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_A 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 0.000 176.305 176.300 0.008 0.000 0.893 48 R CA 0.000 56.103 56.100 0.005 0.000 0.921 48 R CB 0.000 30.301 30.300 0.001 0.000 0.687 49 P HA 0.379 nan 4.420 nan 0.000 0.272 49 P C -0.508 176.805 177.300 0.022 0.000 1.240 49 P CA -0.658 62.456 63.100 0.024 0.000 0.791 49 P CB 0.720 32.430 31.700 0.016 0.000 0.978 50 R N 0.366 120.891 120.500 0.040 0.000 2.738 50 R HA 0.329 4.671 4.340 0.004 0.000 0.268 50 R C 0.316 176.632 176.300 0.027 0.000 1.062 50 R CA 0.037 56.157 56.100 0.034 0.000 1.158 50 R CB 0.330 30.669 30.300 0.065 0.000 1.046 50 R HN 0.787 nan 8.270 nan 0.000 0.493 51 S N 0.411 116.124 115.700 0.022 0.000 2.667 51 S HA 0.247 4.719 4.470 0.004 0.000 0.292 51 S C 0.304 174.919 174.600 0.025 0.000 1.126 51 S CA -1.001 57.211 58.200 0.020 0.000 0.881 51 S CB 1.769 64.978 63.200 0.014 0.000 1.132 51 S HN 0.609 nan 8.310 nan 0.000 0.492 52 E N 1.129 121.344 120.200 0.024 0.000 2.204 52 E HA -0.127 4.226 4.350 0.004 0.000 0.195 52 E C 1.564 178.183 176.600 0.031 0.000 0.990 52 E CA 1.356 57.774 56.400 0.030 0.000 0.821 52 E CB -0.228 29.488 29.700 0.027 0.000 0.750 52 E HN 0.783 nan 8.360 nan 0.000 0.477 53 E N 0.546 120.760 120.200 0.025 0.000 2.072 53 E HA -0.138 4.214 4.350 0.004 0.000 0.190 53 E C 1.651 178.267 176.600 0.026 0.000 0.982 53 E CA 0.736 57.150 56.400 0.024 0.000 0.803 53 E CB -0.003 29.708 29.700 0.018 0.000 0.755 53 E HN 0.224 nan 8.360 nan 0.000 0.453 54 D N 0.919 121.332 120.400 0.022 0.000 2.149 54 D HA -0.126 4.517 4.640 0.004 0.000 0.198 54 D C 1.627 177.944 176.300 0.028 0.000 0.990 54 D CA 0.802 54.814 54.000 0.020 0.000 0.839 54 D CB -0.200 40.608 40.800 0.014 0.000 0.948 54 D HN 0.115 nan 8.370 nan 0.000 0.460 55 N N 1.054 119.777 118.700 0.038 0.000 2.188 55 N HA -0.106 4.636 4.740 0.004 0.000 0.184 55 N C 1.709 177.255 175.510 0.061 0.000 1.018 55 N CA 0.619 53.699 53.050 0.050 0.000 0.858 55 N CB -0.195 38.326 38.487 0.057 0.000 0.989 55 N HN 0.430 nan 8.380 nan 0.000 0.426 56 E N 0.806 121.042 120.200 0.059 0.000 2.047 56 E HA -0.056 4.297 4.350 0.004 0.000 0.191 56 E C 2.079 178.722 176.600 0.072 0.000 0.987 56 E CA 0.617 57.061 56.400 0.074 0.000 0.799 56 E CB -0.119 29.616 29.700 0.058 0.000 0.752 56 E HN 0.267 nan 8.360 nan 0.000 0.449 57 L N 1.211 122.463 121.223 0.049 0.000 2.042 57 L HA -0.188 4.154 4.340 0.004 0.000 0.210 57 L C 2.001 178.890 176.870 0.032 0.000 1.076 57 L CA 0.892 55.755 54.840 0.039 0.000 0.749 57 L CB -0.463 41.611 42.059 0.024 0.000 0.893 57 L HN 0.162 nan 8.230 nan 0.000 0.432 58 N N -0.172 118.542 118.700 0.024 0.000 2.422 58 N HA -0.060 4.682 4.740 0.004 0.000 0.181 58 N C 1.801 177.307 175.510 -0.007 0.000 1.080 58 N CA 0.381 53.433 53.050 0.003 0.000 0.893 58 N CB 0.212 38.698 38.487 -0.002 0.000 0.973 58 N HN 0.163 nan 8.380 nan 0.000 0.456 59 L N 2.372 123.613 121.223 0.030 0.000 2.013 59 L HA -0.068 4.274 4.340 0.004 0.000 0.212 59 L C -0.877 175.908 176.870 -0.143 0.000 1.073 59 L CA 2.118 56.969 54.840 0.018 0.000 0.753 59 L CB -1.327 40.838 42.059 0.178 0.000 0.890 59 L HN 0.012 nan 8.230 nan 0.000 0.432 60 P HA -0.110 nan 4.420 nan 0.000 0.215 60 P C 1.036 178.217 177.300 -0.198 0.000 1.157 60 P CA 1.673 64.689 63.100 -0.140 0.000 0.868 60 P CB -0.113 31.630 31.700 0.072 0.000 0.788 61 N N -0.979 117.650 118.700 -0.117 0.000 2.120 61 N HA -0.113 4.629 4.740 0.004 0.000 0.188 61 N C 1.656 177.061 175.510 -0.175 0.000 1.024 61 N CA 0.981 53.959 53.050 -0.120 0.000 0.852 61 N CB -1.011 37.427 38.487 -0.081 0.000 1.003 61 N HN 0.086 nan 8.380 nan 0.000 0.424 62 L N 0.361 121.476 121.223 -0.180 0.000 1.976 62 L HA -0.172 4.171 4.340 0.004 0.000 0.209 62 L C 2.437 179.171 176.870 -0.227 0.000 1.071 62 L CA 1.359 56.078 54.840 -0.201 0.000 0.746 62 L CB -0.686 41.322 42.059 -0.085 0.000 0.890 62 L HN 0.200 nan 8.230 nan 0.000 0.432 63 A N -0.048 122.562 122.820 -0.350 0.000 1.917 63 A HA -0.284 4.038 4.320 0.004 0.000 0.219 63 A C 2.484 179.877 177.584 -0.318 0.000 1.182 63 A CA 2.155 53.875 52.037 -0.529 0.000 0.633 63 A CB -0.868 17.259 19.000 -1.454 0.000 0.819 63 A HN 0.472 nan 8.150 nan 0.000 0.448 64 A N -0.444 122.213 122.820 -0.271 0.000 1.902 64 A HA 0.178 4.501 4.320 0.004 0.000 0.217 64 A C 2.500 180.007 177.584 -0.128 0.000 1.181 64 A CA 2.088 54.033 52.037 -0.152 0.000 0.623 64 A CB -0.956 17.975 19.000 -0.115 0.000 0.818 64 A HN 1.107 nan 8.150 nan 0.000 0.443 65 A N -1.591 121.116 122.820 -0.187 0.000 1.930 65 A HA -0.058 4.264 4.320 0.004 0.000 0.217 65 A C 2.096 179.554 177.584 -0.209 0.000 1.175 65 A CA 1.385 53.288 52.037 -0.223 0.000 0.627 65 A CB -0.759 18.042 19.000 -0.332 0.000 0.815 65 A HN 0.626 nan 8.150 nan 0.000 0.443 66 Y N -0.609 119.634 120.300 -0.095 0.000 2.242 66 Y HA -0.147 4.405 4.550 0.004 0.000 0.291 66 Y C 3.174 179.039 175.900 -0.059 0.000 1.137 66 Y CA 1.172 59.229 58.100 -0.072 0.000 1.181 66 Y CB -0.044 38.360 38.460 -0.093 0.000 0.989 66 Y HN 0.392 nan 8.280 nan 0.000 0.527 67 S N -0.803 114.937 115.700 0.066 0.000 2.368 67 S HA -0.242 4.231 4.470 0.004 0.000 0.225 67 S C 2.368 176.985 174.600 0.028 0.000 1.030 67 S CA 1.486 59.708 58.200 0.037 0.000 0.999 67 S CB -0.621 62.582 63.200 0.005 0.000 0.844 67 S HN 0.466 nan 8.310 nan 0.000 0.459 68 S N 0.683 116.385 115.700 0.002 0.000 2.368 68 S HA -0.047 4.425 4.470 0.004 0.000 0.225 68 S C 1.800 176.409 174.600 0.015 0.000 1.030 68 S CA 1.429 59.628 58.200 -0.002 0.000 0.999 68 S CB -0.586 62.597 63.200 -0.029 0.000 0.844 68 S HN 0.614 nan 8.310 nan 0.000 0.459 69 I N 1.208 121.796 120.570 0.030 0.000 2.226 69 I HA -0.175 3.997 4.170 0.004 0.000 0.245 69 I C 2.291 178.445 176.117 0.061 0.000 1.100 69 I CA 1.034 62.367 61.300 0.054 0.000 1.374 69 I CB -0.393 37.671 38.000 0.106 0.000 1.057 69 I HN 0.319 nan 8.210 nan 0.000 0.413 70 L N 0.210 121.474 121.223 0.068 0.000 2.012 70 L HA -0.240 4.102 4.340 0.004 0.000 0.210 70 L C 2.821 179.714 176.870 0.038 0.000 1.073 70 L CA 1.602 56.474 54.840 0.053 0.000 0.748 70 L CB -0.614 41.476 42.059 0.051 0.000 0.891 70 L HN 0.193 nan 8.230 nan 0.000 0.431 71 R N -0.517 120.002 120.500 0.032 0.000 2.075 71 R HA -0.095 4.248 4.340 0.004 0.000 0.232 71 R C 2.319 178.633 176.300 0.022 0.000 1.126 71 R CA 1.553 57.667 56.100 0.024 0.000 0.963 71 R CB -0.330 29.981 30.300 0.020 0.000 0.858 71 R HN 0.288 nan 8.270 nan 0.000 0.435 72 S N 0.979 116.693 115.700 0.023 0.000 2.507 72 S HA 0.003 4.476 4.470 0.004 0.000 0.235 72 S C 1.710 176.324 174.600 0.024 0.000 0.988 72 S CA 0.691 58.903 58.200 0.020 0.000 0.944 72 S CB 0.016 63.226 63.200 0.018 0.000 0.762 72 S HN 0.247 nan 8.310 nan 0.000 0.526 73 L N -0.035 121.205 121.223 0.029 0.000 2.477 73 L HA 0.263 4.605 4.340 0.004 0.000 0.220 73 L C 1.762 178.647 176.870 0.025 0.000 1.106 73 L CA 0.552 55.410 54.840 0.030 0.000 0.851 73 L CB -0.018 42.063 42.059 0.037 0.000 0.994 73 L HN 0.497 nan 8.230 nan 0.000 0.462 74 G N -0.702 108.112 108.800 0.023 0.000 2.192 74 G HA2 -0.159 3.804 3.960 0.004 0.000 0.193 74 G HA3 -0.159 3.804 3.960 0.004 0.000 0.193 74 G C 0.141 175.053 174.900 0.019 0.000 0.999 74 G CA -0.487 44.625 45.100 0.019 0.000 0.659 74 G HN 0.154 nan 8.290 nan 0.000 0.503 75 E N 0.442 120.655 120.200 0.022 0.000 2.312 75 E HA 0.474 4.826 4.350 0.004 0.000 0.259 75 E C -0.763 175.850 176.600 0.022 0.000 1.122 75 E CA -0.405 56.009 56.400 0.022 0.000 0.922 75 E CB 1.291 31.006 29.700 0.024 0.000 1.109 75 E HN 0.224 nan 8.360 nan 0.000 0.442 76 D N 0.833 121.246 120.400 0.021 0.000 2.427 76 D HA 0.244 4.886 4.640 0.004 0.000 0.226 76 D C -2.127 174.189 176.300 0.026 0.000 1.076 76 D CA -2.184 51.830 54.000 0.022 0.000 0.849 76 D CB 1.376 42.188 40.800 0.019 0.000 1.052 76 D HN -0.099 nan 8.370 nan 0.000 0.515 77 P HA -0.090 nan 4.420 nan 0.000 0.231 77 P C 0.849 178.173 177.300 0.040 0.000 1.158 77 P CA 0.734 63.857 63.100 0.038 0.000 0.763 77 P CB 0.324 32.049 31.700 0.042 0.000 0.805 78 Q N -1.370 118.450 119.800 0.033 0.000 2.302 78 Q HA 0.031 4.374 4.340 0.004 0.000 0.202 78 Q C 1.077 177.092 176.000 0.026 0.000 0.936 78 Q CA 0.288 56.110 55.803 0.031 0.000 0.886 78 Q CB -0.370 28.384 28.738 0.026 0.000 0.986 78 Q HN 0.287 nan 8.270 nan 0.000 0.487 79 R N 2.003 122.516 120.500 0.023 0.000 2.566 79 R HA -0.147 4.196 4.340 0.004 0.000 0.273 79 R C 1.122 177.432 176.300 0.018 0.000 0.981 79 R CA 0.302 56.413 56.100 0.018 0.000 1.091 79 R CB 0.615 30.925 30.300 0.017 0.000 0.924 79 R HN 0.088 nan 8.270 nan 0.000 0.411 80 Q N 3.467 123.275 119.800 0.014 0.000 1.991 80 Q HA -0.184 4.158 4.340 0.004 0.000 0.213 80 Q C 1.498 177.506 176.000 0.012 0.000 1.022 80 Q CA 2.758 58.568 55.803 0.012 0.000 0.877 80 Q CB -0.866 27.876 28.738 0.007 0.000 0.970 80 Q HN 0.904 nan 8.270 nan 0.000 0.414 81 G N -1.125 107.681 108.800 0.010 0.000 3.061 81 G HA2 0.088 4.051 3.960 0.004 0.000 0.208 81 G HA3 0.088 4.051 3.960 0.004 0.000 0.208 81 G C 0.629 175.537 174.900 0.013 0.000 1.175 81 G CA 0.207 45.313 45.100 0.009 0.000 0.812 81 G HN 0.319 nan 8.290 nan 0.000 0.523 82 L N -0.435 120.800 121.223 0.020 0.000 2.966 82 L HA 0.473 4.815 4.340 0.004 0.000 0.262 82 L C 2.197 179.094 176.870 0.044 0.000 1.165 82 L CA 0.252 55.108 54.840 0.027 0.000 0.978 82 L CB 0.016 42.090 42.059 0.025 0.000 1.337 82 L HN 0.100 nan 8.230 nan 0.000 0.563 83 L N -0.320 120.931 121.223 0.046 0.000 1.956 83 L HA -0.263 4.079 4.340 0.004 0.000 0.216 83 L C 1.796 178.732 176.870 0.110 0.000 1.073 83 L CA 1.644 56.524 54.840 0.067 0.000 0.762 83 L CB -0.344 41.743 42.059 0.047 0.000 0.889 83 L HN 0.183 nan 8.230 nan 0.000 0.433 84 K N -0.885 119.572 120.400 0.094 0.000 2.525 84 K HA -0.015 4.307 4.320 0.004 0.000 0.192 84 K C 1.768 178.461 176.600 0.155 0.000 1.029 84 K CA 0.399 56.773 56.287 0.144 0.000 1.029 84 K CB 0.021 32.563 32.500 0.070 0.000 0.814 84 K HN 0.327 nan 8.250 nan 0.000 0.503 85 T N 1.583 116.191 114.554 0.090 0.000 2.684 85 T HA -0.104 4.248 4.350 0.004 0.000 0.267 85 T C -1.045 173.660 174.700 0.007 0.000 1.036 85 T CA 1.129 63.247 62.100 0.029 0.000 1.148 85 T CB -0.834 68.036 68.868 0.004 0.000 0.863 85 T HN 0.135 nan 8.240 nan 0.000 0.436 86 P HA -0.111 nan 4.420 nan 0.000 0.217 86 P C 0.559 177.745 177.300 -0.190 0.000 1.148 86 P CA 1.159 64.222 63.100 -0.062 0.000 0.834 86 P CB -0.153 31.492 31.700 -0.092 0.000 0.783 87 W N -0.887 120.419 121.300 0.011 0.000 2.481 87 W HA 0.123 4.785 4.660 0.004 0.000 0.293 87 W C 2.582 179.075 176.519 -0.043 0.000 1.201 87 W CA 0.488 57.834 57.345 0.003 0.000 1.328 87 W CB -0.770 28.688 29.460 -0.004 0.000 1.112 87 W HN -0.204 nan 8.180 nan 0.000 0.546 88 R N 0.267 120.843 120.500 0.127 0.000 2.096 88 R HA -0.102 4.240 4.340 0.004 0.000 0.235 88 R C 2.300 178.528 176.300 -0.120 0.000 1.127 88 R CA 1.545 57.646 56.100 0.001 0.000 0.968 88 R CB -0.799 29.491 30.300 -0.017 0.000 0.861 88 R HN 0.153 nan 8.270 nan 0.000 0.440 89 A N 1.158 123.847 122.820 -0.219 0.000 1.873 89 A HA -0.077 4.245 4.320 0.004 0.000 0.215 89 A C 2.357 179.709 177.584 -0.388 0.000 1.186 89 A CA 1.563 53.312 52.037 -0.481 0.000 0.616 89 A CB -0.626 17.809 19.000 -0.941 0.000 0.823 89 A HN 0.384 nan 8.150 nan 0.000 0.442 90 A N -0.816 121.922 122.820 -0.136 0.000 1.858 90 A HA -0.110 4.212 4.320 0.004 0.000 0.216 90 A C 2.315 179.913 177.584 0.024 0.000 1.190 90 A CA 2.395 54.499 52.037 0.111 0.000 0.617 90 A CB -1.457 17.570 19.000 0.045 0.000 0.827 90 A HN 0.423 nan 8.150 nan 0.000 0.443 91 T N 0.415 114.970 114.554 0.001 0.000 2.720 91 T HA -0.077 4.275 4.350 0.004 0.000 0.268 91 T C 2.153 176.785 174.700 -0.113 0.000 1.037 91 T CA 1.723 63.819 62.100 -0.006 0.000 1.144 91 T CB -0.462 68.415 68.868 0.015 0.000 0.864 91 T HN 0.613 nan 8.240 nan 0.000 0.444 92 A N 1.175 123.844 122.820 -0.252 0.000 1.898 92 A HA -0.013 4.309 4.320 0.004 0.000 0.216 92 A C 2.214 179.295 177.584 -0.839 0.000 1.181 92 A CA 1.699 53.384 52.037 -0.587 0.000 0.620 92 A CB -0.613 18.053 19.000 -0.557 0.000 0.819 92 A HN 0.411 nan 8.150 nan 0.000 0.442 93 M N -0.047 119.340 119.600 -0.354 0.000 2.296 93 M HA -0.110 4.373 4.480 0.004 0.000 0.265 93 M C 1.933 178.251 176.300 0.030 0.000 1.064 93 M CA 1.526 56.798 55.300 -0.047 0.000 1.109 93 M CB -0.579 32.153 32.600 0.221 0.000 1.396 93 M HN 0.518 nan 8.290 nan 0.000 0.430 94 Q N -1.682 118.122 119.800 0.005 0.000 2.137 94 Q HA -0.117 4.226 4.340 0.004 0.000 0.198 94 Q C 1.968 178.004 176.000 0.060 0.000 0.960 94 Q CA 1.484 57.326 55.803 0.065 0.000 0.847 94 Q CB -0.307 28.473 28.738 0.069 0.000 0.915 94 Q HN 0.591 nan 8.270 nan 0.000 0.448 95 F N 0.326 120.184 119.950 -0.154 0.000 2.186 95 F HA -0.139 4.390 4.527 0.003 0.000 0.299 95 F C 1.592 177.408 175.800 0.027 0.000 1.090 95 F CA 1.260 59.192 58.000 -0.113 0.000 1.307 95 F CB -0.081 38.791 39.000 -0.213 0.000 1.019 95 F HN -0.022 nan 8.300 nan 0.000 0.489 96 F N -0.199 119.835 119.950 0.140 0.000 2.269 96 F HA -0.163 4.366 4.527 0.004 0.000 0.301 96 F C 1.987 177.737 175.800 -0.084 0.000 1.082 96 F CA 0.920 58.940 58.000 0.034 0.000 1.360 96 F CB -0.516 38.533 39.000 0.081 0.000 1.041 96 F HN 0.040 nan 8.300 nan 0.000 0.512 97 T N -2.523 112.098 114.554 0.112 0.000 3.215 97 T HA 0.082 4.435 4.350 0.004 0.000 0.271 97 T C 1.146 175.790 174.700 -0.093 0.000 1.012 97 T CA -0.539 61.553 62.100 -0.014 0.000 0.899 97 T CB -0.307 68.693 68.868 0.219 0.000 1.089 97 T HN 0.346 nan 8.240 nan 0.000 0.552 98 K N 0.931 121.239 120.400 -0.154 0.000 2.574 98 K HA 0.099 4.421 4.320 0.004 0.000 0.193 98 K C 2.032 178.525 176.600 -0.178 0.000 1.035 98 K CA 0.896 57.087 56.287 -0.160 0.000 0.982 98 K CB -0.610 31.716 32.500 -0.290 0.000 0.795 98 K HN 0.333 nan 8.250 nan 0.000 0.491 99 G N 0.592 109.226 108.800 -0.276 0.000 2.448 99 G HA2 -0.186 3.776 3.960 0.004 0.000 0.218 99 G HA3 -0.186 3.776 3.960 0.004 0.000 0.218 99 G C 0.930 175.707 174.900 -0.205 0.000 1.135 99 G CA 0.213 45.138 45.100 -0.292 0.000 0.784 99 G HN 0.407 nan 8.290 nan 0.000 0.543 100 Y N 1.103 121.368 120.300 -0.059 0.000 2.421 100 Y HA -0.103 4.450 4.550 0.004 0.000 0.292 100 Y C 2.907 178.779 175.900 -0.046 0.000 1.136 100 Y CA 1.104 59.180 58.100 -0.040 0.000 1.255 100 Y CB 0.143 38.595 38.460 -0.013 0.000 0.991 100 Y HN 0.361 nan 8.280 nan 0.000 0.552 101 Q N 0.806 120.657 119.800 0.086 0.000 2.282 101 Q HA 0.166 4.509 4.340 0.004 0.000 0.205 101 Q C -0.634 175.361 176.000 -0.009 0.000 0.915 101 Q CA 0.254 56.079 55.803 0.036 0.000 0.949 101 Q CB 0.037 28.791 28.738 0.026 0.000 1.035 101 Q HN 0.441 nan 8.270 nan 0.000 0.484 102 E N 0.466 120.645 120.200 -0.036 0.000 2.369 102 E HA 0.439 4.791 4.350 0.004 0.000 0.270 102 E C -1.468 175.082 176.600 -0.083 0.000 0.909 102 E CA -0.720 55.639 56.400 -0.070 0.000 0.775 102 E CB 2.400 32.033 29.700 -0.112 0.000 1.270 102 E HN 0.040 nan 8.360 nan 0.000 0.445 103 T N 1.186 115.693 114.554 -0.079 0.000 2.848 103 T HA 0.213 4.565 4.350 0.004 0.000 0.285 103 T C 0.565 175.212 174.700 -0.089 0.000 0.995 103 T CA -0.529 61.526 62.100 -0.075 0.000 0.970 103 T CB 1.001 69.851 68.868 -0.029 0.000 0.976 103 T HN 0.491 nan 8.240 nan 0.000 0.441 104 I N 4.492 124.998 120.570 -0.107 0.000 2.399 104 I HA -0.128 4.044 4.170 0.004 0.000 0.254 104 I C 2.291 178.391 176.117 -0.028 0.000 1.146 104 I CA 1.815 63.070 61.300 -0.074 0.000 1.412 104 I CB -0.323 37.686 38.000 0.015 0.000 1.076 104 I HN 0.750 nan 8.210 nan 0.000 0.432 105 S N 0.679 116.369 115.700 -0.016 0.000 2.372 105 S HA -0.276 4.196 4.470 0.004 0.000 0.227 105 S C 1.686 176.279 174.600 -0.013 0.000 1.044 105 S CA 1.824 60.019 58.200 -0.007 0.000 1.050 105 S CB -0.708 62.490 63.200 -0.004 0.000 0.901 105 S HN 0.582 nan 8.310 nan 0.000 0.447 106 D N 1.129 121.516 120.400 -0.021 0.000 2.108 106 D HA -0.099 4.543 4.640 0.004 0.000 0.190 106 D C 2.194 178.482 176.300 -0.019 0.000 0.995 106 D CA 1.418 55.406 54.000 -0.020 0.000 0.834 106 D CB -0.678 40.106 40.800 -0.026 0.000 0.967 106 D HN 0.303 nan 8.370 nan 0.000 0.446 107 V N 1.377 121.274 119.914 -0.028 0.000 2.427 107 V HA -0.172 3.950 4.120 0.004 0.000 0.248 107 V C 2.467 178.550 176.094 -0.018 0.000 1.051 107 V CA 0.855 63.140 62.300 -0.025 0.000 1.048 107 V CB -0.501 31.300 31.823 -0.037 0.000 0.666 107 V HN 0.112 nan 8.190 nan 0.000 0.456 108 L N 0.542 121.756 121.223 -0.015 0.000 2.675 108 L HA 0.073 4.415 4.340 0.004 0.000 0.238 108 L C 1.328 178.193 176.870 -0.008 0.000 1.155 108 L CA 0.851 55.684 54.840 -0.012 0.000 0.881 108 L CB -0.343 41.715 42.059 -0.002 0.000 1.008 108 L HN 0.320 nan 8.230 nan 0.000 0.443 109 N N -0.559 118.138 118.700 -0.006 0.000 2.200 109 N HA 0.104 4.846 4.740 0.004 0.000 0.224 109 N C -0.378 175.134 175.510 0.005 0.000 1.179 109 N CA 0.122 53.172 53.050 0.000 0.000 0.877 109 N CB 0.500 38.987 38.487 0.001 0.000 1.072 109 N HN 0.315 nan 8.380 nan 0.000 0.519 110 D N 0.125 120.526 120.400 0.002 0.000 2.670 110 D HA 0.177 4.819 4.640 0.004 0.000 0.255 110 D C 0.284 176.591 176.300 0.012 0.000 1.286 110 D CA -0.117 53.888 54.000 0.009 0.000 0.830 110 D CB 0.600 41.404 40.800 0.006 0.000 1.065 110 D HN 0.066 nan 8.370 nan 0.000 0.486 111 A N 0.675 123.501 122.820 0.010 0.000 2.386 111 A HA 0.553 4.876 4.320 0.004 0.000 0.248 111 A C 0.171 177.777 177.584 0.037 0.000 1.082 111 A CA -0.013 52.029 52.037 0.009 0.000 0.789 111 A CB 0.559 19.559 19.000 -0.000 0.000 1.025 111 A HN 0.221 nan 8.150 nan 0.000 0.490 112 I N 0.625 121.221 120.570 0.044 0.000 2.545 112 I HA 0.277 4.449 4.170 0.004 0.000 0.292 112 I C -0.666 175.502 176.117 0.084 0.000 1.040 112 I CA -0.430 60.915 61.300 0.075 0.000 1.068 112 I CB 1.932 39.971 38.000 0.066 0.000 1.251 112 I HN 0.713 nan 8.210 nan 0.000 0.424 113 F N 5.644 125.596 119.950 0.002 0.000 2.495 113 F HA 0.356 4.885 4.527 0.003 0.000 0.365 113 F C -0.190 175.599 175.800 -0.019 0.000 1.090 113 F CA 0.574 58.571 58.000 -0.005 0.000 1.235 113 F CB 0.403 39.398 39.000 -0.009 0.000 1.119 113 F HN 0.448 nan 8.300 nan 0.000 0.562 114 D N 4.971 124.904 120.400 -0.779 0.000 2.400 114 D HA 0.064 4.706 4.640 0.004 0.000 0.197 114 D C -0.806 175.141 176.300 -0.587 0.000 1.295 114 D CA -0.291 53.394 54.000 -0.524 0.000 0.878 114 D CB 0.589 41.230 40.800 -0.265 0.000 1.659 114 D HN 0.728 nan 8.370 nan 0.000 0.546 115 E N 2.134 122.014 120.200 -0.533 0.000 2.651 115 E HA 0.194 4.547 4.350 0.004 0.000 0.208 115 E C -0.598 175.894 176.600 -0.179 0.000 0.997 115 E CA -0.345 55.861 56.400 -0.322 0.000 1.020 115 E CB 0.383 29.928 29.700 -0.259 0.000 1.052 115 E HN 0.120 nan 8.360 nan 0.000 0.465 116 D N 0.591 120.844 120.400 -0.246 0.000 2.398 116 D HA 0.067 4.709 4.640 0.004 0.000 0.210 116 D C -0.216 176.046 176.300 -0.063 0.000 1.094 116 D CA 0.186 54.079 54.000 -0.178 0.000 0.839 116 D CB 0.105 40.761 40.800 -0.240 0.000 0.963 116 D HN 0.436 nan 8.370 nan 0.000 0.506 117 H N 0.742 119.787 119.070 -0.042 0.000 2.328 117 H HA 0.163 4.721 4.556 0.004 0.000 0.230 117 H C -0.621 174.682 175.328 -0.041 0.000 1.481 117 H CA -0.611 55.416 56.048 -0.035 0.000 1.306 117 H CB 0.402 30.145 29.762 -0.031 0.000 1.531 117 H HN -0.186 nan 8.280 nan 0.000 0.533 118 D N 3.258 123.704 120.400 0.077 0.000 2.498 118 D HA 0.002 4.645 4.640 0.004 0.000 0.229 118 D C -0.140 176.167 176.300 0.012 0.000 1.188 118 D CA -0.056 53.962 54.000 0.029 0.000 1.028 118 D CB 0.037 40.846 40.800 0.016 0.000 1.087 118 D HN 0.709 nan 8.370 nan 0.000 0.510 119 E N 1.525 121.720 120.200 -0.008 0.000 2.423 119 E HA 0.241 4.593 4.350 0.004 0.000 0.280 119 E C -0.990 175.565 176.600 -0.075 0.000 1.030 119 E CA -1.101 55.276 56.400 -0.038 0.000 0.812 119 E CB 0.859 30.531 29.700 -0.047 0.000 1.313 119 E HN 0.163 nan 8.360 nan 0.000 0.456 120 M N 2.195 121.754 119.600 -0.068 0.000 2.180 120 M HA 0.296 4.778 4.480 0.004 0.000 0.358 120 M C -1.427 174.799 176.300 -0.123 0.000 1.233 120 M CA -0.579 54.678 55.300 -0.073 0.000 1.114 120 M CB 1.078 33.674 32.600 -0.006 0.000 1.594 120 M HN 0.455 nan 8.290 nan 0.000 0.467 121 V N 7.131 126.879 119.914 -0.277 0.000 2.417 121 V HA 0.541 4.664 4.120 0.004 0.000 0.291 121 V C -0.295 175.740 176.094 -0.099 0.000 1.024 121 V CA -0.529 61.602 62.300 -0.283 0.000 0.861 121 V CB 1.533 32.995 31.823 -0.602 0.000 0.985 121 V HN 0.780 nan 8.190 nan 0.000 0.436 122 I N 4.463 125.059 120.570 0.043 0.000 2.582 122 I HA 0.546 4.718 4.170 0.004 0.000 0.292 122 I C -1.004 175.196 176.117 0.139 0.000 1.066 122 I CA -0.898 60.503 61.300 0.167 0.000 1.053 122 I CB 2.617 40.750 38.000 0.222 0.000 1.241 122 I HN 0.254 nan 8.210 nan 0.000 0.421 123 V N 6.034 126.053 119.914 0.175 0.000 2.357 123 V HA 0.309 4.432 4.120 0.004 0.000 0.281 123 V C -0.179 176.015 176.094 0.166 0.000 1.015 123 V CA -0.693 61.688 62.300 0.135 0.000 0.827 123 V CB 1.359 33.252 31.823 0.117 0.000 1.018 123 V HN 0.750 nan 8.190 nan 0.000 0.432 124 K N 1.945 122.443 120.400 0.164 0.000 2.168 124 K HA 0.672 4.995 4.320 0.004 0.000 0.239 124 K C -0.365 176.361 176.600 0.211 0.000 0.999 124 K CA -0.706 55.749 56.287 0.279 0.000 0.900 124 K CB 1.132 33.743 32.500 0.185 0.000 1.111 124 K HN 0.297 nan 8.250 nan 0.000 0.452 125 D N 0.178 120.749 120.400 0.286 0.000 2.800 125 D HA -0.156 4.487 4.640 0.004 0.000 0.232 125 D C -0.709 175.579 176.300 -0.021 0.000 1.137 125 D CA 0.848 54.908 54.000 0.100 0.000 0.718 125 D CB -1.238 39.631 40.800 0.116 0.000 1.084 125 D HN 0.532 nan 8.370 nan 0.000 0.432 126 I N 1.209 121.727 120.570 -0.087 0.000 2.379 126 I HA 0.009 4.181 4.170 0.004 0.000 0.290 126 I C 1.070 177.071 176.117 -0.194 0.000 1.063 126 I CA -0.106 61.133 61.300 -0.102 0.000 1.351 126 I CB 0.537 38.482 38.000 -0.090 0.000 1.410 126 I HN -0.163 nan 8.210 nan 0.000 0.505 127 D N 7.877 128.157 120.400 -0.200 0.000 2.424 127 D HA 0.273 4.915 4.640 0.004 0.000 0.244 127 D C -0.166 175.733 176.300 -0.670 0.000 1.134 127 D CA 0.363 54.130 54.000 -0.388 0.000 0.881 127 D CB 1.315 41.962 40.800 -0.256 0.000 1.191 127 D HN 0.355 nan 8.370 nan 0.000 0.445 128 M N 1.029 120.070 119.600 -0.931 0.000 2.378 128 M HA 0.583 5.065 4.480 0.004 0.000 0.289 128 M C -2.173 173.477 176.300 -1.083 0.000 1.136 128 M CA -0.646 54.120 55.300 -0.889 0.000 0.917 128 M CB 1.721 34.056 32.600 -0.440 0.000 1.669 128 M HN -0.011 nan 8.290 nan 0.000 0.461 129 F N 1.137 120.949 119.950 -0.230 0.000 2.518 129 F HA 0.868 5.397 4.527 0.003 0.000 0.323 129 F C 0.129 175.665 175.800 -0.440 0.000 1.129 129 F CA -0.609 57.201 58.000 -0.318 0.000 0.920 129 F CB 2.000 40.873 39.000 -0.211 0.000 1.160 129 F HN 0.877 nan 8.300 nan 0.000 0.440 130 S N 2.741 118.099 115.700 -0.570 0.000 2.732 130 S HA 0.821 5.294 4.470 0.004 0.000 0.293 130 S C -1.387 172.861 174.600 -0.586 0.000 1.159 130 S CA -0.722 57.063 58.200 -0.691 0.000 0.847 130 S CB 1.421 63.939 63.200 -1.136 0.000 1.169 130 S HN 0.478 nan 8.310 nan 0.000 0.501 131 M N 2.537 121.978 119.600 -0.265 0.000 2.253 131 M HA 0.325 4.807 4.480 0.004 0.000 0.314 131 M C -0.374 176.080 176.300 0.257 0.000 1.019 131 M CA -0.531 54.772 55.300 0.004 0.000 0.932 131 M CB 0.595 33.225 32.600 0.050 0.000 1.606 131 M HN 0.915 nan 8.290 nan 0.000 0.430 132 C N 2.756 122.276 119.300 0.368 0.000 2.632 132 C HA 0.239 4.701 4.460 0.004 0.000 0.415 132 C C 1.496 176.579 174.990 0.156 0.000 1.332 132 C CA -0.386 58.788 59.018 0.260 0.000 1.874 132 C CB -0.535 27.312 27.740 0.179 0.000 2.596 132 C HN 1.056 nan 8.230 nan 0.000 0.590 133 E N 1.434 121.669 120.200 0.059 0.000 2.338 133 E HA -0.202 4.150 4.350 0.004 0.000 0.197 133 E C 1.229 177.914 176.600 0.143 0.000 1.007 133 E CA 1.402 57.859 56.400 0.096 0.000 0.849 133 E CB -0.420 29.334 29.700 0.090 0.000 0.774 133 E HN 0.972 nan 8.360 nan 0.000 0.506 134 H N -0.375 118.711 119.070 0.026 0.000 2.372 134 H HA 0.018 4.577 4.556 0.004 0.000 0.301 134 H C 0.946 176.075 175.328 -0.332 0.000 1.065 134 H CA 1.368 57.309 56.048 -0.177 0.000 1.364 134 H CB 0.163 29.774 29.762 -0.251 0.000 1.406 134 H HN 0.363 nan 8.280 nan 0.000 0.521 135 H N -0.949 118.239 119.070 0.197 0.000 3.058 135 H HA 0.260 4.818 4.556 0.004 0.000 0.266 135 H C 0.229 175.633 175.328 0.127 0.000 1.135 135 H CA -0.087 56.045 56.048 0.140 0.000 1.174 135 H CB 0.862 30.698 29.762 0.124 0.000 1.581 135 H HN 0.031 nan 8.280 nan 0.000 0.553 136 L N 0.717 122.082 121.223 0.237 0.000 3.717 136 L HA -0.188 4.155 4.340 0.004 0.000 0.411 136 L C -1.006 175.974 176.870 0.184 0.000 1.233 136 L CA -0.041 54.918 54.840 0.198 0.000 0.917 136 L CB -1.798 40.370 42.059 0.182 0.000 1.902 136 L HN 0.077 nan 8.230 nan 0.000 0.894 137 V N -0.461 119.564 119.914 0.184 0.000 2.667 137 V HA 0.598 4.720 4.120 0.004 0.000 0.308 137 V C -1.750 174.402 176.094 0.096 0.000 1.048 137 V CA -1.289 61.084 62.300 0.121 0.000 0.928 137 V CB 2.062 33.949 31.823 0.107 0.000 1.004 137 V HN -0.025 nan 8.190 nan 0.000 0.444 138 P HA 0.378 nan 4.420 nan 0.000 0.282 138 P C -1.296 176.019 177.300 0.024 0.000 1.249 138 P CA -0.246 62.816 63.100 -0.064 0.000 0.806 138 P CB 0.969 32.527 31.700 -0.236 0.000 0.984 139 F N 1.492 121.326 119.950 -0.192 0.000 2.507 139 F HA 0.673 5.202 4.527 0.004 0.000 0.325 139 F C -0.697 174.995 175.800 -0.182 0.000 1.116 139 F CA -1.530 56.299 58.000 -0.286 0.000 0.930 139 F CB 1.274 39.813 39.000 -0.768 0.000 1.146 139 F HN 0.229 nan 8.300 nan 0.000 0.447 140 V N 0.784 120.687 119.914 -0.018 0.000 3.040 140 V HA 1.112 5.234 4.120 0.004 0.000 0.312 140 V C -0.262 175.825 176.094 -0.012 0.000 1.115 140 V CA -0.033 62.238 62.300 -0.047 0.000 0.998 140 V CB 1.087 32.986 31.823 0.126 0.000 1.042 140 V HN 1.590 nan 8.190 nan 0.000 0.433 141 G N 2.564 111.299 108.800 -0.108 0.000 2.498 141 G HA2 0.505 4.467 3.960 0.004 0.000 0.181 141 G HA3 0.505 4.467 3.960 0.004 0.000 0.181 141 G C -1.418 173.373 174.900 -0.182 0.000 1.169 141 G CA -0.882 44.172 45.100 -0.077 0.000 0.992 141 G HN 0.853 nan 8.290 nan 0.000 0.490 142 R N -1.247 119.153 120.500 -0.167 0.000 2.837 142 R HA 0.721 5.063 4.340 0.004 0.000 0.271 142 R C -1.401 174.670 176.300 -0.382 0.000 0.993 142 R CA -0.736 55.199 56.100 -0.276 0.000 0.931 142 R CB 2.724 32.879 30.300 -0.241 0.000 1.206 142 R HN 0.371 nan 8.270 nan 0.000 0.474 143 V N 2.244 121.902 119.914 -0.427 0.000 2.604 143 V HA 0.391 4.513 4.120 0.004 0.000 0.305 143 V C -0.727 175.101 176.094 -0.445 0.000 1.043 143 V CA -0.854 61.231 62.300 -0.357 0.000 0.888 143 V CB 1.795 33.520 31.823 -0.164 0.000 0.995 143 V HN 0.668 nan 8.190 nan 0.000 0.429 144 H N 4.838 123.945 119.070 0.062 0.000 2.589 144 H HA 0.615 5.173 4.556 0.004 0.000 0.335 144 H C -0.798 174.673 175.328 0.238 0.000 1.019 144 H CA -0.418 55.693 56.048 0.104 0.000 1.213 144 H CB 1.982 31.759 29.762 0.025 0.000 1.472 144 H HN 0.462 nan 8.280 nan 0.000 0.508 145 I N 1.669 122.446 120.570 0.344 0.000 2.530 145 I HA 0.564 4.736 4.170 0.004 0.000 0.297 145 I C 0.439 176.772 176.117 0.361 0.000 1.011 145 I CA -0.694 60.779 61.300 0.289 0.000 1.107 145 I CB 2.474 40.563 38.000 0.149 0.000 1.285 145 I HN 0.601 nan 8.210 nan 0.000 0.436 146 G N 4.385 113.255 108.800 0.117 0.000 2.706 146 G HA2 0.713 4.675 3.960 0.004 0.000 0.297 146 G HA3 0.713 4.675 3.960 0.004 0.000 0.297 146 G C -1.952 172.803 174.900 -0.241 0.000 1.403 146 G CA -0.429 44.694 45.100 0.040 0.000 0.954 146 G HN 0.614 nan 8.290 nan 0.000 0.500 147 Y N -0.524 119.697 120.300 -0.131 0.000 2.624 147 Y HA 0.784 5.337 4.550 0.004 0.000 0.334 147 Y C -2.240 173.732 175.900 0.121 0.000 1.155 147 Y CA -1.872 56.109 58.100 -0.199 0.000 1.046 147 Y CB 1.543 39.882 38.460 -0.202 0.000 1.316 147 Y HN 0.519 nan 8.280 nan 0.000 0.457 148 L N 4.969 126.354 121.223 0.271 0.000 2.316 148 L HA 0.614 4.957 4.340 0.004 0.000 0.280 148 L C -2.564 174.435 176.870 0.215 0.000 1.006 148 L CA -2.921 52.022 54.840 0.172 0.000 0.836 148 L CB 1.521 43.719 42.059 0.232 0.000 1.221 148 L HN 0.603 nan 8.230 nan 0.000 0.418 149 P HA 0.250 nan 4.420 nan 0.000 0.276 149 P C -0.471 176.874 177.300 0.074 0.000 1.244 149 P CA -0.189 63.031 63.100 0.199 0.000 0.801 149 P CB 1.979 33.809 31.700 0.216 0.000 1.006 150 N N 0.519 119.238 118.700 0.031 0.000 2.648 150 N HA 0.099 4.841 4.740 0.004 0.000 0.234 150 N C 1.270 176.731 175.510 -0.082 0.000 1.034 150 N CA 0.142 53.187 53.050 -0.008 0.000 1.205 150 N CB 0.273 38.761 38.487 0.001 0.000 1.573 150 N HN 0.368 nan 8.380 nan 0.000 0.615 151 K N -0.116 120.207 120.400 -0.129 0.000 2.412 151 K HA 0.232 4.554 4.320 0.004 0.000 0.202 151 K C -0.378 175.948 176.600 -0.457 0.000 1.102 151 K CA 0.167 56.244 56.287 -0.350 0.000 1.027 151 K CB 1.159 33.523 32.500 -0.227 0.000 0.931 151 K HN 0.248 nan 8.250 nan 0.000 0.557 152 Q N 1.071 120.758 119.800 -0.189 0.000 2.365 152 Q HA 0.473 4.815 4.340 0.004 0.000 0.269 152 Q C -0.916 175.064 176.000 -0.033 0.000 1.061 152 Q CA -0.812 54.919 55.803 -0.120 0.000 0.816 152 Q CB 3.018 31.733 28.738 -0.039 0.000 1.325 152 Q HN -0.167 nan 8.270 nan 0.000 0.446 153 V N 1.575 121.488 119.914 -0.002 0.000 3.103 153 V HA 0.589 4.711 4.120 0.004 0.000 0.318 153 V C -1.064 175.053 176.094 0.039 0.000 1.114 153 V CA -0.926 61.432 62.300 0.097 0.000 1.020 153 V CB 2.033 33.938 31.823 0.136 0.000 1.085 153 V HN 0.562 nan 8.190 nan 0.000 0.446 154 L N 1.048 122.309 121.223 0.063 0.000 2.401 154 L HA 0.847 5.189 4.340 0.004 0.000 0.266 154 L C 0.397 177.311 176.870 0.075 0.000 0.991 154 L CA 0.069 54.914 54.840 0.008 0.000 0.818 154 L CB 1.722 43.713 42.059 -0.113 0.000 1.321 154 L HN 0.793 nan 8.230 nan 0.000 0.413 155 G N 3.928 112.759 108.800 0.052 0.000 2.380 155 G HA2 0.270 4.232 3.960 0.004 0.000 0.242 155 G HA3 0.270 4.232 3.960 0.004 0.000 0.242 155 G C 0.924 175.863 174.900 0.066 0.000 1.298 155 G CA -0.310 44.827 45.100 0.061 0.000 0.878 155 G HN 0.835 nan 8.290 nan 0.000 0.542 156 L N 2.311 123.580 121.223 0.077 0.000 2.013 156 L HA -0.233 4.109 4.340 0.004 0.000 0.212 156 L C 3.216 180.119 176.870 0.055 0.000 1.073 156 L CA 2.015 56.902 54.840 0.078 0.000 0.753 156 L CB -0.598 41.502 42.059 0.067 0.000 0.890 156 L HN 0.718 nan 8.230 nan 0.000 0.432 157 S N -0.694 115.031 115.700 0.041 0.000 2.419 157 S HA -0.182 4.291 4.470 0.004 0.000 0.233 157 S C 1.937 176.549 174.600 0.021 0.000 1.016 157 S CA 0.947 59.164 58.200 0.029 0.000 0.974 157 S CB -0.217 62.998 63.200 0.025 0.000 0.786 157 S HN 0.219 nan 8.310 nan 0.000 0.492 158 K N 1.438 121.850 120.400 0.020 0.000 2.148 158 K HA 0.274 4.597 4.320 0.004 0.000 0.204 158 K C 1.898 178.499 176.600 0.003 0.000 1.050 158 K CA 0.845 57.136 56.287 0.006 0.000 0.942 158 K CB -0.710 31.791 32.500 0.002 0.000 0.724 158 K HN 0.415 nan 8.250 nan 0.000 0.446 159 L N -0.367 120.866 121.223 0.016 0.000 2.046 159 L HA -0.178 4.165 4.340 0.004 0.000 0.208 159 L C 2.294 179.174 176.870 0.015 0.000 1.077 159 L CA 1.398 56.249 54.840 0.017 0.000 0.747 159 L CB -0.571 41.520 42.059 0.054 0.000 0.896 159 L HN 0.165 nan 8.230 nan 0.000 0.432 160 A N 0.032 122.862 122.820 0.016 0.000 1.902 160 A HA -0.191 4.132 4.320 0.004 0.000 0.217 160 A C 2.357 179.934 177.584 -0.011 0.000 1.181 160 A CA 1.337 53.374 52.037 0.002 0.000 0.623 160 A CB -0.463 18.541 19.000 0.006 0.000 0.818 160 A HN 0.323 nan 8.150 nan 0.000 0.443 161 R N -0.590 119.903 120.500 -0.012 0.000 2.152 161 R HA -0.030 4.312 4.340 0.004 0.000 0.232 161 R C 1.878 178.151 176.300 -0.044 0.000 1.117 161 R CA 1.357 57.438 56.100 -0.031 0.000 0.981 161 R CB -0.484 29.798 30.300 -0.029 0.000 0.870 161 R HN 0.581 nan 8.270 nan 0.000 0.451 162 I N 0.248 120.809 120.570 -0.015 0.000 2.252 162 I HA -0.242 3.930 4.170 0.004 0.000 0.245 162 I C 2.229 178.386 176.117 0.067 0.000 1.102 162 I CA 1.056 62.370 61.300 0.023 0.000 1.385 162 I CB -0.196 37.846 38.000 0.069 0.000 1.064 162 I HN -0.049 nan 8.210 nan 0.000 0.414 163 V N 0.488 120.422 119.914 0.033 0.000 2.295 163 V HA -0.247 3.875 4.120 0.004 0.000 0.246 163 V C 2.509 178.588 176.094 -0.024 0.000 1.049 163 V CA 1.719 64.031 62.300 0.019 0.000 1.024 163 V CB -0.605 31.198 31.823 -0.033 0.000 0.648 163 V HN 0.394 nan 8.190 nan 0.000 0.447 164 E N -0.050 120.114 120.200 -0.060 0.000 2.077 164 E HA -0.168 4.185 4.350 0.004 0.000 0.193 164 E C 2.172 178.686 176.600 -0.144 0.000 0.989 164 E CA 1.375 57.719 56.400 -0.093 0.000 0.800 164 E CB -0.242 29.410 29.700 -0.081 0.000 0.746 164 E HN 0.593 nan 8.360 nan 0.000 0.452 165 I N -0.268 120.188 120.570 -0.190 0.000 2.286 165 I HA -0.281 3.892 4.170 0.004 0.000 0.248 165 I C 1.986 177.876 176.117 -0.378 0.000 1.115 165 I CA 1.299 62.403 61.300 -0.327 0.000 1.392 165 I CB -0.274 37.445 38.000 -0.469 0.000 1.065 165 I HN 0.106 nan 8.210 nan 0.000 0.418 166 Y N 0.050 120.287 120.300 -0.104 0.000 2.436 166 Y HA -0.100 4.452 4.550 0.004 0.000 0.288 166 Y C 2.891 178.715 175.900 -0.126 0.000 1.112 166 Y CA 0.800 58.839 58.100 -0.101 0.000 1.220 166 Y CB -0.126 38.298 38.460 -0.060 0.000 1.073 166 Y HN 0.156 nan 8.280 nan 0.000 0.552 167 S N 0.278 115.977 115.700 -0.001 0.000 2.406 167 S HA -0.110 4.362 4.470 0.004 0.000 0.228 167 S C 1.426 175.929 174.600 -0.161 0.000 1.020 167 S CA 0.351 58.492 58.200 -0.099 0.000 0.965 167 S CB -0.283 62.827 63.200 -0.151 0.000 0.798 167 S HN 0.147 nan 8.310 nan 0.000 0.488 168 R N 2.195 122.592 120.500 -0.172 0.000 4.902 168 R HA 0.379 4.722 4.340 0.004 0.000 0.201 168 R C -0.021 176.091 176.300 -0.313 0.000 2.020 168 R CA 0.104 56.084 56.100 -0.200 0.000 1.674 168 R CB -0.492 29.675 30.300 -0.223 0.000 1.349 168 R HN 0.480 nan 8.270 nan 0.000 0.813 169 R N -0.812 119.512 120.500 -0.293 0.000 2.781 169 R HA 0.375 4.717 4.340 0.004 0.000 0.268 169 R C -0.933 175.312 176.300 -0.091 0.000 1.047 169 R CA -1.111 54.708 56.100 -0.469 0.000 0.925 169 R CB 1.035 30.986 30.300 -0.582 0.000 1.246 169 R HN 0.039 nan 8.270 nan 0.000 0.456 170 L N 2.358 123.646 121.223 0.109 0.000 2.360 170 L HA 0.273 4.615 4.340 0.004 0.000 0.276 170 L C 0.173 177.140 176.870 0.161 0.000 1.121 170 L CA 0.054 55.004 54.840 0.182 0.000 0.845 170 L CB 0.448 42.654 42.059 0.245 0.000 1.143 170 L HN 0.372 nan 8.230 nan 0.000 0.452 171 Q N 2.296 122.204 119.800 0.180 0.000 2.882 171 Q HA 0.665 5.008 4.340 0.004 0.000 0.315 171 Q C -1.364 174.694 176.000 0.096 0.000 1.004 171 Q CA -0.748 55.165 55.803 0.183 0.000 0.777 171 Q CB 3.118 32.012 28.738 0.261 0.000 1.506 171 Q HN 0.322 nan 8.270 nan 0.000 0.489 172 V N 1.289 121.227 119.914 0.040 0.000 2.623 172 V HA 0.143 4.265 4.120 0.004 0.000 0.304 172 V C 0.955 177.016 176.094 -0.056 0.000 1.054 172 V CA -0.402 61.828 62.300 -0.116 0.000 0.882 172 V CB 1.784 33.552 31.823 -0.092 0.000 1.002 172 V HN 0.784 nan 8.190 nan 0.000 0.424 173 Q N 2.159 121.844 119.800 -0.192 0.000 2.112 173 Q HA -0.258 4.084 4.340 0.004 0.000 0.206 173 Q C 1.566 177.573 176.000 0.012 0.000 0.987 173 Q CA 2.629 58.404 55.803 -0.048 0.000 0.858 173 Q CB 0.270 28.968 28.738 -0.066 0.000 0.905 173 Q HN 0.887 nan 8.270 nan 0.000 0.420 174 E N -0.173 120.016 120.200 -0.019 0.000 2.077 174 E HA -0.200 4.152 4.350 0.004 0.000 0.193 174 E C 1.905 178.497 176.600 -0.014 0.000 0.989 174 E CA 1.250 57.643 56.400 -0.011 0.000 0.800 174 E CB -0.164 29.527 29.700 -0.015 0.000 0.746 174 E HN 0.241 nan 8.360 nan 0.000 0.452 175 R N 0.489 120.982 120.500 -0.012 0.000 2.066 175 R HA -0.145 4.198 4.340 0.004 0.000 0.232 175 R C 2.294 178.563 176.300 -0.052 0.000 1.131 175 R CA 1.120 57.205 56.100 -0.025 0.000 0.955 175 R CB -0.398 29.902 30.300 -0.001 0.000 0.851 175 R HN 0.213 nan 8.270 nan 0.000 0.432 176 L N 1.211 122.432 121.223 -0.002 0.000 1.990 176 L HA -0.207 4.136 4.340 0.004 0.000 0.213 176 L C 1.986 178.818 176.870 -0.064 0.000 1.072 176 L CA 2.439 57.275 54.840 -0.007 0.000 0.755 176 L CB -1.024 41.098 42.059 0.106 0.000 0.889 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 T N -0.361 114.179 114.554 -0.023 0.000 2.635 177 T HA -0.295 4.057 4.350 0.004 0.000 0.267 177 T C 1.889 176.542 174.700 -0.078 0.000 1.040 177 T CA 2.006 64.087 62.100 -0.031 0.000 1.156 177 T CB -0.358 68.510 68.868 0.001 0.000 0.863 177 T HN 0.388 nan 8.240 nan 0.000 0.430 178 K N 0.768 121.116 120.400 -0.087 0.000 2.057 178 K HA -0.158 4.164 4.320 0.004 0.000 0.207 178 K C 2.494 178.983 176.600 -0.187 0.000 1.049 178 K CA 1.373 57.594 56.287 -0.109 0.000 0.931 178 K CB -0.122 32.328 32.500 -0.084 0.000 0.714 178 K HN 0.416 nan 8.250 nan 0.000 0.440 179 Q N 0.262 119.885 119.800 -0.295 0.000 2.124 179 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 179 Q C 2.154 177.816 176.000 -0.564 0.000 0.977 179 Q CA 1.605 57.062 55.803 -0.577 0.000 0.850 179 Q CB -0.086 28.025 28.738 -1.045 0.000 0.901 179 Q HN 0.406 nan 8.270 nan 0.000 0.429 180 I N 0.353 120.714 120.570 -0.349 0.000 2.202 180 I HA -0.255 3.917 4.170 0.004 0.000 0.242 180 I C 2.423 178.469 176.117 -0.118 0.000 1.091 180 I CA 0.885 62.096 61.300 -0.149 0.000 1.368 180 I CB -0.396 37.568 38.000 -0.061 0.000 1.058 180 I HN 0.157 nan 8.210 nan 0.000 0.410 181 A N 0.470 123.213 122.820 -0.129 0.000 1.877 181 A HA -0.158 4.164 4.320 0.004 0.000 0.216 181 A C 2.423 179.933 177.584 -0.124 0.000 1.186 181 A CA 1.771 53.733 52.037 -0.125 0.000 0.620 181 A CB -1.018 17.914 19.000 -0.114 0.000 0.822 181 A HN 0.231 nan 8.150 nan 0.000 0.443 182 V N -0.115 119.724 119.914 -0.125 0.000 2.407 182 V HA -0.249 3.874 4.120 0.004 0.000 0.248 182 V C 3.033 179.080 176.094 -0.078 0.000 1.055 182 V CA 1.874 64.114 62.300 -0.100 0.000 1.049 182 V CB -1.215 30.547 31.823 -0.101 0.000 0.662 182 V HN 0.635 nan 8.190 nan 0.000 0.455 183 A N 0.208 122.986 122.820 -0.069 0.000 1.858 183 A HA -0.194 4.128 4.320 0.004 0.000 0.216 183 A C 2.156 179.709 177.584 -0.051 0.000 1.190 183 A CA 2.069 54.103 52.037 -0.005 0.000 0.617 183 A CB -0.563 18.497 19.000 0.100 0.000 0.827 183 A HN 0.506 nan 8.150 nan 0.000 0.443 184 I N -0.713 119.801 120.570 -0.094 0.000 2.286 184 I HA -0.225 3.947 4.170 0.004 0.000 0.248 184 I C 2.607 178.622 176.117 -0.169 0.000 1.115 184 I CA 1.675 62.875 61.300 -0.167 0.000 1.392 184 I CB -0.709 37.161 38.000 -0.217 0.000 1.065 184 I HN 0.253 nan 8.210 nan 0.000 0.418 185 T N 0.410 114.884 114.554 -0.132 0.000 2.674 185 T HA -0.176 4.176 4.350 0.004 0.000 0.265 185 T C 1.745 176.398 174.700 -0.078 0.000 1.039 185 T CA 1.522 63.558 62.100 -0.107 0.000 1.150 185 T CB -0.219 68.596 68.868 -0.088 0.000 0.864 185 T HN 0.425 nan 8.240 nan 0.000 0.427 186 E N 0.879 121.043 120.200 -0.060 0.000 2.204 186 E HA -0.007 4.346 4.350 0.004 0.000 0.194 186 E C 2.324 178.902 176.600 -0.038 0.000 0.989 186 E CA 0.841 57.218 56.400 -0.038 0.000 0.824 186 E CB -0.112 29.574 29.700 -0.022 0.000 0.756 186 E HN 0.455 nan 8.360 nan 0.000 0.477 187 A N 0.219 123.005 122.820 -0.056 0.000 2.021 187 A HA -0.015 4.307 4.320 0.004 0.000 0.216 187 A C 1.773 179.317 177.584 -0.068 0.000 1.163 187 A CA 0.821 52.825 52.037 -0.055 0.000 0.676 187 A CB 0.233 19.193 19.000 -0.066 0.000 0.818 187 A HN 0.090 nan 8.150 nan 0.000 0.453 188 L N -2.616 118.548 121.223 -0.099 0.000 2.840 188 L HA 0.270 4.613 4.340 0.004 0.000 0.249 188 L C 0.262 177.096 176.870 -0.059 0.000 1.119 188 L CA 0.429 55.210 54.840 -0.099 0.000 0.930 188 L CB -0.327 41.614 42.059 -0.196 0.000 1.295 188 L HN 0.371 nan 8.230 nan 0.000 0.534 189 Q N 0.532 120.300 119.800 -0.053 0.000 2.443 189 Q HA -0.161 4.181 4.340 0.004 0.000 0.337 189 Q C -2.241 173.748 176.000 -0.018 0.000 1.401 189 Q CA 0.245 56.032 55.803 -0.027 0.000 0.943 189 Q CB -1.167 27.567 28.738 -0.007 0.000 1.177 189 Q HN 0.279 nan 8.270 nan 0.000 0.394 190 P HA 0.167 nan 4.420 nan 0.000 0.278 190 P C 0.137 177.461 177.300 0.039 0.000 1.266 190 P CA 0.329 63.443 63.100 0.024 0.000 0.807 190 P CB 1.026 32.746 31.700 0.034 0.000 1.094 191 A N 0.634 123.500 122.820 0.076 0.000 1.969 191 A HA 0.273 4.596 4.320 0.004 0.000 0.218 191 A C 1.163 178.809 177.584 0.105 0.000 1.169 191 A CA 1.786 53.870 52.037 0.079 0.000 0.635 191 A CB -1.138 17.914 19.000 0.087 0.000 0.810 191 A HN 0.791 nan 8.150 nan 0.000 0.445 192 G N -3.059 105.818 108.800 0.128 0.000 2.523 192 G HA2 0.512 4.475 3.960 0.004 0.000 0.291 192 G HA3 0.512 4.475 3.960 0.004 0.000 0.291 192 G C -1.580 173.189 174.900 -0.218 0.000 1.450 192 G CA 0.244 45.414 45.100 0.116 0.000 0.790 192 G HN 1.191 nan 8.290 nan 0.000 0.496 193 V N -0.827 118.696 119.914 -0.650 0.000 3.077 193 V HA 0.938 5.060 4.120 0.004 0.000 0.299 193 V C -0.441 174.918 176.094 -1.225 0.000 1.276 193 V CA 0.416 62.100 62.300 -1.026 0.000 0.993 193 V CB 2.054 33.615 31.823 -0.436 0.000 1.076 193 V HN 1.984 nan 8.190 nan 0.000 0.434 194 G N 3.511 111.493 108.800 -1.364 0.000 2.617 194 G HA2 0.688 4.651 3.960 0.004 0.000 0.306 194 G HA3 0.688 4.651 3.960 0.004 0.000 0.306 194 G C -1.812 172.901 174.900 -0.311 0.000 1.360 194 G CA -0.592 44.020 45.100 -0.815 0.000 0.983 194 G HN 1.101 nan 8.290 nan 0.000 0.496 195 V N 1.853 121.769 119.914 0.004 0.000 2.569 195 V HA 0.543 4.665 4.120 0.004 0.000 0.301 195 V C -0.575 175.640 176.094 0.201 0.000 1.044 195 V CA -0.663 61.713 62.300 0.127 0.000 0.874 195 V CB 1.760 33.592 31.823 0.015 0.000 1.002 195 V HN 0.635 nan 8.190 nan 0.000 0.424 196 V N 6.153 126.226 119.914 0.266 0.000 2.540 196 V HA 0.593 4.716 4.120 0.004 0.000 0.302 196 V C -0.466 175.700 176.094 0.119 0.000 1.035 196 V CA -0.460 61.969 62.300 0.214 0.000 0.873 196 V CB 2.158 34.142 31.823 0.268 0.000 0.992 196 V HN 0.710 nan 8.190 nan 0.000 0.428 197 I N 3.622 124.241 120.570 0.081 0.000 2.466 197 I HA 0.495 4.667 4.170 0.004 0.000 0.289 197 I C -0.409 175.744 176.117 0.060 0.000 1.026 197 I CA -0.395 60.923 61.300 0.030 0.000 1.078 197 I CB 2.157 40.187 38.000 0.050 0.000 1.249 197 I HN 0.655 nan 8.210 nan 0.000 0.429 198 E N 5.577 125.797 120.200 0.033 0.000 2.165 198 E HA 0.782 5.135 4.350 0.004 0.000 0.266 198 E C -1.401 175.240 176.600 0.068 0.000 0.889 198 E CA -0.502 55.939 56.400 0.069 0.000 0.756 198 E CB 1.742 31.494 29.700 0.088 0.000 1.131 198 E HN 0.742 nan 8.360 nan 0.000 0.411 199 A N 3.041 125.938 122.820 0.128 0.000 2.606 199 A HA 0.608 4.931 4.320 0.004 0.000 0.293 199 A C -0.901 176.816 177.584 0.222 0.000 1.082 199 A CA -0.741 51.394 52.037 0.163 0.000 0.685 199 A CB 2.106 21.254 19.000 0.247 0.000 1.284 199 A HN 0.480 nan 8.150 nan 0.000 0.408 200 T N 1.943 116.607 114.554 0.184 0.000 2.767 200 T HA 0.443 4.795 4.350 0.004 0.000 0.284 200 T C -0.613 174.224 174.700 0.227 0.000 0.973 200 T CA -0.022 62.193 62.100 0.191 0.000 0.996 200 T CB 0.156 69.092 68.868 0.113 0.000 0.927 200 T HN 0.510 nan 8.240 nan 0.000 0.456 201 H N 4.641 123.756 119.070 0.074 0.000 2.640 201 H HA 0.159 4.717 4.556 0.004 0.000 0.297 201 H C 0.937 176.291 175.328 0.043 0.000 1.073 201 H CA -0.829 55.264 56.048 0.076 0.000 1.305 201 H CB 1.119 30.864 29.762 -0.028 0.000 1.404 201 H HN 0.445 nan 8.280 nan 0.000 0.459 202 M N 1.941 121.619 119.600 0.130 0.000 2.267 202 M HA -0.145 4.337 4.480 0.004 0.000 0.263 202 M C 2.354 178.674 176.300 0.032 0.000 1.063 202 M CA 0.901 56.242 55.300 0.067 0.000 1.090 202 M CB -1.020 31.607 32.600 0.045 0.000 1.392 202 M HN 0.631 nan 8.290 nan 0.000 0.422 203 C N -1.890 117.421 119.300 0.019 0.000 2.511 203 C HA 0.124 4.587 4.460 0.004 0.000 0.277 203 C C 2.177 177.101 174.990 -0.109 0.000 1.451 203 C CA -0.063 58.887 59.018 -0.113 0.000 1.735 203 C CB -1.468 26.096 27.740 -0.294 0.000 1.704 203 C HN 0.520 nan 8.230 nan 0.000 0.571 204 M N -0.410 119.178 119.600 -0.020 0.000 2.331 204 M HA 0.142 4.624 4.480 0.004 0.000 0.266 204 M C 1.646 177.943 176.300 -0.005 0.000 1.055 204 M CA 0.404 55.691 55.300 -0.022 0.000 1.048 204 M CB 0.714 33.305 32.600 -0.016 0.000 1.460 204 M HN 0.297 nan 8.290 nan 0.000 0.519 205 V N -0.064 119.856 119.914 0.011 0.000 2.521 205 V HA 0.008 4.130 4.120 0.004 0.000 0.239 205 V C 1.899 177.997 176.094 0.006 0.000 1.053 205 V CA 1.090 63.398 62.300 0.014 0.000 1.073 205 V CB -0.111 31.730 31.823 0.029 0.000 0.746 205 V HN 0.401 nan 8.190 nan 0.000 0.476 206 M N 0.290 119.892 119.600 0.004 0.000 2.562 206 M HA 0.110 4.592 4.480 0.004 0.000 0.257 206 M C 0.803 177.099 176.300 -0.006 0.000 1.099 206 M CA 0.957 56.258 55.300 0.002 0.000 1.099 206 M CB 0.018 32.622 32.600 0.006 0.000 1.427 206 M HN 0.465 nan 8.290 nan 0.000 0.489 207 R N -2.417 118.071 120.500 -0.020 0.000 3.034 207 R HA 0.704 5.046 4.340 0.004 0.000 0.264 207 R C 0.464 176.744 176.300 -0.033 0.000 1.030 207 R CA -0.629 55.457 56.100 -0.025 0.000 0.903 207 R CB -0.240 30.041 30.300 -0.033 0.000 1.414 207 R HN 0.004 nan 8.270 nan 0.000 0.429 208 G N 0.079 108.863 108.800 -0.026 0.000 2.660 208 G HA2 -0.406 3.556 3.960 0.004 0.000 0.321 208 G HA3 -0.406 3.556 3.960 0.004 0.000 0.321 208 G C 1.056 175.949 174.900 -0.012 0.000 1.246 208 G CA 1.887 46.975 45.100 -0.019 0.000 1.000 208 G HN 1.412 nan 8.290 nan 0.000 0.550 209 V N -1.401 118.505 119.914 -0.014 0.000 2.867 209 V HA 0.093 4.215 4.120 0.004 0.000 0.260 209 V C 1.266 177.355 176.094 -0.009 0.000 1.099 209 V CA 2.485 64.779 62.300 -0.010 0.000 1.122 209 V CB -1.123 30.691 31.823 -0.014 0.000 0.708 209 V HN 1.029 nan 8.190 nan 0.000 0.490 210 Q N 0.371 120.164 119.800 -0.011 0.000 2.426 210 Q HA -0.187 4.155 4.340 0.004 0.000 0.359 210 Q C -0.543 175.456 176.000 -0.002 0.000 1.381 210 Q CA 0.671 56.471 55.803 -0.006 0.000 1.060 210 Q CB -0.924 27.812 28.738 -0.003 0.000 1.253 210 Q HN 0.672 nan 8.270 nan 0.000 0.363 211 K N 1.681 122.079 120.400 -0.003 0.000 2.354 211 K HA 0.368 4.690 4.320 0.004 0.000 0.257 211 K C 0.157 176.761 176.600 0.007 0.000 1.062 211 K CA -0.355 55.931 56.287 -0.000 0.000 0.971 211 K CB 0.674 33.171 32.500 -0.005 0.000 1.305 211 K HN 0.248 nan 8.250 nan 0.000 0.449 212 M N 1.440 121.046 119.600 0.009 0.000 2.157 212 M HA 0.046 4.528 4.480 0.004 0.000 0.304 212 M C 1.110 177.419 176.300 0.015 0.000 1.171 212 M CA 0.499 55.807 55.300 0.014 0.000 1.157 212 M CB 0.150 32.758 32.600 0.013 0.000 1.403 212 M HN 0.577 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 -0.189 4.553 4.740 0.004 0.000 0.215 213 N C 0.209 175.731 175.510 0.021 0.000 0.893 213 N CA 1.338 54.400 53.050 0.019 0.000 1.147 213 N CB -1.364 37.131 38.487 0.013 0.000 0.967 213 N HN 0.725 nan 8.380 nan 0.000 0.601 214 S N 1.604 117.315 115.700 0.018 0.000 2.549 214 S HA 0.289 4.761 4.470 0.004 0.000 0.286 214 S C 0.056 174.673 174.600 0.029 0.000 1.314 214 S CA 0.349 58.557 58.200 0.014 0.000 1.062 214 S CB 0.497 63.699 63.200 0.003 0.000 0.865 214 S HN 0.180 nan 8.310 nan 0.000 0.498 215 K N 2.413 122.828 120.400 0.025 0.000 2.469 215 K HA 0.390 4.712 4.320 0.004 0.000 0.254 215 K C -1.212 175.402 176.600 0.024 0.000 0.939 215 K CA -0.794 55.521 56.287 0.047 0.000 0.812 215 K CB 2.157 34.690 32.500 0.054 0.000 1.301 215 K HN 0.491 nan 8.250 nan 0.000 0.433 216 T N 1.549 116.130 114.554 0.045 0.000 2.771 216 T HA 0.380 4.732 4.350 0.004 0.000 0.281 216 T C -0.621 174.110 174.700 0.051 0.000 0.982 216 T CA -0.600 61.499 62.100 -0.001 0.000 0.978 216 T CB 1.073 69.875 68.868 -0.110 0.000 0.930 216 T HN 0.157 nan 8.240 nan 0.000 0.447 217 V N 4.058 123.991 119.914 0.032 0.000 2.495 217 V HA 0.692 4.814 4.120 0.004 0.000 0.298 217 V C 0.264 176.383 176.094 0.042 0.000 1.031 217 V CA -0.947 61.384 62.300 0.051 0.000 0.871 217 V CB 1.856 33.710 31.823 0.050 0.000 0.988 217 V HN 1.069 nan 8.190 nan 0.000 0.432 218 T N 0.483 115.070 114.554 0.056 0.000 2.841 218 T HA 0.725 5.077 4.350 0.004 0.000 0.283 218 T C -0.476 174.265 174.700 0.069 0.000 1.000 218 T CA -0.753 61.376 62.100 0.047 0.000 0.977 218 T CB 1.763 70.654 68.868 0.038 0.000 0.979 218 T HN 0.618 nan 8.240 nan 0.000 0.446 219 S N 1.365 117.105 115.700 0.067 0.000 2.614 219 S HA 0.617 5.089 4.470 0.004 0.000 0.288 219 S C -0.925 173.722 174.600 0.078 0.000 1.137 219 S CA -0.517 57.742 58.200 0.098 0.000 0.992 219 S CB 1.277 64.548 63.200 0.119 0.000 1.026 219 S HN 0.827 nan 8.310 nan 0.000 0.486 220 T N 6.346 120.944 114.554 0.072 0.000 2.786 220 T HA 0.505 4.857 4.350 0.004 0.000 0.283 220 T C -0.725 173.990 174.700 0.026 0.000 0.992 220 T CA -0.563 61.555 62.100 0.030 0.000 0.954 220 T CB 0.817 69.679 68.868 -0.010 0.000 0.934 220 T HN 0.540 nan 8.240 nan 0.000 0.440 221 M N 4.938 124.561 119.600 0.039 0.000 2.134 221 M HA 0.504 4.986 4.480 0.004 0.000 0.310 221 M C -0.987 175.330 176.300 0.029 0.000 0.966 221 M CA -0.446 54.891 55.300 0.061 0.000 0.922 221 M CB 1.236 33.919 32.600 0.138 0.000 1.537 221 M HN 0.405 nan 8.290 nan 0.000 0.424 222 L N 1.152 122.363 121.223 -0.021 0.000 2.341 222 L HA 0.911 5.253 4.340 0.004 0.000 0.267 222 L C 1.055 177.945 176.870 0.034 0.000 1.009 222 L CA -0.623 54.207 54.840 -0.017 0.000 0.819 222 L CB 1.906 43.920 42.059 -0.076 0.000 1.323 222 L HN 0.915 nan 8.230 nan 0.000 0.425 223 G N 0.937 109.761 108.800 0.040 0.000 2.574 223 G HA2 -0.317 3.645 3.960 0.004 0.000 0.286 223 G HA3 -0.317 3.645 3.960 0.004 0.000 0.286 223 G C 0.881 175.847 174.900 0.110 0.000 1.212 223 G CA 0.669 45.809 45.100 0.066 0.000 0.979 223 G HN 0.971 nan 8.290 nan 0.000 0.557 224 V N -2.492 117.505 119.914 0.140 0.000 2.720 224 V HA 0.045 4.168 4.120 0.004 0.000 0.256 224 V C 2.476 178.638 176.094 0.114 0.000 1.082 224 V CA 2.844 65.209 62.300 0.107 0.000 1.101 224 V CB -0.847 31.024 31.823 0.080 0.000 0.693 224 V HN 0.624 nan 8.190 nan 0.000 0.479 225 F N 0.786 120.711 119.950 -0.042 0.000 2.365 225 F HA 0.103 4.632 4.527 0.003 0.000 0.300 225 F C 2.665 178.455 175.800 -0.017 0.000 1.090 225 F CA 1.868 59.837 58.000 -0.052 0.000 1.408 225 F CB -0.336 38.589 39.000 -0.126 0.000 1.060 225 F HN 0.115 nan 8.300 nan 0.000 0.534 226 R N -0.071 120.525 120.500 0.160 0.000 2.105 226 R HA -0.026 4.316 4.340 0.004 0.000 0.214 226 R C 2.108 178.440 176.300 0.053 0.000 1.091 226 R CA 0.676 56.831 56.100 0.093 0.000 1.007 226 R CB 0.069 30.411 30.300 0.071 0.000 0.912 226 R HN 0.014 nan 8.270 nan 0.000 0.450 227 E N 0.915 121.142 120.200 0.045 0.000 2.028 227 E HA -0.116 4.236 4.350 0.004 0.000 0.191 227 E C 0.010 176.615 176.600 0.008 0.000 0.988 227 E CA 0.789 57.204 56.400 0.024 0.000 0.799 227 E CB -0.291 29.423 29.700 0.024 0.000 0.755 227 E HN 0.241 nan 8.360 nan 0.000 0.447 228 D N 1.245 121.642 120.400 -0.006 0.000 2.316 228 D HA 0.040 4.682 4.640 0.004 0.000 0.245 228 D C -1.533 174.742 176.300 -0.040 0.000 1.171 228 D CA -2.094 51.889 54.000 -0.029 0.000 0.856 228 D CB 1.587 42.357 40.800 -0.049 0.000 1.090 228 D HN -0.131 nan 8.370 nan 0.000 0.476 229 P HA -0.122 nan 4.420 nan 0.000 0.221 229 P C 0.879 178.155 177.300 -0.041 0.000 1.150 229 P CA 0.873 63.958 63.100 -0.025 0.000 0.800 229 P CB 0.639 32.330 31.700 -0.014 0.000 0.787 230 K N -0.428 119.941 120.400 -0.051 0.000 2.057 230 K HA -0.044 4.278 4.320 0.004 0.000 0.206 230 K C 2.264 178.805 176.600 -0.097 0.000 1.050 230 K CA 1.693 57.944 56.287 -0.060 0.000 0.935 230 K CB -0.810 31.658 32.500 -0.054 0.000 0.715 230 K HN 0.120 nan 8.250 nan 0.000 0.439 231 T N 1.057 115.525 114.554 -0.144 0.000 2.674 231 T HA -0.160 4.192 4.350 0.004 0.000 0.265 231 T C 1.898 176.412 174.700 -0.311 0.000 1.039 231 T CA 1.185 63.119 62.100 -0.278 0.000 1.150 231 T CB -0.161 68.486 68.868 -0.369 0.000 0.864 231 T HN 0.244 nan 8.240 nan 0.000 0.427 232 R N 0.803 121.183 120.500 -0.199 0.000 2.081 232 R HA -0.098 4.244 4.340 0.004 0.000 0.235 232 R C 2.507 178.821 176.300 0.023 0.000 1.131 232 R CA 1.450 57.518 56.100 -0.054 0.000 0.960 232 R CB -0.177 30.141 30.300 0.031 0.000 0.856 232 R HN 0.440 nan 8.270 nan 0.000 0.436 233 E N 0.354 120.544 120.200 -0.016 0.000 2.110 233 E HA -0.245 4.108 4.350 0.004 0.000 0.193 233 E C 1.737 178.327 176.600 -0.017 0.000 0.988 233 E CA 1.292 57.685 56.400 -0.011 0.000 0.804 233 E CB 0.056 29.743 29.700 -0.022 0.000 0.745 233 E HN 0.437 nan 8.360 nan 0.000 0.458 234 E N -0.295 119.885 120.200 -0.033 0.000 2.031 234 E HA -0.200 4.152 4.350 0.004 0.000 0.193 234 E C 2.031 178.648 176.600 0.027 0.000 0.994 234 E CA 1.025 57.408 56.400 -0.027 0.000 0.800 234 E CB -0.315 29.349 29.700 -0.059 0.000 0.752 234 E HN 0.219 nan 8.360 nan 0.000 0.447 235 F N 1.253 121.133 119.950 -0.116 0.000 2.069 235 F HA -0.218 4.311 4.527 0.003 0.000 0.298 235 F C 1.925 177.727 175.800 0.003 0.000 1.113 235 F CA 1.109 59.100 58.000 -0.016 0.000 1.214 235 F CB -0.482 38.562 39.000 0.073 0.000 0.978 235 F HN 0.094 nan 8.300 nan 0.000 0.474 236 L N 0.391 121.543 121.223 -0.119 0.000 2.127 236 L HA -0.200 4.142 4.340 0.004 0.000 0.211 236 L C 2.421 179.164 176.870 -0.211 0.000 1.089 236 L CA 2.181 56.881 54.840 -0.233 0.000 0.757 236 L CB -1.700 40.325 42.059 -0.057 0.000 0.899 236 L HN 0.249 nan 8.230 nan 0.000 0.434 237 T N -1.363 113.111 114.554 -0.133 0.000 2.852 237 T HA -0.048 4.304 4.350 0.004 0.000 0.256 237 T C 1.755 176.377 174.700 -0.130 0.000 1.038 237 T CA 0.417 62.451 62.100 -0.111 0.000 1.141 237 T CB -0.099 68.729 68.868 -0.068 0.000 0.869 237 T HN 0.031 nan 8.240 nan 0.000 0.439 238 L N 1.714 122.865 121.223 -0.120 0.000 2.362 238 L HA 0.139 4.481 4.340 0.004 0.000 0.219 238 L C 2.062 178.834 176.870 -0.163 0.000 1.134 238 L CA 1.097 55.876 54.840 -0.101 0.000 0.807 238 L CB -0.820 41.219 42.059 -0.034 0.000 0.927 238 L HN 0.464 nan 8.230 nan 0.000 0.447 239 I N -4.319 116.069 120.570 -0.303 0.000 3.728 239 I HA 0.083 4.256 4.170 0.004 0.000 0.307 239 I C 1.385 177.260 176.117 -0.403 0.000 1.276 239 I CA -0.141 60.910 61.300 -0.416 0.000 1.285 239 I CB -0.133 37.445 38.000 -0.703 0.000 1.038 239 I HN -0.075 nan 8.210 nan 0.000 0.445 240 R N 2.214 122.550 120.500 -0.273 0.000 2.726 240 R HA 0.220 4.562 4.340 0.004 0.000 0.272 240 R C 0.971 177.190 176.300 -0.134 0.000 1.097 240 R CA 0.715 56.697 56.100 -0.197 0.000 1.198 240 R CB 0.627 30.843 30.300 -0.140 0.000 1.114 240 R HN 0.603 nan 8.270 nan 0.000 0.550 241 S N 0.000 115.644 115.700 -0.094 0.000 2.498 241 S HA 0.000 4.472 4.470 0.004 0.000 0.327 241 S CA 0.000 58.167 58.200 -0.056 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