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 1gqo_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.053 177.300 -0.412 0.000 1.155 1 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 1 P CB 0.000 31.452 31.700 -0.413 0.000 0.726 2 H N 1.297 120.071 119.070 -0.492 0.000 2.800 2 H HA 0.611 5.167 4.556 0.000 0.000 0.322 2 H C -1.030 174.150 175.328 -0.247 0.000 0.979 2 H CA -0.568 55.288 56.048 -0.320 0.000 1.277 2 H CB 0.620 30.365 29.762 -0.029 0.000 1.484 2 H HN 0.175 nan 8.280 nan 0.000 0.512 3 F N 3.994 124.113 119.950 0.281 0.000 2.507 3 F HA 0.309 4.836 4.527 0.000 0.000 0.327 3 F C -0.435 175.177 175.800 -0.314 0.000 1.068 3 F CA -1.173 56.827 58.000 -0.001 0.000 0.965 3 F CB 1.783 40.785 39.000 0.003 0.000 1.192 3 F HN 0.233 nan 8.300 nan 0.000 0.476 4 L N 4.151 125.152 121.223 -0.371 0.000 2.282 4 L HA 0.456 4.796 4.340 0.000 0.000 0.288 4 L C -0.979 175.730 176.870 -0.269 0.000 1.033 4 L CA -0.799 53.667 54.840 -0.624 0.000 0.807 4 L CB 0.986 42.559 42.059 -0.809 0.000 1.209 4 L HN 0.480 nan 8.230 nan 0.000 0.423 5 I N 6.846 127.252 120.570 -0.273 0.000 2.307 5 I HA 0.257 4.427 4.170 0.000 0.000 0.287 5 I C -0.024 176.095 176.117 0.005 0.000 1.054 5 I CA -0.205 61.027 61.300 -0.113 0.000 1.218 5 I CB 1.054 38.936 38.000 -0.196 0.000 1.398 5 I HN 0.482 nan 8.210 nan 0.000 0.475 6 L N 7.356 128.607 121.223 0.046 0.000 2.287 6 L HA 0.444 4.784 4.340 0.000 0.000 0.287 6 L C -0.355 176.561 176.870 0.077 0.000 1.022 6 L CA -0.320 54.572 54.840 0.087 0.000 0.814 6 L CB 0.864 42.965 42.059 0.069 0.000 1.217 6 L HN 0.531 nan 8.230 nan 0.000 0.420 7 N N 3.085 121.814 118.700 0.049 0.000 2.362 7 N HA 0.432 5.172 4.740 0.000 0.000 0.298 7 N C -0.046 175.434 175.510 -0.050 0.000 1.048 7 N CA -0.290 52.767 53.050 0.012 0.000 0.858 7 N CB 2.456 40.954 38.487 0.018 0.000 1.218 7 N HN 0.693 nan 8.380 nan 0.000 0.488 8 G N 1.115 109.890 108.800 -0.041 0.000 2.583 8 G HA2 0.425 4.386 3.960 0.000 0.000 0.280 8 G HA3 0.425 4.386 3.960 0.000 0.000 0.280 8 G C -2.600 172.271 174.900 -0.049 0.000 1.376 8 G CA -1.074 43.997 45.100 -0.048 0.000 1.043 8 G HN 0.280 nan 8.290 nan 0.000 0.538 9 P HA 0.043 nan 4.420 nan 0.000 0.266 9 P C -0.213 177.073 177.300 -0.023 0.000 1.195 9 P CA 0.220 63.302 63.100 -0.031 0.000 0.768 9 P CB 0.656 32.344 31.700 -0.020 0.000 0.838 10 N N -0.274 118.405 118.700 -0.036 0.000 2.955 10 N HA -0.152 4.588 4.740 0.000 0.000 0.230 10 N C 1.015 176.477 175.510 -0.080 0.000 0.891 10 N CA 1.087 54.109 53.050 -0.047 0.000 1.002 10 N CB -1.985 36.489 38.487 -0.022 0.000 1.063 10 N HN 0.202 nan 8.380 nan 0.000 0.601 11 V N 2.406 122.277 119.914 -0.072 0.000 2.515 11 V HA -0.215 3.905 4.120 0.000 0.000 0.250 11 V C 2.278 178.314 176.094 -0.097 0.000 1.058 11 V CA 2.117 64.368 62.300 -0.081 0.000 1.064 11 V CB -0.458 31.344 31.823 -0.036 0.000 0.675 11 V HN 0.540 nan 8.190 nan 0.000 0.461 12 N N 1.053 119.697 118.700 -0.092 0.000 2.430 12 N HA -0.222 4.518 4.740 0.000 0.000 0.186 12 N C 1.522 176.977 175.510 -0.092 0.000 1.032 12 N CA 1.059 54.053 53.050 -0.093 0.000 0.893 12 N CB -0.400 38.036 38.487 -0.085 0.000 0.957 12 N HN 0.370 nan 8.380 nan 0.000 0.442 13 R N -0.044 120.395 120.500 -0.101 0.000 2.310 13 R HA 0.180 4.520 4.340 0.000 0.000 0.202 13 R C 0.018 176.235 176.300 -0.139 0.000 0.933 13 R CA -0.593 55.446 56.100 -0.102 0.000 1.054 13 R CB -0.424 29.823 30.300 -0.088 0.000 0.985 13 R HN 0.157 nan 8.270 nan 0.000 0.489 14 L N 1.300 122.418 121.223 -0.175 0.000 2.737 14 L HA -0.038 4.302 4.340 0.000 0.000 0.275 14 L C 1.448 178.251 176.870 -0.112 0.000 1.179 14 L CA 1.519 56.239 54.840 -0.201 0.000 0.970 14 L CB -0.443 41.521 42.059 -0.159 0.000 1.268 14 L HN 0.625 nan 8.230 nan 0.000 0.485 15 G N 1.736 110.485 108.800 -0.085 0.000 2.481 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.200 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.200 15 G C 1.093 175.982 174.900 -0.018 0.000 1.012 15 G CA 0.574 45.653 45.100 -0.034 0.000 0.676 15 G HN 0.656 nan 8.290 nan 0.000 0.488 16 S N 0.894 116.578 115.700 -0.026 0.000 2.400 16 S HA 0.041 4.511 4.470 0.000 0.000 0.232 16 S C 1.363 175.966 174.600 0.006 0.000 1.025 16 S CA 1.781 59.974 58.200 -0.013 0.000 0.993 16 S CB -0.231 62.957 63.200 -0.020 0.000 0.808 16 S HN 1.278 nan 8.310 nan 0.000 0.478 17 R N -0.088 120.423 120.500 0.019 0.000 3.080 17 R HA 0.668 5.008 4.340 0.000 0.000 0.248 17 R C -0.292 176.057 176.300 0.082 0.000 1.324 17 R CA -0.382 55.747 56.100 0.047 0.000 1.036 17 R CB -0.447 29.890 30.300 0.061 0.000 1.360 17 R HN -0.000 nan 8.270 nan 0.000 0.479 18 E N 0.915 121.182 120.200 0.111 0.000 3.437 18 E HA -0.057 4.293 4.350 0.000 0.000 0.262 18 E C -1.927 174.791 176.600 0.197 0.000 0.837 18 E CA 0.105 56.586 56.400 0.136 0.000 0.999 18 E CB -1.144 28.641 29.700 0.142 0.000 0.798 18 E HN 0.463 nan 8.360 nan 0.000 0.535 19 P HA -0.067 nan 4.420 nan 0.000 0.227 19 P C 0.836 178.194 177.300 0.096 0.000 1.161 19 P CA 0.937 64.115 63.100 0.129 0.000 0.788 19 P CB 0.441 32.184 31.700 0.073 0.000 0.822 20 E N 0.399 120.628 120.200 0.047 0.000 2.049 20 E HA -0.161 4.189 4.350 0.000 0.000 0.198 20 E C 1.888 178.456 176.600 -0.053 0.000 1.007 20 E CA 1.620 58.019 56.400 -0.003 0.000 0.809 20 E CB -1.648 28.040 29.700 -0.020 0.000 0.749 20 E HN 0.084 nan 8.360 nan 0.000 0.450 21 V N 0.019 119.848 119.914 -0.141 0.000 2.346 21 V HA -0.128 3.992 4.120 0.000 0.000 0.244 21 V C 1.611 177.531 176.094 -0.291 0.000 1.037 21 V CA 1.615 63.704 62.300 -0.352 0.000 1.029 21 V CB -0.630 30.793 31.823 -0.668 0.000 0.663 21 V HN 0.266 nan 8.190 nan 0.000 0.454 22 F N 0.651 120.602 119.950 0.002 0.000 2.661 22 F HA 0.747 5.274 4.527 0.000 0.000 0.306 22 F C 1.016 176.822 175.800 0.011 0.000 1.094 22 F CA -0.731 57.274 58.000 0.009 0.000 1.254 22 F CB -0.539 38.472 39.000 0.018 0.000 1.040 22 F HN 0.304 nan 8.300 nan 0.000 0.562 23 G N 0.574 109.493 108.800 0.199 0.000 2.541 23 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 23 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 23 G C 0.181 175.139 174.900 0.096 0.000 1.286 23 G CA -0.280 44.890 45.100 0.117 0.000 0.894 23 G HN 0.500 nan 8.290 nan 0.000 0.575 24 R N -0.369 120.164 120.500 0.054 0.000 2.446 24 R HA 0.502 4.842 4.340 0.000 0.000 0.254 24 R C 1.317 177.625 176.300 0.013 0.000 0.918 24 R CA 1.570 57.690 56.100 0.034 0.000 1.069 24 R CB -0.580 29.737 30.300 0.027 0.000 1.194 24 R HN 1.309 nan 8.270 nan 0.000 0.534 25 Q N 1.033 120.839 119.800 0.011 0.000 2.421 25 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 25 Q C -0.190 175.794 176.000 -0.026 0.000 1.013 25 Q CA 0.371 56.168 55.803 -0.011 0.000 0.895 25 Q CB 0.509 29.239 28.738 -0.013 0.000 1.271 25 Q HN 0.355 nan 8.270 nan 0.000 0.460 26 T N -1.467 113.059 114.554 -0.047 0.000 2.880 26 T HA 0.213 4.563 4.350 0.000 0.000 0.279 26 T C 0.911 175.556 174.700 -0.091 0.000 0.990 26 T CA -0.872 61.189 62.100 -0.066 0.000 0.938 26 T CB 0.606 69.434 68.868 -0.066 0.000 1.206 26 T HN 0.524 nan 8.240 nan 0.000 0.573 27 L N 0.729 121.888 121.223 -0.108 0.000 2.083 27 L HA 0.021 4.361 4.340 0.000 0.000 0.209 27 L C 2.603 179.358 176.870 -0.191 0.000 1.083 27 L CA 2.105 56.858 54.840 -0.145 0.000 0.752 27 L CB -1.561 40.416 42.059 -0.137 0.000 0.899 27 L HN 0.958 nan 8.230 nan 0.000 0.433 28 T N -0.583 113.877 114.554 -0.158 0.000 2.674 28 T HA -0.175 4.175 4.350 0.000 0.000 0.265 28 T C 1.489 176.090 174.700 -0.165 0.000 1.039 28 T CA 1.523 63.522 62.100 -0.168 0.000 1.150 28 T CB -0.437 68.362 68.868 -0.114 0.000 0.864 28 T HN 0.394 nan 8.240 nan 0.000 0.427 29 D N 1.214 121.542 120.400 -0.119 0.000 2.116 29 D HA -0.072 4.568 4.640 0.000 0.000 0.193 29 D C 2.108 178.334 176.300 -0.124 0.000 0.998 29 D CA 0.971 54.912 54.000 -0.099 0.000 0.836 29 D CB -0.430 40.331 40.800 -0.065 0.000 0.951 29 D HN 0.373 nan 8.370 nan 0.000 0.449 30 I N 0.913 121.392 120.570 -0.152 0.000 2.286 30 I HA -0.240 3.930 4.170 0.000 0.000 0.248 30 I C 2.543 178.503 176.117 -0.263 0.000 1.115 30 I CA 1.072 62.264 61.300 -0.181 0.000 1.392 30 I CB -0.200 37.676 38.000 -0.208 0.000 1.065 30 I HN 0.006 nan 8.210 nan 0.000 0.418 31 E N 0.638 120.596 120.200 -0.402 0.000 2.072 31 E HA -0.194 4.156 4.350 0.000 0.000 0.191 31 E C 2.033 178.384 176.600 -0.415 0.000 0.985 31 E CA 1.758 57.721 56.400 -0.728 0.000 0.801 31 E CB 0.049 29.148 29.700 -1.002 0.000 0.750 31 E HN 0.351 nan 8.360 nan 0.000 0.452 32 T N 1.166 115.571 114.554 -0.248 0.000 2.746 32 T HA -0.150 4.200 4.350 0.000 0.000 0.267 32 T C 1.231 175.908 174.700 -0.040 0.000 1.039 32 T CA 1.401 63.432 62.100 -0.115 0.000 1.142 32 T CB -0.338 68.475 68.868 -0.092 0.000 0.866 32 T HN 0.228 nan 8.240 nan 0.000 0.444 33 D N 0.960 121.334 120.400 -0.042 0.000 2.117 33 D HA -0.001 4.639 4.640 0.000 0.000 0.197 33 D C 2.152 178.508 176.300 0.093 0.000 0.987 33 D CA 0.754 54.765 54.000 0.019 0.000 0.829 33 D CB -0.325 40.469 40.800 -0.009 0.000 0.961 33 D HN 0.298 nan 8.370 nan 0.000 0.460 34 L N -0.024 121.246 121.223 0.078 0.000 2.141 34 L HA -0.173 4.167 4.340 0.000 0.000 0.209 34 L C 2.983 180.045 176.870 0.320 0.000 1.094 34 L CA 1.253 56.223 54.840 0.218 0.000 0.763 34 L CB -0.672 41.547 42.059 0.267 0.000 0.908 34 L HN 0.050 nan 8.230 nan 0.000 0.437 35 F N -0.196 119.896 119.950 0.236 0.000 2.102 35 F HA -0.265 4.262 4.527 0.000 0.000 0.298 35 F C 2.495 178.389 175.800 0.157 0.000 1.105 35 F CA 2.101 60.230 58.000 0.214 0.000 1.239 35 F CB -1.106 37.982 39.000 0.146 0.000 0.991 35 F HN 0.159 nan 8.300 nan 0.000 0.474 36 Q N -1.316 118.562 119.800 0.131 0.000 2.112 36 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 36 Q C 2.201 178.278 176.000 0.128 0.000 0.987 36 Q CA 2.116 57.983 55.803 0.107 0.000 0.858 36 Q CB -0.593 28.202 28.738 0.095 0.000 0.905 36 Q HN 0.746 nan 8.270 nan 0.000 0.420 37 F N 0.691 120.664 119.950 0.040 0.000 2.113 37 F HA -0.143 4.384 4.527 0.000 0.000 0.297 37 F C 2.184 178.004 175.800 0.034 0.000 1.103 37 F CA 1.205 59.228 58.000 0.038 0.000 1.248 37 F CB -0.418 38.622 39.000 0.066 0.000 0.999 37 F HN 0.013 nan 8.300 nan 0.000 0.475 38 A N 0.191 123.126 122.820 0.191 0.000 1.858 38 A HA -0.184 4.136 4.320 0.000 0.000 0.216 38 A C 2.070 179.623 177.584 -0.050 0.000 1.190 38 A CA 2.046 54.124 52.037 0.069 0.000 0.617 38 A CB -1.316 17.761 19.000 0.127 0.000 0.827 38 A HN 0.361 nan 8.150 nan 0.000 0.443 39 E N -0.669 119.525 120.200 -0.010 0.000 2.086 39 E HA -0.262 4.088 4.350 0.000 0.000 0.205 39 E C 2.302 178.833 176.600 -0.115 0.000 1.027 39 E CA 1.499 57.883 56.400 -0.026 0.000 0.830 39 E CB -1.172 28.529 29.700 0.002 0.000 0.751 39 E HN 0.916 nan 8.360 nan 0.000 0.456 40 A N -0.310 122.395 122.820 -0.191 0.000 2.216 40 A HA 0.269 4.589 4.320 0.000 0.000 0.214 40 A C 2.078 179.362 177.584 -0.500 0.000 1.160 40 A CA 1.500 53.356 52.037 -0.302 0.000 0.725 40 A CB -0.506 18.332 19.000 -0.270 0.000 0.784 40 A HN 0.648 nan 8.150 nan 0.000 0.472 41 L N -2.335 118.589 121.223 -0.499 0.000 2.959 41 L HA 0.416 4.756 4.340 0.000 0.000 0.259 41 L C 0.596 177.238 176.870 -0.379 0.000 1.185 41 L CA 0.288 54.837 54.840 -0.486 0.000 0.998 41 L CB -1.977 39.849 42.059 -0.389 0.000 1.337 41 L HN 0.712 nan 8.230 nan 0.000 0.555 42 H N -0.496 118.520 119.070 -0.090 0.000 2.604 42 H HA -0.062 4.494 4.556 0.000 0.000 0.324 42 H C -0.237 175.045 175.328 -0.077 0.000 1.068 42 H CA 0.940 56.945 56.048 -0.071 0.000 1.091 42 H CB -1.744 27.982 29.762 -0.060 0.000 1.611 42 H HN 1.033 nan 8.280 nan 0.000 0.387 43 I N -2.542 118.023 120.570 -0.008 0.000 3.004 43 I HA 0.462 4.632 4.170 0.000 0.000 0.305 43 I C -0.621 175.433 176.117 -0.106 0.000 1.312 43 I CA -1.456 59.801 61.300 -0.072 0.000 0.992 43 I CB 2.192 40.155 38.000 -0.061 0.000 1.282 43 I HN 0.131 nan 8.210 nan 0.000 0.449 44 Q N 3.509 123.178 119.800 -0.218 0.000 2.226 44 Q HA 0.790 5.130 4.340 0.000 0.000 0.256 44 Q C -1.348 174.559 176.000 -0.154 0.000 0.962 44 Q CA -0.844 54.777 55.803 -0.303 0.000 0.887 44 Q CB 2.750 31.035 28.738 -0.754 0.000 1.282 44 Q HN 0.509 nan 8.270 nan 0.000 0.449 45 L N 0.642 121.826 121.223 -0.064 0.000 2.388 45 L HA 0.602 4.942 4.340 0.000 0.000 0.264 45 L C -0.686 176.167 176.870 -0.029 0.000 0.998 45 L CA -0.760 54.065 54.840 -0.026 0.000 0.817 45 L CB 2.574 44.515 42.059 -0.197 0.000 1.338 45 L HN 0.573 nan 8.230 nan 0.000 0.414 46 T N 1.425 115.899 114.554 -0.132 0.000 2.824 46 T HA 0.639 4.989 4.350 0.000 0.000 0.282 46 T C -0.833 173.634 174.700 -0.389 0.000 0.993 46 T CA -0.332 61.705 62.100 -0.106 0.000 0.967 46 T CB 1.013 69.925 68.868 0.073 0.000 0.960 46 T HN 0.095 nan 8.240 nan 0.000 0.441 47 F N 2.459 122.456 119.950 0.079 0.000 2.450 47 F HA 0.760 5.287 4.527 0.000 0.000 0.332 47 F C -0.354 175.549 175.800 0.172 0.000 1.093 47 F CA -1.175 56.864 58.000 0.066 0.000 1.003 47 F CB 1.381 40.390 39.000 0.015 0.000 1.151 47 F HN 0.467 nan 8.300 nan 0.000 0.474 48 F N 3.357 123.386 119.950 0.132 0.000 2.588 48 F HA 0.384 4.911 4.527 0.000 0.000 0.314 48 F C -1.299 174.541 175.800 0.066 0.000 1.134 48 F CA -0.510 57.537 58.000 0.079 0.000 0.961 48 F CB 1.459 40.478 39.000 0.033 0.000 1.239 48 F HN 0.396 nan 8.300 nan 0.000 0.448 49 Q N 3.926 123.315 119.800 -0.685 0.000 2.377 49 Q HA 0.691 5.031 4.340 0.000 0.000 0.271 49 Q C -1.701 173.771 176.000 -0.881 0.000 1.077 49 Q CA -0.360 55.079 55.803 -0.607 0.000 0.820 49 Q CB 2.333 30.902 28.738 -0.280 0.000 1.347 49 Q HN 0.815 nan 8.270 nan 0.000 0.444 50 S N 2.078 117.488 115.700 -0.484 0.000 2.547 50 S HA 0.406 4.876 4.470 0.000 0.000 0.270 50 S C -0.554 174.012 174.600 -0.056 0.000 1.150 50 S CA -0.531 57.514 58.200 -0.258 0.000 0.850 50 S CB 0.927 64.047 63.200 -0.134 0.000 1.118 50 S HN 0.701 nan 8.310 nan 0.000 0.461 51 N N 1.552 120.289 118.700 0.061 0.000 2.336 51 N HA 0.106 4.846 4.740 0.000 0.000 0.189 51 N C -0.489 174.997 175.510 -0.040 0.000 1.113 51 N CA 0.314 53.373 53.050 0.014 0.000 0.858 51 N CB -0.024 38.450 38.487 -0.022 0.000 0.970 51 N HN 0.598 nan 8.380 nan 0.000 0.471 52 H N 0.563 119.625 119.070 -0.013 0.000 2.488 52 H HA 0.074 4.630 4.556 0.000 0.000 0.322 52 H C 0.909 176.237 175.328 0.002 0.000 1.078 52 H CA -0.263 55.788 56.048 0.006 0.000 1.260 52 H CB 2.254 32.031 29.762 0.026 0.000 1.425 52 H HN 0.201 nan 8.280 nan 0.000 0.471 53 E N 3.361 123.597 120.200 0.060 0.000 2.070 53 E HA -0.177 4.173 4.350 0.000 0.000 0.197 53 E C 2.005 178.626 176.600 0.035 0.000 1.004 53 E CA 1.447 57.855 56.400 0.013 0.000 0.805 53 E CB -0.215 29.469 29.700 -0.028 0.000 0.744 53 E HN 0.919 nan 8.360 nan 0.000 0.451 54 G N 0.461 109.301 108.800 0.067 0.000 2.450 54 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 54 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 54 G C 1.199 176.121 174.900 0.037 0.000 1.130 54 G CA 1.028 46.156 45.100 0.046 0.000 0.760 54 G HN 0.267 nan 8.290 nan 0.000 0.557 55 D N 0.316 120.776 120.400 0.100 0.000 2.123 55 D HA -0.022 4.618 4.640 0.000 0.000 0.200 55 D C 2.727 179.118 176.300 0.151 0.000 0.976 55 D CA 0.320 54.404 54.000 0.139 0.000 0.831 55 D CB -0.170 40.776 40.800 0.243 0.000 0.974 55 D HN 0.282 nan 8.370 nan 0.000 0.469 56 L N 0.381 121.678 121.223 0.124 0.000 2.046 56 L HA -0.105 4.235 4.340 0.000 0.000 0.208 56 L C 2.512 179.374 176.870 -0.013 0.000 1.077 56 L CA 0.812 55.705 54.840 0.088 0.000 0.747 56 L CB -0.497 41.588 42.059 0.044 0.000 0.896 56 L HN 0.045 nan 8.230 nan 0.000 0.432 57 I N 0.165 120.688 120.570 -0.079 0.000 2.163 57 I HA -0.311 3.859 4.170 0.000 0.000 0.243 57 I C 2.264 178.134 176.117 -0.411 0.000 1.085 57 I CA 1.366 62.524 61.300 -0.238 0.000 1.347 57 I CB -0.477 37.396 38.000 -0.211 0.000 1.044 57 I HN 0.275 nan 8.210 nan 0.000 0.408 58 D N 1.132 121.386 120.400 -0.244 0.000 2.123 58 D HA -0.178 4.462 4.640 0.000 0.000 0.196 58 D C 2.244 178.476 176.300 -0.113 0.000 0.992 58 D CA 1.700 55.598 54.000 -0.170 0.000 0.833 58 D CB -0.222 40.532 40.800 -0.078 0.000 0.954 58 D HN 0.370 nan 8.370 nan 0.000 0.455 59 A N 0.602 123.371 122.820 -0.086 0.000 1.902 59 A HA -0.154 4.166 4.320 0.000 0.000 0.217 59 A C 2.416 180.005 177.584 0.009 0.000 1.181 59 A CA 1.002 53.006 52.037 -0.055 0.000 0.623 59 A CB -0.717 18.271 19.000 -0.019 0.000 0.818 59 A HN 0.201 nan 8.150 nan 0.000 0.443 60 I N -1.150 119.413 120.570 -0.012 0.000 2.179 60 I HA -0.282 3.888 4.170 0.000 0.000 0.242 60 I C 2.413 178.611 176.117 0.135 0.000 1.088 60 I CA 1.657 62.987 61.300 0.050 0.000 1.357 60 I CB -0.606 37.412 38.000 0.030 0.000 1.051 60 I HN 0.483 nan 8.210 nan 0.000 0.409 61 H N 0.220 119.307 119.070 0.027 0.000 2.353 61 H HA -0.200 4.356 4.556 0.000 0.000 0.298 61 H C 1.912 177.246 175.328 0.009 0.000 1.103 61 H CA 1.357 57.416 56.048 0.017 0.000 1.293 61 H CB -0.009 29.759 29.762 0.011 0.000 1.372 61 H HN 0.406 nan 8.280 nan 0.000 0.501 62 E N 0.382 120.654 120.200 0.119 0.000 2.358 62 E HA -0.023 4.327 4.350 0.000 0.000 0.195 62 E C 2.295 178.913 176.600 0.029 0.000 1.010 62 E CA 0.386 56.812 56.400 0.044 0.000 0.856 62 E CB 0.157 29.858 29.700 0.001 0.000 0.795 62 E HN 0.440 nan 8.360 nan 0.000 0.504 63 A N 1.333 124.214 122.820 0.102 0.000 1.933 63 A HA -0.275 4.045 4.320 0.000 0.000 0.218 63 A C 2.050 179.686 177.584 0.087 0.000 1.175 63 A CA 1.725 53.877 52.037 0.192 0.000 0.628 63 A CB -0.414 18.744 19.000 0.263 0.000 0.814 63 A HN 0.210 nan 8.150 nan 0.000 0.444 64 E N 0.296 120.534 120.200 0.064 0.000 2.187 64 E HA -0.220 4.130 4.350 0.000 0.000 0.199 64 E C 1.584 178.176 176.600 -0.014 0.000 1.004 64 E CA 1.826 58.248 56.400 0.036 0.000 0.813 64 E CB -0.175 29.546 29.700 0.035 0.000 0.736 64 E HN 0.739 nan 8.360 nan 0.000 0.468 65 E N -1.132 119.034 120.200 -0.057 0.000 2.474 65 E HA 0.003 4.353 4.350 0.000 0.000 0.195 65 E C 1.310 177.805 176.600 -0.174 0.000 1.039 65 E CA 0.117 56.463 56.400 -0.090 0.000 0.881 65 E CB 0.383 30.035 29.700 -0.081 0.000 0.970 65 E HN 0.306 nan 8.360 nan 0.000 0.486 66 Q N -0.947 118.678 119.800 -0.291 0.000 2.237 66 Q HA 0.093 4.433 4.340 0.000 0.000 0.254 66 Q C -0.432 175.171 176.000 -0.661 0.000 0.771 66 Q CA -0.011 55.462 55.803 -0.552 0.000 0.958 66 Q CB 0.703 28.946 28.738 -0.825 0.000 1.202 66 Q HN 0.098 nan 8.270 nan 0.000 0.492 67 Y N -0.314 119.930 120.300 -0.093 0.000 2.621 67 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 67 Y C 0.810 176.727 175.900 0.029 0.000 1.074 67 Y CA -0.640 57.411 58.100 -0.081 0.000 1.149 67 Y CB 1.955 40.370 38.460 -0.076 0.000 1.302 67 Y HN 0.011 nan 8.280 nan 0.000 0.501 68 S N -1.109 114.769 115.700 0.296 0.000 2.593 68 S HA 0.642 5.112 4.470 0.000 0.000 0.236 68 S C 0.194 175.035 174.600 0.401 0.000 0.991 68 S CA 0.047 58.416 58.200 0.282 0.000 0.963 68 S CB 0.259 63.590 63.200 0.218 0.000 0.865 68 S HN 1.073 nan 8.310 nan 0.000 0.488 69 G N 0.735 109.796 108.800 0.435 0.000 2.377 69 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 69 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 69 G C -1.964 173.012 174.900 0.127 0.000 1.547 69 G CA -0.950 44.280 45.100 0.217 0.000 0.833 69 G HN 0.252 nan 8.290 nan 0.000 0.583 70 I N 0.213 120.788 120.570 0.008 0.000 2.569 70 I HA 0.455 4.626 4.170 0.000 0.000 0.290 70 I C -0.542 175.545 176.117 -0.049 0.000 1.088 70 I CA -1.226 60.060 61.300 -0.024 0.000 1.047 70 I CB 2.516 40.516 38.000 -0.001 0.000 1.237 70 I HN 0.243 nan 8.210 nan 0.000 0.421 71 V N 6.341 126.227 119.914 -0.046 0.000 2.311 71 V HA 0.343 4.463 4.120 0.000 0.000 0.275 71 V C -0.428 175.664 176.094 -0.004 0.000 1.022 71 V CA -0.520 61.763 62.300 -0.027 0.000 0.830 71 V CB 1.476 33.318 31.823 0.031 0.000 1.012 71 V HN 0.398 nan 8.190 nan 0.000 0.452 72 L N 5.252 126.446 121.223 -0.048 0.000 2.296 72 L HA 0.658 4.998 4.340 0.000 0.000 0.286 72 L C -0.300 176.485 176.870 -0.142 0.000 1.023 72 L CA 0.045 54.852 54.840 -0.054 0.000 0.812 72 L CB 1.586 43.612 42.059 -0.054 0.000 1.223 72 L HN 0.585 nan 8.230 nan 0.000 0.421 73 N N 6.660 125.286 118.700 -0.123 0.000 2.626 73 N HA 0.447 5.187 4.740 0.000 0.000 0.249 73 N C -2.358 173.067 175.510 -0.143 0.000 1.021 73 N CA -2.023 50.880 53.050 -0.245 0.000 0.886 73 N CB 1.760 40.148 38.487 -0.166 0.000 1.149 73 N HN 0.457 nan 8.380 nan 0.000 0.517 74 P HA 0.183 nan 4.420 nan 0.000 0.257 74 P C 0.755 178.028 177.300 -0.046 0.000 1.281 74 P CA 0.354 63.404 63.100 -0.084 0.000 0.826 74 P CB 0.105 31.748 31.700 -0.096 0.000 1.237 75 G N 1.325 110.127 108.800 0.004 0.000 2.575 75 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 75 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 75 G C 1.061 176.004 174.900 0.071 0.000 1.264 75 G CA 0.168 45.310 45.100 0.070 0.000 0.935 75 G HN 0.301 nan 8.290 nan 0.000 0.568 76 A N -0.711 122.176 122.820 0.112 0.000 2.172 76 A HA 0.275 4.595 4.320 0.000 0.000 0.216 76 A C 2.531 180.138 177.584 0.037 0.000 1.154 76 A CA 1.923 54.068 52.037 0.180 0.000 0.701 76 A CB -0.381 18.842 19.000 0.372 0.000 0.789 76 A HN 0.984 nan 8.150 nan 0.000 0.465 77 L N -0.695 120.437 121.223 -0.150 0.000 2.353 77 L HA -0.152 4.188 4.340 0.000 0.000 0.220 77 L C 2.733 179.352 176.870 -0.418 0.000 1.133 77 L CA 1.073 55.633 54.840 -0.467 0.000 0.798 77 L CB -0.483 41.357 42.059 -0.365 0.000 0.922 77 L HN 0.497 nan 8.230 nan 0.000 0.445 78 S N -0.437 115.050 115.700 -0.354 0.000 2.374 78 S HA -0.215 4.255 4.470 0.000 0.000 0.227 78 S C 1.933 176.330 174.600 -0.339 0.000 1.037 78 S CA 1.313 59.304 58.200 -0.349 0.000 1.024 78 S CB -0.264 62.672 63.200 -0.440 0.000 0.861 78 S HN 0.534 nan 8.310 nan 0.000 0.456 79 H N -0.907 118.205 119.070 0.071 0.000 2.547 79 H HA 0.093 4.649 4.556 0.000 0.000 0.272 79 H C 1.249 176.670 175.328 0.155 0.000 0.989 79 H CA 1.375 57.514 56.048 0.152 0.000 1.214 79 H CB -0.244 29.704 29.762 0.311 0.000 1.389 79 H HN 0.915 nan 8.280 nan 0.000 0.577 80 Y N -2.818 117.428 120.300 -0.090 0.000 2.710 80 Y HA 0.369 4.919 4.550 0.000 0.000 0.278 80 Y C 0.556 176.295 175.900 -0.268 0.000 1.014 80 Y CA -0.354 57.638 58.100 -0.180 0.000 1.227 80 Y CB 0.208 38.639 38.460 -0.049 0.000 1.408 80 Y HN -0.074 nan 8.280 nan 0.000 0.580 81 S N 1.484 116.885 115.700 -0.499 0.000 3.363 81 S HA 0.229 4.699 4.470 0.000 0.000 0.267 81 S C 0.291 174.754 174.600 -0.227 0.000 1.288 81 S CA -0.501 57.485 58.200 -0.356 0.000 0.948 81 S CB -0.695 62.276 63.200 -0.381 0.000 1.397 81 S HN 0.471 nan 8.310 nan 0.000 0.493 82 Y N 2.494 122.793 120.300 -0.002 0.000 2.333 82 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 82 Y C 2.468 178.376 175.900 0.012 0.000 1.144 82 Y CA 1.011 59.122 58.100 0.018 0.000 1.228 82 Y CB -0.162 38.322 38.460 0.039 0.000 0.985 82 Y HN 0.784 nan 8.280 nan 0.000 0.542 83 A N 0.052 122.942 122.820 0.117 0.000 1.969 83 A HA -0.112 4.208 4.320 0.000 0.000 0.218 83 A C 2.120 179.733 177.584 0.048 0.000 1.169 83 A CA 1.292 53.378 52.037 0.082 0.000 0.635 83 A CB -0.766 18.269 19.000 0.057 0.000 0.810 83 A HN 0.504 nan 8.150 nan 0.000 0.445 84 I N -1.111 119.457 120.570 -0.003 0.000 2.353 84 I HA -0.185 3.985 4.170 0.000 0.000 0.248 84 I C 2.637 178.766 176.117 0.019 0.000 1.119 84 I CA 1.063 62.355 61.300 -0.013 0.000 1.417 84 I CB -0.306 37.657 38.000 -0.062 0.000 1.078 84 I HN 0.384 nan 8.210 nan 0.000 0.421 85 R N 1.326 121.842 120.500 0.027 0.000 2.097 85 R HA -0.250 4.090 4.340 0.000 0.000 0.236 85 R C 1.758 178.108 176.300 0.083 0.000 1.135 85 R CA 2.500 58.636 56.100 0.061 0.000 0.934 85 R CB -0.347 30.020 30.300 0.111 0.000 0.846 85 R HN 0.254 nan 8.270 nan 0.000 0.431 86 D N 0.038 120.500 120.400 0.102 0.000 2.178 86 D HA -0.102 4.538 4.640 0.000 0.000 0.201 86 D C 1.686 178.057 176.300 0.117 0.000 0.980 86 D CA 1.325 55.386 54.000 0.101 0.000 0.842 86 D CB -0.212 40.648 40.800 0.100 0.000 0.948 86 D HN 0.434 nan 8.370 nan 0.000 0.472 87 A N 0.401 123.308 122.820 0.145 0.000 1.877 87 A HA -0.145 4.175 4.320 0.000 0.000 0.216 87 A C 2.500 180.177 177.584 0.155 0.000 1.186 87 A CA 1.274 53.442 52.037 0.218 0.000 0.620 87 A CB -0.795 18.276 19.000 0.119 0.000 0.822 87 A HN 0.144 nan 8.150 nan 0.000 0.443 88 V N 0.016 119.987 119.914 0.096 0.000 2.332 88 V HA -0.228 3.892 4.120 0.000 0.000 0.248 88 V C 2.694 178.829 176.094 0.069 0.000 1.055 88 V CA 2.357 64.701 62.300 0.074 0.000 1.038 88 V CB -0.804 31.048 31.823 0.049 0.000 0.651 88 V HN 0.544 nan 8.190 nan 0.000 0.450 89 S N 0.406 116.146 115.700 0.067 0.000 2.447 89 S HA -0.119 4.351 4.470 0.000 0.000 0.233 89 S C 2.005 176.632 174.600 0.044 0.000 1.006 89 S CA 1.339 59.571 58.200 0.054 0.000 0.957 89 S CB -0.234 62.997 63.200 0.052 0.000 0.773 89 S HN 0.815 nan 8.310 nan 0.000 0.507 90 S N 1.051 116.781 115.700 0.050 0.000 2.593 90 S HA 0.222 4.692 4.470 0.000 0.000 0.217 90 S C 0.520 175.127 174.600 0.012 0.000 0.966 90 S CA -0.616 57.592 58.200 0.013 0.000 0.914 90 S CB -0.700 62.485 63.200 -0.025 0.000 0.776 90 S HN 0.591 nan 8.310 nan 0.000 0.523 91 I N -1.382 119.215 120.570 0.044 0.000 2.910 91 I HA 0.652 4.822 4.170 0.000 0.000 0.310 91 I C 0.934 177.077 176.117 0.044 0.000 1.043 91 I CA -0.751 60.577 61.300 0.046 0.000 1.053 91 I CB 1.947 39.992 38.000 0.075 0.000 1.242 91 I HN 0.047 nan 8.210 nan 0.000 0.452 92 S N 3.289 119.015 115.700 0.042 0.000 2.517 92 S HA 0.322 4.793 4.470 0.000 0.000 0.214 92 S C 0.632 175.264 174.600 0.054 0.000 0.991 92 S CA -0.429 57.796 58.200 0.042 0.000 0.906 92 S CB -0.410 62.809 63.200 0.032 0.000 0.789 92 S HN 0.556 nan 8.310 nan 0.000 0.513 93 L N 2.987 124.250 121.223 0.067 0.000 2.439 93 L HA 0.343 4.683 4.340 0.000 0.000 0.269 93 L C -2.162 174.754 176.870 0.076 0.000 1.179 93 L CA -1.939 52.951 54.840 0.082 0.000 0.828 93 L CB -0.142 41.980 42.059 0.105 0.000 1.106 93 L HN 0.098 nan 8.230 nan 0.000 0.467 94 P HA 0.124 nan 4.420 nan 0.000 0.271 94 P C -0.851 176.488 177.300 0.065 0.000 1.226 94 P CA -0.085 63.065 63.100 0.082 0.000 0.765 94 P CB 1.036 32.790 31.700 0.091 0.000 0.835 95 V N 4.681 124.628 119.914 0.054 0.000 2.495 95 V HA 0.301 4.422 4.120 0.000 0.000 0.298 95 V C 0.260 176.354 176.094 0.001 0.000 1.031 95 V CA -0.760 61.553 62.300 0.023 0.000 0.871 95 V CB 2.270 34.105 31.823 0.019 0.000 0.988 95 V HN 0.257 nan 8.190 nan 0.000 0.432 96 V N 3.836 123.731 119.914 -0.032 0.000 2.384 96 V HA 0.385 4.505 4.120 0.000 0.000 0.287 96 V C 0.081 176.117 176.094 -0.097 0.000 1.020 96 V CA -0.596 61.657 62.300 -0.079 0.000 0.850 96 V CB 1.582 33.345 31.823 -0.099 0.000 0.987 96 V HN 0.962 nan 8.190 nan 0.000 0.436 97 E N 3.575 123.716 120.200 -0.099 0.000 2.283 97 E HA 0.589 4.939 4.350 0.000 0.000 0.278 97 E C -1.414 175.077 176.600 -0.183 0.000 1.027 97 E CA -0.293 56.032 56.400 -0.124 0.000 0.843 97 E CB 1.592 31.261 29.700 -0.052 0.000 1.062 97 E HN 0.493 nan 8.360 nan 0.000 0.401 98 V N 5.003 124.717 119.914 -0.333 0.000 2.760 98 V HA 0.362 4.482 4.120 0.000 0.000 0.309 98 V C -0.906 174.798 176.094 -0.650 0.000 1.077 98 V CA -0.803 61.249 62.300 -0.414 0.000 0.910 98 V CB 2.050 33.554 31.823 -0.532 0.000 1.008 98 V HN 0.717 nan 8.190 nan 0.000 0.424 99 H N 4.206 123.155 119.070 -0.201 0.000 2.865 99 H HA 0.400 4.956 4.556 0.000 0.000 0.362 99 H C -0.169 175.100 175.328 -0.097 0.000 1.114 99 H CA -0.545 55.429 56.048 -0.123 0.000 1.208 99 H CB 2.592 32.304 29.762 -0.083 0.000 1.727 99 H HN 0.412 nan 8.280 nan 0.000 0.534 100 L N 1.587 122.865 121.223 0.092 0.000 2.095 100 L HA -0.054 4.286 4.340 0.000 0.000 0.204 100 L C 1.385 178.313 176.870 0.097 0.000 1.080 100 L CA 1.023 55.922 54.840 0.099 0.000 0.759 100 L CB -0.212 41.968 42.059 0.201 0.000 0.914 100 L HN 0.504 nan 8.230 nan 0.000 0.439 101 S N -0.619 115.156 115.700 0.125 0.000 2.632 101 S HA 0.139 4.609 4.470 0.000 0.000 0.267 101 S C 0.313 174.846 174.600 -0.112 0.000 1.276 101 S CA -0.708 57.441 58.200 -0.086 0.000 0.998 101 S CB 0.596 63.561 63.200 -0.391 0.000 0.953 101 S HN 0.215 nan 8.310 nan 0.000 0.547 102 N N 1.484 120.091 118.700 -0.155 0.000 2.508 102 N HA 0.141 4.882 4.740 0.000 0.000 0.253 102 N C 0.863 176.220 175.510 -0.254 0.000 1.145 102 N CA -0.227 52.728 53.050 -0.158 0.000 0.973 102 N CB -0.462 37.969 38.487 -0.094 0.000 1.305 102 N HN 0.707 nan 8.380 nan 0.000 0.506 103 L N 2.885 123.860 121.223 -0.413 0.000 2.079 103 L HA -0.215 4.125 4.340 0.000 0.000 0.210 103 L C 1.277 177.875 176.870 -0.453 0.000 1.081 103 L CA 1.266 55.819 54.840 -0.478 0.000 0.752 103 L CB -0.492 41.183 42.059 -0.641 0.000 0.896 103 L HN 0.579 nan 8.230 nan 0.000 0.433 104 Y N -0.273 119.853 120.300 -0.290 0.000 2.403 104 Y HA -0.156 4.395 4.550 0.000 0.000 0.291 104 Y C 2.403 178.046 175.900 -0.429 0.000 1.143 104 Y CA 0.384 58.134 58.100 -0.583 0.000 1.257 104 Y CB -0.361 37.852 38.460 -0.412 0.000 0.984 104 Y HN 0.166 nan 8.280 nan 0.000 0.550 105 A N -0.220 122.528 122.820 -0.121 0.000 2.275 105 A HA 0.175 4.495 4.320 0.000 0.000 0.212 105 A C 1.209 178.764 177.584 -0.049 0.000 1.201 105 A CA -0.137 51.857 52.037 -0.071 0.000 0.843 105 A CB -0.058 18.895 19.000 -0.078 0.000 0.873 105 A HN 0.249 nan 8.150 nan 0.000 0.492 106 R N -0.247 120.228 120.500 -0.042 0.000 2.936 106 R HA 0.441 4.781 4.340 0.000 0.000 0.218 106 R C -0.646 175.622 176.300 -0.054 0.000 1.528 106 R CA -0.937 55.116 56.100 -0.079 0.000 1.005 106 R CB 0.069 30.262 30.300 -0.178 0.000 2.099 106 R HN 0.213 nan 8.270 nan 0.000 0.527 107 E N 1.567 121.633 120.200 -0.224 0.000 2.437 107 E HA -0.118 4.232 4.350 0.000 0.000 0.263 107 E C 0.631 176.864 176.600 -0.612 0.000 1.030 107 E CA 0.310 56.514 56.400 -0.326 0.000 0.934 107 E CB 0.445 29.926 29.700 -0.365 0.000 0.943 107 E HN 0.506 nan 8.360 nan 0.000 0.444 108 E N 1.959 121.805 120.200 -0.590 0.000 2.097 108 E HA -0.263 4.087 4.350 0.000 0.000 0.196 108 E C 1.552 177.738 176.600 -0.690 0.000 1.000 108 E CA 1.418 57.299 56.400 -0.865 0.000 0.804 108 E CB -0.162 29.317 29.700 -0.370 0.000 0.740 108 E HN 0.697 nan 8.360 nan 0.000 0.454 109 F N 0.394 120.111 119.950 -0.388 0.000 2.408 109 F HA -0.031 4.497 4.527 0.000 0.000 0.300 109 F C 1.641 177.111 175.800 -0.549 0.000 1.090 109 F CA 0.789 58.598 58.000 -0.319 0.000 1.427 109 F CB -0.269 38.600 39.000 -0.217 0.000 1.070 109 F HN -0.139 nan 8.300 nan 0.000 0.549 110 R N -0.368 119.399 120.500 -1.222 0.000 2.317 110 R HA 0.127 4.467 4.340 0.000 0.000 0.208 110 R C 0.859 176.877 176.300 -0.470 0.000 0.914 110 R CA 0.380 55.694 56.100 -1.310 0.000 1.060 110 R CB -0.606 29.130 30.300 -0.940 0.000 1.015 110 R HN 0.562 nan 8.270 nan 0.000 0.498 111 H N -0.235 118.622 119.070 -0.354 0.000 2.539 111 H HA 0.092 4.648 4.556 0.000 0.000 0.267 111 H C 0.527 175.907 175.328 0.086 0.000 0.982 111 H CA -0.142 55.870 56.048 -0.060 0.000 1.146 111 H CB 0.539 30.338 29.762 0.061 0.000 1.382 111 H HN 0.068 nan 8.280 nan 0.000 0.577 112 Q N 1.378 121.283 119.800 0.175 0.000 2.375 112 Q HA 0.313 4.653 4.340 0.000 0.000 0.271 112 Q C -1.331 174.818 176.000 0.248 0.000 1.074 112 Q CA -0.698 55.223 55.803 0.196 0.000 0.808 112 Q CB 2.665 31.494 28.738 0.152 0.000 1.327 112 Q HN 0.082 nan 8.270 nan 0.000 0.441 113 S N 1.926 117.731 115.700 0.175 0.000 2.454 113 S HA 0.365 4.835 4.470 0.000 0.000 0.306 113 S C 0.502 175.139 174.600 0.063 0.000 1.100 113 S CA -0.375 57.890 58.200 0.108 0.000 1.087 113 S CB 1.185 64.432 63.200 0.078 0.000 1.019 113 S HN 0.597 nan 8.310 nan 0.000 0.480 114 V N 4.023 123.926 119.914 -0.020 0.000 3.649 114 V HA 0.369 4.489 4.120 0.000 0.000 0.275 114 V C 1.122 177.208 176.094 -0.013 0.000 1.281 114 V CA 0.623 62.889 62.300 -0.056 0.000 1.143 114 V CB -0.796 30.784 31.823 -0.405 0.000 0.892 114 V HN 0.844 nan 8.190 nan 0.000 0.441 115 I N 0.823 121.383 120.570 -0.017 0.000 2.927 115 I HA 0.225 4.395 4.170 0.000 0.000 0.268 115 I C 2.781 178.914 176.117 0.026 0.000 1.153 115 I CA 0.982 62.284 61.300 0.002 0.000 1.459 115 I CB -0.309 37.677 38.000 -0.024 0.000 1.149 115 I HN 0.267 nan 8.210 nan 0.000 0.443 116 A N 1.952 124.792 122.820 0.034 0.000 1.940 116 A HA -0.120 4.200 4.320 0.000 0.000 0.219 116 A C -0.055 177.551 177.584 0.036 0.000 1.176 116 A CA 1.671 53.728 52.037 0.034 0.000 0.631 116 A CB -1.913 17.115 19.000 0.047 0.000 0.814 116 A HN 0.256 nan 8.150 nan 0.000 0.446 117 P HA -0.148 nan 4.420 nan 0.000 0.217 117 P C 1.340 178.665 177.300 0.042 0.000 1.148 117 P CA 1.991 65.120 63.100 0.049 0.000 0.834 117 P CB -0.260 31.480 31.700 0.066 0.000 0.783 118 V N -5.597 114.343 119.914 0.045 0.000 3.621 118 V HA 0.557 4.677 4.120 0.000 0.000 0.285 118 V C 0.747 176.862 176.094 0.035 0.000 1.346 118 V CA 0.052 62.378 62.300 0.043 0.000 1.104 118 V CB -0.809 31.045 31.823 0.052 0.000 0.913 118 V HN -0.032 nan 8.190 nan 0.000 0.432 119 A N 0.371 123.206 122.820 0.025 0.000 2.256 119 A HA 0.630 4.950 4.320 0.000 0.000 0.318 119 A C 1.211 178.800 177.584 0.008 0.000 1.103 119 A CA -0.579 51.467 52.037 0.016 0.000 0.860 119 A CB 0.886 19.887 19.000 0.000 0.000 1.182 119 A HN 0.094 nan 8.150 nan 0.000 0.501 120 K N -0.146 120.258 120.400 0.008 0.000 2.097 120 K HA 0.050 4.370 4.320 0.000 0.000 0.206 120 K C 0.929 177.477 176.600 -0.087 0.000 1.049 120 K CA 1.442 57.729 56.287 -0.000 0.000 0.933 120 K CB -0.231 32.308 32.500 0.065 0.000 0.717 120 K HN 0.995 nan 8.250 nan 0.000 0.442 121 G N -0.430 108.302 108.800 -0.114 0.000 2.320 121 G HA2 0.206 4.166 3.960 0.000 0.000 0.296 121 G HA3 0.206 4.166 3.960 0.000 0.000 0.296 121 G C -1.925 172.907 174.900 -0.115 0.000 1.306 121 G CA -0.694 44.325 45.100 -0.134 0.000 0.836 121 G HN 0.041 nan 8.290 nan 0.000 0.517 122 Q N -0.937 118.808 119.800 -0.090 0.000 2.416 122 Q HA 0.730 5.071 4.340 0.000 0.000 0.281 122 Q C -1.635 174.336 176.000 -0.048 0.000 1.067 122 Q CA -0.882 54.891 55.803 -0.049 0.000 0.809 122 Q CB 2.398 31.150 28.738 0.024 0.000 1.418 122 Q HN 0.559 nan 8.270 nan 0.000 0.411 123 I N 2.721 123.264 120.570 -0.046 0.000 2.478 123 I HA 0.466 4.636 4.170 0.000 0.000 0.287 123 I C -1.040 175.071 176.117 -0.010 0.000 1.042 123 I CA -0.913 60.361 61.300 -0.043 0.000 1.067 123 I CB 2.037 39.984 38.000 -0.088 0.000 1.233 123 I HN 0.308 nan 8.210 nan 0.000 0.431 124 V N 4.414 124.347 119.914 0.031 0.000 2.656 124 V HA 0.654 4.774 4.120 0.000 0.000 0.307 124 V C 0.823 176.925 176.094 0.014 0.000 1.051 124 V CA 0.025 62.344 62.300 0.032 0.000 0.893 124 V CB 1.587 33.427 31.823 0.027 0.000 0.999 124 V HN 1.039 nan 8.190 nan 0.000 0.426 125 G N 3.670 112.462 108.800 -0.013 0.000 2.184 125 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 125 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 125 G C 0.393 175.287 174.900 -0.010 0.000 0.975 125 G CA 0.470 45.558 45.100 -0.019 0.000 0.642 125 G HN 0.692 nan 8.290 nan 0.000 0.536 126 L N 0.922 122.139 121.223 -0.011 0.000 2.688 126 L HA 0.462 4.802 4.340 0.000 0.000 0.234 126 L C 1.798 178.668 176.870 -0.000 0.000 1.192 126 L CA 0.097 54.931 54.840 -0.009 0.000 0.984 126 L CB -0.813 41.236 42.059 -0.016 0.000 1.232 126 L HN 0.883 nan 8.230 nan 0.000 0.465 127 G N 0.850 109.659 108.800 0.015 0.000 2.641 127 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 127 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 127 G C 0.844 175.775 174.900 0.052 0.000 1.315 127 G CA 0.067 45.196 45.100 0.048 0.000 0.907 127 G HN 0.307 nan 8.290 nan 0.000 0.572 128 A N -1.136 121.744 122.820 0.099 0.000 2.015 128 A HA 0.122 4.442 4.320 0.000 0.000 0.219 128 A C 2.113 179.780 177.584 0.139 0.000 1.163 128 A CA 2.393 54.540 52.037 0.183 0.000 0.646 128 A CB -0.448 18.626 19.000 0.124 0.000 0.806 128 A HN 1.276 nan 8.150 nan 0.000 0.448 129 E N 0.273 120.499 120.200 0.043 0.000 2.219 129 E HA -0.111 4.239 4.350 0.000 0.000 0.198 129 E C 1.840 178.422 176.600 -0.029 0.000 0.998 129 E CA 1.371 57.762 56.400 -0.014 0.000 0.818 129 E CB -0.670 29.021 29.700 -0.014 0.000 0.741 129 E HN 0.453 nan 8.360 nan 0.000 0.477 130 G N -0.908 107.870 108.800 -0.037 0.000 2.432 130 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 130 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 130 G C 1.133 175.957 174.900 -0.127 0.000 1.135 130 G CA 0.962 46.001 45.100 -0.103 0.000 0.767 130 G HN 0.360 nan 8.290 nan 0.000 0.550 131 Y N 0.853 121.102 120.300 -0.085 0.000 2.181 131 Y HA -0.068 4.483 4.550 0.000 0.000 0.288 131 Y C 2.953 178.773 175.900 -0.133 0.000 1.146 131 Y CA 1.660 59.708 58.100 -0.087 0.000 1.164 131 Y CB 0.012 38.436 38.460 -0.060 0.000 0.982 131 Y HN 0.105 nan 8.280 nan 0.000 0.515 132 K N 0.046 120.391 120.400 -0.092 0.000 2.057 132 K HA -0.162 4.158 4.320 0.000 0.000 0.207 132 K C 1.951 178.484 176.600 -0.111 0.000 1.049 132 K CA 1.425 57.471 56.287 -0.402 0.000 0.931 132 K CB -0.403 31.593 32.500 -0.841 0.000 0.714 132 K HN 0.299 nan 8.250 nan 0.000 0.440 133 L N 0.502 121.694 121.223 -0.053 0.000 2.083 133 L HA -0.193 4.147 4.340 0.000 0.000 0.209 133 L C 2.578 179.479 176.870 0.051 0.000 1.083 133 L CA 1.146 55.999 54.840 0.022 0.000 0.752 133 L CB -0.590 41.465 42.059 -0.005 0.000 0.899 133 L HN 0.227 nan 8.230 nan 0.000 0.433 134 A N -0.523 122.303 122.820 0.010 0.000 1.929 134 A HA -0.097 4.223 4.320 0.000 0.000 0.216 134 A C 2.320 179.921 177.584 0.028 0.000 1.176 134 A CA 1.269 53.314 52.037 0.014 0.000 0.628 134 A CB -0.608 18.361 19.000 -0.051 0.000 0.816 134 A HN 0.186 nan 8.150 nan 0.000 0.444 135 V N 0.111 120.049 119.914 0.039 0.000 2.343 135 V HA -0.266 3.854 4.120 0.000 0.000 0.247 135 V C 2.631 178.794 176.094 0.115 0.000 1.051 135 V CA 2.213 64.544 62.300 0.051 0.000 1.036 135 V CB -0.797 31.174 31.823 0.247 0.000 0.654 135 V HN 0.530 nan 8.190 nan 0.000 0.451 136 R N -1.105 119.513 120.500 0.195 0.000 2.081 136 R HA -0.205 4.135 4.340 0.000 0.000 0.235 136 R C 2.339 178.708 176.300 0.116 0.000 1.131 136 R CA 2.083 58.292 56.100 0.181 0.000 0.960 136 R CB -0.617 29.802 30.300 0.198 0.000 0.856 136 R HN 0.640 nan 8.270 nan 0.000 0.436 137 Y N 1.518 121.820 120.300 0.004 0.000 2.081 137 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 137 Y C 1.946 177.820 175.900 -0.044 0.000 1.163 137 Y CA 1.464 59.553 58.100 -0.019 0.000 1.135 137 Y CB -0.405 38.031 38.460 -0.041 0.000 0.970 137 Y HN -0.086 nan 8.280 nan 0.000 0.498 138 L N 0.291 121.392 121.223 -0.203 0.000 2.043 138 L HA -0.262 4.078 4.340 0.000 0.000 0.212 138 L C 2.559 179.306 176.870 -0.205 0.000 1.075 138 L CA 1.610 56.218 54.840 -0.386 0.000 0.752 138 L CB -1.460 40.166 42.059 -0.721 0.000 0.891 138 L HN 0.418 nan 8.230 nan 0.000 0.432 139 L N -0.842 120.374 121.223 -0.012 0.000 2.012 139 L HA -0.283 4.057 4.340 0.000 0.000 0.210 139 L C 2.703 179.576 176.870 0.004 0.000 1.073 139 L CA 1.749 56.676 54.840 0.145 0.000 0.748 139 L CB -0.582 41.576 42.059 0.164 0.000 0.891 139 L HN 0.488 nan 8.230 nan 0.000 0.431 140 S N -1.204 114.444 115.700 -0.086 0.000 2.402 140 S HA -0.169 4.301 4.470 0.000 0.000 0.233 140 S C 1.244 175.725 174.600 -0.198 0.000 1.030 140 S CA 0.701 58.826 58.200 -0.125 0.000 1.003 140 S CB -0.233 62.889 63.200 -0.131 0.000 0.813 140 S HN 0.332 nan 8.310 nan 0.000 0.477 141 Q N 0.000 119.610 119.800 -0.317 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 141 Q CB 0.000 28.545 28.738 -0.322 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481