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 2z2x_1_A DATA FIRST_RESID 81 DATA SEQUENCE QPAQTIPWGI ERVKAPSVWS ITDGSVSVIQ VAVLDTGVDY DHPDLAANIA DATA SEQUENCE WcVSTLRGKV STKLRDcADQ NGHGTHVIGT IAALNNDIGV VGVAPGVQIY DATA SEQUENCE SVRVLDARGS GSYSDIAIGI EQAILGPDGV ADKDGDGIIA GDPDDDAAEV DATA SEQUENCE ISMSLGGPAD DSYLYDMIIQ AYNAGIVIVA ASGNEGAPSP SYPAAYPEVI DATA SEQUENCE AVGAIDSNDN IASFSNRQPE VSAPGVDILS TYPDDSYETL MGTXMATPHV DATA SEQUENCE SGVVALIQAA YYQKYGKILP VGTFDDISKN TVRGILHITA DDLGPTGWDA DATA SEQUENCE DYGYGVVRAA LAVQAALG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.027 176.000 0.046 0.000 1.003 81 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 81 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 82 P HA 0.499 nan 4.420 nan 0.000 0.277 82 P C -0.793 176.469 177.300 -0.063 0.000 1.240 82 P CA -0.413 62.662 63.100 -0.041 0.000 0.798 82 P CB 0.476 32.110 31.700 -0.111 0.000 0.979 83 A N 1.813 124.605 122.820 -0.046 0.000 2.483 83 A HA 0.057 4.429 4.320 0.087 0.000 0.238 83 A C 0.564 178.111 177.584 -0.061 0.000 1.070 83 A CA -0.220 51.796 52.037 -0.036 0.000 0.770 83 A CB -0.312 18.676 19.000 -0.019 0.000 1.008 83 A HN 0.699 nan 8.150 nan 0.000 0.497 84 Q N 0.534 120.310 119.800 -0.039 0.000 2.337 84 Q HA 0.335 4.727 4.340 0.087 0.000 0.270 84 Q C -0.033 175.950 176.000 -0.029 0.000 1.002 84 Q CA 0.544 56.321 55.803 -0.044 0.000 0.888 84 Q CB 0.468 29.200 28.738 -0.010 0.000 1.222 84 Q HN 0.781 nan 8.270 nan 0.000 0.400 85 T N 3.466 117.997 114.554 -0.039 0.000 2.906 85 T HA 0.553 4.955 4.350 0.087 0.000 0.295 85 T C -0.860 173.854 174.700 0.024 0.000 1.075 85 T CA -0.735 61.363 62.100 -0.003 0.000 1.005 85 T CB 0.771 69.630 68.868 -0.015 0.000 1.136 85 T HN 0.566 nan 8.240 nan 0.000 0.498 86 I N 4.650 125.253 120.570 0.056 0.000 2.307 86 I HA 0.318 4.540 4.170 0.087 0.000 0.289 86 I C -2.041 174.127 176.117 0.083 0.000 1.021 86 I CA -2.176 59.174 61.300 0.083 0.000 1.224 86 I CB 1.444 39.507 38.000 0.105 0.000 1.376 86 I HN 0.475 nan 8.210 nan 0.000 0.470 87 P HA -0.094 nan 4.420 nan 0.000 0.267 87 P C 0.946 178.289 177.300 0.071 0.000 1.200 87 P CA -0.250 62.886 63.100 0.059 0.000 0.772 87 P CB 0.348 32.041 31.700 -0.011 0.000 0.855 88 W N 2.491 123.834 121.300 0.072 0.000 2.331 88 W HA -0.136 4.505 4.660 -0.032 0.000 0.291 88 W C 1.231 177.788 176.519 0.063 0.000 1.214 88 W CA 1.345 58.722 57.345 0.053 0.000 1.228 88 W CB -1.988 27.494 29.460 0.037 0.000 1.135 88 W HN 0.411 nan 8.180 nan 0.000 0.537 89 G N 2.040 110.363 108.800 -0.795 0.000 2.432 89 G HA2 -0.203 3.809 3.960 0.087 0.000 0.219 89 G HA3 -0.203 3.809 3.960 0.087 0.000 0.219 89 G C 1.472 176.277 174.900 -0.159 0.000 1.135 89 G CA 1.339 45.942 45.100 -0.828 0.000 0.767 89 G HN 0.145 nan 8.290 nan 0.000 0.550 90 I N 1.099 121.670 120.570 0.001 0.000 2.315 90 I HA -0.048 4.174 4.170 0.087 0.000 0.248 90 I C 2.518 178.657 176.117 0.037 0.000 1.117 90 I CA 0.844 62.196 61.300 0.086 0.000 1.404 90 I CB -0.871 37.197 38.000 0.113 0.000 1.071 90 I HN 0.199 nan 8.210 nan 0.000 0.419 91 E N 0.503 120.724 120.200 0.034 0.000 2.107 91 E HA -0.204 4.198 4.350 0.087 0.000 0.191 91 E C 2.214 178.836 176.600 0.036 0.000 0.982 91 E CA 0.597 57.008 56.400 0.019 0.000 0.809 91 E CB -0.247 29.488 29.700 0.058 0.000 0.756 91 E HN 0.261 nan 8.360 nan 0.000 0.459 92 R N 1.474 122.021 120.500 0.080 0.000 2.105 92 R HA -0.114 4.278 4.340 0.087 0.000 0.239 92 R C 2.075 178.395 176.300 0.032 0.000 1.135 92 R CA 1.338 57.498 56.100 0.100 0.000 0.967 92 R CB -0.519 29.894 30.300 0.189 0.000 0.861 92 R HN 0.187 nan 8.270 nan 0.000 0.442 93 V N -1.610 118.308 119.914 0.007 0.000 3.499 93 V HA 0.283 4.455 4.120 0.087 0.000 0.308 93 V C -0.320 175.775 176.094 0.001 0.000 1.319 93 V CA -0.302 62.008 62.300 0.016 0.000 1.194 93 V CB -0.491 31.360 31.823 0.048 0.000 1.072 93 V HN 0.236 nan 8.190 nan 0.000 0.426 94 K N -0.227 120.156 120.400 -0.029 0.000 3.096 94 K HA -0.246 4.126 4.320 0.087 0.000 0.266 94 K C 0.995 177.514 176.600 -0.135 0.000 1.043 94 K CA 0.969 57.210 56.287 -0.076 0.000 0.758 94 K CB -2.199 30.271 32.500 -0.049 0.000 1.260 94 K HN 0.887 nan 8.250 nan 0.000 0.481 95 A N 0.033 122.748 122.820 -0.175 0.000 1.878 95 A HA 0.064 4.436 4.320 0.087 0.000 0.213 95 A C -0.570 176.487 177.584 -0.878 0.000 1.192 95 A CA 0.747 52.620 52.037 -0.273 0.000 0.619 95 A CB -0.527 18.474 19.000 0.002 0.000 0.837 95 A HN 0.266 nan 8.150 nan 0.000 0.446 96 P HA -0.179 nan 4.420 nan 0.000 0.216 96 P C 1.716 178.449 177.300 -0.945 0.000 1.150 96 P CA 2.076 64.158 63.100 -1.698 0.000 0.843 96 P CB -0.169 30.999 31.700 -0.887 0.000 0.787 97 S N -1.794 113.600 115.700 -0.511 0.000 2.555 97 S HA -0.046 4.476 4.470 0.087 0.000 0.230 97 S C 1.707 176.189 174.600 -0.196 0.000 0.978 97 S CA 0.674 58.712 58.200 -0.270 0.000 0.934 97 S CB -1.332 61.768 63.200 -0.166 0.000 0.766 97 S HN -0.040 nan 8.310 nan 0.000 0.533 98 V N -0.105 119.651 119.914 -0.264 0.000 2.878 98 V HA 0.040 4.212 4.120 0.087 0.000 0.250 98 V C 2.069 178.222 176.094 0.098 0.000 1.075 98 V CA 0.605 62.866 62.300 -0.065 0.000 1.096 98 V CB -0.839 30.977 31.823 -0.013 0.000 0.724 98 V HN 0.595 nan 8.190 nan 0.000 0.467 99 W N 1.154 122.460 121.300 0.010 0.000 2.364 99 W HA -0.166 4.555 4.660 0.101 0.000 0.281 99 W C 2.810 179.333 176.519 0.006 0.000 1.219 99 W CA 1.402 58.752 57.345 0.007 0.000 1.220 99 W CB -1.611 27.852 29.460 0.006 0.000 1.127 99 W HN 0.523 nan 8.180 nan 0.000 0.556 100 S N -0.229 115.584 115.700 0.188 0.000 2.399 100 S HA -0.170 4.352 4.470 0.087 0.000 0.231 100 S C 1.776 176.427 174.600 0.085 0.000 1.022 100 S CA 1.350 59.616 58.200 0.110 0.000 0.983 100 S CB -0.784 62.453 63.200 0.062 0.000 0.803 100 S HN 0.252 nan 8.310 nan 0.000 0.480 101 I N 0.362 120.984 120.570 0.088 0.000 2.385 101 I HA 0.121 4.343 4.170 0.087 0.000 0.244 101 I C 1.222 177.387 176.117 0.080 0.000 1.089 101 I CA 0.944 62.284 61.300 0.065 0.000 1.410 101 I CB 0.069 38.102 38.000 0.055 0.000 1.117 101 I HN 0.331 nan 8.210 nan 0.000 0.429 102 T N -0.225 114.402 114.554 0.121 0.000 2.942 102 T HA 0.140 4.542 4.350 0.087 0.000 0.327 102 T C -1.142 173.661 174.700 0.171 0.000 1.360 102 T CA -0.720 61.448 62.100 0.114 0.000 1.055 102 T CB 1.314 70.236 68.868 0.091 0.000 1.261 102 T HN 0.323 nan 8.240 nan 0.000 0.485 103 D N 1.483 121.929 120.400 0.077 0.000 2.368 103 D HA 0.309 5.001 4.640 0.087 0.000 0.218 103 D C 1.454 177.720 176.300 -0.057 0.000 1.112 103 D CA 0.655 54.629 54.000 -0.043 0.000 0.834 103 D CB -0.123 40.519 40.800 -0.264 0.000 0.953 103 D HN 1.160 nan 8.370 nan 0.000 0.505 104 G N 0.600 109.405 108.800 0.009 0.000 2.194 104 G HA2 -0.318 3.694 3.960 0.087 0.000 0.236 104 G HA3 -0.318 3.694 3.960 0.087 0.000 0.236 104 G C 0.844 175.725 174.900 -0.031 0.000 0.987 104 G CA 0.310 45.405 45.100 -0.008 0.000 0.635 104 G HN 0.671 nan 8.290 nan 0.000 0.520 105 S N 0.046 115.725 115.700 -0.035 0.000 2.942 105 S HA 0.495 5.017 4.470 0.087 0.000 0.244 105 S C 0.601 175.187 174.600 -0.022 0.000 1.011 105 S CA 0.293 58.470 58.200 -0.037 0.000 1.102 105 S CB 0.537 63.713 63.200 -0.040 0.000 0.812 105 S HN 0.808 nan 8.310 nan 0.000 0.486 106 V N 3.404 123.307 119.914 -0.019 0.000 2.455 106 V HA 0.152 4.324 4.120 0.087 0.000 0.273 106 V C 1.662 177.710 176.094 -0.075 0.000 1.045 106 V CA 0.176 62.466 62.300 -0.016 0.000 0.976 106 V CB 0.709 32.543 31.823 0.018 0.000 0.993 106 V HN 0.740 nan 8.190 nan 0.000 0.475 107 S N 4.284 119.943 115.700 -0.069 0.000 2.419 107 S HA -0.142 4.380 4.470 0.087 0.000 0.235 107 S C 1.724 176.242 174.600 -0.136 0.000 1.019 107 S CA 1.587 59.738 58.200 -0.081 0.000 0.982 107 S CB -0.252 62.920 63.200 -0.046 0.000 0.789 107 S HN 0.593 nan 8.310 nan 0.000 0.490 108 V N 1.274 121.043 119.914 -0.243 0.000 2.970 108 V HA 0.158 4.330 4.120 0.087 0.000 0.260 108 V C 0.366 176.313 176.094 -0.245 0.000 1.100 108 V CA 0.720 62.836 62.300 -0.306 0.000 1.122 108 V CB -0.524 30.917 31.823 -0.637 0.000 0.721 108 V HN 0.447 nan 8.190 nan 0.000 0.483 109 I N 1.323 121.768 120.570 -0.209 0.000 2.342 109 I HA 0.484 4.706 4.170 0.087 0.000 0.291 109 I C -0.227 175.782 176.117 -0.179 0.000 1.010 109 I CA -0.010 61.191 61.300 -0.166 0.000 1.308 109 I CB 0.959 38.890 38.000 -0.115 0.000 1.400 109 I HN 0.312 nan 8.210 nan 0.000 0.488 110 Q N 4.321 123.980 119.800 -0.234 0.000 2.397 110 Q HA 0.626 5.018 4.340 0.087 0.000 0.275 110 Q C -1.003 174.824 176.000 -0.288 0.000 1.090 110 Q CA -0.625 54.957 55.803 -0.369 0.000 0.809 110 Q CB 3.121 31.371 28.738 -0.812 0.000 1.362 110 Q HN 0.393 nan 8.270 nan 0.000 0.431 111 V N 1.191 120.961 119.914 -0.241 0.000 2.384 111 V HA 0.808 4.980 4.120 0.087 0.000 0.287 111 V C -0.683 175.365 176.094 -0.076 0.000 1.020 111 V CA -0.858 61.372 62.300 -0.116 0.000 0.850 111 V CB 1.450 33.239 31.823 -0.057 0.000 0.987 111 V HN 0.845 nan 8.190 nan 0.000 0.436 112 A N 5.057 127.886 122.820 0.014 0.000 2.274 112 A HA 0.759 5.131 4.320 0.087 0.000 0.309 112 A C -0.536 177.112 177.584 0.107 0.000 1.226 112 A CA -0.410 51.712 52.037 0.142 0.000 0.853 112 A CB 0.922 20.066 19.000 0.239 0.000 1.146 112 A HN 0.688 nan 8.150 nan 0.000 0.518 113 V N 4.361 124.337 119.914 0.103 0.000 2.350 113 V HA 0.255 4.426 4.120 0.087 0.000 0.285 113 V C -0.788 175.350 176.094 0.074 0.000 1.014 113 V CA -0.334 62.013 62.300 0.078 0.000 0.831 113 V CB 0.943 32.800 31.823 0.057 0.000 1.000 113 V HN 0.707 nan 8.190 nan 0.000 0.433 114 L N 5.629 126.901 121.223 0.081 0.000 2.259 114 L HA 0.619 5.011 4.340 0.087 0.000 0.288 114 L C 0.200 177.119 176.870 0.083 0.000 1.051 114 L CA 0.901 55.783 54.840 0.070 0.000 0.824 114 L CB 0.334 42.440 42.059 0.079 0.000 1.206 114 L HN 0.707 nan 8.230 nan 0.000 0.429 115 D N -0.190 120.252 120.400 0.069 0.000 3.650 115 D HA 0.115 4.807 4.640 0.087 0.000 0.341 115 D C 0.542 176.881 176.300 0.065 0.000 1.479 115 D CA 0.366 54.429 54.000 0.104 0.000 0.963 115 D CB 1.513 42.405 40.800 0.153 0.000 1.449 115 D HN 0.327 nan 8.370 nan 0.000 0.601 116 T N -0.952 113.653 114.554 0.085 0.000 3.194 116 T HA 0.477 4.878 4.350 0.087 0.000 0.251 116 T C 1.021 175.730 174.700 0.015 0.000 1.132 116 T CA 1.047 63.168 62.100 0.036 0.000 1.028 116 T CB -0.108 68.784 68.868 0.040 0.000 0.976 116 T HN 0.833 nan 8.240 nan 0.000 0.535 117 G N -0.074 108.736 108.800 0.017 0.000 2.466 117 G HA2 0.156 4.168 3.960 0.087 0.000 0.316 117 G HA3 0.156 4.168 3.960 0.087 0.000 0.316 117 G C -1.149 173.760 174.900 0.015 0.000 1.270 117 G CA -0.467 44.636 45.100 0.006 0.000 0.982 117 G HN 1.036 nan 8.290 nan 0.000 0.506 118 V N -0.202 119.730 119.914 0.030 0.000 2.888 118 V HA 0.637 4.809 4.120 0.087 0.000 0.309 118 V C -1.004 175.104 176.094 0.024 0.000 1.114 118 V CA -0.005 62.310 62.300 0.026 0.000 0.940 118 V CB 1.982 33.834 31.823 0.048 0.000 1.021 118 V HN 1.145 nan 8.190 nan 0.000 0.426 119 D N 4.355 124.726 120.400 -0.048 0.000 2.455 119 D HA 0.089 4.781 4.640 0.087 0.000 0.234 119 D C 0.951 177.160 176.300 -0.151 0.000 1.224 119 D CA 0.079 53.993 54.000 -0.143 0.000 0.999 119 D CB 0.125 40.869 40.800 -0.092 0.000 1.072 119 D HN 0.639 nan 8.370 nan 0.000 0.514 120 Y N 1.168 121.474 120.300 0.009 0.000 2.403 120 Y HA -0.078 4.523 4.550 0.086 0.000 0.291 120 Y C 1.141 177.061 175.900 0.033 0.000 1.143 120 Y CA 0.974 59.085 58.100 0.018 0.000 1.257 120 Y CB -0.307 38.158 38.460 0.009 0.000 0.984 120 Y HN 0.175 nan 8.280 nan 0.000 0.550 121 D N -1.197 119.021 120.400 -0.303 0.000 2.402 121 D HA 0.010 4.702 4.640 0.087 0.000 0.216 121 D C -0.247 176.019 176.300 -0.057 0.000 1.128 121 D CA -0.479 53.467 54.000 -0.089 0.000 0.833 121 D CB -1.356 39.372 40.800 -0.120 0.000 0.971 121 D HN 0.560 nan 8.370 nan 0.000 0.503 122 H N 1.752 120.732 119.070 -0.149 0.000 3.125 122 H HA 0.029 4.637 4.556 0.088 0.000 0.310 122 H C -1.182 174.112 175.328 -0.058 0.000 0.980 122 H CA -0.864 55.113 56.048 -0.119 0.000 1.422 122 H CB 1.207 30.886 29.762 -0.138 0.000 1.432 122 H HN -0.135 nan 8.280 nan 0.000 0.577 123 P HA -0.149 nan 4.420 nan 0.000 0.220 123 P C 0.617 178.035 177.300 0.196 0.000 1.148 123 P CA 1.152 64.317 63.100 0.107 0.000 0.803 123 P CB 0.376 32.098 31.700 0.038 0.000 0.782 124 D N -1.559 119.089 120.400 0.413 0.000 2.339 124 D HA 0.109 4.801 4.640 0.087 0.000 0.217 124 D C 1.543 177.861 176.300 0.030 0.000 1.050 124 D CA 0.360 54.481 54.000 0.202 0.000 0.856 124 D CB -0.100 40.849 40.800 0.249 0.000 0.922 124 D HN 0.137 nan 8.370 nan 0.000 0.518 125 L N -1.260 119.986 121.223 0.038 0.000 2.766 125 L HA 0.355 4.747 4.340 0.087 0.000 0.241 125 L C 2.207 179.096 176.870 0.031 0.000 1.080 125 L CA 0.332 55.160 54.840 -0.020 0.000 0.909 125 L CB -0.106 41.908 42.059 -0.075 0.000 1.277 125 L HN -0.117 nan 8.230 nan 0.000 0.510 126 A N 1.028 123.889 122.820 0.068 0.000 1.908 126 A HA -0.187 4.185 4.320 0.087 0.000 0.218 126 A C 2.398 180.023 177.584 0.068 0.000 1.181 126 A CA 2.025 54.112 52.037 0.083 0.000 0.627 126 A CB -0.561 18.493 19.000 0.091 0.000 0.818 126 A HN 0.355 nan 8.150 nan 0.000 0.445 127 A N -0.387 122.460 122.820 0.046 0.000 2.067 127 A HA -0.118 4.254 4.320 0.087 0.000 0.219 127 A C 1.655 179.255 177.584 0.027 0.000 1.158 127 A CA 1.540 53.597 52.037 0.033 0.000 0.661 127 A CB -0.436 18.574 19.000 0.018 0.000 0.801 127 A HN 0.528 nan 8.150 nan 0.000 0.452 128 N N -0.134 118.579 118.700 0.021 0.000 2.353 128 N HA 0.098 4.890 4.740 0.087 0.000 0.185 128 N C -0.146 175.396 175.510 0.052 0.000 1.098 128 N CA 0.229 53.288 53.050 0.015 0.000 0.872 128 N CB 0.226 38.703 38.487 -0.018 0.000 0.970 128 N HN 0.277 nan 8.380 nan 0.000 0.467 129 I N 1.242 121.860 120.570 0.081 0.000 2.322 129 I HA 0.143 4.365 4.170 0.087 0.000 0.292 129 I C 1.217 177.429 176.117 0.159 0.000 1.060 129 I CA -0.313 61.063 61.300 0.128 0.000 1.309 129 I CB 0.514 38.594 38.000 0.134 0.000 1.415 129 I HN -0.074 nan 8.210 nan 0.000 0.492 130 A N 6.248 129.209 122.820 0.234 0.000 2.095 130 A HA 0.071 4.442 4.320 0.087 0.000 0.212 130 A C 0.277 178.061 177.584 0.333 0.000 1.162 130 A CA 0.310 52.507 52.037 0.268 0.000 0.753 130 A CB 0.284 19.483 19.000 0.331 0.000 0.840 130 A HN 0.682 nan 8.150 nan 0.000 0.468 131 W N -1.636 119.732 121.300 0.114 0.000 3.405 131 W HA 0.495 5.206 4.660 0.085 0.000 0.329 131 W C -1.791 174.726 176.519 -0.004 0.000 1.142 131 W CA -1.532 55.781 57.345 -0.054 0.000 1.235 131 W CB 1.122 30.352 29.460 -0.383 0.000 1.341 131 W HN -0.011 nan 8.180 nan 0.000 0.481 132 c N 7.785 126.333 118.600 -0.086 0.000 2.321 132 c HA 0.814 5.436 4.570 0.087 0.000 0.323 132 c C -1.207 172.627 174.090 -0.427 0.000 1.191 132 c CA -0.468 55.741 56.329 -0.201 0.000 1.455 132 c CB -0.438 42.016 42.510 -0.094 0.000 2.083 132 c HN 0.484 nan 8.230 nan 0.000 0.442 133 V N 5.089 124.643 119.914 -0.601 0.000 3.040 133 V HA 0.882 5.054 4.120 0.087 0.000 0.312 133 V C -0.436 175.433 176.094 -0.375 0.000 1.115 133 V CA -0.010 61.906 62.300 -0.640 0.000 0.998 133 V CB 2.641 33.711 31.823 -1.255 0.000 1.042 133 V HN 0.854 nan 8.190 nan 0.000 0.433 134 S N 1.601 117.146 115.700 -0.257 0.000 2.526 134 S HA 0.605 5.127 4.470 0.087 0.000 0.293 134 S C 0.209 174.735 174.600 -0.123 0.000 1.092 134 S CA 0.209 58.315 58.200 -0.156 0.000 0.980 134 S CB 1.795 64.934 63.200 -0.102 0.000 1.048 134 S HN 1.195 nan 8.310 nan 0.000 0.483 135 T N 2.254 116.757 114.554 -0.085 0.000 3.182 135 T HA 0.381 4.783 4.350 0.087 0.000 0.277 135 T C 0.377 175.062 174.700 -0.024 0.000 1.013 135 T CA -0.334 61.739 62.100 -0.046 0.000 0.900 135 T CB -0.555 68.296 68.868 -0.029 0.000 1.098 135 T HN 0.494 nan 8.240 nan 0.000 0.543 136 L N 1.896 123.100 121.223 -0.032 0.000 2.490 136 L HA 0.336 4.728 4.340 0.087 0.000 0.274 136 L C 0.941 177.801 176.870 -0.017 0.000 1.201 136 L CA -0.254 54.572 54.840 -0.024 0.000 0.869 136 L CB 0.052 42.093 42.059 -0.029 0.000 1.123 136 L HN 0.394 nan 8.230 nan 0.000 0.484 137 R N 1.964 122.456 120.500 -0.013 0.000 3.641 137 R HA -0.188 4.204 4.340 0.087 0.000 0.286 137 R C 0.918 177.219 176.300 0.000 0.000 1.153 137 R CA 0.448 56.542 56.100 -0.009 0.000 0.775 137 R CB -2.181 28.111 30.300 -0.013 0.000 1.215 137 R HN 1.135 nan 8.270 nan 0.000 0.474 138 G N 0.459 109.265 108.800 0.010 0.000 2.283 138 G HA2 -0.356 3.656 3.960 0.087 0.000 0.280 138 G HA3 -0.356 3.656 3.960 0.087 0.000 0.280 138 G C -0.171 174.738 174.900 0.015 0.000 1.029 138 G CA 1.002 46.115 45.100 0.022 0.000 0.840 138 G HN 0.390 nan 8.290 nan 0.000 0.505 139 K N -0.193 120.209 120.400 0.004 0.000 2.507 139 K HA 0.496 4.867 4.320 0.087 0.000 0.252 139 K C -0.184 176.410 176.600 -0.010 0.000 0.943 139 K CA -0.949 55.338 56.287 -0.000 0.000 0.808 139 K CB 2.859 35.355 32.500 -0.007 0.000 1.142 139 K HN 0.018 nan 8.250 nan 0.000 0.426 140 V N 2.252 122.164 119.914 -0.002 0.000 2.455 140 V HA 0.178 4.350 4.120 0.087 0.000 0.273 140 V C 0.132 176.214 176.094 -0.020 0.000 1.045 140 V CA -0.050 62.241 62.300 -0.014 0.000 0.976 140 V CB 0.982 32.817 31.823 0.020 0.000 0.993 140 V HN 0.776 nan 8.190 nan 0.000 0.475 141 S N 2.987 118.654 115.700 -0.055 0.000 2.548 141 S HA 0.531 5.053 4.470 0.087 0.000 0.276 141 S C 0.411 174.955 174.600 -0.094 0.000 1.129 141 S CA 0.044 58.212 58.200 -0.053 0.000 0.931 141 S CB 2.065 65.236 63.200 -0.048 0.000 1.068 141 S HN 0.911 nan 8.310 nan 0.000 0.480 142 T N 0.633 115.147 114.554 -0.066 0.000 3.174 142 T HA 0.373 4.775 4.350 0.087 0.000 0.269 142 T C 0.072 174.717 174.700 -0.091 0.000 1.017 142 T CA -0.400 61.646 62.100 -0.091 0.000 0.899 142 T CB -0.343 68.519 68.868 -0.010 0.000 1.077 142 T HN 0.541 nan 8.240 nan 0.000 0.552 143 K N 1.324 121.679 120.400 -0.075 0.000 2.451 143 K HA 0.250 4.621 4.320 0.087 0.000 0.280 143 K C 0.950 177.486 176.600 -0.106 0.000 1.020 143 K CA -0.281 55.962 56.287 -0.075 0.000 1.008 143 K CB 0.880 33.351 32.500 -0.048 0.000 0.917 143 K HN 0.151 nan 8.250 nan 0.000 0.478 144 L N 2.280 123.416 121.223 -0.145 0.000 2.042 144 L HA -0.227 4.165 4.340 0.087 0.000 0.210 144 L C 2.454 179.302 176.870 -0.036 0.000 1.076 144 L CA 1.362 56.069 54.840 -0.222 0.000 0.749 144 L CB -0.364 41.471 42.059 -0.373 0.000 0.893 144 L HN 0.597 nan 8.230 nan 0.000 0.432 145 R N 0.156 120.656 120.500 -0.000 0.000 2.189 145 R HA -0.134 4.258 4.340 0.087 0.000 0.223 145 R C 1.586 177.892 176.300 0.009 0.000 1.092 145 R CA 1.260 57.381 56.100 0.033 0.000 0.989 145 R CB -0.261 30.051 30.300 0.020 0.000 0.876 145 R HN 0.298 nan 8.270 nan 0.000 0.457 146 D N -1.029 119.360 120.400 -0.020 0.000 2.213 146 D HA -0.078 4.614 4.640 0.087 0.000 0.205 146 D C 1.686 177.963 176.300 -0.038 0.000 0.961 146 D CA 1.329 55.311 54.000 -0.031 0.000 0.853 146 D CB -0.111 40.662 40.800 -0.046 0.000 0.967 146 D HN 0.482 nan 8.370 nan 0.000 0.496 147 c N 0.384 118.955 118.600 -0.048 0.000 2.563 147 c HA 0.652 5.274 4.570 0.087 0.000 0.268 147 c C 1.385 175.487 174.090 0.021 0.000 1.365 147 c CA -0.560 55.736 56.329 -0.055 0.000 1.754 147 c CB -0.886 41.553 42.510 -0.119 0.000 1.932 147 c HN 0.109 nan 8.230 nan 0.000 0.536 148 A N 1.755 124.628 122.820 0.089 0.000 2.466 148 A HA 0.359 4.731 4.320 0.087 0.000 0.238 148 A C -0.032 177.576 177.584 0.040 0.000 1.074 148 A CA 0.250 52.373 52.037 0.143 0.000 0.774 148 A CB -0.002 19.111 19.000 0.188 0.000 1.015 148 A HN 0.573 nan 8.150 nan 0.000 0.498 149 D N 0.618 121.024 120.400 0.008 0.000 2.339 149 D HA 0.164 4.856 4.640 0.087 0.000 0.256 149 D C 0.398 176.665 176.300 -0.055 0.000 1.214 149 D CA 0.144 54.126 54.000 -0.031 0.000 0.877 149 D CB 0.723 41.486 40.800 -0.062 0.000 1.111 149 D HN 0.379 nan 8.370 nan 0.000 0.478 150 Q N 2.836 122.610 119.800 -0.043 0.000 2.220 150 Q HA 0.068 4.460 4.340 0.087 0.000 0.205 150 Q C 0.557 176.524 176.000 -0.055 0.000 0.865 150 Q CA -0.021 55.754 55.803 -0.047 0.000 0.960 150 Q CB 0.595 29.316 28.738 -0.028 0.000 1.097 150 Q HN 0.568 nan 8.270 nan 0.000 0.493 151 N N -0.621 118.039 118.700 -0.066 0.000 2.677 151 N HA 0.001 4.793 4.740 0.087 0.000 0.242 151 N C 1.043 176.480 175.510 -0.121 0.000 1.044 151 N CA 1.402 54.421 53.050 -0.052 0.000 0.934 151 N CB 1.254 39.735 38.487 -0.010 0.000 1.595 151 N HN 0.211 nan 8.380 nan 0.000 0.459 152 G N 0.510 109.193 108.800 -0.196 0.000 2.428 152 G HA2 -0.217 3.795 3.960 0.087 0.000 0.199 152 G HA3 -0.217 3.795 3.960 0.087 0.000 0.199 152 G C 0.893 175.763 174.900 -0.051 0.000 1.005 152 G CA 0.420 45.213 45.100 -0.511 0.000 0.671 152 G HN 0.509 nan 8.290 nan 0.000 0.485 153 H N 1.174 120.255 119.070 0.018 0.000 2.265 153 H HA -0.128 4.481 4.556 0.088 0.000 0.295 153 H C 2.767 178.152 175.328 0.096 0.000 1.084 153 H CA 2.898 59.000 56.048 0.089 0.000 1.261 153 H CB -0.542 29.247 29.762 0.045 0.000 1.360 153 H HN 0.440 nan 8.280 nan 0.000 0.487 154 G N -0.760 108.136 108.800 0.160 0.000 2.418 154 G HA2 -0.241 3.771 3.960 0.087 0.000 0.217 154 G HA3 -0.241 3.771 3.960 0.087 0.000 0.217 154 G C 1.792 176.707 174.900 0.024 0.000 1.158 154 G CA 1.248 46.398 45.100 0.083 0.000 0.771 154 G HN 0.413 nan 8.290 nan 0.000 0.545 155 T N -0.282 114.272 114.554 0.001 0.000 2.788 155 T HA -0.131 4.271 4.350 0.087 0.000 0.268 155 T C 2.007 176.698 174.700 -0.014 0.000 1.044 155 T CA 1.275 63.352 62.100 -0.038 0.000 1.139 155 T CB -0.347 68.467 68.868 -0.091 0.000 0.867 155 T HN 0.407 nan 8.240 nan 0.000 0.454 156 H N 0.585 119.648 119.070 -0.012 0.000 2.326 156 H HA -0.003 4.603 4.556 0.084 0.000 0.301 156 H C 2.305 177.590 175.328 -0.071 0.000 1.081 156 H CA 1.360 57.416 56.048 0.013 0.000 1.334 156 H CB -0.324 29.491 29.762 0.089 0.000 1.385 156 H HN 0.151 nan 8.280 nan 0.000 0.504 157 V N 1.472 121.401 119.914 0.024 0.000 2.287 157 V HA -0.274 3.898 4.120 0.087 0.000 0.248 157 V C 2.891 178.939 176.094 -0.077 0.000 1.053 157 V CA 1.926 64.201 62.300 -0.041 0.000 1.027 157 V CB -0.570 31.219 31.823 -0.058 0.000 0.646 157 V HN 0.347 nan 8.190 nan 0.000 0.447 158 I N 0.584 121.117 120.570 -0.063 0.000 2.226 158 I HA -0.177 4.045 4.170 0.087 0.000 0.245 158 I C 2.544 178.591 176.117 -0.116 0.000 1.100 158 I CA 1.683 62.941 61.300 -0.069 0.000 1.374 158 I CB -0.847 37.127 38.000 -0.043 0.000 1.057 158 I HN 0.422 nan 8.210 nan 0.000 0.413 159 G N -0.170 108.532 108.800 -0.163 0.000 2.432 159 G HA2 -0.199 3.813 3.960 0.087 0.000 0.219 159 G HA3 -0.199 3.813 3.960 0.087 0.000 0.219 159 G C 1.640 176.420 174.900 -0.200 0.000 1.135 159 G CA 1.232 46.215 45.100 -0.195 0.000 0.767 159 G HN 0.277 nan 8.290 nan 0.000 0.550 160 T N 1.158 115.568 114.554 -0.241 0.000 2.821 160 T HA 0.008 4.410 4.350 0.087 0.000 0.267 160 T C 2.355 176.905 174.700 -0.250 0.000 1.046 160 T CA 0.765 62.682 62.100 -0.305 0.000 1.139 160 T CB -0.083 68.550 68.868 -0.391 0.000 0.871 160 T HN 0.284 nan 8.240 nan 0.000 0.454 161 I N 0.488 120.957 120.570 -0.169 0.000 2.333 161 I HA 0.044 4.266 4.170 0.087 0.000 0.246 161 I C 2.097 178.159 176.117 -0.093 0.000 1.106 161 I CA 1.054 62.289 61.300 -0.109 0.000 1.411 161 I CB -0.069 37.888 38.000 -0.071 0.000 1.082 161 I HN 0.158 nan 8.210 nan 0.000 0.420 162 A N 0.237 122.994 122.820 -0.105 0.000 2.622 162 A HA 0.633 5.005 4.320 0.087 0.000 0.283 162 A C 0.680 178.195 177.584 -0.115 0.000 0.998 162 A CA -0.157 51.817 52.037 -0.104 0.000 0.985 162 A CB -0.187 18.765 19.000 -0.079 0.000 1.236 162 A HN 0.150 nan 8.150 nan 0.000 0.559 163 A N 0.550 123.298 122.820 -0.121 0.000 2.565 163 A HA 0.440 4.812 4.320 0.087 0.000 0.237 163 A C 0.395 177.911 177.584 -0.114 0.000 1.053 163 A CA 0.215 52.189 52.037 -0.106 0.000 0.755 163 A CB -0.290 18.661 19.000 -0.082 0.000 0.980 163 A HN 0.591 nan 8.150 nan 0.000 0.506 164 L N 1.808 122.980 121.223 -0.085 0.000 2.483 164 L HA 0.033 4.424 4.340 0.087 0.000 0.276 164 L C 0.908 177.704 176.870 -0.124 0.000 1.213 164 L CA -0.183 54.594 54.840 -0.104 0.000 0.843 164 L CB 0.185 42.213 42.059 -0.052 0.000 1.107 164 L HN 0.801 nan 8.230 nan 0.000 0.487 165 N N 2.678 121.264 118.700 -0.189 0.000 2.469 165 N HA 0.187 4.979 4.740 0.087 0.000 0.239 165 N C -0.885 174.572 175.510 -0.089 0.000 1.053 165 N CA -0.277 52.663 53.050 -0.183 0.000 0.937 165 N CB -0.039 38.245 38.487 -0.338 0.000 1.163 165 N HN 0.739 nan 8.380 nan 0.000 0.509 166 N N 1.270 119.945 118.700 -0.041 0.000 3.662 166 N HA 0.264 5.056 4.740 0.087 0.000 0.343 166 N C -0.650 174.861 175.510 0.002 0.000 1.583 166 N CA -0.406 52.635 53.050 -0.015 0.000 0.710 166 N CB 0.223 38.705 38.487 -0.008 0.000 2.746 166 N HN -0.010 nan 8.380 nan 0.000 0.577 167 D N -0.312 120.093 120.400 0.009 0.000 2.340 167 D HA 0.287 4.979 4.640 0.087 0.000 0.217 167 D C 0.105 176.410 176.300 0.009 0.000 1.081 167 D CA 0.229 54.235 54.000 0.010 0.000 0.842 167 D CB 0.261 41.068 40.800 0.011 0.000 0.934 167 D HN 0.563 nan 8.370 nan 0.000 0.511 168 I N -4.861 115.718 120.570 0.015 0.000 2.934 168 I HA 0.693 4.915 4.170 0.087 0.000 0.306 168 I C 0.956 177.070 176.117 -0.005 0.000 1.110 168 I CA -0.809 60.501 61.300 0.016 0.000 1.019 168 I CB 2.272 40.316 38.000 0.073 0.000 1.227 168 I HN 0.019 nan 8.210 nan 0.000 0.434 169 G N 2.634 111.360 108.800 -0.124 0.000 2.565 169 G HA2 -0.166 3.846 3.960 0.087 0.000 0.295 169 G HA3 -0.166 3.846 3.960 0.087 0.000 0.295 169 G C 0.076 174.826 174.900 -0.250 0.000 1.165 169 G CA 1.120 46.008 45.100 -0.354 0.000 0.977 169 G HN 1.803 nan 8.290 nan 0.000 0.546 170 V N -3.067 116.818 119.914 -0.048 0.000 3.271 170 V HA 0.959 5.131 4.120 0.087 0.000 0.305 170 V C 0.147 176.242 176.094 0.001 0.000 1.303 170 V CA 0.046 62.335 62.300 -0.019 0.000 1.038 170 V CB 1.194 33.023 31.823 0.010 0.000 1.197 170 V HN 2.260 nan 8.190 nan 0.000 0.478 171 V N -0.545 119.370 119.914 0.001 0.000 2.969 171 V HA 0.843 5.015 4.120 0.087 0.000 0.304 171 V C 0.212 176.298 176.094 -0.014 0.000 1.192 171 V CA 0.528 62.815 62.300 -0.022 0.000 0.962 171 V CB 1.604 33.435 31.823 0.013 0.000 1.045 171 V HN 1.568 nan 8.190 nan 0.000 0.428 172 G N 3.086 111.839 108.800 -0.078 0.000 2.547 172 G HA2 0.460 4.472 3.960 0.087 0.000 0.291 172 G HA3 0.460 4.472 3.960 0.087 0.000 0.291 172 G C 0.900 175.840 174.900 0.066 0.000 1.211 172 G CA 0.217 45.281 45.100 -0.060 0.000 0.950 172 G HN 0.889 nan 8.290 nan 0.000 0.504 173 V N 0.600 120.555 119.914 0.068 0.000 2.343 173 V HA 0.003 4.175 4.120 0.087 0.000 0.247 173 V C 1.950 178.220 176.094 0.293 0.000 1.051 173 V CA 2.255 64.686 62.300 0.217 0.000 1.036 173 V CB -0.470 31.414 31.823 0.102 0.000 0.654 173 V HN 0.824 nan 8.190 nan 0.000 0.451 174 A N 0.317 123.180 122.820 0.071 0.000 2.938 174 A HA 0.548 4.920 4.320 0.087 0.000 0.344 174 A C -1.633 175.854 177.584 -0.162 0.000 1.142 174 A CA -1.007 51.026 52.037 -0.007 0.000 0.841 174 A CB 0.431 19.440 19.000 0.015 0.000 1.083 174 A HN 0.317 nan 8.150 nan 0.000 0.479 175 P HA -0.005 nan 4.420 nan 0.000 0.242 175 P C 1.073 178.210 177.300 -0.271 0.000 1.197 175 P CA 1.370 64.249 63.100 -0.367 0.000 0.765 175 P CB 0.270 31.592 31.700 -0.630 0.000 0.936 176 G N -0.601 108.060 108.800 -0.232 0.000 3.192 176 G HA2 0.115 4.127 3.960 0.087 0.000 0.239 176 G HA3 0.115 4.127 3.960 0.087 0.000 0.239 176 G C 0.080 174.922 174.900 -0.098 0.000 1.084 176 G CA 0.061 45.072 45.100 -0.148 0.000 0.784 176 G HN 0.204 nan 8.290 nan 0.000 0.540 177 V N 1.015 120.872 119.914 -0.094 0.000 2.614 177 V HA 0.232 4.403 4.120 0.087 0.000 0.291 177 V C 0.100 176.154 176.094 -0.068 0.000 1.049 177 V CA -0.505 61.750 62.300 -0.074 0.000 1.038 177 V CB 1.312 33.097 31.823 -0.065 0.000 0.980 177 V HN 0.404 nan 8.190 nan 0.000 0.481 178 Q N 5.335 125.091 119.800 -0.074 0.000 2.332 178 Q HA 0.335 4.727 4.340 0.087 0.000 0.263 178 Q C -0.703 175.242 176.000 -0.092 0.000 0.979 178 Q CA 0.008 55.773 55.803 -0.062 0.000 0.885 178 Q CB 1.037 29.728 28.738 -0.079 0.000 1.218 178 Q HN 0.515 nan 8.270 nan 0.000 0.405 179 I N 2.927 123.493 120.570 -0.007 0.000 2.474 179 I HA 0.238 4.460 4.170 0.087 0.000 0.294 179 I C -0.877 175.382 176.117 0.236 0.000 1.005 179 I CA -0.821 60.498 61.300 0.032 0.000 1.113 179 I CB 1.151 39.180 38.000 0.048 0.000 1.289 179 I HN 0.528 nan 8.210 nan 0.000 0.436 180 Y N 3.267 123.645 120.300 0.129 0.000 2.385 180 Y HA 0.256 4.859 4.550 0.088 0.000 0.341 180 Y C 0.843 176.785 175.900 0.071 0.000 0.965 180 Y CA -1.192 57.024 58.100 0.195 0.000 1.180 180 Y CB 1.456 40.121 38.460 0.342 0.000 1.139 180 Y HN 0.422 nan 8.280 nan 0.000 0.502 181 S N 3.475 119.267 115.700 0.152 0.000 2.430 181 S HA 0.546 5.068 4.470 0.087 0.000 0.289 181 S C -0.747 173.794 174.600 -0.097 0.000 1.143 181 S CA -0.491 57.730 58.200 0.034 0.000 1.067 181 S CB -0.102 63.113 63.200 0.025 0.000 0.964 181 S HN 0.357 nan 8.310 nan 0.000 0.485 182 V N 7.453 127.324 119.914 -0.072 0.000 2.304 182 V HA 0.406 4.578 4.120 0.087 0.000 0.278 182 V C 0.442 176.487 176.094 -0.082 0.000 1.018 182 V CA -0.781 61.430 62.300 -0.150 0.000 0.814 182 V CB 0.796 32.563 31.823 -0.094 0.000 1.021 182 V HN 0.836 nan 8.190 nan 0.000 0.440 183 R N 3.719 124.156 120.500 -0.106 0.000 2.291 183 R HA 0.295 4.687 4.340 0.087 0.000 0.333 183 R C 0.691 176.964 176.300 -0.045 0.000 1.082 183 R CA 0.057 56.123 56.100 -0.057 0.000 0.948 183 R CB 0.904 31.167 30.300 -0.061 0.000 1.009 183 R HN 0.702 nan 8.270 nan 0.000 0.460 184 V N 2.919 122.824 119.914 -0.015 0.000 3.605 184 V HA 0.318 4.490 4.120 0.087 0.000 0.284 184 V C 0.041 176.133 176.094 -0.003 0.000 1.386 184 V CA -0.106 62.192 62.300 -0.003 0.000 1.053 184 V CB 0.030 31.867 31.823 0.023 0.000 0.857 184 V HN 0.440 nan 8.190 nan 0.000 0.436 185 L N 2.147 123.365 121.223 -0.008 0.000 2.362 185 L HA 0.636 5.028 4.340 0.087 0.000 0.271 185 L C -0.228 176.626 176.870 -0.028 0.000 1.002 185 L CA -0.834 53.993 54.840 -0.022 0.000 0.818 185 L CB 1.895 43.938 42.059 -0.027 0.000 1.298 185 L HN 0.288 nan 8.230 nan 0.000 0.420 186 D N 1.623 122.001 120.400 -0.036 0.000 2.440 186 D HA 0.178 4.870 4.640 0.087 0.000 0.269 186 D C 1.061 177.341 176.300 -0.033 0.000 1.249 186 D CA -0.123 53.857 54.000 -0.033 0.000 1.055 186 D CB 0.687 41.466 40.800 -0.035 0.000 1.104 186 D HN 0.514 nan 8.370 nan 0.000 0.561 187 A N -0.966 121.837 122.820 -0.029 0.000 2.125 187 A HA -0.143 4.229 4.320 0.087 0.000 0.219 187 A C 1.850 179.417 177.584 -0.028 0.000 1.156 187 A CA 0.985 53.006 52.037 -0.027 0.000 0.671 187 A CB -0.474 18.512 19.000 -0.023 0.000 0.794 187 A HN 0.352 nan 8.150 nan 0.000 0.459 188 R N -1.535 118.945 120.500 -0.034 0.000 2.334 188 R HA 0.185 4.577 4.340 0.087 0.000 0.216 188 R C 1.238 177.504 176.300 -0.057 0.000 0.905 188 R CA 0.656 56.733 56.100 -0.037 0.000 1.064 188 R CB -0.494 29.785 30.300 -0.034 0.000 1.046 188 R HN 0.815 nan 8.270 nan 0.000 0.508 189 G N 0.856 109.614 108.800 -0.070 0.000 2.143 189 G HA2 -0.250 3.762 3.960 0.087 0.000 0.249 189 G HA3 -0.250 3.762 3.960 0.087 0.000 0.249 189 G C -0.061 174.780 174.900 -0.098 0.000 0.981 189 G CA 0.384 45.413 45.100 -0.117 0.000 0.665 189 G HN 0.289 nan 8.290 nan 0.000 0.528 190 S N -0.499 115.160 115.700 -0.069 0.000 2.608 190 S HA 0.852 5.374 4.470 0.087 0.000 0.291 190 S C 0.446 175.010 174.600 -0.061 0.000 1.146 190 S CA 0.056 58.219 58.200 -0.063 0.000 1.043 190 S CB 2.071 65.234 63.200 -0.061 0.000 1.037 190 S HN 1.534 nan 8.310 nan 0.000 0.520 191 G N 0.687 109.444 108.800 -0.071 0.000 2.704 191 G HA2 0.553 4.565 3.960 0.087 0.000 0.293 191 G HA3 0.553 4.565 3.960 0.087 0.000 0.293 191 G C -0.781 174.020 174.900 -0.164 0.000 1.421 191 G CA -0.708 44.346 45.100 -0.077 0.000 0.870 191 G HN 0.766 nan 8.290 nan 0.000 0.492 192 S N -0.292 115.315 115.700 -0.155 0.000 2.601 192 S HA 0.360 4.882 4.470 0.087 0.000 0.271 192 S C 0.786 175.302 174.600 -0.140 0.000 1.305 192 S CA -0.454 57.593 58.200 -0.256 0.000 1.022 192 S CB 0.774 63.892 63.200 -0.137 0.000 0.940 192 S HN 0.479 nan 8.310 nan 0.000 0.525 193 Y N 1.673 122.008 120.300 0.057 0.000 2.293 193 Y HA -0.045 4.557 4.550 0.086 0.000 0.291 193 Y C 3.028 178.993 175.900 0.107 0.000 1.137 193 Y CA 0.901 59.049 58.100 0.079 0.000 1.202 193 Y CB -1.363 37.148 38.460 0.085 0.000 0.990 193 Y HN 0.860 nan 8.280 nan 0.000 0.537 194 S N -0.482 115.353 115.700 0.225 0.000 2.383 194 S HA -0.162 4.360 4.470 0.087 0.000 0.227 194 S C 1.480 176.175 174.600 0.158 0.000 1.026 194 S CA 1.408 59.752 58.200 0.239 0.000 0.981 194 S CB -0.408 62.901 63.200 0.181 0.000 0.818 194 S HN 0.331 nan 8.310 nan 0.000 0.472 195 D N 1.730 122.186 120.400 0.093 0.000 2.183 195 D HA 0.111 4.803 4.640 0.087 0.000 0.203 195 D C 1.850 178.187 176.300 0.062 0.000 0.969 195 D CA 0.782 54.817 54.000 0.057 0.000 0.842 195 D CB -0.323 40.489 40.800 0.020 0.000 0.957 195 D HN 0.465 nan 8.370 nan 0.000 0.484 196 I N 0.984 121.609 120.570 0.091 0.000 2.286 196 I HA -0.185 4.037 4.170 0.087 0.000 0.245 196 I C 2.452 178.613 176.117 0.073 0.000 1.104 196 I CA 0.794 62.152 61.300 0.097 0.000 1.397 196 I CB -0.185 37.907 38.000 0.153 0.000 1.072 196 I HN -0.092 nan 8.210 nan 0.000 0.417 197 A N 1.221 124.081 122.820 0.067 0.000 1.908 197 A HA -0.181 4.191 4.320 0.087 0.000 0.218 197 A C 2.210 179.757 177.584 -0.061 0.000 1.181 197 A CA 1.469 53.475 52.037 -0.051 0.000 0.627 197 A CB -0.603 18.294 19.000 -0.172 0.000 0.818 197 A HN 0.305 nan 8.150 nan 0.000 0.445 198 I N 0.051 120.629 120.570 0.013 0.000 2.394 198 I HA -0.155 4.067 4.170 0.087 0.000 0.251 198 I C 2.582 178.715 176.117 0.026 0.000 1.136 198 I CA 1.289 62.606 61.300 0.030 0.000 1.425 198 I CB -1.927 36.110 38.000 0.062 0.000 1.079 198 I HN 0.345 nan 8.210 nan 0.000 0.425 199 G N 0.877 109.692 108.800 0.025 0.000 2.408 199 G HA2 -0.157 3.855 3.960 0.087 0.000 0.217 199 G HA3 -0.157 3.855 3.960 0.087 0.000 0.217 199 G C 1.830 176.761 174.900 0.051 0.000 1.150 199 G CA 0.321 45.434 45.100 0.022 0.000 0.776 199 G HN 0.336 nan 8.290 nan 0.000 0.542 200 I N 0.516 121.114 120.570 0.046 0.000 2.179 200 I HA -0.163 4.059 4.170 0.087 0.000 0.242 200 I C 2.630 178.783 176.117 0.060 0.000 1.088 200 I CA 1.609 62.944 61.300 0.057 0.000 1.357 200 I CB -0.223 37.797 38.000 0.035 0.000 1.051 200 I HN 0.289 nan 8.210 nan 0.000 0.409 201 E N 0.618 120.835 120.200 0.029 0.000 2.085 201 E HA -0.280 4.122 4.350 0.087 0.000 0.194 201 E C 2.214 178.873 176.600 0.098 0.000 0.994 201 E CA 1.263 57.688 56.400 0.042 0.000 0.801 201 E CB 0.078 29.790 29.700 0.019 0.000 0.743 201 E HN 0.398 nan 8.360 nan 0.000 0.453 202 Q N -0.252 119.624 119.800 0.126 0.000 2.170 202 Q HA -0.109 4.283 4.340 0.087 0.000 0.203 202 Q C 2.090 178.298 176.000 0.347 0.000 0.976 202 Q CA 1.261 57.207 55.803 0.237 0.000 0.858 202 Q CB -0.253 28.587 28.738 0.170 0.000 0.907 202 Q HN 0.408 nan 8.270 nan 0.000 0.433 203 A N 0.566 123.547 122.820 0.267 0.000 1.969 203 A HA -0.113 4.259 4.320 0.087 0.000 0.218 203 A C 2.108 179.839 177.584 0.245 0.000 1.169 203 A CA 0.874 53.105 52.037 0.324 0.000 0.635 203 A CB -0.458 18.683 19.000 0.235 0.000 0.810 203 A HN 0.302 nan 8.150 nan 0.000 0.445 204 I N -0.657 120.007 120.570 0.158 0.000 2.277 204 I HA -0.175 4.047 4.170 0.087 0.000 0.243 204 I C 2.262 178.428 176.117 0.081 0.000 1.094 204 I CA 0.905 62.267 61.300 0.103 0.000 1.393 204 I CB -0.308 37.733 38.000 0.067 0.000 1.078 204 I HN 0.238 nan 8.210 nan 0.000 0.417 205 L N 0.503 121.776 121.223 0.082 0.000 2.156 205 L HA 0.078 4.470 4.340 0.087 0.000 0.208 205 L C 1.327 178.165 176.870 -0.053 0.000 1.095 205 L CA 0.648 55.507 54.840 0.032 0.000 0.770 205 L CB -1.101 40.991 42.059 0.055 0.000 0.914 205 L HN 0.499 nan 8.230 nan 0.000 0.439 206 G N -0.354 108.402 108.800 -0.073 0.000 2.877 206 G HA2 -0.232 3.780 3.960 0.087 0.000 0.279 206 G HA3 -0.232 3.780 3.960 0.087 0.000 0.279 206 G C -2.049 172.227 174.900 -1.041 0.000 1.431 206 G CA -0.324 44.478 45.100 -0.497 0.000 0.883 206 G HN 0.039 nan 8.290 nan 0.000 0.547 207 P HA -0.059 nan 4.420 nan 0.000 0.216 207 P C 1.392 178.332 177.300 -0.600 0.000 1.150 207 P CA 2.061 64.247 63.100 -1.523 0.000 0.843 207 P CB -0.118 30.798 31.700 -1.306 0.000 0.787 208 D N -2.073 118.083 120.400 -0.407 0.000 2.355 208 D HA 0.050 4.742 4.640 0.087 0.000 0.218 208 D C 1.463 177.683 176.300 -0.133 0.000 1.004 208 D CA 0.835 54.709 54.000 -0.211 0.000 0.880 208 D CB -1.066 39.640 40.800 -0.156 0.000 0.911 208 D HN 0.235 nan 8.370 nan 0.000 0.528 209 G N -0.892 107.830 108.800 -0.131 0.000 2.179 209 G HA2 -0.235 3.777 3.960 0.087 0.000 0.260 209 G HA3 -0.235 3.777 3.960 0.087 0.000 0.260 209 G C 0.053 174.936 174.900 -0.029 0.000 0.977 209 G CA 0.406 45.478 45.100 -0.046 0.000 0.641 209 G HN 0.448 nan 8.290 nan 0.000 0.533 210 V N 0.193 120.080 119.914 -0.045 0.000 2.540 210 V HA 0.750 4.922 4.120 0.087 0.000 0.302 210 V C 1.255 177.335 176.094 -0.023 0.000 1.035 210 V CA 0.077 62.362 62.300 -0.026 0.000 0.873 210 V CB 1.316 33.122 31.823 -0.029 0.000 0.992 210 V HN 0.681 nan 8.190 nan 0.000 0.428 211 A N 2.984 125.800 122.820 -0.007 0.000 1.855 211 A HA -0.042 4.330 4.320 0.087 0.000 0.215 211 A C 1.035 178.617 177.584 -0.004 0.000 1.191 211 A CA 1.781 53.817 52.037 -0.001 0.000 0.613 211 A CB -0.141 18.863 19.000 0.007 0.000 0.829 211 A HN 0.800 nan 8.150 nan 0.000 0.442 212 D N -1.535 118.862 120.400 -0.005 0.000 2.412 212 D HA 0.256 4.947 4.640 0.087 0.000 0.276 212 D C 0.640 176.935 176.300 -0.007 0.000 1.196 212 D CA -0.337 53.660 54.000 -0.004 0.000 0.905 212 D CB 0.591 41.391 40.800 -0.000 0.000 1.081 212 D HN 0.255 nan 8.370 nan 0.000 0.502 213 K N 1.356 121.748 120.400 -0.012 0.000 2.097 213 K HA -0.140 4.232 4.320 0.087 0.000 0.206 213 K C 0.941 177.535 176.600 -0.010 0.000 1.049 213 K CA 1.549 57.827 56.287 -0.015 0.000 0.933 213 K CB 0.302 32.788 32.500 -0.024 0.000 0.717 213 K HN 0.353 nan 8.250 nan 0.000 0.442 214 D N -1.285 119.111 120.400 -0.006 0.000 2.339 214 D HA 0.018 4.710 4.640 0.087 0.000 0.217 214 D C 0.927 177.227 176.300 -0.000 0.000 1.050 214 D CA 0.758 54.757 54.000 -0.003 0.000 0.856 214 D CB 0.028 40.828 40.800 0.000 0.000 0.922 214 D HN 0.327 nan 8.370 nan 0.000 0.518 215 G N 2.168 110.968 108.800 -0.000 0.000 2.225 215 G HA2 -0.313 3.699 3.960 0.087 0.000 0.267 215 G HA3 -0.313 3.699 3.960 0.087 0.000 0.267 215 G C 0.464 175.366 174.900 0.003 0.000 1.024 215 G CA 0.627 45.728 45.100 0.001 0.000 0.784 215 G HN 0.566 nan 8.290 nan 0.000 0.507 216 D N -0.818 119.585 120.400 0.005 0.000 2.339 216 D HA 0.341 5.033 4.640 0.087 0.000 0.217 216 D C 1.822 178.126 176.300 0.007 0.000 1.050 216 D CA 0.584 54.588 54.000 0.007 0.000 0.856 216 D CB -0.532 40.275 40.800 0.011 0.000 0.922 216 D HN 1.504 nan 8.370 nan 0.000 0.518 217 G N 0.328 109.131 108.800 0.005 0.000 2.179 217 G HA2 -0.265 3.747 3.960 0.087 0.000 0.260 217 G HA3 -0.265 3.747 3.960 0.087 0.000 0.260 217 G C 0.122 175.025 174.900 0.005 0.000 0.977 217 G CA 0.334 45.436 45.100 0.004 0.000 0.641 217 G HN 0.447 nan 8.290 nan 0.000 0.533 218 I N 0.444 121.019 120.570 0.009 0.000 2.412 218 I HA 0.560 4.782 4.170 0.087 0.000 0.296 218 I C 1.237 177.360 176.117 0.011 0.000 0.987 218 I CA -0.994 60.314 61.300 0.013 0.000 1.180 218 I CB 1.447 39.464 38.000 0.027 0.000 1.340 218 I HN 0.003 nan 8.210 nan 0.000 0.455 219 I N 3.138 123.712 120.570 0.007 0.000 4.083 219 I HA 0.291 4.513 4.170 0.087 0.000 0.240 219 I C 1.104 177.223 176.117 0.004 0.000 1.088 219 I CA -0.132 61.171 61.300 0.005 0.000 1.651 219 I CB -0.049 37.955 38.000 0.005 0.000 1.573 219 I HN 0.568 nan 8.210 nan 0.000 0.451 220 A N 1.111 123.932 122.820 0.002 0.000 2.520 220 A HA 0.382 4.754 4.320 0.087 0.000 0.245 220 A C 1.114 178.702 177.584 0.006 0.000 1.072 220 A CA 0.838 52.873 52.037 -0.003 0.000 0.761 220 A CB -0.620 18.375 19.000 -0.008 0.000 1.004 220 A HN 0.987 nan 8.150 nan 0.000 0.499 221 G N 1.478 110.271 108.800 -0.011 0.000 2.157 221 G HA2 -0.191 3.821 3.960 0.087 0.000 0.248 221 G HA3 -0.191 3.821 3.960 0.087 0.000 0.248 221 G C -0.096 174.835 174.900 0.051 0.000 0.979 221 G CA 0.446 45.558 45.100 0.020 0.000 0.650 221 G HN 1.077 nan 8.290 nan 0.000 0.529 222 D N 0.436 120.844 120.400 0.013 0.000 2.392 222 D HA 0.483 5.175 4.640 0.087 0.000 0.228 222 D C -0.425 175.870 176.300 -0.009 0.000 1.074 222 D CA -2.107 51.913 54.000 0.033 0.000 0.838 222 D CB 1.728 42.544 40.800 0.028 0.000 1.067 222 D HN 0.105 nan 8.370 nan 0.000 0.511 223 P HA -0.047 nan 4.420 nan 0.000 0.230 223 P C 0.218 177.512 177.300 -0.011 0.000 1.158 223 P CA 0.519 63.602 63.100 -0.028 0.000 0.769 223 P CB 0.610 32.323 31.700 0.021 0.000 0.807 224 D N -0.436 119.967 120.400 0.004 0.000 2.347 224 D HA 0.025 4.717 4.640 0.087 0.000 0.213 224 D C 0.559 176.850 176.300 -0.014 0.000 0.985 224 D CA 0.809 54.808 54.000 -0.002 0.000 0.879 224 D CB 0.277 41.081 40.800 0.006 0.000 0.919 224 D HN 0.275 nan 8.370 nan 0.000 0.526 225 D N 0.344 120.734 120.400 -0.017 0.000 2.467 225 D HA 0.115 4.807 4.640 0.087 0.000 0.245 225 D C 0.113 176.396 176.300 -0.028 0.000 1.038 225 D CA -0.326 53.660 54.000 -0.024 0.000 1.038 225 D CB 1.855 42.647 40.800 -0.015 0.000 1.278 225 D HN -0.063 nan 8.370 nan 0.000 0.564 226 D N -1.439 118.944 120.400 -0.029 0.000 2.535 226 D HA 0.244 4.936 4.640 0.087 0.000 0.229 226 D C 0.173 176.521 176.300 0.080 0.000 1.238 226 D CA -0.457 53.545 54.000 0.004 0.000 0.824 226 D CB -0.107 40.656 40.800 -0.061 0.000 1.045 226 D HN 0.316 nan 8.370 nan 0.000 0.500 227 A N 0.549 123.398 122.820 0.048 0.000 2.520 227 A HA 0.505 4.877 4.320 0.087 0.000 0.235 227 A C 0.874 178.510 177.584 0.087 0.000 1.065 227 A CA 0.111 52.202 52.037 0.090 0.000 0.764 227 A CB 0.085 19.111 19.000 0.043 0.000 1.002 227 A HN 0.478 nan 8.150 nan 0.000 0.502 228 A N 1.050 123.948 122.820 0.130 0.000 2.332 228 A HA 0.507 4.879 4.320 0.087 0.000 0.258 228 A C 0.567 178.144 177.584 -0.011 0.000 1.087 228 A CA 0.027 52.058 52.037 -0.009 0.000 0.802 228 A CB 0.116 19.145 19.000 0.050 0.000 1.042 228 A HN 0.842 nan 8.150 nan 0.000 0.489 229 E N -0.751 119.419 120.200 -0.051 0.000 2.473 229 E HA 0.259 4.661 4.350 0.087 0.000 0.204 229 E C -0.599 175.999 176.600 -0.003 0.000 0.994 229 E CA 0.488 56.872 56.400 -0.027 0.000 0.945 229 E CB 0.819 30.492 29.700 -0.045 0.000 0.990 229 E HN 0.343 nan 8.360 nan 0.000 0.493 230 V N 1.199 121.113 119.914 -0.001 0.000 2.760 230 V HA 0.432 4.604 4.120 0.087 0.000 0.309 230 V C -0.675 175.448 176.094 0.049 0.000 1.077 230 V CA -0.758 61.559 62.300 0.028 0.000 0.910 230 V CB 2.300 34.133 31.823 0.017 0.000 1.008 230 V HN -0.017 nan 8.190 nan 0.000 0.424 231 I N 2.707 123.324 120.570 0.078 0.000 2.389 231 I HA 0.464 4.686 4.170 0.087 0.000 0.288 231 I C -0.085 176.091 176.117 0.098 0.000 0.999 231 I CA -0.128 61.229 61.300 0.096 0.000 1.129 231 I CB 1.948 40.016 38.000 0.113 0.000 1.288 231 I HN 0.599 nan 8.210 nan 0.000 0.444 232 S N 7.908 123.663 115.700 0.091 0.000 2.474 232 S HA 0.631 5.153 4.470 0.087 0.000 0.321 232 S C -0.475 174.185 174.600 0.101 0.000 1.080 232 S CA -0.625 57.629 58.200 0.091 0.000 1.106 232 S CB 0.494 63.736 63.200 0.069 0.000 0.984 232 S HN 0.507 nan 8.310 nan 0.000 0.464 233 M N 4.085 123.753 119.600 0.113 0.000 2.006 233 M HA 0.267 4.799 4.480 0.087 0.000 0.314 233 M C -0.179 176.199 176.300 0.130 0.000 0.926 233 M CA -0.295 55.078 55.300 0.122 0.000 0.906 233 M CB 1.537 34.214 32.600 0.129 0.000 1.422 233 M HN 0.405 nan 8.290 nan 0.000 0.397 234 S N 4.583 120.374 115.700 0.151 0.000 3.812 234 S HA 0.454 4.976 4.470 0.087 0.000 0.195 234 S C -0.517 174.213 174.600 0.216 0.000 1.460 234 S CA -0.517 57.798 58.200 0.191 0.000 1.052 234 S CB -0.841 62.481 63.200 0.203 0.000 1.385 234 S HN 0.561 nan 8.310 nan 0.000 0.490 235 L N -2.244 119.064 121.223 0.142 0.000 2.540 235 L HA 1.078 5.469 4.340 0.087 0.000 0.256 235 L C -0.455 176.470 176.870 0.093 0.000 1.001 235 L CA -0.747 54.153 54.840 0.101 0.000 0.843 235 L CB 1.154 43.269 42.059 0.094 0.000 1.436 235 L HN 0.126 nan 8.230 nan 0.000 0.410 236 G N -1.417 107.431 108.800 0.080 0.000 2.411 236 G HA2 0.724 4.736 3.960 0.087 0.000 0.295 236 G HA3 0.724 4.736 3.960 0.087 0.000 0.295 236 G C -1.189 173.756 174.900 0.076 0.000 1.542 236 G CA 0.048 45.192 45.100 0.074 0.000 0.814 236 G HN 1.317 nan 8.290 nan 0.000 0.557 237 G N -0.744 108.103 108.800 0.078 0.000 2.606 237 G HA2 0.778 4.789 3.960 0.087 0.000 0.300 237 G HA3 0.778 4.789 3.960 0.087 0.000 0.300 237 G C -2.243 172.710 174.900 0.088 0.000 1.360 237 G CA -0.064 45.085 45.100 0.082 0.000 0.783 237 G HN 0.514 nan 8.290 nan 0.000 0.484 238 P HA 0.157 nan 4.420 nan 0.000 0.229 238 P C 0.893 178.256 177.300 0.106 0.000 1.160 238 P CA 0.937 64.103 63.100 0.110 0.000 0.777 238 P CB 0.282 32.021 31.700 0.065 0.000 0.814 239 A N 1.135 123.951 122.820 -0.006 0.000 2.450 239 A HA 0.190 4.562 4.320 0.087 0.000 0.255 239 A C -0.028 177.296 177.584 -0.433 0.000 1.096 239 A CA -0.032 51.884 52.037 -0.201 0.000 0.778 239 A CB -0.311 18.528 19.000 -0.269 0.000 1.031 239 A HN -0.046 nan 8.150 nan 0.000 0.494 240 D N 2.119 122.175 120.400 -0.574 0.000 2.441 240 D HA 0.232 4.924 4.640 0.087 0.000 0.231 240 D C -1.275 174.810 176.300 -0.357 0.000 1.073 240 D CA -0.256 53.282 54.000 -0.770 0.000 0.850 240 D CB 0.905 41.040 40.800 -1.108 0.000 1.062 240 D HN 0.474 nan 8.370 nan 0.000 0.524 241 D N 2.083 122.331 120.400 -0.253 0.000 2.329 241 D HA 0.051 4.743 4.640 0.087 0.000 0.232 241 D C 1.147 177.477 176.300 0.049 0.000 1.088 241 D CA -0.331 53.609 54.000 -0.099 0.000 0.835 241 D CB 1.520 42.239 40.800 -0.136 0.000 1.078 241 D HN 0.289 nan 8.370 nan 0.000 0.495 242 S N 3.800 119.549 115.700 0.082 0.000 2.402 242 S HA -0.231 4.291 4.470 0.087 0.000 0.229 242 S C 1.910 176.602 174.600 0.154 0.000 1.021 242 S CA 0.462 58.739 58.200 0.127 0.000 0.974 242 S CB -0.541 62.715 63.200 0.095 0.000 0.800 242 S HN 0.634 nan 8.310 nan 0.000 0.484 243 Y N 2.145 122.465 120.300 0.034 0.000 2.145 243 Y HA 0.062 4.664 4.550 0.087 0.000 0.286 243 Y C 2.157 178.083 175.900 0.045 0.000 1.145 243 Y CA 1.177 59.297 58.100 0.032 0.000 1.148 243 Y CB -0.650 37.837 38.460 0.045 0.000 0.981 243 Y HN 0.337 nan 8.280 nan 0.000 0.507 244 L N -1.179 120.075 121.223 0.050 0.000 2.046 244 L HA -0.248 4.144 4.340 0.087 0.000 0.208 244 L C 2.334 179.205 176.870 0.002 0.000 1.077 244 L CA 1.668 56.507 54.840 -0.001 0.000 0.747 244 L CB -0.707 41.415 42.059 0.106 0.000 0.896 244 L HN 0.307 nan 8.230 nan 0.000 0.432 245 Y N 0.928 121.117 120.300 -0.185 0.000 2.181 245 Y HA -0.267 4.335 4.550 0.087 0.000 0.288 245 Y C 2.252 177.971 175.900 -0.302 0.000 1.146 245 Y CA 1.634 59.470 58.100 -0.439 0.000 1.164 245 Y CB -0.559 37.544 38.460 -0.596 0.000 0.982 245 Y HN 0.326 nan 8.280 nan 0.000 0.515 246 D N -0.629 119.644 120.400 -0.211 0.000 2.182 246 D HA -0.180 4.512 4.640 0.087 0.000 0.201 246 D C 2.191 178.369 176.300 -0.204 0.000 0.986 246 D CA 1.171 55.019 54.000 -0.252 0.000 0.847 246 D CB -0.052 40.678 40.800 -0.116 0.000 0.942 246 D HN 0.308 nan 8.370 nan 0.000 0.467 247 M N -0.200 119.283 119.600 -0.195 0.000 2.200 247 M HA -0.023 4.509 4.480 0.087 0.000 0.265 247 M C 2.371 178.631 176.300 -0.065 0.000 1.066 247 M CA 0.641 55.854 55.300 -0.146 0.000 1.127 247 M CB -0.620 31.869 32.600 -0.185 0.000 1.379 247 M HN 0.066 nan 8.290 nan 0.000 0.420 248 I N 0.199 120.743 120.570 -0.045 0.000 2.226 248 I HA -0.312 3.909 4.170 0.087 0.000 0.245 248 I C 2.297 178.421 176.117 0.011 0.000 1.100 248 I CA 1.182 62.499 61.300 0.029 0.000 1.374 248 I CB -0.262 37.792 38.000 0.091 0.000 1.057 248 I HN 0.187 nan 8.210 nan 0.000 0.413 249 I N 0.134 120.625 120.570 -0.132 0.000 2.226 249 I HA -0.339 3.883 4.170 0.087 0.000 0.245 249 I C 2.681 178.802 176.117 0.006 0.000 1.100 249 I CA 1.364 62.592 61.300 -0.119 0.000 1.374 249 I CB -0.432 37.371 38.000 -0.328 0.000 1.057 249 I HN 0.349 nan 8.210 nan 0.000 0.413 250 Q N 0.984 120.765 119.800 -0.032 0.000 2.061 250 Q HA -0.269 4.123 4.340 0.087 0.000 0.204 250 Q C 2.350 178.372 176.000 0.036 0.000 0.984 250 Q CA 2.241 58.042 55.803 -0.003 0.000 0.846 250 Q CB -0.119 28.605 28.738 -0.023 0.000 0.902 250 Q HN 0.569 nan 8.270 nan 0.000 0.421 251 A N -0.098 122.756 122.820 0.056 0.000 1.877 251 A HA -0.227 4.145 4.320 0.087 0.000 0.216 251 A C 1.901 179.547 177.584 0.104 0.000 1.186 251 A CA 1.494 53.578 52.037 0.078 0.000 0.620 251 A CB -1.158 17.897 19.000 0.092 0.000 0.822 251 A HN 0.676 nan 8.150 nan 0.000 0.443 252 Y N 1.488 121.797 120.300 0.016 0.000 2.128 252 Y HA -0.251 4.350 4.550 0.085 0.000 0.284 252 Y C 2.050 177.956 175.900 0.011 0.000 1.154 252 Y CA 2.277 60.391 58.100 0.023 0.000 1.149 252 Y CB -0.244 38.235 38.460 0.032 0.000 0.976 252 Y HN 0.327 nan 8.280 nan 0.000 0.505 253 N N 0.215 118.947 118.700 0.054 0.000 2.453 253 N HA -0.065 4.727 4.740 0.087 0.000 0.183 253 N C 1.566 177.037 175.510 -0.065 0.000 1.041 253 N CA 1.062 54.089 53.050 -0.038 0.000 0.900 253 N CB -0.426 38.081 38.487 0.035 0.000 0.961 253 N HN 0.499 nan 8.380 nan 0.000 0.443 254 A N -0.223 122.576 122.820 -0.036 0.000 2.238 254 A HA 0.393 4.765 4.320 0.087 0.000 0.208 254 A C 1.463 179.018 177.584 -0.049 0.000 1.177 254 A CA 0.799 52.819 52.037 -0.028 0.000 0.804 254 A CB -0.243 18.758 19.000 0.002 0.000 0.823 254 A HN 0.288 nan 8.150 nan 0.000 0.482 255 G N -1.009 107.729 108.800 -0.104 0.000 2.144 255 G HA2 -0.184 3.828 3.960 0.087 0.000 0.218 255 G HA3 -0.184 3.828 3.960 0.087 0.000 0.218 255 G C 0.020 174.876 174.900 -0.073 0.000 0.988 255 G CA 0.076 45.106 45.100 -0.117 0.000 0.659 255 G HN 0.439 nan 8.290 nan 0.000 0.522 256 I N 1.453 122.002 120.570 -0.034 0.000 2.342 256 I HA 0.354 4.576 4.170 0.087 0.000 0.291 256 I C 0.906 177.056 176.117 0.055 0.000 1.010 256 I CA -1.000 60.311 61.300 0.019 0.000 1.308 256 I CB 1.557 39.587 38.000 0.050 0.000 1.400 256 I HN -0.127 nan 8.210 nan 0.000 0.488 257 V N 7.734 127.680 119.914 0.054 0.000 2.555 257 V HA 0.187 4.359 4.120 0.087 0.000 0.286 257 V C 0.133 176.300 176.094 0.120 0.000 1.044 257 V CA -0.067 62.289 62.300 0.093 0.000 1.026 257 V CB 0.958 32.817 31.823 0.060 0.000 0.981 257 V HN 0.414 nan 8.190 nan 0.000 0.480 258 I N 5.143 125.813 120.570 0.166 0.000 2.433 258 I HA 0.563 4.785 4.170 0.087 0.000 0.292 258 I C -0.398 175.813 176.117 0.157 0.000 1.001 258 I CA -0.331 61.066 61.300 0.161 0.000 1.119 258 I CB 1.942 40.055 38.000 0.188 0.000 1.289 258 I HN 0.275 nan 8.210 nan 0.000 0.438 259 V N 4.683 124.679 119.914 0.137 0.000 2.656 259 V HA 0.952 5.124 4.120 0.087 0.000 0.307 259 V C -0.234 175.937 176.094 0.129 0.000 1.051 259 V CA -0.538 61.842 62.300 0.133 0.000 0.893 259 V CB 1.576 33.468 31.823 0.116 0.000 0.999 259 V HN 0.893 nan 8.190 nan 0.000 0.426 260 A N 2.882 125.778 122.820 0.126 0.000 2.587 260 A HA 0.959 5.331 4.320 0.087 0.000 0.293 260 A C -0.326 177.320 177.584 0.103 0.000 1.087 260 A CA -0.275 51.831 52.037 0.114 0.000 0.692 260 A CB 1.628 20.693 19.000 0.109 0.000 1.291 260 A HN 1.591 nan 8.150 nan 0.000 0.407 261 A N 0.640 123.520 122.820 0.101 0.000 2.440 261 A HA 0.489 4.860 4.320 0.087 0.000 0.251 261 A C 1.399 179.024 177.584 0.068 0.000 1.089 261 A CA 0.402 52.499 52.037 0.100 0.000 0.779 261 A CB -0.126 18.943 19.000 0.115 0.000 1.022 261 A HN 2.033 nan 8.150 nan 0.000 0.492 262 S N 2.244 117.986 115.700 0.069 0.000 2.447 262 S HA 0.372 4.894 4.470 0.087 0.000 0.233 262 S C 1.083 175.696 174.600 0.022 0.000 1.006 262 S CA 0.783 59.001 58.200 0.030 0.000 0.957 262 S CB -0.751 62.467 63.200 0.031 0.000 0.773 262 S HN 2.669 nan 8.310 nan 0.000 0.507 263 G N 0.715 109.554 108.800 0.066 0.000 2.497 263 G HA2 0.002 4.014 3.960 0.087 0.000 0.686 263 G HA3 0.002 4.014 3.960 0.087 0.000 0.686 263 G C -0.890 174.085 174.900 0.124 0.000 1.288 263 G CA -0.389 44.752 45.100 0.067 0.000 0.899 263 G HN 0.216 nan 8.290 nan 0.000 0.608 264 N N -0.066 118.698 118.700 0.106 0.000 2.433 264 N HA 0.288 5.080 4.740 0.087 0.000 0.270 264 N C 0.488 176.077 175.510 0.132 0.000 1.354 264 N CA -0.002 53.149 53.050 0.168 0.000 0.889 264 N CB 1.275 39.731 38.487 -0.051 0.000 1.285 264 N HN 0.561 nan 8.380 nan 0.000 0.503 265 E N -0.401 119.857 120.200 0.096 0.000 2.501 265 E HA 0.266 4.668 4.350 0.087 0.000 0.201 265 E C 1.056 177.691 176.600 0.058 0.000 1.016 265 E CA -0.088 56.349 56.400 0.062 0.000 0.920 265 E CB 0.257 29.975 29.700 0.031 0.000 1.023 265 E HN 0.277 nan 8.360 nan 0.000 0.474 266 G N 0.941 109.784 108.800 0.072 0.000 2.258 266 G HA2 -0.309 3.703 3.960 0.087 0.000 0.274 266 G HA3 -0.309 3.703 3.960 0.087 0.000 0.274 266 G C 0.479 175.377 174.900 -0.003 0.000 1.021 266 G CA 0.246 45.360 45.100 0.023 0.000 0.798 266 G HN 0.520 nan 8.290 nan 0.000 0.507 267 A N 0.217 123.036 122.820 -0.002 0.000 2.313 267 A HA 0.738 5.110 4.320 0.087 0.000 0.261 267 A C 0.040 177.607 177.584 -0.029 0.000 1.090 267 A CA -0.493 51.535 52.037 -0.015 0.000 0.807 267 A CB 0.681 19.670 19.000 -0.017 0.000 1.055 267 A HN 0.156 nan 8.150 nan 0.000 0.492 268 P HA 0.006 nan 4.420 nan 0.000 0.233 268 P C 0.188 177.468 177.300 -0.034 0.000 1.167 268 P CA 1.279 64.360 63.100 -0.031 0.000 0.770 268 P CB 0.056 31.742 31.700 -0.024 0.000 0.837 269 S N -2.285 113.384 115.700 -0.051 0.000 2.607 269 S HA 0.680 5.202 4.470 0.087 0.000 0.273 269 S C -3.327 171.207 174.600 -0.109 0.000 1.148 269 S CA -1.936 56.220 58.200 -0.074 0.000 0.833 269 S CB 1.434 64.576 63.200 -0.097 0.000 1.130 269 S HN -0.262 nan 8.310 nan 0.000 0.470 270 P HA 0.384 nan 4.420 nan 0.000 0.274 270 P C -0.366 176.758 177.300 -0.293 0.000 1.237 270 P CA -0.268 62.729 63.100 -0.173 0.000 0.793 270 P CB 0.456 32.057 31.700 -0.163 0.000 0.977 271 S N 0.382 115.952 115.700 -0.217 0.000 2.596 271 S HA 0.192 4.714 4.470 0.087 0.000 0.260 271 S C -0.241 174.106 174.600 -0.422 0.000 1.336 271 S CA 0.028 58.088 58.200 -0.235 0.000 0.993 271 S CB -0.189 62.965 63.200 -0.077 0.000 0.923 271 S HN 0.247 nan 8.310 nan 0.000 0.567 272 Y N 1.829 121.987 120.300 -0.236 0.000 2.310 272 Y HA 0.296 4.899 4.550 0.088 0.000 0.326 272 Y C -1.171 174.616 175.900 -0.188 0.000 1.151 272 Y CA -1.950 55.918 58.100 -0.386 0.000 1.195 272 Y CB 0.548 38.698 38.460 -0.517 0.000 1.210 272 Y HN 0.467 nan 8.280 nan 0.000 0.483 273 P HA 0.015 nan 4.420 nan 0.000 0.249 273 P C 0.806 178.052 177.300 -0.091 0.000 1.229 273 P CA 0.859 63.946 63.100 -0.022 0.000 0.788 273 P CB 0.198 32.079 31.700 0.301 0.000 1.072 274 A N 1.456 124.217 122.820 -0.099 0.000 1.986 274 A HA -0.123 4.248 4.320 0.087 0.000 0.220 274 A C 2.362 179.845 177.584 -0.168 0.000 1.171 274 A CA 2.022 54.016 52.037 -0.072 0.000 0.640 274 A CB -1.407 17.564 19.000 -0.049 0.000 0.811 274 A HN 0.268 nan 8.150 nan 0.000 0.451 275 A N -1.778 120.776 122.820 -0.443 0.000 2.168 275 A HA 0.224 4.596 4.320 0.087 0.000 0.215 275 A C 0.494 177.872 177.584 -0.343 0.000 1.152 275 A CA 0.068 51.788 52.037 -0.528 0.000 0.716 275 A CB -0.462 17.896 19.000 -1.070 0.000 0.794 275 A HN 0.436 nan 8.150 nan 0.000 0.465 276 Y N -0.278 119.945 120.300 -0.129 0.000 2.511 276 Y HA 0.214 4.816 4.550 0.086 0.000 0.332 276 Y C -1.340 174.524 175.900 -0.061 0.000 1.177 276 Y CA -1.695 56.328 58.100 -0.129 0.000 1.422 276 Y CB -0.029 38.335 38.460 -0.161 0.000 1.271 276 Y HN 0.101 nan 8.280 nan 0.000 0.550 277 P HA -0.130 nan 4.420 nan 0.000 0.221 277 P C 0.541 177.848 177.300 0.012 0.000 1.145 277 P CA 1.367 64.497 63.100 0.049 0.000 0.795 277 P CB 0.358 32.076 31.700 0.030 0.000 0.775 278 E N -1.373 118.804 120.200 -0.038 0.000 2.502 278 E HA 0.041 4.443 4.350 0.087 0.000 0.194 278 E C 0.148 176.775 176.600 0.045 0.000 1.062 278 E CA 0.256 56.483 56.400 -0.289 0.000 0.867 278 E CB -0.024 29.425 29.700 -0.418 0.000 0.888 278 E HN 0.069 nan 8.360 nan 0.000 0.510 279 V N 1.342 121.343 119.914 0.146 0.000 2.555 279 V HA 0.308 4.480 4.120 0.087 0.000 0.302 279 V C -0.034 176.175 176.094 0.192 0.000 1.038 279 V CA -0.866 61.547 62.300 0.188 0.000 0.887 279 V CB 1.888 33.838 31.823 0.212 0.000 0.991 279 V HN 0.044 nan 8.190 nan 0.000 0.434 280 I N 4.073 124.763 120.570 0.201 0.000 2.363 280 I HA 0.383 4.605 4.170 0.087 0.000 0.292 280 I C 0.860 177.090 176.117 0.188 0.000 1.075 280 I CA 0.178 61.614 61.300 0.226 0.000 1.333 280 I CB 0.932 39.058 38.000 0.211 0.000 1.415 280 I HN 0.724 nan 8.210 nan 0.000 0.502 281 A N 7.107 130.041 122.820 0.190 0.000 2.409 281 A HA 0.565 4.937 4.320 0.087 0.000 0.262 281 A C -0.229 177.452 177.584 0.161 0.000 1.113 281 A CA -0.301 51.819 52.037 0.138 0.000 0.790 281 A CB 0.414 19.474 19.000 0.099 0.000 1.046 281 A HN 0.497 nan 8.150 nan 0.000 0.496 282 V N 2.899 122.890 119.914 0.128 0.000 2.409 282 V HA 0.631 4.803 4.120 0.087 0.000 0.291 282 V C 0.887 177.042 176.094 0.100 0.000 1.020 282 V CA -0.098 62.279 62.300 0.128 0.000 0.848 282 V CB 1.420 33.322 31.823 0.132 0.000 0.990 282 V HN 1.140 nan 8.190 nan 0.000 0.430 283 G N 2.778 111.624 108.800 0.077 0.000 2.488 283 G HA2 0.721 4.733 3.960 0.087 0.000 0.318 283 G HA3 0.721 4.733 3.960 0.087 0.000 0.318 283 G C -0.560 174.361 174.900 0.035 0.000 1.188 283 G CA -0.346 44.773 45.100 0.031 0.000 0.944 283 G HN 1.086 nan 8.290 nan 0.000 0.495 284 A N 0.209 123.027 122.820 -0.003 0.000 2.303 284 A HA 0.703 5.075 4.320 0.087 0.000 0.320 284 A C 0.020 177.575 177.584 -0.049 0.000 1.192 284 A CA -0.689 51.360 52.037 0.019 0.000 0.821 284 A CB 0.565 19.638 19.000 0.120 0.000 1.188 284 A HN 1.066 nan 8.150 nan 0.000 0.492 285 I N -0.282 120.317 120.570 0.048 0.000 2.793 285 I HA 0.775 4.997 4.170 0.087 0.000 0.313 285 I C -0.214 176.018 176.117 0.191 0.000 0.998 285 I CA -0.962 60.394 61.300 0.093 0.000 1.140 285 I CB 1.598 39.709 38.000 0.185 0.000 1.327 285 I HN 0.638 nan 8.210 nan 0.000 0.491 286 D N 1.358 121.836 120.400 0.130 0.000 2.529 286 D HA 0.203 4.895 4.640 0.087 0.000 0.273 286 D C 0.889 177.121 176.300 -0.113 0.000 1.197 286 D CA -0.342 53.721 54.000 0.106 0.000 1.070 286 D CB 0.950 41.747 40.800 -0.004 0.000 1.134 286 D HN 0.643 nan 8.370 nan 0.000 0.590 287 S N -1.365 113.961 115.700 -0.623 0.000 2.603 287 S HA -0.087 4.435 4.470 0.087 0.000 0.229 287 S C 0.579 174.887 174.600 -0.487 0.000 0.972 287 S CA 0.329 57.837 58.200 -1.152 0.000 0.935 287 S CB -0.992 61.360 63.200 -1.412 0.000 0.769 287 S HN 0.538 nan 8.310 nan 0.000 0.536 288 N N 0.981 119.524 118.700 -0.261 0.000 2.230 288 N HA 0.149 4.941 4.740 0.087 0.000 0.202 288 N C -0.778 174.690 175.510 -0.071 0.000 1.119 288 N CA 0.133 53.097 53.050 -0.144 0.000 0.851 288 N CB 0.296 38.719 38.487 -0.106 0.000 0.990 288 N HN 0.080 nan 8.380 nan 0.000 0.497 289 D N 0.065 120.444 120.400 -0.035 0.000 3.076 289 D HA -0.175 4.517 4.640 0.087 0.000 0.218 289 D C -0.831 175.537 176.300 0.113 0.000 1.156 289 D CA 0.983 55.008 54.000 0.043 0.000 0.921 289 D CB -1.693 39.101 40.800 -0.010 0.000 1.113 289 D HN 0.475 nan 8.370 nan 0.000 0.418 290 N N 0.003 118.748 118.700 0.075 0.000 2.498 290 N HA 0.434 5.226 4.740 0.087 0.000 0.287 290 N C 0.142 175.672 175.510 0.034 0.000 1.097 290 N CA -0.788 52.315 53.050 0.087 0.000 0.973 290 N CB 1.320 39.808 38.487 0.002 0.000 1.153 290 N HN 0.049 nan 8.380 nan 0.000 0.472 291 I N 2.220 122.739 120.570 -0.085 0.000 2.648 291 I HA 0.085 4.307 4.170 0.087 0.000 0.284 291 I C 0.217 176.164 176.117 -0.283 0.000 1.153 291 I CA 0.073 61.199 61.300 -0.289 0.000 1.426 291 I CB 0.271 37.896 38.000 -0.625 0.000 1.381 291 I HN 0.595 nan 8.210 nan 0.000 0.571 292 A N 5.127 127.717 122.820 -0.383 0.000 2.511 292 A HA 0.239 4.611 4.320 0.087 0.000 0.242 292 A C 1.343 178.589 177.584 -0.564 0.000 1.069 292 A CA 0.455 52.136 52.037 -0.593 0.000 0.763 292 A CB -0.081 18.164 19.000 -1.258 0.000 1.001 292 A HN 0.988 nan 8.150 nan 0.000 0.498 293 S N 1.877 117.358 115.700 -0.365 0.000 2.419 293 S HA -0.210 4.312 4.470 0.087 0.000 0.233 293 S C 1.326 175.841 174.600 -0.142 0.000 1.016 293 S CA 1.754 59.835 58.200 -0.197 0.000 0.974 293 S CB -0.784 62.372 63.200 -0.074 0.000 0.786 293 S HN 1.152 nan 8.310 nan 0.000 0.492 294 F N 1.912 121.848 119.950 -0.024 0.000 2.558 294 F HA 0.425 5.005 4.527 0.088 0.000 0.298 294 F C 1.042 176.827 175.800 -0.025 0.000 1.119 294 F CA -0.342 57.647 58.000 -0.018 0.000 1.451 294 F CB -1.118 37.880 39.000 -0.003 0.000 1.091 294 F HN 0.112 nan 8.300 nan 0.000 0.563 295 S N 1.799 117.348 115.700 -0.252 0.000 2.515 295 S HA 0.041 4.563 4.470 0.087 0.000 0.285 295 S C 0.108 174.684 174.600 -0.040 0.000 1.265 295 S CA -0.437 57.708 58.200 -0.091 0.000 1.079 295 S CB -0.779 62.263 63.200 -0.264 0.000 0.877 295 S HN 0.500 nan 8.310 nan 0.000 0.493 296 N N 4.157 122.873 118.700 0.025 0.000 2.458 296 N HA 0.061 4.853 4.740 0.087 0.000 0.258 296 N C 0.254 175.736 175.510 -0.047 0.000 1.219 296 N CA -0.462 52.583 53.050 -0.009 0.000 0.902 296 N CB 0.439 38.923 38.487 -0.005 0.000 1.076 296 N HN 0.475 nan 8.380 nan 0.000 0.455 297 R N 1.440 121.904 120.500 -0.061 0.000 2.652 297 R HA 0.107 4.499 4.340 0.087 0.000 0.271 297 R C 0.332 176.616 176.300 -0.028 0.000 1.129 297 R CA -0.219 55.833 56.100 -0.080 0.000 1.200 297 R CB -0.112 30.136 30.300 -0.086 0.000 1.146 297 R HN 0.672 nan 8.270 nan 0.000 0.581 298 Q N -1.350 118.443 119.800 -0.012 0.000 2.468 298 Q HA -0.153 4.239 4.340 0.087 0.000 0.289 298 Q C -2.005 174.137 176.000 0.237 0.000 1.299 298 Q CA 0.263 56.185 55.803 0.198 0.000 0.838 298 Q CB -1.548 27.334 28.738 0.240 0.000 1.195 298 Q HN 0.465 nan 8.270 nan 0.000 0.456 299 P HA -0.010 nan 4.420 nan 0.000 0.279 299 P C 0.316 177.869 177.300 0.422 0.000 1.282 299 P CA 0.022 63.237 63.100 0.191 0.000 0.788 299 P CB 0.752 32.505 31.700 0.089 0.000 1.139 300 E N -0.620 119.840 120.200 0.432 0.000 2.127 300 E HA 0.054 4.456 4.350 0.087 0.000 0.191 300 E C 0.420 177.300 176.600 0.467 0.000 0.964 300 E CA 0.448 57.207 56.400 0.598 0.000 0.832 300 E CB 0.331 30.369 29.700 0.563 0.000 0.790 300 E HN 0.332 nan 8.360 nan 0.000 0.465 301 V N -1.538 118.569 119.914 0.322 0.000 3.182 301 V HA 0.678 4.849 4.120 0.087 0.000 0.308 301 V C -0.642 175.554 176.094 0.170 0.000 1.240 301 V CA -0.548 61.905 62.300 0.255 0.000 1.063 301 V CB 1.651 33.624 31.823 0.249 0.000 1.076 301 V HN 0.152 nan 8.190 nan 0.000 0.446 302 S N -0.156 115.633 115.700 0.148 0.000 2.632 302 S HA 1.050 5.572 4.470 0.087 0.000 0.289 302 S C -0.358 174.298 174.600 0.093 0.000 1.115 302 S CA -0.252 58.016 58.200 0.113 0.000 0.889 302 S CB 1.764 65.038 63.200 0.124 0.000 1.116 302 S HN 2.571 nan 8.310 nan 0.000 0.486 303 A N 0.249 123.101 122.820 0.053 0.000 2.586 303 A HA 0.846 5.218 4.320 0.087 0.000 0.290 303 A C -3.423 174.093 177.584 -0.113 0.000 1.086 303 A CA -1.598 50.418 52.037 -0.035 0.000 0.665 303 A CB 0.251 19.240 19.000 -0.018 0.000 1.279 303 A HN 0.560 nan 8.150 nan 0.000 0.423 304 P HA 0.257 nan 4.420 nan 0.000 0.260 304 P C 0.673 177.848 177.300 -0.208 0.000 1.185 304 P CA 1.237 64.078 63.100 -0.432 0.000 0.763 304 P CB 0.580 31.560 31.700 -1.201 0.000 0.776 305 G N 1.904 110.759 108.800 0.093 0.000 4.213 305 G HA2 0.294 4.306 3.960 0.087 0.000 0.274 305 G HA3 0.294 4.306 3.960 0.087 0.000 0.274 305 G C -0.611 174.487 174.900 0.330 0.000 1.033 305 G CA 0.074 45.300 45.100 0.209 0.000 0.822 305 G HN 0.401 nan 8.290 nan 0.000 0.432 306 V N 0.665 120.809 119.914 0.382 0.000 2.709 306 V HA 0.486 4.658 4.120 0.087 0.000 0.308 306 V C -0.006 176.353 176.094 0.441 0.000 1.062 306 V CA -0.433 62.093 62.300 0.378 0.000 0.901 306 V CB 1.782 33.791 31.823 0.309 0.000 1.003 306 V HN 0.356 nan 8.190 nan 0.000 0.425 307 D N 3.400 123.990 120.400 0.317 0.000 2.746 307 D HA -0.176 4.516 4.640 0.087 0.000 0.241 307 D C -0.555 175.987 176.300 0.404 0.000 1.140 307 D CA 0.452 54.647 54.000 0.325 0.000 0.707 307 D CB -0.439 40.546 40.800 0.309 0.000 1.034 307 D HN 0.255 nan 8.370 nan 0.000 0.423 308 I N 1.711 122.449 120.570 0.279 0.000 2.306 308 I HA 0.291 4.513 4.170 0.087 0.000 0.288 308 I C 0.610 176.890 176.117 0.270 0.000 1.036 308 I CA -0.951 60.481 61.300 0.219 0.000 1.221 308 I CB 0.622 38.767 38.000 0.242 0.000 1.385 308 I HN 0.186 nan 8.210 nan 0.000 0.472 309 L N 6.316 127.643 121.223 0.172 0.000 2.349 309 L HA 0.558 4.950 4.340 0.087 0.000 0.275 309 L C 0.230 177.098 176.870 -0.003 0.000 1.115 309 L CA 0.976 55.907 54.840 0.152 0.000 0.820 309 L CB 1.183 43.310 42.059 0.113 0.000 1.135 309 L HN 0.721 nan 8.230 nan 0.000 0.445 310 S N 1.343 116.990 115.700 -0.088 0.000 2.727 310 S HA 0.604 5.125 4.470 0.087 0.000 0.278 310 S C -0.811 173.772 174.600 -0.028 0.000 1.186 310 S CA -0.082 57.943 58.200 -0.293 0.000 0.836 310 S CB 0.821 63.435 63.200 -0.978 0.000 1.186 310 S HN 0.936 nan 8.310 nan 0.000 0.499 311 T N 0.492 114.982 114.554 -0.107 0.000 2.903 311 T HA 0.491 4.893 4.350 0.087 0.000 0.314 311 T C -0.855 173.859 174.700 0.023 0.000 1.078 311 T CA 0.204 62.179 62.100 -0.209 0.000 1.114 311 T CB 0.313 68.850 68.868 -0.553 0.000 0.987 311 T HN 0.576 nan 8.240 nan 0.000 0.548 312 Y N 1.346 121.564 120.300 -0.137 0.000 2.592 312 Y HA 0.454 5.056 4.550 0.087 0.000 0.334 312 Y C -2.824 173.079 175.900 0.005 0.000 1.136 312 Y CA -2.398 55.698 58.100 -0.005 0.000 1.042 312 Y CB 2.163 40.657 38.460 0.056 0.000 1.325 312 Y HN 0.518 nan 8.280 nan 0.000 0.457 313 P HA 0.116 nan 4.420 nan 0.000 0.272 313 P C -1.189 176.068 177.300 -0.072 0.000 1.223 313 P CA 0.070 63.075 63.100 -0.158 0.000 0.784 313 P CB 0.652 32.201 31.700 -0.252 0.000 0.923 314 D N 1.945 122.305 120.400 -0.068 0.000 2.373 314 D HA 0.124 4.815 4.640 0.087 0.000 0.227 314 D C -0.340 175.844 176.300 -0.193 0.000 1.091 314 D CA 0.030 53.956 54.000 -0.124 0.000 0.840 314 D CB -0.307 40.431 40.800 -0.104 0.000 1.060 314 D HN 0.263 nan 8.370 nan 0.000 0.502 315 D N 1.215 121.404 120.400 -0.352 0.000 2.751 315 D HA -0.196 4.496 4.640 0.087 0.000 0.233 315 D C -0.230 175.722 176.300 -0.581 0.000 1.149 315 D CA 0.896 54.420 54.000 -0.792 0.000 0.682 315 D CB -1.188 39.325 40.800 -0.479 0.000 1.068 315 D HN 0.247 nan 8.370 nan 0.000 0.429 316 S N -1.834 113.677 115.700 -0.315 0.000 2.855 316 S HA 0.829 5.351 4.470 0.087 0.000 0.308 316 S C -1.202 173.095 174.600 -0.504 0.000 1.077 316 S CA -0.573 57.499 58.200 -0.214 0.000 0.896 316 S CB 1.204 64.424 63.200 0.034 0.000 1.339 316 S HN 0.106 nan 8.310 nan 0.000 0.602 317 Y N 0.058 120.492 120.300 0.223 0.000 2.571 317 Y HA 0.704 5.306 4.550 0.086 0.000 0.341 317 Y C -0.524 175.432 175.900 0.093 0.000 1.076 317 Y CA -0.698 57.503 58.100 0.169 0.000 1.029 317 Y CB 2.019 40.542 38.460 0.105 0.000 1.308 317 Y HN 0.678 nan 8.280 nan 0.000 0.461 318 E N -0.134 120.169 120.200 0.172 0.000 2.390 318 E HA 0.550 4.951 4.350 0.087 0.000 0.280 318 E C -1.730 174.922 176.600 0.086 0.000 0.992 318 E CA -0.677 55.678 56.400 -0.075 0.000 0.790 318 E CB 1.982 31.224 29.700 -0.763 0.000 1.248 318 E HN 0.504 nan 8.360 nan 0.000 0.447 319 T N 2.856 117.410 114.554 -0.000 0.000 2.771 319 T HA 0.681 5.083 4.350 0.087 0.000 0.281 319 T C -0.472 174.183 174.700 -0.076 0.000 0.982 319 T CA -0.479 61.664 62.100 0.072 0.000 0.978 319 T CB 0.196 69.111 68.868 0.078 0.000 0.930 319 T HN 0.295 nan 8.240 nan 0.000 0.447 320 L N 3.199 124.355 121.223 -0.112 0.000 2.303 320 L HA 0.767 5.159 4.340 0.087 0.000 0.256 320 L C -0.513 176.331 176.870 -0.042 0.000 1.034 320 L CA -1.332 53.374 54.840 -0.222 0.000 0.832 320 L CB 2.210 43.917 42.059 -0.587 0.000 1.403 320 L HN 0.628 nan 8.230 nan 0.000 0.419 321 M N 0.129 119.704 119.600 -0.042 0.000 2.550 321 M HA 0.971 5.502 4.480 0.087 0.000 0.292 321 M C -0.573 175.685 176.300 -0.070 0.000 1.221 321 M CA -0.437 54.886 55.300 0.038 0.000 0.873 321 M CB 2.691 35.347 32.600 0.093 0.000 1.727 321 M HN 0.587 nan 8.290 nan 0.000 0.459 322 G N 0.666 109.490 108.800 0.040 0.000 2.345 322 G HA2 0.328 4.339 3.960 0.087 0.000 0.310 322 G HA3 0.328 4.339 3.960 0.087 0.000 0.310 322 G C -0.786 174.258 174.900 0.239 0.000 1.476 322 G CA -0.347 44.734 45.100 -0.032 0.000 0.978 322 G HN 1.150 nan 8.290 nan 0.000 0.656 326 A N 0.028 122.980 122.820 0.219 0.000 1.877 326 A HA -0.086 4.286 4.320 0.087 0.000 0.216 326 A C 1.977 179.695 177.584 0.223 0.000 1.186 326 A CA 2.625 54.785 52.037 0.205 0.000 0.620 326 A CB -1.148 17.930 19.000 0.130 0.000 0.822 326 A HN 0.485 nan 8.150 nan 0.000 0.443 327 T N 0.942 115.597 114.554 0.169 0.000 2.592 327 T HA -0.144 4.258 4.350 0.087 0.000 0.267 327 T C -0.194 174.577 174.700 0.119 0.000 1.060 327 T CA 2.086 64.268 62.100 0.138 0.000 1.167 327 T CB -1.348 67.593 68.868 0.122 0.000 0.863 327 T HN 0.510 nan 8.240 nan 0.000 0.431 328 P HA -0.105 nan 4.420 nan 0.000 0.219 328 P C 0.824 178.112 177.300 -0.020 0.000 1.146 328 P CA 1.451 64.553 63.100 0.003 0.000 0.808 328 P CB -0.206 31.451 31.700 -0.072 0.000 0.779 329 H N -0.553 118.524 119.070 0.012 0.000 2.353 329 H HA -0.076 4.543 4.556 0.104 0.000 0.300 329 H C 2.037 177.383 175.328 0.030 0.000 1.090 329 H CA 1.377 57.428 56.048 0.006 0.000 1.327 329 H CB -0.920 28.830 29.762 -0.019 0.000 1.383 329 H HN -0.099 nan 8.280 nan 0.000 0.508 330 V N -0.279 119.740 119.914 0.174 0.000 2.358 330 V HA -0.225 3.947 4.120 0.087 0.000 0.246 330 V C 2.256 178.405 176.094 0.092 0.000 1.047 330 V CA 1.903 64.278 62.300 0.125 0.000 1.035 330 V CB -0.453 31.447 31.823 0.128 0.000 0.658 330 V HN 0.401 nan 8.190 nan 0.000 0.452 331 S N 0.764 116.512 115.700 0.080 0.000 2.383 331 S HA -0.152 4.369 4.470 0.087 0.000 0.229 331 S C 2.076 176.701 174.600 0.041 0.000 1.030 331 S CA 1.445 59.679 58.200 0.057 0.000 1.002 331 S CB -0.709 62.520 63.200 0.047 0.000 0.829 331 S HN 0.700 nan 8.310 nan 0.000 0.467 332 G N 1.298 110.120 108.800 0.037 0.000 2.418 332 G HA2 -0.146 3.866 3.960 0.087 0.000 0.217 332 G HA3 -0.146 3.866 3.960 0.087 0.000 0.217 332 G C 1.453 176.393 174.900 0.067 0.000 1.158 332 G CA 0.946 46.069 45.100 0.038 0.000 0.771 332 G HN 0.426 nan 8.290 nan 0.000 0.545 333 V N 0.672 120.632 119.914 0.077 0.000 2.287 333 V HA -0.195 3.977 4.120 0.087 0.000 0.248 333 V C 3.047 179.175 176.094 0.057 0.000 1.053 333 V CA 1.586 63.930 62.300 0.074 0.000 1.027 333 V CB -0.567 31.299 31.823 0.072 0.000 0.646 333 V HN 0.247 nan 8.190 nan 0.000 0.447 334 V N 0.421 120.364 119.914 0.048 0.000 2.287 334 V HA -0.314 3.858 4.120 0.087 0.000 0.248 334 V C 2.739 178.852 176.094 0.033 0.000 1.053 334 V CA 2.189 64.509 62.300 0.033 0.000 1.027 334 V CB -1.279 30.564 31.823 0.034 0.000 0.646 334 V HN 0.575 nan 8.190 nan 0.000 0.447 335 A N -0.208 122.631 122.820 0.032 0.000 1.908 335 A HA -0.188 4.184 4.320 0.087 0.000 0.218 335 A C 2.224 179.836 177.584 0.046 0.000 1.181 335 A CA 2.015 54.066 52.037 0.024 0.000 0.627 335 A CB -0.585 18.420 19.000 0.008 0.000 0.818 335 A HN 0.517 nan 8.150 nan 0.000 0.445 336 L N -0.692 120.572 121.223 0.068 0.000 2.012 336 L HA -0.211 4.181 4.340 0.087 0.000 0.210 336 L C 2.534 179.461 176.870 0.095 0.000 1.073 336 L CA 1.417 56.314 54.840 0.094 0.000 0.748 336 L CB -0.616 41.515 42.059 0.120 0.000 0.891 336 L HN 0.387 nan 8.230 nan 0.000 0.431 337 I N -0.695 119.922 120.570 0.078 0.000 2.127 337 I HA -0.312 3.910 4.170 0.087 0.000 0.241 337 I C 2.796 178.985 176.117 0.121 0.000 1.075 337 I CA 1.304 62.653 61.300 0.082 0.000 1.334 337 I CB -0.369 37.649 38.000 0.030 0.000 1.040 337 I HN 0.360 nan 8.210 nan 0.000 0.405 338 Q N 0.478 120.332 119.800 0.091 0.000 2.119 338 Q HA -0.143 4.249 4.340 0.087 0.000 0.201 338 Q C 2.436 178.545 176.000 0.182 0.000 0.972 338 Q CA 1.718 57.597 55.803 0.126 0.000 0.847 338 Q CB -0.431 28.343 28.738 0.062 0.000 0.903 338 Q HN 0.588 nan 8.270 nan 0.000 0.433 339 A N 1.266 124.159 122.820 0.123 0.000 1.877 339 A HA -0.087 4.285 4.320 0.087 0.000 0.216 339 A C 2.354 180.040 177.584 0.171 0.000 1.186 339 A CA 1.942 54.051 52.037 0.120 0.000 0.620 339 A CB -0.684 18.360 19.000 0.072 0.000 0.822 339 A HN 0.366 nan 8.150 nan 0.000 0.443 340 A N -1.882 121.034 122.820 0.160 0.000 1.898 340 A HA -0.085 4.287 4.320 0.087 0.000 0.216 340 A C 2.155 179.843 177.584 0.174 0.000 1.181 340 A CA 1.618 53.740 52.037 0.142 0.000 0.620 340 A CB -0.761 18.316 19.000 0.129 0.000 0.819 340 A HN 0.664 nan 8.150 nan 0.000 0.442 341 Y N -1.590 118.792 120.300 0.136 0.000 2.200 341 Y HA -0.220 4.381 4.550 0.086 0.000 0.290 341 Y C 2.232 178.262 175.900 0.216 0.000 1.137 341 Y CA 1.991 60.215 58.100 0.208 0.000 1.163 341 Y CB -0.483 38.093 38.460 0.192 0.000 0.988 341 Y HN 0.442 nan 8.280 nan 0.000 0.518 342 Y N 0.861 121.281 120.300 0.200 0.000 2.200 342 Y HA -0.282 4.320 4.550 0.086 0.000 0.290 342 Y C 2.708 178.608 175.900 -0.000 0.000 1.137 342 Y CA 2.186 60.346 58.100 0.100 0.000 1.163 342 Y CB -0.592 37.925 38.460 0.096 0.000 0.988 342 Y HN 0.281 nan 8.280 nan 0.000 0.518 343 Q N 0.338 120.227 119.800 0.149 0.000 2.181 343 Q HA -0.261 4.131 4.340 0.087 0.000 0.205 343 Q C 2.208 178.119 176.000 -0.148 0.000 0.980 343 Q CA 2.074 57.900 55.803 0.039 0.000 0.862 343 Q CB -0.128 28.645 28.738 0.058 0.000 0.905 343 Q HN 0.498 nan 8.270 nan 0.000 0.429 344 K N -1.268 118.971 120.400 -0.268 0.000 2.168 344 K HA -0.058 4.314 4.320 0.087 0.000 0.201 344 K C 0.912 177.096 176.600 -0.693 0.000 1.049 344 K CA 0.781 56.746 56.287 -0.536 0.000 0.974 344 K CB 0.194 32.222 32.500 -0.787 0.000 0.792 344 K HN 0.248 nan 8.250 nan 0.000 0.463 345 Y N -0.949 119.119 120.300 -0.386 0.000 2.430 345 Y HA 0.263 4.864 4.550 0.085 0.000 0.248 345 Y C 1.059 176.725 175.900 -0.390 0.000 1.108 345 Y CA 0.095 57.958 58.100 -0.395 0.000 1.264 345 Y CB 1.492 39.616 38.460 -0.561 0.000 1.172 345 Y HN 0.293 nan 8.280 nan 0.000 0.520 346 G N 1.523 110.035 108.800 -0.479 0.000 2.160 346 G HA2 -0.287 3.724 3.960 0.087 0.000 0.251 346 G HA3 -0.287 3.724 3.960 0.087 0.000 0.251 346 G C 0.005 174.599 174.900 -0.510 0.000 1.008 346 G CA 0.701 45.328 45.100 -0.788 0.000 0.724 346 G HN 0.444 nan 8.290 nan 0.000 0.514 347 K N -0.872 119.413 120.400 -0.191 0.000 2.548 347 K HA 0.784 5.156 4.320 0.087 0.000 0.282 347 K C 0.090 176.942 176.600 0.419 0.000 1.006 347 K CA -1.006 55.382 56.287 0.169 0.000 0.892 347 K CB 1.808 34.387 32.500 0.131 0.000 1.499 347 K HN 0.651 nan 8.250 nan 0.000 0.433 348 I N -1.527 119.267 120.570 0.374 0.000 2.947 348 I HA 0.474 4.695 4.170 0.087 0.000 0.314 348 I C -0.581 175.599 176.117 0.105 0.000 1.028 348 I CA -1.501 59.992 61.300 0.321 0.000 1.077 348 I CB 1.094 39.198 38.000 0.172 0.000 1.274 348 I HN 0.457 nan 8.210 nan 0.000 0.485 349 L N 2.432 123.546 121.223 -0.182 0.000 2.418 349 L HA 0.438 4.830 4.340 0.087 0.000 0.265 349 L C -2.074 174.691 176.870 -0.176 0.000 1.143 349 L CA -1.556 53.066 54.840 -0.362 0.000 0.809 349 L CB 0.523 42.246 42.059 -0.561 0.000 1.124 349 L HN 0.459 nan 8.230 nan 0.000 0.456 350 P HA 0.015 nan 4.420 nan 0.000 0.270 350 P C 0.746 177.965 177.300 -0.135 0.000 1.223 350 P CA -0.384 62.636 63.100 -0.134 0.000 0.785 350 P CB 0.640 32.270 31.700 -0.116 0.000 0.923 351 V N 0.638 120.464 119.914 -0.146 0.000 2.295 351 V HA -0.008 4.164 4.120 0.087 0.000 0.246 351 V C 1.364 177.449 176.094 -0.015 0.000 1.049 351 V CA 2.320 64.571 62.300 -0.082 0.000 1.024 351 V CB -1.819 29.935 31.823 -0.116 0.000 0.648 351 V HN 1.104 nan 8.190 nan 0.000 0.447 352 G N 0.160 108.964 108.800 0.006 0.000 2.728 352 G HA2 -0.069 3.943 3.960 0.087 0.000 0.294 352 G HA3 -0.069 3.943 3.960 0.087 0.000 0.294 352 G C -0.133 174.893 174.900 0.211 0.000 1.342 352 G CA -0.110 45.031 45.100 0.068 0.000 0.866 352 G HN 0.997 nan 8.290 nan 0.000 0.534 353 T N -2.985 111.678 114.554 0.182 0.000 2.907 353 T HA 0.629 5.031 4.350 0.087 0.000 0.290 353 T C 1.060 175.946 174.700 0.310 0.000 1.066 353 T CA 0.462 62.709 62.100 0.246 0.000 1.012 353 T CB 1.818 70.809 68.868 0.205 0.000 1.184 353 T HN 1.603 nan 8.240 nan 0.000 0.522 354 F N 1.051 121.117 119.950 0.195 0.000 2.161 354 F HA -0.071 4.508 4.527 0.087 0.000 0.300 354 F C 1.685 177.594 175.800 0.182 0.000 1.089 354 F CA 1.754 59.880 58.000 0.210 0.000 1.282 354 F CB -0.233 38.803 39.000 0.061 0.000 1.010 354 F HN 0.590 nan 8.300 nan 0.000 0.485 355 D N -0.121 120.390 120.400 0.185 0.000 2.355 355 D HA -0.087 4.605 4.640 0.087 0.000 0.218 355 D C 0.197 176.530 176.300 0.056 0.000 1.004 355 D CA 0.419 54.467 54.000 0.079 0.000 0.880 355 D CB -0.500 40.388 40.800 0.146 0.000 0.911 355 D HN 0.299 nan 8.370 nan 0.000 0.528 356 D N 1.165 121.622 120.400 0.095 0.000 2.417 356 D HA -0.003 4.689 4.640 0.087 0.000 0.250 356 D C 1.023 177.347 176.300 0.039 0.000 1.166 356 D CA -0.058 53.975 54.000 0.056 0.000 0.881 356 D CB 0.571 41.384 40.800 0.022 0.000 1.164 356 D HN 0.184 nan 8.370 nan 0.000 0.467 357 I N 0.729 121.297 120.570 -0.003 0.000 3.707 357 I HA 0.220 4.442 4.170 0.087 0.000 0.330 357 I C 0.197 176.293 176.117 -0.035 0.000 1.572 357 I CA -0.692 60.589 61.300 -0.032 0.000 1.104 357 I CB 0.169 38.169 38.000 0.001 0.000 1.240 357 I HN 0.114 nan 8.210 nan 0.000 0.475 358 S N 1.138 116.812 115.700 -0.044 0.000 2.730 358 S HA 0.454 4.976 4.470 0.087 0.000 0.284 358 S C 0.675 175.235 174.600 -0.067 0.000 1.153 358 S CA -0.717 57.457 58.200 -0.042 0.000 0.995 358 S CB 1.527 64.707 63.200 -0.034 0.000 1.058 358 S HN 0.487 nan 8.310 nan 0.000 0.552 359 K N 0.130 120.499 120.400 -0.053 0.000 2.500 359 K HA 0.279 4.650 4.320 0.087 0.000 0.206 359 K C -0.136 176.417 176.600 -0.079 0.000 1.034 359 K CA -0.397 55.853 56.287 -0.061 0.000 1.179 359 K CB -0.329 32.154 32.500 -0.028 0.000 0.884 359 K HN 0.348 nan 8.250 nan 0.000 0.493 360 N N 1.628 120.276 118.700 -0.086 0.000 2.280 360 N HA -0.016 4.776 4.740 0.087 0.000 0.192 360 N C 0.056 175.479 175.510 -0.145 0.000 1.109 360 N CA 0.586 53.575 53.050 -0.102 0.000 0.855 360 N CB 0.904 39.350 38.487 -0.069 0.000 0.974 360 N HN 0.497 nan 8.380 nan 0.000 0.482 361 T N -4.398 110.063 114.554 -0.154 0.000 2.864 361 T HA 0.370 4.772 4.350 0.087 0.000 0.299 361 T C 1.191 175.777 174.700 -0.190 0.000 1.166 361 T CA -0.712 61.288 62.100 -0.166 0.000 1.007 361 T CB 1.534 70.334 68.868 -0.113 0.000 1.219 361 T HN -0.281 nan 8.240 nan 0.000 0.506 362 V N 1.329 121.138 119.914 -0.175 0.000 2.295 362 V HA -0.140 4.032 4.120 0.087 0.000 0.246 362 V C 2.949 178.919 176.094 -0.207 0.000 1.049 362 V CA 1.907 64.112 62.300 -0.159 0.000 1.024 362 V CB -0.876 30.886 31.823 -0.103 0.000 0.648 362 V HN 0.840 nan 8.190 nan 0.000 0.447 363 R N 0.016 120.379 120.500 -0.228 0.000 2.092 363 R HA -0.075 4.317 4.340 0.087 0.000 0.231 363 R C 2.478 178.233 176.300 -0.909 0.000 1.119 363 R CA 1.348 57.174 56.100 -0.457 0.000 0.970 363 R CB -0.828 29.342 30.300 -0.217 0.000 0.864 363 R HN 0.597 nan 8.270 nan 0.000 0.440 364 G N 1.282 109.789 108.800 -0.487 0.000 2.446 364 G HA2 -0.245 3.767 3.960 0.087 0.000 0.217 364 G HA3 -0.245 3.767 3.960 0.087 0.000 0.217 364 G C 1.439 176.141 174.900 -0.331 0.000 1.168 364 G CA 0.720 45.597 45.100 -0.373 0.000 0.771 364 G HN 0.159 nan 8.290 nan 0.000 0.551 365 I N 0.417 120.837 120.570 -0.251 0.000 2.163 365 I HA -0.165 4.057 4.170 0.087 0.000 0.243 365 I C 2.760 178.779 176.117 -0.163 0.000 1.085 365 I CA 0.738 61.941 61.300 -0.163 0.000 1.347 365 I CB -0.238 37.691 38.000 -0.119 0.000 1.044 365 I HN 0.136 nan 8.210 nan 0.000 0.408 366 L N -0.201 120.886 121.223 -0.225 0.000 2.042 366 L HA -0.262 4.130 4.340 0.087 0.000 0.210 366 L C 2.758 179.581 176.870 -0.078 0.000 1.076 366 L CA 1.283 56.043 54.840 -0.134 0.000 0.749 366 L CB -0.974 41.016 42.059 -0.116 0.000 0.893 366 L HN 0.370 nan 8.230 nan 0.000 0.432 367 H N -0.072 118.851 119.070 -0.246 0.000 2.357 367 H HA -0.077 4.529 4.556 0.083 0.000 0.301 367 H C 2.163 177.343 175.328 -0.246 0.000 1.082 367 H CA 1.659 57.430 56.048 -0.462 0.000 1.342 367 H CB -0.325 28.759 29.762 -1.130 0.000 1.389 367 H HN 0.491 nan 8.280 nan 0.000 0.511 368 I N -0.340 120.191 120.570 -0.065 0.000 3.419 368 I HA 0.015 4.237 4.170 0.087 0.000 0.286 368 I C 1.549 177.665 176.117 -0.001 0.000 1.268 368 I CA 1.357 62.644 61.300 -0.022 0.000 1.414 368 I CB -0.122 37.857 38.000 -0.035 0.000 1.074 368 I HN 0.083 nan 8.210 nan 0.000 0.457 369 T N -1.235 113.315 114.554 -0.007 0.000 3.040 369 T HA 0.502 4.904 4.350 0.087 0.000 0.250 369 T C 0.996 175.709 174.700 0.021 0.000 1.058 369 T CA 0.156 62.259 62.100 0.004 0.000 0.988 369 T CB -0.162 68.704 68.868 -0.003 0.000 0.993 369 T HN 0.345 nan 8.240 nan 0.000 0.519 370 A N 1.865 124.710 122.820 0.042 0.000 2.466 370 A HA 0.350 4.722 4.320 0.087 0.000 0.238 370 A C 0.259 177.866 177.584 0.039 0.000 1.074 370 A CA -0.340 51.733 52.037 0.060 0.000 0.774 370 A CB -0.141 18.928 19.000 0.116 0.000 1.015 370 A HN 0.375 nan 8.150 nan 0.000 0.498 371 D N 0.975 121.386 120.400 0.019 0.000 2.338 371 D HA 0.166 4.858 4.640 0.087 0.000 0.255 371 D C -0.698 175.576 176.300 -0.044 0.000 1.237 371 D CA -0.049 53.941 54.000 -0.016 0.000 0.883 371 D CB 0.585 41.369 40.800 -0.026 0.000 1.087 371 D HN 0.416 nan 8.370 nan 0.000 0.485 372 D N 4.653 125.029 120.400 -0.040 0.000 2.435 372 D HA 0.110 4.802 4.640 0.087 0.000 0.230 372 D C -0.077 176.129 176.300 -0.157 0.000 1.215 372 D CA -0.224 53.741 54.000 -0.058 0.000 0.947 372 D CB -0.112 40.684 40.800 -0.006 0.000 1.048 372 D HN 0.381 nan 8.370 nan 0.000 0.512 373 L N 2.371 123.400 121.223 -0.323 0.000 2.469 373 L HA 0.643 5.034 4.340 0.087 0.000 0.253 373 L C 1.618 178.206 176.870 -0.471 0.000 1.143 373 L CA -0.397 54.104 54.840 -0.564 0.000 0.804 373 L CB 0.595 41.974 42.059 -1.133 0.000 1.214 373 L HN 0.589 nan 8.230 nan 0.000 0.476 374 G N 0.545 109.134 108.800 -0.352 0.000 2.645 374 G HA2 -0.192 3.820 3.960 0.087 0.000 0.246 374 G HA3 -0.192 3.820 3.960 0.087 0.000 0.246 374 G C -2.680 172.193 174.900 -0.044 0.000 1.322 374 G CA -1.019 44.058 45.100 -0.038 0.000 0.898 374 G HN 0.468 nan 8.290 nan 0.000 0.573 375 P HA 0.296 nan 4.420 nan 0.000 0.265 375 P C 0.637 177.925 177.300 -0.020 0.000 1.187 375 P CA 0.407 63.498 63.100 -0.016 0.000 0.766 375 P CB 0.209 31.902 31.700 -0.012 0.000 0.820 376 T N 2.341 116.890 114.554 -0.007 0.000 2.934 376 T HA 0.377 4.779 4.350 0.087 0.000 0.306 376 T C 0.720 175.437 174.700 0.028 0.000 1.042 376 T CA 1.354 63.457 62.100 0.005 0.000 1.145 376 T CB -0.350 68.525 68.868 0.012 0.000 0.982 376 T HN 0.878 nan 8.240 nan 0.000 0.544 377 G N 2.294 111.122 108.800 0.048 0.000 2.698 377 G HA2 -0.199 3.813 3.960 0.087 0.000 0.225 377 G HA3 -0.199 3.813 3.960 0.087 0.000 0.225 377 G C -0.532 174.405 174.900 0.062 0.000 1.345 377 G CA -0.361 44.795 45.100 0.094 0.000 0.871 377 G HN 0.945 nan 8.290 nan 0.000 0.540 378 W N 2.138 123.337 121.300 -0.169 0.000 2.264 378 W HA 0.466 5.181 4.660 0.093 0.000 0.331 378 W C 0.622 177.052 176.519 -0.148 0.000 1.364 378 W CA 1.031 58.164 57.345 -0.354 0.000 1.253 378 W CB 0.297 29.318 29.460 -0.732 0.000 1.215 378 W HN 0.948 nan 8.180 nan 0.000 0.561 379 D N 2.648 122.456 120.400 -0.986 0.000 2.570 379 D HA 0.509 5.201 4.640 0.087 0.000 0.244 379 D C 0.151 175.607 176.300 -1.407 0.000 1.178 379 D CA -0.399 53.079 54.000 -0.870 0.000 0.881 379 D CB 1.290 41.891 40.800 -0.331 0.000 1.453 379 D HN 0.341 nan 8.370 nan 0.000 0.447 380 A N 0.332 122.623 122.820 -0.882 0.000 2.168 380 A HA -0.064 4.307 4.320 0.087 0.000 0.215 380 A C 1.146 178.474 177.584 -0.427 0.000 1.152 380 A CA 1.210 52.886 52.037 -0.602 0.000 0.716 380 A CB -0.506 18.360 19.000 -0.224 0.000 0.794 380 A HN 0.588 nan 8.150 nan 0.000 0.465 381 D N -1.403 118.735 120.400 -0.436 0.000 2.214 381 D HA 0.003 4.695 4.640 0.087 0.000 0.217 381 D C 1.141 177.093 176.300 -0.580 0.000 0.973 381 D CA 1.253 54.950 54.000 -0.504 0.000 0.880 381 D CB -0.324 40.103 40.800 -0.622 0.000 1.031 381 D HN 0.582 nan 8.370 nan 0.000 0.468 382 Y N 0.640 120.772 120.300 -0.281 0.000 2.482 382 Y HA 0.295 4.899 4.550 0.090 0.000 0.270 382 Y C 1.775 177.536 175.900 -0.231 0.000 1.152 382 Y CA 0.217 58.193 58.100 -0.207 0.000 1.292 382 Y CB 0.368 38.732 38.460 -0.160 0.000 1.070 382 Y HN 0.039 nan 8.280 nan 0.000 0.528 383 G N 0.464 109.040 108.800 -0.373 0.000 2.547 383 G HA2 -0.398 3.614 3.960 0.087 0.000 0.271 383 G HA3 -0.398 3.614 3.960 0.087 0.000 0.271 383 G C 0.482 175.153 174.900 -0.382 0.000 1.209 383 G CA 0.548 45.361 45.100 -0.477 0.000 0.959 383 G HN 0.349 nan 8.290 nan 0.000 0.563 384 Y N 2.303 122.642 120.300 0.064 0.000 2.571 384 Y HA 0.335 4.933 4.550 0.081 0.000 0.294 384 Y C 2.041 177.965 175.900 0.041 0.000 1.141 384 Y CA 2.070 60.215 58.100 0.076 0.000 1.308 384 Y CB -0.059 38.446 38.460 0.075 0.000 1.002 384 Y HN 1.531 nan 8.280 nan 0.000 0.551 385 G N -0.975 107.934 108.800 0.182 0.000 2.346 385 G HA2 0.019 4.031 3.960 0.087 0.000 0.294 385 G HA3 0.019 4.031 3.960 0.087 0.000 0.294 385 G C -1.779 173.196 174.900 0.125 0.000 1.294 385 G CA -0.942 44.224 45.100 0.111 0.000 0.962 385 G HN -0.189 nan 8.290 nan 0.000 0.508 386 V N 1.473 121.431 119.914 0.073 0.000 2.432 386 V HA 0.463 4.635 4.120 0.087 0.000 0.271 386 V C 1.393 177.526 176.094 0.065 0.000 1.046 386 V CA 0.030 62.374 62.300 0.074 0.000 0.945 386 V CB 0.797 32.648 31.823 0.046 0.000 0.992 386 V HN 1.531 nan 8.190 nan 0.000 0.471 387 V N 4.126 124.085 119.914 0.075 0.000 2.788 387 V HA 0.353 4.524 4.120 0.087 0.000 0.307 387 V C 0.245 176.365 176.094 0.043 0.000 1.069 387 V CA -0.273 62.067 62.300 0.066 0.000 1.173 387 V CB 0.001 31.871 31.823 0.078 0.000 0.925 387 V HN 0.888 nan 8.190 nan 0.000 0.492 388 R N 3.182 123.702 120.500 0.033 0.000 2.468 388 R HA 0.609 5.001 4.340 0.087 0.000 0.302 388 R C 0.869 177.178 176.300 0.015 0.000 1.041 388 R CA -0.034 56.077 56.100 0.018 0.000 0.899 388 R CB 1.723 32.029 30.300 0.010 0.000 1.167 388 R HN 0.944 nan 8.270 nan 0.000 0.483 389 A N 2.696 125.525 122.820 0.014 0.000 1.865 389 A HA -0.196 4.176 4.320 0.087 0.000 0.217 389 A C 2.138 179.724 177.584 0.004 0.000 1.191 389 A CA 2.108 54.155 52.037 0.018 0.000 0.623 389 A CB -0.428 18.585 19.000 0.023 0.000 0.826 389 A HN 0.768 nan 8.150 nan 0.000 0.444 390 A N -0.388 122.419 122.820 -0.023 0.000 1.892 390 A HA -0.127 4.245 4.320 0.087 0.000 0.218 390 A C 2.215 179.796 177.584 -0.005 0.000 1.188 390 A CA 1.728 53.749 52.037 -0.026 0.000 0.631 390 A CB -0.691 18.280 19.000 -0.050 0.000 0.822 390 A HN 0.493 nan 8.150 nan 0.000 0.447 391 L N -1.090 120.131 121.223 -0.004 0.000 2.093 391 L HA -0.151 4.241 4.340 0.087 0.000 0.208 391 L C 3.101 179.977 176.870 0.009 0.000 1.085 391 L CA 0.891 55.733 54.840 0.003 0.000 0.755 391 L CB -0.536 41.523 42.059 0.001 0.000 0.904 391 L HN 0.456 nan 8.230 nan 0.000 0.435 392 A N -0.334 122.492 122.820 0.010 0.000 1.902 392 A HA -0.151 4.221 4.320 0.087 0.000 0.217 392 A C 2.328 179.929 177.584 0.029 0.000 1.181 392 A CA 1.761 53.804 52.037 0.010 0.000 0.623 392 A CB -0.777 18.228 19.000 0.009 0.000 0.818 392 A HN 0.185 nan 8.150 nan 0.000 0.443 393 V N 0.015 119.952 119.914 0.039 0.000 2.358 393 V HA -0.289 3.883 4.120 0.087 0.000 0.246 393 V C 2.722 178.856 176.094 0.067 0.000 1.047 393 V CA 2.228 64.566 62.300 0.064 0.000 1.035 393 V CB -0.734 31.126 31.823 0.062 0.000 0.658 393 V HN 0.791 nan 8.190 nan 0.000 0.452 394 Q N 0.027 119.854 119.800 0.043 0.000 2.096 394 Q HA -0.235 4.157 4.340 0.087 0.000 0.204 394 Q C 2.210 178.243 176.000 0.055 0.000 0.982 394 Q CA 2.105 57.933 55.803 0.041 0.000 0.850 394 Q CB -0.260 28.492 28.738 0.023 0.000 0.901 394 Q HN 0.633 nan 8.270 nan 0.000 0.422 395 A N 0.630 123.477 122.820 0.045 0.000 1.898 395 A HA -0.065 4.307 4.320 0.087 0.000 0.216 395 A C 2.272 179.903 177.584 0.077 0.000 1.181 395 A CA 1.535 53.598 52.037 0.043 0.000 0.620 395 A CB -0.890 18.117 19.000 0.013 0.000 0.819 395 A HN 0.560 nan 8.150 nan 0.000 0.442 396 A N -0.469 122.412 122.820 0.101 0.000 1.933 396 A HA 0.034 4.406 4.320 0.087 0.000 0.218 396 A C 1.960 179.756 177.584 0.353 0.000 1.175 396 A CA 1.425 53.577 52.037 0.193 0.000 0.628 396 A CB -0.431 18.689 19.000 0.201 0.000 0.814 396 A HN 0.466 nan 8.150 nan 0.000 0.444 397 L N -0.997 120.373 121.223 0.245 0.000 2.567 397 L HA 0.191 4.583 4.340 0.087 0.000 0.225 397 L C 1.517 178.492 176.870 0.177 0.000 1.119 397 L CA -0.069 54.905 54.840 0.224 0.000 0.871 397 L CB -0.292 41.827 42.059 0.099 0.000 1.036 397 L HN 0.418 nan 8.230 nan 0.000 0.459 398 G N 0.000 108.886 108.800 0.144 0.000 5.446 398 G HA2 0.000 4.012 3.960 0.087 0.000 0.244 398 G HA3 0.000 4.012 3.960 0.087 0.000 0.244 398 G CA 0.000 45.159 45.100 0.099 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925