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 3n59_1_V DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 I N 2.925 123.495 120.570 -0.001 0.000 2.336 4 I HA 0.735 4.905 4.170 0.000 0.000 0.292 4 I C -0.075 176.039 176.117 -0.004 0.000 0.991 4 I CA -1.359 59.937 61.300 -0.007 0.000 1.227 4 I CB 1.747 39.741 38.000 -0.011 0.000 1.366 4 I HN 0.460 nan 8.210 nan 0.000 0.466 5 V N 6.077 125.985 119.914 -0.009 0.000 2.384 5 V HA 0.300 4.420 4.120 0.000 0.000 0.287 5 V C -0.113 175.968 176.094 -0.021 0.000 1.020 5 V CA -0.829 61.470 62.300 -0.003 0.000 0.850 5 V CB 1.444 33.273 31.823 0.011 0.000 0.987 5 V HN 0.632 nan 8.190 nan 0.000 0.436 6 N N 3.703 122.391 118.700 -0.021 0.000 2.408 6 N HA 0.307 5.047 4.740 0.000 0.000 0.257 6 N C -0.609 174.884 175.510 -0.029 0.000 1.064 6 N CA -0.149 52.872 53.050 -0.049 0.000 0.952 6 N CB 2.082 40.541 38.487 -0.046 0.000 1.093 6 N HN 0.400 nan 8.380 nan 0.000 0.490 7 V N 4.693 124.574 119.914 -0.054 0.000 2.318 7 V HA 0.406 4.526 4.120 0.000 0.000 0.271 7 V C 0.408 176.482 176.094 -0.033 0.000 1.030 7 V CA -0.540 61.753 62.300 -0.012 0.000 0.844 7 V CB 0.343 32.146 31.823 -0.033 0.000 1.015 7 V HN 0.457 nan 8.190 nan 0.000 0.460 8 I N 5.094 125.686 120.570 0.036 0.000 2.389 8 I HA 0.489 4.659 4.170 0.000 0.000 0.288 8 I C -0.372 175.828 176.117 0.138 0.000 0.999 8 I CA -0.388 60.954 61.300 0.070 0.000 1.129 8 I CB 1.726 39.800 38.000 0.124 0.000 1.288 8 I HN 0.472 nan 8.210 nan 0.000 0.444 9 N N 4.121 122.920 118.700 0.166 0.000 2.372 9 N HA 0.507 5.247 4.740 0.000 0.000 0.291 9 N C 0.071 175.670 175.510 0.147 0.000 1.024 9 N CA -0.296 52.854 53.050 0.167 0.000 0.873 9 N CB 2.322 40.928 38.487 0.197 0.000 1.206 9 N HN 0.749 nan 8.380 nan 0.000 0.486 10 G N 1.165 110.026 108.800 0.101 0.000 2.531 10 G HA2 0.386 4.346 3.960 0.000 0.000 0.253 10 G HA3 0.386 4.346 3.960 0.000 0.000 0.253 10 G C -2.537 172.392 174.900 0.047 0.000 1.439 10 G CA -1.081 44.061 45.100 0.069 0.000 1.056 10 G HN 0.294 nan 8.290 nan 0.000 0.555 11 P HA 0.059 nan 4.420 nan 0.000 0.265 11 P C -0.047 177.273 177.300 0.035 0.000 1.187 11 P CA 0.358 63.473 63.100 0.025 0.000 0.766 11 P CB 0.367 32.083 31.700 0.027 0.000 0.820 12 N N 0.140 118.853 118.700 0.021 0.000 2.936 12 N HA -0.186 4.554 4.740 0.000 0.000 0.236 12 N C 0.594 176.122 175.510 0.030 0.000 0.930 12 N CA 0.929 53.996 53.050 0.028 0.000 0.966 12 N CB -1.745 36.771 38.487 0.048 0.000 1.090 12 N HN 0.367 nan 8.380 nan 0.000 0.592 13 L N 0.075 121.311 121.223 0.022 0.000 2.509 13 L HA 0.154 4.494 4.340 0.000 0.000 0.222 13 L C 2.265 179.110 176.870 -0.040 0.000 1.123 13 L CA 1.010 55.875 54.840 0.041 0.000 0.856 13 L CB -0.004 42.109 42.059 0.090 0.000 0.985 13 L HN 0.276 nan 8.230 nan 0.000 0.456 14 G N -0.636 108.078 108.800 -0.143 0.000 2.744 14 G HA2 -0.102 3.858 3.960 0.000 0.000 0.211 14 G HA3 -0.102 3.858 3.960 0.000 0.000 0.211 14 G C 1.422 176.296 174.900 -0.044 0.000 1.143 14 G CA -0.110 44.864 45.100 -0.209 0.000 0.788 14 G HN 0.122 nan 8.290 nan 0.000 0.534 15 R N -0.015 120.483 120.500 -0.004 0.000 2.426 15 R HA 0.284 4.624 4.340 0.000 0.000 0.263 15 R C 0.314 176.640 176.300 0.044 0.000 0.961 15 R CA -0.370 55.743 56.100 0.021 0.000 1.086 15 R CB -0.255 30.057 30.300 0.021 0.000 1.186 15 R HN 0.302 nan 8.270 nan 0.000 0.537 16 L N 0.262 121.525 121.223 0.066 0.000 2.456 16 L HA 0.092 4.432 4.340 0.000 0.000 0.272 16 L C 1.275 178.181 176.870 0.060 0.000 1.189 16 L CA 0.860 55.746 54.840 0.077 0.000 0.846 16 L CB 0.469 42.593 42.059 0.108 0.000 1.111 16 L HN 0.488 nan 8.230 nan 0.000 0.475 17 G N 2.104 110.934 108.800 0.050 0.000 2.147 17 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 17 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 17 G C 0.066 174.986 174.900 0.032 0.000 1.005 17 G CA 0.528 45.651 45.100 0.038 0.000 0.713 17 G HN 0.821 nan 8.290 nan 0.000 0.515 26 G N -1.814 107.003 108.800 0.028 0.000 3.898 26 G HA2 0.124 4.084 3.960 0.000 0.000 0.196 26 G HA3 0.124 4.084 3.960 0.000 0.000 0.196 26 G C 0.236 175.149 174.900 0.021 0.000 1.322 26 G CA 0.937 46.050 45.100 0.023 0.000 0.942 26 G HN 1.477 nan 8.290 nan 0.000 0.400 27 T N 3.085 117.654 114.554 0.025 0.000 2.767 27 T HA 0.564 4.914 4.350 0.000 0.000 0.288 27 T C 0.664 175.378 174.700 0.023 0.000 0.963 27 T CA 0.457 62.567 62.100 0.016 0.000 1.019 27 T CB 1.525 70.399 68.868 0.011 0.000 0.923 27 T HN 0.829 nan 8.240 nan 0.000 0.468 28 T N -0.128 114.437 114.554 0.018 0.000 2.754 28 T HA 0.152 4.502 4.350 0.000 0.000 0.286 28 T C 1.213 175.934 174.700 0.036 0.000 0.997 28 T CA -0.607 61.516 62.100 0.038 0.000 0.982 28 T CB 0.675 69.563 68.868 0.034 0.000 1.027 28 T HN 0.685 nan 8.240 nan 0.000 0.529 29 H N 0.116 119.172 119.070 -0.024 0.000 2.428 29 H HA -0.068 4.488 4.556 0.000 0.000 0.296 29 H C 1.147 176.441 175.328 -0.057 0.000 1.062 29 H CA 1.635 57.655 56.048 -0.046 0.000 1.350 29 H CB 0.006 29.749 29.762 -0.032 0.000 1.403 29 H HN 0.647 nan 8.280 nan 0.000 0.533 30 D N 0.779 121.188 120.400 0.014 0.000 2.117 30 D HA -0.135 4.505 4.640 0.000 0.000 0.197 30 D C 2.003 178.250 176.300 -0.090 0.000 0.987 30 D CA 1.003 54.983 54.000 -0.033 0.000 0.829 30 D CB -0.190 40.614 40.800 0.007 0.000 0.961 30 D HN 0.579 nan 8.370 nan 0.000 0.460 31 E N -0.049 120.108 120.200 -0.072 0.000 2.150 31 E HA -0.113 4.237 4.350 0.000 0.000 0.193 31 E C 2.042 178.569 176.600 -0.121 0.000 0.985 31 E CA 0.062 56.417 56.400 -0.075 0.000 0.814 31 E CB 0.016 29.691 29.700 -0.042 0.000 0.752 31 E HN 0.091 nan 8.360 nan 0.000 0.466 32 L N 0.548 121.658 121.223 -0.188 0.000 2.056 32 L HA -0.154 4.186 4.340 0.000 0.000 0.207 32 L C 2.150 178.829 176.870 -0.318 0.000 1.078 32 L CA 1.299 55.974 54.840 -0.275 0.000 0.749 32 L CB -0.202 41.620 42.059 -0.395 0.000 0.901 32 L HN -0.058 nan 8.230 nan 0.000 0.433 33 V N 0.051 119.755 119.914 -0.351 0.000 2.343 33 V HA -0.298 3.822 4.120 0.000 0.000 0.247 33 V C 2.789 178.785 176.094 -0.164 0.000 1.051 33 V CA 1.615 63.754 62.300 -0.269 0.000 1.036 33 V CB -1.461 30.224 31.823 -0.230 0.000 0.654 33 V HN 0.600 nan 8.190 nan 0.000 0.451 34 A N -0.305 122.436 122.820 -0.130 0.000 1.902 34 A HA -0.150 4.170 4.320 0.000 0.000 0.217 34 A C 2.227 179.766 177.584 -0.076 0.000 1.181 34 A CA 1.797 53.783 52.037 -0.085 0.000 0.623 34 A CB -0.510 18.451 19.000 -0.065 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.443 35 L N -0.794 120.377 121.223 -0.087 0.000 2.109 35 L HA -0.111 4.229 4.340 0.000 0.000 0.207 35 L C 2.430 179.263 176.870 -0.062 0.000 1.086 35 L CA 0.970 55.772 54.840 -0.064 0.000 0.760 35 L CB -0.350 41.674 42.059 -0.057 0.000 0.910 35 L HN 0.376 nan 8.230 nan 0.000 0.437 36 I N -0.472 120.040 120.570 -0.097 0.000 2.233 36 I HA -0.246 3.924 4.170 0.000 0.000 0.243 36 I C 2.353 178.434 176.117 -0.061 0.000 1.093 36 I CA 1.251 62.501 61.300 -0.083 0.000 1.380 36 I CB -0.188 37.727 38.000 -0.143 0.000 1.067 36 I HN 0.233 nan 8.210 nan 0.000 0.413 37 E N 0.352 120.508 120.200 -0.073 0.000 2.153 37 E HA -0.235 4.115 4.350 0.000 0.000 0.194 37 E C 2.268 178.845 176.600 -0.038 0.000 0.988 37 E CA 0.735 57.102 56.400 -0.055 0.000 0.811 37 E CB -0.083 29.580 29.700 -0.061 0.000 0.746 37 E HN 0.310 nan 8.360 nan 0.000 0.466 38 R N 0.934 121.412 120.500 -0.037 0.000 2.073 38 R HA -0.190 4.150 4.340 0.000 0.000 0.234 38 R C 2.058 178.348 176.300 -0.017 0.000 1.134 38 R CA 1.562 57.647 56.100 -0.025 0.000 0.952 38 R CB 0.024 30.309 30.300 -0.025 0.000 0.850 38 R HN 0.008 nan 8.270 nan 0.000 0.433 39 E N -0.110 120.081 120.200 -0.015 0.000 2.152 39 E HA -0.056 4.294 4.350 0.000 0.000 0.192 39 E C 1.625 178.224 176.600 -0.002 0.000 0.983 39 E CA 1.237 57.635 56.400 -0.003 0.000 0.818 39 E CB -0.015 29.688 29.700 0.006 0.000 0.758 39 E HN 0.432 nan 8.360 nan 0.000 0.467 40 A N 0.681 123.497 122.820 -0.008 0.000 1.898 40 A HA -0.059 4.261 4.320 0.000 0.000 0.216 40 A C 2.398 179.977 177.584 -0.008 0.000 1.181 40 A CA 1.809 53.842 52.037 -0.007 0.000 0.620 40 A CB -0.929 18.062 19.000 -0.015 0.000 0.819 40 A HN 0.350 nan 8.150 nan 0.000 0.442 41 A N -0.148 122.664 122.820 -0.013 0.000 1.933 41 A HA -0.167 4.153 4.320 0.000 0.000 0.218 41 A C 1.820 179.399 177.584 -0.008 0.000 1.175 41 A CA 1.594 53.623 52.037 -0.012 0.000 0.628 41 A CB -0.521 18.471 19.000 -0.015 0.000 0.814 41 A HN 0.634 nan 8.150 nan 0.000 0.444 42 E N -0.830 119.366 120.200 -0.007 0.000 2.478 42 E HA 0.015 4.365 4.350 0.000 0.000 0.198 42 E C 0.936 177.534 176.600 -0.002 0.000 1.046 42 E CA 0.448 56.846 56.400 -0.004 0.000 0.870 42 E CB -0.067 29.632 29.700 -0.002 0.000 0.818 42 E HN 0.623 nan 8.360 nan 0.000 0.527 43 L N -1.258 119.964 121.223 -0.002 0.000 2.858 43 L HA 0.278 4.618 4.340 0.000 0.000 0.251 43 L C 1.007 177.875 176.870 -0.003 0.000 1.149 43 L CA 0.039 54.879 54.840 -0.000 0.000 0.955 43 L CB 0.904 42.966 42.059 0.005 0.000 1.289 43 L HN 0.140 nan 8.230 nan 0.000 0.542 44 G N 1.287 110.084 108.800 -0.005 0.000 2.182 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 44 G C -0.263 174.634 174.900 -0.006 0.000 1.042 44 G CA -0.001 45.095 45.100 -0.006 0.000 0.775 44 G HN 0.204 nan 8.290 nan 0.000 0.501 45 L N -1.146 120.074 121.223 -0.006 0.000 2.341 45 L HA 0.705 5.045 4.340 0.000 0.000 0.267 45 L C 0.289 177.152 176.870 -0.011 0.000 1.009 45 L CA -1.148 53.689 54.840 -0.005 0.000 0.819 45 L CB 2.227 44.286 42.059 0.000 0.000 1.323 45 L HN 0.055 nan 8.230 nan 0.000 0.425 46 K N 1.736 122.127 120.400 -0.014 0.000 2.389 46 K HA 0.663 4.983 4.320 0.000 0.000 0.261 46 K C -0.905 175.678 176.600 -0.028 0.000 1.014 46 K CA -0.442 55.832 56.287 -0.022 0.000 0.920 46 K CB 1.492 33.979 32.500 -0.022 0.000 1.149 46 K HN 0.731 nan 8.250 nan 0.000 0.444 47 A N 3.789 126.587 122.820 -0.036 0.000 2.276 47 A HA 0.365 4.685 4.320 0.000 0.000 0.300 47 A C -0.494 177.048 177.584 -0.071 0.000 1.235 47 A CA -0.603 51.406 52.037 -0.047 0.000 0.867 47 A CB 0.764 19.736 19.000 -0.046 0.000 1.137 47 A HN 0.474 nan 8.150 nan 0.000 0.527 48 V N 4.621 124.483 119.914 -0.086 0.000 2.318 48 V HA 0.243 4.363 4.120 0.000 0.000 0.271 48 V C -0.127 175.868 176.094 -0.165 0.000 1.030 48 V CA -0.390 61.835 62.300 -0.125 0.000 0.844 48 V CB 0.950 32.691 31.823 -0.135 0.000 1.015 48 V HN 0.589 nan 8.190 nan 0.000 0.460 49 V N 6.547 126.360 119.914 -0.168 0.000 2.364 49 V HA 0.554 4.674 4.120 0.000 0.000 0.272 49 V C 0.250 176.220 176.094 -0.207 0.000 1.036 49 V CA -0.552 61.641 62.300 -0.179 0.000 0.880 49 V CB 0.944 32.654 31.823 -0.189 0.000 0.991 49 V HN 0.803 nan 8.190 nan 0.000 0.460 50 R N 3.352 123.684 120.500 -0.280 0.000 2.686 50 R HA 0.616 4.956 4.340 0.000 0.000 0.283 50 R C -1.180 175.023 176.300 -0.161 0.000 0.978 50 R CA -0.768 55.063 56.100 -0.448 0.000 0.897 50 R CB 2.622 32.134 30.300 -1.312 0.000 1.192 50 R HN 0.636 nan 8.270 nan 0.000 0.457 51 Q N 1.492 121.331 119.800 0.064 0.000 2.359 51 Q HA 0.504 4.844 4.340 0.000 0.000 0.274 51 Q C -1.714 174.497 176.000 0.351 0.000 1.074 51 Q CA -0.270 55.643 55.803 0.182 0.000 0.810 51 Q CB 2.680 31.300 28.738 -0.196 0.000 1.342 51 Q HN 0.618 nan 8.270 nan 0.000 0.427 52 S N 1.938 117.794 115.700 0.260 0.000 2.537 52 S HA 0.320 4.790 4.470 0.000 0.000 0.271 52 S C -0.866 173.740 174.600 0.011 0.000 1.148 52 S CA -0.431 57.822 58.200 0.088 0.000 0.868 52 S CB 1.098 64.237 63.200 -0.102 0.000 1.115 52 S HN 0.600 nan 8.310 nan 0.000 0.461 53 D N 1.482 121.869 120.400 -0.021 0.000 2.349 53 D HA 0.139 4.779 4.640 0.000 0.000 0.215 53 D C 0.434 176.706 176.300 -0.046 0.000 1.016 53 D CA 0.570 54.556 54.000 -0.024 0.000 0.870 53 D CB 0.389 41.177 40.800 -0.020 0.000 0.917 53 D HN 0.302 nan 8.370 nan 0.000 0.524 54 S N 0.433 116.081 115.700 -0.086 0.000 2.452 54 S HA 0.062 4.532 4.470 0.000 0.000 0.284 54 S C 1.134 175.653 174.600 -0.136 0.000 1.171 54 S CA -0.572 57.562 58.200 -0.111 0.000 1.064 54 S CB 1.507 64.622 63.200 -0.141 0.000 0.967 54 S HN 0.067 nan 8.310 nan 0.000 0.484 55 E N 4.398 124.539 120.200 -0.099 0.000 2.077 55 E HA -0.149 4.201 4.350 0.000 0.000 0.193 55 E C 1.980 178.500 176.600 -0.133 0.000 0.989 55 E CA 1.284 57.626 56.400 -0.096 0.000 0.800 55 E CB -0.259 29.403 29.700 -0.064 0.000 0.746 55 E HN 0.863 nan 8.360 nan 0.000 0.452 56 A N 0.796 123.538 122.820 -0.130 0.000 1.940 56 A HA -0.271 4.050 4.320 0.000 0.000 0.219 56 A C 2.102 179.551 177.584 -0.226 0.000 1.176 56 A CA 1.891 53.847 52.037 -0.135 0.000 0.631 56 A CB -0.611 18.327 19.000 -0.103 0.000 0.814 56 A HN 0.310 nan 8.150 nan 0.000 0.446 57 Q N -0.004 119.597 119.800 -0.331 0.000 2.079 57 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 57 Q C 1.821 177.339 176.000 -0.803 0.000 0.974 57 Q CA 1.668 57.096 55.803 -0.625 0.000 0.840 57 Q CB -0.501 27.811 28.738 -0.711 0.000 0.898 57 Q HN 0.654 nan 8.270 nan 0.000 0.430 58 L N -0.354 120.586 121.223 -0.472 0.000 2.093 58 L HA -0.145 4.195 4.340 0.000 0.000 0.208 58 L C 2.330 179.104 176.870 -0.161 0.000 1.085 58 L CA 0.815 55.535 54.840 -0.200 0.000 0.755 58 L CB -0.512 41.510 42.059 -0.061 0.000 0.904 58 L HN 0.246 nan 8.230 nan 0.000 0.435 59 L N -0.210 120.875 121.223 -0.231 0.000 2.046 59 L HA -0.254 4.086 4.340 0.000 0.000 0.208 59 L C 2.208 178.772 176.870 -0.510 0.000 1.077 59 L CA 1.526 56.154 54.840 -0.353 0.000 0.747 59 L CB -0.502 41.423 42.059 -0.223 0.000 0.896 59 L HN 0.290 nan 8.230 nan 0.000 0.432 60 D N -1.000 119.266 120.400 -0.223 0.000 2.144 60 D HA -0.208 4.432 4.640 0.000 0.000 0.200 60 D C 1.984 178.332 176.300 0.081 0.000 0.978 60 D CA 0.969 54.960 54.000 -0.015 0.000 0.833 60 D CB 0.037 40.785 40.800 -0.087 0.000 0.961 60 D HN 0.187 nan 8.370 nan 0.000 0.470 61 W N 1.245 122.519 121.300 -0.044 0.000 2.388 61 W HA 0.001 4.661 4.660 0.000 0.000 0.294 61 W C 2.246 178.747 176.519 -0.031 0.000 1.212 61 W CA 0.620 57.951 57.345 -0.024 0.000 1.271 61 W CB -0.982 28.463 29.460 -0.024 0.000 1.126 61 W HN 0.197 nan 8.180 nan 0.000 0.535 62 I N -3.510 117.138 120.570 0.130 0.000 2.761 62 I HA -0.095 4.075 4.170 0.000 0.000 0.261 62 I C 2.014 178.167 176.117 0.061 0.000 1.198 62 I CA 1.348 62.676 61.300 0.048 0.000 1.482 62 I CB -1.028 36.960 38.000 -0.019 0.000 1.100 62 I HN -0.073 nan 8.210 nan 0.000 0.445 63 H N 1.193 120.312 119.070 0.081 0.000 2.353 63 H HA -0.110 4.446 4.556 0.000 0.000 0.300 63 H C 2.258 177.622 175.328 0.061 0.000 1.090 63 H CA 1.675 57.756 56.048 0.055 0.000 1.327 63 H CB 0.013 29.798 29.762 0.037 0.000 1.383 63 H HN 0.458 nan 8.280 nan 0.000 0.508 64 Q N 0.184 120.110 119.800 0.211 0.000 2.084 64 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 64 Q C 2.586 178.648 176.000 0.104 0.000 0.978 64 Q CA 1.049 56.939 55.803 0.145 0.000 0.844 64 Q CB 0.005 28.837 28.738 0.157 0.000 0.898 64 Q HN 0.473 nan 8.270 nan 0.000 0.426 65 A N 0.812 123.692 122.820 0.100 0.000 2.015 65 A HA -0.036 4.284 4.320 0.000 0.000 0.219 65 A C 2.215 179.838 177.584 0.064 0.000 1.163 65 A CA 1.344 53.422 52.037 0.067 0.000 0.646 65 A CB -0.539 18.495 19.000 0.057 0.000 0.806 65 A HN 0.382 nan 8.150 nan 0.000 0.448 66 A N -0.072 122.798 122.820 0.084 0.000 1.930 66 A HA -0.117 4.203 4.320 0.000 0.000 0.217 66 A C 1.715 179.336 177.584 0.061 0.000 1.175 66 A CA 1.700 53.783 52.037 0.077 0.000 0.627 66 A CB -0.361 18.703 19.000 0.106 0.000 0.815 66 A HN 0.419 nan 8.150 nan 0.000 0.443 67 D N -0.216 120.223 120.400 0.065 0.000 2.234 67 D HA 0.098 4.738 4.640 0.000 0.000 0.205 67 D C 1.844 178.167 176.300 0.038 0.000 0.962 67 D CA 1.260 55.288 54.000 0.046 0.000 0.855 67 D CB -0.130 40.697 40.800 0.046 0.000 0.951 67 D HN 0.417 nan 8.370 nan 0.000 0.500 68 A N 0.202 123.047 122.820 0.042 0.000 2.275 68 A HA 0.485 4.805 4.320 0.000 0.000 0.212 68 A C 1.269 178.870 177.584 0.028 0.000 1.201 68 A CA 0.829 52.885 52.037 0.032 0.000 0.843 68 A CB -0.070 18.949 19.000 0.031 0.000 0.873 68 A HN 0.147 nan 8.150 nan 0.000 0.492 69 A N -0.025 122.814 122.820 0.032 0.000 2.745 69 A HA -0.193 4.127 4.320 0.000 0.000 0.296 69 A C -0.048 177.551 177.584 0.026 0.000 1.500 69 A CA 1.313 53.368 52.037 0.029 0.000 0.766 69 A CB -2.252 16.763 19.000 0.025 0.000 1.030 69 A HN 0.671 nan 8.150 nan 0.000 0.489 70 E N -0.093 120.123 120.200 0.027 0.000 2.191 70 E HA 0.491 4.841 4.350 0.000 0.000 0.278 70 E C -2.527 174.088 176.600 0.025 0.000 0.972 70 E CA -2.348 54.066 56.400 0.022 0.000 0.804 70 E CB 0.909 30.619 29.700 0.016 0.000 1.110 70 E HN 0.321 nan 8.360 nan 0.000 0.394 71 P HA -0.015 nan 4.420 nan 0.000 0.267 71 P C -1.013 176.303 177.300 0.026 0.000 1.200 71 P CA -0.028 63.090 63.100 0.030 0.000 0.772 71 P CB 0.545 32.268 31.700 0.038 0.000 0.855 72 V N 4.347 124.277 119.914 0.027 0.000 2.531 72 V HA 0.368 4.488 4.120 0.000 0.000 0.301 72 V C 0.132 176.240 176.094 0.023 0.000 1.034 72 V CA -0.440 61.874 62.300 0.024 0.000 0.865 72 V CB 1.682 33.520 31.823 0.025 0.000 0.995 72 V HN 0.369 nan 8.190 nan 0.000 0.424 73 I N 5.779 126.369 120.570 0.034 0.000 2.306 73 I HA 0.391 4.561 4.170 0.000 0.000 0.288 73 I C -0.722 175.425 176.117 0.050 0.000 1.036 73 I CA -0.395 60.928 61.300 0.039 0.000 1.221 73 I CB 1.362 39.415 38.000 0.088 0.000 1.385 73 I HN 0.387 nan 8.210 nan 0.000 0.472 74 L N 7.762 128.984 121.223 -0.001 0.000 2.313 74 L HA 0.508 4.848 4.340 0.000 0.000 0.283 74 L C -0.534 176.290 176.870 -0.077 0.000 1.013 74 L CA -0.077 54.760 54.840 -0.004 0.000 0.816 74 L CB 1.281 43.332 42.059 -0.014 0.000 1.236 74 L HN 0.434 nan 8.230 nan 0.000 0.419 75 N N 3.708 122.394 118.700 -0.022 0.000 2.626 75 N HA 0.411 5.151 4.740 0.000 0.000 0.242 75 N C 0.204 175.687 175.510 -0.046 0.000 1.005 75 N CA 0.181 53.163 53.050 -0.113 0.000 0.905 75 N CB 1.804 40.295 38.487 0.006 0.000 1.128 75 N HN 0.750 nan 8.380 nan 0.000 0.512 76 A N 2.188 124.950 122.820 -0.096 0.000 2.208 76 A HA 0.398 4.718 4.320 0.000 0.000 0.209 76 A C 1.352 178.936 177.584 0.001 0.000 1.161 76 A CA 0.826 52.845 52.037 -0.031 0.000 0.782 76 A CB -0.747 18.227 19.000 -0.044 0.000 0.816 76 A HN 0.921 nan 8.150 nan 0.000 0.477 77 G N -0.907 107.901 108.800 0.013 0.000 2.550 77 G HA2 -0.157 3.803 3.960 0.000 0.000 0.277 77 G HA3 -0.157 3.803 3.960 0.000 0.000 0.277 77 G C 1.309 176.275 174.900 0.109 0.000 1.190 77 G CA 0.308 45.458 45.100 0.084 0.000 0.971 77 G HN 1.265 nan 8.290 nan 0.000 0.559 78 G N -0.260 108.628 108.800 0.146 0.000 2.448 78 G HA2 0.127 4.087 3.960 0.000 0.000 0.219 78 G HA3 0.127 4.087 3.960 0.000 0.000 0.219 78 G C 1.893 176.889 174.900 0.160 0.000 1.127 78 G CA 1.317 46.554 45.100 0.228 0.000 0.766 78 G HN 0.766 nan 8.290 nan 0.000 0.552 79 L N 0.838 122.102 121.223 0.067 0.000 2.362 79 L HA -0.068 4.272 4.340 0.000 0.000 0.219 79 L C 3.011 179.886 176.870 0.008 0.000 1.134 79 L CA 1.098 55.963 54.840 0.042 0.000 0.807 79 L CB -0.627 41.441 42.059 0.017 0.000 0.927 79 L HN 0.166 nan 8.230 nan 0.000 0.447 80 T N -1.681 112.804 114.554 -0.114 0.000 2.737 80 T HA -0.205 4.145 4.350 0.000 0.000 0.269 80 T C 1.550 176.135 174.700 -0.191 0.000 1.040 80 T CA 1.396 63.360 62.100 -0.226 0.000 1.142 80 T CB -0.311 68.325 68.868 -0.388 0.000 0.861 80 T HN 0.468 nan 8.240 nan 0.000 0.456 81 H N 0.222 119.398 119.070 0.177 0.000 2.563 81 H HA 0.211 4.767 4.556 0.000 0.000 0.264 81 H C 2.345 177.883 175.328 0.350 0.000 0.957 81 H CA 1.478 57.640 56.048 0.190 0.000 1.173 81 H CB 0.052 29.933 29.762 0.198 0.000 1.420 81 H HN 0.571 nan 8.280 nan 0.000 0.551 82 T N -2.970 111.821 114.554 0.394 0.000 2.987 82 T HA 0.081 4.431 4.350 0.000 0.000 0.248 82 T C 1.105 175.888 174.700 0.139 0.000 0.997 82 T CA -0.167 62.122 62.100 0.314 0.000 1.013 82 T CB 0.004 68.975 68.868 0.171 0.000 1.077 82 T HN 0.032 nan 8.240 nan 0.000 0.483 83 S N 1.402 117.142 115.700 0.068 0.000 2.399 83 S HA 0.436 4.906 4.470 0.000 0.000 0.301 83 S C 1.096 175.550 174.600 -0.243 0.000 1.093 83 S CA -0.623 57.529 58.200 -0.079 0.000 1.077 83 S CB 0.542 63.722 63.200 -0.034 0.000 0.980 83 S HN 0.255 nan 8.310 nan 0.000 0.494 84 V N 5.768 125.444 119.914 -0.397 0.000 2.591 84 V HA -0.060 4.060 4.120 0.000 0.000 0.249 84 V C 2.626 178.611 176.094 -0.183 0.000 1.053 84 V CA 1.891 63.939 62.300 -0.419 0.000 1.068 84 V CB -1.096 30.476 31.823 -0.419 0.000 0.689 84 V HN 0.913 nan 8.190 nan 0.000 0.462 85 A N 0.095 122.838 122.820 -0.128 0.000 1.908 85 A HA -0.217 4.103 4.320 0.000 0.000 0.218 85 A C 2.160 179.711 177.584 -0.055 0.000 1.181 85 A CA 2.134 54.130 52.037 -0.069 0.000 0.627 85 A CB -0.549 18.418 19.000 -0.054 0.000 0.818 85 A HN 0.449 nan 8.150 nan 0.000 0.445 86 L N -0.188 120.995 121.223 -0.065 0.000 2.093 86 L HA -0.084 4.256 4.340 0.000 0.000 0.208 86 L C 2.468 179.316 176.870 -0.037 0.000 1.085 86 L CA 2.192 56.998 54.840 -0.056 0.000 0.755 86 L CB -0.547 41.485 42.059 -0.045 0.000 0.904 86 L HN 0.489 nan 8.230 nan 0.000 0.435 87 R N -0.528 119.951 120.500 -0.034 0.000 2.073 87 R HA -0.183 4.157 4.340 0.000 0.000 0.234 87 R C 1.814 178.114 176.300 0.000 0.000 1.134 87 R CA 1.983 58.081 56.100 -0.005 0.000 0.952 87 R CB -0.448 29.856 30.300 0.007 0.000 0.850 87 R HN 0.364 nan 8.270 nan 0.000 0.433 88 D N 0.307 120.701 120.400 -0.011 0.000 2.149 88 D HA -0.128 4.512 4.640 0.000 0.000 0.198 88 D C 1.684 178.005 176.300 0.035 0.000 0.990 88 D CA 1.556 55.562 54.000 0.010 0.000 0.839 88 D CB -0.177 40.625 40.800 0.004 0.000 0.948 88 D HN 0.427 nan 8.370 nan 0.000 0.460 89 A N -0.028 122.810 122.820 0.031 0.000 1.897 89 A HA -0.130 4.190 4.320 0.000 0.000 0.215 89 A C 2.409 180.011 177.584 0.029 0.000 1.181 89 A CA 0.907 52.975 52.037 0.051 0.000 0.620 89 A CB -0.766 18.191 19.000 -0.072 0.000 0.821 89 A HN 0.340 nan 8.150 nan 0.000 0.443 90 C N -0.663 118.639 119.300 0.004 0.000 2.437 90 C HA 0.132 4.592 4.460 0.000 0.000 0.283 90 C C 3.094 178.099 174.990 0.025 0.000 1.424 90 C CA 0.526 59.551 59.018 0.011 0.000 1.782 90 C CB -1.355 26.387 27.740 0.003 0.000 1.833 90 C HN 0.677 nan 8.230 nan 0.000 0.532 91 A N 0.233 123.071 122.820 0.031 0.000 2.066 91 A HA -0.127 4.193 4.320 0.000 0.000 0.218 91 A C 2.040 179.647 177.584 0.038 0.000 1.157 91 A CA 1.088 53.144 52.037 0.033 0.000 0.670 91 A CB -0.410 18.609 19.000 0.032 0.000 0.804 91 A HN 0.693 nan 8.150 nan 0.000 0.453 92 E N -0.299 119.931 120.200 0.050 0.000 2.274 92 E HA 0.010 4.360 4.350 0.000 0.000 0.194 92 E C -0.273 176.357 176.600 0.049 0.000 0.996 92 E CA -0.125 56.308 56.400 0.055 0.000 0.840 92 E CB -0.177 29.572 29.700 0.081 0.000 0.772 92 E HN 0.576 nan 8.360 nan 0.000 0.491 93 L N 2.154 123.404 121.223 0.046 0.000 2.597 93 L HA -0.041 4.299 4.340 0.000 0.000 0.271 93 L C 1.639 178.529 176.870 0.033 0.000 1.157 93 L CA -0.288 54.576 54.840 0.040 0.000 0.928 93 L CB 0.520 42.600 42.059 0.034 0.000 1.216 93 L HN 0.096 nan 8.230 nan 0.000 0.481 94 S N 1.817 117.537 115.700 0.033 0.000 2.425 94 S HA 0.091 4.561 4.470 0.000 0.000 0.225 94 S C 0.983 175.599 174.600 0.028 0.000 1.024 94 S CA 0.125 58.343 58.200 0.029 0.000 0.951 94 S CB 0.154 63.371 63.200 0.028 0.000 0.796 94 S HN 0.637 nan 8.310 nan 0.000 0.498 95 A N 2.789 125.626 122.820 0.029 0.000 2.313 95 A HA 0.650 4.970 4.320 0.000 0.000 0.261 95 A C -2.458 175.142 177.584 0.027 0.000 1.090 95 A CA -1.672 50.382 52.037 0.028 0.000 0.807 95 A CB -0.576 18.441 19.000 0.029 0.000 1.055 95 A HN 0.289 nan 8.150 nan 0.000 0.492 96 P HA 0.282 nan 4.420 nan 0.000 0.268 96 P C -0.952 176.364 177.300 0.026 0.000 1.208 96 P CA 0.118 63.236 63.100 0.030 0.000 0.777 96 P CB 0.317 32.051 31.700 0.058 0.000 0.875 97 L N 3.521 124.748 121.223 0.007 0.000 2.406 97 L HA 0.559 4.899 4.340 0.000 0.000 0.272 97 L C -1.448 175.398 176.870 -0.039 0.000 0.980 97 L CA -0.377 54.460 54.840 -0.006 0.000 0.831 97 L CB 1.285 43.341 42.059 -0.004 0.000 1.253 97 L HN 0.115 nan 8.230 nan 0.000 0.406 98 I N 4.102 124.644 120.570 -0.045 0.000 2.389 98 I HA 0.394 4.564 4.170 0.000 0.000 0.288 98 I C -0.069 175.992 176.117 -0.094 0.000 0.999 98 I CA -0.217 61.029 61.300 -0.090 0.000 1.129 98 I CB 1.749 39.687 38.000 -0.103 0.000 1.288 98 I HN 0.623 nan 8.210 nan 0.000 0.444 99 E N 5.957 126.094 120.200 -0.104 0.000 2.229 99 E HA 0.484 4.834 4.350 0.000 0.000 0.283 99 E C -1.412 175.076 176.600 -0.187 0.000 1.030 99 E CA -0.383 55.939 56.400 -0.131 0.000 0.836 99 E CB 1.077 30.733 29.700 -0.073 0.000 1.068 99 E HN 0.391 nan 8.360 nan 0.000 0.401 100 V N 5.625 125.346 119.914 -0.321 0.000 2.604 100 V HA 0.325 4.445 4.120 0.000 0.000 0.305 100 V C -0.634 175.121 176.094 -0.564 0.000 1.043 100 V CA -0.730 61.331 62.300 -0.399 0.000 0.888 100 V CB 1.815 33.286 31.823 -0.587 0.000 0.995 100 V HN 0.708 nan 8.190 nan 0.000 0.429 101 H N 4.533 123.499 119.070 -0.173 0.000 2.689 101 H HA 0.461 5.017 4.556 0.000 0.000 0.346 101 H C 0.590 175.859 175.328 -0.097 0.000 1.037 101 H CA -0.461 55.523 56.048 -0.106 0.000 1.234 101 H CB 2.476 32.198 29.762 -0.065 0.000 1.572 101 H HN 0.487 nan 8.280 nan 0.000 0.524 102 I N 1.321 121.920 120.570 0.048 0.000 2.163 102 I HA -0.191 3.979 4.170 0.000 0.000 0.240 102 I C 1.435 177.586 176.117 0.056 0.000 1.081 102 I CA 1.023 62.352 61.300 0.049 0.000 1.353 102 I CB 0.059 38.119 38.000 0.100 0.000 1.054 102 I HN 0.413 nan 8.210 nan 0.000 0.407 103 S N 0.688 116.428 115.700 0.067 0.000 2.669 103 S HA 0.183 4.653 4.470 0.000 0.000 0.270 103 S C 0.114 174.724 174.600 0.017 0.000 1.225 103 S CA -0.761 57.461 58.200 0.036 0.000 0.991 103 S CB 1.107 64.322 63.200 0.025 0.000 0.987 103 S HN 0.198 nan 8.310 nan 0.000 0.552 104 N N 1.318 120.017 118.700 -0.001 0.000 2.415 104 N HA 0.105 4.845 4.740 0.000 0.000 0.250 104 N C 1.276 176.734 175.510 -0.086 0.000 1.127 104 N CA -0.308 52.736 53.050 -0.009 0.000 0.945 104 N CB 0.511 39.012 38.487 0.022 0.000 1.196 104 N HN 0.640 nan 8.380 nan 0.000 0.499 105 V N 1.726 121.510 119.914 -0.217 0.000 2.568 105 V HA -0.182 3.938 4.120 0.000 0.000 0.253 105 V C 1.527 177.381 176.094 -0.399 0.000 1.072 105 V CA 1.382 63.455 62.300 -0.378 0.000 1.084 105 V CB -0.810 30.666 31.823 -0.578 0.000 0.676 105 V HN 0.638 nan 8.190 nan 0.000 0.469 106 H N 0.782 119.778 119.070 -0.124 0.000 2.555 106 H HA 0.389 4.945 4.556 0.000 0.000 0.269 106 H C 2.124 177.393 175.328 -0.097 0.000 0.988 106 H CA 1.120 57.103 56.048 -0.108 0.000 1.178 106 H CB 0.204 29.918 29.762 -0.080 0.000 1.373 106 H HN 0.612 nan 8.280 nan 0.000 0.588 107 A N 0.823 123.636 122.820 -0.010 0.000 2.308 107 A HA 0.138 4.458 4.320 0.000 0.000 0.217 107 A C 1.526 179.068 177.584 -0.070 0.000 1.216 107 A CA -0.182 51.839 52.037 -0.027 0.000 0.864 107 A CB 0.214 19.205 19.000 -0.015 0.000 0.902 107 A HN 0.187 nan 8.150 nan 0.000 0.499 108 R N -0.282 120.142 120.500 -0.126 0.000 2.893 108 R HA 0.468 4.808 4.340 0.000 0.000 0.159 108 R C -0.600 175.564 176.300 -0.227 0.000 1.366 108 R CA -0.774 55.225 56.100 -0.168 0.000 0.929 108 R CB -0.108 30.072 30.300 -0.202 0.000 1.796 108 R HN 0.217 nan 8.270 nan 0.000 0.464 109 E N 1.351 121.329 120.200 -0.370 0.000 2.374 109 E HA -0.004 4.346 4.350 0.000 0.000 0.260 109 E C 0.637 176.936 176.600 -0.502 0.000 1.101 109 E CA -0.120 56.002 56.400 -0.464 0.000 0.907 109 E CB 0.600 29.855 29.700 -0.741 0.000 1.014 109 E HN 0.316 nan 8.360 nan 0.000 0.427 110 E N 1.006 121.018 120.200 -0.312 0.000 2.153 110 E HA -0.151 4.199 4.350 0.000 0.000 0.194 110 E C 1.692 178.188 176.600 -0.174 0.000 0.988 110 E CA 0.908 57.202 56.400 -0.177 0.000 0.811 110 E CB -0.125 29.545 29.700 -0.050 0.000 0.746 110 E HN 0.626 nan 8.360 nan 0.000 0.466 111 F N -0.205 119.677 119.950 -0.113 0.000 2.502 111 F HA 0.085 4.612 4.527 0.000 0.000 0.298 111 F C 1.849 177.478 175.800 -0.286 0.000 1.111 111 F CA 0.432 58.352 58.000 -0.135 0.000 1.445 111 F CB -0.448 38.487 39.000 -0.108 0.000 1.081 111 F HN -0.177 nan 8.300 nan 0.000 0.558 112 R N 0.622 120.692 120.500 -0.717 0.000 2.275 112 R HA 0.142 4.482 4.340 0.000 0.000 0.199 112 R C 1.659 177.726 176.300 -0.388 0.000 0.989 112 R CA 0.262 55.879 56.100 -0.805 0.000 1.016 112 R CB -0.223 29.628 30.300 -0.748 0.000 0.918 112 R HN 0.347 nan 8.270 nan 0.000 0.473 113 R N -0.116 120.233 120.500 -0.251 0.000 2.313 113 R HA 0.010 4.350 4.340 0.000 0.000 0.199 113 R C 0.029 176.349 176.300 0.034 0.000 0.958 113 R CA 0.287 56.306 56.100 -0.134 0.000 1.047 113 R CB -0.042 30.249 30.300 -0.015 0.000 0.955 113 R HN 0.163 nan 8.270 nan 0.000 0.481 114 H N -0.129 118.925 119.070 -0.027 0.000 2.466 114 H HA 0.320 4.876 4.556 0.000 0.000 0.338 114 H C -1.193 174.166 175.328 0.051 0.000 1.091 114 H CA -0.588 55.451 56.048 -0.015 0.000 1.207 114 H CB 1.617 31.335 29.762 -0.073 0.000 1.466 114 H HN -0.157 nan 8.280 nan 0.000 0.493 115 S N 4.025 119.323 115.700 -0.670 0.000 2.500 115 S HA 0.205 4.675 4.470 0.000 0.000 0.301 115 S C -0.159 174.036 174.600 -0.675 0.000 1.092 115 S CA -0.594 57.311 58.200 -0.491 0.000 1.030 115 S CB 0.531 63.620 63.200 -0.184 0.000 1.031 115 S HN 0.677 nan 8.310 nan 0.000 0.483 116 Y N 3.375 123.495 120.300 -0.301 0.000 2.475 116 Y HA 0.223 4.773 4.550 0.000 0.000 0.289 116 Y C 1.691 177.542 175.900 -0.082 0.000 1.121 116 Y CA 0.808 58.829 58.100 -0.131 0.000 1.257 116 Y CB -0.035 38.414 38.460 -0.018 0.000 1.026 116 Y HN 0.592 nan 8.280 nan 0.000 0.555 117 L N -1.961 119.292 121.223 0.050 0.000 2.209 117 L HA -0.102 4.238 4.340 0.000 0.000 0.207 117 L C 2.335 179.206 176.870 0.002 0.000 1.094 117 L CA 0.648 55.504 54.840 0.025 0.000 0.790 117 L CB -0.538 41.521 42.059 0.001 0.000 0.932 117 L HN -0.021 nan 8.230 nan 0.000 0.447 118 S N 0.423 116.109 115.700 -0.023 0.000 2.374 118 S HA -0.119 4.351 4.470 0.000 0.000 0.227 118 S C -0.344 174.251 174.600 -0.008 0.000 1.037 118 S CA 1.695 59.883 58.200 -0.020 0.000 1.024 118 S CB -1.060 62.122 63.200 -0.030 0.000 0.861 118 S HN 0.315 nan 8.310 nan 0.000 0.456 119 P HA -0.022 nan 4.420 nan 0.000 0.217 119 P C 1.297 178.609 177.300 0.020 0.000 1.150 119 P CA 0.838 63.950 63.100 0.019 0.000 0.832 119 P CB -0.215 31.510 31.700 0.042 0.000 0.787 120 I N -4.447 116.138 120.570 0.024 0.000 3.728 120 I HA 0.285 4.455 4.170 0.000 0.000 0.307 120 I C 1.019 177.141 176.117 0.008 0.000 1.276 120 I CA -0.556 60.757 61.300 0.021 0.000 1.285 120 I CB -1.225 36.794 38.000 0.031 0.000 1.038 120 I HN -0.238 nan 8.210 nan 0.000 0.445 121 A N 0.844 123.662 122.820 -0.003 0.000 2.313 121 A HA 0.492 4.812 4.320 0.000 0.000 0.261 121 A C 1.392 178.958 177.584 -0.028 0.000 1.090 121 A CA 0.294 52.319 52.037 -0.019 0.000 0.807 121 A CB 0.028 19.009 19.000 -0.032 0.000 1.055 121 A HN 0.308 nan 8.150 nan 0.000 0.492 122 T N 0.102 114.628 114.554 -0.046 0.000 2.809 122 T HA 0.330 4.680 4.350 0.000 0.000 0.260 122 T C 0.952 175.585 174.700 -0.112 0.000 1.039 122 T CA 1.337 63.398 62.100 -0.064 0.000 1.141 122 T CB -0.162 68.669 68.868 -0.063 0.000 0.869 122 T HN 1.151 nan 8.240 nan 0.000 0.437 123 G N -0.164 108.546 108.800 -0.151 0.000 2.695 123 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 123 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 123 G C -2.013 172.810 174.900 -0.129 0.000 1.410 123 G CA -0.538 44.457 45.100 -0.175 0.000 0.844 123 G HN 0.139 nan 8.290 nan 0.000 0.478 124 V N 0.592 120.446 119.914 -0.100 0.000 2.577 124 V HA 0.523 4.643 4.120 0.000 0.000 0.303 124 V C -0.564 175.501 176.094 -0.049 0.000 1.042 124 V CA -0.521 61.748 62.300 -0.052 0.000 0.872 124 V CB 1.616 33.443 31.823 0.008 0.000 0.998 124 V HN 0.646 nan 8.190 nan 0.000 0.423 125 I N 4.548 125.086 120.570 -0.053 0.000 2.406 125 I HA 0.661 4.831 4.170 0.000 0.000 0.290 125 I C -0.842 175.276 176.117 0.001 0.000 0.999 125 I CA -0.788 60.482 61.300 -0.049 0.000 1.124 125 I CB 2.032 39.973 38.000 -0.098 0.000 1.289 125 I HN 0.289 nan 8.210 nan 0.000 0.441 126 V N 4.561 124.495 119.914 0.033 0.000 2.686 126 V HA 0.619 4.739 4.120 0.000 0.000 0.306 126 V C 0.675 176.796 176.094 0.045 0.000 1.065 126 V CA -0.047 62.297 62.300 0.073 0.000 0.894 126 V CB 1.638 33.525 31.823 0.106 0.000 1.004 126 V HN 1.016 nan 8.190 nan 0.000 0.424 127 G N 3.815 112.639 108.800 0.041 0.000 2.179 127 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 127 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 127 G C 0.410 175.322 174.900 0.019 0.000 0.977 127 G CA 0.449 45.566 45.100 0.029 0.000 0.641 127 G HN 0.672 nan 8.290 nan 0.000 0.533 128 L N 0.736 121.965 121.223 0.010 0.000 2.685 128 L HA 0.454 4.794 4.340 0.000 0.000 0.233 128 L C 1.835 178.715 176.870 0.017 0.000 1.173 128 L CA 0.345 55.190 54.840 0.008 0.000 0.961 128 L CB -0.538 41.520 42.059 -0.002 0.000 1.217 128 L HN 0.949 nan 8.230 nan 0.000 0.478 129 G N 1.709 110.524 108.800 0.025 0.000 2.598 129 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 129 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 129 G C 0.505 175.448 174.900 0.071 0.000 1.302 129 G CA 0.150 45.278 45.100 0.047 0.000 0.903 129 G HN 0.298 nan 8.290 nan 0.000 0.575 130 I N -1.947 118.693 120.570 0.115 0.000 2.676 130 I HA 0.105 4.275 4.170 0.000 0.000 0.259 130 I C 2.257 178.500 176.117 0.209 0.000 1.194 130 I CA 2.400 63.831 61.300 0.219 0.000 1.473 130 I CB -0.335 37.758 38.000 0.155 0.000 1.096 130 I HN 0.588 nan 8.210 nan 0.000 0.443 131 Q N 1.476 121.339 119.800 0.105 0.000 2.437 131 Q HA -0.060 4.280 4.340 0.000 0.000 0.210 131 Q C 2.184 178.219 176.000 0.058 0.000 0.972 131 Q CA 0.982 56.832 55.803 0.078 0.000 0.903 131 Q CB -0.219 28.547 28.738 0.047 0.000 0.967 131 Q HN 0.735 nan 8.270 nan 0.000 0.486 132 G N -0.405 108.404 108.800 0.015 0.000 2.432 132 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 132 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 132 G C 0.836 175.676 174.900 -0.099 0.000 1.135 132 G CA 0.562 45.617 45.100 -0.076 0.000 0.767 132 G HN 0.397 nan 8.290 nan 0.000 0.550 133 Y N 0.532 120.827 120.300 -0.008 0.000 2.200 133 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 133 Y C 2.781 178.678 175.900 -0.005 0.000 1.137 133 Y CA 0.876 58.967 58.100 -0.014 0.000 1.163 133 Y CB -0.176 38.269 38.460 -0.025 0.000 0.988 133 Y HN 0.077 nan 8.280 nan 0.000 0.518 134 L N -0.754 120.565 121.223 0.160 0.000 2.093 134 L HA -0.194 4.146 4.340 0.000 0.000 0.208 134 L C 2.090 179.004 176.870 0.073 0.000 1.085 134 L CA 1.025 55.921 54.840 0.094 0.000 0.755 134 L CB -0.689 41.411 42.059 0.069 0.000 0.904 134 L HN 0.264 nan 8.230 nan 0.000 0.435 135 L N -0.116 121.143 121.223 0.060 0.000 2.141 135 L HA -0.119 4.221 4.340 0.000 0.000 0.209 135 L C 2.877 179.791 176.870 0.074 0.000 1.094 135 L CA 0.862 55.736 54.840 0.056 0.000 0.763 135 L CB -0.691 41.388 42.059 0.032 0.000 0.908 135 L HN 0.226 nan 8.230 nan 0.000 0.437 136 A N 0.174 123.025 122.820 0.053 0.000 1.930 136 A HA -0.121 4.199 4.320 0.000 0.000 0.217 136 A C 2.258 179.916 177.584 0.123 0.000 1.175 136 A CA 1.188 53.261 52.037 0.060 0.000 0.627 136 A CB -0.536 18.467 19.000 0.006 0.000 0.815 136 A HN 0.330 nan 8.150 nan 0.000 0.443 137 L N -1.164 120.120 121.223 0.102 0.000 2.046 137 L HA -0.153 4.187 4.340 0.000 0.000 0.208 137 L C 2.783 179.707 176.870 0.091 0.000 1.077 137 L CA 1.695 56.589 54.840 0.089 0.000 0.747 137 L CB -0.370 41.728 42.059 0.065 0.000 0.896 137 L HN 0.436 nan 8.230 nan 0.000 0.432 138 R N -0.870 119.687 120.500 0.095 0.000 2.096 138 R HA -0.243 4.097 4.340 0.000 0.000 0.235 138 R C 2.436 178.803 176.300 0.111 0.000 1.127 138 R CA 1.539 57.690 56.100 0.084 0.000 0.968 138 R CB -0.384 29.961 30.300 0.075 0.000 0.861 138 R HN 0.311 nan 8.270 nan 0.000 0.440 139 Y N 0.863 121.186 120.300 0.039 0.000 2.224 139 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 139 Y C 1.614 177.569 175.900 0.091 0.000 1.146 139 Y CA 1.632 59.768 58.100 0.060 0.000 1.182 139 Y CB -0.104 38.372 38.460 0.027 0.000 0.983 139 Y HN 0.046 nan 8.280 nan 0.000 0.524 140 L N -0.256 121.014 121.223 0.078 0.000 2.376 140 L HA -0.074 4.266 4.340 0.000 0.000 0.219 140 L C 2.621 179.479 176.870 -0.020 0.000 1.133 140 L CA 0.676 55.519 54.840 0.005 0.000 0.816 140 L CB -0.662 41.447 42.059 0.083 0.000 0.933 140 L HN 0.347 nan 8.230 nan 0.000 0.449 141 A N -0.089 122.722 122.820 -0.015 0.000 1.929 141 A HA -0.157 4.163 4.320 0.000 0.000 0.216 141 A C 2.047 179.599 177.584 -0.052 0.000 1.176 141 A CA 1.248 53.273 52.037 -0.020 0.000 0.628 141 A CB -0.185 18.811 19.000 -0.006 0.000 0.816 141 A HN 0.277 nan 8.150 nan 0.000 0.444 142 E N -0.829 119.318 120.200 -0.089 0.000 2.502 142 E HA 0.110 4.460 4.350 0.000 0.000 0.194 142 E C 0.063 176.508 176.600 -0.258 0.000 1.062 142 E CA 0.226 56.537 56.400 -0.148 0.000 0.867 142 E CB -0.048 29.563 29.700 -0.149 0.000 0.888 142 E HN 0.788 nan 8.360 nan 0.000 0.510 143 H N 0.000 118.933 119.070 -0.228 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.937 56.048 -0.186 0.000 1.023 143 H CB 0.000 29.606 29.762 -0.260 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496