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 1z9h_1_B DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.874 176.870 0.006 0.000 1.165 100 L CA 0.000 54.844 54.840 0.007 0.000 0.813 100 L CB 0.000 42.074 42.059 0.024 0.000 0.961 101 Q N 3.885 123.682 119.800 -0.005 0.000 2.278 101 Q HA 0.524 4.859 4.340 -0.009 0.000 0.257 101 Q C -1.133 174.870 176.000 0.006 0.000 0.928 101 Q CA -0.848 54.956 55.803 0.002 0.000 0.932 101 Q CB 2.652 31.386 28.738 -0.008 0.000 1.221 101 Q HN 0.313 nan 8.270 nan 0.000 0.434 102 L N 2.653 123.898 121.223 0.036 0.000 2.296 102 L HA 0.431 4.766 4.340 -0.009 0.000 0.286 102 L C -0.171 176.741 176.870 0.069 0.000 1.023 102 L CA -0.042 54.830 54.840 0.054 0.000 0.812 102 L CB 1.705 43.819 42.059 0.092 0.000 1.223 102 L HN 0.533 nan 8.230 nan 0.000 0.421 103 T N 4.433 119.002 114.554 0.026 0.000 2.809 103 T HA 0.515 4.860 4.350 -0.009 0.000 0.284 103 T C -0.597 174.061 174.700 -0.071 0.000 0.992 103 T CA -0.358 61.709 62.100 -0.054 0.000 0.957 103 T CB 1.426 70.217 68.868 -0.127 0.000 0.942 103 T HN 0.302 nan 8.240 nan 0.000 0.439 104 L N 4.622 125.792 121.223 -0.089 0.000 2.276 104 L HA 0.530 4.864 4.340 -0.009 0.000 0.286 104 L C -1.454 175.322 176.870 -0.157 0.000 1.024 104 L CA -0.650 54.157 54.840 -0.054 0.000 0.826 104 L CB 0.129 42.167 42.059 -0.036 0.000 1.211 104 L HN 0.552 nan 8.230 nan 0.000 0.422 105 Y N 4.565 124.884 120.300 0.033 0.000 2.365 105 Y HA 0.554 5.099 4.550 -0.009 0.000 0.340 105 Y C 0.346 176.197 175.900 -0.082 0.000 1.016 105 Y CA -0.146 57.957 58.100 0.005 0.000 1.196 105 Y CB 0.857 39.350 38.460 0.055 0.000 1.167 105 Y HN 0.693 nan 8.280 nan 0.000 0.509 106 Q N 0.287 120.070 119.800 -0.028 0.000 2.707 106 Q HA 0.570 4.904 4.340 -0.009 0.000 0.307 106 Q C -2.160 173.740 176.000 -0.165 0.000 0.934 106 Q CA -1.239 54.492 55.803 -0.121 0.000 0.753 106 Q CB 1.770 30.502 28.738 -0.009 0.000 1.478 106 Q HN 0.415 nan 8.270 nan 0.000 0.458 107 Y N 0.643 120.966 120.300 0.037 0.000 2.388 107 Y HA 0.314 4.859 4.550 -0.007 0.000 0.328 107 Y C 0.826 176.713 175.900 -0.020 0.000 0.963 107 Y CA -1.553 56.543 58.100 -0.006 0.000 1.240 107 Y CB 1.595 40.055 38.460 0.000 0.000 1.118 107 Y HN 0.880 nan 8.280 nan 0.000 0.484 108 K N 1.216 121.680 120.400 0.106 0.000 2.052 108 K HA -0.217 4.098 4.320 -0.009 0.000 0.215 108 K C 1.435 178.028 176.600 -0.012 0.000 1.053 108 K CA 2.537 58.844 56.287 0.034 0.000 0.934 108 K CB -0.171 32.331 32.500 0.003 0.000 0.717 108 K HN 0.689 nan 8.250 nan 0.000 0.450 109 T N -1.690 112.808 114.554 -0.094 0.000 3.252 109 T HA 0.078 4.423 4.350 -0.009 0.000 0.250 109 T C 0.743 175.386 174.700 -0.094 0.000 1.123 109 T CA -0.036 61.959 62.100 -0.175 0.000 1.006 109 T CB -1.125 67.468 68.868 -0.459 0.000 0.992 109 T HN 0.329 nan 8.240 nan 0.000 0.547 110 C N 3.527 122.819 119.300 -0.013 0.000 2.388 110 C HA 0.493 4.947 4.460 -0.009 0.000 0.362 110 C C -0.841 174.083 174.990 -0.111 0.000 1.266 110 C CA -2.268 56.738 59.018 -0.020 0.000 2.028 110 C CB 1.362 29.208 27.740 0.176 0.000 2.440 110 C HN 0.251 nan 8.230 nan 0.000 0.547 111 P HA -0.090 nan 4.420 nan 0.000 0.222 111 P C 1.205 178.328 177.300 -0.296 0.000 1.147 111 P CA 1.668 64.551 63.100 -0.362 0.000 0.790 111 P CB -0.072 31.311 31.700 -0.529 0.000 0.780 112 F N -0.275 119.696 119.950 0.036 0.000 2.206 112 F HA -0.096 4.426 4.527 -0.009 0.000 0.298 112 F C 2.556 178.370 175.800 0.024 0.000 1.090 112 F CA 0.565 58.585 58.000 0.033 0.000 1.323 112 F CB -1.079 37.950 39.000 0.048 0.000 1.028 112 F HN -0.028 nan 8.300 nan 0.000 0.492 113 C N -1.260 118.140 119.300 0.168 0.000 2.492 113 C HA -0.075 4.380 4.460 -0.009 0.000 0.279 113 C C 3.053 178.083 174.990 0.068 0.000 1.335 113 C CA 0.938 60.015 59.018 0.099 0.000 1.734 113 C CB -0.894 26.895 27.740 0.082 0.000 2.027 113 C HN 0.519 nan 8.230 nan 0.000 0.496 114 S N 0.756 116.482 115.700 0.045 0.000 2.382 114 S HA -0.180 4.285 4.470 -0.009 0.000 0.228 114 S C 1.918 176.559 174.600 0.068 0.000 1.027 114 S CA 1.464 59.686 58.200 0.036 0.000 0.991 114 S CB -0.266 62.922 63.200 -0.019 0.000 0.823 114 S HN 0.634 nan 8.310 nan 0.000 0.469 115 K N 0.221 120.665 120.400 0.073 0.000 2.032 115 K HA -0.060 4.255 4.320 -0.009 0.000 0.209 115 K C 2.014 178.697 176.600 0.138 0.000 1.048 115 K CA 1.711 58.066 56.287 0.112 0.000 0.927 115 K CB -0.358 32.215 32.500 0.122 0.000 0.712 115 K HN 0.300 nan 8.250 nan 0.000 0.441 116 V N 0.971 120.945 119.914 0.100 0.000 2.515 116 V HA -0.185 3.930 4.120 -0.009 0.000 0.250 116 V C 2.215 178.362 176.094 0.088 0.000 1.058 116 V CA 1.464 63.816 62.300 0.087 0.000 1.064 116 V CB -0.465 31.362 31.823 0.006 0.000 0.675 116 V HN 0.266 nan 8.190 nan 0.000 0.461 117 R N 0.100 120.634 120.500 0.055 0.000 2.075 117 R HA -0.070 4.264 4.340 -0.009 0.000 0.232 117 R C 2.490 178.881 176.300 0.152 0.000 1.126 117 R CA 1.391 57.523 56.100 0.054 0.000 0.963 117 R CB -0.554 29.816 30.300 0.117 0.000 0.858 117 R HN 0.516 nan 8.270 nan 0.000 0.435 118 A N 0.618 123.560 122.820 0.203 0.000 1.940 118 A HA -0.225 4.090 4.320 -0.009 0.000 0.219 118 A C 1.919 179.663 177.584 0.266 0.000 1.176 118 A CA 1.372 53.565 52.037 0.259 0.000 0.631 118 A CB -0.621 18.576 19.000 0.328 0.000 0.814 118 A HN 0.457 nan 8.150 nan 0.000 0.446 119 F N 0.209 120.249 119.950 0.150 0.000 2.098 119 F HA -0.034 4.488 4.527 -0.009 0.000 0.294 119 F C 1.901 177.886 175.800 0.308 0.000 1.107 119 F CA 1.555 59.697 58.000 0.236 0.000 1.234 119 F CB -0.244 38.833 39.000 0.129 0.000 1.002 119 F HN 0.124 nan 8.300 nan 0.000 0.472 120 L N 0.416 121.596 121.223 -0.071 0.000 2.012 120 L HA -0.249 4.086 4.340 -0.009 0.000 0.210 120 L C 2.199 179.066 176.870 -0.005 0.000 1.073 120 L CA 1.595 56.315 54.840 -0.199 0.000 0.748 120 L CB -0.906 40.960 42.059 -0.322 0.000 0.891 120 L HN 0.154 nan 8.230 nan 0.000 0.431 121 D N -0.242 120.229 120.400 0.118 0.000 2.104 121 D HA -0.246 4.389 4.640 -0.009 0.000 0.194 121 D C 1.918 178.223 176.300 0.009 0.000 0.994 121 D CA 1.341 55.415 54.000 0.123 0.000 0.830 121 D CB -0.379 40.512 40.800 0.151 0.000 0.959 121 D HN 0.245 nan 8.370 nan 0.000 0.452 122 F N 0.933 120.801 119.950 -0.137 0.000 2.202 122 F HA -0.187 4.335 4.527 -0.009 0.000 0.301 122 F C 1.954 177.512 175.800 -0.404 0.000 1.082 122 F CA 1.442 59.273 58.000 -0.283 0.000 1.313 122 F CB 0.043 38.838 39.000 -0.343 0.000 1.024 122 F HN 0.119 nan 8.300 nan 0.000 0.495 123 H N 0.159 119.022 119.070 -0.344 0.000 2.524 123 H HA 0.385 4.936 4.556 -0.009 0.000 0.280 123 H C 1.468 176.624 175.328 -0.287 0.000 1.018 123 H CA 0.500 56.308 56.048 -0.399 0.000 1.165 123 H CB -0.310 29.197 29.762 -0.424 0.000 1.411 123 H HN 0.268 nan 8.280 nan 0.000 0.569 124 A N 1.231 123.950 122.820 -0.168 0.000 2.704 124 A HA -0.222 4.093 4.320 -0.009 0.000 0.299 124 A C 0.318 177.885 177.584 -0.028 0.000 1.507 124 A CA 0.307 52.285 52.037 -0.097 0.000 0.776 124 A CB -2.514 16.403 19.000 -0.139 0.000 1.027 124 A HN 0.392 nan 8.150 nan 0.000 0.475 125 L N 0.860 122.095 121.223 0.019 0.000 2.326 125 L HA 0.433 4.768 4.340 -0.009 0.000 0.278 125 L C -1.626 175.345 176.870 0.169 0.000 1.092 125 L CA -1.911 52.969 54.840 0.066 0.000 0.810 125 L CB 1.048 43.126 42.059 0.033 0.000 1.153 125 L HN 0.262 nan 8.230 nan 0.000 0.439 126 P HA 0.277 nan 4.420 nan 0.000 0.286 126 P C -1.655 175.730 177.300 0.142 0.000 1.269 126 P CA -0.113 63.015 63.100 0.046 0.000 0.787 126 P CB 0.777 32.472 31.700 -0.007 0.000 0.920 127 Y N -0.881 119.401 120.300 -0.030 0.000 2.638 127 Y HA 0.562 5.107 4.550 -0.009 0.000 0.335 127 Y C -1.009 174.862 175.900 -0.048 0.000 1.155 127 Y CA -1.253 56.825 58.100 -0.035 0.000 1.046 127 Y CB 1.095 39.541 38.460 -0.023 0.000 1.303 127 Y HN 0.231 nan 8.280 nan 0.000 0.460 128 Q N 1.687 121.520 119.800 0.055 0.000 2.306 128 Q HA 0.655 4.990 4.340 -0.009 0.000 0.265 128 Q C -1.205 174.813 176.000 0.030 0.000 1.022 128 Q CA -1.384 54.390 55.803 -0.049 0.000 0.853 128 Q CB 3.276 31.971 28.738 -0.071 0.000 1.327 128 Q HN 0.797 nan 8.270 nan 0.000 0.449 129 V N -0.681 119.221 119.914 -0.020 0.000 2.487 129 V HA 0.689 4.804 4.120 -0.009 0.000 0.298 129 V C -0.549 175.480 176.094 -0.108 0.000 1.028 129 V CA -0.798 61.490 62.300 -0.020 0.000 0.860 129 V CB 1.460 33.332 31.823 0.080 0.000 0.991 129 V HN 0.526 nan 8.190 nan 0.000 0.427 130 V N 3.069 122.852 119.914 -0.219 0.000 2.347 130 V HA 0.692 4.807 4.120 -0.009 0.000 0.280 130 V C -0.147 175.906 176.094 -0.069 0.000 1.021 130 V CA -0.259 61.939 62.300 -0.169 0.000 0.847 130 V CB 1.253 32.910 31.823 -0.277 0.000 0.990 130 V HN 1.135 nan 8.190 nan 0.000 0.444 131 E N 4.776 124.969 120.200 -0.012 0.000 2.290 131 E HA 0.406 4.751 4.350 -0.009 0.000 0.277 131 E C -0.508 176.118 176.600 0.044 0.000 1.035 131 E CA -0.032 56.381 56.400 0.020 0.000 0.873 131 E CB 1.321 31.036 29.700 0.025 0.000 1.029 131 E HN 0.756 nan 8.360 nan 0.000 0.419 132 V N 5.143 125.090 119.914 0.055 0.000 2.607 132 V HA 0.155 4.270 4.120 -0.009 0.000 0.289 132 V C 0.507 176.671 176.094 0.116 0.000 1.053 132 V CA -0.852 61.496 62.300 0.081 0.000 0.996 132 V CB 1.378 33.180 31.823 -0.035 0.000 0.995 132 V HN 0.680 nan 8.190 nan 0.000 0.476 133 N N 6.511 125.229 118.700 0.030 0.000 2.402 133 N HA 0.177 4.912 4.740 -0.009 0.000 0.252 133 N C -1.441 174.010 175.510 -0.097 0.000 1.118 133 N CA -1.832 51.139 53.050 -0.132 0.000 0.945 133 N CB 1.725 40.153 38.487 -0.098 0.000 1.147 133 N HN 0.334 nan 8.380 nan 0.000 0.495 134 P HA -0.141 nan 4.420 nan 0.000 0.220 134 P C 1.221 178.447 177.300 -0.123 0.000 1.144 134 P CA 0.847 63.785 63.100 -0.270 0.000 0.800 134 P CB 0.538 31.914 31.700 -0.540 0.000 0.772 135 V N -0.890 118.952 119.914 -0.120 0.000 2.426 135 V HA -0.065 4.050 4.120 -0.009 0.000 0.242 135 V C 2.521 178.616 176.094 0.002 0.000 1.036 135 V CA 1.384 63.680 62.300 -0.006 0.000 1.044 135 V CB -0.766 31.091 31.823 0.057 0.000 0.688 135 V HN 0.003 nan 8.190 nan 0.000 0.462 136 L N -1.398 119.820 121.223 -0.009 0.000 2.537 136 L HA 0.292 4.627 4.340 -0.009 0.000 0.224 136 L C 1.178 178.053 176.870 0.009 0.000 1.065 136 L CA 0.041 54.884 54.840 0.006 0.000 0.860 136 L CB -0.098 41.968 42.059 0.010 0.000 1.086 136 L HN 0.166 nan 8.230 nan 0.000 0.482 137 R N -0.035 120.475 120.500 0.016 0.000 3.627 137 R HA -0.260 4.075 4.340 -0.009 0.000 0.281 137 R C 1.376 177.684 176.300 0.013 0.000 1.140 137 R CA 0.360 56.479 56.100 0.031 0.000 0.761 137 R CB -2.151 28.168 30.300 0.032 0.000 1.181 137 R HN 0.464 nan 8.270 nan 0.000 0.472 138 A N 1.571 124.405 122.820 0.024 0.000 1.972 138 A HA -0.203 4.112 4.320 -0.009 0.000 0.219 138 A C 2.025 179.648 177.584 0.065 0.000 1.169 138 A CA 1.588 53.645 52.037 0.033 0.000 0.635 138 A CB -0.210 18.813 19.000 0.037 0.000 0.810 138 A HN 0.550 nan 8.150 nan 0.000 0.446 139 E N -0.571 119.685 120.200 0.092 0.000 2.472 139 E HA -0.078 4.267 4.350 -0.009 0.000 0.200 139 E C 0.855 177.580 176.600 0.207 0.000 1.046 139 E CA 0.517 57.027 56.400 0.182 0.000 0.871 139 E CB -0.163 29.662 29.700 0.209 0.000 0.806 139 E HN 0.495 nan 8.360 nan 0.000 0.533 140 I N 0.720 121.298 120.570 0.014 0.000 4.025 140 I HA 0.108 4.273 4.170 -0.009 0.000 0.336 140 I C -0.042 175.815 176.117 -0.434 0.000 1.390 140 I CA -0.272 60.856 61.300 -0.286 0.000 1.099 140 I CB 0.205 38.045 38.000 -0.266 0.000 1.049 140 I HN -0.208 nan 8.210 nan 0.000 0.394 141 K N 1.296 121.610 120.400 -0.144 0.000 2.307 141 K HA 0.182 4.497 4.320 -0.009 0.000 0.240 141 K C 0.438 177.031 176.600 -0.012 0.000 1.214 141 K CA -0.020 56.195 56.287 -0.121 0.000 1.149 141 K CB -0.688 31.793 32.500 -0.033 0.000 1.668 141 K HN 0.300 nan 8.250 nan 0.000 0.314 142 F N -2.792 117.104 119.950 -0.091 0.000 2.953 142 F HA 0.288 4.810 4.527 -0.009 0.000 0.382 142 F C 0.309 176.062 175.800 -0.079 0.000 0.965 142 F CA -0.876 57.076 58.000 -0.080 0.000 1.081 142 F CB 0.248 39.184 39.000 -0.105 0.000 1.132 142 F HN 0.011 nan 8.300 nan 0.000 0.567 143 S N 0.928 116.169 115.700 -0.765 0.000 2.509 143 S HA 0.456 4.921 4.470 -0.009 0.000 0.297 143 S C 0.894 175.347 174.600 -0.245 0.000 1.118 143 S CA 0.171 58.055 58.200 -0.527 0.000 1.074 143 S CB 1.621 64.282 63.200 -0.898 0.000 1.038 143 S HN 0.336 nan 8.310 nan 0.000 0.498 144 S N 3.087 118.736 115.700 -0.084 0.000 2.470 144 S HA 0.029 4.493 4.470 -0.009 0.000 0.225 144 S C 0.413 175.010 174.600 -0.005 0.000 1.006 144 S CA -0.016 58.162 58.200 -0.036 0.000 0.934 144 S CB -0.614 62.591 63.200 0.009 0.000 0.778 144 S HN 0.806 nan 8.310 nan 0.000 0.517 145 Y N 3.442 123.668 120.300 -0.125 0.000 2.480 145 Y HA 0.293 4.839 4.550 -0.008 0.000 0.341 145 Y C 0.840 176.652 175.900 -0.146 0.000 1.031 145 Y CA -0.783 57.263 58.100 -0.090 0.000 1.295 145 Y CB 0.448 38.872 38.460 -0.061 0.000 1.162 145 Y HN -0.078 nan 8.280 nan 0.000 0.523 146 R N 5.590 125.793 120.500 -0.495 0.000 2.568 146 R HA 0.188 4.523 4.340 -0.009 0.000 0.288 146 R C -0.630 175.392 176.300 -0.464 0.000 1.077 146 R CA 0.032 55.892 56.100 -0.399 0.000 1.102 146 R CB -0.025 30.130 30.300 -0.242 0.000 1.278 146 R HN 0.638 nan 8.270 nan 0.000 0.560 147 K N 0.424 120.360 120.400 -0.773 0.000 2.395 147 K HA 0.452 4.767 4.320 -0.009 0.000 0.247 147 K C -0.704 175.766 176.600 -0.217 0.000 0.973 147 K CA -0.804 55.198 56.287 -0.474 0.000 0.828 147 K CB 3.058 35.222 32.500 -0.560 0.000 1.272 147 K HN -0.096 nan 8.250 nan 0.000 0.439 148 V N -0.321 119.528 119.914 -0.109 0.000 2.864 148 V HA 0.635 4.750 4.120 -0.009 0.000 0.314 148 V C -2.611 173.485 176.094 0.002 0.000 1.073 148 V CA -2.198 60.030 62.300 -0.120 0.000 0.956 148 V CB 1.738 33.270 31.823 -0.486 0.000 1.023 148 V HN 0.640 nan 8.190 nan 0.000 0.435 149 P HA 0.447 nan 4.420 nan 0.000 0.272 149 P C -0.868 176.472 177.300 0.066 0.000 1.230 149 P CA -0.089 63.026 63.100 0.025 0.000 0.788 149 P CB 1.003 32.725 31.700 0.036 0.000 0.949 150 I N 1.224 121.858 120.570 0.108 0.000 2.619 150 I HA 0.395 4.559 4.170 -0.009 0.000 0.292 150 I C -0.464 175.779 176.117 0.210 0.000 1.100 150 I CA -0.957 60.415 61.300 0.120 0.000 1.043 150 I CB 2.419 40.480 38.000 0.101 0.000 1.239 150 I HN 0.221 nan 8.210 nan 0.000 0.420 151 L N 7.661 128.952 121.223 0.113 0.000 2.406 151 L HA 0.632 4.967 4.340 -0.009 0.000 0.272 151 L C -0.973 175.958 176.870 0.101 0.000 0.980 151 L CA -0.623 54.289 54.840 0.121 0.000 0.831 151 L CB 1.814 43.877 42.059 0.005 0.000 1.253 151 L HN 0.452 nan 8.230 nan 0.000 0.406 152 V N 3.492 123.503 119.914 0.163 0.000 2.398 152 V HA 0.915 5.030 4.120 -0.009 0.000 0.286 152 V C -0.072 176.037 176.094 0.025 0.000 1.026 152 V CA 0.062 62.412 62.300 0.085 0.000 0.868 152 V CB 1.310 33.186 31.823 0.088 0.000 0.982 152 V HN 0.900 nan 8.190 nan 0.000 0.443 153 A N 5.917 128.723 122.820 -0.022 0.000 2.260 153 A HA 0.650 4.965 4.320 -0.009 0.000 0.314 153 A C -0.191 177.362 177.584 -0.051 0.000 1.257 153 A CA -0.633 51.373 52.037 -0.052 0.000 0.871 153 A CB 1.110 20.043 19.000 -0.112 0.000 1.166 153 A HN 1.032 nan 8.150 nan 0.000 0.522 154 Q N 2.395 122.171 119.800 -0.039 0.000 2.307 154 Q HA 0.411 4.746 4.340 -0.009 0.000 0.262 154 Q C -1.389 174.592 176.000 -0.032 0.000 0.961 154 Q CA -0.228 55.554 55.803 -0.034 0.000 0.882 154 Q CB 1.068 29.790 28.738 -0.027 0.000 1.264 154 Q HN 0.684 nan 8.270 nan 0.000 0.446 155 E N 3.324 123.508 120.200 -0.028 0.000 2.346 155 E HA 0.436 4.781 4.350 -0.009 0.000 0.239 155 E C 0.302 176.898 176.600 -0.007 0.000 0.943 155 E CA 0.151 56.542 56.400 -0.015 0.000 0.751 155 E CB 1.182 30.873 29.700 -0.016 0.000 1.241 155 E HN 1.005 nan 8.360 nan 0.000 0.423 156 G N 3.133 111.930 108.800 -0.005 0.000 2.601 156 G HA2 -0.445 3.510 3.960 -0.009 0.000 0.306 156 G HA3 -0.445 3.510 3.960 -0.009 0.000 0.306 156 G C 1.094 175.989 174.900 -0.008 0.000 1.172 156 G CA 0.520 45.618 45.100 -0.003 0.000 0.966 156 G HN 0.548 nan 8.290 nan 0.000 0.542 157 E N 0.986 121.182 120.200 -0.006 0.000 2.340 157 E HA 0.272 4.617 4.350 -0.009 0.000 0.194 157 E C 1.382 177.975 176.600 -0.012 0.000 0.996 157 E CA 1.043 57.438 56.400 -0.009 0.000 0.869 157 E CB -0.167 29.529 29.700 -0.005 0.000 0.835 157 E HN 0.404 nan 8.360 nan 0.000 0.493 158 S N 0.698 116.391 115.700 -0.011 0.000 2.632 158 S HA 0.451 4.916 4.470 -0.009 0.000 0.271 158 S C -0.119 174.467 174.600 -0.023 0.000 1.260 158 S CA -0.057 58.134 58.200 -0.015 0.000 1.010 158 S CB 1.029 64.223 63.200 -0.011 0.000 0.965 158 S HN 0.440 nan 8.310 nan 0.000 0.534 159 S N 2.109 117.793 115.700 -0.026 0.000 2.537 159 S HA 0.629 5.094 4.470 -0.009 0.000 0.271 159 S C -2.170 172.412 174.600 -0.030 0.000 1.148 159 S CA -0.997 57.184 58.200 -0.032 0.000 0.868 159 S CB 1.496 64.676 63.200 -0.033 0.000 1.115 159 S HN 0.485 nan 8.310 nan 0.000 0.461 160 Q N 1.547 121.325 119.800 -0.037 0.000 2.372 160 Q HA 0.451 4.786 4.340 -0.009 0.000 0.273 160 Q C -1.402 174.585 176.000 -0.022 0.000 1.078 160 Q CA -0.500 55.282 55.803 -0.035 0.000 0.806 160 Q CB 2.054 30.756 28.738 -0.059 0.000 1.332 160 Q HN 0.881 nan 8.270 nan 0.000 0.435 161 Q N 2.441 122.235 119.800 -0.010 0.000 2.347 161 Q HA 0.502 4.837 4.340 -0.009 0.000 0.262 161 Q C -1.155 174.806 176.000 -0.066 0.000 0.980 161 Q CA -0.339 55.467 55.803 0.006 0.000 0.867 161 Q CB 0.788 29.563 28.738 0.062 0.000 1.242 161 Q HN 0.556 nan 8.270 nan 0.000 0.453 162 L N 4.381 125.545 121.223 -0.098 0.000 2.265 162 L HA 0.338 4.673 4.340 -0.009 0.000 0.289 162 L C 0.476 177.174 176.870 -0.287 0.000 1.033 162 L CA -0.707 54.016 54.840 -0.195 0.000 0.814 162 L CB 0.949 42.898 42.059 -0.184 0.000 1.203 162 L HN 0.713 nan 8.230 nan 0.000 0.423 163 N N 0.850 119.246 118.700 -0.506 0.000 2.245 163 N HA -0.053 4.682 4.740 -0.009 0.000 0.185 163 N C 0.410 175.431 175.510 -0.815 0.000 1.036 163 N CA 0.674 53.226 53.050 -0.830 0.000 0.857 163 N CB 0.288 37.872 38.487 -1.505 0.000 1.015 163 N HN 0.621 nan 8.380 nan 0.000 0.436 164 D N 0.763 120.509 120.400 -1.090 0.000 2.350 164 D HA -0.010 4.624 4.640 -0.009 0.000 0.249 164 D C 1.136 177.174 176.300 -0.437 0.000 1.119 164 D CA 0.038 53.585 54.000 -0.755 0.000 0.886 164 D CB 1.363 41.522 40.800 -1.068 0.000 1.195 164 D HN 0.103 nan 8.370 nan 0.000 0.437 165 S N 2.487 118.043 115.700 -0.242 0.000 2.402 165 S HA -0.174 4.291 4.470 -0.009 0.000 0.233 165 S C 1.676 176.185 174.600 -0.152 0.000 1.030 165 S CA 1.668 59.794 58.200 -0.124 0.000 1.003 165 S CB 0.069 63.292 63.200 0.038 0.000 0.813 165 S HN 0.411 nan 8.310 nan 0.000 0.477 166 S N 0.057 115.643 115.700 -0.190 0.000 2.458 166 S HA 0.160 4.625 4.470 -0.009 0.000 0.223 166 S C 1.766 176.157 174.600 -0.349 0.000 1.019 166 S CA 0.746 58.835 58.200 -0.184 0.000 0.937 166 S CB -0.063 63.027 63.200 -0.183 0.000 0.788 166 S HN 0.435 nan 8.310 nan 0.000 0.511 167 V N 2.069 121.706 119.914 -0.462 0.000 2.379 167 V HA -0.079 4.036 4.120 -0.009 0.000 0.245 167 V C 1.998 177.759 176.094 -0.555 0.000 1.044 167 V CA 1.265 63.202 62.300 -0.605 0.000 1.036 167 V CB -0.553 30.876 31.823 -0.658 0.000 0.664 167 V HN 0.431 nan 8.190 nan 0.000 0.453 168 I N -0.142 120.168 120.570 -0.433 0.000 2.163 168 I HA -0.294 3.870 4.170 -0.009 0.000 0.243 168 I C 2.289 178.165 176.117 -0.402 0.000 1.085 168 I CA 1.980 63.075 61.300 -0.341 0.000 1.347 168 I CB -0.328 37.525 38.000 -0.245 0.000 1.044 168 I HN 0.228 nan 8.210 nan 0.000 0.408 169 I N -0.118 120.152 120.570 -0.500 0.000 2.226 169 I HA -0.269 3.896 4.170 -0.009 0.000 0.245 169 I C 2.595 178.294 176.117 -0.696 0.000 1.100 169 I CA 1.243 62.022 61.300 -0.869 0.000 1.374 169 I CB -0.286 37.305 38.000 -0.681 0.000 1.057 169 I HN 0.147 nan 8.210 nan 0.000 0.413 170 S N 0.582 115.995 115.700 -0.478 0.000 2.355 170 S HA -0.114 4.351 4.470 -0.009 0.000 0.222 170 S C 2.239 176.660 174.600 -0.298 0.000 1.031 170 S CA 1.295 59.277 58.200 -0.363 0.000 0.993 170 S CB -0.315 62.584 63.200 -0.501 0.000 0.859 170 S HN 0.529 nan 8.310 nan 0.000 0.453 171 A N 1.390 123.959 122.820 -0.419 0.000 1.873 171 A HA 0.011 4.326 4.320 -0.009 0.000 0.215 171 A C 2.010 179.590 177.584 -0.005 0.000 1.186 171 A CA 1.116 53.068 52.037 -0.142 0.000 0.616 171 A CB -0.730 18.158 19.000 -0.186 0.000 0.823 171 A HN 0.368 nan 8.150 nan 0.000 0.442 172 L N -0.260 120.919 121.223 -0.073 0.000 2.131 172 L HA -0.117 4.218 4.340 -0.009 0.000 0.210 172 L C 2.314 179.325 176.870 0.235 0.000 1.092 172 L CA 2.264 57.158 54.840 0.090 0.000 0.759 172 L CB -0.820 41.329 42.059 0.151 0.000 0.903 172 L HN 0.471 nan 8.230 nan 0.000 0.435 173 K N -0.363 120.089 120.400 0.088 0.000 2.007 173 K HA -0.115 4.200 4.320 -0.009 0.000 0.206 173 K C 2.157 178.824 176.600 0.112 0.000 1.047 173 K CA 1.987 58.347 56.287 0.122 0.000 0.937 173 K CB -0.741 31.755 32.500 -0.005 0.000 0.718 173 K HN 0.400 nan 8.250 nan 0.000 0.438 174 T N -1.565 113.059 114.554 0.117 0.000 2.881 174 T HA -0.198 4.147 4.350 -0.009 0.000 0.270 174 T C 1.955 176.746 174.700 0.151 0.000 1.068 174 T CA 1.266 63.448 62.100 0.136 0.000 1.131 174 T CB -0.661 68.332 68.868 0.209 0.000 0.871 174 T HN 0.345 nan 8.240 nan 0.000 0.479 175 Y N 1.710 122.052 120.300 0.070 0.000 2.220 175 Y HA 0.204 4.749 4.550 -0.008 0.000 0.291 175 Y C 2.008 177.935 175.900 0.045 0.000 1.129 175 Y CA 0.867 59.004 58.100 0.061 0.000 1.161 175 Y CB -0.373 38.117 38.460 0.050 0.000 0.997 175 Y HN 0.181 nan 8.280 nan 0.000 0.522 176 L N -0.143 121.073 121.223 -0.011 0.000 2.201 176 L HA -0.136 4.199 4.340 -0.009 0.000 0.212 176 L C 2.342 179.138 176.870 -0.122 0.000 1.105 176 L CA 1.186 55.961 54.840 -0.109 0.000 0.775 176 L CB -0.565 41.509 42.059 0.026 0.000 0.913 176 L HN 0.380 nan 8.230 nan 0.000 0.440 177 V N -4.795 115.079 119.914 -0.067 0.000 2.575 177 V HA -0.003 4.111 4.120 -0.009 0.000 0.242 177 V C 2.354 178.410 176.094 -0.063 0.000 1.045 177 V CA 1.167 63.437 62.300 -0.051 0.000 1.065 177 V CB -0.065 31.745 31.823 -0.022 0.000 0.717 177 V HN 0.392 nan 8.190 nan 0.000 0.467 178 S N 0.422 116.091 115.700 -0.053 0.000 2.486 178 S HA 0.297 4.761 4.470 -0.009 0.000 0.220 178 S C 1.986 176.538 174.600 -0.080 0.000 1.011 178 S CA 1.163 59.344 58.200 -0.032 0.000 0.921 178 S CB 0.029 63.250 63.200 0.034 0.000 0.785 178 S HN 1.875 nan 8.310 nan 0.000 0.517 179 G N 1.197 109.867 108.800 -0.217 0.000 2.196 179 G HA2 -0.388 3.567 3.960 -0.009 0.000 0.268 179 G HA3 -0.388 3.567 3.960 -0.009 0.000 0.268 179 G C -0.023 174.827 174.900 -0.084 0.000 0.975 179 G CA 0.646 45.562 45.100 -0.306 0.000 0.648 179 G HN 0.909 nan 8.290 nan 0.000 0.538 180 Q N 1.466 121.287 119.800 0.035 0.000 2.361 180 Q HA 0.369 4.704 4.340 -0.009 0.000 0.276 180 Q C -1.845 174.292 176.000 0.229 0.000 1.022 180 Q CA -1.193 54.688 55.803 0.130 0.000 0.898 180 Q CB 0.601 29.437 28.738 0.163 0.000 1.246 180 Q HN 0.258 nan 8.270 nan 0.000 0.410 181 P HA -0.149 nan 4.420 nan 0.000 0.261 181 P C 0.235 177.617 177.300 0.137 0.000 1.173 181 P CA 0.112 63.312 63.100 0.166 0.000 0.760 181 P CB 0.528 32.283 31.700 0.091 0.000 0.783 182 L N 4.082 125.348 121.223 0.072 0.000 2.131 182 L HA -0.182 4.152 4.340 -0.009 0.000 0.210 182 L C 2.187 179.030 176.870 -0.045 0.000 1.092 182 L CA 1.858 56.676 54.840 -0.037 0.000 0.759 182 L CB -1.219 40.710 42.059 -0.217 0.000 0.903 182 L HN 0.447 nan 8.230 nan 0.000 0.435 183 E N -1.761 118.416 120.200 -0.038 0.000 2.347 183 E HA -0.172 4.173 4.350 -0.009 0.000 0.196 183 E C 1.599 178.146 176.600 -0.088 0.000 1.008 183 E CA 1.089 57.458 56.400 -0.052 0.000 0.852 183 E CB -0.195 29.486 29.700 -0.032 0.000 0.783 183 E HN 0.590 nan 8.360 nan 0.000 0.505 184 E N 0.905 121.050 120.200 -0.091 0.000 2.099 184 E HA 0.040 4.385 4.350 -0.009 0.000 0.191 184 E C 2.198 178.498 176.600 -0.499 0.000 0.962 184 E CA 0.270 56.554 56.400 -0.192 0.000 0.826 184 E CB 0.040 29.719 29.700 -0.034 0.000 0.788 184 E HN 0.234 nan 8.360 nan 0.000 0.461 185 I N 2.454 122.886 120.570 -0.230 0.000 2.163 185 I HA -0.264 3.901 4.170 -0.009 0.000 0.243 185 I C 2.745 178.770 176.117 -0.153 0.000 1.085 185 I CA 1.242 62.454 61.300 -0.145 0.000 1.347 185 I CB -0.607 37.500 38.000 0.178 0.000 1.044 185 I HN 0.205 nan 8.210 nan 0.000 0.408 186 I N -1.914 118.615 120.570 -0.068 0.000 3.010 186 I HA -0.178 3.987 4.170 -0.009 0.000 0.271 186 I C 2.123 178.217 176.117 -0.038 0.000 1.293 186 I CA 1.271 62.590 61.300 0.032 0.000 1.452 186 I CB -0.674 37.312 38.000 -0.024 0.000 1.082 186 I HN 0.070 nan 8.210 nan 0.000 0.484 187 T N 0.404 114.781 114.554 -0.295 0.000 3.055 187 T HA 0.034 4.379 4.350 -0.009 0.000 0.265 187 T C 1.276 175.845 174.700 -0.217 0.000 1.111 187 T CA 1.054 62.981 62.100 -0.287 0.000 1.118 187 T CB -0.288 68.355 68.868 -0.376 0.000 0.909 187 T HN 0.597 nan 8.240 nan 0.000 0.501 188 Y N -0.918 119.337 120.300 -0.074 0.000 2.490 188 Y HA 0.182 4.727 4.550 -0.008 0.000 0.281 188 Y C -0.109 175.505 175.900 -0.477 0.000 1.174 188 Y CA -0.368 57.556 58.100 -0.292 0.000 1.295 188 Y CB 0.148 38.358 38.460 -0.417 0.000 1.062 188 Y HN 0.199 nan 8.280 nan 0.000 0.522 189 Y N 1.677 122.066 120.300 0.147 0.000 2.837 189 Y HA 0.329 4.874 4.550 -0.008 0.000 0.356 189 Y C -2.516 173.482 175.900 0.163 0.000 1.035 189 Y CA -3.271 54.915 58.100 0.144 0.000 1.165 189 Y CB 0.285 38.799 38.460 0.091 0.000 1.147 189 Y HN -0.099 nan 8.280 nan 0.000 0.628 190 P HA 0.262 nan 4.420 nan 0.000 0.278 190 P C -0.393 176.903 177.300 -0.005 0.000 1.238 190 P CA -0.295 62.866 63.100 0.102 0.000 0.794 190 P CB 1.520 33.240 31.700 0.034 0.000 0.955 191 A N 4.344 127.071 122.820 -0.156 0.000 2.396 191 A HA 0.405 4.720 4.320 -0.009 0.000 0.279 191 A C 0.445 177.834 177.584 -0.326 0.000 1.165 191 A CA -0.383 51.309 52.037 -0.574 0.000 0.824 191 A CB -0.592 18.121 19.000 -0.479 0.000 1.100 191 A HN 0.496 nan 8.150 nan 0.000 0.516 192 M N 4.887 124.290 119.600 -0.329 0.000 2.080 192 M HA 0.213 4.687 4.480 -0.009 0.000 0.350 192 M C 0.409 176.616 176.300 -0.156 0.000 1.143 192 M CA -0.505 54.691 55.300 -0.174 0.000 1.064 192 M CB 0.925 33.457 32.600 -0.113 0.000 1.429 192 M HN 0.714 nan 8.290 nan 0.000 0.418 193 K N 3.162 123.489 120.400 -0.121 0.000 2.237 193 K HA 0.791 5.106 4.320 -0.009 0.000 0.270 193 K C -1.261 175.303 176.600 -0.059 0.000 1.015 193 K CA 0.028 56.261 56.287 -0.089 0.000 0.949 193 K CB 1.305 33.762 32.500 -0.071 0.000 0.976 193 K HN 0.749 nan 8.250 nan 0.000 0.472 194 A N 2.607 125.399 122.820 -0.047 0.000 2.605 194 A HA 0.427 4.742 4.320 -0.009 0.000 0.294 194 A C -1.568 176.001 177.584 -0.025 0.000 1.062 194 A CA -0.818 51.199 52.037 -0.032 0.000 0.682 194 A CB 1.506 20.489 19.000 -0.028 0.000 1.278 194 A HN 0.367 nan 8.150 nan 0.000 0.410 195 V N 2.395 122.297 119.914 -0.019 0.000 2.383 195 V HA 0.236 4.351 4.120 -0.009 0.000 0.275 195 V C 0.850 176.937 176.094 -0.012 0.000 1.036 195 V CA -0.480 61.811 62.300 -0.016 0.000 0.889 195 V CB 1.058 32.873 31.823 -0.014 0.000 0.985 195 V HN 0.954 nan 8.190 nan 0.000 0.459 196 N N 2.685 121.379 118.700 -0.010 0.000 2.267 196 N HA -0.026 4.709 4.740 -0.009 0.000 0.226 196 N C 0.305 175.811 175.510 -0.007 0.000 1.314 196 N CA -0.333 52.713 53.050 -0.006 0.000 0.887 196 N CB 0.613 39.097 38.487 -0.005 0.000 1.120 196 N HN 0.689 nan 8.380 nan 0.000 0.440 197 D N -0.079 120.318 120.400 -0.005 0.000 2.378 197 D HA -0.089 4.546 4.640 -0.009 0.000 0.227 197 D C 0.568 176.864 176.300 -0.007 0.000 1.012 197 D CA 0.779 54.775 54.000 -0.006 0.000 0.905 197 D CB 0.193 40.990 40.800 -0.005 0.000 0.895 197 D HN 0.448 nan 8.370 nan 0.000 0.532 198 Q N -1.033 118.763 119.800 -0.007 0.000 2.217 198 Q HA 0.278 4.613 4.340 -0.009 0.000 0.217 198 Q C 1.317 177.312 176.000 -0.009 0.000 0.844 198 Q CA 0.511 56.309 55.803 -0.008 0.000 0.957 198 Q CB 1.080 29.812 28.738 -0.009 0.000 1.127 198 Q HN 0.219 nan 8.270 nan 0.000 0.503 199 G N 1.965 110.760 108.800 -0.009 0.000 2.176 199 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.232 199 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.232 199 G C 0.076 174.969 174.900 -0.011 0.000 0.986 199 G CA 0.295 45.389 45.100 -0.010 0.000 0.643 199 G HN 0.307 nan 8.290 nan 0.000 0.522 200 K N 1.081 121.475 120.400 -0.010 0.000 2.205 200 K HA 0.456 4.771 4.320 -0.009 0.000 0.279 200 K C -0.058 176.534 176.600 -0.013 0.000 1.027 200 K CA -0.520 55.760 56.287 -0.011 0.000 0.932 200 K CB 0.486 32.981 32.500 -0.009 0.000 1.032 200 K HN 0.151 nan 8.250 nan 0.000 0.466 201 E N 3.707 123.897 120.200 -0.016 0.000 2.003 201 E HA 0.043 4.388 4.350 -0.009 0.000 0.279 201 E C -0.318 176.269 176.600 -0.022 0.000 1.132 201 E CA -0.356 56.032 56.400 -0.021 0.000 0.888 201 E CB 0.936 30.622 29.700 -0.023 0.000 1.056 201 E HN 0.467 nan 8.360 nan 0.000 0.399 202 V N 1.528 121.430 119.914 -0.021 0.000 2.743 202 V HA 0.570 4.685 4.120 -0.009 0.000 0.301 202 V C -0.014 176.056 176.094 -0.041 0.000 1.057 202 V CA -0.319 61.970 62.300 -0.019 0.000 1.006 202 V CB 1.934 33.754 31.823 -0.006 0.000 1.024 202 V HN 0.406 nan 8.190 nan 0.000 0.473 203 T N 3.495 118.022 114.554 -0.046 0.000 2.906 203 T HA 0.509 4.854 4.350 -0.009 0.000 0.302 203 T C -0.786 173.826 174.700 -0.147 0.000 1.002 203 T CA -0.130 61.895 62.100 -0.125 0.000 0.988 203 T CB 1.161 69.953 68.868 -0.127 0.000 0.972 203 T HN 1.058 nan 8.240 nan 0.000 0.447 204 E N 2.097 122.182 120.200 -0.192 0.000 2.235 204 E HA 0.648 4.993 4.350 -0.009 0.000 0.265 204 E C -1.519 174.909 176.600 -0.288 0.000 0.940 204 E CA -0.913 55.424 56.400 -0.105 0.000 0.819 204 E CB 0.770 30.459 29.700 -0.018 0.000 1.206 204 E HN 0.391 nan 8.360 nan 0.000 0.409 205 F N 1.682 121.622 119.950 -0.016 0.000 2.411 205 F HA 0.490 5.012 4.527 -0.009 0.000 0.352 205 F C 1.015 176.825 175.800 0.018 0.000 1.123 205 F CA -0.494 57.501 58.000 -0.009 0.000 1.044 205 F CB 1.833 40.805 39.000 -0.047 0.000 1.135 205 F HN 0.543 nan 8.300 nan 0.000 0.461 206 G N 2.551 111.440 108.800 0.148 0.000 2.491 206 G HA2 0.067 4.022 3.960 -0.009 0.000 0.238 206 G HA3 0.067 4.022 3.960 -0.009 0.000 0.238 206 G C 0.460 175.481 174.900 0.202 0.000 1.277 206 G CA -0.483 44.690 45.100 0.122 0.000 0.851 206 G HN 0.855 nan 8.290 nan 0.000 0.573 207 N N -0.104 118.690 118.700 0.158 0.000 2.678 207 N HA -0.227 4.507 4.740 -0.009 0.000 0.249 207 N C 1.603 177.378 175.510 0.440 0.000 1.119 207 N CA 1.311 54.502 53.050 0.235 0.000 0.718 207 N CB -0.785 37.773 38.487 0.119 0.000 1.060 207 N HN 0.965 nan 8.380 nan 0.000 0.552 208 K N -0.494 120.045 120.400 0.233 0.000 2.281 208 K HA -0.171 4.144 4.320 -0.009 0.000 0.203 208 K C 0.758 177.285 176.600 -0.122 0.000 1.046 208 K CA 1.422 57.700 56.287 -0.015 0.000 0.938 208 K CB -0.271 32.034 32.500 -0.324 0.000 0.737 208 K HN 0.472 nan 8.250 nan 0.000 0.458 209 Y N -0.636 119.836 120.300 0.286 0.000 2.607 209 Y HA 0.211 4.756 4.550 -0.009 0.000 0.266 209 Y C 0.051 176.179 175.900 0.380 0.000 1.178 209 Y CA -1.219 57.037 58.100 0.260 0.000 1.226 209 Y CB 0.380 38.980 38.460 0.233 0.000 1.144 209 Y HN 0.157 nan 8.280 nan 0.000 0.528 210 W N 2.423 123.923 121.300 0.333 0.000 2.471 210 W HA 0.462 5.117 4.660 -0.009 0.000 0.318 210 W C -1.640 175.090 176.519 0.352 0.000 1.034 210 W CA -1.136 56.379 57.345 0.283 0.000 1.224 210 W CB 1.137 30.714 29.460 0.195 0.000 1.335 210 W HN -0.218 nan 8.180 nan 0.000 0.452 211 L N 6.786 127.932 121.223 -0.127 0.000 2.319 211 L HA 0.139 4.474 4.340 -0.009 0.000 0.280 211 L C 0.449 177.274 176.870 -0.075 0.000 1.099 211 L CA -0.405 54.439 54.840 0.007 0.000 0.828 211 L CB 1.042 43.089 42.059 -0.021 0.000 1.150 211 L HN 0.346 nan 8.230 nan 0.000 0.442 212 M N 4.759 124.460 119.600 0.170 0.000 3.011 212 M HA 0.242 4.717 4.480 -0.009 0.000 0.292 212 M C -0.949 175.392 176.300 0.069 0.000 1.440 212 M CA 0.137 55.505 55.300 0.114 0.000 1.552 212 M CB -0.318 32.361 32.600 0.133 0.000 1.187 212 M HN 0.230 nan 8.290 nan 0.000 0.520 213 L N 2.408 123.641 121.223 0.018 0.000 2.341 213 L HA 0.579 4.914 4.340 -0.009 0.000 0.267 213 L C 0.164 177.057 176.870 0.039 0.000 1.009 213 L CA -0.599 54.255 54.840 0.024 0.000 0.819 213 L CB 1.974 44.037 42.059 0.006 0.000 1.323 213 L HN 0.655 nan 8.230 nan 0.000 0.425 214 N N -0.157 118.566 118.700 0.038 0.000 2.458 214 N HA 0.197 4.931 4.740 -0.009 0.000 0.271 214 N C 0.060 175.600 175.510 0.050 0.000 1.210 214 N CA -0.545 52.531 53.050 0.043 0.000 0.978 214 N CB 1.415 39.921 38.487 0.031 0.000 1.206 214 N HN 0.554 nan 8.380 nan 0.000 0.536 215 E N 0.873 121.105 120.200 0.053 0.000 2.068 215 E HA -0.274 4.071 4.350 -0.009 0.000 0.207 215 E C 1.456 178.085 176.600 0.049 0.000 1.032 215 E CA 1.578 58.012 56.400 0.056 0.000 0.839 215 E CB -0.101 29.628 29.700 0.049 0.000 0.758 215 E HN 0.500 nan 8.360 nan 0.000 0.457 216 K N 0.772 121.194 120.400 0.036 0.000 1.988 216 K HA -0.233 4.082 4.320 -0.009 0.000 0.221 216 K C 2.120 178.735 176.600 0.026 0.000 1.053 216 K CA 2.111 58.415 56.287 0.028 0.000 0.959 216 K CB -0.545 31.967 32.500 0.020 0.000 0.728 216 K HN 0.479 nan 8.250 nan 0.000 0.447 217 E N 0.357 120.569 120.200 0.021 0.000 2.153 217 E HA -0.151 4.194 4.350 -0.009 0.000 0.194 217 E C 2.006 178.615 176.600 0.014 0.000 0.988 217 E CA 1.131 57.537 56.400 0.009 0.000 0.811 217 E CB -0.263 29.439 29.700 0.004 0.000 0.746 217 E HN 0.271 nan 8.360 nan 0.000 0.466 218 A N 1.865 124.714 122.820 0.048 0.000 1.902 218 A HA -0.244 4.071 4.320 -0.009 0.000 0.217 218 A C 2.201 179.860 177.584 0.124 0.000 1.181 218 A CA 1.677 53.781 52.037 0.112 0.000 0.623 218 A CB -0.554 18.521 19.000 0.126 0.000 0.818 218 A HN 0.255 nan 8.150 nan 0.000 0.443 219 Q N -0.969 118.882 119.800 0.085 0.000 2.226 219 Q HA -0.217 4.118 4.340 -0.009 0.000 0.204 219 Q C 2.242 178.271 176.000 0.048 0.000 0.975 219 Q CA 1.462 57.311 55.803 0.077 0.000 0.866 219 Q CB -0.147 28.625 28.738 0.056 0.000 0.915 219 Q HN 0.855 nan 8.270 nan 0.000 0.440 220 Q N 0.512 120.324 119.800 0.020 0.000 2.230 220 Q HA -0.106 4.229 4.340 -0.009 0.000 0.202 220 Q C 1.833 177.806 176.000 -0.045 0.000 0.963 220 Q CA 1.487 57.286 55.803 -0.007 0.000 0.866 220 Q CB 0.350 29.081 28.738 -0.012 0.000 0.931 220 Q HN 0.392 nan 8.270 nan 0.000 0.452 221 V N -2.114 117.733 119.914 -0.112 0.000 3.661 221 V HA 0.259 4.374 4.120 -0.009 0.000 0.271 221 V C -0.339 175.510 176.094 -0.408 0.000 1.315 221 V CA -0.259 61.874 62.300 -0.278 0.000 1.072 221 V CB 0.026 31.592 31.823 -0.430 0.000 0.830 221 V HN 0.114 nan 8.190 nan 0.000 0.443 222 Y N -0.324 119.990 120.300 0.024 0.000 2.524 222 Y HA 0.631 5.176 4.550 -0.009 0.000 0.344 222 Y C 1.749 177.669 175.900 0.034 0.000 1.012 222 Y CA -0.071 58.047 58.100 0.028 0.000 1.068 222 Y CB 2.073 40.540 38.460 0.012 0.000 1.249 222 Y HN -0.161 nan 8.280 nan 0.000 0.468 223 S N 0.512 116.358 115.700 0.243 0.000 2.368 223 S HA 0.166 4.631 4.470 -0.009 0.000 0.225 223 S C 0.580 175.252 174.600 0.120 0.000 1.030 223 S CA 1.396 59.681 58.200 0.143 0.000 0.999 223 S CB -0.218 63.056 63.200 0.124 0.000 0.844 223 S HN 1.009 nan 8.310 nan 0.000 0.459 224 G N -0.794 108.083 108.800 0.128 0.000 2.441 224 G HA2 0.322 4.277 3.960 -0.009 0.000 0.294 224 G HA3 0.322 4.277 3.960 -0.009 0.000 0.294 224 G C -0.231 174.703 174.900 0.056 0.000 1.393 224 G CA -0.649 44.503 45.100 0.086 0.000 0.796 224 G HN -0.041 nan 8.290 nan 0.000 0.494 225 K N -0.122 120.305 120.400 0.044 0.000 2.113 225 K HA -0.127 4.188 4.320 -0.009 0.000 0.208 225 K C 1.848 178.456 176.600 0.014 0.000 1.047 225 K CA 1.685 57.991 56.287 0.031 0.000 0.928 225 K CB 0.032 32.564 32.500 0.053 0.000 0.716 225 K HN 0.563 nan 8.250 nan 0.000 0.446 226 E N 0.171 120.387 120.200 0.026 0.000 2.274 226 E HA -0.086 4.259 4.350 -0.009 0.000 0.194 226 E C 1.887 178.504 176.600 0.028 0.000 0.996 226 E CA 0.658 57.077 56.400 0.032 0.000 0.840 226 E CB 0.063 29.785 29.700 0.036 0.000 0.772 226 E HN 0.305 nan 8.360 nan 0.000 0.491 227 A N 1.506 124.337 122.820 0.019 0.000 1.970 227 A HA -0.093 4.222 4.320 -0.009 0.000 0.216 227 A C 2.151 179.682 177.584 -0.089 0.000 1.170 227 A CA 0.895 52.960 52.037 0.046 0.000 0.645 227 A CB -0.264 18.817 19.000 0.135 0.000 0.816 227 A HN 0.054 nan 8.150 nan 0.000 0.447 228 R N 0.028 120.309 120.500 -0.365 0.000 2.073 228 R HA -0.111 4.223 4.340 -0.009 0.000 0.229 228 R C 2.244 178.385 176.300 -0.265 0.000 1.120 228 R CA 2.102 57.689 56.100 -0.855 0.000 0.967 228 R CB -0.444 29.296 30.300 -0.934 0.000 0.862 228 R HN 0.576 nan 8.270 nan 0.000 0.436 229 T N -2.105 112.437 114.554 -0.020 0.000 3.055 229 T HA -0.027 4.318 4.350 -0.009 0.000 0.265 229 T C 1.602 176.372 174.700 0.118 0.000 1.111 229 T CA 0.884 63.061 62.100 0.128 0.000 1.118 229 T CB 0.091 69.038 68.868 0.132 0.000 0.909 229 T HN 0.379 nan 8.240 nan 0.000 0.501 230 E N 1.721 121.991 120.200 0.116 0.000 2.076 230 E HA -0.179 4.166 4.350 -0.009 0.000 0.190 230 E C 2.237 179.043 176.600 0.344 0.000 0.979 230 E CA 1.331 57.863 56.400 0.221 0.000 0.807 230 E CB -0.043 29.781 29.700 0.207 0.000 0.761 230 E HN 0.896 nan 8.360 nan 0.000 0.454 231 E N 0.605 120.968 120.200 0.272 0.000 2.150 231 E HA -0.228 4.117 4.350 -0.009 0.000 0.193 231 E C 2.281 179.045 176.600 0.273 0.000 0.985 231 E CA 1.170 57.770 56.400 0.333 0.000 0.814 231 E CB -0.499 29.390 29.700 0.316 0.000 0.752 231 E HN 0.273 nan 8.360 nan 0.000 0.466 232 M N 1.406 121.129 119.600 0.206 0.000 2.080 232 M HA -0.218 4.257 4.480 -0.009 0.000 0.260 232 M C 2.263 178.581 176.300 0.030 0.000 1.068 232 M CA 2.395 57.802 55.300 0.178 0.000 1.109 232 M CB -0.057 32.711 32.600 0.280 0.000 1.342 232 M HN 0.090 nan 8.290 nan 0.000 0.405 233 K N -0.402 120.023 120.400 0.042 0.000 2.097 233 K HA -0.172 4.143 4.320 -0.009 0.000 0.205 233 K C 1.250 177.734 176.600 -0.193 0.000 1.050 233 K CA 1.992 58.208 56.287 -0.118 0.000 0.938 233 K CB -0.941 31.445 32.500 -0.190 0.000 0.718 233 K HN 0.606 nan 8.250 nan 0.000 0.442 234 W N 0.553 121.907 121.300 0.090 0.000 2.770 234 W HA 0.231 4.885 4.660 -0.009 0.000 0.256 234 W C 2.197 178.814 176.519 0.162 0.000 1.291 234 W CA 0.153 57.612 57.345 0.191 0.000 1.396 234 W CB 0.124 29.753 29.460 0.281 0.000 1.114 234 W HN 0.038 nan 8.180 nan 0.000 0.637 235 R N 0.300 120.899 120.500 0.165 0.000 2.075 235 R HA -0.154 4.181 4.340 -0.009 0.000 0.232 235 R C 2.378 178.516 176.300 -0.269 0.000 1.126 235 R CA 1.432 57.523 56.100 -0.014 0.000 0.963 235 R CB -0.480 29.764 30.300 -0.094 0.000 0.858 235 R HN 0.061 nan 8.270 nan 0.000 0.435 236 Q N -0.647 118.808 119.800 -0.574 0.000 2.119 236 Q HA -0.209 4.126 4.340 -0.009 0.000 0.201 236 Q C 1.728 177.729 176.000 0.000 0.000 0.972 236 Q CA 1.594 57.135 55.803 -0.438 0.000 0.847 236 Q CB -0.203 28.329 28.738 -0.344 0.000 0.903 236 Q HN 0.452 nan 8.270 nan 0.000 0.433 237 W N 1.124 122.354 121.300 -0.117 0.000 2.355 237 W HA -0.182 4.474 4.660 -0.008 0.000 0.309 237 W C 2.234 178.809 176.519 0.094 0.000 1.206 237 W CA 2.633 59.977 57.345 -0.002 0.000 1.284 237 W CB -0.630 28.783 29.460 -0.077 0.000 1.145 237 W HN 0.204 nan 8.180 nan 0.000 0.502 238 A N 1.000 123.954 122.820 0.224 0.000 1.903 238 A HA -0.325 3.990 4.320 -0.009 0.000 0.219 238 A C 1.459 178.942 177.584 -0.168 0.000 1.191 238 A CA 2.735 54.749 52.037 -0.038 0.000 0.638 238 A CB -1.311 17.751 19.000 0.104 0.000 0.823 238 A HN 0.543 nan 8.150 nan 0.000 0.451 239 D N -2.185 118.199 120.400 -0.028 0.000 2.360 239 D HA 0.061 4.696 4.640 -0.009 0.000 0.210 239 D C 0.732 176.965 176.300 -0.113 0.000 1.047 239 D CA 0.593 54.590 54.000 -0.005 0.000 0.854 239 D CB -0.060 40.887 40.800 0.245 0.000 0.936 239 D HN 0.303 nan 8.370 nan 0.000 0.514 240 D N -1.066 119.278 120.400 -0.092 0.000 2.355 240 D HA 0.035 4.670 4.640 -0.009 0.000 0.206 240 D C 0.848 177.103 176.300 -0.076 0.000 1.010 240 D CA 0.342 54.321 54.000 -0.035 0.000 0.875 240 D CB 0.251 41.129 40.800 0.131 0.000 0.966 240 D HN 0.380 nan 8.370 nan 0.000 0.512 241 W N 0.260 121.283 121.300 -0.461 0.000 3.412 241 W HA 0.138 4.794 4.660 -0.008 0.000 0.236 241 W C 1.484 177.649 176.519 -0.591 0.000 1.030 241 W CA -0.161 56.905 57.345 -0.464 0.000 1.850 241 W CB -0.194 28.951 29.460 -0.524 0.000 0.979 241 W HN -0.241 nan 8.180 nan 0.000 0.716 242 L N 1.859 122.479 121.223 -1.005 0.000 2.012 242 L HA -0.232 4.103 4.340 -0.009 0.000 0.210 242 L C 2.624 179.088 176.870 -0.678 0.000 1.073 242 L CA 2.249 56.513 54.840 -0.960 0.000 0.748 242 L CB -0.974 40.581 42.059 -0.840 0.000 0.891 242 L HN 0.009 nan 8.230 nan 0.000 0.431 243 V N -2.620 116.956 119.914 -0.564 0.000 2.469 243 V HA -0.288 3.827 4.120 -0.009 0.000 0.251 243 V C 2.313 178.184 176.094 -0.372 0.000 1.064 243 V CA 1.644 63.685 62.300 -0.432 0.000 1.066 243 V CB -1.151 30.447 31.823 -0.375 0.000 0.667 243 V HN 0.476 nan 8.190 nan 0.000 0.461 244 H N 0.439 119.227 119.070 -0.471 0.000 2.560 244 H HA 0.157 4.708 4.556 -0.009 0.000 0.283 244 H C 1.857 176.849 175.328 -0.560 0.000 1.028 244 H CA 1.445 57.147 56.048 -0.577 0.000 1.221 244 H CB -0.245 29.049 29.762 -0.781 0.000 1.363 244 H HN 0.477 nan 8.280 nan 0.000 0.594 245 L N -0.515 120.421 121.223 -0.479 0.000 2.585 245 L HA 0.017 4.352 4.340 -0.009 0.000 0.226 245 L C 1.593 178.310 176.870 -0.254 0.000 1.113 245 L CA -0.161 54.433 54.840 -0.410 0.000 0.876 245 L CB 0.225 41.978 42.059 -0.511 0.000 1.072 245 L HN 0.097 nan 8.230 nan 0.000 0.468 246 I N -0.104 120.333 120.570 -0.223 0.000 2.094 246 I HA -0.178 3.987 4.170 -0.009 0.000 0.234 246 I C 2.555 178.604 176.117 -0.113 0.000 1.063 246 I CA 1.232 62.436 61.300 -0.159 0.000 1.328 246 I CB -1.227 36.678 38.000 -0.159 0.000 1.058 246 I HN 0.124 nan 8.210 nan 0.000 0.400 247 S N 2.180 117.853 115.700 -0.044 0.000 2.377 247 S HA -0.123 4.342 4.470 -0.009 0.000 0.224 247 S C -0.300 174.371 174.600 0.119 0.000 1.042 247 S CA 2.000 60.269 58.200 0.116 0.000 1.086 247 S CB -1.796 61.527 63.200 0.205 0.000 0.995 247 S HN 0.362 nan 8.310 nan 0.000 0.428 248 P HA -0.120 nan 4.420 nan 0.000 0.218 248 P C 0.821 178.118 177.300 -0.006 0.000 1.146 248 P CA 1.158 64.269 63.100 0.019 0.000 0.820 248 P CB -0.162 31.518 31.700 -0.033 0.000 0.778 249 N N -0.574 118.093 118.700 -0.056 0.000 2.336 249 N HA -0.029 4.705 4.740 -0.009 0.000 0.177 249 N C 1.603 177.064 175.510 -0.081 0.000 1.018 249 N CA 1.162 54.164 53.050 -0.080 0.000 0.878 249 N CB 0.095 38.510 38.487 -0.121 0.000 0.997 249 N HN 0.107 nan 8.380 nan 0.000 0.433 250 V N -2.198 117.626 119.914 -0.150 0.000 3.406 250 V HA 0.113 4.228 4.120 -0.009 0.000 0.263 250 V C 0.549 176.454 176.094 -0.315 0.000 1.172 250 V CA 0.799 62.940 62.300 -0.266 0.000 1.140 250 V CB -0.722 30.851 31.823 -0.417 0.000 0.784 250 V HN 0.081 nan 8.190 nan 0.000 0.467 251 Y N 0.735 121.079 120.300 0.073 0.000 2.682 251 Y HA 0.391 4.936 4.550 -0.008 0.000 0.251 251 Y C 2.117 178.117 175.900 0.168 0.000 1.172 251 Y CA -0.473 57.712 58.100 0.141 0.000 1.186 251 Y CB 0.039 38.579 38.460 0.134 0.000 1.216 251 Y HN 0.288 nan 8.280 nan 0.000 0.540 252 R N -0.415 120.204 120.500 0.198 0.000 2.152 252 R HA -0.026 4.309 4.340 -0.009 0.000 0.232 252 R C 0.200 176.660 176.300 0.265 0.000 1.117 252 R CA 1.473 57.660 56.100 0.145 0.000 0.981 252 R CB -0.135 30.196 30.300 0.052 0.000 0.870 252 R HN 0.018 nan 8.270 nan 0.000 0.451 253 T N 0.055 114.788 114.554 0.299 0.000 2.900 253 T HA 0.321 4.666 4.350 -0.009 0.000 0.295 253 T C -2.309 172.465 174.700 0.123 0.000 1.044 253 T CA -2.535 59.724 62.100 0.265 0.000 0.995 253 T CB 2.012 70.950 68.868 0.117 0.000 1.072 253 T HN -0.089 nan 8.240 nan 0.000 0.473 254 P HA -0.083 nan 4.420 nan 0.000 0.216 254 P C 1.425 178.659 177.300 -0.110 0.000 1.150 254 P CA 1.371 64.248 63.100 -0.372 0.000 0.843 254 P CB 0.060 31.479 31.700 -0.468 0.000 0.787 255 T N -0.229 114.296 114.554 -0.048 0.000 2.777 255 T HA -0.116 4.229 4.350 -0.009 0.000 0.266 255 T C 1.805 176.516 174.700 0.019 0.000 1.040 255 T CA 1.346 63.441 62.100 -0.010 0.000 1.141 255 T CB -0.479 68.387 68.868 -0.002 0.000 0.868 255 T HN 0.263 nan 8.240 nan 0.000 0.444 256 E N 0.550 120.774 120.200 0.039 0.000 2.077 256 E HA -0.049 4.296 4.350 -0.009 0.000 0.193 256 E C 2.445 179.100 176.600 0.092 0.000 0.989 256 E CA 0.900 57.327 56.400 0.045 0.000 0.800 256 E CB -0.166 29.562 29.700 0.047 0.000 0.746 256 E HN 0.444 nan 8.360 nan 0.000 0.452 257 A N 0.884 123.818 122.820 0.189 0.000 1.908 257 A HA -0.192 4.123 4.320 -0.009 0.000 0.218 257 A C 2.146 179.900 177.584 0.284 0.000 1.181 257 A CA 1.161 53.433 52.037 0.391 0.000 0.627 257 A CB -0.652 18.573 19.000 0.377 0.000 0.818 257 A HN 0.172 nan 8.150 nan 0.000 0.445 258 L N -0.960 120.332 121.223 0.114 0.000 2.093 258 L HA -0.177 4.158 4.340 -0.009 0.000 0.208 258 L C 3.079 179.978 176.870 0.049 0.000 1.085 258 L CA 0.991 55.853 54.840 0.036 0.000 0.755 258 L CB -0.479 41.569 42.059 -0.020 0.000 0.904 258 L HN 0.448 nan 8.230 nan 0.000 0.435 259 A N -0.896 121.953 122.820 0.049 0.000 1.930 259 A HA -0.168 4.147 4.320 -0.009 0.000 0.217 259 A C 2.503 180.128 177.584 0.068 0.000 1.175 259 A CA 1.923 53.979 52.037 0.031 0.000 0.627 259 A CB -0.493 18.506 19.000 -0.001 0.000 0.815 259 A HN 0.351 nan 8.150 nan 0.000 0.443 260 S N -1.143 114.606 115.700 0.083 0.000 2.348 260 S HA -0.086 4.379 4.470 -0.009 0.000 0.221 260 S C 1.594 176.258 174.600 0.106 0.000 1.033 260 S CA 1.385 59.629 58.200 0.074 0.000 1.010 260 S CB -0.478 62.625 63.200 -0.161 0.000 0.891 260 S HN 0.553 nan 8.310 nan 0.000 0.442 261 F N 1.539 121.543 119.950 0.090 0.000 2.407 261 F HA -0.035 4.489 4.527 -0.006 0.000 0.299 261 F C 2.065 177.806 175.800 -0.099 0.000 1.097 261 F CA 0.828 58.826 58.000 -0.003 0.000 1.422 261 F CB -0.166 38.806 39.000 -0.048 0.000 1.067 261 F HN 0.180 nan 8.300 nan 0.000 0.539 262 D N -1.046 119.396 120.400 0.071 0.000 2.097 262 D HA -0.279 4.356 4.640 -0.009 0.000 0.197 262 D C 2.110 178.431 176.300 0.036 0.000 0.984 262 D CA 1.266 55.268 54.000 0.004 0.000 0.826 262 D CB -0.274 40.529 40.800 0.004 0.000 0.973 262 D HN 0.338 nan 8.370 nan 0.000 0.460 263 Y N 0.694 120.948 120.300 -0.076 0.000 2.242 263 Y HA -0.030 4.515 4.550 -0.009 0.000 0.291 263 Y C 1.828 177.675 175.900 -0.089 0.000 1.137 263 Y CA 1.189 59.242 58.100 -0.079 0.000 1.181 263 Y CB -0.418 37.988 38.460 -0.090 0.000 0.989 263 Y HN 0.058 nan 8.280 nan 0.000 0.527 264 I N -0.896 119.462 120.570 -0.352 0.000 2.202 264 I HA -0.270 3.895 4.170 -0.009 0.000 0.242 264 I C 2.220 178.218 176.117 -0.199 0.000 1.091 264 I CA 1.301 62.326 61.300 -0.459 0.000 1.368 264 I CB -0.357 37.287 38.000 -0.593 0.000 1.058 264 I HN 0.098 nan 8.210 nan 0.000 0.410 265 V N 0.432 120.211 119.914 -0.225 0.000 2.427 265 V HA -0.242 3.873 4.120 -0.009 0.000 0.248 265 V C 2.523 178.620 176.094 0.006 0.000 1.051 265 V CA 1.657 63.827 62.300 -0.217 0.000 1.048 265 V CB -0.673 30.906 31.823 -0.408 0.000 0.666 265 V HN 0.313 nan 8.190 nan 0.000 0.456 266 R N -0.026 120.462 120.500 -0.020 0.000 2.075 266 R HA -0.113 4.221 4.340 -0.009 0.000 0.232 266 R C 2.299 178.619 176.300 0.033 0.000 1.126 266 R CA 1.257 57.373 56.100 0.026 0.000 0.963 266 R CB -0.313 30.014 30.300 0.045 0.000 0.858 266 R HN 0.392 nan 8.270 nan 0.000 0.435 267 E N -0.651 119.534 120.200 -0.024 0.000 2.158 267 E HA 0.083 4.427 4.350 -0.009 0.000 0.191 267 E C 0.819 177.414 176.600 -0.008 0.000 0.982 267 E CA 0.961 57.333 56.400 -0.047 0.000 0.823 267 E CB -0.122 29.442 29.700 -0.227 0.000 0.766 267 E HN 0.351 nan 8.360 nan 0.000 0.468 268 G N -0.195 108.633 108.800 0.046 0.000 2.543 268 G HA2 0.265 4.220 3.960 -0.009 0.000 0.267 268 G HA3 0.265 4.220 3.960 -0.009 0.000 0.267 268 G C -0.846 174.138 174.900 0.139 0.000 1.406 268 G CA -0.564 44.599 45.100 0.104 0.000 1.048 268 G HN 0.058 nan 8.290 nan 0.000 0.548 269 K N -0.262 120.147 120.400 0.016 0.000 2.404 269 K HA 0.537 4.852 4.320 -0.009 0.000 0.257 269 K C -1.709 174.783 176.600 -0.180 0.000 1.026 269 K CA -0.402 55.875 56.287 -0.018 0.000 0.951 269 K CB 0.241 32.718 32.500 -0.038 0.000 1.203 269 K HN 0.207 nan 8.250 nan 0.000 0.446 270 F N 1.259 121.228 119.950 0.032 0.000 2.578 270 F HA 0.424 4.945 4.527 -0.009 0.000 0.311 270 F C 0.805 176.627 175.800 0.037 0.000 1.094 270 F CA -0.858 57.164 58.000 0.037 0.000 0.923 270 F CB 2.075 41.097 39.000 0.037 0.000 1.230 270 F HN 0.553 nan 8.300 nan 0.000 0.450 271 G N 0.626 109.562 108.800 0.226 0.000 2.491 271 G HA2 0.369 4.324 3.960 -0.009 0.000 0.242 271 G HA3 0.369 4.324 3.960 -0.009 0.000 0.242 271 G C 0.863 175.848 174.900 0.142 0.000 1.266 271 G CA 0.024 45.209 45.100 0.143 0.000 0.844 271 G HN 1.004 nan 8.290 nan 0.000 0.571 272 A N 1.736 124.615 122.820 0.099 0.000 1.997 272 A HA -0.113 4.202 4.320 -0.009 0.000 0.221 272 A C 2.474 180.102 177.584 0.073 0.000 1.172 272 A CA 2.298 54.382 52.037 0.079 0.000 0.645 272 A CB -0.577 18.459 19.000 0.059 0.000 0.813 272 A HN 1.162 nan 8.150 nan 0.000 0.454 273 V N 0.835 120.794 119.914 0.076 0.000 2.273 273 V HA -0.194 3.920 4.120 -0.009 0.000 0.242 273 V C 2.372 178.512 176.094 0.077 0.000 1.035 273 V CA 2.342 64.682 62.300 0.067 0.000 1.013 273 V CB -0.625 31.233 31.823 0.058 0.000 0.652 273 V HN 0.843 nan 8.190 nan 0.000 0.452 274 E N 0.034 120.300 120.200 0.110 0.000 2.338 274 E HA -0.043 4.302 4.350 -0.009 0.000 0.197 274 E C 2.023 178.689 176.600 0.110 0.000 1.007 274 E CA 1.245 57.728 56.400 0.139 0.000 0.849 274 E CB -0.650 29.176 29.700 0.210 0.000 0.774 274 E HN 0.613 nan 8.360 nan 0.000 0.506 275 G N 1.687 110.537 108.800 0.083 0.000 2.414 275 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.215 275 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.215 275 G C 1.784 176.628 174.900 -0.094 0.000 1.188 275 G CA 1.005 46.054 45.100 -0.084 0.000 0.783 275 G HN 0.418 nan 8.290 nan 0.000 0.537 276 A N 0.094 122.920 122.820 0.010 0.000 1.908 276 A HA 0.041 4.355 4.320 -0.009 0.000 0.218 276 A C 2.616 180.262 177.584 0.103 0.000 1.181 276 A CA 1.995 54.077 52.037 0.075 0.000 0.627 276 A CB -0.692 18.366 19.000 0.096 0.000 0.818 276 A HN 0.263 nan 8.150 nan 0.000 0.445 277 V N -0.194 119.752 119.914 0.054 0.000 2.223 277 V HA -0.243 3.872 4.120 -0.009 0.000 0.244 277 V C 3.077 179.157 176.094 -0.023 0.000 1.045 277 V CA 2.042 64.368 62.300 0.042 0.000 1.000 277 V CB -1.411 30.433 31.823 0.034 0.000 0.635 277 V HN 0.615 nan 8.190 nan 0.000 0.445 278 A N -0.559 122.220 122.820 -0.068 0.000 1.986 278 A HA -0.289 4.026 4.320 -0.009 0.000 0.220 278 A C 2.310 179.728 177.584 -0.276 0.000 1.171 278 A CA 2.132 54.080 52.037 -0.148 0.000 0.640 278 A CB -0.553 18.369 19.000 -0.130 0.000 0.811 278 A HN 0.396 nan 8.150 nan 0.000 0.451 279 K N -1.172 119.101 120.400 -0.212 0.000 2.057 279 K HA -0.155 4.160 4.320 -0.009 0.000 0.207 279 K C 1.640 177.924 176.600 -0.527 0.000 1.049 279 K CA 1.909 58.014 56.287 -0.305 0.000 0.931 279 K CB -0.349 31.916 32.500 -0.391 0.000 0.714 279 K HN 0.634 nan 8.250 nan 0.000 0.440 280 Y N -0.721 119.482 120.300 -0.161 0.000 2.396 280 Y HA 0.078 4.626 4.550 -0.003 0.000 0.292 280 Y C 2.373 178.142 175.900 -0.219 0.000 1.128 280 Y CA 0.443 58.450 58.100 -0.156 0.000 1.194 280 Y CB -0.151 38.249 38.460 -0.099 0.000 1.124 280 Y HN -0.126 nan 8.280 nan 0.000 0.543 281 M N -0.416 119.134 119.600 -0.084 0.000 2.132 281 M HA -0.072 4.403 4.480 -0.009 0.000 0.263 281 M C 2.351 178.455 176.300 -0.326 0.000 1.065 281 M CA 1.668 56.881 55.300 -0.145 0.000 1.122 281 M CB -1.490 31.053 32.600 -0.095 0.000 1.365 281 M HN 0.425 nan 8.290 nan 0.000 0.411 282 G N -0.251 108.184 108.800 -0.608 0.000 2.422 282 G HA2 -0.012 3.943 3.960 -0.009 0.000 0.218 282 G HA3 -0.012 3.943 3.960 -0.009 0.000 0.218 282 G C 1.653 175.753 174.900 -1.333 0.000 1.140 282 G CA 0.991 45.404 45.100 -1.145 0.000 0.775 282 G HN 0.529 nan 8.290 nan 0.000 0.545 283 A N 1.162 123.358 122.820 -1.040 0.000 1.933 283 A HA 0.300 4.615 4.320 -0.009 0.000 0.218 283 A C 2.788 180.252 177.584 -0.201 0.000 1.175 283 A CA 2.143 53.933 52.037 -0.411 0.000 0.628 283 A CB -0.707 18.191 19.000 -0.170 0.000 0.814 283 A HN 0.675 nan 8.150 nan 0.000 0.444 284 A N -0.008 122.697 122.820 -0.193 0.000 1.855 284 A HA 0.176 4.491 4.320 -0.009 0.000 0.215 284 A C 2.557 180.114 177.584 -0.046 0.000 1.191 284 A CA 2.180 54.177 52.037 -0.067 0.000 0.613 284 A CB -1.223 17.739 19.000 -0.063 0.000 0.829 284 A HN 1.083 nan 8.150 nan 0.000 0.442 285 A N -0.956 121.780 122.820 -0.139 0.000 1.892 285 A HA -0.191 4.124 4.320 -0.009 0.000 0.218 285 A C 2.160 179.659 177.584 -0.141 0.000 1.188 285 A CA 2.307 54.272 52.037 -0.121 0.000 0.631 285 A CB -0.528 18.386 19.000 -0.144 0.000 0.822 285 A HN 0.423 nan 8.150 nan 0.000 0.447 286 M N -1.982 117.464 119.600 -0.256 0.000 2.229 286 M HA -0.063 4.412 4.480 -0.009 0.000 0.264 286 M C 2.070 178.205 176.300 -0.276 0.000 1.063 286 M CA 1.133 56.185 55.300 -0.414 0.000 1.114 286 M CB -1.526 30.503 32.600 -0.951 0.000 1.387 286 M HN 0.681 nan 8.290 nan 0.000 0.420 287 Y N 0.842 121.019 120.300 -0.206 0.000 2.145 287 Y HA -0.197 4.348 4.550 -0.008 0.000 0.286 287 Y C 2.006 177.889 175.900 -0.028 0.000 1.145 287 Y CA 1.668 59.748 58.100 -0.034 0.000 1.148 287 Y CB -0.158 38.303 38.460 0.001 0.000 0.981 287 Y HN 0.097 nan 8.280 nan 0.000 0.507 288 L N -0.311 120.859 121.223 -0.088 0.000 2.023 288 L HA -0.165 4.170 4.340 -0.009 0.000 0.205 288 L C 2.444 179.230 176.870 -0.139 0.000 1.073 288 L CA 1.280 56.031 54.840 -0.149 0.000 0.745 288 L CB -0.600 41.447 42.059 -0.019 0.000 0.900 288 L HN 0.216 nan 8.230 nan 0.000 0.435 289 I N 0.171 120.681 120.570 -0.099 0.000 2.248 289 I HA -0.338 3.827 4.170 -0.009 0.000 0.248 289 I C 2.652 178.728 176.117 -0.069 0.000 1.107 289 I CA 1.760 63.014 61.300 -0.077 0.000 1.373 289 I CB -0.240 37.717 38.000 -0.073 0.000 1.055 289 I HN 0.388 nan 8.210 nan 0.000 0.418 290 S N -0.087 115.562 115.700 -0.086 0.000 2.489 290 S HA -0.052 4.413 4.470 -0.009 0.000 0.228 290 S C 1.879 176.439 174.600 -0.067 0.000 0.995 290 S CA 0.290 58.469 58.200 -0.036 0.000 0.934 290 S CB -0.131 63.092 63.200 0.037 0.000 0.771 290 S HN 0.283 nan 8.310 nan 0.000 0.522 291 K N 1.451 121.767 120.400 -0.141 0.000 2.147 291 K HA 0.084 4.399 4.320 -0.009 0.000 0.205 291 K C 2.069 178.626 176.600 -0.072 0.000 1.049 291 K CA 0.987 57.188 56.287 -0.144 0.000 0.936 291 K CB -0.211 32.165 32.500 -0.207 0.000 0.722 291 K HN 0.371 nan 8.250 nan 0.000 0.446 292 R N 0.227 120.694 120.500 -0.056 0.000 2.140 292 R HA 0.185 4.520 4.340 -0.009 0.000 0.213 292 R C 2.340 178.638 176.300 -0.003 0.000 1.059 292 R CA 0.239 56.320 56.100 -0.031 0.000 1.000 292 R CB -0.191 30.089 30.300 -0.034 0.000 0.910 292 R HN 0.040 nan 8.270 nan 0.000 0.455 293 L N 0.912 122.148 121.223 0.021 0.000 2.083 293 L HA -0.174 4.161 4.340 -0.009 0.000 0.209 293 L C 2.404 179.356 176.870 0.137 0.000 1.083 293 L CA 1.479 56.383 54.840 0.107 0.000 0.752 293 L CB -0.438 41.677 42.059 0.093 0.000 0.899 293 L HN 0.210 nan 8.230 nan 0.000 0.433 294 K N 0.118 120.551 120.400 0.055 0.000 2.097 294 K HA -0.205 4.110 4.320 -0.009 0.000 0.206 294 K C 2.348 178.988 176.600 0.066 0.000 1.049 294 K CA 1.788 58.104 56.287 0.049 0.000 0.933 294 K CB -0.077 32.426 32.500 0.004 0.000 0.717 294 K HN 0.223 nan 8.250 nan 0.000 0.442 295 S N 0.667 116.387 115.700 0.033 0.000 2.348 295 S HA -0.174 4.290 4.470 -0.009 0.000 0.219 295 S C 2.228 176.834 174.600 0.010 0.000 1.033 295 S CA 0.925 59.138 58.200 0.021 0.000 0.974 295 S CB -0.435 62.763 63.200 -0.003 0.000 0.868 295 S HN 0.534 nan 8.310 nan 0.000 0.459 296 R N 0.435 120.917 120.500 -0.031 0.000 2.117 296 R HA -0.145 4.190 4.340 -0.009 0.000 0.243 296 R C 1.778 177.967 176.300 -0.184 0.000 1.143 296 R CA 2.113 58.138 56.100 -0.126 0.000 0.968 296 R CB -0.716 29.465 30.300 -0.200 0.000 0.863 296 R HN 0.579 nan 8.270 nan 0.000 0.444 297 H N 0.583 119.658 119.070 0.008 0.000 2.536 297 H HA 0.164 4.715 4.556 -0.009 0.000 0.276 297 H C -0.054 175.370 175.328 0.160 0.000 1.019 297 H CA 0.547 56.636 56.048 0.069 0.000 1.159 297 H CB 0.155 29.933 29.762 0.027 0.000 1.373 297 H HN 0.211 nan 8.280 nan 0.000 0.584 298 R N -0.240 120.359 120.500 0.165 0.000 3.336 298 R HA -0.180 4.155 4.340 -0.009 0.000 0.260 298 R C -0.825 175.601 176.300 0.210 0.000 1.032 298 R CA -0.016 56.173 56.100 0.149 0.000 0.693 298 R CB -2.075 28.296 30.300 0.118 0.000 1.134 298 R HN 0.050 nan 8.270 nan 0.000 0.433 299 L N 0.806 122.142 121.223 0.190 0.000 2.399 299 L HA 0.255 4.590 4.340 -0.009 0.000 0.265 299 L C 1.222 178.157 176.870 0.109 0.000 1.089 299 L CA -0.036 54.912 54.840 0.180 0.000 0.802 299 L CB 1.123 43.249 42.059 0.111 0.000 1.180 299 L HN 0.168 nan 8.230 nan 0.000 0.454 300 Q N 0.451 120.309 119.800 0.098 0.000 2.526 300 Q HA 0.026 4.361 4.340 -0.009 0.000 0.207 300 Q C -0.020 176.001 176.000 0.034 0.000 1.078 300 Q CA -0.360 55.480 55.803 0.062 0.000 1.041 300 Q CB 0.424 29.197 28.738 0.058 0.000 1.228 300 Q HN 0.518 nan 8.270 nan 0.000 0.603 301 D N 0.027 120.442 120.400 0.025 0.000 2.149 301 D HA -0.097 4.538 4.640 -0.009 0.000 0.201 301 D C 0.211 176.512 176.300 0.001 0.000 0.972 301 D CA 0.904 54.912 54.000 0.013 0.000 0.835 301 D CB 0.062 40.872 40.800 0.017 0.000 0.966 301 D HN 0.277 nan 8.370 nan 0.000 0.476 302 N N 0.068 118.767 118.700 -0.001 0.000 2.719 302 N HA 0.013 4.747 4.740 -0.009 0.000 0.243 302 N C 0.576 176.048 175.510 -0.063 0.000 1.104 302 N CA -0.070 52.965 53.050 -0.026 0.000 0.981 302 N CB 0.667 39.146 38.487 -0.012 0.000 1.290 302 N HN -0.190 nan 8.380 nan 0.000 0.513 303 V N 2.417 122.288 119.914 -0.071 0.000 2.546 303 V HA -0.226 3.889 4.120 -0.009 0.000 0.254 303 V C 2.374 178.348 176.094 -0.200 0.000 1.076 303 V CA 1.273 63.514 62.300 -0.098 0.000 1.087 303 V CB -0.568 31.204 31.823 -0.085 0.000 0.674 303 V HN 0.495 nan 8.190 nan 0.000 0.470 304 R N 0.371 120.702 120.500 -0.282 0.000 2.096 304 R HA -0.101 4.234 4.340 -0.009 0.000 0.235 304 R C 2.216 177.972 176.300 -0.906 0.000 1.127 304 R CA 1.185 56.929 56.100 -0.594 0.000 0.968 304 R CB -0.471 29.514 30.300 -0.525 0.000 0.861 304 R HN 0.445 nan 8.270 nan 0.000 0.440 305 E N 0.373 120.307 120.200 -0.445 0.000 2.150 305 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 305 E C 1.305 177.864 176.600 -0.068 0.000 0.985 305 E CA 0.972 57.251 56.400 -0.203 0.000 0.814 305 E CB -0.146 29.547 29.700 -0.011 0.000 0.752 305 E HN 0.334 nan 8.360 nan 0.000 0.466 306 D N 0.468 120.835 120.400 -0.056 0.000 2.144 306 D HA -0.100 4.535 4.640 -0.009 0.000 0.200 306 D C 2.055 178.392 176.300 0.060 0.000 0.978 306 D CA 0.285 54.339 54.000 0.089 0.000 0.833 306 D CB -0.052 40.799 40.800 0.085 0.000 0.961 306 D HN 0.156 nan 8.370 nan 0.000 0.470 307 L N -0.020 121.130 121.223 -0.121 0.000 2.027 307 L HA -0.183 4.151 4.340 -0.009 0.000 0.206 307 L C 2.268 179.211 176.870 0.121 0.000 1.074 307 L CA 1.239 56.026 54.840 -0.089 0.000 0.745 307 L CB -0.330 41.599 42.059 -0.218 0.000 0.898 307 L HN 0.164 nan 8.230 nan 0.000 0.433 308 Y N 0.029 120.373 120.300 0.073 0.000 2.242 308 Y HA -0.254 4.291 4.550 -0.008 0.000 0.291 308 Y C 2.581 178.577 175.900 0.161 0.000 1.137 308 Y CA 0.699 58.857 58.100 0.097 0.000 1.181 308 Y CB -0.113 38.392 38.460 0.076 0.000 0.989 308 Y HN 0.286 nan 8.280 nan 0.000 0.527 309 E N 0.635 121.036 120.200 0.334 0.000 2.051 309 E HA -0.222 4.123 4.350 -0.009 0.000 0.192 309 E C 2.447 179.282 176.600 0.391 0.000 0.991 309 E CA 0.965 57.553 56.400 0.314 0.000 0.799 309 E CB -0.234 29.638 29.700 0.287 0.000 0.748 309 E HN 0.451 nan 8.360 nan 0.000 0.449 310 A N 1.476 124.589 122.820 0.489 0.000 1.877 310 A HA -0.168 4.147 4.320 -0.009 0.000 0.216 310 A C 2.407 180.376 177.584 0.642 0.000 1.186 310 A CA 1.842 54.319 52.037 0.734 0.000 0.620 310 A CB -0.810 18.562 19.000 0.621 0.000 0.822 310 A HN 0.308 nan 8.150 nan 0.000 0.443 311 A N -0.052 123.035 122.820 0.445 0.000 1.883 311 A HA -0.232 4.083 4.320 -0.009 0.000 0.217 311 A C 1.823 179.599 177.584 0.320 0.000 1.186 311 A CA 2.030 54.293 52.037 0.377 0.000 0.624 311 A CB -0.659 18.512 19.000 0.286 0.000 0.822 311 A HN 0.477 nan 8.150 nan 0.000 0.444 312 D N -0.744 119.815 120.400 0.265 0.000 2.144 312 D HA -0.129 4.506 4.640 -0.009 0.000 0.200 312 D C 1.898 178.267 176.300 0.116 0.000 0.978 312 D CA 1.448 55.551 54.000 0.172 0.000 0.833 312 D CB -0.251 40.650 40.800 0.168 0.000 0.961 312 D HN 0.605 nan 8.370 nan 0.000 0.470 313 K N 0.060 120.573 120.400 0.190 0.000 2.147 313 K HA -0.152 4.163 4.320 -0.009 0.000 0.205 313 K C 2.138 178.729 176.600 -0.014 0.000 1.049 313 K CA 0.878 57.244 56.287 0.132 0.000 0.936 313 K CB -0.084 32.565 32.500 0.249 0.000 0.722 313 K HN 0.282 nan 8.250 nan 0.000 0.446 314 W N 1.381 122.564 121.300 -0.195 0.000 2.408 314 W HA -0.191 4.464 4.660 -0.008 0.000 0.311 314 W C 1.728 177.939 176.519 -0.513 0.000 1.190 314 W CA 1.600 58.636 57.345 -0.515 0.000 1.321 314 W CB -0.389 28.880 29.460 -0.318 0.000 1.143 314 W HN 0.013 nan 8.180 nan 0.000 0.501 315 V N 1.386 121.005 119.914 -0.493 0.000 2.469 315 V HA -0.155 3.960 4.120 -0.009 0.000 0.251 315 V C 2.173 177.976 176.094 -0.486 0.000 1.064 315 V CA 2.529 64.500 62.300 -0.549 0.000 1.066 315 V CB -1.337 30.389 31.823 -0.161 0.000 0.667 315 V HN 0.166 nan 8.190 nan 0.000 0.461 316 A N 0.370 122.981 122.820 -0.349 0.000 1.929 316 A HA 0.222 4.537 4.320 -0.009 0.000 0.216 316 A C 2.513 179.879 177.584 -0.363 0.000 1.176 316 A CA 1.929 53.806 52.037 -0.267 0.000 0.628 316 A CB -0.987 17.926 19.000 -0.144 0.000 0.816 316 A HN 1.009 nan 8.150 nan 0.000 0.444 317 A N -0.496 121.998 122.820 -0.543 0.000 1.898 317 A HA -0.000 4.314 4.320 -0.009 0.000 0.216 317 A C 2.178 179.311 177.584 -0.753 0.000 1.181 317 A CA 1.713 53.362 52.037 -0.647 0.000 0.620 317 A CB -0.909 17.413 19.000 -1.129 0.000 0.819 317 A HN 0.368 nan 8.150 nan 0.000 0.442 318 V N -0.714 118.580 119.914 -1.032 0.000 2.490 318 V HA 0.128 4.243 4.120 -0.009 0.000 0.250 318 V C 1.675 177.496 176.094 -0.455 0.000 1.061 318 V CA 1.186 62.989 62.300 -0.828 0.000 1.064 318 V CB -1.819 29.433 31.823 -0.951 0.000 0.670 318 V HN 1.249 nan 8.190 nan 0.000 0.461 319 G N 0.780 109.342 108.800 -0.397 0.000 2.782 319 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.228 319 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.228 319 G C -0.005 174.774 174.900 -0.202 0.000 1.372 319 G CA 0.199 45.150 45.100 -0.249 0.000 0.862 319 G HN 0.575 nan 8.290 nan 0.000 0.547 320 K N -0.959 119.353 120.400 -0.147 0.000 2.387 320 K HA 0.410 4.725 4.320 -0.009 0.000 0.203 320 K C 0.803 177.345 176.600 -0.096 0.000 1.030 320 K CA 0.712 56.928 56.287 -0.119 0.000 1.099 320 K CB 0.825 33.262 32.500 -0.104 0.000 0.863 320 K HN 0.276 nan 8.250 nan 0.000 0.529 321 D N 1.798 122.142 120.400 -0.094 0.000 2.339 321 D HA 0.072 4.707 4.640 -0.009 0.000 0.217 321 D C -0.305 175.958 176.300 -0.063 0.000 1.050 321 D CA 0.235 54.194 54.000 -0.069 0.000 0.856 321 D CB 0.403 41.169 40.800 -0.058 0.000 0.922 321 D HN 0.379 nan 8.370 nan 0.000 0.518 322 R N -0.759 119.691 120.500 -0.084 0.000 2.629 322 R HA 0.331 4.666 4.340 -0.009 0.000 0.266 322 R C -2.526 173.703 176.300 -0.119 0.000 1.051 322 R CA -1.146 54.912 56.100 -0.070 0.000 0.895 322 R CB 0.948 31.225 30.300 -0.038 0.000 1.246 322 R HN -0.341 nan 8.270 nan 0.000 0.459 323 P HA -0.036 nan 4.420 nan 0.000 0.216 323 P C -0.412 176.564 177.300 -0.541 0.000 1.153 323 P CA 1.133 63.964 63.100 -0.449 0.000 0.844 323 P CB 0.183 31.504 31.700 -0.631 0.000 0.787 324 F N -2.414 117.614 119.950 0.130 0.000 2.593 324 F HA 0.436 4.958 4.527 -0.009 0.000 0.320 324 F C 1.979 177.829 175.800 0.084 0.000 1.060 324 F CA -1.176 56.962 58.000 0.230 0.000 0.940 324 F CB 0.900 40.011 39.000 0.185 0.000 1.268 324 F HN -0.334 nan 8.300 nan 0.000 0.475 325 M N 1.078 120.834 119.600 0.260 0.000 2.267 325 M HA -0.021 4.454 4.480 -0.009 0.000 0.263 325 M C 1.654 178.034 176.300 0.132 0.000 1.063 325 M CA 2.289 57.599 55.300 0.016 0.000 1.090 325 M CB -0.345 32.229 32.600 -0.044 0.000 1.392 325 M HN 0.837 nan 8.290 nan 0.000 0.422 326 G N -0.547 108.393 108.800 0.233 0.000 2.920 326 G HA2 0.374 4.329 3.960 -0.009 0.000 0.208 326 G HA3 0.374 4.329 3.960 -0.009 0.000 0.208 326 G C 0.872 175.878 174.900 0.175 0.000 1.159 326 G CA 0.421 45.632 45.100 0.185 0.000 0.784 326 G HN 0.827 nan 8.290 nan 0.000 0.535 327 G N -0.022 108.894 108.800 0.195 0.000 2.972 327 G HA2 -0.349 3.606 3.960 -0.009 0.000 0.265 327 G HA3 -0.349 3.606 3.960 -0.009 0.000 0.265 327 G C 1.016 176.054 174.900 0.229 0.000 1.506 327 G CA 0.637 45.831 45.100 0.157 0.000 1.016 327 G HN 0.330 nan 8.290 nan 0.000 0.563 328 Q N 1.030 120.950 119.800 0.200 0.000 2.020 328 Q HA 0.244 4.579 4.340 -0.009 0.000 0.198 328 Q C 1.028 177.253 176.000 0.375 0.000 0.974 328 Q CA 2.201 58.140 55.803 0.227 0.000 0.829 328 Q CB -0.098 28.719 28.738 0.132 0.000 0.894 328 Q HN 0.727 nan 8.270 nan 0.000 0.433 329 K N 0.175 120.694 120.400 0.199 0.000 2.221 329 K HA 0.475 4.790 4.320 -0.009 0.000 0.243 329 K C -2.562 173.858 176.600 -0.299 0.000 0.968 329 K CA -2.315 53.935 56.287 -0.060 0.000 0.846 329 K CB 0.513 33.039 32.500 0.043 0.000 1.141 329 K HN -0.163 nan 8.250 nan 0.000 0.434 330 P HA 0.036 nan 4.420 nan 0.000 0.274 330 P C -1.191 175.883 177.300 -0.376 0.000 1.231 330 P CA -0.344 62.361 63.100 -0.659 0.000 0.790 330 P CB 0.595 31.683 31.700 -1.019 0.000 0.951 331 N N 0.901 119.555 118.700 -0.076 0.000 2.592 331 N HA 0.211 4.946 4.740 -0.009 0.000 0.292 331 N C 0.703 176.271 175.510 0.095 0.000 1.260 331 N CA -0.853 52.216 53.050 0.031 0.000 0.910 331 N CB 0.371 38.950 38.487 0.153 0.000 1.257 331 N HN -0.080 nan 8.380 nan 0.000 0.569 332 L N 0.071 121.396 121.223 0.171 0.000 2.197 332 L HA -0.187 4.148 4.340 -0.009 0.000 0.215 332 L C 2.495 179.493 176.870 0.215 0.000 1.095 332 L CA 1.775 56.731 54.840 0.194 0.000 0.764 332 L CB -1.585 40.589 42.059 0.191 0.000 0.897 332 L HN 0.860 nan 8.230 nan 0.000 0.436 333 A N -1.334 121.646 122.820 0.266 0.000 1.898 333 A HA -0.133 4.182 4.320 -0.009 0.000 0.214 333 A C 2.063 179.823 177.584 0.294 0.000 1.183 333 A CA 1.280 53.510 52.037 0.320 0.000 0.622 333 A CB -0.368 18.899 19.000 0.444 0.000 0.824 333 A HN 0.389 nan 8.150 nan 0.000 0.444 334 D N -0.078 120.559 120.400 0.395 0.000 2.097 334 D HA -0.119 4.515 4.640 -0.009 0.000 0.195 334 D C 1.673 178.214 176.300 0.402 0.000 0.989 334 D CA 1.101 55.461 54.000 0.600 0.000 0.827 334 D CB -0.136 40.988 40.800 0.540 0.000 0.966 334 D HN 0.229 nan 8.370 nan 0.000 0.456 335 L N 1.001 122.327 121.223 0.171 0.000 2.201 335 L HA -0.046 4.289 4.340 -0.009 0.000 0.212 335 L C 2.381 179.381 176.870 0.218 0.000 1.105 335 L CA 0.783 55.707 54.840 0.139 0.000 0.775 335 L CB -1.068 41.036 42.059 0.075 0.000 0.913 335 L HN -0.086 nan 8.230 nan 0.000 0.440 336 A N -1.143 121.789 122.820 0.188 0.000 1.872 336 A HA -0.090 4.225 4.320 -0.009 0.000 0.214 336 A C 2.336 179.985 177.584 0.108 0.000 1.187 336 A CA 1.609 53.737 52.037 0.152 0.000 0.614 336 A CB -0.674 18.422 19.000 0.161 0.000 0.826 336 A HN 0.179 nan 8.150 nan 0.000 0.442 337 V N -1.301 118.647 119.914 0.056 0.000 2.379 337 V HA -0.247 3.868 4.120 -0.009 0.000 0.245 337 V C 2.334 178.552 176.094 0.206 0.000 1.044 337 V CA 1.904 64.181 62.300 -0.038 0.000 1.036 337 V CB -1.117 30.329 31.823 -0.628 0.000 0.664 337 V HN 0.704 nan 8.190 nan 0.000 0.453 338 Y N 2.032 122.497 120.300 0.275 0.000 2.114 338 Y HA -0.161 4.384 4.550 -0.008 0.000 0.284 338 Y C 2.414 178.375 175.900 0.101 0.000 1.143 338 Y CA 2.025 60.219 58.100 0.158 0.000 1.135 338 Y CB -0.820 37.557 38.460 -0.138 0.000 0.980 338 Y HN 0.201 nan 8.280 nan 0.000 0.499 339 G N -0.384 108.452 108.800 0.060 0.000 2.442 339 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.219 339 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.219 339 G C 1.644 176.495 174.900 -0.083 0.000 1.141 339 G CA 1.389 46.466 45.100 -0.038 0.000 0.763 339 G HN 0.400 nan 8.290 nan 0.000 0.554 340 V N 0.658 120.546 119.914 -0.044 0.000 2.358 340 V HA -0.066 4.049 4.120 -0.009 0.000 0.246 340 V C 2.868 178.920 176.094 -0.070 0.000 1.047 340 V CA 1.397 63.641 62.300 -0.094 0.000 1.035 340 V CB -0.267 31.488 31.823 -0.114 0.000 0.658 340 V HN 0.350 nan 8.190 nan 0.000 0.452 341 L N -0.232 121.003 121.223 0.019 0.000 2.131 341 L HA -0.082 4.253 4.340 -0.009 0.000 0.206 341 L C 2.676 179.645 176.870 0.165 0.000 1.087 341 L CA 1.441 56.368 54.840 0.145 0.000 0.767 341 L CB -0.663 41.601 42.059 0.342 0.000 0.917 341 L HN 0.288 nan 8.230 nan 0.000 0.441 342 R N 0.417 120.917 120.500 0.001 0.000 2.139 342 R HA -0.180 4.155 4.340 -0.009 0.000 0.243 342 R C 2.111 178.327 176.300 -0.140 0.000 1.145 342 R CA 1.444 57.474 56.100 -0.118 0.000 0.976 342 R CB -0.470 29.588 30.300 -0.403 0.000 0.866 342 R HN 0.151 nan 8.270 nan 0.000 0.449 343 V N 1.119 120.986 119.914 -0.079 0.000 2.546 343 V HA -0.248 3.867 4.120 -0.009 0.000 0.254 343 V C 2.003 178.104 176.094 0.012 0.000 1.076 343 V CA 2.012 64.298 62.300 -0.023 0.000 1.087 343 V CB -0.233 31.554 31.823 -0.060 0.000 0.674 343 V HN 0.466 nan 8.190 nan 0.000 0.470 344 M N -1.330 118.238 119.600 -0.054 0.000 2.495 344 M HA 0.129 4.604 4.480 -0.009 0.000 0.237 344 M C 0.542 176.653 176.300 -0.316 0.000 1.131 344 M CA 0.183 55.439 55.300 -0.072 0.000 1.032 344 M CB 0.077 32.725 32.600 0.080 0.000 1.513 344 M HN 0.248 nan 8.290 nan 0.000 0.488 345 E N 1.214 121.004 120.200 -0.682 0.000 2.608 345 E HA -0.009 4.336 4.350 -0.009 0.000 0.259 345 E C 1.075 177.286 176.600 -0.648 0.000 0.951 345 E CA 1.014 56.751 56.400 -1.104 0.000 0.945 345 E CB 0.298 29.492 29.700 -0.844 0.000 0.916 345 E HN 0.579 nan 8.360 nan 0.000 0.477 346 G N 2.238 110.760 108.800 -0.465 0.000 2.258 346 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.233 346 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.233 346 G C -0.006 174.737 174.900 -0.262 0.000 1.006 346 G CA -0.219 44.677 45.100 -0.340 0.000 0.620 346 G HN 0.317 nan 8.290 nan 0.000 0.511 347 L N 1.376 122.454 121.223 -0.241 0.000 2.416 347 L HA 0.554 4.889 4.340 -0.009 0.000 0.262 347 L C 1.401 178.253 176.870 -0.030 0.000 1.093 347 L CA -0.375 54.378 54.840 -0.145 0.000 0.801 347 L CB 0.747 42.712 42.059 -0.156 0.000 1.191 347 L HN 0.000 nan 8.230 nan 0.000 0.459 348 D N 1.166 121.548 120.400 -0.029 0.000 2.123 348 D HA -0.158 4.477 4.640 -0.009 0.000 0.196 348 D C 1.915 178.220 176.300 0.009 0.000 0.992 348 D CA 1.698 55.696 54.000 -0.002 0.000 0.833 348 D CB 0.151 40.946 40.800 -0.008 0.000 0.954 348 D HN 0.664 nan 8.370 nan 0.000 0.455 349 A N 0.408 123.225 122.820 -0.005 0.000 1.892 349 A HA -0.236 4.079 4.320 -0.009 0.000 0.218 349 A C 2.169 179.769 177.584 0.027 0.000 1.188 349 A CA 1.392 53.424 52.037 -0.009 0.000 0.631 349 A CB -1.107 17.872 19.000 -0.035 0.000 0.822 349 A HN 0.274 nan 8.150 nan 0.000 0.447 350 F N 0.948 120.842 119.950 -0.094 0.000 2.146 350 F HA -0.151 4.370 4.527 -0.008 0.000 0.298 350 F C 1.891 177.640 175.800 -0.085 0.000 1.096 350 F CA 2.024 59.960 58.000 -0.107 0.000 1.275 350 F CB -0.145 38.767 39.000 -0.147 0.000 1.008 350 F HN 0.237 nan 8.300 nan 0.000 0.480 351 D N 0.301 120.744 120.400 0.073 0.000 2.117 351 D HA -0.180 4.455 4.640 -0.009 0.000 0.197 351 D C 1.858 178.129 176.300 -0.048 0.000 0.987 351 D CA 1.548 55.553 54.000 0.009 0.000 0.829 351 D CB -0.508 40.321 40.800 0.048 0.000 0.961 351 D HN 0.318 nan 8.370 nan 0.000 0.460 352 D N 0.615 120.996 120.400 -0.032 0.000 2.097 352 D HA -0.104 4.531 4.640 -0.009 0.000 0.195 352 D C 2.252 178.512 176.300 -0.066 0.000 0.989 352 D CA 0.100 54.069 54.000 -0.052 0.000 0.827 352 D CB -0.457 40.317 40.800 -0.043 0.000 0.966 352 D HN 0.131 nan 8.370 nan 0.000 0.456 353 L N 0.326 121.519 121.223 -0.050 0.000 1.997 353 L HA -0.238 4.097 4.340 -0.009 0.000 0.216 353 L C 2.114 178.862 176.870 -0.203 0.000 1.074 353 L CA 1.445 56.239 54.840 -0.076 0.000 0.763 353 L CB -0.230 41.690 42.059 -0.230 0.000 0.890 353 L HN 0.076 nan 8.230 nan 0.000 0.434 354 M N -0.989 118.408 119.600 -0.338 0.000 2.159 354 M HA -0.233 4.242 4.480 -0.009 0.000 0.263 354 M C 2.096 178.306 176.300 -0.150 0.000 1.063 354 M CA 1.607 56.741 55.300 -0.277 0.000 1.110 354 M CB -1.266 31.132 32.600 -0.337 0.000 1.374 354 M HN 0.359 nan 8.290 nan 0.000 0.411 355 Q N -0.365 119.386 119.800 -0.081 0.000 2.245 355 Q HA -0.077 4.258 4.340 -0.009 0.000 0.201 355 Q C 1.107 177.036 176.000 -0.119 0.000 0.955 355 Q CA 1.192 56.976 55.803 -0.032 0.000 0.870 355 Q CB 0.158 28.957 28.738 0.102 0.000 0.945 355 Q HN 0.643 nan 8.270 nan 0.000 0.461 356 H N -1.896 116.926 119.070 -0.412 0.000 2.674 356 H HA 0.206 4.757 4.556 -0.008 0.000 0.274 356 H C 0.500 175.502 175.328 -0.542 0.000 1.121 356 H CA 0.739 56.448 56.048 -0.566 0.000 1.132 356 H CB 0.942 30.130 29.762 -0.957 0.000 1.606 356 H HN 0.348 nan 8.280 nan 0.000 0.558 357 T N -3.824 110.574 114.554 -0.259 0.000 3.041 357 T HA 0.019 4.364 4.350 -0.009 0.000 0.276 357 T C 0.294 175.014 174.700 0.034 0.000 0.948 357 T CA -0.227 61.810 62.100 -0.104 0.000 0.885 357 T CB -0.092 68.782 68.868 0.009 0.000 1.175 357 T HN 0.453 nan 8.240 nan 0.000 0.529 358 H N -0.306 118.759 119.070 -0.008 0.000 2.899 358 H HA -0.111 4.440 4.556 -0.008 0.000 0.282 358 H C 0.680 176.056 175.328 0.079 0.000 1.198 358 H CA 0.773 56.834 56.048 0.021 0.000 1.140 358 H CB -1.679 28.088 29.762 0.008 0.000 1.317 358 H HN 0.503 nan 8.280 nan 0.000 0.375 359 I N -0.428 120.259 120.570 0.195 0.000 3.941 359 I HA -0.073 4.092 4.170 -0.009 0.000 0.321 359 I C 2.265 178.606 176.117 0.374 0.000 1.284 359 I CA 0.586 62.067 61.300 0.302 0.000 1.226 359 I CB -0.007 38.172 38.000 0.299 0.000 1.045 359 I HN 0.349 nan 8.210 nan 0.000 0.420 360 Q N 1.575 121.503 119.800 0.212 0.000 2.061 360 Q HA -0.192 4.143 4.340 -0.009 0.000 0.204 360 Q C -0.739 175.431 176.000 0.283 0.000 0.984 360 Q CA 2.319 58.248 55.803 0.210 0.000 0.846 360 Q CB -0.778 28.013 28.738 0.089 0.000 0.902 360 Q HN 0.314 nan 8.270 nan 0.000 0.421 361 P HA -0.215 nan 4.420 nan 0.000 0.216 361 P C 0.408 177.839 177.300 0.219 0.000 1.157 361 P CA 1.611 64.820 63.100 0.181 0.000 0.880 361 P CB -0.435 31.347 31.700 0.137 0.000 0.791 362 W N -1.125 120.259 121.300 0.139 0.000 2.381 362 W HA -0.188 4.467 4.660 -0.009 0.000 0.301 362 W C 2.407 179.098 176.519 0.286 0.000 1.205 362 W CA 0.967 58.407 57.345 0.159 0.000 1.285 362 W CB -1.200 28.393 29.460 0.222 0.000 1.133 362 W HN -0.099 nan 8.180 nan 0.000 0.521 363 Y N 0.902 121.336 120.300 0.223 0.000 2.097 363 Y HA -0.309 4.236 4.550 -0.009 0.000 0.282 363 Y C 2.366 178.229 175.900 -0.061 0.000 1.152 363 Y CA 2.802 60.900 58.100 -0.004 0.000 1.136 363 Y CB -0.701 37.951 38.460 0.321 0.000 0.975 363 Y HN -0.082 nan 8.280 nan 0.000 0.498 364 L N -0.478 120.897 121.223 0.255 0.000 2.131 364 L HA -0.227 4.107 4.340 -0.009 0.000 0.210 364 L C 2.609 179.471 176.870 -0.014 0.000 1.092 364 L CA 1.423 56.352 54.840 0.150 0.000 0.759 364 L CB -0.512 41.646 42.059 0.166 0.000 0.903 364 L HN 0.166 nan 8.230 nan 0.000 0.435 365 R N -0.365 120.102 120.500 -0.055 0.000 2.081 365 R HA -0.125 4.210 4.340 -0.009 0.000 0.235 365 R C 2.205 178.540 176.300 0.057 0.000 1.131 365 R CA 1.170 57.255 56.100 -0.025 0.000 0.960 365 R CB -0.149 30.046 30.300 -0.174 0.000 0.856 365 R HN 0.112 nan 8.270 nan 0.000 0.436 366 V N 0.381 120.137 119.914 -0.263 0.000 2.667 366 V HA -0.163 3.951 4.120 -0.009 0.000 0.252 366 V C 2.061 177.746 176.094 -0.682 0.000 1.065 366 V CA 1.751 63.714 62.300 -0.562 0.000 1.083 366 V CB -0.245 30.924 31.823 -1.089 0.000 0.692 366 V HN 0.407 nan 8.190 nan 0.000 0.468 367 E N 0.814 120.669 120.200 -0.574 0.000 2.047 367 E HA -0.214 4.131 4.350 -0.009 0.000 0.191 367 E C 2.448 178.941 176.600 -0.178 0.000 0.987 367 E CA 1.263 57.432 56.400 -0.385 0.000 0.799 367 E CB -0.043 29.587 29.700 -0.118 0.000 0.752 367 E HN 0.627 nan 8.360 nan 0.000 0.449 368 R N 0.171 120.615 120.500 -0.094 0.000 2.148 368 R HA 0.069 4.404 4.340 -0.009 0.000 0.223 368 R C 2.272 178.551 176.300 -0.035 0.000 1.088 368 R CA 0.901 56.980 56.100 -0.037 0.000 0.985 368 R CB -0.344 29.957 30.300 0.001 0.000 0.880 368 R HN 0.091 nan 8.270 nan 0.000 0.451 369 A N 1.944 124.741 122.820 -0.037 0.000 1.972 369 A HA -0.045 4.270 4.320 -0.009 0.000 0.219 369 A C 2.168 179.752 177.584 0.001 0.000 1.169 369 A CA 0.969 53.005 52.037 -0.001 0.000 0.635 369 A CB -0.343 18.617 19.000 -0.067 0.000 0.810 369 A HN 0.231 nan 8.150 nan 0.000 0.446 370 I N -0.154 120.390 120.570 -0.045 0.000 2.235 370 I HA -0.168 3.996 4.170 -0.009 0.000 0.241 370 I C 2.796 178.873 176.117 -0.067 0.000 1.085 370 I CA 1.694 62.978 61.300 -0.026 0.000 1.378 370 I CB -0.694 37.253 38.000 -0.089 0.000 1.076 370 I HN 0.488 nan 8.210 nan 0.000 0.415 371 T N -1.943 112.576 114.554 -0.058 0.000 2.929 371 T HA -0.190 4.155 4.350 -0.009 0.000 0.271 371 T C 1.379 176.044 174.700 -0.059 0.000 1.085 371 T CA 1.052 63.126 62.100 -0.043 0.000 1.125 371 T CB -0.439 68.415 68.868 -0.024 0.000 0.874 371 T HN 0.243 nan 8.240 nan 0.000 0.494 372 E N 1.052 121.209 120.200 -0.072 0.000 2.416 372 E HA 0.527 4.872 4.350 -0.009 0.000 0.189 372 E C 0.964 177.485 176.600 -0.131 0.000 1.091 372 E CA 0.261 56.612 56.400 -0.082 0.000 0.889 372 E CB -0.675 28.984 29.700 -0.069 0.000 1.015 372 E HN 0.742 nan 8.360 nan 0.000 0.479 373 A N 0.000 122.734 122.820 -0.143 0.000 2.254 373 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 373 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 373 A CB 0.000 18.921 19.000 -0.131 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486