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_J 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 0.000 177.079 177.300 -0.369 0.000 1.155 1 P CA 0.000 62.940 63.100 -0.267 0.000 0.800 1 P CB 0.000 31.491 31.700 -0.349 0.000 0.726 2 H N -0.092 118.679 119.070 -0.498 0.000 2.609 2 H HA 0.664 5.220 4.556 0.000 0.000 0.344 2 H C -1.171 173.957 175.328 -0.333 0.000 1.040 2 H CA -0.624 55.215 56.048 -0.348 0.000 1.216 2 H CB 0.864 30.591 29.762 -0.059 0.000 1.529 2 H HN 0.192 nan 8.280 nan 0.000 0.519 3 F N 3.853 123.900 119.950 0.161 0.000 2.561 3 F HA 0.321 4.848 4.527 0.000 0.000 0.321 3 F C -0.539 175.013 175.800 -0.415 0.000 1.065 3 F CA -1.125 56.824 58.000 -0.084 0.000 0.934 3 F CB 2.048 41.028 39.000 -0.033 0.000 1.215 3 F HN 0.225 nan 8.300 nan 0.000 0.471 4 L N 4.156 125.117 121.223 -0.437 0.000 2.295 4 L HA 0.492 4.832 4.340 0.000 0.000 0.285 4 L C -1.057 175.624 176.870 -0.315 0.000 1.035 4 L CA -0.733 53.685 54.840 -0.704 0.000 0.806 4 L CB 1.068 42.569 42.059 -0.930 0.000 1.214 4 L HN 0.475 nan 8.230 nan 0.000 0.426 5 I N 6.842 127.225 120.570 -0.312 0.000 2.330 5 I HA 0.313 4.483 4.170 0.000 0.000 0.286 5 I C -0.197 175.905 176.117 -0.026 0.000 1.025 5 I CA -0.295 60.911 61.300 -0.157 0.000 1.197 5 I CB 1.343 39.179 38.000 -0.273 0.000 1.358 5 I HN 0.496 nan 8.210 nan 0.000 0.467 6 L N 7.238 128.477 121.223 0.026 0.000 2.333 6 L HA 0.493 4.833 4.340 0.000 0.000 0.280 6 L C -0.587 176.322 176.870 0.065 0.000 1.004 6 L CA -0.379 54.505 54.840 0.073 0.000 0.820 6 L CB 1.335 43.430 42.059 0.059 0.000 1.247 6 L HN 0.530 nan 8.230 nan 0.000 0.416 7 N N 2.929 121.654 118.700 0.042 0.000 2.314 7 N HA 0.451 5.191 4.740 0.000 0.000 0.294 7 N C -0.110 175.369 175.510 -0.051 0.000 1.029 7 N CA -0.305 52.755 53.050 0.016 0.000 0.845 7 N CB 2.515 41.018 38.487 0.026 0.000 1.321 7 N HN 0.713 nan 8.380 nan 0.000 0.481 8 G N 1.142 109.918 108.800 -0.040 0.000 2.606 8 G HA2 0.425 4.385 3.960 0.000 0.000 0.262 8 G HA3 0.425 4.385 3.960 0.000 0.000 0.262 8 G C -2.595 172.274 174.900 -0.051 0.000 1.394 8 G CA -1.079 43.990 45.100 -0.051 0.000 1.044 8 G HN 0.279 nan 8.290 nan 0.000 0.553 9 P HA 0.017 nan 4.420 nan 0.000 0.265 9 P C -0.215 177.068 177.300 -0.028 0.000 1.193 9 P CA 0.347 63.425 63.100 -0.036 0.000 0.765 9 P CB 0.616 32.301 31.700 -0.025 0.000 0.823 10 N N -0.038 118.636 118.700 -0.043 0.000 2.961 10 N HA -0.163 4.577 4.740 0.000 0.000 0.223 10 N C 1.094 176.553 175.510 -0.084 0.000 0.866 10 N CA 1.175 54.191 53.050 -0.057 0.000 1.030 10 N CB -2.074 36.390 38.487 -0.038 0.000 1.037 10 N HN 0.207 nan 8.380 nan 0.000 0.608 11 V N 2.582 122.458 119.914 -0.063 0.000 2.392 11 V HA -0.265 3.855 4.120 0.000 0.000 0.249 11 V C 2.295 178.343 176.094 -0.076 0.000 1.059 11 V CA 2.262 64.528 62.300 -0.057 0.000 1.051 11 V CB -0.514 31.303 31.823 -0.010 0.000 0.658 11 V HN 0.578 nan 8.190 nan 0.000 0.455 12 N N 0.935 119.587 118.700 -0.080 0.000 2.443 12 N HA -0.217 4.523 4.740 0.000 0.000 0.184 12 N C 1.502 176.960 175.510 -0.087 0.000 1.037 12 N CA 1.038 54.038 53.050 -0.084 0.000 0.896 12 N CB -0.383 38.056 38.487 -0.080 0.000 0.959 12 N HN 0.393 nan 8.380 nan 0.000 0.442 13 R N -0.065 120.372 120.500 -0.104 0.000 2.317 13 R HA 0.202 4.542 4.340 0.000 0.000 0.208 13 R C 0.066 176.275 176.300 -0.152 0.000 0.914 13 R CA -0.643 55.388 56.100 -0.115 0.000 1.060 13 R CB -0.319 29.912 30.300 -0.116 0.000 1.015 13 R HN 0.157 nan 8.270 nan 0.000 0.498 14 L N 1.015 122.140 121.223 -0.164 0.000 2.615 14 L HA -0.023 4.317 4.340 0.000 0.000 0.284 14 L C 1.542 178.353 176.870 -0.099 0.000 1.237 14 L CA 1.731 56.469 54.840 -0.171 0.000 0.905 14 L CB -0.305 41.697 42.059 -0.095 0.000 1.149 14 L HN 0.654 nan 8.230 nan 0.000 0.499 15 G N 1.856 110.611 108.800 -0.075 0.000 2.238 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 15 G C 0.905 175.790 174.900 -0.025 0.000 0.996 15 G CA 0.521 45.603 45.100 -0.030 0.000 0.632 15 G HN 0.717 nan 8.290 nan 0.000 0.503 16 S N -0.063 115.611 115.700 -0.044 0.000 2.562 16 S HA 0.440 4.910 4.470 0.000 0.000 0.221 16 S C 0.839 175.434 174.600 -0.007 0.000 0.975 16 S CA 1.219 59.403 58.200 -0.028 0.000 0.918 16 S CB 0.089 63.265 63.200 -0.040 0.000 0.772 16 S HN 1.611 nan 8.310 nan 0.000 0.531 17 R N -1.729 118.777 120.500 0.009 0.000 2.780 17 R HA 0.513 4.853 4.340 0.000 0.000 0.280 17 R C -0.835 175.535 176.300 0.117 0.000 1.016 17 R CA -0.257 55.872 56.100 0.049 0.000 0.854 17 R CB -0.681 29.647 30.300 0.047 0.000 1.293 17 R HN 0.110 nan 8.270 nan 0.000 0.483 18 E N -0.155 120.122 120.200 0.127 0.000 2.024 18 E HA -0.129 4.221 4.350 0.000 0.000 0.163 18 E C -1.829 174.889 176.600 0.196 0.000 1.490 18 E CA 0.966 57.457 56.400 0.151 0.000 0.586 18 E CB -1.479 28.322 29.700 0.170 0.000 1.041 18 E HN 0.553 nan 8.360 nan 0.000 0.296 19 P HA -0.113 nan 4.420 nan 0.000 0.222 19 P C 1.021 178.362 177.300 0.069 0.000 1.153 19 P CA 1.100 64.268 63.100 0.113 0.000 0.798 19 P CB 0.366 32.108 31.700 0.068 0.000 0.796 20 E N 0.221 120.438 120.200 0.029 0.000 2.070 20 E HA -0.139 4.211 4.350 0.000 0.000 0.197 20 E C 2.133 178.703 176.600 -0.050 0.000 1.004 20 E CA 1.185 57.580 56.400 -0.009 0.000 0.805 20 E CB -1.551 28.139 29.700 -0.018 0.000 0.744 20 E HN 0.085 nan 8.360 nan 0.000 0.451 21 V N -0.405 119.447 119.914 -0.104 0.000 2.270 21 V HA -0.175 3.945 4.120 0.000 0.000 0.245 21 V C 1.761 177.653 176.094 -0.337 0.000 1.043 21 V CA 1.820 63.941 62.300 -0.299 0.000 1.014 21 V CB -0.433 31.075 31.823 -0.526 0.000 0.645 21 V HN 0.205 nan 8.190 nan 0.000 0.447 22 F N -0.155 119.795 119.950 -0.001 0.000 2.731 22 F HA 0.568 5.095 4.527 0.000 0.000 0.298 22 F C 1.223 177.028 175.800 0.008 0.000 1.106 22 F CA 0.712 58.716 58.000 0.006 0.000 1.329 22 F CB 0.447 39.454 39.000 0.012 0.000 1.100 22 F HN 0.345 nan 8.300 nan 0.000 0.592 23 G N 0.137 109.037 108.800 0.167 0.000 2.555 23 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 23 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 23 G C 0.358 175.311 174.900 0.088 0.000 1.275 23 G CA -0.476 44.685 45.100 0.102 0.000 0.871 23 G HN 0.276 nan 8.290 nan 0.000 0.603 24 R N 0.021 120.553 120.500 0.053 0.000 2.236 24 R HA 0.262 4.602 4.340 0.000 0.000 0.208 24 R C 1.492 177.806 176.300 0.024 0.000 1.036 24 R CA 2.125 58.247 56.100 0.036 0.000 1.001 24 R CB -0.768 29.547 30.300 0.025 0.000 0.896 24 R HN 0.956 nan 8.270 nan 0.000 0.464 25 Q N 0.769 120.584 119.800 0.025 0.000 2.382 25 Q HA 0.306 4.646 4.340 0.000 0.000 0.229 25 Q C -0.061 175.934 176.000 -0.008 0.000 1.006 25 Q CA 0.259 56.066 55.803 0.006 0.000 0.916 25 Q CB 0.807 29.550 28.738 0.008 0.000 1.235 25 Q HN 0.486 nan 8.270 nan 0.000 0.512 26 T N -2.498 112.038 114.554 -0.029 0.000 2.922 26 T HA 0.276 4.626 4.350 0.000 0.000 0.281 26 T C 0.793 175.454 174.700 -0.066 0.000 1.005 26 T CA -0.883 61.189 62.100 -0.048 0.000 0.982 26 T CB 0.677 69.512 68.868 -0.055 0.000 1.158 26 T HN 0.432 nan 8.240 nan 0.000 0.566 27 L N 0.684 121.857 121.223 -0.084 0.000 2.109 27 L HA 0.083 4.423 4.340 0.000 0.000 0.207 27 L C 2.507 179.277 176.870 -0.166 0.000 1.086 27 L CA 2.060 56.830 54.840 -0.117 0.000 0.760 27 L CB -1.569 40.423 42.059 -0.111 0.000 0.910 27 L HN 0.950 nan 8.230 nan 0.000 0.437 28 T N -0.541 113.930 114.554 -0.139 0.000 2.777 28 T HA -0.131 4.219 4.350 0.000 0.000 0.266 28 T C 1.425 176.034 174.700 -0.151 0.000 1.040 28 T CA 1.370 63.375 62.100 -0.158 0.000 1.141 28 T CB -0.387 68.413 68.868 -0.113 0.000 0.868 28 T HN 0.377 nan 8.240 nan 0.000 0.444 29 D N 1.301 121.637 120.400 -0.107 0.000 2.117 29 D HA -0.028 4.612 4.640 0.000 0.000 0.197 29 D C 2.057 178.295 176.300 -0.104 0.000 0.987 29 D CA 0.806 54.755 54.000 -0.086 0.000 0.829 29 D CB -0.396 40.374 40.800 -0.051 0.000 0.961 29 D HN 0.376 nan 8.370 nan 0.000 0.460 30 I N 0.927 121.420 120.570 -0.127 0.000 2.252 30 I HA -0.207 3.963 4.170 0.000 0.000 0.245 30 I C 2.455 178.437 176.117 -0.225 0.000 1.102 30 I CA 0.980 62.192 61.300 -0.147 0.000 1.385 30 I CB -0.166 37.735 38.000 -0.165 0.000 1.064 30 I HN -0.058 nan 8.210 nan 0.000 0.414 31 E N 0.327 120.313 120.200 -0.357 0.000 2.085 31 E HA -0.210 4.140 4.350 0.000 0.000 0.194 31 E C 2.103 178.476 176.600 -0.379 0.000 0.994 31 E CA 1.904 57.917 56.400 -0.645 0.000 0.801 31 E CB 0.060 29.315 29.700 -0.741 0.000 0.743 31 E HN 0.453 nan 8.360 nan 0.000 0.453 32 T N 0.959 115.379 114.554 -0.222 0.000 2.708 32 T HA -0.145 4.205 4.350 0.000 0.000 0.266 32 T C 1.187 175.864 174.700 -0.038 0.000 1.037 32 T CA 1.451 63.486 62.100 -0.109 0.000 1.146 32 T CB -0.302 68.519 68.868 -0.078 0.000 0.865 32 T HN 0.141 nan 8.240 nan 0.000 0.435 33 D N 1.130 121.509 120.400 -0.034 0.000 2.144 33 D HA 0.007 4.647 4.640 0.000 0.000 0.199 33 D C 2.044 178.401 176.300 0.095 0.000 0.984 33 D CA 0.641 54.656 54.000 0.025 0.000 0.834 33 D CB -0.399 40.401 40.800 0.001 0.000 0.955 33 D HN 0.310 nan 8.370 nan 0.000 0.465 34 L N -0.423 120.849 121.223 0.082 0.000 2.201 34 L HA -0.107 4.233 4.340 0.000 0.000 0.212 34 L C 2.881 179.949 176.870 0.330 0.000 1.105 34 L CA 1.030 56.011 54.840 0.236 0.000 0.775 34 L CB -0.717 41.516 42.059 0.291 0.000 0.913 34 L HN 0.076 nan 8.230 nan 0.000 0.440 35 F N -0.144 119.935 119.950 0.215 0.000 2.128 35 F HA -0.197 4.330 4.527 0.000 0.000 0.295 35 F C 2.578 178.454 175.800 0.126 0.000 1.100 35 F CA 1.769 59.876 58.000 0.178 0.000 1.260 35 F CB -0.899 38.166 39.000 0.108 0.000 1.009 35 F HN 0.094 nan 8.300 nan 0.000 0.476 36 Q N -0.668 119.196 119.800 0.108 0.000 1.985 36 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 36 Q C 2.001 178.071 176.000 0.116 0.000 0.996 36 Q CA 2.418 58.272 55.803 0.085 0.000 0.851 36 Q CB -1.121 27.670 28.738 0.088 0.000 0.921 36 Q HN 0.659 nan 8.270 nan 0.000 0.418 37 F N 0.577 120.552 119.950 0.041 0.000 2.063 37 F HA -0.381 4.146 4.527 0.000 0.000 0.297 37 F C 2.042 177.878 175.800 0.060 0.000 1.099 37 F CA 1.899 59.934 58.000 0.059 0.000 1.220 37 F CB -0.832 38.219 39.000 0.086 0.000 0.972 37 F HN 0.119 nan 8.300 nan 0.000 0.487 38 A N -0.418 122.515 122.820 0.189 0.000 1.873 38 A HA -0.216 4.104 4.320 0.000 0.000 0.218 38 A C 2.052 179.597 177.584 -0.066 0.000 1.193 38 A CA 2.247 54.333 52.037 0.082 0.000 0.629 38 A CB -1.268 17.834 19.000 0.169 0.000 0.826 38 A HN 0.419 nan 8.150 nan 0.000 0.447 39 E N -1.121 119.033 120.200 -0.077 0.000 2.216 39 E HA 0.161 4.511 4.350 0.000 0.000 0.192 39 E C 2.285 178.651 176.600 -0.389 0.000 0.988 39 E CA 0.722 57.002 56.400 -0.199 0.000 0.834 39 E CB -0.384 29.239 29.700 -0.129 0.000 0.772 39 E HN 0.777 nan 8.360 nan 0.000 0.479 40 A N 0.034 122.697 122.820 -0.263 0.000 2.014 40 A HA 0.136 4.456 4.320 0.000 0.000 0.218 40 A C 2.059 179.571 177.584 -0.120 0.000 1.163 40 A CA 0.781 52.681 52.037 -0.228 0.000 0.652 40 A CB -0.293 18.650 19.000 -0.096 0.000 0.808 40 A HN 0.403 nan 8.150 nan 0.000 0.449 41 L N -1.833 119.268 121.223 -0.203 0.000 2.558 41 L HA 0.097 4.437 4.340 0.000 0.000 0.225 41 L C -0.087 176.828 176.870 0.075 0.000 1.128 41 L CA 0.145 54.911 54.840 -0.123 0.000 0.868 41 L CB -0.220 41.609 42.059 -0.384 0.000 1.006 41 L HN 0.664 nan 8.230 nan 0.000 0.454 42 H N -0.422 118.593 119.070 -0.092 0.000 2.750 42 H HA -0.159 4.397 4.556 0.000 0.000 0.327 42 H C -0.500 174.792 175.328 -0.060 0.000 1.199 42 H CA 1.054 57.065 56.048 -0.062 0.000 1.149 42 H CB -1.711 28.018 29.762 -0.054 0.000 1.543 42 H HN 0.454 nan 8.280 nan 0.000 0.427 43 I N -3.173 117.395 120.570 -0.005 0.000 3.095 43 I HA 0.538 4.708 4.170 0.000 0.000 0.310 43 I C -0.606 175.477 176.117 -0.056 0.000 1.196 43 I CA -1.416 59.864 61.300 -0.034 0.000 0.985 43 I CB 2.213 40.212 38.000 -0.002 0.000 1.250 43 I HN 0.028 nan 8.210 nan 0.000 0.446 44 Q N 2.776 122.511 119.800 -0.109 0.000 2.266 44 Q HA 0.785 5.125 4.340 0.000 0.000 0.261 44 Q C -1.418 174.630 176.000 0.080 0.000 0.985 44 Q CA -0.861 54.864 55.803 -0.131 0.000 0.873 44 Q CB 2.945 31.384 28.738 -0.499 0.000 1.306 44 Q HN 0.501 nan 8.270 nan 0.000 0.447 45 L N 1.037 122.329 121.223 0.115 0.000 2.431 45 L HA 0.570 4.910 4.340 0.000 0.000 0.266 45 L C -0.802 176.086 176.870 0.030 0.000 0.978 45 L CA -0.685 54.197 54.840 0.070 0.000 0.822 45 L CB 2.611 44.605 42.059 -0.109 0.000 1.310 45 L HN 0.613 nan 8.230 nan 0.000 0.409 46 T N 1.967 116.466 114.554 -0.092 0.000 2.829 46 T HA 0.622 4.972 4.350 0.000 0.000 0.280 46 T C -0.708 173.766 174.700 -0.377 0.000 0.999 46 T CA -0.298 61.772 62.100 -0.050 0.000 0.983 46 T CB 0.992 69.938 68.868 0.131 0.000 0.968 46 T HN 0.092 nan 8.240 nan 0.000 0.446 47 F N 2.546 122.545 119.950 0.082 0.000 2.422 47 F HA 0.754 5.281 4.527 0.000 0.000 0.333 47 F C -0.280 175.623 175.800 0.171 0.000 1.095 47 F CA -1.069 56.969 58.000 0.064 0.000 1.038 47 F CB 1.260 40.271 39.000 0.018 0.000 1.156 47 F HN 0.465 nan 8.300 nan 0.000 0.483 48 F N 3.178 123.200 119.950 0.121 0.000 2.604 48 F HA 0.405 4.932 4.527 0.000 0.000 0.316 48 F C -1.500 174.335 175.800 0.058 0.000 1.136 48 F CA -0.506 57.538 58.000 0.073 0.000 0.989 48 F CB 1.535 40.553 39.000 0.029 0.000 1.258 48 F HN 0.385 nan 8.300 nan 0.000 0.451 49 Q N 4.018 123.406 119.800 -0.687 0.000 2.372 49 Q HA 0.680 5.020 4.340 0.000 0.000 0.273 49 Q C -1.830 173.694 176.000 -0.792 0.000 1.078 49 Q CA -0.347 55.125 55.803 -0.551 0.000 0.806 49 Q CB 2.386 30.972 28.738 -0.254 0.000 1.332 49 Q HN 0.832 nan 8.270 nan 0.000 0.435 50 S N 2.457 117.878 115.700 -0.465 0.000 2.543 50 S HA 0.422 4.892 4.470 0.000 0.000 0.274 50 S C -0.637 173.924 174.600 -0.064 0.000 1.149 50 S CA -0.459 57.586 58.200 -0.257 0.000 0.866 50 S CB 0.893 63.994 63.200 -0.165 0.000 1.111 50 S HN 0.685 nan 8.310 nan 0.000 0.457 51 N N 1.419 120.145 118.700 0.043 0.000 2.299 51 N HA 0.123 4.863 4.740 0.000 0.000 0.187 51 N C -0.496 174.968 175.510 -0.076 0.000 1.099 51 N CA 0.324 53.361 53.050 -0.020 0.000 0.867 51 N CB 0.062 38.513 38.487 -0.060 0.000 0.974 51 N HN 0.604 nan 8.380 nan 0.000 0.477 52 H N 0.722 119.778 119.070 -0.024 0.000 2.517 52 H HA 0.072 4.628 4.556 0.000 0.000 0.317 52 H C 0.910 176.234 175.328 -0.007 0.000 1.080 52 H CA -0.177 55.870 56.048 -0.003 0.000 1.301 52 H CB 2.193 31.966 29.762 0.018 0.000 1.425 52 H HN 0.222 nan 8.280 nan 0.000 0.471 53 E N 3.338 123.571 120.200 0.054 0.000 2.058 53 E HA -0.156 4.194 4.350 0.000 0.000 0.194 53 E C 1.987 178.606 176.600 0.032 0.000 0.997 53 E CA 1.301 57.705 56.400 0.007 0.000 0.801 53 E CB -0.169 29.508 29.700 -0.038 0.000 0.746 53 E HN 0.913 nan 8.360 nan 0.000 0.450 54 G N 0.580 109.420 108.800 0.066 0.000 2.422 54 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 54 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 54 G C 1.203 176.131 174.900 0.047 0.000 1.146 54 G CA 0.985 46.111 45.100 0.044 0.000 0.769 54 G HN 0.258 nan 8.290 nan 0.000 0.547 55 D N 0.361 120.827 120.400 0.110 0.000 2.144 55 D HA -0.047 4.593 4.640 0.000 0.000 0.199 55 D C 2.687 179.096 176.300 0.182 0.000 0.984 55 D CA 0.398 54.493 54.000 0.157 0.000 0.834 55 D CB -0.153 40.793 40.800 0.243 0.000 0.955 55 D HN 0.300 nan 8.370 nan 0.000 0.465 56 L N 0.188 121.492 121.223 0.134 0.000 2.056 56 L HA -0.077 4.263 4.340 0.000 0.000 0.207 56 L C 2.480 179.346 176.870 -0.007 0.000 1.078 56 L CA 0.716 55.615 54.840 0.098 0.000 0.749 56 L CB -0.439 41.646 42.059 0.043 0.000 0.901 56 L HN 0.041 nan 8.230 nan 0.000 0.433 57 I N 0.209 120.736 120.570 -0.072 0.000 2.179 57 I HA -0.300 3.870 4.170 0.000 0.000 0.242 57 I C 2.212 178.110 176.117 -0.365 0.000 1.088 57 I CA 1.308 62.465 61.300 -0.238 0.000 1.357 57 I CB -0.464 37.395 38.000 -0.235 0.000 1.051 57 I HN 0.265 nan 8.210 nan 0.000 0.409 58 D N 1.157 121.444 120.400 -0.188 0.000 2.123 58 D HA -0.168 4.472 4.640 0.000 0.000 0.196 58 D C 2.241 178.502 176.300 -0.065 0.000 0.992 58 D CA 1.651 55.583 54.000 -0.114 0.000 0.833 58 D CB -0.182 40.592 40.800 -0.043 0.000 0.954 58 D HN 0.376 nan 8.370 nan 0.000 0.455 59 A N 0.516 123.302 122.820 -0.056 0.000 1.930 59 A HA -0.111 4.210 4.320 0.000 0.000 0.217 59 A C 2.382 179.978 177.584 0.020 0.000 1.175 59 A CA 0.778 52.789 52.037 -0.043 0.000 0.627 59 A CB -0.605 18.377 19.000 -0.031 0.000 0.815 59 A HN 0.182 nan 8.150 nan 0.000 0.443 60 I N -1.184 119.388 120.570 0.004 0.000 2.202 60 I HA -0.270 3.900 4.170 0.000 0.000 0.242 60 I C 2.402 178.609 176.117 0.149 0.000 1.091 60 I CA 1.549 62.884 61.300 0.057 0.000 1.368 60 I CB -0.614 37.403 38.000 0.027 0.000 1.058 60 I HN 0.468 nan 8.210 nan 0.000 0.410 61 H N 0.293 119.381 119.070 0.029 0.000 2.352 61 H HA -0.193 4.363 4.556 0.000 0.000 0.299 61 H C 1.896 177.234 175.328 0.017 0.000 1.097 61 H CA 1.358 57.419 56.048 0.022 0.000 1.311 61 H CB 0.061 29.831 29.762 0.015 0.000 1.377 61 H HN 0.412 nan 8.280 nan 0.000 0.504 62 E N 0.227 120.511 120.200 0.139 0.000 2.371 62 E HA -0.000 4.350 4.350 0.000 0.000 0.194 62 E C 2.282 178.915 176.600 0.056 0.000 1.012 62 E CA 0.361 56.800 56.400 0.064 0.000 0.860 62 E CB 0.204 29.917 29.700 0.022 0.000 0.811 62 E HN 0.421 nan 8.360 nan 0.000 0.502 63 A N 1.347 124.241 122.820 0.124 0.000 1.972 63 A HA -0.257 4.063 4.320 0.000 0.000 0.219 63 A C 2.027 179.682 177.584 0.119 0.000 1.169 63 A CA 1.635 53.808 52.037 0.226 0.000 0.635 63 A CB -0.366 18.787 19.000 0.256 0.000 0.810 63 A HN 0.182 nan 8.150 nan 0.000 0.446 64 E N 0.401 120.648 120.200 0.078 0.000 2.130 64 E HA -0.213 4.137 4.350 0.000 0.000 0.196 64 E C 1.520 178.120 176.600 -0.000 0.000 0.998 64 E CA 1.790 58.218 56.400 0.046 0.000 0.806 64 E CB -0.171 29.552 29.700 0.038 0.000 0.738 64 E HN 0.737 nan 8.360 nan 0.000 0.459 65 E N -1.042 119.135 120.200 -0.037 0.000 2.463 65 E HA 0.010 4.360 4.350 0.000 0.000 0.193 65 E C 1.226 177.735 176.600 -0.151 0.000 1.041 65 E CA 0.039 56.395 56.400 -0.072 0.000 0.879 65 E CB 0.392 30.053 29.700 -0.065 0.000 0.997 65 E HN 0.288 nan 8.360 nan 0.000 0.478 66 Q N -0.930 118.717 119.800 -0.254 0.000 2.237 66 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 66 Q C -0.454 175.146 176.000 -0.667 0.000 0.771 66 Q CA 0.005 55.496 55.803 -0.520 0.000 0.958 66 Q CB 0.725 28.995 28.738 -0.781 0.000 1.202 66 Q HN 0.104 nan 8.270 nan 0.000 0.492 67 Y N -0.533 119.719 120.300 -0.082 0.000 2.659 67 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 67 Y C 0.858 176.760 175.900 0.003 0.000 1.064 67 Y CA -0.501 57.542 58.100 -0.095 0.000 1.141 67 Y CB 1.917 40.310 38.460 -0.112 0.000 1.316 67 Y HN 0.021 nan 8.280 nan 0.000 0.509 68 S N -1.280 114.567 115.700 0.245 0.000 2.578 68 S HA 0.633 5.103 4.470 0.000 0.000 0.231 68 S C 0.186 175.015 174.600 0.382 0.000 0.994 68 S CA 0.108 58.454 58.200 0.244 0.000 0.956 68 S CB 0.297 63.598 63.200 0.169 0.000 0.870 68 S HN 1.032 nan 8.310 nan 0.000 0.494 69 G N 0.715 109.786 108.800 0.452 0.000 2.519 69 G HA2 0.544 4.504 3.960 0.000 0.000 0.292 69 G HA3 0.544 4.504 3.960 0.000 0.000 0.292 69 G C -1.806 173.176 174.900 0.135 0.000 1.507 69 G CA -0.925 44.323 45.100 0.247 0.000 0.806 69 G HN 0.251 nan 8.290 nan 0.000 0.523 70 I N 0.198 120.774 120.570 0.010 0.000 2.608 70 I HA 0.530 4.700 4.170 0.000 0.000 0.295 70 I C -0.532 175.548 176.117 -0.063 0.000 1.049 70 I CA -1.310 59.966 61.300 -0.039 0.000 1.063 70 I CB 2.465 40.454 38.000 -0.020 0.000 1.248 70 I HN 0.197 nan 8.210 nan 0.000 0.424 71 V N 6.146 126.024 119.914 -0.060 0.000 2.350 71 V HA 0.367 4.487 4.120 0.000 0.000 0.285 71 V C -0.532 175.559 176.094 -0.004 0.000 1.014 71 V CA -0.546 61.735 62.300 -0.032 0.000 0.831 71 V CB 1.678 33.518 31.823 0.029 0.000 1.000 71 V HN 0.410 nan 8.190 nan 0.000 0.433 72 L N 5.159 126.357 121.223 -0.042 0.000 2.305 72 L HA 0.660 5.000 4.340 0.000 0.000 0.284 72 L C -0.342 176.455 176.870 -0.123 0.000 1.013 72 L CA 0.033 54.844 54.840 -0.048 0.000 0.819 72 L CB 1.569 43.598 42.059 -0.050 0.000 1.227 72 L HN 0.606 nan 8.230 nan 0.000 0.417 73 N N 6.731 125.373 118.700 -0.097 0.000 2.626 73 N HA 0.457 5.197 4.740 0.000 0.000 0.242 73 N C -2.278 173.151 175.510 -0.135 0.000 1.005 73 N CA -2.171 50.746 53.050 -0.221 0.000 0.905 73 N CB 1.597 39.995 38.487 -0.149 0.000 1.128 73 N HN 0.419 nan 8.380 nan 0.000 0.512 74 P HA 0.171 nan 4.420 nan 0.000 0.249 74 P C 0.729 178.006 177.300 -0.039 0.000 1.229 74 P CA 0.411 63.464 63.100 -0.078 0.000 0.788 74 P CB 0.031 31.677 31.700 -0.090 0.000 1.072 75 G N 1.057 109.861 108.800 0.007 0.000 2.601 75 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 75 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 75 G C 1.017 175.969 174.900 0.088 0.000 1.294 75 G CA 0.055 45.201 45.100 0.077 0.000 0.912 75 G HN 0.296 nan 8.290 nan 0.000 0.574 76 A N -0.714 122.179 122.820 0.121 0.000 2.168 76 A HA 0.342 4.662 4.320 0.000 0.000 0.215 76 A C 2.594 180.216 177.584 0.062 0.000 1.152 76 A CA 1.828 53.985 52.037 0.201 0.000 0.716 76 A CB -0.351 18.877 19.000 0.380 0.000 0.794 76 A HN 0.980 nan 8.150 nan 0.000 0.465 77 L N -0.571 120.578 121.223 -0.123 0.000 2.129 77 L HA -0.232 4.108 4.340 0.000 0.000 0.212 77 L C 2.812 179.438 176.870 -0.406 0.000 1.087 77 L CA 1.450 56.028 54.840 -0.438 0.000 0.757 77 L CB -0.607 41.250 42.059 -0.336 0.000 0.896 77 L HN 0.524 nan 8.230 nan 0.000 0.434 78 S N -0.664 114.829 115.700 -0.345 0.000 2.413 78 S HA -0.235 4.235 4.470 0.000 0.000 0.237 78 S C 1.795 176.171 174.600 -0.373 0.000 1.044 78 S CA 1.483 59.461 58.200 -0.372 0.000 1.024 78 S CB -0.343 62.551 63.200 -0.509 0.000 0.829 78 S HN 0.531 nan 8.310 nan 0.000 0.475 79 H N -1.278 117.837 119.070 0.075 0.000 2.548 79 H HA 0.178 4.734 4.556 0.000 0.000 0.265 79 H C 1.122 176.532 175.328 0.137 0.000 0.969 79 H CA 1.161 57.293 56.048 0.141 0.000 1.155 79 H CB -0.124 29.814 29.762 0.294 0.000 1.394 79 H HN 0.910 nan 8.280 nan 0.000 0.570 80 Y N -2.810 117.418 120.300 -0.120 0.000 2.673 80 Y HA 0.315 4.865 4.550 0.000 0.000 0.289 80 Y C 0.545 176.273 175.900 -0.285 0.000 0.975 80 Y CA -0.314 57.660 58.100 -0.210 0.000 1.163 80 Y CB 0.083 38.502 38.460 -0.068 0.000 1.425 80 Y HN -0.071 nan 8.280 nan 0.000 0.588 81 S N 1.707 117.075 115.700 -0.554 0.000 3.024 81 S HA 0.141 4.611 4.470 0.000 0.000 0.316 81 S C 0.334 174.796 174.600 -0.230 0.000 1.197 81 S CA -0.303 57.667 58.200 -0.384 0.000 1.097 81 S CB -0.811 62.149 63.200 -0.399 0.000 1.471 81 S HN 0.481 nan 8.310 nan 0.000 0.543 82 Y N 2.709 123.002 120.300 -0.012 0.000 2.421 82 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 82 Y C 2.401 178.304 175.900 0.005 0.000 1.136 82 Y CA 0.809 58.916 58.100 0.011 0.000 1.255 82 Y CB -0.132 38.348 38.460 0.034 0.000 0.991 82 Y HN 0.798 nan 8.280 nan 0.000 0.552 83 A N 0.144 123.030 122.820 0.110 0.000 1.930 83 A HA -0.125 4.195 4.320 0.000 0.000 0.217 83 A C 2.089 179.693 177.584 0.034 0.000 1.175 83 A CA 1.328 53.408 52.037 0.071 0.000 0.627 83 A CB -0.782 18.244 19.000 0.044 0.000 0.815 83 A HN 0.496 nan 8.150 nan 0.000 0.443 84 I N -1.008 119.553 120.570 -0.015 0.000 2.439 84 I HA -0.184 3.986 4.170 0.000 0.000 0.251 84 I C 2.644 178.766 176.117 0.009 0.000 1.139 84 I CA 1.040 62.324 61.300 -0.028 0.000 1.438 84 I CB -0.262 37.695 38.000 -0.072 0.000 1.085 84 I HN 0.373 nan 8.210 nan 0.000 0.427 85 R N 1.226 121.743 120.500 0.028 0.000 2.070 85 R HA -0.213 4.127 4.340 0.000 0.000 0.233 85 R C 1.693 178.045 176.300 0.085 0.000 1.137 85 R CA 2.235 58.374 56.100 0.066 0.000 0.945 85 R CB -0.271 30.104 30.300 0.125 0.000 0.845 85 R HN 0.236 nan 8.270 nan 0.000 0.430 86 D N 0.250 120.711 120.400 0.102 0.000 2.178 86 D HA -0.091 4.549 4.640 0.000 0.000 0.201 86 D C 1.672 178.043 176.300 0.119 0.000 0.980 86 D CA 1.312 55.373 54.000 0.101 0.000 0.842 86 D CB -0.157 40.702 40.800 0.099 0.000 0.948 86 D HN 0.406 nan 8.370 nan 0.000 0.472 87 A N 0.339 123.236 122.820 0.128 0.000 1.873 87 A HA -0.133 4.187 4.320 0.000 0.000 0.215 87 A C 2.484 180.158 177.584 0.149 0.000 1.186 87 A CA 1.165 53.316 52.037 0.191 0.000 0.616 87 A CB -0.781 18.253 19.000 0.057 0.000 0.823 87 A HN 0.139 nan 8.150 nan 0.000 0.442 88 V N 0.012 119.979 119.914 0.089 0.000 2.332 88 V HA -0.231 3.889 4.120 0.000 0.000 0.248 88 V C 2.721 178.859 176.094 0.072 0.000 1.055 88 V CA 2.370 64.713 62.300 0.073 0.000 1.038 88 V CB -0.776 31.075 31.823 0.048 0.000 0.651 88 V HN 0.549 nan 8.190 nan 0.000 0.450 89 S N 0.401 116.143 115.700 0.070 0.000 2.447 89 S HA -0.128 4.342 4.470 0.000 0.000 0.233 89 S C 2.015 176.646 174.600 0.052 0.000 1.006 89 S CA 1.395 59.630 58.200 0.059 0.000 0.957 89 S CB -0.245 62.989 63.200 0.057 0.000 0.773 89 S HN 0.823 nan 8.310 nan 0.000 0.507 90 S N 0.973 116.710 115.700 0.062 0.000 2.593 90 S HA 0.220 4.690 4.470 0.000 0.000 0.217 90 S C 0.551 175.165 174.600 0.023 0.000 0.966 90 S CA -0.591 57.627 58.200 0.029 0.000 0.914 90 S CB -0.688 62.517 63.200 0.009 0.000 0.776 90 S HN 0.598 nan 8.310 nan 0.000 0.523 91 I N -1.304 119.298 120.570 0.052 0.000 2.982 91 I HA 0.656 4.826 4.170 0.000 0.000 0.312 91 I C 0.983 177.128 176.117 0.047 0.000 1.041 91 I CA -0.719 60.611 61.300 0.051 0.000 1.053 91 I CB 1.906 39.953 38.000 0.079 0.000 1.248 91 I HN 0.049 nan 8.210 nan 0.000 0.471 92 S N 2.978 118.705 115.700 0.045 0.000 2.517 92 S HA 0.331 4.801 4.470 0.000 0.000 0.214 92 S C 0.659 175.293 174.600 0.057 0.000 0.991 92 S CA -0.457 57.769 58.200 0.044 0.000 0.906 92 S CB -0.379 62.842 63.200 0.034 0.000 0.789 92 S HN 0.549 nan 8.310 nan 0.000 0.513 93 L N 2.840 124.105 121.223 0.069 0.000 2.452 93 L HA 0.352 4.692 4.340 0.000 0.000 0.267 93 L C -2.170 174.747 176.870 0.078 0.000 1.188 93 L CA -1.870 53.020 54.840 0.084 0.000 0.821 93 L CB -0.212 41.910 42.059 0.105 0.000 1.102 93 L HN 0.114 nan 8.230 nan 0.000 0.470 94 P HA 0.167 nan 4.420 nan 0.000 0.276 94 P C -0.899 176.441 177.300 0.067 0.000 1.235 94 P CA -0.158 62.995 63.100 0.088 0.000 0.772 94 P CB 1.253 33.017 31.700 0.106 0.000 0.871 95 V N 4.510 124.455 119.914 0.052 0.000 2.495 95 V HA 0.318 4.438 4.120 0.000 0.000 0.298 95 V C 0.194 176.285 176.094 -0.004 0.000 1.031 95 V CA -0.718 61.594 62.300 0.019 0.000 0.871 95 V CB 2.217 34.051 31.823 0.018 0.000 0.988 95 V HN 0.268 nan 8.190 nan 0.000 0.432 96 V N 3.949 123.843 119.914 -0.033 0.000 2.409 96 V HA 0.401 4.521 4.120 0.000 0.000 0.291 96 V C 0.008 176.051 176.094 -0.086 0.000 1.020 96 V CA -0.630 61.625 62.300 -0.074 0.000 0.848 96 V CB 1.689 33.457 31.823 -0.093 0.000 0.990 96 V HN 0.962 nan 8.190 nan 0.000 0.430 97 E N 3.609 123.757 120.200 -0.087 0.000 2.283 97 E HA 0.599 4.949 4.350 0.000 0.000 0.278 97 E C -1.477 175.029 176.600 -0.156 0.000 1.027 97 E CA -0.298 56.040 56.400 -0.104 0.000 0.843 97 E CB 1.639 31.319 29.700 -0.034 0.000 1.062 97 E HN 0.485 nan 8.360 nan 0.000 0.401 98 V N 5.290 125.027 119.914 -0.296 0.000 2.686 98 V HA 0.301 4.421 4.120 0.000 0.000 0.306 98 V C -0.961 174.763 176.094 -0.616 0.000 1.065 98 V CA -0.791 61.285 62.300 -0.375 0.000 0.894 98 V CB 1.963 33.502 31.823 -0.473 0.000 1.004 98 V HN 0.719 nan 8.190 nan 0.000 0.424 99 H N 4.812 123.765 119.070 -0.196 0.000 2.667 99 H HA 0.397 4.953 4.556 0.000 0.000 0.353 99 H C 0.000 175.248 175.328 -0.134 0.000 1.072 99 H CA -0.556 55.407 56.048 -0.141 0.000 1.214 99 H CB 2.596 32.293 29.762 -0.108 0.000 1.600 99 H HN 0.419 nan 8.280 nan 0.000 0.527 100 L N 1.824 123.054 121.223 0.012 0.000 2.072 100 L HA -0.095 4.245 4.340 0.000 0.000 0.205 100 L C 1.391 178.262 176.870 0.001 0.000 1.079 100 L CA 1.132 55.983 54.840 0.020 0.000 0.752 100 L CB -0.315 41.818 42.059 0.124 0.000 0.906 100 L HN 0.499 nan 8.230 nan 0.000 0.436 101 S N -0.862 114.827 115.700 -0.018 0.000 2.652 101 S HA 0.184 4.654 4.470 0.000 0.000 0.270 101 S C 0.273 174.773 174.600 -0.166 0.000 1.243 101 S CA -0.764 57.330 58.200 -0.177 0.000 0.999 101 S CB 0.673 63.611 63.200 -0.437 0.000 0.973 101 S HN 0.194 nan 8.310 nan 0.000 0.544 102 N N 1.117 119.703 118.700 -0.190 0.000 2.421 102 N HA 0.144 4.884 4.740 0.000 0.000 0.260 102 N C 0.850 176.191 175.510 -0.282 0.000 1.173 102 N CA -0.275 52.658 53.050 -0.194 0.000 0.960 102 N CB -0.549 37.869 38.487 -0.114 0.000 1.273 102 N HN 0.689 nan 8.380 nan 0.000 0.497 103 L N 2.909 123.863 121.223 -0.449 0.000 2.083 103 L HA -0.205 4.135 4.340 0.000 0.000 0.209 103 L C 1.259 177.855 176.870 -0.456 0.000 1.083 103 L CA 1.181 55.724 54.840 -0.496 0.000 0.752 103 L CB -0.512 41.159 42.059 -0.647 0.000 0.899 103 L HN 0.585 nan 8.230 nan 0.000 0.433 104 Y N -0.024 120.096 120.300 -0.300 0.000 2.333 104 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 104 Y C 2.509 178.166 175.900 -0.406 0.000 1.144 104 Y CA 0.412 58.172 58.100 -0.567 0.000 1.228 104 Y CB -0.349 37.871 38.460 -0.400 0.000 0.985 104 Y HN 0.161 nan 8.280 nan 0.000 0.542 105 A N -0.109 122.647 122.820 -0.106 0.000 2.251 105 A HA 0.129 4.449 4.320 0.000 0.000 0.209 105 A C 1.306 178.871 177.584 -0.031 0.000 1.187 105 A CA -0.021 51.981 52.037 -0.058 0.000 0.823 105 A CB -0.122 18.835 19.000 -0.071 0.000 0.846 105 A HN 0.275 nan 8.150 nan 0.000 0.486 106 R N -0.206 120.278 120.500 -0.026 0.000 2.948 106 R HA 0.427 4.767 4.340 0.000 0.000 0.216 106 R C -0.620 175.647 176.300 -0.055 0.000 1.557 106 R CA -0.907 55.151 56.100 -0.071 0.000 0.970 106 R CB -0.038 30.159 30.300 -0.172 0.000 2.255 106 R HN 0.203 nan 8.270 nan 0.000 0.527 107 E N 1.717 121.771 120.200 -0.242 0.000 2.442 107 E HA -0.116 4.234 4.350 0.000 0.000 0.262 107 E C 0.562 176.768 176.600 -0.658 0.000 1.004 107 E CA 0.318 56.496 56.400 -0.369 0.000 0.928 107 E CB 0.442 29.912 29.700 -0.385 0.000 0.937 107 E HN 0.502 nan 8.360 nan 0.000 0.446 108 E N 2.314 122.127 120.200 -0.644 0.000 2.118 108 E HA -0.261 4.089 4.350 0.000 0.000 0.195 108 E C 1.483 177.692 176.600 -0.651 0.000 0.992 108 E CA 1.322 57.151 56.400 -0.952 0.000 0.804 108 E CB -0.145 29.303 29.700 -0.420 0.000 0.741 108 E HN 0.704 nan 8.360 nan 0.000 0.458 109 F N 0.416 120.145 119.950 -0.368 0.000 2.269 109 F HA -0.010 4.517 4.527 0.000 0.000 0.301 109 F C 1.767 177.280 175.800 -0.479 0.000 1.082 109 F CA 0.734 58.558 58.000 -0.293 0.000 1.360 109 F CB -0.414 38.463 39.000 -0.206 0.000 1.041 109 F HN -0.156 nan 8.300 nan 0.000 0.512 110 R N -0.023 119.773 120.500 -1.173 0.000 2.323 110 R HA 0.014 4.354 4.340 0.000 0.000 0.198 110 R C 1.139 177.176 176.300 -0.439 0.000 0.988 110 R CA 0.726 56.091 56.100 -1.225 0.000 1.041 110 R CB -0.857 28.898 30.300 -0.908 0.000 0.926 110 R HN 0.596 nan 8.270 nan 0.000 0.476 111 H N 0.123 119.004 119.070 -0.315 0.000 2.551 111 H HA 0.031 4.587 4.556 0.000 0.000 0.266 111 H C 0.619 176.009 175.328 0.104 0.000 0.977 111 H CA -0.058 55.981 56.048 -0.015 0.000 1.163 111 H CB 0.427 30.216 29.762 0.046 0.000 1.381 111 H HN 0.112 nan 8.280 nan 0.000 0.581 112 Q N 1.354 121.264 119.800 0.183 0.000 2.347 112 Q HA 0.255 4.595 4.340 0.000 0.000 0.271 112 Q C -1.374 174.782 176.000 0.260 0.000 1.064 112 Q CA -0.743 55.182 55.803 0.203 0.000 0.800 112 Q CB 2.517 31.351 28.738 0.161 0.000 1.304 112 Q HN 0.029 nan 8.270 nan 0.000 0.438 113 S N 2.281 118.088 115.700 0.178 0.000 2.437 113 S HA 0.316 4.786 4.470 0.000 0.000 0.305 113 S C 0.859 175.497 174.600 0.064 0.000 1.109 113 S CA -0.160 58.107 58.200 0.111 0.000 1.099 113 S CB 0.878 64.123 63.200 0.075 0.000 1.004 113 S HN 0.657 nan 8.310 nan 0.000 0.475 114 V N 4.385 124.290 119.914 -0.015 0.000 3.306 114 V HA 0.206 4.326 4.120 0.000 0.000 0.264 114 V C 1.355 177.450 176.094 0.002 0.000 1.149 114 V CA 0.963 63.233 62.300 -0.051 0.000 1.143 114 V CB -0.875 30.692 31.823 -0.426 0.000 0.767 114 V HN 0.867 nan 8.190 nan 0.000 0.476 115 I N 0.938 121.501 120.570 -0.011 0.000 2.867 115 I HA 0.162 4.332 4.170 0.000 0.000 0.265 115 I C 2.823 178.958 176.117 0.030 0.000 1.162 115 I CA 1.018 62.322 61.300 0.008 0.000 1.471 115 I CB -0.426 37.563 38.000 -0.019 0.000 1.123 115 I HN 0.287 nan 8.210 nan 0.000 0.440 116 A N 1.783 124.626 122.820 0.038 0.000 1.940 116 A HA -0.110 4.210 4.320 0.000 0.000 0.219 116 A C 0.054 177.660 177.584 0.037 0.000 1.176 116 A CA 1.630 53.690 52.037 0.038 0.000 0.631 116 A CB -1.886 17.143 19.000 0.049 0.000 0.814 116 A HN 0.256 nan 8.150 nan 0.000 0.446 117 P HA -0.145 nan 4.420 nan 0.000 0.217 117 P C 1.378 178.704 177.300 0.043 0.000 1.148 117 P CA 1.973 65.102 63.100 0.049 0.000 0.828 117 P CB -0.180 31.561 31.700 0.068 0.000 0.783 118 V N -5.578 114.364 119.914 0.046 0.000 3.621 118 V HA 0.515 4.635 4.120 0.000 0.000 0.285 118 V C 0.855 176.971 176.094 0.036 0.000 1.346 118 V CA 0.190 62.517 62.300 0.044 0.000 1.104 118 V CB -0.895 30.960 31.823 0.052 0.000 0.913 118 V HN -0.038 nan 8.190 nan 0.000 0.432 119 A N 0.668 123.503 122.820 0.026 0.000 2.257 119 A HA 0.571 4.891 4.320 0.000 0.000 0.290 119 A C 1.422 179.012 177.584 0.010 0.000 1.201 119 A CA -0.285 51.762 52.037 0.016 0.000 0.863 119 A CB 0.484 19.484 19.000 0.001 0.000 1.256 119 A HN 0.139 nan 8.150 nan 0.000 0.506 120 K N -0.637 119.765 120.400 0.002 0.000 2.031 120 K HA 0.124 4.444 4.320 0.000 0.000 0.205 120 K C 0.956 177.506 176.600 -0.085 0.000 1.049 120 K CA 1.437 57.720 56.287 -0.007 0.000 0.939 120 K CB -0.253 32.269 32.500 0.037 0.000 0.717 120 K HN 0.867 nan 8.250 nan 0.000 0.438 121 G N -0.416 108.307 108.800 -0.128 0.000 2.554 121 G HA2 0.349 4.309 3.960 0.000 0.000 0.306 121 G HA3 0.349 4.309 3.960 0.000 0.000 0.306 121 G C -1.852 172.981 174.900 -0.112 0.000 1.320 121 G CA -0.516 44.497 45.100 -0.146 0.000 0.800 121 G HN 0.063 nan 8.290 nan 0.000 0.481 122 Q N -0.929 118.817 119.800 -0.090 0.000 2.377 122 Q HA 0.692 5.032 4.340 0.000 0.000 0.279 122 Q C -1.780 174.192 176.000 -0.047 0.000 1.049 122 Q CA -0.776 54.999 55.803 -0.046 0.000 0.825 122 Q CB 2.461 31.214 28.738 0.026 0.000 1.401 122 Q HN 0.525 nan 8.270 nan 0.000 0.404 123 I N 2.957 123.499 120.570 -0.047 0.000 2.478 123 I HA 0.500 4.670 4.170 0.000 0.000 0.287 123 I C -1.031 175.072 176.117 -0.023 0.000 1.042 123 I CA -0.922 60.350 61.300 -0.046 0.000 1.067 123 I CB 2.014 39.962 38.000 -0.087 0.000 1.233 123 I HN 0.331 nan 8.210 nan 0.000 0.431 124 V N 4.316 124.235 119.914 0.008 0.000 2.789 124 V HA 0.705 4.825 4.120 0.000 0.000 0.311 124 V C 0.769 176.846 176.094 -0.027 0.000 1.073 124 V CA 0.125 62.420 62.300 -0.008 0.000 0.921 124 V CB 1.672 33.467 31.823 -0.047 0.000 1.009 124 V HN 1.032 nan 8.190 nan 0.000 0.426 125 G N 3.366 112.133 108.800 -0.054 0.000 2.199 125 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 125 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 125 G C 0.381 175.257 174.900 -0.040 0.000 0.982 125 G CA 0.342 45.409 45.100 -0.055 0.000 0.632 125 G HN 0.667 nan 8.290 nan 0.000 0.529 126 L N 1.300 122.500 121.223 -0.038 0.000 2.783 126 L HA 0.470 4.810 4.340 0.000 0.000 0.236 126 L C 1.801 178.655 176.870 -0.027 0.000 1.225 126 L CA 0.130 54.952 54.840 -0.031 0.000 1.026 126 L CB -0.736 41.305 42.059 -0.031 0.000 1.314 126 L HN 0.909 nan 8.230 nan 0.000 0.489 127 G N 0.961 109.748 108.800 -0.021 0.000 2.601 127 G HA2 -0.369 3.591 3.960 0.000 0.000 0.261 127 G HA3 -0.369 3.591 3.960 0.000 0.000 0.261 127 G C 0.854 175.762 174.900 0.014 0.000 1.289 127 G CA 0.132 45.237 45.100 0.008 0.000 0.920 127 G HN 0.322 nan 8.290 nan 0.000 0.571 128 A N -1.161 121.703 122.820 0.072 0.000 2.067 128 A HA 0.148 4.468 4.320 0.000 0.000 0.219 128 A C 2.103 179.759 177.584 0.119 0.000 1.158 128 A CA 2.359 54.496 52.037 0.166 0.000 0.661 128 A CB -0.445 18.638 19.000 0.137 0.000 0.801 128 A HN 1.197 nan 8.150 nan 0.000 0.452 129 E N 0.344 120.560 120.200 0.026 0.000 2.171 129 E HA -0.129 4.221 4.350 0.000 0.000 0.197 129 E C 1.900 178.474 176.600 -0.043 0.000 0.997 129 E CA 1.446 57.831 56.400 -0.025 0.000 0.810 129 E CB -0.749 28.939 29.700 -0.020 0.000 0.738 129 E HN 0.454 nan 8.360 nan 0.000 0.467 130 G N -0.775 107.989 108.800 -0.060 0.000 2.469 130 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 130 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 130 G C 1.208 176.034 174.900 -0.124 0.000 1.136 130 G CA 1.204 46.233 45.100 -0.118 0.000 0.759 130 G HN 0.394 nan 8.290 nan 0.000 0.562 131 Y N 0.738 120.988 120.300 -0.083 0.000 2.224 131 Y HA -0.037 4.513 4.550 0.000 0.000 0.289 131 Y C 2.944 178.769 175.900 -0.124 0.000 1.146 131 Y CA 1.559 59.611 58.100 -0.081 0.000 1.182 131 Y CB 0.003 38.434 38.460 -0.048 0.000 0.983 131 Y HN 0.121 nan 8.280 nan 0.000 0.524 132 K N 0.098 120.443 120.400 -0.092 0.000 2.057 132 K HA -0.144 4.176 4.320 0.000 0.000 0.206 132 K C 1.920 178.480 176.600 -0.067 0.000 1.050 132 K CA 1.404 57.470 56.287 -0.368 0.000 0.935 132 K CB -0.367 31.672 32.500 -0.769 0.000 0.715 132 K HN 0.285 nan 8.250 nan 0.000 0.439 133 L N 0.527 121.732 121.223 -0.030 0.000 2.046 133 L HA -0.198 4.142 4.340 0.000 0.000 0.208 133 L C 2.623 179.529 176.870 0.059 0.000 1.077 133 L CA 1.248 56.109 54.840 0.034 0.000 0.747 133 L CB -0.693 41.368 42.059 0.005 0.000 0.896 133 L HN 0.212 nan 8.230 nan 0.000 0.432 134 A N -0.272 122.558 122.820 0.016 0.000 1.902 134 A HA -0.129 4.191 4.320 0.000 0.000 0.217 134 A C 2.357 179.958 177.584 0.029 0.000 1.181 134 A CA 1.613 53.660 52.037 0.016 0.000 0.623 134 A CB -0.798 18.179 19.000 -0.039 0.000 0.818 134 A HN 0.185 nan 8.150 nan 0.000 0.443 135 V N 0.045 119.985 119.914 0.043 0.000 2.407 135 V HA -0.275 3.845 4.120 0.000 0.000 0.248 135 V C 2.646 178.802 176.094 0.103 0.000 1.055 135 V CA 2.235 64.556 62.300 0.035 0.000 1.049 135 V CB -0.804 31.174 31.823 0.259 0.000 0.662 135 V HN 0.528 nan 8.190 nan 0.000 0.455 136 R N -1.177 119.441 120.500 0.196 0.000 2.081 136 R HA -0.201 4.139 4.340 0.000 0.000 0.235 136 R C 2.338 178.705 176.300 0.111 0.000 1.131 136 R CA 2.082 58.291 56.100 0.181 0.000 0.960 136 R CB -0.562 29.861 30.300 0.204 0.000 0.856 136 R HN 0.650 nan 8.270 nan 0.000 0.436 137 Y N 1.317 121.619 120.300 0.003 0.000 2.128 137 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 137 Y C 1.906 177.780 175.900 -0.044 0.000 1.154 137 Y CA 1.369 59.458 58.100 -0.017 0.000 1.149 137 Y CB -0.253 38.187 38.460 -0.034 0.000 0.976 137 Y HN -0.083 nan 8.280 nan 0.000 0.505 138 L N 0.224 121.360 121.223 -0.146 0.000 2.042 138 L HA -0.237 4.103 4.340 0.000 0.000 0.210 138 L C 2.498 179.271 176.870 -0.162 0.000 1.076 138 L CA 1.568 56.211 54.840 -0.329 0.000 0.749 138 L CB -1.465 40.173 42.059 -0.702 0.000 0.893 138 L HN 0.389 nan 8.230 nan 0.000 0.432 139 L N -0.774 120.448 121.223 -0.002 0.000 2.042 139 L HA -0.259 4.081 4.340 0.000 0.000 0.210 139 L C 2.674 179.556 176.870 0.019 0.000 1.076 139 L CA 1.647 56.577 54.840 0.150 0.000 0.749 139 L CB -0.492 41.672 42.059 0.176 0.000 0.893 139 L HN 0.458 nan 8.230 nan 0.000 0.432 140 S N -1.343 114.317 115.700 -0.067 0.000 2.440 140 S HA -0.131 4.339 4.470 0.000 0.000 0.238 140 S C 1.167 175.670 174.600 -0.162 0.000 1.010 140 S CA 0.621 58.761 58.200 -0.100 0.000 0.972 140 S CB -0.127 63.012 63.200 -0.101 0.000 0.774 140 S HN 0.338 nan 8.310 nan 0.000 0.501 141 Q N 0.000 119.651 119.800 -0.248 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.671 55.803 -0.220 0.000 1.022 141 Q CB 0.000 28.546 28.738 -0.321 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481