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 3cg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.017 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 D N 1.782 122.167 120.400 -0.024 0.000 2.346 2 D HA 0.243 4.882 4.640 -0.000 0.000 0.255 2 D C -2.580 173.698 176.300 -0.037 0.000 1.276 2 D CA -1.397 52.587 54.000 -0.027 0.000 0.941 2 D CB 1.134 41.919 40.800 -0.024 0.000 1.199 2 D HN -0.069 nan 8.370 nan 0.000 0.537 3 P HA 0.427 nan 4.420 nan 0.000 0.285 3 P C -2.569 174.708 177.300 -0.038 0.000 1.448 3 P CA -1.613 61.460 63.100 -0.044 0.000 0.953 3 P CB 1.172 32.850 31.700 -0.036 0.000 1.175 4 P HA 0.405 nan 4.420 nan 0.000 0.219 4 P C -0.383 176.895 177.300 -0.038 0.000 1.832 4 P CA -0.224 62.854 63.100 -0.036 0.000 1.014 4 P CB -0.286 31.393 31.700 -0.035 0.000 1.939 5 A N 0.204 123.004 122.820 -0.033 0.000 1.614 5 A HA -0.184 4.136 4.320 -0.000 0.000 0.247 5 A C 1.062 178.621 177.584 -0.040 0.000 1.191 5 A CA 0.179 52.197 52.037 -0.031 0.000 0.602 5 A CB -1.734 17.249 19.000 -0.028 0.000 1.425 5 A HN 0.559 nan 8.150 nan 0.000 0.217 6 c N 3.091 121.670 118.600 -0.035 0.000 5.412 6 c HA 0.789 5.359 4.570 -0.000 0.000 0.280 6 c C 1.598 175.670 174.090 -0.030 0.000 1.421 6 c CA 1.506 57.812 56.329 -0.038 0.000 1.753 6 c CB -0.085 42.414 42.510 -0.018 0.000 2.047 6 c HN 2.811 nan 8.230 nan 0.000 0.531 7 G N -0.106 108.686 108.800 -0.014 0.000 2.328 7 G HA2 0.415 4.375 3.960 -0.000 0.000 0.299 7 G HA3 0.415 4.375 3.960 -0.000 0.000 0.299 7 G C -1.229 173.663 174.900 -0.013 0.000 1.435 7 G CA 0.232 45.317 45.100 -0.024 0.000 0.865 7 G HN 1.261 nan 8.290 nan 0.000 0.601 8 S N -0.325 115.357 115.700 -0.029 0.000 2.422 8 S HA 0.737 5.207 4.470 -0.000 0.000 0.308 8 S C -0.430 174.142 174.600 -0.047 0.000 1.097 8 S CA -0.574 57.610 58.200 -0.026 0.000 1.099 8 S CB 1.255 64.437 63.200 -0.030 0.000 0.976 8 S HN 0.608 nan 8.310 nan 0.000 0.471 9 I N 2.648 123.204 120.570 -0.023 0.000 2.493 9 I HA 0.330 4.499 4.170 -0.000 0.000 0.298 9 I C -0.261 175.832 176.117 -0.041 0.000 0.998 9 I CA -0.923 60.358 61.300 -0.032 0.000 1.137 9 I CB 1.995 40.031 38.000 0.059 0.000 1.310 9 I HN 0.470 nan 8.210 nan 0.000 0.445 10 V N 7.974 127.805 119.914 -0.137 0.000 2.427 10 V HA 0.216 4.336 4.120 -0.000 0.000 0.268 10 V C -2.081 174.060 176.094 0.080 0.000 1.046 10 V CA -1.406 60.812 62.300 -0.136 0.000 0.970 10 V CB 0.350 31.870 31.823 -0.504 0.000 1.001 10 V HN 0.601 nan 8.190 nan 0.000 0.476 11 P HA 0.161 nan 4.420 nan 0.000 0.267 11 P C 0.786 178.133 177.300 0.079 0.000 1.200 11 P CA -0.081 63.079 63.100 0.099 0.000 0.772 11 P CB 0.609 32.330 31.700 0.035 0.000 0.855 12 R N 2.419 122.891 120.500 -0.047 0.000 2.094 12 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 12 R C 2.257 178.169 176.300 -0.648 0.000 1.137 12 R CA 1.563 57.351 56.100 -0.519 0.000 0.943 12 R CB -0.525 29.569 30.300 -0.344 0.000 0.850 12 R HN 0.508 nan 8.270 nan 0.000 0.433 13 R N 1.197 121.518 120.500 -0.297 0.000 2.117 13 R HA -0.192 4.147 4.340 -0.000 0.000 0.243 13 R C 1.810 178.022 176.300 -0.147 0.000 1.143 13 R CA 1.695 57.671 56.100 -0.206 0.000 0.968 13 R CB -0.701 29.535 30.300 -0.106 0.000 0.863 13 R HN 0.465 nan 8.270 nan 0.000 0.444 14 E N 0.951 121.107 120.200 -0.072 0.000 2.077 14 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 14 E C 1.547 178.230 176.600 0.138 0.000 0.989 14 E CA 1.266 57.691 56.400 0.040 0.000 0.800 14 E CB -0.093 29.656 29.700 0.082 0.000 0.746 14 E HN 0.635 nan 8.360 nan 0.000 0.452 15 W N 0.327 121.675 121.300 0.080 0.000 3.405 15 W HA 0.261 4.920 4.660 -0.000 0.000 0.300 15 W C -0.613 175.953 176.519 0.078 0.000 1.286 15 W CA -0.190 57.228 57.345 0.120 0.000 1.762 15 W CB -0.419 29.178 29.460 0.228 0.000 1.087 15 W HN -0.065 nan 8.180 nan 0.000 0.703 16 R N 0.662 121.106 120.500 -0.094 0.000 3.205 16 R HA -0.148 4.192 4.340 -0.000 0.000 0.249 16 R C 0.410 176.558 176.300 -0.254 0.000 0.937 16 R CA 0.726 56.739 56.100 -0.144 0.000 0.641 16 R CB -2.026 28.273 30.300 -0.003 0.000 1.114 16 R HN 0.280 nan 8.270 nan 0.000 0.451 17 A N 0.900 123.301 122.820 -0.698 0.000 2.287 17 A HA 0.596 4.916 4.320 -0.000 0.000 0.273 17 A C 0.760 178.141 177.584 -0.338 0.000 1.091 17 A CA -0.503 51.079 52.037 -0.759 0.000 0.817 17 A CB 0.489 18.507 19.000 -1.636 0.000 1.069 17 A HN 0.330 nan 8.150 nan 0.000 0.492 18 L N 0.597 121.719 121.223 -0.168 0.000 2.439 18 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 18 L C 1.061 177.878 176.870 -0.089 0.000 1.153 18 L CA -0.357 54.434 54.840 -0.081 0.000 0.808 18 L CB 0.691 42.745 42.059 -0.008 0.000 1.126 18 L HN 0.794 nan 8.230 nan 0.000 0.460 19 A N 1.636 124.419 122.820 -0.061 0.000 2.511 19 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 19 A C 0.289 177.862 177.584 -0.018 0.000 1.069 19 A CA -0.028 51.980 52.037 -0.049 0.000 0.763 19 A CB 0.367 19.346 19.000 -0.035 0.000 1.001 19 A HN 0.641 nan 8.150 nan 0.000 0.498 20 S N 0.525 116.217 115.700 -0.015 0.000 2.580 20 S HA 0.245 4.714 4.470 -0.000 0.000 0.274 20 S C 0.609 175.217 174.600 0.013 0.000 1.329 20 S CA -0.387 57.820 58.200 0.012 0.000 1.036 20 S CB 0.352 63.558 63.200 0.010 0.000 0.919 20 S HN 0.648 nan 8.310 nan 0.000 0.515 21 E N 1.760 121.975 120.200 0.025 0.000 2.526 21 E HA 0.130 4.480 4.350 -0.000 0.000 0.208 21 E C -0.012 176.599 176.600 0.019 0.000 0.997 21 E CA -0.052 56.360 56.400 0.021 0.000 0.961 21 E CB 0.202 29.919 29.700 0.028 0.000 1.030 21 E HN 0.590 nan 8.360 nan 0.000 0.483 22 c N 1.321 119.932 118.600 0.019 0.000 2.676 22 c HA 0.263 4.832 4.570 -0.000 0.000 0.416 22 c C 1.684 175.778 174.090 0.005 0.000 1.299 22 c CA -0.279 56.056 56.329 0.009 0.000 2.048 22 c CB 0.307 42.819 42.510 0.004 0.000 2.713 22 c HN 0.339 nan 8.230 nan 0.000 0.624 23 R N 0.019 120.521 120.500 0.002 0.000 2.582 23 R HA 0.139 4.478 4.340 -0.000 0.000 0.285 23 R C 0.099 176.402 176.300 0.005 0.000 0.940 23 R CA -0.245 55.858 56.100 0.005 0.000 1.072 23 R CB 0.250 30.553 30.300 0.005 0.000 1.527 23 R HN 0.743 nan 8.270 nan 0.000 0.538 24 E N 2.072 122.271 120.200 -0.001 0.000 2.384 24 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 24 E C -0.295 176.311 176.600 0.010 0.000 1.012 24 E CA 0.083 56.483 56.400 0.000 0.000 0.901 24 E CB 0.678 30.371 29.700 -0.012 0.000 0.967 24 E HN -0.157 nan 8.360 nan 0.000 0.435 25 R N 3.171 123.681 120.500 0.018 0.000 2.540 25 R HA 0.403 4.743 4.340 -0.000 0.000 0.287 25 R C -0.429 175.896 176.300 0.042 0.000 0.980 25 R CA -0.761 55.358 56.100 0.032 0.000 0.966 25 R CB 0.816 31.135 30.300 0.032 0.000 1.106 25 R HN 0.552 nan 8.270 nan 0.000 0.480 26 L N 1.579 122.840 121.223 0.063 0.000 2.272 26 L HA 0.191 4.530 4.340 -0.000 0.000 0.289 26 L C 0.706 177.624 176.870 0.080 0.000 1.032 26 L CA -0.433 54.456 54.840 0.082 0.000 0.810 26 L CB 1.762 43.891 42.059 0.118 0.000 1.205 26 L HN 0.596 nan 8.230 nan 0.000 0.422 27 T N 4.658 119.253 114.554 0.068 0.000 2.799 27 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 27 T C 0.400 175.139 174.700 0.065 0.000 0.947 27 T CA -0.321 61.812 62.100 0.057 0.000 1.141 27 T CB 0.154 69.047 68.868 0.042 0.000 0.891 27 T HN 0.515 nan 8.240 nan 0.000 0.533 28 R N 4.951 125.484 120.500 0.055 0.000 2.490 28 R HA 0.479 4.819 4.340 -0.000 0.000 0.278 28 R C -1.781 174.537 176.300 0.029 0.000 1.069 28 R CA -1.479 54.649 56.100 0.047 0.000 1.080 28 R CB 0.308 30.626 30.300 0.030 0.000 1.030 28 R HN 0.628 nan 8.270 nan 0.000 0.491 29 P HA 0.194 nan 4.420 nan 0.000 0.284 29 P C -0.751 176.580 177.300 0.052 0.000 1.258 29 P CA -0.520 62.596 63.100 0.026 0.000 0.824 29 P CB 1.131 32.834 31.700 0.006 0.000 1.038 30 V N 3.097 123.060 119.914 0.083 0.000 2.607 30 V HA 0.224 4.343 4.120 -0.000 0.000 0.289 30 V C 1.992 178.139 176.094 0.089 0.000 1.053 30 V CA -0.159 62.214 62.300 0.121 0.000 0.996 30 V CB 1.168 33.111 31.823 0.201 0.000 0.995 30 V HN 0.674 nan 8.190 nan 0.000 0.476 31 R N 2.440 122.951 120.500 0.019 0.000 2.206 31 R HA 0.159 4.499 4.340 -0.000 0.000 0.198 31 R C -0.506 175.660 176.300 -0.223 0.000 0.986 31 R CA 0.355 56.343 56.100 -0.186 0.000 1.029 31 R CB 0.348 30.359 30.300 -0.482 0.000 0.966 31 R HN 0.682 nan 8.270 nan 0.000 0.487 32 Y N -0.568 119.913 120.300 0.301 0.000 2.446 32 Y HA 0.476 5.026 4.550 -0.001 0.000 0.345 32 Y C -0.633 175.456 175.900 0.314 0.000 0.984 32 Y CA -1.164 57.140 58.100 0.341 0.000 1.058 32 Y CB 2.354 41.072 38.460 0.430 0.000 1.220 32 Y HN -0.366 nan 8.280 nan 0.000 0.455 33 V N 3.911 124.106 119.914 0.469 0.000 2.407 33 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 33 V C -0.770 175.501 176.094 0.295 0.000 1.018 33 V CA -0.870 61.634 62.300 0.340 0.000 0.842 33 V CB 1.511 33.509 31.823 0.292 0.000 0.996 33 V HN 0.564 nan 8.190 nan 0.000 0.426 34 V N 6.036 126.092 119.914 0.238 0.000 2.370 34 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 34 V C 0.065 176.237 176.094 0.129 0.000 1.029 34 V CA -0.586 61.815 62.300 0.168 0.000 0.870 34 V CB 1.656 33.595 31.823 0.194 0.000 0.984 34 V HN 0.571 nan 8.190 nan 0.000 0.451 35 V N 4.974 124.975 119.914 0.145 0.000 2.481 35 V HA 0.784 4.903 4.120 -0.000 0.000 0.286 35 V C 0.291 176.451 176.094 0.110 0.000 1.042 35 V CA 0.049 62.437 62.300 0.147 0.000 0.928 35 V CB 1.734 33.649 31.823 0.154 0.000 0.986 35 V HN 1.122 nan 8.190 nan 0.000 0.462 36 S N 2.787 118.547 115.700 0.100 0.000 2.656 36 S HA 0.645 5.115 4.470 -0.000 0.000 0.273 36 S C -1.057 173.629 174.600 0.144 0.000 1.168 36 S CA -0.955 57.282 58.200 0.062 0.000 0.817 36 S CB 2.038 65.195 63.200 -0.072 0.000 1.146 36 S HN 0.982 nan 8.310 nan 0.000 0.475 37 H N -1.637 117.537 119.070 0.174 0.000 2.731 37 H HA 0.582 5.138 4.556 -0.000 0.000 0.368 37 H C 0.588 175.993 175.328 0.130 0.000 1.168 37 H CA -0.313 55.851 56.048 0.194 0.000 1.181 37 H CB 1.656 31.601 29.762 0.305 0.000 1.743 37 H HN 0.805 nan 8.280 nan 0.000 0.547 38 T N -1.718 113.023 114.554 0.312 0.000 3.088 38 T HA 0.171 4.521 4.350 -0.000 0.000 0.259 38 T C 1.399 176.270 174.700 0.284 0.000 1.122 38 T CA 0.388 62.635 62.100 0.245 0.000 1.095 38 T CB -0.416 68.511 68.868 0.098 0.000 0.930 38 T HN 1.073 nan 8.240 nan 0.000 0.508 39 A N 0.042 123.064 122.820 0.337 0.000 2.826 39 A HA 0.059 4.379 4.320 -0.000 0.000 0.274 39 A C 0.914 178.491 177.584 -0.011 0.000 1.443 39 A CA 1.046 53.152 52.037 0.115 0.000 0.833 39 A CB -2.094 17.074 19.000 0.279 0.000 1.023 39 A HN 1.206 nan 8.150 nan 0.000 0.600 40 G N -1.355 107.423 108.800 -0.036 0.000 2.971 40 G HA2 0.634 4.594 3.960 -0.000 0.000 0.235 40 G HA3 0.634 4.594 3.960 -0.000 0.000 0.235 40 G C 0.057 174.902 174.900 -0.092 0.000 1.351 40 G CA 0.275 45.333 45.100 -0.069 0.000 1.039 40 G HN 0.871 nan 8.290 nan 0.000 0.563 41 S N 0.493 116.135 115.700 -0.097 0.000 2.580 41 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 41 S C 0.108 174.651 174.600 -0.095 0.000 1.329 41 S CA -0.575 57.555 58.200 -0.117 0.000 1.036 41 S CB 0.429 63.537 63.200 -0.154 0.000 0.919 41 S HN 0.684 nan 8.310 nan 0.000 0.515 42 H N -0.686 118.310 119.070 -0.123 0.000 2.499 42 H HA 0.695 5.251 4.556 -0.000 0.000 0.352 42 H C -0.231 175.059 175.328 -0.063 0.000 1.237 42 H CA -1.122 54.875 56.048 -0.086 0.000 1.343 42 H CB 0.272 29.987 29.762 -0.079 0.000 1.578 42 H HN 0.757 nan 8.280 nan 0.000 0.577 43 c N 0.597 119.204 118.600 0.012 0.000 2.880 43 c HA 0.349 4.919 4.570 -0.000 0.000 0.320 43 c C -0.133 173.986 174.090 0.049 0.000 1.176 43 c CA -0.661 55.641 56.329 -0.045 0.000 1.390 43 c CB 1.280 43.737 42.510 -0.089 0.000 1.846 43 c HN 0.962 nan 8.230 nan 0.000 0.478 44 D N -0.038 120.390 120.400 0.046 0.000 2.535 44 D HA 0.279 4.919 4.640 -0.000 0.000 0.229 44 D C 0.294 176.628 176.300 0.057 0.000 1.238 44 D CA 0.197 54.241 54.000 0.074 0.000 0.824 44 D CB 0.294 41.150 40.800 0.093 0.000 1.045 44 D HN 0.944 nan 8.370 nan 0.000 0.500 45 T N -3.797 110.784 114.554 0.044 0.000 2.912 45 T HA 0.471 4.820 4.350 -0.000 0.000 0.299 45 T C -2.351 172.393 174.700 0.074 0.000 1.052 45 T CA -2.057 60.074 62.100 0.051 0.000 0.996 45 T CB 2.555 71.444 68.868 0.035 0.000 1.070 45 T HN -0.416 nan 8.240 nan 0.000 0.465 46 P HA -0.101 nan 4.420 nan 0.000 0.218 46 P C 1.491 178.876 177.300 0.142 0.000 1.146 46 P CA 1.599 64.790 63.100 0.153 0.000 0.820 46 P CB -0.067 31.698 31.700 0.108 0.000 0.778 47 A N -0.188 122.683 122.820 0.086 0.000 1.840 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 47 A C 2.397 180.007 177.584 0.045 0.000 1.198 47 A CA 2.163 54.241 52.037 0.068 0.000 0.608 47 A CB -1.525 17.503 19.000 0.046 0.000 0.839 47 A HN 0.310 nan 8.150 nan 0.000 0.443 48 S N -0.595 115.114 115.700 0.015 0.000 2.368 48 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 48 S C 1.902 176.463 174.600 -0.066 0.000 1.030 48 S CA 1.499 59.684 58.200 -0.025 0.000 0.999 48 S CB -1.344 61.832 63.200 -0.039 0.000 0.844 48 S HN 0.545 nan 8.310 nan 0.000 0.459 49 c N 2.001 120.552 118.600 -0.081 0.000 2.432 49 c HA 0.294 4.864 4.570 -0.000 0.000 0.280 49 c C 3.221 177.093 174.090 -0.364 0.000 1.353 49 c CA 0.323 56.492 56.329 -0.267 0.000 1.766 49 c CB -1.776 40.553 42.510 -0.302 0.000 1.924 49 c HN 0.759 nan 8.230 nan 0.000 0.509 50 A N -0.348 122.449 122.820 -0.037 0.000 1.930 50 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 50 A C 2.150 179.772 177.584 0.063 0.000 1.175 50 A CA 1.592 53.711 52.037 0.136 0.000 0.627 50 A CB -0.611 18.553 19.000 0.272 0.000 0.815 50 A HN 0.703 nan 8.150 nan 0.000 0.443 51 Q N -1.160 118.650 119.800 0.016 0.000 2.016 51 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 51 Q C 2.254 178.226 176.000 -0.047 0.000 0.978 51 Q CA 1.491 57.303 55.803 0.015 0.000 0.833 51 Q CB -0.185 28.552 28.738 -0.001 0.000 0.895 51 Q HN 0.534 nan 8.270 nan 0.000 0.427 52 Q N 0.019 119.741 119.800 -0.130 0.000 2.173 52 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 52 Q C 1.904 177.765 176.000 -0.232 0.000 0.989 52 Q CA 1.672 57.368 55.803 -0.177 0.000 0.872 52 Q CB -0.592 28.012 28.738 -0.225 0.000 0.909 52 Q HN 0.500 nan 8.270 nan 0.000 0.420 53 A N 1.166 123.765 122.820 -0.368 0.000 1.851 53 A HA -0.281 4.038 4.320 -0.000 0.000 0.216 53 A C 2.060 179.487 177.584 -0.261 0.000 1.195 53 A CA 2.063 53.741 52.037 -0.598 0.000 0.622 53 A CB -0.699 17.632 19.000 -1.115 0.000 0.831 53 A HN 0.571 nan 8.150 nan 0.000 0.444 54 Q N -0.160 119.701 119.800 0.102 0.000 2.124 54 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 54 Q C 1.825 177.903 176.000 0.130 0.000 0.977 54 Q CA 1.503 57.483 55.803 0.295 0.000 0.850 54 Q CB -0.525 28.387 28.738 0.291 0.000 0.901 54 Q HN 0.807 nan 8.270 nan 0.000 0.429 55 N N 0.544 119.270 118.700 0.043 0.000 2.104 55 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 55 N C 1.855 177.377 175.510 0.021 0.000 1.024 55 N CA 1.336 54.400 53.050 0.024 0.000 0.853 55 N CB -0.049 38.423 38.487 -0.025 0.000 1.008 55 N HN 0.013 nan 8.380 nan 0.000 0.424 56 V N 1.273 121.161 119.914 -0.043 0.000 2.307 56 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 56 V C 2.475 178.467 176.094 -0.170 0.000 1.045 56 V CA 1.614 63.844 62.300 -0.117 0.000 1.024 56 V CB -0.657 31.085 31.823 -0.135 0.000 0.651 56 V HN 0.373 nan 8.190 nan 0.000 0.449 57 Q N 0.748 120.543 119.800 -0.007 0.000 2.050 57 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 57 Q C 2.445 178.522 176.000 0.129 0.000 0.980 57 Q CA 2.444 58.319 55.803 0.121 0.000 0.840 57 Q CB -0.219 28.733 28.738 0.355 0.000 0.898 57 Q HN 0.764 nan 8.270 nan 0.000 0.424 58 S N -0.467 115.311 115.700 0.130 0.000 2.383 58 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 58 S C 1.875 176.529 174.600 0.092 0.000 1.030 58 S CA 1.169 59.431 58.200 0.103 0.000 1.002 58 S CB -0.871 62.388 63.200 0.097 0.000 0.829 58 S HN 0.614 nan 8.310 nan 0.000 0.467 59 Y N 2.239 122.532 120.300 -0.012 0.000 2.242 59 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 59 Y C 2.269 178.181 175.900 0.020 0.000 1.137 59 Y CA 1.682 59.774 58.100 -0.012 0.000 1.181 59 Y CB -0.644 37.805 38.460 -0.018 0.000 0.989 59 Y HN 0.480 nan 8.280 nan 0.000 0.527 60 H N -2.273 116.720 119.070 -0.128 0.000 2.436 60 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 60 H C 2.089 177.269 175.328 -0.247 0.000 1.048 60 H CA 0.994 56.866 56.048 -0.293 0.000 1.353 60 H CB 0.332 30.145 29.762 0.085 0.000 1.414 60 H HN 0.223 nan 8.280 nan 0.000 0.536 61 V N 0.616 120.558 119.914 0.048 0.000 2.326 61 V HA -0.118 4.002 4.120 -0.000 0.000 0.238 61 V C 2.361 178.423 176.094 -0.054 0.000 1.038 61 V CA 1.004 63.324 62.300 0.033 0.000 1.032 61 V CB -0.131 31.740 31.823 0.080 0.000 0.675 61 V HN 0.283 nan 8.190 nan 0.000 0.467 62 R N 0.910 121.379 120.500 -0.052 0.000 2.081 62 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 62 R C 1.903 178.122 176.300 -0.135 0.000 1.131 62 R CA 1.534 57.595 56.100 -0.065 0.000 0.960 62 R CB -0.763 29.524 30.300 -0.022 0.000 0.856 62 R HN 0.525 nan 8.270 nan 0.000 0.436 63 N N -0.050 118.494 118.700 -0.260 0.000 2.436 63 N HA 0.059 4.798 4.740 -0.000 0.000 0.178 63 N C 1.789 177.033 175.510 -0.442 0.000 1.026 63 N CA 0.566 53.404 53.050 -0.354 0.000 0.880 63 N CB 0.085 38.268 38.487 -0.505 0.000 1.061 63 N HN 0.134 nan 8.380 nan 0.000 0.434 64 L N -0.027 120.815 121.223 -0.635 0.000 2.567 64 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 64 L C 1.060 177.613 176.870 -0.529 0.000 1.119 64 L CA 0.200 54.587 54.840 -0.756 0.000 0.871 64 L CB -0.282 40.907 42.059 -1.450 0.000 1.036 64 L HN 0.187 nan 8.230 nan 0.000 0.459 65 G N -0.768 107.852 108.800 -0.299 0.000 2.180 65 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 65 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 65 G C 0.090 175.039 174.900 0.081 0.000 0.989 65 G CA -0.106 44.941 45.100 -0.089 0.000 0.692 65 G HN 0.179 nan 8.290 nan 0.000 0.526 66 W N -0.629 120.641 121.300 -0.051 0.000 2.034 66 W HA 0.414 5.074 4.660 0.000 0.000 0.357 66 W C 2.062 178.575 176.519 -0.010 0.000 1.326 66 W CA -0.650 56.670 57.345 -0.042 0.000 1.318 66 W CB -0.577 28.843 29.460 -0.068 0.000 1.193 66 W HN 0.524 nan 8.180 nan 0.000 0.620 67 c N -1.569 117.165 118.600 0.223 0.000 2.481 67 c HA 0.105 4.675 4.570 -0.000 0.000 0.275 67 c C 0.305 174.469 174.090 0.125 0.000 1.419 67 c CA 0.688 57.091 56.329 0.123 0.000 1.773 67 c CB -1.257 41.290 42.510 0.061 0.000 1.862 67 c HN 0.594 nan 8.230 nan 0.000 0.530 68 D N -1.878 118.631 120.400 0.182 0.000 2.808 68 D HA 0.193 4.833 4.640 -0.000 0.000 0.294 68 D C -0.955 175.516 176.300 0.284 0.000 1.278 68 D CA -0.354 53.756 54.000 0.184 0.000 0.756 68 D CB 1.196 42.065 40.800 0.114 0.000 1.271 68 D HN 0.122 nan 8.370 nan 0.000 0.425 69 V N 1.772 121.869 119.914 0.304 0.000 2.681 69 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 69 V C 1.672 177.976 176.094 0.350 0.000 1.077 69 V CA 1.609 64.147 62.300 0.396 0.000 1.224 69 V CB 0.714 32.727 31.823 0.316 0.000 0.879 69 V HN 0.724 nan 8.190 nan 0.000 0.494 70 G N 5.741 114.849 108.800 0.513 0.000 2.450 70 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 70 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 70 G C 0.377 175.144 174.900 -0.222 0.000 1.130 70 G CA 0.814 45.874 45.100 -0.066 0.000 0.760 70 G HN 0.765 nan 8.290 nan 0.000 0.557 71 Y N -0.389 120.016 120.300 0.175 0.000 2.316 71 Y HA 0.318 4.868 4.550 -0.000 0.000 0.324 71 Y C 1.412 177.243 175.900 -0.115 0.000 1.267 71 Y CA -0.594 57.501 58.100 -0.009 0.000 1.311 71 Y CB 0.859 39.315 38.460 -0.006 0.000 1.267 71 Y HN -0.080 nan 8.280 nan 0.000 0.516 72 N N 0.144 118.792 118.700 -0.088 0.000 2.290 72 N HA 0.088 4.828 4.740 -0.000 0.000 0.179 72 N C -1.107 173.945 175.510 -0.765 0.000 1.016 72 N CA 0.822 53.627 53.050 -0.408 0.000 0.871 72 N CB 0.205 38.444 38.487 -0.413 0.000 0.987 72 N HN 0.383 nan 8.380 nan 0.000 0.431 73 F N -0.431 119.444 119.950 -0.124 0.000 2.613 73 F HA 0.465 4.991 4.527 -0.001 0.000 0.310 73 F C -0.851 174.863 175.800 -0.144 0.000 1.085 73 F CA -1.109 56.795 58.000 -0.159 0.000 0.945 73 F CB 1.698 40.526 39.000 -0.288 0.000 1.298 73 F HN -0.313 nan 8.300 nan 0.000 0.455 74 L N 3.665 124.930 121.223 0.072 0.000 2.354 74 L HA 0.585 4.925 4.340 -0.000 0.000 0.269 74 L C -0.727 176.093 176.870 -0.084 0.000 1.005 74 L CA -0.775 54.011 54.840 -0.090 0.000 0.819 74 L CB 2.042 44.006 42.059 -0.158 0.000 1.311 74 L HN 0.421 nan 8.230 nan 0.000 0.423 75 I N 1.129 121.560 120.570 -0.232 0.000 2.474 75 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 75 I C 0.489 176.533 176.117 -0.121 0.000 1.005 75 I CA -0.337 60.805 61.300 -0.264 0.000 1.113 75 I CB 1.753 39.277 38.000 -0.793 0.000 1.289 75 I HN 0.584 nan 8.210 nan 0.000 0.436 76 G N 3.656 112.460 108.800 0.007 0.000 2.454 76 G HA2 0.468 4.428 3.960 -0.000 0.000 0.329 76 G HA3 0.468 4.428 3.960 -0.000 0.000 0.329 76 G C 0.234 175.194 174.900 0.099 0.000 1.177 76 G CA -0.323 44.791 45.100 0.024 0.000 0.951 76 G HN 0.666 nan 8.290 nan 0.000 0.485 77 E N 0.147 120.423 120.200 0.128 0.000 2.511 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 77 E C 0.836 177.503 176.600 0.112 0.000 1.066 77 E CA 0.502 56.990 56.400 0.147 0.000 0.871 77 E CB 0.357 30.165 29.700 0.181 0.000 0.863 77 E HN 0.654 nan 8.360 nan 0.000 0.520 78 D N -0.063 120.400 120.400 0.106 0.000 2.349 78 D HA -0.012 4.627 4.640 -0.000 0.000 0.224 78 D C 1.278 177.632 176.300 0.090 0.000 1.029 78 D CA 0.662 54.720 54.000 0.098 0.000 0.879 78 D CB 0.067 40.936 40.800 0.115 0.000 0.906 78 D HN 0.150 nan 8.370 nan 0.000 0.528 79 G N 0.161 109.016 108.800 0.091 0.000 2.137 79 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 79 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 79 G C -0.178 174.748 174.900 0.042 0.000 1.002 79 G CA 0.286 45.423 45.100 0.060 0.000 0.702 79 G HN 0.398 nan 8.290 nan 0.000 0.515 80 L N -0.638 120.636 121.223 0.085 0.000 2.341 80 L HA 0.764 5.104 4.340 -0.000 0.000 0.267 80 L C 0.207 177.091 176.870 0.024 0.000 1.009 80 L CA -1.509 53.336 54.840 0.008 0.000 0.819 80 L CB 2.281 44.297 42.059 -0.072 0.000 1.323 80 L HN -0.102 nan 8.230 nan 0.000 0.425 81 V N 1.453 121.303 119.914 -0.108 0.000 2.370 81 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 81 V C -0.873 175.147 176.094 -0.122 0.000 1.029 81 V CA -0.445 61.817 62.300 -0.064 0.000 0.870 81 V CB 1.003 32.737 31.823 -0.148 0.000 0.984 81 V HN 0.351 nan 8.190 nan 0.000 0.451 82 Y N 2.533 122.799 120.300 -0.056 0.000 2.320 82 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 82 Y C 0.696 176.651 175.900 0.091 0.000 1.055 82 Y CA -0.905 57.157 58.100 -0.065 0.000 1.143 82 Y CB 0.853 39.078 38.460 -0.392 0.000 1.193 82 Y HN 0.654 nan 8.280 nan 0.000 0.477 83 E N 2.485 122.887 120.200 0.337 0.000 2.299 83 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 83 E C 0.257 177.023 176.600 0.277 0.000 1.043 83 E CA 0.017 56.591 56.400 0.290 0.000 0.895 83 E CB 0.486 30.343 29.700 0.261 0.000 1.011 83 E HN 0.942 nan 8.360 nan 0.000 0.432 84 G N 4.235 113.004 108.800 -0.052 0.000 3.226 84 G HA2 0.005 3.965 3.960 -0.000 0.000 0.190 84 G HA3 0.005 3.965 3.960 -0.000 0.000 0.190 84 G C 0.736 175.589 174.900 -0.077 0.000 1.988 84 G CA -0.373 44.749 45.100 0.036 0.000 0.859 84 G HN 0.578 nan 8.290 nan 0.000 0.631 85 R N 0.506 120.902 120.500 -0.174 0.000 2.299 85 R HA 0.253 4.593 4.340 -0.000 0.000 0.197 85 R C 1.360 177.494 176.300 -0.277 0.000 0.971 85 R CA 0.547 56.557 56.100 -0.151 0.000 1.030 85 R CB -0.251 29.993 30.300 -0.095 0.000 0.932 85 R HN 0.740 nan 8.270 nan 0.000 0.477 86 G N 0.515 108.934 108.800 -0.636 0.000 2.642 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.231 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.231 86 G C 0.084 174.650 174.900 -0.557 0.000 1.338 86 G CA -0.006 44.621 45.100 -0.787 0.000 0.883 86 G HN 0.407 nan 8.290 nan 0.000 0.570 87 W N 0.072 121.365 121.300 -0.011 0.000 2.523 87 W HA 0.136 4.796 4.660 -0.000 0.000 0.278 87 W C 2.567 179.117 176.519 0.052 0.000 1.236 87 W CA 0.691 58.099 57.345 0.105 0.000 1.306 87 W CB -0.064 29.497 29.460 0.168 0.000 1.101 87 W HN 0.450 nan 8.180 nan 0.000 0.577 88 N N 0.132 118.975 118.700 0.239 0.000 2.415 88 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 88 N C 0.363 175.925 175.510 0.087 0.000 1.042 88 N CA 0.824 53.964 53.050 0.150 0.000 0.902 88 N CB 0.207 38.765 38.487 0.120 0.000 0.986 88 N HN -0.022 nan 8.380 nan 0.000 0.447 89 I N 1.593 122.192 120.570 0.048 0.000 2.392 89 I HA 0.160 4.330 4.170 -0.000 0.000 0.295 89 I C 0.735 176.865 176.117 0.022 0.000 0.985 89 I CA -1.077 60.236 61.300 0.022 0.000 1.221 89 I CB 1.402 39.400 38.000 -0.004 0.000 1.366 89 I HN -0.105 nan 8.210 nan 0.000 0.467 90 K N 3.919 124.334 120.400 0.025 0.000 2.401 90 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 90 K C 0.126 176.725 176.600 -0.002 0.000 1.018 90 K CA -0.052 56.252 56.287 0.029 0.000 0.981 90 K CB 0.712 33.219 32.500 0.011 0.000 0.933 90 K HN 0.891 nan 8.250 nan 0.000 0.477 91 G N 1.321 110.141 108.800 0.034 0.000 2.644 91 G HA2 0.634 4.594 3.960 -0.000 0.000 0.307 91 G HA3 0.634 4.594 3.960 -0.000 0.000 0.307 91 G C -1.448 173.392 174.900 -0.101 0.000 1.250 91 G CA -0.929 44.168 45.100 -0.006 0.000 0.996 91 G HN 0.717 nan 8.290 nan 0.000 0.489 92 A N 0.491 123.126 122.820 -0.309 0.000 2.322 92 A HA 0.631 4.951 4.320 -0.000 0.000 0.327 92 A C 0.304 177.603 177.584 -0.476 0.000 1.394 92 A CA -0.480 51.203 52.037 -0.590 0.000 0.921 92 A CB -0.129 18.117 19.000 -1.256 0.000 1.153 92 A HN 1.076 nan 8.150 nan 0.000 0.523 93 H N 0.065 118.963 119.070 -0.287 0.000 3.935 93 H HA 0.399 4.955 4.556 -0.000 0.000 0.261 93 H C 0.119 175.414 175.328 -0.055 0.000 1.102 93 H CA 0.704 56.640 56.048 -0.187 0.000 1.176 93 H CB 0.417 30.111 29.762 -0.113 0.000 1.434 93 H HN 0.833 nan 8.280 nan 0.000 0.778 94 A N 1.085 123.642 122.820 -0.437 0.000 2.709 94 A HA 0.589 4.908 4.320 -0.000 0.000 0.241 94 A C 0.781 178.366 177.584 0.002 0.000 0.879 94 A CA 0.284 52.262 52.037 -0.097 0.000 1.120 94 A CB -0.160 18.780 19.000 -0.099 0.000 1.226 94 A HN 1.018 nan 8.150 nan 0.000 0.468 95 G N 0.738 109.519 108.800 -0.032 0.000 2.705 95 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 95 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 95 G C -1.319 173.577 174.900 -0.008 0.000 1.285 95 G CA -0.217 44.895 45.100 0.020 0.000 0.800 95 G HN 0.227 nan 8.290 nan 0.000 0.611 96 P HA -0.164 nan 4.420 nan 0.000 0.218 96 P C 1.845 179.114 177.300 -0.053 0.000 1.148 96 P CA 2.532 65.605 63.100 -0.046 0.000 0.822 96 P CB -0.024 31.652 31.700 -0.040 0.000 0.784 97 T N -3.678 110.847 114.554 -0.047 0.000 2.951 97 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 97 T C 1.343 175.860 174.700 -0.305 0.000 1.073 97 T CA 0.828 62.822 62.100 -0.176 0.000 1.134 97 T CB -0.684 68.064 68.868 -0.200 0.000 0.884 97 T HN 0.104 nan 8.240 nan 0.000 0.479 98 W N 0.571 121.818 121.300 -0.087 0.000 2.915 98 W HA 0.440 5.100 4.660 0.001 0.000 0.276 98 W C 2.174 178.631 176.519 -0.103 0.000 1.215 98 W CA -0.618 56.672 57.345 -0.092 0.000 1.514 98 W CB 0.121 29.523 29.460 -0.097 0.000 1.017 98 W HN 0.112 nan 8.180 nan 0.000 0.598 99 N N 0.927 119.634 118.700 0.013 0.000 2.149 99 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 99 N C -1.173 174.362 175.510 0.042 0.000 1.019 99 N CA 1.421 54.419 53.050 -0.086 0.000 0.857 99 N CB -1.782 36.602 38.487 -0.171 0.000 0.997 99 N HN 0.127 nan 8.380 nan 0.000 0.426 100 P HA 0.031 nan 4.420 nan 0.000 0.229 100 P C 0.995 178.358 177.300 0.105 0.000 1.160 100 P CA 0.811 63.940 63.100 0.048 0.000 0.777 100 P CB -0.011 31.690 31.700 0.002 0.000 0.814 101 I N -4.663 116.003 120.570 0.159 0.000 3.856 101 I HA 0.410 4.580 4.170 -0.000 0.000 0.330 101 I C -0.154 176.221 176.117 0.431 0.000 1.546 101 I CA -0.519 60.934 61.300 0.254 0.000 1.132 101 I CB 0.193 38.329 38.000 0.227 0.000 1.157 101 I HN -0.183 nan 8.210 nan 0.000 0.440 102 S N 0.262 116.201 115.700 0.398 0.000 2.588 102 S HA 0.683 5.152 4.470 -0.000 0.000 0.269 102 S C -1.218 173.619 174.600 0.396 0.000 1.157 102 S CA -0.688 57.792 58.200 0.467 0.000 0.824 102 S CB 2.367 65.915 63.200 0.580 0.000 1.126 102 S HN 0.120 nan 8.310 nan 0.000 0.464 103 I N 1.423 122.190 120.570 0.328 0.000 2.392 103 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 103 I C 0.597 176.733 176.117 0.032 0.000 0.985 103 I CA 0.050 61.471 61.300 0.201 0.000 1.221 103 I CB 1.526 39.684 38.000 0.264 0.000 1.366 103 I HN 0.980 nan 8.210 nan 0.000 0.467 104 G N 7.842 116.435 108.800 -0.346 0.000 2.533 104 G HA2 0.612 4.572 3.960 -0.000 0.000 0.310 104 G HA3 0.612 4.572 3.960 -0.000 0.000 0.310 104 G C -0.702 174.077 174.900 -0.202 0.000 1.266 104 G CA -0.439 44.270 45.100 -0.651 0.000 0.967 104 G HN 0.650 nan 8.290 nan 0.000 0.493 105 I N 0.209 120.744 120.570 -0.059 0.000 2.377 105 I HA 0.796 4.966 4.170 -0.000 0.000 0.293 105 I C -0.437 175.618 176.117 -0.104 0.000 0.987 105 I CA -0.808 60.469 61.300 -0.038 0.000 1.185 105 I CB 2.408 40.396 38.000 -0.020 0.000 1.341 105 I HN 0.309 nan 8.210 nan 0.000 0.455 106 S N 5.679 121.211 115.700 -0.279 0.000 2.561 106 S HA 0.612 5.082 4.470 -0.000 0.000 0.303 106 S C -0.818 173.649 174.600 -0.222 0.000 1.110 106 S CA -0.484 57.491 58.200 -0.374 0.000 1.034 106 S CB 0.637 63.067 63.200 -1.283 0.000 1.010 106 S HN 0.448 nan 8.310 nan 0.000 0.482 107 F N 4.049 123.940 119.950 -0.097 0.000 2.456 107 F HA 0.349 4.876 4.527 -0.000 0.000 0.358 107 F C 0.976 176.840 175.800 0.106 0.000 1.095 107 F CA -0.281 57.720 58.000 0.001 0.000 1.216 107 F CB 0.636 39.598 39.000 -0.063 0.000 1.125 107 F HN 0.406 nan 8.300 nan 0.000 0.549 108 M N 3.842 123.564 119.600 0.203 0.000 2.193 108 M HA 0.477 4.957 4.480 -0.000 0.000 0.342 108 M C 0.479 176.889 176.300 0.184 0.000 1.413 108 M CA 0.191 55.556 55.300 0.109 0.000 1.191 108 M CB -0.114 32.451 32.600 -0.060 0.000 1.633 108 M HN 0.823 nan 8.290 nan 0.000 0.458 109 G N 2.569 111.408 108.800 0.066 0.000 2.369 109 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.293 109 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.293 109 G C -2.040 172.540 174.900 -0.534 0.000 1.301 109 G CA -1.036 43.917 45.100 -0.246 0.000 0.913 109 G HN 0.622 nan 8.290 nan 0.000 0.540 110 N N -0.497 117.744 118.700 -0.764 0.000 2.558 110 N HA 0.542 5.282 4.740 -0.000 0.000 0.242 110 N C -0.722 174.255 175.510 -0.889 0.000 0.979 110 N CA -0.694 51.858 53.050 -0.829 0.000 0.931 110 N CB 0.436 38.654 38.487 -0.448 0.000 1.122 110 N HN 0.470 nan 8.380 nan 0.000 0.508 111 Y N 2.892 122.903 120.300 -0.481 0.000 2.882 111 Y HA 0.192 4.742 4.550 -0.000 0.000 0.361 111 Y C 1.339 177.156 175.900 -0.138 0.000 1.058 111 Y CA -0.506 57.455 58.100 -0.232 0.000 1.575 111 Y CB 0.177 38.536 38.460 -0.169 0.000 1.383 111 Y HN 0.560 nan 8.280 nan 0.000 0.515 112 M N 1.361 120.902 119.600 -0.099 0.000 2.193 112 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 112 M C 0.045 176.335 176.300 -0.016 0.000 1.071 112 M CA 1.753 57.045 55.300 -0.013 0.000 1.140 112 M CB -0.065 32.518 32.600 -0.028 0.000 1.369 112 M HN 0.365 nan 8.290 nan 0.000 0.423 113 N N -0.413 118.257 118.700 -0.050 0.000 2.646 113 N HA 0.372 5.112 4.740 -0.000 0.000 0.303 113 N C -0.825 174.654 175.510 -0.050 0.000 1.921 113 N CA -0.377 52.650 53.050 -0.038 0.000 0.872 113 N CB 0.599 39.063 38.487 -0.038 0.000 1.327 113 N HN 0.142 nan 8.380 nan 0.000 0.492 114 R N 0.043 120.523 120.500 -0.033 0.000 2.663 114 R HA 0.577 4.916 4.340 -0.000 0.000 0.267 114 R C -1.734 174.621 176.300 0.091 0.000 1.038 114 R CA -0.860 55.224 56.100 -0.027 0.000 0.886 114 R CB 1.975 32.190 30.300 -0.141 0.000 1.249 114 R HN 0.086 nan 8.270 nan 0.000 0.463 115 V N 0.127 120.088 119.914 0.078 0.000 2.769 115 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 115 V C -2.643 173.481 176.094 0.050 0.000 1.061 115 V CA -2.426 59.903 62.300 0.049 0.000 0.931 115 V CB 1.576 33.386 31.823 -0.022 0.000 1.010 115 V HN 0.625 nan 8.190 nan 0.000 0.433 116 P HA 0.431 nan 4.420 nan 0.000 0.274 116 P C -2.745 174.545 177.300 -0.017 0.000 1.231 116 P CA -1.188 61.820 63.100 -0.153 0.000 0.790 116 P CB -0.133 31.296 31.700 -0.451 0.000 0.951 117 P HA 0.139 nan 4.420 nan 0.000 0.275 117 P C -1.924 175.409 177.300 0.055 0.000 1.228 117 P CA -1.277 61.852 63.100 0.050 0.000 0.786 117 P CB -0.406 31.334 31.700 0.067 0.000 0.927 118 P HA -0.244 nan 4.420 nan 0.000 0.218 118 P C 1.335 178.669 177.300 0.057 0.000 1.154 118 P CA 1.852 64.980 63.100 0.047 0.000 0.872 118 P CB -0.141 31.578 31.700 0.032 0.000 0.790 119 R N -0.711 119.821 120.500 0.053 0.000 2.115 119 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 119 R C 2.159 178.501 176.300 0.070 0.000 1.111 119 R CA 1.441 57.571 56.100 0.049 0.000 0.976 119 R CB -1.447 28.878 30.300 0.043 0.000 0.870 119 R HN 0.052 nan 8.270 nan 0.000 0.445 120 A N 2.309 125.194 122.820 0.108 0.000 1.858 120 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 120 A C 2.325 180.053 177.584 0.239 0.000 1.190 120 A CA 1.277 53.413 52.037 0.165 0.000 0.617 120 A CB -0.608 18.534 19.000 0.236 0.000 0.827 120 A HN 0.276 nan 8.150 nan 0.000 0.443 121 L N -1.186 120.201 121.223 0.273 0.000 2.083 121 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 121 L C 2.899 179.858 176.870 0.149 0.000 1.083 121 L CA 1.391 56.432 54.840 0.335 0.000 0.752 121 L CB -0.506 41.713 42.059 0.267 0.000 0.899 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 R N -0.058 120.479 120.500 0.063 0.000 2.070 122 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 122 R C 2.478 178.750 176.300 -0.045 0.000 1.137 122 R CA 1.431 57.521 56.100 -0.017 0.000 0.945 122 R CB -0.554 29.739 30.300 -0.011 0.000 0.845 122 R HN 0.355 nan 8.270 nan 0.000 0.430 123 A N 1.236 124.040 122.820 -0.027 0.000 1.917 123 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 123 A C 2.358 179.875 177.584 -0.112 0.000 1.182 123 A CA 2.049 54.046 52.037 -0.067 0.000 0.633 123 A CB -0.717 18.248 19.000 -0.058 0.000 0.819 123 A HN 0.465 nan 8.150 nan 0.000 0.448 124 A N -1.039 121.727 122.820 -0.091 0.000 1.858 124 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 124 A C 2.153 179.661 177.584 -0.127 0.000 1.190 124 A CA 1.721 53.700 52.037 -0.098 0.000 0.617 124 A CB -0.647 18.411 19.000 0.097 0.000 0.827 124 A HN 0.642 nan 8.150 nan 0.000 0.443 125 Q N -0.619 119.048 119.800 -0.220 0.000 2.084 125 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 125 Q C 2.203 178.065 176.000 -0.229 0.000 0.978 125 Q CA 1.492 57.071 55.803 -0.374 0.000 0.844 125 Q CB -0.307 28.121 28.738 -0.517 0.000 0.898 125 Q HN 0.841 nan 8.270 nan 0.000 0.426 126 N N 0.551 119.149 118.700 -0.170 0.000 2.043 126 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 126 N C 2.003 177.439 175.510 -0.123 0.000 1.037 126 N CA 0.999 53.972 53.050 -0.128 0.000 0.851 126 N CB -0.038 38.389 38.487 -0.101 0.000 1.027 126 N HN 0.144 nan 8.380 nan 0.000 0.422 127 L N 1.718 122.856 121.223 -0.143 0.000 2.021 127 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 127 L C 2.210 179.045 176.870 -0.059 0.000 1.074 127 L CA 1.527 56.276 54.840 -0.152 0.000 0.760 127 L CB -0.677 41.205 42.059 -0.295 0.000 0.889 127 L HN 0.278 nan 8.230 nan 0.000 0.433 128 L N -0.810 120.343 121.223 -0.116 0.000 2.046 128 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 128 L C 2.723 179.471 176.870 -0.204 0.000 1.077 128 L CA 1.189 55.919 54.840 -0.183 0.000 0.747 128 L CB -1.081 40.785 42.059 -0.321 0.000 0.896 128 L HN 0.424 nan 8.230 nan 0.000 0.432 129 A N -0.454 122.278 122.820 -0.146 0.000 1.908 129 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 129 A C 2.545 180.058 177.584 -0.118 0.000 1.181 129 A CA 1.932 53.906 52.037 -0.105 0.000 0.627 129 A CB -1.341 17.606 19.000 -0.089 0.000 0.818 129 A HN 0.639 nan 8.150 nan 0.000 0.445 130 c N -0.249 118.285 118.600 -0.110 0.000 2.413 130 c HA 0.005 4.575 4.570 -0.000 0.000 0.276 130 c C 2.888 176.812 174.090 -0.276 0.000 1.248 130 c CA 1.246 57.502 56.329 -0.122 0.000 1.742 130 c CB -1.724 40.764 42.510 -0.036 0.000 2.017 130 c HN 0.613 nan 8.230 nan 0.000 0.481 131 G N 0.504 109.083 108.800 -0.369 0.000 2.529 131 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 131 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 131 G C 1.717 176.310 174.900 -0.511 0.000 1.177 131 G CA 1.698 46.296 45.100 -0.837 0.000 0.773 131 G HN 0.511 nan 8.290 nan 0.000 0.573 132 V N 1.485 121.237 119.914 -0.271 0.000 2.407 132 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 132 V C 3.294 179.306 176.094 -0.137 0.000 1.055 132 V CA 1.906 64.127 62.300 -0.132 0.000 1.049 132 V CB -0.887 30.937 31.823 0.002 0.000 0.662 132 V HN 0.509 nan 8.190 nan 0.000 0.455 133 A N -0.145 122.584 122.820 -0.151 0.000 1.902 133 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 133 A C 2.185 179.678 177.584 -0.152 0.000 1.181 133 A CA 1.672 53.636 52.037 -0.122 0.000 0.623 133 A CB -0.495 18.442 19.000 -0.106 0.000 0.818 133 A HN 0.500 nan 8.150 nan 0.000 0.443 134 L N -1.556 119.522 121.223 -0.243 0.000 2.395 134 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 134 L C 1.764 178.493 176.870 -0.235 0.000 1.130 134 L CA 0.690 55.374 54.840 -0.259 0.000 0.826 134 L CB -0.337 41.473 42.059 -0.415 0.000 0.941 134 L HN 0.645 nan 8.230 nan 0.000 0.451 135 G N -0.692 107.966 108.800 -0.236 0.000 2.132 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.234 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.234 135 G C 0.890 175.683 174.900 -0.177 0.000 0.989 135 G CA 0.388 45.393 45.100 -0.160 0.000 0.676 135 G HN 0.424 nan 8.290 nan 0.000 0.522 136 A N -0.942 121.680 122.820 -0.329 0.000 2.072 136 A HA 0.653 4.973 4.320 -0.000 0.000 0.216 136 A C 1.108 178.623 177.584 -0.115 0.000 1.156 136 A CA 1.100 52.977 52.037 -0.268 0.000 0.701 136 A CB 0.132 18.758 19.000 -0.623 0.000 0.816 136 A HN 0.748 nan 8.150 nan 0.000 0.458 137 L N -0.020 121.108 121.223 -0.158 0.000 2.354 137 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 137 L C -0.320 176.565 176.870 0.025 0.000 1.005 137 L CA -1.118 53.706 54.840 -0.026 0.000 0.819 137 L CB 1.975 43.972 42.059 -0.103 0.000 1.311 137 L HN 0.257 nan 8.230 nan 0.000 0.423 138 R N 0.072 120.630 120.500 0.096 0.000 2.560 138 R HA 0.216 4.556 4.340 -0.000 0.000 0.270 138 R C 1.151 177.562 176.300 0.185 0.000 1.074 138 R CA -0.116 56.038 56.100 0.089 0.000 1.140 138 R CB 0.524 30.858 30.300 0.056 0.000 1.073 138 R HN 0.753 nan 8.270 nan 0.000 0.527 139 S N 0.913 116.692 115.700 0.132 0.000 2.400 139 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 139 S C 1.047 175.742 174.600 0.159 0.000 1.025 139 S CA 1.311 59.614 58.200 0.172 0.000 0.993 139 S CB -0.490 62.761 63.200 0.085 0.000 0.808 139 S HN 0.805 nan 8.310 nan 0.000 0.478 140 N N 1.564 120.300 118.700 0.060 0.000 2.346 140 N HA 0.078 4.818 4.740 -0.000 0.000 0.225 140 N C 0.065 175.557 175.510 -0.029 0.000 1.144 140 N CA -0.696 52.317 53.050 -0.063 0.000 0.837 140 N CB -1.368 37.075 38.487 -0.075 0.000 1.069 140 N HN 0.727 nan 8.380 nan 0.000 0.487 141 Y N 0.018 120.405 120.300 0.145 0.000 2.709 141 Y HA 0.196 4.745 4.550 -0.000 0.000 0.348 141 Y C -0.168 175.859 175.900 0.211 0.000 1.267 141 Y CA -0.751 57.429 58.100 0.134 0.000 1.486 141 Y CB 0.328 38.880 38.460 0.154 0.000 1.356 141 Y HN 0.054 nan 8.280 nan 0.000 0.639 142 E N 1.742 122.150 120.200 0.346 0.000 2.224 142 E HA 0.491 4.841 4.350 -0.000 0.000 0.265 142 E C -1.478 175.406 176.600 0.475 0.000 0.878 142 E CA -1.063 55.525 56.400 0.313 0.000 0.759 142 E CB 2.328 32.189 29.700 0.269 0.000 1.164 142 E HN 0.538 nan 8.360 nan 0.000 0.414 143 V N 3.595 123.778 119.914 0.448 0.000 2.432 143 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 143 V C 0.051 176.301 176.094 0.261 0.000 1.043 143 V CA -0.279 62.294 62.300 0.455 0.000 0.925 143 V CB 1.028 33.214 31.823 0.605 0.000 0.985 143 V HN 0.557 nan 8.190 nan 0.000 0.466 144 K N 2.447 122.969 120.400 0.203 0.000 2.328 144 K HA 0.710 5.030 4.320 -0.000 0.000 0.246 144 K C 0.200 176.907 176.600 0.177 0.000 0.955 144 K CA -0.519 55.800 56.287 0.054 0.000 0.817 144 K CB 2.057 34.478 32.500 -0.132 0.000 1.208 144 K HN 0.843 nan 8.250 nan 0.000 0.432 145 G N 0.344 109.319 108.800 0.291 0.000 2.476 145 G HA2 0.046 4.006 3.960 -0.000 0.000 0.269 145 G HA3 0.046 4.006 3.960 -0.000 0.000 0.269 145 G C 0.365 175.362 174.900 0.162 0.000 1.195 145 G CA -0.089 45.208 45.100 0.329 0.000 0.843 145 G HN 0.931 nan 8.290 nan 0.000 0.545 146 H N 1.218 120.299 119.070 0.018 0.000 2.352 146 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 146 H C 2.572 177.834 175.328 -0.110 0.000 1.097 146 H CA 1.598 57.618 56.048 -0.046 0.000 1.311 146 H CB 0.314 30.060 29.762 -0.026 0.000 1.377 146 H HN 0.608 nan 8.280 nan 0.000 0.504 147 R N 0.233 120.669 120.500 -0.107 0.000 2.328 147 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 147 R C 0.657 176.867 176.300 -0.150 0.000 1.056 147 R CA 1.443 57.404 56.100 -0.233 0.000 1.016 147 R CB 0.085 30.160 30.300 -0.375 0.000 0.872 147 R HN 0.332 nan 8.270 nan 0.000 0.471 148 D N 0.833 121.189 120.400 -0.074 0.000 2.333 148 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 148 D C 1.667 177.871 176.300 -0.161 0.000 0.984 148 D CA 0.985 54.950 54.000 -0.057 0.000 0.873 148 D CB 0.730 41.532 40.800 0.004 0.000 0.935 148 D HN 0.319 nan 8.370 nan 0.000 0.521 149 V N -1.694 118.069 119.914 -0.252 0.000 3.528 149 V HA 0.274 4.394 4.120 -0.000 0.000 0.294 149 V C 0.073 176.085 176.094 -0.138 0.000 1.404 149 V CA -0.178 61.894 62.300 -0.380 0.000 1.065 149 V CB -0.330 30.904 31.823 -0.982 0.000 0.904 149 V HN 0.132 nan 8.190 nan 0.000 0.435 150 Q N -1.221 118.504 119.800 -0.124 0.000 2.686 150 Q HA 0.415 4.754 4.340 -0.000 0.000 0.266 150 Q C -3.365 172.536 176.000 -0.165 0.000 0.965 150 Q CA -1.587 54.156 55.803 -0.099 0.000 0.894 150 Q CB 1.033 29.738 28.738 -0.054 0.000 1.583 150 Q HN 0.075 nan 8.270 nan 0.000 0.405 151 P HA 0.060 nan 4.420 nan 0.000 0.254 151 P C -1.001 176.204 177.300 -0.158 0.000 1.186 151 P CA 1.140 64.172 63.100 -0.113 0.000 0.868 151 P CB 0.219 31.882 31.700 -0.062 0.000 0.856 152 T N 2.377 116.808 114.554 -0.205 0.000 2.927 152 T HA 0.159 4.509 4.350 -0.000 0.000 0.350 152 T C 0.093 174.663 174.700 -0.217 0.000 1.746 152 T CA -0.536 61.430 62.100 -0.224 0.000 1.081 152 T CB 0.335 68.973 68.868 -0.383 0.000 1.551 152 T HN -0.161 nan 8.240 nan 0.000 0.489 153 L N 2.420 123.552 121.223 -0.151 0.000 2.418 153 L HA 0.360 4.699 4.340 -0.000 0.000 0.218 153 L C 1.698 178.477 176.870 -0.151 0.000 1.125 153 L CA 1.046 55.811 54.840 -0.126 0.000 0.835 153 L CB -0.588 41.450 42.059 -0.035 0.000 0.953 153 L HN 0.720 nan 8.230 nan 0.000 0.454 154 S N 1.282 116.846 115.700 -0.226 0.000 2.558 154 S HA 0.032 4.502 4.470 -0.000 0.000 0.287 154 S C -1.704 172.806 174.600 -0.149 0.000 1.321 154 S CA -0.713 57.288 58.200 -0.331 0.000 1.048 154 S CB 0.425 63.527 63.200 -0.163 0.000 0.844 154 S HN 0.116 nan 8.310 nan 0.000 0.512 155 P HA 0.247 nan 4.420 nan 0.000 0.249 155 P C 0.220 177.747 177.300 0.378 0.000 1.544 155 P CA 0.219 63.322 63.100 0.005 0.000 0.932 155 P CB -0.853 30.893 31.700 0.077 0.000 1.524 156 G N 1.235 110.192 108.800 0.262 0.000 3.039 156 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 156 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 156 G C 0.174 175.158 174.900 0.139 0.000 1.066 156 G CA -0.513 44.768 45.100 0.302 0.000 0.774 156 G HN 0.017 nan 8.290 nan 0.000 0.591 157 D N 1.001 121.448 120.400 0.079 0.000 2.192 157 D HA -0.186 4.454 4.640 -0.000 0.000 0.189 157 D C 2.566 178.908 176.300 0.069 0.000 1.007 157 D CA 1.922 55.962 54.000 0.066 0.000 0.859 157 D CB 0.027 40.846 40.800 0.032 0.000 0.936 157 D HN 0.674 nan 8.370 nan 0.000 0.447 158 R N -0.371 120.152 120.500 0.039 0.000 2.115 158 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 158 R C 2.272 178.534 176.300 -0.065 0.000 1.100 158 R CA 0.359 56.456 56.100 -0.005 0.000 0.980 158 R CB -0.358 29.942 30.300 0.000 0.000 0.875 158 R HN 0.206 nan 8.270 nan 0.000 0.445 159 L N -0.016 121.167 121.223 -0.066 0.000 2.131 159 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 159 L C 2.134 178.856 176.870 -0.246 0.000 1.087 159 L CA 1.400 56.092 54.840 -0.248 0.000 0.767 159 L CB -0.621 41.232 42.059 -0.343 0.000 0.917 159 L HN 0.021 nan 8.230 nan 0.000 0.441 160 Y N 0.820 120.979 120.300 -0.235 0.000 2.145 160 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 160 Y C 2.613 178.323 175.900 -0.316 0.000 1.145 160 Y CA 2.218 60.164 58.100 -0.257 0.000 1.148 160 Y CB -0.342 38.031 38.460 -0.145 0.000 0.981 160 Y HN 0.452 nan 8.280 nan 0.000 0.507 161 E N 0.064 120.142 120.200 -0.202 0.000 2.130 161 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 161 E C 2.104 178.489 176.600 -0.357 0.000 0.998 161 E CA 1.874 58.112 56.400 -0.271 0.000 0.806 161 E CB -0.350 29.285 29.700 -0.108 0.000 0.738 161 E HN 0.652 nan 8.360 nan 0.000 0.459 162 I N 1.182 121.542 120.570 -0.349 0.000 2.233 162 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 162 I C 2.563 178.330 176.117 -0.583 0.000 1.093 162 I CA 0.859 61.951 61.300 -0.347 0.000 1.380 162 I CB -0.299 37.531 38.000 -0.283 0.000 1.067 162 I HN 0.264 nan 8.210 nan 0.000 0.413 163 I N -1.254 118.776 120.570 -0.899 0.000 2.916 163 I HA -0.207 3.963 4.170 -0.000 0.000 0.267 163 I C 1.935 177.438 176.117 -1.024 0.000 1.263 163 I CA 1.216 61.672 61.300 -1.406 0.000 1.471 163 I CB -0.516 36.727 38.000 -1.262 0.000 1.089 163 I HN 0.310 nan 8.210 nan 0.000 0.468 164 Q N 1.378 120.566 119.800 -1.019 0.000 2.369 164 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 164 Q C 1.852 177.593 176.000 -0.431 0.000 0.963 164 Q CA 1.684 56.804 55.803 -1.138 0.000 0.894 164 Q CB 0.014 28.144 28.738 -1.014 0.000 0.965 164 Q HN 0.771 nan 8.270 nan 0.000 0.475 165 T N -3.101 111.302 114.554 -0.253 0.000 3.144 165 T HA 0.035 4.385 4.350 -0.000 0.000 0.249 165 T C -0.046 174.794 174.700 0.234 0.000 1.089 165 T CA -0.541 61.558 62.100 -0.002 0.000 0.989 165 T CB 0.001 68.876 68.868 0.013 0.000 0.992 165 T HN 0.051 nan 8.240 nan 0.000 0.540 166 W N 1.719 123.010 121.300 -0.016 0.000 2.202 166 W HA 0.570 5.230 4.660 -0.001 0.000 0.332 166 W C 1.825 178.423 176.519 0.131 0.000 1.263 166 W CA -1.737 55.650 57.345 0.070 0.000 1.223 166 W CB 1.024 30.551 29.460 0.111 0.000 1.128 166 W HN 0.093 nan 8.180 nan 0.000 0.573 167 S N 0.992 116.887 115.700 0.326 0.000 2.387 167 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 167 S C 1.146 175.934 174.600 0.313 0.000 1.035 167 S CA 1.527 59.891 58.200 0.273 0.000 1.014 167 S CB -0.352 63.003 63.200 0.259 0.000 0.836 167 S HN 0.488 nan 8.310 nan 0.000 0.466 168 H N -1.738 117.407 119.070 0.125 0.000 2.505 168 H HA 0.141 4.697 4.556 -0.000 0.000 0.286 168 H C -0.678 174.748 175.328 0.164 0.000 1.072 168 H CA -0.435 55.622 56.048 0.015 0.000 1.141 168 H CB 0.171 29.734 29.762 -0.331 0.000 1.550 168 H HN 0.421 nan 8.280 nan 0.000 0.547 169 Y N 2.800 123.244 120.300 0.239 0.000 2.436 169 Y HA 0.116 4.666 4.550 0.000 0.000 0.336 169 Y C -0.180 175.779 175.900 0.098 0.000 1.049 169 Y CA -0.632 57.565 58.100 0.161 0.000 1.294 169 Y CB 0.243 38.751 38.460 0.080 0.000 1.179 169 Y HN -0.019 nan 8.280 nan 0.000 0.520 170 R N 5.318 125.537 120.500 -0.469 0.000 2.387 170 R HA 0.535 4.875 4.340 -0.000 0.000 0.314 170 R C 0.229 176.218 176.300 -0.517 0.000 0.958 170 R CA -0.338 55.564 56.100 -0.330 0.000 0.846 170 R CB 1.275 31.521 30.300 -0.089 0.000 1.147 170 R HN 0.958 nan 8.270 nan 0.000 0.447 171 A N 0.000 122.665 122.820 -0.258 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 171 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486