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 1wpl_1_J DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.301 176.300 0.001 0.000 0.893 48 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.389 nan 4.420 nan 0.000 0.274 49 P C -0.486 176.824 177.300 0.016 0.000 1.231 49 P CA -0.664 62.447 63.100 0.018 0.000 0.790 49 P CB 0.793 32.500 31.700 0.011 0.000 0.951 50 R N 0.735 121.255 120.500 0.033 0.000 2.784 50 R HA 0.268 4.608 4.340 0.000 0.000 0.266 50 R C 0.359 176.673 176.300 0.024 0.000 1.044 50 R CA 0.253 56.371 56.100 0.029 0.000 1.151 50 R CB 0.274 30.611 30.300 0.061 0.000 1.037 50 R HN 0.795 nan 8.270 nan 0.000 0.478 51 S N 0.379 116.091 115.700 0.021 0.000 2.667 51 S HA 0.246 4.716 4.470 0.000 0.000 0.292 51 S C 0.319 174.933 174.600 0.023 0.000 1.126 51 S CA -1.029 57.182 58.200 0.018 0.000 0.881 51 S CB 1.779 64.987 63.200 0.013 0.000 1.132 51 S HN 0.606 nan 8.310 nan 0.000 0.492 52 E N 1.188 121.401 120.200 0.022 0.000 2.153 52 E HA -0.134 4.216 4.350 0.000 0.000 0.194 52 E C 1.629 178.247 176.600 0.030 0.000 0.988 52 E CA 1.446 57.862 56.400 0.028 0.000 0.811 52 E CB -0.281 29.434 29.700 0.025 0.000 0.746 52 E HN 0.787 nan 8.360 nan 0.000 0.466 53 E N 0.624 120.838 120.200 0.024 0.000 2.047 53 E HA -0.161 4.189 4.350 0.000 0.000 0.191 53 E C 1.724 178.339 176.600 0.026 0.000 0.987 53 E CA 0.908 57.322 56.400 0.023 0.000 0.799 53 E CB -0.045 29.665 29.700 0.017 0.000 0.752 53 E HN 0.229 nan 8.360 nan 0.000 0.449 54 D N 0.856 121.269 120.400 0.022 0.000 2.149 54 D HA -0.141 4.499 4.640 0.000 0.000 0.198 54 D C 1.655 177.972 176.300 0.029 0.000 0.990 54 D CA 0.856 54.868 54.000 0.020 0.000 0.839 54 D CB -0.276 40.533 40.800 0.015 0.000 0.948 54 D HN 0.126 nan 8.370 nan 0.000 0.460 55 N N 1.056 119.779 118.700 0.038 0.000 2.188 55 N HA -0.116 4.624 4.740 0.000 0.000 0.184 55 N C 1.710 177.257 175.510 0.062 0.000 1.018 55 N CA 0.651 53.732 53.050 0.051 0.000 0.858 55 N CB -0.238 38.283 38.487 0.057 0.000 0.989 55 N HN 0.443 nan 8.380 nan 0.000 0.426 56 E N 0.744 120.980 120.200 0.060 0.000 2.047 56 E HA -0.057 4.293 4.350 0.000 0.000 0.191 56 E C 2.067 178.711 176.600 0.073 0.000 0.987 56 E CA 0.607 57.051 56.400 0.073 0.000 0.799 56 E CB -0.102 29.632 29.700 0.057 0.000 0.752 56 E HN 0.291 nan 8.360 nan 0.000 0.449 57 L N 1.138 122.391 121.223 0.050 0.000 2.046 57 L HA -0.163 4.177 4.340 0.000 0.000 0.208 57 L C 2.018 178.909 176.870 0.036 0.000 1.077 57 L CA 0.826 55.690 54.840 0.041 0.000 0.747 57 L CB -0.415 41.659 42.059 0.025 0.000 0.896 57 L HN 0.144 nan 8.230 nan 0.000 0.432 58 N N -0.105 118.612 118.700 0.029 0.000 2.446 58 N HA -0.065 4.675 4.740 0.000 0.000 0.179 58 N C 1.825 177.336 175.510 0.000 0.000 1.054 58 N CA 0.426 53.481 53.050 0.009 0.000 0.905 58 N CB 0.184 38.673 38.487 0.004 0.000 0.973 58 N HN 0.157 nan 8.380 nan 0.000 0.448 59 L N 2.423 123.669 121.223 0.039 0.000 2.013 59 L HA -0.082 4.259 4.340 0.000 0.000 0.212 59 L C -0.916 175.883 176.870 -0.117 0.000 1.073 59 L CA 2.137 56.995 54.840 0.030 0.000 0.753 59 L CB -1.336 40.835 42.059 0.186 0.000 0.890 59 L HN 0.021 nan 8.230 nan 0.000 0.432 60 P HA -0.091 nan 4.420 nan 0.000 0.217 60 P C 1.002 178.194 177.300 -0.180 0.000 1.150 60 P CA 1.569 64.596 63.100 -0.122 0.000 0.832 60 P CB -0.096 31.657 31.700 0.088 0.000 0.787 61 N N -1.012 117.624 118.700 -0.108 0.000 2.142 61 N HA -0.091 4.649 4.740 0.000 0.000 0.186 61 N C 1.637 177.047 175.510 -0.166 0.000 1.023 61 N CA 0.935 53.918 53.050 -0.111 0.000 0.852 61 N CB -0.944 37.499 38.487 -0.074 0.000 0.998 61 N HN 0.084 nan 8.380 nan 0.000 0.424 62 L N 0.371 121.492 121.223 -0.171 0.000 1.976 62 L HA -0.162 4.178 4.340 0.000 0.000 0.209 62 L C 2.441 179.177 176.870 -0.224 0.000 1.071 62 L CA 1.314 56.037 54.840 -0.194 0.000 0.746 62 L CB -0.694 41.318 42.059 -0.079 0.000 0.890 62 L HN 0.192 nan 8.230 nan 0.000 0.432 63 A N 0.060 122.671 122.820 -0.347 0.000 1.903 63 A HA -0.307 4.013 4.320 0.000 0.000 0.219 63 A C 2.496 179.887 177.584 -0.322 0.000 1.191 63 A CA 2.296 54.009 52.037 -0.540 0.000 0.638 63 A CB -0.949 17.194 19.000 -1.428 0.000 0.823 63 A HN 0.470 nan 8.150 nan 0.000 0.451 64 A N -0.462 122.197 122.820 -0.268 0.000 1.902 64 A HA 0.143 4.463 4.320 0.000 0.000 0.217 64 A C 2.523 180.031 177.584 -0.127 0.000 1.181 64 A CA 2.266 54.212 52.037 -0.151 0.000 0.623 64 A CB -1.035 17.899 19.000 -0.110 0.000 0.818 64 A HN 1.167 nan 8.150 nan 0.000 0.443 65 A N -1.592 121.118 122.820 -0.183 0.000 1.902 65 A HA -0.088 4.232 4.320 0.000 0.000 0.217 65 A C 2.108 179.573 177.584 -0.199 0.000 1.181 65 A CA 1.453 53.361 52.037 -0.216 0.000 0.623 65 A CB -0.793 18.015 19.000 -0.320 0.000 0.818 65 A HN 0.637 nan 8.150 nan 0.000 0.443 66 Y N -0.606 119.637 120.300 -0.094 0.000 2.242 66 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 66 Y C 3.164 179.026 175.900 -0.063 0.000 1.137 66 Y CA 1.146 59.202 58.100 -0.074 0.000 1.181 66 Y CB -0.013 38.389 38.460 -0.097 0.000 0.989 66 Y HN 0.399 nan 8.280 nan 0.000 0.527 67 S N -0.878 114.858 115.700 0.059 0.000 2.383 67 S HA -0.217 4.253 4.470 0.000 0.000 0.227 67 S C 2.331 176.946 174.600 0.024 0.000 1.026 67 S CA 1.386 59.604 58.200 0.030 0.000 0.981 67 S CB -0.546 62.651 63.200 -0.004 0.000 0.818 67 S HN 0.459 nan 8.310 nan 0.000 0.472 68 S N 0.667 116.368 115.700 0.001 0.000 2.383 68 S HA 0.004 4.475 4.470 0.000 0.000 0.227 68 S C 1.799 176.407 174.600 0.013 0.000 1.026 68 S CA 1.191 59.389 58.200 -0.003 0.000 0.981 68 S CB -0.541 62.642 63.200 -0.029 0.000 0.818 68 S HN 0.616 nan 8.310 nan 0.000 0.472 69 I N 1.281 121.869 120.570 0.030 0.000 2.226 69 I HA -0.170 4.000 4.170 0.000 0.000 0.245 69 I C 2.298 178.450 176.117 0.059 0.000 1.100 69 I CA 1.053 62.385 61.300 0.054 0.000 1.374 69 I CB -0.400 37.665 38.000 0.109 0.000 1.057 69 I HN 0.318 nan 8.210 nan 0.000 0.413 70 L N 0.201 121.462 121.223 0.065 0.000 2.012 70 L HA -0.246 4.094 4.340 0.000 0.000 0.210 70 L C 2.838 179.729 176.870 0.036 0.000 1.073 70 L CA 1.601 56.470 54.840 0.050 0.000 0.748 70 L CB -0.650 41.437 42.059 0.046 0.000 0.891 70 L HN 0.196 nan 8.230 nan 0.000 0.431 71 R N -0.417 120.101 120.500 0.030 0.000 2.073 71 R HA -0.116 4.224 4.340 0.000 0.000 0.234 71 R C 2.387 178.700 176.300 0.021 0.000 1.134 71 R CA 1.686 57.800 56.100 0.023 0.000 0.952 71 R CB -0.431 29.880 30.300 0.018 0.000 0.850 71 R HN 0.289 nan 8.270 nan 0.000 0.433 72 S N 1.140 116.852 115.700 0.021 0.000 2.469 72 S HA -0.051 4.419 4.470 0.000 0.000 0.238 72 S C 1.810 176.424 174.600 0.023 0.000 0.998 72 S CA 0.816 59.028 58.200 0.019 0.000 0.957 72 S CB -0.069 63.142 63.200 0.017 0.000 0.764 72 S HN 0.248 nan 8.310 nan 0.000 0.514 73 L N -0.052 121.188 121.223 0.028 0.000 2.375 73 L HA 0.201 4.542 4.340 0.000 0.000 0.215 73 L C 1.882 178.766 176.870 0.024 0.000 1.108 73 L CA 0.669 55.526 54.840 0.029 0.000 0.830 73 L CB -0.170 41.910 42.059 0.036 0.000 0.959 73 L HN 0.525 nan 8.230 nan 0.000 0.457 74 G N -1.051 107.762 108.800 0.022 0.000 2.192 74 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 74 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 74 G C 0.203 175.114 174.900 0.018 0.000 0.999 74 G CA -0.496 44.615 45.100 0.018 0.000 0.659 74 G HN 0.145 nan 8.290 nan 0.000 0.503 75 E N 0.546 120.759 120.200 0.021 0.000 2.351 75 E HA 0.450 4.800 4.350 0.000 0.000 0.255 75 E C -0.673 175.939 176.600 0.020 0.000 1.188 75 E CA -0.265 56.147 56.400 0.020 0.000 0.940 75 E CB 1.101 30.815 29.700 0.022 0.000 1.094 75 E HN 0.238 nan 8.360 nan 0.000 0.474 76 D N 0.724 121.136 120.400 0.020 0.000 2.460 76 D HA 0.243 4.883 4.640 0.000 0.000 0.232 76 D C -2.125 174.190 176.300 0.024 0.000 1.079 76 D CA -2.180 51.832 54.000 0.020 0.000 0.864 76 D CB 1.296 42.107 40.800 0.018 0.000 1.048 76 D HN -0.095 nan 8.370 nan 0.000 0.523 77 P HA -0.127 nan 4.420 nan 0.000 0.226 77 P C 0.929 178.252 177.300 0.038 0.000 1.146 77 P CA 0.831 63.952 63.100 0.035 0.000 0.773 77 P CB 0.311 32.033 31.700 0.038 0.000 0.772 78 Q N -1.384 118.434 119.800 0.031 0.000 2.302 78 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 78 Q C 1.072 177.087 176.000 0.025 0.000 0.936 78 Q CA 0.330 56.151 55.803 0.030 0.000 0.886 78 Q CB -0.449 28.304 28.738 0.025 0.000 0.986 78 Q HN 0.290 nan 8.270 nan 0.000 0.487 79 R N 2.006 122.519 120.500 0.022 0.000 2.538 79 R HA -0.155 4.185 4.340 0.000 0.000 0.273 79 R C 1.132 177.443 176.300 0.018 0.000 0.967 79 R CA 0.303 56.414 56.100 0.018 0.000 1.101 79 R CB 0.592 30.902 30.300 0.016 0.000 0.908 79 R HN 0.102 nan 8.270 nan 0.000 0.411 80 Q N 3.564 123.372 119.800 0.013 0.000 2.028 80 Q HA -0.189 4.151 4.340 0.000 0.000 0.213 80 Q C 1.524 177.531 176.000 0.012 0.000 1.017 80 Q CA 2.779 58.589 55.803 0.012 0.000 0.875 80 Q CB -0.843 27.900 28.738 0.007 0.000 0.962 80 Q HN 0.900 nan 8.270 nan 0.000 0.413 81 G N -1.246 107.560 108.800 0.010 0.000 2.956 81 G HA2 0.080 4.040 3.960 0.000 0.000 0.207 81 G HA3 0.080 4.040 3.960 0.000 0.000 0.207 81 G C 0.664 175.571 174.900 0.012 0.000 1.162 81 G CA 0.216 45.321 45.100 0.008 0.000 0.796 81 G HN 0.320 nan 8.290 nan 0.000 0.527 82 L N -0.322 120.913 121.223 0.019 0.000 2.817 82 L HA 0.469 4.809 4.340 0.000 0.000 0.248 82 L C 2.253 179.149 176.870 0.042 0.000 1.133 82 L CA 0.274 55.128 54.840 0.025 0.000 0.935 82 L CB 0.030 42.103 42.059 0.023 0.000 1.266 82 L HN 0.101 nan 8.230 nan 0.000 0.535 83 L N -0.383 120.868 121.223 0.046 0.000 1.955 83 L HA -0.266 4.074 4.340 0.000 0.000 0.213 83 L C 1.809 178.747 176.870 0.113 0.000 1.072 83 L CA 1.646 56.527 54.840 0.068 0.000 0.755 83 L CB -0.329 41.760 42.059 0.050 0.000 0.888 83 L HN 0.151 nan 8.230 nan 0.000 0.432 84 K N -0.915 119.544 120.400 0.099 0.000 2.525 84 K HA -0.027 4.293 4.320 0.000 0.000 0.192 84 K C 1.781 178.476 176.600 0.157 0.000 1.029 84 K CA 0.439 56.818 56.287 0.153 0.000 1.029 84 K CB 0.011 32.558 32.500 0.078 0.000 0.814 84 K HN 0.260 nan 8.250 nan 0.000 0.503 85 T N 1.334 115.939 114.554 0.086 0.000 2.684 85 T HA -0.100 4.250 4.350 0.000 0.000 0.267 85 T C -1.048 173.648 174.700 -0.006 0.000 1.036 85 T CA 1.114 63.228 62.100 0.023 0.000 1.148 85 T CB -0.731 68.135 68.868 -0.003 0.000 0.863 85 T HN 0.135 nan 8.240 nan 0.000 0.436 86 P HA -0.091 nan 4.420 nan 0.000 0.217 86 P C 0.566 177.736 177.300 -0.215 0.000 1.148 86 P CA 1.081 64.128 63.100 -0.089 0.000 0.828 86 P CB -0.155 31.468 31.700 -0.128 0.000 0.783 87 W N -0.781 120.525 121.300 0.011 0.000 2.494 87 W HA 0.109 4.769 4.660 0.000 0.000 0.286 87 W C 2.556 179.050 176.519 -0.040 0.000 1.218 87 W CA 0.508 57.854 57.345 0.002 0.000 1.313 87 W CB -0.658 28.799 29.460 -0.005 0.000 1.105 87 W HN -0.182 nan 8.180 nan 0.000 0.561 88 R N 0.174 120.744 120.500 0.116 0.000 2.075 88 R HA -0.061 4.279 4.340 0.000 0.000 0.232 88 R C 2.340 178.566 176.300 -0.124 0.000 1.126 88 R CA 1.461 57.560 56.100 -0.003 0.000 0.963 88 R CB -0.836 29.454 30.300 -0.018 0.000 0.858 88 R HN 0.134 nan 8.270 nan 0.000 0.435 89 A N 1.319 124.006 122.820 -0.222 0.000 1.877 89 A HA -0.111 4.209 4.320 0.000 0.000 0.216 89 A C 2.374 179.724 177.584 -0.390 0.000 1.186 89 A CA 1.687 53.437 52.037 -0.479 0.000 0.620 89 A CB -0.690 17.757 19.000 -0.922 0.000 0.822 89 A HN 0.388 nan 8.150 nan 0.000 0.443 90 A N -0.955 121.782 122.820 -0.138 0.000 1.858 90 A HA -0.109 4.211 4.320 0.000 0.000 0.216 90 A C 2.314 179.913 177.584 0.024 0.000 1.190 90 A CA 2.384 54.489 52.037 0.115 0.000 0.617 90 A CB -1.420 17.611 19.000 0.053 0.000 0.827 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 T N 0.335 114.888 114.554 -0.001 0.000 2.759 91 T HA -0.044 4.306 4.350 0.000 0.000 0.269 91 T C 2.162 176.793 174.700 -0.115 0.000 1.042 91 T CA 1.608 63.704 62.100 -0.007 0.000 1.140 91 T CB -0.434 68.445 68.868 0.019 0.000 0.864 91 T HN 0.607 nan 8.240 nan 0.000 0.455 92 A N 1.283 123.952 122.820 -0.253 0.000 1.873 92 A HA -0.033 4.287 4.320 0.000 0.000 0.215 92 A C 2.220 179.313 177.584 -0.818 0.000 1.186 92 A CA 1.734 53.419 52.037 -0.587 0.000 0.616 92 A CB -0.642 18.024 19.000 -0.558 0.000 0.823 92 A HN 0.407 nan 8.150 nan 0.000 0.442 93 M N -0.011 119.377 119.600 -0.353 0.000 2.279 93 M HA -0.135 4.345 4.480 0.000 0.000 0.264 93 M C 1.966 178.281 176.300 0.025 0.000 1.062 93 M CA 1.579 56.846 55.300 -0.055 0.000 1.099 93 M CB -0.593 32.135 32.600 0.213 0.000 1.394 93 M HN 0.524 nan 8.290 nan 0.000 0.426 94 Q N -1.732 118.070 119.800 0.003 0.000 2.123 94 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 94 Q C 1.988 178.020 176.000 0.054 0.000 0.966 94 Q CA 1.489 57.328 55.803 0.060 0.000 0.845 94 Q CB -0.314 28.463 28.738 0.066 0.000 0.907 94 Q HN 0.588 nan 8.270 nan 0.000 0.439 95 F N 0.423 120.281 119.950 -0.155 0.000 2.146 95 F HA -0.155 4.372 4.527 0.000 0.000 0.298 95 F C 1.629 177.454 175.800 0.042 0.000 1.096 95 F CA 1.312 59.248 58.000 -0.107 0.000 1.275 95 F CB -0.131 38.744 39.000 -0.208 0.000 1.008 95 F HN -0.019 nan 8.300 nan 0.000 0.480 96 F N -0.178 119.859 119.950 0.144 0.000 2.333 96 F HA -0.180 4.347 4.527 0.000 0.000 0.300 96 F C 1.919 177.664 175.800 -0.093 0.000 1.083 96 F CA 0.924 58.945 58.000 0.036 0.000 1.395 96 F CB -0.556 38.492 39.000 0.079 0.000 1.056 96 F HN 0.059 nan 8.300 nan 0.000 0.529 97 T N -2.653 111.955 114.554 0.090 0.000 3.215 97 T HA 0.091 4.441 4.350 0.000 0.000 0.271 97 T C 1.120 175.743 174.700 -0.130 0.000 1.012 97 T CA -0.562 61.501 62.100 -0.063 0.000 0.899 97 T CB -0.251 68.708 68.868 0.152 0.000 1.089 97 T HN 0.342 nan 8.240 nan 0.000 0.552 98 K N 0.968 121.266 120.400 -0.169 0.000 2.574 98 K HA 0.098 4.418 4.320 0.000 0.000 0.193 98 K C 2.052 178.541 176.600 -0.185 0.000 1.035 98 K CA 0.918 57.102 56.287 -0.172 0.000 0.982 98 K CB -0.621 31.696 32.500 -0.305 0.000 0.795 98 K HN 0.328 nan 8.250 nan 0.000 0.491 99 G N 0.651 109.285 108.800 -0.276 0.000 2.443 99 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 99 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 99 G C 0.945 175.729 174.900 -0.193 0.000 1.131 99 G CA 0.245 45.175 45.100 -0.284 0.000 0.775 99 G HN 0.419 nan 8.290 nan 0.000 0.547 100 Y N 1.062 121.321 120.300 -0.068 0.000 2.421 100 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 100 Y C 2.837 178.706 175.900 -0.052 0.000 1.136 100 Y CA 1.025 59.097 58.100 -0.047 0.000 1.255 100 Y CB 0.183 38.632 38.460 -0.018 0.000 0.991 100 Y HN 0.371 nan 8.280 nan 0.000 0.552 101 Q N 0.684 120.531 119.800 0.079 0.000 2.212 101 Q HA 0.205 4.545 4.340 0.000 0.000 0.213 101 Q C -0.691 175.301 176.000 -0.013 0.000 0.874 101 Q CA 0.159 55.981 55.803 0.032 0.000 0.965 101 Q CB 0.101 28.851 28.738 0.021 0.000 1.074 101 Q HN 0.425 nan 8.270 nan 0.000 0.473 102 E N 0.540 120.718 120.200 -0.038 0.000 2.367 102 E HA 0.431 4.781 4.350 0.000 0.000 0.273 102 E C -1.485 175.065 176.600 -0.084 0.000 0.903 102 E CA -0.694 55.663 56.400 -0.071 0.000 0.764 102 E CB 2.415 32.048 29.700 -0.112 0.000 1.252 102 E HN 0.051 nan 8.360 nan 0.000 0.446 103 T N 1.250 115.758 114.554 -0.078 0.000 2.861 103 T HA 0.220 4.570 4.350 0.000 0.000 0.287 103 T C 0.566 175.216 174.700 -0.084 0.000 1.003 103 T CA -0.533 61.523 62.100 -0.073 0.000 0.977 103 T CB 1.012 69.863 68.868 -0.029 0.000 0.996 103 T HN 0.484 nan 8.240 nan 0.000 0.448 104 I N 4.424 124.937 120.570 -0.096 0.000 2.399 104 I HA -0.106 4.064 4.170 0.000 0.000 0.254 104 I C 2.271 178.377 176.117 -0.018 0.000 1.146 104 I CA 1.728 62.993 61.300 -0.058 0.000 1.412 104 I CB -0.378 37.646 38.000 0.039 0.000 1.076 104 I HN 0.742 nan 8.210 nan 0.000 0.432 105 S N 0.722 116.417 115.700 -0.010 0.000 2.368 105 S HA -0.271 4.199 4.470 0.000 0.000 0.226 105 S C 1.687 176.281 174.600 -0.009 0.000 1.044 105 S CA 1.842 60.040 58.200 -0.003 0.000 1.062 105 S CB -0.689 62.511 63.200 -0.002 0.000 0.931 105 S HN 0.580 nan 8.310 nan 0.000 0.440 106 D N 1.124 121.514 120.400 -0.017 0.000 2.103 106 D HA -0.107 4.533 4.640 0.000 0.000 0.190 106 D C 2.189 178.481 176.300 -0.015 0.000 0.997 106 D CA 1.447 55.438 54.000 -0.016 0.000 0.833 106 D CB -0.693 40.094 40.800 -0.022 0.000 0.961 106 D HN 0.305 nan 8.370 nan 0.000 0.447 107 V N 1.436 121.337 119.914 -0.022 0.000 2.358 107 V HA -0.179 3.941 4.120 0.000 0.000 0.246 107 V C 2.508 178.595 176.094 -0.012 0.000 1.047 107 V CA 0.891 63.179 62.300 -0.019 0.000 1.035 107 V CB -0.544 31.262 31.823 -0.028 0.000 0.658 107 V HN 0.114 nan 8.190 nan 0.000 0.452 108 L N 0.570 121.788 121.223 -0.009 0.000 2.700 108 L HA 0.032 4.372 4.340 0.000 0.000 0.240 108 L C 1.419 178.286 176.870 -0.005 0.000 1.162 108 L CA 0.948 55.784 54.840 -0.007 0.000 0.874 108 L CB -0.356 41.705 42.059 0.003 0.000 1.001 108 L HN 0.329 nan 8.230 nan 0.000 0.447 109 N N -0.612 118.087 118.700 -0.002 0.000 2.187 109 N HA 0.089 4.829 4.740 0.000 0.000 0.212 109 N C -0.346 175.169 175.510 0.008 0.000 1.152 109 N CA 0.144 53.197 53.050 0.004 0.000 0.872 109 N CB 0.466 38.955 38.487 0.003 0.000 1.025 109 N HN 0.323 nan 8.380 nan 0.000 0.514 110 D N 0.292 120.695 120.400 0.006 0.000 2.755 110 D HA 0.182 4.822 4.640 0.000 0.000 0.257 110 D C 0.212 176.522 176.300 0.016 0.000 1.291 110 D CA -0.102 53.905 54.000 0.012 0.000 0.836 110 D CB 0.514 41.320 40.800 0.010 0.000 1.059 110 D HN 0.060 nan 8.370 nan 0.000 0.486 111 A N 0.654 123.483 122.820 0.015 0.000 2.351 111 A HA 0.573 4.893 4.320 0.000 0.000 0.257 111 A C 0.159 177.770 177.584 0.045 0.000 1.087 111 A CA -0.118 51.929 52.037 0.017 0.000 0.798 111 A CB 0.612 19.616 19.000 0.008 0.000 1.033 111 A HN 0.232 nan 8.150 nan 0.000 0.488 112 I N 0.851 121.454 120.570 0.054 0.000 2.545 112 I HA 0.275 4.446 4.170 0.000 0.000 0.292 112 I C -0.634 175.545 176.117 0.103 0.000 1.040 112 I CA -0.433 60.918 61.300 0.086 0.000 1.068 112 I CB 1.897 39.941 38.000 0.074 0.000 1.251 112 I HN 0.719 nan 8.210 nan 0.000 0.424 113 F N 5.784 125.738 119.950 0.008 0.000 2.495 113 F HA 0.348 4.876 4.527 0.000 0.000 0.365 113 F C -0.193 175.601 175.800 -0.010 0.000 1.090 113 F CA 0.561 58.562 58.000 0.001 0.000 1.235 113 F CB 0.404 39.402 39.000 -0.004 0.000 1.119 113 F HN 0.455 nan 8.300 nan 0.000 0.562 114 D N 4.986 124.950 120.400 -0.727 0.000 2.400 114 D HA 0.063 4.703 4.640 0.000 0.000 0.197 114 D C -0.697 175.263 176.300 -0.567 0.000 1.295 114 D CA -0.294 53.400 54.000 -0.510 0.000 0.878 114 D CB 0.606 41.264 40.800 -0.238 0.000 1.659 114 D HN 0.734 nan 8.370 nan 0.000 0.546 115 E N 1.998 121.873 120.200 -0.542 0.000 2.624 115 E HA 0.170 4.520 4.350 0.000 0.000 0.210 115 E C -0.507 175.976 176.600 -0.195 0.000 0.997 115 E CA -0.315 55.885 56.400 -0.334 0.000 0.999 115 E CB 0.391 29.918 29.700 -0.289 0.000 1.040 115 E HN 0.120 nan 8.360 nan 0.000 0.469 116 D N 0.749 120.991 120.400 -0.263 0.000 2.360 116 D HA 0.046 4.686 4.640 0.000 0.000 0.210 116 D C -0.203 176.034 176.300 -0.104 0.000 1.047 116 D CA 0.318 54.194 54.000 -0.207 0.000 0.854 116 D CB 0.025 40.658 40.800 -0.279 0.000 0.936 116 D HN 0.438 nan 8.370 nan 0.000 0.514 117 H N 0.707 119.749 119.070 -0.048 0.000 2.410 117 H HA 0.162 4.718 4.556 0.000 0.000 0.232 117 H C -0.609 174.693 175.328 -0.045 0.000 1.535 117 H CA -0.615 55.409 56.048 -0.040 0.000 1.310 117 H CB 0.398 30.139 29.762 -0.035 0.000 1.518 117 H HN -0.191 nan 8.280 nan 0.000 0.545 118 D N 3.395 123.840 120.400 0.075 0.000 2.508 118 D HA 0.005 4.645 4.640 0.000 0.000 0.224 118 D C -0.165 176.140 176.300 0.008 0.000 1.171 118 D CA -0.123 53.892 54.000 0.026 0.000 1.006 118 D CB 0.020 40.828 40.800 0.013 0.000 1.073 118 D HN 0.720 nan 8.370 nan 0.000 0.513 119 E N 1.447 121.639 120.200 -0.013 0.000 2.430 119 E HA 0.239 4.590 4.350 0.000 0.000 0.279 119 E C -0.993 175.558 176.600 -0.082 0.000 1.003 119 E CA -1.095 55.279 56.400 -0.043 0.000 0.801 119 E CB 0.885 30.555 29.700 -0.051 0.000 1.313 119 E HN 0.150 nan 8.360 nan 0.000 0.459 120 M N 2.244 121.801 119.600 -0.071 0.000 2.185 120 M HA 0.275 4.755 4.480 0.000 0.000 0.357 120 M C -1.404 174.827 176.300 -0.114 0.000 1.260 120 M CA -0.540 54.717 55.300 -0.073 0.000 1.124 120 M CB 1.022 33.617 32.600 -0.009 0.000 1.600 120 M HN 0.448 nan 8.290 nan 0.000 0.467 121 V N 7.228 126.991 119.914 -0.252 0.000 2.384 121 V HA 0.512 4.632 4.120 0.000 0.000 0.287 121 V C -0.255 175.800 176.094 -0.065 0.000 1.020 121 V CA -0.523 61.627 62.300 -0.249 0.000 0.850 121 V CB 1.422 32.917 31.823 -0.546 0.000 0.987 121 V HN 0.771 nan 8.190 nan 0.000 0.436 122 I N 4.583 125.190 120.570 0.062 0.000 2.545 122 I HA 0.563 4.733 4.170 0.000 0.000 0.292 122 I C -0.924 175.281 176.117 0.146 0.000 1.040 122 I CA -0.918 60.491 61.300 0.182 0.000 1.068 122 I CB 2.551 40.684 38.000 0.221 0.000 1.251 122 I HN 0.256 nan 8.210 nan 0.000 0.424 123 V N 6.154 126.177 119.914 0.181 0.000 2.357 123 V HA 0.305 4.425 4.120 0.000 0.000 0.281 123 V C -0.220 175.974 176.094 0.168 0.000 1.015 123 V CA -0.689 61.694 62.300 0.138 0.000 0.827 123 V CB 1.390 33.286 31.823 0.120 0.000 1.018 123 V HN 0.753 nan 8.190 nan 0.000 0.432 124 K N 1.971 122.469 120.400 0.164 0.000 2.211 124 K HA 0.686 5.006 4.320 0.000 0.000 0.237 124 K C -0.356 176.371 176.600 0.211 0.000 1.002 124 K CA -0.728 55.730 56.287 0.284 0.000 0.885 124 K CB 1.219 33.837 32.500 0.197 0.000 1.136 124 K HN 0.294 nan 8.250 nan 0.000 0.448 125 D N 0.213 120.783 120.400 0.285 0.000 2.800 125 D HA -0.158 4.483 4.640 0.000 0.000 0.232 125 D C -0.681 175.599 176.300 -0.033 0.000 1.137 125 D CA 0.854 54.909 54.000 0.091 0.000 0.718 125 D CB -1.213 39.657 40.800 0.117 0.000 1.084 125 D HN 0.535 nan 8.370 nan 0.000 0.432 126 I N 1.329 121.838 120.570 -0.101 0.000 2.421 126 I HA -0.003 4.167 4.170 0.000 0.000 0.291 126 I C 1.045 177.044 176.117 -0.198 0.000 1.089 126 I CA -0.077 61.159 61.300 -0.107 0.000 1.354 126 I CB 0.471 38.416 38.000 -0.091 0.000 1.413 126 I HN -0.164 nan 8.210 nan 0.000 0.513 127 D N 7.988 128.268 120.400 -0.198 0.000 2.458 127 D HA 0.208 4.848 4.640 0.000 0.000 0.243 127 D C -0.127 175.773 176.300 -0.665 0.000 1.146 127 D CA 0.438 54.204 54.000 -0.389 0.000 0.877 127 D CB 1.164 41.813 40.800 -0.251 0.000 1.176 127 D HN 0.347 nan 8.370 nan 0.000 0.461 128 M N 1.398 120.458 119.600 -0.899 0.000 2.326 128 M HA 0.573 5.053 4.480 0.000 0.000 0.292 128 M C -2.159 173.506 176.300 -1.058 0.000 1.081 128 M CA -0.627 54.164 55.300 -0.848 0.000 0.919 128 M CB 1.629 33.975 32.600 -0.425 0.000 1.634 128 M HN -0.021 nan 8.290 nan 0.000 0.451 129 F N 1.277 121.090 119.950 -0.228 0.000 2.518 129 F HA 0.878 5.405 4.527 -0.000 0.000 0.323 129 F C 0.174 175.709 175.800 -0.442 0.000 1.129 129 F CA -0.619 57.190 58.000 -0.318 0.000 0.920 129 F CB 2.045 40.915 39.000 -0.216 0.000 1.160 129 F HN 0.867 nan 8.300 nan 0.000 0.440 130 S N 2.632 117.993 115.700 -0.564 0.000 2.685 130 S HA 0.801 5.271 4.470 0.000 0.000 0.282 130 S C -1.455 172.781 174.600 -0.606 0.000 1.159 130 S CA -0.740 57.048 58.200 -0.687 0.000 0.833 130 S CB 1.397 63.939 63.200 -1.097 0.000 1.151 130 S HN 0.473 nan 8.310 nan 0.000 0.485 131 M N 2.659 122.092 119.600 -0.278 0.000 2.181 131 M HA 0.318 4.798 4.480 0.000 0.000 0.323 131 M C -0.239 176.209 176.300 0.247 0.000 1.004 131 M CA -0.527 54.768 55.300 -0.007 0.000 0.941 131 M CB 0.460 33.087 32.600 0.044 0.000 1.579 131 M HN 0.908 nan 8.290 nan 0.000 0.427 132 C N 2.862 122.389 119.300 0.378 0.000 2.632 132 C HA 0.203 4.663 4.460 0.000 0.000 0.415 132 C C 1.511 176.595 174.990 0.156 0.000 1.332 132 C CA -0.354 58.826 59.018 0.271 0.000 1.874 132 C CB -0.478 27.370 27.740 0.180 0.000 2.596 132 C HN 1.055 nan 8.230 nan 0.000 0.590 133 E N 1.378 121.614 120.200 0.061 0.000 2.347 133 E HA -0.187 4.163 4.350 0.000 0.000 0.196 133 E C 1.269 177.955 176.600 0.144 0.000 1.008 133 E CA 1.333 57.792 56.400 0.099 0.000 0.852 133 E CB -0.418 29.339 29.700 0.095 0.000 0.783 133 E HN 0.972 nan 8.360 nan 0.000 0.505 134 H N -0.268 118.803 119.070 0.002 0.000 2.363 134 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 134 H C 0.989 176.118 175.328 -0.333 0.000 1.074 134 H CA 1.410 57.337 56.048 -0.201 0.000 1.354 134 H CB 0.137 29.715 29.762 -0.306 0.000 1.397 134 H HN 0.368 nan 8.280 nan 0.000 0.516 135 H N -0.905 118.287 119.070 0.203 0.000 2.986 135 H HA 0.257 4.813 4.556 0.000 0.000 0.267 135 H C 0.327 175.733 175.328 0.130 0.000 1.072 135 H CA -0.039 56.095 56.048 0.143 0.000 1.202 135 H CB 0.893 30.732 29.762 0.128 0.000 1.535 135 H HN 0.041 nan 8.280 nan 0.000 0.522 136 L N 0.567 121.931 121.223 0.235 0.000 3.865 136 L HA -0.188 4.152 4.340 0.000 0.000 0.408 136 L C -0.985 175.996 176.870 0.185 0.000 1.209 136 L CA -0.067 54.891 54.840 0.198 0.000 0.940 136 L CB -1.812 40.357 42.059 0.184 0.000 1.971 136 L HN 0.078 nan 8.230 nan 0.000 0.899 137 V N -0.101 119.926 119.914 0.189 0.000 2.581 137 V HA 0.561 4.681 4.120 0.000 0.000 0.303 137 V C -1.682 174.473 176.094 0.103 0.000 1.041 137 V CA -1.259 61.118 62.300 0.128 0.000 0.907 137 V CB 2.004 33.897 31.823 0.116 0.000 0.994 137 V HN -0.044 nan 8.190 nan 0.000 0.442 138 P HA 0.352 nan 4.420 nan 0.000 0.277 138 P C -1.262 176.053 177.300 0.026 0.000 1.240 138 P CA -0.205 62.857 63.100 -0.063 0.000 0.798 138 P CB 0.860 32.422 31.700 -0.230 0.000 0.979 139 F N 1.103 120.942 119.950 -0.184 0.000 2.507 139 F HA 0.669 5.196 4.527 0.000 0.000 0.325 139 F C -0.773 174.922 175.800 -0.175 0.000 1.116 139 F CA -1.546 56.290 58.000 -0.274 0.000 0.930 139 F CB 1.301 39.857 39.000 -0.740 0.000 1.146 139 F HN 0.228 nan 8.300 nan 0.000 0.447 140 V N 0.776 120.674 119.914 -0.026 0.000 2.962 140 V HA 1.111 5.231 4.120 0.000 0.000 0.313 140 V C -0.276 175.807 176.094 -0.019 0.000 1.099 140 V CA -0.027 62.237 62.300 -0.059 0.000 0.971 140 V CB 1.077 32.967 31.823 0.111 0.000 1.028 140 V HN 1.596 nan 8.190 nan 0.000 0.430 141 G N 2.693 111.422 108.800 -0.117 0.000 2.498 141 G HA2 0.498 4.458 3.960 0.000 0.000 0.181 141 G HA3 0.498 4.458 3.960 0.000 0.000 0.181 141 G C -1.427 173.363 174.900 -0.184 0.000 1.169 141 G CA -0.897 44.154 45.100 -0.081 0.000 0.992 141 G HN 0.843 nan 8.290 nan 0.000 0.490 142 R N -1.095 119.306 120.500 -0.165 0.000 2.795 142 R HA 0.704 5.044 4.340 0.000 0.000 0.275 142 R C -1.401 174.668 176.300 -0.384 0.000 0.981 142 R CA -0.734 55.200 56.100 -0.277 0.000 0.917 142 R CB 2.734 32.888 30.300 -0.243 0.000 1.202 142 R HN 0.360 nan 8.270 nan 0.000 0.469 143 V N 2.492 122.149 119.914 -0.429 0.000 2.555 143 V HA 0.381 4.501 4.120 0.000 0.000 0.302 143 V C -0.603 175.221 176.094 -0.449 0.000 1.038 143 V CA -0.838 61.249 62.300 -0.356 0.000 0.887 143 V CB 1.728 33.453 31.823 -0.164 0.000 0.991 143 V HN 0.668 nan 8.190 nan 0.000 0.434 144 H N 4.876 123.984 119.070 0.065 0.000 2.589 144 H HA 0.611 5.167 4.556 0.000 0.000 0.335 144 H C -0.797 174.679 175.328 0.246 0.000 1.019 144 H CA -0.417 55.697 56.048 0.110 0.000 1.213 144 H CB 2.047 31.829 29.762 0.033 0.000 1.472 144 H HN 0.464 nan 8.280 nan 0.000 0.508 145 I N 1.651 122.428 120.570 0.346 0.000 2.530 145 I HA 0.553 4.723 4.170 0.000 0.000 0.297 145 I C 0.410 176.744 176.117 0.362 0.000 1.011 145 I CA -0.683 60.787 61.300 0.282 0.000 1.107 145 I CB 2.456 40.544 38.000 0.145 0.000 1.285 145 I HN 0.609 nan 8.210 nan 0.000 0.436 146 G N 4.502 113.365 108.800 0.106 0.000 2.706 146 G HA2 0.692 4.652 3.960 0.000 0.000 0.297 146 G HA3 0.692 4.652 3.960 0.000 0.000 0.297 146 G C -1.922 172.838 174.900 -0.233 0.000 1.403 146 G CA -0.408 44.721 45.100 0.049 0.000 0.954 146 G HN 0.601 nan 8.290 nan 0.000 0.500 147 Y N -0.308 119.929 120.300 -0.105 0.000 2.638 147 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 147 Y C -2.185 173.807 175.900 0.153 0.000 1.155 147 Y CA -1.949 56.050 58.100 -0.168 0.000 1.046 147 Y CB 1.633 39.981 38.460 -0.187 0.000 1.303 147 Y HN 0.500 nan 8.280 nan 0.000 0.460 148 L N 4.779 126.173 121.223 0.285 0.000 2.342 148 L HA 0.589 4.929 4.340 0.000 0.000 0.276 148 L C -2.584 174.412 176.870 0.211 0.000 0.997 148 L CA -2.916 52.025 54.840 0.167 0.000 0.838 148 L CB 1.523 43.718 42.059 0.227 0.000 1.224 148 L HN 0.594 nan 8.230 nan 0.000 0.416 149 P HA 0.218 nan 4.420 nan 0.000 0.274 149 P C -0.418 176.930 177.300 0.081 0.000 1.237 149 P CA -0.110 63.114 63.100 0.205 0.000 0.793 149 P CB 1.931 33.762 31.700 0.218 0.000 0.977 150 N N 0.730 119.455 118.700 0.042 0.000 2.518 150 N HA 0.092 4.832 4.740 0.000 0.000 0.230 150 N C 1.254 176.719 175.510 -0.076 0.000 1.022 150 N CA 0.191 53.240 53.050 -0.002 0.000 1.172 150 N CB 0.258 38.750 38.487 0.008 0.000 1.498 150 N HN 0.382 nan 8.380 nan 0.000 0.602 151 K N -0.137 120.192 120.400 -0.117 0.000 2.412 151 K HA 0.234 4.554 4.320 0.000 0.000 0.202 151 K C -0.431 175.921 176.600 -0.414 0.000 1.102 151 K CA 0.138 56.224 56.287 -0.334 0.000 1.027 151 K CB 1.226 33.599 32.500 -0.213 0.000 0.931 151 K HN 0.250 nan 8.250 nan 0.000 0.557 152 Q N 1.078 120.784 119.800 -0.156 0.000 2.365 152 Q HA 0.481 4.821 4.340 0.000 0.000 0.269 152 Q C -0.901 175.095 176.000 -0.006 0.000 1.061 152 Q CA -0.822 54.930 55.803 -0.085 0.000 0.816 152 Q CB 3.042 31.771 28.738 -0.014 0.000 1.325 152 Q HN -0.169 nan 8.270 nan 0.000 0.446 153 V N 1.567 121.495 119.914 0.022 0.000 3.103 153 V HA 0.584 4.704 4.120 0.000 0.000 0.318 153 V C -1.101 175.025 176.094 0.055 0.000 1.114 153 V CA -0.924 61.446 62.300 0.116 0.000 1.020 153 V CB 2.073 33.986 31.823 0.151 0.000 1.085 153 V HN 0.563 nan 8.190 nan 0.000 0.446 154 L N 1.169 122.439 121.223 0.078 0.000 2.408 154 L HA 0.835 5.176 4.340 0.000 0.000 0.268 154 L C 0.408 177.324 176.870 0.077 0.000 0.986 154 L CA 0.059 54.908 54.840 0.016 0.000 0.820 154 L CB 1.626 43.620 42.059 -0.107 0.000 1.303 154 L HN 0.793 nan 8.230 nan 0.000 0.411 155 G N 4.192 113.024 108.800 0.055 0.000 2.353 155 G HA2 0.221 4.181 3.960 0.000 0.000 0.239 155 G HA3 0.221 4.181 3.960 0.000 0.000 0.239 155 G C 0.968 175.907 174.900 0.066 0.000 1.295 155 G CA -0.252 44.885 45.100 0.061 0.000 0.884 155 G HN 0.847 nan 8.290 nan 0.000 0.537 156 L N 2.353 123.622 121.223 0.076 0.000 2.021 156 L HA -0.246 4.094 4.340 0.000 0.000 0.215 156 L C 3.217 180.121 176.870 0.056 0.000 1.074 156 L CA 2.053 56.940 54.840 0.078 0.000 0.760 156 L CB -0.546 41.552 42.059 0.066 0.000 0.889 156 L HN 0.730 nan 8.230 nan 0.000 0.433 157 S N -0.788 114.937 115.700 0.042 0.000 2.419 157 S HA -0.174 4.297 4.470 0.000 0.000 0.233 157 S C 1.936 176.549 174.600 0.022 0.000 1.016 157 S CA 0.874 59.092 58.200 0.030 0.000 0.974 157 S CB -0.189 63.026 63.200 0.026 0.000 0.786 157 S HN 0.213 nan 8.310 nan 0.000 0.492 158 K N 1.488 121.901 120.400 0.022 0.000 2.148 158 K HA 0.269 4.589 4.320 0.000 0.000 0.204 158 K C 1.909 178.513 176.600 0.005 0.000 1.050 158 K CA 0.863 57.155 56.287 0.008 0.000 0.942 158 K CB -0.740 31.763 32.500 0.005 0.000 0.724 158 K HN 0.407 nan 8.250 nan 0.000 0.446 159 L N -0.331 120.902 121.223 0.017 0.000 2.046 159 L HA -0.193 4.147 4.340 0.000 0.000 0.208 159 L C 2.289 179.169 176.870 0.017 0.000 1.077 159 L CA 1.422 56.272 54.840 0.018 0.000 0.747 159 L CB -0.576 41.514 42.059 0.052 0.000 0.896 159 L HN 0.176 nan 8.230 nan 0.000 0.432 160 A N -0.005 122.825 122.820 0.017 0.000 1.902 160 A HA -0.189 4.131 4.320 0.000 0.000 0.217 160 A C 2.354 179.934 177.584 -0.007 0.000 1.181 160 A CA 1.302 53.341 52.037 0.004 0.000 0.623 160 A CB -0.456 18.549 19.000 0.008 0.000 0.818 160 A HN 0.317 nan 8.150 nan 0.000 0.443 161 R N -0.553 119.943 120.500 -0.007 0.000 2.120 161 R HA -0.050 4.290 4.340 0.000 0.000 0.234 161 R C 1.899 178.179 176.300 -0.034 0.000 1.123 161 R CA 1.425 57.511 56.100 -0.024 0.000 0.975 161 R CB -0.507 29.779 30.300 -0.024 0.000 0.866 161 R HN 0.581 nan 8.270 nan 0.000 0.446 162 I N 0.298 120.866 120.570 -0.004 0.000 2.286 162 I HA -0.244 3.926 4.170 0.000 0.000 0.248 162 I C 2.197 178.365 176.117 0.086 0.000 1.115 162 I CA 1.084 62.409 61.300 0.042 0.000 1.392 162 I CB -0.178 37.867 38.000 0.075 0.000 1.065 162 I HN -0.035 nan 8.210 nan 0.000 0.418 163 V N 0.356 120.294 119.914 0.039 0.000 2.358 163 V HA -0.217 3.904 4.120 0.000 0.000 0.246 163 V C 2.480 178.564 176.094 -0.018 0.000 1.047 163 V CA 1.617 63.931 62.300 0.023 0.000 1.035 163 V CB -0.575 31.230 31.823 -0.029 0.000 0.658 163 V HN 0.381 nan 8.190 nan 0.000 0.452 164 E N 0.036 120.206 120.200 -0.051 0.000 2.106 164 E HA -0.138 4.212 4.350 0.000 0.000 0.192 164 E C 2.193 178.712 176.600 -0.135 0.000 0.984 164 E CA 1.248 57.598 56.400 -0.084 0.000 0.806 164 E CB -0.194 29.463 29.700 -0.072 0.000 0.750 164 E HN 0.580 nan 8.360 nan 0.000 0.458 165 I N -0.157 120.307 120.570 -0.177 0.000 2.226 165 I HA -0.291 3.880 4.170 0.000 0.000 0.245 165 I C 2.043 177.933 176.117 -0.377 0.000 1.100 165 I CA 1.369 62.478 61.300 -0.319 0.000 1.374 165 I CB -0.318 37.412 38.000 -0.451 0.000 1.057 165 I HN 0.109 nan 8.210 nan 0.000 0.413 166 Y N 0.289 120.533 120.300 -0.095 0.000 2.397 166 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 166 Y C 2.916 178.745 175.900 -0.117 0.000 1.115 166 Y CA 0.890 58.936 58.100 -0.091 0.000 1.208 166 Y CB -0.229 38.200 38.460 -0.051 0.000 1.046 166 Y HN 0.164 nan 8.280 nan 0.000 0.552 167 S N 0.451 116.155 115.700 0.008 0.000 2.428 167 S HA -0.062 4.408 4.470 0.000 0.000 0.230 167 S C 1.093 175.598 174.600 -0.158 0.000 1.014 167 S CA 0.409 58.554 58.200 -0.091 0.000 0.957 167 S CB -0.258 62.857 63.200 -0.141 0.000 0.784 167 S HN 0.246 nan 8.310 nan 0.000 0.499 168 R N 2.097 122.493 120.500 -0.172 0.000 4.071 168 R HA 0.454 4.794 4.340 0.000 0.000 0.220 168 R C -0.255 175.844 176.300 -0.336 0.000 1.614 168 R CA 0.072 56.049 56.100 -0.204 0.000 1.505 168 R CB -0.176 29.995 30.300 -0.214 0.000 1.384 168 R HN 0.453 nan 8.270 nan 0.000 0.758 169 R N 0.094 120.405 120.500 -0.315 0.000 2.741 169 R HA 0.370 4.710 4.340 0.000 0.000 0.274 169 R C -0.820 175.416 176.300 -0.108 0.000 1.029 169 R CA -1.051 54.739 56.100 -0.517 0.000 0.880 169 R CB 1.050 30.988 30.300 -0.604 0.000 1.264 169 R HN 0.102 nan 8.270 nan 0.000 0.465 170 L N 2.482 123.763 121.223 0.097 0.000 2.360 170 L HA 0.278 4.618 4.340 0.000 0.000 0.276 170 L C 0.150 177.116 176.870 0.160 0.000 1.121 170 L CA 0.047 54.991 54.840 0.173 0.000 0.845 170 L CB 0.455 42.655 42.059 0.235 0.000 1.143 170 L HN 0.363 nan 8.230 nan 0.000 0.452 171 Q N 2.389 122.297 119.800 0.180 0.000 2.892 171 Q HA 0.679 5.019 4.340 0.000 0.000 0.307 171 Q C -1.301 174.760 176.000 0.100 0.000 1.039 171 Q CA -0.762 55.154 55.803 0.188 0.000 0.792 171 Q CB 3.166 32.067 28.738 0.271 0.000 1.504 171 Q HN 0.325 nan 8.270 nan 0.000 0.487 172 V N 1.206 121.141 119.914 0.034 0.000 2.686 172 V HA 0.157 4.277 4.120 0.000 0.000 0.306 172 V C 0.939 176.992 176.094 -0.069 0.000 1.065 172 V CA -0.444 61.777 62.300 -0.132 0.000 0.894 172 V CB 1.792 33.552 31.823 -0.105 0.000 1.004 172 V HN 0.785 nan 8.190 nan 0.000 0.424 173 Q N 1.906 121.581 119.800 -0.207 0.000 2.152 173 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 173 Q C 1.511 177.514 176.000 0.004 0.000 0.985 173 Q CA 2.447 58.211 55.803 -0.064 0.000 0.863 173 Q CB 0.302 28.988 28.738 -0.086 0.000 0.904 173 Q HN 0.886 nan 8.270 nan 0.000 0.422 174 E N -0.201 119.985 120.200 -0.024 0.000 2.106 174 E HA -0.172 4.178 4.350 0.000 0.000 0.192 174 E C 1.857 178.448 176.600 -0.015 0.000 0.984 174 E CA 1.012 57.404 56.400 -0.013 0.000 0.806 174 E CB -0.124 29.566 29.700 -0.017 0.000 0.750 174 E HN 0.228 nan 8.360 nan 0.000 0.458 175 R N 0.487 120.980 120.500 -0.012 0.000 2.066 175 R HA -0.120 4.221 4.340 0.000 0.000 0.232 175 R C 2.264 178.536 176.300 -0.046 0.000 1.131 175 R CA 1.032 57.119 56.100 -0.022 0.000 0.955 175 R CB -0.357 29.945 30.300 0.003 0.000 0.851 175 R HN 0.221 nan 8.270 nan 0.000 0.432 176 L N 1.199 122.424 121.223 0.004 0.000 2.013 176 L HA -0.182 4.158 4.340 0.000 0.000 0.212 176 L C 1.928 178.764 176.870 -0.056 0.000 1.073 176 L CA 2.291 57.131 54.840 -0.000 0.000 0.753 176 L CB -0.869 41.255 42.059 0.108 0.000 0.890 176 L HN 0.205 nan 8.230 nan 0.000 0.432 177 T N -0.407 114.134 114.554 -0.022 0.000 2.622 177 T HA -0.272 4.078 4.350 0.000 0.000 0.266 177 T C 1.877 176.529 174.700 -0.080 0.000 1.047 177 T CA 1.900 63.981 62.100 -0.030 0.000 1.159 177 T CB -0.331 68.536 68.868 -0.001 0.000 0.863 177 T HN 0.371 nan 8.240 nan 0.000 0.422 178 K N 0.830 121.178 120.400 -0.087 0.000 2.032 178 K HA -0.187 4.133 4.320 0.000 0.000 0.209 178 K C 2.496 178.983 176.600 -0.189 0.000 1.048 178 K CA 1.492 57.713 56.287 -0.110 0.000 0.927 178 K CB -0.145 32.304 32.500 -0.086 0.000 0.712 178 K HN 0.417 nan 8.250 nan 0.000 0.441 179 Q N 0.217 119.840 119.800 -0.295 0.000 2.135 179 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 179 Q C 2.177 177.833 176.000 -0.573 0.000 0.981 179 Q CA 1.655 57.110 55.803 -0.579 0.000 0.856 179 Q CB -0.116 27.996 28.738 -1.042 0.000 0.902 179 Q HN 0.423 nan 8.270 nan 0.000 0.425 180 I N 0.357 120.714 120.570 -0.355 0.000 2.202 180 I HA -0.244 3.926 4.170 0.000 0.000 0.242 180 I C 2.436 178.475 176.117 -0.130 0.000 1.091 180 I CA 0.878 62.081 61.300 -0.162 0.000 1.368 180 I CB -0.405 37.554 38.000 -0.069 0.000 1.058 180 I HN 0.150 nan 8.210 nan 0.000 0.410 181 A N 0.435 123.173 122.820 -0.136 0.000 1.902 181 A HA -0.153 4.167 4.320 0.000 0.000 0.217 181 A C 2.424 179.930 177.584 -0.130 0.000 1.181 181 A CA 1.715 53.673 52.037 -0.132 0.000 0.623 181 A CB -0.978 17.951 19.000 -0.120 0.000 0.818 181 A HN 0.239 nan 8.150 nan 0.000 0.443 182 V N -0.192 119.643 119.914 -0.132 0.000 2.407 182 V HA -0.233 3.888 4.120 0.000 0.000 0.248 182 V C 3.034 179.077 176.094 -0.085 0.000 1.055 182 V CA 1.835 64.071 62.300 -0.106 0.000 1.049 182 V CB -1.152 30.607 31.823 -0.107 0.000 0.662 182 V HN 0.629 nan 8.190 nan 0.000 0.455 183 A N 0.177 122.949 122.820 -0.081 0.000 1.877 183 A HA -0.186 4.134 4.320 0.000 0.000 0.216 183 A C 2.152 179.702 177.584 -0.057 0.000 1.186 183 A CA 2.022 54.049 52.037 -0.016 0.000 0.620 183 A CB -0.545 18.505 19.000 0.082 0.000 0.822 183 A HN 0.510 nan 8.150 nan 0.000 0.443 184 I N -0.800 119.710 120.570 -0.099 0.000 2.286 184 I HA -0.215 3.955 4.170 0.000 0.000 0.248 184 I C 2.603 178.619 176.117 -0.169 0.000 1.115 184 I CA 1.655 62.854 61.300 -0.168 0.000 1.392 184 I CB -0.721 37.147 38.000 -0.219 0.000 1.065 184 I HN 0.241 nan 8.210 nan 0.000 0.418 185 T N 0.411 114.885 114.554 -0.133 0.000 2.674 185 T HA -0.180 4.170 4.350 0.000 0.000 0.265 185 T C 1.752 176.406 174.700 -0.076 0.000 1.039 185 T CA 1.533 63.570 62.100 -0.106 0.000 1.150 185 T CB -0.208 68.608 68.868 -0.087 0.000 0.864 185 T HN 0.421 nan 8.240 nan 0.000 0.427 186 E N 0.743 120.907 120.200 -0.060 0.000 2.204 186 E HA 0.011 4.361 4.350 0.000 0.000 0.194 186 E C 2.325 178.904 176.600 -0.036 0.000 0.989 186 E CA 0.817 57.194 56.400 -0.037 0.000 0.824 186 E CB -0.095 29.592 29.700 -0.022 0.000 0.756 186 E HN 0.452 nan 8.360 nan 0.000 0.477 187 A N 0.205 122.993 122.820 -0.054 0.000 2.021 187 A HA -0.013 4.307 4.320 0.000 0.000 0.216 187 A C 1.767 179.314 177.584 -0.062 0.000 1.163 187 A CA 0.800 52.806 52.037 -0.051 0.000 0.676 187 A CB 0.237 19.201 19.000 -0.061 0.000 0.818 187 A HN 0.091 nan 8.150 nan 0.000 0.453 188 L N -2.420 118.747 121.223 -0.093 0.000 2.749 188 L HA 0.268 4.608 4.340 0.000 0.000 0.242 188 L C 0.294 177.134 176.870 -0.051 0.000 1.103 188 L CA 0.429 55.215 54.840 -0.091 0.000 0.906 188 L CB -0.311 41.634 42.059 -0.190 0.000 1.228 188 L HN 0.382 nan 8.230 nan 0.000 0.517 189 Q N 0.501 120.274 119.800 -0.046 0.000 2.443 189 Q HA -0.167 4.173 4.340 0.000 0.000 0.337 189 Q C -2.218 173.776 176.000 -0.009 0.000 1.401 189 Q CA 0.249 56.040 55.803 -0.021 0.000 0.943 189 Q CB -1.176 27.561 28.738 -0.001 0.000 1.177 189 Q HN 0.286 nan 8.270 nan 0.000 0.394 190 P HA 0.139 nan 4.420 nan 0.000 0.276 190 P C 0.109 177.438 177.300 0.049 0.000 1.261 190 P CA 0.346 63.468 63.100 0.038 0.000 0.800 190 P CB 1.068 32.799 31.700 0.052 0.000 1.066 191 A N 0.750 123.621 122.820 0.085 0.000 2.067 191 A HA 0.294 4.614 4.320 0.000 0.000 0.219 191 A C 1.134 178.787 177.584 0.114 0.000 1.158 191 A CA 1.668 53.756 52.037 0.084 0.000 0.661 191 A CB -1.090 17.963 19.000 0.088 0.000 0.801 191 A HN 0.805 nan 8.150 nan 0.000 0.452 192 G N -2.993 105.890 108.800 0.139 0.000 2.466 192 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 192 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 192 G C -1.594 173.183 174.900 -0.206 0.000 1.460 192 G CA 0.237 45.415 45.100 0.129 0.000 0.791 192 G HN 1.158 nan 8.290 nan 0.000 0.505 193 V N -0.758 118.759 119.914 -0.661 0.000 3.048 193 V HA 0.956 5.076 4.120 0.000 0.000 0.303 193 V C -0.379 174.957 176.094 -1.263 0.000 1.214 193 V CA 0.405 62.085 62.300 -1.033 0.000 0.984 193 V CB 2.131 33.690 31.823 -0.441 0.000 1.054 193 V HN 2.024 nan 8.190 nan 0.000 0.430 194 G N 3.364 111.348 108.800 -1.360 0.000 2.662 194 G HA2 0.677 4.637 3.960 0.000 0.000 0.302 194 G HA3 0.677 4.637 3.960 0.000 0.000 0.302 194 G C -1.857 172.834 174.900 -0.347 0.000 1.389 194 G CA -0.564 44.024 45.100 -0.854 0.000 0.998 194 G HN 1.069 nan 8.290 nan 0.000 0.502 195 V N 1.985 121.885 119.914 -0.024 0.000 2.524 195 V HA 0.512 4.632 4.120 0.000 0.000 0.297 195 V C -0.560 175.650 176.094 0.194 0.000 1.035 195 V CA -0.648 61.720 62.300 0.113 0.000 0.867 195 V CB 1.723 33.550 31.823 0.006 0.000 1.004 195 V HN 0.635 nan 8.190 nan 0.000 0.426 196 V N 6.317 126.397 119.914 0.277 0.000 2.540 196 V HA 0.593 4.713 4.120 0.000 0.000 0.302 196 V C -0.399 175.778 176.094 0.138 0.000 1.035 196 V CA -0.457 61.979 62.300 0.228 0.000 0.873 196 V CB 2.102 34.094 31.823 0.282 0.000 0.992 196 V HN 0.701 nan 8.190 nan 0.000 0.428 197 I N 3.672 124.297 120.570 0.091 0.000 2.436 197 I HA 0.514 4.684 4.170 0.000 0.000 0.289 197 I C -0.398 175.758 176.117 0.066 0.000 1.010 197 I CA -0.419 60.902 61.300 0.035 0.000 1.098 197 I CB 2.212 40.241 38.000 0.048 0.000 1.266 197 I HN 0.651 nan 8.210 nan 0.000 0.434 198 E N 5.415 125.639 120.200 0.040 0.000 2.191 198 E HA 0.778 5.128 4.350 0.000 0.000 0.263 198 E C -1.446 175.196 176.600 0.069 0.000 0.881 198 E CA -0.483 55.961 56.400 0.073 0.000 0.757 198 E CB 1.805 31.561 29.700 0.093 0.000 1.147 198 E HN 0.752 nan 8.360 nan 0.000 0.414 199 A N 2.958 125.854 122.820 0.127 0.000 2.594 199 A HA 0.688 5.008 4.320 0.000 0.000 0.291 199 A C -0.942 176.768 177.584 0.209 0.000 1.105 199 A CA -0.713 51.419 52.037 0.159 0.000 0.694 199 A CB 2.177 21.327 19.000 0.251 0.000 1.291 199 A HN 0.473 nan 8.150 nan 0.000 0.410 200 T N 1.633 116.298 114.554 0.185 0.000 2.779 200 T HA 0.452 4.802 4.350 0.000 0.000 0.280 200 T C -0.776 174.062 174.700 0.230 0.000 0.987 200 T CA -0.104 62.111 62.100 0.191 0.000 0.966 200 T CB 0.250 69.186 68.868 0.113 0.000 0.933 200 T HN 0.515 nan 8.240 nan 0.000 0.442 201 H N 4.695 123.814 119.070 0.082 0.000 2.640 201 H HA 0.160 4.716 4.556 0.000 0.000 0.297 201 H C 0.969 176.330 175.328 0.055 0.000 1.073 201 H CA -0.794 55.307 56.048 0.089 0.000 1.305 201 H CB 1.106 30.861 29.762 -0.011 0.000 1.404 201 H HN 0.439 nan 8.280 nan 0.000 0.459 202 M N 1.995 121.678 119.600 0.139 0.000 2.267 202 M HA -0.150 4.330 4.480 0.000 0.000 0.263 202 M C 2.400 178.724 176.300 0.041 0.000 1.063 202 M CA 0.917 56.262 55.300 0.075 0.000 1.090 202 M CB -1.001 31.629 32.600 0.051 0.000 1.392 202 M HN 0.643 nan 8.290 nan 0.000 0.422 203 C N -1.830 117.491 119.300 0.035 0.000 2.491 203 C HA 0.085 4.545 4.460 0.000 0.000 0.277 203 C C 2.256 177.185 174.990 -0.102 0.000 1.455 203 C CA 0.003 58.960 59.018 -0.101 0.000 1.758 203 C CB -1.418 26.175 27.740 -0.246 0.000 1.745 203 C HN 0.515 nan 8.230 nan 0.000 0.558 204 M N -0.228 119.367 119.600 -0.009 0.000 2.379 204 M HA 0.136 4.616 4.480 0.000 0.000 0.265 204 M C 1.707 178.006 176.300 -0.002 0.000 1.095 204 M CA 0.437 55.728 55.300 -0.015 0.000 1.075 204 M CB 0.632 33.227 32.600 -0.008 0.000 1.443 204 M HN 0.302 nan 8.290 nan 0.000 0.519 205 V N -0.156 119.767 119.914 0.015 0.000 2.581 205 V HA 0.011 4.131 4.120 0.000 0.000 0.240 205 V C 1.887 177.984 176.094 0.007 0.000 1.054 205 V CA 1.063 63.373 62.300 0.016 0.000 1.076 205 V CB -0.064 31.777 31.823 0.032 0.000 0.748 205 V HN 0.408 nan 8.190 nan 0.000 0.474 206 M N 0.265 119.868 119.600 0.004 0.000 2.595 206 M HA 0.140 4.620 4.480 0.000 0.000 0.248 206 M C 0.756 177.051 176.300 -0.009 0.000 1.119 206 M CA 0.855 56.156 55.300 0.001 0.000 1.079 206 M CB 0.063 32.666 32.600 0.005 0.000 1.472 206 M HN 0.458 nan 8.290 nan 0.000 0.501 207 R N -2.452 118.034 120.500 -0.023 0.000 2.907 207 R HA 0.701 5.042 4.340 0.000 0.000 0.266 207 R C 0.379 176.656 176.300 -0.038 0.000 1.031 207 R CA -0.619 55.463 56.100 -0.030 0.000 0.904 207 R CB -0.195 30.080 30.300 -0.042 0.000 1.358 207 R HN 0.010 nan 8.270 nan 0.000 0.438 208 G N 0.024 108.804 108.800 -0.033 0.000 2.629 208 G HA2 -0.395 3.565 3.960 0.000 0.000 0.313 208 G HA3 -0.395 3.565 3.960 0.000 0.000 0.313 208 G C 1.011 175.902 174.900 -0.014 0.000 1.217 208 G CA 1.743 46.829 45.100 -0.024 0.000 0.994 208 G HN 1.433 nan 8.290 nan 0.000 0.549 209 V N -1.456 118.449 119.914 -0.015 0.000 2.913 209 V HA 0.125 4.245 4.120 0.000 0.000 0.260 209 V C 1.271 177.360 176.094 -0.009 0.000 1.098 209 V CA 2.457 64.751 62.300 -0.010 0.000 1.121 209 V CB -1.070 30.745 31.823 -0.013 0.000 0.714 209 V HN 1.052 nan 8.190 nan 0.000 0.487 210 Q N 0.345 120.138 119.800 -0.011 0.000 2.437 210 Q HA -0.185 4.156 4.340 0.000 0.000 0.354 210 Q C -0.558 175.441 176.000 -0.002 0.000 1.402 210 Q CA 0.647 56.446 55.803 -0.006 0.000 1.020 210 Q CB -0.907 27.829 28.738 -0.003 0.000 1.220 210 Q HN 0.665 nan 8.270 nan 0.000 0.368 211 K N 1.610 122.009 120.400 -0.002 0.000 2.354 211 K HA 0.365 4.685 4.320 0.000 0.000 0.257 211 K C 0.171 176.776 176.600 0.008 0.000 1.062 211 K CA -0.329 55.958 56.287 0.001 0.000 0.971 211 K CB 0.635 33.132 32.500 -0.004 0.000 1.305 211 K HN 0.248 nan 8.250 nan 0.000 0.449 212 M N 1.452 121.058 119.600 0.010 0.000 2.157 212 M HA 0.055 4.535 4.480 0.000 0.000 0.304 212 M C 1.116 177.425 176.300 0.016 0.000 1.171 212 M CA 0.490 55.799 55.300 0.015 0.000 1.157 212 M CB 0.168 32.775 32.600 0.013 0.000 1.403 212 M HN 0.579 nan 8.290 nan 0.000 0.473 213 N N -2.145 116.567 118.700 0.020 0.000 2.885 213 N HA -0.186 4.554 4.740 0.000 0.000 0.215 213 N C 0.178 175.701 175.510 0.022 0.000 0.893 213 N CA 1.294 54.356 53.050 0.020 0.000 1.147 213 N CB -1.315 37.180 38.487 0.014 0.000 0.967 213 N HN 0.725 nan 8.380 nan 0.000 0.601 214 S N 1.589 117.301 115.700 0.020 0.000 2.549 214 S HA 0.288 4.758 4.470 0.000 0.000 0.286 214 S C 0.040 174.659 174.600 0.031 0.000 1.314 214 S CA 0.321 58.531 58.200 0.016 0.000 1.062 214 S CB 0.501 63.703 63.200 0.004 0.000 0.865 214 S HN 0.165 nan 8.310 nan 0.000 0.498 215 K N 2.622 123.038 120.400 0.027 0.000 2.469 215 K HA 0.390 4.710 4.320 0.000 0.000 0.254 215 K C -1.142 175.475 176.600 0.029 0.000 0.939 215 K CA -0.792 55.525 56.287 0.050 0.000 0.812 215 K CB 2.144 34.677 32.500 0.055 0.000 1.301 215 K HN 0.484 nan 8.250 nan 0.000 0.433 216 T N 1.563 116.148 114.554 0.052 0.000 2.771 216 T HA 0.381 4.731 4.350 0.000 0.000 0.281 216 T C -0.618 174.115 174.700 0.055 0.000 0.982 216 T CA -0.592 61.512 62.100 0.006 0.000 0.978 216 T CB 1.112 69.927 68.868 -0.089 0.000 0.930 216 T HN 0.156 nan 8.240 nan 0.000 0.447 217 V N 4.022 123.956 119.914 0.034 0.000 2.540 217 V HA 0.677 4.797 4.120 0.000 0.000 0.302 217 V C 0.226 176.346 176.094 0.044 0.000 1.035 217 V CA -0.950 61.382 62.300 0.053 0.000 0.873 217 V CB 1.886 33.740 31.823 0.052 0.000 0.992 217 V HN 1.075 nan 8.190 nan 0.000 0.428 218 T N 0.525 115.113 114.554 0.058 0.000 2.841 218 T HA 0.703 5.053 4.350 0.000 0.000 0.283 218 T C -0.480 174.262 174.700 0.069 0.000 1.000 218 T CA -0.724 61.405 62.100 0.048 0.000 0.977 218 T CB 1.734 70.624 68.868 0.037 0.000 0.979 218 T HN 0.571 nan 8.240 nan 0.000 0.446 219 S N 1.502 117.243 115.700 0.067 0.000 2.647 219 S HA 0.624 5.094 4.470 0.000 0.000 0.300 219 S C -0.841 173.804 174.600 0.074 0.000 1.129 219 S CA -0.506 57.752 58.200 0.097 0.000 1.029 219 S CB 1.164 64.433 63.200 0.114 0.000 1.007 219 S HN 0.824 nan 8.310 nan 0.000 0.484 220 T N 6.394 120.988 114.554 0.067 0.000 2.791 220 T HA 0.475 4.825 4.350 0.000 0.000 0.288 220 T C -0.710 173.995 174.700 0.010 0.000 0.999 220 T CA -0.551 61.563 62.100 0.023 0.000 0.952 220 T CB 0.732 69.590 68.868 -0.017 0.000 0.938 220 T HN 0.521 nan 8.240 nan 0.000 0.444 221 M N 5.068 124.684 119.600 0.028 0.000 2.125 221 M HA 0.498 4.978 4.480 0.000 0.000 0.321 221 M C -0.929 175.382 176.300 0.019 0.000 0.983 221 M CA -0.438 54.890 55.300 0.046 0.000 0.934 221 M CB 1.134 33.811 32.600 0.128 0.000 1.542 221 M HN 0.396 nan 8.290 nan 0.000 0.424 222 L N 1.227 122.430 121.223 -0.033 0.000 2.341 222 L HA 0.908 5.248 4.340 0.000 0.000 0.267 222 L C 1.065 177.953 176.870 0.031 0.000 1.009 222 L CA -0.608 54.217 54.840 -0.024 0.000 0.819 222 L CB 1.868 43.878 42.059 -0.082 0.000 1.323 222 L HN 0.919 nan 8.230 nan 0.000 0.425 223 G N 0.992 109.815 108.800 0.039 0.000 2.574 223 G HA2 -0.318 3.643 3.960 0.000 0.000 0.286 223 G HA3 -0.318 3.643 3.960 0.000 0.000 0.286 223 G C 0.871 175.836 174.900 0.108 0.000 1.212 223 G CA 0.655 45.794 45.100 0.066 0.000 0.979 223 G HN 0.937 nan 8.290 nan 0.000 0.557 224 V N -2.437 117.561 119.914 0.141 0.000 2.720 224 V HA 0.067 4.187 4.120 0.000 0.000 0.256 224 V C 2.495 178.653 176.094 0.108 0.000 1.082 224 V CA 2.813 65.176 62.300 0.104 0.000 1.101 224 V CB -0.866 31.003 31.823 0.076 0.000 0.693 224 V HN 0.606 nan 8.190 nan 0.000 0.479 225 F N 0.865 120.790 119.950 -0.042 0.000 2.293 225 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 225 F C 2.695 178.483 175.800 -0.019 0.000 1.086 225 F CA 1.965 59.934 58.000 -0.052 0.000 1.375 225 F CB -0.347 38.578 39.000 -0.125 0.000 1.045 225 F HN 0.105 nan 8.300 nan 0.000 0.516 226 R N -0.051 120.545 120.500 0.160 0.000 2.105 226 R HA -0.034 4.306 4.340 0.000 0.000 0.214 226 R C 2.096 178.428 176.300 0.053 0.000 1.091 226 R CA 0.726 56.882 56.100 0.092 0.000 1.007 226 R CB 0.068 30.409 30.300 0.069 0.000 0.912 226 R HN 0.033 nan 8.270 nan 0.000 0.450 227 E N 0.883 121.110 120.200 0.045 0.000 2.028 227 E HA -0.113 4.237 4.350 0.000 0.000 0.190 227 E C 0.021 176.626 176.600 0.008 0.000 0.984 227 E CA 0.762 57.176 56.400 0.024 0.000 0.800 227 E CB -0.318 29.396 29.700 0.023 0.000 0.758 227 E HN 0.232 nan 8.360 nan 0.000 0.448 228 D N 1.518 121.914 120.400 -0.006 0.000 2.339 228 D HA 0.033 4.673 4.640 0.000 0.000 0.241 228 D C -1.515 174.762 176.300 -0.040 0.000 1.183 228 D CA -2.064 51.919 54.000 -0.029 0.000 0.859 228 D CB 1.468 42.237 40.800 -0.050 0.000 1.067 228 D HN -0.126 nan 8.370 nan 0.000 0.484 229 P HA -0.147 nan 4.420 nan 0.000 0.220 229 P C 0.892 178.169 177.300 -0.039 0.000 1.148 229 P CA 0.937 64.023 63.100 -0.022 0.000 0.803 229 P CB 0.604 32.296 31.700 -0.013 0.000 0.782 230 K N -0.473 119.897 120.400 -0.050 0.000 2.057 230 K HA -0.044 4.276 4.320 0.000 0.000 0.206 230 K C 2.274 178.817 176.600 -0.095 0.000 1.050 230 K CA 1.687 57.939 56.287 -0.059 0.000 0.935 230 K CB -0.794 31.674 32.500 -0.054 0.000 0.715 230 K HN 0.124 nan 8.250 nan 0.000 0.439 231 T N 1.044 115.512 114.554 -0.143 0.000 2.674 231 T HA -0.157 4.193 4.350 0.000 0.000 0.265 231 T C 1.897 176.417 174.700 -0.299 0.000 1.039 231 T CA 1.174 63.107 62.100 -0.278 0.000 1.150 231 T CB -0.146 68.501 68.868 -0.369 0.000 0.864 231 T HN 0.241 nan 8.240 nan 0.000 0.427 232 R N 0.766 121.159 120.500 -0.179 0.000 2.081 232 R HA -0.083 4.257 4.340 0.000 0.000 0.235 232 R C 2.512 178.837 176.300 0.041 0.000 1.131 232 R CA 1.360 57.441 56.100 -0.032 0.000 0.960 232 R CB -0.152 30.173 30.300 0.041 0.000 0.856 232 R HN 0.444 nan 8.270 nan 0.000 0.436 233 E N 0.404 120.600 120.200 -0.006 0.000 2.110 233 E HA -0.246 4.104 4.350 0.000 0.000 0.193 233 E C 1.745 178.338 176.600 -0.011 0.000 0.988 233 E CA 1.324 57.721 56.400 -0.005 0.000 0.804 233 E CB 0.047 29.736 29.700 -0.019 0.000 0.745 233 E HN 0.427 nan 8.360 nan 0.000 0.458 234 E N -0.332 119.852 120.200 -0.027 0.000 2.051 234 E HA -0.202 4.149 4.350 0.000 0.000 0.192 234 E C 2.031 178.649 176.600 0.030 0.000 0.991 234 E CA 1.029 57.415 56.400 -0.023 0.000 0.799 234 E CB -0.306 29.361 29.700 -0.055 0.000 0.748 234 E HN 0.224 nan 8.360 nan 0.000 0.449 235 F N 1.142 121.030 119.950 -0.104 0.000 2.102 235 F HA -0.190 4.337 4.527 0.000 0.000 0.298 235 F C 1.889 177.694 175.800 0.007 0.000 1.105 235 F CA 1.020 59.016 58.000 -0.007 0.000 1.239 235 F CB -0.410 38.648 39.000 0.097 0.000 0.991 235 F HN 0.088 nan 8.300 nan 0.000 0.474 236 L N 0.344 121.506 121.223 -0.102 0.000 2.187 236 L HA -0.176 4.164 4.340 0.000 0.000 0.213 236 L C 2.368 179.115 176.870 -0.206 0.000 1.100 236 L CA 2.040 56.748 54.840 -0.220 0.000 0.765 236 L CB -1.683 40.349 42.059 -0.046 0.000 0.904 236 L HN 0.241 nan 8.230 nan 0.000 0.437 237 T N -1.406 113.068 114.554 -0.132 0.000 2.852 237 T HA -0.034 4.316 4.350 0.000 0.000 0.256 237 T C 1.742 176.362 174.700 -0.134 0.000 1.038 237 T CA 0.335 62.368 62.100 -0.111 0.000 1.141 237 T CB -0.093 68.735 68.868 -0.067 0.000 0.869 237 T HN 0.024 nan 8.240 nan 0.000 0.439 238 L N 1.842 122.992 121.223 -0.123 0.000 2.353 238 L HA 0.105 4.445 4.340 0.000 0.000 0.220 238 L C 2.045 178.812 176.870 -0.171 0.000 1.133 238 L CA 1.149 55.925 54.840 -0.106 0.000 0.798 238 L CB -0.872 41.164 42.059 -0.037 0.000 0.922 238 L HN 0.472 nan 8.230 nan 0.000 0.445 239 I N -4.451 115.929 120.570 -0.317 0.000 3.793 239 I HA 0.098 4.268 4.170 0.000 0.000 0.315 239 I C 1.349 177.226 176.117 -0.400 0.000 1.275 239 I CA -0.189 60.855 61.300 -0.427 0.000 1.214 239 I CB -0.121 37.440 38.000 -0.732 0.000 1.018 239 I HN -0.073 nan 8.210 nan 0.000 0.439 240 R N 2.218 122.556 120.500 -0.270 0.000 2.707 240 R HA 0.234 4.574 4.340 0.000 0.000 0.270 240 R C 0.960 177.180 176.300 -0.133 0.000 1.083 240 R CA 0.696 56.679 56.100 -0.195 0.000 1.182 240 R CB 0.687 30.904 30.300 -0.139 0.000 1.084 240 R HN 0.596 nan 8.270 nan 0.000 0.528 241 S N 0.000 115.644 115.700 -0.094 0.000 2.498 241 S HA 0.000 4.470 4.470 0.000 0.000 0.327 241 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 241 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517