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 2www_1_B DATA FIRST_RESID 77 DATA SEQUENCE GLSDKEQRFV DKLYTGLIQG QRACLAEAIT LVESTHSRKK ELAQVLLQKV DATA SEQUENCE LLYHREQEQS NKGKPLAFRV GLSGPPGAGK STFIEYFGKM LTERGHKLSV DATA SEQUENCE LAVDXXXXXX XXXXXXXXXX XTELSRDMNA YIRPXXXXXX XXXXTRTTNE DATA SEQUENCE AILLCEGAGY DIILIETVGX XQSEFAVADM VDMFVLLLPP XXXXXXXXXX DATA SEQUENCE XXIIEMADLV AVTKSDGDLI VPARRIQAEY VSALKLLRKR SQVWKPKVIR DATA SEQUENCE ISARSGEGIS EMWDKMKDFQ DLMLASGELT AKRRKQQKVW MWNLIQESVL DATA SEQUENCE EHFRTHPTVR EQIPLLEQKV LIGALSPGLA ADFLLKAFKS 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 77 G HA2 0.000 nan 3.960 nan 0.000 0.244 77 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 77 G C 0.000 174.909 174.900 0.015 0.000 0.946 77 G CA 0.000 45.106 45.100 0.010 0.000 0.502 78 L N 1.084 122.318 121.223 0.018 0.000 2.334 78 L HA 0.611 4.951 4.340 0.000 0.000 0.272 78 L C 1.155 178.038 176.870 0.023 0.000 1.020 78 L CA -0.884 53.972 54.840 0.026 0.000 0.812 78 L CB 1.950 44.032 42.059 0.037 0.000 1.264 78 L HN 0.743 nan 8.230 nan 0.000 0.439 79 S N -0.019 115.695 115.700 0.024 0.000 2.562 79 S HA 0.008 4.478 4.470 0.000 0.000 0.281 79 S C 0.698 175.315 174.600 0.028 0.000 1.333 79 S CA -0.597 57.616 58.200 0.020 0.000 1.052 79 S CB 0.711 63.920 63.200 0.015 0.000 0.884 79 S HN 0.623 nan 8.310 nan 0.000 0.506 80 D N 3.540 123.954 120.400 0.023 0.000 2.158 80 D HA -0.121 4.519 4.640 0.000 0.000 0.197 80 D C 2.252 178.576 176.300 0.041 0.000 0.995 80 D CA 2.101 56.117 54.000 0.028 0.000 0.846 80 D CB -0.770 40.042 40.800 0.020 0.000 0.941 80 D HN 0.813 nan 8.370 nan 0.000 0.456 81 K N 1.402 121.826 120.400 0.040 0.000 2.148 81 K HA -0.130 4.190 4.320 0.000 0.000 0.204 81 K C 2.014 178.668 176.600 0.090 0.000 1.050 81 K CA 1.208 57.525 56.287 0.051 0.000 0.942 81 K CB -0.764 31.751 32.500 0.024 0.000 0.724 81 K HN 0.324 nan 8.250 nan 0.000 0.446 82 E N -0.402 119.849 120.200 0.085 0.000 2.072 82 E HA -0.173 4.177 4.350 0.000 0.000 0.190 82 E C 2.401 179.108 176.600 0.179 0.000 0.982 82 E CA 1.025 57.510 56.400 0.141 0.000 0.803 82 E CB 0.063 29.817 29.700 0.090 0.000 0.755 82 E HN 0.546 nan 8.360 nan 0.000 0.453 83 Q N 0.863 120.723 119.800 0.100 0.000 2.224 83 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 83 Q C 2.159 178.195 176.000 0.062 0.000 0.970 83 Q CA 2.162 58.004 55.803 0.064 0.000 0.865 83 Q CB -0.209 28.549 28.738 0.033 0.000 0.922 83 Q HN 0.217 nan 8.270 nan 0.000 0.445 84 R N -0.453 120.098 120.500 0.085 0.000 2.153 84 R HA -0.031 4.309 4.340 0.000 0.000 0.218 84 R C 1.942 178.308 176.300 0.109 0.000 1.072 84 R CA 1.243 57.390 56.100 0.078 0.000 0.990 84 R CB -1.432 28.913 30.300 0.075 0.000 0.889 84 R HN 0.481 nan 8.270 nan 0.000 0.452 85 F N 0.653 120.614 119.950 0.018 0.000 2.098 85 F HA -0.062 4.465 4.527 0.000 0.000 0.294 85 F C 2.154 177.974 175.800 0.033 0.000 1.107 85 F CA 1.555 59.569 58.000 0.023 0.000 1.234 85 F CB -0.396 38.616 39.000 0.021 0.000 1.002 85 F HN -0.047 nan 8.300 nan 0.000 0.472 86 V N 1.051 120.856 119.914 -0.181 0.000 2.287 86 V HA -0.329 3.791 4.120 0.000 0.000 0.248 86 V C 2.145 178.156 176.094 -0.138 0.000 1.053 86 V CA 2.358 64.521 62.300 -0.228 0.000 1.027 86 V CB -0.805 30.989 31.823 -0.048 0.000 0.646 86 V HN 0.308 nan 8.190 nan 0.000 0.447 87 D N 0.365 120.731 120.400 -0.056 0.000 2.123 87 D HA -0.149 4.491 4.640 0.000 0.000 0.196 87 D C 2.352 178.663 176.300 0.018 0.000 0.992 87 D CA 2.054 56.060 54.000 0.009 0.000 0.833 87 D CB -0.298 40.508 40.800 0.009 0.000 0.954 87 D HN 0.552 nan 8.370 nan 0.000 0.455 88 K N 0.688 121.058 120.400 -0.049 0.000 2.057 88 K HA -0.048 4.272 4.320 0.000 0.000 0.206 88 K C 2.073 178.606 176.600 -0.112 0.000 1.050 88 K CA 1.012 57.264 56.287 -0.058 0.000 0.935 88 K CB -1.152 31.329 32.500 -0.031 0.000 0.715 88 K HN 0.099 nan 8.250 nan 0.000 0.439 89 L N -0.423 120.665 121.223 -0.226 0.000 2.046 89 L HA -0.029 4.311 4.340 0.000 0.000 0.208 89 L C 2.473 179.265 176.870 -0.131 0.000 1.077 89 L CA 2.003 56.697 54.840 -0.244 0.000 0.747 89 L CB -0.608 41.167 42.059 -0.474 0.000 0.896 89 L HN 0.593 nan 8.230 nan 0.000 0.432 90 Y N -0.042 120.145 120.300 -0.187 0.000 2.114 90 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 90 Y C 2.440 178.244 175.900 -0.160 0.000 1.143 90 Y CA 2.471 60.480 58.100 -0.152 0.000 1.135 90 Y CB -0.844 37.536 38.460 -0.133 0.000 0.980 90 Y HN 0.211 nan 8.280 nan 0.000 0.499 91 T N -0.264 114.151 114.554 -0.231 0.000 2.708 91 T HA -0.156 4.194 4.350 0.000 0.000 0.266 91 T C 2.039 176.584 174.700 -0.259 0.000 1.037 91 T CA 1.555 63.490 62.100 -0.275 0.000 1.146 91 T CB -1.156 67.659 68.868 -0.087 0.000 0.865 91 T HN 0.579 nan 8.240 nan 0.000 0.435 92 G N 0.946 109.639 108.800 -0.178 0.000 2.448 92 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 92 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 92 G C 1.521 176.329 174.900 -0.153 0.000 1.127 92 G CA 0.735 45.753 45.100 -0.137 0.000 0.766 92 G HN 0.485 nan 8.290 nan 0.000 0.552 93 L N 0.757 121.858 121.223 -0.202 0.000 2.071 93 L HA 0.152 4.492 4.340 0.000 0.000 0.201 93 L C 2.741 179.485 176.870 -0.209 0.000 1.076 93 L CA 1.418 56.152 54.840 -0.177 0.000 0.755 93 L CB -0.375 41.594 42.059 -0.150 0.000 0.915 93 L HN 0.310 nan 8.230 nan 0.000 0.445 94 I N -1.557 118.774 120.570 -0.399 0.000 2.248 94 I HA -0.311 3.859 4.170 0.000 0.000 0.248 94 I C 2.143 178.120 176.117 -0.234 0.000 1.107 94 I CA 1.763 62.798 61.300 -0.442 0.000 1.373 94 I CB -0.782 36.613 38.000 -1.008 0.000 1.055 94 I HN 0.404 nan 8.210 nan 0.000 0.418 95 Q N 1.106 120.778 119.800 -0.213 0.000 2.436 95 Q HA 0.111 4.451 4.340 0.000 0.000 0.209 95 Q C 1.709 177.652 176.000 -0.096 0.000 0.965 95 Q CA 0.816 56.541 55.803 -0.130 0.000 0.910 95 Q CB 0.198 28.865 28.738 -0.118 0.000 0.980 95 Q HN 0.877 nan 8.270 nan 0.000 0.491 96 G N 0.489 109.232 108.800 -0.095 0.000 2.176 96 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 96 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 96 G C -0.201 174.668 174.900 -0.052 0.000 0.986 96 G CA -0.320 44.733 45.100 -0.078 0.000 0.643 96 G HN 0.295 nan 8.290 nan 0.000 0.522 97 Q N 0.395 120.161 119.800 -0.056 0.000 2.244 97 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 97 Q C 1.582 177.562 176.000 -0.034 0.000 1.122 97 Q CA 0.101 55.882 55.803 -0.037 0.000 0.920 97 Q CB 0.491 29.204 28.738 -0.042 0.000 1.186 97 Q HN 0.476 nan 8.270 nan 0.000 0.393 98 R N 2.213 122.711 120.500 -0.003 0.000 2.133 98 R HA -0.294 4.046 4.340 0.000 0.000 0.247 98 R C 1.753 178.029 176.300 -0.040 0.000 1.151 98 R CA 1.790 57.886 56.100 -0.007 0.000 0.971 98 R CB -0.183 30.174 30.300 0.095 0.000 0.866 98 R HN 0.773 nan 8.270 nan 0.000 0.447 99 A N -0.438 122.380 122.820 -0.002 0.000 1.930 99 A HA -0.153 4.167 4.320 0.000 0.000 0.217 99 A C 2.308 179.883 177.584 -0.014 0.000 1.175 99 A CA 1.379 53.422 52.037 0.011 0.000 0.627 99 A CB -0.612 18.402 19.000 0.024 0.000 0.815 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 C N -1.420 117.856 119.300 -0.041 0.000 2.457 100 C HA 0.089 4.549 4.460 0.000 0.000 0.278 100 C C 3.114 178.054 174.990 -0.084 0.000 1.309 100 C CA 1.163 60.146 59.018 -0.059 0.000 1.735 100 C CB -1.334 26.359 27.740 -0.077 0.000 1.992 100 C HN 0.651 nan 8.230 nan 0.000 0.493 101 L N 0.475 121.619 121.223 -0.132 0.000 2.056 101 L HA 0.192 4.532 4.340 0.000 0.000 0.207 101 L C 2.761 179.510 176.870 -0.202 0.000 1.078 101 L CA 2.499 57.217 54.840 -0.203 0.000 0.749 101 L CB -1.890 39.963 42.059 -0.343 0.000 0.901 101 L HN 0.434 nan 8.230 nan 0.000 0.433 102 A N -0.203 122.507 122.820 -0.182 0.000 1.883 102 A HA -0.090 4.230 4.320 0.000 0.000 0.217 102 A C 2.446 180.055 177.584 0.042 0.000 1.186 102 A CA 2.764 54.801 52.037 0.001 0.000 0.624 102 A CB -1.063 18.002 19.000 0.107 0.000 0.822 102 A HN 1.007 nan 8.150 nan 0.000 0.444 103 E N -0.420 119.799 120.200 0.032 0.000 2.072 103 E HA 0.059 4.409 4.350 0.000 0.000 0.191 103 E C 2.315 178.954 176.600 0.065 0.000 0.985 103 E CA 1.972 58.413 56.400 0.068 0.000 0.801 103 E CB -1.175 28.577 29.700 0.087 0.000 0.750 103 E HN 1.010 nan 8.360 nan 0.000 0.452 104 A N 0.638 123.468 122.820 0.017 0.000 1.883 104 A HA -0.032 4.288 4.320 0.000 0.000 0.217 104 A C 2.523 180.131 177.584 0.041 0.000 1.186 104 A CA 1.665 53.712 52.037 0.017 0.000 0.624 104 A CB -0.487 18.505 19.000 -0.013 0.000 0.822 104 A HN 0.509 nan 8.150 nan 0.000 0.444 105 I N -0.124 120.465 120.570 0.031 0.000 2.208 105 I HA -0.255 3.915 4.170 0.000 0.000 0.245 105 I C 2.574 178.726 176.117 0.060 0.000 1.097 105 I CA 1.820 63.149 61.300 0.048 0.000 1.363 105 I CB -0.662 37.375 38.000 0.062 0.000 1.051 105 I HN 0.293 nan 8.210 nan 0.000 0.413 106 T N 1.096 115.691 114.554 0.069 0.000 2.746 106 T HA -0.194 4.156 4.350 0.000 0.000 0.267 106 T C 1.872 176.618 174.700 0.076 0.000 1.039 106 T CA 1.266 63.408 62.100 0.070 0.000 1.142 106 T CB -0.401 68.514 68.868 0.078 0.000 0.866 106 T HN 0.187 nan 8.240 nan 0.000 0.444 107 L N 1.101 122.383 121.223 0.098 0.000 2.017 107 L HA -0.018 4.322 4.340 0.000 0.000 0.208 107 L C 2.472 179.396 176.870 0.090 0.000 1.073 107 L CA 1.423 56.334 54.840 0.119 0.000 0.745 107 L CB -0.624 41.529 42.059 0.157 0.000 0.894 107 L HN 0.063 nan 8.230 nan 0.000 0.432 108 V N -0.578 119.382 119.914 0.075 0.000 2.626 108 V HA -0.236 3.884 4.120 0.000 0.000 0.252 108 V C 2.312 178.436 176.094 0.050 0.000 1.067 108 V CA 1.778 64.118 62.300 0.067 0.000 1.081 108 V CB -0.465 31.399 31.823 0.068 0.000 0.686 108 V HN 0.515 nan 8.190 nan 0.000 0.468 109 E N -0.614 119.610 120.200 0.040 0.000 2.371 109 E HA 0.014 4.364 4.350 0.000 0.000 0.194 109 E C 1.191 177.790 176.600 -0.000 0.000 1.012 109 E CA 0.031 56.443 56.400 0.020 0.000 0.860 109 E CB 0.181 29.893 29.700 0.020 0.000 0.811 109 E HN 0.427 nan 8.360 nan 0.000 0.502 110 S N 0.111 115.814 115.700 0.006 0.000 2.560 110 S HA -0.025 4.445 4.470 0.000 0.000 0.284 110 S C 1.028 175.584 174.600 -0.073 0.000 1.327 110 S CA 0.160 58.338 58.200 -0.036 0.000 1.055 110 S CB 1.133 64.345 63.200 0.020 0.000 0.868 110 S HN 0.133 nan 8.310 nan 0.000 0.506 111 T N 3.261 117.698 114.554 -0.195 0.000 3.060 111 T HA 0.193 4.543 4.350 0.000 0.000 0.249 111 T C 0.135 174.743 174.700 -0.153 0.000 1.079 111 T CA 0.125 62.121 62.100 -0.173 0.000 1.013 111 T CB -0.319 68.451 68.868 -0.165 0.000 0.975 111 T HN 0.771 nan 8.240 nan 0.000 0.518 112 H N 1.433 120.517 119.070 0.023 0.000 2.803 112 H HA 0.235 4.791 4.556 0.000 0.000 0.330 112 H C 1.859 177.201 175.328 0.023 0.000 1.057 112 H CA 0.168 56.227 56.048 0.019 0.000 1.458 112 H CB 1.306 31.076 29.762 0.013 0.000 1.470 112 H HN 0.213 nan 8.280 nan 0.000 0.560 113 S N 3.067 118.857 115.700 0.150 0.000 2.365 113 S HA -0.303 4.167 4.470 0.000 0.000 0.225 113 S C 2.187 176.835 174.600 0.080 0.000 1.039 113 S CA 1.478 59.732 58.200 0.091 0.000 1.033 113 S CB -0.019 63.223 63.200 0.070 0.000 0.887 113 S HN 0.557 nan 8.310 nan 0.000 0.447 114 R N 1.537 122.083 120.500 0.077 0.000 2.092 114 R HA 0.183 4.523 4.340 0.000 0.000 0.231 114 R C 2.320 178.666 176.300 0.076 0.000 1.119 114 R CA 1.607 57.742 56.100 0.058 0.000 0.970 114 R CB -0.560 29.758 30.300 0.029 0.000 0.864 114 R HN 0.590 nan 8.270 nan 0.000 0.440 115 K N -0.020 120.440 120.400 0.102 0.000 2.097 115 K HA -0.098 4.222 4.320 0.000 0.000 0.205 115 K C 1.957 178.618 176.600 0.101 0.000 1.050 115 K CA 1.373 57.728 56.287 0.113 0.000 0.938 115 K CB -0.033 32.549 32.500 0.136 0.000 0.718 115 K HN 0.125 nan 8.250 nan 0.000 0.442 116 K N 1.004 121.455 120.400 0.084 0.000 2.097 116 K HA -0.154 4.166 4.320 0.000 0.000 0.205 116 K C 1.915 178.555 176.600 0.066 0.000 1.050 116 K CA 1.280 57.607 56.287 0.067 0.000 0.938 116 K CB 0.046 32.579 32.500 0.056 0.000 0.718 116 K HN 0.194 nan 8.250 nan 0.000 0.442 117 E N 0.692 120.932 120.200 0.067 0.000 2.106 117 E HA -0.116 4.234 4.350 0.000 0.000 0.192 117 E C 1.947 178.587 176.600 0.066 0.000 0.984 117 E CA 0.719 57.155 56.400 0.059 0.000 0.806 117 E CB 0.091 29.823 29.700 0.053 0.000 0.750 117 E HN 0.205 nan 8.360 nan 0.000 0.458 118 L N 0.218 121.495 121.223 0.090 0.000 2.044 118 L HA -0.109 4.231 4.340 0.000 0.000 0.205 118 L C 2.574 179.502 176.870 0.098 0.000 1.075 118 L CA 0.874 55.785 54.840 0.118 0.000 0.747 118 L CB -0.475 41.700 42.059 0.193 0.000 0.903 118 L HN 0.160 nan 8.230 nan 0.000 0.435 119 A N 0.156 123.034 122.820 0.097 0.000 1.883 119 A HA -0.313 4.007 4.320 0.000 0.000 0.217 119 A C 2.177 179.799 177.584 0.064 0.000 1.186 119 A CA 2.162 54.248 52.037 0.082 0.000 0.624 119 A CB -0.625 18.424 19.000 0.081 0.000 0.822 119 A HN 0.485 nan 8.150 nan 0.000 0.444 120 Q N 0.308 120.140 119.800 0.053 0.000 2.050 120 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 120 Q C 1.768 177.782 176.000 0.022 0.000 0.980 120 Q CA 2.603 58.426 55.803 0.034 0.000 0.840 120 Q CB -1.072 27.682 28.738 0.026 0.000 0.898 120 Q HN 0.302 nan 8.270 nan 0.000 0.424 121 V N 0.841 120.768 119.914 0.022 0.000 2.255 121 V HA -0.241 3.879 4.120 0.000 0.000 0.247 121 V C 2.414 178.500 176.094 -0.013 0.000 1.051 121 V CA 1.759 64.059 62.300 -0.000 0.000 1.018 121 V CB -0.944 30.882 31.823 0.004 0.000 0.641 121 V HN 0.501 nan 8.190 nan 0.000 0.445 122 L N -0.199 121.029 121.223 0.009 0.000 1.989 122 L HA -0.191 4.149 4.340 0.000 0.000 0.211 122 L C 2.230 179.134 176.870 0.057 0.000 1.071 122 L CA 1.976 56.829 54.840 0.022 0.000 0.749 122 L CB -0.616 41.464 42.059 0.035 0.000 0.890 122 L HN 0.219 nan 8.230 nan 0.000 0.431 123 L N -0.884 120.377 121.223 0.064 0.000 2.079 123 L HA -0.258 4.082 4.340 0.000 0.000 0.210 123 L C 2.719 179.626 176.870 0.062 0.000 1.081 123 L CA 1.724 56.615 54.840 0.084 0.000 0.752 123 L CB -0.610 41.501 42.059 0.087 0.000 0.896 123 L HN 0.485 nan 8.230 nan 0.000 0.433 124 Q N 0.188 120.001 119.800 0.021 0.000 2.079 124 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 124 Q C 2.203 178.206 176.000 0.004 0.000 0.974 124 Q CA 1.460 57.263 55.803 0.000 0.000 0.840 124 Q CB 0.146 28.871 28.738 -0.021 0.000 0.898 124 Q HN 0.427 nan 8.270 nan 0.000 0.430 125 K N -0.567 119.808 120.400 -0.042 0.000 2.057 125 K HA -0.128 4.192 4.320 0.000 0.000 0.207 125 K C 1.989 178.663 176.600 0.123 0.000 1.049 125 K CA 1.552 57.756 56.287 -0.139 0.000 0.931 125 K CB -0.020 32.175 32.500 -0.509 0.000 0.714 125 K HN 0.082 nan 8.250 nan 0.000 0.440 126 V N 1.749 121.808 119.914 0.242 0.000 2.515 126 V HA -0.194 3.926 4.120 0.000 0.000 0.250 126 V C 2.163 178.450 176.094 0.321 0.000 1.058 126 V CA 1.369 63.889 62.300 0.367 0.000 1.064 126 V CB -0.419 31.579 31.823 0.292 0.000 0.675 126 V HN 0.272 nan 8.190 nan 0.000 0.461 127 L N -0.790 120.547 121.223 0.192 0.000 2.046 127 L HA -0.164 4.176 4.340 0.000 0.000 0.208 127 L C 2.370 179.343 176.870 0.172 0.000 1.077 127 L CA 1.509 56.434 54.840 0.141 0.000 0.747 127 L CB -0.354 41.732 42.059 0.046 0.000 0.896 127 L HN 0.302 nan 8.230 nan 0.000 0.432 128 L N -1.865 119.453 121.223 0.158 0.000 2.056 128 L HA -0.255 4.085 4.340 0.000 0.000 0.207 128 L C 2.530 179.527 176.870 0.212 0.000 1.078 128 L CA 1.216 56.143 54.840 0.145 0.000 0.749 128 L CB -0.612 41.507 42.059 0.100 0.000 0.901 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 Y N -0.483 119.919 120.300 0.169 0.000 2.200 129 Y HA -0.275 4.275 4.550 0.000 0.000 0.290 129 Y C 2.879 178.872 175.900 0.156 0.000 1.137 129 Y CA 1.639 59.847 58.100 0.179 0.000 1.163 129 Y CB -0.393 38.223 38.460 0.261 0.000 0.988 129 Y HN 0.172 nan 8.280 nan 0.000 0.518 130 H N 0.638 119.766 119.070 0.097 0.000 2.352 130 H HA -0.199 4.357 4.556 0.000 0.000 0.299 130 H C 2.391 177.692 175.328 -0.044 0.000 1.097 130 H CA 2.123 58.177 56.048 0.010 0.000 1.311 130 H CB -0.044 29.788 29.762 0.117 0.000 1.377 130 H HN 0.346 nan 8.280 nan 0.000 0.504 131 R N 0.263 120.851 120.500 0.146 0.000 2.075 131 R HA -0.130 4.210 4.340 0.000 0.000 0.232 131 R C 2.728 179.015 176.300 -0.022 0.000 1.126 131 R CA 1.694 57.842 56.100 0.079 0.000 0.963 131 R CB -0.092 30.262 30.300 0.091 0.000 0.858 131 R HN 0.534 nan 8.270 nan 0.000 0.435 132 E N 0.853 121.015 120.200 -0.063 0.000 2.051 132 E HA -0.255 4.096 4.350 0.000 0.000 0.192 132 E C 1.798 178.284 176.600 -0.191 0.000 0.991 132 E CA 1.561 57.899 56.400 -0.103 0.000 0.799 132 E CB -0.668 28.983 29.700 -0.081 0.000 0.748 132 E HN 0.626 nan 8.360 nan 0.000 0.449 133 Q N -0.364 119.223 119.800 -0.356 0.000 2.077 133 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 133 Q C 2.368 178.236 176.000 -0.220 0.000 0.989 133 Q CA 1.756 57.343 55.803 -0.360 0.000 0.853 133 Q CB -0.135 28.306 28.738 -0.495 0.000 0.907 133 Q HN 0.679 nan 8.270 nan 0.000 0.418 134 E N 0.213 120.294 120.200 -0.198 0.000 2.150 134 E HA -0.191 4.159 4.350 0.000 0.000 0.193 134 E C 2.047 178.608 176.600 -0.065 0.000 0.985 134 E CA 0.750 57.082 56.400 -0.113 0.000 0.814 134 E CB 0.074 29.735 29.700 -0.065 0.000 0.752 134 E HN 0.256 nan 8.360 nan 0.000 0.466 135 Q N 0.128 119.892 119.800 -0.060 0.000 2.172 135 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 135 Q C 2.050 178.025 176.000 -0.042 0.000 0.964 135 Q CA 1.208 56.988 55.803 -0.037 0.000 0.855 135 Q CB -0.158 28.565 28.738 -0.025 0.000 0.918 135 Q HN 0.200 nan 8.270 nan 0.000 0.444 136 S N -0.565 115.098 115.700 -0.061 0.000 2.650 136 S HA 0.064 4.534 4.470 0.000 0.000 0.219 136 S C 0.942 175.511 174.600 -0.051 0.000 0.960 136 S CA 0.073 58.242 58.200 -0.053 0.000 0.925 136 S CB -0.097 63.066 63.200 -0.062 0.000 0.775 136 S HN 0.289 nan 8.310 nan 0.000 0.525 137 N N 0.878 119.547 118.700 -0.052 0.000 2.238 137 N HA 0.082 4.822 4.740 0.000 0.000 0.235 137 N C 0.137 175.629 175.510 -0.031 0.000 1.209 137 N CA 0.719 53.743 53.050 -0.043 0.000 0.879 137 N CB 0.569 39.024 38.487 -0.054 0.000 1.136 137 N HN 0.506 nan 8.380 nan 0.000 0.517 138 K N 0.295 120.679 120.400 -0.027 0.000 3.150 138 K HA -0.191 4.129 4.320 0.000 0.000 0.267 138 K C 0.995 177.586 176.600 -0.015 0.000 1.028 138 K CA 1.688 57.964 56.287 -0.019 0.000 0.753 138 K CB -2.894 29.596 32.500 -0.016 0.000 1.288 138 K HN 0.725 nan 8.250 nan 0.000 0.473 139 G N -1.537 107.254 108.800 -0.015 0.000 2.220 139 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 139 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 139 G C 0.287 175.185 174.900 -0.002 0.000 0.977 139 G CA 1.095 46.192 45.100 -0.006 0.000 0.634 139 G HN 1.339 nan 8.290 nan 0.000 0.539 140 K N 1.482 121.876 120.400 -0.011 0.000 2.298 140 K HA 0.384 4.704 4.320 0.000 0.000 0.280 140 K C -2.195 174.404 176.600 -0.002 0.000 1.032 140 K CA -1.575 54.707 56.287 -0.009 0.000 0.958 140 K CB 0.719 33.209 32.500 -0.016 0.000 0.978 140 K HN 0.058 nan 8.250 nan 0.000 0.472 141 P HA 0.017 nan 4.420 nan 0.000 0.269 141 P C 0.158 177.477 177.300 0.031 0.000 1.209 141 P CA -0.078 63.047 63.100 0.040 0.000 0.776 141 P CB 0.550 32.294 31.700 0.074 0.000 0.876 142 L N 0.995 122.233 121.223 0.026 0.000 2.416 142 L HA 0.268 4.608 4.340 0.000 0.000 0.216 142 L C 1.005 177.930 176.870 0.090 0.000 1.098 142 L CA 0.935 55.789 54.840 0.024 0.000 0.840 142 L CB -0.241 41.791 42.059 -0.046 0.000 0.981 142 L HN 0.395 nan 8.230 nan 0.000 0.462 143 A N -1.484 121.420 122.820 0.139 0.000 2.515 143 A HA 0.574 4.894 4.320 0.000 0.000 0.296 143 A C -1.610 176.135 177.584 0.269 0.000 1.094 143 A CA -0.405 51.752 52.037 0.200 0.000 0.718 143 A CB 1.084 20.203 19.000 0.199 0.000 1.307 143 A HN -0.099 nan 8.150 nan 0.000 0.408 144 F N 1.322 121.338 119.950 0.109 0.000 2.404 144 F HA 0.601 5.128 4.527 -0.000 0.000 0.354 144 F C 0.170 176.040 175.800 0.118 0.000 1.122 144 F CA -1.308 56.762 58.000 0.116 0.000 1.080 144 F CB 1.075 40.160 39.000 0.143 0.000 1.131 144 F HN 0.541 nan 8.300 nan 0.000 0.471 145 R N 5.339 125.945 120.500 0.177 0.000 2.215 145 R HA 0.557 4.897 4.340 0.000 0.000 0.336 145 R C -1.265 174.917 176.300 -0.198 0.000 0.996 145 R CA -0.598 55.493 56.100 -0.014 0.000 0.847 145 R CB 1.417 31.756 30.300 0.065 0.000 1.127 145 R HN 0.397 nan 8.270 nan 0.000 0.465 146 V N 1.988 121.731 119.914 -0.285 0.000 2.459 146 V HA 0.554 4.674 4.120 0.000 0.000 0.295 146 V C 0.572 176.584 176.094 -0.137 0.000 1.029 146 V CA -0.948 61.167 62.300 -0.308 0.000 0.874 146 V CB 1.945 33.525 31.823 -0.406 0.000 0.985 146 V HN 0.884 nan 8.190 nan 0.000 0.438 147 G N 3.720 112.472 108.800 -0.080 0.000 2.335 147 G HA2 0.630 4.590 3.960 0.000 0.000 0.314 147 G HA3 0.630 4.590 3.960 0.000 0.000 0.314 147 G C -1.298 173.470 174.900 -0.220 0.000 1.129 147 G CA -0.386 44.723 45.100 0.016 0.000 0.912 147 G HN 0.616 nan 8.290 nan 0.000 0.443 148 L N 2.545 123.652 121.223 -0.192 0.000 2.349 148 L HA 0.787 5.127 4.340 0.000 0.000 0.278 148 L C -0.104 176.633 176.870 -0.221 0.000 0.996 148 L CA -0.297 54.367 54.840 -0.293 0.000 0.825 148 L CB 2.118 44.078 42.059 -0.165 0.000 1.243 148 L HN 0.544 nan 8.230 nan 0.000 0.412 149 S N 2.626 118.127 115.700 -0.333 0.000 2.618 149 S HA 1.008 5.478 4.470 0.000 0.000 0.277 149 S C -0.717 173.783 174.600 -0.167 0.000 1.138 149 S CA 0.068 58.180 58.200 -0.147 0.000 0.844 149 S CB 1.847 65.084 63.200 0.062 0.000 1.127 149 S HN 1.104 nan 8.310 nan 0.000 0.474 150 G N 1.898 110.648 108.800 -0.084 0.000 2.328 150 G HA2 0.490 4.450 3.960 0.000 0.000 0.295 150 G HA3 0.490 4.450 3.960 0.000 0.000 0.295 150 G C -3.624 171.251 174.900 -0.042 0.000 1.413 150 G CA -0.711 44.340 45.100 -0.081 0.000 0.817 150 G HN 0.559 nan 8.290 nan 0.000 0.546 151 P HA 0.344 nan 4.420 nan 0.000 0.272 151 P C -2.566 174.723 177.300 -0.019 0.000 1.240 151 P CA -1.143 61.946 63.100 -0.017 0.000 0.791 151 P CB -0.134 31.560 31.700 -0.010 0.000 0.978 152 P HA 0.146 nan 4.420 nan 0.000 0.271 152 P C 0.870 178.163 177.300 -0.011 0.000 1.216 152 P CA 0.881 63.974 63.100 -0.011 0.000 0.771 152 P CB 0.025 31.721 31.700 -0.007 0.000 0.864 153 G N 2.374 111.167 108.800 -0.011 0.000 2.176 153 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 153 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 153 G C 1.149 176.041 174.900 -0.013 0.000 0.979 153 G CA 0.383 45.478 45.100 -0.009 0.000 0.641 153 G HN 0.666 nan 8.290 nan 0.000 0.530 154 A N -0.310 122.495 122.820 -0.024 0.000 1.972 154 A HA 0.442 4.762 4.320 0.000 0.000 0.219 154 A C 2.723 180.283 177.584 -0.040 0.000 1.169 154 A CA 2.701 54.715 52.037 -0.040 0.000 0.635 154 A CB -0.420 18.541 19.000 -0.065 0.000 0.810 154 A HN 2.519 nan 8.150 nan 0.000 0.446 155 G N -1.885 106.901 108.800 -0.023 0.000 2.198 155 G HA2 -0.155 3.805 3.960 0.000 0.000 0.156 155 G HA3 -0.155 3.805 3.960 0.000 0.000 0.156 155 G C 0.775 175.698 174.900 0.038 0.000 1.012 155 G CA 0.539 45.642 45.100 0.005 0.000 0.692 155 G HN 0.395 nan 8.290 nan 0.000 0.492 156 K N 0.886 121.293 120.400 0.012 0.000 2.015 156 K HA -0.202 4.118 4.320 0.000 0.000 0.220 156 K C 2.631 179.282 176.600 0.086 0.000 1.055 156 K CA 2.173 58.485 56.287 0.042 0.000 0.951 156 K CB -0.409 32.087 32.500 -0.006 0.000 0.725 156 K HN 0.353 nan 8.250 nan 0.000 0.449 157 S N 0.576 116.298 115.700 0.037 0.000 2.359 157 S HA -0.155 4.315 4.470 0.000 0.000 0.224 157 S C 2.141 176.755 174.600 0.023 0.000 1.035 157 S CA 2.014 60.225 58.200 0.017 0.000 1.018 157 S CB -0.587 62.614 63.200 0.001 0.000 0.876 157 S HN 0.372 nan 8.310 nan 0.000 0.448 158 T N 1.792 116.371 114.554 0.043 0.000 2.788 158 T HA -0.052 4.298 4.350 0.000 0.000 0.268 158 T C 1.435 176.176 174.700 0.068 0.000 1.044 158 T CA 1.281 63.408 62.100 0.045 0.000 1.139 158 T CB -0.410 68.488 68.868 0.049 0.000 0.867 158 T HN 0.434 nan 8.240 nan 0.000 0.454 159 F N 1.611 121.541 119.950 -0.032 0.000 2.098 159 F HA 0.068 4.595 4.527 -0.000 0.000 0.294 159 F C 1.960 177.760 175.800 0.000 0.000 1.107 159 F CA 0.728 58.706 58.000 -0.036 0.000 1.234 159 F CB -0.534 38.408 39.000 -0.097 0.000 1.002 159 F HN 0.041 nan 8.300 nan 0.000 0.472 160 I N 0.412 120.889 120.570 -0.156 0.000 2.151 160 I HA -0.301 3.869 4.170 0.000 0.000 0.243 160 I C 2.440 178.454 176.117 -0.171 0.000 1.080 160 I CA 1.803 62.989 61.300 -0.190 0.000 1.339 160 I CB -0.552 37.422 38.000 -0.044 0.000 1.039 160 I HN 0.203 nan 8.210 nan 0.000 0.409 161 E N 0.583 120.716 120.200 -0.112 0.000 2.058 161 E HA -0.271 4.079 4.350 0.000 0.000 0.194 161 E C 2.275 178.807 176.600 -0.113 0.000 0.997 161 E CA 2.474 58.819 56.400 -0.092 0.000 0.801 161 E CB -0.705 28.962 29.700 -0.055 0.000 0.746 161 E HN 0.597 nan 8.360 nan 0.000 0.450 162 Y N -0.489 119.738 120.300 -0.122 0.000 2.133 162 Y HA -0.091 4.459 4.550 0.000 0.000 0.287 162 Y C 2.409 178.213 175.900 -0.159 0.000 1.134 162 Y CA 1.651 59.687 58.100 -0.107 0.000 1.133 162 Y CB -1.268 37.161 38.460 -0.052 0.000 0.987 162 Y HN 0.210 nan 8.280 nan 0.000 0.502 163 F N 1.426 121.083 119.950 -0.489 0.000 2.134 163 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 163 F C 2.486 178.020 175.800 -0.443 0.000 1.097 163 F CA 1.589 59.240 58.000 -0.582 0.000 1.264 163 F CB -0.681 37.650 39.000 -1.115 0.000 1.001 163 F HN 0.171 nan 8.300 nan 0.000 0.479 164 G N -0.450 108.175 108.800 -0.293 0.000 2.408 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 164 G C 1.780 176.530 174.900 -0.250 0.000 1.150 164 G CA 1.157 46.091 45.100 -0.277 0.000 0.776 164 G HN 0.511 nan 8.290 nan 0.000 0.542 165 K N 0.676 120.958 120.400 -0.197 0.000 2.103 165 K HA 0.250 4.570 4.320 0.000 0.000 0.204 165 K C 2.308 178.803 176.600 -0.174 0.000 1.052 165 K CA 1.385 57.584 56.287 -0.147 0.000 0.945 165 K CB -0.602 31.837 32.500 -0.102 0.000 0.722 165 K HN 0.419 nan 8.250 nan 0.000 0.443 166 M N 0.346 119.802 119.600 -0.239 0.000 2.117 166 M HA -0.090 4.390 4.480 0.000 0.000 0.262 166 M C 2.083 178.192 176.300 -0.318 0.000 1.065 166 M CA 1.715 56.860 55.300 -0.258 0.000 1.114 166 M CB -0.295 32.127 32.600 -0.298 0.000 1.361 166 M HN 0.358 nan 8.290 nan 0.000 0.408 167 L N -0.692 120.249 121.223 -0.471 0.000 2.131 167 L HA -0.091 4.249 4.340 0.000 0.000 0.206 167 L C 2.574 179.396 176.870 -0.080 0.000 1.087 167 L CA 1.497 56.120 54.840 -0.361 0.000 0.767 167 L CB -1.414 40.258 42.059 -0.644 0.000 0.917 167 L HN 0.380 nan 8.230 nan 0.000 0.441 168 T N -2.767 111.722 114.554 -0.108 0.000 2.821 168 T HA -0.192 4.158 4.350 0.000 0.000 0.267 168 T C 1.741 176.410 174.700 -0.051 0.000 1.046 168 T CA 1.107 63.182 62.100 -0.043 0.000 1.139 168 T CB -0.300 68.544 68.868 -0.040 0.000 0.871 168 T HN 0.369 nan 8.240 nan 0.000 0.454 169 E N 1.994 122.151 120.200 -0.071 0.000 2.077 169 E HA -0.170 4.180 4.350 0.000 0.000 0.193 169 E C 2.039 178.600 176.600 -0.064 0.000 0.989 169 E CA 0.896 57.258 56.400 -0.062 0.000 0.800 169 E CB -0.196 29.465 29.700 -0.065 0.000 0.746 169 E HN 0.507 nan 8.360 nan 0.000 0.452 170 R N -0.716 119.742 120.500 -0.070 0.000 2.343 170 R HA 0.026 4.366 4.340 0.000 0.000 0.202 170 R C 1.182 177.356 176.300 -0.210 0.000 1.023 170 R CA 0.519 56.569 56.100 -0.084 0.000 1.084 170 R CB -0.062 30.236 30.300 -0.003 0.000 0.956 170 R HN 0.421 nan 8.270 nan 0.000 0.478 171 G N 0.152 108.850 108.800 -0.170 0.000 2.175 171 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 171 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 171 G C -0.093 174.694 174.900 -0.188 0.000 0.982 171 G CA -0.359 44.630 45.100 -0.185 0.000 0.641 171 G HN 0.402 nan 8.290 nan 0.000 0.527 172 H N 0.060 119.116 119.070 -0.022 0.000 2.551 172 H HA 0.535 5.091 4.556 -0.000 0.000 0.358 172 H C 0.051 175.371 175.328 -0.014 0.000 1.151 172 H CA 0.074 56.118 56.048 -0.007 0.000 1.374 172 H CB 1.402 31.158 29.762 -0.009 0.000 1.473 172 H HN 0.034 nan 8.280 nan 0.000 0.574 173 K N 2.191 122.675 120.400 0.140 0.000 2.334 173 K HA 0.231 4.551 4.320 0.000 0.000 0.265 173 K C -1.023 175.767 176.600 0.315 0.000 1.039 173 K CA -0.527 55.802 56.287 0.070 0.000 0.920 173 K CB 0.364 32.721 32.500 -0.238 0.000 1.160 173 K HN 0.269 nan 8.250 nan 0.000 0.451 174 L N 1.792 123.230 121.223 0.359 0.000 2.317 174 L HA 0.566 4.906 4.340 0.000 0.000 0.281 174 L C -0.741 176.246 176.870 0.195 0.000 1.024 174 L CA 0.141 55.130 54.840 0.248 0.000 0.810 174 L CB 2.002 44.088 42.059 0.046 0.000 1.240 174 L HN 0.430 nan 8.230 nan 0.000 0.427 175 S N 3.137 118.843 115.700 0.010 0.000 2.454 175 S HA 0.758 5.228 4.470 0.000 0.000 0.306 175 S C -1.024 173.527 174.600 -0.082 0.000 1.100 175 S CA -0.521 57.589 58.200 -0.151 0.000 1.087 175 S CB 1.493 64.553 63.200 -0.234 0.000 1.019 175 S HN 0.449 nan 8.310 nan 0.000 0.480 176 V N 5.601 125.446 119.914 -0.116 0.000 2.407 176 V HA 0.474 4.594 4.120 0.000 0.000 0.291 176 V C -0.857 175.161 176.094 -0.126 0.000 1.018 176 V CA -0.552 61.684 62.300 -0.107 0.000 0.842 176 V CB 1.098 32.857 31.823 -0.108 0.000 0.996 176 V HN 0.707 nan 8.190 nan 0.000 0.426 177 L N 4.664 125.838 121.223 -0.082 0.000 2.342 177 L HA 0.806 5.146 4.340 0.000 0.000 0.276 177 L C 0.384 177.219 176.870 -0.057 0.000 0.997 177 L CA -0.531 54.268 54.840 -0.068 0.000 0.838 177 L CB 1.713 43.746 42.059 -0.042 0.000 1.224 177 L HN 0.684 nan 8.230 nan 0.000 0.416 178 A N 3.513 126.297 122.820 -0.060 0.000 2.327 178 A HA 0.762 5.082 4.320 0.000 0.000 0.283 178 A C -0.197 177.366 177.584 -0.035 0.000 1.127 178 A CA -0.474 51.536 52.037 -0.045 0.000 0.810 178 A CB 1.131 20.103 19.000 -0.047 0.000 1.066 178 A HN 0.585 nan 8.150 nan 0.000 0.492 179 V N 0.001 119.899 119.914 -0.026 0.000 2.638 179 V HA 0.815 4.935 4.120 0.000 0.000 0.306 179 V C -1.141 174.944 176.094 -0.016 0.000 1.052 179 V CA -0.736 61.551 62.300 -0.022 0.000 0.885 179 V CB 1.709 33.517 31.823 -0.025 0.000 0.999 179 V HN 0.802 nan 8.190 nan 0.000 0.424 199 E N -0.282 119.899 120.200 -0.031 0.000 2.208 199 E HA 0.389 4.739 4.350 0.000 0.000 0.193 199 E C 2.586 179.166 176.600 -0.034 0.000 0.988 199 E CA 2.183 58.565 56.400 -0.029 0.000 0.828 199 E CB -1.143 28.539 29.700 -0.029 0.000 0.763 199 E HN 1.841 nan 8.360 nan 0.000 0.478 200 L N 0.041 121.238 121.223 -0.044 0.000 2.217 200 L HA 0.443 4.783 4.340 0.000 0.000 0.211 200 L C 2.934 179.779 176.870 -0.041 0.000 1.107 200 L CA 2.372 57.183 54.840 -0.049 0.000 0.783 200 L CB -1.598 40.422 42.059 -0.065 0.000 0.919 200 L HN 0.630 nan 8.230 nan 0.000 0.442 201 S N 0.117 115.791 115.700 -0.043 0.000 2.423 201 S HA -0.000 4.470 4.470 0.000 0.000 0.231 201 S C 2.434 177.023 174.600 -0.018 0.000 1.014 201 S CA 1.786 59.961 58.200 -0.041 0.000 0.965 201 S CB -0.594 62.579 63.200 -0.045 0.000 0.785 201 S HN 0.879 nan 8.310 nan 0.000 0.495 202 R N 0.963 121.454 120.500 -0.015 0.000 2.240 202 R HA 0.127 4.467 4.340 0.000 0.000 0.203 202 R C 0.770 177.071 176.300 0.001 0.000 1.011 202 R CA 0.683 56.779 56.100 -0.006 0.000 1.007 202 R CB -0.992 29.303 30.300 -0.009 0.000 0.911 202 R HN 0.499 nan 8.270 nan 0.000 0.468 203 D N 0.504 120.903 120.400 -0.001 0.000 2.382 203 D HA 0.209 4.849 4.640 0.000 0.000 0.259 203 D C 1.478 177.797 176.300 0.032 0.000 1.224 203 D CA 0.640 54.644 54.000 0.007 0.000 0.894 203 D CB 1.006 41.803 40.800 -0.004 0.000 1.127 203 D HN 0.307 nan 8.370 nan 0.000 0.487 204 M N 4.107 123.725 119.600 0.029 0.000 2.358 204 M HA -0.136 4.344 4.480 0.000 0.000 0.264 204 M C 1.297 177.631 176.300 0.057 0.000 1.064 204 M CA 1.452 56.777 55.300 0.042 0.000 1.093 204 M CB -0.706 31.907 32.600 0.021 0.000 1.401 204 M HN 0.358 nan 8.290 nan 0.000 0.440 205 N N 0.589 119.318 118.700 0.048 0.000 2.336 205 N HA 0.403 5.143 4.740 0.000 0.000 0.189 205 N C 0.268 175.864 175.510 0.143 0.000 1.113 205 N CA 0.856 53.937 53.050 0.053 0.000 0.858 205 N CB 0.286 38.781 38.487 0.014 0.000 0.970 205 N HN 0.717 nan 8.380 nan 0.000 0.471 206 A N 0.298 123.218 122.820 0.167 0.000 2.380 206 A HA 0.546 4.866 4.320 0.000 0.000 0.315 206 A C -1.711 176.023 177.584 0.251 0.000 1.101 206 A CA -0.519 51.643 52.037 0.208 0.000 0.771 206 A CB 1.474 20.515 19.000 0.068 0.000 1.287 206 A HN 0.186 nan 8.150 nan 0.000 0.436 207 Y N 1.021 121.347 120.300 0.044 0.000 2.326 207 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 207 Y C -0.365 175.466 175.900 -0.115 0.000 0.962 207 Y CA -0.779 57.274 58.100 -0.079 0.000 1.167 207 Y CB 1.298 39.595 38.460 -0.271 0.000 1.148 207 Y HN 0.957 nan 8.280 nan 0.000 0.463 208 I N 5.353 125.508 120.570 -0.691 0.000 2.355 208 I HA 0.740 4.910 4.170 0.000 0.000 0.288 208 I C -0.830 174.838 176.117 -0.748 0.000 0.999 208 I CA -0.935 60.030 61.300 -0.559 0.000 1.163 208 I CB 1.226 39.060 38.000 -0.277 0.000 1.316 208 I HN 0.678 nan 8.210 nan 0.000 0.454 209 R N 6.622 126.759 120.500 -0.605 0.000 2.338 209 R HA 0.785 5.125 4.340 0.000 0.000 0.317 209 R C -2.677 173.517 176.300 -0.176 0.000 0.968 209 R CA -1.259 54.617 56.100 -0.373 0.000 0.849 209 R CB 1.128 31.324 30.300 -0.173 0.000 1.128 209 R HN 0.651 nan 8.270 nan 0.000 0.448 222 R N 1.529 122.012 120.500 -0.028 0.000 2.091 222 R HA 0.078 4.418 4.340 0.000 0.000 0.238 222 R C 2.443 178.745 176.300 0.003 0.000 1.136 222 R CA 2.713 58.810 56.100 -0.004 0.000 0.959 222 R CB -1.684 28.618 30.300 0.004 0.000 0.856 222 R HN 0.981 nan 8.270 nan 0.000 0.437 223 T N -4.621 109.924 114.554 -0.016 0.000 3.085 223 T HA 0.097 4.447 4.350 0.000 0.000 0.264 223 T C 1.624 176.286 174.700 -0.064 0.000 1.019 223 T CA 0.736 62.830 62.100 -0.009 0.000 0.910 223 T CB 0.409 69.287 68.868 0.016 0.000 1.059 223 T HN 0.300 nan 8.240 nan 0.000 0.542 224 T N 2.892 117.380 114.554 -0.111 0.000 2.746 224 T HA -0.109 4.241 4.350 0.000 0.000 0.267 224 T C 1.981 176.542 174.700 -0.231 0.000 1.039 224 T CA 1.404 63.421 62.100 -0.139 0.000 1.142 224 T CB -0.352 68.444 68.868 -0.120 0.000 0.866 224 T HN 0.403 nan 8.240 nan 0.000 0.444 225 N N 1.018 119.457 118.700 -0.434 0.000 2.120 225 N HA -0.085 4.655 4.740 0.000 0.000 0.188 225 N C 1.944 177.150 175.510 -0.508 0.000 1.024 225 N CA 1.090 53.683 53.050 -0.762 0.000 0.852 225 N CB -0.323 37.085 38.487 -1.798 0.000 1.003 225 N HN 0.433 nan 8.380 nan 0.000 0.424 226 E N 1.067 121.150 120.200 -0.195 0.000 2.058 226 E HA -0.050 4.300 4.350 0.000 0.000 0.194 226 E C 1.991 178.606 176.600 0.025 0.000 0.997 226 E CA 1.322 57.769 56.400 0.080 0.000 0.801 226 E CB -0.415 29.368 29.700 0.137 0.000 0.746 226 E HN 0.368 nan 8.360 nan 0.000 0.450 227 A N 0.538 123.346 122.820 -0.020 0.000 1.877 227 A HA -0.183 4.137 4.320 0.000 0.000 0.216 227 A C 2.281 179.857 177.584 -0.013 0.000 1.186 227 A CA 1.393 53.426 52.037 -0.006 0.000 0.620 227 A CB -0.755 18.239 19.000 -0.010 0.000 0.822 227 A HN 0.211 nan 8.150 nan 0.000 0.443 228 I N -0.715 119.823 120.570 -0.053 0.000 2.163 228 I HA -0.279 3.891 4.170 0.000 0.000 0.243 228 I C 2.482 178.617 176.117 0.030 0.000 1.085 228 I CA 1.618 62.900 61.300 -0.031 0.000 1.347 228 I CB -0.323 37.626 38.000 -0.087 0.000 1.044 228 I HN 0.470 nan 8.210 nan 0.000 0.408 229 L N 0.602 121.835 121.223 0.017 0.000 2.017 229 L HA -0.194 4.146 4.340 0.000 0.000 0.208 229 L C 2.309 179.269 176.870 0.151 0.000 1.073 229 L CA 1.821 56.706 54.840 0.076 0.000 0.745 229 L CB -0.463 41.651 42.059 0.092 0.000 0.894 229 L HN 0.127 nan 8.230 nan 0.000 0.432 230 L N -1.211 120.076 121.223 0.107 0.000 2.042 230 L HA -0.290 4.050 4.340 0.000 0.000 0.210 230 L C 2.622 179.549 176.870 0.095 0.000 1.076 230 L CA 1.562 56.459 54.840 0.094 0.000 0.749 230 L CB -0.788 41.298 42.059 0.046 0.000 0.893 230 L HN 0.438 nan 8.230 nan 0.000 0.432 231 C N -0.195 119.148 119.300 0.072 0.000 2.429 231 C HA -0.138 4.322 4.460 0.000 0.000 0.277 231 C C 2.622 177.770 174.990 0.263 0.000 1.262 231 C CA 0.605 59.680 59.018 0.095 0.000 1.733 231 C CB -0.820 26.898 27.740 -0.037 0.000 2.010 231 C HN 0.518 nan 8.230 nan 0.000 0.483 232 E N 0.584 120.929 120.200 0.241 0.000 2.110 232 E HA -0.101 4.249 4.350 0.000 0.000 0.193 232 E C 2.420 179.176 176.600 0.259 0.000 0.988 232 E CA 1.292 57.854 56.400 0.271 0.000 0.804 232 E CB -0.417 29.494 29.700 0.351 0.000 0.745 232 E HN 0.739 nan 8.360 nan 0.000 0.458 233 G N 1.270 110.256 108.800 0.310 0.000 2.442 233 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 233 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 233 G C 1.610 176.642 174.900 0.220 0.000 1.141 233 G CA 0.775 46.069 45.100 0.325 0.000 0.763 233 G HN 0.340 nan 8.290 nan 0.000 0.554 234 A N -0.528 122.397 122.820 0.175 0.000 2.206 234 A HA 0.448 4.768 4.320 0.000 0.000 0.211 234 A C 1.987 179.606 177.584 0.058 0.000 1.158 234 A CA 1.437 53.548 52.037 0.123 0.000 0.761 234 A CB -0.356 18.768 19.000 0.207 0.000 0.801 234 A HN 1.632 nan 8.150 nan 0.000 0.473 235 G N -2.761 106.092 108.800 0.088 0.000 2.148 235 G HA2 -0.226 3.734 3.960 0.000 0.000 0.203 235 G HA3 -0.226 3.734 3.960 0.000 0.000 0.203 235 G C -0.119 174.718 174.900 -0.105 0.000 0.993 235 G CA -0.060 45.022 45.100 -0.030 0.000 0.661 235 G HN 0.374 nan 8.290 nan 0.000 0.518 236 Y N 1.605 121.942 120.300 0.061 0.000 2.359 236 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 236 Y C 1.555 177.509 175.900 0.090 0.000 1.143 236 Y CA 0.242 58.386 58.100 0.074 0.000 1.318 236 Y CB 0.997 39.502 38.460 0.074 0.000 1.234 236 Y HN 0.240 nan 8.280 nan 0.000 0.522 237 D N 1.240 121.773 120.400 0.221 0.000 2.407 237 D HA 0.084 4.724 4.640 0.000 0.000 0.208 237 D C -0.112 176.313 176.300 0.207 0.000 1.083 237 D CA 0.532 54.653 54.000 0.202 0.000 0.844 237 D CB 0.426 41.349 40.800 0.206 0.000 0.967 237 D HN 0.415 nan 8.370 nan 0.000 0.506 238 I N 1.728 122.408 120.570 0.184 0.000 2.500 238 I HA 0.251 4.421 4.170 0.000 0.000 0.286 238 I C -0.905 175.266 176.117 0.090 0.000 1.063 238 I CA -0.839 60.530 61.300 0.115 0.000 1.062 238 I CB 2.215 40.212 38.000 -0.005 0.000 1.223 238 I HN -0.204 nan 8.210 nan 0.000 0.435 239 I N 7.109 127.711 120.570 0.054 0.000 2.355 239 I HA 0.428 4.598 4.170 0.000 0.000 0.288 239 I C -0.479 175.615 176.117 -0.038 0.000 0.999 239 I CA -0.562 60.747 61.300 0.015 0.000 1.163 239 I CB 1.732 39.752 38.000 0.034 0.000 1.316 239 I HN 0.477 nan 8.210 nan 0.000 0.454 240 L N 6.911 128.109 121.223 -0.041 0.000 2.305 240 L HA 0.521 4.861 4.340 0.000 0.000 0.284 240 L C -0.666 176.175 176.870 -0.048 0.000 1.013 240 L CA -0.516 54.294 54.840 -0.050 0.000 0.819 240 L CB 1.374 43.417 42.059 -0.028 0.000 1.227 240 L HN 0.347 nan 8.230 nan 0.000 0.417 241 I N 4.342 124.885 120.570 -0.046 0.000 2.328 241 I HA 0.326 4.496 4.170 0.000 0.000 0.287 241 I C 0.054 176.155 176.117 -0.025 0.000 1.012 241 I CA -0.270 61.011 61.300 -0.033 0.000 1.195 241 I CB 1.264 39.250 38.000 -0.023 0.000 1.350 241 I HN 0.642 nan 8.210 nan 0.000 0.464 242 E N 4.564 124.747 120.200 -0.029 0.000 2.197 242 E HA 0.506 4.856 4.350 0.000 0.000 0.281 242 E C -1.003 175.589 176.600 -0.013 0.000 0.995 242 E CA -0.096 56.288 56.400 -0.026 0.000 0.808 242 E CB 1.747 31.428 29.700 -0.030 0.000 1.093 242 E HN 0.632 nan 8.360 nan 0.000 0.394 243 T N 2.049 116.602 114.554 -0.003 0.000 2.812 243 T HA 0.517 4.867 4.350 0.000 0.000 0.294 243 T C -1.455 173.247 174.700 0.004 0.000 1.159 243 T CA -0.528 61.579 62.100 0.010 0.000 1.008 243 T CB 1.424 70.314 68.868 0.038 0.000 1.289 243 T HN 0.234 nan 8.240 nan 0.000 0.514 244 V N 1.357 121.275 119.914 0.007 0.000 2.680 244 V HA 0.939 5.059 4.120 0.000 0.000 0.309 244 V C 0.769 176.871 176.094 0.013 0.000 1.052 244 V CA 0.158 62.459 62.300 0.002 0.000 0.908 244 V CB 0.673 32.493 31.823 -0.005 0.000 1.001 244 V HN 1.502 nan 8.190 nan 0.000 0.431 249 S N 1.116 116.802 115.700 -0.023 0.000 2.399 249 S HA 0.105 4.575 4.470 0.000 0.000 0.231 249 S C 2.142 176.723 174.600 -0.032 0.000 1.022 249 S CA 3.140 61.326 58.200 -0.024 0.000 0.983 249 S CB -0.608 62.585 63.200 -0.012 0.000 0.803 249 S HN 1.450 nan 8.310 nan 0.000 0.480 250 E N -0.117 120.070 120.200 -0.022 0.000 2.110 250 E HA 0.087 4.437 4.350 0.000 0.000 0.193 250 E C 2.155 178.635 176.600 -0.199 0.000 0.988 250 E CA 1.724 58.113 56.400 -0.018 0.000 0.804 250 E CB -1.812 27.921 29.700 0.056 0.000 0.745 250 E HN 1.153 nan 8.360 nan 0.000 0.458 251 F N 0.749 120.595 119.950 -0.174 0.000 2.206 251 F HA 0.419 4.946 4.527 0.000 0.000 0.298 251 F C 2.974 178.659 175.800 -0.192 0.000 1.090 251 F CA 1.790 59.658 58.000 -0.219 0.000 1.323 251 F CB -1.061 37.861 39.000 -0.130 0.000 1.028 251 F HN 0.567 nan 8.300 nan 0.000 0.492 252 A N -0.226 122.520 122.820 -0.124 0.000 1.933 252 A HA 0.026 4.346 4.320 0.000 0.000 0.218 252 A C 2.388 179.906 177.584 -0.110 0.000 1.175 252 A CA 1.716 53.697 52.037 -0.094 0.000 0.628 252 A CB -1.280 17.682 19.000 -0.063 0.000 0.814 252 A HN 0.456 nan 8.150 nan 0.000 0.444 253 V N -0.093 119.752 119.914 -0.115 0.000 2.261 253 V HA -0.256 3.864 4.120 0.000 0.000 0.246 253 V C 3.075 179.098 176.094 -0.118 0.000 1.047 253 V CA 1.935 64.193 62.300 -0.070 0.000 1.015 253 V CB -1.229 30.618 31.823 0.041 0.000 0.642 253 V HN 0.612 nan 8.190 nan 0.000 0.446 254 A N -0.028 122.567 122.820 -0.375 0.000 1.986 254 A HA -0.274 4.046 4.320 0.000 0.000 0.220 254 A C 1.861 179.343 177.584 -0.170 0.000 1.171 254 A CA 2.321 54.084 52.037 -0.458 0.000 0.640 254 A CB -1.081 17.412 19.000 -0.844 0.000 0.811 254 A HN 0.690 nan 8.150 nan 0.000 0.451 255 D N -1.683 118.636 120.400 -0.135 0.000 2.336 255 D HA 0.520 5.160 4.640 0.000 0.000 0.228 255 D C 1.221 177.493 176.300 -0.048 0.000 1.120 255 D CA 0.584 54.545 54.000 -0.065 0.000 0.839 255 D CB -0.448 40.319 40.800 -0.056 0.000 0.932 255 D HN 0.528 nan 8.370 nan 0.000 0.509 256 M N -0.184 119.382 119.600 -0.055 0.000 2.260 256 M HA 0.214 4.694 4.480 0.000 0.000 0.326 256 M C 0.230 176.508 176.300 -0.036 0.000 0.930 256 M CA 0.150 55.405 55.300 -0.076 0.000 1.051 256 M CB 2.006 34.534 32.600 -0.120 0.000 1.748 256 M HN 0.247 nan 8.290 nan 0.000 0.606 257 V N -3.483 116.436 119.914 0.008 0.000 3.019 257 V HA 0.511 4.631 4.120 0.000 0.000 0.317 257 V C 0.070 176.221 176.094 0.095 0.000 1.094 257 V CA -0.787 61.538 62.300 0.041 0.000 1.000 257 V CB 1.635 33.488 31.823 0.050 0.000 1.060 257 V HN 0.055 nan 8.190 nan 0.000 0.443 258 D N 0.952 121.441 120.400 0.148 0.000 2.183 258 D HA 0.104 4.744 4.640 0.000 0.000 0.205 258 D C 0.498 176.997 176.300 0.331 0.000 0.962 258 D CA 1.532 55.700 54.000 0.280 0.000 0.849 258 D CB 0.420 41.483 40.800 0.437 0.000 0.978 258 D HN 0.593 nan 8.370 nan 0.000 0.488 259 M N 0.322 119.998 119.600 0.126 0.000 2.263 259 M HA 0.281 4.761 4.480 0.000 0.000 0.295 259 M C -1.787 174.437 176.300 -0.128 0.000 1.028 259 M CA -0.724 54.471 55.300 -0.175 0.000 0.921 259 M CB 2.211 34.565 32.600 -0.410 0.000 1.601 259 M HN -0.281 nan 8.290 nan 0.000 0.440 260 F N 5.479 125.275 119.950 -0.258 0.000 2.391 260 F HA 0.589 5.116 4.527 0.000 0.000 0.359 260 F C -1.182 174.498 175.800 -0.201 0.000 1.122 260 F CA -0.377 57.514 58.000 -0.182 0.000 1.120 260 F CB 0.934 39.867 39.000 -0.111 0.000 1.142 260 F HN 0.245 nan 8.300 nan 0.000 0.483 261 V N 7.593 127.010 119.914 -0.829 0.000 2.448 261 V HA 0.375 4.495 4.120 0.000 0.000 0.295 261 V C -0.301 175.299 176.094 -0.822 0.000 1.025 261 V CA -0.877 61.033 62.300 -0.651 0.000 0.859 261 V CB 1.799 33.344 31.823 -0.462 0.000 0.988 261 V HN 0.571 nan 8.190 nan 0.000 0.431 262 L N 5.417 126.297 121.223 -0.572 0.000 2.296 262 L HA 0.496 4.836 4.340 0.000 0.000 0.286 262 L C -0.988 175.658 176.870 -0.374 0.000 1.023 262 L CA -0.754 53.817 54.840 -0.449 0.000 0.812 262 L CB 1.679 43.556 42.059 -0.303 0.000 1.223 262 L HN 0.439 nan 8.230 nan 0.000 0.421 263 L N 5.729 126.748 121.223 -0.339 0.000 2.264 263 L HA 0.424 4.764 4.340 0.000 0.000 0.287 263 L C -0.386 176.363 176.870 -0.203 0.000 1.039 263 L CA 0.254 54.911 54.840 -0.306 0.000 0.829 263 L CB 0.962 42.821 42.059 -0.332 0.000 1.211 263 L HN 0.397 nan 8.230 nan 0.000 0.427 264 L N 6.664 127.781 121.223 -0.177 0.000 2.313 264 L HA 0.574 4.914 4.340 0.000 0.000 0.283 264 L C -2.004 174.844 176.870 -0.038 0.000 1.013 264 L CA -1.799 52.982 54.840 -0.098 0.000 0.816 264 L CB 1.792 43.775 42.059 -0.126 0.000 1.236 264 L HN 0.377 nan 8.230 nan 0.000 0.419 265 P HA 0.232 nan 4.420 nan 0.000 0.272 265 P C -2.613 174.703 177.300 0.027 0.000 1.240 265 P CA -1.123 61.976 63.100 -0.001 0.000 0.791 265 P CB -0.107 31.592 31.700 -0.003 0.000 0.978 280 I N -0.139 120.453 120.570 0.038 0.000 2.530 280 I HA -0.172 3.998 4.170 0.000 0.000 0.257 280 I C 1.927 178.072 176.117 0.047 0.000 1.179 280 I CA 2.480 63.789 61.300 0.015 0.000 1.440 280 I CB -0.886 37.122 38.000 0.014 0.000 1.087 280 I HN 0.481 nan 8.210 nan 0.000 0.440 281 E N -0.462 119.768 120.200 0.050 0.000 2.150 281 E HA -0.136 4.214 4.350 0.000 0.000 0.193 281 E C 2.102 178.737 176.600 0.058 0.000 0.985 281 E CA 1.228 57.658 56.400 0.049 0.000 0.814 281 E CB -0.038 29.682 29.700 0.033 0.000 0.752 281 E HN 0.775 nan 8.360 nan 0.000 0.466 282 M N -0.083 119.549 119.600 0.054 0.000 2.428 282 M HA 0.188 4.668 4.480 0.000 0.000 0.239 282 M C 0.277 176.690 176.300 0.188 0.000 1.121 282 M CA -0.144 55.183 55.300 0.045 0.000 1.019 282 M CB 0.694 33.227 32.600 -0.111 0.000 1.485 282 M HN -0.044 nan 8.290 nan 0.000 0.484 283 A N 1.003 123.957 122.820 0.222 0.000 2.362 283 A HA 0.165 4.485 4.320 0.000 0.000 0.276 283 A C 0.440 178.115 177.584 0.151 0.000 1.153 283 A CA -0.372 51.799 52.037 0.223 0.000 0.813 283 A CB 0.253 19.299 19.000 0.075 0.000 1.081 283 A HN 0.251 nan 8.150 nan 0.000 0.507 284 D N 1.060 121.521 120.400 0.101 0.000 2.249 284 D HA 0.103 4.743 4.640 0.000 0.000 0.205 284 D C 0.111 176.556 176.300 0.242 0.000 0.962 284 D CA 1.074 55.150 54.000 0.125 0.000 0.860 284 D CB 0.321 40.895 40.800 -0.377 0.000 0.955 284 D HN 0.462 nan 8.370 nan 0.000 0.505 285 L N 0.480 121.723 121.223 0.035 0.000 2.513 285 L HA 0.301 4.641 4.340 0.000 0.000 0.261 285 L C -1.796 175.006 176.870 -0.112 0.000 0.945 285 L CA -0.574 54.281 54.840 0.025 0.000 0.848 285 L CB 2.665 44.729 42.059 0.009 0.000 1.334 285 L HN -0.388 nan 8.230 nan 0.000 0.407 286 V N 3.555 123.401 119.914 -0.113 0.000 2.409 286 V HA 0.694 4.814 4.120 0.000 0.000 0.291 286 V C 0.075 176.062 176.094 -0.179 0.000 1.020 286 V CA -0.409 61.770 62.300 -0.201 0.000 0.848 286 V CB 1.576 33.246 31.823 -0.254 0.000 0.990 286 V HN 0.791 nan 8.190 nan 0.000 0.430 287 A N 5.124 127.802 122.820 -0.237 0.000 2.256 287 A HA 0.712 5.032 4.320 0.000 0.000 0.317 287 A C -0.455 177.017 177.584 -0.187 0.000 1.318 287 A CA -0.450 51.453 52.037 -0.224 0.000 0.894 287 A CB 0.893 19.674 19.000 -0.365 0.000 1.165 287 A HN 0.661 nan 8.150 nan 0.000 0.525 288 V N 4.361 124.214 119.914 -0.100 0.000 2.372 288 V HA 0.246 4.366 4.120 0.000 0.000 0.261 288 V C 1.144 177.202 176.094 -0.060 0.000 1.055 288 V CA 0.199 62.471 62.300 -0.047 0.000 0.930 288 V CB 0.212 32.053 31.823 0.030 0.000 1.031 288 V HN 1.033 nan 8.190 nan 0.000 0.479 289 T N 1.897 116.404 114.554 -0.079 0.000 2.732 289 T HA 0.350 4.700 4.350 0.000 0.000 0.287 289 T C 0.446 175.132 174.700 -0.024 0.000 0.993 289 T CA -0.688 61.372 62.100 -0.068 0.000 0.966 289 T CB 0.301 69.114 68.868 -0.091 0.000 1.047 289 T HN 0.696 nan 8.240 nan 0.000 0.527 290 K N -0.713 119.682 120.400 -0.008 0.000 3.077 290 K HA -0.146 4.174 4.320 0.000 0.000 0.264 290 K C 0.401 177.005 176.600 0.008 0.000 1.008 290 K CA 0.627 56.916 56.287 0.004 0.000 0.740 290 K CB -2.077 30.424 32.500 0.002 0.000 1.273 290 K HN 0.564 nan 8.250 nan 0.000 0.477 291 S N 1.293 116.999 115.700 0.010 0.000 2.930 291 S HA 0.037 4.507 4.470 0.000 0.000 0.257 291 S C -0.239 174.371 174.600 0.017 0.000 1.208 291 S CA -0.054 58.154 58.200 0.013 0.000 1.233 291 S CB -0.266 62.942 63.200 0.014 0.000 0.900 291 S HN 0.445 nan 8.310 nan 0.000 0.472 292 D N -1.663 118.746 120.400 0.016 0.000 2.490 292 D HA 0.738 5.378 4.640 0.000 0.000 0.232 292 D C 0.968 177.275 176.300 0.012 0.000 1.053 292 D CA -0.192 53.818 54.000 0.016 0.000 0.914 292 D CB 0.753 41.565 40.800 0.019 0.000 1.431 292 D HN 0.102 nan 8.370 nan 0.000 0.483 293 G N 0.610 109.417 108.800 0.011 0.000 2.596 293 G HA2 -0.317 3.643 3.960 0.000 0.000 0.304 293 G HA3 -0.317 3.643 3.960 0.000 0.000 0.304 293 G C 0.792 175.696 174.900 0.007 0.000 1.189 293 G CA 1.060 46.165 45.100 0.009 0.000 0.986 293 G HN 1.179 nan 8.290 nan 0.000 0.548 294 D N -0.371 120.033 120.400 0.006 0.000 2.363 294 D HA 0.687 5.327 4.640 0.000 0.000 0.214 294 D C 2.078 178.381 176.300 0.004 0.000 1.093 294 D CA 1.370 55.373 54.000 0.004 0.000 0.837 294 D CB -0.081 40.721 40.800 0.003 0.000 0.948 294 D HN 1.796 nan 8.370 nan 0.000 0.507 295 L N -0.173 121.053 121.223 0.005 0.000 2.791 295 L HA 0.607 4.947 4.340 0.000 0.000 0.239 295 L C 1.953 178.827 176.870 0.006 0.000 1.203 295 L CA -0.024 54.819 54.840 0.005 0.000 1.002 295 L CB -1.240 40.823 42.059 0.005 0.000 1.295 295 L HN 0.478 nan 8.230 nan 0.000 0.504 296 I N -1.615 118.959 120.570 0.006 0.000 2.270 296 I HA -0.099 4.071 4.170 0.000 0.000 0.239 296 I C 2.440 178.560 176.117 0.005 0.000 1.080 296 I CA 0.938 62.242 61.300 0.007 0.000 1.383 296 I CB -0.216 37.789 38.000 0.009 0.000 1.097 296 I HN 0.203 nan 8.210 nan 0.000 0.420 297 V N 1.972 121.887 119.914 0.002 0.000 2.282 297 V HA -0.198 3.922 4.120 0.000 0.000 0.249 297 V C -0.247 175.845 176.094 -0.004 0.000 1.057 297 V CA 2.397 64.696 62.300 -0.001 0.000 1.032 297 V CB -1.926 29.896 31.823 -0.002 0.000 0.645 297 V HN 0.336 nan 8.190 nan 0.000 0.447 298 P HA -0.034 nan 4.420 nan 0.000 0.217 298 P C 1.579 178.876 177.300 -0.004 0.000 1.151 298 P CA 1.630 64.725 63.100 -0.008 0.000 0.828 298 P CB -0.135 31.561 31.700 -0.006 0.000 0.788 299 A N -0.021 122.802 122.820 0.005 0.000 1.969 299 A HA -0.155 4.165 4.320 0.000 0.000 0.218 299 A C 2.250 179.844 177.584 0.016 0.000 1.169 299 A CA 1.188 53.234 52.037 0.015 0.000 0.635 299 A CB -0.883 18.126 19.000 0.014 0.000 0.810 299 A HN 0.050 nan 8.150 nan 0.000 0.445 300 R N -1.059 119.446 120.500 0.008 0.000 2.073 300 R HA -0.085 4.255 4.340 0.000 0.000 0.229 300 R C 2.775 179.073 176.300 -0.003 0.000 1.120 300 R CA 1.407 57.511 56.100 0.006 0.000 0.967 300 R CB -0.311 29.991 30.300 0.003 0.000 0.862 300 R HN 0.540 nan 8.270 nan 0.000 0.436 301 R N 0.926 121.418 120.500 -0.014 0.000 2.066 301 R HA -0.050 4.290 4.340 0.000 0.000 0.232 301 R C 2.486 178.751 176.300 -0.059 0.000 1.131 301 R CA 1.729 57.809 56.100 -0.033 0.000 0.955 301 R CB -1.965 28.314 30.300 -0.034 0.000 0.851 301 R HN 0.327 nan 8.270 nan 0.000 0.432 302 I N 0.671 121.207 120.570 -0.056 0.000 2.286 302 I HA -0.203 3.967 4.170 0.000 0.000 0.248 302 I C 2.476 178.565 176.117 -0.047 0.000 1.115 302 I CA 2.504 63.742 61.300 -0.104 0.000 1.392 302 I CB -1.103 36.889 38.000 -0.013 0.000 1.065 302 I HN 0.659 nan 8.210 nan 0.000 0.418 303 Q N 0.365 120.194 119.800 0.049 0.000 2.050 303 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 303 Q C 2.495 178.529 176.000 0.058 0.000 0.980 303 Q CA 1.911 57.771 55.803 0.095 0.000 0.840 303 Q CB -0.230 28.540 28.738 0.054 0.000 0.898 303 Q HN 0.778 nan 8.270 nan 0.000 0.424 304 A N 0.655 123.477 122.820 0.003 0.000 1.902 304 A HA -0.206 4.114 4.320 0.000 0.000 0.217 304 A C 2.073 179.636 177.584 -0.035 0.000 1.181 304 A CA 2.075 54.105 52.037 -0.012 0.000 0.623 304 A CB -1.179 17.807 19.000 -0.023 0.000 0.818 304 A HN 0.644 nan 8.150 nan 0.000 0.443 305 E N -1.108 119.030 120.200 -0.103 0.000 2.077 305 E HA -0.228 4.122 4.350 0.000 0.000 0.193 305 E C 1.824 178.334 176.600 -0.150 0.000 0.989 305 E CA 1.576 57.869 56.400 -0.179 0.000 0.800 305 E CB -0.986 28.521 29.700 -0.321 0.000 0.746 305 E HN 0.787 nan 8.360 nan 0.000 0.452 306 Y N 0.335 120.628 120.300 -0.012 0.000 2.263 306 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 306 Y C 2.690 178.583 175.900 -0.012 0.000 1.130 306 Y CA 0.874 58.967 58.100 -0.011 0.000 1.179 306 Y CB -0.541 37.910 38.460 -0.015 0.000 0.998 306 Y HN 0.140 nan 8.280 nan 0.000 0.532 307 V N -0.207 119.783 119.914 0.127 0.000 2.332 307 V HA -0.329 3.791 4.120 0.000 0.000 0.248 307 V C 2.668 178.785 176.094 0.038 0.000 1.055 307 V CA 2.145 64.481 62.300 0.060 0.000 1.038 307 V CB -1.441 30.400 31.823 0.030 0.000 0.651 307 V HN 0.573 nan 8.190 nan 0.000 0.450 308 S N 0.047 115.761 115.700 0.022 0.000 2.356 308 S HA -0.169 4.301 4.470 0.000 0.000 0.223 308 S C 2.153 176.764 174.600 0.018 0.000 1.032 308 S CA 2.069 60.273 58.200 0.007 0.000 1.005 308 S CB -0.561 62.630 63.200 -0.015 0.000 0.867 308 S HN 0.569 nan 8.310 nan 0.000 0.449 309 A N 1.063 123.906 122.820 0.038 0.000 1.883 309 A HA 0.039 4.359 4.320 0.000 0.000 0.217 309 A C 2.265 179.883 177.584 0.057 0.000 1.186 309 A CA 1.573 53.643 52.037 0.056 0.000 0.624 309 A CB -0.718 18.346 19.000 0.107 0.000 0.822 309 A HN 0.545 nan 8.150 nan 0.000 0.444 310 L N -0.731 120.532 121.223 0.066 0.000 2.083 310 L HA -0.189 4.151 4.340 0.000 0.000 0.209 310 L C 2.425 179.311 176.870 0.026 0.000 1.083 310 L CA 1.523 56.391 54.840 0.047 0.000 0.752 310 L CB -0.467 41.616 42.059 0.040 0.000 0.899 310 L HN 0.336 nan 8.230 nan 0.000 0.433 311 K N 0.280 120.691 120.400 0.019 0.000 2.360 311 K HA -0.085 4.235 4.320 0.000 0.000 0.201 311 K C 0.824 177.430 176.600 0.010 0.000 1.046 311 K CA 0.923 57.215 56.287 0.008 0.000 0.940 311 K CB -0.010 32.491 32.500 0.003 0.000 0.748 311 K HN 0.335 nan 8.250 nan 0.000 0.465 312 L N 1.191 122.423 121.223 0.015 0.000 3.186 312 L HA 0.291 4.631 4.340 0.000 0.000 0.292 312 L C -0.826 176.056 176.870 0.020 0.000 1.303 312 L CA -0.421 54.427 54.840 0.014 0.000 0.940 312 L CB 0.591 42.656 42.059 0.011 0.000 1.358 312 L HN -0.031 nan 8.230 nan 0.000 0.581 313 L N 0.290 121.527 121.223 0.023 0.000 2.341 313 L HA 0.758 5.098 4.340 0.000 0.000 0.267 313 L C 0.566 177.453 176.870 0.028 0.000 1.009 313 L CA -0.184 54.674 54.840 0.029 0.000 0.819 313 L CB 1.463 43.545 42.059 0.038 0.000 1.323 313 L HN 0.231 nan 8.230 nan 0.000 0.425 314 R N 2.679 123.197 120.500 0.030 0.000 2.351 314 R HA 0.587 4.927 4.340 0.000 0.000 0.318 314 R C 0.022 176.346 176.300 0.041 0.000 1.055 314 R CA 0.113 56.231 56.100 0.030 0.000 0.968 314 R CB -1.080 29.236 30.300 0.027 0.000 0.974 314 R HN 0.779 nan 8.270 nan 0.000 0.439 315 K N 2.218 122.643 120.400 0.041 0.000 2.472 315 K HA 0.044 4.364 4.320 0.000 0.000 0.280 315 K C 0.814 177.454 176.600 0.066 0.000 1.028 315 K CA 0.598 56.918 56.287 0.055 0.000 1.045 315 K CB 0.024 32.552 32.500 0.047 0.000 0.902 315 K HN 0.839 nan 8.250 nan 0.000 0.478 316 R N 0.262 120.818 120.500 0.093 0.000 2.254 316 R HA 0.076 4.416 4.340 0.000 0.000 0.195 316 R C 0.485 176.851 176.300 0.111 0.000 0.957 316 R CA 0.649 56.809 56.100 0.099 0.000 1.024 316 R CB 0.628 31.001 30.300 0.121 0.000 0.952 316 R HN 0.630 nan 8.270 nan 0.000 0.484 317 S N -1.329 114.449 115.700 0.130 0.000 2.548 317 S HA 0.343 4.813 4.470 0.000 0.000 0.286 317 S C 0.404 175.062 174.600 0.096 0.000 1.098 317 S CA -0.271 58.005 58.200 0.127 0.000 0.930 317 S CB 1.908 65.232 63.200 0.206 0.000 1.070 317 S HN 0.190 nan 8.310 nan 0.000 0.480 318 Q N 1.700 121.541 119.800 0.068 0.000 2.424 318 Q HA 0.177 4.517 4.340 0.000 0.000 0.204 318 Q C 1.609 177.641 176.000 0.054 0.000 0.933 318 Q CA 1.465 57.298 55.803 0.049 0.000 0.929 318 Q CB -0.597 28.159 28.738 0.030 0.000 1.037 318 Q HN 1.424 nan 8.270 nan 0.000 0.511 319 V N -6.619 113.345 119.914 0.083 0.000 3.612 319 V HA 0.379 4.499 4.120 0.000 0.000 0.268 319 V C 0.600 176.815 176.094 0.201 0.000 1.365 319 V CA -0.423 61.937 62.300 0.100 0.000 1.044 319 V CB 0.025 31.884 31.823 0.061 0.000 0.820 319 V HN 0.631 nan 8.190 nan 0.000 0.444 320 W N 2.040 123.347 121.300 0.011 0.000 2.656 320 W HA 0.727 5.387 4.660 0.000 0.000 0.327 320 W C -0.650 175.920 176.519 0.086 0.000 1.041 320 W CA -0.320 57.063 57.345 0.063 0.000 1.229 320 W CB 2.148 31.680 29.460 0.121 0.000 1.397 320 W HN 0.116 nan 8.180 nan 0.000 0.479 321 K N 6.318 126.409 120.400 -0.514 0.000 2.316 321 K HA 0.482 4.802 4.320 0.000 0.000 0.267 321 K C -2.792 173.420 176.600 -0.647 0.000 1.025 321 K CA -1.557 54.485 56.287 -0.409 0.000 0.896 321 K CB 0.678 33.001 32.500 -0.295 0.000 1.124 321 K HN 0.277 nan 8.250 nan 0.000 0.451 322 P HA 0.021 nan 4.420 nan 0.000 0.261 322 P C -0.625 176.611 177.300 -0.107 0.000 1.183 322 P CA 0.084 63.170 63.100 -0.023 0.000 0.761 322 P CB 0.504 32.265 31.700 0.102 0.000 0.785 323 K N 2.075 122.439 120.400 -0.060 0.000 2.118 323 K HA 0.486 4.806 4.320 0.000 0.000 0.254 323 K C -0.610 175.984 176.600 -0.011 0.000 0.961 323 K CA -0.907 55.343 56.287 -0.062 0.000 0.876 323 K CB 1.497 33.961 32.500 -0.059 0.000 1.077 323 K HN 0.092 nan 8.250 nan 0.000 0.440 324 V N 4.038 123.944 119.914 -0.012 0.000 2.326 324 V HA 0.371 4.491 4.120 0.000 0.000 0.281 324 V C 0.217 176.312 176.094 0.003 0.000 1.015 324 V CA -0.829 61.469 62.300 -0.004 0.000 0.823 324 V CB 0.409 32.257 31.823 0.042 0.000 1.009 324 V HN 0.694 nan 8.190 nan 0.000 0.436 325 I N 1.913 122.477 120.570 -0.009 0.000 2.863 325 I HA 0.768 4.938 4.170 0.000 0.000 0.311 325 I C -0.271 175.840 176.117 -0.010 0.000 1.026 325 I CA -1.139 60.161 61.300 0.001 0.000 1.077 325 I CB 2.049 40.058 38.000 0.015 0.000 1.262 325 I HN 0.355 nan 8.210 nan 0.000 0.461 326 R N 4.100 124.602 120.500 0.004 0.000 2.445 326 R HA 0.705 5.045 4.340 0.000 0.000 0.308 326 R C -0.770 175.533 176.300 0.005 0.000 0.961 326 R CA -0.657 55.443 56.100 0.001 0.000 0.862 326 R CB 2.055 32.363 30.300 0.013 0.000 1.144 326 R HN 0.760 nan 8.270 nan 0.000 0.447 327 I N -1.976 118.587 120.570 -0.012 0.000 2.892 327 I HA 0.621 4.791 4.170 0.000 0.000 0.306 327 I C -0.643 175.488 176.117 0.025 0.000 1.078 327 I CA -0.686 60.622 61.300 0.014 0.000 1.032 327 I CB 2.571 40.567 38.000 -0.007 0.000 1.229 327 I HN 0.346 nan 8.210 nan 0.000 0.435 328 S N 2.811 118.545 115.700 0.058 0.000 2.746 328 S HA 0.640 5.110 4.470 0.000 0.000 0.273 328 S C 0.474 175.123 174.600 0.082 0.000 1.172 328 S CA -0.090 58.143 58.200 0.056 0.000 1.116 328 S CB 1.363 64.589 63.200 0.043 0.000 1.057 328 S HN 0.904 nan 8.310 nan 0.000 0.483 329 A N 3.792 126.670 122.820 0.097 0.000 2.209 329 A HA 0.174 4.494 4.320 0.000 0.000 0.212 329 A C 2.106 179.730 177.584 0.067 0.000 1.158 329 A CA 1.291 53.396 52.037 0.113 0.000 0.742 329 A CB -0.390 18.694 19.000 0.140 0.000 0.790 329 A HN 0.885 nan 8.150 nan 0.000 0.472 330 R N -0.229 120.301 120.500 0.051 0.000 2.103 330 R HA 0.085 4.425 4.340 0.000 0.000 0.212 330 R C 2.388 178.708 176.300 0.034 0.000 1.107 330 R CA 1.717 57.838 56.100 0.035 0.000 1.025 330 R CB -1.308 29.009 30.300 0.028 0.000 0.929 330 R HN 0.886 nan 8.270 nan 0.000 0.456 331 S N -2.148 113.575 115.700 0.038 0.000 2.524 331 S HA 0.354 4.824 4.470 0.000 0.000 0.216 331 S C 1.849 176.476 174.600 0.045 0.000 0.987 331 S CA 1.045 59.266 58.200 0.036 0.000 0.909 331 S CB 0.548 63.768 63.200 0.033 0.000 0.781 331 S HN 1.721 nan 8.310 nan 0.000 0.521 332 G N 1.172 110.007 108.800 0.058 0.000 2.199 332 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 332 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 332 G C -0.135 174.816 174.900 0.086 0.000 0.982 332 G CA 0.233 45.376 45.100 0.073 0.000 0.632 332 G HN 0.697 nan 8.290 nan 0.000 0.529 333 E N 0.743 120.986 120.200 0.072 0.000 2.608 333 E HA 0.297 4.647 4.350 0.000 0.000 0.259 333 E C 1.673 178.325 176.600 0.086 0.000 0.951 333 E CA 1.280 57.721 56.400 0.069 0.000 0.945 333 E CB -0.341 29.389 29.700 0.051 0.000 0.916 333 E HN 1.540 nan 8.360 nan 0.000 0.477 334 G N 4.555 113.410 108.800 0.091 0.000 2.228 334 G HA2 -0.328 3.632 3.960 0.000 0.000 0.270 334 G HA3 -0.328 3.632 3.960 0.000 0.000 0.270 334 G C 0.921 175.915 174.900 0.158 0.000 0.976 334 G CA 0.610 45.773 45.100 0.105 0.000 0.636 334 G HN 0.653 nan 8.290 nan 0.000 0.542 335 I N 0.652 121.337 120.570 0.191 0.000 2.226 335 I HA -0.152 4.018 4.170 0.000 0.000 0.245 335 I C 2.770 179.088 176.117 0.334 0.000 1.100 335 I CA 1.837 63.311 61.300 0.289 0.000 1.374 335 I CB -0.518 37.653 38.000 0.285 0.000 1.057 335 I HN 0.271 nan 8.210 nan 0.000 0.413 336 S N 0.353 116.205 115.700 0.253 0.000 2.371 336 S HA -0.160 4.310 4.470 0.000 0.000 0.224 336 S C 2.331 177.102 174.600 0.285 0.000 1.029 336 S CA 1.522 59.887 58.200 0.274 0.000 0.978 336 S CB -0.335 62.978 63.200 0.188 0.000 0.833 336 S HN 0.617 nan 8.310 nan 0.000 0.466 337 E N 1.211 121.539 120.200 0.213 0.000 2.150 337 E HA -0.060 4.290 4.350 0.000 0.000 0.193 337 E C 1.726 178.454 176.600 0.213 0.000 0.985 337 E CA 1.380 57.886 56.400 0.177 0.000 0.814 337 E CB -0.691 29.085 29.700 0.127 0.000 0.752 337 E HN 0.633 nan 8.360 nan 0.000 0.466 338 M N -1.236 118.521 119.600 0.261 0.000 2.077 338 M HA -0.037 4.443 4.480 0.000 0.000 0.261 338 M C 2.424 178.977 176.300 0.423 0.000 1.070 338 M CA 2.073 57.542 55.300 0.282 0.000 1.125 338 M CB -0.204 32.551 32.600 0.258 0.000 1.339 338 M HN 0.681 nan 8.290 nan 0.000 0.409 339 W N 1.583 123.082 121.300 0.332 0.000 2.325 339 W HA -0.265 4.395 4.660 -0.000 0.000 0.299 339 W C 1.247 177.915 176.519 0.249 0.000 1.215 339 W CA 1.507 59.073 57.345 0.368 0.000 1.244 339 W CB -0.216 29.439 29.460 0.326 0.000 1.140 339 W HN 0.357 nan 8.180 nan 0.000 0.523 340 D N 0.546 121.034 120.400 0.147 0.000 2.117 340 D HA -0.139 4.501 4.640 0.000 0.000 0.198 340 D C 2.443 178.759 176.300 0.027 0.000 0.982 340 D CA 2.451 56.444 54.000 -0.013 0.000 0.828 340 D CB -0.538 40.300 40.800 0.064 0.000 0.967 340 D HN 0.264 nan 8.370 nan 0.000 0.464 341 K N 0.853 121.345 120.400 0.153 0.000 2.211 341 K HA -0.030 4.290 4.320 0.000 0.000 0.203 341 K C 2.062 178.800 176.600 0.230 0.000 1.050 341 K CA 0.926 57.376 56.287 0.271 0.000 0.945 341 K CB -0.779 31.926 32.500 0.341 0.000 0.732 341 K HN 0.157 nan 8.250 nan 0.000 0.451 342 M N 0.161 119.847 119.600 0.143 0.000 2.099 342 M HA -0.093 4.387 4.480 0.000 0.000 0.262 342 M C 2.361 178.625 176.300 -0.060 0.000 1.067 342 M CA 1.750 57.138 55.300 0.147 0.000 1.124 342 M CB -0.088 32.751 32.600 0.399 0.000 1.353 342 M HN 0.272 nan 8.290 nan 0.000 0.410 343 K N 0.122 120.299 120.400 -0.371 0.000 2.147 343 K HA -0.147 4.173 4.320 0.000 0.000 0.205 343 K C 1.407 177.849 176.600 -0.263 0.000 1.049 343 K CA 1.138 57.138 56.287 -0.479 0.000 0.936 343 K CB -0.171 31.972 32.500 -0.595 0.000 0.722 343 K HN 0.299 nan 8.250 nan 0.000 0.446 344 D N 0.477 120.816 120.400 -0.103 0.000 2.097 344 D HA -0.145 4.495 4.640 0.000 0.000 0.197 344 D C 1.616 177.878 176.300 -0.063 0.000 0.984 344 D CA 0.796 54.799 54.000 0.005 0.000 0.826 344 D CB -0.312 40.608 40.800 0.201 0.000 0.973 344 D HN 0.069 nan 8.370 nan 0.000 0.460 345 F N 1.735 121.443 119.950 -0.404 0.000 2.069 345 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 345 F C 2.487 178.002 175.800 -0.476 0.000 1.113 345 F CA 1.859 59.350 58.000 -0.848 0.000 1.214 345 F CB -0.260 38.044 39.000 -1.160 0.000 0.978 345 F HN -0.105 nan 8.300 nan 0.000 0.474 346 Q N 0.221 119.827 119.800 -0.324 0.000 2.045 346 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 346 Q C 1.904 177.667 176.000 -0.395 0.000 0.991 346 Q CA 2.346 57.844 55.803 -0.508 0.000 0.851 346 Q CB -0.374 27.810 28.738 -0.924 0.000 0.911 346 Q HN 0.438 nan 8.270 nan 0.000 0.418 347 D N 0.349 120.566 120.400 -0.305 0.000 2.104 347 D HA -0.166 4.474 4.640 0.000 0.000 0.194 347 D C 2.065 178.255 176.300 -0.183 0.000 0.994 347 D CA 1.069 54.945 54.000 -0.206 0.000 0.830 347 D CB -0.325 40.387 40.800 -0.146 0.000 0.959 347 D HN 0.310 nan 8.370 nan 0.000 0.452 348 L N 0.015 121.119 121.223 -0.197 0.000 2.017 348 L HA -0.152 4.188 4.340 0.000 0.000 0.208 348 L C 2.488 179.221 176.870 -0.228 0.000 1.073 348 L CA 0.756 55.500 54.840 -0.159 0.000 0.745 348 L CB -0.322 41.691 42.059 -0.076 0.000 0.894 348 L HN 0.037 nan 8.230 nan 0.000 0.432 349 M N -0.550 118.811 119.600 -0.399 0.000 2.159 349 M HA -0.160 4.320 4.480 0.000 0.000 0.263 349 M C 2.300 178.471 176.300 -0.215 0.000 1.063 349 M CA 1.740 56.812 55.300 -0.380 0.000 1.110 349 M CB -0.983 31.262 32.600 -0.591 0.000 1.374 349 M HN 0.234 nan 8.290 nan 0.000 0.411 350 L N -0.320 120.786 121.223 -0.195 0.000 1.973 350 L HA -0.127 4.213 4.340 0.000 0.000 0.208 350 L C 2.789 179.603 176.870 -0.094 0.000 1.073 350 L CA 1.240 56.006 54.840 -0.124 0.000 0.746 350 L CB -1.076 40.910 42.059 -0.120 0.000 0.891 350 L HN 0.247 nan 8.230 nan 0.000 0.433 351 A N 0.359 123.123 122.820 -0.094 0.000 1.903 351 A HA -0.288 4.032 4.320 0.000 0.000 0.219 351 A C 2.478 180.029 177.584 -0.055 0.000 1.191 351 A CA 2.578 54.575 52.037 -0.066 0.000 0.638 351 A CB -0.970 17.994 19.000 -0.061 0.000 0.823 351 A HN 0.568 nan 8.150 nan 0.000 0.451 352 S N -2.061 113.600 115.700 -0.066 0.000 2.481 352 S HA 0.306 4.776 4.470 0.000 0.000 0.231 352 S C 1.614 176.189 174.600 -0.042 0.000 0.996 352 S CA 1.267 59.437 58.200 -0.049 0.000 0.942 352 S CB -0.443 62.725 63.200 -0.053 0.000 0.768 352 S HN 2.078 nan 8.310 nan 0.000 0.520 353 G N 0.949 109.718 108.800 -0.050 0.000 2.176 353 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 353 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 353 G C 0.546 175.427 174.900 -0.032 0.000 0.979 353 G CA 0.433 45.512 45.100 -0.035 0.000 0.641 353 G HN 0.561 nan 8.290 nan 0.000 0.530 354 E N -0.588 119.582 120.200 -0.050 0.000 2.204 354 E HA 0.092 4.442 4.350 0.000 0.000 0.194 354 E C 2.499 179.079 176.600 -0.034 0.000 0.989 354 E CA 0.978 57.353 56.400 -0.041 0.000 0.824 354 E CB 0.050 29.715 29.700 -0.058 0.000 0.756 354 E HN 0.593 nan 8.360 nan 0.000 0.477 355 L N 0.899 122.088 121.223 -0.056 0.000 2.027 355 L HA -0.171 4.169 4.340 0.000 0.000 0.206 355 L C 2.606 179.488 176.870 0.021 0.000 1.074 355 L CA 1.888 56.717 54.840 -0.018 0.000 0.745 355 L CB -0.428 41.605 42.059 -0.043 0.000 0.898 355 L HN 0.208 nan 8.230 nan 0.000 0.433 356 T N -2.647 111.914 114.554 0.011 0.000 2.821 356 T HA -0.057 4.293 4.350 0.000 0.000 0.267 356 T C 1.876 176.596 174.700 0.033 0.000 1.046 356 T CA 0.817 62.934 62.100 0.028 0.000 1.139 356 T CB -0.710 68.170 68.868 0.020 0.000 0.871 356 T HN 0.391 nan 8.240 nan 0.000 0.454 357 A N 2.073 124.906 122.820 0.022 0.000 1.877 357 A HA -0.049 4.271 4.320 0.000 0.000 0.216 357 A C 2.412 180.017 177.584 0.036 0.000 1.186 357 A CA 1.875 53.927 52.037 0.024 0.000 0.620 357 A CB -0.735 18.274 19.000 0.015 0.000 0.822 357 A HN 0.551 nan 8.150 nan 0.000 0.443 358 K N -0.626 119.799 120.400 0.041 0.000 2.057 358 K HA -0.131 4.189 4.320 0.000 0.000 0.207 358 K C 2.367 179.007 176.600 0.065 0.000 1.049 358 K CA 1.303 57.622 56.287 0.055 0.000 0.931 358 K CB -0.168 32.372 32.500 0.067 0.000 0.714 358 K HN 0.421 nan 8.250 nan 0.000 0.440 359 R N 0.120 120.663 120.500 0.071 0.000 2.073 359 R HA -0.080 4.260 4.340 0.000 0.000 0.234 359 R C 2.472 178.828 176.300 0.093 0.000 1.134 359 R CA 1.578 57.730 56.100 0.087 0.000 0.952 359 R CB -0.185 30.172 30.300 0.095 0.000 0.850 359 R HN 0.165 nan 8.270 nan 0.000 0.433 360 R N 0.529 121.074 120.500 0.076 0.000 2.127 360 R HA -0.164 4.176 4.340 0.000 0.000 0.238 360 R C 2.273 178.616 176.300 0.071 0.000 1.134 360 R CA 1.454 57.597 56.100 0.071 0.000 0.975 360 R CB -0.145 30.185 30.300 0.051 0.000 0.865 360 R HN 0.140 nan 8.270 nan 0.000 0.447 361 K N 0.904 121.342 120.400 0.064 0.000 2.057 361 K HA -0.174 4.146 4.320 0.000 0.000 0.206 361 K C 1.969 178.619 176.600 0.083 0.000 1.050 361 K CA 1.398 57.721 56.287 0.060 0.000 0.935 361 K CB 0.152 32.679 32.500 0.045 0.000 0.715 361 K HN 0.180 nan 8.250 nan 0.000 0.439 362 Q N 0.088 119.945 119.800 0.094 0.000 2.119 362 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 362 Q C 2.197 178.314 176.000 0.195 0.000 0.972 362 Q CA 1.468 57.340 55.803 0.115 0.000 0.847 362 Q CB 0.062 28.852 28.738 0.086 0.000 0.903 362 Q HN 0.413 nan 8.270 nan 0.000 0.433 363 Q N 0.638 120.559 119.800 0.201 0.000 2.084 363 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 363 Q C 1.934 178.054 176.000 0.199 0.000 0.978 363 Q CA 1.170 57.131 55.803 0.264 0.000 0.844 363 Q CB 0.060 28.909 28.738 0.184 0.000 0.898 363 Q HN 0.224 nan 8.270 nan 0.000 0.426 364 K N -0.071 120.414 120.400 0.141 0.000 2.032 364 K HA -0.142 4.178 4.320 0.000 0.000 0.209 364 K C 2.103 178.813 176.600 0.184 0.000 1.048 364 K CA 1.470 57.831 56.287 0.123 0.000 0.927 364 K CB -0.195 32.351 32.500 0.077 0.000 0.712 364 K HN 0.053 nan 8.250 nan 0.000 0.441 365 V N 0.323 120.352 119.914 0.192 0.000 2.343 365 V HA -0.236 3.884 4.120 0.000 0.000 0.247 365 V C 1.972 178.237 176.094 0.285 0.000 1.051 365 V CA 1.695 64.130 62.300 0.226 0.000 1.036 365 V CB -0.522 31.398 31.823 0.162 0.000 0.654 365 V HN 0.489 nan 8.190 nan 0.000 0.451 366 W N 0.318 121.656 121.300 0.062 0.000 2.378 366 W HA -0.148 4.512 4.660 0.000 0.000 0.313 366 W C 2.368 178.898 176.519 0.018 0.000 1.197 366 W CA 1.565 58.925 57.345 0.027 0.000 1.304 366 W CB -0.488 28.980 29.460 0.013 0.000 1.148 366 W HN 0.126 nan 8.180 nan 0.000 0.494 367 M N -0.473 119.083 119.600 -0.074 0.000 2.117 367 M HA -0.233 4.247 4.480 0.000 0.000 0.262 367 M C 2.116 178.381 176.300 -0.058 0.000 1.065 367 M CA 1.613 56.786 55.300 -0.211 0.000 1.114 367 M CB -2.183 30.333 32.600 -0.140 0.000 1.361 367 M HN 0.386 nan 8.290 nan 0.000 0.408 368 W N 2.031 123.293 121.300 -0.064 0.000 2.358 368 W HA -0.239 4.421 4.660 -0.000 0.000 0.303 368 W C 1.489 177.986 176.519 -0.038 0.000 1.208 368 W CA 1.422 58.738 57.345 -0.048 0.000 1.274 368 W CB -0.380 29.065 29.460 -0.025 0.000 1.138 368 W HN 0.313 nan 8.180 nan 0.000 0.515 369 N N 0.953 119.489 118.700 -0.274 0.000 2.188 369 N HA -0.157 4.583 4.740 0.000 0.000 0.184 369 N C 1.908 177.231 175.510 -0.311 0.000 1.018 369 N CA 1.626 54.490 53.050 -0.310 0.000 0.858 369 N CB -1.004 37.466 38.487 -0.029 0.000 0.989 369 N HN 0.275 nan 8.380 nan 0.000 0.426 370 L N 0.377 121.453 121.223 -0.244 0.000 2.056 370 L HA -0.065 4.276 4.340 0.000 0.000 0.207 370 L C 2.027 178.716 176.870 -0.303 0.000 1.078 370 L CA 0.890 55.592 54.840 -0.230 0.000 0.749 370 L CB -0.338 41.564 42.059 -0.262 0.000 0.901 370 L HN 0.088 nan 8.230 nan 0.000 0.433 371 I N -0.133 120.206 120.570 -0.384 0.000 2.202 371 I HA -0.318 3.852 4.170 0.000 0.000 0.242 371 I C 2.783 178.547 176.117 -0.588 0.000 1.091 371 I CA 1.457 62.512 61.300 -0.409 0.000 1.368 371 I CB -0.383 37.455 38.000 -0.271 0.000 1.058 371 I HN 0.381 nan 8.210 nan 0.000 0.410 372 Q N 1.357 120.572 119.800 -0.975 0.000 2.170 372 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 372 Q C 2.034 177.767 176.000 -0.445 0.000 0.976 372 Q CA 1.944 57.247 55.803 -0.834 0.000 0.858 372 Q CB -0.629 27.475 28.738 -1.057 0.000 0.907 372 Q HN 0.544 nan 8.270 nan 0.000 0.433 373 E N 1.354 121.338 120.200 -0.360 0.000 2.110 373 E HA -0.147 4.203 4.350 0.000 0.000 0.193 373 E C 1.956 178.433 176.600 -0.205 0.000 0.988 373 E CA 1.486 57.757 56.400 -0.216 0.000 0.804 373 E CB -0.850 28.756 29.700 -0.157 0.000 0.745 373 E HN 0.527 nan 8.360 nan 0.000 0.458 374 S N -0.449 115.081 115.700 -0.283 0.000 2.387 374 S HA -0.047 4.423 4.470 0.000 0.000 0.226 374 S C 2.267 176.542 174.600 -0.542 0.000 1.026 374 S CA 0.981 58.942 58.200 -0.399 0.000 0.972 374 S CB -0.069 62.888 63.200 -0.406 0.000 0.814 374 S HN 0.431 nan 8.310 nan 0.000 0.477 375 V N 2.241 121.923 119.914 -0.387 0.000 2.287 375 V HA -0.176 3.944 4.120 0.000 0.000 0.248 375 V C 2.119 178.128 176.094 -0.141 0.000 1.053 375 V CA 1.630 63.767 62.300 -0.272 0.000 1.027 375 V CB -0.691 30.983 31.823 -0.249 0.000 0.646 375 V HN 0.421 nan 8.190 nan 0.000 0.447 376 L N -0.341 120.808 121.223 -0.124 0.000 2.141 376 L HA -0.135 4.205 4.340 0.000 0.000 0.209 376 L C 2.721 179.649 176.870 0.096 0.000 1.094 376 L CA 1.380 56.223 54.840 0.004 0.000 0.763 376 L CB -0.731 41.312 42.059 -0.026 0.000 0.908 376 L HN 0.295 nan 8.230 nan 0.000 0.437 377 E N -1.275 118.960 120.200 0.059 0.000 2.047 377 E HA -0.202 4.148 4.350 0.000 0.000 0.191 377 E C 2.012 178.766 176.600 0.257 0.000 0.987 377 E CA 1.315 57.800 56.400 0.142 0.000 0.799 377 E CB -0.628 29.163 29.700 0.151 0.000 0.752 377 E HN 0.701 nan 8.360 nan 0.000 0.449 378 H N -1.652 117.473 119.070 0.091 0.000 2.353 378 H HA -0.046 4.510 4.556 0.000 0.000 0.300 378 H C 2.120 177.574 175.328 0.209 0.000 1.090 378 H CA 1.304 57.434 56.048 0.137 0.000 1.327 378 H CB -0.161 29.673 29.762 0.121 0.000 1.383 378 H HN 0.243 nan 8.280 nan 0.000 0.508 379 F N 2.456 122.470 119.950 0.108 0.000 2.039 379 F HA -0.186 4.341 4.527 0.000 0.000 0.294 379 F C 2.792 178.668 175.800 0.127 0.000 1.130 379 F CA 1.656 59.656 58.000 -0.001 0.000 1.189 379 F CB -0.172 38.708 39.000 -0.200 0.000 0.983 379 F HN -0.064 nan 8.300 nan 0.000 0.471 380 R N -0.083 120.507 120.500 0.150 0.000 2.249 380 R HA -0.127 4.213 4.340 0.000 0.000 0.230 380 R C 1.464 177.779 176.300 0.026 0.000 1.121 380 R CA 1.797 57.928 56.100 0.051 0.000 0.997 380 R CB -1.308 29.067 30.300 0.125 0.000 0.867 380 R HN 0.473 nan 8.270 nan 0.000 0.465 381 T N -3.299 111.301 114.554 0.076 0.000 3.044 381 T HA -0.016 4.334 4.350 0.000 0.000 0.250 381 T C 0.667 175.403 174.700 0.060 0.000 1.081 381 T CA -0.345 61.792 62.100 0.061 0.000 1.040 381 T CB -0.333 68.578 68.868 0.071 0.000 0.962 381 T HN 0.338 nan 8.240 nan 0.000 0.506 382 H N 3.907 122.976 119.070 -0.002 0.000 3.107 382 H HA 0.067 4.623 4.556 0.000 0.000 0.301 382 H C -1.308 173.982 175.328 -0.063 0.000 0.981 382 H CA -1.197 54.847 56.048 -0.007 0.000 1.443 382 H CB 1.349 31.174 29.762 0.104 0.000 1.479 382 H HN 0.094 nan 8.280 nan 0.000 0.564 383 P HA -0.207 nan 4.420 nan 0.000 0.216 383 P C 1.388 178.538 177.300 -0.249 0.000 1.153 383 P CA 2.193 65.103 63.100 -0.317 0.000 0.858 383 P CB -0.033 31.483 31.700 -0.307 0.000 0.789 384 T N -2.618 111.743 114.554 -0.322 0.000 2.867 384 T HA -0.060 4.290 4.350 0.000 0.000 0.268 384 T C 1.977 176.650 174.700 -0.044 0.000 1.057 384 T CA 1.138 63.170 62.100 -0.114 0.000 1.136 384 T CB -1.390 67.448 68.868 -0.049 0.000 0.874 384 T HN -0.086 nan 8.240 nan 0.000 0.466 385 V N 1.687 121.582 119.914 -0.032 0.000 2.255 385 V HA -0.040 4.080 4.120 0.000 0.000 0.243 385 V C 2.913 178.961 176.094 -0.078 0.000 1.038 385 V CA 1.867 64.093 62.300 -0.124 0.000 1.008 385 V CB -0.774 30.803 31.823 -0.410 0.000 0.645 385 V HN 0.393 nan 8.190 nan 0.000 0.449 386 R N 0.618 121.074 120.500 -0.073 0.000 2.113 386 R HA -0.252 4.088 4.340 0.000 0.000 0.244 386 R C 2.346 178.637 176.300 -0.015 0.000 1.142 386 R CA 2.576 58.653 56.100 -0.039 0.000 0.953 386 R CB -0.526 29.748 30.300 -0.044 0.000 0.860 386 R HN 0.634 nan 8.270 nan 0.000 0.438 387 E N 0.303 120.491 120.200 -0.020 0.000 2.110 387 E HA -0.197 4.153 4.350 0.000 0.000 0.193 387 E C 1.895 178.519 176.600 0.040 0.000 0.988 387 E CA 1.421 57.822 56.400 0.002 0.000 0.804 387 E CB -0.436 29.259 29.700 -0.009 0.000 0.745 387 E HN 0.480 nan 8.360 nan 0.000 0.458 388 Q N -0.858 118.983 119.800 0.068 0.000 2.302 388 Q HA 0.197 4.537 4.340 0.000 0.000 0.202 388 Q C 2.464 178.538 176.000 0.123 0.000 0.936 388 Q CA 0.533 56.420 55.803 0.140 0.000 0.886 388 Q CB 0.078 28.977 28.738 0.267 0.000 0.986 388 Q HN 0.660 nan 8.270 nan 0.000 0.487 389 I N 1.594 122.218 120.570 0.089 0.000 2.113 389 I HA -0.292 3.878 4.170 0.000 0.000 0.242 389 I C -0.706 175.450 176.117 0.065 0.000 1.064 389 I CA 1.586 62.936 61.300 0.082 0.000 1.320 389 I CB -1.517 36.521 38.000 0.063 0.000 1.028 389 I HN 0.151 nan 8.210 nan 0.000 0.406 390 P HA -0.208 nan 4.420 nan 0.000 0.214 390 P C 1.839 179.158 177.300 0.031 0.000 1.163 390 P CA 1.233 64.354 63.100 0.035 0.000 0.889 390 P CB -0.059 31.656 31.700 0.026 0.000 0.790 391 L N -1.294 119.947 121.223 0.031 0.000 2.042 391 L HA -0.166 4.174 4.340 0.000 0.000 0.210 391 L C 2.116 178.992 176.870 0.011 0.000 1.076 391 L CA 1.896 56.745 54.840 0.016 0.000 0.749 391 L CB -1.562 40.505 42.059 0.014 0.000 0.893 391 L HN -0.133 nan 8.230 nan 0.000 0.432 392 L N -0.506 120.737 121.223 0.035 0.000 2.056 392 L HA -0.162 4.178 4.340 0.000 0.000 0.207 392 L C 2.506 179.398 176.870 0.037 0.000 1.078 392 L CA 1.586 56.449 54.840 0.038 0.000 0.749 392 L CB -0.740 41.382 42.059 0.106 0.000 0.901 392 L HN 0.353 nan 8.230 nan 0.000 0.433 393 E N -1.174 119.051 120.200 0.043 0.000 2.110 393 E HA -0.292 4.058 4.350 0.000 0.000 0.193 393 E C 2.328 178.941 176.600 0.022 0.000 0.988 393 E CA 1.324 57.746 56.400 0.036 0.000 0.804 393 E CB -0.143 29.580 29.700 0.037 0.000 0.745 393 E HN 0.680 nan 8.360 nan 0.000 0.458 394 Q N 1.829 121.638 119.800 0.015 0.000 2.020 394 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 394 Q C 1.994 177.995 176.000 0.001 0.000 0.982 394 Q CA 1.545 57.353 55.803 0.007 0.000 0.838 394 Q CB -0.648 28.093 28.738 0.003 0.000 0.899 394 Q HN 0.008 nan 8.270 nan 0.000 0.423 395 K N 0.116 120.512 120.400 -0.007 0.000 2.113 395 K HA -0.082 4.238 4.320 0.000 0.000 0.208 395 K C 2.169 178.764 176.600 -0.007 0.000 1.047 395 K CA 1.446 57.723 56.287 -0.017 0.000 0.928 395 K CB -0.763 31.713 32.500 -0.039 0.000 0.716 395 K HN 0.415 nan 8.250 nan 0.000 0.446 396 V N 1.542 121.459 119.914 0.004 0.000 2.270 396 V HA -0.210 3.910 4.120 0.000 0.000 0.245 396 V C 2.434 178.533 176.094 0.009 0.000 1.043 396 V CA 1.348 63.654 62.300 0.011 0.000 1.014 396 V CB -0.507 31.330 31.823 0.023 0.000 0.645 396 V HN 0.144 nan 8.190 nan 0.000 0.447 397 L N -0.410 120.819 121.223 0.010 0.000 2.079 397 L HA -0.141 4.199 4.340 0.000 0.000 0.210 397 L C 2.025 178.898 176.870 0.005 0.000 1.081 397 L CA 1.883 56.728 54.840 0.009 0.000 0.752 397 L CB -0.376 41.689 42.059 0.010 0.000 0.896 397 L HN 0.207 nan 8.230 nan 0.000 0.433 398 I N 0.305 120.876 120.570 0.002 0.000 3.291 398 I HA 0.069 4.239 4.170 0.000 0.000 0.279 398 I C 1.706 177.823 176.117 -0.002 0.000 1.294 398 I CA 1.000 62.300 61.300 -0.001 0.000 1.428 398 I CB -0.737 37.260 38.000 -0.004 0.000 1.070 398 I HN 0.447 nan 8.210 nan 0.000 0.478 399 G N 0.142 108.942 108.800 -0.000 0.000 2.143 399 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 399 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 399 G C 1.221 176.119 174.900 -0.003 0.000 0.991 399 G CA 0.482 45.582 45.100 0.000 0.000 0.689 399 G HN 0.545 nan 8.290 nan 0.000 0.522 400 A N -1.520 121.295 122.820 -0.008 0.000 2.123 400 A HA 0.664 4.984 4.320 0.000 0.000 0.214 400 A C 0.796 178.370 177.584 -0.017 0.000 1.152 400 A CA 1.613 53.641 52.037 -0.015 0.000 0.728 400 A CB 0.245 19.231 19.000 -0.022 0.000 0.814 400 A HN 1.281 nan 8.150 nan 0.000 0.464 401 L N -0.838 120.379 121.223 -0.011 0.000 2.466 401 L HA 0.468 4.808 4.340 0.000 0.000 0.258 401 L C -0.128 176.747 176.870 0.008 0.000 0.973 401 L CA -0.182 54.654 54.840 -0.006 0.000 0.826 401 L CB 2.135 44.183 42.059 -0.018 0.000 1.372 401 L HN 0.134 nan 8.230 nan 0.000 0.409 402 S N 2.405 118.115 115.700 0.016 0.000 2.616 402 S HA 0.608 5.078 4.470 0.000 0.000 0.277 402 S C -2.175 172.445 174.600 0.033 0.000 1.234 402 S CA -1.083 57.130 58.200 0.022 0.000 1.028 402 S CB 1.194 64.407 63.200 0.021 0.000 0.988 402 S HN 0.584 nan 8.310 nan 0.000 0.522 403 P HA 0.025 nan 4.420 nan 0.000 0.218 403 P C 1.664 178.994 177.300 0.051 0.000 1.148 403 P CA 1.421 64.548 63.100 0.044 0.000 0.822 403 P CB -0.393 31.328 31.700 0.036 0.000 0.784 404 G N -0.153 108.671 108.800 0.040 0.000 2.421 404 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 404 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 404 G C 1.481 176.417 174.900 0.059 0.000 1.171 404 G CA 0.546 45.670 45.100 0.040 0.000 0.775 404 G HN 0.228 nan 8.290 nan 0.000 0.543 405 L N 0.687 121.947 121.223 0.062 0.000 2.093 405 L HA 0.045 4.385 4.340 0.000 0.000 0.208 405 L C 3.391 180.341 176.870 0.134 0.000 1.085 405 L CA 0.900 55.790 54.840 0.083 0.000 0.755 405 L CB -0.334 41.758 42.059 0.056 0.000 0.904 405 L HN 0.285 nan 8.230 nan 0.000 0.435 406 A N 0.132 123.024 122.820 0.120 0.000 1.883 406 A HA -0.236 4.084 4.320 0.000 0.000 0.217 406 A C 2.530 180.254 177.584 0.232 0.000 1.186 406 A CA 1.962 54.103 52.037 0.173 0.000 0.624 406 A CB -0.842 18.231 19.000 0.122 0.000 0.822 406 A HN 0.401 nan 8.150 nan 0.000 0.444 407 A N -0.208 122.705 122.820 0.154 0.000 1.877 407 A HA -0.193 4.127 4.320 0.000 0.000 0.216 407 A C 1.825 179.487 177.584 0.130 0.000 1.186 407 A CA 1.948 54.062 52.037 0.128 0.000 0.620 407 A CB -0.647 18.384 19.000 0.052 0.000 0.822 407 A HN 0.465 nan 8.150 nan 0.000 0.443 408 D N -1.056 119.418 120.400 0.123 0.000 2.104 408 D HA -0.148 4.492 4.640 0.000 0.000 0.194 408 D C 1.632 178.021 176.300 0.149 0.000 0.994 408 D CA 1.422 55.490 54.000 0.114 0.000 0.830 408 D CB -0.490 40.373 40.800 0.105 0.000 0.959 408 D HN 0.451 nan 8.370 nan 0.000 0.452 409 F N 1.464 121.464 119.950 0.083 0.000 2.046 409 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 409 F C 2.215 178.095 175.800 0.133 0.000 1.123 409 F CA 1.334 59.388 58.000 0.090 0.000 1.199 409 F CB -0.559 38.485 39.000 0.072 0.000 0.972 409 F HN -0.103 nan 8.300 nan 0.000 0.474 410 L N -0.117 121.118 121.223 0.021 0.000 2.042 410 L HA -0.276 4.064 4.340 0.000 0.000 0.210 410 L C 2.580 179.577 176.870 0.212 0.000 1.076 410 L CA 1.507 56.389 54.840 0.070 0.000 0.749 410 L CB -0.844 41.423 42.059 0.347 0.000 0.893 410 L HN 0.280 nan 8.230 nan 0.000 0.432 411 L N 0.110 121.479 121.223 0.243 0.000 2.046 411 L HA -0.256 4.084 4.340 0.000 0.000 0.208 411 L C 3.214 180.184 176.870 0.167 0.000 1.077 411 L CA 1.878 56.853 54.840 0.225 0.000 0.747 411 L CB -0.893 41.201 42.059 0.059 0.000 0.896 411 L HN 0.258 nan 8.230 nan 0.000 0.432 412 K N 0.248 120.671 120.400 0.039 0.000 2.057 412 K HA -0.056 4.264 4.320 0.000 0.000 0.207 412 K C 2.230 178.799 176.600 -0.052 0.000 1.049 412 K CA 1.454 57.737 56.287 -0.006 0.000 0.931 412 K CB -1.317 31.164 32.500 -0.031 0.000 0.714 412 K HN 0.418 nan 8.250 nan 0.000 0.440 413 A N 0.105 122.812 122.820 -0.188 0.000 1.883 413 A HA -0.004 4.316 4.320 0.000 0.000 0.217 413 A C 2.221 179.808 177.584 0.006 0.000 1.186 413 A CA 1.796 53.722 52.037 -0.186 0.000 0.624 413 A CB -0.616 18.159 19.000 -0.375 0.000 0.822 413 A HN 0.679 nan 8.150 nan 0.000 0.444 414 F N 0.589 120.506 119.950 -0.055 0.000 2.075 414 F HA -0.170 4.357 4.527 0.000 0.000 0.297 414 F C 2.241 177.989 175.800 -0.087 0.000 1.113 414 F CA 2.284 60.231 58.000 -0.088 0.000 1.218 414 F CB -0.183 38.822 39.000 0.009 0.000 0.984 414 F HN 0.108 nan 8.300 nan 0.000 0.472 415 K N 0.417 120.881 120.400 0.106 0.000 2.063 415 K HA -0.111 4.209 4.320 0.000 0.000 0.208 415 K C 1.409 177.978 176.600 -0.052 0.000 1.048 415 K CA 1.037 57.341 56.287 0.027 0.000 0.928 415 K CB -0.668 31.887 32.500 0.092 0.000 0.713 415 K HN 0.445 nan 8.250 nan 0.000 0.442 416 S N 0.000 115.680 115.700 -0.034 0.000 2.498 416 S HA 0.000 4.470 4.470 0.000 0.000 0.327 416 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 416 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517