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 3jvd_1_A DATA FIRST_RESID 64 DATA SEQUENCE SALVGVIVPD LSNEYYSESL QTIQQDLKAA GYQMLVAEAN SVQAQDVVME DATA SEQUENCE SLISIQAAGI IHVPVVGSIA XEGIPMVQLT RXXXXPGFPR VLCDDEAGFF DATA SEQUENCE QLTESVLGGS GMNIAALVGE ESLSTTQERM RGISHAASIY GAEVTFHFGH DATA SEQUENCE YSVESGEEMA QVVFNNGLPD ALIVASPRLM AGVMRAFTRL NVRVPHDVVI DATA SEQUENCE GGYDDPEWYS FVGAGITTFV PPHEEMGKEA VRLLVDLIEN PEXXTGDVVL DATA SEQUENCE QGQVILRGSS TH 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.664 174.600 0.107 0.000 1.055 64 S CA 0.000 58.238 58.200 0.063 0.000 1.107 64 S CB 0.000 63.236 63.200 0.060 0.000 0.593 65 A N 2.220 125.090 122.820 0.083 0.000 3.163 65 A HA 0.616 4.936 4.320 0.000 0.000 0.283 65 A C -0.362 177.349 177.584 0.211 0.000 1.412 65 A CA 0.033 52.133 52.037 0.105 0.000 1.053 65 A CB -0.519 18.451 19.000 -0.049 0.000 1.082 65 A HN 0.619 nan 8.150 nan 0.000 0.639 66 L N 0.494 121.846 121.223 0.216 0.000 2.381 66 L HA 0.634 4.974 4.340 0.000 0.000 0.274 66 L C -1.459 175.459 176.870 0.080 0.000 0.988 66 L CA -0.569 54.348 54.840 0.127 0.000 0.824 66 L CB 2.166 44.265 42.059 0.067 0.000 1.263 66 L HN 0.045 nan 8.230 nan 0.000 0.410 67 V N 4.081 124.021 119.914 0.042 0.000 2.444 67 V HA 0.588 4.708 4.120 0.000 0.000 0.294 67 V C 0.528 176.609 176.094 -0.022 0.000 1.022 67 V CA -0.511 61.767 62.300 -0.038 0.000 0.850 67 V CB 1.658 33.413 31.823 -0.112 0.000 0.992 67 V HN 0.838 nan 8.190 nan 0.000 0.426 68 G N 3.516 112.294 108.800 -0.036 0.000 2.372 68 G HA2 0.529 4.489 3.960 0.000 0.000 0.283 68 G HA3 0.529 4.489 3.960 0.000 0.000 0.283 68 G C -0.781 174.103 174.900 -0.026 0.000 1.177 68 G CA -0.253 44.830 45.100 -0.029 0.000 0.842 68 G HN 0.554 nan 8.290 nan 0.000 0.503 69 V N 3.879 123.787 119.914 -0.010 0.000 2.378 69 V HA 0.361 4.481 4.120 0.000 0.000 0.288 69 V C -0.055 176.044 176.094 0.008 0.000 1.016 69 V CA -0.527 61.776 62.300 0.005 0.000 0.840 69 V CB 1.287 33.116 31.823 0.009 0.000 0.994 69 V HN 0.614 nan 8.190 nan 0.000 0.431 70 I N 6.214 126.801 120.570 0.029 0.000 2.330 70 I HA 0.580 4.750 4.170 0.000 0.000 0.289 70 I C -0.189 175.927 176.117 -0.002 0.000 1.001 70 I CA -0.785 60.528 61.300 0.021 0.000 1.193 70 I CB 1.693 39.719 38.000 0.043 0.000 1.345 70 I HN 0.492 nan 8.210 nan 0.000 0.461 71 V N 3.706 123.582 119.914 -0.063 0.000 2.864 71 V HA 0.528 4.648 4.120 0.000 0.000 0.314 71 V C -2.383 173.558 176.094 -0.254 0.000 1.073 71 V CA -1.884 60.300 62.300 -0.193 0.000 0.956 71 V CB 1.608 33.323 31.823 -0.179 0.000 1.023 71 V HN 0.406 nan 8.190 nan 0.000 0.435 72 P HA 0.078 nan 4.420 nan 0.000 0.220 72 P C -0.142 177.044 177.300 -0.189 0.000 1.148 72 P CA 1.407 64.339 63.100 -0.280 0.000 0.803 72 P CB 0.165 31.688 31.700 -0.295 0.000 0.782 73 D N -2.046 118.207 120.400 -0.245 0.000 2.548 73 D HA 0.129 4.769 4.640 0.000 0.000 0.214 73 D C 0.466 176.798 176.300 0.054 0.000 1.345 73 D CA -0.326 53.658 54.000 -0.026 0.000 0.945 73 D CB 0.460 41.325 40.800 0.108 0.000 1.499 73 D HN -0.245 nan 8.370 nan 0.000 0.579 74 L N 1.889 123.140 121.223 0.046 0.000 2.156 74 L HA -0.049 4.291 4.340 0.000 0.000 0.208 74 L C 2.313 179.237 176.870 0.091 0.000 1.095 74 L CA 1.329 56.208 54.840 0.065 0.000 0.770 74 L CB -0.156 41.923 42.059 0.034 0.000 0.914 74 L HN 0.455 nan 8.230 nan 0.000 0.439 75 S N -1.199 114.555 115.700 0.090 0.000 2.453 75 S HA -0.085 4.385 4.470 0.000 0.000 0.231 75 S C 1.087 175.757 174.600 0.117 0.000 1.005 75 S CA 0.079 58.331 58.200 0.087 0.000 0.949 75 S CB -0.528 62.714 63.200 0.071 0.000 0.774 75 S HN 0.338 nan 8.310 nan 0.000 0.510 76 N N 2.570 121.381 118.700 0.185 0.000 2.475 76 N HA 0.059 4.799 4.740 0.000 0.000 0.267 76 N C 0.844 176.452 175.510 0.163 0.000 1.169 76 N CA 0.030 53.212 53.050 0.220 0.000 0.947 76 N CB 0.736 39.454 38.487 0.385 0.000 1.061 76 N HN 0.356 nan 8.380 nan 0.000 0.466 77 E N 3.545 123.791 120.200 0.076 0.000 2.153 77 E HA -0.253 4.097 4.350 0.000 0.000 0.194 77 E C 0.879 177.409 176.600 -0.117 0.000 0.988 77 E CA 0.940 57.330 56.400 -0.016 0.000 0.811 77 E CB -0.066 29.616 29.700 -0.031 0.000 0.746 77 E HN 0.776 nan 8.360 nan 0.000 0.466 78 Y N 0.093 120.237 120.300 -0.261 0.000 2.151 78 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 78 Y C 1.576 177.208 175.900 -0.447 0.000 1.166 78 Y CA 2.123 59.966 58.100 -0.429 0.000 1.163 78 Y CB -0.374 37.772 38.460 -0.523 0.000 0.974 78 Y HN 0.089 nan 8.280 nan 0.000 0.511 79 Y N -1.007 119.291 120.300 -0.004 0.000 2.448 79 Y HA -0.034 4.516 4.550 0.000 0.000 0.289 79 Y C 2.796 178.627 175.900 -0.115 0.000 1.114 79 Y CA 0.826 58.894 58.100 -0.054 0.000 1.235 79 Y CB -0.719 37.790 38.460 0.083 0.000 1.045 79 Y HN 0.210 nan 8.280 nan 0.000 0.554 80 S N -0.291 115.416 115.700 0.012 0.000 2.436 80 S HA -0.137 4.333 4.470 0.000 0.000 0.228 80 S C 1.593 176.123 174.600 -0.117 0.000 1.014 80 S CA 0.958 59.141 58.200 -0.029 0.000 0.950 80 S CB -0.303 62.890 63.200 -0.012 0.000 0.784 80 S HN 0.483 nan 8.310 nan 0.000 0.504 81 E N 1.908 121.956 120.200 -0.255 0.000 2.077 81 E HA -0.127 4.223 4.350 0.000 0.000 0.193 81 E C 2.375 178.842 176.600 -0.222 0.000 0.989 81 E CA 1.621 57.829 56.400 -0.321 0.000 0.800 81 E CB -0.226 29.082 29.700 -0.654 0.000 0.746 81 E HN 0.828 nan 8.360 nan 0.000 0.452 82 S N 0.611 116.187 115.700 -0.208 0.000 2.428 82 S HA -0.032 4.439 4.470 0.000 0.000 0.230 82 S C 2.019 176.592 174.600 -0.046 0.000 1.014 82 S CA 0.379 58.526 58.200 -0.088 0.000 0.957 82 S CB -0.300 62.871 63.200 -0.047 0.000 0.784 82 S HN 0.142 nan 8.310 nan 0.000 0.499 83 L N 0.970 122.169 121.223 -0.041 0.000 2.131 83 L HA -0.129 4.212 4.340 0.000 0.000 0.210 83 L C 2.993 179.854 176.870 -0.015 0.000 1.092 83 L CA 1.063 55.894 54.840 -0.014 0.000 0.759 83 L CB -0.604 41.453 42.059 -0.004 0.000 0.903 83 L HN 0.352 nan 8.230 nan 0.000 0.435 84 Q N -0.790 118.993 119.800 -0.028 0.000 2.046 84 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 84 Q C 2.321 178.312 176.000 -0.015 0.000 0.975 84 Q CA 2.188 57.977 55.803 -0.022 0.000 0.836 84 Q CB -0.929 27.789 28.738 -0.033 0.000 0.896 84 Q HN 0.482 nan 8.270 nan 0.000 0.428 85 T N 0.188 114.730 114.554 -0.020 0.000 2.904 85 T HA -0.022 4.328 4.350 0.000 0.000 0.267 85 T C 2.007 176.706 174.700 -0.001 0.000 1.059 85 T CA 0.422 62.515 62.100 -0.011 0.000 1.137 85 T CB -0.134 68.725 68.868 -0.015 0.000 0.879 85 T HN 0.163 nan 8.240 nan 0.000 0.467 86 I N 0.651 121.220 120.570 -0.001 0.000 2.179 86 I HA -0.158 4.012 4.170 0.000 0.000 0.242 86 I C 2.985 179.111 176.117 0.015 0.000 1.088 86 I CA 1.607 62.911 61.300 0.007 0.000 1.357 86 I CB -0.417 37.586 38.000 0.006 0.000 1.051 86 I HN 0.384 nan 8.210 nan 0.000 0.409 87 Q N 0.507 120.315 119.800 0.013 0.000 2.084 87 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 87 Q C 2.256 178.272 176.000 0.026 0.000 0.978 87 Q CA 1.661 57.477 55.803 0.021 0.000 0.844 87 Q CB 0.002 28.748 28.738 0.015 0.000 0.898 87 Q HN 0.555 nan 8.270 nan 0.000 0.426 88 Q N 0.143 119.953 119.800 0.017 0.000 2.061 88 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 88 Q C 1.538 177.554 176.000 0.027 0.000 0.984 88 Q CA 1.781 57.595 55.803 0.017 0.000 0.846 88 Q CB -0.004 28.739 28.738 0.008 0.000 0.902 88 Q HN 0.403 nan 8.270 nan 0.000 0.421 89 D N 0.166 120.584 120.400 0.029 0.000 2.224 89 D HA -0.055 4.585 4.640 0.000 0.000 0.205 89 D C 1.731 178.071 176.300 0.066 0.000 0.965 89 D CA 0.646 54.670 54.000 0.039 0.000 0.852 89 D CB 0.024 40.842 40.800 0.030 0.000 0.947 89 D HN 0.142 nan 8.370 nan 0.000 0.494 90 L N 0.334 121.601 121.223 0.073 0.000 2.109 90 L HA -0.104 4.236 4.340 0.000 0.000 0.207 90 L C 2.354 179.312 176.870 0.147 0.000 1.086 90 L CA 0.956 55.874 54.840 0.129 0.000 0.760 90 L CB -0.213 41.907 42.059 0.101 0.000 0.910 90 L HN -0.017 nan 8.230 nan 0.000 0.437 91 K N 0.412 120.860 120.400 0.081 0.000 2.057 91 K HA -0.188 4.132 4.320 0.000 0.000 0.207 91 K C 2.090 178.709 176.600 0.032 0.000 1.049 91 K CA 1.391 57.707 56.287 0.049 0.000 0.931 91 K CB -0.076 32.441 32.500 0.029 0.000 0.714 91 K HN 0.264 nan 8.250 nan 0.000 0.440 92 A N 0.710 123.552 122.820 0.037 0.000 2.019 92 A HA -0.059 4.261 4.320 0.000 0.000 0.219 92 A C 2.125 179.727 177.584 0.030 0.000 1.164 92 A CA 1.718 53.770 52.037 0.026 0.000 0.644 92 A CB -0.486 18.531 19.000 0.027 0.000 0.805 92 A HN 0.462 nan 8.150 nan 0.000 0.449 93 A N -2.079 120.785 122.820 0.073 0.000 2.169 93 A HA 0.416 4.736 4.320 0.000 0.000 0.212 93 A C 1.706 179.251 177.584 -0.064 0.000 1.153 93 A CA 1.257 53.356 52.037 0.102 0.000 0.756 93 A CB -0.603 18.561 19.000 0.275 0.000 0.813 93 A HN 1.834 nan 8.150 nan 0.000 0.471 94 G N -2.670 106.059 108.800 -0.118 0.000 2.138 94 G HA2 -0.198 3.762 3.960 0.000 0.000 0.193 94 G HA3 -0.198 3.762 3.960 0.000 0.000 0.193 94 G C -0.251 174.389 174.900 -0.433 0.000 0.998 94 G CA 0.077 45.000 45.100 -0.296 0.000 0.668 94 G HN 0.397 nan 8.290 nan 0.000 0.516 95 Y N -0.196 120.106 120.300 0.004 0.000 2.509 95 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 95 Y C 0.349 176.250 175.900 0.002 0.000 1.038 95 Y CA -1.008 57.094 58.100 0.003 0.000 1.089 95 Y CB 1.567 40.030 38.460 0.005 0.000 1.241 95 Y HN 0.069 nan 8.280 nan 0.000 0.468 96 Q N 3.083 122.984 119.800 0.168 0.000 2.282 96 Q HA 0.382 4.722 4.340 0.000 0.000 0.260 96 Q C -1.221 174.827 176.000 0.081 0.000 0.964 96 Q CA -0.787 55.071 55.803 0.092 0.000 0.880 96 Q CB 2.093 30.865 28.738 0.056 0.000 1.286 96 Q HN 0.880 nan 8.270 nan 0.000 0.445 97 M N 5.267 124.899 119.600 0.053 0.000 2.129 97 M HA 0.411 4.891 4.480 0.000 0.000 0.348 97 M C -1.607 174.706 176.300 0.022 0.000 1.116 97 M CA -0.426 54.895 55.300 0.034 0.000 1.022 97 M CB 0.519 33.135 32.600 0.027 0.000 1.599 97 M HN 0.494 nan 8.290 nan 0.000 0.449 98 L N 5.817 127.049 121.223 0.015 0.000 2.341 98 L HA 0.619 4.959 4.340 0.000 0.000 0.278 98 L C -0.942 175.930 176.870 0.002 0.000 1.005 98 L CA -1.054 53.791 54.840 0.008 0.000 0.818 98 L CB 1.988 44.050 42.059 0.006 0.000 1.259 98 L HN 0.432 nan 8.230 nan 0.000 0.418 99 V N 2.008 121.924 119.914 0.002 0.000 2.435 99 V HA 0.771 4.891 4.120 0.000 0.000 0.290 99 V C 0.249 176.340 176.094 -0.004 0.000 1.030 99 V CA -0.488 61.812 62.300 0.000 0.000 0.881 99 V CB 1.401 33.227 31.823 0.004 0.000 0.983 99 V HN 0.869 nan 8.190 nan 0.000 0.445 100 A N 3.397 126.211 122.820 -0.009 0.000 2.384 100 A HA 0.815 5.135 4.320 0.000 0.000 0.312 100 A C -0.554 177.018 177.584 -0.019 0.000 1.113 100 A CA -0.678 51.352 52.037 -0.013 0.000 0.779 100 A CB 1.544 20.534 19.000 -0.017 0.000 1.307 100 A HN 0.833 nan 8.150 nan 0.000 0.436 101 E N 0.477 120.664 120.200 -0.020 0.000 2.176 101 E HA 0.614 4.964 4.350 0.000 0.000 0.267 101 E C -1.012 175.571 176.600 -0.027 0.000 0.893 101 E CA -0.642 55.739 56.400 -0.031 0.000 0.761 101 E CB 1.443 31.131 29.700 -0.022 0.000 1.133 101 E HN 0.903 nan 8.360 nan 0.000 0.409 102 A N 4.450 127.249 122.820 -0.035 0.000 2.442 102 A HA 0.294 4.614 4.320 0.000 0.000 0.284 102 A C -0.541 177.029 177.584 -0.023 0.000 1.058 102 A CA -0.726 51.298 52.037 -0.021 0.000 0.738 102 A CB 1.125 20.119 19.000 -0.011 0.000 1.242 102 A HN 0.653 nan 8.150 nan 0.000 0.421 103 N N 0.632 119.324 118.700 -0.013 0.000 2.184 103 N HA 0.120 4.860 4.740 0.000 0.000 0.206 103 N C 0.266 175.781 175.510 0.008 0.000 1.151 103 N CA 0.897 53.945 53.050 -0.003 0.000 0.878 103 N CB 0.572 39.060 38.487 0.003 0.000 1.014 103 N HN 0.776 nan 8.380 nan 0.000 0.512 104 S N -2.283 113.420 115.700 0.006 0.000 2.667 104 S HA 0.422 4.892 4.470 0.000 0.000 0.292 104 S C 1.029 175.634 174.600 0.008 0.000 1.126 104 S CA -0.644 57.560 58.200 0.008 0.000 0.881 104 S CB 1.324 64.526 63.200 0.004 0.000 1.132 104 S HN -0.207 nan 8.310 nan 0.000 0.492 105 V N 2.166 122.086 119.914 0.009 0.000 2.295 105 V HA -0.199 3.922 4.120 0.000 0.000 0.246 105 V C 3.000 179.095 176.094 0.003 0.000 1.049 105 V CA 2.379 64.684 62.300 0.008 0.000 1.024 105 V CB -1.023 30.806 31.823 0.009 0.000 0.648 105 V HN 0.961 nan 8.190 nan 0.000 0.447 106 Q N 0.809 120.610 119.800 0.001 0.000 2.084 106 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 106 Q C 2.244 178.241 176.000 -0.005 0.000 0.978 106 Q CA 2.146 57.947 55.803 -0.002 0.000 0.844 106 Q CB -0.903 27.834 28.738 -0.002 0.000 0.898 106 Q HN 0.535 nan 8.270 nan 0.000 0.426 107 A N 1.449 124.267 122.820 -0.004 0.000 1.902 107 A HA -0.220 4.101 4.320 0.000 0.000 0.217 107 A C 2.186 179.764 177.584 -0.010 0.000 1.181 107 A CA 1.668 53.701 52.037 -0.007 0.000 0.623 107 A CB -0.647 18.349 19.000 -0.006 0.000 0.818 107 A HN 0.464 nan 8.150 nan 0.000 0.443 108 Q N -0.766 119.030 119.800 -0.007 0.000 2.119 108 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 108 Q C 1.259 177.244 176.000 -0.025 0.000 0.972 108 Q CA 1.609 57.405 55.803 -0.012 0.000 0.847 108 Q CB -0.133 28.608 28.738 0.005 0.000 0.903 108 Q HN 0.623 nan 8.270 nan 0.000 0.433 109 D N -0.434 119.955 120.400 -0.018 0.000 2.117 109 D HA -0.131 4.510 4.640 0.000 0.000 0.197 109 D C 1.922 178.208 176.300 -0.023 0.000 0.987 109 D CA 0.908 54.896 54.000 -0.021 0.000 0.829 109 D CB -0.112 40.681 40.800 -0.012 0.000 0.961 109 D HN 0.059 nan 8.370 nan 0.000 0.460 110 V N 0.363 120.266 119.914 -0.018 0.000 2.358 110 V HA -0.186 3.934 4.120 0.000 0.000 0.246 110 V C 2.574 178.655 176.094 -0.023 0.000 1.047 110 V CA 0.962 63.251 62.300 -0.017 0.000 1.035 110 V CB -0.409 31.406 31.823 -0.012 0.000 0.658 110 V HN 0.070 nan 8.190 nan 0.000 0.452 111 V N -0.750 119.148 119.914 -0.026 0.000 2.343 111 V HA -0.331 3.789 4.120 0.000 0.000 0.247 111 V C 2.375 178.440 176.094 -0.047 0.000 1.051 111 V CA 2.486 64.767 62.300 -0.033 0.000 1.036 111 V CB -0.576 31.227 31.823 -0.033 0.000 0.654 111 V HN 0.496 nan 8.190 nan 0.000 0.451 112 M N 0.664 120.228 119.600 -0.059 0.000 2.086 112 M HA -0.180 4.301 4.480 0.000 0.000 0.261 112 M C 2.214 178.479 176.300 -0.059 0.000 1.067 112 M CA 2.082 57.334 55.300 -0.081 0.000 1.116 112 M CB -0.626 31.915 32.600 -0.097 0.000 1.348 112 M HN 0.610 nan 8.290 nan 0.000 0.407 113 E N -1.985 118.190 120.200 -0.041 0.000 2.274 113 E HA -0.103 4.247 4.350 0.000 0.000 0.194 113 E C 1.694 178.280 176.600 -0.024 0.000 0.996 113 E CA 1.428 57.811 56.400 -0.029 0.000 0.840 113 E CB -0.431 29.257 29.700 -0.021 0.000 0.772 113 E HN 0.394 nan 8.360 nan 0.000 0.491 114 S N 1.283 116.967 115.700 -0.025 0.000 2.355 114 S HA -0.046 4.424 4.470 0.000 0.000 0.222 114 S C 1.941 176.527 174.600 -0.022 0.000 1.031 114 S CA 0.980 59.167 58.200 -0.020 0.000 0.993 114 S CB -0.201 62.987 63.200 -0.019 0.000 0.859 114 S HN 0.226 nan 8.310 nan 0.000 0.453 115 L N 0.686 121.890 121.223 -0.032 0.000 2.217 115 L HA 0.032 4.372 4.340 0.000 0.000 0.211 115 L C 2.038 178.889 176.870 -0.031 0.000 1.107 115 L CA 0.757 55.577 54.840 -0.035 0.000 0.783 115 L CB -0.446 41.581 42.059 -0.053 0.000 0.919 115 L HN 0.272 nan 8.230 nan 0.000 0.442 116 I N -0.579 119.971 120.570 -0.033 0.000 2.353 116 I HA -0.245 3.925 4.170 0.000 0.000 0.248 116 I C 2.733 178.842 176.117 -0.013 0.000 1.119 116 I CA 1.394 62.679 61.300 -0.024 0.000 1.417 116 I CB -0.161 37.823 38.000 -0.025 0.000 1.078 116 I HN 0.312 nan 8.210 nan 0.000 0.421 117 S N 1.007 116.700 115.700 -0.012 0.000 2.387 117 S HA -0.080 4.390 4.470 0.000 0.000 0.226 117 S C 1.953 176.551 174.600 -0.003 0.000 1.026 117 S CA 0.775 58.971 58.200 -0.007 0.000 0.972 117 S CB -0.752 62.444 63.200 -0.007 0.000 0.814 117 S HN 0.417 nan 8.310 nan 0.000 0.477 118 I N 1.095 121.662 120.570 -0.005 0.000 2.614 118 I HA -0.070 4.100 4.170 0.000 0.000 0.258 118 I C 0.666 176.785 176.117 0.004 0.000 1.189 118 I CA 0.647 61.947 61.300 0.000 0.000 1.462 118 I CB -0.696 37.303 38.000 -0.000 0.000 1.092 118 I HN 0.314 nan 8.210 nan 0.000 0.442 119 Q N 0.172 119.973 119.800 0.001 0.000 2.459 119 Q HA -0.150 4.190 4.340 0.000 0.000 0.314 119 Q C 0.109 176.116 176.000 0.012 0.000 1.432 119 Q CA 0.133 55.939 55.803 0.006 0.000 0.823 119 Q CB -1.374 27.370 28.738 0.011 0.000 1.124 119 Q HN 0.579 nan 8.270 nan 0.000 0.392 120 A N 0.122 122.944 122.820 0.002 0.000 2.466 120 A HA 0.533 4.853 4.320 0.000 0.000 0.238 120 A C 1.369 178.958 177.584 0.007 0.000 1.074 120 A CA 0.558 52.598 52.037 0.006 0.000 0.774 120 A CB 0.349 19.339 19.000 -0.017 0.000 1.015 120 A HN 0.801 nan 8.150 nan 0.000 0.498 121 A N 1.330 124.163 122.820 0.023 0.000 1.968 121 A HA 0.454 4.774 4.320 0.000 0.000 0.217 121 A C 1.205 178.749 177.584 -0.066 0.000 1.169 121 A CA 1.678 53.727 52.037 0.020 0.000 0.638 121 A CB -0.460 18.612 19.000 0.119 0.000 0.812 121 A HN 2.163 nan 8.150 nan 0.000 0.446 122 G N -2.041 106.695 108.800 -0.106 0.000 2.559 122 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 122 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 122 G C -1.617 173.212 174.900 -0.117 0.000 1.424 122 G CA -0.614 44.411 45.100 -0.124 0.000 0.786 122 G HN 0.170 nan 8.290 nan 0.000 0.485 123 I N 0.454 120.951 120.570 -0.122 0.000 2.534 123 I HA 0.412 4.583 4.170 0.000 0.000 0.288 123 I C -0.667 175.413 176.117 -0.063 0.000 1.077 123 I CA -0.596 60.637 61.300 -0.112 0.000 1.051 123 I CB 2.286 40.176 38.000 -0.184 0.000 1.234 123 I HN 0.254 nan 8.210 nan 0.000 0.425 124 I N 6.277 126.838 120.570 -0.016 0.000 2.321 124 I HA 0.386 4.556 4.170 0.000 0.000 0.291 124 I C -0.373 175.812 176.117 0.113 0.000 0.998 124 I CA -0.339 60.984 61.300 0.038 0.000 1.227 124 I CB 0.902 38.910 38.000 0.014 0.000 1.368 124 I HN 0.684 nan 8.210 nan 0.000 0.466 125 H N 3.631 122.672 119.070 -0.048 0.000 2.985 125 H HA 0.714 5.270 4.556 0.000 0.000 0.360 125 H C -1.755 173.572 175.328 -0.002 0.000 1.221 125 H CA -1.101 54.924 56.048 -0.037 0.000 1.121 125 H CB 1.572 31.295 29.762 -0.066 0.000 1.854 125 H HN 0.179 nan 8.280 nan 0.000 0.551 126 V N 3.170 123.007 119.914 -0.127 0.000 2.333 126 V HA 0.319 4.440 4.120 0.000 0.000 0.274 126 V C -2.262 173.732 176.094 -0.166 0.000 1.028 126 V CA -1.620 60.586 62.300 -0.157 0.000 0.851 126 V CB 0.500 32.320 31.823 -0.006 0.000 1.000 126 V HN 0.706 nan 8.190 nan 0.000 0.456 127 P HA 0.308 nan 4.420 nan 0.000 0.274 127 P C -0.619 176.696 177.300 0.025 0.000 1.231 127 P CA -0.144 62.916 63.100 -0.066 0.000 0.790 127 P CB 0.959 32.611 31.700 -0.080 0.000 0.951 128 V N 0.038 119.991 119.914 0.066 0.000 2.667 128 V HA 0.436 4.556 4.120 0.000 0.000 0.308 128 V C 0.029 176.148 176.094 0.043 0.000 1.048 128 V CA -1.127 61.201 62.300 0.046 0.000 0.928 128 V CB 1.675 33.522 31.823 0.039 0.000 1.004 128 V HN 0.194 nan 8.190 nan 0.000 0.444 129 V N 4.201 124.134 119.914 0.031 0.000 2.529 129 V HA 0.509 4.629 4.120 0.000 0.000 0.292 129 V C 1.507 177.614 176.094 0.022 0.000 1.028 129 V CA 1.735 64.049 62.300 0.024 0.000 1.074 129 V CB -0.023 31.808 31.823 0.012 0.000 0.958 129 V HN 1.679 nan 8.190 nan 0.000 0.481 130 G N 3.875 112.689 108.800 0.023 0.000 2.184 130 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 130 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 130 G C 0.204 175.118 174.900 0.023 0.000 0.995 130 G CA 0.049 45.160 45.100 0.019 0.000 0.651 130 G HN 1.244 nan 8.290 nan 0.000 0.511 131 S N -0.305 115.415 115.700 0.033 0.000 2.475 131 S HA 0.845 5.315 4.470 0.000 0.000 0.298 131 S C -0.613 174.012 174.600 0.042 0.000 1.119 131 S CA -0.775 57.445 58.200 0.033 0.000 1.085 131 S CB 2.386 65.608 63.200 0.038 0.000 1.028 131 S HN 0.591 nan 8.310 nan 0.000 0.489 132 I N 2.495 123.082 120.570 0.029 0.000 2.466 132 I HA 0.608 4.779 4.170 0.000 0.000 0.289 132 I C 0.428 176.553 176.117 0.012 0.000 1.026 132 I CA -0.375 60.947 61.300 0.038 0.000 1.078 132 I CB 1.725 39.750 38.000 0.042 0.000 1.249 132 I HN 0.989 nan 8.210 nan 0.000 0.429 136 G N 3.175 112.034 108.800 0.100 0.000 2.225 136 G HA2 -0.175 3.785 3.960 0.000 0.000 0.264 136 G HA3 -0.175 3.785 3.960 0.000 0.000 0.264 136 G C -0.317 174.622 174.900 0.066 0.000 1.060 136 G CA 0.363 45.506 45.100 0.072 0.000 0.833 136 G HN 0.993 nan 8.290 nan 0.000 0.498 137 I N -0.228 120.398 120.570 0.094 0.000 2.611 137 I HA 0.579 4.749 4.170 0.000 0.000 0.287 137 I C -2.487 173.669 176.117 0.066 0.000 1.184 137 I CA -2.697 58.629 61.300 0.042 0.000 1.054 137 I CB 1.758 39.743 38.000 -0.025 0.000 1.257 137 I HN -0.088 nan 8.210 nan 0.000 0.435 138 P HA 0.296 nan 4.420 nan 0.000 0.264 138 P C -1.096 176.185 177.300 -0.031 0.000 1.193 138 P CA 0.114 63.272 63.100 0.097 0.000 0.763 138 P CB 0.369 32.093 31.700 0.041 0.000 0.810 139 M N 2.823 122.398 119.600 -0.042 0.000 2.322 139 M HA 0.352 4.832 4.480 0.000 0.000 0.285 139 M C -1.830 174.435 176.300 -0.058 0.000 1.119 139 M CA -0.737 54.405 55.300 -0.264 0.000 0.953 139 M CB 2.004 34.090 32.600 -0.858 0.000 1.701 139 M HN -0.079 nan 8.290 nan 0.000 0.479 140 V N 4.233 124.150 119.914 0.005 0.000 2.495 140 V HA 0.433 4.553 4.120 0.000 0.000 0.298 140 V C -0.627 175.509 176.094 0.069 0.000 1.031 140 V CA -0.596 61.743 62.300 0.066 0.000 0.871 140 V CB 2.028 33.879 31.823 0.046 0.000 0.988 140 V HN 0.820 nan 8.190 nan 0.000 0.432 141 Q N 3.887 123.713 119.800 0.044 0.000 2.243 141 Q HA 0.626 4.966 4.340 0.000 0.000 0.252 141 Q C -1.032 174.942 176.000 -0.043 0.000 0.909 141 Q CA -0.317 55.438 55.803 -0.082 0.000 0.922 141 Q CB 2.140 30.837 28.738 -0.068 0.000 1.215 141 Q HN 0.569 nan 8.270 nan 0.000 0.427 142 L N 1.825 123.003 121.223 -0.075 0.000 2.325 142 L HA 0.284 4.624 4.340 0.000 0.000 0.278 142 L C 0.908 177.806 176.870 0.046 0.000 1.023 142 L CA 0.102 54.951 54.840 0.014 0.000 0.811 142 L CB 1.605 43.693 42.059 0.048 0.000 1.249 142 L HN 1.106 nan 8.230 nan 0.000 0.431 143 T N 0.060 114.672 114.554 0.096 0.000 11.562 143 T HA -0.330 4.020 4.350 0.000 0.000 0.412 143 T C 0.246 175.002 174.700 0.094 0.000 1.498 143 T CA 1.883 64.066 62.100 0.139 0.000 2.462 143 T CB -0.886 68.126 68.868 0.241 0.000 2.836 143 T HN 0.806 nan 8.240 nan 0.000 0.936 150 G N -0.110 108.644 108.800 -0.076 0.000 2.650 150 G HA2 0.270 4.230 3.960 0.000 0.000 0.214 150 G HA3 0.270 4.230 3.960 0.000 0.000 0.214 150 G C 0.034 174.552 174.900 -0.637 0.000 1.136 150 G CA 0.569 45.465 45.100 -0.339 0.000 0.789 150 G HN 0.225 nan 8.290 nan 0.000 0.536 151 F N 0.309 120.278 119.950 0.031 0.000 2.578 151 F HA 0.435 4.962 4.527 0.000 0.000 0.311 151 F C -2.177 173.642 175.800 0.032 0.000 1.094 151 F CA -2.672 55.350 58.000 0.036 0.000 0.923 151 F CB 2.280 41.315 39.000 0.059 0.000 1.230 151 F HN -0.238 nan 8.300 nan 0.000 0.450 152 P HA 0.270 nan 4.420 nan 0.000 0.271 152 P C -0.980 176.392 177.300 0.119 0.000 1.218 152 P CA -0.262 62.913 63.100 0.126 0.000 0.780 152 P CB 0.936 32.697 31.700 0.100 0.000 0.901 153 R N 0.724 121.273 120.500 0.081 0.000 2.803 153 R HA 0.675 5.015 4.340 0.000 0.000 0.276 153 R C -1.026 175.305 176.300 0.052 0.000 0.978 153 R CA -1.205 54.933 56.100 0.064 0.000 0.939 153 R CB 1.934 32.268 30.300 0.057 0.000 1.179 153 R HN 0.207 nan 8.270 nan 0.000 0.472 154 V N 3.906 123.848 119.914 0.047 0.000 2.444 154 V HA 0.469 4.589 4.120 0.000 0.000 0.294 154 V C -0.289 175.839 176.094 0.056 0.000 1.022 154 V CA -0.643 61.685 62.300 0.046 0.000 0.850 154 V CB 1.473 33.319 31.823 0.039 0.000 0.992 154 V HN 0.511 nan 8.190 nan 0.000 0.426 155 L N 3.504 124.764 121.223 0.061 0.000 2.301 155 L HA 0.689 5.029 4.340 0.000 0.000 0.264 155 L C -0.416 176.510 176.870 0.094 0.000 1.016 155 L CA -0.523 54.365 54.840 0.080 0.000 0.821 155 L CB 2.205 44.308 42.059 0.073 0.000 1.346 155 L HN 0.657 nan 8.230 nan 0.000 0.429 156 C N 0.101 119.480 119.300 0.133 0.000 2.391 156 C HA 0.337 4.797 4.460 0.000 0.000 0.339 156 C C 0.113 175.218 174.990 0.192 0.000 1.205 156 C CA -0.520 58.604 59.018 0.176 0.000 1.937 156 C CB 0.982 28.870 27.740 0.247 0.000 2.341 156 C HN 0.764 nan 8.230 nan 0.000 0.516 157 D N 2.824 123.349 120.400 0.207 0.000 2.551 157 D HA 0.098 4.738 4.640 0.000 0.000 0.223 157 D C 0.964 177.377 176.300 0.188 0.000 1.144 157 D CA 0.433 54.531 54.000 0.164 0.000 1.025 157 D CB 0.159 41.033 40.800 0.123 0.000 1.085 157 D HN 0.560 nan 8.370 nan 0.000 0.506 158 D N 1.453 121.977 120.400 0.208 0.000 2.144 158 D HA -0.159 4.481 4.640 0.000 0.000 0.200 158 D C 1.565 177.955 176.300 0.151 0.000 0.978 158 D CA 0.653 54.805 54.000 0.254 0.000 0.833 158 D CB 0.331 41.240 40.800 0.182 0.000 0.961 158 D HN 0.610 nan 8.370 nan 0.000 0.470 159 E N 0.816 121.064 120.200 0.081 0.000 2.023 159 E HA -0.180 4.170 4.350 0.000 0.000 0.196 159 E C 2.027 178.681 176.600 0.090 0.000 1.003 159 E CA 1.269 57.714 56.400 0.076 0.000 0.809 159 E CB -0.001 29.719 29.700 0.033 0.000 0.755 159 E HN 0.127 nan 8.360 nan 0.000 0.449 160 A N 0.606 123.447 122.820 0.034 0.000 1.933 160 A HA -0.095 4.225 4.320 0.000 0.000 0.218 160 A C 2.407 179.963 177.584 -0.048 0.000 1.175 160 A CA 1.803 53.864 52.037 0.040 0.000 0.628 160 A CB -1.197 17.819 19.000 0.028 0.000 0.814 160 A HN 0.480 nan 8.150 nan 0.000 0.444 161 G N -1.494 107.078 108.800 -0.380 0.000 2.402 161 G HA2 -0.117 3.844 3.960 0.000 0.000 0.216 161 G HA3 -0.117 3.844 3.960 0.000 0.000 0.216 161 G C 1.309 175.693 174.900 -0.860 0.000 1.162 161 G CA 0.998 45.360 45.100 -1.229 0.000 0.777 161 G HN 0.429 nan 8.290 nan 0.000 0.539 162 F N -0.380 119.296 119.950 -0.457 0.000 2.325 162 F HA 0.191 4.718 4.527 0.000 0.000 0.299 162 F C 2.087 177.872 175.800 -0.024 0.000 1.090 162 F CA 0.083 57.993 58.000 -0.150 0.000 1.392 162 F CB -0.286 38.685 39.000 -0.049 0.000 1.053 162 F HN 0.143 nan 8.300 nan 0.000 0.521 163 F N 1.392 121.358 119.950 0.027 0.000 2.046 163 F HA -0.273 4.254 4.527 0.000 0.000 0.297 163 F C 2.401 178.173 175.800 -0.047 0.000 1.123 163 F CA 1.970 59.978 58.000 0.012 0.000 1.199 163 F CB -0.800 38.217 39.000 0.029 0.000 0.972 163 F HN -0.057 nan 8.300 nan 0.000 0.474 164 Q N -0.169 119.571 119.800 -0.099 0.000 2.084 164 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 164 Q C 2.182 178.051 176.000 -0.219 0.000 0.978 164 Q CA 1.753 57.438 55.803 -0.196 0.000 0.844 164 Q CB -0.554 28.152 28.738 -0.054 0.000 0.898 164 Q HN 0.499 nan 8.270 nan 0.000 0.426 165 L N 0.540 121.642 121.223 -0.201 0.000 2.012 165 L HA -0.181 4.159 4.340 0.000 0.000 0.210 165 L C 2.085 178.846 176.870 -0.182 0.000 1.073 165 L CA 2.034 56.765 54.840 -0.182 0.000 0.748 165 L CB -0.744 41.167 42.059 -0.247 0.000 0.891 165 L HN 0.123 nan 8.230 nan 0.000 0.431 166 T N -0.774 113.673 114.554 -0.178 0.000 2.821 166 T HA -0.157 4.193 4.350 0.000 0.000 0.267 166 T C 1.674 176.164 174.700 -0.351 0.000 1.046 166 T CA 1.542 63.527 62.100 -0.192 0.000 1.139 166 T CB -0.283 68.521 68.868 -0.106 0.000 0.871 166 T HN 0.472 nan 8.240 nan 0.000 0.454 167 E N 1.149 121.069 120.200 -0.467 0.000 2.153 167 E HA -0.080 4.270 4.350 0.000 0.000 0.194 167 E C 2.397 178.715 176.600 -0.469 0.000 0.988 167 E CA 1.130 57.156 56.400 -0.623 0.000 0.811 167 E CB -0.103 29.289 29.700 -0.514 0.000 0.746 167 E HN 0.367 nan 8.360 nan 0.000 0.466 168 S N 0.478 115.998 115.700 -0.300 0.000 2.453 168 S HA -0.092 4.378 4.470 0.000 0.000 0.231 168 S C 2.125 176.606 174.600 -0.199 0.000 1.005 168 S CA 1.017 59.093 58.200 -0.206 0.000 0.949 168 S CB 0.165 63.277 63.200 -0.147 0.000 0.774 168 S HN 0.312 nan 8.310 nan 0.000 0.510 169 V N -1.077 118.703 119.914 -0.222 0.000 3.608 169 V HA 0.399 4.519 4.120 0.000 0.000 0.269 169 V C 0.198 176.168 176.094 -0.207 0.000 1.245 169 V CA 0.202 62.390 62.300 -0.187 0.000 1.138 169 V CB -0.588 31.145 31.823 -0.150 0.000 0.841 169 V HN 0.252 nan 8.190 nan 0.000 0.451 170 L N 2.113 123.144 121.223 -0.320 0.000 2.272 170 L HA 0.817 5.157 4.340 0.000 0.000 0.289 170 L C 0.512 177.215 176.870 -0.280 0.000 1.032 170 L CA 0.075 54.706 54.840 -0.350 0.000 0.810 170 L CB 1.417 43.121 42.059 -0.591 0.000 1.205 170 L HN 0.255 nan 8.230 nan 0.000 0.422 171 G N 1.976 110.720 108.800 -0.093 0.000 4.040 171 G HA2 0.593 4.553 3.960 0.000 0.000 0.328 171 G HA3 0.593 4.553 3.960 0.000 0.000 0.328 171 G C -0.111 174.824 174.900 0.058 0.000 1.503 171 G CA 0.138 45.244 45.100 0.010 0.000 0.909 171 G HN 0.953 nan 8.290 nan 0.000 0.495 172 G N 0.289 109.165 108.800 0.127 0.000 2.331 172 G HA2 0.471 4.431 3.960 0.000 0.000 0.402 172 G HA3 0.471 4.431 3.960 0.000 0.000 0.402 172 G C -0.236 174.730 174.900 0.110 0.000 1.275 172 G CA 0.056 45.217 45.100 0.101 0.000 1.003 172 G HN 1.637 nan 8.290 nan 0.000 0.500 173 S N -1.515 114.225 115.700 0.066 0.000 2.689 173 S HA 0.810 5.280 4.470 0.000 0.000 0.306 173 S C 1.065 175.685 174.600 0.033 0.000 1.104 173 S CA 0.471 58.705 58.200 0.056 0.000 0.973 173 S CB 1.682 64.908 63.200 0.042 0.000 1.121 173 S HN 2.901 nan 8.310 nan 0.000 0.523 174 G N 0.411 109.228 108.800 0.028 0.000 2.198 174 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 174 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 174 G C -0.266 174.640 174.900 0.011 0.000 1.042 174 G CA 0.416 45.526 45.100 0.016 0.000 0.791 174 G HN 0.688 nan 8.290 nan 0.000 0.502 175 M N -0.441 119.167 119.600 0.013 0.000 2.537 175 M HA 0.424 4.904 4.480 0.000 0.000 0.324 175 M C -0.118 176.178 176.300 -0.006 0.000 1.187 175 M CA -0.768 54.534 55.300 0.003 0.000 0.993 175 M CB 1.375 33.975 32.600 0.001 0.000 1.666 175 M HN 0.132 nan 8.290 nan 0.000 0.461 176 N N 2.041 120.734 118.700 -0.011 0.000 2.421 176 N HA 0.624 5.364 4.740 0.000 0.000 0.285 176 N C -1.382 174.109 175.510 -0.032 0.000 1.027 176 N CA -0.290 52.748 53.050 -0.020 0.000 0.918 176 N CB 1.231 39.712 38.487 -0.011 0.000 1.152 176 N HN 0.427 nan 8.380 nan 0.000 0.485 177 I N 0.679 121.215 120.570 -0.057 0.000 2.509 177 I HA 0.663 4.833 4.170 0.000 0.000 0.293 177 I C -0.341 175.717 176.117 -0.099 0.000 1.020 177 I CA -1.226 60.027 61.300 -0.079 0.000 1.088 177 I CB 2.007 39.939 38.000 -0.113 0.000 1.267 177 I HN 0.401 nan 8.210 nan 0.000 0.430 178 A N 4.452 127.234 122.820 -0.064 0.000 2.304 178 A HA 0.886 5.206 4.320 0.000 0.000 0.323 178 A C -0.358 177.177 177.584 -0.081 0.000 1.195 178 A CA -0.553 51.456 52.037 -0.046 0.000 0.826 178 A CB 1.096 20.095 19.000 -0.000 0.000 1.184 178 A HN 0.837 nan 8.150 nan 0.000 0.496 179 A N 2.571 125.309 122.820 -0.137 0.000 2.287 179 A HA 0.634 4.954 4.320 0.000 0.000 0.317 179 A C -1.009 176.581 177.584 0.011 0.000 1.220 179 A CA -0.419 51.562 52.037 -0.093 0.000 0.835 179 A CB 0.254 19.119 19.000 -0.225 0.000 1.180 179 A HN 0.664 nan 8.150 nan 0.000 0.500 180 L N 3.837 125.079 121.223 0.032 0.000 2.255 180 L HA 0.508 4.848 4.340 0.000 0.000 0.289 180 L C 0.456 177.374 176.870 0.080 0.000 1.046 180 L CA 0.081 54.944 54.840 0.039 0.000 0.816 180 L CB 0.708 42.774 42.059 0.011 0.000 1.197 180 L HN 0.638 nan 8.230 nan 0.000 0.427 181 V N 0.368 120.311 119.914 0.049 0.000 3.145 181 V HA 1.048 5.168 4.120 0.000 0.000 0.311 181 V C 0.398 176.529 176.094 0.063 0.000 1.238 181 V CA -0.409 61.939 62.300 0.080 0.000 1.066 181 V CB 1.068 32.920 31.823 0.048 0.000 1.144 181 V HN 0.601 nan 8.190 nan 0.000 0.465 182 G N -0.705 108.111 108.800 0.026 0.000 2.574 182 G HA2 0.504 4.464 3.960 0.000 0.000 0.248 182 G HA3 0.504 4.464 3.960 0.000 0.000 0.248 182 G C -0.554 174.272 174.900 -0.123 0.000 1.422 182 G CA -0.686 44.221 45.100 -0.321 0.000 1.051 182 G HN 0.863 nan 8.290 nan 0.000 0.560 183 E N -0.146 119.901 120.200 -0.255 0.000 2.480 183 E HA 0.067 4.417 4.350 0.000 0.000 0.258 183 E C 1.214 177.735 176.600 -0.131 0.000 0.984 183 E CA 0.213 56.504 56.400 -0.182 0.000 0.930 183 E CB 1.287 30.877 29.700 -0.183 0.000 0.936 183 E HN 0.618 nan 8.360 nan 0.000 0.466 184 E N 1.989 122.031 120.200 -0.264 0.000 2.160 184 E HA -0.229 4.121 4.350 0.000 0.000 0.195 184 E C 1.345 177.791 176.600 -0.256 0.000 0.991 184 E CA 1.400 57.544 56.400 -0.427 0.000 0.810 184 E CB 0.138 29.230 29.700 -1.013 0.000 0.742 184 E HN 0.575 nan 8.360 nan 0.000 0.466 185 S N -0.027 115.550 115.700 -0.205 0.000 2.481 185 S HA -0.013 4.457 4.470 0.000 0.000 0.231 185 S C 0.962 175.507 174.600 -0.091 0.000 0.996 185 S CA -0.045 58.070 58.200 -0.141 0.000 0.942 185 S CB -0.358 62.772 63.200 -0.117 0.000 0.768 185 S HN 0.128 nan 8.310 nan 0.000 0.520 186 L N 3.009 124.186 121.223 -0.076 0.000 2.453 186 L HA 0.148 4.488 4.340 0.000 0.000 0.272 186 L C 1.877 178.724 176.870 -0.038 0.000 1.182 186 L CA -0.122 54.697 54.840 -0.036 0.000 0.858 186 L CB 0.483 42.537 42.059 -0.009 0.000 1.120 186 L HN 0.335 nan 8.230 nan 0.000 0.474 187 S N -0.004 115.684 115.700 -0.021 0.000 2.399 187 S HA -0.177 4.293 4.470 0.000 0.000 0.231 187 S C 1.665 176.251 174.600 -0.023 0.000 1.022 187 S CA 1.430 59.616 58.200 -0.023 0.000 0.983 187 S CB -0.429 62.767 63.200 -0.007 0.000 0.803 187 S HN 0.791 nan 8.310 nan 0.000 0.480 188 T N 2.442 116.993 114.554 -0.005 0.000 2.720 188 T HA -0.100 4.250 4.350 0.000 0.000 0.268 188 T C 1.976 176.633 174.700 -0.072 0.000 1.037 188 T CA 2.039 64.131 62.100 -0.014 0.000 1.144 188 T CB -1.060 67.824 68.868 0.026 0.000 0.864 188 T HN 0.617 nan 8.240 nan 0.000 0.444 189 T N 2.214 116.735 114.554 -0.055 0.000 2.746 189 T HA -0.106 4.244 4.350 0.000 0.000 0.267 189 T C 2.174 176.803 174.700 -0.119 0.000 1.039 189 T CA 0.856 62.907 62.100 -0.081 0.000 1.142 189 T CB -0.246 68.607 68.868 -0.025 0.000 0.866 189 T HN 0.292 nan 8.240 nan 0.000 0.444 190 Q N 1.184 120.924 119.800 -0.100 0.000 2.096 190 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 190 Q C 2.286 178.224 176.000 -0.103 0.000 0.982 190 Q CA 1.445 57.182 55.803 -0.110 0.000 0.850 190 Q CB -0.368 28.317 28.738 -0.088 0.000 0.901 190 Q HN 0.672 nan 8.270 nan 0.000 0.422 191 E N 0.373 120.524 120.200 -0.082 0.000 2.058 191 E HA -0.172 4.178 4.350 0.000 0.000 0.194 191 E C 2.207 178.757 176.600 -0.083 0.000 0.997 191 E CA 0.907 57.271 56.400 -0.060 0.000 0.801 191 E CB -0.074 29.607 29.700 -0.032 0.000 0.746 191 E HN 0.269 nan 8.360 nan 0.000 0.450 192 R N 0.174 120.559 120.500 -0.192 0.000 2.073 192 R HA -0.091 4.249 4.340 0.000 0.000 0.234 192 R C 2.452 178.660 176.300 -0.153 0.000 1.134 192 R CA 1.483 57.368 56.100 -0.358 0.000 0.952 192 R CB -0.268 29.547 30.300 -0.809 0.000 0.850 192 R HN 0.185 nan 8.270 nan 0.000 0.433 193 M N -0.088 119.411 119.600 -0.168 0.000 2.082 193 M HA -0.224 4.256 4.480 0.000 0.000 0.258 193 M C 2.390 178.681 176.300 -0.016 0.000 1.069 193 M CA 1.756 56.928 55.300 -0.213 0.000 1.102 193 M CB -0.273 32.011 32.600 -0.525 0.000 1.336 193 M HN 0.090 nan 8.290 nan 0.000 0.404 194 R N -0.158 120.328 120.500 -0.024 0.000 2.091 194 R HA -0.135 4.205 4.340 0.000 0.000 0.238 194 R C 2.336 178.732 176.300 0.160 0.000 1.136 194 R CA 1.565 57.692 56.100 0.044 0.000 0.959 194 R CB -0.719 29.578 30.300 -0.005 0.000 0.856 194 R HN 0.542 nan 8.270 nan 0.000 0.437 195 G N 0.863 109.769 108.800 0.177 0.000 2.404 195 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 195 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 195 G C 1.437 176.571 174.900 0.390 0.000 1.174 195 G CA 0.625 45.913 45.100 0.314 0.000 0.780 195 G HN 0.182 nan 8.290 nan 0.000 0.537 196 I N 1.070 121.839 120.570 0.331 0.000 2.163 196 I HA -0.190 3.980 4.170 0.000 0.000 0.243 196 I C 3.040 179.346 176.117 0.315 0.000 1.085 196 I CA 1.257 62.748 61.300 0.319 0.000 1.347 196 I CB -0.235 38.000 38.000 0.392 0.000 1.044 196 I HN 0.098 nan 8.210 nan 0.000 0.408 197 S N -0.875 115.066 115.700 0.402 0.000 2.368 197 S HA -0.253 4.217 4.470 0.000 0.000 0.225 197 S C 1.982 176.778 174.600 0.328 0.000 1.030 197 S CA 1.224 59.636 58.200 0.353 0.000 0.999 197 S CB -0.578 62.814 63.200 0.319 0.000 0.844 197 S HN 0.538 nan 8.310 nan 0.000 0.459 198 H N 1.008 120.226 119.070 0.247 0.000 2.321 198 H HA -0.069 4.488 4.556 0.000 0.000 0.300 198 H C 2.292 177.866 175.328 0.411 0.000 1.087 198 H CA 1.185 57.401 56.048 0.279 0.000 1.319 198 H CB -0.185 29.703 29.762 0.211 0.000 1.379 198 H HN 0.419 nan 8.280 nan 0.000 0.501 199 A N 1.016 124.062 122.820 0.375 0.000 1.933 199 A HA -0.089 4.231 4.320 0.000 0.000 0.218 199 A C 2.576 180.242 177.584 0.137 0.000 1.175 199 A CA 1.448 53.527 52.037 0.070 0.000 0.628 199 A CB -0.917 17.915 19.000 -0.278 0.000 0.814 199 A HN 0.597 nan 8.150 nan 0.000 0.444 200 A N 0.285 123.183 122.820 0.130 0.000 1.930 200 A HA -0.056 4.264 4.320 0.000 0.000 0.217 200 A C 2.522 180.192 177.584 0.145 0.000 1.175 200 A CA 2.219 54.318 52.037 0.103 0.000 0.627 200 A CB -0.910 18.128 19.000 0.063 0.000 0.815 200 A HN 0.926 nan 8.150 nan 0.000 0.443 201 S N 1.134 116.939 115.700 0.175 0.000 2.345 201 S HA -0.205 4.265 4.470 0.000 0.000 0.220 201 S C 2.020 176.703 174.600 0.138 0.000 1.031 201 S CA 1.428 59.723 58.200 0.158 0.000 0.996 201 S CB -1.216 62.097 63.200 0.189 0.000 0.882 201 S HN 0.951 nan 8.310 nan 0.000 0.445 202 I N -1.711 118.948 120.570 0.149 0.000 2.335 202 I HA -0.103 4.067 4.170 0.000 0.000 0.251 202 I C 2.016 178.096 176.117 -0.062 0.000 1.129 202 I CA 1.505 62.831 61.300 0.045 0.000 1.402 202 I CB -0.655 37.347 38.000 0.005 0.000 1.069 202 I HN 0.166 nan 8.210 nan 0.000 0.424 203 Y N 2.162 122.457 120.300 -0.009 0.000 2.490 203 Y HA 0.334 4.884 4.550 0.000 0.000 0.281 203 Y C 1.930 177.825 175.900 -0.008 0.000 1.174 203 Y CA 0.471 58.557 58.100 -0.022 0.000 1.295 203 Y CB 0.092 38.521 38.460 -0.052 0.000 1.062 203 Y HN 0.422 nan 8.280 nan 0.000 0.522 204 G N 0.382 109.251 108.800 0.115 0.000 2.176 204 G HA2 -0.171 3.789 3.960 0.000 0.000 0.252 204 G HA3 -0.171 3.789 3.960 0.000 0.000 0.252 204 G C 0.163 175.106 174.900 0.072 0.000 1.024 204 G CA 0.106 45.251 45.100 0.075 0.000 0.755 204 G HN 0.613 nan 8.290 nan 0.000 0.507 205 A N -0.352 122.517 122.820 0.082 0.000 2.282 205 A HA 0.825 5.145 4.320 0.000 0.000 0.319 205 A C 0.321 177.924 177.584 0.030 0.000 1.121 205 A CA 0.018 52.081 52.037 0.044 0.000 0.836 205 A CB 0.724 19.738 19.000 0.023 0.000 1.146 205 A HN 0.928 nan 8.150 nan 0.000 0.494 206 E N 0.500 120.703 120.200 0.006 0.000 2.171 206 E HA 0.575 4.925 4.350 0.000 0.000 0.271 206 E C -1.169 175.398 176.600 -0.054 0.000 0.916 206 E CA -0.835 55.562 56.400 -0.005 0.000 0.774 206 E CB 1.544 31.246 29.700 0.003 0.000 1.128 206 E HN 0.288 nan 8.360 nan 0.000 0.403 207 V N 1.505 121.364 119.914 -0.092 0.000 2.547 207 V HA 0.462 4.582 4.120 0.000 0.000 0.299 207 V C -0.114 175.811 176.094 -0.281 0.000 1.040 207 V CA -0.824 61.320 62.300 -0.259 0.000 0.913 207 V CB 1.484 32.999 31.823 -0.513 0.000 0.992 207 V HN 0.769 nan 8.190 nan 0.000 0.449 208 T N 4.485 118.851 114.554 -0.314 0.000 2.786 208 T HA 0.620 4.970 4.350 0.000 0.000 0.283 208 T C -0.635 173.831 174.700 -0.390 0.000 0.992 208 T CA -0.023 61.927 62.100 -0.250 0.000 0.954 208 T CB 0.495 69.300 68.868 -0.106 0.000 0.934 208 T HN 0.370 nan 8.240 nan 0.000 0.440 209 F N 3.103 122.907 119.950 -0.243 0.000 2.404 209 F HA 0.333 4.860 4.527 0.000 0.000 0.345 209 F C 1.307 176.656 175.800 -0.752 0.000 1.110 209 F CA -0.612 57.121 58.000 -0.445 0.000 1.130 209 F CB 0.802 39.471 39.000 -0.553 0.000 1.129 209 F HN 0.466 nan 8.300 nan 0.000 0.500 210 H N 4.239 123.061 119.070 -0.415 0.000 2.505 210 H HA 0.315 4.871 4.556 0.000 0.000 0.338 210 H C -1.149 173.910 175.328 -0.448 0.000 1.057 210 H CA -0.701 55.137 56.048 -0.351 0.000 1.202 210 H CB 1.460 31.142 29.762 -0.133 0.000 1.466 210 H HN 0.435 nan 8.280 nan 0.000 0.499 211 F N 1.358 121.361 119.950 0.087 0.000 2.415 211 F HA 0.514 5.041 4.527 0.000 0.000 0.348 211 F C 0.967 176.718 175.800 -0.081 0.000 1.119 211 F CA -0.354 57.633 58.000 -0.022 0.000 1.069 211 F CB 1.870 40.826 39.000 -0.075 0.000 1.124 211 F HN 0.598 nan 8.300 nan 0.000 0.472 212 G N 1.462 110.256 108.800 -0.010 0.000 3.085 212 G HA2 0.428 4.389 3.960 0.000 0.000 0.264 212 G HA3 0.428 4.389 3.960 0.000 0.000 0.264 212 G C -1.414 173.242 174.900 -0.407 0.000 1.206 212 G CA -0.605 44.407 45.100 -0.146 0.000 0.809 212 G HN 0.551 nan 8.290 nan 0.000 0.592 213 H N -0.816 118.211 119.070 -0.071 0.000 2.710 213 H HA 0.331 4.887 4.556 0.000 0.000 0.361 213 H C -0.889 174.387 175.328 -0.085 0.000 1.175 213 H CA -0.384 55.572 56.048 -0.153 0.000 1.206 213 H CB 1.768 31.499 29.762 -0.052 0.000 1.750 213 H HN 0.298 nan 8.280 nan 0.000 0.553 214 Y N 1.619 122.029 120.300 0.184 0.000 2.532 214 Y HA 0.168 4.718 4.550 0.000 0.000 0.337 214 Y C 0.662 176.643 175.900 0.135 0.000 1.274 214 Y CA -0.478 57.700 58.100 0.131 0.000 1.817 214 Y CB -0.428 38.094 38.460 0.104 0.000 1.769 214 Y HN 0.386 nan 8.280 nan 0.000 0.447 215 S N -1.733 114.119 115.700 0.252 0.000 2.570 215 S HA 0.464 4.934 4.470 0.000 0.000 0.270 215 S C 0.206 174.885 174.600 0.132 0.000 1.149 215 S CA -0.873 57.429 58.200 0.171 0.000 0.837 215 S CB 1.193 64.468 63.200 0.125 0.000 1.124 215 S HN 0.025 nan 8.310 nan 0.000 0.465 216 V N 1.087 121.058 119.914 0.096 0.000 2.427 216 V HA -0.100 4.020 4.120 0.000 0.000 0.248 216 V C 2.777 178.895 176.094 0.040 0.000 1.051 216 V CA 2.504 64.840 62.300 0.060 0.000 1.048 216 V CB -1.097 30.746 31.823 0.032 0.000 0.666 216 V HN 1.023 nan 8.190 nan 0.000 0.456 217 E N 0.764 120.990 120.200 0.043 0.000 2.038 217 E HA -0.230 4.120 4.350 0.000 0.000 0.195 217 E C 2.455 179.084 176.600 0.048 0.000 1.000 217 E CA 1.942 58.363 56.400 0.035 0.000 0.803 217 E CB -0.699 29.019 29.700 0.030 0.000 0.750 217 E HN 0.437 nan 8.360 nan 0.000 0.448 218 S N -0.861 114.886 115.700 0.078 0.000 2.370 218 S HA -0.139 4.331 4.470 0.000 0.000 0.226 218 S C 2.043 176.677 174.600 0.057 0.000 1.033 218 S CA 1.729 59.986 58.200 0.094 0.000 1.011 218 S CB -0.989 62.298 63.200 0.145 0.000 0.852 218 S HN 0.502 nan 8.310 nan 0.000 0.457 219 G N 0.447 109.278 108.800 0.051 0.000 2.446 219 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 219 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 219 G C 1.370 176.247 174.900 -0.038 0.000 1.168 219 G CA 0.908 46.015 45.100 0.012 0.000 0.771 219 G HN 0.618 nan 8.290 nan 0.000 0.551 220 E N 0.103 120.287 120.200 -0.026 0.000 2.110 220 E HA -0.117 4.233 4.350 0.000 0.000 0.193 220 E C 2.470 179.062 176.600 -0.014 0.000 0.988 220 E CA 0.958 57.337 56.400 -0.036 0.000 0.804 220 E CB -0.024 29.664 29.700 -0.020 0.000 0.745 220 E HN 0.588 nan 8.360 nan 0.000 0.458 221 E N 0.032 120.237 120.200 0.008 0.000 2.028 221 E HA -0.174 4.176 4.350 0.000 0.000 0.191 221 E C 2.138 178.748 176.600 0.017 0.000 0.988 221 E CA 1.152 57.568 56.400 0.026 0.000 0.799 221 E CB -0.040 29.686 29.700 0.044 0.000 0.755 221 E HN 0.265 nan 8.360 nan 0.000 0.447 222 M N 0.258 119.854 119.600 -0.006 0.000 2.159 222 M HA -0.118 4.362 4.480 0.000 0.000 0.263 222 M C 2.448 178.693 176.300 -0.091 0.000 1.063 222 M CA 1.179 56.445 55.300 -0.057 0.000 1.110 222 M CB -0.187 32.369 32.600 -0.072 0.000 1.374 222 M HN 0.115 nan 8.290 nan 0.000 0.411 223 A N -0.252 122.522 122.820 -0.077 0.000 1.969 223 A HA -0.204 4.116 4.320 0.000 0.000 0.218 223 A C 1.984 179.643 177.584 0.124 0.000 1.169 223 A CA 1.688 53.692 52.037 -0.056 0.000 0.635 223 A CB -0.561 18.276 19.000 -0.272 0.000 0.810 223 A HN 0.459 nan 8.150 nan 0.000 0.445 224 Q N -0.107 119.749 119.800 0.093 0.000 2.083 224 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 224 Q C 1.823 177.929 176.000 0.176 0.000 0.969 224 Q CA 1.999 57.896 55.803 0.156 0.000 0.838 224 Q CB -0.523 28.273 28.738 0.097 0.000 0.900 224 Q HN 0.309 nan 8.270 nan 0.000 0.436 225 V N -0.444 119.529 119.914 0.098 0.000 2.287 225 V HA -0.257 3.863 4.120 0.000 0.000 0.248 225 V C 2.258 178.398 176.094 0.076 0.000 1.053 225 V CA 1.711 64.058 62.300 0.078 0.000 1.027 225 V CB -0.665 31.190 31.823 0.052 0.000 0.646 225 V HN 0.271 nan 8.190 nan 0.000 0.447 226 V N -0.710 119.231 119.914 0.044 0.000 2.332 226 V HA -0.300 3.820 4.120 0.000 0.000 0.248 226 V C 2.104 178.287 176.094 0.149 0.000 1.055 226 V CA 2.611 64.944 62.300 0.054 0.000 1.038 226 V CB -0.652 31.175 31.823 0.007 0.000 0.651 226 V HN 0.606 nan 8.190 nan 0.000 0.450 227 F N 1.396 121.395 119.950 0.083 0.000 2.113 227 F HA -0.178 4.349 4.527 0.000 0.000 0.297 227 F C 2.377 178.196 175.800 0.032 0.000 1.103 227 F CA 1.912 59.949 58.000 0.062 0.000 1.248 227 F CB -0.212 38.843 39.000 0.091 0.000 0.999 227 F HN 0.204 nan 8.300 nan 0.000 0.475 228 N N 0.763 119.478 118.700 0.025 0.000 2.223 228 N HA -0.192 4.548 4.740 0.000 0.000 0.185 228 N C 0.919 176.362 175.510 -0.113 0.000 1.016 228 N CA 1.600 54.603 53.050 -0.078 0.000 0.863 228 N CB -0.885 37.634 38.487 0.054 0.000 0.983 228 N HN 0.544 nan 8.380 nan 0.000 0.429 229 N N -0.086 118.579 118.700 -0.058 0.000 2.398 229 N HA 0.154 4.895 4.740 0.000 0.000 0.188 229 N C 0.006 175.472 175.510 -0.074 0.000 1.122 229 N CA 0.103 53.129 53.050 -0.041 0.000 0.866 229 N CB 0.412 38.908 38.487 0.016 0.000 0.970 229 N HN 0.141 nan 8.380 nan 0.000 0.462 230 G N 1.371 110.082 108.800 -0.147 0.000 3.409 230 G HA2 -0.201 3.760 3.960 0.000 0.000 0.686 230 G HA3 -0.201 3.760 3.960 0.000 0.000 0.686 230 G C -0.541 174.314 174.900 -0.075 0.000 1.017 230 G CA -0.865 44.149 45.100 -0.144 0.000 0.854 230 G HN 0.104 nan 8.290 nan 0.000 0.508 231 L N 4.401 125.582 121.223 -0.070 0.000 2.490 231 L HA 0.280 4.620 4.340 0.000 0.000 0.274 231 L C -0.410 176.465 176.870 0.008 0.000 1.201 231 L CA -1.152 53.694 54.840 0.011 0.000 0.869 231 L CB 0.346 42.420 42.059 0.025 0.000 1.123 231 L HN 0.561 nan 8.230 nan 0.000 0.484 232 P HA 0.122 nan 4.420 nan 0.000 0.279 232 P C -0.336 176.976 177.300 0.019 0.000 1.282 232 P CA -0.497 62.613 63.100 0.016 0.000 0.788 232 P CB 0.875 32.584 31.700 0.016 0.000 1.139 233 D N -0.971 119.436 120.400 0.012 0.000 2.149 233 D HA 0.069 4.709 4.640 0.000 0.000 0.201 233 D C 0.681 176.993 176.300 0.019 0.000 0.972 233 D CA 1.207 55.222 54.000 0.026 0.000 0.835 233 D CB 0.083 40.895 40.800 0.021 0.000 0.966 233 D HN 0.458 nan 8.370 nan 0.000 0.476 234 A N 0.122 122.941 122.820 -0.002 0.000 2.435 234 A HA 0.599 4.919 4.320 0.000 0.000 0.304 234 A C -1.513 176.068 177.584 -0.004 0.000 1.064 234 A CA -0.518 51.507 52.037 -0.019 0.000 0.727 234 A CB 1.857 20.824 19.000 -0.055 0.000 1.284 234 A HN 0.073 nan 8.150 nan 0.000 0.415 235 L N 2.516 123.743 121.223 0.007 0.000 2.356 235 L HA 0.618 4.958 4.340 0.000 0.000 0.277 235 L C -1.245 175.626 176.870 0.001 0.000 0.996 235 L CA -0.327 54.522 54.840 0.016 0.000 0.822 235 L CB 1.579 43.679 42.059 0.068 0.000 1.256 235 L HN 0.576 nan 8.230 nan 0.000 0.413 236 I N 5.834 126.409 120.570 0.007 0.000 2.354 236 I HA 0.450 4.620 4.170 0.000 0.000 0.292 236 I C -0.565 175.611 176.117 0.099 0.000 0.989 236 I CA -0.621 60.715 61.300 0.060 0.000 1.188 236 I CB 1.712 39.770 38.000 0.096 0.000 1.342 236 I HN 0.194 nan 8.210 nan 0.000 0.457 237 V N 5.678 125.673 119.914 0.135 0.000 2.443 237 V HA 0.442 4.562 4.120 0.000 0.000 0.293 237 V C 0.796 177.051 176.094 0.269 0.000 1.021 237 V CA -0.625 61.765 62.300 0.151 0.000 0.848 237 V CB 1.480 33.354 31.823 0.084 0.000 0.998 237 V HN 0.857 nan 8.190 nan 0.000 0.424 238 A N 3.410 126.391 122.820 0.269 0.000 2.411 238 A HA 0.588 4.908 4.320 0.000 0.000 0.251 238 A C 0.715 178.387 177.584 0.147 0.000 1.317 238 A CA 0.536 52.738 52.037 0.276 0.000 0.904 238 A CB -0.035 18.984 19.000 0.032 0.000 0.993 238 A HN 0.907 nan 8.150 nan 0.000 0.504 239 S N -1.098 114.752 115.700 0.249 0.000 2.548 239 S HA 0.496 4.967 4.470 0.000 0.000 0.278 239 S C -2.792 171.962 174.600 0.256 0.000 1.150 239 S CA -0.757 57.552 58.200 0.183 0.000 0.907 239 S CB 1.492 64.746 63.200 0.091 0.000 1.108 239 S HN -0.065 nan 8.310 nan 0.000 0.459 240 P HA 0.023 nan 4.420 nan 0.000 0.220 240 P C 1.234 178.745 177.300 0.353 0.000 1.148 240 P CA 0.820 64.075 63.100 0.258 0.000 0.803 240 P CB 0.078 31.792 31.700 0.023 0.000 0.782 241 R N -0.626 120.022 120.500 0.245 0.000 2.073 241 R HA 0.061 4.401 4.340 0.000 0.000 0.229 241 R C 2.438 178.862 176.300 0.208 0.000 1.120 241 R CA 0.895 57.130 56.100 0.225 0.000 0.967 241 R CB -0.931 29.485 30.300 0.193 0.000 0.862 241 R HN 0.219 nan 8.270 nan 0.000 0.436 242 L N 0.116 121.469 121.223 0.216 0.000 2.083 242 L HA -0.200 4.140 4.340 0.000 0.000 0.209 242 L C 2.542 179.497 176.870 0.141 0.000 1.083 242 L CA 1.002 55.943 54.840 0.168 0.000 0.752 242 L CB -0.267 41.904 42.059 0.185 0.000 0.899 242 L HN 0.208 nan 8.230 nan 0.000 0.433 243 M N -0.063 119.675 119.600 0.230 0.000 2.117 243 M HA -0.143 4.337 4.480 0.000 0.000 0.262 243 M C 2.295 178.789 176.300 0.324 0.000 1.065 243 M CA 2.032 57.492 55.300 0.267 0.000 1.114 243 M CB -0.446 32.365 32.600 0.353 0.000 1.361 243 M HN 0.193 nan 8.290 nan 0.000 0.408 244 A N -0.591 122.445 122.820 0.360 0.000 1.902 244 A HA -0.009 4.311 4.320 0.000 0.000 0.217 244 A C 2.349 179.891 177.584 -0.070 0.000 1.181 244 A CA 1.835 53.865 52.037 -0.012 0.000 0.623 244 A CB -1.795 17.164 19.000 -0.069 0.000 0.818 244 A HN 0.597 nan 8.150 nan 0.000 0.443 245 G N -0.555 108.240 108.800 -0.009 0.000 2.418 245 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 245 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 245 G C 1.524 176.353 174.900 -0.118 0.000 1.158 245 G CA 1.244 46.316 45.100 -0.046 0.000 0.771 245 G HN 0.320 nan 8.290 nan 0.000 0.545 246 V N 1.182 120.999 119.914 -0.162 0.000 2.287 246 V HA -0.197 3.923 4.120 0.000 0.000 0.248 246 V C 2.948 178.770 176.094 -0.454 0.000 1.053 246 V CA 1.847 63.899 62.300 -0.413 0.000 1.027 246 V CB -0.333 31.224 31.823 -0.444 0.000 0.646 246 V HN 0.278 nan 8.190 nan 0.000 0.447 247 M N -0.976 118.506 119.600 -0.195 0.000 2.254 247 M HA -0.076 4.404 4.480 0.000 0.000 0.265 247 M C 2.206 178.475 176.300 -0.052 0.000 1.066 247 M CA 1.385 56.643 55.300 -0.070 0.000 1.123 247 M CB -1.330 31.266 32.600 -0.006 0.000 1.388 247 M HN 0.255 nan 8.290 nan 0.000 0.425 248 R N -0.012 120.429 120.500 -0.097 0.000 2.073 248 R HA -0.069 4.271 4.340 0.000 0.000 0.234 248 R C 2.177 178.454 176.300 -0.039 0.000 1.134 248 R CA 1.609 57.666 56.100 -0.073 0.000 0.952 248 R CB -0.119 30.131 30.300 -0.084 0.000 0.850 248 R HN 0.340 nan 8.270 nan 0.000 0.433 249 A N 0.009 122.797 122.820 -0.054 0.000 1.898 249 A HA -0.098 4.222 4.320 0.000 0.000 0.216 249 A C 2.024 179.668 177.584 0.100 0.000 1.181 249 A CA 0.967 52.998 52.037 -0.011 0.000 0.620 249 A CB -0.674 18.302 19.000 -0.040 0.000 0.819 249 A HN 0.379 nan 8.150 nan 0.000 0.442 250 F N 0.290 120.177 119.950 -0.106 0.000 2.234 250 F HA -0.155 4.372 4.527 0.000 0.000 0.299 250 F C 2.687 178.416 175.800 -0.118 0.000 1.087 250 F CA 1.087 59.011 58.000 -0.125 0.000 1.340 250 F CB -0.212 38.751 39.000 -0.062 0.000 1.031 250 F HN 0.201 nan 8.300 nan 0.000 0.500 251 T N -0.397 114.222 114.554 0.108 0.000 2.737 251 T HA -0.207 4.143 4.350 0.000 0.000 0.265 251 T C 1.917 176.607 174.700 -0.016 0.000 1.038 251 T CA 1.043 63.161 62.100 0.030 0.000 1.144 251 T CB -0.342 68.536 68.868 0.017 0.000 0.866 251 T HN 0.199 nan 8.240 nan 0.000 0.434 252 R N 0.650 121.136 120.500 -0.024 0.000 2.096 252 R HA 0.031 4.371 4.340 0.000 0.000 0.235 252 R C 1.658 177.902 176.300 -0.093 0.000 1.127 252 R CA 1.131 57.203 56.100 -0.047 0.000 0.968 252 R CB -0.288 29.988 30.300 -0.038 0.000 0.861 252 R HN 0.359 nan 8.270 nan 0.000 0.440 253 L N 0.989 122.113 121.223 -0.164 0.000 2.611 253 L HA 0.134 4.474 4.340 0.000 0.000 0.229 253 L C -0.104 176.588 176.870 -0.297 0.000 1.137 253 L CA -0.107 54.527 54.840 -0.342 0.000 0.901 253 L CB 0.013 41.614 42.059 -0.764 0.000 1.098 253 L HN 0.260 nan 8.230 nan 0.000 0.456 254 N N -0.106 118.498 118.700 -0.160 0.000 2.735 254 N HA -0.150 4.590 4.740 0.000 0.000 0.248 254 N C -0.261 175.167 175.510 -0.136 0.000 1.083 254 N CA 0.370 53.355 53.050 -0.109 0.000 0.703 254 N CB -1.343 37.102 38.487 -0.069 0.000 1.005 254 N HN 0.073 nan 8.380 nan 0.000 0.550 255 V N 1.212 120.996 119.914 -0.217 0.000 2.427 255 V HA 0.147 4.267 4.120 0.000 0.000 0.268 255 V C 1.129 177.113 176.094 -0.185 0.000 1.046 255 V CA -0.109 62.000 62.300 -0.317 0.000 0.970 255 V CB 0.982 32.307 31.823 -0.831 0.000 1.001 255 V HN 0.093 nan 8.190 nan 0.000 0.476 256 R N 3.520 123.961 120.500 -0.099 0.000 2.297 256 R HA 0.625 4.965 4.340 0.000 0.000 0.308 256 R C -1.022 175.294 176.300 0.027 0.000 1.029 256 R CA -0.401 55.692 56.100 -0.011 0.000 0.929 256 R CB 1.623 31.924 30.300 0.003 0.000 1.046 256 R HN 0.539 nan 8.270 nan 0.000 0.461 257 V N 5.312 125.259 119.914 0.056 0.000 2.444 257 V HA 0.279 4.399 4.120 0.000 0.000 0.294 257 V C -1.671 174.456 176.094 0.056 0.000 1.022 257 V CA -1.299 61.039 62.300 0.064 0.000 0.850 257 V CB 1.958 33.847 31.823 0.110 0.000 0.992 257 V HN 0.805 nan 8.190 nan 0.000 0.426 258 P HA 0.090 nan 4.420 nan 0.000 0.258 258 P C 0.897 178.221 177.300 0.040 0.000 1.416 258 P CA 0.226 63.311 63.100 -0.024 0.000 0.927 258 P CB 0.119 31.743 31.700 -0.126 0.000 1.444 259 H N 1.346 120.444 119.070 0.046 0.000 2.321 259 H HA -0.087 4.469 4.556 0.000 0.000 0.300 259 H C 0.634 176.031 175.328 0.116 0.000 1.087 259 H CA 1.828 57.939 56.048 0.105 0.000 1.319 259 H CB 0.220 30.011 29.762 0.049 0.000 1.379 259 H HN 0.036 nan 8.280 nan 0.000 0.501 260 D N -0.052 120.446 120.400 0.163 0.000 2.262 260 D HA 0.055 4.695 4.640 0.000 0.000 0.212 260 D C 0.400 176.724 176.300 0.040 0.000 0.964 260 D CA 0.476 54.524 54.000 0.080 0.000 0.875 260 D CB 0.776 41.591 40.800 0.025 0.000 0.996 260 D HN 0.116 nan 8.370 nan 0.000 0.497 261 V N 1.099 121.024 119.914 0.018 0.000 2.808 261 V HA 0.389 4.509 4.120 0.000 0.000 0.308 261 V C 0.102 176.185 176.094 -0.019 0.000 1.099 261 V CA -1.370 60.943 62.300 0.021 0.000 0.920 261 V CB 2.091 33.944 31.823 0.050 0.000 1.014 261 V HN -0.038 nan 8.190 nan 0.000 0.425 262 V N 1.971 121.838 119.914 -0.078 0.000 2.785 262 V HA 0.736 4.856 4.120 0.000 0.000 0.300 262 V C -0.308 175.753 176.094 -0.055 0.000 1.062 262 V CA -0.252 61.966 62.300 -0.136 0.000 1.029 262 V CB 1.363 33.043 31.823 -0.239 0.000 1.024 262 V HN 0.746 nan 8.190 nan 0.000 0.477 263 I N 2.554 123.084 120.570 -0.066 0.000 2.619 263 I HA 0.710 4.880 4.170 0.000 0.000 0.292 263 I C 0.315 176.378 176.117 -0.090 0.000 1.100 263 I CA -0.502 60.770 61.300 -0.047 0.000 1.043 263 I CB 2.265 40.255 38.000 -0.018 0.000 1.239 263 I HN 0.944 nan 8.210 nan 0.000 0.420 264 G N 3.113 111.868 108.800 -0.075 0.000 2.513 264 G HA2 0.733 4.693 3.960 0.000 0.000 0.317 264 G HA3 0.733 4.693 3.960 0.000 0.000 0.317 264 G C -0.645 174.220 174.900 -0.058 0.000 1.277 264 G CA -0.547 44.501 45.100 -0.086 0.000 0.955 264 G HN 0.794 nan 8.290 nan 0.000 0.484 265 G N -0.720 108.030 108.800 -0.083 0.000 3.140 265 G HA2 0.634 4.594 3.960 0.000 0.000 0.271 265 G HA3 0.634 4.594 3.960 0.000 0.000 0.271 265 G C -1.904 173.098 174.900 0.170 0.000 1.370 265 G CA -0.943 44.159 45.100 0.003 0.000 1.014 265 G HN 0.690 nan 8.290 nan 0.000 0.541 266 Y N -0.247 120.146 120.300 0.156 0.000 2.512 266 Y HA 0.493 5.043 4.550 0.000 0.000 0.348 266 Y C 0.063 176.020 175.900 0.095 0.000 0.990 266 Y CA -0.096 58.077 58.100 0.121 0.000 1.033 266 Y CB 1.955 40.552 38.460 0.228 0.000 1.259 266 Y HN 0.855 nan 8.280 nan 0.000 0.461 267 D N 1.993 121.989 120.400 -0.673 0.000 4.658 267 D HA -0.260 4.380 4.640 0.000 0.000 0.304 267 D C -1.450 174.546 176.300 -0.507 0.000 2.363 267 D CA 1.580 55.214 54.000 -0.610 0.000 1.179 267 D CB -0.239 40.280 40.800 -0.468 0.000 1.091 267 D HN 0.749 nan 8.370 nan 0.000 1.274 268 D N 0.158 120.209 120.400 -0.582 0.000 2.714 268 D HA 0.339 4.979 4.640 0.000 0.000 0.264 268 D C -2.489 173.399 176.300 -0.687 0.000 1.231 268 D CA -0.796 52.810 54.000 -0.657 0.000 0.802 268 D CB 0.758 41.357 40.800 -0.336 0.000 1.319 268 D HN 0.076 nan 8.370 nan 0.000 0.528 269 P HA 0.155 nan 4.420 nan 0.000 0.274 269 P C 0.848 177.781 177.300 -0.610 0.000 1.237 269 P CA -0.243 62.453 63.100 -0.673 0.000 0.793 269 P CB 1.444 32.733 31.700 -0.687 0.000 0.977 270 E N 1.505 121.542 120.200 -0.272 0.000 2.130 270 E HA -0.178 4.172 4.350 0.000 0.000 0.196 270 E C 1.627 178.014 176.600 -0.355 0.000 0.998 270 E CA 1.674 57.995 56.400 -0.132 0.000 0.806 270 E CB -0.636 29.135 29.700 0.117 0.000 0.738 270 E HN 0.628 nan 8.360 nan 0.000 0.459 271 W N -0.797 120.197 121.300 -0.509 0.000 2.525 271 W HA -0.147 4.513 4.660 0.000 0.000 0.259 271 W C 0.802 176.913 176.519 -0.681 0.000 1.253 271 W CA 0.250 56.943 57.345 -1.086 0.000 1.262 271 W CB -1.022 28.160 29.460 -0.463 0.000 1.122 271 W HN 0.021 nan 8.180 nan 0.000 0.607 272 Y N 2.493 122.246 120.300 -0.911 0.000 2.207 272 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 272 Y C 2.935 178.609 175.900 -0.376 0.000 1.156 272 Y CA 1.668 59.368 58.100 -0.666 0.000 1.182 272 Y CB -1.250 36.826 38.460 -0.639 0.000 0.979 272 Y HN -0.056 nan 8.280 nan 0.000 0.521 273 S N -0.391 115.194 115.700 -0.192 0.000 2.442 273 S HA -0.126 4.344 4.470 0.000 0.000 0.236 273 S C 1.007 175.654 174.600 0.078 0.000 1.007 273 S CA 1.278 59.452 58.200 -0.044 0.000 0.965 273 S CB -0.602 62.623 63.200 0.042 0.000 0.773 273 S HN 0.614 nan 8.310 nan 0.000 0.504 274 F N -0.062 119.959 119.950 0.119 0.000 2.775 274 F HA 0.574 5.101 4.527 0.000 0.000 0.313 274 F C -0.157 175.726 175.800 0.138 0.000 1.121 274 F CA -1.032 57.036 58.000 0.113 0.000 1.206 274 F CB -0.070 38.991 39.000 0.101 0.000 1.052 274 F HN -0.060 nan 8.300 nan 0.000 0.524 275 V N -2.491 117.518 119.914 0.158 0.000 3.001 275 V HA 0.937 5.057 4.120 0.000 0.000 0.314 275 V C 0.758 176.907 176.094 0.091 0.000 1.099 275 V CA -0.649 61.754 62.300 0.173 0.000 0.989 275 V CB 1.016 32.985 31.823 0.243 0.000 1.040 275 V HN 0.632 nan 8.190 nan 0.000 0.434 276 G N 1.393 110.246 108.800 0.089 0.000 2.283 276 G HA2 0.079 4.039 3.960 0.000 0.000 0.280 276 G HA3 0.079 4.039 3.960 0.000 0.000 0.280 276 G C 1.083 175.996 174.900 0.022 0.000 1.029 276 G CA 1.016 46.148 45.100 0.052 0.000 0.840 276 G HN 2.748 nan 8.290 nan 0.000 0.505 277 A N -2.313 120.531 122.820 0.041 0.000 2.829 277 A HA 0.409 4.729 4.320 0.000 0.000 0.267 277 A C 2.153 179.744 177.584 0.011 0.000 1.370 277 A CA 1.611 53.666 52.037 0.030 0.000 0.900 277 A CB -1.508 17.502 19.000 0.018 0.000 1.044 277 A HN 3.137 nan 8.150 nan 0.000 0.691 278 G N -1.798 107.003 108.800 0.002 0.000 3.338 278 G HA2 0.267 4.227 3.960 0.000 0.000 0.686 278 G HA3 0.267 4.227 3.960 0.000 0.000 0.686 278 G C -0.653 174.186 174.900 -0.101 0.000 1.053 278 G CA -0.327 44.752 45.100 -0.035 0.000 0.852 278 G HN 1.312 nan 8.290 nan 0.000 0.545 279 I N 2.761 123.214 120.570 -0.195 0.000 2.379 279 I HA 0.211 4.381 4.170 0.000 0.000 0.290 279 I C 1.458 177.431 176.117 -0.241 0.000 1.063 279 I CA -0.002 61.092 61.300 -0.344 0.000 1.351 279 I CB 0.377 37.851 38.000 -0.878 0.000 1.410 279 I HN 0.472 nan 8.210 nan 0.000 0.505 280 T N 5.666 120.112 114.554 -0.180 0.000 2.888 280 T HA 0.233 4.583 4.350 0.000 0.000 0.301 280 T C 0.485 175.111 174.700 -0.123 0.000 1.001 280 T CA 0.359 62.385 62.100 -0.123 0.000 1.147 280 T CB 0.478 69.282 68.868 -0.108 0.000 0.931 280 T HN 0.757 nan 8.240 nan 0.000 0.541 281 T N 2.539 117.056 114.554 -0.062 0.000 2.894 281 T HA 0.539 4.889 4.350 0.000 0.000 0.309 281 T C -1.726 172.982 174.700 0.013 0.000 1.208 281 T CA -0.791 61.300 62.100 -0.015 0.000 1.016 281 T CB 0.834 69.754 68.868 0.088 0.000 1.192 281 T HN 0.376 nan 8.240 nan 0.000 0.491 282 F N 4.989 124.850 119.950 -0.148 0.000 2.405 282 F HA 0.698 5.225 4.527 0.000 0.000 0.355 282 F C -0.951 174.753 175.800 -0.160 0.000 1.121 282 F CA -0.807 57.095 58.000 -0.164 0.000 1.112 282 F CB 0.816 39.639 39.000 -0.294 0.000 1.126 282 F HN 0.308 nan 8.300 nan 0.000 0.481 283 V N 8.721 128.122 119.914 -0.854 0.000 2.357 283 V HA 0.401 4.521 4.120 0.000 0.000 0.284 283 V C -2.072 173.401 176.094 -1.034 0.000 1.018 283 V CA -1.806 60.009 62.300 -0.808 0.000 0.841 283 V CB 1.168 32.734 31.823 -0.429 0.000 0.991 283 V HN 0.653 nan 8.190 nan 0.000 0.437 284 P HA 0.283 nan 4.420 nan 0.000 0.274 284 P C -2.737 174.203 177.300 -0.599 0.000 1.237 284 P CA -2.068 60.605 63.100 -0.712 0.000 0.793 284 P CB 0.285 31.673 31.700 -0.521 0.000 0.977 285 P HA 0.160 nan 4.420 nan 0.000 0.241 285 P C 0.794 177.964 177.300 -0.216 0.000 1.780 285 P CA -0.100 62.858 63.100 -0.236 0.000 1.111 285 P CB -0.282 31.350 31.700 -0.113 0.000 1.852 286 H N 1.432 120.395 119.070 -0.178 0.000 2.319 286 H HA -0.157 4.399 4.556 0.000 0.000 0.299 286 H C 1.658 176.908 175.328 -0.130 0.000 1.092 286 H CA 1.671 57.603 56.048 -0.194 0.000 1.302 286 H CB -0.024 29.588 29.762 -0.251 0.000 1.373 286 H HN 0.457 nan 8.280 nan 0.000 0.497 287 E N 0.618 120.830 120.200 0.019 0.000 2.051 287 E HA -0.157 4.193 4.350 0.000 0.000 0.192 287 E C 2.041 178.634 176.600 -0.010 0.000 0.991 287 E CA 0.692 57.089 56.400 -0.006 0.000 0.799 287 E CB 0.288 29.979 29.700 -0.016 0.000 0.748 287 E HN 0.312 nan 8.360 nan 0.000 0.449 288 E N 0.286 120.474 120.200 -0.019 0.000 2.085 288 E HA -0.189 4.161 4.350 0.000 0.000 0.194 288 E C 2.114 178.710 176.600 -0.008 0.000 0.994 288 E CA 1.088 57.479 56.400 -0.014 0.000 0.801 288 E CB -0.237 29.452 29.700 -0.017 0.000 0.743 288 E HN 0.411 nan 8.360 nan 0.000 0.453 289 M N -0.524 119.066 119.600 -0.017 0.000 2.117 289 M HA -0.103 4.377 4.480 0.000 0.000 0.262 289 M C 2.301 178.604 176.300 0.006 0.000 1.065 289 M CA 1.704 57.001 55.300 -0.005 0.000 1.114 289 M CB -0.460 32.129 32.600 -0.019 0.000 1.361 289 M HN 0.115 nan 8.290 nan 0.000 0.408 290 G N 0.436 109.238 108.800 0.003 0.000 2.402 290 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 290 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 290 G C 1.606 176.511 174.900 0.008 0.000 1.162 290 G CA 0.620 45.724 45.100 0.006 0.000 0.777 290 G HN 0.374 nan 8.290 nan 0.000 0.539 291 K N 0.058 120.462 120.400 0.006 0.000 2.032 291 K HA -0.105 4.215 4.320 0.000 0.000 0.209 291 K C 2.397 179.004 176.600 0.013 0.000 1.048 291 K CA 1.419 57.712 56.287 0.010 0.000 0.927 291 K CB -0.106 32.398 32.500 0.007 0.000 0.712 291 K HN 0.223 nan 8.250 nan 0.000 0.441 292 E N 0.894 121.101 120.200 0.013 0.000 2.106 292 E HA -0.109 4.241 4.350 0.000 0.000 0.192 292 E C 1.744 178.356 176.600 0.019 0.000 0.984 292 E CA 1.306 57.716 56.400 0.017 0.000 0.806 292 E CB -0.131 29.579 29.700 0.018 0.000 0.750 292 E HN 0.295 nan 8.360 nan 0.000 0.458 293 A N -0.124 122.707 122.820 0.018 0.000 1.933 293 A HA -0.144 4.176 4.320 0.000 0.000 0.218 293 A C 2.452 180.041 177.584 0.008 0.000 1.175 293 A CA 1.656 53.704 52.037 0.017 0.000 0.628 293 A CB -0.668 18.342 19.000 0.018 0.000 0.814 293 A HN 0.198 nan 8.150 nan 0.000 0.444 294 V N -0.270 119.648 119.914 0.007 0.000 2.323 294 V HA -0.202 3.918 4.120 0.000 0.000 0.244 294 V C 2.601 178.700 176.094 0.008 0.000 1.041 294 V CA 2.022 64.322 62.300 0.001 0.000 1.025 294 V CB -0.769 31.062 31.823 0.013 0.000 0.656 294 V HN 0.605 nan 8.190 nan 0.000 0.451 295 R N -0.265 120.246 120.500 0.019 0.000 2.096 295 R HA -0.190 4.150 4.340 0.000 0.000 0.240 295 R C 2.283 178.597 176.300 0.023 0.000 1.139 295 R CA 1.845 57.960 56.100 0.024 0.000 0.952 295 R CB -0.348 29.966 30.300 0.024 0.000 0.854 295 R HN 0.435 nan 8.270 nan 0.000 0.436 296 L N 0.294 121.530 121.223 0.022 0.000 2.093 296 L HA -0.180 4.160 4.340 0.000 0.000 0.208 296 L C 2.419 179.303 176.870 0.023 0.000 1.085 296 L CA 0.486 55.342 54.840 0.027 0.000 0.755 296 L CB -0.267 41.813 42.059 0.035 0.000 0.904 296 L HN 0.251 nan 8.230 nan 0.000 0.435 297 L N -0.836 120.389 121.223 0.002 0.000 2.072 297 L HA -0.121 4.219 4.340 0.000 0.000 0.205 297 L C 2.351 179.195 176.870 -0.043 0.000 1.079 297 L CA 1.467 56.291 54.840 -0.026 0.000 0.752 297 L CB -0.260 41.756 42.059 -0.071 0.000 0.906 297 L HN -0.102 nan 8.230 nan 0.000 0.436 298 V N 0.060 119.954 119.914 -0.032 0.000 2.332 298 V HA -0.309 3.811 4.120 0.000 0.000 0.248 298 V C 2.194 178.312 176.094 0.040 0.000 1.055 298 V CA 2.002 64.311 62.300 0.015 0.000 1.038 298 V CB -0.827 31.040 31.823 0.072 0.000 0.651 298 V HN 0.467 nan 8.190 nan 0.000 0.450 299 D N -0.233 120.187 120.400 0.034 0.000 2.144 299 D HA -0.118 4.522 4.640 0.000 0.000 0.199 299 D C 2.094 178.416 176.300 0.036 0.000 0.984 299 D CA 0.983 55.004 54.000 0.036 0.000 0.834 299 D CB -0.207 40.612 40.800 0.032 0.000 0.955 299 D HN 0.321 nan 8.370 nan 0.000 0.465 300 L N 0.221 121.464 121.223 0.035 0.000 2.141 300 L HA -0.070 4.270 4.340 0.000 0.000 0.209 300 L C 2.221 179.116 176.870 0.042 0.000 1.094 300 L CA 0.602 55.469 54.840 0.045 0.000 0.763 300 L CB -0.063 42.035 42.059 0.065 0.000 0.908 300 L HN 0.028 nan 8.230 nan 0.000 0.437 301 I N -0.614 119.974 120.570 0.031 0.000 2.286 301 I HA -0.266 3.904 4.170 0.000 0.000 0.245 301 I C 2.406 178.558 176.117 0.060 0.000 1.104 301 I CA 1.155 62.479 61.300 0.041 0.000 1.397 301 I CB -0.043 37.977 38.000 0.033 0.000 1.072 301 I HN 0.211 nan 8.210 nan 0.000 0.417 302 E N 0.846 121.083 120.200 0.062 0.000 2.051 302 E HA -0.064 4.286 4.350 0.000 0.000 0.189 302 E C 0.037 176.662 176.600 0.041 0.000 0.979 302 E CA 0.629 57.063 56.400 0.057 0.000 0.803 302 E CB 0.301 30.037 29.700 0.061 0.000 0.761 302 E HN 0.374 nan 8.360 nan 0.000 0.451 303 N N 1.088 119.810 118.700 0.037 0.000 2.609 303 N HA 0.137 4.877 4.740 0.000 0.000 0.234 303 N C -2.217 173.309 175.510 0.027 0.000 1.001 303 N CA -1.233 51.834 53.050 0.028 0.000 0.926 303 N CB 1.489 39.991 38.487 0.024 0.000 1.130 303 N HN 0.001 nan 8.380 nan 0.000 0.510 304 P HA -0.192 nan 4.420 nan 0.000 0.216 304 P C -0.284 177.025 177.300 0.015 0.000 1.153 304 P CA 1.537 64.652 63.100 0.024 0.000 0.858 304 P CB 0.331 32.043 31.700 0.020 0.000 0.789 309 G N 2.244 111.057 108.800 0.021 0.000 2.846 309 G HA2 0.626 4.587 3.960 0.000 0.000 0.299 309 G HA3 0.626 4.587 3.960 0.000 0.000 0.299 309 G C -1.610 173.311 174.900 0.034 0.000 1.242 309 G CA -0.662 44.453 45.100 0.025 0.000 0.800 309 G HN 0.687 nan 8.290 nan 0.000 0.538 310 D N -0.037 120.383 120.400 0.033 0.000 2.341 310 D HA 0.448 5.088 4.640 0.000 0.000 0.245 310 D C -0.163 176.157 176.300 0.034 0.000 1.106 310 D CA 0.097 54.120 54.000 0.038 0.000 0.905 310 D CB 2.007 42.830 40.800 0.037 0.000 1.202 310 D HN 0.122 nan 8.370 nan 0.000 0.426 311 V N 1.833 121.770 119.914 0.037 0.000 2.409 311 V HA 0.284 4.405 4.120 0.000 0.000 0.291 311 V C -0.083 176.036 176.094 0.041 0.000 1.020 311 V CA -0.807 61.514 62.300 0.035 0.000 0.848 311 V CB 1.920 33.762 31.823 0.032 0.000 0.990 311 V HN 0.260 nan 8.190 nan 0.000 0.430 312 V N 6.720 126.659 119.914 0.042 0.000 2.357 312 V HA 0.508 4.628 4.120 0.000 0.000 0.284 312 V C -0.151 175.976 176.094 0.055 0.000 1.018 312 V CA -0.434 61.898 62.300 0.052 0.000 0.841 312 V CB 1.424 33.278 31.823 0.051 0.000 0.991 312 V HN 0.628 nan 8.190 nan 0.000 0.437 313 L N 4.275 125.536 121.223 0.063 0.000 2.334 313 L HA 0.593 4.933 4.340 0.000 0.000 0.272 313 L C -0.175 176.751 176.870 0.092 0.000 1.020 313 L CA -0.767 54.108 54.840 0.059 0.000 0.812 313 L CB 1.713 43.793 42.059 0.034 0.000 1.264 313 L HN 0.501 nan 8.230 nan 0.000 0.439 314 Q N 1.452 121.306 119.800 0.089 0.000 2.257 314 Q HA 0.415 4.755 4.340 0.000 0.000 0.255 314 Q C 0.128 176.210 176.000 0.137 0.000 0.920 314 Q CA -0.314 55.572 55.803 0.138 0.000 0.927 314 Q CB 1.927 30.730 28.738 0.109 0.000 1.229 314 Q HN 0.809 nan 8.270 nan 0.000 0.433 315 G N 1.325 110.285 108.800 0.267 0.000 2.531 315 G HA2 0.458 4.418 3.960 0.000 0.000 0.281 315 G HA3 0.458 4.418 3.960 0.000 0.000 0.281 315 G C -0.662 174.357 174.900 0.198 0.000 1.382 315 G CA -0.401 44.753 45.100 0.090 0.000 1.045 315 G HN 0.610 nan 8.290 nan 0.000 0.533 316 Q N -1.710 118.106 119.800 0.027 0.000 2.397 316 Q HA 0.609 4.949 4.340 0.000 0.000 0.275 316 Q C -1.654 174.421 176.000 0.125 0.000 1.090 316 Q CA -0.888 54.975 55.803 0.101 0.000 0.809 316 Q CB 2.384 31.129 28.738 0.012 0.000 1.362 316 Q HN 0.288 nan 8.270 nan 0.000 0.431 317 V N 3.688 123.699 119.914 0.162 0.000 2.406 317 V HA 0.332 4.452 4.120 0.000 0.000 0.272 317 V C -0.096 176.011 176.094 0.022 0.000 1.043 317 V CA -0.406 61.959 62.300 0.108 0.000 0.915 317 V CB 0.832 32.701 31.823 0.076 0.000 0.988 317 V HN 0.686 nan 8.190 nan 0.000 0.466 318 I N 6.237 126.801 120.570 -0.010 0.000 2.312 318 I HA 0.339 4.509 4.170 0.000 0.000 0.290 318 I C -0.218 175.880 176.117 -0.033 0.000 1.008 318 I CA -0.329 60.955 61.300 -0.027 0.000 1.226 318 I CB 1.187 39.162 38.000 -0.042 0.000 1.371 318 I HN 0.369 nan 8.210 nan 0.000 0.468 319 L N 7.623 128.828 121.223 -0.031 0.000 2.319 319 L HA 0.449 4.790 4.340 0.000 0.000 0.280 319 L C 0.439 177.285 176.870 -0.039 0.000 1.099 319 L CA -0.014 54.802 54.840 -0.039 0.000 0.828 319 L CB 0.438 42.477 42.059 -0.034 0.000 1.150 319 L HN 0.668 nan 8.230 nan 0.000 0.442 320 R N 1.322 121.792 120.500 -0.050 0.000 3.080 320 R HA 0.394 4.734 4.340 0.000 0.000 0.248 320 R C 0.958 177.228 176.300 -0.051 0.000 1.324 320 R CA -0.470 55.603 56.100 -0.045 0.000 1.036 320 R CB 0.475 30.744 30.300 -0.052 0.000 1.360 320 R HN 0.612 nan 8.270 nan 0.000 0.479 321 G N -0.069 108.706 108.800 -0.042 0.000 2.572 321 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 321 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 321 G C 1.258 176.120 174.900 -0.064 0.000 1.133 321 G CA 0.833 45.909 45.100 -0.040 0.000 0.791 321 G HN 0.537 nan 8.290 nan 0.000 0.538 322 S N 1.175 116.827 115.700 -0.079 0.000 2.423 322 S HA -0.106 4.364 4.470 0.000 0.000 0.231 322 S C 2.300 176.825 174.600 -0.124 0.000 1.014 322 S CA 1.581 59.726 58.200 -0.092 0.000 0.965 322 S CB -0.344 62.793 63.200 -0.104 0.000 0.785 322 S HN 0.427 nan 8.310 nan 0.000 0.495 323 S N 0.950 116.573 115.700 -0.129 0.000 2.528 323 S HA 0.164 4.634 4.470 0.000 0.000 0.219 323 S C 0.828 175.318 174.600 -0.183 0.000 0.985 323 S CA 0.138 58.249 58.200 -0.148 0.000 0.914 323 S CB -0.540 62.584 63.200 -0.127 0.000 0.776 323 S HN 0.758 nan 8.310 nan 0.000 0.526 324 T N -0.401 114.045 114.554 -0.181 0.000 2.924 324 T HA 0.564 4.914 4.350 0.000 0.000 0.291 324 T C -0.605 173.951 174.700 -0.239 0.000 1.045 324 T CA -0.859 61.135 62.100 -0.177 0.000 1.015 324 T CB 1.416 70.237 68.868 -0.079 0.000 1.103 324 T HN 0.175 nan 8.240 nan 0.000 0.496 325 H N 0.000 119.045 119.070 -0.041 0.000 2.539 325 H HA 0.000 4.556 4.556 0.000 0.000 0.296 325 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 325 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496