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 1yrx_1_A DATA FIRST_RESID 13 DATA SEQUENCE AGHMVSCCYR SLAAPDLTLR DLLDIVETSQ AHNARAQLTG ALFYSQGVFF DATA SEQUENCE QWLEGRPAAV AEVMTHIQRD RRHSNVEILA EEPIAKRRFA GWHMQLSCSE DATA SEQUENCE ADMRSLGLAE SRQIVTVG 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.346 177.584 -0.396 0.000 1.274 13 A CA 0.000 51.879 52.037 -0.263 0.000 0.836 13 A CB 0.000 18.848 19.000 -0.254 0.000 0.831 14 G N 0.776 109.333 108.800 -0.406 0.000 4.716 14 G HA2 0.470 4.437 3.960 0.010 0.000 0.282 14 G HA3 0.470 4.437 3.960 0.010 0.000 0.282 14 G C 0.071 174.853 174.900 -0.197 0.000 1.173 14 G CA 0.145 45.087 45.100 -0.263 0.000 0.913 14 G HN 0.896 nan 8.290 nan 0.000 0.566 15 H N -0.610 118.477 119.070 0.027 0.000 2.679 15 H HA 0.554 5.117 4.556 0.011 0.000 0.369 15 H C -0.367 174.984 175.328 0.039 0.000 1.178 15 H CA -0.139 55.929 56.048 0.033 0.000 1.419 15 H CB 1.127 30.907 29.762 0.029 0.000 1.458 15 H HN 0.039 nan 8.280 nan 0.000 0.605 16 M N 1.636 121.354 119.600 0.197 0.000 2.572 16 M HA 0.365 4.852 4.480 0.010 0.000 0.299 16 M C -0.527 175.850 176.300 0.130 0.000 1.205 16 M CA -1.216 54.168 55.300 0.141 0.000 0.876 16 M CB 3.062 35.732 32.600 0.117 0.000 1.728 16 M HN 0.580 nan 8.290 nan 0.000 0.458 17 V N -1.484 118.496 119.914 0.111 0.000 3.046 17 V HA 0.854 4.980 4.120 0.010 0.000 0.316 17 V C -0.736 175.418 176.094 0.100 0.000 1.104 17 V CA -0.559 61.796 62.300 0.091 0.000 1.006 17 V CB 1.917 33.774 31.823 0.057 0.000 1.058 17 V HN 0.847 nan 8.190 nan 0.000 0.440 18 S N 0.726 116.477 115.700 0.085 0.000 2.502 18 S HA 0.714 5.190 4.470 0.010 0.000 0.304 18 S C -0.885 173.659 174.600 -0.093 0.000 1.097 18 S CA -0.383 57.858 58.200 0.069 0.000 1.045 18 S CB 1.033 64.363 63.200 0.217 0.000 1.019 18 S HN 1.336 nan 8.310 nan 0.000 0.481 19 C N 4.692 123.861 119.300 -0.217 0.000 2.626 19 C HA 0.875 5.341 4.460 0.010 0.000 0.310 19 C C -0.467 174.190 174.990 -0.555 0.000 1.191 19 C CA -0.502 58.351 59.018 -0.275 0.000 1.517 19 C CB 0.133 27.807 27.740 -0.110 0.000 2.102 19 C HN 1.006 nan 8.230 nan 0.000 0.479 20 C N 6.355 125.301 119.300 -0.590 0.000 2.609 20 C HA 0.939 5.406 4.460 0.010 0.000 0.313 20 C C -1.327 173.466 174.990 -0.329 0.000 1.175 20 C CA -0.334 58.214 59.018 -0.784 0.000 1.434 20 C CB 0.706 27.660 27.740 -1.310 0.000 2.005 20 C HN 1.044 nan 8.230 nan 0.000 0.471 21 Y N 3.329 123.401 120.300 -0.380 0.000 2.588 21 Y HA 0.872 5.427 4.550 0.009 0.000 0.343 21 Y C -0.713 175.156 175.900 -0.053 0.000 1.065 21 Y CA -1.065 56.943 58.100 -0.154 0.000 1.038 21 Y CB 0.886 39.284 38.460 -0.104 0.000 1.297 21 Y HN 0.874 nan 8.280 nan 0.000 0.467 22 R N 1.171 121.804 120.500 0.221 0.000 2.787 22 R HA 0.929 5.275 4.340 0.010 0.000 0.271 22 R C -1.127 175.409 176.300 0.394 0.000 0.993 22 R CA -0.504 55.769 56.100 0.289 0.000 0.993 22 R CB 1.949 32.420 30.300 0.284 0.000 1.155 22 R HN 1.015 nan 8.270 nan 0.000 0.486 23 S N 0.829 116.760 115.700 0.385 0.000 2.588 23 S HA 0.443 4.920 4.470 0.010 0.000 0.269 23 S C -0.959 173.816 174.600 0.291 0.000 1.157 23 S CA -1.149 57.240 58.200 0.316 0.000 0.824 23 S CB 1.121 64.527 63.200 0.343 0.000 1.126 23 S HN 0.488 nan 8.310 nan 0.000 0.464 24 L N 2.124 123.474 121.223 0.210 0.000 2.264 24 L HA 0.636 4.982 4.340 0.010 0.000 0.289 24 L C 0.841 177.865 176.870 0.256 0.000 1.044 24 L CA -0.768 54.172 54.840 0.166 0.000 0.807 24 L CB 1.151 43.271 42.059 0.101 0.000 1.192 24 L HN 1.012 nan 8.230 nan 0.000 0.425 25 A N 3.419 126.328 122.820 0.149 0.000 2.540 25 A HA 0.432 4.758 4.320 0.010 0.000 0.239 25 A C 0.734 178.435 177.584 0.195 0.000 1.061 25 A CA -0.119 52.025 52.037 0.177 0.000 0.758 25 A CB 0.261 19.174 19.000 -0.145 0.000 0.991 25 A HN 0.843 nan 8.150 nan 0.000 0.502 26 A N 4.774 127.741 122.820 0.244 0.000 2.566 26 A HA 0.381 4.708 4.320 0.010 0.000 0.245 26 A C -0.903 176.745 177.584 0.106 0.000 1.056 26 A CA -0.440 51.692 52.037 0.157 0.000 0.757 26 A CB -0.407 18.681 19.000 0.147 0.000 0.979 26 A HN 0.674 nan 8.150 nan 0.000 0.508 27 P HA -0.179 nan 4.420 nan 0.000 0.217 27 P C 0.456 177.786 177.300 0.050 0.000 1.151 27 P CA 1.869 65.004 63.100 0.059 0.000 0.849 27 P CB -0.005 31.724 31.700 0.048 0.000 0.787 28 D N -1.595 118.835 120.400 0.051 0.000 2.460 28 D HA 0.064 4.710 4.640 0.010 0.000 0.229 28 D C 0.307 176.632 176.300 0.042 0.000 1.170 28 D CA -0.579 53.445 54.000 0.039 0.000 0.827 28 D CB -0.968 39.853 40.800 0.035 0.000 0.973 28 D HN 0.029 nan 8.370 nan 0.000 0.496 29 L N 0.453 121.707 121.223 0.051 0.000 2.485 29 L HA 0.253 4.599 4.340 0.010 0.000 0.275 29 L C 0.286 177.167 176.870 0.018 0.000 1.207 29 L CA 0.808 55.679 54.840 0.051 0.000 0.855 29 L CB 0.994 43.095 42.059 0.071 0.000 1.114 29 L HN -0.019 nan 8.230 nan 0.000 0.485 30 T N 3.400 117.964 114.554 0.017 0.000 2.930 30 T HA 0.266 4.622 4.350 0.010 0.000 0.290 30 T C 0.684 175.383 174.700 -0.002 0.000 1.052 30 T CA -0.592 61.512 62.100 0.006 0.000 1.017 30 T CB 1.494 70.369 68.868 0.011 0.000 1.137 30 T HN 0.561 nan 8.240 nan 0.000 0.511 31 L N 2.394 123.613 121.223 -0.006 0.000 2.042 31 L HA 0.045 4.391 4.340 0.010 0.000 0.210 31 L C 2.575 179.446 176.870 0.001 0.000 1.076 31 L CA 1.897 56.733 54.840 -0.006 0.000 0.749 31 L CB -0.739 41.317 42.059 -0.005 0.000 0.893 31 L HN 0.636 nan 8.230 nan 0.000 0.432 32 R N -0.535 119.967 120.500 0.002 0.000 2.096 32 R HA -0.206 4.140 4.340 0.010 0.000 0.240 32 R C 1.941 178.242 176.300 0.002 0.000 1.139 32 R CA 2.058 58.159 56.100 0.002 0.000 0.952 32 R CB -0.381 29.920 30.300 0.001 0.000 0.854 32 R HN 0.436 nan 8.270 nan 0.000 0.436 33 D N 0.500 120.904 120.400 0.007 0.000 2.123 33 D HA -0.191 4.456 4.640 0.010 0.000 0.196 33 D C 2.016 178.322 176.300 0.011 0.000 0.992 33 D CA 1.310 55.315 54.000 0.009 0.000 0.833 33 D CB -0.167 40.650 40.800 0.027 0.000 0.954 33 D HN 0.321 nan 8.370 nan 0.000 0.455 34 L N 0.089 121.325 121.223 0.022 0.000 2.109 34 L HA -0.122 4.224 4.340 0.010 0.000 0.207 34 L C 2.427 179.315 176.870 0.029 0.000 1.086 34 L CA 0.246 55.107 54.840 0.035 0.000 0.760 34 L CB -0.298 41.776 42.059 0.026 0.000 0.910 34 L HN 0.037 nan 8.230 nan 0.000 0.437 35 L N 0.049 121.283 121.223 0.018 0.000 1.989 35 L HA -0.260 4.086 4.340 0.010 0.000 0.211 35 L C 2.129 179.002 176.870 0.005 0.000 1.071 35 L CA 1.967 56.817 54.840 0.016 0.000 0.749 35 L CB -0.709 41.356 42.059 0.009 0.000 0.890 35 L HN 0.243 nan 8.230 nan 0.000 0.431 36 D N -0.223 120.172 120.400 -0.009 0.000 2.104 36 D HA -0.233 4.413 4.640 0.010 0.000 0.194 36 D C 2.335 178.607 176.300 -0.047 0.000 0.994 36 D CA 2.129 56.111 54.000 -0.030 0.000 0.830 36 D CB -0.281 40.497 40.800 -0.036 0.000 0.959 36 D HN 0.458 nan 8.370 nan 0.000 0.452 37 I N 0.682 121.224 120.570 -0.046 0.000 2.163 37 I HA -0.255 3.921 4.170 0.010 0.000 0.243 37 I C 2.551 178.645 176.117 -0.038 0.000 1.085 37 I CA 0.769 62.025 61.300 -0.074 0.000 1.347 37 I CB -0.231 37.719 38.000 -0.085 0.000 1.044 37 I HN -0.112 nan 8.210 nan 0.000 0.408 38 V N 0.569 120.510 119.914 0.045 0.000 2.261 38 V HA -0.279 3.847 4.120 0.010 0.000 0.246 38 V C 2.371 178.488 176.094 0.039 0.000 1.047 38 V CA 1.996 64.376 62.300 0.133 0.000 1.015 38 V CB -0.687 31.229 31.823 0.156 0.000 0.642 38 V HN 0.426 nan 8.190 nan 0.000 0.446 39 E N -0.111 120.093 120.200 0.008 0.000 2.085 39 E HA -0.199 4.158 4.350 0.010 0.000 0.194 39 E C 2.283 178.843 176.600 -0.066 0.000 0.994 39 E CA 1.894 58.285 56.400 -0.016 0.000 0.801 39 E CB -0.313 29.378 29.700 -0.015 0.000 0.743 39 E HN 0.607 nan 8.360 nan 0.000 0.453 40 T N 0.534 115.030 114.554 -0.097 0.000 2.674 40 T HA -0.128 4.229 4.350 0.010 0.000 0.265 40 T C 2.185 176.766 174.700 -0.199 0.000 1.039 40 T CA 1.389 63.408 62.100 -0.135 0.000 1.150 40 T CB -0.238 68.539 68.868 -0.152 0.000 0.864 40 T HN 0.042 nan 8.240 nan 0.000 0.427 41 S N 1.483 116.995 115.700 -0.315 0.000 2.359 41 S HA -0.167 4.309 4.470 0.010 0.000 0.224 41 S C 2.260 176.487 174.600 -0.621 0.000 1.035 41 S CA 1.166 58.998 58.200 -0.613 0.000 1.018 41 S CB -0.417 62.122 63.200 -1.102 0.000 0.876 41 S HN 0.533 nan 8.310 nan 0.000 0.448 42 Q N 0.643 120.206 119.800 -0.394 0.000 2.096 42 Q HA -0.117 4.229 4.340 0.010 0.000 0.204 42 Q C 2.499 178.428 176.000 -0.118 0.000 0.982 42 Q CA 1.547 57.263 55.803 -0.144 0.000 0.850 42 Q CB -0.365 28.404 28.738 0.052 0.000 0.901 42 Q HN 0.613 nan 8.270 nan 0.000 0.422 43 A N 0.423 123.181 122.820 -0.103 0.000 1.872 43 A HA -0.206 4.120 4.320 0.010 0.000 0.214 43 A C 1.946 179.481 177.584 -0.082 0.000 1.187 43 A CA 1.458 53.454 52.037 -0.069 0.000 0.614 43 A CB -0.727 18.244 19.000 -0.049 0.000 0.826 43 A HN 0.456 nan 8.150 nan 0.000 0.442 44 H N 0.057 119.015 119.070 -0.188 0.000 2.363 44 H HA -0.068 4.496 4.556 0.012 0.000 0.301 44 H C 1.622 176.841 175.328 -0.182 0.000 1.074 44 H CA 1.614 57.553 56.048 -0.182 0.000 1.354 44 H CB -0.046 29.586 29.762 -0.217 0.000 1.397 44 H HN 0.383 nan 8.280 nan 0.000 0.516 45 N N 0.990 119.530 118.700 -0.266 0.000 2.166 45 N HA -0.106 4.640 4.740 0.010 0.000 0.186 45 N C 2.025 177.424 175.510 -0.186 0.000 1.019 45 N CA 1.295 54.181 53.050 -0.273 0.000 0.856 45 N CB -0.538 37.706 38.487 -0.405 0.000 0.993 45 N HN 0.420 nan 8.380 nan 0.000 0.426 46 A N 1.132 123.869 122.820 -0.138 0.000 1.873 46 A HA -0.113 4.213 4.320 0.010 0.000 0.215 46 A C 2.241 179.756 177.584 -0.114 0.000 1.186 46 A CA 1.328 53.318 52.037 -0.078 0.000 0.616 46 A CB -0.501 18.477 19.000 -0.035 0.000 0.823 46 A HN 0.259 nan 8.150 nan 0.000 0.442 47 R N -0.259 120.139 120.500 -0.169 0.000 2.091 47 R HA -0.098 4.248 4.340 0.010 0.000 0.238 47 R C 1.911 178.088 176.300 -0.205 0.000 1.136 47 R CA 1.595 57.591 56.100 -0.173 0.000 0.959 47 R CB -0.327 29.865 30.300 -0.179 0.000 0.856 47 R HN 0.410 nan 8.270 nan 0.000 0.437 48 A N -0.003 122.616 122.820 -0.335 0.000 2.275 48 A HA 0.073 4.399 4.320 0.010 0.000 0.212 48 A C 0.127 177.624 177.584 -0.145 0.000 1.201 48 A CA 0.146 52.013 52.037 -0.282 0.000 0.843 48 A CB 0.151 18.862 19.000 -0.481 0.000 0.873 48 A HN 0.557 nan 8.150 nan 0.000 0.492 49 Q N -1.108 118.624 119.800 -0.113 0.000 2.464 49 Q HA -0.142 4.204 4.340 0.010 0.000 0.304 49 Q C -1.137 174.859 176.000 -0.006 0.000 1.401 49 Q CA 0.425 56.205 55.803 -0.037 0.000 0.806 49 Q CB -1.789 26.938 28.738 -0.018 0.000 1.134 49 Q HN 0.623 nan 8.270 nan 0.000 0.411 50 L N 1.206 122.417 121.223 -0.021 0.000 2.280 50 L HA 0.497 4.843 4.340 0.010 0.000 0.287 50 L C 0.818 177.748 176.870 0.100 0.000 1.023 50 L CA -0.403 54.453 54.840 0.027 0.000 0.819 50 L CB 1.373 43.421 42.059 -0.019 0.000 1.212 50 L HN 0.188 nan 8.230 nan 0.000 0.420 51 T N -0.443 114.208 114.554 0.162 0.000 2.952 51 T HA 0.960 5.316 4.350 0.010 0.000 0.286 51 T C 0.203 175.016 174.700 0.187 0.000 1.024 51 T CA -0.109 62.131 62.100 0.232 0.000 1.029 51 T CB 2.534 71.550 68.868 0.247 0.000 1.094 51 T HN 0.861 nan 8.240 nan 0.000 0.515 52 G N -0.221 108.577 108.800 -0.003 0.000 2.347 52 G HA2 0.566 4.533 3.960 0.010 0.000 0.224 52 G HA3 0.566 4.533 3.960 0.010 0.000 0.224 52 G C -1.388 172.982 174.900 -0.883 0.000 1.318 52 G CA -0.103 44.575 45.100 -0.704 0.000 1.016 52 G HN 1.821 nan 8.290 nan 0.000 0.469 53 A N -1.320 121.002 122.820 -0.831 0.000 2.582 53 A HA 0.772 5.098 4.320 0.010 0.000 0.297 53 A C -1.831 175.350 177.584 -0.671 0.000 1.059 53 A CA -0.093 51.288 52.037 -1.094 0.000 0.705 53 A CB 1.679 20.013 19.000 -1.110 0.000 1.279 53 A HN 2.197 nan 8.150 nan 0.000 0.404 54 L N 1.656 122.378 121.223 -0.835 0.000 2.322 54 L HA 0.900 5.247 4.340 0.010 0.000 0.281 54 L C -1.567 175.034 176.870 -0.448 0.000 1.014 54 L CA -0.469 54.185 54.840 -0.310 0.000 0.815 54 L CB 0.611 42.659 42.059 -0.019 0.000 1.247 54 L HN 0.527 nan 8.230 nan 0.000 0.421 55 F N 4.848 124.866 119.950 0.113 0.000 2.469 55 F HA 0.464 5.000 4.527 0.015 0.000 0.332 55 F C -0.778 175.220 175.800 0.330 0.000 1.103 55 F CA -0.449 57.666 58.000 0.192 0.000 0.979 55 F CB 1.522 40.651 39.000 0.216 0.000 1.137 55 F HN 0.451 nan 8.300 nan 0.000 0.463 56 Y N 1.731 122.228 120.300 0.327 0.000 2.409 56 Y HA 0.665 5.221 4.550 0.010 0.000 0.343 56 Y C -0.715 175.254 175.900 0.115 0.000 0.973 56 Y CA -0.574 57.639 58.100 0.188 0.000 1.064 56 Y CB 1.861 40.400 38.460 0.131 0.000 1.207 56 Y HN 0.593 nan 8.280 nan 0.000 0.452 57 S N 4.402 119.556 115.700 -0.910 0.000 2.548 57 S HA 0.217 4.693 4.470 0.010 0.000 0.278 57 S C -1.504 172.666 174.600 -0.717 0.000 1.150 57 S CA -0.690 57.158 58.200 -0.586 0.000 0.907 57 S CB 1.105 64.185 63.200 -0.200 0.000 1.108 57 S HN 0.889 nan 8.310 nan 0.000 0.459 58 Q N 2.236 121.796 119.800 -0.400 0.000 2.388 58 Q HA -0.257 4.090 4.340 0.010 0.000 0.346 58 Q C 1.048 176.902 176.000 -0.243 0.000 1.319 58 Q CA 1.128 56.805 55.803 -0.209 0.000 1.023 58 Q CB -1.893 26.773 28.738 -0.121 0.000 1.247 58 Q HN 1.668 nan 8.270 nan 0.000 0.411 59 G N -2.310 106.290 108.800 -0.334 0.000 2.176 59 G HA2 -0.288 3.679 3.960 0.010 0.000 0.253 59 G HA3 -0.288 3.679 3.960 0.010 0.000 0.253 59 G C 0.115 174.868 174.900 -0.246 0.000 0.979 59 G CA 0.003 45.019 45.100 -0.140 0.000 0.641 59 G HN 0.397 nan 8.290 nan 0.000 0.530 60 V N 1.057 120.697 119.914 -0.457 0.000 2.555 60 V HA 0.755 4.882 4.120 0.010 0.000 0.302 60 V C -0.189 175.758 176.094 -0.246 0.000 1.038 60 V CA -0.953 61.207 62.300 -0.235 0.000 0.887 60 V CB 1.500 33.253 31.823 -0.116 0.000 0.991 60 V HN 0.186 nan 8.190 nan 0.000 0.434 61 F N 4.368 124.435 119.950 0.195 0.000 2.399 61 F HA 0.636 5.169 4.527 0.011 0.000 0.334 61 F C -0.316 175.620 175.800 0.226 0.000 1.097 61 F CA -0.798 57.358 58.000 0.259 0.000 1.076 61 F CB 1.414 40.630 39.000 0.360 0.000 1.162 61 F HN 0.435 nan 8.300 nan 0.000 0.495 62 F N 3.296 123.393 119.950 0.245 0.000 2.557 62 F HA 0.491 5.024 4.527 0.010 0.000 0.316 62 F C -1.050 174.764 175.800 0.023 0.000 1.141 62 F CA -0.358 57.661 58.000 0.033 0.000 0.922 62 F CB 1.393 40.420 39.000 0.044 0.000 1.194 62 F HN 0.503 nan 8.300 nan 0.000 0.443 63 Q N 6.060 125.180 119.800 -1.132 0.000 2.375 63 Q HA 0.275 4.621 4.340 0.010 0.000 0.271 63 Q C -2.073 173.476 176.000 -0.751 0.000 1.074 63 Q CA -0.775 54.596 55.803 -0.719 0.000 0.808 63 Q CB 2.013 30.431 28.738 -0.533 0.000 1.327 63 Q HN 0.830 nan 8.270 nan 0.000 0.441 64 W N 6.064 127.081 121.300 -0.472 0.000 2.475 64 W HA 0.547 5.212 4.660 0.008 0.000 0.317 64 W C -1.825 174.566 176.519 -0.213 0.000 1.046 64 W CA -0.532 56.631 57.345 -0.304 0.000 1.215 64 W CB 1.122 30.490 29.460 -0.154 0.000 1.335 64 W HN 0.594 nan 8.180 nan 0.000 0.471 65 L N 4.610 125.809 121.223 -0.040 0.000 2.381 65 L HA 0.424 4.770 4.340 0.010 0.000 0.268 65 L C -0.439 176.500 176.870 0.115 0.000 0.997 65 L CA -0.619 54.263 54.840 0.070 0.000 0.818 65 L CB 2.623 44.718 42.059 0.060 0.000 1.310 65 L HN 0.343 nan 8.230 nan 0.000 0.416 66 E N 1.365 121.667 120.200 0.169 0.000 2.317 66 E HA 0.823 5.180 4.350 0.010 0.000 0.270 66 E C -0.519 176.162 176.600 0.134 0.000 0.885 66 E CA -0.792 55.719 56.400 0.186 0.000 0.760 66 E CB 2.910 32.777 29.700 0.278 0.000 1.227 66 E HN 0.734 nan 8.360 nan 0.000 0.434 67 G N 0.829 109.697 108.800 0.113 0.000 2.345 67 G HA2 0.070 4.036 3.960 0.010 0.000 0.285 67 G HA3 0.070 4.036 3.960 0.010 0.000 0.285 67 G C -1.340 173.606 174.900 0.077 0.000 1.297 67 G CA -1.122 44.029 45.100 0.084 0.000 0.875 67 G HN 0.201 nan 8.290 nan 0.000 0.506 68 R N 0.544 121.078 120.500 0.057 0.000 2.643 68 R HA 0.267 4.614 4.340 0.010 0.000 0.270 68 R C -1.607 174.737 176.300 0.072 0.000 1.061 68 R CA -1.349 54.789 56.100 0.063 0.000 1.107 68 R CB 0.460 30.781 30.300 0.035 0.000 0.999 68 R HN 0.197 nan 8.270 nan 0.000 0.460 69 P HA -0.193 nan 4.420 nan 0.000 0.216 69 P C 0.959 178.291 177.300 0.053 0.000 1.153 69 P CA 1.982 65.126 63.100 0.073 0.000 0.858 69 P CB 0.094 31.845 31.700 0.085 0.000 0.789 70 A N -0.248 122.605 122.820 0.054 0.000 1.930 70 A HA -0.056 4.271 4.320 0.010 0.000 0.217 70 A C 2.338 179.949 177.584 0.045 0.000 1.175 70 A CA 2.019 54.081 52.037 0.042 0.000 0.627 70 A CB -1.516 17.507 19.000 0.038 0.000 0.815 70 A HN 0.208 nan 8.150 nan 0.000 0.443 71 A N -0.629 122.219 122.820 0.047 0.000 1.930 71 A HA 0.074 4.400 4.320 0.010 0.000 0.217 71 A C 2.202 179.827 177.584 0.070 0.000 1.175 71 A CA 1.635 53.706 52.037 0.056 0.000 0.627 71 A CB -0.747 18.270 19.000 0.028 0.000 0.815 71 A HN 0.345 nan 8.150 nan 0.000 0.443 72 V N -0.150 119.796 119.914 0.054 0.000 2.307 72 V HA -0.197 3.929 4.120 0.010 0.000 0.245 72 V C 3.053 179.165 176.094 0.031 0.000 1.045 72 V CA 1.813 64.140 62.300 0.046 0.000 1.024 72 V CB -1.222 30.624 31.823 0.039 0.000 0.651 72 V HN 0.585 nan 8.190 nan 0.000 0.449 73 A N -0.666 122.169 122.820 0.024 0.000 1.933 73 A HA -0.258 4.068 4.320 0.010 0.000 0.218 73 A C 2.315 179.902 177.584 0.006 0.000 1.175 73 A CA 1.919 53.959 52.037 0.005 0.000 0.628 73 A CB -0.479 18.523 19.000 0.003 0.000 0.814 73 A HN 0.552 nan 8.150 nan 0.000 0.444 74 E N -0.280 119.941 120.200 0.035 0.000 2.051 74 E HA -0.140 4.216 4.350 0.010 0.000 0.192 74 E C 2.038 178.700 176.600 0.103 0.000 0.991 74 E CA 1.539 57.976 56.400 0.062 0.000 0.799 74 E CB -0.206 29.552 29.700 0.098 0.000 0.748 74 E HN 0.330 nan 8.360 nan 0.000 0.449 75 V N 0.964 120.927 119.914 0.082 0.000 2.515 75 V HA -0.212 3.914 4.120 0.010 0.000 0.250 75 V C 2.286 178.389 176.094 0.016 0.000 1.058 75 V CA 1.211 63.534 62.300 0.039 0.000 1.064 75 V CB -0.226 31.614 31.823 0.029 0.000 0.675 75 V HN 0.292 nan 8.190 nan 0.000 0.461 76 M N -0.537 119.057 119.600 -0.011 0.000 2.213 76 M HA -0.112 4.375 4.480 0.010 0.000 0.263 76 M C 2.155 178.396 176.300 -0.098 0.000 1.062 76 M CA 2.022 57.279 55.300 -0.072 0.000 1.105 76 M CB -1.771 30.786 32.600 -0.073 0.000 1.385 76 M HN 0.394 nan 8.290 nan 0.000 0.417 77 T N -0.518 113.979 114.554 -0.095 0.000 2.684 77 T HA -0.182 4.174 4.350 0.010 0.000 0.267 77 T C 1.670 176.238 174.700 -0.220 0.000 1.036 77 T CA 1.792 63.788 62.100 -0.174 0.000 1.148 77 T CB -0.419 68.308 68.868 -0.235 0.000 0.863 77 T HN 0.466 nan 8.240 nan 0.000 0.436 78 H N 0.488 119.494 119.070 -0.107 0.000 2.293 78 H HA 0.097 4.661 4.556 0.012 0.000 0.300 78 H C 2.270 177.535 175.328 -0.105 0.000 1.082 78 H CA 1.424 57.403 56.048 -0.115 0.000 1.308 78 H CB -0.346 29.321 29.762 -0.159 0.000 1.375 78 H HN 0.234 nan 8.280 nan 0.000 0.495 79 I N 0.623 121.195 120.570 0.003 0.000 2.194 79 I HA -0.352 3.824 4.170 0.010 0.000 0.246 79 I C 2.138 178.260 176.117 0.008 0.000 1.093 79 I CA 1.531 62.808 61.300 -0.038 0.000 1.355 79 I CB -0.363 37.550 38.000 -0.143 0.000 1.046 79 I HN 0.396 nan 8.210 nan 0.000 0.413 80 Q N 0.352 120.090 119.800 -0.102 0.000 2.224 80 Q HA -0.162 4.184 4.340 0.010 0.000 0.203 80 Q C 1.895 177.856 176.000 -0.064 0.000 0.970 80 Q CA 1.025 56.748 55.803 -0.134 0.000 0.865 80 Q CB -0.010 28.633 28.738 -0.158 0.000 0.922 80 Q HN 0.590 nan 8.270 nan 0.000 0.445 81 R N 0.019 120.496 120.500 -0.037 0.000 2.393 81 R HA 0.157 4.504 4.340 0.010 0.000 0.244 81 R C -0.221 176.096 176.300 0.028 0.000 0.920 81 R CA -0.134 55.955 56.100 -0.019 0.000 1.076 81 R CB 0.262 30.530 30.300 -0.052 0.000 1.119 81 R HN -0.072 nan 8.270 nan 0.000 0.524 82 D N 2.224 122.672 120.400 0.079 0.000 2.348 82 D HA 0.052 4.698 4.640 0.010 0.000 0.253 82 D C 0.313 176.695 176.300 0.136 0.000 1.161 82 D CA -0.101 53.939 54.000 0.066 0.000 0.876 82 D CB 1.046 41.829 40.800 -0.029 0.000 1.160 82 D HN 0.206 nan 8.370 nan 0.000 0.459 83 R N 2.764 123.309 120.500 0.076 0.000 2.313 83 R HA 0.068 4.414 4.340 0.010 0.000 0.199 83 R C 1.569 177.938 176.300 0.115 0.000 0.958 83 R CA 0.183 56.338 56.100 0.092 0.000 1.047 83 R CB 0.396 30.728 30.300 0.053 0.000 0.955 83 R HN 0.280 nan 8.270 nan 0.000 0.481 84 R N 0.490 121.041 120.500 0.085 0.000 2.307 84 R HA -0.010 4.336 4.340 0.010 0.000 0.199 84 R C 0.309 176.768 176.300 0.264 0.000 1.000 84 R CA 0.706 56.867 56.100 0.102 0.000 1.023 84 R CB -0.083 30.218 30.300 0.002 0.000 0.908 84 R HN 0.527 nan 8.270 nan 0.000 0.473 85 H N -3.158 116.020 119.070 0.180 0.000 3.008 85 H HA 0.566 5.129 4.556 0.011 0.000 0.354 85 H C -1.120 174.293 175.328 0.141 0.000 1.252 85 H CA -1.246 54.949 56.048 0.245 0.000 1.117 85 H CB 1.691 31.693 29.762 0.400 0.000 1.857 85 H HN -0.037 nan 8.280 nan 0.000 0.547 86 S N 0.287 116.088 115.700 0.169 0.000 2.704 86 S HA 0.334 4.810 4.470 0.010 0.000 0.296 86 S C -0.282 174.300 174.600 -0.031 0.000 1.138 86 S CA -0.860 57.354 58.200 0.022 0.000 0.875 86 S CB 1.349 64.583 63.200 0.056 0.000 1.151 86 S HN 0.940 nan 8.310 nan 0.000 0.500 87 N N -0.440 118.233 118.700 -0.046 0.000 2.758 87 N HA -0.112 4.635 4.740 0.010 0.000 0.248 87 N C -0.645 174.840 175.510 -0.042 0.000 1.076 87 N CA 0.663 53.697 53.050 -0.026 0.000 0.696 87 N CB -1.470 37.026 38.487 0.016 0.000 0.979 87 N HN 0.618 nan 8.380 nan 0.000 0.550 88 V N 0.755 120.585 119.914 -0.140 0.000 2.409 88 V HA 0.004 4.130 4.120 0.010 0.000 0.270 88 V C 0.929 176.992 176.094 -0.052 0.000 1.019 88 V CA 0.486 62.690 62.300 -0.159 0.000 1.066 88 V CB 0.638 32.231 31.823 -0.383 0.000 1.021 88 V HN 0.222 nan 8.190 nan 0.000 0.476 89 E N 5.382 125.613 120.200 0.052 0.000 2.114 89 E HA 0.375 4.731 4.350 0.010 0.000 0.266 89 E C -0.604 176.054 176.600 0.097 0.000 0.896 89 E CA -0.871 55.563 56.400 0.056 0.000 0.750 89 E CB 0.850 30.590 29.700 0.067 0.000 1.121 89 E HN 0.505 nan 8.360 nan 0.000 0.413 90 I N 6.173 126.772 120.570 0.047 0.000 2.598 90 I HA -0.042 4.135 4.170 0.010 0.000 0.284 90 I C 0.915 177.051 176.117 0.031 0.000 1.140 90 I CA 0.553 61.879 61.300 0.043 0.000 1.420 90 I CB 0.491 38.487 38.000 -0.007 0.000 1.387 90 I HN 0.852 nan 8.210 nan 0.000 0.553 91 L N 5.230 126.464 121.223 0.018 0.000 2.470 91 L HA 0.382 4.729 4.340 0.010 0.000 0.219 91 L C 0.701 177.564 176.870 -0.011 0.000 1.071 91 L CA 0.296 55.152 54.840 0.027 0.000 0.850 91 L CB 0.087 42.201 42.059 0.091 0.000 1.040 91 L HN 0.736 nan 8.230 nan 0.000 0.475 92 A N 0.092 122.861 122.820 -0.085 0.000 2.566 92 A HA 0.673 4.999 4.320 0.010 0.000 0.297 92 A C -1.307 176.203 177.584 -0.123 0.000 1.059 92 A CA -0.469 51.516 52.037 -0.087 0.000 0.691 92 A CB 1.243 20.188 19.000 -0.091 0.000 1.282 92 A HN 0.078 nan 8.150 nan 0.000 0.401 93 E N 0.712 120.874 120.200 -0.063 0.000 2.256 93 E HA 0.588 4.944 4.350 0.010 0.000 0.268 93 E C -1.498 175.096 176.600 -0.010 0.000 0.877 93 E CA -0.535 55.833 56.400 -0.053 0.000 0.757 93 E CB 2.429 32.107 29.700 -0.036 0.000 1.183 93 E HN 0.528 nan 8.360 nan 0.000 0.418 94 E N 2.371 122.579 120.200 0.014 0.000 2.321 94 E HA 0.288 4.645 4.350 0.010 0.000 0.278 94 E C -2.726 173.913 176.600 0.066 0.000 0.902 94 E CA -2.313 54.117 56.400 0.051 0.000 0.758 94 E CB 1.945 31.701 29.700 0.092 0.000 1.213 94 E HN 0.152 nan 8.360 nan 0.000 0.426 95 P HA 0.154 nan 4.420 nan 0.000 0.268 95 P C -0.508 176.848 177.300 0.093 0.000 1.204 95 P CA 0.181 63.321 63.100 0.066 0.000 0.768 95 P CB 0.263 31.987 31.700 0.041 0.000 0.842 96 I N -1.475 119.161 120.570 0.109 0.000 2.828 96 I HA 0.690 4.866 4.170 0.010 0.000 0.302 96 I C 0.655 176.836 176.117 0.106 0.000 1.101 96 I CA -1.298 60.073 61.300 0.120 0.000 1.031 96 I CB 2.181 40.275 38.000 0.157 0.000 1.231 96 I HN 0.169 nan 8.210 nan 0.000 0.427 97 A N 2.645 125.520 122.820 0.092 0.000 1.997 97 A HA 0.580 4.906 4.320 0.010 0.000 0.212 97 A C 1.114 178.744 177.584 0.076 0.000 1.178 97 A CA 1.273 53.357 52.037 0.079 0.000 0.698 97 A CB -0.175 18.863 19.000 0.062 0.000 0.842 97 A HN 0.880 nan 8.150 nan 0.000 0.458 98 K N -0.120 120.329 120.400 0.082 0.000 2.532 98 K HA 0.655 4.981 4.320 0.010 0.000 0.265 98 K C -0.640 176.023 176.600 0.105 0.000 0.948 98 K CA -0.842 55.493 56.287 0.079 0.000 0.842 98 K CB 0.603 33.136 32.500 0.055 0.000 1.392 98 K HN 0.422 nan 8.250 nan 0.000 0.436 99 R N 1.294 121.863 120.500 0.115 0.000 2.543 99 R HA 0.255 4.601 4.340 0.010 0.000 0.277 99 R C 0.710 177.080 176.300 0.117 0.000 1.074 99 R CA -0.417 55.781 56.100 0.163 0.000 1.076 99 R CB 0.666 31.067 30.300 0.169 0.000 0.993 99 R HN 0.660 nan 8.270 nan 0.000 0.459 100 R N 1.998 122.579 120.500 0.135 0.000 2.312 100 R HA 0.148 4.494 4.340 0.010 0.000 0.205 100 R C -0.142 175.954 176.300 -0.340 0.000 0.904 100 R CA 0.456 56.470 56.100 -0.143 0.000 1.052 100 R CB 0.388 30.499 30.300 -0.314 0.000 1.014 100 R HN 0.359 nan 8.270 nan 0.000 0.503 101 F N -0.816 119.175 119.950 0.069 0.000 2.532 101 F HA 0.449 4.980 4.527 0.007 0.000 0.321 101 F C 1.091 176.942 175.800 0.085 0.000 1.089 101 F CA -0.962 57.086 58.000 0.080 0.000 0.926 101 F CB 1.654 40.722 39.000 0.113 0.000 1.168 101 F HN -0.211 nan 8.300 nan 0.000 0.459 102 A N 1.793 124.758 122.820 0.241 0.000 1.903 102 A HA 0.478 4.804 4.320 0.010 0.000 0.213 102 A C 1.197 178.883 177.584 0.171 0.000 1.185 102 A CA 1.351 53.480 52.037 0.154 0.000 0.628 102 A CB -0.629 18.428 19.000 0.094 0.000 0.830 102 A HN 0.893 nan 8.150 nan 0.000 0.446 103 G N -2.755 106.173 108.800 0.213 0.000 3.253 103 G HA2 0.437 4.403 3.960 0.010 0.000 0.175 103 G HA3 0.437 4.403 3.960 0.010 0.000 0.175 103 G C -1.476 173.604 174.900 0.299 0.000 1.098 103 G CA -0.266 44.966 45.100 0.221 0.000 0.790 103 G HN 0.419 nan 8.290 nan 0.000 0.648 104 W N 1.631 122.989 121.300 0.097 0.000 2.936 104 W HA 0.730 5.390 4.660 -0.001 0.000 0.338 104 W C -0.884 175.706 176.519 0.117 0.000 1.121 104 W CA -0.559 56.813 57.345 0.045 0.000 1.209 104 W CB 1.552 31.004 29.460 -0.014 0.000 1.420 104 W HN 0.853 nan 8.180 nan 0.000 0.516 105 H N 3.853 122.318 119.070 -1.008 0.000 3.042 105 H HA 0.439 5.000 4.556 0.009 0.000 0.346 105 H C -1.828 172.635 175.328 -1.441 0.000 1.294 105 H CA -1.244 54.241 56.048 -0.939 0.000 1.141 105 H CB 1.456 30.975 29.762 -0.405 0.000 1.872 105 H HN 0.626 nan 8.280 nan 0.000 0.541 106 M N 2.105 121.158 119.600 -0.910 0.000 2.238 106 M HA 0.249 4.736 4.480 0.010 0.000 0.350 106 M C -0.852 175.280 176.300 -0.279 0.000 1.138 106 M CA -0.476 54.447 55.300 -0.629 0.000 1.040 106 M CB 1.462 33.926 32.600 -0.226 0.000 1.639 106 M HN 0.682 nan 8.290 nan 0.000 0.451 107 Q N 4.937 124.538 119.800 -0.333 0.000 2.331 107 Q HA 0.538 4.885 4.340 0.010 0.000 0.267 107 Q C -2.194 173.853 176.000 0.079 0.000 1.006 107 Q CA -0.740 55.015 55.803 -0.079 0.000 0.818 107 Q CB 1.390 30.084 28.738 -0.074 0.000 1.276 107 Q HN 0.732 nan 8.270 nan 0.000 0.450 108 L N 2.353 123.656 121.223 0.133 0.000 2.349 108 L HA 0.438 4.785 4.340 0.010 0.000 0.278 108 L C -0.514 176.477 176.870 0.202 0.000 0.996 108 L CA -0.319 54.655 54.840 0.223 0.000 0.825 108 L CB 2.171 44.327 42.059 0.161 0.000 1.243 108 L HN 0.477 nan 8.230 nan 0.000 0.412 109 S N 1.550 117.399 115.700 0.249 0.000 2.422 109 S HA 0.424 4.901 4.470 0.010 0.000 0.298 109 S C -0.542 174.182 174.600 0.207 0.000 1.118 109 S CA -0.539 57.764 58.200 0.172 0.000 1.083 109 S CB 0.417 63.685 63.200 0.113 0.000 0.971 109 S HN 0.608 nan 8.310 nan 0.000 0.478 110 C N 3.918 123.301 119.300 0.138 0.000 2.271 110 C HA 0.649 5.115 4.460 0.010 0.000 0.323 110 C C 1.120 176.160 174.990 0.084 0.000 1.245 110 C CA -1.141 57.947 59.018 0.118 0.000 1.548 110 C CB -0.575 27.208 27.740 0.072 0.000 2.214 110 C HN 0.931 nan 8.230 nan 0.000 0.477 111 S N 1.923 117.678 115.700 0.090 0.000 2.681 111 S HA 0.243 4.719 4.470 0.010 0.000 0.270 111 S C 1.139 175.766 174.600 0.045 0.000 1.209 111 S CA -0.216 58.020 58.200 0.060 0.000 0.988 111 S CB 0.679 63.913 63.200 0.056 0.000 1.006 111 S HN 0.815 nan 8.310 nan 0.000 0.558 112 E N 0.515 120.735 120.200 0.033 0.000 2.118 112 E HA -0.206 4.150 4.350 0.010 0.000 0.195 112 E C 1.900 178.516 176.600 0.026 0.000 0.992 112 E CA 1.429 57.844 56.400 0.025 0.000 0.804 112 E CB -0.532 29.180 29.700 0.020 0.000 0.741 112 E HN 0.788 nan 8.360 nan 0.000 0.458 113 A N 1.006 123.844 122.820 0.031 0.000 1.970 113 A HA -0.125 4.201 4.320 0.010 0.000 0.216 113 A C 1.842 179.448 177.584 0.037 0.000 1.170 113 A CA 1.221 53.277 52.037 0.031 0.000 0.645 113 A CB -0.232 18.787 19.000 0.033 0.000 0.816 113 A HN 0.242 nan 8.150 nan 0.000 0.447 114 D N -0.218 120.213 120.400 0.051 0.000 2.092 114 D HA -0.168 4.478 4.640 0.010 0.000 0.193 114 D C 2.009 178.318 176.300 0.014 0.000 0.994 114 D CA 1.332 55.358 54.000 0.043 0.000 0.828 114 D CB -0.261 40.581 40.800 0.071 0.000 0.963 114 D HN 0.218 nan 8.370 nan 0.000 0.450 115 M N 0.490 120.101 119.600 0.018 0.000 2.082 115 M HA -0.149 4.337 4.480 0.010 0.000 0.258 115 M C 2.146 178.451 176.300 0.008 0.000 1.071 115 M CA 1.305 56.611 55.300 0.011 0.000 1.103 115 M CB -0.922 31.687 32.600 0.014 0.000 1.307 115 M HN -0.025 nan 8.290 nan 0.000 0.409 116 R N -0.532 119.975 120.500 0.012 0.000 2.159 116 R HA -0.055 4.291 4.340 0.010 0.000 0.237 116 R C 2.294 178.600 176.300 0.010 0.000 1.131 116 R CA 1.137 57.244 56.100 0.011 0.000 0.982 116 R CB -0.618 29.689 30.300 0.013 0.000 0.868 116 R HN 0.372 nan 8.270 nan 0.000 0.453 117 S N 0.858 116.565 115.700 0.011 0.000 2.402 117 S HA 0.031 4.507 4.470 0.010 0.000 0.229 117 S C 1.753 176.354 174.600 0.003 0.000 1.021 117 S CA 0.623 58.828 58.200 0.009 0.000 0.974 117 S CB 0.049 63.256 63.200 0.012 0.000 0.800 117 S HN 0.249 nan 8.310 nan 0.000 0.484 118 L N 0.924 122.145 121.223 -0.003 0.000 2.599 118 L HA 0.178 4.524 4.340 0.010 0.000 0.230 118 L C 1.359 178.228 176.870 -0.001 0.000 1.141 118 L CA 0.163 54.999 54.840 -0.007 0.000 0.877 118 L CB -0.779 41.271 42.059 -0.016 0.000 1.009 118 L HN 0.432 nan 8.230 nan 0.000 0.447 119 G N 1.422 110.223 108.800 0.003 0.000 2.338 119 G HA2 -0.274 3.692 3.960 0.010 0.000 0.296 119 G HA3 -0.274 3.692 3.960 0.010 0.000 0.296 119 G C -0.225 174.677 174.900 0.004 0.000 1.040 119 G CA 0.188 45.290 45.100 0.004 0.000 1.004 119 G HN 0.288 nan 8.290 nan 0.000 0.509 120 L N -0.860 120.365 121.223 0.004 0.000 2.354 120 L HA 0.918 5.264 4.340 0.010 0.000 0.264 120 L C 0.271 177.145 176.870 0.006 0.000 1.008 120 L CA -0.718 54.124 54.840 0.004 0.000 0.819 120 L CB 2.321 44.382 42.059 0.003 0.000 1.339 120 L HN 0.486 nan 8.230 nan 0.000 0.420 121 A N 1.215 124.039 122.820 0.007 0.000 2.539 121 A HA 0.650 4.976 4.320 0.010 0.000 0.296 121 A C -1.194 176.394 177.584 0.008 0.000 1.073 121 A CA -0.631 51.411 52.037 0.008 0.000 0.700 121 A CB 1.685 20.689 19.000 0.007 0.000 1.296 121 A HN 0.696 nan 8.150 nan 0.000 0.405 122 E N 0.643 120.848 120.200 0.008 0.000 2.313 122 E HA 0.503 4.860 4.350 0.010 0.000 0.272 122 E C -0.212 176.392 176.600 0.007 0.000 1.038 122 E CA -0.202 56.203 56.400 0.008 0.000 0.863 122 E CB 1.485 31.190 29.700 0.009 0.000 1.060 122 E HN 0.681 nan 8.360 nan 0.000 0.402 123 S N 1.832 117.536 115.700 0.006 0.000 2.547 123 S HA 0.616 5.092 4.470 0.010 0.000 0.281 123 S C -0.779 173.824 174.600 0.006 0.000 1.118 123 S CA -1.170 57.033 58.200 0.006 0.000 0.947 123 S CB 1.464 64.667 63.200 0.005 0.000 1.053 123 S HN 0.525 nan 8.310 nan 0.000 0.482 124 R N 1.911 122.414 120.500 0.005 0.000 2.598 124 R HA 0.735 5.082 4.340 0.010 0.000 0.279 124 R C -0.738 175.565 176.300 0.004 0.000 0.984 124 R CA -0.438 55.665 56.100 0.005 0.000 0.999 124 R CB 0.640 30.943 30.300 0.005 0.000 1.114 124 R HN 0.668 nan 8.270 nan 0.000 0.493 125 Q N 2.110 121.912 119.800 0.004 0.000 2.413 125 Q HA 0.469 4.816 4.340 0.010 0.000 0.276 125 Q C -0.623 175.379 176.000 0.003 0.000 1.099 125 Q CA -0.874 54.931 55.803 0.004 0.000 0.814 125 Q CB 2.807 31.547 28.738 0.003 0.000 1.379 125 Q HN 0.626 nan 8.270 nan 0.000 0.436 126 I N 0.766 121.337 120.570 0.003 0.000 2.437 126 I HA 0.473 4.649 4.170 0.010 0.000 0.298 126 I C -0.495 175.623 176.117 0.002 0.000 0.984 126 I CA -0.884 60.418 61.300 0.003 0.000 1.214 126 I CB 1.864 39.865 38.000 0.002 0.000 1.365 126 I HN 0.154 nan 8.210 nan 0.000 0.469 127 V N 4.328 124.243 119.914 0.002 0.000 2.668 127 V HA 0.310 4.436 4.120 0.010 0.000 0.304 127 V C -0.244 175.851 176.094 0.002 0.000 1.071 127 V CA -0.491 61.810 62.300 0.002 0.000 0.894 127 V CB 2.499 34.324 31.823 0.002 0.000 1.008 127 V HN 0.810 nan 8.190 nan 0.000 0.425 128 T N 5.158 119.713 114.554 0.002 0.000 2.918 128 T HA 0.581 4.937 4.350 0.010 0.000 0.302 128 T C -0.113 174.588 174.700 0.001 0.000 1.045 128 T CA -0.162 61.938 62.100 0.002 0.000 1.114 128 T CB 1.219 70.088 68.868 0.001 0.000 0.965 128 T HN 0.897 nan 8.240 nan 0.000 0.540 129 V N -0.808 119.107 119.914 0.001 0.000 3.202 129 V HA 0.968 5.094 4.120 0.010 0.000 0.306 129 V C 0.397 176.491 176.094 0.001 0.000 1.283 129 V CA -1.201 61.099 62.300 0.001 0.000 1.065 129 V CB 1.297 33.121 31.823 0.001 0.000 1.079 129 V HN 0.969 nan 8.190 nan 0.000 0.448 130 G N 0.000 108.801 108.800 0.001 0.000 5.446 130 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 130 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 130 G CA 0.000 45.100 45.100 0.001 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925