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 2bsq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MILLDTNVIS EPLRPQPNER VVAWLDSLIL EDVYLSAITV AEMRLGVALL DATA SEQUENCE LNGKKKNVLH ERMEQSILPL FAGRILPFDE PVAAIYAQIR SYAKTHGKEI DATA SEQUENCE AAADGYIAAT AKQHSMTVAT RDTGSFFAAD VAVFNPWHLE HHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 1.717 122.392 120.570 0.176 0.000 2.433 2 I HA 0.565 4.737 4.170 0.004 0.000 0.292 2 I C -1.457 174.803 176.117 0.238 0.000 1.001 2 I CA -1.027 60.386 61.300 0.188 0.000 1.119 2 I CB 1.789 39.911 38.000 0.202 0.000 1.289 2 I HN 0.552 nan 8.210 nan 0.000 0.438 3 L N 7.896 129.226 121.223 0.178 0.000 2.265 3 L HA 0.462 4.804 4.340 0.004 0.000 0.289 3 L C -0.806 176.165 176.870 0.170 0.000 1.033 3 L CA -0.111 54.833 54.840 0.172 0.000 0.814 3 L CB 0.920 43.039 42.059 0.100 0.000 1.203 3 L HN 0.421 nan 8.230 nan 0.000 0.423 4 L N 4.579 125.919 121.223 0.195 0.000 2.290 4 L HA 0.307 4.649 4.340 0.004 0.000 0.284 4 L C 0.157 177.096 176.870 0.114 0.000 1.078 4 L CA -0.382 54.569 54.840 0.183 0.000 0.815 4 L CB 1.055 43.235 42.059 0.200 0.000 1.162 4 L HN 0.611 nan 8.230 nan 0.000 0.435 5 D N 1.252 121.713 120.400 0.102 0.000 2.411 5 D HA 0.126 4.768 4.640 0.004 0.000 0.251 5 D C 1.125 177.486 176.300 0.101 0.000 1.201 5 D CA -0.271 53.783 54.000 0.090 0.000 0.996 5 D CB 1.406 42.250 40.800 0.074 0.000 1.101 5 D HN 0.501 nan 8.370 nan 0.000 0.504 6 T N 0.306 114.917 114.554 0.095 0.000 2.652 6 T HA -0.206 4.146 4.350 0.004 0.000 0.267 6 T C 1.510 176.272 174.700 0.104 0.000 1.039 6 T CA 1.968 64.116 62.100 0.080 0.000 1.153 6 T CB -0.623 68.286 68.868 0.068 0.000 0.863 6 T HN 0.638 nan 8.240 nan 0.000 0.428 7 N N 1.539 120.310 118.700 0.119 0.000 2.205 7 N HA -0.100 4.642 4.740 0.004 0.000 0.186 7 N C 1.606 177.291 175.510 0.291 0.000 1.015 7 N CA 0.993 54.137 53.050 0.156 0.000 0.862 7 N CB -0.743 37.791 38.487 0.079 0.000 0.986 7 N HN 0.239 nan 8.380 nan 0.000 0.429 8 V N 0.781 120.870 119.914 0.292 0.000 2.323 8 V HA -0.091 4.031 4.120 0.004 0.000 0.244 8 V C 2.164 178.384 176.094 0.209 0.000 1.041 8 V CA 1.309 63.801 62.300 0.320 0.000 1.025 8 V CB -0.535 31.467 31.823 0.299 0.000 0.656 8 V HN 0.414 nan 8.190 nan 0.000 0.451 9 I N -0.335 120.334 120.570 0.165 0.000 3.001 9 I HA -0.142 4.030 4.170 0.004 0.000 0.268 9 I C 2.169 178.345 176.117 0.099 0.000 1.267 9 I CA 0.794 62.165 61.300 0.117 0.000 1.472 9 I CB 0.129 38.161 38.000 0.054 0.000 1.089 9 I HN 0.280 nan 8.210 nan 0.000 0.468 10 S N 0.387 116.158 115.700 0.118 0.000 2.395 10 S HA -0.138 4.335 4.470 0.004 0.000 0.225 10 S C 1.644 176.312 174.600 0.113 0.000 1.027 10 S CA 0.805 59.067 58.200 0.104 0.000 0.965 10 S CB -0.090 63.175 63.200 0.108 0.000 0.812 10 S HN 0.430 nan 8.310 nan 0.000 0.482 11 E N 1.976 122.267 120.200 0.151 0.000 2.068 11 E HA -0.159 4.193 4.350 0.004 0.000 0.207 11 E C -0.992 175.651 176.600 0.072 0.000 1.032 11 E CA 2.087 58.567 56.400 0.133 0.000 0.839 11 E CB -1.297 28.455 29.700 0.086 0.000 0.758 11 E HN 0.298 nan 8.360 nan 0.000 0.457 12 P HA -0.162 nan 4.420 nan 0.000 0.217 12 P C 1.040 178.365 177.300 0.042 0.000 1.148 12 P CA 1.357 64.480 63.100 0.037 0.000 0.834 12 P CB -0.079 31.645 31.700 0.039 0.000 0.783 13 L N -2.149 119.105 121.223 0.051 0.000 2.478 13 L HA -0.014 4.328 4.340 0.004 0.000 0.223 13 L C 1.464 178.362 176.870 0.047 0.000 1.140 13 L CA 0.350 55.218 54.840 0.047 0.000 0.842 13 L CB -0.538 41.550 42.059 0.049 0.000 0.953 13 L HN -0.022 nan 8.230 nan 0.000 0.452 14 R N 0.334 120.867 120.500 0.055 0.000 2.822 14 R HA 0.043 4.385 4.340 0.004 0.000 0.277 14 R C -1.282 175.044 176.300 0.044 0.000 1.102 14 R CA -1.268 54.865 56.100 0.055 0.000 1.207 14 R CB -0.447 29.897 30.300 0.073 0.000 1.139 14 R HN -0.183 nan 8.270 nan 0.000 0.557 15 P HA -0.125 nan 4.420 nan 0.000 0.214 15 P C -0.077 177.243 177.300 0.034 0.000 1.163 15 P CA 1.322 64.442 63.100 0.034 0.000 0.883 15 P CB 0.309 32.028 31.700 0.032 0.000 0.788 16 Q N -0.565 119.259 119.800 0.040 0.000 2.849 16 Q HA 0.255 4.598 4.340 0.004 0.000 0.289 16 Q C -2.373 173.654 176.000 0.045 0.000 1.012 16 Q CA -2.168 53.658 55.803 0.038 0.000 0.899 16 Q CB -0.030 28.731 28.738 0.038 0.000 1.235 16 Q HN 0.200 nan 8.270 nan 0.000 0.457 17 P HA -0.132 nan 4.420 nan 0.000 0.266 17 P C -0.209 177.099 177.300 0.013 0.000 1.186 17 P CA 0.060 63.179 63.100 0.031 0.000 0.767 17 P CB 0.710 32.420 31.700 0.017 0.000 0.820 18 N N 2.110 120.801 118.700 -0.014 0.000 2.405 18 N HA -0.051 4.691 4.740 0.004 0.000 0.260 18 N C 1.075 176.521 175.510 -0.107 0.000 1.152 18 N CA 0.140 53.151 53.050 -0.065 0.000 0.948 18 N CB 0.502 38.880 38.487 -0.182 0.000 1.111 18 N HN 0.340 nan 8.380 nan 0.000 0.485 19 E N 3.980 124.149 120.200 -0.052 0.000 2.055 19 E HA -0.274 4.078 4.350 0.004 0.000 0.209 19 E C 1.719 178.285 176.600 -0.057 0.000 1.036 19 E CA 1.847 58.224 56.400 -0.038 0.000 0.849 19 E CB -0.068 29.624 29.700 -0.013 0.000 0.767 19 E HN 0.675 nan 8.360 nan 0.000 0.461 20 R N -0.429 120.028 120.500 -0.072 0.000 2.113 20 R HA -0.206 4.136 4.340 0.004 0.000 0.244 20 R C 2.245 178.492 176.300 -0.087 0.000 1.142 20 R CA 1.888 57.948 56.100 -0.067 0.000 0.953 20 R CB -0.433 29.818 30.300 -0.081 0.000 0.860 20 R HN 0.171 nan 8.270 nan 0.000 0.438 21 V N -0.011 119.748 119.914 -0.260 0.000 2.237 21 V HA -0.252 3.870 4.120 0.004 0.000 0.245 21 V C 2.438 178.517 176.094 -0.025 0.000 1.046 21 V CA 1.904 64.033 62.300 -0.285 0.000 1.007 21 V CB -0.485 30.911 31.823 -0.712 0.000 0.638 21 V HN 0.200 nan 8.190 nan 0.000 0.445 22 V N 0.632 120.509 119.914 -0.062 0.000 2.250 22 V HA -0.368 3.754 4.120 0.004 0.000 0.250 22 V C 2.765 178.874 176.094 0.025 0.000 1.060 22 V CA 2.409 64.706 62.300 -0.006 0.000 1.030 22 V CB -1.524 30.289 31.823 -0.017 0.000 0.643 22 V HN 0.582 nan 8.190 nan 0.000 0.445 23 A N -0.829 122.009 122.820 0.029 0.000 1.903 23 A HA -0.334 3.988 4.320 0.004 0.000 0.219 23 A C 1.942 179.571 177.584 0.074 0.000 1.191 23 A CA 2.475 54.535 52.037 0.039 0.000 0.638 23 A CB -1.090 17.937 19.000 0.045 0.000 0.823 23 A HN 0.757 nan 8.150 nan 0.000 0.451 24 W N 0.502 121.778 121.300 -0.040 0.000 2.333 24 W HA -0.190 4.472 4.660 0.003 0.000 0.316 24 W C 1.894 178.405 176.519 -0.014 0.000 1.215 24 W CA 2.026 59.366 57.345 -0.008 0.000 1.278 24 W CB -0.570 28.915 29.460 0.042 0.000 1.154 24 W HN 0.271 nan 8.180 nan 0.000 0.486 25 L N 0.339 121.550 121.223 -0.020 0.000 2.081 25 L HA -0.276 4.066 4.340 0.004 0.000 0.212 25 L C 2.052 178.771 176.870 -0.252 0.000 1.080 25 L CA 1.876 56.587 54.840 -0.214 0.000 0.754 25 L CB -0.898 41.161 42.059 0.000 0.000 0.893 25 L HN -0.090 nan 8.230 nan 0.000 0.433 26 D N -0.700 119.612 120.400 -0.148 0.000 2.263 26 D HA -0.110 4.532 4.640 0.004 0.000 0.208 26 D C 1.899 178.099 176.300 -0.167 0.000 0.971 26 D CA 1.167 55.091 54.000 -0.128 0.000 0.867 26 D CB 0.047 40.805 40.800 -0.070 0.000 0.929 26 D HN 0.303 nan 8.370 nan 0.000 0.492 27 S N -0.695 114.863 115.700 -0.237 0.000 2.679 27 S HA 0.221 4.693 4.470 0.004 0.000 0.233 27 S C 0.498 174.917 174.600 -0.303 0.000 0.951 27 S CA -0.436 57.626 58.200 -0.229 0.000 0.973 27 S CB -0.199 62.885 63.200 -0.195 0.000 0.778 27 S HN 0.041 nan 8.310 nan 0.000 0.477 28 L N 0.741 121.766 121.223 -0.328 0.000 2.303 28 L HA 0.586 4.928 4.340 0.004 0.000 0.266 28 L C -0.339 176.399 176.870 -0.219 0.000 1.011 28 L CA -1.286 53.363 54.840 -0.319 0.000 0.818 28 L CB 1.378 43.180 42.059 -0.429 0.000 1.326 28 L HN 0.143 nan 8.230 nan 0.000 0.435 29 I N 2.593 123.051 120.570 -0.188 0.000 2.310 29 I HA 0.026 4.198 4.170 0.004 0.000 0.287 29 I C 0.933 176.940 176.117 -0.183 0.000 1.073 29 I CA -0.243 60.962 61.300 -0.158 0.000 1.216 29 I CB 0.965 38.893 38.000 -0.121 0.000 1.415 29 I HN 0.636 nan 8.210 nan 0.000 0.480 30 L N 6.306 127.397 121.223 -0.220 0.000 2.095 30 L HA -0.287 4.055 4.340 0.004 0.000 0.229 30 L C 1.886 178.560 176.870 -0.326 0.000 1.097 30 L CA 2.218 56.874 54.840 -0.306 0.000 0.813 30 L CB -0.269 41.587 42.059 -0.338 0.000 0.907 30 L HN 0.547 nan 8.230 nan 0.000 0.445 31 E N -0.912 119.129 120.200 -0.264 0.000 2.510 31 E HA -0.179 4.173 4.350 0.004 0.000 0.202 31 E C 1.518 177.973 176.600 -0.242 0.000 1.072 31 E CA 0.981 57.222 56.400 -0.266 0.000 0.883 31 E CB -0.260 29.334 29.700 -0.177 0.000 0.818 31 E HN 0.648 nan 8.360 nan 0.000 0.548 32 D N -1.052 119.251 120.400 -0.161 0.000 2.388 32 D HA -0.004 4.639 4.640 0.004 0.000 0.208 32 D C -0.197 176.170 176.300 0.111 0.000 1.035 32 D CA 0.106 54.108 54.000 0.002 0.000 0.875 32 D CB 0.633 41.426 40.800 -0.011 0.000 0.984 32 D HN -0.115 nan 8.370 nan 0.000 0.508 33 V N 1.740 121.636 119.914 -0.030 0.000 2.546 33 V HA 0.285 4.408 4.120 0.004 0.000 0.284 33 V C -0.406 175.778 176.094 0.149 0.000 1.050 33 V CA -0.324 62.057 62.300 0.135 0.000 0.981 33 V CB 0.834 32.712 31.823 0.092 0.000 0.990 33 V HN 0.008 nan 8.190 nan 0.000 0.474 34 Y N 3.519 123.941 120.300 0.203 0.000 2.773 34 Y HA 0.802 5.354 4.550 0.003 0.000 0.323 34 Y C -0.167 175.837 175.900 0.174 0.000 1.183 34 Y CA -1.225 57.005 58.100 0.216 0.000 1.144 34 Y CB 1.620 40.137 38.460 0.095 0.000 1.340 34 Y HN 0.328 nan 8.280 nan 0.000 0.531 35 L N 0.591 121.982 121.223 0.280 0.000 2.472 35 L HA 0.422 4.764 4.340 0.004 0.000 0.260 35 L C -0.707 176.230 176.870 0.112 0.000 0.963 35 L CA -0.848 54.047 54.840 0.091 0.000 0.829 35 L CB 2.370 44.347 42.059 -0.138 0.000 1.348 35 L HN 0.571 nan 8.230 nan 0.000 0.408 36 S N 0.889 116.652 115.700 0.104 0.000 2.565 36 S HA 0.433 4.905 4.470 0.004 0.000 0.274 36 S C 1.187 175.842 174.600 0.092 0.000 1.309 36 S CA 0.230 58.505 58.200 0.125 0.000 1.043 36 S CB 1.724 65.021 63.200 0.162 0.000 0.939 36 S HN 0.732 nan 8.310 nan 0.000 0.504 37 A N 5.970 128.848 122.820 0.097 0.000 1.997 37 A HA -0.107 4.215 4.320 0.004 0.000 0.221 37 A C 1.980 179.599 177.584 0.058 0.000 1.172 37 A CA 1.463 53.542 52.037 0.069 0.000 0.645 37 A CB -0.735 18.310 19.000 0.075 0.000 0.813 37 A HN 0.841 nan 8.150 nan 0.000 0.454 38 I N -0.278 120.339 120.570 0.078 0.000 2.099 38 I HA -0.201 3.971 4.170 0.004 0.000 0.239 38 I C 2.591 178.747 176.117 0.065 0.000 1.066 38 I CA 2.184 63.528 61.300 0.074 0.000 1.324 38 I CB -1.989 36.084 38.000 0.122 0.000 1.037 38 I HN 0.253 nan 8.210 nan 0.000 0.401 39 T N 1.330 115.928 114.554 0.072 0.000 2.699 39 T HA -0.139 4.213 4.350 0.004 0.000 0.268 39 T C 2.161 176.869 174.700 0.014 0.000 1.036 39 T CA 1.404 63.532 62.100 0.047 0.000 1.147 39 T CB -0.375 68.518 68.868 0.042 0.000 0.862 39 T HN 0.116 nan 8.240 nan 0.000 0.446 40 V N 1.474 121.389 119.914 0.003 0.000 2.343 40 V HA -0.168 3.954 4.120 0.004 0.000 0.247 40 V C 2.816 178.916 176.094 0.009 0.000 1.051 40 V CA 1.582 63.873 62.300 -0.014 0.000 1.036 40 V CB -1.237 30.578 31.823 -0.014 0.000 0.654 40 V HN 0.536 nan 8.190 nan 0.000 0.451 41 A N -0.070 122.762 122.820 0.021 0.000 1.859 41 A HA -0.292 4.030 4.320 0.004 0.000 0.217 41 A C 2.158 179.756 177.584 0.023 0.000 1.198 41 A CA 2.179 54.230 52.037 0.023 0.000 0.629 41 A CB -0.597 18.418 19.000 0.025 0.000 0.830 41 A HN 0.623 nan 8.150 nan 0.000 0.446 42 E N -0.822 119.394 120.200 0.026 0.000 2.033 42 E HA -0.270 4.082 4.350 0.004 0.000 0.199 42 E C 2.144 178.757 176.600 0.022 0.000 1.011 42 E CA 1.742 58.157 56.400 0.025 0.000 0.815 42 E CB -0.349 29.370 29.700 0.032 0.000 0.755 42 E HN 0.653 nan 8.360 nan 0.000 0.451 43 M N 0.201 119.811 119.600 0.018 0.000 2.089 43 M HA -0.248 4.234 4.480 0.004 0.000 0.257 43 M C 2.372 178.689 176.300 0.027 0.000 1.071 43 M CA 1.685 56.996 55.300 0.018 0.000 1.096 43 M CB -0.209 32.390 32.600 -0.002 0.000 1.330 43 M HN 0.006 nan 8.290 nan 0.000 0.403 44 R N -0.361 120.157 120.500 0.030 0.000 2.092 44 R HA -0.134 4.208 4.340 0.004 0.000 0.231 44 R C 2.075 178.394 176.300 0.031 0.000 1.119 44 R CA 1.080 57.206 56.100 0.045 0.000 0.970 44 R CB -0.427 29.902 30.300 0.048 0.000 0.864 44 R HN 0.263 nan 8.270 nan 0.000 0.440 45 L N 0.082 121.318 121.223 0.021 0.000 2.109 45 L HA 0.067 4.409 4.340 0.004 0.000 0.207 45 L C 2.041 178.918 176.870 0.011 0.000 1.086 45 L CA 1.913 56.760 54.840 0.012 0.000 0.760 45 L CB -0.908 41.158 42.059 0.012 0.000 0.910 45 L HN 0.143 nan 8.230 nan 0.000 0.437 46 G N -0.966 107.844 108.800 0.017 0.000 2.422 46 G HA2 -0.190 3.772 3.960 0.004 0.000 0.218 46 G HA3 -0.190 3.772 3.960 0.004 0.000 0.218 46 G C 1.497 176.408 174.900 0.018 0.000 1.146 46 G CA 1.101 46.212 45.100 0.018 0.000 0.769 46 G HN 0.329 nan 8.290 nan 0.000 0.547 47 V N 1.421 121.350 119.914 0.024 0.000 2.283 47 V HA -0.063 4.060 4.120 0.004 0.000 0.243 47 V C 3.330 179.421 176.094 -0.004 0.000 1.039 47 V CA 1.914 64.229 62.300 0.025 0.000 1.016 47 V CB -0.872 30.986 31.823 0.060 0.000 0.650 47 V HN 0.455 nan 8.190 nan 0.000 0.449 48 A N -0.264 122.546 122.820 -0.018 0.000 1.986 48 A HA -0.199 4.123 4.320 0.004 0.000 0.220 48 A C 2.100 179.665 177.584 -0.032 0.000 1.171 48 A CA 1.804 53.813 52.037 -0.045 0.000 0.640 48 A CB -0.645 18.332 19.000 -0.039 0.000 0.811 48 A HN 0.541 nan 8.150 nan 0.000 0.451 49 L N -0.417 120.797 121.223 -0.015 0.000 2.622 49 L HA 0.068 4.410 4.340 0.004 0.000 0.233 49 L C 0.618 177.483 176.870 -0.008 0.000 1.156 49 L CA -0.319 54.514 54.840 -0.010 0.000 0.866 49 L CB -0.530 41.527 42.059 -0.004 0.000 0.980 49 L HN 0.333 nan 8.230 nan 0.000 0.448 50 L N 0.035 121.253 121.223 -0.009 0.000 2.476 50 L HA 0.080 4.422 4.340 0.004 0.000 0.255 50 L C 0.382 177.247 176.870 -0.008 0.000 1.218 50 L CA -0.518 54.319 54.840 -0.004 0.000 0.819 50 L CB 0.380 42.439 42.059 0.000 0.000 1.119 50 L HN -0.058 nan 8.230 nan 0.000 0.485 51 L N 1.221 122.441 121.223 -0.004 0.000 2.395 51 L HA 0.154 4.496 4.340 0.004 0.000 0.269 51 L C -0.051 176.815 176.870 -0.007 0.000 1.133 51 L CA -0.115 54.721 54.840 -0.005 0.000 0.812 51 L CB 0.597 42.655 42.059 -0.001 0.000 1.125 51 L HN 0.598 nan 8.230 nan 0.000 0.452 52 N N 1.194 119.889 118.700 -0.009 0.000 2.483 52 N HA 0.483 5.225 4.740 0.004 0.000 0.264 52 N C 0.312 175.821 175.510 -0.003 0.000 1.197 52 N CA 0.484 53.528 53.050 -0.010 0.000 0.927 52 N CB 0.884 39.364 38.487 -0.012 0.000 1.065 52 N HN 0.841 nan 8.380 nan 0.000 0.461 53 G N 0.203 109.004 108.800 0.000 0.000 2.315 53 G HA2 -0.004 3.958 3.960 0.004 0.000 0.294 53 G HA3 -0.004 3.958 3.960 0.004 0.000 0.294 53 G C 0.018 174.924 174.900 0.011 0.000 1.300 53 G CA -0.601 44.503 45.100 0.006 0.000 0.843 53 G HN 0.267 nan 8.290 nan 0.000 0.527 54 K N -0.001 120.407 120.400 0.013 0.000 2.001 54 K HA -0.122 4.200 4.320 0.004 0.000 0.214 54 K C 2.457 179.071 176.600 0.023 0.000 1.050 54 K CA 2.151 58.449 56.287 0.018 0.000 0.934 54 K CB -0.552 31.957 32.500 0.016 0.000 0.718 54 K HN 0.508 nan 8.250 nan 0.000 0.443 55 K N 1.252 121.664 120.400 0.021 0.000 2.032 55 K HA -0.246 4.076 4.320 0.004 0.000 0.218 55 K C 2.159 178.778 176.600 0.032 0.000 1.054 55 K CA 2.396 58.698 56.287 0.025 0.000 0.941 55 K CB -0.243 32.269 32.500 0.021 0.000 0.720 55 K HN 0.091 nan 8.250 nan 0.000 0.449 56 K N 0.291 120.706 120.400 0.026 0.000 2.020 56 K HA -0.248 4.074 4.320 0.004 0.000 0.212 56 K C 1.831 178.464 176.600 0.056 0.000 1.050 56 K CA 2.379 58.683 56.287 0.028 0.000 0.929 56 K CB -0.278 32.224 32.500 0.003 0.000 0.714 56 K HN 0.322 nan 8.250 nan 0.000 0.443 57 N N -0.277 118.453 118.700 0.050 0.000 2.043 57 N HA -0.189 4.553 4.740 0.004 0.000 0.193 57 N C 1.812 177.382 175.510 0.101 0.000 1.037 57 N CA 1.745 54.844 53.050 0.082 0.000 0.851 57 N CB -0.115 38.404 38.487 0.054 0.000 1.027 57 N HN -0.028 nan 8.380 nan 0.000 0.422 58 V N 1.291 121.244 119.914 0.063 0.000 2.231 58 V HA -0.226 3.897 4.120 0.004 0.000 0.248 58 V C 2.246 178.375 176.094 0.058 0.000 1.054 58 V CA 1.452 63.782 62.300 0.050 0.000 1.015 58 V CB -0.715 31.129 31.823 0.035 0.000 0.638 58 V HN 0.301 nan 8.190 nan 0.000 0.444 59 L N -0.219 121.043 121.223 0.065 0.000 2.081 59 L HA -0.237 4.105 4.340 0.004 0.000 0.212 59 L C 2.434 179.363 176.870 0.099 0.000 1.080 59 L CA 2.432 57.313 54.840 0.069 0.000 0.754 59 L CB -0.957 41.141 42.059 0.064 0.000 0.893 59 L HN 0.565 nan 8.230 nan 0.000 0.433 60 H N -0.413 118.665 119.070 0.013 0.000 2.293 60 H HA -0.181 4.377 4.556 0.003 0.000 0.300 60 H C 2.230 177.566 175.328 0.014 0.000 1.082 60 H CA 2.259 58.314 56.048 0.012 0.000 1.308 60 H CB -0.068 29.701 29.762 0.010 0.000 1.375 60 H HN 0.529 nan 8.280 nan 0.000 0.495 61 E N -0.106 120.056 120.200 -0.062 0.000 2.038 61 E HA -0.224 4.128 4.350 0.004 0.000 0.195 61 E C 2.367 178.917 176.600 -0.084 0.000 1.000 61 E CA 0.955 57.282 56.400 -0.123 0.000 0.803 61 E CB 0.103 29.782 29.700 -0.035 0.000 0.750 61 E HN 0.334 nan 8.360 nan 0.000 0.448 62 R N -0.037 120.448 120.500 -0.025 0.000 2.119 62 R HA -0.178 4.164 4.340 0.004 0.000 0.246 62 R C 2.298 178.592 176.300 -0.010 0.000 1.146 62 R CA 1.240 57.336 56.100 -0.007 0.000 0.962 62 R CB -0.645 29.664 30.300 0.015 0.000 0.863 62 R HN 0.387 nan 8.270 nan 0.000 0.442 63 M N 0.614 120.204 119.600 -0.016 0.000 2.086 63 M HA -0.127 4.355 4.480 0.004 0.000 0.261 63 M C 1.768 178.046 176.300 -0.036 0.000 1.067 63 M CA 1.609 56.904 55.300 -0.008 0.000 1.116 63 M CB -0.428 32.185 32.600 0.022 0.000 1.348 63 M HN 0.035 nan 8.290 nan 0.000 0.407 64 E N -0.384 119.747 120.200 -0.114 0.000 2.190 64 E HA -0.062 4.291 4.350 0.004 0.000 0.191 64 E C 1.963 178.521 176.600 -0.069 0.000 0.978 64 E CA 0.733 57.067 56.400 -0.110 0.000 0.839 64 E CB -0.150 29.418 29.700 -0.220 0.000 0.787 64 E HN 0.540 nan 8.360 nan 0.000 0.473 65 Q N -0.211 119.546 119.800 -0.073 0.000 2.402 65 Q HA 0.177 4.519 4.340 0.004 0.000 0.206 65 Q C 1.426 177.415 176.000 -0.018 0.000 0.919 65 Q CA 0.464 56.241 55.803 -0.043 0.000 0.923 65 Q CB 0.893 29.603 28.738 -0.047 0.000 1.048 65 Q HN 0.077 nan 8.270 nan 0.000 0.515 66 S N -0.312 115.384 115.700 -0.006 0.000 3.249 66 S HA 0.133 4.605 4.470 0.004 0.000 0.237 66 S C 1.766 176.394 174.600 0.048 0.000 1.007 66 S CA -0.243 57.964 58.200 0.012 0.000 0.811 66 S CB 0.278 63.483 63.200 0.009 0.000 0.832 66 S HN 0.041 nan 8.310 nan 0.000 0.573 67 I N 3.123 123.736 120.570 0.070 0.000 2.070 67 I HA -0.090 4.082 4.170 0.004 0.000 0.224 67 I C 2.329 178.593 176.117 0.244 0.000 1.049 67 I CA 1.358 62.749 61.300 0.152 0.000 1.334 67 I CB -1.775 36.289 38.000 0.106 0.000 1.095 67 I HN 0.210 nan 8.210 nan 0.000 0.391 68 L N 0.677 121.994 121.223 0.156 0.000 2.082 68 L HA -0.242 4.100 4.340 0.004 0.000 0.223 68 L C -0.130 176.864 176.870 0.207 0.000 1.086 68 L CA 2.031 56.969 54.840 0.164 0.000 0.793 68 L CB -2.301 39.786 42.059 0.048 0.000 0.896 68 L HN 0.237 nan 8.230 nan 0.000 0.441 69 P HA -0.175 nan 4.420 nan 0.000 0.219 69 P C 1.763 179.087 177.300 0.041 0.000 1.146 69 P CA 1.240 64.376 63.100 0.060 0.000 0.808 69 P CB 0.002 31.715 31.700 0.022 0.000 0.779 70 L N -3.191 118.061 121.223 0.048 0.000 2.362 70 L HA -0.077 4.265 4.340 0.004 0.000 0.219 70 L C 1.308 177.986 176.870 -0.319 0.000 1.134 70 L CA 1.120 55.866 54.840 -0.158 0.000 0.807 70 L CB -0.661 41.243 42.059 -0.259 0.000 0.927 70 L HN -0.025 nan 8.230 nan 0.000 0.447 71 F N -0.045 119.865 119.950 -0.067 0.000 2.653 71 F HA 0.352 4.882 4.527 0.004 0.000 0.304 71 F C 1.537 177.291 175.800 -0.076 0.000 1.092 71 F CA -0.754 57.195 58.000 -0.085 0.000 1.279 71 F CB -0.350 38.619 39.000 -0.051 0.000 1.044 71 F HN -0.143 nan 8.300 nan 0.000 0.564 72 A N 0.408 123.274 122.820 0.077 0.000 2.609 72 A HA 0.323 4.645 4.320 0.004 0.000 0.232 72 A C 1.784 179.372 177.584 0.006 0.000 1.041 72 A CA 1.046 53.106 52.037 0.038 0.000 0.753 72 A CB -0.730 18.275 19.000 0.008 0.000 0.966 72 A HN 1.057 nan 8.150 nan 0.000 0.510 73 G N 1.672 110.484 108.800 0.020 0.000 2.257 73 G HA2 -0.324 3.638 3.960 0.004 0.000 0.267 73 G HA3 -0.324 3.638 3.960 0.004 0.000 0.267 73 G C 0.864 175.779 174.900 0.024 0.000 0.984 73 G CA 0.983 46.090 45.100 0.012 0.000 0.626 73 G HN 0.904 nan 8.290 nan 0.000 0.540 74 R N -0.498 120.013 120.500 0.019 0.000 2.577 74 R HA 0.392 4.734 4.340 0.004 0.000 0.344 74 R C 0.295 176.723 176.300 0.214 0.000 1.037 74 R CA -0.273 55.846 56.100 0.033 0.000 1.102 74 R CB 0.512 30.565 30.300 -0.411 0.000 1.313 74 R HN 0.407 nan 8.270 nan 0.000 0.561 75 I N 2.458 123.120 120.570 0.155 0.000 2.291 75 I HA 0.161 4.333 4.170 0.004 0.000 0.290 75 I C 0.019 176.209 176.117 0.121 0.000 1.050 75 I CA -0.387 60.993 61.300 0.133 0.000 1.245 75 I CB 0.951 39.001 38.000 0.083 0.000 1.405 75 I HN -0.097 nan 8.210 nan 0.000 0.478 76 L N 9.238 130.541 121.223 0.133 0.000 2.360 76 L HA 0.326 4.669 4.340 0.004 0.000 0.276 76 L C -1.931 175.007 176.870 0.113 0.000 1.121 76 L CA -1.545 53.354 54.840 0.098 0.000 0.845 76 L CB 0.374 42.477 42.059 0.073 0.000 1.143 76 L HN 0.335 nan 8.230 nan 0.000 0.452 77 P HA 0.087 nan 4.420 nan 0.000 0.281 77 P C -1.055 176.330 177.300 0.141 0.000 1.264 77 P CA -0.473 62.692 63.100 0.108 0.000 0.824 77 P CB 1.055 32.797 31.700 0.070 0.000 1.092 78 F N 2.419 122.359 119.950 -0.017 0.000 2.329 78 F HA 0.215 4.742 4.527 0.000 0.000 0.362 78 F C -0.083 175.673 175.800 -0.073 0.000 1.113 78 F CA -0.660 57.304 58.000 -0.060 0.000 1.212 78 F CB -0.386 38.511 39.000 -0.171 0.000 1.509 78 F HN 0.163 nan 8.300 nan 0.000 0.546 79 D N 1.675 121.896 120.400 -0.297 0.000 2.432 79 D HA 0.090 4.732 4.640 0.004 0.000 0.258 79 D C 1.249 177.329 176.300 -0.367 0.000 1.146 79 D CA -0.474 53.384 54.000 -0.236 0.000 1.015 79 D CB 0.443 41.176 40.800 -0.111 0.000 1.107 79 D HN 0.341 nan 8.370 nan 0.000 0.529 80 E N -0.004 120.071 120.200 -0.209 0.000 2.108 80 E HA -0.209 4.143 4.350 0.004 0.000 0.203 80 E C -0.865 175.618 176.600 -0.196 0.000 1.022 80 E CA 1.970 58.264 56.400 -0.177 0.000 0.823 80 E CB -1.449 28.195 29.700 -0.093 0.000 0.744 80 E HN 0.373 nan 8.360 nan 0.000 0.456 81 P HA -0.105 nan 4.420 nan 0.000 0.215 81 P C 1.807 178.991 177.300 -0.194 0.000 1.157 81 P CA 1.376 64.387 63.100 -0.149 0.000 0.863 81 P CB -0.103 31.521 31.700 -0.126 0.000 0.787 82 V N 0.306 120.041 119.914 -0.298 0.000 2.453 82 V HA -0.300 3.822 4.120 0.004 0.000 0.252 82 V C 2.455 178.358 176.094 -0.317 0.000 1.068 82 V CA 2.110 64.209 62.300 -0.335 0.000 1.070 82 V CB -1.946 29.561 31.823 -0.527 0.000 0.664 82 V HN 0.117 nan 8.190 nan 0.000 0.461 83 A N 0.166 122.718 122.820 -0.447 0.000 1.940 83 A HA -0.126 4.196 4.320 0.004 0.000 0.219 83 A C 2.466 180.113 177.584 0.105 0.000 1.176 83 A CA 2.186 54.138 52.037 -0.141 0.000 0.631 83 A CB -0.763 18.155 19.000 -0.137 0.000 0.814 83 A HN 0.602 nan 8.150 nan 0.000 0.446 84 A N 0.306 123.134 122.820 0.013 0.000 1.851 84 A HA -0.100 4.222 4.320 0.004 0.000 0.216 84 A C 2.032 179.654 177.584 0.064 0.000 1.195 84 A CA 1.671 53.730 52.037 0.038 0.000 0.622 84 A CB -0.612 18.381 19.000 -0.012 0.000 0.831 84 A HN 0.396 nan 8.150 nan 0.000 0.444 85 I N -1.229 119.365 120.570 0.040 0.000 2.113 85 I HA -0.303 3.869 4.170 0.004 0.000 0.242 85 I C 2.403 178.591 176.117 0.117 0.000 1.064 85 I CA 2.165 63.495 61.300 0.049 0.000 1.320 85 I CB -1.701 36.321 38.000 0.037 0.000 1.028 85 I HN 0.603 nan 8.210 nan 0.000 0.406 86 Y N 2.082 122.446 120.300 0.108 0.000 2.030 86 Y HA -0.377 4.176 4.550 0.005 0.000 0.272 86 Y C 2.632 178.616 175.900 0.140 0.000 1.185 86 Y CA 2.620 60.842 58.100 0.204 0.000 1.120 86 Y CB -0.694 37.998 38.460 0.387 0.000 0.955 86 Y HN 0.164 nan 8.280 nan 0.000 0.495 87 A N 0.164 123.050 122.820 0.111 0.000 1.986 87 A HA -0.318 4.004 4.320 0.004 0.000 0.220 87 A C 2.121 179.644 177.584 -0.101 0.000 1.171 87 A CA 2.328 54.347 52.037 -0.030 0.000 0.640 87 A CB -0.974 18.102 19.000 0.127 0.000 0.811 87 A HN 0.810 nan 8.150 nan 0.000 0.451 88 Q N -0.974 118.793 119.800 -0.054 0.000 2.212 88 Q HA 0.019 4.361 4.340 0.004 0.000 0.199 88 Q C 1.649 177.612 176.000 -0.062 0.000 0.950 88 Q CA 1.226 56.995 55.803 -0.056 0.000 0.863 88 Q CB -0.325 28.379 28.738 -0.056 0.000 0.944 88 Q HN 0.402 nan 8.270 nan 0.000 0.465 89 I N 1.221 121.744 120.570 -0.078 0.000 2.226 89 I HA -0.184 3.988 4.170 0.004 0.000 0.245 89 I C 2.383 178.430 176.117 -0.116 0.000 1.100 89 I CA 1.482 62.745 61.300 -0.061 0.000 1.374 89 I CB -0.944 37.037 38.000 -0.031 0.000 1.057 89 I HN 0.339 nan 8.210 nan 0.000 0.413 90 R N 0.600 120.956 120.500 -0.239 0.000 2.073 90 R HA -0.086 4.256 4.340 0.004 0.000 0.229 90 R C 2.524 178.732 176.300 -0.153 0.000 1.120 90 R CA 1.628 57.578 56.100 -0.249 0.000 0.967 90 R CB -0.360 29.697 30.300 -0.405 0.000 0.862 90 R HN 0.484 nan 8.270 nan 0.000 0.436 91 S N 0.543 116.175 115.700 -0.113 0.000 2.353 91 S HA -0.237 4.235 4.470 0.004 0.000 0.222 91 S C 1.977 176.571 174.600 -0.009 0.000 1.035 91 S CA 1.107 59.279 58.200 -0.046 0.000 1.025 91 S CB -0.857 62.332 63.200 -0.018 0.000 0.902 91 S HN 0.366 nan 8.310 nan 0.000 0.440 92 Y N 2.925 123.126 120.300 -0.164 0.000 2.315 92 Y HA 0.037 4.588 4.550 0.003 0.000 0.288 92 Y C 2.583 178.293 175.900 -0.317 0.000 1.154 92 Y CA 0.400 58.355 58.100 -0.241 0.000 1.229 92 Y CB -0.974 37.329 38.460 -0.263 0.000 0.980 92 Y HN 0.376 nan 8.280 nan 0.000 0.540 93 A N -0.381 122.284 122.820 -0.257 0.000 1.898 93 A HA -0.114 4.208 4.320 0.004 0.000 0.214 93 A C 2.187 179.658 177.584 -0.188 0.000 1.183 93 A CA 1.547 53.404 52.037 -0.300 0.000 0.622 93 A CB -0.522 18.343 19.000 -0.224 0.000 0.824 93 A HN 0.338 nan 8.150 nan 0.000 0.444 94 K N 0.397 120.722 120.400 -0.124 0.000 2.147 94 K HA -0.102 4.220 4.320 0.004 0.000 0.205 94 K C 1.599 178.180 176.600 -0.032 0.000 1.049 94 K CA 1.866 58.112 56.287 -0.069 0.000 0.936 94 K CB -0.485 31.983 32.500 -0.054 0.000 0.722 94 K HN 0.544 nan 8.250 nan 0.000 0.446 95 T N -2.185 112.362 114.554 -0.011 0.000 3.324 95 T HA 0.058 4.410 4.350 0.004 0.000 0.250 95 T C -0.067 174.774 174.700 0.235 0.000 1.059 95 T CA 0.016 62.165 62.100 0.080 0.000 0.951 95 T CB -0.258 68.682 68.868 0.120 0.000 1.030 95 T HN 0.178 nan 8.240 nan 0.000 0.576 96 H N -0.908 118.038 119.070 -0.206 0.000 3.043 96 H HA 0.444 5.003 4.556 0.004 0.000 0.244 96 H C 1.578 176.816 175.328 -0.150 0.000 1.199 96 H CA -0.530 55.386 56.048 -0.220 0.000 0.956 96 H CB 0.485 30.023 29.762 -0.375 0.000 2.305 96 H HN 0.375 nan 8.280 nan 0.000 0.665 97 G N 1.145 109.936 108.800 -0.015 0.000 4.825 97 G HA2 -0.430 3.532 3.960 0.004 0.000 0.224 97 G HA3 -0.430 3.532 3.960 0.004 0.000 0.224 97 G C 0.706 175.589 174.900 -0.029 0.000 1.356 97 G CA 0.592 45.678 45.100 -0.023 0.000 0.966 97 G HN 0.336 nan 8.290 nan 0.000 0.690 98 K N 3.275 123.659 120.400 -0.026 0.000 2.405 98 K HA 0.238 4.560 4.320 0.004 0.000 0.273 98 K C 0.834 177.382 176.600 -0.087 0.000 1.116 98 K CA 0.749 57.014 56.287 -0.036 0.000 1.155 98 K CB 0.298 32.771 32.500 -0.045 0.000 0.858 98 K HN 0.673 nan 8.250 nan 0.000 0.477 99 E N 4.532 124.690 120.200 -0.071 0.000 2.277 99 E HA 0.277 4.629 4.350 0.004 0.000 0.274 99 E C -0.291 176.239 176.600 -0.117 0.000 1.022 99 E CA -0.420 55.925 56.400 -0.092 0.000 0.853 99 E CB 1.104 30.762 29.700 -0.070 0.000 1.086 99 E HN 0.395 nan 8.360 nan 0.000 0.397 100 I N 1.006 121.489 120.570 -0.145 0.000 2.509 100 I HA 0.436 4.608 4.170 0.004 0.000 0.293 100 I C -0.106 175.912 176.117 -0.166 0.000 1.020 100 I CA -1.159 60.032 61.300 -0.182 0.000 1.088 100 I CB 1.980 39.851 38.000 -0.215 0.000 1.267 100 I HN 0.675 nan 8.210 nan 0.000 0.430 101 A N 3.989 126.704 122.820 -0.176 0.000 2.322 101 A HA 0.654 4.976 4.320 0.004 0.000 0.269 101 A C 1.205 178.670 177.584 -0.199 0.000 1.094 101 A CA 0.309 52.250 52.037 -0.160 0.000 0.807 101 A CB 0.807 19.718 19.000 -0.149 0.000 1.047 101 A HN 0.957 nan 8.150 nan 0.000 0.487 102 A N 1.721 124.414 122.820 -0.212 0.000 1.870 102 A HA -0.037 4.285 4.320 0.004 0.000 0.219 102 A C 2.485 179.597 177.584 -0.787 0.000 1.224 102 A CA 3.327 55.127 52.037 -0.394 0.000 0.650 102 A CB -1.465 17.291 19.000 -0.406 0.000 0.836 102 A HN 1.956 nan 8.150 nan 0.000 0.454 103 A N -0.340 122.114 122.820 -0.610 0.000 1.884 103 A HA -0.313 4.009 4.320 0.004 0.000 0.219 103 A C 1.780 179.237 177.584 -0.212 0.000 1.197 103 A CA 2.366 54.148 52.037 -0.425 0.000 0.637 103 A CB -0.979 17.915 19.000 -0.176 0.000 0.827 103 A HN 0.540 nan 8.150 nan 0.000 0.450 104 D N -0.727 119.563 120.400 -0.183 0.000 2.178 104 D HA -0.064 4.578 4.640 0.004 0.000 0.201 104 D C 2.035 178.285 176.300 -0.084 0.000 0.980 104 D CA 1.352 55.242 54.000 -0.182 0.000 0.842 104 D CB -0.697 39.841 40.800 -0.437 0.000 0.948 104 D HN 0.482 nan 8.370 nan 0.000 0.472 105 G N -0.341 108.420 108.800 -0.065 0.000 2.402 105 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 105 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 105 G C 1.545 176.732 174.900 0.479 0.000 1.162 105 G CA 0.365 45.556 45.100 0.152 0.000 0.777 105 G HN 0.343 nan 8.290 nan 0.000 0.539 106 Y N 0.158 120.623 120.300 0.275 0.000 2.070 106 Y HA -0.191 4.362 4.550 0.004 0.000 0.280 106 Y C 2.876 178.951 175.900 0.292 0.000 1.148 106 Y CA 0.407 58.603 58.100 0.160 0.000 1.125 106 Y CB -0.285 38.034 38.460 -0.235 0.000 0.975 106 Y HN 0.079 nan 8.280 nan 0.000 0.492 107 I N 0.469 121.291 120.570 0.419 0.000 2.118 107 I HA -0.351 3.821 4.170 0.004 0.000 0.241 107 I C 2.622 178.990 176.117 0.418 0.000 1.070 107 I CA 1.593 63.125 61.300 0.388 0.000 1.327 107 I CB -1.194 37.051 38.000 0.408 0.000 1.034 107 I HN 0.196 nan 8.210 nan 0.000 0.405 108 A N 0.341 123.484 122.820 0.538 0.000 1.849 108 A HA -0.235 4.087 4.320 0.004 0.000 0.217 108 A C 2.552 180.331 177.584 0.325 0.000 1.202 108 A CA 2.686 55.017 52.037 0.491 0.000 0.629 108 A CB -1.470 17.784 19.000 0.422 0.000 0.834 108 A HN 0.443 nan 8.150 nan 0.000 0.447 109 A N -1.207 121.820 122.820 0.344 0.000 1.896 109 A HA -0.246 4.077 4.320 0.004 0.000 0.220 109 A C 2.332 180.058 177.584 0.236 0.000 1.206 109 A CA 2.924 55.145 52.037 0.307 0.000 0.647 109 A CB -1.671 17.626 19.000 0.495 0.000 0.828 109 A HN 0.510 nan 8.150 nan 0.000 0.455 110 T N 0.099 114.833 114.554 0.299 0.000 2.622 110 T HA -0.079 4.273 4.350 0.004 0.000 0.266 110 T C 2.257 177.080 174.700 0.204 0.000 1.047 110 T CA 2.196 64.443 62.100 0.246 0.000 1.159 110 T CB -0.720 68.323 68.868 0.290 0.000 0.863 110 T HN 0.722 nan 8.240 nan 0.000 0.422 111 A N 1.611 124.547 122.820 0.192 0.000 1.869 111 A HA -0.252 4.070 4.320 0.004 0.000 0.218 111 A C 2.207 179.852 177.584 0.102 0.000 1.203 111 A CA 2.486 54.605 52.037 0.137 0.000 0.638 111 A CB -0.790 18.280 19.000 0.116 0.000 0.831 111 A HN 0.524 nan 8.150 nan 0.000 0.450 112 K N -0.725 119.735 120.400 0.100 0.000 2.034 112 K HA -0.301 4.021 4.320 0.004 0.000 0.214 112 K C 2.408 179.001 176.600 -0.013 0.000 1.051 112 K CA 2.124 58.443 56.287 0.053 0.000 0.931 112 K CB -0.283 32.253 32.500 0.061 0.000 0.715 112 K HN 0.664 nan 8.250 nan 0.000 0.446 113 Q N -0.166 119.591 119.800 -0.072 0.000 2.029 113 Q HA -0.231 4.111 4.340 0.004 0.000 0.209 113 Q C 1.396 177.230 176.000 -0.278 0.000 0.999 113 Q CA 1.883 57.553 55.803 -0.222 0.000 0.857 113 Q CB -0.168 28.336 28.738 -0.390 0.000 0.926 113 Q HN 0.565 nan 8.270 nan 0.000 0.415 114 H N -0.184 118.867 119.070 -0.032 0.000 2.556 114 H HA 0.092 4.649 4.556 0.003 0.000 0.273 114 H C 0.322 175.617 175.328 -0.055 0.000 1.030 114 H CA 0.725 56.736 56.048 -0.062 0.000 1.156 114 H CB -0.006 29.685 29.762 -0.118 0.000 1.326 114 H HN 0.209 nan 8.280 nan 0.000 0.609 115 S N 0.654 116.368 115.700 0.023 0.000 3.484 115 S HA -0.192 4.280 4.470 0.004 0.000 0.384 115 S C 0.360 174.980 174.600 0.033 0.000 0.932 115 S CA 0.256 58.471 58.200 0.024 0.000 1.293 115 S CB -1.116 62.092 63.200 0.013 0.000 0.919 115 S HN 0.398 nan 8.310 nan 0.000 0.540 116 M N 0.553 120.179 119.600 0.042 0.000 2.872 116 M HA 0.472 4.954 4.480 0.004 0.000 0.290 116 M C 0.336 176.668 176.300 0.055 0.000 1.180 116 M CA -0.658 54.662 55.300 0.033 0.000 0.839 116 M CB 1.767 34.369 32.600 0.002 0.000 1.667 116 M HN 0.222 nan 8.290 nan 0.000 0.512 117 T N 0.986 115.579 114.554 0.065 0.000 2.807 117 T HA 0.505 4.857 4.350 0.004 0.000 0.279 117 T C -0.815 173.927 174.700 0.070 0.000 0.993 117 T CA -0.568 61.581 62.100 0.082 0.000 0.970 117 T CB 1.350 70.284 68.868 0.110 0.000 0.950 117 T HN 0.303 nan 8.240 nan 0.000 0.441 118 V N 2.989 122.902 119.914 -0.002 0.000 2.461 118 V HA 0.597 4.719 4.120 0.004 0.000 0.275 118 V C 0.434 176.505 176.094 -0.038 0.000 1.047 118 V CA -0.756 61.474 62.300 -0.116 0.000 0.955 118 V CB 1.065 32.590 31.823 -0.497 0.000 0.988 118 V HN 1.043 nan 8.190 nan 0.000 0.471 119 A N 4.023 126.876 122.820 0.055 0.000 2.341 119 A HA 0.699 5.021 4.320 0.004 0.000 0.326 119 A C 0.044 177.656 177.584 0.047 0.000 1.402 119 A CA -0.243 51.868 52.037 0.124 0.000 0.957 119 A CB 0.799 20.007 19.000 0.347 0.000 1.151 119 A HN 0.790 nan 8.150 nan 0.000 0.533 120 T N 0.361 114.901 114.554 -0.023 0.000 2.865 120 T HA 0.436 4.788 4.350 0.004 0.000 0.294 120 T C 0.902 175.602 174.700 0.000 0.000 1.119 120 T CA -0.508 61.602 62.100 0.017 0.000 1.007 120 T CB 1.504 70.352 68.868 -0.033 0.000 1.225 120 T HN 0.630 nan 8.240 nan 0.000 0.515 121 R N 0.039 120.485 120.500 -0.090 0.000 2.254 121 R HA 0.164 4.507 4.340 0.004 0.000 0.195 121 R C -0.494 175.605 176.300 -0.334 0.000 0.957 121 R CA 0.447 56.270 56.100 -0.460 0.000 1.024 121 R CB 0.270 29.874 30.300 -1.161 0.000 0.952 121 R HN 0.472 nan 8.270 nan 0.000 0.484 122 D N 0.654 120.980 120.400 -0.123 0.000 2.930 122 D HA 0.015 4.657 4.640 0.004 0.000 0.304 122 D C 0.794 177.173 176.300 0.132 0.000 1.298 122 D CA 0.080 54.063 54.000 -0.029 0.000 0.949 122 D CB 1.405 42.206 40.800 0.002 0.000 1.013 122 D HN 0.201 nan 8.370 nan 0.000 0.510 123 T N -2.696 111.903 114.554 0.076 0.000 2.977 123 T HA -0.120 4.232 4.350 0.004 0.000 0.271 123 T C 2.118 176.954 174.700 0.227 0.000 1.105 123 T CA 1.121 63.332 62.100 0.184 0.000 1.116 123 T CB -0.136 68.771 68.868 0.066 0.000 0.878 123 T HN 0.232 nan 8.240 nan 0.000 0.509 124 G N 1.601 110.465 108.800 0.107 0.000 2.606 124 G HA2 -0.298 3.664 3.960 0.004 0.000 0.221 124 G HA3 -0.298 3.664 3.960 0.004 0.000 0.221 124 G C 1.811 176.878 174.900 0.279 0.000 1.152 124 G CA 1.471 46.623 45.100 0.088 0.000 0.765 124 G HN 0.657 nan 8.290 nan 0.000 0.595 125 S N 0.904 116.703 115.700 0.166 0.000 2.317 125 S HA 0.031 4.503 4.470 0.004 0.000 0.212 125 S C 1.934 176.568 174.600 0.057 0.000 1.030 125 S CA 1.018 59.231 58.200 0.022 0.000 0.970 125 S CB -0.821 62.212 63.200 -0.279 0.000 0.928 125 S HN 0.280 nan 8.310 nan 0.000 0.451 126 F N 2.639 122.670 119.950 0.134 0.000 2.158 126 F HA -0.269 4.260 4.527 0.003 0.000 0.299 126 F C 2.128 178.005 175.800 0.128 0.000 1.060 126 F CA 1.645 59.712 58.000 0.112 0.000 1.284 126 F CB -1.100 37.970 39.000 0.117 0.000 1.035 126 F HN 0.341 nan 8.300 nan 0.000 0.496 127 F N 0.530 120.590 119.950 0.184 0.000 2.171 127 F HA -0.015 4.514 4.527 0.004 0.000 0.300 127 F C 2.104 177.960 175.800 0.093 0.000 1.090 127 F CA 0.611 58.691 58.000 0.133 0.000 1.293 127 F CB -1.497 37.563 39.000 0.099 0.000 1.013 127 F HN -0.116 nan 8.300 nan 0.000 0.486 128 A N 0.661 122.778 122.820 -1.173 0.000 2.172 128 A HA 0.240 4.562 4.320 0.004 0.000 0.216 128 A C 2.221 179.574 177.584 -0.385 0.000 1.154 128 A CA 1.085 52.523 52.037 -0.999 0.000 0.701 128 A CB -1.359 17.122 19.000 -0.864 0.000 0.789 128 A HN 0.603 nan 8.150 nan 0.000 0.465 129 A N -0.542 122.168 122.820 -0.184 0.000 2.251 129 A HA 0.259 4.581 4.320 0.004 0.000 0.209 129 A C 0.380 177.986 177.584 0.036 0.000 1.187 129 A CA 0.714 52.729 52.037 -0.036 0.000 0.823 129 A CB -0.173 18.857 19.000 0.050 0.000 0.846 129 A HN 0.488 nan 8.150 nan 0.000 0.486 130 D N -1.165 119.252 120.400 0.028 0.000 2.800 130 D HA -0.120 4.522 4.640 0.004 0.000 0.232 130 D C -0.341 176.012 176.300 0.089 0.000 1.137 130 D CA 1.042 55.084 54.000 0.070 0.000 0.718 130 D CB -2.062 38.780 40.800 0.069 0.000 1.084 130 D HN 0.245 nan 8.370 nan 0.000 0.432 131 V N -0.213 119.778 119.914 0.128 0.000 2.876 131 V HA 0.711 4.833 4.120 0.004 0.000 0.312 131 V C 0.340 176.527 176.094 0.155 0.000 1.085 131 V CA -0.732 61.651 62.300 0.139 0.000 0.945 131 V CB 2.182 34.108 31.823 0.172 0.000 1.017 131 V HN 0.367 nan 8.190 nan 0.000 0.428 132 A N 3.704 126.600 122.820 0.126 0.000 2.492 132 A HA 0.589 4.911 4.320 0.004 0.000 0.254 132 A C -0.107 177.554 177.584 0.129 0.000 1.091 132 A CA 0.094 52.212 52.037 0.135 0.000 0.768 132 A CB 0.124 19.194 19.000 0.117 0.000 1.028 132 A HN 1.446 nan 8.150 nan 0.000 0.498 133 V N 0.251 120.258 119.914 0.156 0.000 3.046 133 V HA 0.938 5.060 4.120 0.004 0.000 0.316 133 V C -0.739 175.472 176.094 0.194 0.000 1.104 133 V CA -1.031 61.343 62.300 0.123 0.000 1.006 133 V CB 1.766 33.663 31.823 0.124 0.000 1.058 133 V HN 1.058 nan 8.190 nan 0.000 0.440 134 F N 2.307 122.233 119.950 -0.041 0.000 2.630 134 F HA 0.551 5.079 4.527 0.003 0.000 0.325 134 F C -0.872 174.816 175.800 -0.187 0.000 1.184 134 F CA -0.602 57.342 58.000 -0.094 0.000 1.011 134 F CB 1.762 40.700 39.000 -0.103 0.000 1.268 134 F HN 0.715 nan 8.300 nan 0.000 0.480 135 N N 8.022 126.161 118.700 -0.935 0.000 2.437 135 N HA 0.314 5.056 4.740 0.004 0.000 0.243 135 N C -1.948 172.875 175.510 -1.146 0.000 1.041 135 N CA -2.261 50.339 53.050 -0.751 0.000 0.940 135 N CB 1.722 39.829 38.487 -0.634 0.000 1.133 135 N HN 0.389 nan 8.380 nan 0.000 0.506 136 P HA -0.074 nan 4.420 nan 0.000 0.230 136 P C 1.225 178.232 177.300 -0.487 0.000 1.158 136 P CA 0.765 63.356 63.100 -0.848 0.000 0.769 136 P CB 0.178 31.427 31.700 -0.751 0.000 0.807 137 W N -0.393 120.632 121.300 -0.459 0.000 2.436 137 W HA -0.050 4.612 4.660 0.003 0.000 0.284 137 W C 1.473 177.895 176.519 -0.162 0.000 1.225 137 W CA 0.721 57.899 57.345 -0.279 0.000 1.271 137 W CB -0.688 28.585 29.460 -0.311 0.000 1.114 137 W HN 0.124 nan 8.180 nan 0.000 0.559 138 H N -0.302 118.721 119.070 -0.078 0.000 2.344 138 H HA 0.326 4.885 4.556 0.004 0.000 0.333 138 H C 0.608 175.837 175.328 -0.165 0.000 1.607 138 H CA 0.131 56.109 56.048 -0.115 0.000 1.455 138 H CB -0.160 29.507 29.762 -0.159 0.000 1.716 138 H HN -0.214 nan 8.280 nan 0.000 0.646 139 L N -0.242 120.971 121.223 -0.016 0.000 2.421 139 L HA 0.395 4.737 4.340 0.004 0.000 0.267 139 L C 0.168 176.868 176.870 -0.283 0.000 1.036 139 L CA -0.681 54.070 54.840 -0.148 0.000 0.829 139 L CB 0.825 42.773 42.059 -0.185 0.000 1.437 139 L HN 0.431 nan 8.230 nan 0.000 0.488 140 E N -0.389 119.580 120.200 -0.385 0.000 2.234 140 E HA 0.415 4.767 4.350 0.004 0.000 0.266 140 E C -1.212 175.041 176.600 -0.579 0.000 0.877 140 E CA -0.634 55.569 56.400 -0.328 0.000 0.758 140 E CB 2.333 32.014 29.700 -0.032 0.000 1.170 140 E HN 0.464 nan 8.360 nan 0.000 0.415 141 H N 0.569 119.584 119.070 -0.091 0.000 3.878 141 H HA 0.350 4.908 4.556 0.004 0.000 0.332 141 H C -0.205 174.945 175.328 -0.295 0.000 1.613 141 H CA -0.470 55.461 56.048 -0.194 0.000 1.413 141 H CB 0.126 29.856 29.762 -0.053 0.000 1.066 141 H HN 0.459 nan 8.280 nan 0.000 0.797 142 H N -0.477 118.647 119.070 0.091 0.000 2.505 142 H HA 0.334 4.892 4.556 0.004 0.000 0.358 142 H C 0.209 175.483 175.328 -0.091 0.000 1.304 142 H CA -0.091 55.969 56.048 0.020 0.000 1.393 142 H CB 0.768 30.559 29.762 0.048 0.000 1.591 142 H HN 0.340 nan 8.280 nan 0.000 0.595 143 H N -1.059 118.140 119.070 0.214 0.000 2.927 143 H HA 0.648 5.206 4.556 0.003 0.000 0.316 143 H C -0.041 175.354 175.328 0.111 0.000 1.403 143 H CA 0.288 56.417 56.048 0.136 0.000 1.288 143 H CB 1.299 31.122 29.762 0.102 0.000 1.944 143 H HN 0.876 nan 8.280 nan 0.000 0.629 144 H N 0.000 119.226 119.070 0.260 0.000 2.539 144 H HA 0.000 4.558 4.556 0.004 0.000 0.296 144 H CA 0.000 nan 56.048 nan 0.000 1.023 144 H CB 0.000 nan 29.762 nan 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496