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 1p0z_1_B DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.563 176.600 -0.062 0.000 1.382 5 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 5 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 6 E N 0.825 120.997 120.200 -0.047 0.000 2.360 6 E HA 0.537 4.887 4.350 0.000 0.000 0.269 6 E C -0.097 176.478 176.600 -0.041 0.000 1.022 6 E CA 0.027 56.403 56.400 -0.040 0.000 0.887 6 E CB 1.087 30.771 29.700 -0.027 0.000 0.990 6 E HN 0.453 nan 8.360 nan 0.000 0.426 7 R N 1.464 121.937 120.500 -0.046 0.000 2.854 7 R HA 0.561 4.901 4.340 0.000 0.000 0.271 7 R C -0.763 175.496 176.300 -0.069 0.000 0.994 7 R CA -1.099 54.984 56.100 -0.029 0.000 0.945 7 R CB 1.373 31.663 30.300 -0.017 0.000 1.194 7 R HN 0.191 nan 8.270 nan 0.000 0.476 8 L N 2.747 123.947 121.223 -0.039 0.000 2.433 8 L HA 0.326 4.666 4.340 0.000 0.000 0.256 8 L C -0.830 176.000 176.870 -0.067 0.000 1.063 8 L CA -0.146 54.624 54.840 -0.117 0.000 0.922 8 L CB 0.110 42.177 42.059 0.014 0.000 1.238 8 L HN 0.629 nan 8.230 nan 0.000 0.466 9 H N 3.159 122.277 119.070 0.079 0.000 2.394 9 H HA -0.297 4.260 4.556 0.001 0.000 0.322 9 H C 0.795 176.142 175.328 0.031 0.000 1.012 9 H CA 1.317 57.399 56.048 0.056 0.000 1.084 9 H CB -1.354 28.423 29.762 0.024 0.000 1.597 9 H HN 0.796 nan 8.280 nan 0.000 0.375 10 Y N 1.421 121.720 120.300 -0.001 0.000 2.081 10 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 10 Y C 2.321 178.204 175.900 -0.027 0.000 1.163 10 Y CA 2.562 60.654 58.100 -0.015 0.000 1.135 10 Y CB 0.011 38.454 38.460 -0.028 0.000 0.970 10 Y HN 0.456 nan 8.280 nan 0.000 0.498 11 Q N -0.825 118.911 119.800 -0.106 0.000 2.124 11 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 11 Q C 2.338 178.172 176.000 -0.278 0.000 0.977 11 Q CA 1.896 57.566 55.803 -0.221 0.000 0.850 11 Q CB -0.302 28.396 28.738 -0.065 0.000 0.901 11 Q HN 0.441 nan 8.270 nan 0.000 0.429 12 V N 0.250 120.026 119.914 -0.229 0.000 2.358 12 V HA -0.186 3.934 4.120 0.000 0.000 0.246 12 V C 2.255 178.097 176.094 -0.419 0.000 1.047 12 V CA 1.966 64.017 62.300 -0.414 0.000 1.035 12 V CB -1.085 30.522 31.823 -0.360 0.000 0.658 12 V HN 0.500 nan 8.190 nan 0.000 0.452 13 G N -0.981 107.661 108.800 -0.264 0.000 2.418 13 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 13 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 13 G C 1.495 176.245 174.900 -0.250 0.000 1.158 13 G CA 0.504 45.482 45.100 -0.204 0.000 0.771 13 G HN 0.449 nan 8.290 nan 0.000 0.545 14 Q N 0.128 119.703 119.800 -0.375 0.000 2.119 14 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 14 Q C 2.762 178.632 176.000 -0.216 0.000 0.972 14 Q CA 0.589 56.199 55.803 -0.321 0.000 0.847 14 Q CB -0.334 28.133 28.738 -0.451 0.000 0.903 14 Q HN 0.318 nan 8.270 nan 0.000 0.433 15 R N 0.348 120.702 120.500 -0.242 0.000 2.081 15 R HA -0.042 4.298 4.340 0.000 0.000 0.235 15 R C 2.088 178.332 176.300 -0.092 0.000 1.131 15 R CA 1.246 57.241 56.100 -0.175 0.000 0.960 15 R CB -0.558 29.596 30.300 -0.244 0.000 0.856 15 R HN 0.252 nan 8.270 nan 0.000 0.436 16 A N 1.018 123.772 122.820 -0.110 0.000 1.898 16 A HA -0.146 4.174 4.320 0.000 0.000 0.216 16 A C 2.156 179.721 177.584 -0.032 0.000 1.181 16 A CA 1.014 53.072 52.037 0.034 0.000 0.620 16 A CB -0.479 18.552 19.000 0.053 0.000 0.819 16 A HN 0.228 nan 8.150 nan 0.000 0.442 17 L N -0.220 120.958 121.223 -0.076 0.000 2.017 17 L HA -0.063 4.277 4.340 0.000 0.000 0.208 17 L C 2.221 179.054 176.870 -0.061 0.000 1.073 17 L CA 2.010 56.803 54.840 -0.078 0.000 0.745 17 L CB -0.439 41.572 42.059 -0.080 0.000 0.894 17 L HN 0.469 nan 8.230 nan 0.000 0.432 18 I N -1.090 119.445 120.570 -0.057 0.000 2.315 18 I HA -0.328 3.843 4.170 0.000 0.000 0.248 18 I C 2.378 178.478 176.117 -0.029 0.000 1.117 18 I CA 1.276 62.552 61.300 -0.040 0.000 1.404 18 I CB -0.023 37.954 38.000 -0.038 0.000 1.071 18 I HN 0.477 nan 8.210 nan 0.000 0.419 19 Q N 0.499 120.285 119.800 -0.024 0.000 2.084 19 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 19 Q C 2.334 178.316 176.000 -0.030 0.000 0.978 19 Q CA 1.811 57.605 55.803 -0.016 0.000 0.844 19 Q CB -0.281 28.455 28.738 -0.002 0.000 0.898 19 Q HN 0.677 nan 8.270 nan 0.000 0.426 20 A N 0.587 123.381 122.820 -0.043 0.000 1.930 20 A HA -0.163 4.157 4.320 0.000 0.000 0.217 20 A C 2.020 179.575 177.584 -0.048 0.000 1.175 20 A CA 1.263 53.267 52.037 -0.055 0.000 0.627 20 A CB -0.415 18.537 19.000 -0.080 0.000 0.815 20 A HN 0.288 nan 8.150 nan 0.000 0.443 21 M N -1.090 118.484 119.600 -0.043 0.000 2.175 21 M HA -0.184 4.296 4.480 0.000 0.000 0.264 21 M C 2.397 178.684 176.300 -0.023 0.000 1.063 21 M CA 1.447 56.728 55.300 -0.032 0.000 1.119 21 M CB -0.372 32.213 32.600 -0.026 0.000 1.377 21 M HN 0.492 nan 8.290 nan 0.000 0.415 22 Q N 0.366 120.154 119.800 -0.020 0.000 2.079 22 Q HA -0.093 4.248 4.340 0.000 0.000 0.200 22 Q C 2.001 177.990 176.000 -0.019 0.000 0.974 22 Q CA 1.259 57.054 55.803 -0.014 0.000 0.840 22 Q CB -0.083 28.652 28.738 -0.006 0.000 0.898 22 Q HN 0.534 nan 8.270 nan 0.000 0.430 23 I N 0.717 121.272 120.570 -0.026 0.000 2.252 23 I HA -0.245 3.925 4.170 0.000 0.000 0.245 23 I C 2.474 178.571 176.117 -0.034 0.000 1.102 23 I CA 1.255 62.533 61.300 -0.036 0.000 1.385 23 I CB -0.316 37.654 38.000 -0.050 0.000 1.064 23 I HN 0.215 nan 8.210 nan 0.000 0.414 24 S N 1.099 116.780 115.700 -0.031 0.000 2.447 24 S HA -0.040 4.430 4.470 0.000 0.000 0.233 24 S C 1.902 176.492 174.600 -0.017 0.000 1.006 24 S CA 0.775 58.960 58.200 -0.024 0.000 0.957 24 S CB -0.307 62.880 63.200 -0.023 0.000 0.773 24 S HN 0.394 nan 8.310 nan 0.000 0.507 25 A N 0.750 123.560 122.820 -0.016 0.000 2.275 25 A HA 0.494 4.814 4.320 0.000 0.000 0.212 25 A C 0.899 178.476 177.584 -0.012 0.000 1.201 25 A CA -0.349 51.682 52.037 -0.011 0.000 0.843 25 A CB -0.521 18.474 19.000 -0.009 0.000 0.873 25 A HN 0.573 nan 8.150 nan 0.000 0.492 26 M N 0.731 120.321 119.600 -0.017 0.000 2.268 26 M HA 0.101 4.581 4.480 0.000 0.000 0.349 26 M C -1.665 174.625 176.300 -0.016 0.000 1.485 26 M CA -1.259 54.030 55.300 -0.018 0.000 1.094 26 M CB 0.620 33.205 32.600 -0.026 0.000 1.843 26 M HN -0.040 nan 8.290 nan 0.000 0.460 27 P HA -0.182 nan 4.420 nan 0.000 0.216 27 P C 0.554 177.847 177.300 -0.011 0.000 1.150 27 P CA 1.298 64.392 63.100 -0.010 0.000 0.843 27 P CB 0.206 31.900 31.700 -0.009 0.000 0.787 28 E N -0.924 119.267 120.200 -0.015 0.000 2.110 28 E HA -0.149 4.202 4.350 0.000 0.000 0.193 28 E C 1.814 178.404 176.600 -0.017 0.000 0.988 28 E CA 0.746 57.136 56.400 -0.016 0.000 0.804 28 E CB -1.142 28.545 29.700 -0.020 0.000 0.745 28 E HN 0.160 nan 8.360 nan 0.000 0.458 29 L N -0.081 121.129 121.223 -0.022 0.000 2.072 29 L HA -0.068 4.272 4.340 0.000 0.000 0.205 29 L C 2.000 178.862 176.870 -0.013 0.000 1.079 29 L CA 1.120 55.946 54.840 -0.024 0.000 0.752 29 L CB -0.290 41.747 42.059 -0.035 0.000 0.906 29 L HN -0.002 nan 8.230 nan 0.000 0.436 30 V N 0.083 119.991 119.914 -0.010 0.000 2.287 30 V HA -0.349 3.772 4.120 0.000 0.000 0.248 30 V C 2.612 178.705 176.094 -0.001 0.000 1.053 30 V CA 2.215 64.513 62.300 -0.004 0.000 1.027 30 V CB -0.666 31.155 31.823 -0.003 0.000 0.646 30 V HN 0.627 nan 8.190 nan 0.000 0.447 31 E N 0.030 120.228 120.200 -0.003 0.000 2.077 31 E HA -0.212 4.138 4.350 0.000 0.000 0.193 31 E C 2.212 178.813 176.600 0.002 0.000 0.989 31 E CA 1.316 57.716 56.400 -0.000 0.000 0.800 31 E CB -0.239 29.460 29.700 -0.002 0.000 0.746 31 E HN 0.567 nan 8.360 nan 0.000 0.452 32 A N 0.422 123.242 122.820 0.000 0.000 1.972 32 A HA -0.106 4.214 4.320 0.000 0.000 0.219 32 A C 2.342 179.932 177.584 0.010 0.000 1.169 32 A CA 1.232 53.272 52.037 0.004 0.000 0.635 32 A CB -0.426 18.575 19.000 0.001 0.000 0.810 32 A HN 0.233 nan 8.150 nan 0.000 0.446 33 V N -0.223 119.697 119.914 0.009 0.000 2.379 33 V HA -0.278 3.842 4.120 0.000 0.000 0.245 33 V C 2.588 178.691 176.094 0.015 0.000 1.044 33 V CA 2.116 64.425 62.300 0.015 0.000 1.036 33 V CB -0.824 31.008 31.823 0.013 0.000 0.664 33 V HN 0.636 nan 8.190 nan 0.000 0.453 34 Q N -0.062 119.744 119.800 0.011 0.000 2.135 34 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 34 Q C 2.077 178.084 176.000 0.011 0.000 0.981 34 Q CA 1.489 57.298 55.803 0.010 0.000 0.856 34 Q CB -0.169 28.574 28.738 0.008 0.000 0.902 34 Q HN 0.590 nan 8.270 nan 0.000 0.425 35 K N 0.131 120.538 120.400 0.010 0.000 2.459 35 K HA 0.056 4.376 4.320 0.000 0.000 0.193 35 K C 0.353 176.961 176.600 0.014 0.000 1.030 35 K CA -0.023 56.270 56.287 0.010 0.000 1.026 35 K CB 0.182 32.688 32.500 0.009 0.000 0.809 35 K HN 0.064 nan 8.250 nan 0.000 0.504 36 R N 1.905 122.415 120.500 0.017 0.000 3.627 36 R HA -0.165 4.175 4.340 0.000 0.000 0.281 36 R C -0.995 175.319 176.300 0.023 0.000 1.140 36 R CA 0.570 56.683 56.100 0.021 0.000 0.761 36 R CB -1.585 28.727 30.300 0.019 0.000 1.181 36 R HN 0.152 nan 8.270 nan 0.000 0.472 37 D N 0.834 121.247 120.400 0.022 0.000 2.435 37 D HA 0.069 4.710 4.640 0.000 0.000 0.230 37 D C 1.471 177.792 176.300 0.035 0.000 1.215 37 D CA -0.180 53.834 54.000 0.024 0.000 0.947 37 D CB 0.419 41.229 40.800 0.018 0.000 1.048 37 D HN 0.392 nan 8.370 nan 0.000 0.512 38 L N 2.816 124.064 121.223 0.041 0.000 2.046 38 L HA -0.176 4.164 4.340 0.000 0.000 0.208 38 L C 2.404 179.317 176.870 0.071 0.000 1.077 38 L CA 1.297 56.174 54.840 0.062 0.000 0.747 38 L CB -0.466 41.624 42.059 0.052 0.000 0.896 38 L HN 0.395 nan 8.230 nan 0.000 0.432 39 A N 0.139 122.989 122.820 0.050 0.000 1.930 39 A HA -0.229 4.091 4.320 0.000 0.000 0.217 39 A C 2.368 179.980 177.584 0.046 0.000 1.175 39 A CA 1.685 53.752 52.037 0.049 0.000 0.627 39 A CB -0.433 18.586 19.000 0.032 0.000 0.815 39 A HN 0.278 nan 8.150 nan 0.000 0.443 40 R N 0.423 120.943 120.500 0.034 0.000 2.075 40 R HA 0.024 4.364 4.340 0.000 0.000 0.232 40 R C 1.708 178.018 176.300 0.016 0.000 1.126 40 R CA 1.735 57.847 56.100 0.020 0.000 0.963 40 R CB -0.886 29.421 30.300 0.012 0.000 0.858 40 R HN 0.545 nan 8.270 nan 0.000 0.435 41 I N 0.641 121.229 120.570 0.030 0.000 2.179 41 I HA -0.280 3.890 4.170 0.000 0.000 0.242 41 I C 2.477 178.597 176.117 0.004 0.000 1.088 41 I CA 1.621 62.927 61.300 0.010 0.000 1.357 41 I CB -0.370 37.661 38.000 0.052 0.000 1.051 41 I HN 0.249 nan 8.210 nan 0.000 0.409 42 K N 1.389 121.865 120.400 0.127 0.000 2.063 42 K HA -0.212 4.108 4.320 0.000 0.000 0.208 42 K C 2.169 178.822 176.600 0.087 0.000 1.048 42 K CA 1.605 58.025 56.287 0.221 0.000 0.928 42 K CB -0.117 32.520 32.500 0.229 0.000 0.713 42 K HN 0.308 nan 8.250 nan 0.000 0.442 43 A N 1.046 123.893 122.820 0.044 0.000 1.969 43 A HA -0.087 4.233 4.320 0.000 0.000 0.218 43 A C 2.062 179.636 177.584 -0.017 0.000 1.169 43 A CA 1.125 53.172 52.037 0.018 0.000 0.635 43 A CB -0.388 18.620 19.000 0.012 0.000 0.810 43 A HN 0.314 nan 8.150 nan 0.000 0.445 44 L N -0.547 120.650 121.223 -0.044 0.000 2.095 44 L HA -0.072 4.269 4.340 0.000 0.000 0.204 44 L C 2.251 179.051 176.870 -0.118 0.000 1.080 44 L CA 0.599 55.396 54.840 -0.072 0.000 0.759 44 L CB -0.294 41.720 42.059 -0.074 0.000 0.914 44 L HN 0.285 nan 8.230 nan 0.000 0.439 45 I N -0.541 119.897 120.570 -0.220 0.000 2.406 45 I HA -0.172 3.998 4.170 0.000 0.000 0.249 45 I C 2.027 178.018 176.117 -0.211 0.000 1.122 45 I CA 1.016 62.102 61.300 -0.356 0.000 1.431 45 I CB -1.079 36.365 38.000 -0.927 0.000 1.087 45 I HN 0.217 nan 8.210 nan 0.000 0.424 46 D N 1.512 121.869 120.400 -0.072 0.000 2.116 46 D HA -0.157 4.484 4.640 0.000 0.000 0.193 46 D C -0.429 175.890 176.300 0.032 0.000 0.998 46 D CA 1.656 55.693 54.000 0.062 0.000 0.836 46 D CB -1.509 39.354 40.800 0.105 0.000 0.951 46 D HN 0.241 nan 8.370 nan 0.000 0.449 47 P HA -0.047 nan 4.420 nan 0.000 0.218 47 P C 1.648 178.976 177.300 0.047 0.000 1.149 47 P CA 1.005 64.116 63.100 0.019 0.000 0.817 47 P CB -0.043 31.649 31.700 -0.012 0.000 0.785 48 M N -1.567 118.043 119.600 0.016 0.000 2.175 48 M HA -0.107 4.373 4.480 0.000 0.000 0.264 48 M C 2.288 178.615 176.300 0.044 0.000 1.063 48 M CA 1.643 56.970 55.300 0.046 0.000 1.119 48 M CB -0.451 32.139 32.600 -0.015 0.000 1.377 48 M HN -0.146 nan 8.290 nan 0.000 0.415 49 R N -0.407 120.098 120.500 0.009 0.000 2.081 49 R HA -0.130 4.211 4.340 0.000 0.000 0.235 49 R C 2.566 178.876 176.300 0.017 0.000 1.131 49 R CA 1.796 57.898 56.100 0.003 0.000 0.960 49 R CB -0.407 29.922 30.300 0.048 0.000 0.856 49 R HN 0.292 nan 8.270 nan 0.000 0.436 50 S N 0.049 115.783 115.700 0.056 0.000 2.356 50 S HA -0.168 4.303 4.470 0.000 0.000 0.223 50 S C 1.705 176.371 174.600 0.111 0.000 1.032 50 S CA 1.137 59.379 58.200 0.070 0.000 1.005 50 S CB -0.268 62.980 63.200 0.079 0.000 0.867 50 S HN 0.338 nan 8.310 nan 0.000 0.449 51 F N 2.238 122.170 119.950 -0.029 0.000 2.206 51 F HA 0.298 4.825 4.527 0.000 0.000 0.298 51 F C 1.490 177.273 175.800 -0.029 0.000 1.090 51 F CA 0.850 58.835 58.000 -0.026 0.000 1.323 51 F CB -0.805 38.180 39.000 -0.025 0.000 1.028 51 F HN 0.177 nan 8.300 nan 0.000 0.492 52 S N 0.493 116.121 115.700 -0.119 0.000 2.593 52 S HA 0.022 4.492 4.470 0.000 0.000 0.269 52 S C 0.819 175.297 174.600 -0.203 0.000 1.334 52 S CA -0.074 58.001 58.200 -0.208 0.000 1.015 52 S CB 0.452 63.575 63.200 -0.128 0.000 0.912 52 S HN 0.466 nan 8.310 nan 0.000 0.541 53 D N 1.732 122.026 120.400 -0.176 0.000 2.328 53 D HA 0.210 4.850 4.640 0.000 0.000 0.221 53 D C 0.671 176.792 176.300 -0.298 0.000 1.072 53 D CA -0.071 53.847 54.000 -0.137 0.000 0.850 53 D CB -0.600 40.183 40.800 -0.028 0.000 0.922 53 D HN 0.498 nan 8.370 nan 0.000 0.516 54 A N 0.316 122.807 122.820 -0.548 0.000 2.448 54 A HA 0.288 4.608 4.320 0.000 0.000 0.239 54 A C 1.460 178.636 177.584 -0.680 0.000 1.080 54 A CA 0.081 51.391 52.037 -1.212 0.000 0.779 54 A CB 0.299 18.735 19.000 -0.940 0.000 1.026 54 A HN 0.131 nan 8.150 nan 0.000 0.499 55 T N 0.077 114.218 114.554 -0.687 0.000 2.857 55 T HA 0.149 4.499 4.350 0.000 0.000 0.266 55 T C 0.150 174.778 174.700 -0.120 0.000 1.048 55 T CA 2.193 64.123 62.100 -0.283 0.000 1.139 55 T CB -0.451 68.342 68.868 -0.126 0.000 0.874 55 T HN 0.806 nan 8.240 nan 0.000 0.455 56 Y N -1.376 118.788 120.300 -0.227 0.000 2.689 56 Y HA 0.714 5.263 4.550 -0.000 0.000 0.333 56 Y C -1.879 173.940 175.900 -0.135 0.000 1.208 56 Y CA -2.276 55.727 58.100 -0.163 0.000 1.055 56 Y CB 0.955 39.302 38.460 -0.189 0.000 1.304 56 Y HN -0.131 nan 8.280 nan 0.000 0.455 57 I N 1.753 122.430 120.570 0.179 0.000 2.534 57 I HA 0.472 4.642 4.170 0.000 0.000 0.288 57 I C -1.082 175.198 176.117 0.272 0.000 1.077 57 I CA -0.692 60.684 61.300 0.126 0.000 1.051 57 I CB 2.621 40.621 38.000 0.001 0.000 1.234 57 I HN 0.755 nan 8.210 nan 0.000 0.425 58 T N 5.161 119.861 114.554 0.243 0.000 2.829 58 T HA 0.603 4.953 4.350 0.000 0.000 0.280 58 T C -0.533 174.277 174.700 0.183 0.000 0.999 58 T CA -0.494 61.747 62.100 0.236 0.000 0.983 58 T CB 2.257 71.245 68.868 0.198 0.000 0.968 58 T HN 0.180 nan 8.240 nan 0.000 0.446 59 V N 2.230 122.271 119.914 0.212 0.000 2.487 59 V HA 0.820 4.941 4.120 0.000 0.000 0.298 59 V C 0.493 176.661 176.094 0.123 0.000 1.028 59 V CA -0.648 61.726 62.300 0.123 0.000 0.860 59 V CB 1.823 33.696 31.823 0.083 0.000 0.991 59 V HN 1.038 nan 8.190 nan 0.000 0.427 60 G N 2.436 111.288 108.800 0.086 0.000 2.498 60 G HA2 0.661 4.621 3.960 0.000 0.000 0.312 60 G HA3 0.661 4.621 3.960 0.000 0.000 0.312 60 G C -1.011 173.922 174.900 0.055 0.000 1.230 60 G CA -0.539 44.605 45.100 0.074 0.000 0.968 60 G HN 0.729 nan 8.290 nan 0.000 0.481 61 D N -0.460 119.968 120.400 0.048 0.000 2.478 61 D HA 0.427 5.067 4.640 0.000 0.000 0.274 61 D C 1.644 177.965 176.300 0.035 0.000 1.234 61 D CA 0.110 54.133 54.000 0.037 0.000 1.069 61 D CB 0.586 41.405 40.800 0.033 0.000 1.113 61 D HN 0.441 nan 8.370 nan 0.000 0.571 62 A N -0.585 122.253 122.820 0.030 0.000 2.024 62 A HA -0.102 4.218 4.320 0.000 0.000 0.220 62 A C 1.996 179.598 177.584 0.030 0.000 1.164 62 A CA 1.576 53.630 52.037 0.029 0.000 0.643 62 A CB -0.713 18.302 19.000 0.024 0.000 0.806 62 A HN 0.428 nan 8.150 nan 0.000 0.451 63 S N -2.007 113.711 115.700 0.029 0.000 2.556 63 S HA 0.387 4.857 4.470 0.000 0.000 0.216 63 S C 1.288 175.906 174.600 0.031 0.000 0.970 63 S CA 0.684 58.901 58.200 0.027 0.000 0.912 63 S CB 0.280 63.493 63.200 0.021 0.000 0.790 63 S HN 1.580 nan 8.310 nan 0.000 0.504 64 G N 1.821 110.643 108.800 0.037 0.000 2.141 64 G HA2 -0.265 3.696 3.960 0.000 0.000 0.242 64 G HA3 -0.265 3.696 3.960 0.000 0.000 0.242 64 G C -0.094 174.829 174.900 0.038 0.000 0.982 64 G CA -0.038 45.088 45.100 0.043 0.000 0.662 64 G HN 0.529 nan 8.290 nan 0.000 0.527 65 Q N 0.581 120.401 119.800 0.033 0.000 2.288 65 Q HA 0.444 4.785 4.340 0.000 0.000 0.258 65 Q C 0.691 176.714 176.000 0.039 0.000 0.957 65 Q CA -0.616 55.203 55.803 0.027 0.000 0.919 65 Q CB 0.401 29.151 28.738 0.021 0.000 1.185 65 Q HN 0.480 nan 8.270 nan 0.000 0.408 66 R N 4.052 124.574 120.500 0.037 0.000 2.489 66 R HA 0.064 4.404 4.340 0.000 0.000 0.287 66 R C 0.545 176.887 176.300 0.069 0.000 1.053 66 R CA 0.108 56.246 56.100 0.064 0.000 1.036 66 R CB 0.513 30.850 30.300 0.062 0.000 0.966 66 R HN 0.722 nan 8.270 nan 0.000 0.432 67 L N 2.472 123.757 121.223 0.103 0.000 2.556 67 L HA 0.205 4.546 4.340 0.000 0.000 0.226 67 L C -0.132 176.851 176.870 0.188 0.000 1.089 67 L CA 0.136 55.043 54.840 0.112 0.000 0.864 67 L CB 0.230 42.349 42.059 0.099 0.000 1.067 67 L HN 0.557 nan 8.230 nan 0.000 0.477 68 Y N -0.155 120.179 120.300 0.056 0.000 2.480 68 Y HA 0.524 5.075 4.550 0.001 0.000 0.329 68 Y C -1.250 174.720 175.900 0.116 0.000 1.127 68 Y CA -1.085 57.054 58.100 0.066 0.000 1.037 68 Y CB 1.168 39.651 38.460 0.039 0.000 1.320 68 Y HN -0.102 nan 8.280 nan 0.000 0.446 69 H N 4.168 122.946 119.070 -0.487 0.000 3.064 69 H HA 0.322 4.878 4.556 -0.000 0.000 0.352 69 H C 0.140 175.156 175.328 -0.520 0.000 1.260 69 H CA 0.131 55.998 56.048 -0.300 0.000 1.160 69 H CB 2.261 31.924 29.762 -0.166 0.000 1.879 69 H HN 0.689 nan 8.280 nan 0.000 0.544 70 V N 0.470 120.133 119.914 -0.418 0.000 2.720 70 V HA 0.007 4.127 4.120 0.000 0.000 0.256 70 V C 0.259 176.326 176.094 -0.044 0.000 1.082 70 V CA 1.080 63.255 62.300 -0.209 0.000 1.101 70 V CB -0.485 31.263 31.823 -0.125 0.000 0.693 70 V HN 0.400 nan 8.190 nan 0.000 0.479 71 N N 1.837 120.669 118.700 0.219 0.000 2.469 71 N HA 0.365 5.105 4.740 0.000 0.000 0.253 71 N C -1.735 173.757 175.510 -0.030 0.000 0.970 71 N CA -1.835 51.259 53.050 0.073 0.000 0.940 71 N CB 1.602 40.119 38.487 0.050 0.000 1.128 71 N HN 0.188 nan 8.380 nan 0.000 0.503 72 P HA -0.205 nan 4.420 nan 0.000 0.217 72 P C 0.288 177.539 177.300 -0.083 0.000 1.158 72 P CA 1.460 64.512 63.100 -0.079 0.000 0.887 72 P CB 0.488 32.152 31.700 -0.059 0.000 0.792 73 D N -0.496 119.851 120.400 -0.087 0.000 2.310 73 D HA -0.106 4.534 4.640 0.000 0.000 0.212 73 D C 1.854 178.078 176.300 -0.126 0.000 0.965 73 D CA 0.749 54.695 54.000 -0.090 0.000 0.879 73 D CB -0.317 40.435 40.800 -0.081 0.000 0.921 73 D HN 0.306 nan 8.370 nan 0.000 0.510 74 E N 0.197 120.279 120.200 -0.198 0.000 2.358 74 E HA 0.027 4.377 4.350 0.000 0.000 0.195 74 E C 0.992 177.494 176.600 -0.162 0.000 1.010 74 E CA -0.009 56.223 56.400 -0.281 0.000 0.856 74 E CB 0.527 29.806 29.700 -0.702 0.000 0.795 74 E HN 0.395 nan 8.360 nan 0.000 0.504 75 I N 0.749 121.259 120.570 -0.100 0.000 2.556 75 I HA 0.043 4.213 4.170 0.000 0.000 0.284 75 I C 1.459 177.555 176.117 -0.034 0.000 1.114 75 I CA 0.781 62.056 61.300 -0.041 0.000 1.418 75 I CB 0.722 38.704 38.000 -0.030 0.000 1.394 75 I HN 0.200 nan 8.210 nan 0.000 0.552 76 G N 4.795 113.587 108.800 -0.014 0.000 2.217 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 76 G C 0.257 175.145 174.900 -0.020 0.000 0.990 76 G CA -0.340 44.753 45.100 -0.012 0.000 0.627 76 G HN 0.560 nan 8.290 nan 0.000 0.522 77 K N 0.588 120.967 120.400 -0.036 0.000 2.123 77 K HA 0.617 4.938 4.320 0.000 0.000 0.248 77 K C 0.207 176.791 176.600 -0.027 0.000 0.969 77 K CA -0.106 56.157 56.287 -0.041 0.000 0.882 77 K CB 1.647 34.104 32.500 -0.071 0.000 1.080 77 K HN 0.137 nan 8.250 nan 0.000 0.441 78 S N 1.466 117.154 115.700 -0.020 0.000 2.565 78 S HA 0.195 4.665 4.470 0.000 0.000 0.276 78 S C 0.040 174.638 174.600 -0.003 0.000 1.326 78 S CA -0.608 57.590 58.200 -0.004 0.000 1.045 78 S CB 0.244 63.444 63.200 -0.000 0.000 0.918 78 S HN 0.408 nan 8.310 nan 0.000 0.505 79 M N 4.635 124.245 119.600 0.017 0.000 2.341 79 M HA 0.176 4.656 4.480 0.000 0.000 0.336 79 M C 0.586 176.902 176.300 0.027 0.000 1.489 79 M CA 0.003 55.320 55.300 0.028 0.000 1.278 79 M CB 0.469 33.102 32.600 0.055 0.000 1.657 79 M HN 0.645 nan 8.290 nan 0.000 0.455 80 E N 2.010 122.220 120.200 0.015 0.000 2.465 80 E HA 0.113 4.463 4.350 0.000 0.000 0.195 80 E C 1.690 178.304 176.600 0.024 0.000 1.028 80 E CA 0.010 56.419 56.400 0.016 0.000 0.899 80 E CB 0.516 30.218 29.700 0.003 0.000 1.032 80 E HN 0.958 nan 8.360 nan 0.000 0.468 81 G N 0.934 109.755 108.800 0.035 0.000 2.470 81 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 81 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 81 G C 1.273 176.203 174.900 0.050 0.000 1.121 81 G CA 0.740 45.867 45.100 0.045 0.000 0.766 81 G HN 0.422 nan 8.290 nan 0.000 0.553 82 G N 0.532 109.364 108.800 0.052 0.000 2.176 82 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 82 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 82 G C 0.646 175.584 174.900 0.064 0.000 0.979 82 G CA 0.840 45.969 45.100 0.049 0.000 0.641 82 G HN 0.820 nan 8.290 nan 0.000 0.530 83 D N -0.329 120.129 120.400 0.097 0.000 2.559 83 D HA 0.418 5.058 4.640 0.000 0.000 0.234 83 D C 1.182 177.621 176.300 0.231 0.000 1.226 83 D CA 0.507 54.592 54.000 0.143 0.000 0.830 83 D CB -0.016 40.884 40.800 0.166 0.000 1.028 83 D HN 0.152 nan 8.370 nan 0.000 0.492 84 S N -0.057 115.748 115.700 0.175 0.000 2.540 84 S HA 0.040 4.510 4.470 0.000 0.000 0.222 84 S C 0.964 175.670 174.600 0.177 0.000 1.008 84 S CA -0.280 58.041 58.200 0.201 0.000 0.939 84 S CB 0.524 63.800 63.200 0.128 0.000 0.865 84 S HN 0.068 nan 8.310 nan 0.000 0.499 85 D N 2.338 122.807 120.400 0.115 0.000 2.144 85 D HA -0.079 4.561 4.640 0.000 0.000 0.199 85 D C 1.876 178.219 176.300 0.072 0.000 0.984 85 D CA 0.994 55.038 54.000 0.072 0.000 0.834 85 D CB -0.029 40.791 40.800 0.033 0.000 0.955 85 D HN 0.204 nan 8.370 nan 0.000 0.465 86 E N 0.194 120.422 120.200 0.046 0.000 2.204 86 E HA -0.051 4.300 4.350 0.000 0.000 0.194 86 E C 1.936 178.646 176.600 0.184 0.000 0.989 86 E CA 0.681 57.086 56.400 0.009 0.000 0.824 86 E CB -0.192 29.338 29.700 -0.283 0.000 0.756 86 E HN 0.273 nan 8.360 nan 0.000 0.477 87 A N 0.756 123.785 122.820 0.348 0.000 1.878 87 A HA 0.000 4.320 4.320 0.000 0.000 0.213 87 A C 2.329 179.992 177.584 0.132 0.000 1.192 87 A CA 0.563 52.756 52.037 0.259 0.000 0.619 87 A CB -0.531 18.580 19.000 0.186 0.000 0.837 87 A HN 0.158 nan 8.150 nan 0.000 0.446 88 L N -0.627 120.664 121.223 0.114 0.000 2.093 88 L HA -0.091 4.250 4.340 0.000 0.000 0.208 88 L C 2.317 179.222 176.870 0.058 0.000 1.085 88 L CA 1.127 56.011 54.840 0.074 0.000 0.755 88 L CB -0.315 41.784 42.059 0.067 0.000 0.904 88 L HN 0.380 nan 8.230 nan 0.000 0.435 89 I N -0.987 119.617 120.570 0.057 0.000 2.556 89 I HA -0.078 4.093 4.170 0.000 0.000 0.251 89 I C 1.303 177.443 176.117 0.038 0.000 1.105 89 I CA 0.609 61.933 61.300 0.040 0.000 1.436 89 I CB -0.024 37.994 38.000 0.030 0.000 1.139 89 I HN 0.217 nan 8.210 nan 0.000 0.438 90 N N 1.041 119.768 118.700 0.045 0.000 2.203 90 N HA 0.239 4.979 4.740 0.000 0.000 0.207 90 N C 0.763 176.306 175.510 0.055 0.000 1.130 90 N CA 0.670 53.744 53.050 0.040 0.000 0.861 90 N CB 1.022 39.523 38.487 0.023 0.000 1.005 90 N HN 0.220 nan 8.380 nan 0.000 0.507 91 A N 0.401 123.264 122.820 0.071 0.000 2.826 91 A HA -0.228 4.092 4.320 0.000 0.000 0.274 91 A C 0.136 177.777 177.584 0.095 0.000 1.443 91 A CA 1.076 53.157 52.037 0.073 0.000 0.833 91 A CB -1.620 17.409 19.000 0.047 0.000 1.023 91 A HN 0.086 nan 8.150 nan 0.000 0.600 92 K N 0.328 120.818 120.400 0.151 0.000 2.118 92 K HA 0.633 4.953 4.320 0.000 0.000 0.264 92 K C 0.056 176.830 176.600 0.290 0.000 1.000 92 K CA -0.155 56.257 56.287 0.209 0.000 0.929 92 K CB 1.252 33.879 32.500 0.212 0.000 1.021 92 K HN 0.334 nan 8.250 nan 0.000 0.463 93 S N 1.538 117.372 115.700 0.224 0.000 2.473 93 S HA 0.672 5.142 4.470 0.000 0.000 0.307 93 S C -1.097 173.605 174.600 0.170 0.000 1.094 93 S CA -0.786 57.453 58.200 0.065 0.000 1.070 93 S CB 0.474 63.679 63.200 0.009 0.000 1.019 93 S HN 0.555 nan 8.310 nan 0.000 0.480 94 Y N -1.044 119.266 120.300 0.016 0.000 2.713 94 Y HA 0.704 5.254 4.550 0.000 0.000 0.335 94 Y C -1.440 174.470 175.900 0.017 0.000 1.222 94 Y CA -1.477 56.633 58.100 0.017 0.000 1.061 94 Y CB 0.263 38.737 38.460 0.023 0.000 1.314 94 Y HN 0.267 nan 8.280 nan 0.000 0.453 95 V N 2.606 122.637 119.914 0.196 0.000 2.481 95 V HA 0.745 4.866 4.120 0.000 0.000 0.286 95 V C -0.107 176.132 176.094 0.241 0.000 1.042 95 V CA 0.171 62.543 62.300 0.119 0.000 0.928 95 V CB 1.118 32.980 31.823 0.066 0.000 0.986 95 V HN 1.008 nan 8.190 nan 0.000 0.462 96 S N 3.633 119.448 115.700 0.192 0.000 2.697 96 S HA 0.844 5.315 4.470 0.000 0.000 0.289 96 S C -1.075 173.614 174.600 0.148 0.000 1.149 96 S CA -0.818 57.509 58.200 0.212 0.000 0.850 96 S CB 2.084 65.463 63.200 0.299 0.000 1.151 96 S HN 0.773 nan 8.310 nan 0.000 0.491 97 V N 0.559 120.555 119.914 0.136 0.000 2.686 97 V HA 0.884 5.004 4.120 0.000 0.000 0.306 97 V C -0.988 175.176 176.094 0.117 0.000 1.065 97 V CA -0.410 61.965 62.300 0.125 0.000 0.894 97 V CB 1.729 33.622 31.823 0.116 0.000 1.004 97 V HN 1.109 nan 8.190 nan 0.000 0.424 98 R N 3.882 124.455 120.500 0.122 0.000 2.664 98 R HA 0.376 4.716 4.340 0.000 0.000 0.266 98 R C -1.518 174.842 176.300 0.100 0.000 1.046 98 R CA -0.856 55.305 56.100 0.103 0.000 0.885 98 R CB 1.852 32.212 30.300 0.101 0.000 1.254 98 R HN 0.723 nan 8.270 nan 0.000 0.465 99 K N 1.693 122.138 120.400 0.075 0.000 2.184 99 K HA 0.293 4.613 4.320 0.000 0.000 0.259 99 K C -0.108 176.517 176.600 0.043 0.000 1.119 99 K CA -0.180 56.144 56.287 0.061 0.000 0.991 99 K CB 0.652 33.182 32.500 0.049 0.000 1.522 99 K HN 0.690 nan 8.250 nan 0.000 0.405 100 G N 0.474 109.296 108.800 0.037 0.000 2.510 100 G HA2 -0.024 3.937 3.960 0.000 0.000 0.280 100 G HA3 -0.024 3.937 3.960 0.000 0.000 0.280 100 G C 0.909 175.799 174.900 -0.016 0.000 1.386 100 G CA -0.115 44.988 45.100 0.004 0.000 1.047 100 G HN 0.594 nan 8.290 nan 0.000 0.527 101 S N -1.000 114.677 115.700 -0.038 0.000 2.402 101 S HA -0.120 4.351 4.470 0.000 0.000 0.233 101 S C 2.036 176.616 174.600 -0.033 0.000 1.030 101 S CA 1.328 59.504 58.200 -0.040 0.000 1.003 101 S CB -0.367 62.795 63.200 -0.063 0.000 0.813 101 S HN 0.346 nan 8.310 nan 0.000 0.477 102 L N 1.365 122.552 121.223 -0.060 0.000 2.591 102 L HA 0.371 4.711 4.340 0.000 0.000 0.228 102 L C 1.309 178.189 176.870 0.017 0.000 1.133 102 L CA 0.174 54.987 54.840 -0.045 0.000 0.880 102 L CB -0.932 41.034 42.059 -0.155 0.000 1.033 102 L HN 0.679 nan 8.230 nan 0.000 0.450 103 G N -0.487 108.328 108.800 0.025 0.000 2.555 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 103 G C -0.464 174.483 174.900 0.079 0.000 1.275 103 G CA -0.473 44.657 45.100 0.050 0.000 0.871 103 G HN -0.052 nan 8.290 nan 0.000 0.603 104 S N -0.087 115.658 115.700 0.076 0.000 2.546 104 S HA 0.526 4.996 4.470 0.000 0.000 0.290 104 S C 0.749 175.419 174.600 0.116 0.000 1.262 104 S CA 1.039 59.294 58.200 0.091 0.000 1.083 104 S CB -0.565 62.684 63.200 0.081 0.000 0.859 104 S HN 2.157 nan 8.310 nan 0.000 0.495 105 S N 4.933 120.721 115.700 0.146 0.000 2.564 105 S HA 0.616 5.086 4.470 0.000 0.000 0.274 105 S C -0.919 173.774 174.600 0.154 0.000 1.124 105 S CA -1.084 57.218 58.200 0.171 0.000 0.869 105 S CB 0.883 64.262 63.200 0.298 0.000 1.105 105 S HN 0.603 nan 8.310 nan 0.000 0.472 106 L N 1.532 122.832 121.223 0.128 0.000 2.312 106 L HA 0.634 4.974 4.340 0.000 0.000 0.281 106 L C -0.225 176.698 176.870 0.089 0.000 1.070 106 L CA -0.590 54.314 54.840 0.108 0.000 0.805 106 L CB 1.093 43.198 42.059 0.077 0.000 1.174 106 L HN 0.689 nan 8.230 nan 0.000 0.434 107 R N 1.547 122.094 120.500 0.078 0.000 2.621 107 R HA 0.587 4.927 4.340 0.000 0.000 0.292 107 R C -0.310 175.981 176.300 -0.014 0.000 0.969 107 R CA -0.559 55.562 56.100 0.036 0.000 0.887 107 R CB 1.856 32.206 30.300 0.085 0.000 1.180 107 R HN 0.652 nan 8.270 nan 0.000 0.450 108 G N 2.197 110.964 108.800 -0.055 0.000 2.368 108 G HA2 0.485 4.446 3.960 0.000 0.000 0.320 108 G HA3 0.485 4.446 3.960 0.000 0.000 0.320 108 G C -0.797 173.999 174.900 -0.174 0.000 1.158 108 G CA -0.564 44.471 45.100 -0.107 0.000 0.912 108 G HN 0.283 nan 8.290 nan 0.000 0.456 109 K N 1.030 121.222 120.400 -0.348 0.000 2.318 109 K HA 0.720 5.040 4.320 0.000 0.000 0.249 109 K C -1.071 175.303 176.600 -0.377 0.000 0.942 109 K CA -0.823 55.222 56.287 -0.403 0.000 0.808 109 K CB 2.440 34.543 32.500 -0.662 0.000 1.189 109 K HN 0.453 nan 8.250 nan 0.000 0.428 110 S N 1.993 117.573 115.700 -0.199 0.000 2.533 110 S HA 0.474 4.945 4.470 0.000 0.000 0.271 110 S C -2.882 171.690 174.600 -0.046 0.000 1.143 110 S CA -1.260 56.876 58.200 -0.107 0.000 0.891 110 S CB 1.612 64.768 63.200 -0.074 0.000 1.105 110 S HN 0.345 nan 8.310 nan 0.000 0.468 111 P HA 0.385 nan 4.420 nan 0.000 0.274 111 P C -0.861 176.443 177.300 0.006 0.000 1.237 111 P CA -0.415 62.694 63.100 0.014 0.000 0.793 111 P CB 0.516 32.237 31.700 0.035 0.000 0.977 112 I N 1.830 122.406 120.570 0.010 0.000 2.336 112 I HA 0.282 4.452 4.170 0.000 0.000 0.292 112 I C 0.652 176.776 176.117 0.011 0.000 0.991 112 I CA -0.351 60.953 61.300 0.006 0.000 1.227 112 I CB 0.964 38.967 38.000 0.006 0.000 1.366 112 I HN 0.250 nan 8.210 nan 0.000 0.466 113 Q N 4.176 123.981 119.800 0.009 0.000 2.394 113 Q HA 0.304 4.645 4.340 0.000 0.000 0.273 113 Q C -1.107 174.898 176.000 0.008 0.000 1.089 113 Q CA -0.998 54.812 55.803 0.011 0.000 0.812 113 Q CB 2.657 31.402 28.738 0.012 0.000 1.353 113 Q HN 0.649 nan 8.270 nan 0.000 0.438 114 D N 0.217 120.622 120.400 0.009 0.000 2.478 114 D HA 0.267 4.907 4.640 0.000 0.000 0.269 114 D C 0.524 176.828 176.300 0.006 0.000 1.232 114 D CA -0.340 53.665 54.000 0.007 0.000 1.059 114 D CB 0.405 41.209 40.800 0.008 0.000 1.104 114 D HN 0.503 nan 8.370 nan 0.000 0.566 115 A N -0.817 122.006 122.820 0.005 0.000 2.070 115 A HA -0.098 4.222 4.320 0.000 0.000 0.220 115 A C 1.996 179.584 177.584 0.006 0.000 1.159 115 A CA 2.246 54.285 52.037 0.005 0.000 0.656 115 A CB -1.383 17.619 19.000 0.004 0.000 0.800 115 A HN 0.745 nan 8.150 nan 0.000 0.453 116 T N -4.736 109.822 114.554 0.007 0.000 3.085 116 T HA 0.352 4.702 4.350 0.000 0.000 0.263 116 T C 1.485 176.190 174.700 0.008 0.000 1.127 116 T CA 1.250 63.354 62.100 0.007 0.000 1.103 116 T CB -0.014 68.858 68.868 0.007 0.000 0.921 116 T HN 1.649 nan 8.240 nan 0.000 0.510 117 G N 1.781 110.586 108.800 0.009 0.000 2.194 117 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 117 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 117 G C 0.035 174.943 174.900 0.013 0.000 0.987 117 G CA 0.116 45.223 45.100 0.011 0.000 0.635 117 G HN 1.015 nan 8.290 nan 0.000 0.520 118 K N 0.651 121.059 120.400 0.013 0.000 2.202 118 K HA 0.638 4.959 4.320 0.000 0.000 0.264 118 K C 0.221 176.832 176.600 0.017 0.000 1.010 118 K CA -0.647 55.649 56.287 0.015 0.000 0.940 118 K CB 1.652 34.160 32.500 0.014 0.000 0.983 118 K HN 0.115 nan 8.250 nan 0.000 0.475 119 V N 4.330 124.257 119.914 0.021 0.000 2.508 119 V HA 0.057 4.178 4.120 0.000 0.000 0.281 119 V C 1.018 177.125 176.094 0.022 0.000 1.041 119 V CA -0.207 62.108 62.300 0.024 0.000 1.016 119 V CB 0.325 32.167 31.823 0.031 0.000 0.984 119 V HN 0.892 nan 8.190 nan 0.000 0.478 120 I N 1.499 122.081 120.570 0.020 0.000 4.154 120 I HA 0.753 4.923 4.170 0.000 0.000 0.334 120 I C 0.625 176.756 176.117 0.023 0.000 1.371 120 I CA 0.181 61.493 61.300 0.020 0.000 1.110 120 I CB 0.551 38.561 38.000 0.015 0.000 1.085 120 I HN 0.674 nan 8.210 nan 0.000 0.398 121 G N 1.449 110.264 108.800 0.025 0.000 2.325 121 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 121 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 121 G C -2.134 172.784 174.900 0.029 0.000 1.274 121 G CA -0.380 44.737 45.100 0.029 0.000 0.857 121 G HN 0.172 nan 8.290 nan 0.000 0.499 122 I N -0.726 119.862 120.570 0.030 0.000 2.841 122 I HA 0.662 4.832 4.170 0.000 0.000 0.298 122 I C -1.371 174.757 176.117 0.018 0.000 1.304 122 I CA -1.032 60.282 61.300 0.023 0.000 1.019 122 I CB 2.211 40.234 38.000 0.037 0.000 1.282 122 I HN 0.466 nan 8.210 nan 0.000 0.432 123 V N 5.040 124.951 119.914 -0.005 0.000 2.495 123 V HA 0.525 4.646 4.120 0.000 0.000 0.298 123 V C -0.341 175.741 176.094 -0.020 0.000 1.031 123 V CA -0.464 61.831 62.300 -0.008 0.000 0.871 123 V CB 1.725 33.530 31.823 -0.031 0.000 0.988 123 V HN 0.697 nan 8.190 nan 0.000 0.432 124 S N 4.001 119.712 115.700 0.018 0.000 2.552 124 S HA 0.698 5.169 4.470 0.000 0.000 0.314 124 S C -0.983 173.620 174.600 0.005 0.000 1.099 124 S CA -0.437 57.777 58.200 0.024 0.000 1.070 124 S CB 1.371 64.639 63.200 0.115 0.000 0.998 124 S HN 0.467 nan 8.310 nan 0.000 0.474 125 V N 4.709 124.573 119.914 -0.082 0.000 2.370 125 V HA 0.771 4.892 4.120 0.000 0.000 0.283 125 V C 0.816 176.714 176.094 -0.326 0.000 1.023 125 V CA -0.301 61.884 62.300 -0.191 0.000 0.857 125 V CB 1.264 33.023 31.823 -0.106 0.000 0.985 125 V HN 0.952 nan 8.190 nan 0.000 0.443 126 G N 3.346 111.627 108.800 -0.864 0.000 2.482 126 G HA2 0.667 4.628 3.960 0.000 0.000 0.317 126 G HA3 0.667 4.628 3.960 0.000 0.000 0.317 126 G C -1.925 172.485 174.900 -0.816 0.000 1.241 126 G CA -0.434 44.076 45.100 -0.983 0.000 0.967 126 G HN 0.446 nan 8.290 nan 0.000 0.482 127 Y N 0.763 120.847 120.300 -0.360 0.000 2.326 127 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 127 Y C 0.911 176.757 175.900 -0.089 0.000 0.962 127 Y CA -0.896 57.083 58.100 -0.202 0.000 1.167 127 Y CB 2.024 40.387 38.460 -0.162 0.000 1.148 127 Y HN 0.631 nan 8.280 nan 0.000 0.463 128 T N 0.696 115.292 114.554 0.070 0.000 2.834 128 T HA 0.243 4.593 4.350 0.000 0.000 0.298 128 T C 1.309 176.031 174.700 0.036 0.000 0.966 128 T CA -0.305 61.849 62.100 0.091 0.000 1.141 128 T CB 0.471 69.394 68.868 0.091 0.000 0.905 128 T HN 0.663 nan 8.240 nan 0.000 0.535 129 I N 1.676 122.260 120.570 0.023 0.000 2.226 129 I HA -0.134 4.036 4.170 0.000 0.000 0.245 129 I C 2.849 178.954 176.117 -0.020 0.000 1.100 129 I CA 1.391 62.661 61.300 -0.050 0.000 1.374 129 I CB -0.308 37.684 38.000 -0.012 0.000 1.057 129 I HN 0.799 nan 8.210 nan 0.000 0.413 130 E N 1.463 121.679 120.200 0.027 0.000 2.204 130 E HA -0.262 4.088 4.350 0.000 0.000 0.195 130 E C 1.762 178.372 176.600 0.016 0.000 0.990 130 E CA 1.475 57.904 56.400 0.048 0.000 0.821 130 E CB -0.026 29.702 29.700 0.047 0.000 0.750 130 E HN 0.611 nan 8.360 nan 0.000 0.477 131 Q N 0.145 119.932 119.800 -0.021 0.000 2.403 131 Q HA 0.203 4.543 4.340 0.000 0.000 0.203 131 Q C 0.490 176.410 176.000 -0.134 0.000 0.932 131 Q CA -0.275 55.495 55.803 -0.055 0.000 0.945 131 Q CB 0.378 29.098 28.738 -0.029 0.000 1.045 131 Q HN 0.244 nan 8.270 nan 0.000 0.511 132 L N 1.523 122.618 121.223 -0.213 0.000 2.483 132 L HA 0.000 4.341 4.340 0.000 0.000 0.276 132 L C 0.436 176.962 176.870 -0.574 0.000 1.213 132 L CA -0.046 54.588 54.840 -0.343 0.000 0.843 132 L CB 0.253 42.064 42.059 -0.413 0.000 1.107 132 L HN 0.029 nan 8.230 nan 0.000 0.487 133 E N 2.657 122.598 120.200 -0.433 0.000 2.044 133 E HA 0.128 4.478 4.350 0.000 0.000 0.282 133 E C -0.427 175.848 176.600 -0.542 0.000 1.031 133 E CA -0.300 55.855 56.400 -0.408 0.000 0.824 133 E CB 0.197 29.748 29.700 -0.249 0.000 1.076 133 E HN 0.227 nan 8.360 nan 0.000 0.395 134 H N 3.376 122.318 119.070 -0.212 0.000 2.757 134 H HA 0.119 4.675 4.556 -0.000 0.000 0.370 134 H C 0.394 175.512 175.328 -0.350 0.000 1.172 134 H CA 0.354 56.269 56.048 -0.223 0.000 1.426 134 H CB 0.527 30.250 29.762 -0.065 0.000 1.438 134 H HN 0.594 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.165 119.070 0.158 0.000 2.539 135 H HA 0.000 4.557 4.556 0.001 0.000 0.296 135 H CA 0.000 56.100 56.048 0.087 0.000 1.023 135 H CB 0.000 29.801 29.762 0.066 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496