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 2vm1_1_D DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDGEKVD SVVGGRKDDI DATA SEQUENCE HTKIVALMGS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.158 3.960 0.329 0.000 0.244 6 G C 0.000 174.816 174.900 -0.140 0.000 0.946 6 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 7 A N 0.408 123.161 122.820 -0.111 0.000 2.374 7 A HA 0.785 5.303 4.320 0.329 0.000 0.317 7 A C -0.242 177.271 177.584 -0.119 0.000 1.094 7 A CA -0.477 51.490 52.037 -0.117 0.000 0.765 7 A CB 1.946 20.907 19.000 -0.066 0.000 1.268 7 A HN 0.659 nan 8.150 nan 0.000 0.438 8 V N 2.338 122.176 119.914 -0.127 0.000 2.585 8 V HA 0.066 4.384 4.120 0.329 0.000 0.296 8 V C 0.021 176.097 176.094 -0.030 0.000 1.035 8 V CA 0.654 62.924 62.300 -0.050 0.000 1.084 8 V CB 0.480 32.318 31.823 0.025 0.000 0.953 8 V HN 0.596 nan 8.190 nan 0.000 0.483 9 I N 4.662 125.205 120.570 -0.045 0.000 2.306 9 I HA 0.431 4.798 4.170 0.329 0.000 0.288 9 I C 0.646 176.691 176.117 -0.120 0.000 1.036 9 I CA -0.041 61.178 61.300 -0.136 0.000 1.221 9 I CB 1.209 39.000 38.000 -0.348 0.000 1.385 9 I HN 0.669 nan 8.210 nan 0.000 0.472 10 A N 6.317 129.048 122.820 -0.149 0.000 2.376 10 A HA 0.308 4.826 4.320 0.329 0.000 0.298 10 A C -0.098 177.166 177.584 -0.533 0.000 1.271 10 A CA -0.314 51.545 52.037 -0.296 0.000 0.926 10 A CB -0.291 18.550 19.000 -0.264 0.000 1.141 10 A HN 0.806 nan 8.150 nan 0.000 0.539 11 C N 3.848 122.942 119.300 -0.344 0.000 2.322 11 C HA 0.284 4.942 4.460 0.329 0.000 0.343 11 C C 1.211 176.065 174.990 -0.226 0.000 1.190 11 C CA -0.429 58.480 59.018 -0.183 0.000 1.704 11 C CB -1.377 26.403 27.740 0.068 0.000 2.293 11 C HN 0.908 nan 8.230 nan 0.000 0.523 12 H N 0.844 119.945 119.070 0.052 0.000 2.575 12 H HA 0.096 4.844 4.556 0.320 0.000 0.267 12 H C 1.163 176.513 175.328 0.038 0.000 0.966 12 H CA 0.636 56.701 56.048 0.029 0.000 1.165 12 H CB 0.358 30.133 29.762 0.022 0.000 1.433 12 H HN 0.712 nan 8.280 nan 0.000 0.544 13 T N -3.156 111.484 114.554 0.144 0.000 2.906 13 T HA 0.274 4.822 4.350 0.329 0.000 0.295 13 T C 1.096 175.870 174.700 0.125 0.000 1.075 13 T CA -0.981 61.188 62.100 0.114 0.000 1.005 13 T CB 3.229 72.160 68.868 0.104 0.000 1.136 13 T HN -0.048 nan 8.240 nan 0.000 0.498 14 K N 0.121 120.586 120.400 0.110 0.000 2.063 14 K HA -0.215 4.302 4.320 0.329 0.000 0.208 14 K C 2.187 178.903 176.600 0.192 0.000 1.048 14 K CA 1.754 58.131 56.287 0.150 0.000 0.928 14 K CB -0.213 32.353 32.500 0.109 0.000 0.713 14 K HN 0.654 nan 8.250 nan 0.000 0.442 15 Q N 1.301 121.178 119.800 0.128 0.000 2.096 15 Q HA -0.228 4.309 4.340 0.329 0.000 0.204 15 Q C 1.793 177.852 176.000 0.100 0.000 0.982 15 Q CA 2.215 58.077 55.803 0.098 0.000 0.850 15 Q CB -0.114 28.663 28.738 0.064 0.000 0.901 15 Q HN 0.442 nan 8.270 nan 0.000 0.422 16 E N -1.209 119.068 120.200 0.129 0.000 2.051 16 E HA -0.213 4.335 4.350 0.329 0.000 0.192 16 E C 1.715 178.448 176.600 0.221 0.000 0.991 16 E CA 1.194 57.686 56.400 0.154 0.000 0.799 16 E CB -0.367 29.435 29.700 0.171 0.000 0.748 16 E HN 0.463 nan 8.360 nan 0.000 0.449 17 F N 2.194 122.193 119.950 0.081 0.000 2.065 17 F HA -0.261 4.469 4.527 0.339 0.000 0.298 17 F C 1.840 177.688 175.800 0.081 0.000 1.112 17 F CA 2.213 60.255 58.000 0.070 0.000 1.212 17 F CB -0.375 38.645 39.000 0.033 0.000 0.975 17 F HN 0.053 nan 8.300 nan 0.000 0.476 18 D N -0.470 119.984 120.400 0.090 0.000 2.123 18 D HA -0.154 4.683 4.640 0.329 0.000 0.196 18 D C 2.331 178.568 176.300 -0.106 0.000 0.992 18 D CA 1.965 55.946 54.000 -0.032 0.000 0.833 18 D CB -0.782 40.071 40.800 0.087 0.000 0.954 18 D HN 0.313 nan 8.370 nan 0.000 0.455 19 T N 0.249 114.750 114.554 -0.089 0.000 2.708 19 T HA -0.150 4.398 4.350 0.329 0.000 0.266 19 T C 1.707 176.265 174.700 -0.238 0.000 1.037 19 T CA 1.029 63.029 62.100 -0.167 0.000 1.146 19 T CB -0.260 68.478 68.868 -0.217 0.000 0.865 19 T HN 0.308 nan 8.240 nan 0.000 0.435 20 H N 0.287 119.280 119.070 -0.128 0.000 2.423 20 H HA 0.102 4.856 4.556 0.329 0.000 0.297 20 H C 2.353 177.557 175.328 -0.206 0.000 1.075 20 H CA 0.984 56.946 56.048 -0.144 0.000 1.342 20 H CB -0.148 29.538 29.762 -0.127 0.000 1.395 20 H HN 0.273 nan 8.280 nan 0.000 0.530 21 M N 0.136 119.593 119.600 -0.239 0.000 2.132 21 M HA -0.066 4.611 4.480 0.329 0.000 0.263 21 M C 2.654 178.876 176.300 -0.129 0.000 1.065 21 M CA 1.014 56.153 55.300 -0.267 0.000 1.122 21 M CB -0.956 31.372 32.600 -0.454 0.000 1.365 21 M HN 0.189 nan 8.290 nan 0.000 0.411 22 A N 0.466 123.220 122.820 -0.111 0.000 1.902 22 A HA -0.225 4.293 4.320 0.329 0.000 0.217 22 A C 1.988 179.539 177.584 -0.054 0.000 1.181 22 A CA 2.285 54.282 52.037 -0.067 0.000 0.623 22 A CB -1.102 17.860 19.000 -0.062 0.000 0.818 22 A HN 0.576 nan 8.150 nan 0.000 0.443 23 N N -0.250 118.412 118.700 -0.063 0.000 2.142 23 N HA -0.045 4.893 4.740 0.329 0.000 0.186 23 N C 1.782 177.283 175.510 -0.015 0.000 1.023 23 N CA 1.916 54.944 53.050 -0.036 0.000 0.852 23 N CB -0.568 37.900 38.487 -0.033 0.000 0.998 23 N HN 0.291 nan 8.380 nan 0.000 0.424 24 G N 0.631 109.419 108.800 -0.019 0.000 2.491 24 G HA2 -0.344 3.814 3.960 0.329 0.000 0.218 24 G HA3 -0.344 3.814 3.960 0.329 0.000 0.218 24 G C 1.528 176.419 174.900 -0.015 0.000 1.180 24 G CA 1.072 46.160 45.100 -0.019 0.000 0.774 24 G HN 0.403 nan 8.290 nan 0.000 0.562 25 K N 0.065 120.453 120.400 -0.020 0.000 2.026 25 K HA -0.125 4.392 4.320 0.329 0.000 0.208 25 K C 2.098 178.694 176.600 -0.007 0.000 1.048 25 K CA 1.619 57.900 56.287 -0.010 0.000 0.929 25 K CB -0.117 32.377 32.500 -0.009 0.000 0.713 25 K HN 0.144 nan 8.250 nan 0.000 0.439 26 D N -0.277 120.117 120.400 -0.011 0.000 2.144 26 D HA -0.126 4.711 4.640 0.329 0.000 0.199 26 D C 1.879 178.177 176.300 -0.003 0.000 0.984 26 D CA 1.880 55.875 54.000 -0.008 0.000 0.834 26 D CB -0.312 40.480 40.800 -0.012 0.000 0.955 26 D HN 0.472 nan 8.370 nan 0.000 0.465 27 T N -3.325 111.229 114.554 -0.001 0.000 3.067 27 T HA 0.241 4.788 4.350 0.329 0.000 0.261 27 T C 1.785 176.488 174.700 0.006 0.000 1.110 27 T CA 0.929 63.032 62.100 0.004 0.000 1.113 27 T CB 0.225 69.098 68.868 0.010 0.000 0.917 27 T HN 0.214 nan 8.240 nan 0.000 0.499 28 G N 1.643 110.445 108.800 0.003 0.000 2.162 28 G HA2 -0.284 3.874 3.960 0.329 0.000 0.260 28 G HA3 -0.284 3.874 3.960 0.329 0.000 0.260 28 G C 0.058 174.961 174.900 0.005 0.000 0.976 28 G CA 0.311 45.414 45.100 0.005 0.000 0.655 28 G HN 0.667 nan 8.290 nan 0.000 0.533 29 K N -0.306 120.097 120.400 0.005 0.000 2.319 29 K HA 0.418 4.936 4.320 0.329 0.000 0.265 29 K C 0.636 177.231 176.600 -0.009 0.000 1.000 29 K CA -0.756 55.533 56.287 0.004 0.000 0.943 29 K CB 0.887 33.393 32.500 0.011 0.000 0.950 29 K HN 0.197 nan 8.250 nan 0.000 0.485 30 L N 2.853 124.065 121.223 -0.018 0.000 2.499 30 L HA 0.035 4.572 4.340 0.329 0.000 0.273 30 L C -0.893 175.924 176.870 -0.088 0.000 1.195 30 L CA 0.353 55.172 54.840 -0.036 0.000 0.882 30 L CB 0.709 42.741 42.059 -0.044 0.000 1.133 30 L HN 0.246 nan 8.230 nan 0.000 0.483 31 V N 6.752 126.612 119.914 -0.088 0.000 2.459 31 V HA 0.449 4.767 4.120 0.329 0.000 0.295 31 V C -0.178 175.784 176.094 -0.221 0.000 1.029 31 V CA -0.459 61.753 62.300 -0.148 0.000 0.874 31 V CB 1.531 33.297 31.823 -0.096 0.000 0.985 31 V HN 0.599 nan 8.190 nan 0.000 0.438 32 I N 5.900 126.251 120.570 -0.365 0.000 2.406 32 I HA 0.505 4.873 4.170 0.329 0.000 0.290 32 I C -0.322 175.710 176.117 -0.142 0.000 0.999 32 I CA -0.108 60.933 61.300 -0.432 0.000 1.124 32 I CB 1.572 39.191 38.000 -0.636 0.000 1.289 32 I HN 0.382 nan 8.210 nan 0.000 0.441 33 I N 4.632 125.090 120.570 -0.187 0.000 2.339 33 I HA 0.290 4.657 4.170 0.329 0.000 0.290 33 I C -0.499 175.342 176.117 -0.460 0.000 0.994 33 I CA -0.552 60.584 61.300 -0.273 0.000 1.191 33 I CB 1.388 39.134 38.000 -0.424 0.000 1.343 33 I HN 0.492 nan 8.210 nan 0.000 0.458 34 D N 7.073 127.058 120.400 -0.690 0.000 2.380 34 D HA 0.236 5.074 4.640 0.329 0.000 0.230 34 D C -0.913 174.859 176.300 -0.881 0.000 1.154 34 D CA -0.247 53.067 54.000 -1.143 0.000 0.859 34 D CB 0.408 40.315 40.800 -1.488 0.000 1.045 34 D HN 0.109 nan 8.370 nan 0.000 0.495 35 F N 2.688 122.229 119.950 -0.682 0.000 2.413 35 F HA 0.295 5.014 4.527 0.320 0.000 0.359 35 F C 1.228 176.789 175.800 -0.398 0.000 1.122 35 F CA -0.121 57.618 58.000 -0.435 0.000 1.160 35 F CB 1.445 40.247 39.000 -0.331 0.000 1.146 35 F HN 0.107 nan 8.300 nan 0.000 0.514 36 T N 2.212 116.660 114.554 -0.176 0.000 2.864 36 T HA 0.903 5.450 4.350 0.329 0.000 0.289 36 T C -1.481 173.183 174.700 -0.059 0.000 1.082 36 T CA -0.662 61.349 62.100 -0.149 0.000 1.009 36 T CB 1.508 70.254 68.868 -0.204 0.000 1.234 36 T HN 0.701 nan 8.240 nan 0.000 0.526 37 A N 0.681 123.480 122.820 -0.034 0.000 2.547 37 A HA 0.592 5.109 4.320 0.329 0.000 0.297 37 A C 0.990 178.533 177.584 -0.068 0.000 1.056 37 A CA 0.111 52.151 52.037 0.005 0.000 0.688 37 A CB 1.091 20.164 19.000 0.122 0.000 1.282 37 A HN 1.109 nan 8.150 nan 0.000 0.400 38 S N 0.325 115.893 115.700 -0.220 0.000 2.400 38 S HA -0.204 4.464 4.470 0.329 0.000 0.232 38 S C 1.147 175.509 174.600 -0.396 0.000 1.025 38 S CA 1.855 59.815 58.200 -0.399 0.000 0.993 38 S CB -0.643 62.169 63.200 -0.647 0.000 0.808 38 S HN 0.820 nan 8.310 nan 0.000 0.478 39 W N 1.048 122.345 121.300 -0.004 0.000 2.800 39 W HA 0.327 4.986 4.660 -0.002 0.000 0.249 39 W C 1.105 177.623 176.519 -0.001 0.000 1.294 39 W CA -0.625 56.718 57.345 -0.003 0.000 1.402 39 W CB -0.494 28.964 29.460 -0.004 0.000 1.126 39 W HN 0.292 nan 8.180 nan 0.000 0.652 40 C N 1.590 120.978 119.300 0.146 0.000 2.246 40 C HA 0.578 5.236 4.460 0.329 0.000 0.329 40 C C 2.004 177.028 174.990 0.058 0.000 1.221 40 C CA -0.094 58.986 59.018 0.103 0.000 1.697 40 C CB -0.531 27.257 27.740 0.080 0.000 2.312 40 C HN 0.524 nan 8.230 nan 0.000 0.509 41 G N 6.637 115.474 108.800 0.061 0.000 2.514 41 G HA2 -0.139 4.019 3.960 0.329 0.000 0.217 41 G HA3 -0.139 4.019 3.960 0.329 0.000 0.217 41 G C -0.627 174.297 174.900 0.041 0.000 1.198 41 G CA 1.237 46.363 45.100 0.044 0.000 0.780 41 G HN 0.632 nan 8.290 nan 0.000 0.565 42 P HA -0.072 nan 4.420 nan 0.000 0.216 42 P C 1.931 179.268 177.300 0.062 0.000 1.150 42 P CA 1.173 64.307 63.100 0.056 0.000 0.843 42 P CB -0.158 31.580 31.700 0.063 0.000 0.787 43 C N -1.086 118.241 119.300 0.045 0.000 2.429 43 C HA -0.104 4.553 4.460 0.329 0.000 0.277 43 C C 2.636 177.640 174.990 0.024 0.000 1.262 43 C CA 0.749 59.783 59.018 0.025 0.000 1.733 43 C CB -1.549 26.185 27.740 -0.011 0.000 2.010 43 C HN 0.274 nan 8.230 nan 0.000 0.483 44 R N 0.281 120.791 120.500 0.016 0.000 2.092 44 R HA -0.091 4.446 4.340 0.329 0.000 0.231 44 R C 2.098 178.411 176.300 0.022 0.000 1.119 44 R CA 1.225 57.330 56.100 0.008 0.000 0.970 44 R CB -0.473 29.825 30.300 -0.002 0.000 0.864 44 R HN 0.422 nan 8.270 nan 0.000 0.440 45 V N 1.101 121.034 119.914 0.032 0.000 2.295 45 V HA -0.223 4.094 4.120 0.329 0.000 0.246 45 V C 2.096 178.214 176.094 0.041 0.000 1.049 45 V CA 1.565 63.884 62.300 0.033 0.000 1.024 45 V CB -0.318 31.527 31.823 0.036 0.000 0.648 45 V HN 0.235 nan 8.190 nan 0.000 0.447 46 I N 0.337 120.949 120.570 0.071 0.000 2.761 46 I HA 0.024 4.392 4.170 0.329 0.000 0.261 46 I C 2.284 178.468 176.117 0.112 0.000 1.198 46 I CA 1.069 62.427 61.300 0.095 0.000 1.482 46 I CB -0.560 37.552 38.000 0.186 0.000 1.100 46 I HN 0.153 nan 8.210 nan 0.000 0.445 47 A N 2.141 125.019 122.820 0.097 0.000 1.873 47 A HA -0.136 4.382 4.320 0.329 0.000 0.218 47 A C 0.114 177.764 177.584 0.111 0.000 1.193 47 A CA 2.218 54.324 52.037 0.115 0.000 0.629 47 A CB -2.332 16.703 19.000 0.059 0.000 0.826 47 A HN 0.422 nan 8.150 nan 0.000 0.447 48 P HA -0.064 nan 4.420 nan 0.000 0.220 48 P C 1.529 178.800 177.300 -0.048 0.000 1.148 48 P CA 1.313 64.415 63.100 0.003 0.000 0.803 48 P CB -0.238 31.455 31.700 -0.011 0.000 0.782 49 V N -0.628 119.237 119.914 -0.081 0.000 2.358 49 V HA -0.206 4.111 4.120 0.329 0.000 0.246 49 V C 2.395 178.252 176.094 -0.395 0.000 1.047 49 V CA 1.493 63.619 62.300 -0.290 0.000 1.035 49 V CB -1.500 30.141 31.823 -0.303 0.000 0.658 49 V HN -0.054 nan 8.190 nan 0.000 0.452 50 F N 1.665 121.473 119.950 -0.236 0.000 2.095 50 F HA -0.201 4.526 4.527 0.334 0.000 0.298 50 F C 2.320 178.080 175.800 -0.065 0.000 1.104 50 F CA 1.380 59.361 58.000 -0.033 0.000 1.232 50 F CB -0.662 38.448 39.000 0.184 0.000 0.987 50 F HN 0.083 nan 8.300 nan 0.000 0.475 51 A N -0.388 122.416 122.820 -0.028 0.000 1.902 51 A HA -0.239 4.278 4.320 0.329 0.000 0.217 51 A C 2.249 179.708 177.584 -0.209 0.000 1.181 51 A CA 1.738 53.687 52.037 -0.147 0.000 0.623 51 A CB -1.023 17.947 19.000 -0.050 0.000 0.818 51 A HN 0.547 nan 8.150 nan 0.000 0.443 52 E N -0.936 119.168 120.200 -0.160 0.000 2.058 52 E HA -0.230 4.317 4.350 0.329 0.000 0.194 52 E C 1.811 178.401 176.600 -0.017 0.000 0.997 52 E CA 1.599 57.938 56.400 -0.101 0.000 0.801 52 E CB -0.329 29.315 29.700 -0.094 0.000 0.746 52 E HN 0.824 nan 8.360 nan 0.000 0.450 53 Y N -0.242 119.983 120.300 -0.125 0.000 2.224 53 Y HA -0.180 4.569 4.550 0.331 0.000 0.289 53 Y C 2.509 178.056 175.900 -0.588 0.000 1.146 53 Y CA 0.028 58.093 58.100 -0.060 0.000 1.182 53 Y CB -0.095 38.495 38.460 0.216 0.000 0.983 53 Y HN 0.217 nan 8.280 nan 0.000 0.524 54 A N 0.670 122.832 122.820 -1.097 0.000 1.902 54 A HA -0.216 4.301 4.320 0.329 0.000 0.217 54 A C 2.098 179.319 177.584 -0.606 0.000 1.181 54 A CA 1.711 52.798 52.037 -1.583 0.000 0.623 54 A CB -0.465 17.863 19.000 -1.120 0.000 0.818 54 A HN 0.366 nan 8.150 nan 0.000 0.443 55 K N -0.565 119.615 120.400 -0.367 0.000 2.057 55 K HA -0.130 4.388 4.320 0.329 0.000 0.206 55 K C 2.202 178.681 176.600 -0.202 0.000 1.050 55 K CA 1.583 57.741 56.287 -0.214 0.000 0.935 55 K CB -0.133 32.274 32.500 -0.155 0.000 0.715 55 K HN 0.475 nan 8.250 nan 0.000 0.439 56 K N 0.058 120.312 120.400 -0.243 0.000 2.211 56 K HA -0.066 4.452 4.320 0.329 0.000 0.203 56 K C -0.144 176.081 176.600 -0.626 0.000 1.050 56 K CA 0.939 56.966 56.287 -0.434 0.000 0.945 56 K CB 0.232 32.413 32.500 -0.531 0.000 0.732 56 K HN -0.010 nan 8.250 nan 0.000 0.451 57 F N 1.002 120.912 119.950 -0.066 0.000 2.471 57 F HA 0.278 5.002 4.527 0.328 0.000 0.318 57 F C -1.860 173.984 175.800 0.074 0.000 1.308 57 F CA -1.987 56.038 58.000 0.041 0.000 1.162 57 F CB 1.589 40.702 39.000 0.189 0.000 1.383 57 F HN -0.020 nan 8.300 nan 0.000 0.552 58 P HA -0.075 nan 4.420 nan 0.000 0.230 58 P C 1.521 178.898 177.300 0.127 0.000 1.158 58 P CA 0.940 64.090 63.100 0.083 0.000 0.769 58 P CB 0.291 32.001 31.700 0.017 0.000 0.807 59 G N -0.615 108.278 108.800 0.156 0.000 2.920 59 G HA2 0.271 4.428 3.960 0.329 0.000 0.208 59 G HA3 0.271 4.428 3.960 0.329 0.000 0.208 59 G C 0.607 175.583 174.900 0.126 0.000 1.159 59 G CA 0.362 45.536 45.100 0.123 0.000 0.784 59 G HN 0.499 nan 8.290 nan 0.000 0.535 60 A N -0.314 122.625 122.820 0.200 0.000 2.354 60 A HA 0.784 5.302 4.320 0.329 0.000 0.321 60 A C -0.845 176.837 177.584 0.163 0.000 1.125 60 A CA -0.743 51.363 52.037 0.115 0.000 0.799 60 A CB 1.272 20.277 19.000 0.008 0.000 1.293 60 A HN 0.113 nan 8.150 nan 0.000 0.452 61 I N 1.054 121.621 120.570 -0.006 0.000 2.321 61 I HA 0.309 4.677 4.170 0.329 0.000 0.291 61 I C -1.343 174.721 176.117 -0.089 0.000 0.998 61 I CA -0.010 61.308 61.300 0.031 0.000 1.227 61 I CB 0.911 38.905 38.000 -0.009 0.000 1.368 61 I HN 0.450 nan 8.210 nan 0.000 0.466 62 F N 7.097 126.983 119.950 -0.107 0.000 2.361 62 F HA 0.490 5.212 4.527 0.326 0.000 0.364 62 F C -0.125 175.667 175.800 -0.014 0.000 1.117 62 F CA -0.468 57.454 58.000 -0.129 0.000 1.071 62 F CB 0.874 39.598 39.000 -0.461 0.000 1.188 62 F HN 0.134 nan 8.300 nan 0.000 0.464 63 L N 3.838 125.189 121.223 0.214 0.000 2.329 63 L HA 0.546 5.083 4.340 0.329 0.000 0.279 63 L C -0.264 176.684 176.870 0.130 0.000 1.014 63 L CA -0.941 53.961 54.840 0.103 0.000 0.814 63 L CB 2.114 44.181 42.059 0.013 0.000 1.257 63 L HN 0.465 nan 8.230 nan 0.000 0.424 64 K N 2.392 122.810 120.400 0.030 0.000 2.323 64 K HA 0.604 5.121 4.320 0.329 0.000 0.259 64 K C -1.582 174.878 176.600 -0.233 0.000 0.947 64 K CA -0.523 55.696 56.287 -0.113 0.000 0.819 64 K CB 1.973 34.463 32.500 -0.017 0.000 1.109 64 K HN 0.367 nan 8.250 nan 0.000 0.429 65 V N 4.396 124.073 119.914 -0.396 0.000 2.350 65 V HA 0.107 4.425 4.120 0.329 0.000 0.285 65 V C -0.478 175.450 176.094 -0.278 0.000 1.014 65 V CA -0.907 61.151 62.300 -0.403 0.000 0.831 65 V CB 1.378 32.774 31.823 -0.711 0.000 1.000 65 V HN 0.802 nan 8.190 nan 0.000 0.433 66 D N 3.966 124.275 120.400 -0.151 0.000 2.325 66 D HA 0.089 4.926 4.640 0.329 0.000 0.251 66 D C 1.207 177.488 176.300 -0.032 0.000 1.196 66 D CA -0.193 53.764 54.000 -0.073 0.000 0.866 66 D CB 2.139 42.923 40.800 -0.025 0.000 1.101 66 D HN 0.441 nan 8.370 nan 0.000 0.476 67 V N 1.604 121.524 119.914 0.010 0.000 2.913 67 V HA -0.122 4.195 4.120 0.329 0.000 0.260 67 V C 1.203 177.331 176.094 0.056 0.000 1.098 67 V CA 1.185 63.517 62.300 0.054 0.000 1.121 67 V CB -0.181 31.696 31.823 0.089 0.000 0.714 67 V HN 0.369 nan 8.190 nan 0.000 0.487 68 D N 0.332 120.776 120.400 0.075 0.000 2.240 68 D HA -0.063 4.775 4.640 0.329 0.000 0.206 68 D C 2.088 178.431 176.300 0.071 0.000 0.963 68 D CA 1.352 55.411 54.000 0.097 0.000 0.863 68 D CB 0.205 41.114 40.800 0.183 0.000 0.973 68 D HN 0.696 nan 8.370 nan 0.000 0.501 69 E N 0.235 120.467 120.200 0.053 0.000 2.072 69 E HA -0.024 4.523 4.350 0.329 0.000 0.190 69 E C 0.455 177.075 176.600 0.033 0.000 0.982 69 E CA 0.473 56.903 56.400 0.049 0.000 0.803 69 E CB 0.266 30.004 29.700 0.064 0.000 0.755 69 E HN 0.138 nan 8.360 nan 0.000 0.453 70 L N 1.842 123.069 121.223 0.006 0.000 2.603 70 L HA 0.270 4.807 4.340 0.329 0.000 0.242 70 L C 0.768 177.635 176.870 -0.005 0.000 1.169 70 L CA -0.279 54.550 54.840 -0.018 0.000 1.029 70 L CB 0.889 42.892 42.059 -0.093 0.000 1.361 70 L HN -0.009 nan 8.230 nan 0.000 0.439 71 K N 0.452 120.861 120.400 0.016 0.000 2.211 71 K HA -0.157 4.361 4.320 0.329 0.000 0.203 71 K C 1.378 177.990 176.600 0.019 0.000 1.050 71 K CA 1.585 57.886 56.287 0.022 0.000 0.945 71 K CB 0.154 32.669 32.500 0.024 0.000 0.732 71 K HN 0.598 nan 8.250 nan 0.000 0.451 72 D N 0.805 121.214 120.400 0.015 0.000 2.084 72 D HA -0.153 4.684 4.640 0.329 0.000 0.194 72 D C 1.859 178.173 176.300 0.024 0.000 0.990 72 D CA 1.010 55.021 54.000 0.018 0.000 0.826 72 D CB -0.769 40.045 40.800 0.024 0.000 0.971 72 D HN -0.060 nan 8.370 nan 0.000 0.453 73 V N 1.232 121.147 119.914 0.001 0.000 2.343 73 V HA -0.221 4.096 4.120 0.329 0.000 0.247 73 V C 2.765 178.957 176.094 0.164 0.000 1.051 73 V CA 1.933 64.237 62.300 0.007 0.000 1.036 73 V CB -1.108 30.517 31.823 -0.329 0.000 0.654 73 V HN 0.399 nan 8.190 nan 0.000 0.451 74 A N -0.247 122.638 122.820 0.108 0.000 1.883 74 A HA -0.287 4.230 4.320 0.329 0.000 0.217 74 A C 2.170 179.787 177.584 0.055 0.000 1.186 74 A CA 2.110 54.217 52.037 0.116 0.000 0.624 74 A CB -0.559 18.484 19.000 0.072 0.000 0.822 74 A HN 0.632 nan 8.150 nan 0.000 0.444 75 E N -0.340 119.878 120.200 0.029 0.000 2.085 75 E HA -0.163 4.384 4.350 0.329 0.000 0.194 75 E C 2.329 178.911 176.600 -0.030 0.000 0.994 75 E CA 1.102 57.499 56.400 -0.004 0.000 0.801 75 E CB -0.326 29.370 29.700 -0.005 0.000 0.743 75 E HN 0.639 nan 8.360 nan 0.000 0.453 76 A N 0.389 123.188 122.820 -0.035 0.000 1.877 76 A HA -0.190 4.327 4.320 0.329 0.000 0.216 76 A C 1.810 179.224 177.584 -0.283 0.000 1.186 76 A CA 1.419 53.358 52.037 -0.164 0.000 0.620 76 A CB -0.696 18.180 19.000 -0.206 0.000 0.822 76 A HN 0.296 nan 8.150 nan 0.000 0.443 77 Y N -1.623 118.635 120.300 -0.069 0.000 2.397 77 Y HA 0.062 4.809 4.550 0.327 0.000 0.292 77 Y C 1.073 176.842 175.900 -0.218 0.000 1.115 77 Y CA 0.550 58.552 58.100 -0.164 0.000 1.208 77 Y CB -0.121 38.144 38.460 -0.324 0.000 1.046 77 Y HN 0.465 nan 8.280 nan 0.000 0.552 78 N N 0.729 119.386 118.700 -0.072 0.000 2.686 78 N HA -0.173 4.765 4.740 0.329 0.000 0.261 78 N C -0.543 174.891 175.510 -0.128 0.000 1.001 78 N CA 0.520 53.516 53.050 -0.090 0.000 0.764 78 N CB -1.132 37.317 38.487 -0.063 0.000 0.898 78 N HN 0.183 nan 8.380 nan 0.000 0.544 79 V N -0.868 118.907 119.914 -0.232 0.000 2.999 79 V HA 0.096 4.413 4.120 0.329 0.000 0.307 79 V C 1.561 177.581 176.094 -0.124 0.000 1.084 79 V CA 0.759 62.914 62.300 -0.242 0.000 1.155 79 V CB 1.232 32.806 31.823 -0.415 0.000 0.975 79 V HN 0.519 nan 8.190 nan 0.000 0.490 80 E N 2.371 122.522 120.200 -0.081 0.000 2.474 80 E HA 0.510 5.058 4.350 0.329 0.000 0.194 80 E C 0.547 177.131 176.600 -0.027 0.000 1.041 80 E CA 0.462 56.837 56.400 -0.042 0.000 0.874 80 E CB 0.493 30.180 29.700 -0.022 0.000 0.914 80 E HN 1.132 nan 8.360 nan 0.000 0.498 81 A N 0.988 123.788 122.820 -0.032 0.000 2.612 81 A HA 0.606 5.124 4.320 0.329 0.000 0.293 81 A C -1.270 176.305 177.584 -0.014 0.000 1.075 81 A CA -0.930 51.102 52.037 -0.009 0.000 0.680 81 A CB 1.534 20.545 19.000 0.018 0.000 1.279 81 A HN 0.084 nan 8.150 nan 0.000 0.411 82 M N 2.781 122.383 119.600 0.004 0.000 2.167 82 M HA 0.413 5.090 4.480 0.329 0.000 0.333 82 M C -2.484 173.832 176.300 0.027 0.000 1.030 82 M CA -2.190 53.113 55.300 0.004 0.000 0.963 82 M CB 0.901 33.512 32.600 0.018 0.000 1.589 82 M HN 0.592 nan 8.290 nan 0.000 0.431 83 P HA 0.477 nan 4.420 nan 0.000 0.278 83 P C -0.833 176.441 177.300 -0.043 0.000 1.266 83 P CA -0.223 62.840 63.100 -0.061 0.000 0.807 83 P CB 1.167 32.806 31.700 -0.101 0.000 1.094 84 T N 0.577 115.032 114.554 -0.165 0.000 2.893 84 T HA 0.546 5.093 4.350 0.329 0.000 0.293 84 T C -0.939 173.603 174.700 -0.263 0.000 1.027 84 T CA -0.071 61.989 62.100 -0.066 0.000 0.988 84 T CB 0.504 69.330 68.868 -0.070 0.000 1.043 84 T HN 0.132 nan 8.240 nan 0.000 0.461 85 F N 2.610 122.609 119.950 0.081 0.000 2.426 85 F HA 0.582 5.312 4.527 0.338 0.000 0.348 85 F C -0.048 175.777 175.800 0.041 0.000 1.124 85 F CA -0.983 57.014 58.000 -0.004 0.000 1.008 85 F CB 1.062 40.040 39.000 -0.037 0.000 1.139 85 F HN 0.143 nan 8.300 nan 0.000 0.452 86 L N 3.665 124.945 121.223 0.095 0.000 2.325 86 L HA 0.547 5.084 4.340 0.329 0.000 0.278 86 L C -1.099 175.708 176.870 -0.105 0.000 1.023 86 L CA -0.807 54.114 54.840 0.135 0.000 0.811 86 L CB 1.541 43.710 42.059 0.182 0.000 1.249 86 L HN 0.422 nan 8.230 nan 0.000 0.431 87 F N 3.351 123.358 119.950 0.095 0.000 2.426 87 F HA 0.514 5.240 4.527 0.333 0.000 0.348 87 F C -0.021 175.804 175.800 0.041 0.000 1.124 87 F CA -0.623 57.400 58.000 0.039 0.000 1.008 87 F CB 1.447 40.454 39.000 0.012 0.000 1.139 87 F HN 0.087 nan 8.300 nan 0.000 0.452 88 I N 3.350 123.999 120.570 0.132 0.000 2.465 88 I HA 0.455 4.823 4.170 0.329 0.000 0.291 88 I C -0.596 175.561 176.117 0.066 0.000 1.014 88 I CA -0.961 60.402 61.300 0.104 0.000 1.093 88 I CB 1.866 39.916 38.000 0.082 0.000 1.267 88 I HN 0.559 nan 8.210 nan 0.000 0.431 89 K N 4.643 125.081 120.400 0.064 0.000 2.513 89 K HA 0.321 4.839 4.320 0.329 0.000 0.251 89 K C -0.987 175.633 176.600 0.034 0.000 0.939 89 K CA -0.386 55.923 56.287 0.038 0.000 0.793 89 K CB 1.269 33.789 32.500 0.035 0.000 1.241 89 K HN 0.548 nan 8.250 nan 0.000 0.431 90 D N 2.982 123.395 120.400 0.022 0.000 2.708 90 D HA -0.200 4.637 4.640 0.329 0.000 0.236 90 D C 0.631 176.947 176.300 0.026 0.000 1.146 90 D CA 1.919 55.930 54.000 0.019 0.000 0.662 90 D CB -1.195 39.615 40.800 0.016 0.000 1.059 90 D HN 1.073 nan 8.370 nan 0.000 0.428 91 G N -1.004 107.816 108.800 0.032 0.000 2.184 91 G HA2 -0.321 3.836 3.960 0.329 0.000 0.264 91 G HA3 -0.321 3.836 3.960 0.329 0.000 0.264 91 G C -0.030 174.909 174.900 0.065 0.000 0.975 91 G CA 0.550 45.676 45.100 0.044 0.000 0.642 91 G HN 0.421 nan 8.290 nan 0.000 0.536 92 E N 0.166 120.406 120.200 0.067 0.000 2.199 92 E HA 0.373 4.921 4.350 0.329 0.000 0.269 92 E C -0.037 176.625 176.600 0.102 0.000 0.899 92 E CA -0.896 55.549 56.400 0.075 0.000 0.772 92 E CB 1.751 31.482 29.700 0.053 0.000 1.155 92 E HN 0.385 nan 8.360 nan 0.000 0.408 93 K N 1.953 122.428 120.400 0.125 0.000 2.383 93 K HA 0.112 4.630 4.320 0.329 0.000 0.286 93 K C 0.713 177.382 176.600 0.116 0.000 1.051 93 K CA 0.023 56.400 56.287 0.151 0.000 0.974 93 K CB 0.430 33.036 32.500 0.177 0.000 0.968 93 K HN 0.372 nan 8.250 nan 0.000 0.475 94 V N -0.445 119.545 119.914 0.126 0.000 3.612 94 V HA 0.323 4.641 4.120 0.329 0.000 0.268 94 V C 0.127 176.259 176.094 0.062 0.000 1.365 94 V CA 0.090 62.438 62.300 0.080 0.000 1.044 94 V CB 0.306 32.163 31.823 0.058 0.000 0.820 94 V HN 0.757 nan 8.190 nan 0.000 0.444 95 D N -0.335 120.143 120.400 0.129 0.000 2.692 95 D HA 0.638 5.476 4.640 0.329 0.000 0.290 95 D C -1.337 175.134 176.300 0.286 0.000 1.281 95 D CA 0.702 54.749 54.000 0.078 0.000 0.804 95 D CB 2.433 43.112 40.800 -0.203 0.000 1.331 95 D HN 0.510 nan 8.370 nan 0.000 0.432 96 S N -0.853 114.988 115.700 0.236 0.000 2.565 96 S HA 0.744 5.411 4.470 0.329 0.000 0.269 96 S C -1.628 173.157 174.600 0.308 0.000 1.153 96 S CA -0.688 57.735 58.200 0.371 0.000 0.835 96 S CB 1.593 64.926 63.200 0.221 0.000 1.122 96 S HN 0.221 nan 8.310 nan 0.000 0.462 97 V N 1.529 121.693 119.914 0.416 0.000 2.577 97 V HA 0.540 4.857 4.120 0.329 0.000 0.303 97 V C -0.656 175.622 176.094 0.308 0.000 1.042 97 V CA -0.686 61.809 62.300 0.325 0.000 0.872 97 V CB 1.808 33.847 31.823 0.360 0.000 0.998 97 V HN 0.858 nan 8.190 nan 0.000 0.423 98 V N 4.716 124.749 119.914 0.199 0.000 2.432 98 V HA 0.858 5.176 4.120 0.329 0.000 0.275 98 V C 0.783 176.981 176.094 0.174 0.000 1.043 98 V CA 0.914 63.310 62.300 0.161 0.000 0.925 98 V CB 0.745 32.625 31.823 0.095 0.000 0.985 98 V HN 1.382 nan 8.190 nan 0.000 0.466 99 G N 4.252 113.170 108.800 0.197 0.000 2.756 99 G HA2 0.057 4.214 3.960 0.329 0.000 0.678 99 G HA3 0.057 4.214 3.960 0.329 0.000 0.678 99 G C 0.301 175.370 174.900 0.281 0.000 1.349 99 G CA -0.474 44.742 45.100 0.192 0.000 0.847 99 G HN 1.418 nan 8.290 nan 0.000 0.548 100 G N 0.035 108.965 108.800 0.217 0.000 3.636 100 G HA2 0.478 4.636 3.960 0.329 0.000 0.260 100 G HA3 0.478 4.636 3.960 0.329 0.000 0.260 100 G C 0.559 175.503 174.900 0.073 0.000 1.014 100 G CA -0.266 44.938 45.100 0.174 0.000 1.797 100 G HN 0.668 nan 8.290 nan 0.000 0.637 101 R N 1.093 121.630 120.500 0.061 0.000 2.429 101 R HA 0.155 4.692 4.340 0.329 0.000 0.302 101 R C 1.017 177.350 176.300 0.054 0.000 1.268 101 R CA -0.254 55.881 56.100 0.057 0.000 1.090 101 R CB 0.767 31.108 30.300 0.069 0.000 1.102 101 R HN 0.350 nan 8.270 nan 0.000 0.522 102 K N 1.192 121.637 120.400 0.075 0.000 2.044 102 K HA -0.246 4.271 4.320 0.329 0.000 0.210 102 K C 1.281 178.013 176.600 0.221 0.000 1.049 102 K CA 1.939 58.322 56.287 0.160 0.000 0.927 102 K CB -0.021 32.561 32.500 0.137 0.000 0.713 102 K HN 0.399 nan 8.250 nan 0.000 0.443 103 D N 0.978 121.454 120.400 0.127 0.000 2.097 103 D HA -0.158 4.679 4.640 0.329 0.000 0.195 103 D C 1.496 177.854 176.300 0.097 0.000 0.989 103 D CA 1.366 55.424 54.000 0.096 0.000 0.827 103 D CB -0.042 40.789 40.800 0.051 0.000 0.966 103 D HN 0.083 nan 8.370 nan 0.000 0.456 104 D N -0.395 120.049 120.400 0.074 0.000 2.117 104 D HA -0.095 4.742 4.640 0.329 0.000 0.198 104 D C 2.266 178.595 176.300 0.048 0.000 0.982 104 D CA 0.541 54.566 54.000 0.040 0.000 0.828 104 D CB -0.255 40.568 40.800 0.037 0.000 0.967 104 D HN 0.359 nan 8.370 nan 0.000 0.464 105 I N 0.519 121.161 120.570 0.120 0.000 2.142 105 I HA -0.278 4.090 4.170 0.329 0.000 0.240 105 I C 2.538 178.749 176.117 0.155 0.000 1.078 105 I CA 1.143 62.576 61.300 0.221 0.000 1.343 105 I CB -0.352 37.737 38.000 0.149 0.000 1.046 105 I HN 0.161 nan 8.210 nan 0.000 0.405 106 H N 0.978 120.040 119.070 -0.013 0.000 2.319 106 H HA -0.162 4.591 4.556 0.328 0.000 0.299 106 H C 2.200 177.408 175.328 -0.200 0.000 1.092 106 H CA 2.237 58.119 56.048 -0.278 0.000 1.302 106 H CB 0.001 29.583 29.762 -0.300 0.000 1.373 106 H HN 0.245 nan 8.280 nan 0.000 0.497 107 T N 1.078 115.648 114.554 0.028 0.000 2.684 107 T HA -0.119 4.428 4.350 0.329 0.000 0.267 107 T C 2.092 176.688 174.700 -0.174 0.000 1.036 107 T CA 1.558 63.634 62.100 -0.039 0.000 1.148 107 T CB -0.022 68.842 68.868 -0.006 0.000 0.863 107 T HN 0.382 nan 8.240 nan 0.000 0.436 108 K N 0.420 120.677 120.400 -0.237 0.000 2.097 108 K HA 0.051 4.568 4.320 0.329 0.000 0.205 108 K C 2.216 178.603 176.600 -0.356 0.000 1.050 108 K CA 0.973 57.006 56.287 -0.423 0.000 0.938 108 K CB -0.304 31.668 32.500 -0.879 0.000 0.718 108 K HN 0.335 nan 8.250 nan 0.000 0.442 109 I N 0.551 120.965 120.570 -0.260 0.000 2.127 109 I HA -0.307 4.061 4.170 0.329 0.000 0.241 109 I C 2.216 178.065 176.117 -0.448 0.000 1.075 109 I CA 1.164 62.254 61.300 -0.350 0.000 1.334 109 I CB -0.376 37.211 38.000 -0.687 0.000 1.040 109 I HN -0.071 nan 8.210 nan 0.000 0.405 110 V N 1.050 120.672 119.914 -0.487 0.000 2.287 110 V HA -0.330 3.988 4.120 0.329 0.000 0.248 110 V C 2.715 178.710 176.094 -0.164 0.000 1.053 110 V CA 2.151 64.277 62.300 -0.290 0.000 1.027 110 V CB -1.081 30.630 31.823 -0.187 0.000 0.646 110 V HN 0.523 nan 8.190 nan 0.000 0.447 111 A N -0.532 122.191 122.820 -0.162 0.000 1.902 111 A HA -0.124 4.394 4.320 0.329 0.000 0.217 111 A C 2.146 179.666 177.584 -0.107 0.000 1.181 111 A CA 1.776 53.742 52.037 -0.118 0.000 0.623 111 A CB -0.463 18.459 19.000 -0.130 0.000 0.818 111 A HN 0.527 nan 8.150 nan 0.000 0.443 112 L N -1.386 119.758 121.223 -0.132 0.000 2.446 112 L HA 0.073 4.610 4.340 0.329 0.000 0.219 112 L C 2.479 179.313 176.870 -0.059 0.000 1.116 112 L CA 0.300 55.087 54.840 -0.087 0.000 0.844 112 L CB -0.250 41.763 42.059 -0.078 0.000 0.970 112 L HN 0.370 nan 8.230 nan 0.000 0.457 113 M N -0.595 118.958 119.600 -0.078 0.000 2.394 113 M HA 0.033 4.710 4.480 0.329 0.000 0.264 113 M C 1.615 177.903 176.300 -0.020 0.000 1.073 113 M CA 1.125 56.399 55.300 -0.043 0.000 1.111 113 M CB -0.220 32.355 32.600 -0.043 0.000 1.401 113 M HN 0.425 nan 8.290 nan 0.000 0.448 114 G N 0.493 109.276 108.800 -0.029 0.000 2.166 114 G HA2 -0.275 3.883 3.960 0.329 0.000 0.260 114 G HA3 -0.275 3.883 3.960 0.329 0.000 0.260 114 G C 0.130 175.028 174.900 -0.003 0.000 0.986 114 G CA 0.551 45.641 45.100 -0.016 0.000 0.683 114 G HN 0.823 nan 8.290 nan 0.000 0.527 115 S N 0.000 115.704 115.700 0.007 0.000 2.498 115 S HA 0.000 4.668 4.470 0.329 0.000 0.327 115 S CA 0.000 nan 58.200 nan 0.000 1.107 115 S CB 0.000 nan 63.200 nan 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517