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 2hgi_1_V DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 R N 1.498 122.009 120.500 0.018 0.000 2.414 3 R HA 0.145 4.485 4.340 0.000 0.000 0.286 3 R C -0.206 176.113 176.300 0.032 0.000 0.950 3 R CA 1.700 57.818 56.100 0.029 0.000 1.012 3 R CB -0.473 29.852 30.300 0.042 0.000 0.813 3 R HN 0.660 nan 8.270 nan 0.000 0.424 4 S N 1.335 117.058 115.700 0.038 0.000 2.388 4 S HA 0.248 4.718 4.470 0.000 0.000 0.279 4 S C -0.331 174.296 174.600 0.046 0.000 0.987 4 S CA -1.089 57.133 58.200 0.038 0.000 0.993 4 S CB 0.498 63.716 63.200 0.029 0.000 1.207 4 S HN 0.510 nan 8.310 nan 0.000 0.425 5 L N 2.053 123.307 121.223 0.052 0.000 2.966 5 L HA 0.469 4.809 4.340 0.000 0.000 0.262 5 L C 1.077 177.978 176.870 0.051 0.000 1.165 5 L CA -0.442 54.435 54.840 0.061 0.000 0.978 5 L CB -0.244 41.863 42.059 0.080 0.000 1.337 5 L HN 0.902 nan 8.230 nan 0.000 0.563 6 K N 1.163 121.588 120.400 0.041 0.000 10.409 6 K HA -0.182 4.138 4.320 0.000 0.000 0.498 6 K C -0.456 176.162 176.600 0.030 0.000 0.620 6 K CA 1.791 58.097 56.287 0.031 0.000 1.861 6 K CB -0.717 31.799 32.500 0.026 0.000 0.727 6 K HN 0.266 nan 8.250 nan 0.000 1.136 7 K N -0.467 119.951 120.400 0.031 0.000 2.793 7 K HA 0.509 4.829 4.320 0.000 0.000 0.269 7 K C -0.022 176.597 176.600 0.032 0.000 1.124 7 K CA -0.052 56.252 56.287 0.028 0.000 1.074 7 K CB 1.771 34.282 32.500 0.019 0.000 1.322 7 K HN 0.683 nan 8.250 nan 0.000 0.532 8 G N 0.517 109.343 108.800 0.045 0.000 2.425 8 G HA2 -0.207 3.753 3.960 0.000 0.000 0.177 8 G HA3 -0.207 3.753 3.960 0.000 0.000 0.177 8 G C 0.121 175.077 174.900 0.094 0.000 0.999 8 G CA -0.421 44.712 45.100 0.056 0.000 0.723 8 G HN 0.379 nan 8.290 nan 0.000 0.491 9 V N 2.280 122.251 119.914 0.095 0.000 5.782 9 V HA -0.193 3.927 4.120 0.000 0.000 0.131 9 V C 1.179 177.384 176.094 0.184 0.000 0.762 9 V CA 1.157 63.530 62.300 0.121 0.000 0.505 9 V CB -1.436 30.440 31.823 0.089 0.000 0.300 9 V HN 0.767 nan 8.190 nan 0.000 0.352 10 F N 5.167 125.133 119.950 0.027 0.000 2.640 10 F HA 0.278 4.805 4.527 0.000 0.000 0.329 10 F C 0.769 176.589 175.800 0.032 0.000 1.224 10 F CA 0.232 58.247 58.000 0.024 0.000 1.373 10 F CB 0.700 39.713 39.000 0.022 0.000 1.129 10 F HN 0.101 nan 8.300 nan 0.000 0.610 11 V N 3.463 123.046 119.914 -0.551 0.000 2.811 11 V HA 0.083 4.203 4.120 0.000 0.000 0.266 11 V C -1.105 174.353 176.094 -1.060 0.000 0.872 11 V CA -1.100 60.864 62.300 -0.561 0.000 0.992 11 V CB 0.339 32.036 31.823 -0.208 0.000 1.016 11 V HN 0.742 nan 8.190 nan 0.000 0.496 12 D N 1.933 121.339 120.400 -1.658 0.000 4.359 12 D HA -0.207 4.433 4.640 0.000 0.000 0.145 12 D C 1.053 177.044 176.300 -0.514 0.000 0.987 12 D CA 1.204 54.513 54.000 -1.152 0.000 0.614 12 D CB 0.492 41.105 40.800 -0.312 0.000 1.131 12 D HN 0.760 nan 8.370 nan 0.000 0.587 13 D N 1.254 121.537 120.400 -0.194 0.000 2.378 13 D HA -0.139 4.501 4.640 0.000 0.000 0.227 13 D C 1.190 177.465 176.300 -0.042 0.000 1.012 13 D CA 0.580 54.546 54.000 -0.057 0.000 0.905 13 D CB 0.214 41.049 40.800 0.058 0.000 0.895 13 D HN 0.456 nan 8.370 nan 0.000 0.532 14 H N -0.378 118.706 119.070 0.024 0.000 2.518 14 H HA -0.067 4.489 4.556 0.000 0.000 0.292 14 H C 1.875 177.221 175.328 0.030 0.000 1.068 14 H CA 1.269 57.347 56.048 0.050 0.000 1.275 14 H CB 0.090 29.906 29.762 0.089 0.000 1.375 14 H HN 0.422 nan 8.280 nan 0.000 0.563 15 L N -2.183 119.095 121.223 0.091 0.000 2.194 15 L HA 0.055 4.395 4.340 0.000 0.000 0.197 15 L C 1.984 178.858 176.870 0.007 0.000 1.106 15 L CA -0.027 54.834 54.840 0.034 0.000 0.785 15 L CB -0.968 41.088 42.059 -0.005 0.000 0.960 15 L HN -0.154 nan 8.230 nan 0.000 0.465 16 L N 1.308 122.522 121.223 -0.015 0.000 2.091 16 L HA -0.332 4.008 4.340 0.000 0.000 0.246 16 L C 2.718 179.588 176.870 0.001 0.000 1.105 16 L CA 2.543 57.377 54.840 -0.010 0.000 0.840 16 L CB -1.753 40.305 42.059 -0.003 0.000 0.938 16 L HN 0.591 nan 8.230 nan 0.000 0.443 17 E N -0.276 119.931 120.200 0.013 0.000 2.110 17 E HA -0.363 3.987 4.350 0.000 0.000 0.225 17 E C 1.929 178.532 176.600 0.005 0.000 1.063 17 E CA 1.995 58.404 56.400 0.014 0.000 0.906 17 E CB -0.649 29.066 29.700 0.026 0.000 0.795 17 E HN 0.370 nan 8.360 nan 0.000 0.479 18 K N 0.640 121.047 120.400 0.012 0.000 1.998 18 K HA -0.236 4.084 4.320 0.000 0.000 0.228 18 K C 2.198 178.778 176.600 -0.035 0.000 1.053 18 K CA 1.990 58.274 56.287 -0.003 0.000 0.988 18 K CB -1.144 31.359 32.500 0.005 0.000 0.735 18 K HN 0.197 nan 8.250 nan 0.000 0.448 19 V N 0.239 120.124 119.914 -0.048 0.000 2.332 19 V HA -0.208 3.912 4.120 0.000 0.000 0.248 19 V C 2.273 178.323 176.094 -0.074 0.000 1.055 19 V CA 2.015 64.261 62.300 -0.091 0.000 1.038 19 V CB -0.432 31.335 31.823 -0.094 0.000 0.651 19 V HN 0.457 nan 8.190 nan 0.000 0.450 20 L N 1.142 122.342 121.223 -0.038 0.000 1.941 20 L HA -0.269 4.071 4.340 0.000 0.000 0.224 20 L C 2.778 179.631 176.870 -0.028 0.000 1.081 20 L CA 3.003 57.829 54.840 -0.024 0.000 0.784 20 L CB -1.099 40.956 42.059 -0.007 0.000 0.894 20 L HN 0.712 nan 8.230 nan 0.000 0.436 21 E N -0.653 119.533 120.200 -0.023 0.000 2.058 21 E HA -0.311 4.039 4.350 0.000 0.000 0.194 21 E C 2.289 178.870 176.600 -0.033 0.000 0.997 21 E CA 1.875 58.263 56.400 -0.021 0.000 0.801 21 E CB -0.952 28.739 29.700 -0.014 0.000 0.746 21 E HN 0.566 nan 8.360 nan 0.000 0.450 22 L N 1.497 122.692 121.223 -0.047 0.000 2.549 22 L HA -0.036 4.304 4.340 0.000 0.000 0.229 22 L C 1.740 178.562 176.870 -0.082 0.000 1.158 22 L CA 0.372 55.174 54.840 -0.063 0.000 0.842 22 L CB -0.258 41.754 42.059 -0.078 0.000 0.952 22 L HN 0.173 nan 8.230 nan 0.000 0.452 23 N N -0.299 118.356 118.700 -0.076 0.000 2.413 23 N HA 0.005 4.745 4.740 0.000 0.000 0.207 23 N C 1.120 176.607 175.510 -0.037 0.000 1.206 23 N CA 0.613 53.620 53.050 -0.072 0.000 0.832 23 N CB 0.422 38.877 38.487 -0.054 0.000 1.037 23 N HN 0.442 nan 8.380 nan 0.000 0.467 24 A N 1.185 123.984 122.820 -0.036 0.000 1.849 24 A HA -0.063 4.257 4.320 0.000 0.000 0.214 24 A C 1.534 179.105 177.584 -0.021 0.000 1.269 24 A CA 0.822 52.845 52.037 -0.023 0.000 0.605 24 A CB -0.276 18.711 19.000 -0.021 0.000 0.937 24 A HN 0.242 nan 8.150 nan 0.000 0.461 25 K N 0.449 120.833 120.400 -0.026 0.000 2.699 25 K HA 0.335 4.655 4.320 0.000 0.000 0.205 25 K C 1.064 177.650 176.600 -0.024 0.000 1.008 25 K CA 0.855 57.128 56.287 -0.023 0.000 1.100 25 K CB -1.107 31.377 32.500 -0.026 0.000 0.878 25 K HN 0.944 nan 8.250 nan 0.000 0.496 26 G N -0.842 107.944 108.800 -0.023 0.000 2.990 26 G HA2 -0.404 3.556 3.960 0.000 0.000 0.225 26 G HA3 -0.404 3.556 3.960 0.000 0.000 0.225 26 G C 0.295 175.172 174.900 -0.037 0.000 1.304 26 G CA 0.535 45.627 45.100 -0.013 0.000 0.816 26 G HN 0.499 nan 8.290 nan 0.000 0.528 27 E N -2.682 117.486 120.200 -0.053 0.000 1.266 27 E HA 0.515 4.865 4.350 0.000 0.000 0.163 27 E C 0.294 176.848 176.600 -0.077 0.000 2.131 27 E CA 0.060 56.407 56.400 -0.089 0.000 1.259 27 E CB 0.084 29.755 29.700 -0.048 0.000 1.317 27 E HN 0.325 nan 8.360 nan 0.000 0.757 28 K N -0.610 119.741 120.400 -0.082 0.000 2.963 28 K HA 0.197 4.517 4.320 0.000 0.000 0.284 28 K C -0.251 176.294 176.600 -0.092 0.000 2.944 28 K CA 0.421 56.663 56.287 -0.075 0.000 1.586 28 K CB 0.616 33.073 32.500 -0.071 0.000 3.161 28 K HN 0.365 nan 8.250 nan 0.000 0.322 29 R N -0.557 119.881 120.500 -0.104 0.000 3.973 29 R HA 0.215 4.555 4.340 0.000 0.000 0.257 29 R C -1.618 174.618 176.300 -0.107 0.000 0.883 29 R CA -0.041 55.987 56.100 -0.119 0.000 0.725 29 R CB -0.316 29.912 30.300 -0.119 0.000 1.834 29 R HN 0.137 nan 8.270 nan 0.000 0.421 30 L N 2.664 123.825 121.223 -0.104 0.000 2.720 30 L HA -0.016 4.324 4.340 0.000 0.000 0.289 30 L C -0.620 176.177 176.870 -0.121 0.000 1.232 30 L CA 0.725 55.502 54.840 -0.104 0.000 0.915 30 L CB 0.149 42.148 42.059 -0.101 0.000 1.184 30 L HN 0.303 nan 8.230 nan 0.000 0.491 31 I N 6.382 126.872 120.570 -0.132 0.000 2.668 31 I HA 0.096 4.266 4.170 0.000 0.000 0.276 31 I C -0.033 175.951 176.117 -0.222 0.000 1.139 31 I CA -0.630 60.585 61.300 -0.143 0.000 1.133 31 I CB 1.124 39.068 38.000 -0.093 0.000 1.327 31 I HN 0.651 nan 8.210 nan 0.000 0.520 32 K N 3.496 123.669 120.400 -0.378 0.000 2.049 32 K HA -0.024 4.296 4.320 0.000 0.000 0.246 32 K C 0.395 176.550 176.600 -0.742 0.000 1.240 32 K CA 0.154 55.987 56.287 -0.757 0.000 1.305 32 K CB -0.967 30.668 32.500 -1.440 0.000 0.861 32 K HN 0.534 nan 8.250 nan 0.000 0.407 33 T N -0.580 113.743 114.554 -0.386 0.000 2.816 33 T HA 0.159 4.509 4.350 0.000 0.000 0.282 33 T C 0.402 174.944 174.700 -0.263 0.000 0.993 33 T CA -0.724 61.248 62.100 -0.212 0.000 0.994 33 T CB 0.900 69.738 68.868 -0.050 0.000 1.025 33 T HN 0.647 nan 8.240 nan 0.000 0.529 34 W N -0.450 120.898 121.300 0.081 0.000 4.332 34 W HA 0.283 4.943 4.660 0.000 0.000 0.205 34 W C 1.422 177.991 176.519 0.083 0.000 0.907 34 W CA -0.214 57.182 57.345 0.085 0.000 2.184 34 W CB -0.454 28.987 29.460 -0.032 0.000 0.933 34 W HN 0.573 nan 8.180 nan 0.000 0.867 35 S N 3.572 119.460 115.700 0.314 0.000 3.455 35 S HA 0.037 4.507 4.470 0.000 0.000 0.288 35 S C 1.147 175.845 174.600 0.164 0.000 1.231 35 S CA -0.058 58.298 58.200 0.261 0.000 1.031 35 S CB -0.438 62.992 63.200 0.383 0.000 1.570 35 S HN 0.218 nan 8.310 nan 0.000 0.519 36 R N 2.921 123.509 120.500 0.146 0.000 2.334 36 R HA 0.245 4.585 4.340 0.000 0.000 0.216 36 R C 0.743 177.095 176.300 0.087 0.000 0.905 36 R CA -0.487 55.675 56.100 0.102 0.000 1.064 36 R CB -0.047 30.321 30.300 0.113 0.000 1.046 36 R HN 0.275 nan 8.270 nan 0.000 0.508 37 R N 1.962 122.513 120.500 0.085 0.000 2.339 37 R HA 0.030 4.370 4.340 0.000 0.000 0.199 37 R C 1.023 177.336 176.300 0.023 0.000 1.018 37 R CA 0.548 56.692 56.100 0.072 0.000 1.036 37 R CB -0.320 30.035 30.300 0.092 0.000 0.899 37 R HN 0.410 nan 8.270 nan 0.000 0.473 38 S N -0.405 115.278 115.700 -0.029 0.000 2.602 38 S HA 0.132 4.602 4.470 0.000 0.000 0.257 38 S C 0.275 174.856 174.600 -0.031 0.000 1.250 38 S CA -0.111 58.017 58.200 -0.120 0.000 0.986 38 S CB 0.957 64.060 63.200 -0.162 0.000 1.040 38 S HN 0.080 nan 8.310 nan 0.000 0.562 39 T N 1.443 115.967 114.554 -0.050 0.000 3.064 39 T HA 0.399 4.749 4.350 0.000 0.000 0.367 39 T C 0.005 174.688 174.700 -0.028 0.000 1.202 39 T CA -0.412 61.694 62.100 0.011 0.000 1.133 39 T CB -0.411 68.474 68.868 0.029 0.000 1.074 39 T HN 0.541 nan 8.240 nan 0.000 0.519 40 I N 3.242 123.790 120.570 -0.037 0.000 3.017 40 I HA 0.068 4.238 4.170 0.000 0.000 0.310 40 I C 0.734 176.795 176.117 -0.093 0.000 1.220 40 I CA 0.396 61.641 61.300 -0.091 0.000 1.450 40 I CB -0.080 37.810 38.000 -0.184 0.000 1.317 40 I HN 0.308 nan 8.210 nan 0.000 0.570 41 V N 1.754 121.621 119.914 -0.079 0.000 3.130 41 V HA 0.527 4.647 4.120 0.000 0.000 0.308 41 V C -2.399 173.666 176.094 -0.048 0.000 1.413 41 V CA -1.715 60.544 62.300 -0.069 0.000 1.053 41 V CB 0.536 32.336 31.823 -0.038 0.000 1.075 41 V HN 0.493 nan 8.190 nan 0.000 0.465 42 P HA -0.354 nan 4.420 nan 0.000 0.260 42 P C 1.472 178.772 177.300 -0.001 0.000 0.829 42 P CA 2.345 65.435 63.100 -0.018 0.000 1.087 42 P CB -0.254 31.444 31.700 -0.003 0.000 0.816 43 E N 0.118 120.337 120.200 0.031 0.000 2.352 43 E HA -0.250 4.100 4.350 0.000 0.000 0.203 43 E C 1.638 178.350 176.600 0.186 0.000 1.024 43 E CA 1.911 58.365 56.400 0.090 0.000 0.842 43 E CB -0.886 28.870 29.700 0.093 0.000 0.753 43 E HN 0.412 nan 8.360 nan 0.000 0.508 44 M N 0.470 120.142 119.600 0.120 0.000 2.446 44 M HA -0.071 4.409 4.480 0.000 0.000 0.263 44 M C 0.659 176.932 176.300 -0.044 0.000 1.066 44 M CA 0.339 55.757 55.300 0.197 0.000 1.087 44 M CB -0.074 32.555 32.600 0.048 0.000 1.406 44 M HN -0.178 nan 8.290 nan 0.000 0.459 45 V N 2.437 122.267 119.914 -0.140 0.000 2.536 45 V HA 0.026 4.146 4.120 0.000 0.000 0.287 45 V C 1.042 176.867 176.094 -0.449 0.000 0.979 45 V CA 0.863 63.029 62.300 -0.224 0.000 1.161 45 V CB -1.661 30.080 31.823 -0.136 0.000 0.915 45 V HN 0.757 nan 8.190 nan 0.000 0.467 46 G N 4.237 112.827 108.800 -0.349 0.000 2.799 46 G HA2 -0.145 3.815 3.960 0.000 0.000 0.271 46 G HA3 -0.145 3.815 3.960 0.000 0.000 0.271 46 G C -0.394 174.336 174.900 -0.284 0.000 1.067 46 G CA -0.210 44.797 45.100 -0.154 0.000 1.251 46 G HN 0.927 nan 8.290 nan 0.000 0.560 47 H N -0.870 118.387 119.070 0.312 0.000 2.928 47 H HA 0.746 5.302 4.556 0.000 0.000 0.285 47 H C -0.246 175.071 175.328 -0.020 0.000 1.438 47 H CA 0.002 56.061 56.048 0.018 0.000 1.176 47 H CB 1.409 31.165 29.762 -0.011 0.000 1.864 47 H HN 0.380 nan 8.280 nan 0.000 0.567 48 T N 2.050 116.616 114.554 0.020 0.000 2.881 48 T HA 0.641 4.991 4.350 0.000 0.000 0.290 48 T C 0.049 174.729 174.700 -0.032 0.000 1.000 48 T CA -0.734 61.349 62.100 -0.029 0.000 0.978 48 T CB 1.018 69.802 68.868 -0.140 0.000 0.997 48 T HN 0.534 nan 8.240 nan 0.000 0.443 49 I N -1.054 119.503 120.570 -0.022 0.000 2.752 49 I HA 0.863 5.033 4.170 0.000 0.000 0.295 49 I C -0.492 175.592 176.117 -0.054 0.000 1.219 49 I CA -1.630 59.636 61.300 -0.058 0.000 1.030 49 I CB 1.999 39.970 38.000 -0.048 0.000 1.259 49 I HN 0.659 nan 8.210 nan 0.000 0.423 50 A N 5.748 128.497 122.820 -0.118 0.000 2.922 50 A HA 0.557 4.877 4.320 0.000 0.000 0.298 50 A C 0.142 177.757 177.584 0.053 0.000 1.588 50 A CA -0.428 51.578 52.037 -0.051 0.000 1.288 50 A CB -0.663 18.229 19.000 -0.180 0.000 1.130 50 A HN 0.571 nan 8.150 nan 0.000 0.557 51 V N 2.340 122.283 119.914 0.049 0.000 2.617 51 V HA -0.097 4.023 4.120 0.000 0.000 0.304 51 V C 0.141 176.289 176.094 0.090 0.000 1.040 51 V CA 0.463 62.796 62.300 0.055 0.000 1.149 51 V CB -0.298 31.561 31.823 0.060 0.000 0.914 51 V HN 0.662 nan 8.190 nan 0.000 0.487 52 Y N 5.413 125.653 120.300 -0.101 0.000 2.341 52 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 52 Y C 0.902 176.756 175.900 -0.077 0.000 0.997 52 Y CA -1.363 56.608 58.100 -0.214 0.000 1.149 52 Y CB 1.055 39.231 38.460 -0.474 0.000 1.171 52 Y HN 0.807 nan 8.280 nan 0.000 0.494 53 N N 2.570 120.850 118.700 -0.700 0.000 2.321 53 N HA 0.358 5.098 4.740 0.000 0.000 0.242 53 N C 0.812 176.017 175.510 -0.508 0.000 1.141 53 N CA 0.312 53.101 53.050 -0.435 0.000 0.864 53 N CB 1.028 39.367 38.487 -0.247 0.000 1.100 53 N HN 0.851 nan 8.380 nan 0.000 0.510 54 G N 0.445 108.705 108.800 -0.899 0.000 2.391 54 G HA2 -0.286 3.674 3.960 0.000 0.000 0.204 54 G HA3 -0.286 3.674 3.960 0.000 0.000 0.204 54 G C 0.585 175.314 174.900 -0.286 0.000 1.012 54 G CA 0.240 45.126 45.100 -0.357 0.000 0.651 54 G HN 0.439 nan 8.290 nan 0.000 0.494 55 K N -0.818 119.226 120.400 -0.595 0.000 2.600 55 K HA 0.240 4.560 4.320 0.000 0.000 0.210 55 K C -0.285 176.264 176.600 -0.085 0.000 1.650 55 K CA 0.043 56.293 56.287 -0.061 0.000 1.024 55 K CB 0.425 32.908 32.500 -0.029 0.000 1.370 55 K HN 0.223 nan 8.250 nan 0.000 0.619 56 Q N 0.185 119.673 119.800 -0.519 0.000 2.387 56 Q HA 0.300 4.640 4.340 0.000 0.000 0.273 56 Q C -1.215 174.663 176.000 -0.204 0.000 1.089 56 Q CA -0.473 55.192 55.803 -0.229 0.000 0.824 56 Q CB 1.600 30.247 28.738 -0.151 0.000 1.367 56 Q HN 0.158 nan 8.270 nan 0.000 0.443 57 H N 1.051 120.168 119.070 0.079 0.000 2.572 57 H HA 0.260 4.816 4.556 0.000 0.000 0.248 57 H C -0.434 174.880 175.328 -0.022 0.000 1.397 57 H CA -0.411 55.653 56.048 0.026 0.000 1.319 57 H CB 0.107 29.860 29.762 -0.014 0.000 1.452 57 H HN 0.276 nan 8.280 nan 0.000 0.535 58 V N 2.121 122.090 119.914 0.092 0.000 2.421 58 V HA 0.218 4.338 4.120 0.000 0.000 0.271 58 V C -2.228 173.895 176.094 0.048 0.000 1.031 58 V CA -1.704 60.627 62.300 0.051 0.000 1.032 58 V CB 0.715 32.557 31.823 0.030 0.000 1.009 58 V HN 0.338 nan 8.190 nan 0.000 0.477 59 P HA 0.204 nan 4.420 nan 0.000 0.256 59 P C -0.066 177.263 177.300 0.048 0.000 1.688 59 P CA 0.039 63.150 63.100 0.017 0.000 1.162 59 P CB 0.550 32.253 31.700 0.005 0.000 1.870 60 V N 4.481 124.431 119.914 0.059 0.000 2.649 60 V HA 0.140 4.260 4.120 0.000 0.000 0.292 60 V C 0.216 176.395 176.094 0.143 0.000 1.055 60 V CA -0.446 61.912 62.300 0.097 0.000 1.023 60 V CB 0.709 32.585 31.823 0.089 0.000 0.992 60 V HN 0.410 nan 8.190 nan 0.000 0.480 61 Y N 5.026 125.325 120.300 -0.002 0.000 2.350 61 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 61 Y C -0.300 175.577 175.900 -0.038 0.000 0.961 61 Y CA -0.986 57.104 58.100 -0.016 0.000 1.100 61 Y CB 1.637 40.094 38.460 -0.006 0.000 1.179 61 Y HN 0.631 nan 8.280 nan 0.000 0.454 62 I N 4.117 124.805 120.570 0.197 0.000 3.062 62 I HA 0.569 4.739 4.170 0.000 0.000 0.316 62 I C -0.844 175.126 176.117 -0.245 0.000 1.041 62 I CA -0.287 60.948 61.300 -0.108 0.000 1.069 62 I CB 2.240 40.155 38.000 -0.142 0.000 1.300 62 I HN 0.711 nan 8.210 nan 0.000 0.518 63 T N 2.229 116.658 114.554 -0.208 0.000 2.840 63 T HA 0.162 4.512 4.350 0.000 0.000 0.317 63 T C -0.019 174.607 174.700 -0.123 0.000 1.401 63 T CA -0.338 61.646 62.100 -0.194 0.000 1.028 63 T CB 1.689 70.425 68.868 -0.219 0.000 1.317 63 T HN 0.804 nan 8.240 nan 0.000 0.495 64 E N 1.868 122.005 120.200 -0.105 0.000 2.359 64 E HA -0.394 3.956 4.350 0.000 0.000 0.220 64 E C 1.418 177.985 176.600 -0.056 0.000 0.833 64 E CA 2.601 58.957 56.400 -0.074 0.000 0.939 64 E CB -0.305 29.364 29.700 -0.052 0.000 0.992 64 E HN 0.771 nan 8.360 nan 0.000 0.538 65 N N 1.088 119.777 118.700 -0.018 0.000 2.659 65 N HA -0.224 4.516 4.740 0.000 0.000 0.199 65 N C 1.648 177.223 175.510 0.108 0.000 1.116 65 N CA 2.127 55.197 53.050 0.034 0.000 0.940 65 N CB -0.647 37.868 38.487 0.047 0.000 0.962 65 N HN 0.559 nan 8.380 nan 0.000 0.451 66 M N -3.275 116.367 119.600 0.070 0.000 2.300 66 M HA 0.247 4.727 4.480 0.000 0.000 0.313 66 M C 0.673 176.957 176.300 -0.027 0.000 0.988 66 M CA -0.191 55.242 55.300 0.222 0.000 1.012 66 M CB 0.381 33.139 32.600 0.264 0.000 1.586 66 M HN -0.145 nan 8.290 nan 0.000 0.562 67 V N 1.945 121.745 119.914 -0.190 0.000 2.221 67 V HA -0.050 4.070 4.120 0.000 0.000 0.242 67 V C 2.087 177.985 176.094 -0.327 0.000 1.041 67 V CA 2.183 64.332 62.300 -0.253 0.000 0.995 67 V CB -1.532 30.184 31.823 -0.178 0.000 0.635 67 V HN 0.675 nan 8.190 nan 0.000 0.448 68 G N 1.751 110.297 108.800 -0.423 0.000 3.100 68 G HA2 0.037 3.997 3.960 0.000 0.000 0.246 68 G HA3 0.037 3.997 3.960 0.000 0.000 0.246 68 G C 0.037 174.695 174.900 -0.403 0.000 0.898 68 G CA 0.138 45.012 45.100 -0.377 0.000 1.934 68 G HN 0.610 nan 8.290 nan 0.000 0.600 69 H N -0.715 118.418 119.070 0.104 0.000 2.865 69 H HA 0.214 4.770 4.556 0.000 0.000 0.362 69 H C -0.140 175.338 175.328 0.250 0.000 1.114 69 H CA -1.322 54.861 56.048 0.224 0.000 1.208 69 H CB 1.448 31.467 29.762 0.427 0.000 1.727 69 H HN 0.221 nan 8.280 nan 0.000 0.534 70 K N 4.285 124.873 120.400 0.313 0.000 1.893 70 K HA -0.081 4.239 4.320 0.000 0.000 0.231 70 K C 0.842 177.605 176.600 0.271 0.000 1.196 70 K CA 0.009 56.425 56.287 0.213 0.000 1.339 70 K CB -0.666 31.924 32.500 0.149 0.000 0.907 70 K HN 0.567 nan 8.250 nan 0.000 0.351 71 L N 2.559 123.902 121.223 0.201 0.000 2.402 71 L HA -0.449 3.891 4.340 0.000 0.000 0.240 71 L C 2.258 179.322 176.870 0.322 0.000 1.135 71 L CA 1.990 56.942 54.840 0.186 0.000 0.830 71 L CB -1.673 40.435 42.059 0.082 0.000 0.988 71 L HN 0.952 nan 8.230 nan 0.000 0.428 72 G N -0.366 108.554 108.800 0.201 0.000 2.740 72 G HA2 -0.375 3.585 3.960 0.000 0.000 0.224 72 G HA3 -0.375 3.585 3.960 0.000 0.000 0.224 72 G C 1.064 176.058 174.900 0.157 0.000 1.156 72 G CA 1.541 46.734 45.100 0.156 0.000 0.766 72 G HN 0.712 nan 8.290 nan 0.000 0.623 73 E N -0.127 120.155 120.200 0.137 0.000 2.492 73 E HA -0.066 4.284 4.350 0.000 0.000 0.204 73 E C 0.918 177.336 176.600 -0.303 0.000 1.073 73 E CA 0.518 56.857 56.400 -0.102 0.000 0.887 73 E CB -0.230 29.328 29.700 -0.236 0.000 0.813 73 E HN 0.646 nan 8.360 nan 0.000 0.562 74 F N 0.003 119.965 119.950 0.021 0.000 2.654 74 F HA 0.400 4.927 4.527 0.000 0.000 0.303 74 F C 0.417 176.222 175.800 0.009 0.000 1.099 74 F CA -0.575 57.437 58.000 0.019 0.000 1.270 74 F CB 0.903 39.922 39.000 0.032 0.000 1.024 74 F HN -0.136 nan 8.300 nan 0.000 0.548 75 A N 1.692 124.591 122.820 0.133 0.000 2.411 75 A HA 0.637 4.957 4.320 0.000 0.000 0.285 75 A C -2.399 175.190 177.584 0.010 0.000 1.129 75 A CA -1.387 50.687 52.037 0.062 0.000 0.736 75 A CB 0.618 19.648 19.000 0.050 0.000 1.186 75 A HN -0.072 nan 8.150 nan 0.000 0.445 76 P HA 0.092 nan 4.420 nan 0.000 0.271 76 P C 0.408 177.686 177.300 -0.037 0.000 1.233 76 P CA 0.351 63.438 63.100 -0.023 0.000 0.795 76 P CB 0.965 32.652 31.700 -0.020 0.000 0.936 77 T N -1.799 112.736 114.554 -0.031 0.000 3.174 77 T HA 0.087 4.437 4.350 0.000 0.000 0.252 77 T C 1.170 175.851 174.700 -0.030 0.000 0.984 77 T CA 0.020 62.096 62.100 -0.040 0.000 1.113 77 T CB 0.127 68.978 68.868 -0.027 0.000 1.088 77 T HN 0.474 nan 8.240 nan 0.000 0.442 78 R N 0.563 121.057 120.500 -0.010 0.000 2.568 78 R HA 0.617 4.957 4.340 0.000 0.000 0.206 78 R C -0.368 175.940 176.300 0.013 0.000 1.178 78 R CA -0.253 55.850 56.100 0.006 0.000 1.040 78 R CB -0.590 29.722 30.300 0.021 0.000 1.562 78 R HN 0.186 nan 8.270 nan 0.000 0.512 79 T N -0.293 114.285 114.554 0.040 0.000 4.843 79 T HA 0.033 4.383 4.350 0.000 0.000 0.225 79 T C -1.156 173.586 174.700 0.069 0.000 0.923 79 T CA -0.496 61.625 62.100 0.034 0.000 1.212 79 T CB -0.750 68.123 68.868 0.008 0.000 0.775 79 T HN 0.515 nan 8.240 nan 0.000 0.499 80 Y N 3.249 123.540 120.300 -0.016 0.000 2.459 80 Y HA 0.493 5.043 4.550 0.000 0.000 0.349 80 Y C 0.986 176.878 175.900 -0.012 0.000 1.266 80 Y CA -0.146 57.946 58.100 -0.013 0.000 1.483 80 Y CB 0.449 38.901 38.460 -0.014 0.000 1.362 80 Y HN 0.640 nan 8.280 nan 0.000 0.628 81 R N 0.000 120.126 120.500 -0.624 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.682 56.100 -0.697 0.000 0.921 81 R CB 0.000 29.453 30.300 -1.411 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535