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 2rgy_1_A DATA FIRST_RESID 85 DATA SEQUENCE LGIIGLFVPT FFGSYYGTIL KQTDLELRAV HRHVVVATGC GESTPREQAL DATA SEQUENCE EAVRFLIGRD CDGVVVISHD LHDEDLDELH RXHPKXVFLN RAFDALPDAS DATA SEQUENCE FCPDHRRGGE LAAATLIEHG HRKLAVISGP FTASDNVERL DGFFDELARH DATA SEQUENCE GIARDSVPLI ESDFSPEGGY AATCQLLESK APFTGLFCAN DTXAVSALAR DATA SEQUENCE FQQLGISVPG DVSVIGYDDD YSAAYAAPAL TSVHIPTAEL TQNAVRWLIN DATA SEQUENCE QCYGTKWEIF REFPVTVSXR ASVAR 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 85 L HA 0.000 nan 4.340 nan 0.000 0.249 85 L C 0.000 176.920 176.870 0.084 0.000 1.165 85 L CA 0.000 54.882 54.840 0.069 0.000 0.813 85 L CB 0.000 42.092 42.059 0.055 0.000 0.961 86 G N 1.313 110.203 108.800 0.150 0.000 2.147 86 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.244 86 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.244 86 G C -0.065 174.922 174.900 0.144 0.000 1.005 86 G CA 0.541 45.698 45.100 0.094 0.000 0.713 86 G HN 0.291 nan 8.290 nan 0.000 0.515 87 I N 0.140 120.825 120.570 0.192 0.000 2.582 87 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 87 I C 0.224 176.441 176.117 0.167 0.000 1.066 87 I CA -1.866 59.530 61.300 0.161 0.000 1.053 87 I CB 1.769 39.816 38.000 0.078 0.000 1.241 87 I HN -0.020 nan 8.210 nan 0.000 0.421 88 I N 3.433 124.089 120.570 0.144 0.000 2.441 88 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 88 I C 0.642 176.781 176.117 0.037 0.000 0.994 88 I CA -0.475 60.878 61.300 0.087 0.000 1.144 88 I CB 2.307 40.370 38.000 0.105 0.000 1.314 88 I HN 0.704 nan 8.210 nan 0.000 0.445 89 G N 5.480 114.272 108.800 -0.014 0.000 2.425 89 G HA2 0.574 4.533 3.960 -0.001 0.000 0.302 89 G HA3 0.574 4.533 3.960 -0.001 0.000 0.302 89 G C -1.383 173.520 174.900 0.005 0.000 1.159 89 G CA -0.280 44.812 45.100 -0.014 0.000 0.865 89 G HN 0.402 nan 8.290 nan 0.000 0.515 90 L N 1.563 122.808 121.223 0.038 0.000 2.439 90 L HA 0.732 5.071 4.340 -0.001 0.000 0.270 90 L C -1.710 175.206 176.870 0.076 0.000 0.972 90 L CA -1.109 53.758 54.840 0.044 0.000 0.836 90 L CB 1.733 43.801 42.059 0.016 0.000 1.255 90 L HN 0.439 nan 8.230 nan 0.000 0.404 91 F N 6.629 126.554 119.950 -0.041 0.000 2.436 91 F HA 0.786 5.312 4.527 -0.002 0.000 0.340 91 F C -0.779 174.965 175.800 -0.094 0.000 1.113 91 F CA -0.503 57.459 58.000 -0.064 0.000 1.022 91 F CB 1.595 40.576 39.000 -0.033 0.000 1.128 91 F HN 0.427 nan 8.300 nan 0.000 0.466 92 V N 4.737 123.934 119.914 -1.194 0.000 2.789 92 V HA 0.555 4.675 4.120 -0.001 0.000 0.311 92 V C -2.379 172.812 176.094 -1.506 0.000 1.073 92 V CA -1.856 59.839 62.300 -1.009 0.000 0.921 92 V CB 1.745 33.177 31.823 -0.652 0.000 1.009 92 V HN 0.621 nan 8.190 nan 0.000 0.426 93 P HA 0.039 nan 4.420 nan 0.000 0.228 93 P C 0.543 177.443 177.300 -0.667 0.000 1.151 93 P CA 1.271 63.925 63.100 -0.743 0.000 0.770 93 P CB 0.340 31.787 31.700 -0.421 0.000 0.786 94 T N -2.406 111.614 114.554 -0.889 0.000 2.907 94 T HA 0.319 4.669 4.350 -0.001 0.000 0.344 94 T C -0.758 173.556 174.700 -0.643 0.000 1.675 94 T CA -0.513 61.232 62.100 -0.592 0.000 1.076 94 T CB -0.146 68.593 68.868 -0.214 0.000 1.483 94 T HN -0.349 nan 8.240 nan 0.000 0.487 95 F N 1.555 121.280 119.950 -0.375 0.000 2.789 95 F HA 0.449 4.975 4.527 -0.002 0.000 0.300 95 F C 0.563 176.105 175.800 -0.430 0.000 1.132 95 F CA -0.295 57.440 58.000 -0.441 0.000 1.404 95 F CB 0.097 38.744 39.000 -0.589 0.000 1.114 95 F HN 0.361 nan 8.300 nan 0.000 0.584 96 F N 0.293 120.346 119.950 0.172 0.000 2.379 96 F HA 0.589 5.116 4.527 -0.000 0.000 0.332 96 F C 0.810 176.757 175.800 0.245 0.000 1.096 96 F CA -0.726 57.379 58.000 0.175 0.000 1.105 96 F CB 0.848 39.921 39.000 0.122 0.000 1.189 96 F HN -0.039 nan 8.300 nan 0.000 0.515 97 G N 0.758 109.790 108.800 0.387 0.000 3.067 97 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 97 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 97 G C 0.361 175.383 174.900 0.204 0.000 1.119 97 G CA -0.450 44.820 45.100 0.282 0.000 0.790 97 G HN 1.016 nan 8.290 nan 0.000 0.605 98 S N 0.941 116.722 115.700 0.136 0.000 2.469 98 S HA -0.158 4.311 4.470 -0.001 0.000 0.238 98 S C 1.811 176.416 174.600 0.009 0.000 0.998 98 S CA 1.821 60.070 58.200 0.081 0.000 0.957 98 S CB -0.224 63.026 63.200 0.082 0.000 0.764 98 S HN 1.383 nan 8.310 nan 0.000 0.514 99 Y N 1.711 121.916 120.300 -0.158 0.000 2.133 99 Y HA -0.100 4.450 4.550 -0.000 0.000 0.287 99 Y C 1.897 177.593 175.900 -0.340 0.000 1.134 99 Y CA 1.354 59.260 58.100 -0.322 0.000 1.133 99 Y CB -0.647 37.513 38.460 -0.501 0.000 0.987 99 Y HN 0.217 nan 8.280 nan 0.000 0.502 100 Y N -0.247 120.035 120.300 -0.030 0.000 2.314 100 Y HA 0.036 4.584 4.550 -0.002 0.000 0.293 100 Y C 2.658 178.482 175.900 -0.127 0.000 1.129 100 Y CA 1.001 59.018 58.100 -0.138 0.000 1.201 100 Y CB -1.044 37.383 38.460 -0.056 0.000 0.999 100 Y HN 0.198 nan 8.280 nan 0.000 0.541 101 G N -0.931 107.902 108.800 0.055 0.000 2.422 101 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 101 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 101 G C 1.734 176.611 174.900 -0.039 0.000 1.146 101 G CA 1.585 46.703 45.100 0.029 0.000 0.769 101 G HN 0.325 nan 8.290 nan 0.000 0.547 102 T N 1.363 115.849 114.554 -0.113 0.000 2.746 102 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 102 T C 2.378 176.973 174.700 -0.174 0.000 1.039 102 T CA 0.972 62.980 62.100 -0.153 0.000 1.142 102 T CB -0.137 68.590 68.868 -0.235 0.000 0.866 102 T HN 0.268 nan 8.240 nan 0.000 0.444 103 I N 0.742 121.173 120.570 -0.231 0.000 2.252 103 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 103 I C 2.231 178.287 176.117 -0.102 0.000 1.102 103 I CA 1.150 62.334 61.300 -0.193 0.000 1.385 103 I CB -0.437 37.435 38.000 -0.213 0.000 1.064 103 I HN 0.198 nan 8.210 nan 0.000 0.414 104 L N 0.585 121.773 121.223 -0.057 0.000 2.017 104 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 104 L C 2.656 179.511 176.870 -0.026 0.000 1.073 104 L CA 1.468 56.299 54.840 -0.015 0.000 0.745 104 L CB -0.702 41.380 42.059 0.038 0.000 0.894 104 L HN 0.223 nan 8.230 nan 0.000 0.432 105 K N -0.247 120.132 120.400 -0.036 0.000 2.009 105 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 105 K C 2.309 178.877 176.600 -0.053 0.000 1.049 105 K CA 1.381 57.646 56.287 -0.036 0.000 0.929 105 K CB 0.020 32.502 32.500 -0.031 0.000 0.714 105 K HN 0.187 nan 8.250 nan 0.000 0.440 106 Q N 0.119 119.872 119.800 -0.079 0.000 2.124 106 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 106 Q C 2.120 178.064 176.000 -0.094 0.000 0.977 106 Q CA 1.845 57.589 55.803 -0.099 0.000 0.850 106 Q CB -0.503 28.155 28.738 -0.133 0.000 0.901 106 Q HN 0.426 nan 8.270 nan 0.000 0.429 107 T N 1.116 115.623 114.554 -0.079 0.000 2.737 107 T HA -0.160 4.189 4.350 -0.001 0.000 0.265 107 T C 1.482 176.158 174.700 -0.040 0.000 1.038 107 T CA 1.541 63.605 62.100 -0.060 0.000 1.144 107 T CB -0.386 68.457 68.868 -0.041 0.000 0.866 107 T HN 0.335 nan 8.240 nan 0.000 0.434 108 D N 0.703 121.084 120.400 -0.032 0.000 2.123 108 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 108 D C 1.992 178.267 176.300 -0.042 0.000 0.992 108 D CA 0.734 54.718 54.000 -0.026 0.000 0.833 108 D CB -0.390 40.399 40.800 -0.018 0.000 0.954 108 D HN 0.086 nan 8.370 nan 0.000 0.455 109 L N 0.767 121.961 121.223 -0.049 0.000 1.989 109 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 109 L C 2.214 179.051 176.870 -0.055 0.000 1.071 109 L CA 1.750 56.559 54.840 -0.053 0.000 0.749 109 L CB -0.800 41.225 42.059 -0.058 0.000 0.890 109 L HN 0.046 nan 8.230 nan 0.000 0.431 110 E N -0.655 119.504 120.200 -0.069 0.000 2.153 110 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 110 E C 2.368 178.961 176.600 -0.011 0.000 0.988 110 E CA 1.003 57.366 56.400 -0.061 0.000 0.811 110 E CB -0.278 29.345 29.700 -0.129 0.000 0.746 110 E HN 0.470 nan 8.360 nan 0.000 0.466 111 L N 0.132 121.341 121.223 -0.023 0.000 2.109 111 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 111 L C 2.625 179.439 176.870 -0.092 0.000 1.086 111 L CA 0.684 55.510 54.840 -0.023 0.000 0.760 111 L CB -0.173 41.883 42.059 -0.005 0.000 0.910 111 L HN 0.023 nan 8.230 nan 0.000 0.437 112 R N 0.704 121.142 120.500 -0.103 0.000 2.081 112 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 112 R C 2.225 178.412 176.300 -0.189 0.000 1.131 112 R CA 1.591 57.607 56.100 -0.140 0.000 0.960 112 R CB -0.591 29.651 30.300 -0.097 0.000 0.856 112 R HN 0.307 nan 8.270 nan 0.000 0.436 113 A N -0.055 122.684 122.820 -0.135 0.000 1.986 113 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 113 A C 1.694 179.093 177.584 -0.308 0.000 1.171 113 A CA 1.768 53.714 52.037 -0.151 0.000 0.640 113 A CB -0.546 18.469 19.000 0.025 0.000 0.811 113 A HN 0.317 nan 8.150 nan 0.000 0.451 114 V N -5.390 114.385 119.914 -0.233 0.000 3.177 114 V HA 0.279 4.399 4.120 -0.001 0.000 0.342 114 V C 0.380 176.322 176.094 -0.252 0.000 1.379 114 V CA 0.012 62.167 62.300 -0.243 0.000 1.191 114 V CB -1.627 30.156 31.823 -0.068 0.000 1.167 114 V HN 0.594 nan 8.190 nan 0.000 0.471 115 H N -0.103 118.904 119.070 -0.105 0.000 2.741 115 H HA -0.148 4.405 4.556 -0.006 0.000 0.305 115 H C 0.513 175.722 175.328 -0.198 0.000 1.169 115 H CA 1.316 57.278 56.048 -0.143 0.000 1.144 115 H CB -1.037 28.666 29.762 -0.099 0.000 1.397 115 H HN 0.703 nan 8.280 nan 0.000 0.409 116 R N -0.669 119.725 120.500 -0.177 0.000 2.912 116 R HA 0.582 4.921 4.340 -0.001 0.000 0.262 116 R C -0.311 175.851 176.300 -0.230 0.000 1.057 116 R CA -0.905 55.102 56.100 -0.155 0.000 0.981 116 R CB 1.590 31.765 30.300 -0.209 0.000 1.201 116 R HN 0.123 nan 8.270 nan 0.000 0.484 117 H N -1.032 118.032 119.070 -0.010 0.000 2.676 117 H HA 0.552 5.106 4.556 -0.003 0.000 0.352 117 H C -1.086 174.256 175.328 0.023 0.000 1.193 117 H CA -0.816 55.237 56.048 0.008 0.000 1.243 117 H CB 1.734 31.500 29.762 0.006 0.000 1.751 117 H HN 0.127 nan 8.280 nan 0.000 0.567 118 V N 1.704 121.713 119.914 0.159 0.000 2.588 118 V HA 0.465 4.585 4.120 -0.001 0.000 0.304 118 V C -1.160 174.986 176.094 0.086 0.000 1.042 118 V CA -0.640 61.718 62.300 0.097 0.000 0.877 118 V CB 1.573 33.433 31.823 0.061 0.000 0.996 118 V HN 0.523 nan 8.190 nan 0.000 0.425 119 V N 7.364 127.317 119.914 0.065 0.000 2.398 119 V HA 0.519 4.638 4.120 -0.001 0.000 0.286 119 V C -0.086 176.051 176.094 0.073 0.000 1.026 119 V CA -0.319 62.015 62.300 0.055 0.000 0.868 119 V CB 1.829 33.662 31.823 0.017 0.000 0.982 119 V HN 0.720 nan 8.190 nan 0.000 0.443 120 V N 3.974 123.953 119.914 0.109 0.000 2.630 120 V HA 0.925 5.045 4.120 -0.001 0.000 0.305 120 V C 0.239 176.435 176.094 0.169 0.000 1.046 120 V CA -0.415 61.965 62.300 0.133 0.000 0.934 120 V CB 1.741 33.699 31.823 0.225 0.000 1.003 120 V HN 1.006 nan 8.190 nan 0.000 0.451 121 A N 2.227 125.109 122.820 0.104 0.000 2.486 121 A HA 0.850 5.169 4.320 -0.001 0.000 0.300 121 A C -0.563 176.970 177.584 -0.086 0.000 1.048 121 A CA -0.422 51.706 52.037 0.152 0.000 0.696 121 A CB 2.276 21.461 19.000 0.309 0.000 1.278 121 A HN 0.764 nan 8.150 nan 0.000 0.405 122 T N 0.067 114.549 114.554 -0.120 0.000 2.864 122 T HA 0.670 5.020 4.350 -0.001 0.000 0.289 122 T C 0.430 175.146 174.700 0.027 0.000 1.082 122 T CA 0.234 62.102 62.100 -0.387 0.000 1.009 122 T CB 1.331 69.786 68.868 -0.688 0.000 1.234 122 T HN 1.608 nan 8.240 nan 0.000 0.526 123 G N 0.746 109.567 108.800 0.036 0.000 2.343 123 G HA2 0.465 4.425 3.960 -0.001 0.000 0.254 123 G HA3 0.465 4.425 3.960 -0.001 0.000 0.254 123 G C -0.176 174.754 174.900 0.050 0.000 1.277 123 G CA -0.134 45.045 45.100 0.131 0.000 0.909 123 G HN 0.861 nan 8.290 nan 0.000 0.502 124 C N 0.863 120.187 119.300 0.040 0.000 2.889 124 C HA 1.026 5.485 4.460 -0.001 0.000 0.307 124 C C 0.822 175.808 174.990 -0.006 0.000 1.251 124 C CA 0.445 59.471 59.018 0.013 0.000 1.593 124 C CB 1.074 28.809 27.740 -0.009 0.000 2.104 124 C HN 1.683 nan 8.230 nan 0.000 0.476 125 G N 1.791 110.587 108.800 -0.007 0.000 2.660 125 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.247 125 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.247 125 G C -0.038 174.858 174.900 -0.007 0.000 1.328 125 G CA 0.288 45.379 45.100 -0.015 0.000 0.884 125 G HN 1.060 nan 8.290 nan 0.000 0.531 126 E N -0.701 119.493 120.200 -0.011 0.000 2.465 126 E HA 0.480 4.830 4.350 -0.001 0.000 0.195 126 E C 1.023 177.618 176.600 -0.009 0.000 1.028 126 E CA 0.457 56.852 56.400 -0.007 0.000 0.899 126 E CB 0.241 29.937 29.700 -0.008 0.000 1.032 126 E HN 0.466 nan 8.360 nan 0.000 0.468 127 S N 1.159 116.852 115.700 -0.012 0.000 2.641 127 S HA 0.140 4.610 4.470 -0.001 0.000 0.261 127 S C 0.494 175.089 174.600 -0.009 0.000 1.257 127 S CA -0.149 58.043 58.200 -0.014 0.000 0.983 127 S CB 0.924 64.111 63.200 -0.022 0.000 0.990 127 S HN 0.503 nan 8.310 nan 0.000 0.572 128 T N -0.550 113.997 114.554 -0.012 0.000 2.860 128 T HA 0.217 4.567 4.350 -0.001 0.000 0.299 128 T C -2.160 172.540 174.700 -0.000 0.000 1.045 128 T CA -1.394 60.703 62.100 -0.005 0.000 1.071 128 T CB 0.124 68.986 68.868 -0.011 0.000 0.985 128 T HN 0.158 nan 8.240 nan 0.000 0.537 129 P HA -0.152 nan 4.420 nan 0.000 0.216 129 P C 1.755 179.063 177.300 0.013 0.000 1.154 129 P CA 1.130 64.246 63.100 0.026 0.000 0.865 129 P CB 0.018 31.743 31.700 0.043 0.000 0.789 130 R N 0.129 120.629 120.500 0.000 0.000 2.070 130 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 130 R C 2.037 178.295 176.300 -0.069 0.000 1.138 130 R CA 1.556 57.635 56.100 -0.035 0.000 0.936 130 R CB -0.603 29.650 30.300 -0.079 0.000 0.839 130 R HN 0.056 nan 8.270 nan 0.000 0.429 131 E N 0.686 120.848 120.200 -0.063 0.000 2.204 131 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 131 E C 1.999 178.563 176.600 -0.061 0.000 0.990 131 E CA 1.088 57.449 56.400 -0.065 0.000 0.821 131 E CB -0.025 29.644 29.700 -0.051 0.000 0.750 131 E HN 0.541 nan 8.360 nan 0.000 0.477 132 Q N -0.231 119.546 119.800 -0.038 0.000 2.167 132 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 132 Q C 2.043 178.013 176.000 -0.049 0.000 0.970 132 Q CA 1.211 57.005 55.803 -0.015 0.000 0.855 132 Q CB -0.010 28.746 28.738 0.030 0.000 0.911 132 Q HN 0.197 nan 8.270 nan 0.000 0.438 133 A N 0.487 123.229 122.820 -0.130 0.000 1.930 133 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 133 A C 1.941 179.242 177.584 -0.471 0.000 1.176 133 A CA 0.648 52.387 52.037 -0.497 0.000 0.632 133 A CB -0.250 18.503 19.000 -0.411 0.000 0.819 133 A HN 0.197 nan 8.150 nan 0.000 0.445 134 L N 0.373 121.453 121.223 -0.237 0.000 2.017 134 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 134 L C 2.403 179.201 176.870 -0.119 0.000 1.073 134 L CA 2.143 56.888 54.840 -0.159 0.000 0.745 134 L CB -1.668 40.333 42.059 -0.097 0.000 0.894 134 L HN 0.544 nan 8.230 nan 0.000 0.432 135 E N -0.331 119.814 120.200 -0.093 0.000 2.077 135 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 135 E C 2.241 178.836 176.600 -0.008 0.000 0.989 135 E CA 1.182 57.556 56.400 -0.044 0.000 0.800 135 E CB -0.116 29.554 29.700 -0.051 0.000 0.746 135 E HN 0.476 nan 8.360 nan 0.000 0.452 136 A N 1.154 123.947 122.820 -0.044 0.000 1.877 136 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 136 A C 2.545 180.173 177.584 0.074 0.000 1.186 136 A CA 1.242 53.323 52.037 0.074 0.000 0.620 136 A CB -0.704 18.399 19.000 0.171 0.000 0.822 136 A HN 0.117 nan 8.150 nan 0.000 0.443 137 V N 0.018 119.844 119.914 -0.147 0.000 2.343 137 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 137 V C 2.580 178.670 176.094 -0.006 0.000 1.051 137 V CA 2.146 64.389 62.300 -0.096 0.000 1.036 137 V CB -0.854 30.861 31.823 -0.180 0.000 0.654 137 V HN 0.505 nan 8.190 nan 0.000 0.451 138 R N -1.075 119.434 120.500 0.015 0.000 2.152 138 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 138 R C 2.193 178.565 176.300 0.120 0.000 1.117 138 R CA 1.569 57.702 56.100 0.054 0.000 0.981 138 R CB -0.397 29.932 30.300 0.048 0.000 0.870 138 R HN 0.516 nan 8.270 nan 0.000 0.451 139 F N 1.226 121.165 119.950 -0.018 0.000 2.234 139 F HA -0.062 4.466 4.527 0.001 0.000 0.299 139 F C 1.711 177.513 175.800 0.003 0.000 1.087 139 F CA 1.139 59.139 58.000 0.001 0.000 1.340 139 F CB -0.076 38.931 39.000 0.013 0.000 1.031 139 F HN -0.108 nan 8.300 nan 0.000 0.500 140 L N -0.471 120.737 121.223 -0.024 0.000 2.072 140 L HA -0.175 4.164 4.340 -0.001 0.000 0.205 140 L C 2.462 179.245 176.870 -0.146 0.000 1.079 140 L CA 1.115 55.874 54.840 -0.134 0.000 0.752 140 L CB -0.606 41.426 42.059 -0.046 0.000 0.906 140 L HN 0.077 nan 8.230 nan 0.000 0.436 141 I N -0.018 120.496 120.570 -0.094 0.000 2.286 141 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 141 I C 2.538 178.646 176.117 -0.015 0.000 1.115 141 I CA 1.388 62.653 61.300 -0.058 0.000 1.392 141 I CB -0.766 37.236 38.000 0.004 0.000 1.065 141 I HN 0.290 nan 8.210 nan 0.000 0.418 142 G N 0.474 109.253 108.800 -0.036 0.000 2.443 142 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 142 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 142 G C 1.702 176.553 174.900 -0.081 0.000 1.131 142 G CA 0.298 45.379 45.100 -0.032 0.000 0.775 142 G HN 0.187 nan 8.290 nan 0.000 0.547 143 R N 0.650 121.053 120.500 -0.162 0.000 2.313 143 R HA 0.057 4.396 4.340 -0.001 0.000 0.199 143 R C 0.268 176.523 176.300 -0.076 0.000 0.958 143 R CA 0.092 56.095 56.100 -0.162 0.000 1.047 143 R CB -0.442 29.701 30.300 -0.261 0.000 0.955 143 R HN 0.160 nan 8.270 nan 0.000 0.481 144 D N -0.645 119.736 120.400 -0.031 0.000 2.716 144 D HA -0.188 4.451 4.640 -0.001 0.000 0.239 144 D C -0.780 175.545 176.300 0.041 0.000 1.125 144 D CA 0.793 54.810 54.000 0.029 0.000 0.681 144 D CB -1.853 38.958 40.800 0.018 0.000 1.070 144 D HN 0.284 nan 8.370 nan 0.000 0.432 145 C N 0.634 119.938 119.300 0.007 0.000 2.679 145 C HA -0.001 4.459 4.460 -0.001 0.000 0.417 145 C C 2.086 177.136 174.990 0.100 0.000 1.302 145 C CA -0.627 58.396 59.018 0.010 0.000 1.973 145 C CB 0.491 28.188 27.740 -0.071 0.000 2.715 145 C HN 0.337 nan 8.230 nan 0.000 0.628 146 D N 0.755 121.214 120.400 0.098 0.000 2.178 146 D HA 0.052 4.692 4.640 -0.001 0.000 0.201 146 D C 0.936 177.285 176.300 0.082 0.000 0.980 146 D CA 1.409 55.453 54.000 0.073 0.000 0.842 146 D CB 0.089 40.900 40.800 0.019 0.000 0.948 146 D HN 0.824 nan 8.370 nan 0.000 0.472 147 G N -0.917 107.900 108.800 0.028 0.000 2.692 147 G HA2 0.505 4.464 3.960 -0.001 0.000 0.291 147 G HA3 0.505 4.464 3.960 -0.001 0.000 0.291 147 G C -1.619 173.202 174.900 -0.132 0.000 1.423 147 G CA -0.447 44.657 45.100 0.006 0.000 0.843 147 G HN -0.055 nan 8.290 nan 0.000 0.486 148 V N 0.425 120.226 119.914 -0.188 0.000 2.577 148 V HA 0.520 4.640 4.120 -0.001 0.000 0.303 148 V C -0.294 175.726 176.094 -0.124 0.000 1.042 148 V CA -0.748 61.440 62.300 -0.187 0.000 0.872 148 V CB 1.687 33.332 31.823 -0.297 0.000 0.998 148 V HN 0.631 nan 8.190 nan 0.000 0.423 149 V N 5.416 125.293 119.914 -0.061 0.000 2.394 149 V HA 0.585 4.704 4.120 -0.001 0.000 0.282 149 V C -0.227 175.883 176.094 0.028 0.000 1.031 149 V CA -0.409 61.867 62.300 -0.040 0.000 0.881 149 V CB 1.737 33.549 31.823 -0.019 0.000 0.982 149 V HN 0.622 nan 8.190 nan 0.000 0.451 150 V N 6.411 126.355 119.914 0.051 0.000 2.638 150 V HA 0.577 4.697 4.120 -0.001 0.000 0.306 150 V C -0.555 175.719 176.094 0.301 0.000 1.052 150 V CA -0.520 61.912 62.300 0.220 0.000 0.885 150 V CB 2.092 34.070 31.823 0.259 0.000 0.999 150 V HN 0.779 nan 8.190 nan 0.000 0.424 151 I N 3.814 124.586 120.570 0.337 0.000 2.512 151 I HA 0.801 4.971 4.170 -0.001 0.000 0.287 151 I C -0.834 175.496 176.117 0.354 0.000 1.069 151 I CA 0.226 61.714 61.300 0.314 0.000 1.056 151 I CB 1.816 39.972 38.000 0.260 0.000 1.229 151 I HN 0.742 nan 8.210 nan 0.000 0.429 152 S N 4.471 120.353 115.700 0.304 0.000 2.560 152 S HA 0.310 4.779 4.470 -0.001 0.000 0.283 152 S C -0.539 174.169 174.600 0.180 0.000 1.141 152 S CA -0.573 57.763 58.200 0.226 0.000 0.902 152 S CB 0.675 64.043 63.200 0.280 0.000 1.104 152 S HN 0.902 nan 8.310 nan 0.000 0.454 153 H N 1.827 121.033 119.070 0.226 0.000 2.549 153 H HA 0.503 5.058 4.556 -0.001 0.000 0.279 153 H C 0.502 175.930 175.328 0.168 0.000 1.018 153 H CA 0.093 56.253 56.048 0.187 0.000 1.175 153 H CB 0.103 29.996 29.762 0.218 0.000 1.485 153 H HN 0.471 nan 8.280 nan 0.000 0.543 154 D N 0.593 121.038 120.400 0.075 0.000 2.327 154 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 154 D C 0.514 176.933 176.300 0.198 0.000 0.989 154 D CA 0.088 54.178 54.000 0.149 0.000 0.873 154 D CB 0.820 41.640 40.800 0.033 0.000 0.955 154 D HN 0.331 nan 8.370 nan 0.000 0.515 155 L N 1.474 122.784 121.223 0.145 0.000 2.439 155 L HA 0.084 4.423 4.340 -0.001 0.000 0.269 155 L C 0.343 177.387 176.870 0.290 0.000 1.179 155 L CA -0.021 54.900 54.840 0.136 0.000 0.828 155 L CB 0.413 42.498 42.059 0.044 0.000 1.106 155 L HN -0.056 nan 8.230 nan 0.000 0.467 156 H N 0.243 119.317 119.070 0.007 0.000 2.496 156 H HA 0.139 4.694 4.556 -0.001 0.000 0.342 156 H C 0.300 175.627 175.328 -0.002 0.000 1.170 156 H CA -0.943 55.113 56.048 0.013 0.000 1.274 156 H CB 0.986 30.756 29.762 0.014 0.000 1.538 156 H HN 0.498 nan 8.280 nan 0.000 0.542 157 D N 0.607 121.065 120.400 0.097 0.000 2.149 157 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 157 D C 1.808 178.146 176.300 0.064 0.000 1.001 157 D CA 1.738 55.766 54.000 0.046 0.000 0.849 157 D CB -0.020 40.789 40.800 0.015 0.000 0.939 157 D HN 0.837 nan 8.370 nan 0.000 0.449 158 E N 0.666 120.918 120.200 0.087 0.000 2.204 158 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 158 E C 0.970 177.615 176.600 0.076 0.000 0.990 158 E CA 1.176 57.622 56.400 0.076 0.000 0.821 158 E CB -0.090 29.653 29.700 0.072 0.000 0.750 158 E HN 0.193 nan 8.360 nan 0.000 0.477 159 D N 0.879 121.319 120.400 0.067 0.000 2.123 159 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 159 D C 2.001 178.332 176.300 0.051 0.000 0.976 159 D CA 0.660 54.685 54.000 0.041 0.000 0.831 159 D CB -0.125 40.681 40.800 0.010 0.000 0.974 159 D HN 0.194 nan 8.370 nan 0.000 0.469 160 L N 1.534 122.759 121.223 0.004 0.000 2.042 160 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 160 L C 1.879 178.877 176.870 0.213 0.000 1.076 160 L CA 1.509 56.282 54.840 -0.112 0.000 0.749 160 L CB -0.759 41.069 42.059 -0.386 0.000 0.893 160 L HN -0.015 nan 8.230 nan 0.000 0.432 161 D N -0.910 119.669 120.400 0.299 0.000 2.144 161 D HA -0.204 4.436 4.640 -0.001 0.000 0.200 161 D C 2.068 178.542 176.300 0.290 0.000 0.978 161 D CA 1.099 55.314 54.000 0.358 0.000 0.833 161 D CB 0.162 41.075 40.800 0.187 0.000 0.961 161 D HN 0.512 nan 8.370 nan 0.000 0.470 162 E N 0.686 121.000 120.200 0.190 0.000 2.028 162 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 162 E C 2.408 179.106 176.600 0.163 0.000 0.988 162 E CA 0.400 56.886 56.400 0.144 0.000 0.799 162 E CB -0.033 29.721 29.700 0.089 0.000 0.755 162 E HN 0.163 nan 8.360 nan 0.000 0.447 163 L N 0.041 121.368 121.223 0.174 0.000 2.083 163 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 163 L C 2.628 179.647 176.870 0.247 0.000 1.083 163 L CA 1.408 56.354 54.840 0.177 0.000 0.752 163 L CB -0.493 41.671 42.059 0.175 0.000 0.899 163 L HN 0.290 nan 8.230 nan 0.000 0.433 164 H N 0.551 119.764 119.070 0.239 0.000 2.389 164 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 164 H C 1.411 176.866 175.328 0.211 0.000 1.081 164 H CA 0.667 56.873 56.048 0.263 0.000 1.345 164 H CB 0.162 30.174 29.762 0.416 0.000 1.393 164 H HN 0.306 nan 8.280 nan 0.000 0.520 168 P HA -0.050 nan 4.420 nan 0.000 0.222 168 P C 0.270 177.450 177.300 -0.200 0.000 1.147 168 P CA 1.138 63.964 63.100 -0.457 0.000 0.790 168 P CB 0.516 32.058 31.700 -0.264 0.000 0.780 172 F N 6.012 125.995 119.950 0.056 0.000 2.444 172 F HA 0.751 5.279 4.527 0.002 0.000 0.342 172 F C 0.183 176.062 175.800 0.131 0.000 1.121 172 F CA -0.766 57.263 58.000 0.048 0.000 0.997 172 F CB 1.691 40.667 39.000 -0.041 0.000 1.130 172 F HN 0.310 nan 8.300 nan 0.000 0.454 173 L N 2.325 123.733 121.223 0.308 0.000 2.334 173 L HA 0.463 4.802 4.340 -0.001 0.000 0.275 173 L C 0.748 177.784 176.870 0.277 0.000 1.036 173 L CA -1.018 53.977 54.840 0.258 0.000 0.807 173 L CB 0.962 43.121 42.059 0.166 0.000 1.231 173 L HN 0.709 nan 8.230 nan 0.000 0.438 174 N N 0.949 119.814 118.700 0.274 0.000 2.713 174 N HA -0.234 4.505 4.740 -0.001 0.000 0.251 174 N C -0.656 175.024 175.510 0.283 0.000 1.117 174 N CA 1.578 54.816 53.050 0.313 0.000 0.770 174 N CB -0.389 38.309 38.487 0.352 0.000 1.137 174 N HN 0.844 nan 8.380 nan 0.000 0.566 175 R N -2.346 118.295 120.500 0.236 0.000 2.663 175 R HA 0.777 5.117 4.340 -0.001 0.000 0.267 175 R C -0.979 175.413 176.300 0.154 0.000 1.038 175 R CA -0.413 55.795 56.100 0.181 0.000 0.886 175 R CB 0.682 31.070 30.300 0.148 0.000 1.249 175 R HN 0.025 nan 8.270 nan 0.000 0.463 176 A N 1.445 124.332 122.820 0.113 0.000 2.313 176 A HA 0.598 4.918 4.320 -0.001 0.000 0.261 176 A C -1.038 176.635 177.584 0.148 0.000 1.090 176 A CA -0.270 51.828 52.037 0.101 0.000 0.807 176 A CB 0.295 19.326 19.000 0.051 0.000 1.055 176 A HN 0.596 nan 8.150 nan 0.000 0.492 177 F N 0.922 120.836 119.950 -0.059 0.000 2.971 177 F HA 0.261 4.787 4.527 -0.002 0.000 0.373 177 F C 0.241 176.001 175.800 -0.067 0.000 1.288 177 F CA -1.243 56.702 58.000 -0.092 0.000 1.204 177 F CB 0.655 39.649 39.000 -0.010 0.000 1.852 177 F HN 0.671 nan 8.300 nan 0.000 0.624 178 D N 2.192 122.416 120.400 -0.293 0.000 2.149 178 D HA -0.231 4.408 4.640 -0.001 0.000 0.194 178 D C 2.209 178.278 176.300 -0.385 0.000 1.001 178 D CA 1.675 55.511 54.000 -0.274 0.000 0.849 178 D CB -0.017 40.669 40.800 -0.190 0.000 0.939 178 D HN 0.536 nan 8.370 nan 0.000 0.449 179 A N -0.319 122.093 122.820 -0.679 0.000 2.024 179 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 179 A C 1.303 178.658 177.584 -0.380 0.000 1.164 179 A CA 0.802 52.515 52.037 -0.540 0.000 0.643 179 A CB -0.051 18.575 19.000 -0.624 0.000 0.806 179 A HN 0.240 nan 8.150 nan 0.000 0.451 180 L N -1.343 119.613 121.223 -0.446 0.000 2.440 180 L HA 0.362 4.701 4.340 -0.001 0.000 0.261 180 L C -2.298 174.630 176.870 0.097 0.000 1.382 180 L CA -1.228 53.609 54.840 -0.005 0.000 0.871 180 L CB 1.485 43.701 42.059 0.261 0.000 1.052 180 L HN -0.089 nan 8.230 nan 0.000 0.509 181 P HA -0.236 nan 4.420 nan 0.000 0.217 181 P C 0.610 177.821 177.300 -0.148 0.000 1.158 181 P CA 1.923 64.990 63.100 -0.055 0.000 0.887 181 P CB 0.108 31.758 31.700 -0.083 0.000 0.792 182 D N -1.295 118.990 120.400 -0.191 0.000 2.378 182 D HA 0.005 4.645 4.640 -0.001 0.000 0.227 182 D C 1.260 177.046 176.300 -0.857 0.000 1.012 182 D CA 0.566 54.274 54.000 -0.487 0.000 0.905 182 D CB -0.925 39.675 40.800 -0.332 0.000 0.895 182 D HN 0.149 nan 8.370 nan 0.000 0.532 183 A N -0.492 122.077 122.820 -0.418 0.000 2.275 183 A HA 0.220 4.539 4.320 -0.001 0.000 0.212 183 A C 1.023 178.574 177.584 -0.054 0.000 1.201 183 A CA -0.260 51.558 52.037 -0.365 0.000 0.843 183 A CB 0.067 19.129 19.000 0.103 0.000 0.873 183 A HN 0.190 nan 8.150 nan 0.000 0.492 184 S N -0.464 115.168 115.700 -0.114 0.000 2.478 184 S HA 0.701 5.170 4.470 -0.001 0.000 0.312 184 S C -1.311 173.133 174.600 -0.261 0.000 1.094 184 S CA -0.436 57.781 58.200 0.029 0.000 1.081 184 S CB 0.257 63.516 63.200 0.098 0.000 1.007 184 S HN 0.181 nan 8.310 nan 0.000 0.475 185 F N 3.724 123.680 119.950 0.010 0.000 2.434 185 F HA 0.540 5.066 4.527 -0.003 0.000 0.355 185 F C 0.106 175.946 175.800 0.068 0.000 1.115 185 F CA -0.640 57.370 58.000 0.017 0.000 1.010 185 F CB 1.487 40.493 39.000 0.009 0.000 1.234 185 F HN 0.580 nan 8.300 nan 0.000 0.439 186 C N 6.467 125.847 119.300 0.135 0.000 2.609 186 C HA 0.670 5.129 4.460 -0.001 0.000 0.313 186 C C -2.205 172.809 174.990 0.039 0.000 1.175 186 C CA -1.631 57.457 59.018 0.117 0.000 1.434 186 C CB 1.432 29.242 27.740 0.116 0.000 2.005 186 C HN 0.654 nan 8.230 nan 0.000 0.471 187 P HA 0.210 nan 4.420 nan 0.000 0.279 187 P C -1.063 176.117 177.300 -0.201 0.000 1.282 187 P CA 0.032 63.064 63.100 -0.113 0.000 0.788 187 P CB 0.593 32.187 31.700 -0.176 0.000 1.139 188 D N -0.501 119.831 120.400 -0.113 0.000 2.483 188 D HA 0.026 4.666 4.640 -0.001 0.000 0.220 188 D C 1.120 177.424 176.300 0.006 0.000 1.173 188 D CA -0.172 53.805 54.000 -0.037 0.000 0.964 188 D CB -0.406 40.402 40.800 0.013 0.000 1.046 188 D HN 0.196 nan 8.370 nan 0.000 0.517 189 H N 2.110 121.275 119.070 0.158 0.000 2.423 189 H HA -0.063 4.492 4.556 -0.001 0.000 0.297 189 H C 1.878 177.321 175.328 0.192 0.000 1.075 189 H CA 0.778 56.959 56.048 0.221 0.000 1.342 189 H CB 0.327 30.189 29.762 0.167 0.000 1.395 189 H HN 0.428 nan 8.280 nan 0.000 0.530 190 R N 0.898 121.541 120.500 0.238 0.000 2.070 190 R HA -0.159 4.181 4.340 -0.001 0.000 0.233 190 R C 2.426 178.821 176.300 0.158 0.000 1.137 190 R CA 1.601 57.805 56.100 0.174 0.000 0.945 190 R CB 0.045 30.417 30.300 0.120 0.000 0.845 190 R HN 0.062 nan 8.270 nan 0.000 0.430 191 R N 0.162 120.740 120.500 0.130 0.000 2.120 191 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 191 R C 2.033 178.412 176.300 0.132 0.000 1.123 191 R CA 1.955 58.116 56.100 0.102 0.000 0.975 191 R CB -1.066 29.276 30.300 0.070 0.000 0.866 191 R HN 0.395 nan 8.270 nan 0.000 0.446 192 G N -0.893 108.034 108.800 0.211 0.000 2.421 192 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 192 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 192 G C 1.547 176.672 174.900 0.376 0.000 1.171 192 G CA 0.650 45.927 45.100 0.294 0.000 0.775 192 G HN 0.516 nan 8.290 nan 0.000 0.543 193 G N 0.335 109.355 108.800 0.367 0.000 2.422 193 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 193 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 193 G C 1.519 176.481 174.900 0.103 0.000 1.146 193 G CA 1.191 46.433 45.100 0.237 0.000 0.769 193 G HN 0.545 nan 8.290 nan 0.000 0.547 194 E N 0.123 120.377 120.200 0.090 0.000 2.058 194 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 194 E C 2.473 179.063 176.600 -0.017 0.000 0.997 194 E CA 0.801 57.211 56.400 0.016 0.000 0.801 194 E CB -0.245 29.479 29.700 0.039 0.000 0.746 194 E HN 0.452 nan 8.360 nan 0.000 0.450 195 L N 0.314 121.546 121.223 0.015 0.000 2.083 195 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 195 L C 2.682 179.531 176.870 -0.036 0.000 1.083 195 L CA 0.937 55.777 54.840 -0.000 0.000 0.752 195 L CB -0.479 41.591 42.059 0.019 0.000 0.899 195 L HN 0.245 nan 8.230 nan 0.000 0.433 196 A N 0.125 122.895 122.820 -0.083 0.000 1.877 196 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 196 A C 2.549 180.048 177.584 -0.142 0.000 1.186 196 A CA 1.731 53.643 52.037 -0.209 0.000 0.620 196 A CB -0.684 17.865 19.000 -0.751 0.000 0.822 196 A HN 0.387 nan 8.150 nan 0.000 0.443 197 A N -0.146 122.581 122.820 -0.155 0.000 1.877 197 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 197 A C 2.516 179.970 177.584 -0.216 0.000 1.186 197 A CA 2.125 53.955 52.037 -0.344 0.000 0.620 197 A CB -1.071 17.459 19.000 -0.784 0.000 0.822 197 A HN 1.089 nan 8.150 nan 0.000 0.443 198 A N -0.927 121.805 122.820 -0.147 0.000 1.933 198 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 198 A C 2.287 179.854 177.584 -0.030 0.000 1.175 198 A CA 2.312 54.290 52.037 -0.098 0.000 0.628 198 A CB -1.256 17.720 19.000 -0.040 0.000 0.814 198 A HN 0.450 nan 8.150 nan 0.000 0.444 199 T N 0.616 115.179 114.554 0.015 0.000 2.674 199 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 199 T C 1.841 176.665 174.700 0.208 0.000 1.039 199 T CA 1.556 63.728 62.100 0.121 0.000 1.150 199 T CB -0.427 68.488 68.868 0.079 0.000 0.864 199 T HN 0.381 nan 8.240 nan 0.000 0.427 200 L N 0.142 121.427 121.223 0.104 0.000 2.017 200 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 200 L C 2.547 179.537 176.870 0.200 0.000 1.073 200 L CA 1.327 56.259 54.840 0.154 0.000 0.745 200 L CB -0.599 41.502 42.059 0.070 0.000 0.894 200 L HN 0.241 nan 8.230 nan 0.000 0.432 201 I N -0.261 120.314 120.570 0.008 0.000 2.286 201 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 201 I C 2.349 178.423 176.117 -0.071 0.000 1.115 201 I CA 1.306 62.547 61.300 -0.098 0.000 1.392 201 I CB -0.269 37.495 38.000 -0.393 0.000 1.065 201 I HN 0.282 nan 8.210 nan 0.000 0.418 202 E N -0.329 119.841 120.200 -0.049 0.000 2.268 202 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 202 E C 1.245 177.752 176.600 -0.156 0.000 0.995 202 E CA 0.659 57.004 56.400 -0.092 0.000 0.836 202 E CB -0.054 29.589 29.700 -0.095 0.000 0.763 202 E HN 0.584 nan 8.360 nan 0.000 0.491 203 H N -0.750 118.337 119.070 0.028 0.000 2.538 203 H HA 0.131 4.686 4.556 -0.001 0.000 0.286 203 H C 1.166 176.413 175.328 -0.135 0.000 1.035 203 H CA 0.631 56.693 56.048 0.024 0.000 1.169 203 H CB 0.779 30.641 29.762 0.166 0.000 1.417 203 H HN 0.332 nan 8.280 nan 0.000 0.567 204 G N 1.109 109.868 108.800 -0.069 0.000 2.179 204 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 204 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 204 G C 0.087 174.872 174.900 -0.190 0.000 0.977 204 G CA -0.162 44.851 45.100 -0.146 0.000 0.641 204 G HN 0.503 nan 8.290 nan 0.000 0.533 205 H N 0.291 119.386 119.070 0.043 0.000 2.767 205 H HA 0.381 4.936 4.556 -0.001 0.000 0.316 205 H C 1.259 176.603 175.328 0.026 0.000 1.059 205 H CA 0.085 56.161 56.048 0.048 0.000 1.461 205 H CB 1.032 30.841 29.762 0.078 0.000 1.475 205 H HN 0.132 nan 8.280 nan 0.000 0.531 206 R N 1.475 122.052 120.500 0.129 0.000 2.342 206 R HA 0.091 4.430 4.340 -0.001 0.000 0.204 206 R C 0.027 176.400 176.300 0.122 0.000 0.882 206 R CA 0.112 56.267 56.100 0.091 0.000 1.041 206 R CB 0.731 31.066 30.300 0.059 0.000 1.188 206 R HN 0.362 nan 8.270 nan 0.000 0.598 207 K N 2.061 122.555 120.400 0.158 0.000 2.347 207 K HA 0.419 4.739 4.320 -0.001 0.000 0.262 207 K C -0.191 176.559 176.600 0.249 0.000 1.052 207 K CA -0.147 56.249 56.287 0.182 0.000 0.946 207 K CB 1.317 33.914 32.500 0.162 0.000 1.220 207 K HN -0.016 nan 8.250 nan 0.000 0.450 208 L N 0.880 122.249 121.223 0.243 0.000 2.304 208 L HA 0.820 5.160 4.340 -0.001 0.000 0.268 208 L C -0.032 176.971 176.870 0.222 0.000 1.010 208 L CA -1.163 53.835 54.840 0.264 0.000 0.813 208 L CB 1.827 44.050 42.059 0.274 0.000 1.315 208 L HN 0.507 nan 8.230 nan 0.000 0.445 209 A N 0.559 123.442 122.820 0.106 0.000 2.556 209 A HA 0.891 5.211 4.320 -0.001 0.000 0.294 209 A C -1.443 176.092 177.584 -0.081 0.000 1.091 209 A CA -0.534 51.448 52.037 -0.091 0.000 0.704 209 A CB 2.071 20.701 19.000 -0.618 0.000 1.300 209 A HN 0.339 nan 8.150 nan 0.000 0.406 210 V N 1.452 121.304 119.914 -0.104 0.000 2.760 210 V HA 0.486 4.605 4.120 -0.001 0.000 0.309 210 V C -0.863 175.104 176.094 -0.212 0.000 1.077 210 V CA -0.185 62.002 62.300 -0.187 0.000 0.910 210 V CB 1.835 33.544 31.823 -0.190 0.000 1.008 210 V HN 0.737 nan 8.190 nan 0.000 0.424 211 I N 4.025 124.412 120.570 -0.306 0.000 2.390 211 I HA 0.470 4.639 4.170 -0.001 0.000 0.283 211 I C 0.420 176.320 176.117 -0.362 0.000 1.016 211 I CA 0.030 61.162 61.300 -0.280 0.000 1.151 211 I CB 1.802 39.648 38.000 -0.256 0.000 1.293 211 I HN 0.803 nan 8.210 nan 0.000 0.458 212 S N 4.657 120.173 115.700 -0.308 0.000 2.768 212 S HA 0.798 5.267 4.470 -0.001 0.000 0.300 212 S C 0.193 174.492 174.600 -0.501 0.000 1.122 212 S CA -0.500 57.482 58.200 -0.362 0.000 0.995 212 S CB 1.786 64.882 63.200 -0.173 0.000 1.195 212 S HN 0.540 nan 8.310 nan 0.000 0.547 213 G N 0.081 108.452 108.800 -0.715 0.000 2.532 213 G HA2 0.603 4.562 3.960 -0.001 0.000 0.291 213 G HA3 0.603 4.562 3.960 -0.001 0.000 0.291 213 G C -2.819 171.614 174.900 -0.778 0.000 1.349 213 G CA -2.009 42.289 45.100 -1.336 0.000 1.038 213 G HN 0.666 nan 8.290 nan 0.000 0.518 214 P HA 0.008 nan 4.420 nan 0.000 0.266 214 P C 0.303 177.505 177.300 -0.162 0.000 1.195 214 P CA 0.240 63.093 63.100 -0.411 0.000 0.768 214 P CB 0.566 32.102 31.700 -0.274 0.000 0.838 215 F N 0.927 120.765 119.950 -0.186 0.000 2.333 215 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 215 F C 2.281 178.017 175.800 -0.107 0.000 1.083 215 F CA 1.231 59.150 58.000 -0.135 0.000 1.395 215 F CB -0.423 38.517 39.000 -0.100 0.000 1.056 215 F HN 0.320 nan 8.300 nan 0.000 0.529 216 T N -2.156 112.448 114.554 0.083 0.000 3.148 216 T HA 0.293 4.643 4.350 -0.001 0.000 0.253 216 T C 0.645 175.355 174.700 0.016 0.000 1.134 216 T CA 0.124 62.238 62.100 0.024 0.000 1.051 216 T CB -0.222 68.653 68.868 0.012 0.000 0.959 216 T HN 0.111 nan 8.240 nan 0.000 0.525 217 A N 2.062 124.883 122.820 0.003 0.000 2.302 217 A HA 0.587 4.906 4.320 -0.001 0.000 0.295 217 A C 1.652 179.247 177.584 0.017 0.000 1.235 217 A CA -0.132 51.918 52.037 0.022 0.000 0.876 217 A CB 0.384 19.317 19.000 -0.112 0.000 1.133 217 A HN 0.431 nan 8.150 nan 0.000 0.533 218 S N 2.128 117.854 115.700 0.043 0.000 2.399 218 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 218 S C 1.240 175.849 174.600 0.015 0.000 1.022 218 S CA 1.483 59.702 58.200 0.031 0.000 0.983 218 S CB -0.414 62.816 63.200 0.050 0.000 0.803 218 S HN 0.800 nan 8.310 nan 0.000 0.480 219 D N 1.427 121.821 120.400 -0.011 0.000 2.219 219 D HA -0.174 4.466 4.640 -0.001 0.000 0.205 219 D C 1.818 177.950 176.300 -0.279 0.000 0.970 219 D CA 0.983 54.857 54.000 -0.211 0.000 0.851 219 D CB -0.837 39.778 40.800 -0.307 0.000 0.943 219 D HN 0.569 nan 8.370 nan 0.000 0.488 220 N N 0.921 119.549 118.700 -0.120 0.000 2.207 220 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 220 N C 1.990 177.462 175.510 -0.063 0.000 1.020 220 N CA 0.733 53.719 53.050 -0.107 0.000 0.858 220 N CB 0.251 38.682 38.487 -0.092 0.000 0.991 220 N HN 0.010 nan 8.380 nan 0.000 0.427 221 V N 1.593 121.491 119.914 -0.026 0.000 2.332 221 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 221 V C 1.988 178.102 176.094 0.033 0.000 1.055 221 V CA 1.704 64.001 62.300 -0.004 0.000 1.038 221 V CB -0.514 31.302 31.823 -0.012 0.000 0.651 221 V HN 0.319 nan 8.190 nan 0.000 0.450 222 E N -0.568 119.658 120.200 0.043 0.000 2.216 222 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 222 E C 2.400 179.075 176.600 0.125 0.000 0.988 222 E CA 0.546 57.003 56.400 0.095 0.000 0.834 222 E CB -0.095 29.684 29.700 0.131 0.000 0.772 222 E HN 0.443 nan 8.360 nan 0.000 0.479 223 R N 0.611 121.151 120.500 0.067 0.000 2.066 223 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 223 R C 2.149 178.536 176.300 0.144 0.000 1.131 223 R CA 1.068 57.205 56.100 0.062 0.000 0.955 223 R CB -0.099 30.076 30.300 -0.207 0.000 0.851 223 R HN 0.158 nan 8.270 nan 0.000 0.432 224 L N 0.406 121.701 121.223 0.121 0.000 2.056 224 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 224 L C 1.925 179.002 176.870 0.346 0.000 1.078 224 L CA 1.140 56.113 54.840 0.222 0.000 0.749 224 L CB -0.519 41.684 42.059 0.240 0.000 0.901 224 L HN 0.209 nan 8.230 nan 0.000 0.433 225 D N 0.454 121.003 120.400 0.248 0.000 2.092 225 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 225 D C 2.133 178.562 176.300 0.214 0.000 0.994 225 D CA 1.641 55.779 54.000 0.230 0.000 0.828 225 D CB -0.434 40.446 40.800 0.133 0.000 0.963 225 D HN 0.313 nan 8.370 nan 0.000 0.450 226 G N -0.362 108.544 108.800 0.178 0.000 2.422 226 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 226 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 226 G C 1.520 176.488 174.900 0.114 0.000 1.146 226 G CA 0.436 45.620 45.100 0.139 0.000 0.769 226 G HN 0.255 nan 8.290 nan 0.000 0.547 227 F N 0.922 120.836 119.950 -0.061 0.000 2.069 227 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 227 F C 2.165 177.817 175.800 -0.248 0.000 1.113 227 F CA 1.304 59.154 58.000 -0.250 0.000 1.214 227 F CB -0.236 38.526 39.000 -0.396 0.000 0.978 227 F HN 0.112 nan 8.300 nan 0.000 0.474 228 F N 0.641 120.679 119.950 0.147 0.000 2.407 228 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 228 F C 2.191 177.977 175.800 -0.025 0.000 1.097 228 F CA 0.975 58.990 58.000 0.025 0.000 1.422 228 F CB -0.863 38.203 39.000 0.111 0.000 1.067 228 F HN -0.009 nan 8.300 nan 0.000 0.539 229 D N 0.099 120.584 120.400 0.140 0.000 2.097 229 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 229 D C 2.179 178.499 176.300 0.033 0.000 0.984 229 D CA 1.224 55.273 54.000 0.081 0.000 0.826 229 D CB -0.330 40.510 40.800 0.067 0.000 0.973 229 D HN 0.208 nan 8.370 nan 0.000 0.460 230 E N 0.745 120.933 120.200 -0.020 0.000 2.110 230 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 230 E C 2.231 178.846 176.600 0.026 0.000 0.988 230 E CA 0.697 57.087 56.400 -0.017 0.000 0.804 230 E CB -0.303 29.332 29.700 -0.109 0.000 0.745 230 E HN 0.223 nan 8.360 nan 0.000 0.458 231 L N -0.234 120.921 121.223 -0.112 0.000 2.046 231 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 231 L C 2.514 179.428 176.870 0.073 0.000 1.077 231 L CA 1.172 55.976 54.840 -0.059 0.000 0.747 231 L CB -0.850 41.150 42.059 -0.099 0.000 0.896 231 L HN 0.233 nan 8.230 nan 0.000 0.432 232 A N 0.307 123.170 122.820 0.072 0.000 1.933 232 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 232 A C 2.334 179.929 177.584 0.019 0.000 1.175 232 A CA 1.351 53.421 52.037 0.055 0.000 0.628 232 A CB -0.487 18.544 19.000 0.051 0.000 0.814 232 A HN 0.337 nan 8.150 nan 0.000 0.444 233 R N -1.500 119.001 120.500 0.001 0.000 2.241 233 R HA -0.096 4.243 4.340 -0.001 0.000 0.224 233 R C 0.697 176.833 176.300 -0.274 0.000 1.101 233 R CA 1.291 57.322 56.100 -0.116 0.000 0.995 233 R CB -0.253 29.964 30.300 -0.138 0.000 0.870 233 R HN 0.713 nan 8.270 nan 0.000 0.463 234 H N -1.494 117.561 119.070 -0.026 0.000 2.542 234 H HA 0.231 4.787 4.556 -0.001 0.000 0.283 234 H C 0.785 176.108 175.328 -0.009 0.000 1.059 234 H CA 0.453 56.488 56.048 -0.021 0.000 1.162 234 H CB 1.156 30.898 29.762 -0.033 0.000 1.539 234 H HN 0.327 nan 8.280 nan 0.000 0.543 235 G N 1.077 109.908 108.800 0.051 0.000 2.147 235 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 235 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 235 G C -0.050 174.886 174.900 0.059 0.000 1.005 235 G CA 0.104 45.229 45.100 0.042 0.000 0.713 235 G HN 0.376 nan 8.290 nan 0.000 0.515 236 I N 1.102 121.718 120.570 0.076 0.000 2.355 236 I HA 0.573 4.742 4.170 -0.001 0.000 0.288 236 I C 0.794 176.966 176.117 0.092 0.000 0.999 236 I CA -0.713 60.638 61.300 0.084 0.000 1.163 236 I CB 1.694 39.747 38.000 0.089 0.000 1.316 236 I HN 0.267 nan 8.210 nan 0.000 0.454 237 A N 6.022 128.884 122.820 0.071 0.000 2.450 237 A HA 0.226 4.545 4.320 -0.001 0.000 0.255 237 A C 1.494 179.106 177.584 0.047 0.000 1.096 237 A CA -0.259 51.805 52.037 0.045 0.000 0.778 237 A CB 0.301 19.311 19.000 0.017 0.000 1.031 237 A HN 0.949 nan 8.150 nan 0.000 0.494 238 R N 1.498 121.981 120.500 -0.029 0.000 2.103 238 R HA -0.238 4.101 4.340 -0.001 0.000 0.242 238 R C 1.251 177.408 176.300 -0.237 0.000 1.142 238 R CA 2.543 58.475 56.100 -0.280 0.000 0.960 238 R CB -0.289 29.662 30.300 -0.581 0.000 0.858 238 R HN 0.919 nan 8.270 nan 0.000 0.439 239 D N -0.522 119.792 120.400 -0.144 0.000 2.309 239 D HA -0.130 4.509 4.640 -0.001 0.000 0.212 239 D C 1.382 177.668 176.300 -0.022 0.000 0.968 239 D CA 1.272 55.217 54.000 -0.092 0.000 0.882 239 D CB -0.151 40.607 40.800 -0.069 0.000 0.918 239 D HN 0.339 nan 8.370 nan 0.000 0.503 240 S N -0.758 114.955 115.700 0.021 0.000 2.556 240 S HA 0.207 4.677 4.470 -0.001 0.000 0.216 240 S C 0.459 175.122 174.600 0.104 0.000 0.970 240 S CA -0.664 57.570 58.200 0.058 0.000 0.912 240 S CB -0.028 63.210 63.200 0.063 0.000 0.790 240 S HN 0.055 nan 8.310 nan 0.000 0.504 241 V N 4.860 124.858 119.914 0.140 0.000 2.350 241 V HA 0.405 4.524 4.120 -0.001 0.000 0.276 241 V C -2.211 173.988 176.094 0.175 0.000 1.028 241 V CA -2.149 60.285 62.300 0.224 0.000 0.860 241 V CB 1.044 33.141 31.823 0.458 0.000 0.990 241 V HN 0.302 nan 8.190 nan 0.000 0.453 242 P HA 0.104 nan 4.420 nan 0.000 0.263 242 P C -1.004 176.338 177.300 0.070 0.000 1.195 242 P CA -0.054 63.089 63.100 0.071 0.000 0.762 242 P CB 1.039 32.760 31.700 0.034 0.000 0.799 243 L N 5.842 127.110 121.223 0.075 0.000 2.404 243 L HA 0.408 4.747 4.340 -0.001 0.000 0.272 243 L C -0.988 175.915 176.870 0.054 0.000 0.980 243 L CA -0.896 54.001 54.840 0.095 0.000 0.836 243 L CB 1.502 43.675 42.059 0.190 0.000 1.238 243 L HN 0.199 nan 8.230 nan 0.000 0.408 244 I N 4.002 124.553 120.570 -0.032 0.000 2.321 244 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 244 I C 0.537 176.550 176.117 -0.173 0.000 0.998 244 I CA -0.409 60.834 61.300 -0.095 0.000 1.227 244 I CB 1.516 39.439 38.000 -0.129 0.000 1.368 244 I HN 0.628 nan 8.210 nan 0.000 0.466 245 E N 4.116 124.138 120.200 -0.297 0.000 2.316 245 E HA 0.313 4.662 4.350 -0.001 0.000 0.275 245 E C -0.596 175.749 176.600 -0.426 0.000 1.029 245 E CA 0.122 56.174 56.400 -0.579 0.000 0.871 245 E CB 1.171 30.197 29.700 -1.124 0.000 1.022 245 E HN 0.667 nan 8.360 nan 0.000 0.418 246 S N 1.845 117.286 115.700 -0.431 0.000 2.971 246 S HA 0.250 4.719 4.470 -0.001 0.000 0.320 246 S C -0.927 173.434 174.600 -0.399 0.000 1.111 246 S CA -0.325 57.670 58.200 -0.342 0.000 0.870 246 S CB 0.866 63.902 63.200 -0.273 0.000 1.331 246 S HN 0.682 nan 8.310 nan 0.000 0.635 247 D N -0.488 119.737 120.400 -0.293 0.000 2.563 247 D HA 0.253 4.892 4.640 -0.001 0.000 0.237 247 D C 0.088 176.339 176.300 -0.081 0.000 1.282 247 D CA -0.188 53.667 54.000 -0.242 0.000 0.816 247 D CB -0.365 40.386 40.800 -0.081 0.000 1.066 247 D HN 0.334 nan 8.370 nan 0.000 0.501 248 F N 0.128 120.024 119.950 -0.090 0.000 2.748 248 F HA -0.270 4.256 4.527 -0.001 0.000 0.370 248 F C 0.793 176.589 175.800 -0.007 0.000 0.620 248 F CA 0.588 58.550 58.000 -0.062 0.000 1.233 248 F CB -2.244 36.745 39.000 -0.018 0.000 1.708 248 F HN 0.211 nan 8.300 nan 0.000 0.298 249 S N -0.335 115.458 115.700 0.155 0.000 2.672 249 S HA 0.629 5.099 4.470 -0.001 0.000 0.276 249 S C -1.372 173.261 174.600 0.054 0.000 1.207 249 S CA -0.897 57.365 58.200 0.103 0.000 1.002 249 S CB 2.290 65.530 63.200 0.067 0.000 0.998 249 S HN -0.147 nan 8.310 nan 0.000 0.542 250 P HA -0.165 nan 4.420 nan 0.000 0.214 250 P C 1.694 179.006 177.300 0.019 0.000 1.163 250 P CA 1.408 64.516 63.100 0.014 0.000 0.883 250 P CB -0.057 31.632 31.700 -0.018 0.000 0.788 251 E N -0.244 119.958 120.200 0.002 0.000 2.150 251 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 251 E C 2.218 178.848 176.600 0.051 0.000 0.985 251 E CA 1.874 58.288 56.400 0.022 0.000 0.814 251 E CB -1.666 28.028 29.700 -0.009 0.000 0.752 251 E HN 0.203 nan 8.360 nan 0.000 0.466 252 G N 1.458 110.266 108.800 0.013 0.000 2.421 252 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.216 252 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.216 252 G C 1.740 176.620 174.900 -0.034 0.000 1.171 252 G CA 0.950 46.036 45.100 -0.022 0.000 0.775 252 G HN 0.459 nan 8.290 nan 0.000 0.543 253 G N -0.337 108.452 108.800 -0.019 0.000 2.422 253 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 253 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 253 G C 1.637 176.517 174.900 -0.032 0.000 1.146 253 G CA 1.086 46.158 45.100 -0.047 0.000 0.769 253 G HN 0.419 nan 8.290 nan 0.000 0.547 254 Y N 1.923 122.167 120.300 -0.093 0.000 2.145 254 Y HA 0.030 4.579 4.550 -0.001 0.000 0.286 254 Y C 2.920 178.775 175.900 -0.076 0.000 1.145 254 Y CA 1.422 59.469 58.100 -0.088 0.000 1.148 254 Y CB -0.376 38.045 38.460 -0.065 0.000 0.981 254 Y HN 0.237 nan 8.280 nan 0.000 0.507 255 A N 0.207 123.030 122.820 0.005 0.000 1.933 255 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 255 A C 2.372 179.877 177.584 -0.131 0.000 1.175 255 A CA 1.738 53.733 52.037 -0.069 0.000 0.628 255 A CB -1.391 17.607 19.000 -0.004 0.000 0.814 255 A HN 0.579 nan 8.150 nan 0.000 0.444 256 A N -1.098 121.645 122.820 -0.129 0.000 1.930 256 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 256 A C 2.268 179.758 177.584 -0.157 0.000 1.175 256 A CA 2.106 54.057 52.037 -0.143 0.000 0.627 256 A CB -1.064 17.841 19.000 -0.158 0.000 0.815 256 A HN 0.412 nan 8.150 nan 0.000 0.443 257 T N -0.735 113.700 114.554 -0.199 0.000 2.777 257 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 257 T C 1.917 176.532 174.700 -0.142 0.000 1.040 257 T CA 1.551 63.535 62.100 -0.194 0.000 1.141 257 T CB -0.632 68.048 68.868 -0.314 0.000 0.868 257 T HN 0.576 nan 8.240 nan 0.000 0.444 258 C N 1.223 120.378 119.300 -0.241 0.000 2.432 258 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 258 C C 2.887 177.829 174.990 -0.080 0.000 1.249 258 C CA 0.661 59.570 59.018 -0.181 0.000 1.725 258 C CB -1.108 26.477 27.740 -0.259 0.000 2.028 258 C HN 0.615 nan 8.230 nan 0.000 0.477 259 Q N 0.154 119.903 119.800 -0.085 0.000 2.135 259 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 259 Q C 2.147 178.134 176.000 -0.022 0.000 0.981 259 Q CA 1.504 57.276 55.803 -0.051 0.000 0.856 259 Q CB -0.218 28.481 28.738 -0.065 0.000 0.902 259 Q HN 0.635 nan 8.270 nan 0.000 0.425 260 L N 0.448 121.656 121.223 -0.026 0.000 1.994 260 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 260 L C 2.041 178.980 176.870 0.115 0.000 1.071 260 L CA 1.652 56.498 54.840 0.009 0.000 0.745 260 L CB -0.523 41.498 42.059 -0.063 0.000 0.892 260 L HN 0.291 nan 8.230 nan 0.000 0.431 261 L N -0.707 120.606 121.223 0.149 0.000 2.083 261 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 261 L C 2.469 179.398 176.870 0.098 0.000 1.083 261 L CA 1.415 56.362 54.840 0.178 0.000 0.752 261 L CB -0.620 41.538 42.059 0.164 0.000 0.899 261 L HN 0.368 nan 8.230 nan 0.000 0.433 262 E N -0.225 120.008 120.200 0.055 0.000 2.150 262 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 262 E C 2.295 178.918 176.600 0.038 0.000 0.985 262 E CA 1.286 57.707 56.400 0.034 0.000 0.814 262 E CB -0.001 29.706 29.700 0.011 0.000 0.752 262 E HN 0.498 nan 8.360 nan 0.000 0.466 263 S N 0.429 116.158 115.700 0.048 0.000 2.447 263 S HA -0.137 4.332 4.470 -0.001 0.000 0.233 263 S C 1.030 175.666 174.600 0.061 0.000 1.006 263 S CA 0.717 58.945 58.200 0.047 0.000 0.957 263 S CB 0.073 63.301 63.200 0.047 0.000 0.773 263 S HN 0.055 nan 8.310 nan 0.000 0.507 264 K N -0.527 119.922 120.400 0.081 0.000 3.553 264 K HA -0.124 4.195 4.320 -0.001 0.000 0.303 264 K C 0.343 177.002 176.600 0.099 0.000 1.327 264 K CA 0.931 57.263 56.287 0.075 0.000 0.983 264 K CB -2.784 29.743 32.500 0.045 0.000 1.275 264 K HN 0.786 nan 8.250 nan 0.000 0.453 265 A N 2.914 125.815 122.820 0.135 0.000 2.548 265 A HA 0.279 4.598 4.320 -0.001 0.000 0.247 265 A C -1.391 176.341 177.584 0.246 0.000 1.067 265 A CA -0.421 51.714 52.037 0.164 0.000 0.757 265 A CB -0.205 18.889 19.000 0.157 0.000 0.996 265 A HN 0.078 nan 8.150 nan 0.000 0.504 266 P HA 0.529 nan 4.420 nan 0.000 0.275 266 P C -0.875 176.588 177.300 0.272 0.000 1.228 266 P CA 0.213 63.386 63.100 0.122 0.000 0.786 266 P CB 0.496 32.234 31.700 0.063 0.000 0.927 267 F N -1.718 118.256 119.950 0.039 0.000 2.714 267 F HA 0.385 4.911 4.527 -0.001 0.000 0.313 267 F C -0.052 175.775 175.800 0.044 0.000 1.104 267 F CA -0.507 57.528 58.000 0.058 0.000 1.005 267 F CB 0.322 39.365 39.000 0.072 0.000 1.268 267 F HN 0.308 nan 8.300 nan 0.000 0.449 268 T N -0.894 113.763 114.554 0.171 0.000 2.975 268 T HA 0.586 4.936 4.350 -0.001 0.000 0.257 268 T C 0.446 175.227 174.700 0.135 0.000 1.003 268 T CA 0.290 62.451 62.100 0.102 0.000 0.932 268 T CB 0.417 69.430 68.868 0.240 0.000 1.087 268 T HN 1.313 nan 8.240 nan 0.000 0.512 269 G N 1.363 110.294 108.800 0.218 0.000 2.687 269 G HA2 0.640 4.599 3.960 -0.001 0.000 0.301 269 G HA3 0.640 4.599 3.960 -0.001 0.000 0.301 269 G C -1.954 173.073 174.900 0.212 0.000 1.416 269 G CA -0.722 44.378 45.100 -0.000 0.000 1.005 269 G HN 0.350 nan 8.290 nan 0.000 0.509 270 L N 2.400 123.729 121.223 0.176 0.000 2.362 270 L HA 0.859 5.198 4.340 -0.001 0.000 0.275 270 L C -1.737 175.225 176.870 0.153 0.000 0.998 270 L CA -1.225 53.689 54.840 0.123 0.000 0.820 270 L CB 1.754 43.905 42.059 0.154 0.000 1.270 270 L HN 0.404 nan 8.230 nan 0.000 0.415 271 F N 5.515 125.391 119.950 -0.124 0.000 2.426 271 F HA 0.588 5.114 4.527 -0.001 0.000 0.348 271 F C -0.825 174.842 175.800 -0.222 0.000 1.124 271 F CA -1.257 56.626 58.000 -0.195 0.000 1.008 271 F CB 0.885 39.610 39.000 -0.459 0.000 1.139 271 F HN 0.515 nan 8.300 nan 0.000 0.452 272 C N 6.032 125.100 119.300 -0.386 0.000 2.303 272 C HA 0.588 5.048 4.460 -0.001 0.000 0.326 272 C C 1.636 176.191 174.990 -0.726 0.000 1.285 272 C CA -0.142 58.575 59.018 -0.502 0.000 1.675 272 C CB 0.371 27.992 27.740 -0.198 0.000 2.289 272 C HN 1.037 nan 8.230 nan 0.000 0.512 273 A N 3.271 125.641 122.820 -0.750 0.000 2.084 273 A HA -0.111 4.208 4.320 -0.001 0.000 0.221 273 A C 0.828 178.301 177.584 -0.185 0.000 1.161 273 A CA 1.991 53.685 52.037 -0.572 0.000 0.653 273 A CB -0.413 18.395 19.000 -0.320 0.000 0.802 273 A HN 1.002 nan 8.150 nan 0.000 0.457 274 N N -2.790 115.872 118.700 -0.064 0.000 2.710 274 N HA 0.143 4.882 4.740 -0.001 0.000 0.257 274 N C -0.873 174.639 175.510 0.004 0.000 1.327 274 N CA -0.269 52.775 53.050 -0.010 0.000 0.861 274 N CB 0.243 38.659 38.487 -0.118 0.000 1.532 274 N HN -0.148 nan 8.380 nan 0.000 0.499 275 D N 0.269 120.677 120.400 0.012 0.000 2.149 275 D HA -0.068 4.571 4.640 -0.001 0.000 0.198 275 D C 0.340 176.652 176.300 0.021 0.000 0.990 275 D CA 1.507 55.522 54.000 0.025 0.000 0.839 275 D CB -0.344 40.473 40.800 0.029 0.000 0.948 275 D HN 0.648 nan 8.370 nan 0.000 0.460 279 V N 1.219 121.127 119.914 -0.010 0.000 2.343 279 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 279 V C 2.582 178.668 176.094 -0.013 0.000 1.051 279 V CA 2.767 65.070 62.300 0.004 0.000 1.036 279 V CB -0.557 31.284 31.823 0.029 0.000 0.654 279 V HN 0.551 nan 8.190 nan 0.000 0.451 280 S N 0.018 115.711 115.700 -0.011 0.000 2.399 280 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 280 S C 2.191 176.763 174.600 -0.047 0.000 1.022 280 S CA 1.284 59.501 58.200 0.028 0.000 0.983 280 S CB -0.385 62.856 63.200 0.069 0.000 0.803 280 S HN 0.658 nan 8.310 nan 0.000 0.480 281 A N 1.481 124.184 122.820 -0.194 0.000 1.898 281 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 281 A C 2.038 179.231 177.584 -0.651 0.000 1.181 281 A CA 1.021 52.753 52.037 -0.507 0.000 0.620 281 A CB -0.654 18.044 19.000 -0.504 0.000 0.819 281 A HN 0.463 nan 8.150 nan 0.000 0.442 282 L N -0.865 120.191 121.223 -0.278 0.000 2.191 282 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 282 L C 3.030 179.897 176.870 -0.005 0.000 1.103 282 L CA 0.866 55.659 54.840 -0.079 0.000 0.769 282 L CB -0.560 41.511 42.059 0.019 0.000 0.908 282 L HN 0.465 nan 8.230 nan 0.000 0.438 283 A N 0.217 123.033 122.820 -0.007 0.000 1.873 283 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 283 A C 2.371 180.034 177.584 0.132 0.000 1.186 283 A CA 1.593 53.676 52.037 0.076 0.000 0.616 283 A CB -0.398 18.658 19.000 0.094 0.000 0.823 283 A HN 0.249 nan 8.150 nan 0.000 0.442 284 R N -0.279 120.275 120.500 0.091 0.000 2.066 284 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 284 R C 1.807 178.226 176.300 0.198 0.000 1.131 284 R CA 1.794 57.950 56.100 0.092 0.000 0.955 284 R CB -1.164 29.029 30.300 -0.178 0.000 0.851 284 R HN 0.581 nan 8.270 nan 0.000 0.432 285 F N 0.414 120.401 119.950 0.062 0.000 2.154 285 F HA -0.275 4.251 4.527 -0.001 0.000 0.301 285 F C 2.581 178.410 175.800 0.050 0.000 1.087 285 F CA 0.922 58.953 58.000 0.053 0.000 1.274 285 F CB -0.239 38.796 39.000 0.059 0.000 1.009 285 F HN 0.252 nan 8.300 nan 0.000 0.485 286 Q N 1.048 120.998 119.800 0.251 0.000 2.119 286 Q HA -0.200 4.139 4.340 -0.001 0.000 0.201 286 Q C 1.959 178.034 176.000 0.126 0.000 0.972 286 Q CA 1.486 57.383 55.803 0.156 0.000 0.847 286 Q CB -0.247 28.564 28.738 0.121 0.000 0.903 286 Q HN 0.537 nan 8.270 nan 0.000 0.433 287 Q N -0.300 119.583 119.800 0.138 0.000 2.226 287 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 287 Q C 1.743 177.804 176.000 0.101 0.000 0.975 287 Q CA 0.890 56.763 55.803 0.116 0.000 0.866 287 Q CB 0.142 28.965 28.738 0.143 0.000 0.915 287 Q HN 0.338 nan 8.270 nan 0.000 0.440 288 L N -1.175 120.119 121.223 0.117 0.000 2.640 288 L HA 0.269 4.609 4.340 -0.001 0.000 0.230 288 L C 0.946 177.850 176.870 0.057 0.000 1.123 288 L CA 0.190 55.081 54.840 0.085 0.000 0.900 288 L CB 0.365 42.481 42.059 0.096 0.000 1.146 288 L HN 0.329 nan 8.230 nan 0.000 0.484 289 G N 1.202 110.040 108.800 0.063 0.000 2.143 289 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.248 289 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.248 289 G C 0.173 175.077 174.900 0.008 0.000 0.991 289 G CA -0.189 44.932 45.100 0.035 0.000 0.689 289 G HN 0.311 nan 8.290 nan 0.000 0.522 290 I N 2.746 123.320 120.570 0.007 0.000 2.308 290 I HA 0.301 4.470 4.170 -0.001 0.000 0.293 290 I C 1.198 177.282 176.117 -0.056 0.000 1.078 290 I CA -0.065 61.176 61.300 -0.098 0.000 1.292 290 I CB 0.990 38.831 38.000 -0.265 0.000 1.423 290 I HN 0.340 nan 8.210 nan 0.000 0.493 291 S N 5.982 121.649 115.700 -0.054 0.000 2.564 291 S HA 0.517 4.987 4.470 -0.001 0.000 0.278 291 S C -0.308 174.288 174.600 -0.007 0.000 1.333 291 S CA -0.728 57.468 58.200 -0.007 0.000 1.048 291 S CB 1.553 64.749 63.200 -0.006 0.000 0.900 291 S HN 0.327 nan 8.310 nan 0.000 0.505 292 V N 4.178 124.126 119.914 0.057 0.000 2.525 292 V HA 0.401 4.521 4.120 -0.001 0.000 0.299 292 V C -1.619 174.513 176.094 0.063 0.000 1.034 292 V CA -1.460 60.889 62.300 0.082 0.000 0.863 292 V CB 1.931 33.861 31.823 0.179 0.000 0.999 292 V HN 0.885 nan 8.190 nan 0.000 0.423 293 P HA 0.086 nan 4.420 nan 0.000 0.249 293 P C 1.368 178.688 177.300 0.035 0.000 1.229 293 P CA 0.551 63.677 63.100 0.044 0.000 0.788 293 P CB 0.518 32.240 31.700 0.037 0.000 1.072 294 G N 2.247 111.059 108.800 0.020 0.000 2.764 294 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 294 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 294 G C 1.120 176.012 174.900 -0.014 0.000 1.259 294 G CA 1.379 46.481 45.100 0.004 0.000 0.793 294 G HN 0.217 nan 8.290 nan 0.000 0.633 295 D N -0.875 119.490 120.400 -0.059 0.000 2.277 295 D HA 0.147 4.787 4.640 -0.001 0.000 0.209 295 D C 0.555 176.773 176.300 -0.138 0.000 0.970 295 D CA 0.436 54.370 54.000 -0.110 0.000 0.874 295 D CB 0.730 41.424 40.800 -0.175 0.000 0.982 295 D HN 0.162 nan 8.370 nan 0.000 0.504 296 V N 0.730 120.563 119.914 -0.134 0.000 2.686 296 V HA 0.265 4.384 4.120 -0.001 0.000 0.306 296 V C -0.350 175.754 176.094 0.016 0.000 1.065 296 V CA -0.751 61.488 62.300 -0.101 0.000 0.894 296 V CB 2.321 33.983 31.823 -0.268 0.000 1.004 296 V HN -0.152 nan 8.190 nan 0.000 0.424 297 S N 3.066 118.758 115.700 -0.014 0.000 2.480 297 S HA 0.706 5.175 4.470 -0.001 0.000 0.286 297 S C -0.393 174.220 174.600 0.022 0.000 1.180 297 S CA -0.470 57.701 58.200 -0.047 0.000 1.075 297 S CB 1.523 64.576 63.200 -0.245 0.000 0.996 297 S HN 0.490 nan 8.310 nan 0.000 0.487 298 V N 4.774 124.736 119.914 0.080 0.000 2.540 298 V HA 0.559 4.678 4.120 -0.001 0.000 0.302 298 V C -0.389 175.761 176.094 0.093 0.000 1.035 298 V CA -0.680 61.697 62.300 0.127 0.000 0.873 298 V CB 1.617 33.548 31.823 0.179 0.000 0.992 298 V HN 0.848 nan 8.190 nan 0.000 0.428 299 I N 3.064 123.714 120.570 0.133 0.000 2.498 299 I HA 0.834 5.003 4.170 -0.001 0.000 0.290 299 I C 0.559 176.823 176.117 0.244 0.000 1.032 299 I CA -0.079 61.315 61.300 0.156 0.000 1.073 299 I CB 1.727 39.811 38.000 0.140 0.000 1.251 299 I HN 0.731 nan 8.210 nan 0.000 0.426 300 G N 5.162 114.076 108.800 0.190 0.000 2.583 300 G HA2 0.386 4.346 3.960 -0.001 0.000 0.280 300 G HA3 0.386 4.346 3.960 -0.001 0.000 0.280 300 G C -2.042 173.048 174.900 0.315 0.000 1.376 300 G CA -0.317 44.900 45.100 0.195 0.000 1.043 300 G HN 0.580 nan 8.290 nan 0.000 0.538 301 Y N -0.945 119.400 120.300 0.074 0.000 2.441 301 Y HA 0.427 4.976 4.550 -0.001 0.000 0.334 301 Y C 0.035 175.910 175.900 -0.042 0.000 1.061 301 Y CA -0.208 57.937 58.100 0.075 0.000 1.032 301 Y CB 2.117 40.640 38.460 0.105 0.000 1.266 301 Y HN 0.687 nan 8.280 nan 0.000 0.441 302 D N 1.635 121.928 120.400 -0.178 0.000 1.953 302 D HA -0.192 4.448 4.640 -0.001 0.000 0.254 302 D C -0.252 175.934 176.300 -0.191 0.000 0.769 302 D CA 1.447 55.346 54.000 -0.168 0.000 1.409 302 D CB -0.940 39.787 40.800 -0.121 0.000 1.414 302 D HN 0.672 nan 8.370 nan 0.000 0.748 303 D N 1.609 121.953 120.400 -0.093 0.000 2.767 303 D HA -0.117 4.522 4.640 -0.001 0.000 0.239 303 D C -1.062 175.167 176.300 -0.119 0.000 1.103 303 D CA 0.952 54.939 54.000 -0.022 0.000 0.710 303 D CB -0.861 39.997 40.800 0.098 0.000 1.084 303 D HN 0.256 nan 8.370 nan 0.000 0.435 304 D N -0.357 119.989 120.400 -0.091 0.000 2.382 304 D HA 0.020 4.659 4.640 -0.001 0.000 0.240 304 D C 1.078 177.380 176.300 0.003 0.000 1.146 304 D CA 0.030 53.957 54.000 -0.122 0.000 0.897 304 D CB 0.139 40.929 40.800 -0.016 0.000 1.197 304 D HN 0.394 nan 8.370 nan 0.000 0.432 305 Y N 0.144 120.497 120.300 0.088 0.000 2.473 305 Y HA -0.048 4.501 4.550 -0.001 0.000 0.329 305 Y C 2.044 178.047 175.900 0.172 0.000 1.207 305 Y CA -0.380 57.789 58.100 0.116 0.000 1.266 305 Y CB 0.294 38.825 38.460 0.118 0.000 1.091 305 Y HN 0.182 nan 8.280 nan 0.000 0.501 306 S N -0.592 115.276 115.700 0.280 0.000 2.511 306 S HA 0.101 4.570 4.470 -0.001 0.000 0.214 306 S C 2.025 176.749 174.600 0.207 0.000 0.997 306 S CA 0.572 58.920 58.200 0.246 0.000 0.908 306 S CB 0.066 63.364 63.200 0.164 0.000 0.803 306 S HN 0.471 nan 8.310 nan 0.000 0.504 307 A N 1.601 124.521 122.820 0.167 0.000 1.873 307 A HA 0.309 4.629 4.320 -0.001 0.000 0.215 307 A C 2.397 179.996 177.584 0.024 0.000 1.186 307 A CA 1.480 53.576 52.037 0.098 0.000 0.616 307 A CB -1.314 17.741 19.000 0.093 0.000 0.823 307 A HN 0.733 nan 8.150 nan 0.000 0.442 308 A N -1.619 121.166 122.820 -0.059 0.000 2.024 308 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 308 A C 1.562 178.833 177.584 -0.522 0.000 1.164 308 A CA 1.344 53.174 52.037 -0.345 0.000 0.643 308 A CB -0.684 17.969 19.000 -0.578 0.000 0.806 308 A HN 0.650 nan 8.150 nan 0.000 0.451 309 Y N -0.749 119.583 120.300 0.053 0.000 2.607 309 Y HA 0.553 5.102 4.550 -0.001 0.000 0.266 309 Y C 1.225 177.150 175.900 0.042 0.000 1.178 309 Y CA -0.344 57.781 58.100 0.040 0.000 1.226 309 Y CB -0.225 38.257 38.460 0.037 0.000 1.144 309 Y HN 0.321 nan 8.280 nan 0.000 0.528 310 A N 1.071 123.958 122.820 0.112 0.000 2.313 310 A HA 0.747 5.067 4.320 -0.001 0.000 0.261 310 A C 0.093 177.722 177.584 0.076 0.000 1.090 310 A CA -0.091 52.002 52.037 0.093 0.000 0.807 310 A CB 0.174 19.216 19.000 0.070 0.000 1.055 310 A HN 0.312 nan 8.150 nan 0.000 0.492 311 A N 2.267 125.130 122.820 0.072 0.000 2.360 311 A HA 0.660 4.979 4.320 -0.001 0.000 0.309 311 A C -2.193 175.433 177.584 0.069 0.000 1.311 311 A CA -1.354 50.723 52.037 0.066 0.000 0.805 311 A CB 0.098 19.137 19.000 0.066 0.000 1.144 311 A HN 0.703 nan 8.150 nan 0.000 0.486 312 P HA 0.444 nan 4.420 nan 0.000 0.276 312 P C 0.145 177.468 177.300 0.039 0.000 1.261 312 P CA -0.277 62.853 63.100 0.050 0.000 0.800 312 P CB 0.904 32.632 31.700 0.048 0.000 1.066 313 A N 1.214 124.044 122.820 0.017 0.000 2.561 313 A HA 0.077 4.396 4.320 -0.001 0.000 0.251 313 A C 0.233 177.823 177.584 0.009 0.000 1.062 313 A CA -0.098 51.935 52.037 -0.008 0.000 0.761 313 A CB -0.973 18.002 19.000 -0.041 0.000 0.986 313 A HN 0.554 nan 8.150 nan 0.000 0.510 314 L N 3.786 125.020 121.223 0.019 0.000 2.361 314 L HA 0.298 4.638 4.340 -0.001 0.000 0.278 314 L C 0.580 177.470 176.870 0.033 0.000 1.113 314 L CA 0.681 55.542 54.840 0.035 0.000 0.849 314 L CB 0.639 42.727 42.059 0.049 0.000 1.155 314 L HN 0.674 nan 8.230 nan 0.000 0.452 315 T N 4.062 118.635 114.554 0.032 0.000 2.814 315 T HA 0.384 4.733 4.350 -0.001 0.000 0.297 315 T C -0.120 174.613 174.700 0.054 0.000 0.956 315 T CA -0.006 62.112 62.100 0.030 0.000 1.123 315 T CB 0.523 69.396 68.868 0.009 0.000 0.902 315 T HN 0.701 nan 8.240 nan 0.000 0.528 316 S N 2.229 117.962 115.700 0.054 0.000 2.556 316 S HA 0.521 4.990 4.470 -0.001 0.000 0.271 316 S C -0.699 173.918 174.600 0.028 0.000 1.135 316 S CA -0.770 57.467 58.200 0.061 0.000 0.858 316 S CB 1.219 64.453 63.200 0.056 0.000 1.114 316 S HN 0.413 nan 8.310 nan 0.000 0.468 317 V N 4.207 124.106 119.914 -0.025 0.000 2.470 317 V HA 0.206 4.325 4.120 -0.001 0.000 0.276 317 V C 0.201 176.175 176.094 -0.200 0.000 1.040 317 V CA -0.114 62.101 62.300 -0.140 0.000 1.008 317 V CB 0.063 31.694 31.823 -0.320 0.000 0.990 317 V HN 0.904 nan 8.190 nan 0.000 0.477 318 H N 6.144 125.115 119.070 -0.165 0.000 2.723 318 H HA 0.386 4.941 4.556 -0.001 0.000 0.294 318 H C -0.443 174.794 175.328 -0.152 0.000 1.079 318 H CA -0.536 55.430 56.048 -0.136 0.000 1.411 318 H CB 0.396 30.121 29.762 -0.062 0.000 1.439 318 H HN 0.428 nan 8.280 nan 0.000 0.474 319 I N 8.409 128.584 120.570 -0.658 0.000 2.336 319 I HA 0.184 4.354 4.170 -0.001 0.000 0.292 319 I C -2.054 173.743 176.117 -0.532 0.000 0.991 319 I CA -2.932 58.107 61.300 -0.434 0.000 1.227 319 I CB 1.626 39.490 38.000 -0.226 0.000 1.366 319 I HN 0.677 nan 8.210 nan 0.000 0.466 320 P HA 0.109 nan 4.420 nan 0.000 0.230 320 P C 0.632 177.806 177.300 -0.210 0.000 1.791 320 P CA -0.001 62.973 63.100 -0.210 0.000 1.020 320 P CB -0.061 31.594 31.700 -0.076 0.000 1.977 321 T N 0.734 115.158 114.554 -0.216 0.000 2.777 321 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 321 T C 1.960 176.522 174.700 -0.230 0.000 1.040 321 T CA 1.740 63.727 62.100 -0.188 0.000 1.141 321 T CB -0.207 68.532 68.868 -0.215 0.000 0.868 321 T HN 0.276 nan 8.240 nan 0.000 0.444 322 A N 1.592 124.274 122.820 -0.229 0.000 1.902 322 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 322 A C 2.187 179.615 177.584 -0.260 0.000 1.181 322 A CA 1.735 53.645 52.037 -0.211 0.000 0.623 322 A CB -0.526 18.382 19.000 -0.152 0.000 0.818 322 A HN 0.476 nan 8.150 nan 0.000 0.443 323 E N 0.111 120.088 120.200 -0.371 0.000 2.047 323 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 323 E C 1.920 178.241 176.600 -0.464 0.000 0.987 323 E CA 1.127 57.166 56.400 -0.601 0.000 0.799 323 E CB -0.327 28.603 29.700 -1.283 0.000 0.752 323 E HN 0.600 nan 8.360 nan 0.000 0.449 324 L N 0.463 121.502 121.223 -0.307 0.000 2.093 324 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 324 L C 2.296 179.104 176.870 -0.104 0.000 1.085 324 L CA 1.296 56.136 54.840 -0.001 0.000 0.755 324 L CB -0.507 41.621 42.059 0.115 0.000 0.904 324 L HN 0.216 nan 8.230 nan 0.000 0.435 325 T N -1.215 113.240 114.554 -0.165 0.000 2.737 325 T HA -0.270 4.079 4.350 -0.001 0.000 0.265 325 T C 1.798 176.358 174.700 -0.234 0.000 1.038 325 T CA 1.431 63.416 62.100 -0.191 0.000 1.144 325 T CB -0.162 68.595 68.868 -0.186 0.000 0.866 325 T HN 0.349 nan 8.240 nan 0.000 0.434 326 Q N 0.966 120.628 119.800 -0.229 0.000 2.077 326 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 326 Q C 2.150 177.979 176.000 -0.285 0.000 0.989 326 Q CA 1.515 57.167 55.803 -0.251 0.000 0.853 326 Q CB -0.133 28.462 28.738 -0.238 0.000 0.907 326 Q HN 0.459 nan 8.270 nan 0.000 0.418 327 N N -0.241 118.326 118.700 -0.222 0.000 2.216 327 N HA -0.092 4.648 4.740 -0.001 0.000 0.183 327 N C 1.664 176.816 175.510 -0.597 0.000 1.017 327 N CA 1.036 53.973 53.050 -0.188 0.000 0.861 327 N CB -0.098 38.493 38.487 0.173 0.000 0.986 327 N HN 0.339 nan 8.380 nan 0.000 0.428 328 A N 0.960 123.211 122.820 -0.948 0.000 1.898 328 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 328 A C 2.481 179.794 177.584 -0.452 0.000 1.181 328 A CA 1.139 52.389 52.037 -1.312 0.000 0.620 328 A CB -0.652 17.882 19.000 -0.777 0.000 0.819 328 A HN 0.089 nan 8.150 nan 0.000 0.442 329 V N -0.158 119.578 119.914 -0.296 0.000 2.453 329 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 329 V C 2.587 178.610 176.094 -0.117 0.000 1.048 329 V CA 1.999 64.208 62.300 -0.151 0.000 1.049 329 V CB -0.806 30.931 31.823 -0.143 0.000 0.672 329 V HN 0.497 nan 8.190 nan 0.000 0.457 330 R N -1.351 119.018 120.500 -0.219 0.000 2.075 330 R HA -0.213 4.127 4.340 -0.001 0.000 0.232 330 R C 2.128 178.462 176.300 0.056 0.000 1.126 330 R CA 2.004 57.955 56.100 -0.249 0.000 0.963 330 R CB -0.421 29.506 30.300 -0.622 0.000 0.858 330 R HN 0.655 nan 8.270 nan 0.000 0.435 331 W N 1.324 122.564 121.300 -0.100 0.000 2.335 331 W HA -0.226 4.444 4.660 0.017 0.000 0.311 331 W C 1.811 178.352 176.519 0.037 0.000 1.213 331 W CA 1.240 58.606 57.345 0.037 0.000 1.274 331 W CB -0.384 29.139 29.460 0.105 0.000 1.148 331 W HN 0.034 nan 8.180 nan 0.000 0.498 332 L N 0.779 122.064 121.223 0.103 0.000 2.056 332 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 332 L C 2.284 179.057 176.870 -0.161 0.000 1.078 332 L CA 1.938 56.726 54.840 -0.086 0.000 0.749 332 L CB -0.973 41.111 42.059 0.042 0.000 0.901 332 L HN 0.097 nan 8.230 nan 0.000 0.433 333 I N -0.482 120.074 120.570 -0.022 0.000 2.286 333 I HA -0.325 3.845 4.170 -0.001 0.000 0.248 333 I C 2.116 178.255 176.117 0.037 0.000 1.115 333 I CA 1.485 62.831 61.300 0.077 0.000 1.392 333 I CB -0.505 37.658 38.000 0.270 0.000 1.065 333 I HN 0.438 nan 8.210 nan 0.000 0.418 334 N N 0.342 119.056 118.700 0.023 0.000 2.043 334 N HA -0.226 4.513 4.740 -0.001 0.000 0.193 334 N C 1.819 177.232 175.510 -0.162 0.000 1.037 334 N CA 1.160 54.196 53.050 -0.025 0.000 0.851 334 N CB -0.032 38.428 38.487 -0.046 0.000 1.027 334 N HN 0.377 nan 8.380 nan 0.000 0.422 335 Q N 0.397 119.999 119.800 -0.330 0.000 2.124 335 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 335 Q C 2.284 178.112 176.000 -0.286 0.000 0.977 335 Q CA 1.021 56.614 55.803 -0.349 0.000 0.850 335 Q CB -0.662 27.763 28.738 -0.522 0.000 0.901 335 Q HN 0.539 nan 8.270 nan 0.000 0.429 336 C N -0.649 118.431 119.300 -0.366 0.000 2.522 336 C HA -0.025 4.435 4.460 -0.001 0.000 0.280 336 C C 1.720 176.394 174.990 -0.528 0.000 1.303 336 C CA 0.101 58.781 59.018 -0.563 0.000 1.709 336 C CB -0.674 26.469 27.740 -0.995 0.000 2.071 336 C HN 0.449 nan 8.230 nan 0.000 0.492 337 Y N 0.156 120.444 120.300 -0.020 0.000 2.531 337 Y HA 0.387 4.925 4.550 -0.020 0.000 0.249 337 Y C 1.759 177.650 175.900 -0.016 0.000 1.168 337 Y CA 0.179 58.275 58.100 -0.007 0.000 1.226 337 Y CB -0.618 37.851 38.460 0.015 0.000 1.177 337 Y HN 0.339 nan 8.280 nan 0.000 0.527 338 G N 0.852 109.692 108.800 0.066 0.000 2.148 338 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 338 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 338 G C 0.423 175.330 174.900 0.012 0.000 0.981 338 G CA 0.383 45.499 45.100 0.027 0.000 0.670 338 G HN 0.446 nan 8.290 nan 0.000 0.528 339 T N -2.296 112.278 114.554 0.033 0.000 2.766 339 T HA 0.586 4.936 4.350 -0.001 0.000 0.295 339 T C 0.412 175.072 174.700 -0.066 0.000 1.024 339 T CA 0.252 62.319 62.100 -0.054 0.000 1.018 339 T CB 1.591 70.443 68.868 -0.027 0.000 1.002 339 T HN 0.127 nan 8.240 nan 0.000 0.532 340 K N 0.515 120.811 120.400 -0.173 0.000 3.237 340 K HA 0.305 4.624 4.320 -0.001 0.000 0.197 340 K C -1.254 175.330 176.600 -0.026 0.000 1.133 340 K CA -0.299 55.944 56.287 -0.073 0.000 0.944 340 K CB 0.128 32.586 32.500 -0.070 0.000 0.952 340 K HN 0.627 nan 8.250 nan 0.000 0.515 341 W N 1.625 122.957 121.300 0.053 0.000 2.181 341 W HA 0.109 4.775 4.660 0.010 0.000 0.335 341 W C 0.543 177.118 176.519 0.092 0.000 1.310 341 W CA -0.389 57.009 57.345 0.088 0.000 1.226 341 W CB 0.548 30.069 29.460 0.102 0.000 1.155 341 W HN 0.133 nan 8.180 nan 0.000 0.565 342 E N 2.760 123.208 120.200 0.413 0.000 2.313 342 E HA 0.192 4.541 4.350 -0.001 0.000 0.276 342 E C -0.338 176.340 176.600 0.130 0.000 1.031 342 E CA -0.615 55.893 56.400 0.179 0.000 0.857 342 E CB 0.896 30.709 29.700 0.188 0.000 1.040 342 E HN 0.066 nan 8.360 nan 0.000 0.408 343 I N 3.632 124.149 120.570 -0.089 0.000 2.354 343 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 343 I C -0.461 175.458 176.117 -0.330 0.000 0.989 343 I CA -0.527 60.787 61.300 0.024 0.000 1.188 343 I CB 0.240 38.416 38.000 0.292 0.000 1.342 343 I HN 0.391 nan 8.210 nan 0.000 0.457 344 F N 5.231 125.328 119.950 0.245 0.000 2.495 344 F HA 0.535 5.061 4.527 -0.001 0.000 0.327 344 F C 1.160 177.051 175.800 0.152 0.000 1.103 344 F CA -0.702 57.369 58.000 0.118 0.000 0.949 344 F CB 1.526 40.568 39.000 0.069 0.000 1.142 344 F HN 0.325 nan 8.300 nan 0.000 0.457 345 R N 0.120 120.658 120.500 0.063 0.000 2.476 345 R HA 0.214 4.554 4.340 -0.001 0.000 0.276 345 R C -0.643 175.565 176.300 -0.154 0.000 0.941 345 R CA -0.077 56.041 56.100 0.030 0.000 1.088 345 R CB 0.663 30.874 30.300 -0.149 0.000 1.216 345 R HN 0.397 nan 8.270 nan 0.000 0.533 346 E N 0.852 120.769 120.200 -0.472 0.000 2.155 346 E HA 0.323 4.673 4.350 -0.001 0.000 0.264 346 E C -1.052 175.053 176.600 -0.825 0.000 0.886 346 E CA -0.296 55.842 56.400 -0.436 0.000 0.752 346 E CB 1.429 30.987 29.700 -0.237 0.000 1.133 346 E HN -0.054 nan 8.360 nan 0.000 0.414 347 F N 2.578 122.560 119.950 0.052 0.000 2.588 347 F HA 0.421 4.946 4.527 -0.003 0.000 0.310 347 F C -1.822 173.996 175.800 0.029 0.000 1.082 347 F CA -1.879 56.147 58.000 0.042 0.000 0.929 347 F CB 1.750 40.776 39.000 0.043 0.000 1.254 347 F HN 0.174 nan 8.300 nan 0.000 0.455 348 P HA 0.303 nan 4.420 nan 0.000 0.277 348 P C -1.233 176.146 177.300 0.132 0.000 1.240 348 P CA -0.376 62.799 63.100 0.125 0.000 0.798 348 P CB 2.369 34.125 31.700 0.094 0.000 0.979 349 V N 2.157 122.122 119.914 0.084 0.000 2.483 349 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 349 V C -0.004 176.130 176.094 0.065 0.000 1.035 349 V CA 0.138 62.475 62.300 0.062 0.000 0.896 349 V CB 1.435 33.267 31.823 0.015 0.000 0.986 349 V HN 1.031 nan 8.190 nan 0.000 0.447 350 T N 3.097 117.703 114.554 0.085 0.000 2.804 350 T HA 0.724 5.074 4.350 -0.001 0.000 0.290 350 T C -0.907 173.826 174.700 0.054 0.000 1.099 350 T CA -0.767 61.370 62.100 0.061 0.000 1.011 350 T CB 1.647 70.544 68.868 0.049 0.000 1.291 350 T HN 0.526 nan 8.240 nan 0.000 0.523 351 V N 1.774 121.711 119.914 0.038 0.000 2.417 351 V HA 0.580 4.699 4.120 -0.001 0.000 0.291 351 V C 0.221 176.335 176.094 0.033 0.000 1.024 351 V CA -0.553 61.768 62.300 0.035 0.000 0.861 351 V CB 1.494 33.336 31.823 0.032 0.000 0.985 351 V HN 1.098 nan 8.190 nan 0.000 0.436 355 A N 0.690 123.509 122.820 -0.003 0.000 2.508 355 A HA 0.146 4.466 4.320 -0.001 0.000 0.257 355 A C 1.030 178.619 177.584 0.009 0.000 1.226 355 A CA 0.502 52.541 52.037 0.004 0.000 0.947 355 A CB 0.136 19.141 19.000 0.008 0.000 1.079 355 A HN 0.495 nan 8.150 nan 0.000 0.531 356 S N -0.970 114.736 115.700 0.010 0.000 2.548 356 S HA 0.265 4.735 4.470 -0.001 0.000 0.215 356 S C 0.242 174.842 174.600 -0.001 0.000 0.976 356 S CA 0.104 58.319 58.200 0.025 0.000 0.908 356 S CB -0.126 63.102 63.200 0.047 0.000 0.781 356 S HN 0.114 nan 8.310 nan 0.000 0.519 357 V N 1.652 121.532 119.914 -0.056 0.000 2.448 357 V HA 0.864 4.983 4.120 -0.001 0.000 0.295 357 V C 0.068 176.053 176.094 -0.182 0.000 1.025 357 V CA -0.253 61.961 62.300 -0.144 0.000 0.859 357 V CB 0.937 32.607 31.823 -0.255 0.000 0.988 357 V HN 0.568 nan 8.190 nan 0.000 0.431 358 A N 4.407 127.189 122.820 -0.063 0.000 2.564 358 A HA 0.896 5.215 4.320 -0.001 0.000 0.288 358 A C -0.381 177.329 177.584 0.211 0.000 1.164 358 A CA -0.909 51.156 52.037 0.047 0.000 0.712 358 A CB 1.529 20.568 19.000 0.065 0.000 1.303 358 A HN 0.802 nan 8.150 nan 0.000 0.418 359 R N 0.000 120.630 120.500 0.216 0.000 2.786 359 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 359 R CA 0.000 56.171 56.100 0.119 0.000 0.921 359 R CB 0.000 30.344 30.300 0.073 0.000 0.687 359 R HN 0.000 nan 8.270 nan 0.000 0.535