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 3jtk_1_A DATA FIRST_RESID 115 DATA SEQUENCE RSYQFWDTQP VPKLGEVVNT HGPVEPDKDN IRQEPYTLPQ GFTWDALDLG DATA SEQUENCE DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP GWLPQWHCGV DATA SEQUENCE RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL RSKRVAPVLI DATA SEQUENCE REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR KLIEVKFSHL DATA SEQUENCE SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT RYLKQFHLTP DATA SEQUENCE VMSQEEVEHW FYPQENIIDT FVVENANGEV TDFLSFYTLP STIMNHPTHK DATA SEQUENCE SLKAAYSFYN VHTQTPLLDL MSDALVLAKM KGFDVFNALD LMENKTFLEK DATA SEQUENCE LKFGIGDGNL QYYLYNWKCP SMGAEKVGLV LQ 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.253 176.300 -0.078 0.000 0.893 115 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 115 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 116 S N -0.392 115.209 115.700 -0.165 0.000 2.632 116 S HA 0.809 5.277 4.470 -0.003 0.000 0.289 116 S C -1.310 173.150 174.600 -0.232 0.000 1.115 116 S CA -0.532 57.622 58.200 -0.076 0.000 0.889 116 S CB 1.975 65.175 63.200 0.001 0.000 1.116 116 S HN 0.487 nan 8.310 nan 0.000 0.486 117 Y N 1.024 121.388 120.300 0.106 0.000 2.526 117 Y HA 0.396 4.944 4.550 -0.003 0.000 0.328 117 Y C 1.472 177.451 175.900 0.132 0.000 0.995 117 Y CA -0.742 57.454 58.100 0.160 0.000 1.304 117 Y CB 1.502 40.108 38.460 0.244 0.000 1.096 117 Y HN 0.935 nan 8.280 nan 0.000 0.499 118 Q N 1.973 121.898 119.800 0.209 0.000 2.133 118 Q HA -0.248 4.090 4.340 -0.003 0.000 0.208 118 Q C 1.283 177.382 176.000 0.166 0.000 0.991 118 Q CA 2.404 58.297 55.803 0.150 0.000 0.867 118 Q CB -0.014 28.792 28.738 0.113 0.000 0.911 118 Q HN 0.778 nan 8.270 nan 0.000 0.417 119 F N -1.266 118.704 119.950 0.034 0.000 2.188 119 F HA 0.041 4.566 4.527 -0.003 0.000 0.289 119 F C 1.261 176.968 175.800 -0.155 0.000 1.082 119 F CA 0.789 58.706 58.000 -0.138 0.000 1.282 119 F CB -0.612 38.204 39.000 -0.307 0.000 1.060 119 F HN 0.094 nan 8.300 nan 0.000 0.493 120 W N 1.324 122.561 121.300 -0.104 0.000 2.465 120 W HA -0.134 4.527 4.660 0.001 0.000 0.268 120 W C 1.871 178.260 176.519 -0.217 0.000 1.242 120 W CA 0.905 58.075 57.345 -0.292 0.000 1.248 120 W CB -0.350 28.984 29.460 -0.210 0.000 1.118 120 W HN -0.005 nan 8.180 nan 0.000 0.587 121 D N -0.864 119.605 120.400 0.114 0.000 2.309 121 D HA -0.134 4.505 4.640 -0.003 0.000 0.212 121 D C 2.159 178.441 176.300 -0.029 0.000 0.968 121 D CA 1.861 55.903 54.000 0.069 0.000 0.882 121 D CB -0.612 40.254 40.800 0.110 0.000 0.918 121 D HN 0.240 nan 8.370 nan 0.000 0.503 122 T N -2.534 111.935 114.554 -0.142 0.000 3.100 122 T HA 0.027 4.376 4.350 -0.003 0.000 0.253 122 T C 0.896 175.481 174.700 -0.191 0.000 1.118 122 T CA -0.120 61.885 62.100 -0.159 0.000 1.058 122 T CB 0.382 69.143 68.868 -0.179 0.000 0.953 122 T HN -0.166 nan 8.240 nan 0.000 0.515 123 Q N 2.193 121.851 119.800 -0.237 0.000 2.214 123 Q HA 0.340 4.678 4.340 -0.003 0.000 0.251 123 Q C -2.538 173.397 176.000 -0.108 0.000 0.936 123 Q CA -2.696 53.000 55.803 -0.178 0.000 0.894 123 Q CB 1.282 29.906 28.738 -0.190 0.000 1.252 123 Q HN 0.160 nan 8.270 nan 0.000 0.448 124 P HA 0.035 nan 4.420 nan 0.000 0.235 124 P C -0.526 176.635 177.300 -0.232 0.000 1.765 124 P CA 0.171 63.143 63.100 -0.212 0.000 1.034 124 P CB -0.320 31.236 31.700 -0.240 0.000 1.984 125 V N -0.927 118.928 119.914 -0.098 0.000 2.962 125 V HA 0.737 4.856 4.120 -0.003 0.000 0.313 125 V C -2.878 173.196 176.094 -0.033 0.000 1.099 125 V CA -3.147 59.129 62.300 -0.040 0.000 0.971 125 V CB 1.611 33.449 31.823 0.026 0.000 1.028 125 V HN -0.092 nan 8.190 nan 0.000 0.430 126 P HA 0.422 nan 4.420 nan 0.000 0.272 126 P C -0.152 177.132 177.300 -0.025 0.000 1.230 126 P CA 0.095 63.176 63.100 -0.033 0.000 0.788 126 P CB 0.236 31.915 31.700 -0.035 0.000 0.949 127 K N 2.153 122.544 120.400 -0.015 0.000 2.295 127 K HA 0.215 4.533 4.320 -0.003 0.000 0.270 127 K C 0.257 176.860 176.600 0.005 0.000 1.011 127 K CA -0.477 55.813 56.287 0.004 0.000 0.953 127 K CB -0.526 31.986 32.500 0.019 0.000 0.956 127 K HN 0.505 nan 8.250 nan 0.000 0.477 128 L N 1.456 122.692 121.223 0.023 0.000 2.485 128 L HA 0.327 4.666 4.340 -0.003 0.000 0.275 128 L C 1.809 178.703 176.870 0.039 0.000 1.207 128 L CA 1.545 56.407 54.840 0.037 0.000 0.855 128 L CB 0.653 42.762 42.059 0.084 0.000 1.114 128 L HN 1.178 nan 8.230 nan 0.000 0.485 129 G N 1.679 110.495 108.800 0.026 0.000 2.299 129 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.237 129 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.237 129 G C 0.204 175.108 174.900 0.006 0.000 1.027 129 G CA 0.234 45.346 45.100 0.020 0.000 0.619 129 G HN 0.756 nan 8.290 nan 0.000 0.513 130 E N 0.974 121.175 120.200 0.000 0.000 2.373 130 E HA 0.509 4.858 4.350 -0.003 0.000 0.267 130 E C -0.018 176.568 176.600 -0.024 0.000 1.032 130 E CA -0.585 55.807 56.400 -0.013 0.000 0.889 130 E CB 1.624 31.313 29.700 -0.017 0.000 0.984 130 E HN 0.275 nan 8.360 nan 0.000 0.425 131 V N 3.949 123.845 119.914 -0.030 0.000 2.465 131 V HA 0.171 4.289 4.120 -0.003 0.000 0.279 131 V C -0.086 175.971 176.094 -0.062 0.000 1.045 131 V CA -0.844 61.431 62.300 -0.041 0.000 0.938 131 V CB 1.367 33.169 31.823 -0.036 0.000 0.986 131 V HN 0.585 nan 8.190 nan 0.000 0.467 132 V N 4.780 124.644 119.914 -0.084 0.000 2.394 132 V HA 0.342 4.460 4.120 -0.003 0.000 0.282 132 V C 0.451 176.451 176.094 -0.156 0.000 1.031 132 V CA -0.372 61.853 62.300 -0.125 0.000 0.881 132 V CB 1.280 33.013 31.823 -0.149 0.000 0.982 132 V HN 0.972 nan 8.190 nan 0.000 0.451 133 N N 1.672 120.284 118.700 -0.147 0.000 2.200 133 N HA 0.133 4.871 4.740 -0.003 0.000 0.224 133 N C 0.200 175.627 175.510 -0.139 0.000 1.179 133 N CA -0.046 52.924 53.050 -0.134 0.000 0.877 133 N CB 0.926 39.364 38.487 -0.081 0.000 1.072 133 N HN 0.845 nan 8.380 nan 0.000 0.519 134 T N -2.618 111.809 114.554 -0.212 0.000 2.907 134 T HA 0.396 4.745 4.350 -0.003 0.000 0.290 134 T C -0.935 173.549 174.700 -0.361 0.000 1.066 134 T CA -0.716 61.287 62.100 -0.163 0.000 1.012 134 T CB 1.795 70.581 68.868 -0.137 0.000 1.184 134 T HN -0.035 nan 8.240 nan 0.000 0.522 135 H N -0.423 118.519 119.070 -0.214 0.000 2.823 135 H HA 0.630 5.184 4.556 -0.004 0.000 0.332 135 H C 0.144 175.211 175.328 -0.436 0.000 0.980 135 H CA -0.823 55.074 56.048 -0.251 0.000 1.286 135 H CB 1.457 31.170 29.762 -0.080 0.000 1.541 135 H HN 1.254 nan 8.280 nan 0.000 0.521 136 G N 3.245 111.507 108.800 -0.897 0.000 2.320 136 G HA2 0.062 4.020 3.960 -0.003 0.000 0.297 136 G HA3 0.062 4.020 3.960 -0.003 0.000 0.297 136 G C -3.330 170.772 174.900 -1.330 0.000 1.344 136 G CA -1.045 43.313 45.100 -1.238 0.000 0.851 136 G HN 0.222 nan 8.290 nan 0.000 0.567 137 P HA 0.281 nan 4.420 nan 0.000 0.271 137 P C 1.108 178.282 177.300 -0.209 0.000 1.218 137 P CA -0.167 62.772 63.100 -0.267 0.000 0.780 137 P CB 1.572 33.270 31.700 -0.003 0.000 0.901 138 V N 1.533 121.378 119.914 -0.115 0.000 2.453 138 V HA -0.139 3.979 4.120 -0.003 0.000 0.247 138 V C 1.303 177.349 176.094 -0.079 0.000 1.048 138 V CA 1.838 64.075 62.300 -0.106 0.000 1.049 138 V CB -1.006 30.763 31.823 -0.091 0.000 0.672 138 V HN 0.709 nan 8.190 nan 0.000 0.457 139 E N -0.180 119.990 120.200 -0.050 0.000 2.393 139 E HA 0.509 4.857 4.350 -0.003 0.000 0.273 139 E C -3.096 173.473 176.600 -0.052 0.000 0.918 139 E CA -2.440 53.933 56.400 -0.046 0.000 0.773 139 E CB 1.894 31.577 29.700 -0.029 0.000 1.275 139 E HN 0.023 nan 8.360 nan 0.000 0.451 140 P HA 0.122 nan 4.420 nan 0.000 0.274 140 P C -0.869 176.281 177.300 -0.251 0.000 1.256 140 P CA -0.385 62.639 63.100 -0.126 0.000 0.795 140 P CB 0.327 31.959 31.700 -0.113 0.000 1.038 141 D N 0.697 120.850 120.400 -0.412 0.000 2.488 141 D HA 0.025 4.663 4.640 -0.003 0.000 0.238 141 D C 0.218 176.083 176.300 -0.725 0.000 1.138 141 D CA 0.543 53.943 54.000 -1.001 0.000 0.873 141 D CB 0.185 40.392 40.800 -0.987 0.000 1.183 141 D HN 0.199 nan 8.370 nan 0.000 0.458 142 K N 1.512 121.429 120.400 -0.804 0.000 2.298 142 K HA 0.079 4.397 4.320 -0.003 0.000 0.280 142 K C 0.459 176.978 176.600 -0.136 0.000 1.032 142 K CA -0.400 55.729 56.287 -0.263 0.000 0.958 142 K CB 0.766 33.226 32.500 -0.066 0.000 0.978 142 K HN 0.377 nan 8.250 nan 0.000 0.472 143 D N 0.505 120.867 120.400 -0.063 0.000 2.346 143 D HA -0.045 4.593 4.640 -0.003 0.000 0.206 143 D C -0.509 175.811 176.300 0.033 0.000 1.001 143 D CA 0.290 54.283 54.000 -0.011 0.000 0.871 143 D CB 0.079 40.864 40.800 -0.024 0.000 0.943 143 D HN 0.310 nan 8.370 nan 0.000 0.518 144 N N 0.004 118.728 118.700 0.041 0.000 2.295 144 N HA 0.429 5.167 4.740 -0.003 0.000 0.293 144 N C -1.249 174.308 175.510 0.079 0.000 1.040 144 N CA -0.605 52.476 53.050 0.051 0.000 0.840 144 N CB 2.259 40.766 38.487 0.034 0.000 1.468 144 N HN -0.093 nan 8.380 nan 0.000 0.478 145 I N 0.586 121.209 120.570 0.088 0.000 2.509 145 I HA 0.378 4.547 4.170 -0.003 0.000 0.293 145 I C 0.645 176.798 176.117 0.060 0.000 1.020 145 I CA -0.734 60.633 61.300 0.113 0.000 1.088 145 I CB 1.617 39.707 38.000 0.150 0.000 1.267 145 I HN 0.498 nan 8.210 nan 0.000 0.430 146 R N 4.282 124.809 120.500 0.046 0.000 2.485 146 R HA -0.077 4.261 4.340 -0.003 0.000 0.304 146 R C 0.775 177.042 176.300 -0.055 0.000 0.934 146 R CA 0.646 56.727 56.100 -0.031 0.000 1.102 146 R CB 0.522 30.759 30.300 -0.106 0.000 0.906 146 R HN 0.638 nan 8.270 nan 0.000 0.407 147 Q N 2.078 121.845 119.800 -0.055 0.000 2.302 147 Q HA -0.054 4.285 4.340 -0.003 0.000 0.202 147 Q C -0.324 175.628 176.000 -0.079 0.000 0.936 147 Q CA 0.893 56.666 55.803 -0.051 0.000 0.886 147 Q CB 0.422 29.142 28.738 -0.029 0.000 0.986 147 Q HN 0.593 nan 8.270 nan 0.000 0.487 148 E N 1.218 121.352 120.200 -0.110 0.000 2.216 148 E HA 0.215 4.563 4.350 -0.003 0.000 0.279 148 E C -2.454 174.032 176.600 -0.190 0.000 0.997 148 E CA -2.325 54.009 56.400 -0.111 0.000 0.817 148 E CB 0.733 30.384 29.700 -0.081 0.000 1.096 148 E HN -0.069 nan 8.360 nan 0.000 0.393 149 P HA -0.046 nan 4.420 nan 0.000 0.269 149 P C -0.849 176.425 177.300 -0.043 0.000 1.215 149 P CA 0.099 63.097 63.100 -0.170 0.000 0.780 149 P CB 0.253 31.864 31.700 -0.148 0.000 0.898 150 Y N -0.145 120.213 120.300 0.097 0.000 2.480 150 Y HA 0.047 4.595 4.550 -0.002 0.000 0.338 150 Y C 1.548 177.679 175.900 0.385 0.000 1.220 150 Y CA 0.589 58.814 58.100 0.208 0.000 1.430 150 Y CB -0.058 38.507 38.460 0.175 0.000 1.311 150 Y HN 0.212 nan 8.280 nan 0.000 0.575 151 T N 5.021 119.811 114.554 0.393 0.000 2.870 151 T HA 0.268 4.616 4.350 -0.003 0.000 0.300 151 T C 0.074 174.883 174.700 0.182 0.000 0.989 151 T CA -0.403 61.852 62.100 0.259 0.000 1.139 151 T CB 0.024 68.990 68.868 0.163 0.000 0.920 151 T HN 0.341 nan 8.240 nan 0.000 0.537 152 L N 4.633 125.877 121.223 0.036 0.000 2.416 152 L HA 0.422 4.760 4.340 -0.003 0.000 0.262 152 L C -1.812 175.060 176.870 0.003 0.000 1.093 152 L CA -2.439 52.338 54.840 -0.105 0.000 0.801 152 L CB 0.447 42.283 42.059 -0.371 0.000 1.191 152 L HN 0.394 nan 8.230 nan 0.000 0.459 153 P HA -0.047 nan 4.420 nan 0.000 0.268 153 P C -0.974 176.442 177.300 0.194 0.000 1.208 153 P CA -0.224 62.953 63.100 0.129 0.000 0.777 153 P CB 0.322 32.119 31.700 0.161 0.000 0.875 154 Q N 1.373 121.228 119.800 0.091 0.000 2.283 154 Q HA 0.148 4.486 4.340 -0.003 0.000 0.301 154 Q C 1.030 176.957 176.000 -0.122 0.000 1.063 154 Q CA 1.302 57.105 55.803 0.001 0.000 0.952 154 Q CB -0.540 28.189 28.738 -0.014 0.000 1.166 154 Q HN 0.827 nan 8.270 nan 0.000 0.381 155 G N 2.997 111.661 108.800 -0.226 0.000 2.175 155 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.244 155 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.244 155 G C -0.446 174.005 174.900 -0.748 0.000 0.982 155 G CA -0.004 44.803 45.100 -0.487 0.000 0.641 155 G HN 0.539 nan 8.290 nan 0.000 0.527 156 F N 0.062 119.945 119.950 -0.112 0.000 2.561 156 F HA 0.811 5.337 4.527 -0.002 0.000 0.321 156 F C 0.417 176.093 175.800 -0.207 0.000 1.065 156 F CA -0.359 57.544 58.000 -0.161 0.000 0.934 156 F CB 2.534 41.411 39.000 -0.205 0.000 1.215 156 F HN 0.062 nan 8.300 nan 0.000 0.471 157 T N 0.734 115.272 114.554 -0.028 0.000 2.916 157 T HA 0.408 4.757 4.350 -0.003 0.000 0.305 157 T C -1.528 173.101 174.700 -0.118 0.000 1.119 157 T CA -0.650 61.392 62.100 -0.097 0.000 1.008 157 T CB 0.656 69.528 68.868 0.007 0.000 1.129 157 T HN 0.460 nan 8.240 nan 0.000 0.480 158 W N 2.162 123.515 121.300 0.089 0.000 2.170 158 W HA 0.496 5.154 4.660 -0.003 0.000 0.336 158 W C 0.243 176.810 176.519 0.080 0.000 1.283 158 W CA 0.067 57.460 57.345 0.080 0.000 1.224 158 W CB 0.458 29.957 29.460 0.065 0.000 1.132 158 W HN 0.560 nan 8.180 nan 0.000 0.571 159 D N 1.143 121.764 120.400 0.368 0.000 2.764 159 D HA 0.368 5.006 4.640 -0.003 0.000 0.227 159 D C -1.055 175.397 176.300 0.253 0.000 1.347 159 D CA -0.528 53.621 54.000 0.250 0.000 0.953 159 D CB 0.943 41.853 40.800 0.184 0.000 1.476 159 D HN 0.404 nan 8.370 nan 0.000 0.585 160 A N 4.084 127.028 122.820 0.207 0.000 2.454 160 A HA 0.484 4.802 4.320 -0.003 0.000 0.260 160 A C -0.020 177.697 177.584 0.221 0.000 1.106 160 A CA -0.169 51.992 52.037 0.207 0.000 0.780 160 A CB 0.122 19.208 19.000 0.143 0.000 1.044 160 A HN 0.632 nan 8.150 nan 0.000 0.498 161 L N 2.756 124.155 121.223 0.293 0.000 2.265 161 L HA 0.206 4.545 4.340 -0.003 0.000 0.288 161 L C -0.037 176.969 176.870 0.226 0.000 1.058 161 L CA -0.645 54.338 54.840 0.238 0.000 0.809 161 L CB 1.015 43.214 42.059 0.233 0.000 1.179 161 L HN 0.679 nan 8.230 nan 0.000 0.429 162 D N 4.194 124.684 120.400 0.152 0.000 2.402 162 D HA 0.117 4.755 4.640 -0.003 0.000 0.235 162 D C 0.934 177.268 176.300 0.056 0.000 1.226 162 D CA -0.034 54.046 54.000 0.133 0.000 0.918 162 D CB 0.866 41.730 40.800 0.106 0.000 1.043 162 D HN 0.420 nan 8.370 nan 0.000 0.506 163 L N 2.669 123.900 121.223 0.013 0.000 2.465 163 L HA 0.088 4.427 4.340 -0.003 0.000 0.224 163 L C 2.265 179.078 176.870 -0.096 0.000 1.145 163 L CA 0.556 55.335 54.840 -0.101 0.000 0.834 163 L CB -0.018 41.899 42.059 -0.237 0.000 0.944 163 L HN 0.441 nan 8.230 nan 0.000 0.451 164 G N -1.092 107.675 108.800 -0.055 0.000 2.534 164 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.217 164 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.217 164 G C 0.508 175.401 174.900 -0.012 0.000 1.128 164 G CA -0.071 45.010 45.100 -0.032 0.000 0.784 164 G HN 0.289 nan 8.290 nan 0.000 0.542 165 D N 0.200 120.598 120.400 -0.003 0.000 2.277 165 D HA 0.135 4.773 4.640 -0.003 0.000 0.249 165 D C 1.444 177.735 176.300 -0.015 0.000 1.134 165 D CA -0.391 53.609 54.000 0.000 0.000 0.863 165 D CB 1.408 42.218 40.800 0.015 0.000 1.143 165 D HN -0.013 nan 8.370 nan 0.000 0.458 166 R N 2.995 123.485 120.500 -0.016 0.000 2.075 166 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 166 R C 2.088 178.376 176.300 -0.020 0.000 1.126 166 R CA 1.858 57.944 56.100 -0.025 0.000 0.963 166 R CB -1.192 29.095 30.300 -0.022 0.000 0.858 166 R HN 0.716 nan 8.270 nan 0.000 0.435 167 G N -0.257 108.538 108.800 -0.009 0.000 2.418 167 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.217 167 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.217 167 G C 1.571 176.470 174.900 -0.002 0.000 1.158 167 G CA 0.997 46.096 45.100 -0.001 0.000 0.771 167 G HN 0.434 nan 8.290 nan 0.000 0.545 168 V N 0.708 120.620 119.914 -0.004 0.000 2.358 168 V HA -0.103 4.016 4.120 -0.003 0.000 0.246 168 V C 2.657 178.725 176.094 -0.044 0.000 1.047 168 V CA 1.535 63.829 62.300 -0.009 0.000 1.035 168 V CB -0.437 31.391 31.823 0.008 0.000 0.658 168 V HN 0.354 nan 8.190 nan 0.000 0.452 169 L N 0.527 121.716 121.223 -0.057 0.000 2.079 169 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 169 L C 2.340 179.180 176.870 -0.050 0.000 1.081 169 L CA 2.144 56.929 54.840 -0.093 0.000 0.752 169 L CB -0.691 41.312 42.059 -0.093 0.000 0.896 169 L HN 0.208 nan 8.230 nan 0.000 0.433 170 K N 0.057 120.450 120.400 -0.012 0.000 2.097 170 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 170 K C 1.974 178.619 176.600 0.076 0.000 1.050 170 K CA 1.596 57.914 56.287 0.051 0.000 0.938 170 K CB -0.156 32.361 32.500 0.029 0.000 0.718 170 K HN 0.524 nan 8.250 nan 0.000 0.442 171 E N -0.224 119.986 120.200 0.016 0.000 2.077 171 E HA -0.197 4.151 4.350 -0.003 0.000 0.193 171 E C 1.821 178.391 176.600 -0.050 0.000 0.989 171 E CA 1.191 57.592 56.400 0.001 0.000 0.800 171 E CB -0.153 29.547 29.700 -0.001 0.000 0.746 171 E HN 0.177 nan 8.360 nan 0.000 0.452 172 L N 0.394 121.544 121.223 -0.121 0.000 2.056 172 L HA -0.181 4.158 4.340 -0.003 0.000 0.207 172 L C 2.277 179.016 176.870 -0.219 0.000 1.078 172 L CA 1.612 56.288 54.840 -0.273 0.000 0.749 172 L CB -0.718 41.049 42.059 -0.487 0.000 0.901 172 L HN 0.126 nan 8.230 nan 0.000 0.433 173 Y N 0.284 120.464 120.300 -0.201 0.000 2.114 173 Y HA -0.331 4.217 4.550 -0.003 0.000 0.282 173 Y C 2.373 178.233 175.900 -0.066 0.000 1.165 173 Y CA 2.620 60.644 58.100 -0.126 0.000 1.148 173 Y CB -0.982 37.432 38.460 -0.077 0.000 0.972 173 Y HN 0.237 nan 8.280 nan 0.000 0.504 174 T N 1.375 115.809 114.554 -0.200 0.000 2.746 174 T HA -0.200 4.149 4.350 -0.003 0.000 0.267 174 T C 1.826 176.417 174.700 -0.182 0.000 1.039 174 T CA 1.462 63.429 62.100 -0.220 0.000 1.142 174 T CB -0.746 68.115 68.868 -0.011 0.000 0.866 174 T HN 0.380 nan 8.240 nan 0.000 0.444 175 L N 0.972 122.126 121.223 -0.116 0.000 2.013 175 L HA -0.061 4.277 4.340 -0.003 0.000 0.212 175 L C 2.139 178.957 176.870 -0.086 0.000 1.073 175 L CA 1.768 56.572 54.840 -0.060 0.000 0.753 175 L CB -0.622 41.416 42.059 -0.036 0.000 0.890 175 L HN 0.252 nan 8.230 nan 0.000 0.432 176 L N -0.400 120.728 121.223 -0.158 0.000 2.072 176 L HA -0.170 4.169 4.340 -0.003 0.000 0.205 176 L C 2.500 179.356 176.870 -0.022 0.000 1.079 176 L CA 1.409 56.201 54.840 -0.081 0.000 0.752 176 L CB -0.978 40.947 42.059 -0.223 0.000 0.906 176 L HN 0.509 nan 8.230 nan 0.000 0.436 177 N N 0.782 119.334 118.700 -0.247 0.000 2.205 177 N HA -0.236 4.502 4.740 -0.003 0.000 0.186 177 N C 1.474 176.922 175.510 -0.103 0.000 1.015 177 N CA 1.679 54.578 53.050 -0.252 0.000 0.862 177 N CB 0.178 38.279 38.487 -0.642 0.000 0.986 177 N HN 0.504 nan 8.380 nan 0.000 0.429 178 E N -1.060 119.077 120.200 -0.105 0.000 2.364 178 E HA 0.144 4.492 4.350 -0.003 0.000 0.196 178 E C 0.480 177.031 176.600 -0.081 0.000 0.990 178 E CA 0.168 56.519 56.400 -0.082 0.000 0.886 178 E CB 0.353 29.999 29.700 -0.090 0.000 0.866 178 E HN 0.394 nan 8.360 nan 0.000 0.493 179 N N -0.668 118.010 118.700 -0.035 0.000 2.118 179 N HA 0.019 4.757 4.740 -0.003 0.000 0.226 179 N C -0.363 175.233 175.510 0.143 0.000 1.305 179 N CA -0.048 52.990 53.050 -0.021 0.000 0.890 179 N CB 0.844 39.265 38.487 -0.111 0.000 1.118 179 N HN 0.008 nan 8.380 nan 0.000 0.511 180 Y N 2.008 122.338 120.300 0.049 0.000 2.455 180 Y HA 0.243 4.792 4.550 -0.002 0.000 0.398 180 Y C 0.860 176.848 175.900 0.147 0.000 1.386 180 Y CA -0.672 57.516 58.100 0.147 0.000 1.816 180 Y CB 0.215 38.829 38.460 0.257 0.000 1.740 180 Y HN -0.344 nan 8.280 nan 0.000 0.612 181 V N 2.919 122.641 119.914 -0.320 0.000 2.540 181 V HA -0.005 4.114 4.120 -0.003 0.000 0.297 181 V C -0.227 175.736 176.094 -0.220 0.000 1.024 181 V CA 0.317 62.451 62.300 -0.275 0.000 1.105 181 V CB -0.244 31.443 31.823 -0.226 0.000 0.938 181 V HN 0.570 nan 8.190 nan 0.000 0.482 182 E N 3.033 123.136 120.200 -0.162 0.000 2.235 182 E HA 0.333 4.681 4.350 -0.003 0.000 0.265 182 E C -0.649 175.879 176.600 -0.121 0.000 0.940 182 E CA -0.840 55.474 56.400 -0.142 0.000 0.819 182 E CB 1.450 31.106 29.700 -0.074 0.000 1.206 182 E HN 0.863 nan 8.360 nan 0.000 0.409 183 D N 1.023 121.380 120.400 -0.072 0.000 2.371 183 D HA -0.048 4.590 4.640 -0.003 0.000 0.242 183 D C 0.061 176.366 176.300 0.009 0.000 1.218 183 D CA -0.185 53.814 54.000 -0.002 0.000 0.945 183 D CB 0.759 41.625 40.800 0.110 0.000 1.137 183 D HN 0.255 nan 8.370 nan 0.000 0.464 184 D N -0.560 119.859 120.400 0.032 0.000 2.264 184 D HA -0.095 4.543 4.640 -0.003 0.000 0.208 184 D C 0.529 176.837 176.300 0.013 0.000 0.966 184 D CA 0.872 54.887 54.000 0.024 0.000 0.864 184 D CB -0.031 40.791 40.800 0.036 0.000 0.933 184 D HN 0.376 nan 8.370 nan 0.000 0.499 185 D N 0.224 120.632 120.400 0.014 0.000 2.340 185 D HA 0.008 4.646 4.640 -0.003 0.000 0.217 185 D C -0.087 176.185 176.300 -0.047 0.000 1.081 185 D CA -0.065 53.929 54.000 -0.009 0.000 0.842 185 D CB -0.028 40.774 40.800 0.002 0.000 0.934 185 D HN 0.032 nan 8.370 nan 0.000 0.511 186 N N 0.362 119.032 118.700 -0.050 0.000 2.725 186 N HA -0.218 4.520 4.740 -0.003 0.000 0.251 186 N C 0.619 176.038 175.510 -0.152 0.000 1.031 186 N CA 0.538 53.540 53.050 -0.080 0.000 0.720 186 N CB -1.296 37.155 38.487 -0.060 0.000 0.930 186 N HN 0.382 nan 8.380 nan 0.000 0.543 187 M N -1.610 117.840 119.600 -0.250 0.000 2.538 187 M HA 0.215 4.693 4.480 -0.003 0.000 0.259 187 M C -0.378 175.413 176.300 -0.847 0.000 1.217 187 M CA 0.822 55.776 55.300 -0.577 0.000 1.131 187 M CB 0.478 32.605 32.600 -0.790 0.000 1.382 187 M HN 0.028 nan 8.290 nan 0.000 0.520 188 F N -0.148 119.754 119.950 -0.080 0.000 2.565 188 F HA 0.603 5.129 4.527 -0.002 0.000 0.313 188 F C -0.251 175.443 175.800 -0.177 0.000 1.091 188 F CA -0.998 56.924 58.000 -0.130 0.000 0.915 188 F CB 1.403 40.291 39.000 -0.185 0.000 1.208 188 F HN -0.205 nan 8.300 nan 0.000 0.453 189 R N 2.056 122.569 120.500 0.021 0.000 2.686 189 R HA 0.546 4.884 4.340 -0.003 0.000 0.283 189 R C -1.325 174.972 176.300 -0.004 0.000 0.978 189 R CA -0.774 55.294 56.100 -0.053 0.000 0.897 189 R CB 1.435 31.738 30.300 0.006 0.000 1.192 189 R HN 0.629 nan 8.270 nan 0.000 0.457 190 F N 1.715 121.719 119.950 0.089 0.000 2.602 190 F HA -0.040 4.484 4.527 -0.005 0.000 0.367 190 F C 1.050 176.899 175.800 0.081 0.000 1.126 190 F CA 0.446 58.479 58.000 0.055 0.000 1.321 190 F CB 0.584 39.690 39.000 0.178 0.000 1.094 190 F HN 0.498 nan 8.300 nan 0.000 0.594 191 D N 3.068 123.586 120.400 0.198 0.000 2.607 191 D HA 0.151 4.789 4.640 -0.003 0.000 0.318 191 D C -1.098 175.273 176.300 0.118 0.000 1.212 191 D CA -0.422 53.674 54.000 0.160 0.000 0.861 191 D CB -0.300 40.586 40.800 0.142 0.000 1.064 191 D HN 0.198 nan 8.370 nan 0.000 0.500 192 Y N 1.094 121.448 120.300 0.089 0.000 2.632 192 Y HA 0.065 4.613 4.550 -0.003 0.000 0.329 192 Y C 1.642 177.640 175.900 0.163 0.000 1.174 192 Y CA 0.024 58.101 58.100 -0.037 0.000 1.469 192 Y CB 0.525 38.937 38.460 -0.081 0.000 1.242 192 Y HN 0.180 nan 8.280 nan 0.000 0.540 193 S N 4.147 119.991 115.700 0.241 0.000 2.593 193 S HA 0.190 4.658 4.470 -0.003 0.000 0.269 193 S C -1.890 172.804 174.600 0.157 0.000 1.334 193 S CA -1.225 57.074 58.200 0.165 0.000 1.015 193 S CB 1.461 64.722 63.200 0.101 0.000 0.912 193 S HN 0.423 nan 8.310 nan 0.000 0.541 194 P HA -0.165 nan 4.420 nan 0.000 0.215 194 P C 1.393 178.702 177.300 0.016 0.000 1.153 194 P CA 1.760 64.838 63.100 -0.036 0.000 0.853 194 P CB -0.103 31.507 31.700 -0.150 0.000 0.788 195 E N -1.468 118.752 120.200 0.033 0.000 2.152 195 E HA -0.180 4.169 4.350 -0.003 0.000 0.192 195 E C 1.951 178.637 176.600 0.144 0.000 0.983 195 E CA 0.606 57.035 56.400 0.048 0.000 0.818 195 E CB -1.328 28.378 29.700 0.009 0.000 0.758 195 E HN 0.204 nan 8.360 nan 0.000 0.467 196 F N 1.920 121.919 119.950 0.082 0.000 2.102 196 F HA -0.090 4.435 4.527 -0.004 0.000 0.298 196 F C 2.027 177.970 175.800 0.239 0.000 1.105 196 F CA 1.263 59.393 58.000 0.216 0.000 1.239 196 F CB 0.038 39.193 39.000 0.258 0.000 0.991 196 F HN -0.077 nan 8.300 nan 0.000 0.474 197 L N -0.105 121.350 121.223 0.387 0.000 2.079 197 L HA -0.272 4.066 4.340 -0.003 0.000 0.210 197 L C 2.434 179.275 176.870 -0.049 0.000 1.081 197 L CA 1.163 56.028 54.840 0.041 0.000 0.752 197 L CB -0.752 41.184 42.059 -0.204 0.000 0.896 197 L HN 0.259 nan 8.230 nan 0.000 0.433 198 L N -1.656 119.555 121.223 -0.020 0.000 2.056 198 L HA -0.239 4.099 4.340 -0.003 0.000 0.207 198 L C 2.442 179.316 176.870 0.006 0.000 1.078 198 L CA 1.332 56.125 54.840 -0.077 0.000 0.749 198 L CB -0.471 41.550 42.059 -0.064 0.000 0.901 198 L HN 0.426 nan 8.230 nan 0.000 0.433 199 W N 0.680 121.901 121.300 -0.131 0.000 2.355 199 W HA -0.245 4.413 4.660 -0.004 0.000 0.309 199 W C 2.409 178.939 176.519 0.018 0.000 1.206 199 W CA 1.785 59.039 57.345 -0.152 0.000 1.284 199 W CB -0.224 29.026 29.460 -0.351 0.000 1.145 199 W HN 0.099 nan 8.180 nan 0.000 0.502 200 A N -0.436 122.385 122.820 0.002 0.000 2.014 200 A HA -0.009 4.310 4.320 -0.003 0.000 0.218 200 A C 1.963 179.635 177.584 0.148 0.000 1.163 200 A CA 1.524 53.590 52.037 0.048 0.000 0.652 200 A CB -0.604 18.598 19.000 0.337 0.000 0.808 200 A HN 0.380 nan 8.150 nan 0.000 0.449 201 L N -2.109 119.125 121.223 0.019 0.000 2.638 201 L HA 0.236 4.574 4.340 -0.003 0.000 0.232 201 L C 1.049 177.909 176.870 -0.016 0.000 1.099 201 L CA 0.062 54.912 54.840 0.017 0.000 0.883 201 L CB 0.298 42.199 42.059 -0.262 0.000 1.136 201 L HN 0.147 nan 8.230 nan 0.000 0.492 202 R N 0.759 121.115 120.500 -0.241 0.000 2.989 202 R HA 0.247 4.585 4.340 -0.003 0.000 0.340 202 R C -2.412 173.632 176.300 -0.427 0.000 1.205 202 R CA -1.364 54.397 56.100 -0.566 0.000 1.235 202 R CB 0.616 30.330 30.300 -0.978 0.000 1.394 202 R HN 0.040 nan 8.270 nan 0.000 0.598 203 P HA 0.214 nan 4.420 nan 0.000 0.275 203 P C -2.632 174.492 177.300 -0.293 0.000 1.266 203 P CA -1.743 60.769 63.100 -0.980 0.000 0.793 203 P CB 0.031 31.345 31.700 -0.644 0.000 1.074 204 P HA 0.049 nan 4.420 nan 0.000 0.262 204 P C 0.970 178.265 177.300 -0.008 0.000 1.182 204 P CA 1.627 64.673 63.100 -0.090 0.000 0.761 204 P CB -0.449 31.197 31.700 -0.090 0.000 0.795 205 G N 2.144 110.910 108.800 -0.057 0.000 2.175 205 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.244 205 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.244 205 G C 0.068 174.895 174.900 -0.121 0.000 0.982 205 G CA -0.234 44.803 45.100 -0.104 0.000 0.641 205 G HN 0.662 nan 8.290 nan 0.000 0.527 206 W N 0.656 121.909 121.300 -0.078 0.000 2.209 206 W HA 0.559 5.217 4.660 -0.003 0.000 0.344 206 W C -0.499 175.886 176.519 -0.223 0.000 1.285 206 W CA -0.434 56.876 57.345 -0.058 0.000 1.267 206 W CB 0.181 29.646 29.460 0.009 0.000 1.167 206 W HN 0.164 nan 8.180 nan 0.000 0.574 207 L N 5.333 126.417 121.223 -0.232 0.000 2.386 207 L HA 0.218 4.556 4.340 -0.003 0.000 0.271 207 L C -1.016 175.654 176.870 -0.333 0.000 0.993 207 L CA -2.262 52.208 54.840 -0.617 0.000 0.819 207 L CB 2.559 43.926 42.059 -1.154 0.000 1.294 207 L HN 0.155 nan 8.230 nan 0.000 0.414 208 P HA -0.210 nan 4.420 nan 0.000 0.217 208 P C 0.952 178.215 177.300 -0.063 0.000 1.150 208 P CA 1.179 64.276 63.100 -0.005 0.000 0.832 208 P CB 0.150 31.872 31.700 0.038 0.000 0.787 209 Q N -1.776 117.936 119.800 -0.146 0.000 2.437 209 Q HA -0.125 4.214 4.340 -0.003 0.000 0.210 209 Q C 1.078 177.156 176.000 0.130 0.000 0.972 209 Q CA 0.987 56.765 55.803 -0.043 0.000 0.903 209 Q CB -0.837 27.840 28.738 -0.101 0.000 0.967 209 Q HN 0.309 nan 8.270 nan 0.000 0.486 210 W N 1.417 122.632 121.300 -0.141 0.000 3.290 210 W HA 0.208 4.867 4.660 -0.002 0.000 0.287 210 W C -0.019 176.488 176.519 -0.019 0.000 1.288 210 W CA -0.491 56.784 57.345 -0.116 0.000 1.725 210 W CB -0.365 29.039 29.460 -0.094 0.000 1.103 210 W HN 0.283 nan 8.180 nan 0.000 0.670 211 H N -0.379 118.833 119.070 0.237 0.000 2.628 211 H HA 0.250 4.804 4.556 -0.003 0.000 0.250 211 H C -0.220 175.177 175.328 0.116 0.000 1.442 211 H CA -0.479 55.688 56.048 0.199 0.000 1.282 211 H CB 0.713 30.689 29.762 0.357 0.000 1.487 211 H HN -0.268 nan 8.280 nan 0.000 0.544 212 C N 4.015 123.241 119.300 -0.124 0.000 2.200 212 C HA 0.566 5.024 4.460 -0.003 0.000 0.328 212 C C 1.075 176.114 174.990 0.082 0.000 1.148 212 C CA -0.307 58.700 59.018 -0.018 0.000 1.624 212 C CB -1.608 26.064 27.740 -0.112 0.000 2.167 212 C HN 0.906 nan 8.230 nan 0.000 0.484 213 G N 4.187 113.194 108.800 0.345 0.000 2.434 213 G HA2 0.638 4.596 3.960 -0.003 0.000 0.330 213 G HA3 0.638 4.596 3.960 -0.003 0.000 0.330 213 G C -1.187 173.918 174.900 0.343 0.000 1.155 213 G CA -0.288 45.061 45.100 0.414 0.000 0.917 213 G HN 0.705 nan 8.290 nan 0.000 0.493 214 V N 1.258 121.300 119.914 0.213 0.000 2.487 214 V HA 0.527 4.646 4.120 -0.003 0.000 0.298 214 V C 0.008 176.156 176.094 0.089 0.000 1.028 214 V CA -0.738 61.593 62.300 0.051 0.000 0.860 214 V CB 1.487 33.236 31.823 -0.123 0.000 0.991 214 V HN 0.757 nan 8.190 nan 0.000 0.427 215 R N 2.561 123.117 120.500 0.095 0.000 2.778 215 R HA 0.692 5.030 4.340 -0.003 0.000 0.277 215 R C -1.091 175.298 176.300 0.149 0.000 0.977 215 R CA -0.915 55.252 56.100 0.112 0.000 0.950 215 R CB 2.450 32.800 30.300 0.083 0.000 1.165 215 R HN 0.502 nan 8.270 nan 0.000 0.474 216 V N 3.054 123.038 119.914 0.117 0.000 2.529 216 V HA -0.062 4.057 4.120 -0.003 0.000 0.292 216 V C 1.644 177.686 176.094 -0.087 0.000 1.028 216 V CA 0.188 62.466 62.300 -0.036 0.000 1.074 216 V CB 1.236 33.021 31.823 -0.062 0.000 0.958 216 V HN 0.688 nan 8.190 nan 0.000 0.481 217 V N 4.321 124.136 119.914 -0.165 0.000 2.287 217 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 217 V C 2.343 178.387 176.094 -0.084 0.000 1.053 217 V CA 2.599 64.835 62.300 -0.107 0.000 1.027 217 V CB -0.532 31.213 31.823 -0.129 0.000 0.646 217 V HN 1.112 nan 8.190 nan 0.000 0.447 218 S N 0.762 116.396 115.700 -0.110 0.000 2.345 218 S HA -0.140 4.328 4.470 -0.003 0.000 0.219 218 S C 2.005 176.572 174.600 -0.055 0.000 1.031 218 S CA 1.361 59.513 58.200 -0.080 0.000 0.984 218 S CB -0.566 62.578 63.200 -0.093 0.000 0.874 218 S HN 0.693 nan 8.310 nan 0.000 0.451 219 S N 0.449 116.115 115.700 -0.057 0.000 2.503 219 S HA 0.262 4.730 4.470 -0.003 0.000 0.217 219 S C 0.789 175.378 174.600 -0.018 0.000 0.999 219 S CA -0.050 58.129 58.200 -0.035 0.000 0.914 219 S CB -0.177 63.000 63.200 -0.038 0.000 0.782 219 S HN 0.315 nan 8.310 nan 0.000 0.520 220 R N 0.278 120.769 120.500 -0.015 0.000 3.954 220 R HA -0.124 4.215 4.340 -0.003 0.000 0.422 220 R C -0.012 176.300 176.300 0.020 0.000 1.091 220 R CA 1.274 57.378 56.100 0.008 0.000 1.168 220 R CB -2.543 27.765 30.300 0.013 0.000 1.752 220 R HN 0.739 nan 8.270 nan 0.000 0.547 221 K N 1.734 122.140 120.400 0.011 0.000 2.451 221 K HA 0.086 4.404 4.320 -0.003 0.000 0.280 221 K C 0.048 176.675 176.600 0.045 0.000 1.020 221 K CA -0.195 56.102 56.287 0.017 0.000 1.008 221 K CB 0.281 32.774 32.500 -0.012 0.000 0.917 221 K HN 0.061 nan 8.250 nan 0.000 0.478 222 L N 6.495 127.751 121.223 0.055 0.000 2.361 222 L HA 0.043 4.381 4.340 -0.003 0.000 0.278 222 L C 0.345 177.273 176.870 0.098 0.000 1.113 222 L CA 0.411 55.298 54.840 0.079 0.000 0.849 222 L CB 1.201 43.298 42.059 0.064 0.000 1.155 222 L HN 0.608 nan 8.230 nan 0.000 0.452 223 V N 1.775 121.752 119.914 0.104 0.000 3.398 223 V HA 0.721 4.839 4.120 -0.003 0.000 0.298 223 V C 0.472 176.627 176.094 0.100 0.000 1.496 223 V CA 0.375 62.741 62.300 0.110 0.000 1.044 223 V CB -0.113 31.738 31.823 0.047 0.000 0.880 223 V HN 0.823 nan 8.190 nan 0.000 0.443 224 G N -0.327 108.539 108.800 0.109 0.000 2.720 224 G HA2 0.666 4.625 3.960 -0.003 0.000 0.295 224 G HA3 0.666 4.625 3.960 -0.003 0.000 0.295 224 G C -2.175 172.885 174.900 0.266 0.000 1.437 224 G CA -0.664 44.512 45.100 0.126 0.000 0.886 224 G HN 0.265 nan 8.290 nan 0.000 0.509 225 F N 0.360 120.353 119.950 0.071 0.000 2.678 225 F HA 0.819 5.344 4.527 -0.003 0.000 0.308 225 F C -1.444 174.416 175.800 0.101 0.000 1.118 225 F CA -0.936 57.117 58.000 0.088 0.000 0.959 225 F CB 1.925 40.947 39.000 0.035 0.000 1.305 225 F HN 0.590 nan 8.300 nan 0.000 0.443 226 I N 2.942 123.104 120.570 -0.679 0.000 2.918 226 I HA 0.654 4.823 4.170 -0.003 0.000 0.301 226 I C -1.659 173.992 176.117 -0.778 0.000 1.312 226 I CA -0.264 60.749 61.300 -0.478 0.000 1.007 226 I CB 2.267 40.141 38.000 -0.209 0.000 1.281 226 I HN 0.743 nan 8.210 nan 0.000 0.440 227 S N 4.989 120.492 115.700 -0.329 0.000 2.569 227 S HA 0.961 5.429 4.470 -0.003 0.000 0.280 227 S C -1.040 173.538 174.600 -0.037 0.000 1.111 227 S CA -0.520 57.616 58.200 -0.105 0.000 0.887 227 S CB 2.028 65.367 63.200 0.233 0.000 1.095 227 S HN 0.953 nan 8.310 nan 0.000 0.476 228 A N 1.961 124.780 122.820 -0.001 0.000 2.386 228 A HA 0.873 5.191 4.320 -0.003 0.000 0.311 228 A C -0.430 177.251 177.584 0.162 0.000 1.068 228 A CA -1.053 50.899 52.037 -0.141 0.000 0.743 228 A CB 0.770 19.344 19.000 -0.709 0.000 1.258 228 A HN 1.462 nan 8.150 nan 0.000 0.429 229 I N -0.413 120.250 120.570 0.155 0.000 2.689 229 I HA 0.725 4.893 4.170 -0.003 0.000 0.299 229 I C -2.818 173.456 176.117 0.262 0.000 1.059 229 I CA -2.885 58.620 61.300 0.343 0.000 1.055 229 I CB 2.736 40.942 38.000 0.342 0.000 1.243 229 I HN 0.326 nan 8.210 nan 0.000 0.425 230 P HA 0.386 nan 4.420 nan 0.000 0.275 230 P C -0.990 176.438 177.300 0.213 0.000 1.228 230 P CA -0.092 63.185 63.100 0.295 0.000 0.786 230 P CB 1.458 33.353 31.700 0.325 0.000 0.927 231 A N 2.738 125.651 122.820 0.155 0.000 2.488 231 A HA 0.437 4.755 4.320 -0.003 0.000 0.295 231 A C -0.832 176.818 177.584 0.109 0.000 1.045 231 A CA -0.786 51.338 52.037 0.144 0.000 0.703 231 A CB 0.625 19.699 19.000 0.122 0.000 1.271 231 A HN 0.527 nan 8.150 nan 0.000 0.400 232 N N 1.391 120.159 118.700 0.112 0.000 2.458 232 N HA 0.504 5.242 4.740 -0.003 0.000 0.270 232 N C -0.740 174.818 175.510 0.081 0.000 1.102 232 N CA -0.038 53.065 53.050 0.089 0.000 0.967 232 N CB 0.899 39.441 38.487 0.093 0.000 1.078 232 N HN 0.472 nan 8.380 nan 0.000 0.471 233 I N 1.929 122.530 120.570 0.052 0.000 2.436 233 I HA 0.134 4.303 4.170 -0.003 0.000 0.289 233 I C -0.234 175.912 176.117 0.049 0.000 1.010 233 I CA -0.446 60.878 61.300 0.041 0.000 1.098 233 I CB 1.454 39.450 38.000 -0.007 0.000 1.266 233 I HN 0.600 nan 8.210 nan 0.000 0.434 234 H N 6.788 125.843 119.070 -0.026 0.000 2.594 234 H HA 0.400 4.954 4.556 -0.004 0.000 0.304 234 H C -1.291 174.010 175.328 -0.044 0.000 1.068 234 H CA -0.579 55.454 56.048 -0.025 0.000 1.308 234 H CB 1.824 31.591 29.762 0.009 0.000 1.409 234 H HN 0.442 nan 8.280 nan 0.000 0.460 235 I N 7.014 127.377 120.570 -0.346 0.000 2.411 235 I HA 0.119 4.287 4.170 -0.003 0.000 0.284 235 I C -0.834 175.184 176.117 -0.164 0.000 1.012 235 I CA -0.007 61.134 61.300 -0.264 0.000 1.119 235 I CB -0.309 37.564 38.000 -0.212 0.000 1.261 235 I HN 0.750 nan 8.210 nan 0.000 0.448 236 Y N 3.976 124.206 120.300 -0.117 0.000 2.845 236 Y HA -0.417 4.129 4.550 -0.006 0.000 0.468 236 Y C 1.163 176.904 175.900 -0.265 0.000 1.163 236 Y CA 1.854 59.899 58.100 -0.091 0.000 2.636 236 Y CB -1.130 37.346 38.460 0.026 0.000 1.194 236 Y HN 0.571 nan 8.280 nan 0.000 0.626 237 D N 0.647 121.087 120.400 0.066 0.000 2.319 237 D HA 0.143 4.782 4.640 -0.003 0.000 0.230 237 D C -0.188 176.145 176.300 0.054 0.000 1.094 237 D CA 0.932 54.955 54.000 0.038 0.000 0.856 237 D CB -0.188 40.628 40.800 0.026 0.000 0.915 237 D HN 0.252 nan 8.370 nan 0.000 0.517 238 T N 0.314 114.845 114.554 -0.038 0.000 2.861 238 T HA 0.269 4.617 4.350 -0.003 0.000 0.287 238 T C -0.335 174.346 174.700 -0.032 0.000 1.003 238 T CA -0.720 61.406 62.100 0.042 0.000 0.977 238 T CB 2.838 71.807 68.868 0.168 0.000 0.996 238 T HN -0.091 nan 8.240 nan 0.000 0.448 239 E N 2.376 122.644 120.200 0.114 0.000 2.166 239 E HA 0.399 4.748 4.350 -0.003 0.000 0.275 239 E C -0.893 175.705 176.600 -0.004 0.000 0.941 239 E CA -0.858 55.611 56.400 0.115 0.000 0.784 239 E CB 0.512 30.329 29.700 0.194 0.000 1.115 239 E HN 0.247 nan 8.360 nan 0.000 0.399 240 K N 3.032 123.388 120.400 -0.074 0.000 2.422 240 K HA 0.269 4.588 4.320 -0.003 0.000 0.251 240 K C -0.863 175.730 176.600 -0.012 0.000 0.933 240 K CA -1.070 55.166 56.287 -0.086 0.000 0.798 240 K CB 1.809 34.144 32.500 -0.275 0.000 1.238 240 K HN 0.299 nan 8.250 nan 0.000 0.428 241 K N 3.186 123.609 120.400 0.039 0.000 2.383 241 K HA 0.254 4.572 4.320 -0.003 0.000 0.286 241 K C -0.332 176.305 176.600 0.061 0.000 1.051 241 K CA 0.553 56.880 56.287 0.065 0.000 0.974 241 K CB 0.344 32.898 32.500 0.089 0.000 0.968 241 K HN 0.545 nan 8.250 nan 0.000 0.475 242 M N 2.868 122.501 119.600 0.055 0.000 2.791 242 M HA 0.453 4.931 4.480 -0.003 0.000 0.286 242 M C -0.807 175.504 176.300 0.019 0.000 1.238 242 M CA -1.488 53.837 55.300 0.041 0.000 0.762 242 M CB 1.952 34.573 32.600 0.035 0.000 1.758 242 M HN 0.370 nan 8.290 nan 0.000 0.447 243 V N -1.701 118.186 119.914 -0.044 0.000 2.815 243 V HA 0.622 4.740 4.120 -0.003 0.000 0.314 243 V C -0.997 175.077 176.094 -0.033 0.000 1.064 243 V CA -0.740 61.496 62.300 -0.107 0.000 0.952 243 V CB 1.801 33.385 31.823 -0.398 0.000 1.020 243 V HN 0.841 nan 8.190 nan 0.000 0.439 244 E N 3.195 123.392 120.200 -0.005 0.000 2.156 244 E HA 0.529 4.877 4.350 -0.003 0.000 0.279 244 E C -1.050 175.544 176.600 -0.010 0.000 0.965 244 E CA -0.683 55.733 56.400 0.027 0.000 0.789 244 E CB 1.879 31.602 29.700 0.039 0.000 1.098 244 E HN 0.533 nan 8.360 nan 0.000 0.397 245 I N 3.015 123.586 120.570 0.001 0.000 2.353 245 I HA 0.363 4.532 4.170 -0.003 0.000 0.293 245 I C 0.060 176.161 176.117 -0.027 0.000 0.992 245 I CA -0.414 60.852 61.300 -0.056 0.000 1.268 245 I CB 0.841 38.754 38.000 -0.145 0.000 1.387 245 I HN 0.527 nan 8.210 nan 0.000 0.478 246 N N 4.038 122.714 118.700 -0.039 0.000 2.825 246 N HA 0.455 5.193 4.740 -0.003 0.000 0.253 246 N C -0.429 175.087 175.510 0.010 0.000 1.426 246 N CA -0.497 52.465 53.050 -0.147 0.000 0.851 246 N CB 1.465 39.700 38.487 -0.420 0.000 1.470 246 N HN 0.458 nan 8.380 nan 0.000 0.517 247 F N -1.368 118.649 119.950 0.112 0.000 3.057 247 F HA -0.250 4.277 4.527 -0.001 0.000 0.287 247 F C 0.264 176.171 175.800 0.180 0.000 0.834 247 F CA -0.140 57.860 58.000 -0.001 0.000 1.147 247 F CB -1.185 37.792 39.000 -0.039 0.000 1.245 247 F HN 0.319 nan 8.300 nan 0.000 0.509 248 L N 1.618 123.032 121.223 0.318 0.000 2.534 248 L HA 0.433 4.772 4.340 -0.003 0.000 0.271 248 L C 0.017 177.104 176.870 0.362 0.000 1.178 248 L CA -0.163 54.819 54.840 0.237 0.000 0.907 248 L CB 0.864 42.999 42.059 0.127 0.000 1.164 248 L HN 0.367 nan 8.230 nan 0.000 0.482 249 C N 5.340 124.813 119.300 0.288 0.000 2.811 249 C HA 0.712 5.170 4.460 -0.003 0.000 0.352 249 C C -1.010 174.087 174.990 0.179 0.000 1.098 249 C CA -0.595 58.598 59.018 0.293 0.000 1.295 249 C CB 1.071 29.012 27.740 0.334 0.000 1.758 249 C HN 0.698 nan 8.230 nan 0.000 0.488 250 V N 6.244 126.234 119.914 0.126 0.000 2.540 250 V HA 0.426 4.545 4.120 -0.003 0.000 0.302 250 V C 0.279 176.428 176.094 0.091 0.000 1.035 250 V CA -0.451 61.893 62.300 0.074 0.000 0.873 250 V CB 1.404 33.233 31.823 0.011 0.000 0.992 250 V HN 0.941 nan 8.190 nan 0.000 0.428 251 H N 3.797 122.875 119.070 0.014 0.000 3.038 251 H HA 0.032 4.587 4.556 -0.002 0.000 0.338 251 H C 1.154 176.490 175.328 0.013 0.000 1.041 251 H CA 0.958 57.018 56.048 0.021 0.000 1.394 251 H CB 0.869 30.642 29.762 0.018 0.000 1.357 251 H HN 0.652 nan 8.280 nan 0.000 0.600 252 K N 2.874 123.190 120.400 -0.141 0.000 2.160 252 K HA -0.147 4.171 4.320 -0.003 0.000 0.206 252 K C 1.781 178.458 176.600 0.128 0.000 1.047 252 K CA 1.182 57.462 56.287 -0.011 0.000 0.930 252 K CB 0.217 32.664 32.500 -0.089 0.000 0.720 252 K HN 0.422 nan 8.250 nan 0.000 0.450 253 K N 0.560 121.165 120.400 0.342 0.000 2.365 253 K HA -0.009 4.309 4.320 -0.003 0.000 0.199 253 K C 1.508 178.178 176.600 0.117 0.000 1.045 253 K CA 0.805 57.218 56.287 0.209 0.000 0.962 253 K CB 0.162 32.773 32.500 0.186 0.000 0.759 253 K HN 0.236 nan 8.250 nan 0.000 0.469 254 L N 0.831 122.116 121.223 0.103 0.000 2.728 254 L HA 0.136 4.475 4.340 -0.003 0.000 0.238 254 L C 0.369 177.227 176.870 -0.020 0.000 1.143 254 L CA -0.343 54.495 54.840 -0.002 0.000 0.937 254 L CB 0.194 42.188 42.059 -0.108 0.000 1.225 254 L HN -0.083 nan 8.230 nan 0.000 0.507 255 R N 0.490 120.998 120.500 0.015 0.000 2.694 255 R HA 0.097 4.436 4.340 -0.003 0.000 0.268 255 R C 0.967 177.265 176.300 -0.004 0.000 1.061 255 R CA 0.157 56.260 56.100 0.004 0.000 1.133 255 R CB 0.509 30.818 30.300 0.016 0.000 1.020 255 R HN 0.113 nan 8.270 nan 0.000 0.475 256 S N 0.827 116.522 115.700 -0.008 0.000 3.561 256 S HA -0.115 4.353 4.470 -0.003 0.000 0.318 256 S C 0.404 174.994 174.600 -0.016 0.000 1.181 256 S CA 1.167 59.363 58.200 -0.006 0.000 0.916 256 S CB -0.668 62.536 63.200 0.006 0.000 0.966 256 S HN 0.579 nan 8.310 nan 0.000 0.550 257 K N 0.470 120.848 120.400 -0.036 0.000 2.455 257 K HA 0.203 4.522 4.320 -0.003 0.000 0.206 257 K C 0.448 177.007 176.600 -0.068 0.000 1.027 257 K CA -0.396 55.863 56.287 -0.045 0.000 1.113 257 K CB 0.428 32.894 32.500 -0.057 0.000 0.850 257 K HN 0.321 nan 8.250 nan 0.000 0.503 258 R N -0.332 120.125 120.500 -0.072 0.000 3.641 258 R HA -0.130 4.208 4.340 -0.003 0.000 0.286 258 R C 0.919 177.131 176.300 -0.148 0.000 1.153 258 R CA 0.418 56.456 56.100 -0.102 0.000 0.775 258 R CB -3.305 26.950 30.300 -0.075 0.000 1.215 258 R HN 0.050 nan 8.270 nan 0.000 0.474 259 V N -0.523 119.297 119.914 -0.157 0.000 2.591 259 V HA -0.115 4.004 4.120 -0.003 0.000 0.249 259 V C 2.578 178.560 176.094 -0.186 0.000 1.053 259 V CA 1.910 64.096 62.300 -0.191 0.000 1.068 259 V CB -0.288 31.394 31.823 -0.235 0.000 0.689 259 V HN 0.551 nan 8.190 nan 0.000 0.462 260 A N 0.830 123.539 122.820 -0.184 0.000 1.877 260 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 260 A C 0.514 177.853 177.584 -0.407 0.000 1.186 260 A CA 1.927 53.837 52.037 -0.211 0.000 0.620 260 A CB -1.828 17.085 19.000 -0.146 0.000 0.822 260 A HN 0.515 nan 8.150 nan 0.000 0.443 261 P HA -0.105 nan 4.420 nan 0.000 0.218 261 P C 1.556 178.471 177.300 -0.641 0.000 1.148 261 P CA 1.334 63.773 63.100 -1.102 0.000 0.822 261 P CB -0.120 30.983 31.700 -0.994 0.000 0.784 262 V N -0.746 118.967 119.914 -0.336 0.000 2.358 262 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 262 V C 2.430 178.530 176.094 0.011 0.000 1.047 262 V CA 1.555 63.776 62.300 -0.131 0.000 1.035 262 V CB -1.282 30.535 31.823 -0.009 0.000 0.658 262 V HN 0.067 nan 8.190 nan 0.000 0.452 263 L N -0.618 120.606 121.223 0.001 0.000 2.042 263 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 263 L C 2.361 179.160 176.870 -0.118 0.000 1.076 263 L CA 1.766 56.644 54.840 0.064 0.000 0.749 263 L CB -0.429 41.634 42.059 0.007 0.000 0.893 263 L HN 0.267 nan 8.230 nan 0.000 0.432 264 I N -0.887 119.533 120.570 -0.251 0.000 2.252 264 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 264 I C 2.694 178.649 176.117 -0.270 0.000 1.102 264 I CA 1.189 62.315 61.300 -0.290 0.000 1.385 264 I CB -0.294 37.486 38.000 -0.367 0.000 1.064 264 I HN 0.166 nan 8.210 nan 0.000 0.414 265 R N 0.278 120.603 120.500 -0.291 0.000 2.092 265 R HA -0.197 4.141 4.340 -0.003 0.000 0.231 265 R C 2.238 178.426 176.300 -0.186 0.000 1.119 265 R CA 1.361 57.266 56.100 -0.325 0.000 0.970 265 R CB -0.243 29.630 30.300 -0.711 0.000 0.864 265 R HN 0.247 nan 8.270 nan 0.000 0.440 266 E N 1.228 121.346 120.200 -0.136 0.000 2.047 266 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 266 E C 1.658 178.111 176.600 -0.244 0.000 0.987 266 E CA 0.927 57.240 56.400 -0.146 0.000 0.799 266 E CB -0.178 29.211 29.700 -0.519 0.000 0.752 266 E HN 0.120 nan 8.360 nan 0.000 0.449 267 I N 0.350 120.757 120.570 -0.272 0.000 2.286 267 I HA -0.213 3.956 4.170 -0.003 0.000 0.248 267 I C 1.945 177.838 176.117 -0.373 0.000 1.115 267 I CA 1.489 62.601 61.300 -0.313 0.000 1.392 267 I CB -0.599 37.206 38.000 -0.325 0.000 1.065 267 I HN 0.114 nan 8.210 nan 0.000 0.418 268 T N 0.524 114.845 114.554 -0.388 0.000 2.684 268 T HA -0.247 4.101 4.350 -0.003 0.000 0.267 268 T C 2.095 176.473 174.700 -0.537 0.000 1.036 268 T CA 1.745 63.525 62.100 -0.534 0.000 1.148 268 T CB -0.323 68.256 68.868 -0.481 0.000 0.863 268 T HN 0.343 nan 8.240 nan 0.000 0.436 269 R N 0.800 121.159 120.500 -0.235 0.000 2.083 269 R HA -0.060 4.278 4.340 -0.003 0.000 0.237 269 R C 2.582 178.846 176.300 -0.059 0.000 1.137 269 R CA 1.411 57.473 56.100 -0.063 0.000 0.951 269 R CB -0.082 30.251 30.300 0.056 0.000 0.851 269 R HN 0.330 nan 8.270 nan 0.000 0.434 270 R N -0.409 120.039 120.500 -0.087 0.000 2.115 270 R HA -0.055 4.283 4.340 -0.003 0.000 0.230 270 R C 2.214 178.633 176.300 0.199 0.000 1.111 270 R CA 1.183 57.311 56.100 0.047 0.000 0.976 270 R CB -0.041 30.305 30.300 0.077 0.000 0.870 270 R HN 0.130 nan 8.270 nan 0.000 0.445 271 V N -0.118 119.747 119.914 -0.082 0.000 2.407 271 V HA -0.201 3.918 4.120 -0.003 0.000 0.245 271 V C 1.814 177.879 176.094 -0.049 0.000 1.041 271 V CA 1.606 63.818 62.300 -0.147 0.000 1.040 271 V CB -0.571 30.923 31.823 -0.549 0.000 0.671 271 V HN 0.397 nan 8.190 nan 0.000 0.455 272 H N -0.352 118.604 119.070 -0.191 0.000 2.390 272 H HA -0.159 4.395 4.556 -0.003 0.000 0.298 272 H C 2.305 177.534 175.328 -0.166 0.000 1.106 272 H CA 1.420 57.285 56.048 -0.306 0.000 1.297 272 H CB -0.046 29.691 29.762 -0.043 0.000 1.375 272 H HN 0.292 nan 8.280 nan 0.000 0.509 273 L N 0.667 121.951 121.223 0.101 0.000 2.191 273 L HA -0.158 4.181 4.340 -0.003 0.000 0.212 273 L C 1.651 178.553 176.870 0.053 0.000 1.103 273 L CA 0.919 55.806 54.840 0.077 0.000 0.769 273 L CB -0.071 42.023 42.059 0.058 0.000 0.908 273 L HN 0.343 nan 8.230 nan 0.000 0.438 274 E N -0.123 120.123 120.200 0.076 0.000 2.465 274 E HA 0.084 4.432 4.350 -0.003 0.000 0.191 274 E C 1.330 177.951 176.600 0.034 0.000 1.053 274 E CA 0.693 57.135 56.400 0.071 0.000 0.869 274 E CB 0.501 30.310 29.700 0.182 0.000 0.977 274 E HN 0.458 nan 8.360 nan 0.000 0.483 275 G N 1.770 110.530 108.800 -0.066 0.000 2.136 275 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.242 275 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.242 275 G C 0.227 174.988 174.900 -0.232 0.000 0.989 275 G CA 0.081 45.144 45.100 -0.062 0.000 0.682 275 G HN 0.266 nan 8.290 nan 0.000 0.522 276 I N -0.407 119.903 120.570 -0.433 0.000 2.377 276 I HA 0.585 4.754 4.170 -0.003 0.000 0.293 276 I C 0.529 176.346 176.117 -0.500 0.000 0.987 276 I CA -0.932 60.212 61.300 -0.260 0.000 1.185 276 I CB 1.169 39.138 38.000 -0.050 0.000 1.341 276 I HN -0.032 nan 8.210 nan 0.000 0.455 277 F N 3.002 123.087 119.950 0.225 0.000 2.798 277 F HA 0.304 4.829 4.527 -0.003 0.000 0.328 277 F C 0.344 176.353 175.800 0.349 0.000 1.098 277 F CA -0.321 57.857 58.000 0.296 0.000 1.172 277 F CB 0.444 39.546 39.000 0.170 0.000 1.072 277 F HN 0.362 nan 8.300 nan 0.000 0.555 278 Q N 0.549 120.572 119.800 0.372 0.000 2.413 278 Q HA 0.852 5.191 4.340 -0.003 0.000 0.276 278 Q C -0.821 175.320 176.000 0.236 0.000 1.099 278 Q CA -0.722 55.295 55.803 0.356 0.000 0.814 278 Q CB 2.699 31.586 28.738 0.250 0.000 1.379 278 Q HN 0.129 nan 8.270 nan 0.000 0.436 279 A N 0.456 123.457 122.820 0.302 0.000 2.556 279 A HA 0.868 5.186 4.320 -0.003 0.000 0.294 279 A C -1.634 176.126 177.584 0.294 0.000 1.091 279 A CA -0.676 51.491 52.037 0.216 0.000 0.704 279 A CB 1.779 20.855 19.000 0.127 0.000 1.300 279 A HN 0.498 nan 8.150 nan 0.000 0.406 280 V N 1.462 121.516 119.914 0.235 0.000 2.735 280 V HA 0.928 5.046 4.120 -0.003 0.000 0.310 280 V C -1.612 174.646 176.094 0.275 0.000 1.061 280 V CA -0.538 61.873 62.300 0.186 0.000 0.913 280 V CB 1.724 33.604 31.823 0.096 0.000 1.005 280 V HN 1.412 nan 8.190 nan 0.000 0.428 281 Y N 1.762 122.103 120.300 0.069 0.000 2.624 281 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 281 Y C -0.520 175.373 175.900 -0.010 0.000 1.155 281 Y CA -0.554 57.556 58.100 0.017 0.000 1.046 281 Y CB 1.475 39.960 38.460 0.042 0.000 1.316 281 Y HN 0.712 nan 8.280 nan 0.000 0.457 282 T N -0.232 114.326 114.554 0.005 0.000 2.908 282 T HA 0.978 5.326 4.350 -0.003 0.000 0.290 282 T C -0.645 174.135 174.700 0.135 0.000 1.034 282 T CA -0.281 61.745 62.100 -0.123 0.000 1.010 282 T CB 1.756 70.369 68.868 -0.425 0.000 1.068 282 T HN 1.681 nan 8.240 nan 0.000 0.481 283 A N 0.490 123.426 122.820 0.193 0.000 2.604 283 A HA 0.797 5.115 4.320 -0.003 0.000 0.295 283 A C 0.900 178.601 177.584 0.194 0.000 1.067 283 A CA -0.450 51.715 52.037 0.213 0.000 0.683 283 A CB 0.875 20.022 19.000 0.246 0.000 1.281 283 A HN 1.243 nan 8.150 nan 0.000 0.407 284 G N -0.185 108.714 108.800 0.166 0.000 2.534 284 G HA2 0.324 4.282 3.960 -0.003 0.000 0.217 284 G HA3 0.324 4.282 3.960 -0.003 0.000 0.217 284 G C 0.693 175.681 174.900 0.148 0.000 1.128 284 G CA 1.310 46.503 45.100 0.156 0.000 0.784 284 G HN 1.720 nan 8.290 nan 0.000 0.542 285 V N -1.359 118.650 119.914 0.159 0.000 2.743 285 V HA 0.626 4.744 4.120 -0.003 0.000 0.301 285 V C 0.166 176.376 176.094 0.194 0.000 1.057 285 V CA -1.360 61.033 62.300 0.155 0.000 1.006 285 V CB 1.777 33.684 31.823 0.141 0.000 1.024 285 V HN -0.128 nan 8.190 nan 0.000 0.473 286 V N 5.388 125.409 119.914 0.179 0.000 2.408 286 V HA 0.442 4.560 4.120 -0.003 0.000 0.267 286 V C 0.152 176.322 176.094 0.127 0.000 1.047 286 V CA 0.094 62.510 62.300 0.192 0.000 0.937 286 V CB 0.346 32.266 31.823 0.162 0.000 0.999 286 V HN 0.744 nan 8.190 nan 0.000 0.472 287 L N 6.291 127.509 121.223 -0.009 0.000 2.327 287 L HA 0.595 4.933 4.340 -0.003 0.000 0.258 287 L C -2.678 173.931 176.870 -0.436 0.000 1.024 287 L CA -2.340 52.186 54.840 -0.523 0.000 0.825 287 L CB 2.574 44.017 42.059 -1.027 0.000 1.386 287 L HN 0.325 nan 8.230 nan 0.000 0.417 288 P HA 0.147 nan 4.420 nan 0.000 0.271 288 P C -1.325 175.815 177.300 -0.266 0.000 1.233 288 P CA -0.041 62.857 63.100 -0.337 0.000 0.764 288 P CB 0.490 32.010 31.700 -0.300 0.000 0.825 289 K N 4.740 125.140 120.400 0.000 0.000 2.535 289 K HA 0.434 4.752 4.320 -0.003 0.000 0.250 289 K C -3.039 173.624 176.600 0.104 0.000 0.948 289 K CA -2.371 53.950 56.287 0.058 0.000 0.796 289 K CB 1.929 34.429 32.500 -0.001 0.000 1.216 289 K HN 0.103 nan 8.250 nan 0.000 0.432 290 P HA -0.039 nan 4.420 nan 0.000 0.268 290 P C 0.657 177.852 177.300 -0.176 0.000 1.204 290 P CA -0.436 62.447 63.100 -0.362 0.000 0.768 290 P CB 0.794 32.278 31.700 -0.360 0.000 0.842 291 V N 0.835 120.642 119.914 -0.178 0.000 3.354 291 V HA 0.432 4.551 4.120 -0.003 0.000 0.258 291 V C 0.719 176.767 176.094 -0.075 0.000 1.159 291 V CA 0.971 63.234 62.300 -0.063 0.000 1.125 291 V CB -0.692 31.129 31.823 -0.003 0.000 0.774 291 V HN 0.609 nan 8.190 nan 0.000 0.464 292 G N -0.895 107.830 108.800 -0.126 0.000 2.755 292 G HA2 0.541 4.500 3.960 -0.003 0.000 0.297 292 G HA3 0.541 4.500 3.960 -0.003 0.000 0.297 292 G C -1.163 173.674 174.900 -0.106 0.000 1.441 292 G CA -0.263 44.762 45.100 -0.125 0.000 0.964 292 G HN 0.040 nan 8.290 nan 0.000 0.540 293 T N 0.807 115.312 114.554 -0.082 0.000 2.809 293 T HA 0.554 4.903 4.350 -0.003 0.000 0.284 293 T C -0.346 174.335 174.700 -0.031 0.000 0.992 293 T CA -0.236 61.838 62.100 -0.043 0.000 0.957 293 T CB 0.916 69.764 68.868 -0.034 0.000 0.942 293 T HN 0.676 nan 8.240 nan 0.000 0.439 294 C N 2.984 122.288 119.300 0.006 0.000 2.486 294 C HA 0.770 5.228 4.460 -0.003 0.000 0.348 294 C C -0.039 174.959 174.990 0.013 0.000 1.203 294 C CA -1.122 57.886 59.018 -0.016 0.000 1.911 294 C CB 1.267 28.988 27.740 -0.033 0.000 2.340 294 C HN 0.704 nan 8.230 nan 0.000 0.511 295 R N 0.574 121.096 120.500 0.036 0.000 2.599 295 R HA 0.397 4.736 4.340 -0.003 0.000 0.295 295 R C -1.541 174.835 176.300 0.127 0.000 0.963 295 R CA -0.514 55.641 56.100 0.093 0.000 0.883 295 R CB 1.190 31.572 30.300 0.137 0.000 1.171 295 R HN 0.710 nan 8.270 nan 0.000 0.450 296 Y N 1.303 121.676 120.300 0.121 0.000 2.359 296 Y HA 0.121 4.671 4.550 -0.000 0.000 0.330 296 Y C -0.023 175.796 175.900 -0.136 0.000 1.143 296 Y CA 0.537 58.679 58.100 0.071 0.000 1.318 296 Y CB 0.682 39.205 38.460 0.104 0.000 1.234 296 Y HN 0.416 nan 8.280 nan 0.000 0.522 297 W N 2.941 124.161 121.300 -0.133 0.000 2.706 297 W HA 0.489 5.137 4.660 -0.021 0.000 0.346 297 W C -0.787 175.621 176.519 -0.184 0.000 1.071 297 W CA -0.678 56.569 57.345 -0.162 0.000 1.206 297 W CB 1.008 30.487 29.460 0.032 0.000 1.413 297 W HN 0.379 nan 8.180 nan 0.000 0.542 298 H N 1.883 121.321 119.070 0.613 0.000 2.679 298 H HA 0.426 4.983 4.556 0.002 0.000 0.360 298 H C -0.688 174.669 175.328 0.048 0.000 1.105 298 H CA -1.016 55.231 56.048 0.332 0.000 1.196 298 H CB 2.226 32.162 29.762 0.290 0.000 1.636 298 H HN 0.066 nan 8.280 nan 0.000 0.531 299 R N 2.053 122.409 120.500 -0.239 0.000 2.288 299 R HA 0.244 4.582 4.340 -0.003 0.000 0.326 299 R C -0.713 175.362 176.300 -0.375 0.000 0.959 299 R CA -0.486 55.247 56.100 -0.612 0.000 0.834 299 R CB 0.942 30.421 30.300 -1.369 0.000 1.157 299 R HN 0.609 nan 8.270 nan 0.000 0.470 300 S N 4.859 120.251 115.700 -0.513 0.000 2.537 300 S HA 0.129 4.598 4.470 -0.003 0.000 0.286 300 S C 1.485 175.845 174.600 -0.399 0.000 1.299 300 S CA -0.123 57.748 58.200 -0.549 0.000 1.067 300 S CB 0.697 63.278 63.200 -1.032 0.000 0.864 300 S HN 0.554 nan 8.310 nan 0.000 0.494 301 L N 1.935 123.022 121.223 -0.227 0.000 2.577 301 L HA 0.311 4.650 4.340 -0.003 0.000 0.225 301 L C 0.921 177.739 176.870 -0.086 0.000 1.053 301 L CA 0.164 54.928 54.840 -0.128 0.000 0.866 301 L CB 0.024 42.039 42.059 -0.073 0.000 1.132 301 L HN 0.451 nan 8.230 nan 0.000 0.486 302 N N 0.676 119.316 118.700 -0.101 0.000 2.844 302 N HA 0.177 4.916 4.740 -0.003 0.000 0.268 302 N C -1.983 173.475 175.510 -0.087 0.000 1.574 302 N CA -1.933 51.072 53.050 -0.074 0.000 0.838 302 N CB 1.011 39.455 38.487 -0.071 0.000 1.177 302 N HN -0.098 nan 8.380 nan 0.000 0.495 303 P HA -0.157 nan 4.420 nan 0.000 0.219 303 P C 1.345 178.629 177.300 -0.027 0.000 1.146 303 P CA 0.769 63.828 63.100 -0.070 0.000 0.808 303 P CB 0.722 32.439 31.700 0.028 0.000 0.779 304 R N 0.864 121.355 120.500 -0.015 0.000 2.062 304 R HA -0.121 4.217 4.340 -0.003 0.000 0.231 304 R C 2.457 178.738 176.300 -0.033 0.000 1.136 304 R CA 1.705 57.803 56.100 -0.004 0.000 0.948 304 R CB -0.463 29.842 30.300 0.009 0.000 0.845 304 R HN 0.029 nan 8.270 nan 0.000 0.430 305 K N 0.601 120.948 120.400 -0.088 0.000 2.032 305 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 305 K C 2.215 178.714 176.600 -0.168 0.000 1.048 305 K CA 1.464 57.622 56.287 -0.215 0.000 0.927 305 K CB -0.163 32.172 32.500 -0.275 0.000 0.712 305 K HN 0.194 nan 8.250 nan 0.000 0.441 306 L N 0.670 121.840 121.223 -0.088 0.000 2.131 306 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 306 L C 2.353 179.256 176.870 0.054 0.000 1.092 306 L CA 1.047 55.891 54.840 0.006 0.000 0.759 306 L CB -0.298 41.789 42.059 0.047 0.000 0.903 306 L HN 0.250 nan 8.230 nan 0.000 0.435 307 I N -0.607 119.973 120.570 0.017 0.000 2.406 307 I HA -0.205 3.963 4.170 -0.003 0.000 0.249 307 I C 2.368 178.528 176.117 0.073 0.000 1.122 307 I CA 0.949 62.274 61.300 0.041 0.000 1.431 307 I CB -0.172 37.847 38.000 0.031 0.000 1.087 307 I HN 0.220 nan 8.210 nan 0.000 0.424 308 E N 0.385 120.619 120.200 0.057 0.000 2.118 308 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 308 E C 1.958 178.657 176.600 0.165 0.000 0.992 308 E CA 1.784 58.251 56.400 0.111 0.000 0.804 308 E CB -0.005 29.760 29.700 0.108 0.000 0.741 308 E HN 0.488 nan 8.360 nan 0.000 0.458 309 V N -1.983 117.983 119.914 0.088 0.000 3.596 309 V HA 0.121 4.239 4.120 -0.003 0.000 0.289 309 V C 0.103 176.349 176.094 0.253 0.000 1.336 309 V CA -0.261 62.120 62.300 0.135 0.000 1.137 309 V CB -0.163 31.689 31.823 0.050 0.000 0.966 309 V HN 0.127 nan 8.190 nan 0.000 0.428 310 K N -1.110 119.419 120.400 0.214 0.000 3.160 310 K HA -0.294 4.024 4.320 -0.003 0.000 0.280 310 K C 0.481 177.264 176.600 0.304 0.000 1.154 310 K CA 1.353 57.760 56.287 0.200 0.000 0.822 310 K CB -2.794 29.790 32.500 0.141 0.000 1.239 310 K HN 0.638 nan 8.250 nan 0.000 0.489 311 F N 2.036 122.108 119.950 0.203 0.000 2.149 311 F HA -0.061 4.464 4.527 -0.004 0.000 0.294 311 F C 1.305 177.102 175.800 -0.005 0.000 1.095 311 F CA 1.312 59.362 58.000 0.083 0.000 1.276 311 F CB 0.190 39.051 39.000 -0.232 0.000 1.023 311 F HN 0.136 nan 8.300 nan 0.000 0.480 312 S N 0.473 116.013 115.700 -0.266 0.000 2.648 312 S HA 0.443 4.912 4.470 -0.003 0.000 0.305 312 S C -0.996 173.533 174.600 -0.118 0.000 1.094 312 S CA -0.713 57.259 58.200 -0.379 0.000 0.983 312 S CB 1.536 64.495 63.200 -0.401 0.000 1.101 312 S HN 0.484 nan 8.310 nan 0.000 0.514 313 H N -0.024 118.986 119.070 -0.100 0.000 2.524 313 H HA 0.509 5.063 4.556 -0.004 0.000 0.353 313 H C -0.963 174.357 175.328 -0.013 0.000 1.136 313 H CA -1.035 54.989 56.048 -0.040 0.000 1.193 313 H CB 1.157 30.895 29.762 -0.040 0.000 1.558 313 H HN 0.670 nan 8.280 nan 0.000 0.515 314 L N 3.493 124.773 121.223 0.095 0.000 2.456 314 L HA 0.067 4.406 4.340 -0.003 0.000 0.277 314 L C 0.589 177.524 176.870 0.109 0.000 1.124 314 L CA -0.205 54.675 54.840 0.067 0.000 0.880 314 L CB 0.222 42.316 42.059 0.059 0.000 1.192 314 L HN 0.830 nan 8.230 nan 0.000 0.463 315 S N 3.976 119.730 115.700 0.090 0.000 2.596 315 S HA 0.181 4.649 4.470 -0.003 0.000 0.260 315 S C 1.123 175.764 174.600 0.069 0.000 1.336 315 S CA -0.374 57.896 58.200 0.117 0.000 0.993 315 S CB 1.107 64.353 63.200 0.078 0.000 0.923 315 S HN 0.789 nan 8.310 nan 0.000 0.567 316 R N 0.976 121.511 120.500 0.058 0.000 2.092 316 R HA 0.019 4.358 4.340 -0.003 0.000 0.231 316 R C 1.524 177.838 176.300 0.022 0.000 1.119 316 R CA 1.843 57.963 56.100 0.033 0.000 0.970 316 R CB -0.519 29.795 30.300 0.024 0.000 0.864 316 R HN 0.773 nan 8.270 nan 0.000 0.440 317 N N -0.647 118.065 118.700 0.021 0.000 2.383 317 N HA 0.113 4.851 4.740 -0.003 0.000 0.192 317 N C -0.426 175.087 175.510 0.004 0.000 1.141 317 N CA 0.248 53.304 53.050 0.010 0.000 0.851 317 N CB 0.456 38.948 38.487 0.008 0.000 0.976 317 N HN 0.025 nan 8.380 nan 0.000 0.465 318 M N 0.068 119.673 119.600 0.009 0.000 2.446 318 M HA 0.237 4.715 4.480 -0.003 0.000 0.294 318 M C -0.377 175.928 176.300 0.009 0.000 1.158 318 M CA -0.757 54.543 55.300 0.001 0.000 0.899 318 M CB 2.250 34.844 32.600 -0.009 0.000 1.687 318 M HN -0.017 nan 8.290 nan 0.000 0.455 319 T N -1.277 113.280 114.554 0.005 0.000 2.862 319 T HA 0.359 4.707 4.350 -0.003 0.000 0.276 319 T C 0.739 175.448 174.700 0.015 0.000 0.974 319 T CA -0.755 61.351 62.100 0.011 0.000 0.966 319 T CB 1.116 69.989 68.868 0.008 0.000 1.072 319 T HN 0.742 nan 8.240 nan 0.000 0.538 320 M N 0.243 119.855 119.600 0.021 0.000 2.159 320 M HA -0.052 4.427 4.480 -0.003 0.000 0.263 320 M C 2.464 178.777 176.300 0.023 0.000 1.063 320 M CA 1.700 57.016 55.300 0.028 0.000 1.110 320 M CB -1.094 31.524 32.600 0.030 0.000 1.374 320 M HN 0.859 nan 8.290 nan 0.000 0.411 321 Q N -0.634 119.174 119.800 0.014 0.000 2.084 321 Q HA -0.270 4.069 4.340 -0.003 0.000 0.202 321 Q C 2.169 178.168 176.000 -0.001 0.000 0.978 321 Q CA 2.019 57.827 55.803 0.008 0.000 0.844 321 Q CB -0.159 28.582 28.738 0.005 0.000 0.898 321 Q HN 0.485 nan 8.270 nan 0.000 0.426 322 R N -0.202 120.293 120.500 -0.008 0.000 2.075 322 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 322 R C 2.020 178.293 176.300 -0.045 0.000 1.126 322 R CA 2.354 58.437 56.100 -0.027 0.000 0.963 322 R CB -0.812 29.471 30.300 -0.028 0.000 0.858 322 R HN 0.223 nan 8.270 nan 0.000 0.435 323 T N 0.801 115.345 114.554 -0.018 0.000 2.708 323 T HA -0.124 4.225 4.350 -0.003 0.000 0.266 323 T C 1.832 176.563 174.700 0.052 0.000 1.037 323 T CA 1.797 63.899 62.100 0.003 0.000 1.146 323 T CB -0.168 68.747 68.868 0.078 0.000 0.865 323 T HN 0.204 nan 8.240 nan 0.000 0.435 324 M N 0.566 120.202 119.600 0.060 0.000 2.159 324 M HA -0.056 4.422 4.480 -0.003 0.000 0.263 324 M C 2.523 178.844 176.300 0.034 0.000 1.063 324 M CA 1.232 56.575 55.300 0.071 0.000 1.110 324 M CB -0.257 32.370 32.600 0.045 0.000 1.374 324 M HN 0.042 nan 8.290 nan 0.000 0.411 325 K N 0.961 121.355 120.400 -0.009 0.000 2.057 325 K HA -0.149 4.170 4.320 -0.003 0.000 0.206 325 K C 1.921 178.477 176.600 -0.072 0.000 1.050 325 K CA 1.174 57.442 56.287 -0.031 0.000 0.935 325 K CB -0.463 32.016 32.500 -0.035 0.000 0.715 325 K HN 0.250 nan 8.250 nan 0.000 0.439 326 L N 0.538 121.671 121.223 -0.150 0.000 2.042 326 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 326 L C 1.589 178.270 176.870 -0.316 0.000 1.076 326 L CA 1.788 56.448 54.840 -0.299 0.000 0.749 326 L CB -0.429 41.325 42.059 -0.509 0.000 0.893 326 L HN 0.138 nan 8.230 nan 0.000 0.432 327 Y N -0.717 119.560 120.300 -0.039 0.000 2.457 327 Y HA 0.271 4.818 4.550 -0.006 0.000 0.263 327 Y C 1.144 177.010 175.900 -0.056 0.000 1.164 327 Y CA -0.449 57.619 58.100 -0.054 0.000 1.274 327 Y CB -0.362 38.063 38.460 -0.058 0.000 1.097 327 Y HN 0.097 nan 8.280 nan 0.000 0.523 328 R N 1.332 121.870 120.500 0.064 0.000 2.537 328 R HA 0.295 4.633 4.340 -0.003 0.000 0.280 328 R C -1.059 175.243 176.300 0.004 0.000 1.058 328 R CA 0.205 56.321 56.100 0.027 0.000 1.057 328 R CB 0.139 30.443 30.300 0.007 0.000 0.973 328 R HN 0.197 nan 8.270 nan 0.000 0.438 329 L N 5.141 126.359 121.223 -0.008 0.000 2.323 329 L HA 0.538 4.876 4.340 -0.003 0.000 0.265 329 L C -1.873 174.980 176.870 -0.029 0.000 1.012 329 L CA -2.452 52.370 54.840 -0.029 0.000 0.820 329 L CB 1.856 43.884 42.059 -0.051 0.000 1.334 329 L HN 0.617 nan 8.230 nan 0.000 0.427 330 P HA 0.132 nan 4.420 nan 0.000 0.269 330 P C 0.378 177.660 177.300 -0.030 0.000 1.217 330 P CA -0.008 63.073 63.100 -0.031 0.000 0.783 330 P CB 0.591 32.269 31.700 -0.037 0.000 0.898 331 E N -0.243 119.945 120.200 -0.020 0.000 2.371 331 E HA 0.079 4.428 4.350 -0.003 0.000 0.194 331 E C 0.824 177.415 176.600 -0.015 0.000 1.012 331 E CA 1.190 57.581 56.400 -0.014 0.000 0.860 331 E CB -0.449 29.247 29.700 -0.006 0.000 0.811 331 E HN 0.697 nan 8.360 nan 0.000 0.502 332 T N -2.219 112.322 114.554 -0.020 0.000 2.900 332 T HA 0.598 4.946 4.350 -0.003 0.000 0.303 332 T C -3.111 171.567 174.700 -0.036 0.000 1.142 332 T CA -1.969 60.119 62.100 -0.020 0.000 1.007 332 T CB 2.016 70.882 68.868 -0.005 0.000 1.156 332 T HN -0.055 nan 8.240 nan 0.000 0.490 333 P HA 0.268 nan 4.420 nan 0.000 0.272 333 P C 0.372 177.651 177.300 -0.035 0.000 1.230 333 P CA -0.657 62.407 63.100 -0.059 0.000 0.788 333 P CB 0.693 32.348 31.700 -0.076 0.000 0.949 334 K N -0.982 119.395 120.400 -0.039 0.000 2.348 334 K HA 0.131 4.449 4.320 -0.003 0.000 0.194 334 K C 0.076 176.667 176.600 -0.016 0.000 1.052 334 K CA 0.164 56.436 56.287 -0.025 0.000 1.004 334 K CB -0.329 32.153 32.500 -0.030 0.000 0.873 334 K HN 0.165 nan 8.250 nan 0.000 0.523 335 T N 2.595 117.138 114.554 -0.017 0.000 2.834 335 T HA 0.285 4.634 4.350 -0.003 0.000 0.298 335 T C 0.033 174.742 174.700 0.015 0.000 0.966 335 T CA -0.203 61.895 62.100 -0.003 0.000 1.141 335 T CB 1.015 69.880 68.868 -0.004 0.000 0.905 335 T HN 0.376 nan 8.240 nan 0.000 0.535 336 A N 2.937 125.766 122.820 0.016 0.000 2.548 336 A HA 0.492 4.810 4.320 -0.003 0.000 0.247 336 A C 1.590 179.196 177.584 0.037 0.000 1.067 336 A CA 0.190 52.241 52.037 0.024 0.000 0.757 336 A CB -0.773 18.239 19.000 0.019 0.000 0.996 336 A HN 1.614 nan 8.150 nan 0.000 0.504 337 G N 0.903 109.730 108.800 0.044 0.000 2.148 337 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.254 337 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.254 337 G C 0.057 175.004 174.900 0.079 0.000 0.981 337 G CA 0.304 45.437 45.100 0.055 0.000 0.670 337 G HN 1.476 nan 8.290 nan 0.000 0.528 338 L N 1.293 122.571 121.223 0.092 0.000 2.410 338 L HA 0.733 5.071 4.340 -0.003 0.000 0.273 338 L C 0.737 177.731 176.870 0.207 0.000 1.144 338 L CA 0.068 54.997 54.840 0.147 0.000 0.863 338 L CB 0.299 42.428 42.059 0.116 0.000 1.140 338 L HN 0.566 nan 8.230 nan 0.000 0.463 339 R N 3.446 124.098 120.500 0.254 0.000 2.710 339 R HA 0.678 5.016 4.340 -0.003 0.000 0.270 339 R C -2.938 173.387 176.300 0.042 0.000 1.021 339 R CA -2.051 54.171 56.100 0.203 0.000 0.889 339 R CB 0.568 30.918 30.300 0.083 0.000 1.243 339 R HN 0.232 nan 8.270 nan 0.000 0.464 340 P HA -0.071 nan 4.420 nan 0.000 0.266 340 P C -0.299 176.795 177.300 -0.343 0.000 1.195 340 P CA -0.031 62.645 63.100 -0.706 0.000 0.768 340 P CB 0.502 31.836 31.700 -0.610 0.000 0.838 341 M N 2.919 122.319 119.600 -0.333 0.000 2.251 341 M HA 0.006 4.484 4.480 -0.003 0.000 0.343 341 M C -0.019 176.168 176.300 -0.188 0.000 1.245 341 M CA 1.201 56.389 55.300 -0.186 0.000 1.061 341 M CB 0.139 32.646 32.600 -0.155 0.000 1.723 341 M HN 0.378 nan 8.290 nan 0.000 0.449 342 E N 2.079 122.251 120.200 -0.047 0.000 2.316 342 E HA 0.291 4.639 4.350 -0.003 0.000 0.258 342 E C 0.574 177.300 176.600 0.210 0.000 0.952 342 E CA -0.811 55.628 56.400 0.065 0.000 0.818 342 E CB 1.397 31.119 29.700 0.037 0.000 1.260 342 E HN 0.666 nan 8.360 nan 0.000 0.416 343 T N 0.907 115.628 114.554 0.279 0.000 2.720 343 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 343 T C 1.590 176.327 174.700 0.063 0.000 1.037 343 T CA 1.882 64.064 62.100 0.135 0.000 1.144 343 T CB -0.223 68.656 68.868 0.019 0.000 0.864 343 T HN 0.484 nan 8.240 nan 0.000 0.444 344 K N 1.047 121.478 120.400 0.051 0.000 2.360 344 K HA -0.108 4.210 4.320 -0.003 0.000 0.201 344 K C 0.942 177.557 176.600 0.026 0.000 1.046 344 K CA 1.482 57.786 56.287 0.028 0.000 0.945 344 K CB -0.024 32.490 32.500 0.024 0.000 0.750 344 K HN 0.228 nan 8.250 nan 0.000 0.464 345 D N 0.933 121.353 120.400 0.032 0.000 2.350 345 D HA 0.094 4.732 4.640 -0.003 0.000 0.213 345 D C 1.734 178.034 176.300 -0.000 0.000 1.031 345 D CA 0.204 54.210 54.000 0.011 0.000 0.861 345 D CB 0.060 40.856 40.800 -0.006 0.000 0.926 345 D HN 0.263 nan 8.370 nan 0.000 0.520 346 I N 1.627 122.212 120.570 0.025 0.000 2.163 346 I HA -0.220 3.948 4.170 -0.003 0.000 0.243 346 I C -0.588 175.546 176.117 0.027 0.000 1.085 346 I CA 1.393 62.710 61.300 0.027 0.000 1.347 346 I CB -1.177 36.843 38.000 0.033 0.000 1.044 346 I HN 0.002 nan 8.210 nan 0.000 0.408 347 P HA -0.135 nan 4.420 nan 0.000 0.216 347 P C 2.001 179.348 177.300 0.079 0.000 1.153 347 P CA 1.064 64.198 63.100 0.057 0.000 0.848 347 P CB 0.044 31.765 31.700 0.035 0.000 0.787 348 V N -0.388 119.549 119.914 0.038 0.000 2.427 348 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 348 V C 2.162 178.263 176.094 0.011 0.000 1.051 348 V CA 1.638 63.958 62.300 0.033 0.000 1.048 348 V CB -0.854 30.986 31.823 0.029 0.000 0.666 348 V HN -0.112 nan 8.190 nan 0.000 0.456 349 V N 0.384 120.257 119.914 -0.068 0.000 2.343 349 V HA -0.286 3.833 4.120 -0.003 0.000 0.247 349 V C 2.462 178.468 176.094 -0.147 0.000 1.051 349 V CA 2.495 64.635 62.300 -0.267 0.000 1.036 349 V CB -0.995 30.483 31.823 -0.574 0.000 0.654 349 V HN 0.780 nan 8.190 nan 0.000 0.451 350 H N -0.021 118.978 119.070 -0.119 0.000 2.319 350 H HA -0.241 4.314 4.556 -0.002 0.000 0.299 350 H C 2.420 177.749 175.328 0.000 0.000 1.092 350 H CA 2.390 58.414 56.048 -0.040 0.000 1.302 350 H CB 0.120 29.883 29.762 0.000 0.000 1.373 350 H HN 0.526 nan 8.280 nan 0.000 0.497 351 Q N 0.410 120.185 119.800 -0.042 0.000 2.020 351 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 351 Q C 2.792 178.758 176.000 -0.056 0.000 0.982 351 Q CA 1.604 57.362 55.803 -0.074 0.000 0.838 351 Q CB 0.025 28.773 28.738 0.017 0.000 0.899 351 Q HN 0.494 nan 8.270 nan 0.000 0.423 352 L N 0.307 121.543 121.223 0.022 0.000 2.012 352 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 352 L C 2.536 179.458 176.870 0.086 0.000 1.073 352 L CA 0.825 55.710 54.840 0.074 0.000 0.748 352 L CB -0.497 41.668 42.059 0.176 0.000 0.891 352 L HN 0.342 nan 8.230 nan 0.000 0.431 353 L N -0.774 120.514 121.223 0.109 0.000 2.017 353 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 353 L C 2.467 179.351 176.870 0.023 0.000 1.073 353 L CA 2.082 56.979 54.840 0.095 0.000 0.745 353 L CB -0.709 41.370 42.059 0.033 0.000 0.894 353 L HN 0.146 nan 8.230 nan 0.000 0.432 354 T N -0.375 114.109 114.554 -0.116 0.000 2.684 354 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 354 T C 2.014 176.667 174.700 -0.079 0.000 1.036 354 T CA 1.818 63.829 62.100 -0.149 0.000 1.148 354 T CB -0.231 68.453 68.868 -0.307 0.000 0.863 354 T HN 0.345 nan 8.240 nan 0.000 0.436 355 R N -0.454 120.012 120.500 -0.057 0.000 2.075 355 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 355 R C 2.329 178.607 176.300 -0.038 0.000 1.126 355 R CA 1.287 57.358 56.100 -0.048 0.000 0.963 355 R CB -0.430 29.849 30.300 -0.034 0.000 0.858 355 R HN 0.444 nan 8.270 nan 0.000 0.435 356 Y N 1.314 121.550 120.300 -0.107 0.000 2.242 356 Y HA -0.116 4.431 4.550 -0.005 0.000 0.291 356 Y C 1.785 177.631 175.900 -0.090 0.000 1.137 356 Y CA 1.317 59.347 58.100 -0.117 0.000 1.181 356 Y CB -0.063 38.343 38.460 -0.090 0.000 0.989 356 Y HN -0.041 nan 8.280 nan 0.000 0.527 357 L N 0.044 121.289 121.223 0.037 0.000 2.376 357 L HA -0.165 4.173 4.340 -0.003 0.000 0.219 357 L C 2.153 178.964 176.870 -0.098 0.000 1.133 357 L CA 0.633 55.529 54.840 0.094 0.000 0.816 357 L CB -0.429 41.731 42.059 0.168 0.000 0.933 357 L HN 0.076 nan 8.230 nan 0.000 0.449 358 K N 0.807 121.092 120.400 -0.191 0.000 2.211 358 K HA -0.231 4.087 4.320 -0.003 0.000 0.204 358 K C 1.923 178.351 176.600 -0.286 0.000 1.047 358 K CA 1.377 57.551 56.287 -0.188 0.000 0.935 358 K CB -0.319 32.081 32.500 -0.167 0.000 0.728 358 K HN 0.622 nan 8.250 nan 0.000 0.452 359 Q N -0.485 118.964 119.800 -0.585 0.000 2.435 359 Q HA 0.001 4.340 4.340 -0.003 0.000 0.207 359 Q C -0.003 175.491 176.000 -0.844 0.000 0.956 359 Q CA 0.428 55.778 55.803 -0.755 0.000 0.917 359 Q CB -0.043 28.103 28.738 -0.986 0.000 0.997 359 Q HN 0.030 nan 8.270 nan 0.000 0.497 360 F N -0.345 119.428 119.950 -0.296 0.000 2.457 360 F HA 0.346 4.867 4.527 -0.010 0.000 0.330 360 F C 1.229 176.846 175.800 -0.305 0.000 1.069 360 F CA -1.107 56.689 58.000 -0.339 0.000 1.009 360 F CB 0.765 39.636 39.000 -0.215 0.000 1.276 360 F HN -0.068 nan 8.300 nan 0.000 0.492 361 H N 0.343 119.432 119.070 0.032 0.000 2.648 361 H HA 0.295 4.848 4.556 -0.005 0.000 0.265 361 H C -0.526 174.613 175.328 -0.316 0.000 0.961 361 H CA 0.366 56.278 56.048 -0.226 0.000 1.185 361 H CB 0.941 30.427 29.762 -0.461 0.000 1.449 361 H HN 0.197 nan 8.280 nan 0.000 0.523 362 L N 2.025 123.207 121.223 -0.068 0.000 2.415 362 L HA 0.405 4.743 4.340 -0.003 0.000 0.268 362 L C -0.380 176.494 176.870 0.008 0.000 0.984 362 L CA -0.290 54.501 54.840 -0.081 0.000 0.853 362 L CB 1.410 43.386 42.059 -0.138 0.000 1.215 362 L HN 0.126 nan 8.230 nan 0.000 0.419 363 T N 2.654 117.256 114.554 0.079 0.000 2.883 363 T HA 0.767 5.116 4.350 -0.003 0.000 0.301 363 T C -3.140 171.631 174.700 0.119 0.000 1.158 363 T CA -1.803 60.374 62.100 0.128 0.000 1.007 363 T CB 2.153 71.127 68.868 0.177 0.000 1.186 363 T HN 0.379 nan 8.240 nan 0.000 0.499 364 P HA 0.485 nan 4.420 nan 0.000 0.279 364 P C -0.954 176.391 177.300 0.075 0.000 1.252 364 P CA -0.609 62.541 63.100 0.084 0.000 0.811 364 P CB 1.080 32.810 31.700 0.050 0.000 1.035 365 V N 3.315 123.283 119.914 0.089 0.000 2.304 365 V HA 0.313 4.431 4.120 -0.003 0.000 0.278 365 V C 0.418 176.590 176.094 0.131 0.000 1.018 365 V CA -0.195 62.154 62.300 0.082 0.000 0.814 365 V CB 0.538 32.401 31.823 0.068 0.000 1.021 365 V HN 0.497 nan 8.190 nan 0.000 0.440 366 M N 3.703 123.404 119.600 0.168 0.000 2.300 366 M HA 0.443 4.922 4.480 -0.003 0.000 0.348 366 M C 0.630 177.113 176.300 0.304 0.000 1.151 366 M CA -0.213 55.238 55.300 0.252 0.000 1.046 366 M CB 2.069 34.862 32.600 0.321 0.000 1.647 366 M HN 0.719 nan 8.290 nan 0.000 0.451 367 S N 1.366 117.186 115.700 0.200 0.000 2.617 367 S HA 0.072 4.541 4.470 -0.003 0.000 0.259 367 S C 0.761 175.316 174.600 -0.074 0.000 1.301 367 S CA -0.441 57.800 58.200 0.067 0.000 0.984 367 S CB 1.049 64.267 63.200 0.030 0.000 0.954 367 S HN 0.859 nan 8.310 nan 0.000 0.572 368 Q N -0.047 119.527 119.800 -0.377 0.000 2.170 368 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 368 Q C 1.700 177.652 176.000 -0.081 0.000 0.976 368 Q CA 1.420 57.003 55.803 -0.367 0.000 0.858 368 Q CB -0.091 28.417 28.738 -0.384 0.000 0.907 368 Q HN 0.744 nan 8.270 nan 0.000 0.433 369 E N 0.557 120.728 120.200 -0.049 0.000 2.072 369 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 369 E C 1.757 178.383 176.600 0.043 0.000 0.985 369 E CA 1.109 57.504 56.400 -0.008 0.000 0.801 369 E CB -0.010 29.675 29.700 -0.024 0.000 0.750 369 E HN 0.508 nan 8.360 nan 0.000 0.452 370 E N 0.318 120.568 120.200 0.084 0.000 2.110 370 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 370 E C 2.207 179.000 176.600 0.322 0.000 0.988 370 E CA 0.847 57.341 56.400 0.158 0.000 0.804 370 E CB 0.077 29.945 29.700 0.281 0.000 0.745 370 E HN 0.003 nan 8.360 nan 0.000 0.458 371 V N 1.456 121.585 119.914 0.359 0.000 2.343 371 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 371 V C 2.374 178.744 176.094 0.460 0.000 1.051 371 V CA 2.090 64.701 62.300 0.519 0.000 1.036 371 V CB -0.431 31.616 31.823 0.373 0.000 0.654 371 V HN 0.317 nan 8.190 nan 0.000 0.451 372 E N -0.306 120.043 120.200 0.248 0.000 2.058 372 E HA -0.332 4.016 4.350 -0.003 0.000 0.194 372 E C 2.182 178.912 176.600 0.216 0.000 0.997 372 E CA 1.986 58.502 56.400 0.194 0.000 0.801 372 E CB -0.226 29.506 29.700 0.054 0.000 0.746 372 E HN 0.801 nan 8.360 nan 0.000 0.450 373 H N -1.061 118.025 119.070 0.027 0.000 2.321 373 H HA -0.141 4.413 4.556 -0.003 0.000 0.300 373 H C 1.514 176.879 175.328 0.061 0.000 1.087 373 H CA 2.471 58.447 56.048 -0.120 0.000 1.319 373 H CB -0.353 29.100 29.762 -0.515 0.000 1.379 373 H HN 0.269 nan 8.280 nan 0.000 0.501 374 W N -1.352 120.112 121.300 0.273 0.000 2.584 374 W HA 0.056 4.716 4.660 0.001 0.000 0.264 374 W C 1.064 177.626 176.519 0.072 0.000 1.264 374 W CA 0.027 57.470 57.345 0.163 0.000 1.306 374 W CB 0.201 29.656 29.460 -0.008 0.000 1.110 374 W HN 0.159 nan 8.180 nan 0.000 0.606 375 F N -3.588 116.698 119.950 0.561 0.000 2.711 375 F HA 0.199 4.723 4.527 -0.004 0.000 0.296 375 F C 0.647 176.547 175.800 0.167 0.000 1.096 375 F CA -0.837 57.383 58.000 0.365 0.000 1.280 375 F CB -0.868 38.258 39.000 0.210 0.000 1.060 375 F HN -0.381 nan 8.300 nan 0.000 0.608 376 Y N 4.587 125.003 120.300 0.193 0.000 2.632 376 Y HA 0.168 4.717 4.550 -0.003 0.000 0.329 376 Y C -2.376 173.497 175.900 -0.045 0.000 1.174 376 Y CA -3.091 55.036 58.100 0.046 0.000 1.469 376 Y CB 0.112 38.582 38.460 0.016 0.000 1.242 376 Y HN -0.167 nan 8.280 nan 0.000 0.540 377 P HA 0.095 nan 4.420 nan 0.000 0.268 377 P C -1.467 175.617 177.300 -0.360 0.000 1.204 377 P CA 0.227 63.060 63.100 -0.444 0.000 0.768 377 P CB 0.502 31.901 31.700 -0.501 0.000 0.842 378 Q N 0.368 119.994 119.800 -0.290 0.000 2.274 378 Q HA 0.210 4.548 4.340 -0.003 0.000 0.268 378 Q C -0.662 175.226 176.000 -0.188 0.000 1.015 378 Q CA -0.730 54.938 55.803 -0.225 0.000 0.775 378 Q CB 2.155 30.723 28.738 -0.284 0.000 1.256 378 Q HN 0.265 nan 8.270 nan 0.000 0.442 379 E N 2.736 122.868 120.200 -0.114 0.000 2.414 379 E HA -0.054 4.294 4.350 -0.003 0.000 0.263 379 E C 0.175 176.754 176.600 -0.037 0.000 1.000 379 E CA 0.352 56.719 56.400 -0.054 0.000 0.914 379 E CB 0.034 29.715 29.700 -0.032 0.000 0.948 379 E HN 0.792 nan 8.360 nan 0.000 0.444 380 N N 1.891 120.604 118.700 0.021 0.000 2.800 380 N HA -0.226 4.512 4.740 -0.003 0.000 0.250 380 N C 0.635 176.200 175.510 0.092 0.000 1.078 380 N CA 1.650 54.739 53.050 0.064 0.000 0.804 380 N CB -1.487 37.015 38.487 0.025 0.000 1.135 380 N HN 0.667 nan 8.380 nan 0.000 0.565 381 I N -1.358 119.196 120.570 -0.027 0.000 3.669 381 I HA 0.289 4.458 4.170 -0.003 0.000 0.255 381 I C 0.072 175.966 176.117 -0.372 0.000 1.144 381 I CA -0.086 61.104 61.300 -0.183 0.000 1.447 381 I CB 0.511 38.200 38.000 -0.519 0.000 1.622 381 I HN 0.022 nan 8.210 nan 0.000 0.435 382 I N 0.686 120.959 120.570 -0.495 0.000 2.607 382 I HA 0.418 4.587 4.170 -0.003 0.000 0.290 382 I C -1.896 174.053 176.117 -0.281 0.000 1.129 382 I CA -0.223 60.800 61.300 -0.463 0.000 1.042 382 I CB 1.956 39.484 38.000 -0.787 0.000 1.242 382 I HN 0.027 nan 8.210 nan 0.000 0.421 383 D N 5.542 125.770 120.400 -0.286 0.000 2.375 383 D HA 0.529 5.167 4.640 -0.003 0.000 0.247 383 D C -1.114 175.077 176.300 -0.180 0.000 1.061 383 D CA -0.181 53.625 54.000 -0.324 0.000 0.834 383 D CB 2.237 42.703 40.800 -0.555 0.000 1.247 383 D HN 0.486 nan 8.370 nan 0.000 0.489 384 T N 2.056 116.556 114.554 -0.092 0.000 2.879 384 T HA 0.443 4.791 4.350 -0.003 0.000 0.290 384 T C -0.679 173.996 174.700 -0.040 0.000 0.993 384 T CA -0.481 61.690 62.100 0.117 0.000 0.975 384 T CB 0.746 69.721 68.868 0.177 0.000 0.981 384 T HN 0.112 nan 8.240 nan 0.000 0.439 385 F N 2.284 122.302 119.950 0.113 0.000 2.507 385 F HA 0.625 5.151 4.527 -0.002 0.000 0.325 385 F C 0.380 176.271 175.800 0.152 0.000 1.116 385 F CA -1.062 56.999 58.000 0.101 0.000 0.930 385 F CB 1.740 40.806 39.000 0.109 0.000 1.146 385 F HN 0.384 nan 8.300 nan 0.000 0.447 386 V N 1.004 121.054 119.914 0.228 0.000 2.850 386 V HA 0.721 4.839 4.120 -0.003 0.000 0.315 386 V C -0.708 175.492 176.094 0.176 0.000 1.064 386 V CA -0.889 61.533 62.300 0.203 0.000 0.979 386 V CB 1.631 33.518 31.823 0.107 0.000 1.039 386 V HN 0.441 nan 8.190 nan 0.000 0.452 387 V N 3.062 123.065 119.914 0.148 0.000 2.333 387 V HA 0.399 4.517 4.120 -0.003 0.000 0.274 387 V C 0.216 176.359 176.094 0.082 0.000 1.028 387 V CA -0.120 62.242 62.300 0.105 0.000 0.851 387 V CB 0.748 32.620 31.823 0.082 0.000 1.000 387 V HN 1.055 nan 8.190 nan 0.000 0.456 388 E N 5.112 125.354 120.200 0.070 0.000 2.081 388 E HA 0.277 4.625 4.350 -0.003 0.000 0.276 388 E C 0.010 176.636 176.600 0.044 0.000 0.950 388 E CA -0.647 55.785 56.400 0.053 0.000 0.776 388 E CB 0.850 30.578 29.700 0.047 0.000 1.094 388 E HN 0.855 nan 8.360 nan 0.000 0.402 389 N N 3.255 121.978 118.700 0.038 0.000 2.328 389 N HA 0.054 4.792 4.740 -0.003 0.000 0.277 389 N C 0.754 176.281 175.510 0.027 0.000 1.286 389 N CA 0.300 53.369 53.050 0.032 0.000 0.949 389 N CB 0.213 38.718 38.487 0.029 0.000 1.136 389 N HN 0.342 nan 8.380 nan 0.000 0.550 390 A N -0.925 121.908 122.820 0.023 0.000 2.121 390 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 390 A C 1.197 178.792 177.584 0.018 0.000 1.154 390 A CA 1.174 53.223 52.037 0.019 0.000 0.679 390 A CB -0.903 18.107 19.000 0.016 0.000 0.795 390 A HN 0.733 nan 8.150 nan 0.000 0.458 391 N N -1.354 117.357 118.700 0.019 0.000 2.280 391 N HA 0.285 5.024 4.740 -0.003 0.000 0.192 391 N C 1.010 176.531 175.510 0.019 0.000 1.109 391 N CA 1.034 54.094 53.050 0.017 0.000 0.855 391 N CB 0.523 39.020 38.487 0.017 0.000 0.974 391 N HN 0.538 nan 8.380 nan 0.000 0.482 392 G N 0.512 109.325 108.800 0.022 0.000 2.141 392 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.242 392 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.242 392 G C -0.126 174.789 174.900 0.025 0.000 0.982 392 G CA 0.008 45.122 45.100 0.023 0.000 0.662 392 G HN 0.441 nan 8.290 nan 0.000 0.527 393 E N 0.312 120.528 120.200 0.027 0.000 2.227 393 E HA 0.509 4.858 4.350 -0.003 0.000 0.282 393 E C 0.210 176.833 176.600 0.037 0.000 1.015 393 E CA -0.732 55.685 56.400 0.029 0.000 0.823 393 E CB 1.243 30.959 29.700 0.026 0.000 1.081 393 E HN 0.077 nan 8.360 nan 0.000 0.396 394 V N 4.732 124.671 119.914 0.042 0.000 2.455 394 V HA 0.065 4.183 4.120 -0.003 0.000 0.273 394 V C 1.147 177.279 176.094 0.063 0.000 1.045 394 V CA 0.520 62.854 62.300 0.057 0.000 0.976 394 V CB 0.913 32.770 31.823 0.058 0.000 0.993 394 V HN 0.962 nan 8.190 nan 0.000 0.475 395 T N -0.002 114.592 114.554 0.067 0.000 2.959 395 T HA 0.303 4.651 4.350 -0.003 0.000 0.254 395 T C 0.090 174.821 174.700 0.052 0.000 1.003 395 T CA -0.094 62.038 62.100 0.053 0.000 0.950 395 T CB 0.284 69.176 68.868 0.041 0.000 1.090 395 T HN 0.625 nan 8.240 nan 0.000 0.503 396 D N 0.336 120.783 120.400 0.079 0.000 2.599 396 D HA 0.630 5.268 4.640 -0.003 0.000 0.252 396 D C -1.465 174.935 176.300 0.166 0.000 1.232 396 D CA -0.849 53.177 54.000 0.043 0.000 0.819 396 D CB 1.858 42.672 40.800 0.023 0.000 1.401 396 D HN 0.351 nan 8.370 nan 0.000 0.429 397 F N -0.558 119.387 119.950 -0.008 0.000 2.654 397 F HA 0.757 5.284 4.527 0.001 0.000 0.308 397 F C -2.334 173.511 175.800 0.076 0.000 1.108 397 F CA -1.365 56.658 58.000 0.038 0.000 0.957 397 F CB 0.828 39.830 39.000 0.004 0.000 1.309 397 F HN 0.305 nan 8.300 nan 0.000 0.446 398 L N 1.305 122.743 121.223 0.358 0.000 2.341 398 L HA 1.008 5.346 4.340 -0.003 0.000 0.267 398 L C -0.624 176.582 176.870 0.560 0.000 1.009 398 L CA -0.831 54.209 54.840 0.334 0.000 0.819 398 L CB 1.947 44.157 42.059 0.250 0.000 1.323 398 L HN 0.946 nan 8.230 nan 0.000 0.425 399 S N 0.901 116.961 115.700 0.600 0.000 2.541 399 S HA 0.919 5.388 4.470 -0.003 0.000 0.271 399 S C -0.986 173.998 174.600 0.640 0.000 1.133 399 S CA -0.665 57.905 58.200 0.616 0.000 0.876 399 S CB 1.402 65.184 63.200 0.970 0.000 1.105 399 S HN 1.148 nan 8.310 nan 0.000 0.470 400 F N -0.855 119.362 119.950 0.445 0.000 2.641 400 F HA 0.790 5.316 4.527 -0.003 0.000 0.308 400 F C -1.213 174.683 175.800 0.159 0.000 1.105 400 F CA -1.547 56.588 58.000 0.224 0.000 0.964 400 F CB 0.420 39.447 39.000 0.046 0.000 1.294 400 F HN 0.775 nan 8.300 nan 0.000 0.442 401 Y N -0.975 119.488 120.300 0.272 0.000 2.496 401 Y HA 0.834 5.383 4.550 -0.002 0.000 0.331 401 Y C -0.544 175.570 175.900 0.357 0.000 1.140 401 Y CA -1.522 56.686 58.100 0.181 0.000 1.166 401 Y CB 1.171 39.707 38.460 0.127 0.000 1.249 401 Y HN 0.664 nan 8.280 nan 0.000 0.479 402 T N 4.617 119.538 114.554 0.612 0.000 2.733 402 T HA 0.460 4.808 4.350 -0.003 0.000 0.294 402 T C -1.366 173.596 174.700 0.438 0.000 0.956 402 T CA -0.302 62.152 62.100 0.590 0.000 0.987 402 T CB 0.414 69.598 68.868 0.526 0.000 0.920 402 T HN 0.609 nan 8.240 nan 0.000 0.470 403 L N 7.548 128.959 121.223 0.313 0.000 2.529 403 L HA 0.489 4.827 4.340 -0.003 0.000 0.260 403 L C -2.667 174.256 176.870 0.088 0.000 0.997 403 L CA -2.024 52.792 54.840 -0.039 0.000 0.885 403 L CB 1.524 43.370 42.059 -0.354 0.000 1.185 403 L HN 0.291 nan 8.230 nan 0.000 0.442 404 P HA 0.389 nan 4.420 nan 0.000 0.276 404 P C -0.868 176.471 177.300 0.065 0.000 1.252 404 P CA -0.288 62.847 63.100 0.059 0.000 0.802 404 P CB 1.408 33.133 31.700 0.041 0.000 1.035 405 S N -0.573 115.156 115.700 0.049 0.000 2.536 405 S HA 0.456 4.925 4.470 -0.003 0.000 0.298 405 S C -0.351 174.296 174.600 0.078 0.000 1.083 405 S CA -0.402 57.834 58.200 0.061 0.000 0.995 405 S CB 1.040 64.230 63.200 -0.016 0.000 1.058 405 S HN 0.360 nan 8.310 nan 0.000 0.488 406 T N 2.603 117.213 114.554 0.092 0.000 2.869 406 T HA 0.409 4.757 4.350 -0.003 0.000 0.295 406 T C -0.008 174.760 174.700 0.114 0.000 0.987 406 T CA -0.084 62.067 62.100 0.086 0.000 1.109 406 T CB 0.014 68.918 68.868 0.061 0.000 0.932 406 T HN 0.379 nan 8.240 nan 0.000 0.518 407 I N 3.904 124.533 120.570 0.098 0.000 2.307 407 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 407 I C -0.068 176.048 176.117 -0.001 0.000 1.021 407 I CA -0.653 60.679 61.300 0.053 0.000 1.224 407 I CB 1.073 39.123 38.000 0.084 0.000 1.376 407 I HN 0.417 nan 8.210 nan 0.000 0.470 408 M N 5.799 125.351 119.600 -0.081 0.000 2.250 408 M HA 0.279 4.757 4.480 -0.003 0.000 0.344 408 M C 0.715 177.000 176.300 -0.025 0.000 1.150 408 M CA 0.228 55.500 55.300 -0.047 0.000 1.147 408 M CB 0.272 32.827 32.600 -0.074 0.000 1.498 408 M HN 0.483 nan 8.290 nan 0.000 0.461 409 N N 0.329 119.029 118.700 -0.000 0.000 2.747 409 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 409 N C -0.910 174.605 175.510 0.008 0.000 1.107 409 N CA 0.583 53.628 53.050 -0.009 0.000 0.707 409 N CB -1.698 36.765 38.487 -0.039 0.000 1.054 409 N HN 0.721 nan 8.380 nan 0.000 0.555 410 H N 0.051 119.107 119.070 -0.024 0.000 2.511 410 H HA 0.248 4.802 4.556 -0.003 0.000 0.328 410 H C -1.632 173.693 175.328 -0.006 0.000 1.044 410 H CA -1.433 54.613 56.048 -0.004 0.000 1.212 410 H CB 1.822 31.603 29.762 0.031 0.000 1.428 410 H HN -0.162 nan 8.280 nan 0.000 0.483 411 P HA -0.105 nan 4.420 nan 0.000 0.220 411 P C 1.107 178.444 177.300 0.062 0.000 1.148 411 P CA 1.552 64.651 63.100 -0.001 0.000 0.803 411 P CB 0.526 32.178 31.700 -0.079 0.000 0.782 412 T N -6.381 108.284 114.554 0.185 0.000 3.098 412 T HA 0.098 4.446 4.350 -0.003 0.000 0.246 412 T C 0.545 175.182 174.700 -0.106 0.000 0.983 412 T CA -0.036 62.059 62.100 -0.008 0.000 1.094 412 T CB -0.664 68.114 68.868 -0.150 0.000 1.035 412 T HN 0.043 nan 8.240 nan 0.000 0.456 413 H N 1.435 120.547 119.070 0.071 0.000 2.640 413 H HA 0.488 5.043 4.556 -0.002 0.000 0.297 413 H C 0.671 175.955 175.328 -0.074 0.000 1.073 413 H CA -0.827 55.140 56.048 -0.134 0.000 1.305 413 H CB 1.264 30.796 29.762 -0.383 0.000 1.404 413 H HN -0.017 nan 8.280 nan 0.000 0.459 414 K N 1.370 121.827 120.400 0.096 0.000 2.348 414 K HA 0.117 4.435 4.320 -0.003 0.000 0.194 414 K C 0.110 176.751 176.600 0.068 0.000 1.052 414 K CA 0.199 56.531 56.287 0.077 0.000 1.004 414 K CB 0.717 33.254 32.500 0.062 0.000 0.873 414 K HN 0.573 nan 8.250 nan 0.000 0.523 415 S N 0.027 115.763 115.700 0.060 0.000 2.556 415 S HA 0.607 5.075 4.470 -0.003 0.000 0.271 415 S C -1.316 173.288 174.600 0.007 0.000 1.135 415 S CA -1.032 57.195 58.200 0.044 0.000 0.858 415 S CB 1.810 65.033 63.200 0.038 0.000 1.114 415 S HN -0.015 nan 8.310 nan 0.000 0.468 416 L N 1.491 122.704 121.223 -0.016 0.000 2.356 416 L HA 0.597 4.935 4.340 -0.003 0.000 0.277 416 L C -0.479 176.349 176.870 -0.070 0.000 0.996 416 L CA -0.432 54.353 54.840 -0.092 0.000 0.822 416 L CB 1.697 43.639 42.059 -0.196 0.000 1.256 416 L HN 0.904 nan 8.230 nan 0.000 0.413 417 K N 3.894 124.257 120.400 -0.062 0.000 2.262 417 K HA 0.747 5.065 4.320 -0.003 0.000 0.282 417 K C -1.031 175.652 176.600 0.138 0.000 1.066 417 K CA -0.283 56.002 56.287 -0.004 0.000 0.901 417 K CB 0.790 33.209 32.500 -0.134 0.000 1.089 417 K HN 0.741 nan 8.250 nan 0.000 0.476 418 A N 3.035 125.980 122.820 0.208 0.000 2.342 418 A HA 0.737 5.056 4.320 -0.003 0.000 0.323 418 A C -1.063 176.579 177.584 0.096 0.000 1.125 418 A CA -0.771 51.305 52.037 0.065 0.000 0.785 418 A CB 1.569 20.481 19.000 -0.147 0.000 1.221 418 A HN 0.759 nan 8.150 nan 0.000 0.463 419 A N 1.347 123.880 122.820 -0.479 0.000 2.312 419 A HA 0.729 5.047 4.320 -0.003 0.000 0.326 419 A C -1.294 175.696 177.584 -0.990 0.000 1.172 419 A CA -0.308 51.206 52.037 -0.872 0.000 0.821 419 A CB 0.376 18.401 19.000 -1.624 0.000 1.166 419 A HN 0.760 nan 8.150 nan 0.000 0.493 420 Y N 1.192 121.021 120.300 -0.786 0.000 2.331 420 Y HA 0.393 4.941 4.550 -0.004 0.000 0.334 420 Y C 0.955 176.488 175.900 -0.611 0.000 0.960 420 Y CA -0.191 57.428 58.100 -0.801 0.000 1.130 420 Y CB 2.121 39.930 38.460 -1.084 0.000 1.164 420 Y HN 0.695 nan 8.280 nan 0.000 0.458 421 S N 3.461 118.973 115.700 -0.315 0.000 2.563 421 S HA 0.003 4.472 4.470 -0.003 0.000 0.294 421 S C 0.102 174.884 174.600 0.303 0.000 1.279 421 S CA 0.093 58.365 58.200 0.120 0.000 1.069 421 S CB 0.096 63.453 63.200 0.262 0.000 0.828 421 S HN 0.606 nan 8.310 nan 0.000 0.497 422 F N 4.637 124.728 119.950 0.236 0.000 2.243 422 F HA 0.529 5.054 4.527 -0.003 0.000 0.205 422 F C -0.748 175.080 175.800 0.047 0.000 1.141 422 F CA -0.645 57.502 58.000 0.245 0.000 1.193 422 F CB -0.149 39.153 39.000 0.503 0.000 1.576 422 F HN 0.618 nan 8.300 nan 0.000 0.484 423 Y N 1.633 122.109 120.300 0.294 0.000 2.364 423 Y HA 0.401 4.950 4.550 -0.002 0.000 0.340 423 Y C -0.674 175.302 175.900 0.128 0.000 0.975 423 Y CA -1.023 57.180 58.100 0.171 0.000 1.089 423 Y CB 1.088 39.677 38.460 0.216 0.000 1.192 423 Y HN 0.129 nan 8.280 nan 0.000 0.454 424 N N 2.754 121.469 118.700 0.026 0.000 2.448 424 N HA 0.434 5.172 4.740 -0.003 0.000 0.279 424 N C -1.609 173.538 175.510 -0.606 0.000 1.025 424 N CA -0.413 52.499 53.050 -0.229 0.000 0.898 424 N CB 2.611 41.075 38.487 -0.038 0.000 1.303 424 N HN 0.258 nan 8.380 nan 0.000 0.495 425 V N 2.614 121.916 119.914 -1.020 0.000 2.448 425 V HA 0.350 4.468 4.120 -0.003 0.000 0.295 425 V C -0.507 175.210 176.094 -0.627 0.000 1.025 425 V CA -0.733 60.859 62.300 -1.179 0.000 0.859 425 V CB 1.117 32.226 31.823 -1.190 0.000 0.988 425 V HN 0.773 nan 8.190 nan 0.000 0.431 426 H N 1.012 119.787 119.070 -0.492 0.000 2.538 426 H HA 0.734 5.288 4.556 -0.004 0.000 0.353 426 H C 0.286 175.573 175.328 -0.068 0.000 1.109 426 H CA -0.076 55.854 56.048 -0.196 0.000 1.192 426 H CB 2.059 31.751 29.762 -0.115 0.000 1.555 426 H HN 0.519 nan 8.280 nan 0.000 0.518 427 T N -0.674 113.879 114.554 -0.001 0.000 2.992 427 T HA 0.090 4.438 4.350 -0.003 0.000 0.255 427 T C 0.901 175.639 174.700 0.062 0.000 0.938 427 T CA -0.111 61.995 62.100 0.010 0.000 0.895 427 T CB 0.226 69.088 68.868 -0.009 0.000 1.221 427 T HN 0.500 nan 8.240 nan 0.000 0.512 428 Q N 0.674 120.516 119.800 0.069 0.000 2.215 428 Q HA 0.289 4.627 4.340 -0.003 0.000 0.257 428 Q C -0.143 175.885 176.000 0.048 0.000 0.792 428 Q CA 0.546 56.381 55.803 0.054 0.000 0.958 428 Q CB 1.380 30.140 28.738 0.037 0.000 1.158 428 Q HN 0.429 nan 8.270 nan 0.000 0.490 429 T N 3.775 118.360 114.554 0.051 0.000 2.795 429 T HA 0.448 4.797 4.350 -0.003 0.000 0.282 429 T C -2.599 172.098 174.700 -0.005 0.000 0.980 429 T CA -1.354 60.757 62.100 0.018 0.000 1.012 429 T CB 1.762 70.635 68.868 0.008 0.000 0.936 429 T HN -0.122 nan 8.240 nan 0.000 0.457 430 P HA 0.097 nan 4.420 nan 0.000 0.268 430 P C 0.892 178.055 177.300 -0.229 0.000 1.205 430 P CA -0.524 62.492 63.100 -0.140 0.000 0.771 430 P CB 0.516 32.159 31.700 -0.096 0.000 0.858 431 L N 4.320 125.272 121.223 -0.451 0.000 2.079 431 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 431 L C 1.864 178.571 176.870 -0.273 0.000 1.081 431 L CA 1.827 56.432 54.840 -0.392 0.000 0.752 431 L CB -1.389 40.410 42.059 -0.434 0.000 0.896 431 L HN 0.299 nan 8.230 nan 0.000 0.433 432 L N -0.406 120.705 121.223 -0.186 0.000 2.042 432 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 432 L C 1.969 178.739 176.870 -0.166 0.000 1.076 432 L CA 2.051 56.808 54.840 -0.139 0.000 0.749 432 L CB -0.906 41.118 42.059 -0.057 0.000 0.893 432 L HN 0.332 nan 8.230 nan 0.000 0.432 433 D N -0.807 119.510 120.400 -0.140 0.000 2.117 433 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 433 D C 2.362 178.577 176.300 -0.141 0.000 0.982 433 D CA 1.286 55.215 54.000 -0.117 0.000 0.828 433 D CB -0.230 40.522 40.800 -0.081 0.000 0.967 433 D HN 0.326 nan 8.370 nan 0.000 0.464 434 L N -0.014 121.114 121.223 -0.157 0.000 2.042 434 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 434 L C 2.228 178.968 176.870 -0.218 0.000 1.076 434 L CA 0.853 55.604 54.840 -0.149 0.000 0.749 434 L CB -0.262 41.717 42.059 -0.134 0.000 0.893 434 L HN 0.108 nan 8.230 nan 0.000 0.432 435 M N -1.377 118.007 119.600 -0.360 0.000 2.254 435 M HA -0.115 4.363 4.480 -0.003 0.000 0.265 435 M C 2.530 178.597 176.300 -0.389 0.000 1.066 435 M CA 1.188 56.186 55.300 -0.504 0.000 1.123 435 M CB -1.295 30.681 32.600 -1.040 0.000 1.388 435 M HN 0.149 nan 8.290 nan 0.000 0.425 436 S N 0.785 116.320 115.700 -0.274 0.000 2.370 436 S HA -0.169 4.300 4.470 -0.003 0.000 0.226 436 S C 1.483 175.954 174.600 -0.215 0.000 1.033 436 S CA 1.623 59.701 58.200 -0.204 0.000 1.011 436 S CB -0.111 63.008 63.200 -0.135 0.000 0.852 436 S HN 0.377 nan 8.310 nan 0.000 0.457 437 D N 1.179 121.464 120.400 -0.191 0.000 2.178 437 D HA 0.062 4.700 4.640 -0.003 0.000 0.202 437 D C 2.195 178.361 176.300 -0.223 0.000 0.974 437 D CA 1.118 55.013 54.000 -0.176 0.000 0.841 437 D CB -0.627 40.096 40.800 -0.127 0.000 0.953 437 D HN 0.472 nan 8.370 nan 0.000 0.478 438 A N 0.862 123.532 122.820 -0.250 0.000 1.883 438 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 438 A C 2.377 179.613 177.584 -0.581 0.000 1.186 438 A CA 1.034 52.900 52.037 -0.286 0.000 0.624 438 A CB -0.848 17.998 19.000 -0.256 0.000 0.822 438 A HN 0.215 nan 8.150 nan 0.000 0.444 439 L N -0.606 120.207 121.223 -0.683 0.000 2.012 439 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 439 L C 2.556 179.222 176.870 -0.342 0.000 1.073 439 L CA 1.344 55.809 54.840 -0.625 0.000 0.748 439 L CB -0.725 41.046 42.059 -0.480 0.000 0.891 439 L HN 0.257 nan 8.230 nan 0.000 0.431 440 V N 0.075 119.838 119.914 -0.250 0.000 2.343 440 V HA -0.286 3.833 4.120 -0.003 0.000 0.247 440 V C 2.407 178.426 176.094 -0.124 0.000 1.051 440 V CA 1.690 63.898 62.300 -0.154 0.000 1.036 440 V CB -0.378 31.369 31.823 -0.126 0.000 0.654 440 V HN 0.333 nan 8.190 nan 0.000 0.451 441 L N -0.050 121.076 121.223 -0.161 0.000 2.046 441 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 441 L C 2.715 179.612 176.870 0.045 0.000 1.077 441 L CA 1.531 56.316 54.840 -0.093 0.000 0.747 441 L CB -0.770 41.156 42.059 -0.221 0.000 0.896 441 L HN 0.354 nan 8.230 nan 0.000 0.432 442 A N 0.150 122.898 122.820 -0.120 0.000 1.877 442 A HA -0.266 4.052 4.320 -0.003 0.000 0.216 442 A C 2.300 180.009 177.584 0.207 0.000 1.186 442 A CA 2.057 54.070 52.037 -0.041 0.000 0.620 442 A CB -0.437 18.317 19.000 -0.410 0.000 0.822 442 A HN 0.241 nan 8.150 nan 0.000 0.443 443 K N -0.207 120.214 120.400 0.036 0.000 2.063 443 K HA -0.086 4.233 4.320 -0.003 0.000 0.208 443 K C 1.923 178.561 176.600 0.062 0.000 1.048 443 K CA 2.116 58.428 56.287 0.042 0.000 0.928 443 K CB -0.474 32.012 32.500 -0.024 0.000 0.713 443 K HN 0.503 nan 8.250 nan 0.000 0.442 444 M N 0.111 119.745 119.600 0.058 0.000 2.149 444 M HA -0.168 4.311 4.480 -0.003 0.000 0.261 444 M C 1.562 177.915 176.300 0.088 0.000 1.064 444 M CA 1.722 57.059 55.300 0.061 0.000 1.102 444 M CB -0.124 32.510 32.600 0.055 0.000 1.369 444 M HN 0.011 nan 8.290 nan 0.000 0.408 445 K N -0.225 120.272 120.400 0.161 0.000 2.444 445 K HA 0.153 4.472 4.320 -0.003 0.000 0.193 445 K C 0.909 177.474 176.600 -0.059 0.000 1.024 445 K CA 0.483 56.850 56.287 0.134 0.000 1.077 445 K CB 0.175 32.886 32.500 0.352 0.000 0.833 445 K HN 0.537 nan 8.250 nan 0.000 0.517 446 G N 1.078 109.865 108.800 -0.023 0.000 2.141 446 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.231 446 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.231 446 G C -0.087 174.719 174.900 -0.156 0.000 0.984 446 G CA -0.548 44.490 45.100 -0.103 0.000 0.660 446 G HN 0.167 nan 8.290 nan 0.000 0.525 447 F N 1.208 121.145 119.950 -0.020 0.000 2.518 447 F HA 0.342 4.869 4.527 -0.000 0.000 0.359 447 F C 1.523 177.270 175.800 -0.088 0.000 1.118 447 F CA 0.243 58.212 58.000 -0.052 0.000 1.287 447 F CB 0.655 39.620 39.000 -0.059 0.000 1.132 447 F HN -0.030 nan 8.300 nan 0.000 0.587 448 D N 0.780 121.221 120.400 0.068 0.000 2.240 448 D HA 0.042 4.681 4.640 -0.003 0.000 0.206 448 D C 0.023 176.270 176.300 -0.089 0.000 0.963 448 D CA 0.956 54.927 54.000 -0.048 0.000 0.863 448 D CB 0.729 41.460 40.800 -0.115 0.000 0.973 448 D HN 0.196 nan 8.370 nan 0.000 0.501 449 V N -0.071 119.790 119.914 -0.089 0.000 3.048 449 V HA 0.434 4.552 4.120 -0.003 0.000 0.303 449 V C -2.044 173.954 176.094 -0.161 0.000 1.214 449 V CA -0.975 61.228 62.300 -0.162 0.000 0.984 449 V CB 2.821 34.465 31.823 -0.298 0.000 1.054 449 V HN -0.082 nan 8.190 nan 0.000 0.430 450 F N 5.775 125.539 119.950 -0.310 0.000 2.449 450 F HA 0.639 5.162 4.527 -0.006 0.000 0.342 450 F C -0.024 175.693 175.800 -0.139 0.000 1.127 450 F CA -0.428 57.376 58.000 -0.327 0.000 0.975 450 F CB 1.412 40.209 39.000 -0.339 0.000 1.146 450 F HN 0.541 nan 8.300 nan 0.000 0.444 451 N N 4.474 122.884 118.700 -0.484 0.000 2.405 451 N HA 0.760 5.498 4.740 -0.003 0.000 0.299 451 N C -1.224 174.306 175.510 0.033 0.000 1.075 451 N CA -0.460 52.497 53.050 -0.156 0.000 0.884 451 N CB 2.016 40.135 38.487 -0.614 0.000 1.194 451 N HN 0.679 nan 8.380 nan 0.000 0.491 452 A N 1.605 124.638 122.820 0.355 0.000 2.549 452 A HA 0.619 4.938 4.320 -0.003 0.000 0.297 452 A C -0.713 176.962 177.584 0.153 0.000 1.061 452 A CA -0.617 51.564 52.037 0.240 0.000 0.690 452 A CB 1.043 20.152 19.000 0.182 0.000 1.287 452 A HN 0.532 nan 8.150 nan 0.000 0.402 453 L N 0.643 121.858 121.223 -0.013 0.000 2.454 453 L HA 0.327 4.666 4.340 -0.003 0.000 0.256 453 L C 0.772 177.517 176.870 -0.209 0.000 1.136 453 L CA -0.616 54.127 54.840 -0.162 0.000 0.804 453 L CB 0.847 42.752 42.059 -0.256 0.000 1.181 453 L HN 0.918 nan 8.230 nan 0.000 0.469 454 D N 0.333 120.627 120.400 -0.178 0.000 2.352 454 D HA 0.118 4.756 4.640 -0.003 0.000 0.236 454 D C 0.040 176.179 176.300 -0.268 0.000 1.148 454 D CA -0.273 53.553 54.000 -0.290 0.000 0.844 454 D CB -0.366 40.353 40.800 -0.134 0.000 0.933 454 D HN 0.152 nan 8.370 nan 0.000 0.507 455 L N -3.146 117.917 121.223 -0.267 0.000 2.488 455 L HA 0.497 4.835 4.340 -0.003 0.000 0.249 455 L C 1.350 178.029 176.870 -0.318 0.000 1.151 455 L CA -1.298 53.362 54.840 -0.301 0.000 0.806 455 L CB -0.447 41.398 42.059 -0.357 0.000 1.261 455 L HN -0.076 nan 8.230 nan 0.000 0.484 456 M N -1.652 117.678 119.600 -0.449 0.000 7.319 456 M HA -0.326 4.152 4.480 -0.003 0.000 0.312 456 M C 0.726 176.979 176.300 -0.079 0.000 0.480 456 M CA 2.152 57.127 55.300 -0.542 0.000 1.311 456 M CB -1.042 31.206 32.600 -0.586 0.000 0.421 456 M HN 0.848 nan 8.290 nan 0.000 0.892 457 E N 0.363 120.621 120.200 0.097 0.000 2.394 457 E HA 0.102 4.450 4.350 -0.003 0.000 0.191 457 E C 0.605 177.162 176.600 -0.073 0.000 1.044 457 E CA -0.196 56.266 56.400 0.103 0.000 0.939 457 E CB -0.065 29.805 29.700 0.283 0.000 1.089 457 E HN 0.354 nan 8.360 nan 0.000 0.456 458 N N 1.433 119.976 118.700 -0.262 0.000 2.309 458 N HA -0.119 4.619 4.740 -0.003 0.000 0.182 458 N C 1.229 176.072 175.510 -1.111 0.000 1.018 458 N CA 0.884 53.456 53.050 -0.798 0.000 0.876 458 N CB 0.064 38.144 38.487 -0.679 0.000 0.972 458 N HN 0.156 nan 8.380 nan 0.000 0.434 459 K N -0.099 119.908 120.400 -0.655 0.000 2.360 459 K HA -0.055 4.263 4.320 -0.003 0.000 0.201 459 K C 1.675 177.998 176.600 -0.461 0.000 1.046 459 K CA 1.341 57.272 56.287 -0.593 0.000 0.945 459 K CB -0.157 32.124 32.500 -0.365 0.000 0.750 459 K HN 0.413 nan 8.250 nan 0.000 0.464 460 T N -1.145 113.202 114.554 -0.344 0.000 3.035 460 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 460 T C 1.442 176.075 174.700 -0.112 0.000 1.109 460 T CA 0.601 62.600 62.100 -0.168 0.000 1.119 460 T CB -0.226 68.612 68.868 -0.049 0.000 0.900 460 T HN 0.326 nan 8.240 nan 0.000 0.503 461 F N -0.957 118.863 119.950 -0.217 0.000 2.789 461 F HA 0.547 5.083 4.527 0.015 0.000 0.320 461 F C 1.403 177.061 175.800 -0.237 0.000 1.079 461 F CA -1.010 56.873 58.000 -0.194 0.000 1.205 461 F CB -0.326 38.572 39.000 -0.171 0.000 1.046 461 F HN -0.014 nan 8.300 nan 0.000 0.586 462 L N 1.009 121.779 121.223 -0.755 0.000 1.970 462 L HA -0.160 4.178 4.340 -0.003 0.000 0.212 462 L C 2.532 179.309 176.870 -0.154 0.000 1.071 462 L CA 2.068 56.457 54.840 -0.751 0.000 0.751 462 L CB -0.649 40.546 42.059 -1.440 0.000 0.889 462 L HN 0.198 nan 8.230 nan 0.000 0.432 463 E N -0.103 119.971 120.200 -0.210 0.000 2.106 463 E HA -0.199 4.150 4.350 -0.003 0.000 0.192 463 E C 2.203 178.862 176.600 0.098 0.000 0.984 463 E CA 0.857 57.283 56.400 0.042 0.000 0.806 463 E CB 0.019 29.733 29.700 0.025 0.000 0.750 463 E HN 0.432 nan 8.360 nan 0.000 0.458 464 K N 0.528 120.963 120.400 0.058 0.000 2.103 464 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 464 K C 1.818 178.492 176.600 0.124 0.000 1.048 464 K CA 0.851 57.184 56.287 0.076 0.000 0.930 464 K CB -0.034 32.499 32.500 0.055 0.000 0.716 464 K HN 0.139 nan 8.250 nan 0.000 0.444 465 L N 0.674 122.032 121.223 0.225 0.000 2.653 465 L HA 0.095 4.433 4.340 -0.003 0.000 0.232 465 L C -0.169 176.860 176.870 0.264 0.000 1.169 465 L CA 0.086 55.075 54.840 0.250 0.000 0.951 465 L CB -0.118 42.148 42.059 0.345 0.000 1.181 465 L HN 0.157 nan 8.230 nan 0.000 0.460 466 K N -1.020 119.542 120.400 0.269 0.000 3.230 466 K HA -0.194 4.124 4.320 -0.003 0.000 0.285 466 K C -0.167 176.633 176.600 0.334 0.000 1.196 466 K CA 0.335 56.778 56.287 0.260 0.000 0.838 466 K CB -1.981 30.623 32.500 0.175 0.000 1.262 466 K HN 0.100 nan 8.250 nan 0.000 0.492 467 F N 0.987 121.101 119.950 0.273 0.000 2.506 467 F HA 0.263 4.791 4.527 0.003 0.000 0.351 467 F C 1.667 177.751 175.800 0.473 0.000 1.136 467 F CA 0.564 58.783 58.000 0.366 0.000 1.298 467 F CB 0.824 40.054 39.000 0.384 0.000 1.145 467 F HN 0.096 nan 8.300 nan 0.000 0.593 468 G N 3.301 112.401 108.800 0.500 0.000 2.416 468 G HA2 0.518 4.476 3.960 -0.003 0.000 0.329 468 G HA3 0.518 4.476 3.960 -0.003 0.000 0.329 468 G C -1.080 173.784 174.900 -0.060 0.000 1.173 468 G CA -0.808 44.429 45.100 0.228 0.000 0.929 468 G HN 0.705 nan 8.290 nan 0.000 0.475 469 I N 1.369 121.524 120.570 -0.692 0.000 2.692 469 I HA 0.401 4.569 4.170 -0.003 0.000 0.284 469 I C 1.137 177.007 176.117 -0.412 0.000 1.159 469 I CA 0.067 60.658 61.300 -1.182 0.000 1.423 469 I CB 0.744 37.926 38.000 -1.362 0.000 1.380 469 I HN 0.499 nan 8.210 nan 0.000 0.580 470 G N 5.156 113.790 108.800 -0.278 0.000 2.511 470 G HA2 0.254 4.212 3.960 -0.003 0.000 0.316 470 G HA3 0.254 4.212 3.960 -0.003 0.000 0.316 470 G C -1.005 173.927 174.900 0.052 0.000 1.210 470 G CA -0.609 44.570 45.100 0.131 0.000 0.969 470 G HN 0.608 nan 8.290 nan 0.000 0.492 471 D N -0.219 120.254 120.400 0.122 0.000 2.302 471 D HA 0.488 5.126 4.640 -0.003 0.000 0.248 471 D C 0.911 177.283 176.300 0.120 0.000 1.094 471 D CA 1.336 55.386 54.000 0.083 0.000 0.897 471 D CB 1.278 42.124 40.800 0.077 0.000 1.200 471 D HN 0.911 nan 8.370 nan 0.000 0.429 472 G N 1.941 110.795 108.800 0.090 0.000 2.755 472 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.686 472 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.686 472 G C -0.550 174.427 174.900 0.129 0.000 1.427 472 G CA -0.829 44.337 45.100 0.109 0.000 0.873 472 G HN 0.530 nan 8.290 nan 0.000 0.580 473 N N -1.001 117.771 118.700 0.120 0.000 2.443 473 N HA 0.617 5.356 4.740 -0.003 0.000 0.293 473 N C -0.744 174.850 175.510 0.139 0.000 1.159 473 N CA -0.607 52.509 53.050 0.110 0.000 0.904 473 N CB 2.144 40.674 38.487 0.071 0.000 1.214 473 N HN 0.591 nan 8.380 nan 0.000 0.513 474 L N 1.916 123.203 121.223 0.108 0.000 2.294 474 L HA 0.261 4.600 4.340 -0.003 0.000 0.283 474 L C -0.661 176.237 176.870 0.046 0.000 1.015 474 L CA -0.440 54.455 54.840 0.091 0.000 0.831 474 L CB 0.831 42.925 42.059 0.058 0.000 1.217 474 L HN 0.288 nan 8.230 nan 0.000 0.420 475 Q N 4.379 124.166 119.800 -0.022 0.000 2.243 475 Q HA 0.273 4.611 4.340 -0.003 0.000 0.252 475 Q C -1.337 174.423 176.000 -0.400 0.000 0.909 475 Q CA -0.176 55.503 55.803 -0.207 0.000 0.922 475 Q CB 1.515 30.066 28.738 -0.312 0.000 1.215 475 Q HN 0.543 nan 8.270 nan 0.000 0.427 476 Y N 1.454 121.426 120.300 -0.547 0.000 2.330 476 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 476 Y C -0.655 174.802 175.900 -0.739 0.000 1.036 476 Y CA -0.468 57.346 58.100 -0.476 0.000 1.125 476 Y CB 1.098 39.392 38.460 -0.277 0.000 1.194 476 Y HN 0.463 nan 8.280 nan 0.000 0.469 477 Y N 2.846 122.928 120.300 -0.363 0.000 2.499 477 Y HA 0.622 5.173 4.550 0.002 0.000 0.347 477 Y C -0.790 174.815 175.900 -0.492 0.000 0.987 477 Y CA -1.190 56.558 58.100 -0.587 0.000 1.044 477 Y CB 1.575 39.260 38.460 -1.293 0.000 1.245 477 Y HN 0.315 nan 8.280 nan 0.000 0.461 478 L N 2.559 123.763 121.223 -0.032 0.000 2.346 478 L HA 0.430 4.768 4.340 -0.003 0.000 0.276 478 L C -1.298 175.766 176.870 0.324 0.000 1.006 478 L CA -1.068 53.861 54.840 0.148 0.000 0.817 478 L CB 1.850 44.037 42.059 0.213 0.000 1.272 478 L HN 0.601 nan 8.230 nan 0.000 0.421 479 Y N 3.310 123.825 120.300 0.357 0.000 2.320 479 Y HA 0.193 4.741 4.550 -0.003 0.000 0.334 479 Y C 0.865 176.970 175.900 0.341 0.000 1.055 479 Y CA -0.168 58.170 58.100 0.397 0.000 1.143 479 Y CB 0.838 39.555 38.460 0.429 0.000 1.193 479 Y HN 0.770 nan 8.280 nan 0.000 0.477 480 N N 4.119 122.782 118.700 -0.062 0.000 2.740 480 N HA -0.249 4.490 4.740 -0.003 0.000 0.248 480 N C -1.841 173.857 175.510 0.313 0.000 1.062 480 N CA 1.159 54.240 53.050 0.052 0.000 0.704 480 N CB -1.021 37.552 38.487 0.143 0.000 0.968 480 N HN 0.745 nan 8.380 nan 0.000 0.547 481 W N -0.251 121.076 121.300 0.046 0.000 3.132 481 W HA 0.540 5.197 4.660 -0.005 0.000 0.337 481 W C -0.779 175.754 176.519 0.024 0.000 1.082 481 W CA -0.116 57.263 57.345 0.057 0.000 1.242 481 W CB 0.653 30.171 29.460 0.096 0.000 1.354 481 W HN 0.175 nan 8.180 nan 0.000 0.461 482 K N 3.612 123.806 120.400 -0.344 0.000 2.213 482 K HA 0.812 5.131 4.320 -0.003 0.000 0.270 482 K C -0.577 175.827 176.600 -0.327 0.000 1.002 482 K CA 0.098 56.236 56.287 -0.249 0.000 0.868 482 K CB 0.687 33.035 32.500 -0.253 0.000 1.093 482 K HN 0.748 nan 8.250 nan 0.000 0.454 483 C N -0.376 118.834 119.300 -0.150 0.000 3.311 483 C HA 0.815 5.273 4.460 -0.003 0.000 0.325 483 C C -3.021 171.861 174.990 -0.179 0.000 1.352 483 C CA -2.117 56.754 59.018 -0.245 0.000 1.308 483 C CB 1.140 28.973 27.740 0.155 0.000 1.619 483 C HN 0.663 nan 8.230 nan 0.000 0.469 484 P HA 0.225 nan 4.420 nan 0.000 0.269 484 P C 0.211 177.547 177.300 0.059 0.000 1.209 484 P CA 0.511 63.520 63.100 -0.152 0.000 0.776 484 P CB 0.587 32.142 31.700 -0.241 0.000 0.876 485 S N 2.994 118.715 115.700 0.035 0.000 2.584 485 S HA 0.497 4.966 4.470 -0.003 0.000 0.270 485 S C 0.170 174.830 174.600 0.100 0.000 1.346 485 S CA -0.480 57.755 58.200 0.057 0.000 1.018 485 S CB -0.005 63.199 63.200 0.006 0.000 0.899 485 S HN 0.498 nan 8.310 nan 0.000 0.542 486 M N 0.590 120.234 119.600 0.073 0.000 2.644 486 M HA 0.760 5.238 4.480 -0.003 0.000 0.304 486 M C 0.078 176.388 176.300 0.016 0.000 1.215 486 M CA -0.988 54.364 55.300 0.087 0.000 0.871 486 M CB 1.484 34.144 32.600 0.101 0.000 1.740 486 M HN 0.711 nan 8.290 nan 0.000 0.464 487 G N 0.361 109.177 108.800 0.027 0.000 2.594 487 G HA2 0.440 4.398 3.960 -0.003 0.000 0.243 487 G HA3 0.440 4.398 3.960 -0.003 0.000 0.243 487 G C 0.770 175.632 174.900 -0.062 0.000 1.229 487 G CA -0.166 44.927 45.100 -0.012 0.000 0.843 487 G HN 1.045 nan 8.290 nan 0.000 0.578 488 A N 0.540 123.305 122.820 -0.091 0.000 1.986 488 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 488 A C 2.180 179.660 177.584 -0.173 0.000 1.171 488 A CA 2.041 53.984 52.037 -0.156 0.000 0.640 488 A CB -0.317 18.604 19.000 -0.132 0.000 0.811 488 A HN 0.784 nan 8.150 nan 0.000 0.451 489 E N -0.198 119.939 120.200 -0.106 0.000 2.333 489 E HA -0.184 4.164 4.350 -0.003 0.000 0.198 489 E C 0.862 177.457 176.600 -0.008 0.000 1.007 489 E CA 1.136 57.493 56.400 -0.071 0.000 0.845 489 E CB -0.214 29.469 29.700 -0.029 0.000 0.766 489 E HN 0.441 nan 8.360 nan 0.000 0.507 490 K N 0.828 121.213 120.400 -0.025 0.000 2.353 490 K HA 0.205 4.523 4.320 -0.003 0.000 0.195 490 K C 0.218 176.770 176.600 -0.081 0.000 1.031 490 K CA -0.061 56.240 56.287 0.023 0.000 1.079 490 K CB 0.967 33.518 32.500 0.085 0.000 0.857 490 K HN -0.001 nan 8.250 nan 0.000 0.535 491 V N 1.183 120.949 119.914 -0.247 0.000 2.455 491 V HA 0.272 4.390 4.120 -0.003 0.000 0.273 491 V C 1.057 176.841 176.094 -0.516 0.000 1.045 491 V CA -0.164 61.898 62.300 -0.397 0.000 0.976 491 V CB 1.123 32.577 31.823 -0.615 0.000 0.993 491 V HN 0.321 nan 8.190 nan 0.000 0.475 492 G N 4.805 113.370 108.800 -0.392 0.000 4.432 492 G HA2 0.468 4.426 3.960 -0.003 0.000 0.294 492 G HA3 0.468 4.426 3.960 -0.003 0.000 0.294 492 G C -0.785 174.087 174.900 -0.047 0.000 1.141 492 G CA -0.038 44.806 45.100 -0.427 0.000 0.895 492 G HN 0.516 nan 8.290 nan 0.000 0.548 493 L N 0.773 121.943 121.223 -0.088 0.000 2.409 493 L HA 0.775 5.114 4.340 -0.003 0.000 0.272 493 L C -1.270 175.657 176.870 0.095 0.000 0.980 493 L CA -0.869 54.037 54.840 0.109 0.000 0.826 493 L CB 2.390 44.537 42.059 0.146 0.000 1.268 493 L HN -0.114 nan 8.230 nan 0.000 0.407 494 V N 6.182 126.116 119.914 0.033 0.000 2.444 494 V HA 0.527 4.646 4.120 -0.003 0.000 0.294 494 V C -0.103 176.099 176.094 0.181 0.000 1.022 494 V CA -0.499 61.825 62.300 0.041 0.000 0.850 494 V CB 1.585 33.270 31.823 -0.230 0.000 0.992 494 V HN 0.657 nan 8.190 nan 0.000 0.426 495 L N 3.349 124.669 121.223 0.161 0.000 2.332 495 L HA 0.614 4.953 4.340 -0.003 0.000 0.269 495 L C 0.003 176.892 176.870 0.032 0.000 1.016 495 L CA -0.896 53.967 54.840 0.038 0.000 0.809 495 L CB 1.772 43.804 42.059 -0.045 0.000 1.280 495 L HN 0.526 nan 8.230 nan 0.000 0.447 496 Q N 0.000 119.714 119.800 -0.143 0.000 2.315 496 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 496 Q CA 0.000 55.686 55.803 -0.195 0.000 1.022 496 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481