REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o7y_1_C DATA FIRST_RESID 118 DATA SEQUENCE HLRPYETLGA HADTMDGVTG TRFSVWAPNA RRVSVVGQFN YWDGRRHPMR DATA SEQUENCE LRKESGIWEL FIPGAHNGQL YKYEMIDANG NLRLKSDPYA FEAQXRPETA DATA SEQUENCE SLICGLPEKV VQTEERKKAN QFDAPISIYE VHLGSWRRHT DNNFWLSYRE DATA SEQUENCE LADQLVPYAK WMGFTHLELL PINEHPFDGS WGYQPTGLYA PTRRFGTRDD DATA SEQUENCE FRYFIDAAHA AGLNVILDWV PGHFPTDDFA LAEFDGTNLY EHSXXXXXXX DATA SEQUENCE XXXXXLIYNY GRREVSNFLV GNALYWIERF GIDALRVDAV ASMIYXXXXX DATA SEQUENCE XXXXXXXXXX XXRENLEAIE FLRNTNRILG EQVSGAVTMA EESTDFPGVS DATA SEQUENCE RPQDMGGLGF WYKWNLGWMH DTLDYMKLDP VYRQYHHDKL TFGILYNYTE DATA SEQUENCE NFVLPLSHDE VVHGKKSILD RMPGDAWQKF ANLRAYYGWM WAFPGKKLLF DATA SEQUENCE MGNEFAQGRE WNHDASLDWH LLEGGDNWHH GVQRLVRDLN LTYRHHKAMH DATA SEQUENCE ELDFDPYGFE WLVVDDKERS VLIFVRRDKE GNEIIVASNF TPVPRHDYRF DATA SEQUENCE GINQPGKWRE ILNTDSMHYH GSNAGNGGTV HSDEIASHGR QHSLSLTLPP DATA SEQUENCE LATIWLVREA E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 118 H HA 0.000 nan 4.556 nan 0.000 0.296 118 H C 0.000 175.324 175.328 -0.006 0.000 0.993 118 H CA 0.000 56.027 56.048 -0.036 0.000 1.023 118 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 119 L N -0.486 120.733 121.223 -0.006 0.000 2.201 119 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 119 L C 1.290 178.190 176.870 0.049 0.000 1.105 119 L CA 1.422 56.280 54.840 0.030 0.000 0.775 119 L CB -0.392 41.679 42.059 0.019 0.000 0.913 119 L HN 0.614 nan 8.230 nan 0.000 0.440 120 R N 0.081 120.546 120.500 -0.057 0.000 2.564 120 R HA 0.196 4.535 4.340 -0.000 0.000 0.282 120 R C -1.656 174.441 176.300 -0.339 0.000 1.573 120 R CA -1.120 54.836 56.100 -0.240 0.000 1.588 120 R CB 0.799 30.819 30.300 -0.468 0.000 1.154 120 R HN -0.024 nan 8.270 nan 0.000 0.606 121 P HA -0.162 nan 4.420 nan 0.000 0.229 121 P C 0.668 177.828 177.300 -0.233 0.000 1.160 121 P CA 0.861 63.887 63.100 -0.123 0.000 0.777 121 P CB 0.069 31.783 31.700 0.024 0.000 0.814 122 Y N 0.170 120.457 120.300 -0.022 0.000 2.574 122 Y HA 0.097 4.646 4.550 -0.001 0.000 0.294 122 Y C 1.669 177.661 175.900 0.154 0.000 1.142 122 Y CA 0.263 58.372 58.100 0.016 0.000 1.314 122 Y CB -1.552 37.026 38.460 0.195 0.000 0.991 122 Y HN -0.030 nan 8.280 nan 0.000 0.555 123 E N 0.424 120.443 120.200 -0.301 0.000 2.371 123 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 123 E C 1.585 177.951 176.600 -0.390 0.000 1.012 123 E CA 1.366 57.588 56.400 -0.298 0.000 0.860 123 E CB 0.093 29.562 29.700 -0.384 0.000 0.811 123 E HN 0.743 nan 8.360 nan 0.000 0.502 124 T N -2.002 112.431 114.554 -0.202 0.000 3.058 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.247 124 T C 0.869 175.623 174.700 0.090 0.000 0.987 124 T CA -0.377 61.643 62.100 -0.134 0.000 1.062 124 T CB -0.115 68.684 68.868 -0.115 0.000 1.048 124 T HN -0.119 nan 8.240 nan 0.000 0.468 125 L N 2.436 123.637 121.223 -0.036 0.000 2.426 125 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 125 L C 1.395 178.266 176.870 0.002 0.000 1.169 125 L CA 0.872 55.650 54.840 -0.103 0.000 0.836 125 L CB 0.314 42.076 42.059 -0.495 0.000 1.112 125 L HN 0.811 nan 8.230 nan 0.000 0.465 126 G N 2.083 110.947 108.800 0.107 0.000 2.408 126 G HA2 0.098 4.058 3.960 -0.000 0.000 0.204 126 G HA3 0.098 4.058 3.960 -0.000 0.000 0.204 126 G C -1.128 173.789 174.900 0.029 0.000 1.186 126 G CA -0.213 44.939 45.100 0.087 0.000 1.139 126 G HN 0.979 nan 8.290 nan 0.000 0.563 127 A N 0.413 123.108 122.820 -0.209 0.000 2.363 127 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 127 A C -0.617 176.663 177.584 -0.506 0.000 1.237 127 A CA -0.337 51.442 52.037 -0.430 0.000 0.773 127 A CB 0.578 19.290 19.000 -0.480 0.000 1.153 127 A HN 0.905 nan 8.150 nan 0.000 0.473 128 H N 1.634 120.597 119.070 -0.177 0.000 2.529 128 H HA 0.547 5.102 4.556 -0.001 0.000 0.348 128 H C 0.370 175.628 175.328 -0.117 0.000 1.079 128 H CA -0.141 55.856 56.048 -0.086 0.000 1.198 128 H CB 2.031 31.777 29.762 -0.027 0.000 1.521 128 H HN 0.841 nan 8.280 nan 0.000 0.514 129 A N 2.653 125.496 122.820 0.039 0.000 2.540 129 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 129 A C 0.006 177.636 177.584 0.077 0.000 1.061 129 A CA 0.649 52.706 52.037 0.034 0.000 0.758 129 A CB -0.085 18.934 19.000 0.032 0.000 0.991 129 A HN 0.737 nan 8.150 nan 0.000 0.502 130 D N -0.300 120.174 120.400 0.124 0.000 2.706 130 D HA 0.527 5.166 4.640 -0.000 0.000 0.225 130 D C -1.221 175.179 176.300 0.168 0.000 1.241 130 D CA -0.024 54.051 54.000 0.125 0.000 0.784 130 D CB 1.626 42.517 40.800 0.151 0.000 1.521 130 D HN 0.366 nan 8.370 nan 0.000 0.461 131 T N 2.587 117.148 114.554 0.011 0.000 2.848 131 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 131 T C -0.408 174.179 174.700 -0.188 0.000 0.995 131 T CA -0.464 61.625 62.100 -0.019 0.000 0.970 131 T CB 0.894 69.768 68.868 0.011 0.000 0.976 131 T HN 0.291 nan 8.240 nan 0.000 0.441 132 M N 2.399 121.846 119.600 -0.254 0.000 2.224 132 M HA 0.315 4.795 4.480 -0.000 0.000 0.281 132 M C -0.336 175.898 176.300 -0.111 0.000 1.025 132 M CA -0.372 54.762 55.300 -0.276 0.000 0.954 132 M CB 1.760 34.033 32.600 -0.546 0.000 1.639 132 M HN 0.691 nan 8.290 nan 0.000 0.461 133 D N 1.960 122.319 120.400 -0.068 0.000 3.006 133 D HA -0.165 4.474 4.640 -0.000 0.000 0.205 133 D C 0.789 177.091 176.300 0.003 0.000 1.075 133 D CA 1.775 55.763 54.000 -0.020 0.000 1.000 133 D CB -0.535 40.265 40.800 0.000 0.000 1.097 133 D HN 1.220 nan 8.370 nan 0.000 0.426 134 G N -0.968 107.833 108.800 0.002 0.000 2.176 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 134 G C 0.184 175.114 174.900 0.049 0.000 0.986 134 G CA 0.216 45.328 45.100 0.020 0.000 0.643 134 G HN 0.529 nan 8.290 nan 0.000 0.522 135 V N 2.834 122.794 119.914 0.076 0.000 2.333 135 V HA 0.606 4.726 4.120 -0.000 0.000 0.274 135 V C 1.101 177.334 176.094 0.232 0.000 1.028 135 V CA 0.011 62.397 62.300 0.144 0.000 0.851 135 V CB 0.847 32.780 31.823 0.183 0.000 1.000 135 V HN 0.704 nan 8.190 nan 0.000 0.456 136 T N 2.452 117.119 114.554 0.188 0.000 2.788 136 T HA 0.792 5.142 4.350 -0.000 0.000 0.287 136 T C 0.428 175.280 174.700 0.254 0.000 1.007 136 T CA 0.442 62.669 62.100 0.212 0.000 1.005 136 T CB 1.753 70.691 68.868 0.116 0.000 1.012 136 T HN 1.270 nan 8.240 nan 0.000 0.530 137 G N 0.244 109.175 108.800 0.218 0.000 2.399 137 G HA2 0.490 4.450 3.960 -0.000 0.000 0.256 137 G HA3 0.490 4.450 3.960 -0.000 0.000 0.256 137 G C -0.665 174.245 174.900 0.016 0.000 1.236 137 G CA -0.200 44.905 45.100 0.009 0.000 0.914 137 G HN 1.483 nan 8.290 nan 0.000 0.482 138 T N -2.008 112.438 114.554 -0.181 0.000 2.893 138 T HA 0.729 5.079 4.350 -0.000 0.000 0.293 138 T C -0.537 174.012 174.700 -0.252 0.000 1.027 138 T CA -0.614 61.344 62.100 -0.237 0.000 0.988 138 T CB 2.498 71.044 68.868 -0.537 0.000 1.043 138 T HN 0.744 nan 8.240 nan 0.000 0.461 139 R N 2.048 122.484 120.500 -0.106 0.000 2.265 139 R HA 0.534 4.874 4.340 -0.000 0.000 0.319 139 R C -1.424 174.754 176.300 -0.203 0.000 1.006 139 R CA -0.730 55.398 56.100 0.046 0.000 0.880 139 R CB 0.387 30.803 30.300 0.194 0.000 1.077 139 R HN 0.626 nan 8.270 nan 0.000 0.454 140 F N 1.904 121.943 119.950 0.147 0.000 2.415 140 F HA 0.370 4.897 4.527 -0.000 0.000 0.348 140 F C 0.107 176.048 175.800 0.236 0.000 1.119 140 F CA -0.314 57.792 58.000 0.176 0.000 1.069 140 F CB 2.196 41.313 39.000 0.196 0.000 1.124 140 F HN 0.361 nan 8.300 nan 0.000 0.472 141 S N 2.271 118.206 115.700 0.391 0.000 2.547 141 S HA 0.720 5.189 4.470 -0.000 0.000 0.281 141 S C -1.366 173.393 174.600 0.264 0.000 1.118 141 S CA -0.775 57.601 58.200 0.292 0.000 0.947 141 S CB 2.177 65.506 63.200 0.215 0.000 1.053 141 S HN 0.489 nan 8.310 nan 0.000 0.482 142 V N 3.558 123.600 119.914 0.214 0.000 2.851 142 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 142 V C -2.059 174.277 176.094 0.404 0.000 1.129 142 V CA -0.665 61.772 62.300 0.229 0.000 0.932 142 V CB 1.717 33.455 31.823 -0.141 0.000 1.024 142 V HN 0.980 nan 8.190 nan 0.000 0.426 143 W N 7.384 128.840 121.300 0.259 0.000 2.358 143 W HA 0.737 5.397 4.660 -0.000 0.000 0.307 143 W C -0.077 176.658 176.519 0.360 0.000 1.203 143 W CA -0.250 57.246 57.345 0.252 0.000 1.279 143 W CB 1.011 30.579 29.460 0.180 0.000 1.264 143 W HN 0.963 nan 8.180 nan 0.000 0.474 144 A N 9.237 132.120 122.820 0.106 0.000 3.044 144 A HA 0.264 4.584 4.320 -0.000 0.000 0.289 144 A C -1.888 175.802 177.584 0.176 0.000 1.236 144 A CA -0.750 51.335 52.037 0.080 0.000 0.871 144 A CB 0.406 19.594 19.000 0.312 0.000 1.424 144 A HN 0.447 nan 8.150 nan 0.000 0.564 145 P HA -0.141 nan 4.420 nan 0.000 0.218 145 P C 0.527 177.874 177.300 0.078 0.000 1.148 145 P CA 1.526 64.631 63.100 0.008 0.000 0.822 145 P CB 0.113 31.808 31.700 -0.008 0.000 0.784 146 N N -0.852 117.890 118.700 0.070 0.000 2.235 146 N HA 0.250 4.990 4.740 -0.000 0.000 0.209 146 N C 0.290 175.867 175.510 0.111 0.000 1.122 146 N CA -0.171 52.925 53.050 0.077 0.000 0.845 146 N CB 0.112 38.614 38.487 0.026 0.000 1.004 146 N HN 0.108 nan 8.380 nan 0.000 0.499 147 A N 0.522 123.457 122.820 0.193 0.000 2.340 147 A HA 0.372 4.692 4.320 -0.000 0.000 0.268 147 A C 0.995 178.718 177.584 0.232 0.000 1.100 147 A CA -0.457 51.650 52.037 0.117 0.000 0.803 147 A CB 0.750 19.726 19.000 -0.041 0.000 1.043 147 A HN 0.234 nan 8.150 nan 0.000 0.488 148 R N 0.400 120.950 120.500 0.084 0.000 2.075 148 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 148 R C 0.742 177.089 176.300 0.078 0.000 1.118 148 R CA 0.692 56.867 56.100 0.126 0.000 0.986 148 R CB 0.141 30.474 30.300 0.054 0.000 0.884 148 R HN 0.642 nan 8.270 nan 0.000 0.439 149 R N 0.939 121.354 120.500 -0.142 0.000 2.621 149 R HA 0.450 4.790 4.340 -0.000 0.000 0.292 149 R C -1.694 174.276 176.300 -0.551 0.000 0.969 149 R CA -0.461 55.473 56.100 -0.275 0.000 0.887 149 R CB 2.318 32.543 30.300 -0.125 0.000 1.180 149 R HN -0.102 nan 8.270 nan 0.000 0.450 150 V N 1.707 121.134 119.914 -0.811 0.000 2.686 150 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 150 V C -0.590 175.314 176.094 -0.316 0.000 1.065 150 V CA -0.687 61.189 62.300 -0.708 0.000 0.894 150 V CB 1.936 32.991 31.823 -1.280 0.000 1.004 150 V HN 0.780 nan 8.190 nan 0.000 0.424 151 S N 2.703 118.335 115.700 -0.114 0.000 2.570 151 S HA 0.765 5.234 4.470 -0.000 0.000 0.286 151 S C -1.028 173.657 174.600 0.141 0.000 1.099 151 S CA -0.481 57.732 58.200 0.021 0.000 0.913 151 S CB 2.085 65.289 63.200 0.006 0.000 1.085 151 S HN 0.513 nan 8.310 nan 0.000 0.480 152 V N 4.779 124.764 119.914 0.119 0.000 2.320 152 V HA 0.386 4.506 4.120 -0.000 0.000 0.265 152 V C 0.434 176.541 176.094 0.022 0.000 1.048 152 V CA -0.477 61.855 62.300 0.054 0.000 0.865 152 V CB 0.258 31.944 31.823 -0.229 0.000 1.043 152 V HN 0.706 nan 8.190 nan 0.000 0.474 153 V N 2.670 122.626 119.914 0.071 0.000 3.234 153 V HA 1.142 5.262 4.120 -0.000 0.000 0.317 153 V C 0.536 176.650 176.094 0.034 0.000 1.081 153 V CA 0.252 62.597 62.300 0.076 0.000 1.037 153 V CB 1.297 33.254 31.823 0.222 0.000 1.148 153 V HN 1.127 nan 8.190 nan 0.000 0.453 154 G N 0.598 109.208 108.800 -0.316 0.000 2.350 154 G HA2 0.149 4.108 3.960 -0.000 0.000 0.276 154 G HA3 0.149 4.108 3.960 -0.000 0.000 0.276 154 G C -1.193 173.143 174.900 -0.941 0.000 1.313 154 G CA -0.629 43.811 45.100 -1.100 0.000 0.903 154 G HN 0.778 nan 8.290 nan 0.000 0.490 155 Q N 1.001 120.366 119.800 -0.725 0.000 2.835 155 Q HA 0.528 4.868 4.340 -0.000 0.000 0.235 155 Q C 0.097 176.042 176.000 -0.091 0.000 1.313 155 Q CA 0.078 55.636 55.803 -0.409 0.000 1.053 155 Q CB -0.493 28.075 28.738 -0.283 0.000 1.443 155 Q HN 0.722 nan 8.270 nan 0.000 0.576 156 F N -1.159 118.500 119.950 -0.486 0.000 3.267 156 F HA 0.122 4.649 4.527 -0.000 0.000 0.401 156 F C 0.162 175.822 175.800 -0.232 0.000 1.112 156 F CA -0.489 57.296 58.000 -0.359 0.000 0.798 156 F CB 0.194 38.983 39.000 -0.351 0.000 1.721 156 F HN 0.268 nan 8.300 nan 0.000 0.489 157 N N -0.538 117.824 118.700 -0.564 0.000 2.142 157 N HA 0.088 4.828 4.740 -0.000 0.000 0.233 157 N C -0.715 174.798 175.510 0.004 0.000 1.335 157 N CA -0.178 52.693 53.050 -0.297 0.000 0.837 157 N CB 0.242 38.490 38.487 -0.399 0.000 1.238 157 N HN 0.316 nan 8.380 nan 0.000 0.501 158 Y N 0.420 120.633 120.300 -0.145 0.000 3.290 158 Y HA -0.216 4.334 4.550 -0.000 0.000 0.203 158 Y C -0.583 175.380 175.900 0.104 0.000 1.548 158 Y CA 0.157 58.250 58.100 -0.012 0.000 1.405 158 Y CB -2.624 35.852 38.460 0.027 0.000 1.500 158 Y HN 0.372 nan 8.280 nan 0.000 0.521 159 W N -0.850 120.498 121.300 0.081 0.000 6.914 159 W HA -0.281 4.379 4.660 -0.000 0.000 0.401 159 W C 0.565 177.103 176.519 0.032 0.000 1.503 159 W CA 1.124 58.502 57.345 0.054 0.000 1.126 159 W CB -0.633 28.856 29.460 0.049 0.000 2.668 159 W HN 0.396 nan 8.180 nan 0.000 1.631 160 D N 0.213 120.698 120.400 0.141 0.000 2.336 160 D HA 0.242 4.881 4.640 -0.000 0.000 0.249 160 D C 1.621 177.952 176.300 0.053 0.000 1.213 160 D CA 0.978 55.028 54.000 0.084 0.000 0.870 160 D CB 0.930 41.747 40.800 0.029 0.000 1.076 160 D HN 0.114 nan 8.370 nan 0.000 0.483 161 G N 4.582 113.417 108.800 0.058 0.000 2.553 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 161 G C 0.678 175.582 174.900 0.006 0.000 1.195 161 G CA 0.636 45.757 45.100 0.035 0.000 0.779 161 G HN 0.633 nan 8.290 nan 0.000 0.577 162 R N -0.709 119.785 120.500 -0.011 0.000 3.301 162 R HA 0.609 4.949 4.340 -0.000 0.000 0.286 162 R C 0.665 176.931 176.300 -0.057 0.000 1.386 162 R CA -0.605 55.479 56.100 -0.027 0.000 1.607 162 R CB 0.852 31.137 30.300 -0.024 0.000 1.305 162 R HN 0.053 nan 8.270 nan 0.000 0.637 163 R N -0.055 120.395 120.500 -0.084 0.000 2.444 163 R HA 0.163 4.502 4.340 -0.000 0.000 0.201 163 R C -0.170 175.921 176.300 -0.348 0.000 0.861 163 R CA 0.367 56.346 56.100 -0.202 0.000 1.034 163 R CB 0.752 30.927 30.300 -0.208 0.000 1.347 163 R HN 0.461 nan 8.270 nan 0.000 0.659 164 H N 1.321 120.333 119.070 -0.097 0.000 2.348 164 H HA 0.349 4.904 4.556 -0.000 0.000 0.232 164 H C -2.379 172.936 175.328 -0.020 0.000 1.419 164 H CA -1.938 54.062 56.048 -0.079 0.000 1.416 164 H CB 1.522 31.185 29.762 -0.164 0.000 1.510 164 H HN -0.018 nan 8.280 nan 0.000 0.507 165 P HA 0.151 nan 4.420 nan 0.000 0.281 165 P C 0.364 177.757 177.300 0.155 0.000 1.252 165 P CA -0.255 62.898 63.100 0.088 0.000 0.778 165 P CB 1.023 32.760 31.700 0.062 0.000 0.895 166 M N 1.997 121.711 119.600 0.190 0.000 2.267 166 M HA 0.406 4.886 4.480 -0.000 0.000 0.303 166 M C 0.743 177.285 176.300 0.403 0.000 1.164 166 M CA -0.252 55.227 55.300 0.298 0.000 1.060 166 M CB 0.965 33.770 32.600 0.342 0.000 1.455 166 M HN 0.194 nan 8.290 nan 0.000 0.483 167 R N 1.127 121.845 120.500 0.362 0.000 2.514 167 R HA 0.523 4.862 4.340 -0.000 0.000 0.301 167 R C -1.368 174.995 176.300 0.105 0.000 0.962 167 R CA -0.675 55.585 56.100 0.267 0.000 0.882 167 R CB 1.290 31.677 30.300 0.145 0.000 1.143 167 R HN 0.717 nan 8.270 nan 0.000 0.452 168 L N 4.438 125.491 121.223 -0.283 0.000 2.380 168 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 168 L C -0.184 176.465 176.870 -0.367 0.000 1.138 168 L CA -0.001 54.338 54.840 -0.835 0.000 0.832 168 L CB 0.551 41.798 42.059 -1.354 0.000 1.124 168 L HN 0.590 nan 8.230 nan 0.000 0.454 169 R N 4.093 124.414 120.500 -0.297 0.000 2.278 169 R HA 0.116 4.455 4.340 -0.000 0.000 0.322 169 R C 0.501 176.710 176.300 -0.151 0.000 1.058 169 R CA -0.636 55.373 56.100 -0.151 0.000 0.991 169 R CB 1.092 31.353 30.300 -0.066 0.000 1.140 169 R HN 0.604 nan 8.270 nan 0.000 0.518 170 K N 1.536 121.852 120.400 -0.140 0.000 2.020 170 K HA -0.235 4.084 4.320 -0.000 0.000 0.212 170 K C 1.315 177.885 176.600 -0.049 0.000 1.050 170 K CA 1.755 57.976 56.287 -0.110 0.000 0.929 170 K CB -0.052 32.399 32.500 -0.081 0.000 0.714 170 K HN 0.481 nan 8.250 nan 0.000 0.443 171 E N 0.585 120.766 120.200 -0.032 0.000 2.510 171 E HA -0.114 4.236 4.350 -0.000 0.000 0.202 171 E C 1.469 178.074 176.600 0.008 0.000 1.072 171 E CA 1.211 57.605 56.400 -0.009 0.000 0.883 171 E CB -0.026 29.667 29.700 -0.011 0.000 0.818 171 E HN 0.302 nan 8.360 nan 0.000 0.548 172 S N -1.204 114.503 115.700 0.012 0.000 2.691 172 S HA 0.352 4.822 4.470 -0.000 0.000 0.258 172 S C 1.602 176.293 174.600 0.151 0.000 1.078 172 S CA 0.364 58.593 58.200 0.048 0.000 1.000 172 S CB 0.039 63.251 63.200 0.020 0.000 0.942 172 S HN 0.598 nan 8.310 nan 0.000 0.521 173 G N 1.416 110.269 108.800 0.088 0.000 2.143 173 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.249 173 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.249 173 G C -0.053 174.953 174.900 0.178 0.000 0.981 173 G CA 0.389 45.562 45.100 0.122 0.000 0.665 173 G HN 0.617 nan 8.290 nan 0.000 0.528 174 I N 0.461 121.107 120.570 0.127 0.000 2.304 174 I HA 0.385 4.554 4.170 -0.000 0.000 0.291 174 I C 0.448 176.588 176.117 0.037 0.000 1.018 174 I CA -0.934 60.474 61.300 0.180 0.000 1.260 174 I CB 0.445 38.551 38.000 0.176 0.000 1.390 174 I HN 0.111 nan 8.210 nan 0.000 0.475 175 W N 5.825 127.196 121.300 0.120 0.000 2.238 175 W HA 0.394 5.053 4.660 -0.001 0.000 0.321 175 W C 0.470 177.055 176.519 0.109 0.000 1.293 175 W CA -0.040 57.358 57.345 0.088 0.000 1.204 175 W CB 0.444 29.930 29.460 0.043 0.000 1.167 175 W HN 0.422 nan 8.180 nan 0.000 0.553 176 E N 2.460 122.863 120.200 0.339 0.000 2.331 176 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 176 E C -2.164 174.618 176.600 0.303 0.000 0.895 176 E CA -0.995 55.577 56.400 0.286 0.000 0.753 176 E CB 1.860 31.680 29.700 0.199 0.000 1.216 176 E HN 0.399 nan 8.360 nan 0.000 0.434 177 L N 4.029 125.459 121.223 0.344 0.000 2.556 177 L HA 0.537 4.877 4.340 -0.000 0.000 0.257 177 L C -2.109 175.021 176.870 0.432 0.000 0.955 177 L CA -0.516 54.535 54.840 0.352 0.000 0.850 177 L CB 1.819 44.068 42.059 0.316 0.000 1.398 177 L HN 0.621 nan 8.230 nan 0.000 0.412 178 F N 5.460 125.547 119.950 0.229 0.000 2.427 178 F HA 0.720 5.246 4.527 -0.001 0.000 0.346 178 F C -0.714 175.219 175.800 0.222 0.000 1.120 178 F CA -0.566 57.553 58.000 0.199 0.000 1.033 178 F CB 0.929 40.003 39.000 0.124 0.000 1.126 178 F HN 0.317 nan 8.300 nan 0.000 0.462 179 I N 8.584 128.877 120.570 -0.462 0.000 2.405 179 I HA 0.279 4.449 4.170 -0.000 0.000 0.280 179 I C -2.334 173.371 176.117 -0.685 0.000 1.027 179 I CA -2.161 58.913 61.300 -0.377 0.000 1.161 179 I CB 1.169 39.161 38.000 -0.014 0.000 1.300 179 I HN 0.375 nan 8.210 nan 0.000 0.463 180 P HA 0.095 nan 4.420 nan 0.000 0.267 180 P C 0.916 178.144 177.300 -0.121 0.000 1.209 180 P CA 0.801 63.681 63.100 -0.368 0.000 0.763 180 P CB 1.108 32.783 31.700 -0.042 0.000 0.816 181 G N 2.688 111.454 108.800 -0.057 0.000 2.254 181 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.225 181 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.225 181 G C 0.371 175.299 174.900 0.047 0.000 1.003 181 G CA -0.020 45.101 45.100 0.036 0.000 0.622 181 G HN 0.841 nan 8.290 nan 0.000 0.507 182 A N 2.555 125.360 122.820 -0.026 0.000 2.484 182 A HA 0.567 4.887 4.320 -0.000 0.000 0.268 182 A C 0.795 178.295 177.584 -0.141 0.000 1.114 182 A CA 0.775 52.746 52.037 -0.109 0.000 0.780 182 A CB -0.439 18.533 19.000 -0.047 0.000 1.061 182 A HN 1.101 nan 8.150 nan 0.000 0.505 183 H N 1.573 120.587 119.070 -0.092 0.000 2.915 183 H HA 0.450 5.006 4.556 -0.000 0.000 0.298 183 H C -0.670 174.603 175.328 -0.092 0.000 1.516 183 H CA -1.198 54.803 56.048 -0.078 0.000 1.480 183 H CB 0.390 30.128 29.762 -0.040 0.000 1.847 183 H HN 0.505 nan 8.280 nan 0.000 0.806 184 N N -0.776 118.038 118.700 0.190 0.000 2.492 184 N HA 0.198 4.938 4.740 -0.000 0.000 0.260 184 N C 1.218 176.809 175.510 0.135 0.000 1.215 184 N CA 1.605 54.718 53.050 0.105 0.000 0.923 184 N CB 0.673 39.212 38.487 0.088 0.000 1.092 184 N HN 0.930 nan 8.380 nan 0.000 0.448 185 G N 0.897 109.731 108.800 0.057 0.000 2.195 185 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 185 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 185 G C -0.114 174.782 174.900 -0.008 0.000 0.984 185 G CA -0.246 44.886 45.100 0.053 0.000 0.633 185 G HN 0.592 nan 8.290 nan 0.000 0.525 186 Q N 0.486 120.219 119.800 -0.111 0.000 2.296 186 Q HA 0.569 4.908 4.340 -0.000 0.000 0.262 186 Q C 0.631 176.534 176.000 -0.163 0.000 0.981 186 Q CA -0.228 55.441 55.803 -0.222 0.000 0.905 186 Q CB 1.041 29.502 28.738 -0.463 0.000 1.186 186 Q HN 0.484 nan 8.270 nan 0.000 0.399 187 L N 4.104 125.242 121.223 -0.142 0.000 2.397 187 L HA 0.342 4.681 4.340 -0.000 0.000 0.271 187 L C -0.410 176.310 176.870 -0.248 0.000 1.148 187 L CA -0.433 54.355 54.840 -0.087 0.000 0.825 187 L CB -0.179 41.904 42.059 0.041 0.000 1.117 187 L HN 0.626 nan 8.230 nan 0.000 0.456 188 Y N 0.834 120.939 120.300 -0.325 0.000 2.581 188 Y HA 0.708 5.257 4.550 -0.001 0.000 0.337 188 Y C -1.330 174.453 175.900 -0.195 0.000 1.108 188 Y CA -1.382 56.467 58.100 -0.417 0.000 1.033 188 Y CB 1.452 39.602 38.460 -0.517 0.000 1.318 188 Y HN 0.421 nan 8.280 nan 0.000 0.459 189 K N 1.309 121.603 120.400 -0.177 0.000 2.399 189 K HA 0.513 4.832 4.320 -0.000 0.000 0.260 189 K C -2.054 174.410 176.600 -0.227 0.000 1.049 189 K CA -1.243 54.914 56.287 -0.217 0.000 0.890 189 K CB 2.184 34.764 32.500 0.133 0.000 1.430 189 K HN 0.629 nan 8.250 nan 0.000 0.459 190 Y N 1.231 121.587 120.300 0.094 0.000 2.369 190 Y HA 0.208 4.757 4.550 -0.000 0.000 0.337 190 Y C -0.093 175.801 175.900 -0.010 0.000 0.961 190 Y CA -0.710 57.425 58.100 0.059 0.000 1.186 190 Y CB 1.263 39.764 38.460 0.070 0.000 1.139 190 Y HN 0.468 nan 8.280 nan 0.000 0.494 191 E N 5.796 126.072 120.200 0.127 0.000 2.089 191 E HA 0.371 4.721 4.350 -0.000 0.000 0.284 191 E C -0.785 175.785 176.600 -0.051 0.000 1.023 191 E CA -0.433 55.987 56.400 0.033 0.000 0.819 191 E CB 0.515 30.242 29.700 0.045 0.000 1.076 191 E HN 0.727 nan 8.360 nan 0.000 0.396 192 M N 5.421 124.958 119.600 -0.106 0.000 2.530 192 M HA 0.389 4.869 4.480 -0.000 0.000 0.307 192 M C -1.597 174.603 176.300 -0.168 0.000 1.161 192 M CA -0.912 54.271 55.300 -0.196 0.000 0.903 192 M CB 1.420 33.854 32.600 -0.277 0.000 1.711 192 M HN 0.368 nan 8.290 nan 0.000 0.451 193 I N 4.874 125.339 120.570 -0.176 0.000 2.291 193 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 193 I C 0.257 176.306 176.117 -0.113 0.000 1.050 193 I CA -0.094 61.134 61.300 -0.120 0.000 1.245 193 I CB 0.263 38.210 38.000 -0.089 0.000 1.405 193 I HN 0.801 nan 8.210 nan 0.000 0.478 194 D N 6.220 126.561 120.400 -0.098 0.000 2.274 194 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 194 D C 1.168 177.447 176.300 -0.034 0.000 1.274 194 D CA -0.118 53.835 54.000 -0.078 0.000 0.998 194 D CB 0.727 41.484 40.800 -0.072 0.000 1.139 194 D HN 0.428 nan 8.370 nan 0.000 0.540 195 A N -0.350 122.460 122.820 -0.017 0.000 1.972 195 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 195 A C 1.586 179.170 177.584 0.000 0.000 1.169 195 A CA 1.237 53.276 52.037 0.003 0.000 0.635 195 A CB -0.597 18.407 19.000 0.007 0.000 0.810 195 A HN 0.559 nan 8.150 nan 0.000 0.446 196 N N -1.068 117.627 118.700 -0.008 0.000 2.270 196 N HA 0.233 4.973 4.740 -0.000 0.000 0.198 196 N C 1.048 176.551 175.510 -0.012 0.000 1.117 196 N CA 0.962 54.007 53.050 -0.007 0.000 0.845 196 N CB 0.595 39.078 38.487 -0.006 0.000 0.980 196 N HN 0.624 nan 8.380 nan 0.000 0.486 197 G N 0.400 109.189 108.800 -0.017 0.000 2.175 197 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 197 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 197 G C 0.003 174.884 174.900 -0.032 0.000 0.982 197 G CA -0.309 44.778 45.100 -0.021 0.000 0.641 197 G HN 0.422 nan 8.290 nan 0.000 0.527 198 N N -0.424 118.253 118.700 -0.037 0.000 2.371 198 N HA 0.471 5.211 4.740 -0.000 0.000 0.243 198 N C -0.366 175.106 175.510 -0.063 0.000 1.287 198 N CA -0.168 52.853 53.050 -0.048 0.000 0.911 198 N CB 0.723 39.181 38.487 -0.047 0.000 1.142 198 N HN 0.189 nan 8.380 nan 0.000 0.451 199 L N 2.124 123.307 121.223 -0.067 0.000 2.337 199 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 199 L C -1.033 175.784 176.870 -0.087 0.000 1.018 199 L CA -0.303 54.492 54.840 -0.074 0.000 0.876 199 L CB 0.149 42.172 42.059 -0.061 0.000 1.236 199 L HN 0.436 nan 8.230 nan 0.000 0.436 200 R N 4.753 125.193 120.500 -0.100 0.000 2.637 200 R HA 0.568 4.907 4.340 -0.000 0.000 0.291 200 R C -1.000 175.244 176.300 -0.094 0.000 0.963 200 R CA -0.886 55.148 56.100 -0.110 0.000 0.901 200 R CB 2.027 32.254 30.300 -0.121 0.000 1.160 200 R HN 0.552 nan 8.270 nan 0.000 0.457 201 L N 2.679 123.854 121.223 -0.080 0.000 2.349 201 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 201 L C 0.377 177.229 176.870 -0.031 0.000 1.115 201 L CA -0.253 54.563 54.840 -0.039 0.000 0.820 201 L CB 0.528 42.562 42.059 -0.041 0.000 1.135 201 L HN 0.144 nan 8.230 nan 0.000 0.445 202 K N 2.227 122.639 120.400 0.020 0.000 2.463 202 K HA 0.280 4.600 4.320 -0.000 0.000 0.255 202 K C -0.807 175.879 176.600 0.142 0.000 0.942 202 K CA -0.393 55.936 56.287 0.070 0.000 0.814 202 K CB 2.103 34.587 32.500 -0.026 0.000 1.122 202 K HN 0.465 nan 8.250 nan 0.000 0.425 203 S N 2.057 117.821 115.700 0.108 0.000 2.528 203 S HA -0.006 4.463 4.470 -0.000 0.000 0.277 203 S C -0.164 174.523 174.600 0.144 0.000 1.297 203 S CA -0.315 57.900 58.200 0.024 0.000 1.052 203 S CB 0.321 63.519 63.200 -0.003 0.000 0.917 203 S HN 0.433 nan 8.310 nan 0.000 0.492 204 D N 5.208 125.640 120.400 0.052 0.000 2.472 204 D HA 0.102 4.742 4.640 -0.000 0.000 0.248 204 D C -1.450 174.947 176.300 0.162 0.000 1.174 204 D CA -1.519 52.658 54.000 0.296 0.000 0.883 204 D CB 1.152 42.117 40.800 0.275 0.000 1.149 204 D HN 0.272 nan 8.370 nan 0.000 0.488 205 P HA -0.132 nan 4.420 nan 0.000 0.218 205 P C -0.043 177.190 177.300 -0.111 0.000 1.148 205 P CA 1.185 64.269 63.100 -0.027 0.000 0.822 205 P CB -0.016 31.565 31.700 -0.198 0.000 0.784 206 Y N -0.781 119.482 120.300 -0.060 0.000 2.883 206 Y HA 0.478 5.027 4.550 -0.001 0.000 0.385 206 Y C 0.691 176.124 175.900 -0.778 0.000 1.067 206 Y CA -1.022 56.762 58.100 -0.526 0.000 1.682 206 Y CB -0.553 37.586 38.460 -0.535 0.000 1.606 206 Y HN -0.147 nan 8.280 nan 0.000 0.508 207 A N -0.072 122.547 122.820 -0.334 0.000 2.362 207 A HA 0.371 4.691 4.320 -0.000 0.000 0.276 207 A C 0.031 177.435 177.584 -0.300 0.000 1.153 207 A CA -0.227 51.639 52.037 -0.286 0.000 0.813 207 A CB -0.046 18.890 19.000 -0.108 0.000 1.081 207 A HN 0.563 nan 8.150 nan 0.000 0.507 208 F N 0.585 120.612 119.950 0.127 0.000 2.776 208 F HA 0.268 4.795 4.527 0.000 0.000 0.300 208 F C 0.975 176.904 175.800 0.215 0.000 1.116 208 F CA 0.657 58.768 58.000 0.185 0.000 1.375 208 F CB 0.259 39.386 39.000 0.212 0.000 1.109 208 F HN 0.684 nan 8.300 nan 0.000 0.585 209 E N -0.048 120.312 120.200 0.267 0.000 2.363 209 E HA 0.668 5.017 4.350 -0.000 0.000 0.281 209 E C -1.556 175.110 176.600 0.110 0.000 0.953 209 E CA -0.705 55.816 56.400 0.203 0.000 0.778 209 E CB 1.797 31.629 29.700 0.219 0.000 1.220 209 E HN -0.024 nan 8.360 nan 0.000 0.431 210 A N 2.698 125.564 122.820 0.075 0.000 2.435 210 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 210 A C -0.799 176.797 177.584 0.020 0.000 1.147 210 A CA -0.674 51.377 52.037 0.025 0.000 0.775 210 A CB 1.482 20.483 19.000 0.003 0.000 1.340 210 A HN 0.696 nan 8.150 nan 0.000 0.427 214 P HA 0.218 nan 4.420 nan 0.000 0.206 214 P C -0.799 176.449 177.300 -0.085 0.000 1.093 214 P CA 0.086 63.148 63.100 -0.064 0.000 0.703 214 P CB 0.081 31.750 31.700 -0.052 0.000 0.622 215 E N -2.353 117.796 120.200 -0.085 0.000 8.710 215 E HA -0.066 4.283 4.350 -0.000 0.000 0.468 215 E C -0.674 175.888 176.600 -0.064 0.000 1.162 215 E CA 1.079 57.435 56.400 -0.073 0.000 2.026 215 E CB -1.328 28.330 29.700 -0.070 0.000 1.008 215 E HN 0.592 nan 8.360 nan 0.000 0.263 216 T N -1.605 112.913 114.554 -0.059 0.000 2.906 216 T HA 0.958 5.308 4.350 -0.000 0.000 0.295 216 T C -0.321 174.360 174.700 -0.032 0.000 1.075 216 T CA 0.063 62.137 62.100 -0.044 0.000 1.005 216 T CB 2.458 71.306 68.868 -0.034 0.000 1.136 216 T HN 1.432 nan 8.240 nan 0.000 0.498 217 A N 0.583 123.386 122.820 -0.028 0.000 2.395 217 A HA 0.702 5.021 4.320 -0.000 0.000 0.296 217 A C -0.723 176.796 177.584 -0.107 0.000 0.983 217 A CA -0.474 51.543 52.037 -0.033 0.000 0.581 217 A CB 0.181 19.232 19.000 0.085 0.000 1.426 217 A HN 1.350 nan 8.150 nan 0.000 0.503 218 S N -1.114 114.428 115.700 -0.264 0.000 2.607 218 S HA 0.843 5.313 4.470 -0.000 0.000 0.303 218 S C -1.191 173.275 174.600 -0.223 0.000 1.086 218 S CA -0.260 57.721 58.200 -0.365 0.000 0.995 218 S CB 1.232 63.961 63.200 -0.785 0.000 1.084 218 S HN 1.774 nan 8.310 nan 0.000 0.507 219 L N 4.215 125.455 121.223 0.029 0.000 2.409 219 L HA 0.637 4.976 4.340 -0.000 0.000 0.272 219 L C -1.112 175.910 176.870 0.254 0.000 0.980 219 L CA -0.747 54.190 54.840 0.162 0.000 0.826 219 L CB 1.296 43.414 42.059 0.099 0.000 1.268 219 L HN 0.698 nan 8.230 nan 0.000 0.407 220 I N 5.389 126.071 120.570 0.185 0.000 2.581 220 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 220 I C 0.804 176.958 176.117 0.062 0.000 1.129 220 I CA 0.173 61.494 61.300 0.035 0.000 1.397 220 I CB 0.255 38.164 38.000 -0.152 0.000 1.399 220 I HN 0.987 nan 8.210 nan 0.000 0.537 221 C N 2.729 122.089 119.300 0.100 0.000 4.638 221 C HA 0.607 5.067 4.460 -0.000 0.000 0.525 221 C C 0.868 175.909 174.990 0.085 0.000 1.131 221 C CA 0.161 59.240 59.018 0.102 0.000 2.519 221 C CB -0.171 27.656 27.740 0.146 0.000 3.429 221 C HN 1.073 nan 8.230 nan 0.000 0.430 222 G N 1.621 110.501 108.800 0.134 0.000 2.587 222 G HA2 0.123 4.083 3.960 -0.000 0.000 0.212 222 G HA3 0.123 4.083 3.960 -0.000 0.000 0.212 222 G C -1.231 173.554 174.900 -0.191 0.000 1.327 222 G CA -0.150 44.957 45.100 0.012 0.000 0.898 222 G HN 0.732 nan 8.290 nan 0.000 0.551 223 L N 2.777 123.875 121.223 -0.208 0.000 2.350 223 L HA 0.589 4.928 4.340 -0.000 0.000 0.275 223 L C -0.980 175.793 176.870 -0.162 0.000 1.099 223 L CA -1.359 53.330 54.840 -0.251 0.000 0.808 223 L CB 0.543 42.531 42.059 -0.118 0.000 1.149 223 L HN 0.628 nan 8.230 nan 0.000 0.442 224 P HA 0.195 nan 4.420 nan 0.000 0.276 224 P C -0.673 176.515 177.300 -0.187 0.000 1.252 224 P CA -0.697 62.259 63.100 -0.241 0.000 0.802 224 P CB 0.619 32.043 31.700 -0.460 0.000 1.035 225 E N 0.671 120.785 120.200 -0.144 0.000 2.418 225 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 225 E C -0.077 176.454 176.600 -0.115 0.000 1.070 225 E CA 0.134 56.472 56.400 -0.103 0.000 0.931 225 E CB 0.257 29.912 29.700 -0.076 0.000 0.954 225 E HN 0.135 nan 8.360 nan 0.000 0.439 226 K N 2.121 122.473 120.400 -0.079 0.000 2.379 226 K HA 0.132 4.451 4.320 -0.000 0.000 0.284 226 K C -0.865 175.696 176.600 -0.065 0.000 1.044 226 K CA -0.334 55.913 56.287 -0.067 0.000 0.974 226 K CB 0.737 33.213 32.500 -0.039 0.000 0.962 226 K HN 0.288 nan 8.250 nan 0.000 0.474 227 V N 3.758 123.632 119.914 -0.065 0.000 2.406 227 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 227 V C 0.415 176.479 176.094 -0.051 0.000 1.043 227 V CA -0.938 61.330 62.300 -0.053 0.000 0.915 227 V CB 1.145 32.946 31.823 -0.036 0.000 0.988 227 V HN 0.395 nan 8.190 nan 0.000 0.466 228 V N 5.157 125.038 119.914 -0.056 0.000 2.488 228 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 228 V C 0.458 176.501 176.094 -0.086 0.000 1.046 228 V CA -0.032 62.231 62.300 -0.062 0.000 0.986 228 V CB 1.275 33.065 31.823 -0.055 0.000 0.989 228 V HN 1.013 nan 8.190 nan 0.000 0.475 229 Q N 3.445 123.190 119.800 -0.093 0.000 2.304 229 Q HA 0.283 4.622 4.340 -0.000 0.000 0.260 229 Q C 0.397 176.321 176.000 -0.127 0.000 0.965 229 Q CA -0.456 55.269 55.803 -0.130 0.000 0.898 229 Q CB 1.058 29.725 28.738 -0.119 0.000 1.196 229 Q HN 0.937 nan 8.270 nan 0.000 0.402 230 T N 0.367 114.825 114.554 -0.160 0.000 2.868 230 T HA 0.058 4.408 4.350 -0.000 0.000 0.292 230 T C 0.888 175.520 174.700 -0.113 0.000 1.028 230 T CA -0.469 61.553 62.100 -0.129 0.000 1.059 230 T CB 1.219 70.003 68.868 -0.141 0.000 0.991 230 T HN 0.779 nan 8.240 nan 0.000 0.531 231 E N 0.709 120.857 120.200 -0.087 0.000 2.077 231 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 231 E C 1.866 178.420 176.600 -0.076 0.000 0.989 231 E CA 1.533 57.889 56.400 -0.073 0.000 0.800 231 E CB -0.322 29.345 29.700 -0.056 0.000 0.746 231 E HN 0.820 nan 8.360 nan 0.000 0.452 232 E N -0.126 120.026 120.200 -0.081 0.000 2.153 232 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 232 E C 2.056 178.602 176.600 -0.089 0.000 0.988 232 E CA 1.023 57.378 56.400 -0.075 0.000 0.811 232 E CB -0.086 29.570 29.700 -0.073 0.000 0.746 232 E HN 0.218 nan 8.360 nan 0.000 0.466 233 R N 0.442 120.867 120.500 -0.125 0.000 2.119 233 R HA 0.050 4.390 4.340 -0.000 0.000 0.222 233 R C 2.004 178.239 176.300 -0.109 0.000 1.088 233 R CA 0.864 56.877 56.100 -0.145 0.000 0.984 233 R CB -0.079 30.079 30.300 -0.237 0.000 0.884 233 R HN 0.124 nan 8.270 nan 0.000 0.447 234 K N 0.666 121.004 120.400 -0.104 0.000 2.057 234 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 234 K C 2.051 178.609 176.600 -0.071 0.000 1.050 234 K CA 0.879 57.108 56.287 -0.096 0.000 0.935 234 K CB 0.021 32.462 32.500 -0.099 0.000 0.715 234 K HN -0.038 nan 8.250 nan 0.000 0.439 235 K N 0.916 121.284 120.400 -0.055 0.000 2.020 235 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 235 K C 2.163 178.760 176.600 -0.007 0.000 1.050 235 K CA 1.552 57.821 56.287 -0.031 0.000 0.929 235 K CB -0.440 32.043 32.500 -0.027 0.000 0.714 235 K HN 0.164 nan 8.250 nan 0.000 0.443 236 A N 1.240 124.060 122.820 -0.001 0.000 2.234 236 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 236 A C 1.630 179.307 177.584 0.154 0.000 1.167 236 A CA 1.458 53.529 52.037 0.057 0.000 0.698 236 A CB -0.645 18.373 19.000 0.029 0.000 0.779 236 A HN 0.452 nan 8.150 nan 0.000 0.475 237 N N -1.115 117.634 118.700 0.082 0.000 2.392 237 N HA 0.016 4.756 4.740 -0.000 0.000 0.177 237 N C 0.426 175.973 175.510 0.061 0.000 1.066 237 N CA -0.189 52.913 53.050 0.086 0.000 0.895 237 N CB 0.144 38.625 38.487 -0.010 0.000 0.988 237 N HN 0.616 nan 8.380 nan 0.000 0.457 238 Q N -0.154 119.653 119.800 0.013 0.000 2.535 238 Q HA 0.029 4.369 4.340 -0.000 0.000 0.228 238 Q C 0.434 176.539 176.000 0.174 0.000 1.062 238 Q CA 0.096 55.870 55.803 -0.049 0.000 0.967 238 Q CB 0.528 29.256 28.738 -0.017 0.000 1.273 238 Q HN 0.283 nan 8.270 nan 0.000 0.554 239 F N 0.535 120.685 119.950 0.332 0.000 2.234 239 F HA -0.158 4.369 4.527 0.000 0.000 0.299 239 F C 1.735 177.756 175.800 0.369 0.000 1.087 239 F CA 0.494 58.777 58.000 0.471 0.000 1.340 239 F CB 0.079 39.326 39.000 0.411 0.000 1.031 239 F HN 0.603 nan 8.300 nan 0.000 0.500 240 D N 0.158 120.794 120.400 0.393 0.000 2.325 240 D HA 0.141 4.781 4.640 -0.000 0.000 0.225 240 D C 0.378 176.821 176.300 0.239 0.000 1.096 240 D CA 0.103 54.267 54.000 0.272 0.000 0.844 240 D CB -0.460 40.464 40.800 0.205 0.000 0.925 240 D HN 0.076 nan 8.370 nan 0.000 0.513 241 A N 1.458 124.386 122.820 0.179 0.000 2.304 241 A HA 0.562 4.882 4.320 -0.000 0.000 0.301 241 A C -2.487 175.022 177.584 -0.126 0.000 1.132 241 A CA -1.545 50.501 52.037 0.015 0.000 0.819 241 A CB 0.608 19.632 19.000 0.039 0.000 1.094 241 A HN 0.009 nan 8.150 nan 0.000 0.492 242 P HA 0.270 nan 4.420 nan 0.000 0.276 242 P C -0.915 176.346 177.300 -0.066 0.000 1.253 242 P CA 0.524 63.296 63.100 -0.547 0.000 0.766 242 P CB 0.374 31.448 31.700 -1.043 0.000 0.845 243 I N 2.341 122.985 120.570 0.123 0.000 2.405 243 I HA 0.172 4.341 4.170 -0.000 0.000 0.280 243 I C 0.322 176.485 176.117 0.075 0.000 1.027 243 I CA -0.369 60.944 61.300 0.021 0.000 1.161 243 I CB 1.373 39.258 38.000 -0.190 0.000 1.300 243 I HN 0.234 nan 8.210 nan 0.000 0.463 244 S N 7.720 123.536 115.700 0.194 0.000 2.520 244 S HA 0.600 5.070 4.470 -0.000 0.000 0.324 244 S C -0.426 174.406 174.600 0.387 0.000 1.069 244 S CA -0.481 57.853 58.200 0.223 0.000 1.121 244 S CB 0.285 63.673 63.200 0.313 0.000 0.971 244 S HN 0.417 nan 8.310 nan 0.000 0.463 245 I N 4.893 125.598 120.570 0.225 0.000 2.385 245 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 245 I C -0.591 175.588 176.117 0.103 0.000 0.988 245 I CA -0.843 60.566 61.300 0.182 0.000 1.265 245 I CB 1.117 39.141 38.000 0.040 0.000 1.388 245 I HN 0.641 nan 8.210 nan 0.000 0.480 246 Y N 5.994 126.127 120.300 -0.278 0.000 2.402 246 Y HA 0.278 4.828 4.550 -0.001 0.000 0.332 246 Y C 0.070 175.809 175.900 -0.268 0.000 0.960 246 Y CA -0.607 57.104 58.100 -0.649 0.000 1.228 246 Y CB 0.804 38.550 38.460 -1.191 0.000 1.120 246 Y HN 0.554 nan 8.280 nan 0.000 0.491 247 E N 6.142 126.074 120.200 -0.446 0.000 2.229 247 E HA 0.416 4.766 4.350 -0.000 0.000 0.283 247 E C -1.372 174.944 176.600 -0.474 0.000 1.030 247 E CA -0.531 55.721 56.400 -0.247 0.000 0.836 247 E CB 1.016 30.760 29.700 0.074 0.000 1.068 247 E HN 0.556 nan 8.360 nan 0.000 0.401 248 V N 2.261 121.974 119.914 -0.334 0.000 2.760 248 V HA 0.368 4.488 4.120 -0.000 0.000 0.309 248 V C -0.764 175.285 176.094 -0.076 0.000 1.077 248 V CA -0.948 61.141 62.300 -0.351 0.000 0.910 248 V CB 1.735 33.291 31.823 -0.445 0.000 1.008 248 V HN 0.760 nan 8.190 nan 0.000 0.424 249 H N 4.631 123.644 119.070 -0.095 0.000 2.594 249 H HA 0.446 5.002 4.556 -0.000 0.000 0.304 249 H C 0.431 175.810 175.328 0.085 0.000 1.068 249 H CA -0.517 55.561 56.048 0.051 0.000 1.308 249 H CB 1.828 31.731 29.762 0.234 0.000 1.409 249 H HN 0.848 nan 8.280 nan 0.000 0.460 250 L N 3.587 124.600 121.223 -0.350 0.000 2.353 250 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 250 L C 2.160 178.770 176.870 -0.433 0.000 1.133 250 L CA 1.214 55.766 54.840 -0.480 0.000 0.798 250 L CB -0.040 41.523 42.059 -0.827 0.000 0.922 250 L HN 0.723 nan 8.230 nan 0.000 0.445 251 G N -1.394 107.217 108.800 -0.314 0.000 3.088 251 G HA2 0.007 3.966 3.960 -0.000 0.000 0.217 251 G HA3 0.007 3.966 3.960 -0.000 0.000 0.217 251 G C 0.955 176.254 174.900 0.664 0.000 1.159 251 G CA 0.672 45.940 45.100 0.280 0.000 0.760 251 G HN 0.448 nan 8.290 nan 0.000 0.550 252 S N -2.531 113.508 115.700 0.564 0.000 2.998 252 S HA 0.048 4.518 4.470 -0.000 0.000 0.256 252 S C 0.919 175.830 174.600 0.519 0.000 0.970 252 S CA -0.477 58.093 58.200 0.617 0.000 1.238 252 S CB -0.567 63.138 63.200 0.843 0.000 1.170 252 S HN 0.345 nan 8.310 nan 0.000 0.663 253 W N 3.086 124.539 121.300 0.254 0.000 2.408 253 W HA 0.387 5.047 4.660 -0.001 0.000 0.311 253 W C 0.649 177.408 176.519 0.400 0.000 1.190 253 W CA 0.860 58.350 57.345 0.242 0.000 1.321 253 W CB 0.195 29.738 29.460 0.139 0.000 1.143 253 W HN 0.132 nan 8.180 nan 0.000 0.501 254 R N 0.095 120.726 120.500 0.219 0.000 2.774 254 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 254 R C -0.940 175.402 176.300 0.070 0.000 1.000 254 R CA -0.960 55.123 56.100 -0.029 0.000 0.906 254 R CB 2.127 32.170 30.300 -0.428 0.000 1.227 254 R HN -0.303 nan 8.270 nan 0.000 0.468 255 R N 0.476 120.969 120.500 -0.011 0.000 2.808 255 R HA 0.310 4.649 4.340 -0.000 0.000 0.272 255 R C -1.047 175.201 176.300 -0.088 0.000 0.995 255 R CA -1.066 55.037 56.100 0.004 0.000 0.917 255 R CB 1.401 31.727 30.300 0.043 0.000 1.217 255 R HN 0.659 nan 8.270 nan 0.000 0.471 256 H N 0.303 119.392 119.070 0.032 0.000 2.848 256 H HA 0.045 4.601 4.556 -0.001 0.000 0.317 256 H C 0.680 175.985 175.328 -0.039 0.000 1.046 256 H CA 0.634 56.685 56.048 0.005 0.000 1.470 256 H CB 0.682 30.466 29.762 0.036 0.000 1.483 256 H HN 0.497 nan 8.280 nan 0.000 0.548 257 T N -0.238 114.355 114.554 0.065 0.000 3.473 257 T HA 0.024 4.373 4.350 -0.000 0.000 0.247 257 T C 0.190 174.890 174.700 -0.000 0.000 1.010 257 T CA -0.143 61.963 62.100 0.011 0.000 0.940 257 T CB -0.104 68.762 68.868 -0.003 0.000 1.068 257 T HN 0.569 nan 8.240 nan 0.000 0.604 258 D N 1.918 122.317 120.400 -0.000 0.000 3.208 258 D HA 0.017 4.657 4.640 -0.000 0.000 0.281 258 D C 1.778 178.016 176.300 -0.104 0.000 1.328 258 D CA 0.441 54.420 54.000 -0.035 0.000 1.102 258 D CB -0.224 40.568 40.800 -0.014 0.000 1.267 258 D HN 0.641 nan 8.370 nan 0.000 0.405 259 N N -0.409 118.186 118.700 -0.175 0.000 2.332 259 N HA 0.008 4.748 4.740 -0.000 0.000 0.190 259 N C 0.359 175.514 175.510 -0.592 0.000 1.117 259 N CA 0.155 52.968 53.050 -0.394 0.000 0.883 259 N CB 0.663 38.861 38.487 -0.481 0.000 1.089 259 N HN -0.106 nan 8.380 nan 0.000 0.480 260 N N -1.182 117.297 118.700 -0.368 0.000 3.016 260 N HA -0.142 4.598 4.740 -0.000 0.000 0.223 260 N C -1.211 174.149 175.510 -0.250 0.000 0.922 260 N CA 0.195 53.080 53.050 -0.275 0.000 0.998 260 N CB -1.567 36.751 38.487 -0.281 0.000 1.064 260 N HN 0.136 nan 8.380 nan 0.000 0.566 261 F N 0.586 120.531 119.950 -0.009 0.000 2.440 261 F HA 0.339 4.866 4.527 -0.001 0.000 0.323 261 F C 1.504 177.382 175.800 0.129 0.000 1.192 261 F CA -0.323 57.647 58.000 -0.049 0.000 1.252 261 F CB 0.102 39.112 39.000 0.016 0.000 1.214 261 F HN -0.081 nan 8.300 nan 0.000 0.578 262 W N 1.995 123.550 121.300 0.426 0.000 2.160 262 W HA 0.109 4.769 4.660 -0.001 0.000 0.352 262 W C 0.068 176.781 176.519 0.323 0.000 1.288 262 W CA -0.601 56.949 57.345 0.341 0.000 1.279 262 W CB 0.041 29.739 29.460 0.398 0.000 1.181 262 W HN 0.155 nan 8.180 nan 0.000 0.593 263 L N 2.770 124.253 121.223 0.432 0.000 2.380 263 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 263 L C 1.120 178.135 176.870 0.242 0.000 1.138 263 L CA -0.136 54.856 54.840 0.253 0.000 0.832 263 L CB 0.485 42.610 42.059 0.109 0.000 1.124 263 L HN 0.375 nan 8.230 nan 0.000 0.454 264 S N 1.537 117.380 115.700 0.237 0.000 2.634 264 S HA 0.116 4.585 4.470 -0.000 0.000 0.261 264 S C 0.971 175.614 174.600 0.072 0.000 1.271 264 S CA -0.439 57.857 58.200 0.159 0.000 0.985 264 S CB 0.454 63.771 63.200 0.195 0.000 0.968 264 S HN 0.425 nan 8.310 nan 0.000 0.568 265 Y N 0.683 121.079 120.300 0.160 0.000 2.256 265 Y HA -0.039 4.510 4.550 -0.000 0.000 0.288 265 Y C 2.744 178.769 175.900 0.208 0.000 1.155 265 Y CA 1.404 59.553 58.100 0.082 0.000 1.203 265 Y CB -0.444 38.140 38.460 0.206 0.000 0.980 265 Y HN 0.604 nan 8.280 nan 0.000 0.530 266 R N -0.240 120.486 120.500 0.377 0.000 2.153 266 R HA -0.075 4.264 4.340 -0.000 0.000 0.218 266 R C 1.925 178.404 176.300 0.299 0.000 1.072 266 R CA 1.087 57.403 56.100 0.360 0.000 0.990 266 R CB -0.125 30.295 30.300 0.199 0.000 0.889 266 R HN 0.467 nan 8.270 nan 0.000 0.452 267 E N 0.839 121.181 120.200 0.236 0.000 2.046 267 E HA -0.114 4.235 4.350 -0.000 0.000 0.190 267 E C 2.029 178.752 176.600 0.204 0.000 0.982 267 E CA 0.797 57.318 56.400 0.201 0.000 0.800 267 E CB -0.025 29.787 29.700 0.187 0.000 0.756 267 E HN 0.204 nan 8.360 nan 0.000 0.449 268 L N 0.879 122.214 121.223 0.187 0.000 2.042 268 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 268 L C 2.608 179.689 176.870 0.351 0.000 1.076 268 L CA 1.077 56.029 54.840 0.187 0.000 0.749 268 L CB -0.538 41.483 42.059 -0.063 0.000 0.893 268 L HN 0.172 nan 8.230 nan 0.000 0.432 269 A N -0.769 122.341 122.820 0.483 0.000 2.032 269 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 269 A C 1.817 179.510 177.584 0.181 0.000 1.165 269 A CA 2.135 54.397 52.037 0.375 0.000 0.645 269 A CB -0.362 18.866 19.000 0.380 0.000 0.807 269 A HN 0.422 nan 8.150 nan 0.000 0.453 270 D N -2.018 118.503 120.400 0.202 0.000 2.379 270 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 270 D C 1.785 178.166 176.300 0.134 0.000 1.065 270 D CA 0.466 54.553 54.000 0.146 0.000 0.848 270 D CB 0.346 41.237 40.800 0.151 0.000 0.949 270 D HN 0.662 nan 8.370 nan 0.000 0.509 271 Q N -0.448 119.457 119.800 0.173 0.000 2.620 271 Q HA 0.108 4.448 4.340 -0.000 0.000 0.232 271 Q C 1.827 177.984 176.000 0.263 0.000 0.836 271 Q CA -0.200 55.732 55.803 0.216 0.000 0.938 271 Q CB 0.369 29.253 28.738 0.243 0.000 1.242 271 Q HN -0.006 nan 8.270 nan 0.000 0.624 272 L N 1.247 122.537 121.223 0.112 0.000 2.017 272 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 272 L C 2.069 178.939 176.870 -0.001 0.000 1.073 272 L CA 1.545 56.222 54.840 -0.272 0.000 0.745 272 L CB -0.479 41.300 42.059 -0.468 0.000 0.894 272 L HN 0.014 nan 8.230 nan 0.000 0.432 273 V N 0.441 120.378 119.914 0.039 0.000 2.237 273 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 273 V C -0.028 176.099 176.094 0.055 0.000 1.046 273 V CA 2.353 64.643 62.300 -0.017 0.000 1.007 273 V CB -1.844 29.903 31.823 -0.126 0.000 0.638 273 V HN 0.368 nan 8.190 nan 0.000 0.445 274 P HA -0.170 nan 4.420 nan 0.000 0.218 274 P C 1.506 178.919 177.300 0.187 0.000 1.149 274 P CA 1.364 64.531 63.100 0.113 0.000 0.817 274 P CB -0.113 31.639 31.700 0.087 0.000 0.785 275 Y N 1.042 121.414 120.300 0.120 0.000 2.114 275 Y HA -0.208 4.342 4.550 -0.001 0.000 0.284 275 Y C 2.426 178.443 175.900 0.195 0.000 1.143 275 Y CA 2.009 60.223 58.100 0.190 0.000 1.135 275 Y CB -1.010 37.620 38.460 0.283 0.000 0.980 275 Y HN -0.110 nan 8.280 nan 0.000 0.499 276 A N 0.456 123.391 122.820 0.192 0.000 1.933 276 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 276 A C 2.330 179.988 177.584 0.124 0.000 1.175 276 A CA 1.955 54.051 52.037 0.099 0.000 0.628 276 A CB -0.788 18.275 19.000 0.104 0.000 0.814 276 A HN 0.533 nan 8.150 nan 0.000 0.444 277 K N -1.179 119.285 120.400 0.107 0.000 2.025 277 K HA -0.184 4.135 4.320 -0.000 0.000 0.207 277 K C 2.049 178.706 176.600 0.095 0.000 1.049 277 K CA 1.458 57.801 56.287 0.093 0.000 0.933 277 K CB -0.371 32.178 32.500 0.081 0.000 0.714 277 K HN 0.774 nan 8.250 nan 0.000 0.438 278 W N 0.912 122.170 121.300 -0.070 0.000 2.363 278 W HA -0.191 4.468 4.660 -0.001 0.000 0.296 278 W C 1.248 177.683 176.519 -0.140 0.000 1.212 278 W CA 0.765 58.054 57.345 -0.094 0.000 1.260 278 W CB 0.001 29.405 29.460 -0.093 0.000 1.131 278 W HN 0.083 nan 8.180 nan 0.000 0.530 279 M N 0.758 120.294 119.600 -0.107 0.000 2.686 279 M HA 0.056 4.535 4.480 -0.000 0.000 0.246 279 M C 1.726 177.816 176.300 -0.349 0.000 1.096 279 M CA 1.519 56.668 55.300 -0.251 0.000 1.076 279 M CB -1.666 30.808 32.600 -0.209 0.000 1.504 279 M HN 0.276 nan 8.290 nan 0.000 0.524 280 G N 0.764 109.425 108.800 -0.232 0.000 2.143 280 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 280 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 280 G C -0.058 174.743 174.900 -0.164 0.000 0.991 280 G CA -0.250 44.727 45.100 -0.204 0.000 0.689 280 G HN 0.391 nan 8.290 nan 0.000 0.522 281 F N 0.519 120.486 119.950 0.029 0.000 2.450 281 F HA 0.441 4.967 4.527 -0.001 0.000 0.339 281 F C 2.073 177.935 175.800 0.105 0.000 1.146 281 F CA 0.731 58.795 58.000 0.106 0.000 1.267 281 F CB 1.088 40.159 39.000 0.118 0.000 1.178 281 F HN 0.106 nan 8.300 nan 0.000 0.585 282 T N -2.766 112.000 114.554 0.353 0.000 3.040 282 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 282 T C 0.401 175.244 174.700 0.238 0.000 1.064 282 T CA 0.425 62.683 62.100 0.264 0.000 1.110 282 T CB -0.211 68.842 68.868 0.309 0.000 0.921 282 T HN 0.494 nan 8.240 nan 0.000 0.480 283 H N -0.229 118.941 119.070 0.166 0.000 2.690 283 H HA 0.651 5.207 4.556 0.000 0.000 0.368 283 H C -1.651 173.737 175.328 0.101 0.000 1.150 283 H CA -1.029 55.083 56.048 0.106 0.000 1.174 283 H CB 2.408 32.217 29.762 0.078 0.000 1.684 283 H HN 0.042 nan 8.280 nan 0.000 0.538 284 L N 2.233 123.538 121.223 0.137 0.000 2.343 284 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 284 L C -0.323 176.592 176.870 0.075 0.000 0.996 284 L CA -0.187 54.701 54.840 0.080 0.000 0.831 284 L CB 1.535 43.605 42.059 0.018 0.000 1.232 284 L HN 0.637 nan 8.230 nan 0.000 0.413 285 E N 5.288 125.518 120.200 0.049 0.000 2.155 285 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 285 E C -1.562 175.054 176.600 0.026 0.000 0.886 285 E CA -0.592 55.849 56.400 0.069 0.000 0.752 285 E CB 0.994 30.763 29.700 0.115 0.000 1.133 285 E HN 0.595 nan 8.360 nan 0.000 0.414 286 L N 4.709 125.957 121.223 0.040 0.000 2.295 286 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 286 L C -0.136 176.735 176.870 0.001 0.000 1.035 286 L CA -1.111 53.739 54.840 0.015 0.000 0.806 286 L CB 0.777 42.865 42.059 0.049 0.000 1.214 286 L HN 0.476 nan 8.230 nan 0.000 0.426 287 L N 4.776 125.997 121.223 -0.003 0.000 2.529 287 L HA 0.058 4.398 4.340 -0.000 0.000 0.287 287 L C -1.882 174.928 176.870 -0.099 0.000 1.241 287 L CA -0.675 54.138 54.840 -0.046 0.000 0.857 287 L CB -0.559 41.541 42.059 0.067 0.000 1.113 287 L HN 0.371 nan 8.230 nan 0.000 0.504 288 P HA -0.087 nan 4.420 nan 0.000 0.255 288 P C 0.181 177.377 177.300 -0.174 0.000 1.173 288 P CA 0.187 63.139 63.100 -0.247 0.000 0.780 288 P CB -0.019 31.461 31.700 -0.366 0.000 0.758 289 I N -0.123 120.327 120.570 -0.200 0.000 3.752 289 I HA 0.139 4.308 4.170 -0.000 0.000 0.313 289 I C 0.240 176.279 176.117 -0.130 0.000 1.304 289 I CA -0.782 60.428 61.300 -0.151 0.000 1.171 289 I CB -1.748 36.073 38.000 -0.298 0.000 1.038 289 I HN 0.037 nan 8.210 nan 0.000 0.427 290 N N 2.322 120.980 118.700 -0.069 0.000 2.458 290 N HA 0.016 4.756 4.740 -0.000 0.000 0.258 290 N C 0.196 175.823 175.510 0.195 0.000 1.219 290 N CA 0.070 53.172 53.050 0.087 0.000 0.902 290 N CB 0.332 38.868 38.487 0.081 0.000 1.076 290 N HN 0.296 nan 8.380 nan 0.000 0.455 291 E N 2.607 122.903 120.200 0.161 0.000 2.465 291 E HA -0.059 4.291 4.350 -0.000 0.000 0.260 291 E C -0.816 175.896 176.600 0.187 0.000 0.980 291 E CA 0.406 56.873 56.400 0.112 0.000 0.927 291 E CB 0.164 29.896 29.700 0.053 0.000 0.934 291 E HN 0.516 nan 8.360 nan 0.000 0.459 292 H N 3.285 122.351 119.070 -0.006 0.000 3.038 292 H HA 0.274 4.829 4.556 -0.001 0.000 0.362 292 H C -2.506 172.836 175.328 0.024 0.000 1.167 292 H CA -1.938 54.127 56.048 0.029 0.000 1.197 292 H CB 1.342 31.133 29.762 0.048 0.000 1.840 292 H HN 0.341 nan 8.280 nan 0.000 0.540 293 P HA 0.056 nan 4.420 nan 0.000 0.220 293 P C -0.241 176.925 177.300 -0.223 0.000 1.152 293 P CA 0.631 63.682 63.100 -0.081 0.000 0.812 293 P CB 0.381 32.118 31.700 0.061 0.000 0.792 294 F N 0.271 120.265 119.950 0.073 0.000 2.482 294 F HA 0.253 4.779 4.527 -0.000 0.000 0.331 294 F C 1.375 177.308 175.800 0.222 0.000 1.115 294 F CA -0.803 57.266 58.000 0.114 0.000 0.955 294 F CB 1.093 40.142 39.000 0.081 0.000 1.136 294 F HN -0.341 nan 8.300 nan 0.000 0.452 295 D N 2.101 122.744 120.400 0.404 0.000 2.149 295 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 295 D C 2.300 178.854 176.300 0.424 0.000 0.990 295 D CA 1.516 55.828 54.000 0.520 0.000 0.839 295 D CB -0.381 40.780 40.800 0.602 0.000 0.948 295 D HN 0.819 nan 8.370 nan 0.000 0.460 296 G N 0.491 109.449 108.800 0.264 0.000 2.479 296 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.220 296 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.220 296 G C 1.597 176.135 174.900 -0.603 0.000 1.115 296 G CA 1.327 46.335 45.100 -0.153 0.000 0.757 296 G HN 0.435 nan 8.290 nan 0.000 0.560 297 S N -1.623 113.922 115.700 -0.258 0.000 2.527 297 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 297 S C 1.328 175.793 174.600 -0.225 0.000 0.985 297 S CA 0.804 58.802 58.200 -0.336 0.000 0.921 297 S CB -0.455 62.692 63.200 -0.087 0.000 0.772 297 S HN 0.629 nan 8.310 nan 0.000 0.529 298 W N 0.431 121.719 121.300 -0.020 0.000 1.848 298 W HA -0.264 4.395 4.660 -0.000 0.000 0.244 298 W C 1.339 177.711 176.519 -0.246 0.000 0.982 298 W CA 0.763 58.063 57.345 -0.075 0.000 0.441 298 W CB -2.311 27.132 29.460 -0.028 0.000 1.988 298 W HN 0.941 nan 8.180 nan 0.000 1.381 299 G N -2.777 105.759 108.800 -0.439 0.000 2.485 299 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.181 299 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.181 299 G C 0.400 174.977 174.900 -0.539 0.000 0.999 299 G CA -0.030 44.487 45.100 -0.973 0.000 0.721 299 G HN 0.291 nan 8.290 nan 0.000 0.486 300 Y N 1.088 121.282 120.300 -0.177 0.000 2.583 300 Y HA 0.292 4.842 4.550 -0.000 0.000 0.293 300 Y C 1.825 177.575 175.900 -0.250 0.000 1.157 300 Y CA 1.210 59.204 58.100 -0.177 0.000 1.315 300 Y CB 0.457 38.784 38.460 -0.223 0.000 1.021 300 Y HN 0.270 nan 8.280 nan 0.000 0.536 301 Q N 1.630 121.390 119.800 -0.067 0.000 2.721 301 Q HA 0.221 4.561 4.340 -0.000 0.000 0.257 301 Q C -2.544 173.488 176.000 0.053 0.000 1.070 301 Q CA -2.210 53.579 55.803 -0.022 0.000 0.910 301 Q CB 1.068 29.781 28.738 -0.042 0.000 1.163 301 Q HN 0.071 nan 8.270 nan 0.000 0.501 302 P HA 0.070 nan 4.420 nan 0.000 0.274 302 P C 0.209 177.551 177.300 0.071 0.000 1.246 302 P CA -0.093 63.064 63.100 0.094 0.000 0.795 302 P CB 1.480 33.229 31.700 0.082 0.000 1.006 303 T N -3.448 111.156 114.554 0.083 0.000 2.975 303 T HA 0.386 4.736 4.350 -0.000 0.000 0.257 303 T C 0.791 175.512 174.700 0.034 0.000 1.003 303 T CA -0.050 62.075 62.100 0.042 0.000 0.932 303 T CB -0.067 68.835 68.868 0.057 0.000 1.087 303 T HN 0.603 nan 8.240 nan 0.000 0.512 304 G N 1.273 110.114 108.800 0.069 0.000 2.575 304 G HA2 0.518 4.478 3.960 -0.000 0.000 0.279 304 G HA3 0.518 4.478 3.960 -0.000 0.000 0.279 304 G C 0.100 175.076 174.900 0.127 0.000 1.460 304 G CA -0.522 44.628 45.100 0.083 0.000 1.214 304 G HN 0.055 nan 8.290 nan 0.000 0.582 305 L N 1.392 122.694 121.223 0.132 0.000 2.291 305 L HA 0.081 4.421 4.340 -0.000 0.000 0.214 305 L C 1.554 178.444 176.870 0.033 0.000 1.120 305 L CA 1.359 56.259 54.840 0.099 0.000 0.799 305 L CB -0.830 41.222 42.059 -0.011 0.000 0.925 305 L HN 0.681 nan 8.230 nan 0.000 0.446 306 Y N -0.702 119.550 120.300 -0.080 0.000 2.485 306 Y HA 0.409 4.959 4.550 -0.001 0.000 0.260 306 Y C 0.925 176.816 175.900 -0.016 0.000 1.173 306 Y CA -0.205 57.719 58.100 -0.293 0.000 1.252 306 Y CB 0.362 38.498 38.460 -0.541 0.000 1.123 306 Y HN 0.025 nan 8.280 nan 0.000 0.524 307 A N 0.681 123.655 122.820 0.258 0.000 2.319 307 A HA 0.590 4.910 4.320 -0.000 0.000 0.310 307 A C -2.846 174.892 177.584 0.257 0.000 1.152 307 A CA -1.935 50.261 52.037 0.265 0.000 0.783 307 A CB 0.623 19.725 19.000 0.171 0.000 1.184 307 A HN -0.123 nan 8.150 nan 0.000 0.474 308 P HA 0.070 nan 4.420 nan 0.000 0.263 308 P C 0.436 177.767 177.300 0.053 0.000 1.195 308 P CA 0.482 63.572 63.100 -0.016 0.000 0.762 308 P CB 0.507 32.094 31.700 -0.187 0.000 0.799 309 T N 3.744 118.302 114.554 0.006 0.000 2.934 309 T HA -0.040 4.310 4.350 -0.000 0.000 0.306 309 T C 1.264 175.864 174.700 -0.165 0.000 1.042 309 T CA 0.002 62.036 62.100 -0.111 0.000 1.145 309 T CB -0.109 68.617 68.868 -0.235 0.000 0.982 309 T HN 0.253 nan 8.240 nan 0.000 0.544 310 R N 3.385 123.766 120.500 -0.197 0.000 2.325 310 R HA 0.090 4.429 4.340 -0.000 0.000 0.214 310 R C 2.096 178.177 176.300 -0.365 0.000 0.961 310 R CA 0.121 56.124 56.100 -0.161 0.000 1.086 310 R CB 0.032 30.286 30.300 -0.077 0.000 1.037 310 R HN 0.697 nan 8.270 nan 0.000 0.493 311 R N -0.737 119.283 120.500 -0.799 0.000 2.115 311 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 311 R C 0.865 176.625 176.300 -0.901 0.000 1.111 311 R CA 1.292 56.705 56.100 -1.146 0.000 0.976 311 R CB 0.059 28.983 30.300 -2.293 0.000 0.870 311 R HN 0.204 nan 8.270 nan 0.000 0.445 312 F N -0.857 118.790 119.950 -0.505 0.000 2.682 312 F HA 0.408 4.935 4.527 -0.001 0.000 0.308 312 F C 1.093 176.649 175.800 -0.406 0.000 1.093 312 F CA -0.098 57.501 58.000 -0.668 0.000 1.244 312 F CB 1.251 39.392 39.000 -1.432 0.000 1.052 312 F HN 0.108 nan 8.300 nan 0.000 0.573 313 G N 0.680 109.483 108.800 0.005 0.000 2.298 313 G HA2 0.089 4.049 3.960 -0.000 0.000 0.309 313 G HA3 0.089 4.049 3.960 -0.000 0.000 0.309 313 G C -0.533 174.581 174.900 0.355 0.000 1.279 313 G CA -0.616 44.626 45.100 0.236 0.000 1.042 313 G HN 0.178 nan 8.290 nan 0.000 0.480 314 T N -1.821 112.937 114.554 0.341 0.000 2.847 314 T HA 0.528 4.878 4.350 -0.000 0.000 0.279 314 T C 1.638 176.544 174.700 0.343 0.000 0.984 314 T CA 0.659 62.931 62.100 0.288 0.000 0.988 314 T CB 1.522 70.512 68.868 0.203 0.000 1.040 314 T HN 1.344 nan 8.240 nan 0.000 0.528 315 R N 0.334 121.029 120.500 0.325 0.000 2.148 315 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 315 R C 1.199 177.757 176.300 0.429 0.000 1.103 315 R CA 1.503 57.862 56.100 0.432 0.000 0.983 315 R CB -1.019 29.597 30.300 0.528 0.000 0.874 315 R HN 0.586 nan 8.270 nan 0.000 0.451 316 D N 0.833 121.397 120.400 0.273 0.000 2.144 316 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 316 D C 1.003 177.433 176.300 0.216 0.000 0.984 316 D CA 1.368 55.484 54.000 0.193 0.000 0.834 316 D CB -0.281 40.596 40.800 0.129 0.000 0.955 316 D HN 0.305 nan 8.370 nan 0.000 0.465 317 D N -0.551 119.993 120.400 0.241 0.000 2.149 317 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 317 D C 1.751 178.167 176.300 0.193 0.000 0.972 317 D CA 0.312 54.479 54.000 0.279 0.000 0.835 317 D CB -0.425 40.614 40.800 0.400 0.000 0.966 317 D HN 0.213 nan 8.370 nan 0.000 0.476 318 F N 1.851 121.628 119.950 -0.289 0.000 2.186 318 F HA -0.115 4.412 4.527 0.000 0.000 0.299 318 F C 2.283 178.103 175.800 0.034 0.000 1.090 318 F CA 0.991 58.610 58.000 -0.634 0.000 1.307 318 F CB 0.031 38.513 39.000 -0.863 0.000 1.019 318 F HN -0.231 nan 8.300 nan 0.000 0.489 319 R N -0.230 120.361 120.500 0.152 0.000 2.073 319 R HA -0.261 4.079 4.340 -0.000 0.000 0.234 319 R C 2.206 178.510 176.300 0.007 0.000 1.134 319 R CA 2.261 58.409 56.100 0.082 0.000 0.952 319 R CB -1.755 28.601 30.300 0.094 0.000 0.850 319 R HN 0.501 nan 8.270 nan 0.000 0.433 320 Y N -0.117 120.176 120.300 -0.011 0.000 2.207 320 Y HA -0.221 4.328 4.550 -0.002 0.000 0.287 320 Y C 1.855 177.744 175.900 -0.018 0.000 1.156 320 Y CA 2.072 60.173 58.100 0.002 0.000 1.182 320 Y CB -0.436 38.064 38.460 0.067 0.000 0.979 320 Y HN 0.206 nan 8.280 nan 0.000 0.521 321 F N 0.161 120.057 119.950 -0.091 0.000 2.102 321 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 321 F C 1.950 177.526 175.800 -0.373 0.000 1.105 321 F CA 1.567 59.447 58.000 -0.200 0.000 1.239 321 F CB -0.339 38.585 39.000 -0.127 0.000 0.991 321 F HN -0.025 nan 8.300 nan 0.000 0.474 322 I N 0.714 120.966 120.570 -0.531 0.000 2.286 322 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 322 I C 1.888 177.588 176.117 -0.695 0.000 1.115 322 I CA 1.350 62.232 61.300 -0.696 0.000 1.392 322 I CB -1.498 36.172 38.000 -0.550 0.000 1.065 322 I HN 0.218 nan 8.210 nan 0.000 0.418 323 D N 1.141 121.276 120.400 -0.441 0.000 2.144 323 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 323 D C 2.274 178.349 176.300 -0.374 0.000 0.978 323 D CA 1.427 55.236 54.000 -0.319 0.000 0.833 323 D CB 0.026 40.696 40.800 -0.216 0.000 0.961 323 D HN 0.293 nan 8.370 nan 0.000 0.470 324 A N 0.858 123.376 122.820 -0.504 0.000 2.015 324 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 324 A C 2.247 179.594 177.584 -0.394 0.000 1.163 324 A CA 1.822 53.589 52.037 -0.451 0.000 0.646 324 A CB -0.371 18.343 19.000 -0.478 0.000 0.806 324 A HN 0.230 nan 8.150 nan 0.000 0.448 325 A N -0.811 121.681 122.820 -0.546 0.000 1.898 325 A HA -0.068 4.251 4.320 -0.000 0.000 0.214 325 A C 1.877 179.297 177.584 -0.273 0.000 1.183 325 A CA 1.392 53.139 52.037 -0.483 0.000 0.622 325 A CB -0.862 17.728 19.000 -0.684 0.000 0.824 325 A HN 0.717 nan 8.150 nan 0.000 0.444 326 H N -0.539 118.380 119.070 -0.253 0.000 2.353 326 H HA -0.012 4.543 4.556 -0.001 0.000 0.300 326 H C 2.441 177.676 175.328 -0.154 0.000 1.090 326 H CA 0.798 56.734 56.048 -0.187 0.000 1.327 326 H CB 0.027 29.686 29.762 -0.171 0.000 1.383 326 H HN 0.548 nan 8.280 nan 0.000 0.508 327 A N 0.947 123.736 122.820 -0.052 0.000 2.019 327 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 327 A C 2.210 179.758 177.584 -0.060 0.000 1.164 327 A CA 1.334 53.331 52.037 -0.067 0.000 0.644 327 A CB -0.444 18.493 19.000 -0.105 0.000 0.805 327 A HN 0.451 nan 8.150 nan 0.000 0.449 328 A N -1.429 121.346 122.820 -0.075 0.000 2.415 328 A HA 0.462 4.781 4.320 -0.000 0.000 0.248 328 A C 1.432 178.996 177.584 -0.034 0.000 1.299 328 A CA 0.802 52.809 52.037 -0.049 0.000 0.899 328 A CB -1.074 17.892 19.000 -0.056 0.000 0.997 328 A HN 1.839 nan 8.150 nan 0.000 0.506 329 G N -0.319 108.460 108.800 -0.035 0.000 2.272 329 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 329 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 329 G C -0.200 174.680 174.900 -0.034 0.000 1.067 329 G CA 0.528 45.609 45.100 -0.031 0.000 0.902 329 G HN 0.501 nan 8.290 nan 0.000 0.500 330 L N -0.415 120.782 121.223 -0.042 0.000 2.342 330 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 330 L C 0.607 177.434 176.870 -0.072 0.000 1.008 330 L CA -0.973 53.827 54.840 -0.068 0.000 0.818 330 L CB 1.604 43.615 42.059 -0.079 0.000 1.296 330 L HN 0.191 nan 8.230 nan 0.000 0.427 331 N N 0.512 119.069 118.700 -0.238 0.000 2.524 331 N HA 0.423 5.162 4.740 -0.000 0.000 0.283 331 N C -1.217 174.171 175.510 -0.204 0.000 1.142 331 N CA -0.551 52.324 53.050 -0.292 0.000 0.984 331 N CB 2.195 40.224 38.487 -0.764 0.000 1.155 331 N HN 0.149 nan 8.380 nan 0.000 0.467 332 V N 3.547 123.417 119.914 -0.072 0.000 2.378 332 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 332 V C 0.112 176.233 176.094 0.045 0.000 1.016 332 V CA -0.630 61.647 62.300 -0.039 0.000 0.840 332 V CB 1.062 32.815 31.823 -0.117 0.000 0.994 332 V HN 0.523 nan 8.190 nan 0.000 0.431 333 I N 5.595 126.226 120.570 0.101 0.000 2.353 333 I HA 0.396 4.565 4.170 -0.000 0.000 0.293 333 I C -0.480 175.690 176.117 0.089 0.000 0.992 333 I CA -0.531 60.846 61.300 0.127 0.000 1.268 333 I CB 1.568 39.681 38.000 0.188 0.000 1.387 333 I HN 0.417 nan 8.210 nan 0.000 0.478 334 L N 6.125 127.385 121.223 0.062 0.000 2.313 334 L HA 0.444 4.783 4.340 -0.000 0.000 0.283 334 L C -0.626 176.283 176.870 0.064 0.000 1.013 334 L CA -0.225 54.619 54.840 0.007 0.000 0.816 334 L CB 1.154 43.136 42.059 -0.128 0.000 1.236 334 L HN 0.380 nan 8.230 nan 0.000 0.419 335 D N 4.548 124.985 120.400 0.061 0.000 2.363 335 D HA 0.060 4.700 4.640 -0.000 0.000 0.263 335 D C -1.153 175.236 176.300 0.147 0.000 1.258 335 D CA 0.645 54.717 54.000 0.120 0.000 0.907 335 D CB 0.049 40.904 40.800 0.091 0.000 1.107 335 D HN 0.454 nan 8.370 nan 0.000 0.495 336 W N 3.993 125.303 121.300 0.018 0.000 2.469 336 W HA 0.415 5.075 4.660 0.000 0.000 0.320 336 W C -0.485 176.106 176.519 0.121 0.000 1.086 336 W CA -1.207 56.153 57.345 0.026 0.000 1.211 336 W CB 1.053 30.551 29.460 0.063 0.000 1.298 336 W HN 0.129 nan 8.180 nan 0.000 0.525 337 V N 5.683 125.380 119.914 -0.361 0.000 2.435 337 V HA 0.354 4.473 4.120 -0.000 0.000 0.263 337 V C -1.852 173.997 176.094 -0.409 0.000 1.087 337 V CA -1.342 60.827 62.300 -0.219 0.000 1.253 337 V CB 0.438 32.316 31.823 0.092 0.000 1.462 337 V HN 0.572 nan 8.190 nan 0.000 0.547 338 P HA 0.189 nan 4.420 nan 0.000 0.249 338 P C 1.133 178.328 177.300 -0.175 0.000 1.229 338 P CA 0.889 63.626 63.100 -0.604 0.000 0.788 338 P CB 0.459 31.611 31.700 -0.914 0.000 1.072 339 G N -1.521 107.211 108.800 -0.113 0.000 3.192 339 G HA2 0.051 4.011 3.960 -0.000 0.000 0.239 339 G HA3 0.051 4.011 3.960 -0.000 0.000 0.239 339 G C -0.312 174.527 174.900 -0.101 0.000 1.084 339 G CA -0.024 45.040 45.100 -0.060 0.000 0.784 339 G HN 0.329 nan 8.290 nan 0.000 0.540 340 H N -0.404 118.796 119.070 0.216 0.000 2.792 340 H HA 0.330 4.886 4.556 -0.001 0.000 0.298 340 H C -1.154 174.284 175.328 0.184 0.000 1.042 340 H CA -0.868 55.286 56.048 0.176 0.000 1.300 340 H CB 1.281 31.114 29.762 0.119 0.000 1.431 340 H HN 0.113 nan 8.280 nan 0.000 0.496 341 F N 5.685 125.663 119.950 0.047 0.000 2.529 341 F HA 0.166 4.693 4.527 -0.000 0.000 0.365 341 F C -1.797 173.935 175.800 -0.113 0.000 1.102 341 F CA -1.867 55.974 58.000 -0.266 0.000 1.271 341 F CB 0.812 39.510 39.000 -0.503 0.000 1.120 341 F HN 0.347 nan 8.300 nan 0.000 0.579 342 P HA 0.112 nan 4.420 nan 0.000 0.279 342 P C -0.119 177.160 177.300 -0.035 0.000 1.318 342 P CA -0.218 62.758 63.100 -0.207 0.000 0.819 342 P CB 0.695 32.220 31.700 -0.293 0.000 0.927 343 T N -1.685 112.896 114.554 0.045 0.000 3.086 343 T HA 0.078 4.427 4.350 -0.000 0.000 0.250 343 T C 0.419 175.079 174.700 -0.066 0.000 1.074 343 T CA -0.043 62.057 62.100 -0.001 0.000 0.988 343 T CB -0.175 68.672 68.868 -0.036 0.000 0.988 343 T HN 0.180 nan 8.240 nan 0.000 0.530 344 D N 2.656 123.054 120.400 -0.005 0.000 2.317 344 D HA 0.254 4.894 4.640 -0.000 0.000 0.252 344 D C -0.074 176.293 176.300 0.113 0.000 1.174 344 D CA 0.217 54.253 54.000 0.060 0.000 0.866 344 D CB 0.975 41.847 40.800 0.119 0.000 1.127 344 D HN 0.240 nan 8.370 nan 0.000 0.467 345 D N 0.992 121.518 120.400 0.211 0.000 3.068 345 D HA -0.233 4.407 4.640 -0.000 0.000 0.218 345 D C -0.151 176.422 176.300 0.455 0.000 1.145 345 D CA 0.188 54.381 54.000 0.321 0.000 0.896 345 D CB -1.812 39.094 40.800 0.177 0.000 1.105 345 D HN 0.533 nan 8.370 nan 0.000 0.423 346 F N -2.745 117.230 119.950 0.041 0.000 3.019 346 F HA -0.331 4.196 4.527 -0.001 0.000 0.259 346 F C 1.907 177.742 175.800 0.057 0.000 0.976 346 F CA 0.147 58.176 58.000 0.048 0.000 0.876 346 F CB -1.645 37.371 39.000 0.026 0.000 0.784 346 F HN 0.323 nan 8.300 nan 0.000 0.786 347 A N -0.151 122.775 122.820 0.177 0.000 1.874 347 A HA 0.091 4.411 4.320 -0.000 0.000 0.214 347 A C 1.851 179.503 177.584 0.115 0.000 1.189 347 A CA 1.730 53.841 52.037 0.123 0.000 0.615 347 A CB -0.115 18.913 19.000 0.046 0.000 0.830 347 A HN 0.438 nan 8.150 nan 0.000 0.443 348 L N -1.885 119.320 121.223 -0.031 0.000 2.717 348 L HA 0.501 4.841 4.340 -0.000 0.000 0.239 348 L C 1.190 178.159 176.870 0.164 0.000 1.086 348 L CA 0.836 55.568 54.840 -0.180 0.000 0.897 348 L CB 0.046 41.677 42.059 -0.714 0.000 1.214 348 L HN 0.264 nan 8.230 nan 0.000 0.508 349 A N 0.096 123.083 122.820 0.279 0.000 2.462 349 A HA 0.156 4.475 4.320 -0.000 0.000 0.243 349 A C 1.032 178.764 177.584 0.246 0.000 1.076 349 A CA 0.429 52.676 52.037 0.351 0.000 0.773 349 A CB -0.163 18.961 19.000 0.207 0.000 1.010 349 A HN 0.443 nan 8.150 nan 0.000 0.493 350 E N -0.077 120.237 120.200 0.190 0.000 2.735 350 E HA -0.268 4.082 4.350 -0.000 0.000 0.261 350 E C -0.484 176.226 176.600 0.183 0.000 1.137 350 E CA 0.464 56.951 56.400 0.144 0.000 0.754 350 E CB -1.181 28.579 29.700 0.100 0.000 1.352 350 E HN 0.670 nan 8.360 nan 0.000 0.430 351 F N 1.453 121.479 119.950 0.127 0.000 2.590 351 F HA -0.083 4.443 4.527 -0.000 0.000 0.389 351 F C 1.358 177.188 175.800 0.050 0.000 1.049 351 F CA 1.570 59.637 58.000 0.112 0.000 1.199 351 F CB 0.390 39.500 39.000 0.183 0.000 1.058 351 F HN 0.335 nan 8.300 nan 0.000 0.556 352 D N 2.577 122.828 120.400 -0.249 0.000 2.075 352 D HA -0.194 4.446 4.640 -0.000 0.000 0.168 352 D C 0.828 177.086 176.300 -0.071 0.000 1.113 352 D CA 1.394 55.309 54.000 -0.141 0.000 1.082 352 D CB -1.618 39.206 40.800 0.040 0.000 1.171 352 D HN 1.411 nan 8.370 nan 0.000 0.531 353 G N -0.790 107.992 108.800 -0.030 0.000 2.909 353 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.198 353 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.198 353 G C 0.426 175.330 174.900 0.006 0.000 1.124 353 G CA 0.626 45.718 45.100 -0.013 0.000 0.796 353 G HN 0.769 nan 8.290 nan 0.000 0.489 354 T N 1.873 116.430 114.554 0.006 0.000 2.828 354 T HA 0.318 4.668 4.350 -0.000 0.000 0.290 354 T C 0.618 175.328 174.700 0.016 0.000 1.019 354 T CA -0.115 61.987 62.100 0.004 0.000 1.031 354 T CB 0.716 69.577 68.868 -0.012 0.000 1.001 354 T HN 0.273 nan 8.240 nan 0.000 0.531 355 N N 2.360 121.063 118.700 0.005 0.000 2.991 355 N HA 0.036 4.776 4.740 -0.000 0.000 0.324 355 N C -0.688 174.828 175.510 0.011 0.000 1.208 355 N CA 0.031 53.081 53.050 -0.001 0.000 1.190 355 N CB -0.295 38.178 38.487 -0.022 0.000 1.443 355 N HN 0.424 nan 8.380 nan 0.000 0.542 356 L N 1.784 123.034 121.223 0.045 0.000 2.307 356 L HA 0.125 4.465 4.340 -0.000 0.000 0.282 356 L C 0.141 177.116 176.870 0.176 0.000 1.051 356 L CA -0.244 54.596 54.840 -0.000 0.000 0.804 356 L CB 0.495 42.490 42.059 -0.106 0.000 1.197 356 L HN 0.489 nan 8.230 nan 0.000 0.431 357 Y N 0.861 121.211 120.300 0.084 0.000 2.991 357 Y HA -0.266 4.284 4.550 -0.000 0.000 0.461 357 Y C 0.606 176.579 175.900 0.122 0.000 1.346 357 Y CA 1.376 59.584 58.100 0.179 0.000 2.307 357 Y CB -0.899 37.682 38.460 0.202 0.000 0.924 357 Y HN 0.688 nan 8.280 nan 0.000 0.486 358 E N 2.366 122.576 120.200 0.017 0.000 2.202 358 E HA 0.443 4.793 4.350 -0.000 0.000 0.272 358 E C -0.861 175.662 176.600 -0.128 0.000 0.951 358 E CA -0.728 55.468 56.400 -0.339 0.000 0.813 358 E CB 1.555 30.756 29.700 -0.832 0.000 1.151 358 E HN 0.435 nan 8.360 nan 0.000 0.398 359 H N 0.813 119.757 119.070 -0.209 0.000 2.581 359 H HA 0.530 5.086 4.556 -0.000 0.000 0.308 359 H C -1.337 173.920 175.328 -0.118 0.000 1.040 359 H CA -0.262 55.714 56.048 -0.119 0.000 1.231 359 H CB 0.926 30.641 29.762 -0.078 0.000 1.396 359 H HN 0.479 nan 8.280 nan 0.000 0.467 374 I N -4.418 115.968 120.570 -0.308 0.000 3.474 374 I HA 0.450 4.620 4.170 -0.000 0.000 0.294 374 I C 0.819 176.731 176.117 -0.341 0.000 1.185 374 I CA -0.509 60.669 61.300 -0.204 0.000 1.003 374 I CB 0.985 38.973 38.000 -0.021 0.000 1.327 374 I HN -0.061 nan 8.210 nan 0.000 0.541 375 Y N 0.257 120.378 120.300 -0.298 0.000 2.347 375 Y HA 0.053 4.602 4.550 -0.000 0.000 0.294 375 Y C 0.773 176.424 175.900 -0.415 0.000 1.117 375 Y CA 1.370 59.230 58.100 -0.400 0.000 1.184 375 Y CB 0.296 38.228 38.460 -0.880 0.000 1.047 375 Y HN 0.853 nan 8.280 nan 0.000 0.546 376 N N -0.176 118.358 118.700 -0.277 0.000 2.573 376 N HA -0.255 4.484 4.740 -0.000 0.000 0.275 376 N C -0.819 174.594 175.510 -0.162 0.000 1.208 376 N CA 0.435 53.416 53.050 -0.115 0.000 0.688 376 N CB -1.673 36.832 38.487 0.031 0.000 0.882 376 N HN 0.413 nan 8.380 nan 0.000 0.548 377 Y N -0.395 119.913 120.300 0.014 0.000 2.529 377 Y HA 0.265 4.814 4.550 -0.001 0.000 0.290 377 Y C 2.168 178.116 175.900 0.081 0.000 1.177 377 Y CA 0.447 58.520 58.100 -0.045 0.000 1.305 377 Y CB 0.079 38.374 38.460 -0.274 0.000 1.047 377 Y HN 0.508 nan 8.280 nan 0.000 0.522 378 G N 0.051 108.947 108.800 0.160 0.000 2.623 378 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.214 378 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.214 378 G C 0.744 175.704 174.900 0.101 0.000 1.138 378 G CA -0.312 44.858 45.100 0.116 0.000 0.794 378 G HN 0.126 nan 8.290 nan 0.000 0.535 379 R N 0.280 120.841 120.500 0.102 0.000 2.389 379 R HA 0.394 4.734 4.340 -0.000 0.000 0.295 379 R C 1.565 177.934 176.300 0.114 0.000 1.075 379 R CA -0.379 55.785 56.100 0.107 0.000 1.005 379 R CB 0.591 30.966 30.300 0.126 0.000 0.987 379 R HN 0.072 nan 8.270 nan 0.000 0.452 380 R N 2.496 123.042 120.500 0.076 0.000 2.091 380 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 380 R C 0.687 176.989 176.300 0.003 0.000 1.136 380 R CA 2.216 58.344 56.100 0.047 0.000 0.959 380 R CB 0.163 30.471 30.300 0.013 0.000 0.856 380 R HN 0.774 nan 8.270 nan 0.000 0.437 381 E N -1.190 118.938 120.200 -0.120 0.000 2.385 381 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 381 E C 1.578 178.155 176.600 -0.039 0.000 1.013 381 E CA 0.626 56.835 56.400 -0.318 0.000 0.866 381 E CB 0.385 29.369 29.700 -1.194 0.000 0.832 381 E HN 0.104 nan 8.360 nan 0.000 0.500 382 V N 0.201 120.189 119.914 0.123 0.000 2.788 382 V HA -0.136 3.984 4.120 -0.000 0.000 0.251 382 V C 2.212 178.541 176.094 0.391 0.000 1.068 382 V CA 1.513 63.995 62.300 0.303 0.000 1.090 382 V CB -0.148 31.830 31.823 0.259 0.000 0.710 382 V HN 0.275 nan 8.190 nan 0.000 0.467 383 S N 1.059 116.966 115.700 0.344 0.000 2.371 383 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 383 S C 1.941 176.812 174.600 0.452 0.000 1.029 383 S CA 1.666 60.159 58.200 0.488 0.000 0.978 383 S CB -0.362 63.096 63.200 0.430 0.000 0.833 383 S HN 0.630 nan 8.310 nan 0.000 0.466 384 N N 1.066 119.963 118.700 0.327 0.000 2.104 384 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 384 N C 1.377 177.154 175.510 0.445 0.000 1.024 384 N CA 1.328 54.559 53.050 0.301 0.000 0.853 384 N CB -0.897 37.697 38.487 0.178 0.000 1.008 384 N HN 0.534 nan 8.380 nan 0.000 0.424 385 F N 1.477 121.654 119.950 0.379 0.000 2.091 385 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 385 F C 1.956 178.030 175.800 0.457 0.000 1.103 385 F CA 1.413 59.701 58.000 0.480 0.000 1.228 385 F CB -0.278 38.987 39.000 0.441 0.000 0.984 385 F HN -0.035 nan 8.300 nan 0.000 0.477 386 L N -0.971 120.546 121.223 0.490 0.000 2.068 386 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 386 L C 2.317 179.529 176.870 0.569 0.000 1.076 386 L CA 0.746 55.869 54.840 0.471 0.000 0.753 386 L CB -0.766 41.628 42.059 0.559 0.000 0.910 386 L HN -0.044 nan 8.230 nan 0.000 0.439 387 V N 0.291 120.495 119.914 0.483 0.000 2.490 387 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 387 V C 2.518 178.750 176.094 0.229 0.000 1.061 387 V CA 1.854 64.327 62.300 0.290 0.000 1.064 387 V CB -1.157 30.773 31.823 0.177 0.000 0.670 387 V HN 0.575 nan 8.190 nan 0.000 0.461 388 G N -0.515 108.482 108.800 0.329 0.000 2.448 388 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 388 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 388 G C 1.418 176.524 174.900 0.343 0.000 1.135 388 G CA 0.683 46.066 45.100 0.472 0.000 0.784 388 G HN 0.552 nan 8.290 nan 0.000 0.543 389 N N 0.608 119.362 118.700 0.090 0.000 2.396 389 N HA 0.029 4.769 4.740 -0.000 0.000 0.180 389 N C 2.353 177.749 175.510 -0.188 0.000 1.028 389 N CA 0.718 53.572 53.050 -0.325 0.000 0.893 389 N CB 0.011 38.262 38.487 -0.394 0.000 0.967 389 N HN 0.271 nan 8.380 nan 0.000 0.440 390 A N 0.897 123.541 122.820 -0.294 0.000 1.874 390 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 390 A C 1.983 179.451 177.584 -0.194 0.000 1.189 390 A CA 0.448 52.131 52.037 -0.589 0.000 0.615 390 A CB -0.486 17.998 19.000 -0.861 0.000 0.830 390 A HN 0.188 nan 8.150 nan 0.000 0.443 391 L N -1.226 119.973 121.223 -0.039 0.000 2.042 391 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 391 L C 2.372 179.278 176.870 0.060 0.000 1.076 391 L CA 2.010 56.902 54.840 0.086 0.000 0.749 391 L CB -1.452 40.760 42.059 0.256 0.000 0.893 391 L HN 0.632 nan 8.230 nan 0.000 0.432 392 Y N -1.489 118.645 120.300 -0.277 0.000 2.165 392 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 392 Y C 2.219 177.936 175.900 -0.305 0.000 1.155 392 Y CA 1.651 59.346 58.100 -0.675 0.000 1.164 392 Y CB -0.604 37.259 38.460 -0.995 0.000 0.978 392 Y HN 0.169 nan 8.280 nan 0.000 0.513 393 W N -0.166 121.022 121.300 -0.186 0.000 2.453 393 W HA -0.044 4.615 4.660 -0.001 0.000 0.289 393 W C 2.222 178.696 176.519 -0.076 0.000 1.215 393 W CA 0.885 58.135 57.345 -0.158 0.000 1.297 393 W CB -0.104 29.269 29.460 -0.145 0.000 1.113 393 W HN 0.010 nan 8.180 nan 0.000 0.551 394 I N -0.051 120.586 120.570 0.111 0.000 2.235 394 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 394 I C 2.186 178.321 176.117 0.030 0.000 1.085 394 I CA 1.314 62.649 61.300 0.058 0.000 1.378 394 I CB -0.506 37.493 38.000 -0.002 0.000 1.076 394 I HN -0.060 nan 8.210 nan 0.000 0.415 395 E N 0.483 120.688 120.200 0.009 0.000 2.158 395 E HA -0.092 4.257 4.350 -0.000 0.000 0.191 395 E C 2.114 178.685 176.600 -0.048 0.000 0.982 395 E CA 0.693 57.094 56.400 0.003 0.000 0.823 395 E CB 0.169 29.907 29.700 0.063 0.000 0.766 395 E HN 0.363 nan 8.360 nan 0.000 0.468 396 R N -0.723 119.700 120.500 -0.129 0.000 2.195 396 R HA 0.131 4.471 4.340 -0.000 0.000 0.197 396 R C 1.577 177.647 176.300 -0.384 0.000 0.990 396 R CA 0.447 56.376 56.100 -0.286 0.000 1.048 396 R CB -0.056 29.964 30.300 -0.467 0.000 0.997 396 R HN 0.165 nan 8.270 nan 0.000 0.502 397 F N -0.225 119.642 119.950 -0.137 0.000 2.717 397 F HA 0.276 4.804 4.527 0.000 0.000 0.297 397 F C 1.209 177.020 175.800 0.019 0.000 1.113 397 F CA 0.612 58.617 58.000 0.009 0.000 1.319 397 F CB 0.579 39.732 39.000 0.255 0.000 1.097 397 F HN 0.219 nan 8.300 nan 0.000 0.595 398 G N 2.025 110.926 108.800 0.169 0.000 2.160 398 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 398 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 398 G C 0.142 175.163 174.900 0.202 0.000 1.022 398 G CA 0.130 45.318 45.100 0.147 0.000 0.741 398 G HN 0.398 nan 8.290 nan 0.000 0.508 399 I N -2.644 118.031 120.570 0.174 0.000 2.575 399 I HA 0.541 4.711 4.170 -0.000 0.000 0.285 399 I C 0.706 176.872 176.117 0.083 0.000 1.085 399 I CA -0.397 60.978 61.300 0.124 0.000 1.403 399 I CB 0.803 38.865 38.000 0.104 0.000 1.409 399 I HN -0.035 nan 8.210 nan 0.000 0.557 400 D N 4.589 125.031 120.400 0.071 0.000 2.354 400 D HA 0.312 4.952 4.640 -0.000 0.000 0.209 400 D C 0.338 176.646 176.300 0.013 0.000 1.015 400 D CA 0.770 54.782 54.000 0.020 0.000 0.867 400 D CB 0.716 41.514 40.800 -0.003 0.000 0.933 400 D HN 0.767 nan 8.370 nan 0.000 0.520 401 A N 0.443 123.290 122.820 0.046 0.000 2.594 401 A HA 0.582 4.901 4.320 -0.000 0.000 0.296 401 A C -1.719 175.917 177.584 0.087 0.000 1.061 401 A CA -0.624 51.450 52.037 0.062 0.000 0.689 401 A CB 0.936 20.007 19.000 0.119 0.000 1.280 401 A HN 0.038 nan 8.150 nan 0.000 0.406 402 L N 1.549 122.841 121.223 0.114 0.000 2.346 402 L HA 0.698 5.038 4.340 -0.000 0.000 0.276 402 L C 0.309 177.345 176.870 0.276 0.000 1.006 402 L CA -0.600 54.344 54.840 0.173 0.000 0.817 402 L CB 1.973 44.106 42.059 0.123 0.000 1.272 402 L HN 0.831 nan 8.230 nan 0.000 0.421 403 R N 2.176 122.837 120.500 0.269 0.000 2.460 403 R HA 0.691 5.031 4.340 -0.000 0.000 0.303 403 R C -1.609 174.824 176.300 0.222 0.000 0.968 403 R CA -0.551 55.682 56.100 0.222 0.000 0.889 403 R CB 1.941 32.331 30.300 0.150 0.000 1.123 403 R HN 0.430 nan 8.270 nan 0.000 0.455 404 V N 5.955 125.950 119.914 0.134 0.000 2.326 404 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 404 V C -0.001 176.007 176.094 -0.143 0.000 1.015 404 V CA -0.801 61.538 62.300 0.065 0.000 0.823 404 V CB 1.117 33.046 31.823 0.177 0.000 1.009 404 V HN 0.894 nan 8.190 nan 0.000 0.436 405 D N 4.473 124.807 120.400 -0.111 0.000 2.414 405 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 405 D C 0.796 177.000 176.300 -0.160 0.000 1.252 405 D CA 0.134 54.014 54.000 -0.200 0.000 0.999 405 D CB 1.162 41.871 40.800 -0.151 0.000 1.093 405 D HN 0.959 nan 8.370 nan 0.000 0.515 406 A N -0.670 122.060 122.820 -0.150 0.000 2.596 406 A HA -0.151 4.169 4.320 -0.000 0.000 0.300 406 A C 1.419 178.915 177.584 -0.146 0.000 1.495 406 A CA 0.878 52.844 52.037 -0.118 0.000 0.769 406 A CB -2.044 16.897 19.000 -0.099 0.000 1.047 406 A HN 0.443 nan 8.150 nan 0.000 0.436 407 V N -0.553 119.265 119.914 -0.160 0.000 2.343 407 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 407 V C 2.924 178.915 176.094 -0.172 0.000 1.051 407 V CA 2.685 64.876 62.300 -0.181 0.000 1.036 407 V CB -1.026 30.652 31.823 -0.241 0.000 0.654 407 V HN 1.243 nan 8.190 nan 0.000 0.451 408 A N -0.472 122.289 122.820 -0.098 0.000 2.076 408 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 408 A C 2.443 180.029 177.584 0.003 0.000 1.160 408 A CA 2.129 54.160 52.037 -0.010 0.000 0.653 408 A CB -0.577 18.517 19.000 0.157 0.000 0.801 408 A HN 0.521 nan 8.150 nan 0.000 0.455 409 S N -0.465 115.216 115.700 -0.031 0.000 2.383 409 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 409 S C 1.894 176.476 174.600 -0.030 0.000 1.026 409 S CA 1.716 59.908 58.200 -0.013 0.000 0.981 409 S CB -0.333 62.836 63.200 -0.053 0.000 0.818 409 S HN 0.667 nan 8.310 nan 0.000 0.472 410 M N 0.930 120.477 119.600 -0.087 0.000 2.349 410 M HA 0.118 4.598 4.480 -0.000 0.000 0.266 410 M C 1.952 178.180 176.300 -0.121 0.000 1.076 410 M CA 0.983 56.247 55.300 -0.060 0.000 1.126 410 M CB -0.525 31.996 32.600 -0.131 0.000 1.392 410 M HN 0.369 nan 8.290 nan 0.000 0.440 411 I N -2.928 117.469 120.570 -0.289 0.000 3.030 411 I HA 0.109 4.278 4.170 -0.000 0.000 0.270 411 I C 0.247 176.020 176.117 -0.574 0.000 1.211 411 I CA 0.265 61.259 61.300 -0.511 0.000 1.479 411 I CB -0.153 37.355 38.000 -0.820 0.000 1.105 411 I HN 0.028 nan 8.210 nan 0.000 0.447 431 E N 0.330 120.654 120.200 0.207 0.000 2.264 431 E HA 0.396 4.746 4.350 -0.000 0.000 0.260 431 E C -0.828 175.835 176.600 0.105 0.000 0.961 431 E CA -1.197 55.326 56.400 0.206 0.000 0.834 431 E CB 1.101 30.932 29.700 0.219 0.000 1.230 431 E HN 0.272 nan 8.360 nan 0.000 0.412 432 N N 1.540 120.255 118.700 0.025 0.000 2.462 432 N HA 0.129 4.868 4.740 -0.000 0.000 0.242 432 N C 0.315 175.841 175.510 0.028 0.000 1.010 432 N CA 0.011 53.078 53.050 0.028 0.000 0.939 432 N CB 0.667 39.158 38.487 0.007 0.000 1.127 432 N HN 0.528 nan 8.380 nan 0.000 0.509 433 L N 2.716 123.972 121.223 0.055 0.000 2.056 433 L HA -0.103 4.236 4.340 -0.000 0.000 0.207 433 L C 1.733 178.641 176.870 0.062 0.000 1.078 433 L CA 1.179 56.054 54.840 0.058 0.000 0.749 433 L CB -0.073 42.021 42.059 0.058 0.000 0.901 433 L HN 0.541 nan 8.230 nan 0.000 0.433 434 E N 0.517 120.762 120.200 0.076 0.000 2.047 434 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 434 E C 2.280 178.959 176.600 0.131 0.000 0.987 434 E CA 1.218 57.688 56.400 0.118 0.000 0.799 434 E CB -0.262 29.515 29.700 0.128 0.000 0.752 434 E HN 0.470 nan 8.360 nan 0.000 0.449 435 A N 0.690 123.554 122.820 0.074 0.000 2.067 435 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 435 A C 2.105 179.625 177.584 -0.107 0.000 1.158 435 A CA 0.833 52.791 52.037 -0.131 0.000 0.661 435 A CB -0.370 18.557 19.000 -0.122 0.000 0.801 435 A HN 0.150 nan 8.150 nan 0.000 0.452 436 I N -1.225 119.322 120.570 -0.040 0.000 2.480 436 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 436 I C 2.385 178.515 176.117 0.023 0.000 1.124 436 I CA 1.084 62.367 61.300 -0.028 0.000 1.444 436 I CB -0.028 37.970 38.000 -0.003 0.000 1.098 436 I HN 0.262 nan 8.210 nan 0.000 0.428 437 E N 1.160 121.393 120.200 0.055 0.000 2.153 437 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 437 E C 1.906 178.551 176.600 0.075 0.000 0.988 437 E CA 1.382 57.821 56.400 0.064 0.000 0.811 437 E CB -0.330 29.420 29.700 0.083 0.000 0.746 437 E HN 0.435 nan 8.360 nan 0.000 0.466 438 F N 0.198 120.115 119.950 -0.055 0.000 2.128 438 F HA -0.032 4.494 4.527 -0.000 0.000 0.295 438 F C 1.816 177.569 175.800 -0.078 0.000 1.100 438 F CA 1.212 59.174 58.000 -0.064 0.000 1.260 438 F CB -0.146 38.746 39.000 -0.181 0.000 1.009 438 F HN 0.012 nan 8.300 nan 0.000 0.476 439 L N -0.067 121.127 121.223 -0.048 0.000 2.093 439 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 439 L C 2.699 179.435 176.870 -0.224 0.000 1.085 439 L CA 1.190 55.949 54.840 -0.134 0.000 0.755 439 L CB -0.623 41.467 42.059 0.051 0.000 0.904 439 L HN 0.082 nan 8.230 nan 0.000 0.435 440 R N -0.118 120.306 120.500 -0.128 0.000 2.073 440 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 440 R C 2.080 178.292 176.300 -0.146 0.000 1.134 440 R CA 1.792 57.821 56.100 -0.117 0.000 0.952 440 R CB -0.412 29.860 30.300 -0.046 0.000 0.850 440 R HN 0.308 nan 8.270 nan 0.000 0.433 441 N N -0.295 118.317 118.700 -0.147 0.000 2.142 441 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 441 N C 1.439 176.833 175.510 -0.195 0.000 1.023 441 N CA 1.678 54.646 53.050 -0.137 0.000 0.852 441 N CB -0.117 38.313 38.487 -0.095 0.000 0.998 441 N HN 0.095 nan 8.380 nan 0.000 0.424 442 T N 0.335 114.684 114.554 -0.341 0.000 2.788 442 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 442 T C 1.456 176.039 174.700 -0.195 0.000 1.044 442 T CA 0.996 62.899 62.100 -0.327 0.000 1.139 442 T CB -0.233 68.341 68.868 -0.490 0.000 0.867 442 T HN 0.277 nan 8.240 nan 0.000 0.454 443 N N 0.803 119.369 118.700 -0.224 0.000 2.270 443 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 443 N C 1.924 177.411 175.510 -0.039 0.000 1.016 443 N CA 0.557 53.521 53.050 -0.143 0.000 0.870 443 N CB -0.241 38.074 38.487 -0.287 0.000 0.979 443 N HN 0.398 nan 8.380 nan 0.000 0.431 444 R N 0.735 121.189 120.500 -0.076 0.000 2.115 444 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 444 R C 1.879 178.174 176.300 -0.009 0.000 1.100 444 R CA 0.740 56.818 56.100 -0.038 0.000 0.980 444 R CB -0.054 30.215 30.300 -0.052 0.000 0.875 444 R HN 0.145 nan 8.270 nan 0.000 0.445 445 I N 0.338 120.892 120.570 -0.027 0.000 2.400 445 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 445 I C 1.729 177.846 176.117 -0.002 0.000 1.109 445 I CA 0.225 61.517 61.300 -0.013 0.000 1.425 445 I CB -0.029 37.958 38.000 -0.022 0.000 1.094 445 I HN 0.135 nan 8.210 nan 0.000 0.425 446 L N 0.790 122.007 121.223 -0.009 0.000 2.043 446 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 446 L C 2.474 179.355 176.870 0.018 0.000 1.075 446 L CA 2.111 56.943 54.840 -0.012 0.000 0.752 446 L CB -1.736 40.307 42.059 -0.027 0.000 0.891 446 L HN 0.255 nan 8.230 nan 0.000 0.432 447 G N -1.899 106.967 108.800 0.109 0.000 2.598 447 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 447 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 447 G C 1.505 176.463 174.900 0.098 0.000 1.131 447 G CA 0.391 45.607 45.100 0.194 0.000 0.785 447 G HN 0.462 nan 8.290 nan 0.000 0.539 448 E N -0.761 119.469 120.200 0.050 0.000 2.290 448 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 448 E C 2.346 178.952 176.600 0.009 0.000 0.948 448 E CA 0.180 56.596 56.400 0.026 0.000 0.895 448 E CB 0.195 29.905 29.700 0.017 0.000 0.865 448 E HN 0.221 nan 8.360 nan 0.000 0.486 449 Q N -0.058 119.744 119.800 0.003 0.000 2.324 449 Q HA 0.033 4.373 4.340 -0.000 0.000 0.207 449 Q C 1.311 177.302 176.000 -0.014 0.000 0.928 449 Q CA 0.899 56.701 55.803 -0.003 0.000 0.890 449 Q CB 1.208 29.949 28.738 0.005 0.000 1.001 449 Q HN 0.218 nan 8.270 nan 0.000 0.517 450 V N -0.492 119.405 119.914 -0.027 0.000 2.647 450 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 450 V C 0.150 176.192 176.094 -0.087 0.000 1.162 450 V CA -0.678 61.591 62.300 -0.051 0.000 1.248 450 V CB 0.309 32.101 31.823 -0.051 0.000 1.508 450 V HN 0.125 nan 8.190 nan 0.000 0.647 451 S N 0.791 116.449 115.700 -0.069 0.000 2.572 451 S HA 0.617 5.087 4.470 -0.000 0.000 0.279 451 S C 1.377 175.899 174.600 -0.131 0.000 1.341 451 S CA 1.040 59.183 58.200 -0.094 0.000 1.043 451 S CB 0.968 64.152 63.200 -0.027 0.000 0.887 451 S HN 2.350 nan 8.310 nan 0.000 0.516 452 G N 1.733 110.411 108.800 -0.203 0.000 2.308 452 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.221 452 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.221 452 G C 0.229 174.977 174.900 -0.254 0.000 1.032 452 G CA -0.080 44.899 45.100 -0.202 0.000 0.623 452 G HN 1.757 nan 8.290 nan 0.000 0.506 453 A N 0.769 123.430 122.820 -0.266 0.000 2.289 453 A HA 0.795 5.114 4.320 -0.000 0.000 0.298 453 A C 0.551 177.873 177.584 -0.437 0.000 1.208 453 A CA 0.298 52.184 52.037 -0.251 0.000 0.845 453 A CB 0.922 19.826 19.000 -0.160 0.000 1.125 453 A HN 1.842 nan 8.150 nan 0.000 0.517 454 V N 0.830 120.518 119.914 -0.377 0.000 2.966 454 V HA 0.908 5.028 4.120 -0.000 0.000 0.317 454 V C 0.232 176.304 176.094 -0.037 0.000 1.070 454 V CA -0.146 61.867 62.300 -0.479 0.000 1.008 454 V CB 1.328 32.958 31.823 -0.322 0.000 1.070 454 V HN 1.057 nan 8.190 nan 0.000 0.457 455 T N 0.984 115.669 114.554 0.218 0.000 2.885 455 T HA 0.801 5.150 4.350 -0.000 0.000 0.285 455 T C -0.491 174.597 174.700 0.646 0.000 1.019 455 T CA -0.785 61.569 62.100 0.425 0.000 1.010 455 T CB 1.629 70.737 68.868 0.401 0.000 1.022 455 T HN 0.745 nan 8.240 nan 0.000 0.466 456 M N 1.268 121.204 119.600 0.560 0.000 2.761 456 M HA 0.815 5.295 4.480 -0.000 0.000 0.305 456 M C -0.730 175.616 176.300 0.078 0.000 1.235 456 M CA -1.218 54.337 55.300 0.424 0.000 0.850 456 M CB 2.516 35.332 32.600 0.360 0.000 1.744 456 M HN 0.955 nan 8.290 nan 0.000 0.480 457 A N 1.073 123.766 122.820 -0.212 0.000 2.547 457 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 457 A C -1.618 175.694 177.584 -0.453 0.000 1.056 457 A CA -0.608 51.084 52.037 -0.575 0.000 0.688 457 A CB 1.970 20.195 19.000 -1.291 0.000 1.282 457 A HN 0.757 nan 8.150 nan 0.000 0.400 458 E N 2.033 121.922 120.200 -0.519 0.000 2.114 458 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 458 E C -1.315 175.168 176.600 -0.195 0.000 0.896 458 E CA -0.210 55.968 56.400 -0.370 0.000 0.750 458 E CB 1.170 30.503 29.700 -0.613 0.000 1.121 458 E HN 0.606 nan 8.360 nan 0.000 0.413 459 E N 3.122 123.288 120.200 -0.055 0.000 2.199 459 E HA 0.158 4.507 4.350 -0.000 0.000 0.265 459 E C -0.385 176.269 176.600 0.089 0.000 0.882 459 E CA -0.225 56.166 56.400 -0.014 0.000 0.759 459 E CB 2.028 31.719 29.700 -0.016 0.000 1.148 459 E HN 0.491 nan 8.360 nan 0.000 0.412 460 S N 2.493 118.249 115.700 0.093 0.000 2.439 460 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 460 S C 1.184 175.866 174.600 0.137 0.000 1.029 460 S CA 1.293 59.564 58.200 0.118 0.000 0.946 460 S CB 0.075 63.330 63.200 0.091 0.000 0.797 460 S HN 0.726 nan 8.310 nan 0.000 0.504 461 T N -0.693 113.960 114.554 0.166 0.000 3.133 461 T HA 0.304 4.653 4.350 -0.000 0.000 0.329 461 T C -0.150 174.656 174.700 0.176 0.000 1.248 461 T CA -0.213 61.979 62.100 0.153 0.000 0.933 461 T CB -0.121 68.846 68.868 0.165 0.000 1.943 461 T HN -0.041 nan 8.240 nan 0.000 0.572 462 D N 0.387 120.887 120.400 0.166 0.000 3.123 462 D HA 0.290 4.930 4.640 -0.000 0.000 0.305 462 D C -1.002 175.409 176.300 0.185 0.000 1.373 462 D CA -0.399 53.695 54.000 0.157 0.000 0.889 462 D CB -0.658 40.192 40.800 0.083 0.000 1.070 462 D HN 0.426 nan 8.370 nan 0.000 0.494 463 F N 2.432 122.452 119.950 0.116 0.000 2.571 463 F HA 0.163 4.690 4.527 -0.000 0.000 0.384 463 F C -1.797 174.053 175.800 0.084 0.000 1.058 463 F CA -1.395 56.673 58.000 0.113 0.000 1.200 463 F CB 0.583 39.655 39.000 0.119 0.000 1.077 463 F HN -0.056 nan 8.300 nan 0.000 0.558 464 P HA 0.178 nan 4.420 nan 0.000 0.267 464 P C 0.276 177.546 177.300 -0.050 0.000 1.205 464 P CA 0.802 63.789 63.100 -0.188 0.000 0.765 464 P CB 0.619 32.149 31.700 -0.282 0.000 0.828 465 G N 1.921 110.743 108.800 0.036 0.000 2.160 465 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.251 465 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.251 465 G C 0.958 175.932 174.900 0.123 0.000 1.008 465 G CA 0.112 45.240 45.100 0.046 0.000 0.724 465 G HN 0.389 nan 8.290 nan 0.000 0.514 466 V N 0.870 120.903 119.914 0.198 0.000 2.277 466 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 466 V C 2.584 178.785 176.094 0.179 0.000 1.067 466 V CA 3.126 65.555 62.300 0.216 0.000 1.047 466 V CB -0.352 31.555 31.823 0.141 0.000 0.649 466 V HN 1.367 nan 8.190 nan 0.000 0.447 467 S N -0.860 114.865 115.700 0.042 0.000 2.573 467 S HA 0.303 4.773 4.470 -0.000 0.000 0.244 467 S C 0.398 174.903 174.600 -0.158 0.000 0.984 467 S CA -0.592 57.590 58.200 -0.031 0.000 1.001 467 S CB 0.084 63.207 63.200 -0.129 0.000 0.788 467 S HN 0.336 nan 8.310 nan 0.000 0.456 468 R N 1.388 121.824 120.500 -0.106 0.000 2.828 468 R HA 0.605 4.945 4.340 -0.000 0.000 0.264 468 R C -3.122 173.089 176.300 -0.148 0.000 1.022 468 R CA -2.554 53.456 56.100 -0.151 0.000 1.021 468 R CB -0.171 30.066 30.300 -0.105 0.000 1.163 468 R HN 0.102 nan 8.270 nan 0.000 0.494 469 P HA -0.006 nan 4.420 nan 0.000 0.264 469 P C 0.188 177.429 177.300 -0.098 0.000 1.179 469 P CA 0.274 63.281 63.100 -0.156 0.000 0.763 469 P CB 0.560 32.184 31.700 -0.127 0.000 0.806 470 Q N 1.198 120.939 119.800 -0.098 0.000 2.234 470 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 470 Q C 1.278 177.258 176.000 -0.035 0.000 0.980 470 Q CA 1.816 57.584 55.803 -0.058 0.000 0.869 470 Q CB -0.461 28.238 28.738 -0.065 0.000 0.912 470 Q HN 0.490 nan 8.270 nan 0.000 0.436 471 D N -0.990 119.384 120.400 -0.042 0.000 2.097 471 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 471 D C 0.904 177.191 176.300 -0.022 0.000 0.984 471 D CA 1.142 55.125 54.000 -0.029 0.000 0.826 471 D CB 0.108 40.889 40.800 -0.032 0.000 0.973 471 D HN 0.146 nan 8.370 nan 0.000 0.460 472 M N -0.496 119.086 119.600 -0.030 0.000 2.129 472 M HA 0.245 4.725 4.480 -0.000 0.000 0.196 472 M C 2.368 178.659 176.300 -0.015 0.000 1.466 472 M CA 1.068 56.353 55.300 -0.025 0.000 1.553 472 M CB -1.221 31.357 32.600 -0.036 0.000 0.949 472 M HN -0.029 nan 8.290 nan 0.000 0.738 473 G N -1.154 107.636 108.800 -0.017 0.000 2.529 473 G HA2 0.214 4.174 3.960 -0.000 0.000 0.219 473 G HA3 0.214 4.174 3.960 -0.000 0.000 0.219 473 G C 0.906 175.838 174.900 0.054 0.000 1.177 473 G CA 1.493 46.593 45.100 -0.000 0.000 0.773 473 G HN 1.040 nan 8.290 nan 0.000 0.573 474 G N -1.244 107.582 108.800 0.043 0.000 2.501 474 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 474 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 474 G C 0.652 175.603 174.900 0.085 0.000 1.158 474 G CA 0.037 45.168 45.100 0.051 0.000 1.079 474 G HN 1.169 nan 8.290 nan 0.000 0.586 475 L N -0.410 120.876 121.223 0.105 0.000 3.459 475 L HA -0.321 4.019 4.340 -0.000 0.000 0.341 475 L C 2.501 179.355 176.870 -0.027 0.000 4.327 475 L CA 3.850 58.763 54.840 0.121 0.000 0.827 475 L CB -1.655 40.577 42.059 0.289 0.000 3.452 475 L HN 3.145 nan 8.230 nan 0.000 0.712 476 G N -0.895 107.892 108.800 -0.022 0.000 2.136 476 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 476 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 476 G C 0.063 174.814 174.900 -0.249 0.000 0.989 476 G CA 0.465 45.455 45.100 -0.183 0.000 0.682 476 G HN 0.258 nan 8.290 nan 0.000 0.522 477 F N -1.072 118.846 119.950 -0.053 0.000 2.480 477 F HA 0.458 4.985 4.527 -0.001 0.000 0.319 477 F C 1.722 177.513 175.800 -0.014 0.000 1.230 477 F CA -0.171 57.873 58.000 0.073 0.000 1.285 477 F CB 0.397 39.468 39.000 0.118 0.000 1.208 477 F HN 0.052 nan 8.300 nan 0.000 0.579 478 W N -0.745 120.690 121.300 0.225 0.000 2.588 478 W HA 0.074 4.735 4.660 0.000 0.000 0.277 478 W C -0.444 175.947 176.519 -0.212 0.000 1.221 478 W CA 0.580 57.941 57.345 0.028 0.000 1.355 478 W CB 0.171 29.661 29.460 0.051 0.000 1.083 478 W HN 0.287 nan 8.180 nan 0.000 0.581 479 Y N 0.099 120.646 120.300 0.412 0.000 2.545 479 Y HA 0.426 4.976 4.550 -0.001 0.000 0.348 479 Y C 0.013 176.025 175.900 0.188 0.000 1.002 479 Y CA -1.044 57.204 58.100 0.247 0.000 1.039 479 Y CB 1.605 40.245 38.460 0.299 0.000 1.271 479 Y HN -0.516 nan 8.280 nan 0.000 0.467 480 K N 1.780 122.370 120.400 0.318 0.000 2.443 480 K HA 0.246 4.566 4.320 -0.000 0.000 0.252 480 K C -1.741 175.200 176.600 0.568 0.000 0.933 480 K CA -0.682 55.777 56.287 0.287 0.000 0.792 480 K CB 1.092 33.658 32.500 0.109 0.000 1.185 480 K HN 0.684 nan 8.250 nan 0.000 0.425 481 W N 2.616 124.060 121.300 0.240 0.000 2.251 481 W HA 0.117 4.777 4.660 -0.001 0.000 0.327 481 W C 1.021 177.734 176.519 0.324 0.000 1.361 481 W CA -0.238 57.250 57.345 0.238 0.000 1.234 481 W CB 0.049 29.589 29.460 0.133 0.000 1.212 481 W HN 0.388 nan 8.180 nan 0.000 0.557 482 N N 4.378 123.301 118.700 0.371 0.000 2.739 482 N HA 0.050 4.790 4.740 -0.000 0.000 0.266 482 N C 1.089 176.684 175.510 0.143 0.000 1.168 482 N CA 0.163 53.245 53.050 0.055 0.000 1.055 482 N CB 0.109 38.447 38.487 -0.248 0.000 1.393 482 N HN 0.448 nan 8.380 nan 0.000 0.514 483 L N 0.906 122.247 121.223 0.196 0.000 2.056 483 L HA -0.025 4.314 4.340 -0.000 0.000 0.207 483 L C 2.293 179.193 176.870 0.051 0.000 1.078 483 L CA 1.092 55.994 54.840 0.104 0.000 0.749 483 L CB -0.407 41.758 42.059 0.176 0.000 0.901 483 L HN 0.472 nan 8.230 nan 0.000 0.433 484 G N -0.506 108.406 108.800 0.186 0.000 2.446 484 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.217 484 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.217 484 G C 1.282 176.301 174.900 0.198 0.000 1.168 484 G CA 0.711 45.947 45.100 0.226 0.000 0.771 484 G HN 0.507 nan 8.290 nan 0.000 0.551 485 W N 0.621 121.928 121.300 0.012 0.000 2.335 485 W HA -0.116 4.544 4.660 -0.000 0.000 0.311 485 W C 2.505 178.985 176.519 -0.065 0.000 1.213 485 W CA 2.136 59.443 57.345 -0.063 0.000 1.274 485 W CB -0.063 29.273 29.460 -0.206 0.000 1.148 485 W HN 0.168 nan 8.180 nan 0.000 0.498 486 M N 0.049 119.711 119.600 0.103 0.000 2.149 486 M HA -0.250 4.229 4.480 -0.000 0.000 0.261 486 M C 1.714 177.875 176.300 -0.233 0.000 1.064 486 M CA 2.227 57.462 55.300 -0.109 0.000 1.102 486 M CB -1.184 31.406 32.600 -0.017 0.000 1.369 486 M HN 0.233 nan 8.290 nan 0.000 0.408 487 H N 0.214 119.231 119.070 -0.089 0.000 2.276 487 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 487 H C 1.769 176.984 175.328 -0.188 0.000 1.073 487 H CA 1.758 57.738 56.048 -0.113 0.000 1.311 487 H CB -0.033 29.688 29.762 -0.070 0.000 1.379 487 H HN 0.411 nan 8.280 nan 0.000 0.494 488 D N -0.219 120.138 120.400 -0.071 0.000 2.104 488 D HA -0.154 4.485 4.640 -0.000 0.000 0.194 488 D C 2.336 178.484 176.300 -0.254 0.000 0.994 488 D CA 2.094 56.003 54.000 -0.151 0.000 0.830 488 D CB -0.727 39.996 40.800 -0.128 0.000 0.959 488 D HN 0.524 nan 8.370 nan 0.000 0.452 489 T N -0.664 113.608 114.554 -0.470 0.000 2.857 489 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 489 T C 1.995 176.411 174.700 -0.473 0.000 1.048 489 T CA 0.336 62.098 62.100 -0.564 0.000 1.139 489 T CB -0.390 67.922 68.868 -0.926 0.000 0.874 489 T HN -0.035 nan 8.240 nan 0.000 0.455 490 L N 1.551 122.524 121.223 -0.418 0.000 2.240 490 L HA 0.164 4.504 4.340 -0.000 0.000 0.211 490 L C 1.789 178.501 176.870 -0.263 0.000 1.106 490 L CA 1.354 55.977 54.840 -0.360 0.000 0.793 490 L CB -0.743 41.187 42.059 -0.214 0.000 0.927 490 L HN 0.131 nan 8.230 nan 0.000 0.446 491 D N -2.176 118.104 120.400 -0.201 0.000 2.224 491 D HA -0.211 4.429 4.640 -0.000 0.000 0.205 491 D C 1.880 178.057 176.300 -0.205 0.000 0.965 491 D CA 0.858 54.751 54.000 -0.179 0.000 0.852 491 D CB 0.054 40.767 40.800 -0.145 0.000 0.947 491 D HN 0.388 nan 8.370 nan 0.000 0.494 492 Y N 0.562 120.653 120.300 -0.348 0.000 2.220 492 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 492 Y C 2.050 177.711 175.900 -0.398 0.000 1.129 492 Y CA 1.187 59.066 58.100 -0.367 0.000 1.161 492 Y CB -0.019 38.173 38.460 -0.446 0.000 0.997 492 Y HN -0.176 nan 8.280 nan 0.000 0.522 493 M N 0.484 119.853 119.600 -0.385 0.000 2.296 493 M HA -0.154 4.325 4.480 -0.000 0.000 0.265 493 M C 1.661 177.742 176.300 -0.364 0.000 1.064 493 M CA 1.444 56.472 55.300 -0.454 0.000 1.109 493 M CB -0.837 31.400 32.600 -0.605 0.000 1.396 493 M HN 0.281 nan 8.290 nan 0.000 0.430 494 K N 0.252 120.467 120.400 -0.310 0.000 2.288 494 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 494 K C 0.612 177.088 176.600 -0.207 0.000 1.048 494 K CA 0.296 56.444 56.287 -0.232 0.000 0.956 494 K CB -0.145 32.240 32.500 -0.190 0.000 0.746 494 K HN 0.300 nan 8.250 nan 0.000 0.461 495 L N 2.744 123.813 121.223 -0.257 0.000 2.453 495 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 495 L C 0.663 177.436 176.870 -0.161 0.000 1.182 495 L CA -0.303 54.427 54.840 -0.183 0.000 0.858 495 L CB 0.169 42.080 42.059 -0.247 0.000 1.120 495 L HN 0.197 nan 8.230 nan 0.000 0.474 496 D N 5.696 126.053 120.400 -0.071 0.000 2.450 496 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 496 D C -1.673 174.504 176.300 -0.205 0.000 1.162 496 D CA -1.213 52.694 54.000 -0.156 0.000 0.879 496 D CB 1.575 42.250 40.800 -0.208 0.000 1.163 496 D HN 0.256 nan 8.370 nan 0.000 0.472 497 P HA -0.250 nan 4.420 nan 0.000 0.222 497 P C 1.531 178.768 177.300 -0.104 0.000 1.155 497 P CA 0.702 63.735 63.100 -0.113 0.000 0.890 497 P CB 0.172 31.837 31.700 -0.058 0.000 0.790 498 V N -2.190 117.611 119.914 -0.188 0.000 2.759 498 V HA -0.212 3.907 4.120 -0.000 0.000 0.256 498 V C 1.793 177.884 176.094 -0.005 0.000 1.080 498 V CA 1.602 63.813 62.300 -0.149 0.000 1.101 498 V CB -1.017 30.662 31.823 -0.242 0.000 0.698 498 V HN 0.170 nan 8.190 nan 0.000 0.477 499 Y N -0.922 119.419 120.300 0.069 0.000 2.523 499 Y HA 0.106 4.656 4.550 -0.000 0.000 0.279 499 Y C 2.466 178.475 175.900 0.181 0.000 1.139 499 Y CA -0.062 58.133 58.100 0.159 0.000 1.296 499 Y CB -0.014 38.481 38.460 0.058 0.000 1.045 499 Y HN 0.094 nan 8.280 nan 0.000 0.538 500 R N 0.756 121.334 120.500 0.129 0.000 2.249 500 R HA -0.222 4.117 4.340 -0.000 0.000 0.230 500 R C 2.199 178.613 176.300 0.190 0.000 1.121 500 R CA 1.228 57.316 56.100 -0.020 0.000 0.997 500 R CB -0.169 29.981 30.300 -0.249 0.000 0.867 500 R HN 0.479 nan 8.270 nan 0.000 0.465 501 Q N -0.163 119.734 119.800 0.162 0.000 2.124 501 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 501 Q C 0.705 176.642 176.000 -0.105 0.000 0.977 501 Q CA 1.518 57.306 55.803 -0.025 0.000 0.850 501 Q CB 0.097 28.657 28.738 -0.296 0.000 0.901 501 Q HN 0.461 nan 8.270 nan 0.000 0.429 502 Y N -1.557 118.802 120.300 0.098 0.000 2.466 502 Y HA 0.111 4.660 4.550 -0.000 0.000 0.272 502 Y C 0.672 176.425 175.900 -0.246 0.000 1.169 502 Y CA 0.377 58.438 58.100 -0.065 0.000 1.285 502 Y CB 0.562 38.948 38.460 -0.124 0.000 1.078 502 Y HN 0.182 nan 8.280 nan 0.000 0.523 503 H N -1.227 117.991 119.070 0.246 0.000 2.562 503 H HA 0.134 4.690 4.556 -0.000 0.000 0.249 503 H C 0.981 176.476 175.328 0.278 0.000 1.195 503 H CA -0.016 56.155 56.048 0.205 0.000 0.938 503 H CB 0.032 29.874 29.762 0.135 0.000 1.891 503 H HN 0.468 nan 8.280 nan 0.000 0.595 504 H N 1.614 120.808 119.070 0.206 0.000 2.457 504 H HA -0.086 4.470 4.556 -0.000 0.000 0.294 504 H C 1.091 176.449 175.328 0.049 0.000 1.064 504 H CA 1.250 57.374 56.048 0.127 0.000 1.330 504 H CB 0.488 30.286 29.762 0.060 0.000 1.395 504 H HN 0.600 nan 8.280 nan 0.000 0.541 505 D N 0.162 120.673 120.400 0.185 0.000 2.392 505 D HA -0.104 4.535 4.640 -0.000 0.000 0.228 505 D C 1.291 177.683 176.300 0.153 0.000 1.003 505 D CA 0.374 54.478 54.000 0.174 0.000 0.917 505 D CB -0.084 40.823 40.800 0.178 0.000 0.890 505 D HN 0.365 nan 8.370 nan 0.000 0.532 506 K N -0.527 119.902 120.400 0.048 0.000 2.284 506 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 506 K C 1.558 178.079 176.600 -0.132 0.000 1.048 506 K CA -0.091 56.179 56.287 -0.028 0.000 0.987 506 K CB 0.422 32.916 32.500 -0.010 0.000 0.800 506 K HN 0.009 nan 8.250 nan 0.000 0.486 507 L N 0.449 121.506 121.223 -0.278 0.000 2.298 507 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 507 L C 2.183 179.260 176.870 0.346 0.000 1.084 507 L CA 1.573 56.292 54.840 -0.200 0.000 0.816 507 L CB -0.227 41.404 42.059 -0.713 0.000 0.967 507 L HN 0.197 nan 8.230 nan 0.000 0.460 508 T N -4.968 109.757 114.554 0.284 0.000 3.081 508 T HA -0.045 4.305 4.350 -0.000 0.000 0.250 508 T C 1.753 176.711 174.700 0.431 0.000 1.100 508 T CA 0.104 62.465 62.100 0.433 0.000 1.038 508 T CB -0.507 68.416 68.868 0.091 0.000 0.962 508 T HN 0.075 nan 8.240 nan 0.000 0.516 509 F N 2.816 122.918 119.950 0.252 0.000 2.163 509 F HA 0.218 4.744 4.527 -0.001 0.000 0.297 509 F C 2.465 178.436 175.800 0.286 0.000 1.094 509 F CA 1.170 59.328 58.000 0.263 0.000 1.290 509 F CB -0.738 38.403 39.000 0.236 0.000 1.017 509 F HN 0.250 nan 8.300 nan 0.000 0.483 510 G N 0.817 109.921 108.800 0.507 0.000 2.545 510 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.222 510 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.222 510 G C 1.610 176.374 174.900 -0.227 0.000 1.126 510 G CA 1.401 46.638 45.100 0.228 0.000 0.754 510 G HN 0.564 nan 8.290 nan 0.000 0.583 511 I N -0.557 119.986 120.570 -0.045 0.000 3.059 511 I HA 0.172 4.341 4.170 -0.000 0.000 0.270 511 I C 2.037 178.047 176.117 -0.179 0.000 1.238 511 I CA 0.602 61.708 61.300 -0.323 0.000 1.478 511 I CB 0.030 37.742 38.000 -0.481 0.000 1.097 511 I HN 0.087 nan 8.210 nan 0.000 0.455 512 L N 0.177 121.334 121.223 -0.109 0.000 2.376 512 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 512 L C 1.534 178.428 176.870 0.039 0.000 1.133 512 L CA 1.133 55.944 54.840 -0.048 0.000 0.816 512 L CB -0.579 41.366 42.059 -0.191 0.000 0.933 512 L HN 0.610 nan 8.230 nan 0.000 0.449 513 Y N -4.810 115.479 120.300 -0.018 0.000 2.563 513 Y HA 0.242 4.792 4.550 -0.000 0.000 0.250 513 Y C 1.703 177.696 175.900 0.154 0.000 1.126 513 Y CA -0.541 57.612 58.100 0.087 0.000 1.231 513 Y CB -1.003 37.538 38.460 0.136 0.000 1.288 513 Y HN -0.031 nan 8.280 nan 0.000 0.537 514 N N 1.047 119.539 118.700 -0.346 0.000 2.258 514 N HA -0.229 4.510 4.740 -0.000 0.000 0.187 514 N C -0.081 175.224 175.510 -0.342 0.000 1.012 514 N CA 1.417 54.249 53.050 -0.363 0.000 0.870 514 N CB -0.208 37.788 38.487 -0.819 0.000 0.977 514 N HN 0.557 nan 8.380 nan 0.000 0.434 515 Y N 0.066 120.397 120.300 0.053 0.000 2.718 515 Y HA 0.164 4.714 4.550 -0.001 0.000 0.322 515 Y C 1.714 177.614 175.900 0.000 0.000 1.122 515 Y CA 0.125 58.236 58.100 0.018 0.000 1.348 515 Y CB 0.011 38.471 38.460 0.001 0.000 1.174 515 Y HN 0.103 nan 8.280 nan 0.000 0.523 516 T N -4.425 110.180 114.554 0.086 0.000 2.971 516 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 516 T C 0.399 175.023 174.700 -0.127 0.000 1.022 516 T CA 0.033 62.159 62.100 0.043 0.000 0.980 516 T CB 0.602 69.563 68.868 0.155 0.000 1.044 516 T HN -0.022 nan 8.240 nan 0.000 0.501 517 E N 1.396 121.381 120.200 -0.359 0.000 2.416 517 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 517 E C -1.255 174.882 176.600 -0.772 0.000 0.935 517 E CA -0.807 55.191 56.400 -0.671 0.000 0.784 517 E CB 1.314 30.335 29.700 -1.131 0.000 1.301 517 E HN 0.051 nan 8.360 nan 0.000 0.454 518 N N 1.565 119.815 118.700 -0.751 0.000 2.719 518 N HA 0.235 4.974 4.740 -0.000 0.000 0.243 518 N C -0.745 174.618 175.510 -0.244 0.000 1.104 518 N CA 0.044 52.559 53.050 -0.892 0.000 0.981 518 N CB -0.209 37.471 38.487 -1.346 0.000 1.290 518 N HN 0.210 nan 8.380 nan 0.000 0.513 519 F N 0.370 120.430 119.950 0.184 0.000 2.429 519 F HA 0.155 4.682 4.527 -0.001 0.000 0.348 519 F C 1.015 176.957 175.800 0.237 0.000 1.109 519 F CA -0.597 57.532 58.000 0.214 0.000 1.232 519 F CB 0.863 39.930 39.000 0.112 0.000 1.157 519 F HN -0.024 nan 8.300 nan 0.000 0.564 520 V N 4.898 125.046 119.914 0.390 0.000 2.435 520 V HA 0.260 4.380 4.120 -0.000 0.000 0.290 520 V C -0.062 175.956 176.094 -0.127 0.000 1.030 520 V CA -0.908 61.439 62.300 0.077 0.000 0.881 520 V CB 1.533 33.373 31.823 0.029 0.000 0.983 520 V HN 0.480 nan 8.190 nan 0.000 0.445 521 L N 7.749 128.770 121.223 -0.335 0.000 2.295 521 L HA 0.404 4.743 4.340 -0.000 0.000 0.288 521 L C -2.324 174.297 176.870 -0.416 0.000 1.079 521 L CA -1.297 53.241 54.840 -0.503 0.000 0.830 521 L CB 0.889 42.364 42.059 -0.972 0.000 1.200 521 L HN 0.444 nan 8.230 nan 0.000 0.438 522 P HA 0.234 nan 4.420 nan 0.000 0.303 522 P C -0.781 176.394 177.300 -0.208 0.000 1.370 522 P CA -0.604 62.169 63.100 -0.546 0.000 0.854 522 P CB 1.877 32.892 31.700 -1.142 0.000 0.946 523 L N 3.357 124.512 121.223 -0.113 0.000 2.449 523 L HA 0.219 4.559 4.340 -0.000 0.000 0.255 523 L C 1.083 177.947 176.870 -0.009 0.000 1.167 523 L CA 0.262 55.116 54.840 0.023 0.000 1.090 523 L CB -0.772 41.370 42.059 0.140 0.000 1.385 523 L HN 0.373 nan 8.230 nan 0.000 0.411 524 S N -0.402 115.244 115.700 -0.090 0.000 2.686 524 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 524 S C 1.432 175.909 174.600 -0.206 0.000 1.194 524 S CA 0.107 58.259 58.200 -0.080 0.000 0.990 524 S CB 0.380 63.580 63.200 0.000 0.000 1.029 524 S HN 0.729 nan 8.310 nan 0.000 0.560 525 H N -1.133 117.514 119.070 -0.705 0.000 2.423 525 H HA 0.094 4.650 4.556 -0.000 0.000 0.297 525 H C 0.872 175.961 175.328 -0.398 0.000 1.075 525 H CA 1.193 56.521 56.048 -1.199 0.000 1.342 525 H CB -0.441 28.127 29.762 -1.989 0.000 1.395 525 H HN 0.507 nan 8.280 nan 0.000 0.530 526 D N 0.754 120.686 120.400 -0.780 0.000 2.309 526 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 526 D C 1.180 177.420 176.300 -0.099 0.000 0.968 526 D CA 0.747 54.524 54.000 -0.371 0.000 0.882 526 D CB -0.019 40.607 40.800 -0.290 0.000 0.918 526 D HN 0.588 nan 8.370 nan 0.000 0.503 527 E N -0.185 119.960 120.200 -0.092 0.000 2.474 527 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 527 E C 1.372 177.992 176.600 0.032 0.000 1.039 527 E CA 0.128 56.525 56.400 -0.006 0.000 0.881 527 E CB 0.730 30.428 29.700 -0.003 0.000 0.970 527 E HN 0.234 nan 8.360 nan 0.000 0.486 528 V N -1.653 118.285 119.914 0.040 0.000 2.988 528 V HA 0.329 4.449 4.120 -0.000 0.000 0.356 528 V C 0.471 176.644 176.094 0.132 0.000 1.380 528 V CA -0.552 61.811 62.300 0.104 0.000 1.184 528 V CB -0.282 31.640 31.823 0.166 0.000 1.204 528 V HN -0.084 nan 8.190 nan 0.000 0.530 529 V N -4.233 115.733 119.914 0.087 0.000 3.139 529 V HA 0.656 4.775 4.120 -0.000 0.000 0.310 529 V C 0.757 176.885 176.094 0.058 0.000 1.260 529 V CA -0.789 61.524 62.300 0.022 0.000 1.064 529 V CB 1.064 32.830 31.823 -0.095 0.000 1.160 529 V HN 0.475 nan 8.190 nan 0.000 0.470 530 H N 0.344 119.498 119.070 0.141 0.000 2.484 530 H HA -0.179 4.377 4.556 -0.000 0.000 0.321 530 H C 1.424 176.790 175.328 0.064 0.000 1.065 530 H CA 1.373 57.480 56.048 0.097 0.000 1.118 530 H CB -1.566 28.250 29.762 0.089 0.000 1.511 530 H HN 2.035 nan 8.280 nan 0.000 0.403 531 G N 0.227 109.105 108.800 0.130 0.000 2.283 531 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.280 531 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.280 531 G C 1.058 176.002 174.900 0.073 0.000 1.029 531 G CA 0.855 46.007 45.100 0.086 0.000 0.840 531 G HN 0.586 nan 8.290 nan 0.000 0.505 532 K N -0.257 120.192 120.400 0.083 0.000 2.404 532 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 532 K C 0.971 177.593 176.600 0.037 0.000 1.023 532 K CA 0.558 56.882 56.287 0.061 0.000 1.094 532 K CB 0.049 32.595 32.500 0.077 0.000 0.841 532 K HN 0.621 nan 8.250 nan 0.000 0.523 533 K N -0.096 120.327 120.400 0.039 0.000 3.761 533 K HA -0.148 4.172 4.320 -0.000 0.000 0.608 533 K C -0.109 176.509 176.600 0.030 0.000 2.573 533 K CA 0.375 56.676 56.287 0.023 0.000 1.978 533 K CB -0.997 31.501 32.500 -0.004 0.000 2.706 533 K HN 0.314 nan 8.250 nan 0.000 0.171 534 S N 0.691 116.404 115.700 0.022 0.000 2.617 534 S HA 0.203 4.673 4.470 -0.000 0.000 0.255 534 S C 1.518 176.125 174.600 0.012 0.000 1.318 534 S CA -0.572 57.645 58.200 0.029 0.000 0.978 534 S CB 0.391 63.597 63.200 0.010 0.000 0.961 534 S HN 0.455 nan 8.310 nan 0.000 0.582 535 I N 0.111 120.702 120.570 0.035 0.000 2.286 535 I HA -0.057 4.113 4.170 -0.000 0.000 0.245 535 I C 2.310 178.398 176.117 -0.049 0.000 1.104 535 I CA 1.045 62.370 61.300 0.043 0.000 1.397 535 I CB -1.427 36.670 38.000 0.162 0.000 1.072 535 I HN 0.649 nan 8.210 nan 0.000 0.417 536 L N 1.021 122.188 121.223 -0.093 0.000 2.156 536 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 536 L C 1.591 178.321 176.870 -0.234 0.000 1.095 536 L CA 1.897 56.598 54.840 -0.231 0.000 0.770 536 L CB -0.665 41.209 42.059 -0.308 0.000 0.914 536 L HN 0.047 nan 8.230 nan 0.000 0.439 537 D N -0.718 119.594 120.400 -0.146 0.000 2.355 537 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 537 D C 2.046 178.276 176.300 -0.117 0.000 1.004 537 D CA 0.465 54.390 54.000 -0.125 0.000 0.880 537 D CB 0.094 40.850 40.800 -0.072 0.000 0.911 537 D HN 0.306 nan 8.370 nan 0.000 0.528 538 R N -0.513 119.913 120.500 -0.124 0.000 2.240 538 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 538 R C 0.371 176.568 176.300 -0.173 0.000 1.011 538 R CA 0.245 56.265 56.100 -0.133 0.000 1.007 538 R CB 0.228 30.451 30.300 -0.127 0.000 0.911 538 R HN 0.078 nan 8.270 nan 0.000 0.468 539 M N 1.918 121.397 119.600 -0.201 0.000 2.217 539 M HA 0.212 4.692 4.480 -0.000 0.000 0.354 539 M C -2.183 174.005 176.300 -0.187 0.000 1.225 539 M CA -2.293 52.875 55.300 -0.220 0.000 1.137 539 M CB 0.502 32.942 32.600 -0.268 0.000 1.576 539 M HN -0.168 nan 8.290 nan 0.000 0.461 540 P HA 0.719 nan 4.420 nan 0.000 0.287 540 P C 0.012 177.247 177.300 -0.109 0.000 1.270 540 P CA 0.078 63.100 63.100 -0.129 0.000 0.844 540 P CB 1.627 33.252 31.700 -0.125 0.000 1.068 541 G N 1.927 110.677 108.800 -0.084 0.000 2.483 541 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.521 541 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.521 541 G C -0.911 173.959 174.900 -0.051 0.000 1.278 541 G CA -0.098 44.971 45.100 -0.051 0.000 0.965 541 G HN 0.739 nan 8.290 nan 0.000 0.504 542 D N -0.312 120.081 120.400 -0.012 0.000 2.403 542 D HA 0.687 5.326 4.640 -0.000 0.000 0.278 542 D C 1.927 178.198 176.300 -0.049 0.000 1.230 542 D CA 0.803 54.795 54.000 -0.013 0.000 1.062 542 D CB -0.006 40.813 40.800 0.031 0.000 1.119 542 D HN 1.217 nan 8.370 nan 0.000 0.557 543 A N -0.944 121.834 122.820 -0.069 0.000 1.851 543 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 543 A C 2.042 179.456 177.584 -0.284 0.000 1.195 543 A CA 1.776 53.667 52.037 -0.243 0.000 0.622 543 A CB -1.758 17.028 19.000 -0.355 0.000 0.831 543 A HN 0.777 nan 8.150 nan 0.000 0.444 544 W N 0.541 121.719 121.300 -0.203 0.000 2.338 544 W HA -0.237 4.423 4.660 -0.000 0.000 0.304 544 W C 2.438 178.985 176.519 0.046 0.000 1.212 544 W CA 2.224 59.594 57.345 0.042 0.000 1.264 544 W CB -0.186 29.405 29.460 0.218 0.000 1.142 544 W HN 0.470 nan 8.180 nan 0.000 0.512 545 Q N -0.082 119.872 119.800 0.257 0.000 2.119 545 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 545 Q C 2.247 178.170 176.000 -0.128 0.000 0.972 545 Q CA 1.576 57.442 55.803 0.106 0.000 0.847 545 Q CB -0.271 28.573 28.738 0.177 0.000 0.903 545 Q HN 0.298 nan 8.270 nan 0.000 0.433 546 K N 0.033 120.322 120.400 -0.186 0.000 2.026 546 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 546 K C 1.844 178.192 176.600 -0.421 0.000 1.048 546 K CA 1.289 57.381 56.287 -0.325 0.000 0.929 546 K CB -0.166 32.075 32.500 -0.431 0.000 0.713 546 K HN 0.158 nan 8.250 nan 0.000 0.439 547 F N 0.893 120.610 119.950 -0.388 0.000 2.259 547 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 547 F C 2.494 178.089 175.800 -0.342 0.000 1.088 547 F CA 0.813 58.601 58.000 -0.353 0.000 1.358 547 F CB -0.380 38.390 39.000 -0.383 0.000 1.040 547 F HN 0.043 nan 8.300 nan 0.000 0.505 548 A N 0.522 123.138 122.820 -0.340 0.000 1.858 548 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 548 A C 2.203 179.664 177.584 -0.205 0.000 1.190 548 A CA 1.906 53.673 52.037 -0.450 0.000 0.617 548 A CB -0.880 17.568 19.000 -0.921 0.000 0.827 548 A HN 0.332 nan 8.150 nan 0.000 0.443 549 N N -0.232 118.371 118.700 -0.161 0.000 2.061 549 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 549 N C 1.668 177.139 175.510 -0.064 0.000 1.030 549 N CA 1.788 54.797 53.050 -0.069 0.000 0.856 549 N CB -0.534 37.883 38.487 -0.118 0.000 1.023 549 N HN 0.396 nan 8.380 nan 0.000 0.424 550 L N 1.904 123.021 121.223 -0.178 0.000 2.046 550 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 550 L C 2.300 178.974 176.870 -0.327 0.000 1.077 550 L CA 1.542 56.219 54.840 -0.271 0.000 0.747 550 L CB -0.416 41.433 42.059 -0.350 0.000 0.896 550 L HN 0.042 nan 8.230 nan 0.000 0.432 551 R N -0.832 119.558 120.500 -0.184 0.000 2.075 551 R HA -0.039 4.300 4.340 -0.000 0.000 0.232 551 R C 2.185 178.472 176.300 -0.022 0.000 1.126 551 R CA 1.215 57.236 56.100 -0.133 0.000 0.963 551 R CB -0.600 29.636 30.300 -0.108 0.000 0.858 551 R HN 0.488 nan 8.270 nan 0.000 0.435 552 A N -0.015 122.829 122.820 0.039 0.000 2.067 552 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 552 A C 1.829 179.662 177.584 0.415 0.000 1.158 552 A CA 0.864 52.990 52.037 0.148 0.000 0.661 552 A CB -0.526 18.516 19.000 0.070 0.000 0.801 552 A HN 0.508 nan 8.150 nan 0.000 0.452 553 Y N -1.483 118.947 120.300 0.216 0.000 2.176 553 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 553 Y C 2.188 178.415 175.900 0.545 0.000 1.122 553 Y CA 1.341 59.638 58.100 0.328 0.000 1.128 553 Y CB -0.131 38.379 38.460 0.083 0.000 1.005 553 Y HN 0.335 nan 8.280 nan 0.000 0.509 554 Y N 0.435 120.841 120.300 0.178 0.000 2.274 554 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 554 Y C 2.568 178.641 175.900 0.287 0.000 1.145 554 Y CA 0.734 58.923 58.100 0.148 0.000 1.203 554 Y CB -1.445 36.976 38.460 -0.065 0.000 0.984 554 Y HN 0.259 nan 8.280 nan 0.000 0.533 555 G N -0.696 108.340 108.800 0.393 0.000 2.402 555 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 555 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 555 G C 1.677 177.022 174.900 0.742 0.000 1.162 555 G CA 0.542 45.885 45.100 0.406 0.000 0.777 555 G HN 0.545 nan 8.290 nan 0.000 0.539 556 W N 0.993 122.613 121.300 0.533 0.000 2.355 556 W HA -0.097 4.563 4.660 -0.000 0.000 0.309 556 W C 2.312 179.192 176.519 0.601 0.000 1.206 556 W CA 1.616 59.324 57.345 0.605 0.000 1.284 556 W CB -0.236 29.630 29.460 0.676 0.000 1.145 556 W HN 0.303 nan 8.180 nan 0.000 0.502 557 M N -0.212 119.786 119.600 0.665 0.000 2.117 557 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 557 M C 2.083 178.494 176.300 0.186 0.000 1.065 557 M CA 2.080 57.628 55.300 0.414 0.000 1.114 557 M CB -0.952 31.871 32.600 0.371 0.000 1.361 557 M HN 0.030 nan 8.290 nan 0.000 0.408 558 W N 0.069 121.454 121.300 0.141 0.000 2.699 558 W HA 0.030 4.690 4.660 -0.001 0.000 0.249 558 W C 1.997 178.532 176.519 0.028 0.000 1.280 558 W CA 0.838 58.221 57.345 0.063 0.000 1.345 558 W CB 0.044 29.663 29.460 0.265 0.000 1.128 558 W HN 0.464 nan 8.180 nan 0.000 0.642 559 A N -0.824 122.115 122.820 0.199 0.000 2.035 559 A HA 0.036 4.356 4.320 -0.000 0.000 0.208 559 A C 0.438 177.975 177.584 -0.078 0.000 1.206 559 A CA -0.213 51.740 52.037 -0.141 0.000 0.773 559 A CB -0.729 18.126 19.000 -0.242 0.000 0.878 559 A HN 0.042 nan 8.150 nan 0.000 0.469 560 F N 1.996 121.770 119.950 -0.293 0.000 2.538 560 F HA 0.358 4.885 4.527 -0.001 0.000 0.371 560 F C -2.255 173.226 175.800 -0.530 0.000 1.087 560 F CA -2.234 55.443 58.000 -0.540 0.000 1.250 560 F CB 0.565 39.225 39.000 -0.566 0.000 1.110 560 F HN -0.011 nan 8.300 nan 0.000 0.570 561 P HA 0.234 nan 4.420 nan 0.000 0.261 561 P C -0.428 176.609 177.300 -0.438 0.000 1.173 561 P CA 0.795 63.461 63.100 -0.723 0.000 0.760 561 P CB 0.184 31.287 31.700 -0.995 0.000 0.783 562 G N 1.460 110.060 108.800 -0.334 0.000 2.465 562 G HA2 0.028 3.988 3.960 -0.000 0.000 0.681 562 G HA3 0.028 3.988 3.960 -0.000 0.000 0.681 562 G C -1.154 173.648 174.900 -0.163 0.000 1.340 562 G CA -1.022 43.991 45.100 -0.145 0.000 0.884 562 G HN 0.311 nan 8.290 nan 0.000 0.650 563 K N 0.184 120.566 120.400 -0.030 0.000 2.187 563 K HA 0.512 4.831 4.320 -0.000 0.000 0.247 563 K C 0.246 176.645 176.600 -0.336 0.000 1.019 563 K CA -0.056 56.160 56.287 -0.119 0.000 0.893 563 K CB 0.520 32.976 32.500 -0.073 0.000 1.025 563 K HN 0.476 nan 8.250 nan 0.000 0.500 564 K N 0.593 120.739 120.400 -0.422 0.000 2.244 564 K HA 0.500 4.820 4.320 -0.000 0.000 0.260 564 K C -0.743 175.643 176.600 -0.357 0.000 0.951 564 K CA -0.377 55.548 56.287 -0.603 0.000 0.826 564 K CB 1.346 33.199 32.500 -1.079 0.000 1.108 564 K HN 0.437 nan 8.250 nan 0.000 0.433 565 L N 3.787 124.801 121.223 -0.348 0.000 2.406 565 L HA 0.583 4.922 4.340 -0.000 0.000 0.272 565 L C -1.895 174.894 176.870 -0.134 0.000 0.980 565 L CA -1.073 53.641 54.840 -0.211 0.000 0.831 565 L CB 1.205 43.073 42.059 -0.319 0.000 1.253 565 L HN 0.561 nan 8.230 nan 0.000 0.406 566 L N 4.905 126.139 121.223 0.018 0.000 2.406 566 L HA 0.503 4.842 4.340 -0.000 0.000 0.272 566 L C -1.058 175.854 176.870 0.070 0.000 0.980 566 L CA -0.151 54.754 54.840 0.109 0.000 0.831 566 L CB 1.599 43.851 42.059 0.322 0.000 1.253 566 L HN 0.529 nan 8.230 nan 0.000 0.406 567 F N 6.111 126.004 119.950 -0.096 0.000 2.443 567 F HA 0.405 4.932 4.527 -0.000 0.000 0.353 567 F C 0.726 176.406 175.800 -0.200 0.000 1.101 567 F CA -0.838 57.035 58.000 -0.211 0.000 1.226 567 F CB 0.808 39.695 39.000 -0.187 0.000 1.140 567 F HN 0.624 nan 8.300 nan 0.000 0.557 568 M N 4.697 123.622 119.600 -1.126 0.000 2.226 568 M HA 0.261 4.741 4.480 -0.000 0.000 0.352 568 M C 0.917 176.859 176.300 -0.596 0.000 1.226 568 M CA 1.168 56.026 55.300 -0.737 0.000 0.943 568 M CB -0.674 31.498 32.600 -0.715 0.000 1.805 568 M HN 1.017 nan 8.290 nan 0.000 0.465 569 G N 2.641 111.262 108.800 -0.299 0.000 2.345 569 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 569 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 569 G C 0.655 175.240 174.900 -0.525 0.000 1.058 569 G CA 0.432 45.169 45.100 -0.605 0.000 0.632 569 G HN 0.856 nan 8.290 nan 0.000 0.508 570 N N 1.278 119.887 118.700 -0.151 0.000 2.244 570 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 570 N C 1.980 177.565 175.510 0.126 0.000 1.016 570 N CA 1.177 54.257 53.050 0.049 0.000 0.866 570 N CB -0.178 38.412 38.487 0.171 0.000 0.980 570 N HN 0.699 nan 8.380 nan 0.000 0.430 571 E N 1.756 122.040 120.200 0.140 0.000 2.338 571 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 571 E C 0.666 177.498 176.600 0.388 0.000 1.007 571 E CA 0.944 57.523 56.400 0.298 0.000 0.849 571 E CB -0.208 29.774 29.700 0.470 0.000 0.774 571 E HN 0.646 nan 8.360 nan 0.000 0.506 572 F N -1.490 118.604 119.950 0.239 0.000 2.735 572 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 572 F C 0.411 176.411 175.800 0.333 0.000 1.112 572 F CA -0.703 57.446 58.000 0.248 0.000 1.235 572 F CB 0.226 39.330 39.000 0.174 0.000 1.027 572 F HN 0.049 nan 8.300 nan 0.000 0.528 573 A N 1.072 123.938 122.820 0.077 0.000 2.546 573 A HA -0.283 4.037 4.320 -0.000 0.000 0.295 573 A C 0.383 178.036 177.584 0.116 0.000 1.455 573 A CA 0.857 52.968 52.037 0.123 0.000 0.730 573 A CB -2.441 16.707 19.000 0.245 0.000 1.111 573 A HN 0.797 nan 8.150 nan 0.000 0.411 574 Q N -0.276 119.408 119.800 -0.194 0.000 2.349 574 Q HA 0.344 4.684 4.340 -0.000 0.000 0.287 574 Q C 1.508 177.514 176.000 0.010 0.000 1.044 574 Q CA 0.970 56.681 55.803 -0.154 0.000 0.918 574 Q CB 0.481 29.034 28.738 -0.309 0.000 1.242 574 Q HN 1.023 nan 8.270 nan 0.000 0.405 575 G N 4.173 113.010 108.800 0.062 0.000 2.496 575 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 575 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 575 G C 0.312 175.231 174.900 0.032 0.000 1.234 575 G CA 0.031 45.170 45.100 0.065 0.000 0.807 575 G HN 0.579 nan 8.290 nan 0.000 0.543 576 R N 1.140 121.665 120.500 0.041 0.000 2.822 576 R HA 0.283 4.623 4.340 -0.000 0.000 0.277 576 R C 0.844 177.180 176.300 0.060 0.000 1.102 576 R CA 0.029 56.158 56.100 0.048 0.000 1.207 576 R CB 0.322 30.657 30.300 0.058 0.000 1.139 576 R HN 0.644 nan 8.270 nan 0.000 0.557 577 E N 0.202 120.448 120.200 0.076 0.000 2.869 577 E HA -0.000 4.349 4.350 -0.000 0.000 0.258 577 E C -0.807 175.911 176.600 0.196 0.000 1.354 577 E CA -0.658 55.816 56.400 0.124 0.000 1.065 577 E CB 0.328 30.090 29.700 0.103 0.000 1.215 577 E HN 0.464 nan 8.360 nan 0.000 0.659 578 W N 1.575 122.910 121.300 0.059 0.000 2.358 578 W HA 0.284 4.944 4.660 -0.000 0.000 0.307 578 W C -0.940 175.634 176.519 0.091 0.000 1.203 578 W CA -0.842 56.561 57.345 0.096 0.000 1.279 578 W CB 0.170 29.756 29.460 0.211 0.000 1.264 578 W HN 0.479 nan 8.180 nan 0.000 0.474 579 N N 3.714 122.273 118.700 -0.235 0.000 2.457 579 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 579 N C 1.136 176.320 175.510 -0.543 0.000 0.982 579 N CA -0.362 52.452 53.050 -0.394 0.000 0.941 579 N CB 0.561 38.955 38.487 -0.154 0.000 1.120 579 N HN 0.673 nan 8.380 nan 0.000 0.505 580 H N 0.706 119.312 119.070 -0.773 0.000 2.491 580 H HA 0.011 4.567 4.556 -0.001 0.000 0.290 580 H C 0.519 175.940 175.328 0.156 0.000 1.050 580 H CA 0.661 56.504 56.048 -0.343 0.000 1.309 580 H CB 0.250 29.794 29.762 -0.365 0.000 1.392 580 H HN 0.398 nan 8.280 nan 0.000 0.554 581 D N 0.598 120.780 120.400 -0.364 0.000 2.370 581 D HA 0.417 5.057 4.640 -0.000 0.000 0.230 581 D C -0.202 176.075 176.300 -0.037 0.000 1.143 581 D CA 0.383 54.299 54.000 -0.140 0.000 0.834 581 D CB -0.033 40.601 40.800 -0.277 0.000 0.944 581 D HN 0.605 nan 8.370 nan 0.000 0.504 582 A N -1.082 121.762 122.820 0.041 0.000 2.586 582 A HA 0.540 4.860 4.320 -0.000 0.000 0.290 582 A C -0.549 177.135 177.584 0.167 0.000 1.086 582 A CA -0.602 51.475 52.037 0.066 0.000 0.665 582 A CB 1.007 20.018 19.000 0.019 0.000 1.279 582 A HN -0.031 nan 8.150 nan 0.000 0.423 583 S N -0.368 115.421 115.700 0.147 0.000 2.603 583 S HA 0.568 5.038 4.470 -0.000 0.000 0.268 583 S C 0.294 174.993 174.600 0.164 0.000 1.317 583 S CA -0.490 57.822 58.200 0.187 0.000 1.012 583 S CB -0.212 63.085 63.200 0.162 0.000 0.926 583 S HN 0.606 nan 8.310 nan 0.000 0.539 584 L N 2.280 123.571 121.223 0.113 0.000 2.479 584 L HA 0.154 4.494 4.340 -0.000 0.000 0.270 584 L C 0.319 177.119 176.870 -0.117 0.000 1.236 584 L CA -0.263 54.535 54.840 -0.071 0.000 0.823 584 L CB 0.134 41.977 42.059 -0.360 0.000 1.098 584 L HN 0.626 nan 8.230 nan 0.000 0.500 585 D N 1.092 121.413 120.400 -0.131 0.000 2.688 585 D HA 0.026 4.665 4.640 -0.000 0.000 0.228 585 D C 0.602 176.704 176.300 -0.329 0.000 1.116 585 D CA 0.198 54.071 54.000 -0.212 0.000 1.023 585 D CB -0.017 40.608 40.800 -0.292 0.000 1.100 585 D HN 0.434 nan 8.370 nan 0.000 0.487 586 W N 0.333 121.517 121.300 -0.193 0.000 2.611 586 W HA -0.106 4.554 4.660 0.000 0.000 0.251 586 W C 2.367 178.704 176.519 -0.304 0.000 1.265 586 W CA 0.232 57.350 57.345 -0.379 0.000 1.295 586 W CB -0.275 28.963 29.460 -0.370 0.000 1.129 586 W HN 0.487 nan 8.180 nan 0.000 0.630 587 H N -0.703 118.403 119.070 0.060 0.000 2.545 587 H HA -0.013 4.543 4.556 -0.001 0.000 0.282 587 H C 1.605 176.918 175.328 -0.026 0.000 1.020 587 H CA 0.900 56.960 56.048 0.020 0.000 1.243 587 H CB -0.692 29.083 29.762 0.021 0.000 1.377 587 H HN 0.244 nan 8.280 nan 0.000 0.581 588 L N 0.798 121.800 121.223 -0.368 0.000 2.275 588 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 588 L C 2.177 178.919 176.870 -0.212 0.000 1.119 588 L CA 0.666 55.307 54.840 -0.330 0.000 0.790 588 L CB -0.187 41.478 42.059 -0.656 0.000 0.919 588 L HN 0.235 nan 8.230 nan 0.000 0.443 589 L N -1.157 119.945 121.223 -0.201 0.000 2.591 589 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 589 L C 0.793 177.739 176.870 0.127 0.000 1.133 589 L CA -0.186 54.522 54.840 -0.219 0.000 0.880 589 L CB -0.284 41.675 42.059 -0.166 0.000 1.033 589 L HN 0.155 nan 8.230 nan 0.000 0.450 590 E N 0.978 121.243 120.200 0.108 0.000 2.371 590 E HA 0.391 4.741 4.350 -0.000 0.000 0.257 590 E C 0.754 177.452 176.600 0.164 0.000 1.134 590 E CA 0.605 57.085 56.400 0.134 0.000 0.919 590 E CB 0.674 30.438 29.700 0.106 0.000 1.025 590 E HN 0.188 nan 8.360 nan 0.000 0.438 591 G N 0.432 109.304 108.800 0.120 0.000 2.697 591 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.240 591 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.240 591 G C 0.437 175.399 174.900 0.102 0.000 1.346 591 G CA -0.442 44.717 45.100 0.097 0.000 0.887 591 G HN 0.735 nan 8.290 nan 0.000 0.569 592 G N -0.626 108.216 108.800 0.070 0.000 2.568 592 G HA2 0.376 4.336 3.960 -0.000 0.000 0.231 592 G HA3 0.376 4.336 3.960 -0.000 0.000 0.231 592 G C 0.208 175.155 174.900 0.077 0.000 1.261 592 G CA 1.033 46.160 45.100 0.045 0.000 0.855 592 G HN 1.031 nan 8.290 nan 0.000 0.576 593 D N -0.086 120.322 120.400 0.012 0.000 2.458 593 D HA 0.260 4.899 4.640 -0.000 0.000 0.243 593 D C 0.703 177.119 176.300 0.194 0.000 1.146 593 D CA 0.428 54.456 54.000 0.047 0.000 0.877 593 D CB 0.440 41.230 40.800 -0.018 0.000 1.176 593 D HN 0.611 nan 8.370 nan 0.000 0.461 594 N N 1.513 120.409 118.700 0.327 0.000 3.167 594 N HA 0.267 5.007 4.740 -0.000 0.000 0.323 594 N C 0.315 175.560 175.510 -0.441 0.000 1.478 594 N CA -0.912 52.035 53.050 -0.171 0.000 0.753 594 N CB 0.047 38.565 38.487 0.052 0.000 1.721 594 N HN 0.312 nan 8.380 nan 0.000 0.618 595 W N 0.056 120.961 121.300 -0.658 0.000 2.350 595 W HA -0.127 4.533 4.660 -0.000 0.000 0.289 595 W C 1.439 177.637 176.519 -0.536 0.000 1.215 595 W CA 1.324 58.160 57.345 -0.848 0.000 1.236 595 W CB -0.540 27.936 29.460 -1.640 0.000 1.130 595 W HN 0.614 nan 8.180 nan 0.000 0.541 596 H N -2.112 116.945 119.070 -0.022 0.000 2.462 596 H HA -0.074 4.482 4.556 -0.001 0.000 0.292 596 H C 1.940 177.342 175.328 0.123 0.000 1.049 596 H CA 1.141 57.261 56.048 0.120 0.000 1.334 596 H CB -0.299 29.533 29.762 0.117 0.000 1.404 596 H HN 0.230 nan 8.280 nan 0.000 0.544 597 H N -0.072 119.172 119.070 0.289 0.000 2.423 597 H HA -0.040 4.516 4.556 -0.001 0.000 0.297 597 H C 2.436 177.933 175.328 0.281 0.000 1.075 597 H CA 0.999 57.205 56.048 0.262 0.000 1.342 597 H CB -0.255 29.635 29.762 0.214 0.000 1.395 597 H HN 0.416 nan 8.280 nan 0.000 0.530 598 G N 0.501 109.555 108.800 0.423 0.000 2.404 598 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 598 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 598 G C 1.928 177.022 174.900 0.325 0.000 1.174 598 G CA 0.929 46.285 45.100 0.426 0.000 0.780 598 G HN 0.259 nan 8.290 nan 0.000 0.537 599 V N 0.637 120.713 119.914 0.270 0.000 2.407 599 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 599 V C 2.751 178.982 176.094 0.228 0.000 1.055 599 V CA 2.297 64.735 62.300 0.229 0.000 1.049 599 V CB -0.363 31.642 31.823 0.304 0.000 0.662 599 V HN 0.513 nan 8.190 nan 0.000 0.455 600 Q N 0.218 120.200 119.800 0.305 0.000 2.049 600 Q HA -0.232 4.107 4.340 -0.000 0.000 0.198 600 Q C 2.480 178.606 176.000 0.210 0.000 0.971 600 Q CA 1.784 57.772 55.803 0.308 0.000 0.833 600 Q CB -0.100 28.880 28.738 0.402 0.000 0.896 600 Q HN 0.602 nan 8.270 nan 0.000 0.434 601 R N 0.150 120.798 120.500 0.247 0.000 2.096 601 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 601 R C 2.309 178.702 176.300 0.155 0.000 1.127 601 R CA 1.291 57.525 56.100 0.223 0.000 0.968 601 R CB -0.317 30.156 30.300 0.288 0.000 0.861 601 R HN 0.355 nan 8.270 nan 0.000 0.440 602 L N 0.315 121.552 121.223 0.023 0.000 2.027 602 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 602 L C 2.041 178.690 176.870 -0.368 0.000 1.074 602 L CA 1.517 56.107 54.840 -0.417 0.000 0.745 602 L CB -0.435 41.106 42.059 -0.863 0.000 0.898 602 L HN 0.020 nan 8.230 nan 0.000 0.433 603 V N 0.365 120.109 119.914 -0.283 0.000 2.392 603 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 603 V C 2.830 178.659 176.094 -0.442 0.000 1.059 603 V CA 2.229 64.264 62.300 -0.442 0.000 1.051 603 V CB -0.847 30.834 31.823 -0.236 0.000 0.658 603 V HN 0.580 nan 8.190 nan 0.000 0.455 604 R N 0.140 120.475 120.500 -0.274 0.000 2.070 604 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 604 R C 2.095 178.231 176.300 -0.272 0.000 1.137 604 R CA 2.196 58.121 56.100 -0.291 0.000 0.945 604 R CB -0.446 29.717 30.300 -0.228 0.000 0.845 604 R HN 0.481 nan 8.270 nan 0.000 0.430 605 D N 0.685 120.962 120.400 -0.206 0.000 2.116 605 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 605 D C 2.040 178.208 176.300 -0.220 0.000 0.998 605 D CA 1.394 55.296 54.000 -0.162 0.000 0.836 605 D CB -0.286 40.485 40.800 -0.048 0.000 0.951 605 D HN 0.276 nan 8.370 nan 0.000 0.449 606 L N 0.742 121.728 121.223 -0.396 0.000 1.989 606 L HA -0.225 4.114 4.340 -0.000 0.000 0.211 606 L C 2.221 179.015 176.870 -0.127 0.000 1.071 606 L CA 1.115 55.665 54.840 -0.483 0.000 0.749 606 L CB -0.580 40.822 42.059 -1.094 0.000 0.890 606 L HN -0.012 nan 8.230 nan 0.000 0.431 607 N N 0.168 118.746 118.700 -0.203 0.000 2.036 607 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 607 N C 1.909 177.495 175.510 0.127 0.000 1.037 607 N CA 1.500 54.592 53.050 0.070 0.000 0.855 607 N CB -0.504 37.840 38.487 -0.239 0.000 1.033 607 N HN 0.273 nan 8.380 nan 0.000 0.423 608 L N 0.252 121.461 121.223 -0.023 0.000 2.141 608 L HA -0.098 4.241 4.340 -0.000 0.000 0.209 608 L C 2.001 178.923 176.870 0.086 0.000 1.094 608 L CA 1.047 55.875 54.840 -0.021 0.000 0.763 608 L CB -0.570 41.410 42.059 -0.132 0.000 0.908 608 L HN 0.193 nan 8.230 nan 0.000 0.437 609 T N -1.612 113.041 114.554 0.166 0.000 2.896 609 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 609 T C 1.672 176.701 174.700 0.548 0.000 1.050 609 T CA 0.785 63.089 62.100 0.341 0.000 1.140 609 T CB -0.299 68.756 68.868 0.311 0.000 0.877 609 T HN 0.312 nan 8.240 nan 0.000 0.457 610 Y N 3.000 123.569 120.300 0.449 0.000 2.224 610 Y HA -0.010 4.540 4.550 -0.000 0.000 0.289 610 Y C 0.709 176.844 175.900 0.392 0.000 1.146 610 Y CA 0.690 59.078 58.100 0.480 0.000 1.182 610 Y CB -0.198 38.595 38.460 0.555 0.000 0.983 610 Y HN 0.036 nan 8.280 nan 0.000 0.524 611 R N -0.439 120.140 120.500 0.130 0.000 2.404 611 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 611 R C -0.116 176.291 176.300 0.179 0.000 1.025 611 R CA 0.359 56.461 56.100 0.002 0.000 0.991 611 R CB 0.997 31.274 30.300 -0.040 0.000 1.053 611 R HN 0.544 nan 8.270 nan 0.000 0.479 612 H N -0.578 118.504 119.070 0.021 0.000 4.638 612 H HA -0.177 4.378 4.556 -0.001 0.000 0.087 612 H C -0.631 174.591 175.328 -0.175 0.000 0.621 612 H CA 0.874 56.867 56.048 -0.093 0.000 0.953 612 H CB -0.746 28.914 29.762 -0.169 0.000 0.410 612 H HN 0.696 nan 8.280 nan 0.000 0.801 613 H N 2.953 122.119 119.070 0.161 0.000 2.761 613 H HA 0.266 4.822 4.556 -0.000 0.000 0.284 613 H C 0.938 176.197 175.328 -0.115 0.000 1.105 613 H CA 0.110 56.180 56.048 0.037 0.000 1.352 613 H CB 1.258 31.097 29.762 0.129 0.000 1.423 613 H HN 0.431 nan 8.280 nan 0.000 0.464 614 K N 2.414 122.727 120.400 -0.145 0.000 2.097 614 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 614 K C 2.025 178.326 176.600 -0.499 0.000 1.049 614 K CA 0.988 56.979 56.287 -0.493 0.000 0.933 614 K CB 0.108 32.449 32.500 -0.265 0.000 0.717 614 K HN 0.525 nan 8.250 nan 0.000 0.442 615 A N 1.588 124.279 122.820 -0.216 0.000 1.997 615 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 615 A C 2.013 179.479 177.584 -0.197 0.000 1.172 615 A CA 1.637 53.571 52.037 -0.173 0.000 0.645 615 A CB -0.397 18.543 19.000 -0.101 0.000 0.813 615 A HN 0.178 nan 8.150 nan 0.000 0.454 616 M N -0.871 118.622 119.600 -0.178 0.000 2.619 616 M HA 0.018 4.498 4.480 -0.000 0.000 0.251 616 M C 1.213 177.523 176.300 0.017 0.000 1.106 616 M CA 1.663 56.924 55.300 -0.064 0.000 1.086 616 M CB -1.094 31.571 32.600 0.109 0.000 1.465 616 M HN 0.923 nan 8.290 nan 0.000 0.506 617 H N -3.816 115.195 119.070 -0.099 0.000 3.935 617 H HA 0.343 4.899 4.556 -0.000 0.000 0.264 617 H C 1.281 176.551 175.328 -0.097 0.000 1.148 617 H CA -0.182 55.792 56.048 -0.123 0.000 1.177 617 H CB -0.282 29.273 29.762 -0.345 0.000 1.511 617 H HN 0.171 nan 8.280 nan 0.000 0.745 618 E N 0.413 120.469 120.200 -0.238 0.000 2.072 618 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 618 E C -0.078 176.517 176.600 -0.009 0.000 0.982 618 E CA 0.796 57.159 56.400 -0.062 0.000 0.803 618 E CB 0.338 29.961 29.700 -0.129 0.000 0.755 618 E HN 0.185 nan 8.360 nan 0.000 0.453 619 L N 1.581 122.762 121.223 -0.071 0.000 2.999 619 L HA 0.114 4.454 4.340 -0.000 0.000 0.263 619 L C 0.158 176.937 176.870 -0.150 0.000 1.320 619 L CA 0.153 54.966 54.840 -0.045 0.000 0.913 619 L CB 0.776 42.846 42.059 0.018 0.000 1.296 619 L HN -0.105 nan 8.230 nan 0.000 0.546 620 D N 0.161 120.341 120.400 -0.367 0.000 2.144 620 D HA -0.138 4.501 4.640 -0.000 0.000 0.199 620 D C 1.283 177.241 176.300 -0.571 0.000 0.984 620 D CA 1.780 55.383 54.000 -0.661 0.000 0.834 620 D CB 0.147 40.231 40.800 -1.193 0.000 0.955 620 D HN 0.397 nan 8.370 nan 0.000 0.465 621 F N -0.122 119.860 119.950 0.054 0.000 2.647 621 F HA 0.210 4.736 4.527 -0.001 0.000 0.300 621 F C 0.542 176.445 175.800 0.173 0.000 1.106 621 F CA -0.736 57.308 58.000 0.073 0.000 1.313 621 F CB 0.593 39.533 39.000 -0.099 0.000 1.007 621 F HN -0.309 nan 8.300 nan 0.000 0.536 622 D N 0.491 121.032 120.400 0.235 0.000 2.498 622 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 622 D C -2.011 174.264 176.300 -0.042 0.000 1.070 622 D CA -2.599 51.449 54.000 0.078 0.000 0.842 622 D CB 2.461 43.313 40.800 0.086 0.000 1.361 622 D HN -0.242 nan 8.370 nan 0.000 0.484 623 P HA -0.154 nan 4.420 nan 0.000 0.218 623 P C 0.954 178.218 177.300 -0.061 0.000 1.146 623 P CA 0.965 63.807 63.100 -0.429 0.000 0.813 623 P CB -0.012 31.452 31.700 -0.393 0.000 0.778 624 Y N 0.072 120.307 120.300 -0.109 0.000 2.439 624 Y HA 0.091 4.640 4.550 -0.001 0.000 0.292 624 Y C 2.214 178.087 175.900 -0.045 0.000 1.130 624 Y CA 1.364 59.426 58.100 -0.062 0.000 1.254 624 Y CB -0.746 37.682 38.460 -0.053 0.000 1.000 624 Y HN -0.124 nan 8.280 nan 0.000 0.554 625 G N -1.113 107.666 108.800 -0.035 0.000 2.813 625 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 625 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 625 G C -0.312 174.526 174.900 -0.103 0.000 1.150 625 G CA 0.006 45.042 45.100 -0.106 0.000 0.785 625 G HN 0.294 nan 8.290 nan 0.000 0.535 626 F N -0.102 119.693 119.950 -0.258 0.000 2.565 626 F HA 0.671 5.198 4.527 -0.001 0.000 0.313 626 F C -1.084 174.534 175.800 -0.303 0.000 1.091 626 F CA -1.280 56.509 58.000 -0.351 0.000 0.915 626 F CB 2.216 40.931 39.000 -0.473 0.000 1.208 626 F HN -0.034 nan 8.300 nan 0.000 0.453 627 E N 5.266 124.826 120.200 -1.066 0.000 2.343 627 E HA 0.136 4.486 4.350 -0.000 0.000 0.286 627 E C -1.972 174.210 176.600 -0.696 0.000 0.915 627 E CA -0.583 55.415 56.400 -0.671 0.000 0.784 627 E CB 1.006 30.531 29.700 -0.291 0.000 1.251 627 E HN 0.742 nan 8.360 nan 0.000 0.407 628 W N 5.034 126.125 121.300 -0.348 0.000 2.210 628 W HA 0.145 4.805 4.660 -0.000 0.000 0.330 628 W C 1.150 177.628 176.519 -0.068 0.000 1.334 628 W CA -0.282 56.987 57.345 -0.126 0.000 1.227 628 W CB 0.637 30.129 29.460 0.054 0.000 1.178 628 W HN 0.578 nan 8.180 nan 0.000 0.560 629 L N 2.763 124.124 121.223 0.229 0.000 2.349 629 L HA 0.173 4.512 4.340 -0.000 0.000 0.200 629 L C 0.272 177.164 176.870 0.036 0.000 1.064 629 L CA 0.334 55.239 54.840 0.109 0.000 0.821 629 L CB -0.389 41.709 42.059 0.064 0.000 1.027 629 L HN 0.080 nan 8.230 nan 0.000 0.476 630 V N 0.472 120.437 119.914 0.085 0.000 2.385 630 V HA 0.167 4.287 4.120 -0.000 0.000 0.277 630 V C 0.499 176.683 176.094 0.151 0.000 1.012 630 V CA -0.067 62.234 62.300 0.003 0.000 0.832 630 V CB 2.121 33.902 31.823 -0.071 0.000 1.028 630 V HN -0.015 nan 8.190 nan 0.000 0.436 631 V N 3.177 123.107 119.914 0.027 0.000 2.795 631 V HA 0.082 4.202 4.120 -0.000 0.000 0.243 631 V C 1.173 177.193 176.094 -0.125 0.000 1.069 631 V CA 1.635 63.774 62.300 -0.268 0.000 1.089 631 V CB 0.635 32.042 31.823 -0.693 0.000 0.756 631 V HN 1.031 nan 8.190 nan 0.000 0.471 632 D N -0.559 119.803 120.400 -0.064 0.000 3.035 632 D HA 0.156 4.796 4.640 -0.000 0.000 0.290 632 D C -0.249 175.973 176.300 -0.128 0.000 1.360 632 D CA -0.294 53.639 54.000 -0.112 0.000 0.862 632 D CB 0.018 40.773 40.800 -0.075 0.000 1.078 632 D HN 0.225 nan 8.370 nan 0.000 0.487 633 D N 1.208 121.541 120.400 -0.112 0.000 2.500 633 D HA 0.108 4.748 4.640 -0.000 0.000 0.219 633 D C 0.766 176.902 176.300 -0.272 0.000 1.137 633 D CA -0.239 53.725 54.000 -0.061 0.000 0.946 633 D CB 0.812 41.703 40.800 0.153 0.000 1.022 633 D HN 0.135 nan 8.370 nan 0.000 0.518 634 K N 2.257 122.449 120.400 -0.348 0.000 2.099 634 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 634 K C 1.597 178.114 176.600 -0.138 0.000 1.047 634 K CA 0.342 56.395 56.287 -0.390 0.000 0.963 634 K CB 0.209 32.505 32.500 -0.340 0.000 0.759 634 K HN 0.187 nan 8.250 nan 0.000 0.451 635 E N 2.220 122.356 120.200 -0.107 0.000 2.118 635 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 635 E C 1.625 178.229 176.600 0.007 0.000 0.992 635 E CA 1.551 57.915 56.400 -0.059 0.000 0.804 635 E CB 0.026 29.705 29.700 -0.036 0.000 0.741 635 E HN 0.173 nan 8.360 nan 0.000 0.458 636 R N -0.523 120.004 120.500 0.046 0.000 2.362 636 R HA 0.273 4.613 4.340 -0.000 0.000 0.227 636 R C -0.057 176.312 176.300 0.115 0.000 0.905 636 R CA 0.594 56.741 56.100 0.078 0.000 1.067 636 R CB 0.398 30.762 30.300 0.106 0.000 1.078 636 R HN -0.005 nan 8.270 nan 0.000 0.516 637 S N 0.466 116.275 115.700 0.182 0.000 3.559 637 S HA -0.108 4.362 4.470 -0.000 0.000 0.369 637 S C -0.199 174.598 174.600 0.329 0.000 0.987 637 S CA 0.535 58.948 58.200 0.355 0.000 1.187 637 S CB -1.028 62.376 63.200 0.341 0.000 0.914 637 S HN 0.111 nan 8.310 nan 0.000 0.480 638 V N 1.851 121.912 119.914 0.245 0.000 2.398 638 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 638 V C 0.032 176.273 176.094 0.246 0.000 1.026 638 V CA -0.586 61.782 62.300 0.114 0.000 0.868 638 V CB 1.528 33.265 31.823 -0.143 0.000 0.982 638 V HN 0.328 nan 8.190 nan 0.000 0.443 639 L N 6.697 128.086 121.223 0.277 0.000 2.362 639 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 639 L C -0.489 176.625 176.870 0.407 0.000 0.998 639 L CA 0.008 55.132 54.840 0.473 0.000 0.820 639 L CB 1.773 44.239 42.059 0.680 0.000 1.270 639 L HN 0.461 nan 8.230 nan 0.000 0.415 640 I N 3.125 123.909 120.570 0.356 0.000 2.647 640 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 640 I C -0.887 175.349 176.117 0.200 0.000 1.078 640 I CA -0.646 60.677 61.300 0.038 0.000 1.048 640 I CB 1.980 39.781 38.000 -0.332 0.000 1.239 640 I HN 0.527 nan 8.210 nan 0.000 0.421 641 F N 3.403 123.291 119.950 -0.102 0.000 2.789 641 F HA 0.853 5.380 4.527 -0.001 0.000 0.319 641 F C -1.657 173.895 175.800 -0.414 0.000 1.168 641 F CA -1.148 56.625 58.000 -0.378 0.000 0.934 641 F CB 0.968 39.423 39.000 -0.909 0.000 1.375 641 F HN 0.054 nan 8.300 nan 0.000 0.480 642 V N 1.884 121.673 119.914 -0.208 0.000 2.680 642 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 642 V C -0.658 175.325 176.094 -0.186 0.000 1.052 642 V CA -0.798 61.374 62.300 -0.212 0.000 0.908 642 V CB 1.939 33.643 31.823 -0.199 0.000 1.001 642 V HN 0.671 nan 8.190 nan 0.000 0.431 643 R N 3.128 123.539 120.500 -0.148 0.000 2.589 643 R HA 0.673 5.013 4.340 -0.000 0.000 0.293 643 R C -0.541 175.665 176.300 -0.157 0.000 0.963 643 R CA -0.746 55.264 56.100 -0.149 0.000 0.905 643 R CB 1.911 32.125 30.300 -0.143 0.000 1.144 643 R HN 0.715 nan 8.270 nan 0.000 0.459 644 R N 1.017 121.407 120.500 -0.183 0.000 2.686 644 R HA 0.253 4.592 4.340 -0.000 0.000 0.283 644 R C -0.956 175.259 176.300 -0.141 0.000 0.978 644 R CA -0.569 55.417 56.100 -0.191 0.000 0.897 644 R CB 1.295 31.387 30.300 -0.348 0.000 1.192 644 R HN 0.694 nan 8.270 nan 0.000 0.457 645 D N 1.717 122.065 120.400 -0.086 0.000 2.487 645 D HA 0.188 4.828 4.640 -0.000 0.000 0.262 645 D C 0.190 176.527 176.300 0.063 0.000 1.130 645 D CA -0.652 53.322 54.000 -0.044 0.000 1.038 645 D CB 0.793 41.549 40.800 -0.073 0.000 1.142 645 D HN 0.461 nan 8.370 nan 0.000 0.575 646 K N -0.837 119.600 120.400 0.062 0.000 2.160 646 K HA -0.180 4.139 4.320 -0.000 0.000 0.206 646 K C 1.337 177.996 176.600 0.098 0.000 1.047 646 K CA 1.396 57.741 56.287 0.097 0.000 0.930 646 K CB -0.040 32.486 32.500 0.044 0.000 0.720 646 K HN 0.347 nan 8.250 nan 0.000 0.450 647 E N -0.842 119.393 120.200 0.059 0.000 2.481 647 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 647 E C 0.946 177.586 176.600 0.067 0.000 1.047 647 E CA 0.740 57.166 56.400 0.043 0.000 0.867 647 E CB 0.394 30.100 29.700 0.009 0.000 0.858 647 E HN 0.432 nan 8.360 nan 0.000 0.513 648 G N -0.018 108.846 108.800 0.107 0.000 2.213 648 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 648 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 648 G C 0.055 174.966 174.900 0.018 0.000 0.992 648 G CA -0.087 45.075 45.100 0.104 0.000 0.632 648 G HN 0.201 nan 8.290 nan 0.000 0.511 649 N N 2.115 120.816 118.700 0.002 0.000 2.458 649 N HA 0.388 5.128 4.740 -0.000 0.000 0.258 649 N C 0.207 175.707 175.510 -0.017 0.000 1.219 649 N CA 1.076 54.118 53.050 -0.013 0.000 0.902 649 N CB 0.764 39.239 38.487 -0.020 0.000 1.076 649 N HN 0.884 nan 8.380 nan 0.000 0.455 650 E N 0.495 120.715 120.200 0.033 0.000 2.248 650 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 650 E C -0.853 175.850 176.600 0.173 0.000 0.877 650 E CA -0.987 55.446 56.400 0.056 0.000 0.759 650 E CB 1.527 31.253 29.700 0.044 0.000 1.182 650 E HN 0.491 nan 8.360 nan 0.000 0.418 651 I N 0.599 121.207 120.570 0.063 0.000 2.493 651 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 651 I C -1.071 175.021 176.117 -0.043 0.000 0.998 651 I CA -0.985 60.376 61.300 0.101 0.000 1.137 651 I CB 1.250 39.241 38.000 -0.014 0.000 1.310 651 I HN 0.612 nan 8.210 nan 0.000 0.445 652 I N 6.564 127.110 120.570 -0.039 0.000 2.342 652 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 652 I C -0.642 175.333 176.117 -0.237 0.000 1.010 652 I CA -0.834 60.342 61.300 -0.207 0.000 1.308 652 I CB 1.454 39.296 38.000 -0.264 0.000 1.400 652 I HN 0.377 nan 8.210 nan 0.000 0.488 653 V N 6.112 125.727 119.914 -0.499 0.000 2.370 653 V HA 0.685 4.805 4.120 -0.000 0.000 0.283 653 V C 0.146 175.942 176.094 -0.496 0.000 1.023 653 V CA -0.482 61.464 62.300 -0.590 0.000 0.857 653 V CB 1.331 32.406 31.823 -1.248 0.000 0.985 653 V HN 0.830 nan 8.190 nan 0.000 0.443 654 A N 3.626 126.332 122.820 -0.190 0.000 2.357 654 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 654 A C -0.294 177.254 177.584 -0.061 0.000 1.121 654 A CA -0.396 51.536 52.037 -0.174 0.000 0.742 654 A CB 1.477 20.328 19.000 -0.248 0.000 1.181 654 A HN 0.635 nan 8.150 nan 0.000 0.454 655 S N 1.700 117.391 115.700 -0.014 0.000 2.451 655 S HA 0.437 4.906 4.470 -0.000 0.000 0.301 655 S C -0.159 174.252 174.600 -0.315 0.000 1.116 655 S CA -0.650 57.462 58.200 -0.146 0.000 1.093 655 S CB 0.892 64.094 63.200 0.004 0.000 1.017 655 S HN 0.746 nan 8.310 nan 0.000 0.482 656 N N 2.972 121.409 118.700 -0.438 0.000 2.626 656 N HA 0.332 5.072 4.740 -0.000 0.000 0.249 656 N C -1.573 173.705 175.510 -0.387 0.000 1.021 656 N CA -0.354 52.503 53.050 -0.322 0.000 0.886 656 N CB 0.385 38.761 38.487 -0.186 0.000 1.149 656 N HN 0.348 nan 8.380 nan 0.000 0.517 657 F N 2.102 122.081 119.950 0.048 0.000 2.420 657 F HA 0.402 4.928 4.527 -0.001 0.000 0.352 657 F C 0.751 176.568 175.800 0.029 0.000 1.108 657 F CA -0.211 57.815 58.000 0.044 0.000 1.162 657 F CB 1.714 40.761 39.000 0.078 0.000 1.118 657 F HN 0.235 nan 8.300 nan 0.000 0.510 658 T N 2.785 117.437 114.554 0.162 0.000 2.846 658 T HA -0.024 4.326 4.350 -0.000 0.000 0.441 658 T C -2.659 172.092 174.700 0.084 0.000 1.105 658 T CA -1.215 60.940 62.100 0.092 0.000 1.340 658 T CB 0.135 69.048 68.868 0.075 0.000 1.558 658 T HN 0.289 nan 8.240 nan 0.000 0.422 659 P HA 0.248 nan 4.420 nan 0.000 0.258 659 P C -0.149 177.183 177.300 0.053 0.000 1.403 659 P CA 0.102 63.277 63.100 0.124 0.000 0.826 659 P CB 0.161 31.937 31.700 0.127 0.000 1.414 660 V N 2.213 122.141 119.914 0.024 0.000 2.347 660 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 660 V C -2.216 173.848 176.094 -0.048 0.000 1.021 660 V CA -2.282 60.007 62.300 -0.017 0.000 0.847 660 V CB 1.395 33.208 31.823 -0.016 0.000 0.990 660 V HN -0.040 nan 8.190 nan 0.000 0.444 661 P HA 0.205 nan 4.420 nan 0.000 0.266 661 P C -0.520 176.602 177.300 -0.297 0.000 1.215 661 P CA -0.091 62.911 63.100 -0.164 0.000 0.763 661 P CB 0.321 31.907 31.700 -0.189 0.000 0.806 662 R N 3.648 124.036 120.500 -0.186 0.000 2.215 662 R HA 0.323 4.663 4.340 -0.000 0.000 0.337 662 R C 0.053 176.369 176.300 0.026 0.000 1.010 662 R CA -0.529 55.513 56.100 -0.098 0.000 0.871 662 R CB 0.430 30.694 30.300 -0.061 0.000 1.134 662 R HN 0.593 nan 8.270 nan 0.000 0.477 663 H N 1.608 120.748 119.070 0.117 0.000 2.483 663 H HA 0.141 4.696 4.556 -0.000 0.000 0.338 663 H C 0.336 175.756 175.328 0.154 0.000 1.152 663 H CA -0.582 55.538 56.048 0.119 0.000 1.264 663 H CB 0.993 30.804 29.762 0.082 0.000 1.510 663 H HN 0.499 nan 8.280 nan 0.000 0.530 664 D N 0.455 121.023 120.400 0.280 0.000 2.870 664 D HA -0.278 4.362 4.640 -0.000 0.000 0.228 664 D C -0.437 175.991 176.300 0.213 0.000 1.147 664 D CA 0.638 54.755 54.000 0.196 0.000 0.757 664 D CB -1.704 39.183 40.800 0.144 0.000 1.091 664 D HN 0.543 nan 8.370 nan 0.000 0.429 665 Y N 1.357 121.755 120.300 0.164 0.000 2.539 665 Y HA 0.203 4.753 4.550 -0.000 0.000 0.352 665 Y C 0.828 176.884 175.900 0.261 0.000 1.004 665 Y CA -0.360 57.859 58.100 0.197 0.000 1.278 665 Y CB 0.381 38.959 38.460 0.197 0.000 1.136 665 Y HN -0.069 nan 8.280 nan 0.000 0.528 666 R N 7.161 127.610 120.500 -0.085 0.000 2.312 666 R HA 0.458 4.797 4.340 -0.000 0.000 0.311 666 R C -1.604 174.734 176.300 0.063 0.000 1.004 666 R CA -0.411 55.669 56.100 -0.033 0.000 0.902 666 R CB 0.454 30.719 30.300 -0.057 0.000 1.073 666 R HN 0.660 nan 8.270 nan 0.000 0.457 667 F N 0.403 120.362 119.950 0.014 0.000 2.626 667 F HA 0.632 5.159 4.527 -0.001 0.000 0.311 667 F C -0.226 175.605 175.800 0.050 0.000 1.088 667 F CA -1.352 56.687 58.000 0.066 0.000 0.949 667 F CB 0.977 39.950 39.000 -0.044 0.000 1.322 667 F HN 0.512 nan 8.300 nan 0.000 0.461 668 G N 1.833 110.752 108.800 0.198 0.000 2.403 668 G HA2 0.524 4.484 3.960 -0.000 0.000 0.259 668 G HA3 0.524 4.484 3.960 -0.000 0.000 0.259 668 G C -0.780 174.142 174.900 0.037 0.000 1.244 668 G CA -0.612 44.536 45.100 0.079 0.000 0.849 668 G HN 1.023 nan 8.290 nan 0.000 0.532 669 I N -0.806 119.736 120.570 -0.045 0.000 3.067 669 I HA 0.540 4.710 4.170 -0.000 0.000 0.312 669 I C 0.046 176.169 176.117 0.010 0.000 1.073 669 I CA -1.443 59.815 61.300 -0.070 0.000 1.016 669 I CB 2.316 40.167 38.000 -0.248 0.000 1.227 669 I HN 0.245 nan 8.210 nan 0.000 0.456 670 N N 0.726 119.436 118.700 0.017 0.000 2.388 670 N HA 0.086 4.826 4.740 -0.000 0.000 0.176 670 N C -0.422 175.133 175.510 0.075 0.000 1.062 670 N CA 0.619 53.701 53.050 0.054 0.000 0.895 670 N CB 0.296 38.805 38.487 0.036 0.000 1.018 670 N HN 0.618 nan 8.380 nan 0.000 0.456 671 Q N 1.266 121.141 119.800 0.125 0.000 2.490 671 Q HA 0.323 4.662 4.340 -0.000 0.000 0.255 671 Q C -2.561 173.535 176.000 0.159 0.000 0.997 671 Q CA -1.713 54.173 55.803 0.139 0.000 0.709 671 Q CB 2.428 31.295 28.738 0.215 0.000 1.255 671 Q HN 0.078 nan 8.270 nan 0.000 0.486 672 P HA 0.104 nan 4.420 nan 0.000 0.267 672 P C 0.341 177.566 177.300 -0.126 0.000 1.201 672 P CA 0.654 63.625 63.100 -0.214 0.000 0.775 672 P CB 0.911 32.187 31.700 -0.706 0.000 0.854 673 G N 0.878 109.546 108.800 -0.220 0.000 2.291 673 G HA2 0.012 3.972 3.960 -0.000 0.000 0.249 673 G HA3 0.012 3.972 3.960 -0.000 0.000 0.249 673 G C -1.574 172.961 174.900 -0.608 0.000 1.340 673 G CA -0.783 44.060 45.100 -0.429 0.000 1.017 673 G HN 0.457 nan 8.290 nan 0.000 0.470 674 K N -0.174 119.942 120.400 -0.473 0.000 2.211 674 K HA 0.505 4.825 4.320 -0.000 0.000 0.275 674 K C -1.321 175.061 176.600 -0.363 0.000 1.024 674 K CA -0.170 55.953 56.287 -0.273 0.000 0.887 674 K CB 1.439 33.876 32.500 -0.106 0.000 1.084 674 K HN 0.404 nan 8.250 nan 0.000 0.463 675 W N 2.234 123.493 121.300 -0.069 0.000 2.666 675 W HA 0.456 5.116 4.660 -0.000 0.000 0.334 675 W C 0.010 176.535 176.519 0.010 0.000 1.051 675 W CA -0.681 56.648 57.345 -0.027 0.000 1.224 675 W CB 1.542 30.987 29.460 -0.024 0.000 1.405 675 W HN 0.302 nan 8.180 nan 0.000 0.513 676 R N 2.095 122.743 120.500 0.247 0.000 2.604 676 R HA 0.246 4.586 4.340 -0.000 0.000 0.281 676 R C -0.927 175.472 176.300 0.165 0.000 1.020 676 R CA -0.705 55.489 56.100 0.157 0.000 0.899 676 R CB 1.801 32.150 30.300 0.081 0.000 1.205 676 R HN 0.644 nan 8.270 nan 0.000 0.450 677 E N 3.939 124.219 120.200 0.133 0.000 2.366 677 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 677 E C 0.957 177.613 176.600 0.095 0.000 1.015 677 E CA 0.203 56.673 56.400 0.117 0.000 0.906 677 E CB 0.636 30.386 29.700 0.083 0.000 0.979 677 E HN 0.534 nan 8.360 nan 0.000 0.443 678 I N 1.416 122.050 120.570 0.107 0.000 4.018 678 I HA 0.326 4.496 4.170 -0.000 0.000 0.337 678 I C -0.096 176.045 176.117 0.041 0.000 1.327 678 I CA -0.097 61.257 61.300 0.091 0.000 1.100 678 I CB 0.544 38.605 38.000 0.101 0.000 1.025 678 I HN 0.247 nan 8.210 nan 0.000 0.396 679 L N 1.323 122.543 121.223 -0.006 0.000 2.641 679 L HA 0.483 4.823 4.340 -0.000 0.000 0.261 679 L C -1.934 174.861 176.870 -0.126 0.000 0.926 679 L CA -0.327 54.413 54.840 -0.166 0.000 0.917 679 L CB 2.068 43.783 42.059 -0.574 0.000 1.361 679 L HN 0.213 nan 8.230 nan 0.000 0.417 680 N N 1.930 120.600 118.700 -0.050 0.000 2.519 680 N HA 0.277 5.017 4.740 -0.000 0.000 0.286 680 N C 0.141 175.701 175.510 0.084 0.000 1.079 680 N CA -0.354 52.700 53.050 0.006 0.000 0.878 680 N CB 2.029 40.531 38.487 0.025 0.000 1.375 680 N HN 0.596 nan 8.380 nan 0.000 0.514 681 T N 1.332 115.888 114.554 0.003 0.000 2.915 681 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 681 T C 0.858 175.642 174.700 0.139 0.000 1.071 681 T CA 1.217 63.312 62.100 -0.009 0.000 1.132 681 T CB -0.180 68.644 68.868 -0.073 0.000 0.878 681 T HN 0.542 nan 8.240 nan 0.000 0.479 682 D N 1.069 121.550 120.400 0.134 0.000 2.324 682 D HA 0.099 4.739 4.640 -0.000 0.000 0.235 682 D C 0.548 176.948 176.300 0.167 0.000 1.095 682 D CA -0.073 54.034 54.000 0.178 0.000 0.871 682 D CB -0.121 40.794 40.800 0.192 0.000 0.906 682 D HN 0.164 nan 8.370 nan 0.000 0.522 683 S N 0.161 115.949 115.700 0.147 0.000 2.552 683 S HA -0.090 4.380 4.470 -0.000 0.000 0.289 683 S C 1.540 176.065 174.600 -0.124 0.000 1.304 683 S CA -0.416 57.731 58.200 -0.088 0.000 1.063 683 S CB 0.374 63.371 63.200 -0.339 0.000 0.848 683 S HN 0.346 nan 8.310 nan 0.000 0.499 684 M N 4.408 123.894 119.600 -0.190 0.000 2.143 684 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 684 M C 1.198 177.381 176.300 -0.196 0.000 1.071 684 M CA 1.933 57.146 55.300 -0.145 0.000 1.088 684 M CB -0.564 31.957 32.600 -0.131 0.000 1.360 684 M HN 0.881 nan 8.290 nan 0.000 0.404 685 H N -0.726 118.092 119.070 -0.419 0.000 2.518 685 H HA -0.136 4.420 4.556 -0.000 0.000 0.292 685 H C 0.703 175.723 175.328 -0.514 0.000 1.068 685 H CA 1.310 57.032 56.048 -0.543 0.000 1.275 685 H CB -0.613 28.744 29.762 -0.675 0.000 1.375 685 H HN 0.581 nan 8.280 nan 0.000 0.563 686 Y N -1.414 118.884 120.300 -0.002 0.000 2.467 686 Y HA 0.186 4.735 4.550 -0.001 0.000 0.250 686 Y C 0.266 176.212 175.900 0.076 0.000 1.155 686 Y CA -0.503 57.619 58.100 0.036 0.000 1.249 686 Y CB -0.205 38.283 38.460 0.047 0.000 1.146 686 Y HN 0.194 nan 8.280 nan 0.000 0.524 687 H N -1.745 117.359 119.070 0.056 0.000 2.976 687 H HA -0.076 4.480 4.556 -0.001 0.000 0.273 687 H C 1.089 176.508 175.328 0.152 0.000 1.259 687 H CA 0.230 56.246 56.048 -0.053 0.000 1.122 687 H CB -1.114 28.390 29.762 -0.430 0.000 1.298 687 H HN 0.509 nan 8.280 nan 0.000 0.379 688 G N -0.662 108.307 108.800 0.281 0.000 2.537 688 G HA2 0.339 4.299 3.960 -0.000 0.000 0.297 688 G HA3 0.339 4.299 3.960 -0.000 0.000 0.297 688 G C 1.116 176.340 174.900 0.540 0.000 1.310 688 G CA -0.076 45.276 45.100 0.421 0.000 1.027 688 G HN 0.337 nan 8.290 nan 0.000 0.505 689 S N -1.114 114.976 115.700 0.649 0.000 2.453 689 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 689 S C 1.293 175.991 174.600 0.162 0.000 1.005 689 S CA 1.453 59.847 58.200 0.323 0.000 0.949 689 S CB -0.536 62.791 63.200 0.213 0.000 0.774 689 S HN 0.881 nan 8.310 nan 0.000 0.510 690 N N -0.074 118.717 118.700 0.152 0.000 2.862 690 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 690 N C -0.154 175.386 175.510 0.049 0.000 1.116 690 N CA 0.304 53.386 53.050 0.053 0.000 0.727 690 N CB -1.615 36.874 38.487 0.003 0.000 1.083 690 N HN 0.651 nan 8.380 nan 0.000 0.555 691 A N 0.099 122.973 122.820 0.090 0.000 2.302 691 A HA 0.819 5.139 4.320 -0.000 0.000 0.285 691 A C 0.972 178.603 177.584 0.078 0.000 1.105 691 A CA 0.752 52.843 52.037 0.090 0.000 0.816 691 A CB 1.412 20.489 19.000 0.127 0.000 1.067 691 A HN 0.622 nan 8.150 nan 0.000 0.489 692 G N 0.349 109.194 108.800 0.074 0.000 2.356 692 G HA2 0.385 4.345 3.960 -0.000 0.000 0.281 692 G HA3 0.385 4.345 3.960 -0.000 0.000 0.281 692 G C -1.563 173.377 174.900 0.067 0.000 1.246 692 G CA -0.908 44.234 45.100 0.070 0.000 0.889 692 G HN 0.753 nan 8.290 nan 0.000 0.486 693 N N 0.020 118.760 118.700 0.067 0.000 2.426 693 N HA 0.488 5.228 4.740 -0.000 0.000 0.275 693 N C 0.565 176.102 175.510 0.044 0.000 1.019 693 N CA 0.295 53.383 53.050 0.063 0.000 0.941 693 N CB 1.821 40.361 38.487 0.088 0.000 1.123 693 N HN 0.783 nan 8.380 nan 0.000 0.486 694 G N 1.235 110.054 108.800 0.031 0.000 3.284 694 G HA2 0.453 4.412 3.960 -0.000 0.000 0.251 694 G HA3 0.453 4.412 3.960 -0.000 0.000 0.251 694 G C 0.713 175.630 174.900 0.028 0.000 0.913 694 G CA 0.300 45.413 45.100 0.020 0.000 1.947 694 G HN 0.857 nan 8.290 nan 0.000 0.635 695 G N -0.087 108.736 108.800 0.038 0.000 2.378 695 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.198 695 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.198 695 G C -0.007 174.933 174.900 0.066 0.000 1.223 695 G CA -0.398 44.728 45.100 0.044 0.000 1.088 695 G HN 0.564 nan 8.290 nan 0.000 0.530 696 T N 0.361 114.956 114.554 0.068 0.000 2.930 696 T HA 0.480 4.830 4.350 -0.000 0.000 0.306 696 T C 0.243 175.010 174.700 0.112 0.000 1.045 696 T CA 0.403 62.557 62.100 0.090 0.000 1.134 696 T CB 1.222 70.137 68.868 0.079 0.000 0.961 696 T HN 1.124 nan 8.240 nan 0.000 0.545 697 V N 3.934 123.936 119.914 0.146 0.000 2.444 697 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 697 V C 0.044 176.254 176.094 0.193 0.000 1.022 697 V CA -0.968 61.427 62.300 0.157 0.000 0.850 697 V CB 1.451 33.359 31.823 0.140 0.000 0.992 697 V HN 0.825 nan 8.190 nan 0.000 0.426 698 H N 2.566 121.696 119.070 0.100 0.000 2.511 698 H HA 0.415 4.970 4.556 -0.000 0.000 0.346 698 H C 0.418 175.812 175.328 0.109 0.000 1.128 698 H CA 0.034 56.145 56.048 0.105 0.000 1.342 698 H CB 1.958 31.758 29.762 0.063 0.000 1.470 698 H HN 0.801 nan 8.280 nan 0.000 0.546 699 S N 3.435 119.148 115.700 0.022 0.000 2.624 699 S HA 0.187 4.657 4.470 -0.000 0.000 0.263 699 S C -0.204 174.511 174.600 0.191 0.000 1.287 699 S CA -0.841 57.408 58.200 0.082 0.000 0.990 699 S CB 1.397 64.626 63.200 0.050 0.000 0.950 699 S HN 0.591 nan 8.310 nan 0.000 0.561 700 D N -0.166 120.320 120.400 0.143 0.000 2.414 700 D HA 0.284 4.924 4.640 -0.000 0.000 0.241 700 D C -0.790 175.609 176.300 0.166 0.000 1.008 700 D CA -0.501 53.584 54.000 0.141 0.000 1.001 700 D CB 1.274 42.111 40.800 0.060 0.000 1.277 700 D HN 0.784 nan 8.370 nan 0.000 0.538 701 E N 1.041 121.283 120.200 0.071 0.000 2.282 701 E HA 0.331 4.681 4.350 -0.000 0.000 0.247 701 E C -0.935 175.600 176.600 -0.108 0.000 1.113 701 E CA -0.202 56.125 56.400 -0.122 0.000 1.095 701 E CB -0.176 29.436 29.700 -0.147 0.000 1.328 701 E HN 0.288 nan 8.360 nan 0.000 0.463 702 I N 2.341 122.862 120.570 -0.082 0.000 2.497 702 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 702 I C 0.060 176.141 176.117 -0.059 0.000 1.060 702 I CA -0.876 60.388 61.300 -0.061 0.000 1.071 702 I CB 1.784 39.763 38.000 -0.035 0.000 1.216 702 I HN 0.301 nan 8.210 nan 0.000 0.442 703 A N 4.397 127.181 122.820 -0.060 0.000 2.584 703 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 703 A C 0.245 177.811 177.584 -0.030 0.000 1.043 703 A CA 0.689 52.700 52.037 -0.042 0.000 0.756 703 A CB 0.216 19.192 19.000 -0.039 0.000 0.963 703 A HN 0.668 nan 8.150 nan 0.000 0.511 704 S N 1.558 117.259 115.700 0.001 0.000 2.562 704 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 704 S C 0.011 174.686 174.600 0.124 0.000 1.160 704 S CA -0.499 57.712 58.200 0.020 0.000 0.933 704 S CB 0.339 63.580 63.200 0.068 0.000 1.100 704 S HN 0.995 nan 8.310 nan 0.000 0.468 705 H N 2.488 121.569 119.070 0.017 0.000 2.781 705 H HA -0.228 4.328 4.556 -0.000 0.000 0.301 705 H C 1.178 176.529 175.328 0.039 0.000 1.124 705 H CA 1.536 57.608 56.048 0.039 0.000 1.154 705 H CB -1.437 28.373 29.762 0.079 0.000 1.355 705 H HN 1.690 nan 8.280 nan 0.000 0.385 706 G N -0.117 108.734 108.800 0.085 0.000 2.132 706 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 706 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 706 G C 0.126 175.064 174.900 0.063 0.000 0.989 706 G CA 0.339 45.477 45.100 0.063 0.000 0.676 706 G HN 0.553 nan 8.290 nan 0.000 0.522 707 R N 0.252 120.792 120.500 0.067 0.000 2.628 707 R HA 0.464 4.803 4.340 -0.000 0.000 0.288 707 R C 0.487 176.804 176.300 0.027 0.000 0.980 707 R CA -0.800 55.335 56.100 0.058 0.000 0.891 707 R CB 1.250 31.598 30.300 0.079 0.000 1.188 707 R HN 0.548 nan 8.270 nan 0.000 0.450 708 Q N 1.910 121.713 119.800 0.004 0.000 2.364 708 Q HA 0.130 4.470 4.340 -0.000 0.000 0.267 708 Q C -1.017 174.962 176.000 -0.034 0.000 0.999 708 Q CA -0.157 55.592 55.803 -0.090 0.000 0.886 708 Q CB 0.496 29.147 28.738 -0.145 0.000 1.243 708 Q HN 0.658 nan 8.270 nan 0.000 0.415 709 H N -0.904 118.165 119.070 -0.001 0.000 4.244 709 H HA -0.101 4.455 4.556 -0.000 0.000 0.306 709 H C -1.172 174.120 175.328 -0.060 0.000 0.739 709 H CA 0.749 56.788 56.048 -0.014 0.000 0.869 709 H CB -0.782 28.984 29.762 0.007 0.000 1.228 709 H HN 1.001 nan 8.280 nan 0.000 0.328 710 S N 1.900 117.608 115.700 0.013 0.000 2.697 710 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 710 S C 0.283 174.738 174.600 -0.242 0.000 1.149 710 S CA -1.029 57.078 58.200 -0.154 0.000 0.850 710 S CB 2.389 65.512 63.200 -0.129 0.000 1.151 710 S HN 0.423 nan 8.310 nan 0.000 0.491 711 L N 0.599 121.510 121.223 -0.521 0.000 2.453 711 L HA 0.369 4.709 4.340 -0.000 0.000 0.190 711 L C 0.541 177.256 176.870 -0.259 0.000 1.093 711 L CA 0.766 55.345 54.840 -0.435 0.000 0.834 711 L CB -0.034 41.637 42.059 -0.646 0.000 1.090 711 L HN 1.085 nan 8.230 nan 0.000 0.489 712 S N 0.137 115.655 115.700 -0.303 0.000 3.179 712 S HA -0.124 4.346 4.470 -0.000 0.000 0.739 712 S C -0.619 174.033 174.600 0.086 0.000 0.754 712 S CA 0.071 58.258 58.200 -0.021 0.000 1.436 712 S CB -1.044 62.153 63.200 -0.005 0.000 1.035 712 S HN 0.240 nan 8.310 nan 0.000 0.743 713 L N 3.126 124.493 121.223 0.240 0.000 2.177 713 L HA 0.743 5.082 4.340 -0.000 0.000 0.255 713 L C 0.485 177.506 176.870 0.252 0.000 1.065 713 L CA -1.210 53.773 54.840 0.237 0.000 0.982 713 L CB 1.796 44.035 42.059 0.300 0.000 1.559 713 L HN 0.555 nan 8.230 nan 0.000 0.492 714 T N 1.750 116.432 114.554 0.214 0.000 2.807 714 T HA 0.614 4.963 4.350 -0.000 0.000 0.279 714 T C -0.683 174.115 174.700 0.164 0.000 0.993 714 T CA -0.327 61.914 62.100 0.236 0.000 0.970 714 T CB 0.966 69.976 68.868 0.235 0.000 0.950 714 T HN 0.197 nan 8.240 nan 0.000 0.441 715 L N 5.864 127.152 121.223 0.109 0.000 2.324 715 L HA 0.386 4.726 4.340 -0.000 0.000 0.274 715 L C -2.325 174.555 176.870 0.017 0.000 1.012 715 L CA -2.234 52.614 54.840 0.014 0.000 0.859 715 L CB 1.252 43.239 42.059 -0.119 0.000 1.224 715 L HN 0.336 nan 8.230 nan 0.000 0.429 716 P HA 0.093 nan 4.420 nan 0.000 0.269 716 P C -2.474 174.873 177.300 0.078 0.000 1.215 716 P CA -1.087 62.065 63.100 0.086 0.000 0.780 716 P CB -0.279 31.487 31.700 0.110 0.000 0.898 717 P HA 0.062 nan 4.420 nan 0.000 0.271 717 P C 0.178 177.610 177.300 0.220 0.000 1.216 717 P CA 0.022 63.225 63.100 0.171 0.000 0.776 717 P CB 0.304 32.134 31.700 0.217 0.000 0.881 718 L N -0.750 120.550 121.223 0.129 0.000 3.965 718 L HA -0.237 4.102 4.340 -0.000 0.000 0.476 718 L C 0.353 177.216 176.870 -0.010 0.000 1.201 718 L CA 0.576 55.456 54.840 0.065 0.000 0.710 718 L CB -1.848 40.271 42.059 0.101 0.000 1.509 718 L HN 0.586 nan 8.230 nan 0.000 0.815 719 A N -0.364 122.414 122.820 -0.070 0.000 2.556 719 A HA 0.892 5.212 4.320 -0.000 0.000 0.294 719 A C -0.227 177.285 177.584 -0.121 0.000 1.091 719 A CA 0.175 52.177 52.037 -0.058 0.000 0.704 719 A CB 2.194 21.208 19.000 0.023 0.000 1.300 719 A HN 0.181 nan 8.150 nan 0.000 0.406 720 T N 0.145 114.674 114.554 -0.042 0.000 2.900 720 T HA 0.724 5.074 4.350 -0.000 0.000 0.295 720 T C -0.749 173.976 174.700 0.042 0.000 1.044 720 T CA -0.358 61.756 62.100 0.023 0.000 0.995 720 T CB 0.641 69.616 68.868 0.178 0.000 1.072 720 T HN 1.465 nan 8.240 nan 0.000 0.473 721 I N 0.025 120.657 120.570 0.105 0.000 2.769 721 I HA 0.803 4.972 4.170 -0.000 0.000 0.298 721 I C -1.742 174.580 176.117 0.341 0.000 1.128 721 I CA -1.172 60.192 61.300 0.107 0.000 1.031 721 I CB 2.042 40.085 38.000 0.073 0.000 1.235 721 I HN 0.542 nan 8.210 nan 0.000 0.423 722 W N 5.458 126.754 121.300 -0.005 0.000 2.587 722 W HA 0.663 5.323 4.660 -0.001 0.000 0.324 722 W C -1.105 175.425 176.519 0.018 0.000 1.040 722 W CA -1.133 56.200 57.345 -0.021 0.000 1.222 722 W CB 1.535 30.987 29.460 -0.013 0.000 1.381 722 W HN 0.208 nan 8.180 nan 0.000 0.483 723 L N 3.631 125.008 121.223 0.257 0.000 2.346 723 L HA 0.577 4.917 4.340 -0.000 0.000 0.276 723 L C -0.230 176.862 176.870 0.370 0.000 1.006 723 L CA -1.060 53.956 54.840 0.294 0.000 0.817 723 L CB 1.297 43.542 42.059 0.310 0.000 1.272 723 L HN 0.154 nan 8.230 nan 0.000 0.421 724 V N 4.333 124.413 119.914 0.277 0.000 2.581 724 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 724 V C 0.180 176.184 176.094 -0.150 0.000 1.041 724 V CA -0.829 61.533 62.300 0.104 0.000 0.907 724 V CB 2.367 34.173 31.823 -0.029 0.000 0.994 724 V HN 0.852 nan 8.190 nan 0.000 0.442 725 R N 5.007 125.088 120.500 -0.699 0.000 2.296 725 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 725 R C 0.211 176.181 176.300 -0.549 0.000 1.067 725 R CA -0.186 55.186 56.100 -1.213 0.000 0.946 725 R CB 0.340 29.714 30.300 -1.542 0.000 0.991 725 R HN 0.794 nan 8.270 nan 0.000 0.448 726 E N 2.088 122.041 120.200 -0.413 0.000 2.436 726 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 726 E C -0.124 176.348 176.600 -0.214 0.000 1.063 726 E CA 0.275 56.544 56.400 -0.218 0.000 0.944 726 E CB 1.078 30.694 29.700 -0.140 0.000 0.950 726 E HN 0.754 nan 8.360 nan 0.000 0.444 727 A N 3.267 126.010 122.820 -0.128 0.000 3.658 727 A HA 0.257 4.577 4.320 -0.000 0.000 0.188 727 A C 0.131 177.673 177.584 -0.069 0.000 1.601 727 A CA -0.214 51.760 52.037 -0.105 0.000 1.765 727 A CB 0.204 19.157 19.000 -0.078 0.000 1.546 727 A HN 0.529 nan 8.150 nan 0.000 0.555 728 E N 0.000 120.172 120.200 -0.046 0.000 2.725 728 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 728 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 728 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 728 E HN 0.000 nan 8.360 nan 0.000 0.440