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_B DATA FIRST_RESID 64 DATA SEQUENCE SALVGVIVPD LSNEYYSESL QTIQQDLKAA GYQMLVAEAN SVQAQDVVME DATA SEQUENCE SLISIQAAGI IHVPVXXXXA PEGIPMVQLT RGELGPGFPR VLCDDEAGFF DATA SEQUENCE QLTESVLGGS GMNIAALVGE ESLSTTQERM RGISHAASIY GAEVTFHFGH DATA SEQUENCE YSVESGEEMA QVVFNNGLPD ALIVASPRLM AGVMRAFTRL NVRVPHDVVI DATA SEQUENCE GGYDDPEWYS FVGAGITTFV PPHEEMGKEA VRLLVDLIEN PELPTGDVVL 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 0.000 174.656 174.600 0.094 0.000 1.055 64 S CA 0.000 58.238 58.200 0.063 0.000 1.107 64 S CB 0.000 63.220 63.200 0.033 0.000 0.593 65 A N 0.652 123.517 122.820 0.077 0.000 2.564 65 A HA 0.678 4.998 4.320 0.000 0.000 0.279 65 A C -0.378 177.319 177.584 0.190 0.000 1.232 65 A CA 0.124 52.206 52.037 0.076 0.000 0.950 65 A CB 0.090 19.063 19.000 -0.045 0.000 1.138 65 A HN 0.223 nan 8.150 nan 0.000 0.526 66 L N 0.450 121.774 121.223 0.168 0.000 2.313 66 L HA 0.499 4.839 4.340 0.000 0.000 0.283 66 L C -0.540 176.391 176.870 0.101 0.000 1.013 66 L CA -0.326 54.586 54.840 0.121 0.000 0.816 66 L CB 1.887 43.985 42.059 0.064 0.000 1.236 66 L HN -0.004 nan 8.230 nan 0.000 0.419 67 V N 2.811 122.769 119.914 0.074 0.000 2.384 67 V HA 0.626 4.746 4.120 0.000 0.000 0.287 67 V C 0.634 176.731 176.094 0.005 0.000 1.020 67 V CA -0.787 61.515 62.300 0.003 0.000 0.850 67 V CB 1.484 33.271 31.823 -0.060 0.000 0.987 67 V HN 0.838 nan 8.190 nan 0.000 0.436 68 G N 3.725 112.521 108.800 -0.007 0.000 2.403 68 G HA2 0.486 4.446 3.960 0.000 0.000 0.259 68 G HA3 0.486 4.446 3.960 0.000 0.000 0.259 68 G C -0.689 174.209 174.900 -0.002 0.000 1.244 68 G CA -0.167 44.928 45.100 -0.007 0.000 0.849 68 G HN 0.566 nan 8.290 nan 0.000 0.532 69 V N 3.941 123.858 119.914 0.005 0.000 2.407 69 V HA 0.353 4.473 4.120 0.000 0.000 0.291 69 V C -0.104 175.998 176.094 0.012 0.000 1.018 69 V CA -0.504 61.806 62.300 0.016 0.000 0.842 69 V CB 1.230 33.061 31.823 0.014 0.000 0.996 69 V HN 0.625 nan 8.190 nan 0.000 0.426 70 I N 6.152 126.741 120.570 0.031 0.000 2.339 70 I HA 0.645 4.815 4.170 0.000 0.000 0.290 70 I C -0.109 175.993 176.117 -0.024 0.000 0.994 70 I CA -0.848 60.459 61.300 0.012 0.000 1.191 70 I CB 1.766 39.780 38.000 0.023 0.000 1.343 70 I HN 0.496 nan 8.210 nan 0.000 0.458 71 V N 3.415 123.279 119.914 -0.083 0.000 2.960 71 V HA 0.571 4.692 4.120 0.000 0.000 0.315 71 V C -2.448 173.498 176.094 -0.246 0.000 1.087 71 V CA -1.775 60.388 62.300 -0.228 0.000 0.982 71 V CB 1.683 33.399 31.823 -0.179 0.000 1.039 71 V HN 0.422 nan 8.190 nan 0.000 0.437 72 P HA 0.110 nan 4.420 nan 0.000 0.218 72 P C -0.233 177.016 177.300 -0.085 0.000 1.152 72 P CA 1.273 64.240 63.100 -0.221 0.000 0.826 72 P CB 0.177 31.736 31.700 -0.235 0.000 0.790 73 D N -1.787 118.579 120.400 -0.056 0.000 2.616 73 D HA 0.169 4.809 4.640 0.000 0.000 0.238 73 D C 0.597 176.977 176.300 0.133 0.000 1.354 73 D CA -0.359 53.696 54.000 0.092 0.000 0.970 73 D CB 0.617 41.533 40.800 0.192 0.000 1.369 73 D HN -0.254 nan 8.370 nan 0.000 0.585 74 L N 2.031 123.302 121.223 0.080 0.000 2.141 74 L HA -0.070 4.271 4.340 0.000 0.000 0.209 74 L C 2.049 178.972 176.870 0.089 0.000 1.094 74 L CA 1.385 56.270 54.840 0.075 0.000 0.763 74 L CB -0.141 41.944 42.059 0.043 0.000 0.908 74 L HN 0.455 nan 8.230 nan 0.000 0.437 75 S N -1.873 113.883 115.700 0.094 0.000 2.593 75 S HA -0.011 4.459 4.470 0.000 0.000 0.217 75 S C 0.783 175.448 174.600 0.107 0.000 0.966 75 S CA -0.308 57.943 58.200 0.085 0.000 0.914 75 S CB -0.490 62.754 63.200 0.073 0.000 0.776 75 S HN 0.305 nan 8.310 nan 0.000 0.523 76 N N 2.980 121.776 118.700 0.160 0.000 2.430 76 N HA 0.117 4.857 4.740 0.000 0.000 0.265 76 N C 0.785 176.362 175.510 0.111 0.000 1.100 76 N CA -0.266 52.889 53.050 0.174 0.000 0.961 76 N CB 1.226 39.892 38.487 0.298 0.000 1.075 76 N HN 0.557 nan 8.380 nan 0.000 0.478 77 E N 3.175 123.401 120.200 0.042 0.000 2.418 77 E HA -0.216 4.134 4.350 0.000 0.000 0.197 77 E C 0.881 177.410 176.600 -0.119 0.000 1.026 77 E CA 0.808 57.178 56.400 -0.050 0.000 0.862 77 E CB -0.287 29.363 29.700 -0.082 0.000 0.799 77 E HN 0.714 nan 8.360 nan 0.000 0.518 78 Y N 0.507 120.673 120.300 -0.224 0.000 2.200 78 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 78 Y C 0.984 176.717 175.900 -0.277 0.000 1.137 78 Y CA 1.413 59.344 58.100 -0.281 0.000 1.163 78 Y CB -0.146 38.066 38.460 -0.413 0.000 0.988 78 Y HN 0.055 nan 8.280 nan 0.000 0.518 79 Y N -0.995 119.264 120.300 -0.069 0.000 2.436 79 Y HA 0.006 4.556 4.550 0.000 0.000 0.288 79 Y C 2.798 178.626 175.900 -0.120 0.000 1.112 79 Y CA 0.926 58.942 58.100 -0.140 0.000 1.220 79 Y CB -0.829 37.612 38.460 -0.031 0.000 1.073 79 Y HN 0.185 nan 8.280 nan 0.000 0.552 80 S N -0.526 115.193 115.700 0.032 0.000 2.496 80 S HA -0.080 4.390 4.470 0.000 0.000 0.224 80 S C 1.559 176.101 174.600 -0.096 0.000 0.996 80 S CA 0.647 58.839 58.200 -0.013 0.000 0.927 80 S CB -0.204 62.998 63.200 0.003 0.000 0.774 80 S HN 0.466 nan 8.310 nan 0.000 0.524 81 E N 1.517 121.584 120.200 -0.222 0.000 2.208 81 E HA -0.074 4.276 4.350 0.000 0.000 0.193 81 E C 1.983 178.472 176.600 -0.184 0.000 0.988 81 E CA 1.166 57.378 56.400 -0.314 0.000 0.828 81 E CB -0.042 29.207 29.700 -0.751 0.000 0.763 81 E HN 0.829 nan 8.360 nan 0.000 0.478 82 S N 0.045 115.678 115.700 -0.112 0.000 2.501 82 S HA 0.045 4.515 4.470 0.000 0.000 0.220 82 S C 1.992 176.580 174.600 -0.020 0.000 0.997 82 S CA -0.067 58.117 58.200 -0.027 0.000 0.919 82 S CB -0.193 63.008 63.200 0.001 0.000 0.778 82 S HN 0.148 nan 8.310 nan 0.000 0.523 83 L N 1.108 122.317 121.223 -0.025 0.000 2.079 83 L HA -0.163 4.177 4.340 0.000 0.000 0.210 83 L C 3.052 179.917 176.870 -0.008 0.000 1.081 83 L CA 1.373 56.208 54.840 -0.009 0.000 0.752 83 L CB -0.635 41.421 42.059 -0.005 0.000 0.896 83 L HN 0.390 nan 8.230 nan 0.000 0.433 84 Q N -0.643 119.147 119.800 -0.017 0.000 2.050 84 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 84 Q C 2.214 178.211 176.000 -0.004 0.000 0.980 84 Q CA 2.043 57.840 55.803 -0.011 0.000 0.840 84 Q CB -0.772 27.955 28.738 -0.019 0.000 0.898 84 Q HN 0.488 nan 8.270 nan 0.000 0.424 85 T N 2.154 116.705 114.554 -0.006 0.000 2.708 85 T HA -0.093 4.257 4.350 0.000 0.000 0.266 85 T C 2.102 176.806 174.700 0.006 0.000 1.037 85 T CA 1.013 63.114 62.100 0.001 0.000 1.146 85 T CB -0.263 68.606 68.868 0.001 0.000 0.865 85 T HN 0.175 nan 8.240 nan 0.000 0.435 86 I N 0.895 121.468 120.570 0.006 0.000 2.163 86 I HA -0.251 3.919 4.170 0.000 0.000 0.243 86 I C 2.897 179.024 176.117 0.017 0.000 1.085 86 I CA 1.475 62.781 61.300 0.009 0.000 1.347 86 I CB -0.422 37.582 38.000 0.007 0.000 1.044 86 I HN 0.321 nan 8.210 nan 0.000 0.408 87 Q N 0.672 120.482 119.800 0.016 0.000 2.050 87 Q HA -0.284 4.056 4.340 0.000 0.000 0.202 87 Q C 2.265 178.282 176.000 0.029 0.000 0.980 87 Q CA 1.809 57.626 55.803 0.024 0.000 0.840 87 Q CB -0.021 28.727 28.738 0.017 0.000 0.898 87 Q HN 0.537 nan 8.270 nan 0.000 0.424 88 Q N 0.049 119.862 119.800 0.021 0.000 2.061 88 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 88 Q C 1.570 177.588 176.000 0.030 0.000 0.984 88 Q CA 1.766 57.582 55.803 0.021 0.000 0.846 88 Q CB 0.056 28.801 28.738 0.013 0.000 0.902 88 Q HN 0.435 nan 8.270 nan 0.000 0.421 89 D N 0.133 120.551 120.400 0.031 0.000 2.183 89 D HA -0.067 4.573 4.640 0.000 0.000 0.203 89 D C 1.693 178.032 176.300 0.065 0.000 0.969 89 D CA 0.690 54.713 54.000 0.038 0.000 0.842 89 D CB 0.033 40.849 40.800 0.026 0.000 0.957 89 D HN 0.146 nan 8.370 nan 0.000 0.484 90 L N 0.410 121.675 121.223 0.071 0.000 2.056 90 L HA -0.106 4.234 4.340 0.000 0.000 0.207 90 L C 2.391 179.361 176.870 0.166 0.000 1.078 90 L CA 0.958 55.877 54.840 0.131 0.000 0.749 90 L CB -0.280 41.840 42.059 0.102 0.000 0.901 90 L HN -0.019 nan 8.230 nan 0.000 0.433 91 K N 0.582 121.038 120.400 0.094 0.000 2.057 91 K HA -0.203 4.117 4.320 0.000 0.000 0.207 91 K C 2.062 178.689 176.600 0.045 0.000 1.049 91 K CA 1.512 57.835 56.287 0.060 0.000 0.931 91 K CB -0.071 32.450 32.500 0.036 0.000 0.714 91 K HN 0.279 nan 8.250 nan 0.000 0.440 92 A N 0.672 123.521 122.820 0.049 0.000 2.019 92 A HA -0.042 4.278 4.320 0.000 0.000 0.219 92 A C 2.040 179.653 177.584 0.049 0.000 1.164 92 A CA 1.683 53.743 52.037 0.038 0.000 0.644 92 A CB -0.378 18.643 19.000 0.034 0.000 0.805 92 A HN 0.442 nan 8.150 nan 0.000 0.449 93 A N -1.854 121.028 122.820 0.103 0.000 2.275 93 A HA 0.439 4.759 4.320 0.000 0.000 0.212 93 A C 1.577 179.165 177.584 0.008 0.000 1.201 93 A CA 1.042 53.169 52.037 0.150 0.000 0.843 93 A CB -0.751 18.437 19.000 0.313 0.000 0.873 93 A HN 1.849 nan 8.150 nan 0.000 0.492 94 G N -1.884 106.880 108.800 -0.060 0.000 2.142 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 94 G C -0.340 174.317 174.900 -0.405 0.000 1.015 94 G CA 0.224 45.180 45.100 -0.240 0.000 0.716 94 G HN 0.430 nan 8.290 nan 0.000 0.508 95 Y N -0.811 119.491 120.300 0.003 0.000 2.485 95 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 95 Y C 0.260 176.162 175.900 0.004 0.000 0.998 95 Y CA -1.076 57.027 58.100 0.004 0.000 1.059 95 Y CB 1.760 40.223 38.460 0.006 0.000 1.234 95 Y HN 0.070 nan 8.280 nan 0.000 0.461 96 Q N 3.262 123.162 119.800 0.167 0.000 2.290 96 Q HA 0.321 4.661 4.340 0.000 0.000 0.259 96 Q C -0.858 175.194 176.000 0.087 0.000 0.941 96 Q CA -0.577 55.282 55.803 0.093 0.000 0.912 96 Q CB 1.908 30.682 28.738 0.059 0.000 1.244 96 Q HN 0.846 nan 8.270 nan 0.000 0.441 97 M N 4.819 124.455 119.600 0.060 0.000 2.180 97 M HA 0.370 4.850 4.480 0.000 0.000 0.358 97 M C -1.356 174.961 176.300 0.029 0.000 1.233 97 M CA -0.212 55.112 55.300 0.041 0.000 1.114 97 M CB 0.436 33.054 32.600 0.032 0.000 1.594 97 M HN 0.460 nan 8.290 nan 0.000 0.467 98 L N 5.914 127.151 121.223 0.022 0.000 2.356 98 L HA 0.565 4.906 4.340 0.000 0.000 0.277 98 L C -1.014 175.861 176.870 0.009 0.000 0.996 98 L CA -1.026 53.823 54.840 0.015 0.000 0.822 98 L CB 1.970 44.037 42.059 0.014 0.000 1.256 98 L HN 0.441 nan 8.230 nan 0.000 0.413 99 V N 2.184 122.103 119.914 0.008 0.000 2.481 99 V HA 0.804 4.924 4.120 0.000 0.000 0.286 99 V C 0.295 176.390 176.094 0.001 0.000 1.042 99 V CA -0.404 61.899 62.300 0.005 0.000 0.928 99 V CB 1.450 33.278 31.823 0.008 0.000 0.986 99 V HN 0.876 nan 8.190 nan 0.000 0.462 100 A N 3.376 126.193 122.820 -0.004 0.000 2.479 100 A HA 0.837 5.157 4.320 0.000 0.000 0.296 100 A C -0.717 176.859 177.584 -0.013 0.000 1.121 100 A CA -0.697 51.336 52.037 -0.007 0.000 0.743 100 A CB 1.736 20.729 19.000 -0.011 0.000 1.323 100 A HN 0.844 nan 8.150 nan 0.000 0.415 101 E N 0.413 120.606 120.200 -0.012 0.000 2.176 101 E HA 0.646 4.996 4.350 0.000 0.000 0.267 101 E C -0.950 175.639 176.600 -0.017 0.000 0.893 101 E CA -0.716 55.673 56.400 -0.018 0.000 0.761 101 E CB 1.547 31.244 29.700 -0.005 0.000 1.133 101 E HN 1.035 nan 8.360 nan 0.000 0.409 102 A N 4.408 127.211 122.820 -0.027 0.000 2.442 102 A HA 0.336 4.656 4.320 0.000 0.000 0.284 102 A C -0.629 176.943 177.584 -0.020 0.000 1.058 102 A CA -0.752 51.275 52.037 -0.017 0.000 0.738 102 A CB 1.297 20.289 19.000 -0.013 0.000 1.242 102 A HN 0.670 nan 8.150 nan 0.000 0.421 103 N N 0.466 119.163 118.700 -0.005 0.000 2.197 103 N HA 0.116 4.856 4.740 0.000 0.000 0.201 103 N C 0.313 175.831 175.510 0.013 0.000 1.148 103 N CA 0.909 53.962 53.050 0.005 0.000 0.883 103 N CB 0.623 39.123 38.487 0.021 0.000 1.012 103 N HN 0.790 nan 8.380 nan 0.000 0.507 104 S N -2.058 113.647 115.700 0.008 0.000 2.709 104 S HA 0.432 4.902 4.470 0.000 0.000 0.302 104 S C 1.198 175.801 174.600 0.005 0.000 1.127 104 S CA -0.617 57.588 58.200 0.009 0.000 0.905 104 S CB 1.335 64.539 63.200 0.007 0.000 1.151 104 S HN -0.199 nan 8.310 nan 0.000 0.510 105 V N 1.223 121.140 119.914 0.004 0.000 2.427 105 V HA -0.130 3.990 4.120 0.000 0.000 0.248 105 V C 2.862 178.954 176.094 -0.003 0.000 1.051 105 V CA 2.047 64.347 62.300 0.001 0.000 1.048 105 V CB -1.145 30.677 31.823 -0.001 0.000 0.666 105 V HN 0.962 nan 8.190 nan 0.000 0.456 106 Q N 0.032 119.830 119.800 -0.003 0.000 2.079 106 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 106 Q C 2.301 178.297 176.000 -0.006 0.000 0.974 106 Q CA 1.806 57.606 55.803 -0.004 0.000 0.840 106 Q CB -0.195 28.541 28.738 -0.003 0.000 0.898 106 Q HN 0.634 nan 8.270 nan 0.000 0.430 107 A N 0.606 123.423 122.820 -0.004 0.000 1.930 107 A HA -0.225 4.095 4.320 0.000 0.000 0.217 107 A C 1.945 179.522 177.584 -0.011 0.000 1.175 107 A CA 1.493 53.526 52.037 -0.006 0.000 0.627 107 A CB -0.610 18.388 19.000 -0.003 0.000 0.815 107 A HN 0.521 nan 8.150 nan 0.000 0.443 108 Q N -0.558 119.236 119.800 -0.010 0.000 2.124 108 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 108 Q C 1.147 177.130 176.000 -0.028 0.000 0.977 108 Q CA 1.696 57.489 55.803 -0.016 0.000 0.850 108 Q CB -0.113 28.623 28.738 -0.002 0.000 0.901 108 Q HN 0.604 nan 8.270 nan 0.000 0.429 109 D N -0.465 119.922 120.400 -0.022 0.000 2.097 109 D HA -0.123 4.517 4.640 0.000 0.000 0.197 109 D C 1.968 178.253 176.300 -0.024 0.000 0.984 109 D CA 1.004 54.989 54.000 -0.025 0.000 0.826 109 D CB -0.139 40.651 40.800 -0.018 0.000 0.973 109 D HN 0.105 nan 8.370 nan 0.000 0.460 110 V N 0.720 120.623 119.914 -0.018 0.000 2.343 110 V HA -0.194 3.926 4.120 0.000 0.000 0.247 110 V C 2.659 178.741 176.094 -0.020 0.000 1.051 110 V CA 0.997 63.288 62.300 -0.016 0.000 1.036 110 V CB -0.444 31.372 31.823 -0.011 0.000 0.654 110 V HN 0.051 nan 8.190 nan 0.000 0.451 111 V N -0.838 119.062 119.914 -0.024 0.000 2.343 111 V HA -0.333 3.787 4.120 0.000 0.000 0.247 111 V C 2.347 178.417 176.094 -0.040 0.000 1.051 111 V CA 2.533 64.816 62.300 -0.029 0.000 1.036 111 V CB -0.525 31.280 31.823 -0.029 0.000 0.654 111 V HN 0.492 nan 8.190 nan 0.000 0.451 112 M N 0.379 119.948 119.600 -0.052 0.000 2.132 112 M HA -0.165 4.315 4.480 0.000 0.000 0.263 112 M C 2.182 178.455 176.300 -0.044 0.000 1.065 112 M CA 2.018 57.278 55.300 -0.067 0.000 1.122 112 M CB -0.451 32.100 32.600 -0.083 0.000 1.365 112 M HN 0.590 nan 8.290 nan 0.000 0.411 113 E N -1.897 118.284 120.200 -0.032 0.000 2.274 113 E HA -0.090 4.260 4.350 0.000 0.000 0.194 113 E C 1.626 178.216 176.600 -0.017 0.000 0.996 113 E CA 1.373 57.760 56.400 -0.022 0.000 0.840 113 E CB -0.349 29.341 29.700 -0.017 0.000 0.772 113 E HN 0.360 nan 8.360 nan 0.000 0.491 114 S N 1.165 116.855 115.700 -0.018 0.000 2.368 114 S HA -0.034 4.436 4.470 0.000 0.000 0.224 114 S C 1.859 176.452 174.600 -0.013 0.000 1.029 114 S CA 0.930 59.122 58.200 -0.013 0.000 0.988 114 S CB -0.169 63.024 63.200 -0.013 0.000 0.838 114 S HN 0.253 nan 8.310 nan 0.000 0.462 115 L N 0.684 121.896 121.223 -0.019 0.000 2.395 115 L HA 0.096 4.436 4.340 0.000 0.000 0.218 115 L C 1.839 178.702 176.870 -0.013 0.000 1.130 115 L CA 0.534 55.363 54.840 -0.017 0.000 0.826 115 L CB -0.420 41.621 42.059 -0.029 0.000 0.941 115 L HN 0.294 nan 8.230 nan 0.000 0.451 116 I N -1.308 119.254 120.570 -0.014 0.000 2.333 116 I HA -0.223 3.947 4.170 0.000 0.000 0.246 116 I C 2.731 178.846 176.117 -0.003 0.000 1.106 116 I CA 1.020 62.315 61.300 -0.008 0.000 1.411 116 I CB -0.224 37.770 38.000 -0.009 0.000 1.082 116 I HN 0.148 nan 8.210 nan 0.000 0.420 117 S N 1.045 116.742 115.700 -0.004 0.000 2.399 117 S HA -0.087 4.383 4.470 0.000 0.000 0.231 117 S C 1.959 176.560 174.600 0.002 0.000 1.022 117 S CA 1.225 59.425 58.200 -0.001 0.000 0.983 117 S CB -0.293 62.905 63.200 -0.002 0.000 0.803 117 S HN 0.367 nan 8.310 nan 0.000 0.480 118 I N 0.596 121.167 120.570 0.002 0.000 2.876 118 I HA 0.041 4.211 4.170 0.000 0.000 0.264 118 I C 0.484 176.608 176.117 0.010 0.000 1.204 118 I CA 0.351 61.655 61.300 0.006 0.000 1.485 118 I CB -0.253 37.751 38.000 0.007 0.000 1.103 118 I HN 0.308 nan 8.210 nan 0.000 0.446 119 Q N 0.493 120.298 119.800 0.009 0.000 2.459 119 Q HA -0.155 4.185 4.340 0.000 0.000 0.314 119 Q C 0.101 176.114 176.000 0.021 0.000 1.432 119 Q CA 0.138 55.949 55.803 0.013 0.000 0.823 119 Q CB -1.549 27.198 28.738 0.014 0.000 1.124 119 Q HN 0.548 nan 8.270 nan 0.000 0.392 120 A N 0.146 122.976 122.820 0.017 0.000 2.462 120 A HA 0.543 4.863 4.320 0.000 0.000 0.243 120 A C 1.358 178.960 177.584 0.030 0.000 1.076 120 A CA 0.535 52.587 52.037 0.024 0.000 0.773 120 A CB 0.490 19.494 19.000 0.008 0.000 1.010 120 A HN 0.777 nan 8.150 nan 0.000 0.493 121 A N 1.864 124.717 122.820 0.055 0.000 2.066 121 A HA 0.450 4.770 4.320 0.000 0.000 0.218 121 A C 1.183 178.756 177.584 -0.017 0.000 1.157 121 A CA 1.556 53.630 52.037 0.061 0.000 0.670 121 A CB -0.400 18.715 19.000 0.193 0.000 0.804 121 A HN 2.144 nan 8.150 nan 0.000 0.453 122 G N -1.905 106.868 108.800 -0.045 0.000 2.547 122 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 122 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 122 G C -1.513 173.357 174.900 -0.049 0.000 1.471 122 G CA -0.637 44.422 45.100 -0.068 0.000 0.798 122 G HN 0.148 nan 8.290 nan 0.000 0.504 123 I N 0.470 121.023 120.570 -0.027 0.000 2.533 123 I HA 0.467 4.637 4.170 0.000 0.000 0.290 123 I C -0.647 175.504 176.117 0.057 0.000 1.056 123 I CA -0.751 60.542 61.300 -0.011 0.000 1.057 123 I CB 2.330 40.286 38.000 -0.074 0.000 1.240 123 I HN 0.246 nan 8.210 nan 0.000 0.423 124 I N 6.022 126.631 120.570 0.065 0.000 2.362 124 I HA 0.417 4.587 4.170 0.000 0.000 0.289 124 I C -0.652 175.569 176.117 0.173 0.000 0.994 124 I CA -0.419 60.945 61.300 0.106 0.000 1.158 124 I CB 1.203 39.226 38.000 0.038 0.000 1.315 124 I HN 0.693 nan 8.210 nan 0.000 0.451 125 H N 3.149 122.212 119.070 -0.011 0.000 3.012 125 H HA 0.622 5.178 4.556 0.000 0.000 0.367 125 H C -1.721 173.596 175.328 -0.018 0.000 1.211 125 H CA -1.146 54.887 56.048 -0.024 0.000 1.139 125 H CB 1.385 31.130 29.762 -0.029 0.000 1.838 125 H HN 0.166 nan 8.280 nan 0.000 0.550 126 V N 3.877 123.734 119.914 -0.094 0.000 2.353 126 V HA 0.270 4.390 4.120 0.000 0.000 0.264 126 V C -1.958 174.066 176.094 -0.116 0.000 1.049 126 V CA -1.287 60.928 62.300 -0.142 0.000 0.896 126 V CB 0.273 32.013 31.823 -0.139 0.000 1.025 126 V HN 0.700 nan 8.190 nan 0.000 0.475 127 P HA 0.440 nan 4.420 nan 0.000 0.276 127 P C -0.525 176.777 177.300 0.003 0.000 1.252 127 P CA -0.115 62.962 63.100 -0.039 0.000 0.802 127 P CB 1.669 33.300 31.700 -0.116 0.000 1.035 134 P HA 0.283 nan 4.420 nan 0.000 0.269 134 P C 0.134 177.446 177.300 0.020 0.000 1.211 134 P CA 0.190 63.282 63.100 -0.015 0.000 0.781 134 P CB 0.609 32.297 31.700 -0.021 0.000 0.877 135 E N 0.036 120.263 120.200 0.044 0.000 2.302 135 E HA 0.445 4.795 4.350 0.000 0.000 0.255 135 E C 1.237 177.871 176.600 0.055 0.000 1.099 135 E CA 0.095 56.546 56.400 0.085 0.000 0.929 135 E CB 0.633 30.391 29.700 0.096 0.000 1.203 135 E HN 0.673 nan 8.360 nan 0.000 0.459 136 G N -0.054 108.780 108.800 0.057 0.000 2.317 136 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 136 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 136 G C 0.251 175.167 174.900 0.028 0.000 1.042 136 G CA 0.104 45.224 45.100 0.033 0.000 0.623 136 G HN 0.369 nan 8.290 nan 0.000 0.509 137 I N 3.073 123.662 120.570 0.033 0.000 2.339 137 I HA 0.390 4.560 4.170 0.000 0.000 0.290 137 I C -2.144 173.995 176.117 0.037 0.000 0.994 137 I CA -2.270 59.044 61.300 0.022 0.000 1.191 137 I CB 1.891 39.894 38.000 0.005 0.000 1.343 137 I HN -0.108 nan 8.210 nan 0.000 0.458 138 P HA 0.117 nan 4.420 nan 0.000 0.264 138 P C -0.886 176.439 177.300 0.041 0.000 1.193 138 P CA 0.053 63.164 63.100 0.019 0.000 0.763 138 P CB 0.369 32.059 31.700 -0.016 0.000 0.810 139 M N 0.915 120.575 119.600 0.099 0.000 2.501 139 M HA 0.667 5.147 4.480 0.000 0.000 0.293 139 M C -1.630 174.765 176.300 0.157 0.000 1.192 139 M CA -1.049 54.337 55.300 0.144 0.000 0.886 139 M CB 2.127 34.851 32.600 0.205 0.000 1.710 139 M HN -0.144 nan 8.290 nan 0.000 0.457 140 V N 2.184 122.181 119.914 0.138 0.000 2.513 140 V HA 0.449 4.569 4.120 0.000 0.000 0.299 140 V C -0.481 175.655 176.094 0.069 0.000 1.035 140 V CA -0.499 61.857 62.300 0.093 0.000 0.889 140 V CB 1.815 33.664 31.823 0.043 0.000 0.988 140 V HN 0.930 nan 8.190 nan 0.000 0.440 141 Q N 3.585 123.383 119.800 -0.003 0.000 2.256 141 Q HA 0.681 5.021 4.340 0.000 0.000 0.257 141 Q C -1.224 174.726 176.000 -0.084 0.000 0.936 141 Q CA -0.452 55.259 55.803 -0.153 0.000 0.903 141 Q CB 2.337 30.989 28.738 -0.143 0.000 1.263 141 Q HN 0.579 nan 8.270 nan 0.000 0.440 142 L N 1.882 123.041 121.223 -0.106 0.000 2.322 142 L HA 0.333 4.673 4.340 0.000 0.000 0.281 142 L C 0.778 177.660 176.870 0.020 0.000 1.014 142 L CA -0.140 54.688 54.840 -0.020 0.000 0.815 142 L CB 1.646 43.706 42.059 0.001 0.000 1.247 142 L HN 1.086 nan 8.230 nan 0.000 0.421 143 T N 0.019 114.612 114.554 0.066 0.000 10.732 143 T HA -0.307 4.043 4.350 0.000 0.000 0.396 143 T C 0.281 175.034 174.700 0.088 0.000 1.605 143 T CA 1.859 64.031 62.100 0.121 0.000 2.571 143 T CB -1.055 67.954 68.868 0.235 0.000 2.779 143 T HN 0.895 nan 8.240 nan 0.000 1.025 144 R N 0.379 120.903 120.500 0.040 0.000 2.826 144 R HA 0.692 5.032 4.340 0.000 0.000 0.269 144 R C 0.329 176.614 176.300 -0.025 0.000 1.031 144 R CA -0.638 55.473 56.100 0.019 0.000 0.900 144 R CB 0.720 31.041 30.300 0.034 0.000 1.318 144 R HN 1.638 nan 8.270 nan 0.000 0.447 145 G N 0.230 109.016 108.800 -0.024 0.000 2.331 145 G HA2 0.004 3.964 3.960 0.000 0.000 0.402 145 G HA3 0.004 3.964 3.960 0.000 0.000 0.402 145 G C -1.497 173.383 174.900 -0.033 0.000 1.275 145 G CA -0.446 44.626 45.100 -0.047 0.000 1.003 145 G HN 0.964 nan 8.290 nan 0.000 0.500 146 E N -0.524 119.640 120.200 -0.061 0.000 2.384 146 E HA 0.376 4.726 4.350 0.000 0.000 0.266 146 E C -0.338 176.275 176.600 0.020 0.000 1.012 146 E CA -0.511 55.855 56.400 -0.056 0.000 0.901 146 E CB 1.608 31.207 29.700 -0.168 0.000 0.967 146 E HN 0.874 nan 8.360 nan 0.000 0.435 147 L N 3.250 124.499 121.223 0.044 0.000 2.262 147 L HA 0.655 4.995 4.340 0.000 0.000 0.288 147 L C -0.292 176.649 176.870 0.119 0.000 1.035 147 L CA 0.248 55.136 54.840 0.079 0.000 0.820 147 L CB 0.812 42.899 42.059 0.047 0.000 1.204 147 L HN 0.773 nan 8.230 nan 0.000 0.424 148 G N 4.236 113.153 108.800 0.195 0.000 2.506 148 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 148 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 148 G C -3.347 171.644 174.900 0.152 0.000 1.425 148 G CA -0.868 44.362 45.100 0.217 0.000 0.788 148 G HN 0.367 nan 8.290 nan 0.000 0.490 149 P HA 0.411 nan 4.420 nan 0.000 0.276 149 P C 0.884 177.971 177.300 -0.355 0.000 1.243 149 P CA 1.362 64.404 63.100 -0.098 0.000 0.768 149 P CB 1.230 32.888 31.700 -0.069 0.000 0.856 150 G N 1.935 110.522 108.800 -0.355 0.000 2.175 150 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 150 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 150 G C -0.122 174.376 174.900 -0.670 0.000 0.982 150 G CA -0.456 44.308 45.100 -0.560 0.000 0.641 150 G HN 0.407 nan 8.290 nan 0.000 0.527 151 F N 2.215 122.174 119.950 0.013 0.000 2.531 151 F HA 0.416 4.943 4.527 0.000 0.000 0.333 151 F C -1.910 173.897 175.800 0.011 0.000 1.292 151 F CA -2.873 55.139 58.000 0.019 0.000 1.184 151 F CB 1.349 40.363 39.000 0.023 0.000 1.426 151 F HN -0.083 nan 8.300 nan 0.000 0.559 152 P HA 0.362 nan 4.420 nan 0.000 0.276 152 P C -0.543 176.799 177.300 0.071 0.000 1.244 152 P CA -0.427 62.718 63.100 0.075 0.000 0.801 152 P CB 1.383 33.104 31.700 0.036 0.000 1.006 153 R N 0.584 121.113 120.500 0.049 0.000 2.575 153 R HA 0.526 4.866 4.340 0.000 0.000 0.293 153 R C -1.083 175.234 176.300 0.028 0.000 0.983 153 R CA -1.059 55.061 56.100 0.033 0.000 0.887 153 R CB 2.170 32.489 30.300 0.033 0.000 1.184 153 R HN 0.222 nan 8.270 nan 0.000 0.445 154 V N 5.283 125.210 119.914 0.023 0.000 2.370 154 V HA 0.444 4.564 4.120 0.000 0.000 0.279 154 V C -0.145 175.972 176.094 0.039 0.000 1.029 154 V CA -0.556 61.760 62.300 0.026 0.000 0.870 154 V CB 1.155 32.989 31.823 0.018 0.000 0.984 154 V HN 0.532 nan 8.190 nan 0.000 0.451 155 L N 4.355 125.607 121.223 0.049 0.000 2.370 155 L HA 0.643 4.983 4.340 0.000 0.000 0.266 155 L C -0.393 176.529 176.870 0.086 0.000 1.002 155 L CA -0.359 54.523 54.840 0.070 0.000 0.818 155 L CB 2.182 44.277 42.059 0.061 0.000 1.325 155 L HN 0.676 nan 8.230 nan 0.000 0.418 156 C N 0.594 119.970 119.300 0.127 0.000 2.397 156 C HA 0.418 4.879 4.460 0.000 0.000 0.343 156 C C -0.109 174.982 174.990 0.169 0.000 1.188 156 C CA -0.443 58.674 59.018 0.165 0.000 1.992 156 C CB 1.180 29.061 27.740 0.235 0.000 2.358 156 C HN 0.801 nan 8.230 nan 0.000 0.518 157 D N 2.691 123.198 120.400 0.179 0.000 2.494 157 D HA 0.192 4.832 4.640 0.000 0.000 0.217 157 D C 0.784 177.175 176.300 0.150 0.000 1.153 157 D CA 0.255 54.333 54.000 0.130 0.000 0.954 157 D CB 0.399 41.246 40.800 0.079 0.000 1.034 157 D HN 0.535 nan 8.370 nan 0.000 0.518 158 D N 1.807 122.313 120.400 0.177 0.000 2.117 158 D HA -0.154 4.486 4.640 0.000 0.000 0.198 158 D C 1.578 177.977 176.300 0.165 0.000 0.982 158 D CA 0.694 54.834 54.000 0.234 0.000 0.828 158 D CB 0.229 41.131 40.800 0.170 0.000 0.967 158 D HN 0.610 nan 8.370 nan 0.000 0.464 159 E N 0.448 120.696 120.200 0.080 0.000 2.049 159 E HA -0.234 4.116 4.350 0.000 0.000 0.198 159 E C 1.969 178.613 176.600 0.073 0.000 1.007 159 E CA 1.300 57.742 56.400 0.070 0.000 0.809 159 E CB -0.015 29.695 29.700 0.017 0.000 0.749 159 E HN 0.169 nan 8.360 nan 0.000 0.450 160 A N 0.751 123.567 122.820 -0.006 0.000 1.883 160 A HA -0.143 4.177 4.320 0.000 0.000 0.217 160 A C 2.451 179.942 177.584 -0.155 0.000 1.186 160 A CA 2.019 54.032 52.037 -0.040 0.000 0.624 160 A CB -1.384 17.587 19.000 -0.049 0.000 0.822 160 A HN 0.484 nan 8.150 nan 0.000 0.444 161 G N -1.395 107.083 108.800 -0.538 0.000 2.446 161 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 161 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 161 G C 1.342 175.757 174.900 -0.808 0.000 1.168 161 G CA 1.161 45.336 45.100 -1.541 0.000 0.771 161 G HN 0.437 nan 8.290 nan 0.000 0.551 162 F N -0.515 119.229 119.950 -0.344 0.000 2.367 162 F HA 0.201 4.728 4.527 0.000 0.000 0.298 162 F C 2.095 177.890 175.800 -0.008 0.000 1.094 162 F CA 0.253 58.196 58.000 -0.094 0.000 1.409 162 F CB -0.276 38.712 39.000 -0.020 0.000 1.064 162 F HN 0.163 nan 8.300 nan 0.000 0.528 163 F N 1.183 121.160 119.950 0.045 0.000 2.075 163 F HA -0.229 4.298 4.527 0.000 0.000 0.297 163 F C 2.347 178.142 175.800 -0.009 0.000 1.113 163 F CA 1.797 59.825 58.000 0.047 0.000 1.218 163 F CB -0.561 38.479 39.000 0.066 0.000 0.984 163 F HN -0.089 nan 8.300 nan 0.000 0.472 164 Q N -0.089 119.757 119.800 0.077 0.000 2.119 164 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 164 Q C 2.125 178.048 176.000 -0.129 0.000 0.972 164 Q CA 1.632 57.419 55.803 -0.027 0.000 0.847 164 Q CB -0.407 28.347 28.738 0.026 0.000 0.903 164 Q HN 0.491 nan 8.270 nan 0.000 0.433 165 L N 0.328 121.461 121.223 -0.151 0.000 2.017 165 L HA -0.161 4.179 4.340 0.000 0.000 0.208 165 L C 2.060 178.837 176.870 -0.155 0.000 1.073 165 L CA 1.999 56.752 54.840 -0.145 0.000 0.745 165 L CB -0.786 41.150 42.059 -0.205 0.000 0.894 165 L HN 0.111 nan 8.230 nan 0.000 0.432 166 T N -0.653 113.805 114.554 -0.161 0.000 2.746 166 T HA -0.188 4.162 4.350 0.000 0.000 0.267 166 T C 1.735 176.229 174.700 -0.342 0.000 1.039 166 T CA 1.625 63.603 62.100 -0.202 0.000 1.142 166 T CB -0.305 68.466 68.868 -0.161 0.000 0.866 166 T HN 0.439 nan 8.240 nan 0.000 0.444 167 E N 1.241 121.184 120.200 -0.427 0.000 2.058 167 E HA -0.152 4.198 4.350 0.000 0.000 0.194 167 E C 2.575 178.953 176.600 -0.370 0.000 0.997 167 E CA 1.638 57.743 56.400 -0.493 0.000 0.801 167 E CB -0.196 29.286 29.700 -0.363 0.000 0.746 167 E HN 0.629 nan 8.360 nan 0.000 0.450 168 S N -0.080 115.482 115.700 -0.230 0.000 2.481 168 S HA -0.046 4.424 4.470 0.000 0.000 0.231 168 S C 1.964 176.465 174.600 -0.165 0.000 0.996 168 S CA 0.589 58.697 58.200 -0.155 0.000 0.942 168 S CB 0.140 63.278 63.200 -0.103 0.000 0.768 168 S HN 0.012 nan 8.310 nan 0.000 0.520 169 V N 0.890 120.682 119.914 -0.203 0.000 2.825 169 V HA 0.308 4.428 4.120 0.000 0.000 0.246 169 V C 0.996 176.973 176.094 -0.195 0.000 1.068 169 V CA 0.411 62.606 62.300 -0.174 0.000 1.088 169 V CB -0.407 31.327 31.823 -0.148 0.000 0.733 169 V HN 0.422 nan 8.190 nan 0.000 0.468 170 L N 0.554 121.585 121.223 -0.319 0.000 2.367 170 L HA 0.369 4.709 4.340 0.000 0.000 0.275 170 L C 1.436 178.146 176.870 -0.267 0.000 1.129 170 L CA 0.647 55.267 54.840 -0.366 0.000 0.839 170 L CB 0.942 42.569 42.059 -0.720 0.000 1.133 170 L HN 0.218 nan 8.230 nan 0.000 0.453 171 G N 1.552 110.296 108.800 -0.095 0.000 2.768 171 G HA2 0.376 4.336 3.960 0.000 0.000 0.201 171 G HA3 0.376 4.336 3.960 0.000 0.000 0.201 171 G C 0.442 175.391 174.900 0.083 0.000 1.089 171 G CA 0.671 45.774 45.100 0.005 0.000 0.787 171 G HN 0.770 nan 8.290 nan 0.000 0.547 172 G N -0.089 108.762 108.800 0.085 0.000 3.247 172 G HA2 0.520 4.480 3.960 0.000 0.000 0.199 172 G HA3 0.520 4.480 3.960 0.000 0.000 0.199 172 G C -0.664 174.329 174.900 0.155 0.000 1.172 172 G CA 0.446 45.614 45.100 0.112 0.000 0.844 172 G HN 0.801 nan 8.290 nan 0.000 0.619 173 S N -2.258 113.494 115.700 0.088 0.000 2.566 173 S HA 0.585 5.055 4.470 0.000 0.000 0.298 173 S C 0.817 175.441 174.600 0.040 0.000 1.083 173 S CA 0.507 58.752 58.200 0.076 0.000 0.978 173 S CB 1.469 64.692 63.200 0.038 0.000 1.073 173 S HN 2.535 nan 8.310 nan 0.000 0.491 174 G N 0.991 109.812 108.800 0.035 0.000 2.155 174 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 174 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 174 G C 0.061 174.965 174.900 0.007 0.000 0.983 174 G CA 0.607 45.717 45.100 0.016 0.000 0.676 174 G HN 0.732 nan 8.290 nan 0.000 0.528 175 M N 0.024 119.630 119.600 0.009 0.000 2.157 175 M HA 0.205 4.685 4.480 0.000 0.000 0.304 175 M C 0.816 177.107 176.300 -0.016 0.000 1.171 175 M CA 0.069 55.367 55.300 -0.004 0.000 1.157 175 M CB 0.314 32.910 32.600 -0.007 0.000 1.403 175 M HN 0.153 nan 8.290 nan 0.000 0.473 176 N N 1.300 119.990 118.700 -0.017 0.000 2.438 176 N HA 0.506 5.246 4.740 0.000 0.000 0.282 176 N C -1.442 174.046 175.510 -0.036 0.000 1.037 176 N CA -0.266 52.768 53.050 -0.026 0.000 0.942 176 N CB 1.246 39.725 38.487 -0.013 0.000 1.136 176 N HN 0.392 nan 8.380 nan 0.000 0.481 177 I N 1.539 122.069 120.570 -0.067 0.000 2.498 177 I HA 0.449 4.619 4.170 0.000 0.000 0.290 177 I C -0.274 175.778 176.117 -0.108 0.000 1.032 177 I CA -0.827 60.422 61.300 -0.086 0.000 1.073 177 I CB 1.993 39.917 38.000 -0.127 0.000 1.251 177 I HN 0.378 nan 8.210 nan 0.000 0.426 178 A N 4.587 127.375 122.820 -0.052 0.000 2.317 178 A HA 0.924 5.244 4.320 0.000 0.000 0.327 178 A C -0.528 177.025 177.584 -0.052 0.000 1.178 178 A CA -0.552 51.467 52.037 -0.029 0.000 0.817 178 A CB 1.318 20.398 19.000 0.132 0.000 1.189 178 A HN 0.818 nan 8.150 nan 0.000 0.489 179 A N 2.038 124.781 122.820 -0.129 0.000 2.319 179 A HA 0.661 4.981 4.320 0.000 0.000 0.310 179 A C -1.186 176.407 177.584 0.014 0.000 1.152 179 A CA -0.377 51.613 52.037 -0.077 0.000 0.783 179 A CB 0.518 19.405 19.000 -0.188 0.000 1.184 179 A HN 0.704 nan 8.150 nan 0.000 0.474 180 L N 3.466 124.723 121.223 0.056 0.000 2.262 180 L HA 0.580 4.920 4.340 0.000 0.000 0.288 180 L C 0.221 177.123 176.870 0.052 0.000 1.035 180 L CA 0.012 54.884 54.840 0.053 0.000 0.820 180 L CB 1.325 43.419 42.059 0.059 0.000 1.204 180 L HN 0.645 nan 8.230 nan 0.000 0.424 181 V N 0.184 120.086 119.914 -0.019 0.000 3.164 181 V HA 0.972 5.092 4.120 0.000 0.000 0.313 181 V C 0.489 176.593 176.094 0.017 0.000 1.188 181 V CA -0.436 61.868 62.300 0.006 0.000 1.058 181 V CB 0.931 32.699 31.823 -0.092 0.000 1.110 181 V HN 0.600 nan 8.190 nan 0.000 0.453 182 G N -0.494 108.306 108.800 -0.000 0.000 2.624 182 G HA2 0.330 4.290 3.960 0.000 0.000 0.217 182 G HA3 0.330 4.290 3.960 0.000 0.000 0.217 182 G C -0.122 174.698 174.900 -0.133 0.000 1.506 182 G CA -0.200 44.683 45.100 -0.362 0.000 1.072 182 G HN 1.045 nan 8.290 nan 0.000 0.568 183 E N -0.054 120.002 120.200 -0.240 0.000 2.324 183 E HA 0.058 4.408 4.350 0.000 0.000 0.271 183 E C 1.051 177.589 176.600 -0.104 0.000 1.028 183 E CA 0.006 56.304 56.400 -0.169 0.000 0.890 183 E CB 0.827 30.416 29.700 -0.186 0.000 1.004 183 E HN 0.561 nan 8.360 nan 0.000 0.431 184 E N 2.871 122.944 120.200 -0.213 0.000 2.118 184 E HA -0.247 4.103 4.350 0.000 0.000 0.195 184 E C 1.644 178.122 176.600 -0.203 0.000 0.992 184 E CA 1.430 57.642 56.400 -0.315 0.000 0.804 184 E CB 0.016 29.214 29.700 -0.837 0.000 0.741 184 E HN 0.577 nan 8.360 nan 0.000 0.458 185 S N -0.254 115.337 115.700 -0.182 0.000 2.400 185 S HA -0.113 4.357 4.470 0.000 0.000 0.232 185 S C 0.867 175.419 174.600 -0.080 0.000 1.025 185 S CA 0.232 58.358 58.200 -0.123 0.000 0.993 185 S CB -0.304 62.834 63.200 -0.104 0.000 0.808 185 S HN 0.202 nan 8.310 nan 0.000 0.478 186 L N 1.995 123.179 121.223 -0.064 0.000 2.525 186 L HA 0.052 4.392 4.340 0.000 0.000 0.278 186 L C 1.691 178.544 176.870 -0.028 0.000 1.218 186 L CA 0.030 54.855 54.840 -0.026 0.000 0.878 186 L CB 0.554 42.614 42.059 0.001 0.000 1.127 186 L HN 0.175 nan 8.230 nan 0.000 0.492 187 S N 0.509 116.202 115.700 -0.012 0.000 2.402 187 S HA -0.151 4.319 4.470 0.000 0.000 0.229 187 S C 1.854 176.445 174.600 -0.015 0.000 1.021 187 S CA 1.640 59.831 58.200 -0.015 0.000 0.974 187 S CB -0.071 63.128 63.200 -0.002 0.000 0.800 187 S HN 0.954 nan 8.310 nan 0.000 0.484 188 T N -1.288 113.267 114.554 0.002 0.000 2.812 188 T HA -0.060 4.290 4.350 0.000 0.000 0.264 188 T C 1.886 176.541 174.700 -0.075 0.000 1.042 188 T CA 1.734 63.827 62.100 -0.012 0.000 1.140 188 T CB -1.253 67.629 68.868 0.023 0.000 0.870 188 T HN 0.328 nan 8.240 nan 0.000 0.445 189 T N 2.027 116.545 114.554 -0.060 0.000 2.720 189 T HA -0.125 4.225 4.350 0.000 0.000 0.268 189 T C 2.199 176.821 174.700 -0.129 0.000 1.037 189 T CA 1.225 63.267 62.100 -0.097 0.000 1.144 189 T CB -0.375 68.478 68.868 -0.026 0.000 0.864 189 T HN 0.317 nan 8.240 nan 0.000 0.444 190 Q N 0.914 120.655 119.800 -0.099 0.000 2.077 190 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 190 Q C 2.423 178.363 176.000 -0.101 0.000 0.989 190 Q CA 1.294 57.034 55.803 -0.105 0.000 0.853 190 Q CB -0.335 28.356 28.738 -0.079 0.000 0.907 190 Q HN 0.589 nan 8.270 nan 0.000 0.418 191 E N 0.375 120.526 120.200 -0.081 0.000 2.110 191 E HA -0.145 4.205 4.350 0.000 0.000 0.193 191 E C 2.095 178.648 176.600 -0.079 0.000 0.988 191 E CA 0.687 57.051 56.400 -0.059 0.000 0.804 191 E CB -0.102 29.581 29.700 -0.028 0.000 0.745 191 E HN 0.334 nan 8.360 nan 0.000 0.458 192 R N 0.045 120.432 120.500 -0.189 0.000 2.075 192 R HA -0.000 4.340 4.340 0.000 0.000 0.232 192 R C 2.528 178.724 176.300 -0.173 0.000 1.126 192 R CA 1.283 57.167 56.100 -0.360 0.000 0.963 192 R CB -0.228 29.584 30.300 -0.813 0.000 0.858 192 R HN 0.140 nan 8.270 nan 0.000 0.435 193 M N -0.157 119.339 119.600 -0.173 0.000 2.117 193 M HA -0.171 4.309 4.480 0.000 0.000 0.262 193 M C 2.303 178.635 176.300 0.052 0.000 1.065 193 M CA 1.661 56.868 55.300 -0.156 0.000 1.114 193 M CB -0.256 32.028 32.600 -0.527 0.000 1.361 193 M HN 0.064 nan 8.290 nan 0.000 0.408 194 R N 0.127 120.635 120.500 0.013 0.000 2.094 194 R HA -0.165 4.175 4.340 0.000 0.000 0.239 194 R C 2.392 178.802 176.300 0.184 0.000 1.137 194 R CA 1.782 57.926 56.100 0.074 0.000 0.943 194 R CB -0.966 29.342 30.300 0.014 0.000 0.850 194 R HN 0.547 nan 8.270 nan 0.000 0.433 195 G N 0.732 109.648 108.800 0.193 0.000 2.421 195 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 195 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 195 G C 1.443 176.568 174.900 0.375 0.000 1.171 195 G CA 0.829 46.130 45.100 0.335 0.000 0.775 195 G HN 0.205 nan 8.290 nan 0.000 0.543 196 I N 0.852 121.601 120.570 0.297 0.000 2.202 196 I HA -0.147 4.023 4.170 0.000 0.000 0.242 196 I C 3.042 179.297 176.117 0.231 0.000 1.091 196 I CA 1.181 62.629 61.300 0.247 0.000 1.368 196 I CB -0.236 37.938 38.000 0.290 0.000 1.058 196 I HN 0.082 nan 8.210 nan 0.000 0.410 197 S N -0.574 115.322 115.700 0.327 0.000 2.368 197 S HA -0.266 4.204 4.470 0.000 0.000 0.225 197 S C 2.034 176.788 174.600 0.257 0.000 1.030 197 S CA 1.491 59.860 58.200 0.282 0.000 0.999 197 S CB -0.459 62.926 63.200 0.309 0.000 0.844 197 S HN 0.484 nan 8.310 nan 0.000 0.459 198 H N 1.690 120.894 119.070 0.224 0.000 2.357 198 H HA 0.118 4.674 4.556 0.000 0.000 0.301 198 H C 2.092 177.622 175.328 0.337 0.000 1.082 198 H CA 1.458 57.666 56.048 0.267 0.000 1.342 198 H CB -0.550 29.379 29.762 0.277 0.000 1.389 198 H HN 0.312 nan 8.280 nan 0.000 0.511 199 A N 0.612 123.596 122.820 0.273 0.000 1.933 199 A HA -0.087 4.233 4.320 0.000 0.000 0.218 199 A C 2.592 180.171 177.584 -0.009 0.000 1.175 199 A CA 1.716 53.686 52.037 -0.111 0.000 0.628 199 A CB -1.253 17.488 19.000 -0.432 0.000 0.814 199 A HN 0.587 nan 8.150 nan 0.000 0.444 200 A N -0.475 122.357 122.820 0.020 0.000 1.902 200 A HA -0.064 4.256 4.320 0.000 0.000 0.217 200 A C 2.436 180.052 177.584 0.052 0.000 1.181 200 A CA 2.021 54.072 52.037 0.024 0.000 0.623 200 A CB -0.926 18.077 19.000 0.005 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.443 201 S N -0.125 115.596 115.700 0.036 0.000 2.365 201 S HA -0.190 4.280 4.470 0.000 0.000 0.225 201 S C 1.759 176.346 174.600 -0.021 0.000 1.039 201 S CA 1.750 59.955 58.200 0.009 0.000 1.033 201 S CB -0.482 62.721 63.200 0.005 0.000 0.887 201 S HN 0.460 nan 8.310 nan 0.000 0.447 202 I N -0.075 120.463 120.570 -0.053 0.000 2.286 202 I HA -0.148 4.022 4.170 0.000 0.000 0.248 202 I C 1.456 177.484 176.117 -0.147 0.000 1.115 202 I CA 1.341 62.582 61.300 -0.097 0.000 1.392 202 I CB -0.303 37.647 38.000 -0.083 0.000 1.065 202 I HN 0.276 nan 8.210 nan 0.000 0.418 203 Y N 0.167 120.421 120.300 -0.077 0.000 2.457 203 Y HA 0.320 4.870 4.550 0.000 0.000 0.263 203 Y C 1.907 177.779 175.900 -0.047 0.000 1.164 203 Y CA 0.295 58.358 58.100 -0.062 0.000 1.274 203 Y CB -0.117 38.296 38.460 -0.078 0.000 1.097 203 Y HN 0.210 nan 8.280 nan 0.000 0.523 204 G N 0.265 109.105 108.800 0.066 0.000 2.175 204 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 204 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 204 G C 0.537 175.458 174.900 0.035 0.000 0.979 204 G CA 0.159 45.280 45.100 0.035 0.000 0.663 204 G HN 0.633 nan 8.290 nan 0.000 0.533 205 A N -0.032 122.816 122.820 0.046 0.000 2.366 205 A HA 0.631 4.951 4.320 0.000 0.000 0.249 205 A C 0.552 178.131 177.584 -0.009 0.000 1.084 205 A CA 0.501 52.545 52.037 0.012 0.000 0.794 205 A CB 0.309 19.304 19.000 -0.007 0.000 1.034 205 A HN 1.043 nan 8.150 nan 0.000 0.491 206 E N 0.286 120.469 120.200 -0.028 0.000 2.191 206 E HA 0.618 4.968 4.350 0.000 0.000 0.274 206 E C -1.386 175.156 176.600 -0.098 0.000 0.948 206 E CA -0.837 55.537 56.400 -0.044 0.000 0.802 206 E CB 1.686 31.368 29.700 -0.030 0.000 1.137 206 E HN 0.203 nan 8.360 nan 0.000 0.397 207 V N 2.378 122.203 119.914 -0.148 0.000 2.540 207 V HA 0.335 4.455 4.120 0.000 0.000 0.302 207 V C -0.501 175.378 176.094 -0.358 0.000 1.035 207 V CA -0.735 61.374 62.300 -0.318 0.000 0.873 207 V CB 2.028 33.547 31.823 -0.508 0.000 0.992 207 V HN 0.833 nan 8.190 nan 0.000 0.428 208 T N 5.104 119.431 114.554 -0.378 0.000 2.756 208 T HA 0.573 4.923 4.350 0.000 0.000 0.290 208 T C -0.552 173.812 174.700 -0.559 0.000 0.985 208 T CA -0.077 61.803 62.100 -0.366 0.000 0.955 208 T CB 0.351 69.062 68.868 -0.262 0.000 0.930 208 T HN 0.296 nan 8.240 nan 0.000 0.451 209 F N 3.604 123.344 119.950 -0.350 0.000 2.411 209 F HA 0.273 4.800 4.527 0.000 0.000 0.355 209 F C 1.228 176.596 175.800 -0.721 0.000 1.117 209 F CA -0.654 57.037 58.000 -0.515 0.000 1.139 209 F CB 0.686 39.399 39.000 -0.477 0.000 1.120 209 F HN 0.477 nan 8.300 nan 0.000 0.493 210 H N 4.894 123.786 119.070 -0.297 0.000 2.476 210 H HA 0.323 4.879 4.556 0.000 0.000 0.328 210 H C -0.787 174.310 175.328 -0.384 0.000 1.073 210 H CA -0.552 55.368 56.048 -0.212 0.000 1.229 210 H CB 1.214 30.932 29.762 -0.074 0.000 1.432 210 H HN 0.430 nan 8.280 nan 0.000 0.477 211 F N 0.631 120.654 119.950 0.121 0.000 2.470 211 F HA 0.598 5.125 4.527 0.000 0.000 0.329 211 F C 1.038 176.806 175.800 -0.053 0.000 1.072 211 F CA -0.208 57.792 58.000 -0.001 0.000 0.989 211 F CB 2.206 41.170 39.000 -0.061 0.000 1.193 211 F HN 0.674 nan 8.300 nan 0.000 0.481 212 G N 0.155 108.959 108.800 0.007 0.000 2.562 212 G HA2 0.429 4.389 3.960 0.000 0.000 0.190 212 G HA3 0.429 4.389 3.960 0.000 0.000 0.190 212 G C -2.015 172.605 174.900 -0.467 0.000 1.196 212 G CA -0.630 44.373 45.100 -0.161 0.000 0.986 212 G HN 0.588 nan 8.290 nan 0.000 0.512 213 H N -1.288 117.733 119.070 -0.082 0.000 2.834 213 H HA 0.555 5.111 4.556 0.000 0.000 0.369 213 H C -1.252 174.009 175.328 -0.112 0.000 1.174 213 H CA -0.572 55.371 56.048 -0.175 0.000 1.165 213 H CB 1.397 31.122 29.762 -0.063 0.000 1.820 213 H HN 0.360 nan 8.280 nan 0.000 0.558 214 Y N 1.259 121.669 120.300 0.182 0.000 2.570 214 Y HA 0.321 4.871 4.550 0.000 0.000 0.336 214 Y C 0.257 176.238 175.900 0.135 0.000 1.284 214 Y CA -0.506 57.673 58.100 0.132 0.000 1.761 214 Y CB -0.590 37.934 38.460 0.107 0.000 1.724 214 Y HN 0.501 nan 8.280 nan 0.000 0.455 215 S N -1.673 114.175 115.700 0.247 0.000 2.579 215 S HA 0.480 4.950 4.470 0.000 0.000 0.272 215 S C 0.250 174.929 174.600 0.132 0.000 1.141 215 S CA -0.846 57.453 58.200 0.166 0.000 0.843 215 S CB 1.219 64.488 63.200 0.116 0.000 1.122 215 S HN 0.036 nan 8.310 nan 0.000 0.468 216 V N 1.201 121.172 119.914 0.096 0.000 2.343 216 V HA -0.111 4.009 4.120 0.000 0.000 0.247 216 V C 2.786 178.907 176.094 0.045 0.000 1.051 216 V CA 2.542 64.879 62.300 0.063 0.000 1.036 216 V CB -1.140 30.703 31.823 0.033 0.000 0.654 216 V HN 1.027 nan 8.190 nan 0.000 0.451 217 E N 0.593 120.819 120.200 0.043 0.000 2.058 217 E HA -0.233 4.117 4.350 0.000 0.000 0.194 217 E C 2.456 179.086 176.600 0.050 0.000 0.997 217 E CA 1.891 58.313 56.400 0.036 0.000 0.801 217 E CB -0.635 29.081 29.700 0.027 0.000 0.746 217 E HN 0.457 nan 8.360 nan 0.000 0.450 218 S N -1.023 114.724 115.700 0.078 0.000 2.370 218 S HA -0.126 4.344 4.470 0.000 0.000 0.226 218 S C 2.055 176.696 174.600 0.069 0.000 1.033 218 S CA 1.636 59.896 58.200 0.100 0.000 1.011 218 S CB -0.878 62.417 63.200 0.157 0.000 0.852 218 S HN 0.494 nan 8.310 nan 0.000 0.457 219 G N 0.317 109.155 108.800 0.064 0.000 2.422 219 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 219 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 219 G C 1.385 176.280 174.900 -0.008 0.000 1.140 219 G CA 0.645 45.763 45.100 0.030 0.000 0.775 219 G HN 0.599 nan 8.290 nan 0.000 0.545 220 E N 0.273 120.476 120.200 0.005 0.000 2.028 220 E HA -0.079 4.271 4.350 0.000 0.000 0.190 220 E C 2.432 179.042 176.600 0.017 0.000 0.984 220 E CA 0.839 57.239 56.400 0.000 0.000 0.800 220 E CB -0.053 29.650 29.700 0.005 0.000 0.758 220 E HN 0.529 nan 8.360 nan 0.000 0.448 221 E N 0.512 120.728 120.200 0.026 0.000 2.033 221 E HA -0.228 4.122 4.350 0.000 0.000 0.199 221 E C 2.138 178.749 176.600 0.019 0.000 1.011 221 E CA 1.445 57.864 56.400 0.032 0.000 0.815 221 E CB -0.112 29.615 29.700 0.044 0.000 0.755 221 E HN 0.238 nan 8.360 nan 0.000 0.451 222 M N 0.034 119.634 119.600 -0.001 0.000 2.159 222 M HA -0.139 4.341 4.480 0.000 0.000 0.263 222 M C 2.423 178.672 176.300 -0.086 0.000 1.063 222 M CA 1.278 56.538 55.300 -0.067 0.000 1.110 222 M CB -0.190 32.372 32.600 -0.064 0.000 1.374 222 M HN 0.138 nan 8.290 nan 0.000 0.411 223 A N -0.568 122.241 122.820 -0.018 0.000 2.014 223 A HA -0.180 4.140 4.320 0.000 0.000 0.218 223 A C 1.916 179.617 177.584 0.196 0.000 1.163 223 A CA 1.429 53.511 52.037 0.075 0.000 0.652 223 A CB -0.480 18.506 19.000 -0.023 0.000 0.808 223 A HN 0.454 nan 8.150 nan 0.000 0.449 224 Q N 0.097 119.972 119.800 0.126 0.000 1.990 224 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 224 Q C 1.865 177.958 176.000 0.157 0.000 0.980 224 Q CA 2.330 58.228 55.803 0.158 0.000 0.832 224 Q CB -0.604 28.194 28.738 0.101 0.000 0.897 224 Q HN 0.310 nan 8.270 nan 0.000 0.427 225 V N -0.161 119.795 119.914 0.069 0.000 2.278 225 V HA -0.292 3.828 4.120 0.000 0.000 0.251 225 V C 2.309 178.417 176.094 0.024 0.000 1.062 225 V CA 1.813 64.130 62.300 0.029 0.000 1.038 225 V CB -0.831 30.977 31.823 -0.025 0.000 0.646 225 V HN 0.281 nan 8.190 nan 0.000 0.447 226 V N -0.920 118.994 119.914 -0.000 0.000 2.343 226 V HA -0.264 3.856 4.120 0.000 0.000 0.247 226 V C 2.098 178.272 176.094 0.134 0.000 1.051 226 V CA 2.479 64.805 62.300 0.045 0.000 1.036 226 V CB -0.648 31.201 31.823 0.043 0.000 0.654 226 V HN 0.590 nan 8.190 nan 0.000 0.451 227 F N 1.042 121.016 119.950 0.039 0.000 2.206 227 F HA -0.122 4.405 4.527 0.000 0.000 0.298 227 F C 2.307 178.103 175.800 -0.007 0.000 1.090 227 F CA 1.485 59.483 58.000 -0.002 0.000 1.323 227 F CB -0.075 38.920 39.000 -0.008 0.000 1.028 227 F HN 0.182 nan 8.300 nan 0.000 0.492 228 N N 0.690 119.397 118.700 0.011 0.000 2.244 228 N HA -0.147 4.593 4.740 0.000 0.000 0.183 228 N C 0.693 176.145 175.510 -0.096 0.000 1.016 228 N CA 1.399 54.409 53.050 -0.066 0.000 0.866 228 N CB -0.661 37.846 38.487 0.032 0.000 0.980 228 N HN 0.481 nan 8.380 nan 0.000 0.430 229 N N -0.133 118.537 118.700 -0.050 0.000 2.314 229 N HA 0.236 4.976 4.740 0.000 0.000 0.200 229 N C -0.140 175.336 175.510 -0.057 0.000 1.135 229 N CA 0.018 53.049 53.050 -0.032 0.000 0.835 229 N CB 0.582 39.084 38.487 0.024 0.000 0.989 229 N HN 0.106 nan 8.380 nan 0.000 0.478 230 G N 1.178 109.903 108.800 -0.126 0.000 3.190 230 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 230 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 230 G C -0.648 174.212 174.900 -0.066 0.000 1.033 230 G CA -0.924 44.097 45.100 -0.131 0.000 0.797 230 G HN 0.119 nan 8.290 nan 0.000 0.567 231 L N 4.649 125.830 121.223 -0.070 0.000 2.410 231 L HA 0.297 4.637 4.340 0.000 0.000 0.273 231 L C -0.527 176.357 176.870 0.023 0.000 1.144 231 L CA -1.401 53.449 54.840 0.016 0.000 0.863 231 L CB 0.507 42.586 42.059 0.033 0.000 1.140 231 L HN 0.542 nan 8.230 nan 0.000 0.463 232 P HA 0.064 nan 4.420 nan 0.000 0.272 232 P C -0.318 177.008 177.300 0.042 0.000 1.254 232 P CA -0.392 62.729 63.100 0.035 0.000 0.795 232 P CB 0.831 32.553 31.700 0.038 0.000 1.022 233 D N -0.778 119.640 120.400 0.031 0.000 2.178 233 D HA 0.124 4.764 4.640 0.000 0.000 0.202 233 D C 0.589 176.925 176.300 0.060 0.000 0.974 233 D CA 1.379 55.411 54.000 0.053 0.000 0.841 233 D CB -0.131 40.687 40.800 0.031 0.000 0.953 233 D HN 0.510 nan 8.370 nan 0.000 0.478 234 A N -0.277 122.558 122.820 0.025 0.000 2.486 234 A HA 0.637 4.957 4.320 0.000 0.000 0.300 234 A C -1.754 175.838 177.584 0.013 0.000 1.048 234 A CA -0.588 51.450 52.037 0.003 0.000 0.696 234 A CB 1.395 20.370 19.000 -0.041 0.000 1.278 234 A HN 0.066 nan 8.150 nan 0.000 0.405 235 L N 2.537 123.772 121.223 0.021 0.000 2.365 235 L HA 0.725 5.065 4.340 0.000 0.000 0.273 235 L C -1.366 175.508 176.870 0.007 0.000 1.000 235 L CA -0.420 54.441 54.840 0.035 0.000 0.819 235 L CB 1.646 43.760 42.059 0.092 0.000 1.284 235 L HN 0.578 nan 8.230 nan 0.000 0.418 236 I N 5.739 126.320 120.570 0.018 0.000 2.418 236 I HA 0.476 4.646 4.170 0.000 0.000 0.287 236 I C -0.810 175.365 176.117 0.096 0.000 1.008 236 I CA -0.574 60.757 61.300 0.052 0.000 1.104 236 I CB 1.907 39.952 38.000 0.075 0.000 1.264 236 I HN 0.221 nan 8.210 nan 0.000 0.438 237 V N 5.327 125.312 119.914 0.120 0.000 2.444 237 V HA 0.524 4.644 4.120 0.000 0.000 0.294 237 V C 0.758 177.008 176.094 0.260 0.000 1.022 237 V CA -0.624 61.762 62.300 0.143 0.000 0.850 237 V CB 1.554 33.418 31.823 0.069 0.000 0.992 237 V HN 0.836 nan 8.190 nan 0.000 0.426 238 A N 3.187 126.165 122.820 0.264 0.000 2.415 238 A HA 0.631 4.951 4.320 0.000 0.000 0.248 238 A C 0.657 178.284 177.584 0.070 0.000 1.299 238 A CA 0.380 52.584 52.037 0.277 0.000 0.899 238 A CB 0.063 19.085 19.000 0.037 0.000 0.997 238 A HN 0.832 nan 8.150 nan 0.000 0.506 239 S N -1.179 114.637 115.700 0.194 0.000 2.542 239 S HA 0.510 4.980 4.470 0.000 0.000 0.276 239 S C -2.763 171.982 174.600 0.241 0.000 1.148 239 S CA -0.753 57.531 58.200 0.141 0.000 0.886 239 S CB 1.465 64.698 63.200 0.056 0.000 1.109 239 S HN -0.060 nan 8.310 nan 0.000 0.458 240 P HA 0.058 nan 4.420 nan 0.000 0.219 240 P C 1.368 178.873 177.300 0.341 0.000 1.150 240 P CA 0.688 63.932 63.100 0.240 0.000 0.814 240 P CB 0.096 31.796 31.700 0.001 0.000 0.787 241 R N -0.370 120.273 120.500 0.240 0.000 2.073 241 R HA -0.028 4.312 4.340 0.000 0.000 0.234 241 R C 2.363 178.787 176.300 0.205 0.000 1.134 241 R CA 1.170 57.402 56.100 0.220 0.000 0.952 241 R CB -1.179 29.238 30.300 0.197 0.000 0.850 241 R HN 0.256 nan 8.270 nan 0.000 0.433 242 L N 0.052 121.403 121.223 0.213 0.000 2.083 242 L HA -0.186 4.154 4.340 0.000 0.000 0.209 242 L C 2.580 179.531 176.870 0.135 0.000 1.083 242 L CA 0.931 55.871 54.840 0.167 0.000 0.752 242 L CB -0.289 41.880 42.059 0.184 0.000 0.899 242 L HN 0.179 nan 8.230 nan 0.000 0.433 243 M N -0.045 119.685 119.600 0.217 0.000 2.159 243 M HA -0.124 4.356 4.480 0.000 0.000 0.263 243 M C 2.253 178.733 176.300 0.301 0.000 1.063 243 M CA 1.918 57.363 55.300 0.242 0.000 1.110 243 M CB -0.423 32.380 32.600 0.339 0.000 1.374 243 M HN 0.193 nan 8.290 nan 0.000 0.411 244 A N -0.658 122.358 122.820 0.326 0.000 1.902 244 A HA 0.043 4.363 4.320 0.000 0.000 0.217 244 A C 2.335 179.878 177.584 -0.070 0.000 1.181 244 A CA 1.708 53.738 52.037 -0.012 0.000 0.623 244 A CB -1.727 17.259 19.000 -0.023 0.000 0.818 244 A HN 0.576 nan 8.150 nan 0.000 0.443 245 G N -0.415 108.382 108.800 -0.004 0.000 2.421 245 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 245 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 245 G C 1.522 176.366 174.900 -0.094 0.000 1.171 245 G CA 1.297 46.377 45.100 -0.032 0.000 0.775 245 G HN 0.317 nan 8.290 nan 0.000 0.543 246 V N 1.154 120.979 119.914 -0.147 0.000 2.332 246 V HA -0.197 3.923 4.120 0.000 0.000 0.248 246 V C 2.944 178.763 176.094 -0.458 0.000 1.055 246 V CA 1.829 63.896 62.300 -0.389 0.000 1.038 246 V CB -0.347 31.191 31.823 -0.474 0.000 0.651 246 V HN 0.274 nan 8.190 nan 0.000 0.450 247 M N -0.860 118.599 119.600 -0.235 0.000 2.254 247 M HA -0.064 4.416 4.480 0.000 0.000 0.265 247 M C 2.234 178.494 176.300 -0.067 0.000 1.066 247 M CA 1.436 56.660 55.300 -0.127 0.000 1.123 247 M CB -1.268 31.296 32.600 -0.060 0.000 1.388 247 M HN 0.261 nan 8.290 nan 0.000 0.425 248 R N 0.326 120.768 120.500 -0.097 0.000 2.073 248 R HA -0.068 4.272 4.340 0.000 0.000 0.234 248 R C 2.231 178.520 176.300 -0.018 0.000 1.134 248 R CA 1.715 57.777 56.100 -0.063 0.000 0.952 248 R CB -0.233 30.022 30.300 -0.076 0.000 0.850 248 R HN 0.309 nan 8.270 nan 0.000 0.433 249 A N 0.188 123.000 122.820 -0.012 0.000 1.883 249 A HA -0.171 4.149 4.320 0.000 0.000 0.217 249 A C 2.120 179.791 177.584 0.145 0.000 1.186 249 A CA 1.426 53.493 52.037 0.049 0.000 0.624 249 A CB -0.913 18.122 19.000 0.058 0.000 0.822 249 A HN 0.468 nan 8.150 nan 0.000 0.444 250 F N -0.114 119.762 119.950 -0.123 0.000 2.293 250 F HA -0.134 4.393 4.527 0.000 0.000 0.300 250 F C 2.666 178.382 175.800 -0.139 0.000 1.086 250 F CA 0.937 58.843 58.000 -0.156 0.000 1.375 250 F CB -0.145 38.801 39.000 -0.090 0.000 1.045 250 F HN 0.193 nan 8.300 nan 0.000 0.516 251 T N -0.463 114.142 114.554 0.087 0.000 2.770 251 T HA -0.171 4.179 4.350 0.000 0.000 0.263 251 T C 1.953 176.639 174.700 -0.024 0.000 1.039 251 T CA 0.948 63.059 62.100 0.019 0.000 1.142 251 T CB -0.241 68.633 68.868 0.009 0.000 0.868 251 T HN 0.166 nan 8.240 nan 0.000 0.435 252 R N 0.596 121.079 120.500 -0.029 0.000 2.096 252 R HA 0.034 4.374 4.340 0.000 0.000 0.235 252 R C 1.556 177.801 176.300 -0.092 0.000 1.127 252 R CA 1.158 57.230 56.100 -0.045 0.000 0.968 252 R CB -0.277 30.005 30.300 -0.031 0.000 0.861 252 R HN 0.352 nan 8.270 nan 0.000 0.440 253 L N 1.080 122.196 121.223 -0.179 0.000 2.629 253 L HA 0.151 4.491 4.340 0.000 0.000 0.230 253 L C -0.149 176.491 176.870 -0.384 0.000 1.151 253 L CA -0.159 54.459 54.840 -0.370 0.000 0.924 253 L CB -0.037 41.558 42.059 -0.774 0.000 1.137 253 L HN 0.266 nan 8.230 nan 0.000 0.457 254 N N -0.786 117.790 118.700 -0.205 0.000 2.708 254 N HA -0.151 4.589 4.740 0.000 0.000 0.251 254 N C -0.016 175.398 175.510 -0.160 0.000 1.123 254 N CA 0.522 53.492 53.050 -0.134 0.000 0.739 254 N CB -1.581 36.860 38.487 -0.076 0.000 1.113 254 N HN 0.142 nan 8.380 nan 0.000 0.561 255 V N 1.274 121.019 119.914 -0.282 0.000 2.508 255 V HA 0.093 4.213 4.120 0.000 0.000 0.281 255 V C 1.245 177.263 176.094 -0.126 0.000 1.041 255 V CA 0.033 62.136 62.300 -0.329 0.000 1.016 255 V CB 0.766 32.064 31.823 -0.876 0.000 0.984 255 V HN 0.080 nan 8.190 nan 0.000 0.478 256 R N 3.366 123.838 120.500 -0.047 0.000 2.349 256 R HA 0.667 5.007 4.340 0.000 0.000 0.299 256 R C -1.056 175.302 176.300 0.096 0.000 1.027 256 R CA -0.512 55.621 56.100 0.054 0.000 0.958 256 R CB 1.617 31.966 30.300 0.080 0.000 1.047 256 R HN 0.546 nan 8.270 nan 0.000 0.468 257 V N 4.497 124.489 119.914 0.130 0.000 2.531 257 V HA 0.283 4.403 4.120 0.000 0.000 0.301 257 V C -1.785 174.342 176.094 0.056 0.000 1.034 257 V CA -1.331 61.022 62.300 0.089 0.000 0.865 257 V CB 2.131 34.024 31.823 0.116 0.000 0.995 257 V HN 0.804 nan 8.190 nan 0.000 0.424 258 P HA 0.183 nan 4.420 nan 0.000 0.259 258 P C 0.625 177.756 177.300 -0.281 0.000 1.530 258 P CA 0.228 63.189 63.100 -0.232 0.000 1.022 258 P CB 0.172 31.666 31.700 -0.343 0.000 1.514 259 H N 0.115 119.186 119.070 0.001 0.000 2.372 259 H HA -0.035 4.521 4.556 0.000 0.000 0.301 259 H C 1.006 176.432 175.328 0.164 0.000 1.065 259 H CA 1.363 57.471 56.048 0.099 0.000 1.364 259 H CB -0.038 29.763 29.762 0.066 0.000 1.406 259 H HN 0.191 nan 8.280 nan 0.000 0.521 260 D N 0.841 121.360 120.400 0.199 0.000 2.154 260 D HA -0.007 4.633 4.640 0.000 0.000 0.211 260 D C 0.904 177.294 176.300 0.150 0.000 0.977 260 D CA 0.675 54.758 54.000 0.139 0.000 0.869 260 D CB 0.060 40.889 40.800 0.049 0.000 1.022 260 D HN 0.028 nan 8.370 nan 0.000 0.461 261 V N 1.208 121.172 119.914 0.082 0.000 2.815 261 V HA 0.459 4.579 4.120 0.000 0.000 0.314 261 V C 0.287 176.359 176.094 -0.036 0.000 1.064 261 V CA -1.207 61.137 62.300 0.073 0.000 0.952 261 V CB 2.079 33.969 31.823 0.112 0.000 1.020 261 V HN 0.035 nan 8.190 nan 0.000 0.439 262 V N 0.932 120.797 119.914 -0.082 0.000 2.644 262 V HA 0.715 4.835 4.120 0.000 0.000 0.295 262 V C -0.376 175.683 176.094 -0.058 0.000 1.053 262 V CA -0.443 61.764 62.300 -0.156 0.000 0.987 262 V CB 1.368 33.056 31.823 -0.225 0.000 1.006 262 V HN 0.719 nan 8.190 nan 0.000 0.472 263 I N 2.392 122.915 120.570 -0.078 0.000 2.582 263 I HA 0.745 4.916 4.170 0.000 0.000 0.292 263 I C 0.349 176.402 176.117 -0.107 0.000 1.066 263 I CA -0.501 60.760 61.300 -0.065 0.000 1.053 263 I CB 2.304 40.274 38.000 -0.050 0.000 1.241 263 I HN 0.944 nan 8.210 nan 0.000 0.421 264 G N 3.175 111.920 108.800 -0.092 0.000 2.566 264 G HA2 0.711 4.671 3.960 0.000 0.000 0.311 264 G HA3 0.711 4.671 3.960 0.000 0.000 0.311 264 G C -0.669 174.181 174.900 -0.083 0.000 1.322 264 G CA -0.532 44.505 45.100 -0.104 0.000 0.969 264 G HN 0.787 nan 8.290 nan 0.000 0.490 265 G N -0.664 108.066 108.800 -0.118 0.000 3.108 265 G HA2 0.618 4.578 3.960 0.000 0.000 0.268 265 G HA3 0.618 4.578 3.960 0.000 0.000 0.268 265 G C -1.856 173.119 174.900 0.126 0.000 1.361 265 G CA -0.949 44.127 45.100 -0.040 0.000 1.047 265 G HN 0.681 nan 8.290 nan 0.000 0.540 266 Y N -0.032 120.332 120.300 0.108 0.000 2.462 266 Y HA 0.490 5.040 4.550 0.000 0.000 0.346 266 Y C 0.178 176.074 175.900 -0.006 0.000 0.976 266 Y CA -0.032 58.087 58.100 0.032 0.000 1.044 266 Y CB 1.746 40.257 38.460 0.085 0.000 1.230 266 Y HN 0.858 nan 8.280 nan 0.000 0.455 267 D N 2.255 122.146 120.400 -0.848 0.000 4.160 267 D HA -0.266 4.374 4.640 0.000 0.000 0.291 267 D C -1.396 174.560 176.300 -0.573 0.000 2.226 267 D CA 1.456 55.021 54.000 -0.724 0.000 1.157 267 D CB -0.305 40.154 40.800 -0.569 0.000 1.020 267 D HN 0.770 nan 8.370 nan 0.000 1.219 268 D N 0.265 120.299 120.400 -0.610 0.000 2.978 268 D HA 0.343 4.983 4.640 0.000 0.000 0.268 268 D C -2.476 173.408 176.300 -0.692 0.000 1.252 268 D CA -0.721 52.872 54.000 -0.678 0.000 0.771 268 D CB 0.775 41.362 40.800 -0.355 0.000 1.361 268 D HN 0.051 nan 8.370 nan 0.000 0.558 269 P HA 0.132 nan 4.420 nan 0.000 0.272 269 P C 0.934 177.857 177.300 -0.627 0.000 1.230 269 P CA -0.233 62.453 63.100 -0.690 0.000 0.788 269 P CB 1.295 32.545 31.700 -0.750 0.000 0.949 270 E N 1.196 121.228 120.200 -0.281 0.000 2.209 270 E HA -0.148 4.202 4.350 0.000 0.000 0.196 270 E C 1.758 178.170 176.600 -0.313 0.000 0.993 270 E CA 1.307 57.623 56.400 -0.141 0.000 0.819 270 E CB -0.308 29.444 29.700 0.088 0.000 0.745 270 E HN 0.699 nan 8.360 nan 0.000 0.477 271 W N -0.379 120.653 121.300 -0.446 0.000 2.465 271 W HA -0.143 4.517 4.660 0.000 0.000 0.268 271 W C 1.125 177.238 176.519 -0.677 0.000 1.242 271 W CA 0.166 56.924 57.345 -0.979 0.000 1.248 271 W CB -1.084 28.134 29.460 -0.403 0.000 1.118 271 W HN -0.020 nan 8.180 nan 0.000 0.587 272 Y N 2.552 122.307 120.300 -0.910 0.000 2.256 272 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 272 Y C 2.910 178.578 175.900 -0.387 0.000 1.155 272 Y CA 1.639 59.337 58.100 -0.670 0.000 1.203 272 Y CB -1.200 36.867 38.460 -0.654 0.000 0.980 272 Y HN -0.044 nan 8.280 nan 0.000 0.530 273 S N -0.435 115.138 115.700 -0.212 0.000 2.453 273 S HA -0.100 4.370 4.470 0.000 0.000 0.231 273 S C 1.133 175.766 174.600 0.055 0.000 1.005 273 S CA 1.176 59.339 58.200 -0.062 0.000 0.949 273 S CB -0.546 62.669 63.200 0.025 0.000 0.774 273 S HN 0.624 nan 8.310 nan 0.000 0.510 274 F N 0.248 120.266 119.950 0.113 0.000 2.724 274 F HA 0.548 5.075 4.527 0.000 0.000 0.310 274 F C 0.008 175.885 175.800 0.128 0.000 1.107 274 F CA -1.006 57.058 58.000 0.108 0.000 1.218 274 F CB -0.096 38.963 39.000 0.099 0.000 1.042 274 F HN -0.043 nan 8.300 nan 0.000 0.540 275 V N -1.743 118.252 119.914 0.135 0.000 2.715 275 V HA 0.913 5.033 4.120 0.000 0.000 0.310 275 V C 0.763 176.907 176.094 0.082 0.000 1.054 275 V CA -0.515 61.883 62.300 0.163 0.000 0.928 275 V CB 0.998 32.960 31.823 0.232 0.000 1.007 275 V HN 0.641 nan 8.190 nan 0.000 0.437 276 G N 2.368 111.221 108.800 0.088 0.000 2.341 276 G HA2 0.087 4.047 3.960 0.000 0.000 0.292 276 G HA3 0.087 4.047 3.960 0.000 0.000 0.292 276 G C 1.050 175.960 174.900 0.016 0.000 1.021 276 G CA 0.929 46.060 45.100 0.052 0.000 0.905 276 G HN 2.748 nan 8.290 nan 0.000 0.508 277 A N -2.250 120.596 122.820 0.044 0.000 2.861 277 A HA 0.414 4.734 4.320 0.000 0.000 0.261 277 A C 2.155 179.740 177.584 0.002 0.000 1.351 277 A CA 1.558 53.611 52.037 0.027 0.000 0.904 277 A CB -1.517 17.482 19.000 -0.001 0.000 1.076 277 A HN 3.147 nan 8.150 nan 0.000 0.729 278 G N -1.658 107.139 108.800 -0.005 0.000 3.322 278 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 278 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 278 G C -0.602 174.233 174.900 -0.109 0.000 1.015 278 G CA -0.319 44.756 45.100 -0.042 0.000 0.826 278 G HN 1.355 nan 8.290 nan 0.000 0.538 279 I N 2.788 123.240 120.570 -0.197 0.000 2.379 279 I HA 0.181 4.351 4.170 0.000 0.000 0.290 279 I C 1.398 177.371 176.117 -0.240 0.000 1.063 279 I CA 0.099 61.197 61.300 -0.336 0.000 1.351 279 I CB 0.469 37.968 38.000 -0.835 0.000 1.410 279 I HN 0.474 nan 8.210 nan 0.000 0.505 280 T N 5.555 119.998 114.554 -0.185 0.000 2.888 280 T HA 0.205 4.555 4.350 0.000 0.000 0.301 280 T C 0.475 175.100 174.700 -0.125 0.000 1.001 280 T CA 0.373 62.398 62.100 -0.126 0.000 1.147 280 T CB 0.557 69.359 68.868 -0.110 0.000 0.931 280 T HN 0.750 nan 8.240 nan 0.000 0.541 281 T N 2.433 116.947 114.554 -0.067 0.000 2.894 281 T HA 0.543 4.893 4.350 0.000 0.000 0.309 281 T C -1.704 172.990 174.700 -0.011 0.000 1.208 281 T CA -0.799 61.283 62.100 -0.030 0.000 1.016 281 T CB 0.836 69.744 68.868 0.067 0.000 1.192 281 T HN 0.384 nan 8.240 nan 0.000 0.491 282 F N 4.986 124.828 119.950 -0.180 0.000 2.405 282 F HA 0.677 5.204 4.527 0.000 0.000 0.355 282 F C -0.888 174.745 175.800 -0.279 0.000 1.121 282 F CA -0.879 56.997 58.000 -0.206 0.000 1.112 282 F CB 0.735 39.572 39.000 -0.272 0.000 1.126 282 F HN 0.282 nan 8.300 nan 0.000 0.481 283 V N 8.936 128.297 119.914 -0.921 0.000 2.328 283 V HA 0.344 4.464 4.120 0.000 0.000 0.278 283 V C -1.989 173.421 176.094 -1.141 0.000 1.021 283 V CA -1.879 59.883 62.300 -0.896 0.000 0.838 283 V CB 0.826 32.376 31.823 -0.455 0.000 0.999 283 V HN 0.645 nan 8.190 nan 0.000 0.447 284 P HA 0.156 nan 4.420 nan 0.000 0.268 284 P C -2.624 174.284 177.300 -0.654 0.000 1.208 284 P CA -1.519 61.132 63.100 -0.748 0.000 0.777 284 P CB 0.042 31.458 31.700 -0.473 0.000 0.875 285 P HA 0.123 nan 4.420 nan 0.000 0.238 285 P C 0.824 177.996 177.300 -0.213 0.000 1.794 285 P CA -0.089 62.866 63.100 -0.242 0.000 1.088 285 P CB -0.349 31.288 31.700 -0.104 0.000 1.923 286 H N 1.262 120.264 119.070 -0.113 0.000 2.319 286 H HA -0.169 4.387 4.556 0.000 0.000 0.299 286 H C 1.668 176.947 175.328 -0.082 0.000 1.092 286 H CA 1.707 57.687 56.048 -0.114 0.000 1.302 286 H CB -0.152 29.528 29.762 -0.137 0.000 1.373 286 H HN 0.442 nan 8.280 nan 0.000 0.497 287 E N 0.887 121.119 120.200 0.054 0.000 2.072 287 E HA -0.169 4.181 4.350 0.000 0.000 0.191 287 E C 2.173 178.775 176.600 0.003 0.000 0.985 287 E CA 0.790 57.200 56.400 0.018 0.000 0.801 287 E CB 0.136 29.838 29.700 0.004 0.000 0.750 287 E HN 0.478 nan 8.360 nan 0.000 0.452 288 E N -0.035 120.160 120.200 -0.009 0.000 2.077 288 E HA -0.197 4.153 4.350 0.000 0.000 0.193 288 E C 2.172 178.768 176.600 -0.006 0.000 0.989 288 E CA 1.324 57.719 56.400 -0.010 0.000 0.800 288 E CB 0.004 29.694 29.700 -0.017 0.000 0.746 288 E HN 0.300 nan 8.360 nan 0.000 0.452 289 M N -0.438 119.154 119.600 -0.013 0.000 2.108 289 M HA -0.121 4.359 4.480 0.000 0.000 0.261 289 M C 2.332 178.632 176.300 0.000 0.000 1.066 289 M CA 1.636 56.931 55.300 -0.008 0.000 1.107 289 M CB -0.336 32.251 32.600 -0.023 0.000 1.356 289 M HN 0.251 nan 8.290 nan 0.000 0.406 290 G N 0.298 109.100 108.800 0.004 0.000 2.404 290 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 290 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 290 G C 1.620 176.523 174.900 0.004 0.000 1.174 290 G CA 0.607 45.710 45.100 0.005 0.000 0.780 290 G HN 0.374 nan 8.290 nan 0.000 0.537 291 K N 0.013 120.416 120.400 0.004 0.000 2.057 291 K HA -0.086 4.234 4.320 0.000 0.000 0.207 291 K C 2.403 179.005 176.600 0.005 0.000 1.049 291 K CA 1.361 57.651 56.287 0.006 0.000 0.931 291 K CB -0.075 32.428 32.500 0.005 0.000 0.714 291 K HN 0.240 nan 8.250 nan 0.000 0.440 292 E N 0.935 121.138 120.200 0.004 0.000 2.106 292 E HA -0.109 4.241 4.350 0.000 0.000 0.192 292 E C 1.703 178.305 176.600 0.004 0.000 0.984 292 E CA 1.348 57.751 56.400 0.005 0.000 0.806 292 E CB -0.104 29.600 29.700 0.007 0.000 0.750 292 E HN 0.283 nan 8.360 nan 0.000 0.458 293 A N -0.105 122.717 122.820 0.003 0.000 1.930 293 A HA -0.108 4.212 4.320 0.000 0.000 0.217 293 A C 2.431 180.010 177.584 -0.009 0.000 1.175 293 A CA 1.538 53.576 52.037 0.001 0.000 0.627 293 A CB -0.596 18.406 19.000 0.003 0.000 0.815 293 A HN 0.192 nan 8.150 nan 0.000 0.443 294 V N 0.106 120.013 119.914 -0.011 0.000 2.307 294 V HA -0.240 3.880 4.120 0.000 0.000 0.245 294 V C 2.600 178.682 176.094 -0.020 0.000 1.045 294 V CA 2.197 64.484 62.300 -0.023 0.000 1.024 294 V CB -0.889 30.930 31.823 -0.006 0.000 0.651 294 V HN 0.723 nan 8.190 nan 0.000 0.449 295 R N 0.365 120.862 120.500 -0.004 0.000 2.094 295 R HA -0.197 4.143 4.340 0.000 0.000 0.239 295 R C 2.236 178.532 176.300 -0.006 0.000 1.137 295 R CA 2.042 58.142 56.100 0.000 0.000 0.943 295 R CB -0.491 29.812 30.300 0.005 0.000 0.850 295 R HN 0.460 nan 8.270 nan 0.000 0.433 296 L N 0.390 121.609 121.223 -0.007 0.000 2.083 296 L HA -0.166 4.174 4.340 0.000 0.000 0.209 296 L C 2.507 179.366 176.870 -0.019 0.000 1.083 296 L CA 0.720 55.556 54.840 -0.007 0.000 0.752 296 L CB -0.490 41.570 42.059 0.002 0.000 0.899 296 L HN 0.308 nan 8.230 nan 0.000 0.433 297 L N -0.590 120.612 121.223 -0.034 0.000 2.072 297 L HA -0.117 4.223 4.340 0.000 0.000 0.205 297 L C 2.354 179.173 176.870 -0.084 0.000 1.079 297 L CA 1.440 56.241 54.840 -0.065 0.000 0.752 297 L CB -0.228 41.771 42.059 -0.100 0.000 0.906 297 L HN -0.106 nan 8.230 nan 0.000 0.436 298 V N -0.116 119.756 119.914 -0.070 0.000 2.343 298 V HA -0.275 3.845 4.120 0.000 0.000 0.247 298 V C 2.250 178.342 176.094 -0.003 0.000 1.051 298 V CA 1.812 64.095 62.300 -0.029 0.000 1.036 298 V CB -0.848 30.987 31.823 0.020 0.000 0.654 298 V HN 0.443 nan 8.190 nan 0.000 0.451 299 D N 0.269 120.664 120.400 -0.008 0.000 2.116 299 D HA -0.176 4.464 4.640 0.000 0.000 0.193 299 D C 2.124 178.416 176.300 -0.015 0.000 0.998 299 D CA 1.394 55.390 54.000 -0.007 0.000 0.836 299 D CB -0.296 40.499 40.800 -0.009 0.000 0.951 299 D HN 0.332 nan 8.370 nan 0.000 0.449 300 L N 0.153 121.361 121.223 -0.026 0.000 2.093 300 L HA -0.088 4.252 4.340 0.000 0.000 0.208 300 L C 2.463 179.317 176.870 -0.026 0.000 1.085 300 L CA 0.562 55.382 54.840 -0.034 0.000 0.755 300 L CB -0.184 41.851 42.059 -0.040 0.000 0.904 300 L HN 0.042 nan 8.230 nan 0.000 0.435 301 I N -0.460 120.098 120.570 -0.019 0.000 2.233 301 I HA -0.258 3.912 4.170 0.000 0.000 0.243 301 I C 2.563 178.694 176.117 0.024 0.000 1.093 301 I CA 1.229 62.532 61.300 0.004 0.000 1.380 301 I CB -0.098 37.908 38.000 0.010 0.000 1.067 301 I HN 0.258 nan 8.210 nan 0.000 0.413 302 E N 1.052 121.268 120.200 0.028 0.000 2.046 302 E HA -0.105 4.245 4.350 0.000 0.000 0.190 302 E C 0.126 176.733 176.600 0.012 0.000 0.982 302 E CA 0.934 57.352 56.400 0.029 0.000 0.800 302 E CB 0.266 29.986 29.700 0.034 0.000 0.756 302 E HN 0.418 nan 8.360 nan 0.000 0.449 303 N N 0.556 119.257 118.700 0.002 0.000 2.841 303 N HA 0.153 4.893 4.740 0.000 0.000 0.257 303 N C -2.380 173.118 175.510 -0.019 0.000 1.396 303 N CA -1.040 52.006 53.050 -0.007 0.000 0.823 303 N CB 1.789 40.273 38.487 -0.005 0.000 1.162 303 N HN 0.045 nan 8.380 nan 0.000 0.503 304 P HA -0.156 nan 4.420 nan 0.000 0.226 304 P C 1.168 178.439 177.300 -0.047 0.000 1.153 304 P CA 0.907 63.982 63.100 -0.042 0.000 0.777 304 P CB 0.343 32.019 31.700 -0.040 0.000 0.794 305 E N 0.173 120.353 120.200 -0.033 0.000 2.230 305 E HA -0.057 4.293 4.350 0.000 0.000 0.192 305 E C 0.594 177.177 176.600 -0.030 0.000 0.987 305 E CA 0.390 56.771 56.400 -0.031 0.000 0.841 305 E CB -0.845 28.843 29.700 -0.021 0.000 0.783 305 E HN 0.260 nan 8.360 nan 0.000 0.481 306 L N 3.749 124.956 121.223 -0.026 0.000 2.380 306 L HA 0.256 4.596 4.340 0.000 0.000 0.273 306 L C -1.858 174.994 176.870 -0.029 0.000 1.138 306 L CA -1.850 52.977 54.840 -0.022 0.000 0.832 306 L CB 0.497 42.547 42.059 -0.015 0.000 1.124 306 L HN 0.021 nan 8.230 nan 0.000 0.454 307 P HA 0.169 nan 4.420 nan 0.000 0.276 307 P C -0.739 176.547 177.300 -0.022 0.000 1.244 307 P CA -0.356 62.726 63.100 -0.030 0.000 0.801 307 P CB 1.561 33.248 31.700 -0.022 0.000 1.006 308 T N -0.192 114.348 114.554 -0.023 0.000 3.143 308 T HA 0.571 4.922 4.350 0.000 0.000 0.312 308 T C 0.072 174.771 174.700 -0.002 0.000 0.986 308 T CA -0.454 61.639 62.100 -0.011 0.000 1.024 308 T CB 0.208 69.069 68.868 -0.012 0.000 1.030 308 T HN 0.487 nan 8.240 nan 0.000 0.448 309 G N 2.515 111.319 108.800 0.006 0.000 2.543 309 G HA2 0.506 4.466 3.960 0.000 0.000 0.267 309 G HA3 0.506 4.466 3.960 0.000 0.000 0.267 309 G C -0.626 174.287 174.900 0.022 0.000 1.406 309 G CA -0.633 44.477 45.100 0.015 0.000 1.048 309 G HN 0.728 nan 8.290 nan 0.000 0.548 310 D N -0.533 119.883 120.400 0.026 0.000 2.382 310 D HA 0.344 4.984 4.640 0.000 0.000 0.245 310 D C -0.143 176.171 176.300 0.023 0.000 1.120 310 D CA 0.137 54.154 54.000 0.028 0.000 0.890 310 D CB 1.797 42.615 40.800 0.029 0.000 1.201 310 D HN -0.010 nan 8.370 nan 0.000 0.433 311 V N 2.422 122.351 119.914 0.024 0.000 2.384 311 V HA 0.215 4.335 4.120 0.000 0.000 0.287 311 V C 0.094 176.205 176.094 0.029 0.000 1.020 311 V CA -0.798 61.515 62.300 0.023 0.000 0.850 311 V CB 1.907 33.742 31.823 0.019 0.000 0.987 311 V HN 0.239 nan 8.190 nan 0.000 0.436 312 V N 7.003 126.935 119.914 0.030 0.000 2.370 312 V HA 0.462 4.582 4.120 0.000 0.000 0.279 312 V C -0.034 176.085 176.094 0.042 0.000 1.029 312 V CA -0.348 61.976 62.300 0.039 0.000 0.870 312 V CB 1.420 33.264 31.823 0.035 0.000 0.984 312 V HN 0.608 nan 8.190 nan 0.000 0.451 313 L N 4.656 125.911 121.223 0.053 0.000 2.331 313 L HA 0.588 4.928 4.340 0.000 0.000 0.275 313 L C -0.216 176.704 176.870 0.084 0.000 1.022 313 L CA -0.626 54.246 54.840 0.052 0.000 0.812 313 L CB 1.877 43.957 42.059 0.035 0.000 1.257 313 L HN 0.507 nan 8.230 nan 0.000 0.435 314 Q N 1.306 121.155 119.800 0.081 0.000 2.316 314 Q HA 0.421 4.761 4.340 0.000 0.000 0.264 314 Q C 0.043 176.124 176.000 0.136 0.000 0.987 314 Q CA -0.350 55.529 55.803 0.127 0.000 0.852 314 Q CB 2.473 31.267 28.738 0.093 0.000 1.287 314 Q HN 0.843 nan 8.270 nan 0.000 0.448 315 G N 1.416 110.378 108.800 0.270 0.000 2.630 315 G HA2 0.444 4.404 3.960 0.000 0.000 0.223 315 G HA3 0.444 4.404 3.960 0.000 0.000 0.223 315 G C -0.586 174.443 174.900 0.216 0.000 1.434 315 G CA -0.218 44.958 45.100 0.126 0.000 1.057 315 G HN 0.596 nan 8.290 nan 0.000 0.570 316 Q N -2.241 117.623 119.800 0.108 0.000 2.418 316 Q HA 0.592 4.932 4.340 0.000 0.000 0.282 316 Q C -1.851 174.243 176.000 0.156 0.000 1.044 316 Q CA -0.919 54.966 55.803 0.137 0.000 0.813 316 Q CB 2.149 30.903 28.738 0.027 0.000 1.428 316 Q HN 0.333 nan 8.270 nan 0.000 0.402 317 V N 2.827 122.833 119.914 0.154 0.000 2.407 317 V HA 0.393 4.513 4.120 0.000 0.000 0.278 317 V C -0.212 175.894 176.094 0.021 0.000 1.037 317 V CA -0.466 61.895 62.300 0.101 0.000 0.900 317 V CB 0.997 32.866 31.823 0.078 0.000 0.983 317 V HN 0.656 nan 8.190 nan 0.000 0.459 318 I N 6.082 126.643 120.570 -0.014 0.000 2.321 318 I HA 0.348 4.518 4.170 0.000 0.000 0.291 318 I C -0.281 175.816 176.117 -0.034 0.000 0.998 318 I CA -0.326 60.956 61.300 -0.029 0.000 1.227 318 I CB 1.215 39.187 38.000 -0.048 0.000 1.368 318 I HN 0.358 nan 8.210 nan 0.000 0.466 319 L N 7.646 128.851 121.223 -0.030 0.000 2.281 319 L HA 0.457 4.797 4.340 0.000 0.000 0.285 319 L C 0.417 177.263 176.870 -0.040 0.000 1.074 319 L CA -0.080 54.737 54.840 -0.038 0.000 0.817 319 L CB 0.489 42.531 42.059 -0.030 0.000 1.168 319 L HN 0.680 nan 8.230 nan 0.000 0.434 320 R N 1.464 121.931 120.500 -0.055 0.000 3.315 320 R HA 0.444 4.784 4.340 0.000 0.000 0.239 320 R C 1.008 177.271 176.300 -0.063 0.000 1.532 320 R CA -0.472 55.597 56.100 -0.052 0.000 1.033 320 R CB 0.260 30.525 30.300 -0.057 0.000 1.586 320 R HN 0.591 nan 8.270 nan 0.000 0.512 321 G N -0.112 108.651 108.800 -0.062 0.000 2.623 321 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 321 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 321 G C 1.189 176.023 174.900 -0.111 0.000 1.138 321 G CA 0.641 45.697 45.100 -0.073 0.000 0.794 321 G HN 0.520 nan 8.290 nan 0.000 0.535 322 S N 0.793 116.423 115.700 -0.115 0.000 2.515 322 S HA -0.037 4.433 4.470 0.000 0.000 0.231 322 S C 2.073 176.575 174.600 -0.163 0.000 0.987 322 S CA 1.346 59.465 58.200 -0.135 0.000 0.936 322 S CB -0.143 62.977 63.200 -0.133 0.000 0.766 322 S HN 0.423 nan 8.310 nan 0.000 0.528 323 S N -0.204 115.404 115.700 -0.153 0.000 2.539 323 S HA 0.257 4.727 4.470 0.000 0.000 0.221 323 S C 0.303 174.807 174.600 -0.160 0.000 0.987 323 S CA -0.422 57.687 58.200 -0.152 0.000 0.929 323 S CB 0.002 63.128 63.200 -0.124 0.000 0.832 323 S HN 0.402 nan 8.310 nan 0.000 0.492 324 T N 2.372 116.826 114.554 -0.167 0.000 2.856 324 T HA 0.485 4.835 4.350 0.000 0.000 0.283 324 T C -0.638 173.941 174.700 -0.201 0.000 1.008 324 T CA -0.608 61.413 62.100 -0.131 0.000 0.997 324 T CB 1.284 70.108 68.868 -0.075 0.000 0.992 324 T HN 0.218 nan 8.240 nan 0.000 0.454 325 H N 0.000 119.019 119.070 -0.084 0.000 2.539 325 H HA 0.000 4.556 4.556 0.000 0.000 0.296 325 H CA 0.000 55.987 56.048 -0.101 0.000 1.023 325 H CB 0.000 29.725 29.762 -0.062 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496