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 3iu1_1_B 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 0.000 176.285 176.300 -0.025 0.000 0.893 115 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 115 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 116 S N -0.447 115.200 115.700 -0.089 0.000 2.586 116 S HA 0.672 5.142 4.470 0.001 0.000 0.274 116 S C -1.130 173.378 174.600 -0.152 0.000 1.281 116 S CA -0.506 57.681 58.200 -0.021 0.000 1.035 116 S CB 0.371 63.569 63.200 -0.004 0.000 0.962 116 S HN 0.563 nan 8.310 nan 0.000 0.512 117 Y N 3.144 123.502 120.300 0.097 0.000 2.646 117 Y HA 0.286 4.837 4.550 0.001 0.000 0.334 117 Y C 1.122 177.097 175.900 0.124 0.000 1.004 117 Y CA -0.576 57.614 58.100 0.150 0.000 1.301 117 Y CB 1.152 39.746 38.460 0.223 0.000 1.093 117 Y HN 0.817 nan 8.280 nan 0.000 0.530 118 Q N 1.882 121.801 119.800 0.200 0.000 2.112 118 Q HA -0.240 4.100 4.340 0.001 0.000 0.206 118 Q C 1.341 177.436 176.000 0.158 0.000 0.987 118 Q CA 2.328 58.217 55.803 0.143 0.000 0.858 118 Q CB -0.001 28.799 28.738 0.105 0.000 0.905 118 Q HN 0.771 nan 8.270 nan 0.000 0.420 119 F N -1.117 118.850 119.950 0.029 0.000 2.164 119 F HA 0.008 4.536 4.527 0.001 0.000 0.287 119 F C 1.312 177.032 175.800 -0.134 0.000 1.086 119 F CA 0.960 58.882 58.000 -0.131 0.000 1.249 119 F CB -0.655 38.164 39.000 -0.301 0.000 1.059 119 F HN 0.100 nan 8.300 nan 0.000 0.490 120 W N 1.289 122.515 121.300 -0.122 0.000 2.392 120 W HA -0.144 4.516 4.660 0.000 0.000 0.279 120 W C 1.916 178.290 176.519 -0.243 0.000 1.225 120 W CA 0.932 58.091 57.345 -0.310 0.000 1.233 120 W CB -0.365 28.986 29.460 -0.182 0.000 1.122 120 W HN 0.005 nan 8.180 nan 0.000 0.561 121 D N -0.886 119.572 120.400 0.096 0.000 2.263 121 D HA -0.140 4.500 4.640 0.001 0.000 0.208 121 D C 2.173 178.450 176.300 -0.039 0.000 0.971 121 D CA 1.879 55.911 54.000 0.055 0.000 0.867 121 D CB -0.721 40.140 40.800 0.101 0.000 0.929 121 D HN 0.222 nan 8.370 nan 0.000 0.492 122 T N -2.389 112.078 114.554 -0.145 0.000 3.100 122 T HA 0.014 4.364 4.350 0.001 0.000 0.253 122 T C 0.869 175.459 174.700 -0.185 0.000 1.118 122 T CA -0.049 61.956 62.100 -0.158 0.000 1.058 122 T CB 0.331 69.093 68.868 -0.176 0.000 0.953 122 T HN -0.159 nan 8.240 nan 0.000 0.515 123 Q N 2.022 121.693 119.800 -0.216 0.000 2.215 123 Q HA 0.362 4.702 4.340 0.001 0.000 0.256 123 Q C -2.607 173.322 176.000 -0.119 0.000 0.972 123 Q CA -2.643 53.055 55.803 -0.175 0.000 0.889 123 Q CB 1.448 30.079 28.738 -0.178 0.000 1.281 123 Q HN 0.143 nan 8.270 nan 0.000 0.456 124 P HA 0.067 nan 4.420 nan 0.000 0.230 124 P C -0.591 176.566 177.300 -0.239 0.000 1.791 124 P CA 0.100 63.071 63.100 -0.215 0.000 1.020 124 P CB -0.221 31.346 31.700 -0.221 0.000 1.977 125 V N -0.685 119.162 119.914 -0.113 0.000 3.078 125 V HA 0.755 4.875 4.120 0.001 0.000 0.311 125 V C -2.950 173.116 176.094 -0.046 0.000 1.138 125 V CA -3.152 59.115 62.300 -0.055 0.000 1.007 125 V CB 1.741 33.569 31.823 0.008 0.000 1.045 125 V HN -0.089 nan 8.190 nan 0.000 0.432 126 P HA 0.430 nan 4.420 nan 0.000 0.274 126 P C -1.008 176.267 177.300 -0.043 0.000 1.237 126 P CA -0.328 62.745 63.100 -0.044 0.000 0.793 126 P CB 0.372 32.047 31.700 -0.042 0.000 0.977 127 K N 0.714 121.094 120.400 -0.033 0.000 2.202 127 K HA 0.281 4.601 4.320 0.001 0.000 0.264 127 K C -0.028 176.561 176.600 -0.019 0.000 1.010 127 K CA -0.244 56.031 56.287 -0.021 0.000 0.940 127 K CB -0.100 32.399 32.500 -0.001 0.000 0.983 127 K HN 0.357 nan 8.250 nan 0.000 0.475 128 L N 1.761 122.979 121.223 -0.007 0.000 2.499 128 L HA 0.053 4.394 4.340 0.001 0.000 0.273 128 L C 1.281 178.163 176.870 0.020 0.000 1.195 128 L CA 0.803 55.651 54.840 0.013 0.000 0.882 128 L CB 0.068 42.162 42.059 0.058 0.000 1.133 128 L HN 0.986 nan 8.230 nan 0.000 0.483 129 G N 2.139 110.946 108.800 0.011 0.000 2.143 129 G HA2 -0.290 3.670 3.960 0.001 0.000 0.248 129 G HA3 -0.290 3.670 3.960 0.001 0.000 0.248 129 G C 0.200 175.097 174.900 -0.005 0.000 0.991 129 G CA 0.194 45.297 45.100 0.006 0.000 0.689 129 G HN 0.705 nan 8.290 nan 0.000 0.522 130 E N 0.407 120.599 120.200 -0.014 0.000 2.223 130 E HA 0.419 4.769 4.350 0.001 0.000 0.282 130 E C 0.511 177.089 176.600 -0.038 0.000 1.046 130 E CA -0.653 55.731 56.400 -0.027 0.000 0.857 130 E CB 0.804 30.484 29.700 -0.034 0.000 1.055 130 E HN 0.112 nan 8.360 nan 0.000 0.409 131 V N 5.641 125.532 119.914 -0.040 0.000 2.439 131 V HA 0.063 4.184 4.120 0.001 0.000 0.271 131 V C 0.007 176.057 176.094 -0.073 0.000 1.040 131 V CA -0.240 62.030 62.300 -0.050 0.000 1.002 131 V CB 0.817 32.615 31.823 -0.042 0.000 1.000 131 V HN 0.418 nan 8.190 nan 0.000 0.477 132 V N 5.696 125.553 119.914 -0.095 0.000 2.417 132 V HA 0.424 4.545 4.120 0.001 0.000 0.291 132 V C 0.440 176.422 176.094 -0.186 0.000 1.024 132 V CA -0.512 61.702 62.300 -0.143 0.000 0.861 132 V CB 1.734 33.463 31.823 -0.158 0.000 0.985 132 V HN 1.035 nan 8.190 nan 0.000 0.436 133 N N 1.697 120.279 118.700 -0.196 0.000 2.194 133 N HA 0.050 4.790 4.740 0.001 0.000 0.231 133 N C 0.279 175.635 175.510 -0.257 0.000 1.247 133 N CA 0.024 52.945 53.050 -0.215 0.000 0.884 133 N CB 0.602 39.020 38.487 -0.116 0.000 1.146 133 N HN 0.638 nan 8.380 nan 0.000 0.516 134 T N -2.057 112.307 114.554 -0.316 0.000 2.936 134 T HA 0.545 4.895 4.350 0.001 0.000 0.282 134 T C -0.926 173.447 174.700 -0.544 0.000 1.003 134 T CA -0.399 61.539 62.100 -0.269 0.000 1.005 134 T CB 1.195 69.948 68.868 -0.191 0.000 1.097 134 T HN 0.209 nan 8.240 nan 0.000 0.532 135 H N -1.022 117.910 119.070 -0.231 0.000 3.108 135 H HA 0.698 5.254 4.556 0.001 0.000 0.329 135 H C 0.385 175.373 175.328 -0.566 0.000 0.978 135 H CA -0.051 55.822 56.048 -0.291 0.000 1.413 135 H CB 1.357 31.093 29.762 -0.043 0.000 1.670 135 H HN 1.253 nan 8.280 nan 0.000 0.512 136 G N 2.236 110.343 108.800 -1.154 0.000 2.341 136 G HA2 0.176 4.136 3.960 0.001 0.000 0.293 136 G HA3 0.176 4.136 3.960 0.001 0.000 0.293 136 G C -3.184 171.029 174.900 -1.145 0.000 1.298 136 G CA -1.213 42.995 45.100 -1.488 0.000 0.868 136 G HN 0.306 nan 8.290 nan 0.000 0.540 137 P HA 0.309 nan 4.420 nan 0.000 0.268 137 P C 0.901 178.104 177.300 -0.160 0.000 1.208 137 P CA -0.252 62.760 63.100 -0.147 0.000 0.777 137 P CB 1.160 32.866 31.700 0.010 0.000 0.875 138 V N 0.796 120.659 119.914 -0.085 0.000 2.725 138 V HA -0.022 4.099 4.120 0.001 0.000 0.247 138 V C 1.076 177.128 176.094 -0.070 0.000 1.058 138 V CA 1.438 63.682 62.300 -0.094 0.000 1.080 138 V CB -0.841 30.928 31.823 -0.091 0.000 0.713 138 V HN 0.667 nan 8.190 nan 0.000 0.465 139 E N 0.138 120.310 120.200 -0.046 0.000 2.416 139 E HA 0.496 4.846 4.350 0.001 0.000 0.273 139 E C -3.086 173.478 176.600 -0.060 0.000 0.935 139 E CA -2.384 53.991 56.400 -0.042 0.000 0.784 139 E CB 1.651 31.340 29.700 -0.019 0.000 1.301 139 E HN -0.005 nan 8.360 nan 0.000 0.454 140 P HA 0.122 nan 4.420 nan 0.000 0.271 140 P C -0.922 176.249 177.300 -0.214 0.000 1.218 140 P CA -0.196 62.831 63.100 -0.122 0.000 0.780 140 P CB 0.312 31.955 31.700 -0.095 0.000 0.901 141 D N 2.124 122.295 120.400 -0.382 0.000 2.472 141 D HA -0.001 4.639 4.640 0.001 0.000 0.237 141 D C 0.385 176.384 176.300 -0.503 0.000 1.141 141 D CA 0.430 53.933 54.000 -0.827 0.000 0.875 141 D CB 0.331 40.452 40.800 -1.133 0.000 1.192 141 D HN 0.121 nan 8.370 nan 0.000 0.450 142 K N 2.141 122.290 120.400 -0.418 0.000 2.412 142 K HA 0.050 4.370 4.320 0.001 0.000 0.281 142 K C 0.474 177.065 176.600 -0.015 0.000 1.027 142 K CA -0.081 56.156 56.287 -0.082 0.000 0.989 142 K CB 0.618 33.157 32.500 0.064 0.000 0.935 142 K HN 0.483 nan 8.250 nan 0.000 0.475 143 D N -0.036 120.367 120.400 0.005 0.000 2.500 143 D HA -0.011 4.629 4.640 0.001 0.000 0.217 143 D C -0.074 176.257 176.300 0.052 0.000 1.159 143 D CA -0.205 53.815 54.000 0.033 0.000 0.828 143 D CB -0.031 40.764 40.800 -0.008 0.000 1.039 143 D HN 0.469 nan 8.370 nan 0.000 0.512 144 N N 0.311 119.045 118.700 0.058 0.000 2.703 144 N HA 0.240 4.981 4.740 0.001 0.000 0.283 144 N C -1.270 174.279 175.510 0.066 0.000 1.851 144 N CA -0.442 52.639 53.050 0.052 0.000 0.826 144 N CB 0.174 38.682 38.487 0.035 0.000 1.239 144 N HN -0.121 nan 8.380 nan 0.000 0.495 145 I N 1.242 121.866 120.570 0.090 0.000 2.683 145 I HA -0.001 4.170 4.170 0.001 0.000 0.286 145 I C 1.285 177.437 176.117 0.059 0.000 1.175 145 I CA 0.165 61.531 61.300 0.110 0.000 1.429 145 I CB 0.279 38.370 38.000 0.151 0.000 1.371 145 I HN 0.279 nan 8.210 nan 0.000 0.569 146 R N 5.547 126.074 120.500 0.044 0.000 2.486 146 R HA -0.132 4.209 4.340 0.001 0.000 0.304 146 R C 0.734 177.002 176.300 -0.053 0.000 0.913 146 R CA 0.627 56.709 56.100 -0.030 0.000 1.124 146 R CB 0.270 30.508 30.300 -0.104 0.000 0.891 146 R HN 0.688 nan 8.270 nan 0.000 0.410 147 Q N 2.080 121.851 119.800 -0.049 0.000 2.331 147 Q HA -0.054 4.286 4.340 0.001 0.000 0.203 147 Q C -0.349 175.607 176.000 -0.072 0.000 0.944 147 Q CA 0.800 56.575 55.803 -0.046 0.000 0.892 147 Q CB 0.422 29.146 28.738 -0.024 0.000 0.983 147 Q HN 0.576 nan 8.270 nan 0.000 0.482 148 E N 1.481 121.621 120.200 -0.100 0.000 2.259 148 E HA 0.176 4.527 4.350 0.001 0.000 0.281 148 E C -2.418 174.076 176.600 -0.176 0.000 1.027 148 E CA -2.206 54.135 56.400 -0.099 0.000 0.838 148 E CB 0.687 30.339 29.700 -0.079 0.000 1.066 148 E HN -0.043 nan 8.360 nan 0.000 0.401 149 P HA -0.052 nan 4.420 nan 0.000 0.269 149 P C -0.783 176.511 177.300 -0.010 0.000 1.215 149 P CA 0.117 63.138 63.100 -0.132 0.000 0.780 149 P CB 0.277 31.938 31.700 -0.065 0.000 0.898 150 Y N -0.285 120.099 120.300 0.141 0.000 2.457 150 Y HA 0.060 4.610 4.550 0.001 0.000 0.341 150 Y C 1.449 177.587 175.900 0.397 0.000 1.240 150 Y CA 0.579 58.821 58.100 0.237 0.000 1.437 150 Y CB -0.010 38.566 38.460 0.192 0.000 1.328 150 Y HN 0.202 nan 8.280 nan 0.000 0.588 151 T N 4.730 119.528 114.554 0.407 0.000 2.761 151 T HA 0.309 4.659 4.350 0.001 0.000 0.296 151 T C 0.007 174.803 174.700 0.160 0.000 0.934 151 T CA -0.526 61.720 62.100 0.243 0.000 1.091 151 T CB -0.066 68.897 68.868 0.159 0.000 0.896 151 T HN 0.326 nan 8.240 nan 0.000 0.515 152 L N 4.714 125.945 121.223 0.012 0.000 2.439 152 L HA 0.381 4.722 4.340 0.001 0.000 0.261 152 L C -1.718 175.150 176.870 -0.004 0.000 1.153 152 L CA -2.257 52.515 54.840 -0.113 0.000 0.808 152 L CB 0.139 41.976 42.059 -0.369 0.000 1.126 152 L HN 0.387 nan 8.230 nan 0.000 0.460 153 P HA -0.039 nan 4.420 nan 0.000 0.266 153 P C -0.957 176.451 177.300 0.181 0.000 1.193 153 P CA -0.329 62.839 63.100 0.113 0.000 0.770 153 P CB 0.317 32.092 31.700 0.126 0.000 0.836 154 Q N 1.847 121.699 119.800 0.087 0.000 2.304 154 Q HA 0.221 4.562 4.340 0.001 0.000 0.315 154 Q C 1.189 177.113 176.000 -0.127 0.000 1.075 154 Q CA 1.888 57.690 55.803 -0.003 0.000 0.988 154 Q CB -0.769 27.959 28.738 -0.016 0.000 1.146 154 Q HN 0.777 nan 8.270 nan 0.000 0.383 155 G N 2.565 111.215 108.800 -0.250 0.000 2.175 155 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 155 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 155 G C -0.357 174.026 174.900 -0.861 0.000 0.982 155 G CA -0.044 44.730 45.100 -0.544 0.000 0.641 155 G HN 0.485 nan 8.290 nan 0.000 0.527 156 F N -0.132 119.745 119.950 -0.122 0.000 2.577 156 F HA 0.822 5.350 4.527 0.000 0.000 0.318 156 F C 0.371 176.028 175.800 -0.237 0.000 1.065 156 F CA -0.357 57.539 58.000 -0.173 0.000 0.929 156 F CB 2.596 41.473 39.000 -0.205 0.000 1.237 156 F HN 0.082 nan 8.300 nan 0.000 0.468 157 T N 0.659 115.170 114.554 -0.071 0.000 2.894 157 T HA 0.394 4.745 4.350 0.001 0.000 0.309 157 T C -1.689 172.915 174.700 -0.160 0.000 1.208 157 T CA -0.691 61.310 62.100 -0.165 0.000 1.016 157 T CB 0.681 69.529 68.868 -0.033 0.000 1.192 157 T HN 0.469 nan 8.240 nan 0.000 0.491 158 W N 2.064 123.418 121.300 0.089 0.000 2.170 158 W HA 0.516 5.177 4.660 0.001 0.000 0.336 158 W C 0.218 176.787 176.519 0.083 0.000 1.283 158 W CA 0.037 57.431 57.345 0.083 0.000 1.224 158 W CB 0.476 29.977 29.460 0.068 0.000 1.132 158 W HN 0.564 nan 8.180 nan 0.000 0.571 159 D N 1.124 121.748 120.400 0.374 0.000 2.764 159 D HA 0.380 5.020 4.640 0.001 0.000 0.227 159 D C -1.003 175.451 176.300 0.255 0.000 1.347 159 D CA -0.542 53.610 54.000 0.254 0.000 0.953 159 D CB 1.024 41.936 40.800 0.186 0.000 1.476 159 D HN 0.414 nan 8.370 nan 0.000 0.585 160 A N 3.958 126.903 122.820 0.209 0.000 2.450 160 A HA 0.484 4.805 4.320 0.001 0.000 0.255 160 A C -0.078 177.638 177.584 0.220 0.000 1.096 160 A CA -0.134 52.029 52.037 0.209 0.000 0.778 160 A CB 0.160 19.249 19.000 0.149 0.000 1.031 160 A HN 0.629 nan 8.150 nan 0.000 0.494 161 L N 2.876 124.272 121.223 0.289 0.000 2.255 161 L HA 0.217 4.557 4.340 0.001 0.000 0.289 161 L C -0.144 176.853 176.870 0.212 0.000 1.046 161 L CA -0.692 54.285 54.840 0.228 0.000 0.816 161 L CB 1.083 43.275 42.059 0.221 0.000 1.197 161 L HN 0.690 nan 8.230 nan 0.000 0.427 162 D N 4.210 124.694 120.400 0.140 0.000 2.359 162 D HA 0.108 4.749 4.640 0.001 0.000 0.250 162 D C 0.905 177.225 176.300 0.034 0.000 1.264 162 D CA -0.012 54.058 54.000 0.116 0.000 0.911 162 D CB 0.966 41.824 40.800 0.097 0.000 1.056 162 D HN 0.426 nan 8.370 nan 0.000 0.499 163 L N 2.809 124.020 121.223 -0.021 0.000 2.478 163 L HA 0.109 4.449 4.340 0.001 0.000 0.223 163 L C 2.287 179.084 176.870 -0.122 0.000 1.140 163 L CA 0.495 55.257 54.840 -0.131 0.000 0.842 163 L CB 0.027 41.923 42.059 -0.271 0.000 0.953 163 L HN 0.450 nan 8.230 nan 0.000 0.452 164 G N -1.075 107.675 108.800 -0.083 0.000 2.534 164 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 164 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 164 G C 0.497 175.384 174.900 -0.022 0.000 1.128 164 G CA -0.035 45.036 45.100 -0.048 0.000 0.784 164 G HN 0.231 nan 8.290 nan 0.000 0.542 165 D N 0.152 120.545 120.400 -0.013 0.000 2.339 165 D HA 0.164 4.805 4.640 0.001 0.000 0.241 165 D C 1.627 177.914 176.300 -0.023 0.000 1.183 165 D CA -0.566 53.430 54.000 -0.006 0.000 0.859 165 D CB 1.162 41.969 40.800 0.011 0.000 1.067 165 D HN -0.029 nan 8.370 nan 0.000 0.484 166 R N 3.345 123.831 120.500 -0.024 0.000 2.096 166 R HA -0.124 4.216 4.340 0.001 0.000 0.240 166 R C 2.009 178.290 176.300 -0.031 0.000 1.139 166 R CA 2.244 58.323 56.100 -0.034 0.000 0.952 166 R CB -0.890 29.391 30.300 -0.031 0.000 0.854 166 R HN 0.543 nan 8.270 nan 0.000 0.436 167 G N -0.799 107.991 108.800 -0.016 0.000 2.422 167 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 167 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 167 G C 1.436 176.331 174.900 -0.007 0.000 1.146 167 G CA 0.927 46.023 45.100 -0.008 0.000 0.769 167 G HN 0.256 nan 8.290 nan 0.000 0.547 168 V N 0.691 120.599 119.914 -0.010 0.000 2.358 168 V HA -0.108 4.012 4.120 0.001 0.000 0.246 168 V C 2.655 178.719 176.094 -0.050 0.000 1.047 168 V CA 1.509 63.801 62.300 -0.014 0.000 1.035 168 V CB -0.446 31.378 31.823 0.003 0.000 0.658 168 V HN 0.346 nan 8.190 nan 0.000 0.452 169 L N 0.219 121.403 121.223 -0.066 0.000 2.042 169 L HA -0.149 4.192 4.340 0.001 0.000 0.210 169 L C 2.412 179.250 176.870 -0.053 0.000 1.076 169 L CA 1.945 56.725 54.840 -0.100 0.000 0.749 169 L CB -0.784 41.213 42.059 -0.104 0.000 0.893 169 L HN 0.165 nan 8.230 nan 0.000 0.432 170 K N -0.169 120.217 120.400 -0.022 0.000 2.097 170 K HA -0.181 4.139 4.320 0.001 0.000 0.206 170 K C 1.971 178.619 176.600 0.080 0.000 1.049 170 K CA 1.700 58.008 56.287 0.036 0.000 0.933 170 K CB -0.188 32.317 32.500 0.008 0.000 0.717 170 K HN 0.567 nan 8.250 nan 0.000 0.442 171 E N 0.741 120.954 120.200 0.021 0.000 2.077 171 E HA -0.193 4.157 4.350 0.001 0.000 0.193 171 E C 2.025 178.604 176.600 -0.035 0.000 0.989 171 E CA 0.768 57.175 56.400 0.011 0.000 0.800 171 E CB -0.116 29.587 29.700 0.005 0.000 0.746 171 E HN 0.058 nan 8.360 nan 0.000 0.452 172 L N 0.521 121.676 121.223 -0.113 0.000 2.027 172 L HA -0.198 4.142 4.340 0.001 0.000 0.206 172 L C 2.324 179.075 176.870 -0.197 0.000 1.074 172 L CA 1.705 56.386 54.840 -0.265 0.000 0.745 172 L CB -0.783 40.983 42.059 -0.487 0.000 0.898 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 Y N 0.084 120.266 120.300 -0.197 0.000 2.114 173 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 173 Y C 2.309 178.175 175.900 -0.056 0.000 1.165 173 Y CA 2.614 60.642 58.100 -0.119 0.000 1.148 173 Y CB -0.865 37.551 38.460 -0.073 0.000 0.972 173 Y HN 0.242 nan 8.280 nan 0.000 0.504 174 T N 1.258 115.747 114.554 -0.109 0.000 2.777 174 T HA -0.176 4.175 4.350 0.001 0.000 0.266 174 T C 1.796 176.410 174.700 -0.143 0.000 1.040 174 T CA 1.360 63.370 62.100 -0.150 0.000 1.141 174 T CB -0.681 68.211 68.868 0.040 0.000 0.868 174 T HN 0.375 nan 8.240 nan 0.000 0.444 175 L N 1.023 122.195 121.223 -0.086 0.000 2.012 175 L HA -0.043 4.297 4.340 0.001 0.000 0.210 175 L C 2.131 178.960 176.870 -0.068 0.000 1.073 175 L CA 1.739 56.553 54.840 -0.043 0.000 0.748 175 L CB -0.602 41.447 42.059 -0.016 0.000 0.891 175 L HN 0.243 nan 8.230 nan 0.000 0.431 176 L N -0.390 120.755 121.223 -0.130 0.000 2.072 176 L HA -0.176 4.165 4.340 0.001 0.000 0.205 176 L C 2.498 179.369 176.870 0.001 0.000 1.079 176 L CA 1.425 56.232 54.840 -0.055 0.000 0.752 176 L CB -0.999 40.947 42.059 -0.188 0.000 0.906 176 L HN 0.504 nan 8.230 nan 0.000 0.436 177 N N 0.843 119.418 118.700 -0.209 0.000 2.149 177 N HA -0.235 4.505 4.740 0.001 0.000 0.188 177 N C 1.461 176.917 175.510 -0.089 0.000 1.019 177 N CA 1.698 54.616 53.050 -0.220 0.000 0.857 177 N CB 0.164 38.303 38.487 -0.580 0.000 0.997 177 N HN 0.504 nan 8.380 nan 0.000 0.426 178 E N -1.093 119.050 120.200 -0.095 0.000 2.415 178 E HA 0.142 4.492 4.350 0.001 0.000 0.197 178 E C 0.439 176.987 176.600 -0.087 0.000 1.007 178 E CA 0.152 56.504 56.400 -0.082 0.000 0.890 178 E CB 0.347 29.991 29.700 -0.092 0.000 0.891 178 E HN 0.394 nan 8.360 nan 0.000 0.496 179 N N -0.702 117.974 118.700 -0.039 0.000 2.082 179 N HA 0.020 4.760 4.740 0.001 0.000 0.228 179 N C -0.360 175.224 175.510 0.123 0.000 1.341 179 N CA -0.039 52.992 53.050 -0.031 0.000 0.873 179 N CB 0.823 39.239 38.487 -0.119 0.000 1.137 179 N HN 0.010 nan 8.380 nan 0.000 0.505 180 Y N 1.990 122.309 120.300 0.031 0.000 2.576 180 Y HA 0.280 4.831 4.550 0.001 0.000 0.406 180 Y C 0.793 176.733 175.900 0.066 0.000 1.381 180 Y CA -0.629 57.539 58.100 0.113 0.000 1.763 180 Y CB 0.122 38.730 38.460 0.246 0.000 1.736 180 Y HN -0.349 nan 8.280 nan 0.000 0.634 181 V N 2.825 122.479 119.914 -0.433 0.000 2.529 181 V HA 0.045 4.165 4.120 0.001 0.000 0.292 181 V C -0.327 175.507 176.094 -0.434 0.000 1.028 181 V CA 0.093 62.089 62.300 -0.507 0.000 1.074 181 V CB -0.128 31.306 31.823 -0.649 0.000 0.958 181 V HN 0.551 nan 8.190 nan 0.000 0.481 182 E N 2.951 122.973 120.200 -0.296 0.000 2.235 182 E HA 0.350 4.701 4.350 0.001 0.000 0.265 182 E C -0.703 175.776 176.600 -0.202 0.000 0.940 182 E CA -0.863 55.403 56.400 -0.222 0.000 0.819 182 E CB 1.344 30.968 29.700 -0.126 0.000 1.206 182 E HN 0.852 nan 8.360 nan 0.000 0.409 183 D N 0.378 120.710 120.400 -0.113 0.000 2.384 183 D HA -0.030 4.610 4.640 0.001 0.000 0.244 183 D C 0.583 176.858 176.300 -0.042 0.000 1.251 183 D CA 0.298 54.269 54.000 -0.049 0.000 0.961 183 D CB 0.189 41.033 40.800 0.073 0.000 1.116 183 D HN 0.611 nan 8.370 nan 0.000 0.484 184 D N -0.663 119.722 120.400 -0.024 0.000 2.309 184 D HA -0.137 4.503 4.640 0.001 0.000 0.212 184 D C 1.001 177.281 176.300 -0.033 0.000 0.968 184 D CA 0.964 54.949 54.000 -0.025 0.000 0.882 184 D CB -0.296 40.496 40.800 -0.013 0.000 0.918 184 D HN 0.422 nan 8.370 nan 0.000 0.503 185 D N -0.309 120.069 120.400 -0.036 0.000 2.395 185 D HA 0.071 4.711 4.640 0.001 0.000 0.213 185 D C -0.119 176.130 176.300 -0.085 0.000 1.110 185 D CA -0.097 53.870 54.000 -0.054 0.000 0.835 185 D CB 0.022 40.792 40.800 -0.049 0.000 0.965 185 D HN 0.441 nan 8.370 nan 0.000 0.505 186 N N 0.228 118.877 118.700 -0.085 0.000 2.725 186 N HA -0.206 4.534 4.740 0.001 0.000 0.251 186 N C 0.837 176.237 175.510 -0.184 0.000 1.031 186 N CA 0.412 53.395 53.050 -0.112 0.000 0.720 186 N CB -0.729 37.700 38.487 -0.096 0.000 0.930 186 N HN 0.287 nan 8.380 nan 0.000 0.543 187 M N -1.466 117.976 119.600 -0.262 0.000 2.470 187 M HA 0.222 4.702 4.480 0.001 0.000 0.262 187 M C -0.531 175.249 176.300 -0.866 0.000 1.211 187 M CA 0.728 55.666 55.300 -0.603 0.000 1.125 187 M CB 0.563 32.686 32.600 -0.795 0.000 1.480 187 M HN 0.024 nan 8.290 nan 0.000 0.541 188 F N 0.235 120.172 119.950 -0.022 0.000 2.561 188 F HA 0.544 5.071 4.527 0.001 0.000 0.313 188 F C -0.211 175.545 175.800 -0.074 0.000 1.126 188 F CA -0.919 57.076 58.000 -0.008 0.000 0.918 188 F CB 1.398 40.431 39.000 0.056 0.000 1.199 188 F HN -0.169 nan 8.300 nan 0.000 0.444 189 R N 2.918 123.489 120.500 0.117 0.000 2.599 189 R HA 0.550 4.890 4.340 0.001 0.000 0.295 189 R C -1.018 175.364 176.300 0.136 0.000 0.963 189 R CA -0.691 55.422 56.100 0.022 0.000 0.883 189 R CB 1.172 31.484 30.300 0.021 0.000 1.171 189 R HN 0.646 nan 8.270 nan 0.000 0.450 190 F N 2.106 122.121 119.950 0.108 0.000 2.635 190 F HA -0.104 4.424 4.527 0.001 0.000 0.379 190 F C 0.976 176.808 175.800 0.052 0.000 1.094 190 F CA 0.362 58.391 58.000 0.048 0.000 1.300 190 F CB 0.556 39.633 39.000 0.128 0.000 1.035 190 F HN 0.538 nan 8.300 nan 0.000 0.581 191 D N 3.765 124.256 120.400 0.153 0.000 2.634 191 D HA 0.161 4.801 4.640 0.001 0.000 0.318 191 D C -1.002 175.324 176.300 0.042 0.000 1.226 191 D CA -0.392 53.672 54.000 0.106 0.000 0.899 191 D CB -0.242 40.630 40.800 0.118 0.000 1.025 191 D HN 0.185 nan 8.370 nan 0.000 0.501 192 Y N 1.027 121.352 120.300 0.042 0.000 2.632 192 Y HA 0.069 4.619 4.550 0.001 0.000 0.329 192 Y C 1.658 177.663 175.900 0.175 0.000 1.174 192 Y CA -0.037 58.032 58.100 -0.052 0.000 1.469 192 Y CB 0.536 38.950 38.460 -0.077 0.000 1.242 192 Y HN 0.177 nan 8.280 nan 0.000 0.540 193 S N 3.901 119.783 115.700 0.304 0.000 2.603 193 S HA 0.236 4.706 4.470 0.001 0.000 0.268 193 S C -1.933 172.797 174.600 0.217 0.000 1.317 193 S CA -1.276 57.077 58.200 0.254 0.000 1.012 193 S CB 1.532 64.826 63.200 0.157 0.000 0.926 193 S HN 0.409 nan 8.310 nan 0.000 0.539 194 P HA -0.072 nan 4.420 nan 0.000 0.215 194 P C 0.994 178.310 177.300 0.027 0.000 1.153 194 P CA 1.254 64.343 63.100 -0.017 0.000 0.853 194 P CB -0.013 31.600 31.700 -0.146 0.000 0.788 195 E N -1.478 118.747 120.200 0.043 0.000 2.106 195 E HA -0.141 4.210 4.350 0.001 0.000 0.192 195 E C 1.759 178.442 176.600 0.139 0.000 0.984 195 E CA 0.846 57.278 56.400 0.052 0.000 0.806 195 E CB -1.178 28.534 29.700 0.020 0.000 0.750 195 E HN 0.254 nan 8.360 nan 0.000 0.458 196 F N 0.697 120.703 119.950 0.093 0.000 2.134 196 F HA -0.159 4.368 4.527 0.001 0.000 0.299 196 F C 1.733 177.672 175.800 0.231 0.000 1.097 196 F CA 1.143 59.274 58.000 0.219 0.000 1.264 196 F CB 0.030 39.196 39.000 0.276 0.000 1.001 196 F HN -0.038 nan 8.300 nan 0.000 0.479 197 L N -0.145 121.296 121.223 0.363 0.000 2.079 197 L HA -0.266 4.074 4.340 0.001 0.000 0.210 197 L C 2.398 179.234 176.870 -0.057 0.000 1.081 197 L CA 1.118 55.977 54.840 0.033 0.000 0.752 197 L CB -0.766 41.181 42.059 -0.187 0.000 0.896 197 L HN 0.249 nan 8.230 nan 0.000 0.433 198 L N -1.701 119.506 121.223 -0.028 0.000 2.046 198 L HA -0.242 4.098 4.340 0.001 0.000 0.208 198 L C 2.453 179.332 176.870 0.015 0.000 1.077 198 L CA 1.392 56.187 54.840 -0.075 0.000 0.747 198 L CB -0.581 41.440 42.059 -0.063 0.000 0.896 198 L HN 0.417 nan 8.230 nan 0.000 0.432 199 W N 0.928 122.147 121.300 -0.135 0.000 2.354 199 W HA -0.246 4.415 4.660 0.001 0.000 0.315 199 W C 2.516 179.046 176.519 0.018 0.000 1.206 199 W CA 1.872 59.119 57.345 -0.164 0.000 1.290 199 W CB -0.282 28.941 29.460 -0.395 0.000 1.152 199 W HN 0.094 nan 8.180 nan 0.000 0.489 200 A N -0.310 122.512 122.820 0.004 0.000 1.930 200 A HA -0.065 4.256 4.320 0.001 0.000 0.217 200 A C 2.018 179.710 177.584 0.179 0.000 1.175 200 A CA 1.748 53.837 52.037 0.088 0.000 0.627 200 A CB -0.723 18.493 19.000 0.361 0.000 0.815 200 A HN 0.389 nan 8.150 nan 0.000 0.443 201 L N -2.215 119.032 121.223 0.041 0.000 2.638 201 L HA 0.222 4.562 4.340 0.001 0.000 0.232 201 L C 1.152 178.034 176.870 0.019 0.000 1.099 201 L CA 0.069 54.936 54.840 0.045 0.000 0.883 201 L CB 0.260 42.173 42.059 -0.242 0.000 1.136 201 L HN 0.138 nan 8.230 nan 0.000 0.492 202 R N 0.791 121.172 120.500 -0.198 0.000 3.135 202 R HA 0.245 4.585 4.340 0.001 0.000 0.343 202 R C -2.376 173.718 176.300 -0.343 0.000 1.227 202 R CA -1.427 54.385 56.100 -0.481 0.000 1.227 202 R CB 0.517 30.283 30.300 -0.891 0.000 1.436 202 R HN 0.049 nan 8.270 nan 0.000 0.595 203 P HA 0.207 nan 4.420 nan 0.000 0.275 203 P C -2.629 174.496 177.300 -0.292 0.000 1.266 203 P CA -1.754 60.781 63.100 -0.942 0.000 0.793 203 P CB -0.032 31.309 31.700 -0.599 0.000 1.074 204 P HA 0.048 nan 4.420 nan 0.000 0.261 204 P C 0.956 178.242 177.300 -0.023 0.000 1.183 204 P CA 1.640 64.675 63.100 -0.108 0.000 0.761 204 P CB -0.492 31.147 31.700 -0.101 0.000 0.785 205 G N 2.292 111.041 108.800 -0.085 0.000 2.157 205 G HA2 -0.171 3.790 3.960 0.001 0.000 0.248 205 G HA3 -0.171 3.790 3.960 0.001 0.000 0.248 205 G C 0.078 174.897 174.900 -0.135 0.000 0.979 205 G CA -0.239 44.782 45.100 -0.132 0.000 0.650 205 G HN 0.663 nan 8.290 nan 0.000 0.529 206 W N 0.429 121.686 121.300 -0.073 0.000 2.209 206 W HA 0.554 5.215 4.660 0.001 0.000 0.344 206 W C -0.455 175.938 176.519 -0.209 0.000 1.285 206 W CA -0.473 56.839 57.345 -0.055 0.000 1.267 206 W CB 0.202 29.667 29.460 0.008 0.000 1.167 206 W HN 0.153 nan 8.180 nan 0.000 0.574 207 L N 5.373 126.499 121.223 -0.161 0.000 2.365 207 L HA 0.222 4.562 4.340 0.001 0.000 0.273 207 L C -1.007 175.722 176.870 -0.235 0.000 1.000 207 L CA -2.282 52.246 54.840 -0.521 0.000 0.819 207 L CB 2.530 43.940 42.059 -1.081 0.000 1.284 207 L HN 0.154 nan 8.230 nan 0.000 0.418 208 P HA -0.172 nan 4.420 nan 0.000 0.217 208 P C 0.808 178.095 177.300 -0.022 0.000 1.150 208 P CA 1.129 64.268 63.100 0.065 0.000 0.832 208 P CB 0.356 32.111 31.700 0.092 0.000 0.787 209 Q N -1.938 117.793 119.800 -0.115 0.000 2.436 209 Q HA -0.082 4.259 4.340 0.001 0.000 0.209 209 Q C 1.389 177.473 176.000 0.140 0.000 0.965 209 Q CA 0.785 56.575 55.803 -0.021 0.000 0.910 209 Q CB -0.516 28.177 28.738 -0.075 0.000 0.980 209 Q HN 0.460 nan 8.270 nan 0.000 0.491 210 W N 0.342 121.562 121.300 -0.133 0.000 3.290 210 W HA 0.107 4.767 4.660 0.000 0.000 0.287 210 W C 0.067 176.559 176.519 -0.044 0.000 1.288 210 W CA -0.413 56.857 57.345 -0.125 0.000 1.725 210 W CB -0.369 29.024 29.460 -0.112 0.000 1.103 210 W HN 0.208 nan 8.180 nan 0.000 0.670 211 H N -0.374 118.846 119.070 0.250 0.000 2.680 211 H HA 0.253 4.809 4.556 0.001 0.000 0.260 211 H C -0.242 175.183 175.328 0.161 0.000 1.328 211 H CA -0.469 55.717 56.048 0.229 0.000 1.269 211 H CB 0.762 30.740 29.762 0.360 0.000 1.446 211 H HN -0.270 nan 8.280 nan 0.000 0.527 212 C N 4.143 123.405 119.300 -0.063 0.000 2.203 212 C HA 0.577 5.037 4.460 0.001 0.000 0.325 212 C C 1.066 176.127 174.990 0.117 0.000 1.156 212 C CA -0.318 58.708 59.018 0.012 0.000 1.597 212 C CB -1.576 26.101 27.740 -0.105 0.000 2.148 212 C HN 0.913 nan 8.230 nan 0.000 0.472 213 G N 4.210 113.230 108.800 0.367 0.000 2.437 213 G HA2 0.635 4.595 3.960 0.001 0.000 0.319 213 G HA3 0.635 4.595 3.960 0.001 0.000 0.319 213 G C -1.148 173.972 174.900 0.367 0.000 1.158 213 G CA -0.282 45.076 45.100 0.431 0.000 0.899 213 G HN 0.718 nan 8.290 nan 0.000 0.502 214 V N 1.148 121.208 119.914 0.245 0.000 2.487 214 V HA 0.562 4.683 4.120 0.001 0.000 0.298 214 V C -0.001 176.160 176.094 0.111 0.000 1.028 214 V CA -0.737 61.617 62.300 0.091 0.000 0.860 214 V CB 1.552 33.338 31.823 -0.062 0.000 0.991 214 V HN 0.775 nan 8.190 nan 0.000 0.427 215 R N 2.442 123.005 120.500 0.106 0.000 2.803 215 R HA 0.694 5.035 4.340 0.001 0.000 0.276 215 R C -1.165 175.220 176.300 0.143 0.000 0.978 215 R CA -0.942 55.229 56.100 0.118 0.000 0.939 215 R CB 2.475 32.828 30.300 0.088 0.000 1.179 215 R HN 0.497 nan 8.270 nan 0.000 0.472 216 V N 2.775 122.758 119.914 0.116 0.000 2.585 216 V HA -0.071 4.050 4.120 0.001 0.000 0.296 216 V C 1.660 177.701 176.094 -0.088 0.000 1.035 216 V CA 0.220 62.501 62.300 -0.031 0.000 1.084 216 V CB 1.219 33.010 31.823 -0.054 0.000 0.953 216 V HN 0.676 nan 8.190 nan 0.000 0.483 217 V N 4.263 124.070 119.914 -0.178 0.000 2.255 217 V HA -0.222 3.898 4.120 0.001 0.000 0.247 217 V C 2.385 178.425 176.094 -0.089 0.000 1.051 217 V CA 2.607 64.835 62.300 -0.120 0.000 1.018 217 V CB -0.575 31.159 31.823 -0.148 0.000 0.641 217 V HN 1.126 nan 8.190 nan 0.000 0.445 218 S N 0.672 116.305 115.700 -0.113 0.000 2.371 218 S HA -0.142 4.328 4.470 0.001 0.000 0.224 218 S C 1.968 176.536 174.600 -0.053 0.000 1.029 218 S CA 1.445 59.598 58.200 -0.079 0.000 0.978 218 S CB -0.458 62.688 63.200 -0.089 0.000 0.833 218 S HN 0.706 nan 8.310 nan 0.000 0.466 219 S N 0.315 115.983 115.700 -0.054 0.000 2.502 219 S HA 0.294 4.765 4.470 0.001 0.000 0.215 219 S C 0.814 175.406 174.600 -0.013 0.000 1.009 219 S CA -0.167 58.015 58.200 -0.031 0.000 0.908 219 S CB -0.143 63.037 63.200 -0.034 0.000 0.801 219 S HN 0.317 nan 8.310 nan 0.000 0.505 220 R N 0.513 121.006 120.500 -0.010 0.000 3.989 220 R HA -0.127 4.214 4.340 0.001 0.000 0.377 220 R C -0.029 176.288 176.300 0.028 0.000 1.158 220 R CA 1.162 57.270 56.100 0.014 0.000 1.035 220 R CB -2.485 27.826 30.300 0.018 0.000 1.557 220 R HN 0.740 nan 8.270 nan 0.000 0.551 221 K N 1.695 122.107 120.400 0.020 0.000 2.484 221 K HA 0.062 4.382 4.320 0.001 0.000 0.280 221 K C 0.088 176.722 176.600 0.057 0.000 1.013 221 K CA -0.169 56.136 56.287 0.028 0.000 1.029 221 K CB 0.286 32.788 32.500 0.003 0.000 0.902 221 K HN 0.054 nan 8.250 nan 0.000 0.481 222 L N 6.523 127.786 121.223 0.066 0.000 2.418 222 L HA 0.040 4.380 4.340 0.001 0.000 0.274 222 L C 0.356 177.293 176.870 0.112 0.000 1.135 222 L CA 0.439 55.333 54.840 0.091 0.000 0.870 222 L CB 1.190 43.294 42.059 0.074 0.000 1.154 222 L HN 0.610 nan 8.230 nan 0.000 0.462 223 V N 1.779 121.765 119.914 0.119 0.000 3.398 223 V HA 0.717 4.837 4.120 0.001 0.000 0.298 223 V C 0.461 176.621 176.094 0.110 0.000 1.496 223 V CA 0.388 62.762 62.300 0.124 0.000 1.044 223 V CB -0.080 31.779 31.823 0.059 0.000 0.880 223 V HN 0.813 nan 8.190 nan 0.000 0.443 224 G N -0.324 108.549 108.800 0.123 0.000 2.704 224 G HA2 0.676 4.637 3.960 0.001 0.000 0.293 224 G HA3 0.676 4.637 3.960 0.001 0.000 0.293 224 G C -2.189 172.880 174.900 0.283 0.000 1.421 224 G CA -0.702 44.482 45.100 0.140 0.000 0.870 224 G HN 0.262 nan 8.290 nan 0.000 0.492 225 F N 0.272 120.273 119.950 0.086 0.000 2.678 225 F HA 0.815 5.342 4.527 0.001 0.000 0.308 225 F C -1.444 174.425 175.800 0.116 0.000 1.118 225 F CA -0.997 57.065 58.000 0.102 0.000 0.959 225 F CB 1.941 40.973 39.000 0.053 0.000 1.305 225 F HN 0.576 nan 8.300 nan 0.000 0.443 226 I N 3.012 123.178 120.570 -0.673 0.000 2.918 226 I HA 0.666 4.836 4.170 0.001 0.000 0.301 226 I C -1.617 174.013 176.117 -0.812 0.000 1.312 226 I CA -0.274 60.726 61.300 -0.500 0.000 1.007 226 I CB 2.257 40.129 38.000 -0.214 0.000 1.281 226 I HN 0.739 nan 8.210 nan 0.000 0.440 227 S N 5.046 120.536 115.700 -0.350 0.000 2.569 227 S HA 0.953 5.423 4.470 0.001 0.000 0.280 227 S C -1.004 173.577 174.600 -0.031 0.000 1.111 227 S CA -0.567 57.568 58.200 -0.109 0.000 0.887 227 S CB 2.006 65.347 63.200 0.235 0.000 1.095 227 S HN 0.926 nan 8.310 nan 0.000 0.476 228 A N 1.978 124.794 122.820 -0.007 0.000 2.365 228 A HA 0.862 5.182 4.320 0.001 0.000 0.318 228 A C -0.371 177.311 177.584 0.164 0.000 1.091 228 A CA -1.057 50.891 52.037 -0.148 0.000 0.763 228 A CB 0.668 19.213 19.000 -0.760 0.000 1.248 228 A HN 1.440 nan 8.150 nan 0.000 0.442 229 I N -0.223 120.444 120.570 0.163 0.000 2.689 229 I HA 0.719 4.890 4.170 0.001 0.000 0.299 229 I C -2.798 173.478 176.117 0.265 0.000 1.059 229 I CA -2.859 58.648 61.300 0.345 0.000 1.055 229 I CB 2.735 40.947 38.000 0.353 0.000 1.243 229 I HN 0.334 nan 8.210 nan 0.000 0.425 230 P HA 0.383 nan 4.420 nan 0.000 0.275 230 P C -0.953 176.475 177.300 0.214 0.000 1.228 230 P CA -0.084 63.194 63.100 0.298 0.000 0.786 230 P CB 1.451 33.345 31.700 0.323 0.000 0.927 231 A N 2.283 125.195 122.820 0.155 0.000 2.513 231 A HA 0.367 4.687 4.320 0.001 0.000 0.296 231 A C -0.768 176.876 177.584 0.101 0.000 1.052 231 A CA -0.678 51.443 52.037 0.141 0.000 0.714 231 A CB 0.949 20.023 19.000 0.122 0.000 1.279 231 A HN 0.520 nan 8.150 nan 0.000 0.397 232 N N 2.060 120.820 118.700 0.099 0.000 2.458 232 N HA 0.406 5.147 4.740 0.001 0.000 0.270 232 N C -0.928 174.618 175.510 0.060 0.000 1.102 232 N CA 0.066 53.155 53.050 0.065 0.000 0.967 232 N CB 0.514 39.039 38.487 0.062 0.000 1.078 232 N HN 0.514 nan 8.380 nan 0.000 0.471 233 I N 2.793 123.380 120.570 0.029 0.000 2.436 233 I HA 0.143 4.313 4.170 0.001 0.000 0.289 233 I C 0.183 176.327 176.117 0.045 0.000 1.010 233 I CA -0.602 60.721 61.300 0.037 0.000 1.098 233 I CB 1.246 39.251 38.000 0.008 0.000 1.266 233 I HN 0.461 nan 8.210 nan 0.000 0.434 234 H N 6.248 125.305 119.070 -0.022 0.000 2.652 234 H HA 0.450 5.007 4.556 0.001 0.000 0.298 234 H C -1.020 174.286 175.328 -0.038 0.000 1.076 234 H CA -0.617 55.417 56.048 -0.022 0.000 1.360 234 H CB 1.331 31.099 29.762 0.009 0.000 1.421 234 H HN 0.458 nan 8.280 nan 0.000 0.464 235 I N 6.970 127.640 120.570 0.167 0.000 2.439 235 I HA 0.124 4.294 4.170 0.001 0.000 0.283 235 I C -0.948 175.306 176.117 0.229 0.000 1.023 235 I CA -0.005 61.328 61.300 0.054 0.000 1.100 235 I CB -0.487 37.512 38.000 -0.001 0.000 1.238 235 I HN 0.833 nan 8.210 nan 0.000 0.445 236 Y N 3.881 124.249 120.300 0.113 0.000 2.845 236 Y HA -0.411 4.140 4.550 0.000 0.000 0.468 236 Y C 1.188 177.154 175.900 0.111 0.000 1.163 236 Y CA 1.799 59.941 58.100 0.069 0.000 2.636 236 Y CB -1.138 37.373 38.460 0.086 0.000 1.194 236 Y HN 0.559 nan 8.280 nan 0.000 0.626 237 D N 0.565 121.145 120.400 0.300 0.000 2.324 237 D HA 0.124 4.764 4.640 0.001 0.000 0.235 237 D C -0.150 176.298 176.300 0.246 0.000 1.095 237 D CA 0.983 55.131 54.000 0.247 0.000 0.871 237 D CB -0.225 40.635 40.800 0.099 0.000 0.906 237 D HN 0.246 nan 8.370 nan 0.000 0.522 238 T N 0.338 115.067 114.554 0.291 0.000 2.841 238 T HA 0.254 4.604 4.350 0.001 0.000 0.283 238 T C -0.286 174.447 174.700 0.055 0.000 1.000 238 T CA -0.693 61.504 62.100 0.161 0.000 0.977 238 T CB 2.760 71.757 68.868 0.215 0.000 0.979 238 T HN -0.099 nan 8.240 nan 0.000 0.446 239 E N 2.479 122.630 120.200 -0.081 0.000 2.151 239 E HA 0.355 4.705 4.350 0.001 0.000 0.275 239 E C -0.890 175.643 176.600 -0.112 0.000 0.936 239 E CA -0.773 55.546 56.400 -0.136 0.000 0.777 239 E CB 0.550 30.129 29.700 -0.201 0.000 1.108 239 E HN 0.235 nan 8.360 nan 0.000 0.401 240 K N 3.249 123.567 120.400 -0.136 0.000 2.397 240 K HA 0.230 4.550 4.320 0.001 0.000 0.253 240 K C -0.866 175.706 176.600 -0.047 0.000 0.932 240 K CA -0.999 55.211 56.287 -0.129 0.000 0.795 240 K CB 1.837 34.154 32.500 -0.305 0.000 1.159 240 K HN 0.314 nan 8.250 nan 0.000 0.424 241 K N 3.968 124.372 120.400 0.007 0.000 2.383 241 K HA 0.195 4.515 4.320 0.001 0.000 0.286 241 K C -0.272 176.358 176.600 0.050 0.000 1.051 241 K CA 0.630 56.943 56.287 0.043 0.000 0.974 241 K CB 0.309 32.849 32.500 0.066 0.000 0.968 241 K HN 0.518 nan 8.250 nan 0.000 0.475 242 M N 2.925 122.554 119.600 0.049 0.000 2.791 242 M HA 0.460 4.940 4.480 0.001 0.000 0.286 242 M C -0.754 175.560 176.300 0.022 0.000 1.238 242 M CA -1.488 53.837 55.300 0.043 0.000 0.762 242 M CB 1.909 34.534 32.600 0.042 0.000 1.758 242 M HN 0.374 nan 8.290 nan 0.000 0.447 243 V N -1.729 118.164 119.914 -0.035 0.000 2.960 243 V HA 0.621 4.741 4.120 0.001 0.000 0.315 243 V C -1.039 175.041 176.094 -0.023 0.000 1.087 243 V CA -0.741 61.498 62.300 -0.101 0.000 0.982 243 V CB 1.842 33.424 31.823 -0.401 0.000 1.039 243 V HN 0.838 nan 8.190 nan 0.000 0.437 244 E N 3.115 123.317 120.200 0.004 0.000 2.156 244 E HA 0.528 4.878 4.350 0.001 0.000 0.279 244 E C -1.088 175.518 176.600 0.010 0.000 0.965 244 E CA -0.705 55.721 56.400 0.042 0.000 0.789 244 E CB 1.897 31.631 29.700 0.057 0.000 1.098 244 E HN 0.532 nan 8.360 nan 0.000 0.397 245 I N 3.120 123.705 120.570 0.026 0.000 2.353 245 I HA 0.361 4.531 4.170 0.001 0.000 0.293 245 I C 0.092 176.217 176.117 0.013 0.000 0.992 245 I CA -0.380 60.905 61.300 -0.025 0.000 1.268 245 I CB 0.787 38.724 38.000 -0.105 0.000 1.387 245 I HN 0.528 nan 8.210 nan 0.000 0.478 246 N N 4.059 122.763 118.700 0.007 0.000 2.825 246 N HA 0.433 5.173 4.740 0.001 0.000 0.253 246 N C -0.384 175.163 175.510 0.060 0.000 1.426 246 N CA -0.512 52.491 53.050 -0.079 0.000 0.851 246 N CB 1.418 39.736 38.487 -0.282 0.000 1.470 246 N HN 0.434 nan 8.380 nan 0.000 0.517 247 F N -1.333 118.716 119.950 0.166 0.000 3.084 247 F HA -0.251 4.277 4.527 0.000 0.000 0.286 247 F C 0.381 176.312 175.800 0.218 0.000 0.855 247 F CA -0.087 57.946 58.000 0.055 0.000 1.091 247 F CB -1.254 37.740 39.000 -0.010 0.000 1.177 247 F HN 0.319 nan 8.300 nan 0.000 0.542 248 L N 1.503 122.929 121.223 0.338 0.000 2.534 248 L HA 0.398 4.739 4.340 0.001 0.000 0.271 248 L C 0.043 177.141 176.870 0.379 0.000 1.178 248 L CA -0.127 54.865 54.840 0.253 0.000 0.907 248 L CB 0.782 42.924 42.059 0.138 0.000 1.164 248 L HN 0.374 nan 8.230 nan 0.000 0.482 249 C N 5.330 124.812 119.300 0.304 0.000 2.811 249 C HA 0.708 5.168 4.460 0.001 0.000 0.352 249 C C -0.973 174.129 174.990 0.186 0.000 1.098 249 C CA -0.607 58.595 59.018 0.306 0.000 1.295 249 C CB 1.090 29.046 27.740 0.360 0.000 1.758 249 C HN 0.693 nan 8.230 nan 0.000 0.488 250 V N 6.224 126.214 119.914 0.127 0.000 2.540 250 V HA 0.423 4.543 4.120 0.001 0.000 0.302 250 V C 0.297 176.444 176.094 0.087 0.000 1.035 250 V CA -0.448 61.896 62.300 0.073 0.000 0.873 250 V CB 1.395 33.222 31.823 0.006 0.000 0.992 250 V HN 0.942 nan 8.190 nan 0.000 0.428 251 H N 3.621 122.697 119.070 0.011 0.000 3.092 251 H HA 0.005 4.561 4.556 0.000 0.000 0.332 251 H C 1.170 176.501 175.328 0.005 0.000 1.029 251 H CA 1.011 57.068 56.048 0.016 0.000 1.376 251 H CB 0.813 30.583 29.762 0.013 0.000 1.329 251 H HN 0.654 nan 8.280 nan 0.000 0.598 252 K N 3.347 123.662 120.400 -0.141 0.000 2.127 252 K HA -0.181 4.139 4.320 0.001 0.000 0.208 252 K C 1.848 178.525 176.600 0.129 0.000 1.047 252 K CA 1.729 58.008 56.287 -0.014 0.000 0.927 252 K CB 0.138 32.581 32.500 -0.094 0.000 0.716 252 K HN 0.565 nan 8.250 nan 0.000 0.450 253 K N 0.246 120.859 120.400 0.356 0.000 2.432 253 K HA 0.008 4.328 4.320 0.001 0.000 0.196 253 K C 1.471 178.135 176.600 0.107 0.000 1.038 253 K CA 0.464 56.871 56.287 0.201 0.000 0.986 253 K CB 0.242 32.843 32.500 0.168 0.000 0.782 253 K HN 0.149 nan 8.250 nan 0.000 0.485 254 L N 0.945 122.225 121.223 0.096 0.000 2.728 254 L HA 0.118 4.458 4.340 0.001 0.000 0.238 254 L C 0.012 176.859 176.870 -0.038 0.000 1.143 254 L CA -0.189 54.638 54.840 -0.021 0.000 0.937 254 L CB 0.309 42.291 42.059 -0.128 0.000 1.225 254 L HN 0.050 nan 8.230 nan 0.000 0.507 255 R N 0.048 120.550 120.500 0.003 0.000 2.694 255 R HA 0.083 4.424 4.340 0.001 0.000 0.268 255 R C 0.838 177.128 176.300 -0.015 0.000 1.061 255 R CA 0.223 56.318 56.100 -0.008 0.000 1.133 255 R CB 0.564 30.867 30.300 0.005 0.000 1.020 255 R HN 0.128 nan 8.270 nan 0.000 0.475 256 S N 0.798 116.486 115.700 -0.020 0.000 3.635 256 S HA -0.147 4.323 4.470 0.001 0.000 0.328 256 S C 0.277 174.862 174.600 -0.025 0.000 1.135 256 S CA 1.347 59.537 58.200 -0.016 0.000 0.942 256 S CB -0.824 62.373 63.200 -0.005 0.000 0.930 256 S HN 0.642 nan 8.310 nan 0.000 0.512 257 K N 0.205 120.576 120.400 -0.047 0.000 2.506 257 K HA 0.260 4.580 4.320 0.001 0.000 0.204 257 K C 0.448 177.002 176.600 -0.076 0.000 1.045 257 K CA -0.639 55.616 56.287 -0.054 0.000 1.074 257 K CB 0.450 32.910 32.500 -0.066 0.000 0.842 257 K HN 0.156 nan 8.250 nan 0.000 0.514 258 R N 0.016 120.468 120.500 -0.080 0.000 3.651 258 R HA -0.144 4.196 4.340 0.001 0.000 0.292 258 R C 0.796 177.006 176.300 -0.150 0.000 1.161 258 R CA 0.409 56.446 56.100 -0.105 0.000 0.787 258 R CB -3.002 27.254 30.300 -0.073 0.000 1.249 258 R HN 0.092 nan 8.270 nan 0.000 0.476 259 V N -0.495 119.320 119.914 -0.165 0.000 2.488 259 V HA -0.159 3.961 4.120 0.001 0.000 0.246 259 V C 2.611 178.594 176.094 -0.185 0.000 1.046 259 V CA 2.054 64.236 62.300 -0.198 0.000 1.053 259 V CB -0.336 31.332 31.823 -0.258 0.000 0.679 259 V HN 0.553 nan 8.190 nan 0.000 0.458 260 A N 0.858 123.569 122.820 -0.181 0.000 1.883 260 A HA -0.146 4.174 4.320 0.001 0.000 0.217 260 A C 0.539 177.882 177.584 -0.402 0.000 1.186 260 A CA 2.163 54.076 52.037 -0.206 0.000 0.624 260 A CB -1.928 16.987 19.000 -0.141 0.000 0.822 260 A HN 0.525 nan 8.150 nan 0.000 0.444 261 P HA -0.105 nan 4.420 nan 0.000 0.218 261 P C 1.533 178.429 177.300 -0.674 0.000 1.148 261 P CA 1.413 63.831 63.100 -1.137 0.000 0.822 261 P CB -0.141 30.958 31.700 -1.002 0.000 0.784 262 V N -0.844 118.873 119.914 -0.329 0.000 2.358 262 V HA -0.200 3.920 4.120 0.001 0.000 0.246 262 V C 2.429 178.561 176.094 0.063 0.000 1.047 262 V CA 1.471 63.715 62.300 -0.095 0.000 1.035 262 V CB -1.311 30.529 31.823 0.027 0.000 0.658 262 V HN 0.057 nan 8.190 nan 0.000 0.452 263 L N -0.563 120.683 121.223 0.037 0.000 2.042 263 L HA -0.199 4.141 4.340 0.001 0.000 0.210 263 L C 2.356 179.155 176.870 -0.118 0.000 1.076 263 L CA 1.767 56.657 54.840 0.083 0.000 0.749 263 L CB -0.434 41.640 42.059 0.025 0.000 0.893 263 L HN 0.265 nan 8.230 nan 0.000 0.432 264 I N -1.135 119.282 120.570 -0.255 0.000 2.202 264 I HA -0.256 3.914 4.170 0.001 0.000 0.242 264 I C 2.741 178.693 176.117 -0.274 0.000 1.091 264 I CA 1.095 62.218 61.300 -0.296 0.000 1.368 264 I CB -0.330 37.444 38.000 -0.376 0.000 1.058 264 I HN 0.153 nan 8.210 nan 0.000 0.410 265 R N 0.361 120.687 120.500 -0.289 0.000 2.096 265 R HA -0.209 4.131 4.340 0.001 0.000 0.235 265 R C 2.226 178.405 176.300 -0.201 0.000 1.127 265 R CA 1.502 57.407 56.100 -0.327 0.000 0.968 265 R CB -0.256 29.625 30.300 -0.697 0.000 0.861 265 R HN 0.291 nan 8.270 nan 0.000 0.440 266 E N 1.057 121.170 120.200 -0.144 0.000 2.072 266 E HA -0.144 4.206 4.350 0.001 0.000 0.190 266 E C 1.683 178.119 176.600 -0.273 0.000 0.982 266 E CA 0.810 57.106 56.400 -0.172 0.000 0.803 266 E CB -0.210 29.135 29.700 -0.592 0.000 0.755 266 E HN 0.117 nan 8.360 nan 0.000 0.453 267 I N 0.344 120.738 120.570 -0.293 0.000 2.315 267 I HA -0.210 3.961 4.170 0.001 0.000 0.248 267 I C 1.922 177.808 176.117 -0.385 0.000 1.117 267 I CA 1.468 62.573 61.300 -0.325 0.000 1.404 267 I CB -0.563 37.237 38.000 -0.333 0.000 1.071 267 I HN 0.115 nan 8.210 nan 0.000 0.419 268 T N 0.506 114.817 114.554 -0.404 0.000 2.684 268 T HA -0.245 4.105 4.350 0.001 0.000 0.267 268 T C 2.092 176.447 174.700 -0.576 0.000 1.036 268 T CA 1.731 63.496 62.100 -0.558 0.000 1.148 268 T CB -0.326 68.241 68.868 -0.503 0.000 0.863 268 T HN 0.342 nan 8.240 nan 0.000 0.436 269 R N 0.821 121.171 120.500 -0.250 0.000 2.083 269 R HA -0.067 4.274 4.340 0.001 0.000 0.237 269 R C 2.578 178.841 176.300 -0.062 0.000 1.137 269 R CA 1.425 57.484 56.100 -0.068 0.000 0.951 269 R CB -0.076 30.263 30.300 0.066 0.000 0.851 269 R HN 0.336 nan 8.270 nan 0.000 0.434 270 R N -0.444 120.001 120.500 -0.091 0.000 2.115 270 R HA -0.048 4.293 4.340 0.001 0.000 0.230 270 R C 2.227 178.655 176.300 0.212 0.000 1.111 270 R CA 1.167 57.297 56.100 0.049 0.000 0.976 270 R CB -0.055 30.290 30.300 0.075 0.000 0.870 270 R HN 0.121 nan 8.270 nan 0.000 0.445 271 V N 0.029 119.901 119.914 -0.072 0.000 2.379 271 V HA -0.208 3.912 4.120 0.001 0.000 0.245 271 V C 1.828 177.911 176.094 -0.019 0.000 1.044 271 V CA 1.636 63.869 62.300 -0.113 0.000 1.036 271 V CB -0.570 30.935 31.823 -0.529 0.000 0.664 271 V HN 0.403 nan 8.190 nan 0.000 0.453 272 H N -0.379 118.591 119.070 -0.168 0.000 2.387 272 H HA -0.146 4.410 4.556 0.001 0.000 0.299 272 H C 2.303 177.544 175.328 -0.146 0.000 1.099 272 H CA 1.368 57.249 56.048 -0.278 0.000 1.315 272 H CB -0.052 29.697 29.762 -0.022 0.000 1.380 272 H HN 0.295 nan 8.280 nan 0.000 0.513 273 L N 0.702 121.990 121.223 0.109 0.000 2.187 273 L HA -0.165 4.176 4.340 0.001 0.000 0.213 273 L C 1.673 178.573 176.870 0.050 0.000 1.100 273 L CA 0.932 55.819 54.840 0.077 0.000 0.765 273 L CB -0.068 42.026 42.059 0.059 0.000 0.904 273 L HN 0.339 nan 8.230 nan 0.000 0.437 274 E N -0.158 120.086 120.200 0.074 0.000 2.465 274 E HA 0.088 4.438 4.350 0.001 0.000 0.191 274 E C 1.332 177.946 176.600 0.023 0.000 1.053 274 E CA 0.682 57.120 56.400 0.063 0.000 0.869 274 E CB 0.526 30.335 29.700 0.181 0.000 0.977 274 E HN 0.446 nan 8.360 nan 0.000 0.483 275 G N 1.830 110.583 108.800 -0.079 0.000 2.147 275 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 275 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 275 G C 0.227 174.969 174.900 -0.264 0.000 1.005 275 G CA 0.139 45.176 45.100 -0.106 0.000 0.713 275 G HN 0.262 nan 8.290 nan 0.000 0.515 276 I N -0.537 119.777 120.570 -0.427 0.000 2.377 276 I HA 0.582 4.752 4.170 0.001 0.000 0.293 276 I C 0.534 176.362 176.117 -0.483 0.000 0.987 276 I CA -0.962 60.185 61.300 -0.254 0.000 1.185 276 I CB 1.219 39.193 38.000 -0.043 0.000 1.341 276 I HN -0.038 nan 8.210 nan 0.000 0.455 277 F N 2.883 122.967 119.950 0.223 0.000 2.798 277 F HA 0.300 4.827 4.527 0.000 0.000 0.328 277 F C 0.352 176.366 175.800 0.357 0.000 1.098 277 F CA -0.309 57.867 58.000 0.294 0.000 1.172 277 F CB 0.450 39.555 39.000 0.175 0.000 1.072 277 F HN 0.363 nan 8.300 nan 0.000 0.555 278 Q N 0.549 120.576 119.800 0.377 0.000 2.394 278 Q HA 0.834 5.174 4.340 0.001 0.000 0.273 278 Q C -0.789 175.357 176.000 0.244 0.000 1.089 278 Q CA -0.650 55.376 55.803 0.372 0.000 0.812 278 Q CB 2.660 31.566 28.738 0.280 0.000 1.353 278 Q HN 0.135 nan 8.270 nan 0.000 0.438 279 A N 0.703 123.712 122.820 0.316 0.000 2.515 279 A HA 0.872 5.193 4.320 0.001 0.000 0.296 279 A C -1.577 176.200 177.584 0.322 0.000 1.094 279 A CA -0.699 51.476 52.037 0.230 0.000 0.718 279 A CB 1.802 20.880 19.000 0.130 0.000 1.307 279 A HN 0.505 nan 8.150 nan 0.000 0.408 280 V N 1.549 121.617 119.914 0.256 0.000 2.680 280 V HA 0.921 5.041 4.120 0.001 0.000 0.309 280 V C -1.545 174.729 176.094 0.300 0.000 1.052 280 V CA -0.520 61.910 62.300 0.218 0.000 0.908 280 V CB 1.634 33.533 31.823 0.127 0.000 1.001 280 V HN 1.369 nan 8.190 nan 0.000 0.431 281 Y N 1.840 122.202 120.300 0.103 0.000 2.624 281 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 281 Y C -0.539 175.383 175.900 0.036 0.000 1.155 281 Y CA -0.544 57.588 58.100 0.053 0.000 1.046 281 Y CB 1.486 39.990 38.460 0.073 0.000 1.316 281 Y HN 0.716 nan 8.280 nan 0.000 0.457 282 T N -0.223 114.363 114.554 0.053 0.000 2.908 282 T HA 0.978 5.328 4.350 0.001 0.000 0.290 282 T C -0.686 174.106 174.700 0.154 0.000 1.034 282 T CA -0.293 61.754 62.100 -0.089 0.000 1.010 282 T CB 1.766 70.377 68.868 -0.428 0.000 1.068 282 T HN 1.660 nan 8.240 nan 0.000 0.481 283 A N 0.457 123.401 122.820 0.207 0.000 2.594 283 A HA 0.816 5.136 4.320 0.001 0.000 0.295 283 A C 0.888 178.581 177.584 0.181 0.000 1.071 283 A CA -0.454 51.713 52.037 0.217 0.000 0.685 283 A CB 0.982 20.135 19.000 0.254 0.000 1.285 283 A HN 1.235 nan 8.150 nan 0.000 0.405 284 G N -0.231 108.654 108.800 0.142 0.000 2.511 284 G HA2 0.341 4.301 3.960 0.001 0.000 0.217 284 G HA3 0.341 4.301 3.960 0.001 0.000 0.217 284 G C 0.695 175.670 174.900 0.125 0.000 1.133 284 G CA 1.220 46.395 45.100 0.126 0.000 0.792 284 G HN 1.695 nan 8.290 nan 0.000 0.539 285 V N -1.172 118.826 119.914 0.141 0.000 2.785 285 V HA 0.611 4.732 4.120 0.001 0.000 0.300 285 V C 0.224 176.433 176.094 0.192 0.000 1.062 285 V CA -1.334 61.052 62.300 0.144 0.000 1.029 285 V CB 1.719 33.623 31.823 0.135 0.000 1.024 285 V HN -0.120 nan 8.190 nan 0.000 0.477 286 V N 5.351 125.374 119.914 0.182 0.000 2.432 286 V HA 0.420 4.540 4.120 0.001 0.000 0.271 286 V C 0.181 176.378 176.094 0.171 0.000 1.046 286 V CA 0.094 62.516 62.300 0.203 0.000 0.945 286 V CB 0.338 32.259 31.823 0.165 0.000 0.992 286 V HN 0.740 nan 8.190 nan 0.000 0.471 287 L N 6.391 127.635 121.223 0.035 0.000 2.309 287 L HA 0.601 4.941 4.340 0.001 0.000 0.261 287 L C -2.665 173.954 176.870 -0.417 0.000 1.021 287 L CA -2.352 52.210 54.840 -0.462 0.000 0.823 287 L CB 2.462 43.936 42.059 -0.975 0.000 1.366 287 L HN 0.333 nan 8.230 nan 0.000 0.423 288 P HA 0.147 nan 4.420 nan 0.000 0.271 288 P C -1.324 175.830 177.300 -0.243 0.000 1.233 288 P CA -0.104 62.783 63.100 -0.355 0.000 0.764 288 P CB 0.546 32.037 31.700 -0.349 0.000 0.825 289 K N 4.771 125.171 120.400 0.001 0.000 2.482 289 K HA 0.458 4.778 4.320 0.001 0.000 0.251 289 K C -2.998 173.652 176.600 0.084 0.000 0.936 289 K CA -2.466 53.847 56.287 0.043 0.000 0.791 289 K CB 1.882 34.375 32.500 -0.011 0.000 1.213 289 K HN 0.114 nan 8.250 nan 0.000 0.428 290 P HA -0.041 nan 4.420 nan 0.000 0.268 290 P C 0.248 177.435 177.300 -0.188 0.000 1.204 290 P CA -0.316 62.552 63.100 -0.387 0.000 0.768 290 P CB 1.039 32.520 31.700 -0.365 0.000 0.842 291 V N 2.373 122.175 119.914 -0.188 0.000 3.235 291 V HA 0.318 4.438 4.120 0.001 0.000 0.259 291 V C 0.662 176.714 176.094 -0.069 0.000 1.133 291 V CA 1.500 63.766 62.300 -0.057 0.000 1.128 291 V CB -0.504 31.327 31.823 0.014 0.000 0.757 291 V HN 0.769 nan 8.190 nan 0.000 0.469 292 G N -1.221 107.505 108.800 -0.123 0.000 2.732 292 G HA2 0.510 4.470 3.960 0.001 0.000 0.296 292 G HA3 0.510 4.470 3.960 0.001 0.000 0.296 292 G C -1.149 173.694 174.900 -0.095 0.000 1.448 292 G CA -0.235 44.794 45.100 -0.119 0.000 0.911 292 G HN -0.010 nan 8.290 nan 0.000 0.528 293 T N 0.585 115.095 114.554 -0.073 0.000 2.840 293 T HA 0.553 4.903 4.350 0.001 0.000 0.287 293 T C -0.418 174.271 174.700 -0.018 0.000 0.991 293 T CA -0.260 61.821 62.100 -0.032 0.000 0.964 293 T CB 0.922 69.772 68.868 -0.030 0.000 0.954 293 T HN 0.693 nan 8.240 nan 0.000 0.438 294 C N 3.003 122.317 119.300 0.023 0.000 2.595 294 C HA 0.770 5.230 4.460 0.001 0.000 0.338 294 C C -0.042 174.965 174.990 0.028 0.000 1.219 294 C CA -1.161 57.859 59.018 0.004 0.000 1.811 294 C CB 1.256 28.993 27.740 -0.006 0.000 2.313 294 C HN 0.713 nan 8.230 nan 0.000 0.499 295 R N 0.617 121.154 120.500 0.062 0.000 2.599 295 R HA 0.421 4.761 4.340 0.001 0.000 0.295 295 R C -1.452 174.963 176.300 0.192 0.000 0.963 295 R CA -0.515 55.660 56.100 0.125 0.000 0.883 295 R CB 1.115 31.518 30.300 0.172 0.000 1.171 295 R HN 0.698 nan 8.270 nan 0.000 0.450 296 Y N 0.965 121.395 120.300 0.217 0.000 2.309 296 Y HA 0.157 4.708 4.550 0.001 0.000 0.327 296 Y C -0.079 175.971 175.900 0.250 0.000 1.172 296 Y CA 0.478 58.748 58.100 0.284 0.000 1.280 296 Y CB 0.777 39.396 38.460 0.265 0.000 1.234 296 Y HN 0.430 nan 8.280 nan 0.000 0.512 297 W N 3.348 124.852 121.300 0.341 0.000 2.781 297 W HA 0.424 5.085 4.660 0.001 0.000 0.345 297 W C -0.739 176.012 176.519 0.387 0.000 1.085 297 W CA -0.744 56.734 57.345 0.222 0.000 1.198 297 W CB 1.035 30.574 29.460 0.131 0.000 1.423 297 W HN 0.455 nan 8.180 nan 0.000 0.532 298 H N 0.820 120.228 119.070 0.562 0.000 2.637 298 H HA 0.634 5.191 4.556 0.001 0.000 0.363 298 H C -0.944 174.435 175.328 0.086 0.000 1.131 298 H CA -1.154 55.087 56.048 0.323 0.000 1.183 298 H CB 2.035 31.945 29.762 0.248 0.000 1.637 298 H HN 0.214 nan 8.280 nan 0.000 0.531 299 R N 2.241 122.630 120.500 -0.184 0.000 2.337 299 R HA 0.160 4.500 4.340 0.001 0.000 0.319 299 R C -0.582 175.494 176.300 -0.373 0.000 0.954 299 R CA -0.477 55.280 56.100 -0.573 0.000 0.840 299 R CB 1.606 31.072 30.300 -1.389 0.000 1.164 299 R HN 0.785 nan 8.270 nan 0.000 0.472 300 S N 3.982 119.391 115.700 -0.485 0.000 2.525 300 S HA 0.112 4.583 4.470 0.001 0.000 0.285 300 S C 1.349 175.684 174.600 -0.442 0.000 1.283 300 S CA -0.093 57.768 58.200 -0.565 0.000 1.072 300 S CB 0.327 62.908 63.200 -1.032 0.000 0.867 300 S HN 0.636 nan 8.310 nan 0.000 0.492 301 L N 3.733 124.793 121.223 -0.271 0.000 2.445 301 L HA 0.358 4.699 4.340 0.001 0.000 0.207 301 L C 0.889 177.694 176.870 -0.108 0.000 1.053 301 L CA -0.010 54.734 54.840 -0.160 0.000 0.841 301 L CB -0.101 41.893 42.059 -0.109 0.000 1.074 301 L HN 0.499 nan 8.230 nan 0.000 0.479 302 N N 0.645 119.272 118.700 -0.123 0.000 2.918 302 N HA 0.175 4.915 4.740 0.001 0.000 0.270 302 N C -1.952 173.508 175.510 -0.084 0.000 1.536 302 N CA -2.122 50.880 53.050 -0.080 0.000 0.877 302 N CB 0.941 39.384 38.487 -0.073 0.000 1.190 302 N HN -0.094 nan 8.380 nan 0.000 0.492 303 P HA -0.173 nan 4.420 nan 0.000 0.218 303 P C 1.338 178.642 177.300 0.006 0.000 1.148 303 P CA 0.845 63.923 63.100 -0.037 0.000 0.822 303 P CB 0.650 32.390 31.700 0.067 0.000 0.784 304 R N 0.830 121.337 120.500 0.012 0.000 2.083 304 R HA -0.152 4.188 4.340 0.001 0.000 0.237 304 R C 2.496 178.804 176.300 0.014 0.000 1.137 304 R CA 1.919 58.031 56.100 0.019 0.000 0.951 304 R CB -0.427 29.882 30.300 0.015 0.000 0.851 304 R HN 0.029 nan 8.270 nan 0.000 0.434 305 K N 0.290 120.687 120.400 -0.005 0.000 2.057 305 K HA -0.086 4.235 4.320 0.001 0.000 0.206 305 K C 2.069 178.673 176.600 0.007 0.000 1.050 305 K CA 1.222 57.506 56.287 -0.005 0.000 0.935 305 K CB -0.041 32.440 32.500 -0.031 0.000 0.715 305 K HN 0.210 nan 8.250 nan 0.000 0.439 306 L N 0.767 121.978 121.223 -0.020 0.000 2.083 306 L HA -0.175 4.165 4.340 0.001 0.000 0.209 306 L C 2.336 179.277 176.870 0.117 0.000 1.083 306 L CA 1.043 55.896 54.840 0.022 0.000 0.752 306 L CB -0.338 41.715 42.059 -0.009 0.000 0.899 306 L HN 0.224 nan 8.230 nan 0.000 0.433 307 I N -0.385 120.233 120.570 0.079 0.000 2.286 307 I HA -0.251 3.919 4.170 0.001 0.000 0.245 307 I C 2.644 178.818 176.117 0.095 0.000 1.104 307 I CA 1.058 62.412 61.300 0.091 0.000 1.397 307 I CB -0.219 37.823 38.000 0.070 0.000 1.072 307 I HN 0.294 nan 8.210 nan 0.000 0.417 308 E N 1.029 121.274 120.200 0.074 0.000 2.058 308 E HA -0.229 4.122 4.350 0.001 0.000 0.194 308 E C 1.950 178.602 176.600 0.087 0.000 0.997 308 E CA 2.192 58.631 56.400 0.065 0.000 0.801 308 E CB 0.075 29.803 29.700 0.046 0.000 0.746 308 E HN 0.413 nan 8.360 nan 0.000 0.450 309 V N -0.605 119.390 119.914 0.135 0.000 3.646 309 V HA 0.055 4.175 4.120 0.001 0.000 0.277 309 V C 0.312 176.593 176.094 0.312 0.000 1.274 309 V CA 0.487 62.915 62.300 0.213 0.000 1.164 309 V CB -0.535 31.466 31.823 0.297 0.000 0.926 309 V HN 0.318 nan 8.190 nan 0.000 0.442 310 K N -1.343 119.199 120.400 0.237 0.000 3.016 310 K HA -0.345 3.975 4.320 0.001 0.000 0.262 310 K C 0.474 177.279 176.600 0.341 0.000 1.043 310 K CA 1.617 58.039 56.287 0.224 0.000 0.761 310 K CB -3.104 29.474 32.500 0.129 0.000 1.230 310 K HN 0.600 nan 8.250 nan 0.000 0.485 311 F N 1.492 121.592 119.950 0.249 0.000 2.186 311 F HA -0.062 4.465 4.527 0.000 0.000 0.299 311 F C 0.895 176.669 175.800 -0.043 0.000 1.090 311 F CA 1.129 59.161 58.000 0.054 0.000 1.307 311 F CB 0.411 39.221 39.000 -0.316 0.000 1.019 311 F HN 0.143 nan 8.300 nan 0.000 0.489 312 S N -1.652 114.119 115.700 0.119 0.000 2.677 312 S HA 0.467 4.937 4.470 0.001 0.000 0.304 312 S C -1.447 173.194 174.600 0.070 0.000 1.108 312 S CA -0.497 57.697 58.200 -0.010 0.000 0.944 312 S CB 1.548 64.756 63.200 0.013 0.000 1.127 312 S HN 0.427 nan 8.310 nan 0.000 0.511 313 H N -1.481 117.606 119.070 0.028 0.000 2.747 313 H HA 0.659 5.215 4.556 0.001 0.000 0.371 313 H C -1.091 174.269 175.328 0.054 0.000 1.161 313 H CA -1.068 55.002 56.048 0.037 0.000 1.167 313 H CB 0.246 30.018 29.762 0.018 0.000 1.732 313 H HN 0.389 nan 8.280 nan 0.000 0.544 314 L N 2.673 123.987 121.223 0.152 0.000 2.477 314 L HA 0.117 4.457 4.340 0.001 0.000 0.272 314 L C 0.092 177.068 176.870 0.177 0.000 1.157 314 L CA -0.051 54.854 54.840 0.110 0.000 0.889 314 L CB 0.547 42.663 42.059 0.095 0.000 1.158 314 L HN 0.721 nan 8.230 nan 0.000 0.473 315 S N 3.835 119.588 115.700 0.089 0.000 2.579 315 S HA 0.177 4.648 4.470 0.001 0.000 0.275 315 S C 0.380 175.041 174.600 0.101 0.000 1.345 315 S CA -0.594 57.675 58.200 0.115 0.000 1.031 315 S CB 0.539 63.770 63.200 0.051 0.000 0.892 315 S HN 0.498 nan 8.310 nan 0.000 0.529 316 R N 2.183 122.743 120.500 0.099 0.000 2.537 316 R HA -0.037 4.303 4.340 0.001 0.000 0.281 316 R C 0.269 176.594 176.300 0.041 0.000 0.988 316 R CA 0.334 56.471 56.100 0.061 0.000 1.077 316 R CB -0.126 30.203 30.300 0.049 0.000 0.932 316 R HN 0.671 nan 8.270 nan 0.000 0.409 317 N N 1.168 119.887 118.700 0.031 0.000 2.741 317 N HA -0.248 4.493 4.740 0.001 0.000 0.251 317 N C -0.781 174.738 175.510 0.016 0.000 1.112 317 N CA 1.304 54.366 53.050 0.020 0.000 0.750 317 N CB -0.819 37.677 38.487 0.015 0.000 1.119 317 N HN 0.598 nan 8.380 nan 0.000 0.561 318 M N 0.955 120.569 119.600 0.022 0.000 2.263 318 M HA 0.215 4.695 4.480 0.001 0.000 0.295 318 M C 0.245 176.558 176.300 0.023 0.000 1.028 318 M CA -0.402 54.907 55.300 0.015 0.000 0.921 318 M CB 1.550 34.157 32.600 0.011 0.000 1.601 318 M HN 0.184 nan 8.290 nan 0.000 0.440 319 T N 1.146 115.710 114.554 0.016 0.000 2.816 319 T HA 0.238 4.589 4.350 0.001 0.000 0.282 319 T C 0.800 175.515 174.700 0.025 0.000 0.993 319 T CA -0.708 61.404 62.100 0.020 0.000 0.994 319 T CB 0.913 69.789 68.868 0.014 0.000 1.025 319 T HN 0.829 nan 8.240 nan 0.000 0.529 320 M N 0.644 120.261 119.600 0.029 0.000 2.159 320 M HA -0.056 4.424 4.480 0.001 0.000 0.263 320 M C 2.184 178.501 176.300 0.029 0.000 1.063 320 M CA 1.728 57.050 55.300 0.035 0.000 1.110 320 M CB -1.143 31.477 32.600 0.033 0.000 1.374 320 M HN 0.743 nan 8.290 nan 0.000 0.411 321 Q N -0.419 119.392 119.800 0.019 0.000 2.084 321 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 321 Q C 2.288 178.290 176.000 0.005 0.000 0.978 321 Q CA 2.105 57.915 55.803 0.012 0.000 0.844 321 Q CB -0.491 28.252 28.738 0.007 0.000 0.898 321 Q HN 0.612 nan 8.270 nan 0.000 0.426 322 R N -0.428 120.071 120.500 -0.001 0.000 2.115 322 R HA -0.069 4.271 4.340 0.001 0.000 0.226 322 R C 1.728 178.008 176.300 -0.033 0.000 1.100 322 R CA 1.571 57.660 56.100 -0.019 0.000 0.980 322 R CB -0.091 30.196 30.300 -0.021 0.000 0.875 322 R HN 0.226 nan 8.270 nan 0.000 0.445 323 T N 0.893 115.445 114.554 -0.003 0.000 2.737 323 T HA -0.121 4.229 4.350 0.001 0.000 0.265 323 T C 1.768 176.510 174.700 0.071 0.000 1.038 323 T CA 1.633 63.747 62.100 0.023 0.000 1.144 323 T CB -0.082 68.842 68.868 0.094 0.000 0.866 323 T HN 0.236 nan 8.240 nan 0.000 0.434 324 M N 0.702 120.344 119.600 0.069 0.000 2.159 324 M HA -0.068 4.412 4.480 0.001 0.000 0.263 324 M C 2.429 178.752 176.300 0.039 0.000 1.063 324 M CA 1.398 56.743 55.300 0.075 0.000 1.110 324 M CB -0.320 32.308 32.600 0.046 0.000 1.374 324 M HN 0.134 nan 8.290 nan 0.000 0.411 325 K N 0.891 121.290 120.400 -0.002 0.000 2.026 325 K HA -0.204 4.116 4.320 0.001 0.000 0.208 325 K C 1.945 178.507 176.600 -0.063 0.000 1.048 325 K CA 1.317 57.588 56.287 -0.026 0.000 0.929 325 K CB -0.226 32.255 32.500 -0.031 0.000 0.713 325 K HN 0.168 nan 8.250 nan 0.000 0.439 326 L N 0.467 121.608 121.223 -0.137 0.000 2.042 326 L HA -0.184 4.157 4.340 0.001 0.000 0.210 326 L C 1.538 178.232 176.870 -0.293 0.000 1.076 326 L CA 1.757 56.429 54.840 -0.280 0.000 0.749 326 L CB -0.367 41.401 42.059 -0.485 0.000 0.893 326 L HN 0.237 nan 8.230 nan 0.000 0.432 327 Y N -0.775 119.508 120.300 -0.028 0.000 2.466 327 Y HA 0.250 4.801 4.550 0.001 0.000 0.272 327 Y C 1.207 177.076 175.900 -0.051 0.000 1.169 327 Y CA -0.418 57.656 58.100 -0.044 0.000 1.285 327 Y CB -0.385 38.049 38.460 -0.045 0.000 1.078 327 Y HN 0.110 nan 8.280 nan 0.000 0.523 328 R N 1.235 121.777 120.500 0.070 0.000 2.570 328 R HA 0.271 4.611 4.340 0.001 0.000 0.277 328 R C -1.002 175.302 176.300 0.007 0.000 1.039 328 R CA 0.224 56.342 56.100 0.030 0.000 1.065 328 R CB 0.146 30.451 30.300 0.009 0.000 0.964 328 R HN 0.189 nan 8.270 nan 0.000 0.428 329 L N 5.152 126.370 121.223 -0.009 0.000 2.323 329 L HA 0.543 4.883 4.340 0.001 0.000 0.265 329 L C -1.874 174.978 176.870 -0.030 0.000 1.012 329 L CA -2.502 52.320 54.840 -0.030 0.000 0.820 329 L CB 1.882 43.909 42.059 -0.054 0.000 1.334 329 L HN 0.626 nan 8.230 nan 0.000 0.427 330 P HA 0.047 nan 4.420 nan 0.000 0.268 330 P C -0.036 177.246 177.300 -0.031 0.000 1.208 330 P CA -0.106 62.975 63.100 -0.032 0.000 0.777 330 P CB 0.570 32.247 31.700 -0.037 0.000 0.875 331 E N -0.566 119.621 120.200 -0.022 0.000 2.216 331 E HA -0.022 4.328 4.350 0.001 0.000 0.192 331 E C 0.347 176.937 176.600 -0.017 0.000 0.988 331 E CA 0.896 57.287 56.400 -0.016 0.000 0.834 331 E CB 0.051 29.746 29.700 -0.008 0.000 0.772 331 E HN 0.625 nan 8.360 nan 0.000 0.479 332 T N -0.499 114.043 114.554 -0.021 0.000 2.906 332 T HA 0.398 4.748 4.350 0.001 0.000 0.295 332 T C -2.812 171.866 174.700 -0.036 0.000 1.061 332 T CA -2.275 59.813 62.100 -0.021 0.000 1.000 332 T CB 2.129 70.994 68.868 -0.006 0.000 1.103 332 T HN -0.248 nan 8.240 nan 0.000 0.486 333 P HA 0.217 nan 4.420 nan 0.000 0.272 333 P C 0.213 177.492 177.300 -0.036 0.000 1.223 333 P CA -0.547 62.516 63.100 -0.061 0.000 0.784 333 P CB 1.138 32.788 31.700 -0.084 0.000 0.923 334 K N -0.439 119.938 120.400 -0.039 0.000 2.334 334 K HA 0.099 4.419 4.320 0.001 0.000 0.195 334 K C 0.204 176.796 176.600 -0.015 0.000 1.045 334 K CA 0.152 56.424 56.287 -0.025 0.000 1.004 334 K CB -0.507 31.975 32.500 -0.029 0.000 0.837 334 K HN 0.187 nan 8.250 nan 0.000 0.510 335 T N 2.762 117.306 114.554 -0.016 0.000 2.817 335 T HA 0.244 4.594 4.350 0.001 0.000 0.295 335 T C 0.085 174.794 174.700 0.016 0.000 0.958 335 T CA -0.157 61.941 62.100 -0.002 0.000 1.157 335 T CB 0.949 69.816 68.868 -0.001 0.000 0.898 335 T HN 0.359 nan 8.240 nan 0.000 0.536 336 A N 3.004 125.834 122.820 0.017 0.000 2.548 336 A HA 0.496 4.816 4.320 0.001 0.000 0.247 336 A C 1.602 179.208 177.584 0.038 0.000 1.067 336 A CA 0.166 52.218 52.037 0.025 0.000 0.757 336 A CB -0.748 18.264 19.000 0.020 0.000 0.996 336 A HN 1.626 nan 8.150 nan 0.000 0.504 337 G N 0.862 109.689 108.800 0.045 0.000 2.148 337 G HA2 -0.150 3.810 3.960 0.001 0.000 0.254 337 G HA3 -0.150 3.810 3.960 0.001 0.000 0.254 337 G C 0.059 175.008 174.900 0.081 0.000 0.981 337 G CA 0.310 45.444 45.100 0.056 0.000 0.670 337 G HN 1.391 nan 8.290 nan 0.000 0.528 338 L N 1.240 122.519 121.223 0.094 0.000 2.410 338 L HA 0.741 5.082 4.340 0.001 0.000 0.273 338 L C 0.746 177.740 176.870 0.207 0.000 1.144 338 L CA 0.124 55.054 54.840 0.150 0.000 0.863 338 L CB 0.341 42.471 42.059 0.118 0.000 1.140 338 L HN 0.578 nan 8.230 nan 0.000 0.463 339 R N 3.272 123.928 120.500 0.261 0.000 2.692 339 R HA 0.658 4.999 4.340 0.001 0.000 0.269 339 R C -2.935 173.392 176.300 0.045 0.000 1.030 339 R CA -1.991 54.234 56.100 0.207 0.000 0.882 339 R CB 0.469 30.820 30.300 0.085 0.000 1.250 339 R HN 0.224 nan 8.270 nan 0.000 0.465 340 P HA -0.073 nan 4.420 nan 0.000 0.266 340 P C -0.337 176.762 177.300 -0.335 0.000 1.195 340 P CA -0.081 62.597 63.100 -0.703 0.000 0.768 340 P CB 0.499 31.829 31.700 -0.616 0.000 0.838 341 M N 2.776 122.180 119.600 -0.327 0.000 2.248 341 M HA 0.031 4.511 4.480 0.001 0.000 0.345 341 M C -0.040 176.149 176.300 -0.186 0.000 1.243 341 M CA 1.125 56.315 55.300 -0.184 0.000 1.090 341 M CB 0.141 32.650 32.600 -0.153 0.000 1.683 341 M HN 0.370 nan 8.290 nan 0.000 0.450 342 E N 2.073 122.248 120.200 -0.041 0.000 2.355 342 E HA 0.290 4.640 4.350 0.001 0.000 0.261 342 E C 0.544 177.276 176.600 0.219 0.000 0.943 342 E CA -0.826 55.618 56.400 0.074 0.000 0.806 342 E CB 1.426 31.151 29.700 0.040 0.000 1.286 342 E HN 0.663 nan 8.360 nan 0.000 0.424 343 T N 0.951 115.680 114.554 0.291 0.000 2.699 343 T HA -0.231 4.119 4.350 0.001 0.000 0.268 343 T C 1.600 176.339 174.700 0.065 0.000 1.036 343 T CA 1.978 64.159 62.100 0.134 0.000 1.147 343 T CB -0.245 68.633 68.868 0.016 0.000 0.862 343 T HN 0.493 nan 8.240 nan 0.000 0.446 344 K N 1.070 121.503 120.400 0.055 0.000 2.360 344 K HA -0.111 4.210 4.320 0.001 0.000 0.201 344 K C 1.084 177.703 176.600 0.031 0.000 1.046 344 K CA 1.547 57.854 56.287 0.033 0.000 0.945 344 K CB -0.048 32.468 32.500 0.027 0.000 0.750 344 K HN 0.231 nan 8.250 nan 0.000 0.464 345 D N 0.990 121.412 120.400 0.038 0.000 2.349 345 D HA 0.079 4.720 4.640 0.001 0.000 0.215 345 D C 1.779 178.084 176.300 0.008 0.000 1.016 345 D CA 0.278 54.289 54.000 0.017 0.000 0.870 345 D CB 0.037 40.837 40.800 -0.001 0.000 0.917 345 D HN 0.272 nan 8.370 nan 0.000 0.524 346 I N 1.668 122.258 120.570 0.033 0.000 2.151 346 I HA -0.228 3.942 4.170 0.001 0.000 0.243 346 I C -0.578 175.564 176.117 0.042 0.000 1.080 346 I CA 1.402 62.724 61.300 0.036 0.000 1.339 346 I CB -1.294 36.729 38.000 0.039 0.000 1.039 346 I HN 0.004 nan 8.210 nan 0.000 0.409 347 P HA -0.156 nan 4.420 nan 0.000 0.215 347 P C 1.999 179.357 177.300 0.096 0.000 1.157 347 P CA 1.168 64.317 63.100 0.081 0.000 0.863 347 P CB 0.013 31.746 31.700 0.055 0.000 0.787 348 V N -0.461 119.482 119.914 0.050 0.000 2.453 348 V HA -0.158 3.962 4.120 0.001 0.000 0.247 348 V C 2.176 178.283 176.094 0.021 0.000 1.048 348 V CA 1.582 63.906 62.300 0.040 0.000 1.049 348 V CB -0.861 30.983 31.823 0.035 0.000 0.672 348 V HN -0.116 nan 8.190 nan 0.000 0.457 349 V N 0.504 120.387 119.914 -0.053 0.000 2.343 349 V HA -0.300 3.820 4.120 0.001 0.000 0.247 349 V C 2.455 178.481 176.094 -0.113 0.000 1.051 349 V CA 2.550 64.706 62.300 -0.239 0.000 1.036 349 V CB -1.022 30.474 31.823 -0.545 0.000 0.654 349 V HN 0.792 nan 8.190 nan 0.000 0.451 350 H N -0.064 118.948 119.070 -0.096 0.000 2.319 350 H HA -0.241 4.316 4.556 0.000 0.000 0.299 350 H C 2.433 177.777 175.328 0.026 0.000 1.092 350 H CA 2.308 58.346 56.048 -0.016 0.000 1.302 350 H CB 0.121 29.895 29.762 0.020 0.000 1.373 350 H HN 0.517 nan 8.280 nan 0.000 0.497 351 Q N 0.439 120.190 119.800 -0.080 0.000 2.061 351 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 351 Q C 2.749 178.721 176.000 -0.048 0.000 0.984 351 Q CA 1.622 57.360 55.803 -0.107 0.000 0.846 351 Q CB 0.040 28.774 28.738 -0.007 0.000 0.902 351 Q HN 0.506 nan 8.270 nan 0.000 0.421 352 L N 0.240 121.484 121.223 0.035 0.000 2.017 352 L HA -0.219 4.121 4.340 0.001 0.000 0.208 352 L C 2.512 179.454 176.870 0.121 0.000 1.073 352 L CA 0.712 55.608 54.840 0.094 0.000 0.745 352 L CB -0.469 41.702 42.059 0.187 0.000 0.894 352 L HN 0.327 nan 8.230 nan 0.000 0.432 353 L N -0.675 120.646 121.223 0.162 0.000 2.017 353 L HA -0.194 4.146 4.340 0.001 0.000 0.208 353 L C 2.469 179.395 176.870 0.094 0.000 1.073 353 L CA 2.098 57.033 54.840 0.159 0.000 0.745 353 L CB -0.709 41.418 42.059 0.112 0.000 0.894 353 L HN 0.167 nan 8.230 nan 0.000 0.432 354 T N -0.573 113.964 114.554 -0.030 0.000 2.708 354 T HA -0.239 4.111 4.350 0.001 0.000 0.266 354 T C 2.012 176.708 174.700 -0.005 0.000 1.037 354 T CA 1.767 63.834 62.100 -0.054 0.000 1.146 354 T CB -0.293 68.453 68.868 -0.202 0.000 0.865 354 T HN 0.344 nan 8.240 nan 0.000 0.435 355 R N -0.503 119.994 120.500 -0.005 0.000 2.075 355 R HA -0.099 4.242 4.340 0.001 0.000 0.232 355 R C 2.325 178.620 176.300 -0.008 0.000 1.126 355 R CA 1.170 57.265 56.100 -0.009 0.000 0.963 355 R CB -0.420 29.874 30.300 -0.009 0.000 0.858 355 R HN 0.460 nan 8.270 nan 0.000 0.435 356 Y N 0.970 121.225 120.300 -0.074 0.000 2.224 356 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 356 Y C 1.689 177.549 175.900 -0.067 0.000 1.146 356 Y CA 1.549 59.595 58.100 -0.090 0.000 1.182 356 Y CB -0.064 38.361 38.460 -0.058 0.000 0.983 356 Y HN 0.047 nan 8.280 nan 0.000 0.524 357 L N -0.064 121.190 121.223 0.052 0.000 2.376 357 L HA -0.154 4.186 4.340 0.001 0.000 0.219 357 L C 2.151 178.951 176.870 -0.117 0.000 1.133 357 L CA 0.881 55.786 54.840 0.110 0.000 0.816 357 L CB -0.410 41.775 42.059 0.209 0.000 0.933 357 L HN 0.143 nan 8.230 nan 0.000 0.449 358 K N 0.508 120.793 120.400 -0.190 0.000 2.152 358 K HA -0.246 4.074 4.320 0.001 0.000 0.206 358 K C 2.063 178.439 176.600 -0.373 0.000 1.048 358 K CA 1.662 57.830 56.287 -0.199 0.000 0.933 358 K CB -0.123 32.297 32.500 -0.134 0.000 0.721 358 K HN 0.525 nan 8.250 nan 0.000 0.447 359 Q N -0.009 119.392 119.800 -0.665 0.000 2.436 359 Q HA -0.045 4.295 4.340 0.001 0.000 0.209 359 Q C -0.096 175.357 176.000 -0.912 0.000 0.965 359 Q CA 0.564 55.879 55.803 -0.814 0.000 0.910 359 Q CB 0.010 28.146 28.738 -1.004 0.000 0.980 359 Q HN 0.053 nan 8.270 nan 0.000 0.491 360 F N -0.176 119.531 119.950 -0.405 0.000 2.457 360 F HA 0.328 4.855 4.527 0.000 0.000 0.330 360 F C 1.270 176.773 175.800 -0.495 0.000 1.069 360 F CA -1.064 56.663 58.000 -0.457 0.000 1.009 360 F CB 0.679 39.497 39.000 -0.304 0.000 1.276 360 F HN -0.061 nan 8.300 nan 0.000 0.492 361 H N 0.396 119.391 119.070 -0.125 0.000 2.648 361 H HA 0.301 4.857 4.556 0.001 0.000 0.265 361 H C -0.539 174.528 175.328 -0.437 0.000 0.961 361 H CA 0.335 56.141 56.048 -0.404 0.000 1.185 361 H CB 0.954 30.338 29.762 -0.629 0.000 1.449 361 H HN 0.205 nan 8.280 nan 0.000 0.523 362 L N 1.988 123.116 121.223 -0.159 0.000 2.457 362 L HA 0.401 4.741 4.340 0.001 0.000 0.266 362 L C -0.398 176.445 176.870 -0.046 0.000 0.979 362 L CA -0.288 54.479 54.840 -0.121 0.000 0.857 362 L CB 1.445 43.418 42.059 -0.143 0.000 1.213 362 L HN 0.131 nan 8.230 nan 0.000 0.418 363 T N 2.572 117.140 114.554 0.024 0.000 2.883 363 T HA 0.773 5.123 4.350 0.001 0.000 0.301 363 T C -3.154 171.615 174.700 0.114 0.000 1.158 363 T CA -1.831 60.324 62.100 0.092 0.000 1.007 363 T CB 2.196 71.140 68.868 0.127 0.000 1.186 363 T HN 0.384 nan 8.240 nan 0.000 0.499 364 P HA 0.474 nan 4.420 nan 0.000 0.281 364 P C -0.938 176.423 177.300 0.101 0.000 1.249 364 P CA -0.588 62.565 63.100 0.089 0.000 0.810 364 P CB 1.111 32.837 31.700 0.043 0.000 1.008 365 V N 3.692 123.670 119.914 0.107 0.000 2.326 365 V HA 0.319 4.440 4.120 0.001 0.000 0.281 365 V C 0.474 176.656 176.094 0.146 0.000 1.015 365 V CA -0.221 62.145 62.300 0.111 0.000 0.823 365 V CB 0.554 32.419 31.823 0.069 0.000 1.009 365 V HN 0.500 nan 8.190 nan 0.000 0.436 366 M N 3.693 123.411 119.600 0.197 0.000 2.300 366 M HA 0.445 4.926 4.480 0.001 0.000 0.348 366 M C 0.632 177.098 176.300 0.277 0.000 1.151 366 M CA -0.223 55.232 55.300 0.259 0.000 1.046 366 M CB 2.059 34.861 32.600 0.338 0.000 1.647 366 M HN 0.726 nan 8.290 nan 0.000 0.451 367 S N 1.245 117.040 115.700 0.160 0.000 2.608 367 S HA 0.058 4.529 4.470 0.001 0.000 0.261 367 S C 0.761 175.253 174.600 -0.180 0.000 1.314 367 S CA -0.411 57.794 58.200 0.010 0.000 0.992 367 S CB 1.037 64.241 63.200 0.007 0.000 0.935 367 S HN 0.866 nan 8.310 nan 0.000 0.564 368 Q N -0.002 119.526 119.800 -0.453 0.000 2.170 368 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 368 Q C 1.679 177.607 176.000 -0.120 0.000 0.976 368 Q CA 1.413 56.951 55.803 -0.442 0.000 0.858 368 Q CB -0.104 28.405 28.738 -0.383 0.000 0.907 368 Q HN 0.760 nan 8.270 nan 0.000 0.433 369 E N 0.626 120.782 120.200 -0.074 0.000 2.072 369 E HA -0.192 4.159 4.350 0.001 0.000 0.191 369 E C 1.755 178.375 176.600 0.034 0.000 0.985 369 E CA 1.167 57.555 56.400 -0.021 0.000 0.801 369 E CB -0.013 29.667 29.700 -0.032 0.000 0.750 369 E HN 0.527 nan 8.360 nan 0.000 0.452 370 E N 0.321 120.566 120.200 0.075 0.000 2.106 370 E HA -0.105 4.245 4.350 0.001 0.000 0.192 370 E C 2.209 179.005 176.600 0.327 0.000 0.984 370 E CA 0.775 57.276 56.400 0.168 0.000 0.806 370 E CB 0.092 29.964 29.700 0.287 0.000 0.750 370 E HN 0.005 nan 8.360 nan 0.000 0.458 371 V N 1.780 121.899 119.914 0.341 0.000 2.343 371 V HA -0.248 3.872 4.120 0.001 0.000 0.247 371 V C 2.461 178.828 176.094 0.454 0.000 1.051 371 V CA 1.755 64.361 62.300 0.510 0.000 1.036 371 V CB -0.436 31.596 31.823 0.349 0.000 0.654 371 V HN 0.301 nan 8.190 nan 0.000 0.451 372 E N 0.315 120.659 120.200 0.240 0.000 2.038 372 E HA -0.316 4.035 4.350 0.001 0.000 0.195 372 E C 2.191 178.916 176.600 0.209 0.000 1.000 372 E CA 2.367 58.878 56.400 0.185 0.000 0.803 372 E CB -0.336 29.392 29.700 0.046 0.000 0.750 372 E HN 0.793 nan 8.360 nan 0.000 0.448 373 H N -1.145 117.935 119.070 0.016 0.000 2.319 373 H HA -0.133 4.423 4.556 0.001 0.000 0.299 373 H C 1.891 177.230 175.328 0.017 0.000 1.092 373 H CA 2.615 58.581 56.048 -0.136 0.000 1.302 373 H CB -0.541 28.913 29.762 -0.515 0.000 1.373 373 H HN 0.199 nan 8.280 nan 0.000 0.497 374 W N -1.341 120.111 121.300 0.253 0.000 2.584 374 W HA 0.044 4.704 4.660 0.000 0.000 0.264 374 W C 1.133 177.688 176.519 0.060 0.000 1.264 374 W CA 0.080 57.506 57.345 0.135 0.000 1.306 374 W CB 0.160 29.611 29.460 -0.016 0.000 1.110 374 W HN 0.158 nan 8.180 nan 0.000 0.606 375 F N -3.575 116.708 119.950 0.555 0.000 2.711 375 F HA 0.195 4.723 4.527 0.000 0.000 0.296 375 F C 0.668 176.569 175.800 0.168 0.000 1.096 375 F CA -0.838 57.384 58.000 0.369 0.000 1.280 375 F CB -0.946 38.187 39.000 0.221 0.000 1.060 375 F HN -0.387 nan 8.300 nan 0.000 0.608 376 Y N 4.699 125.115 120.300 0.194 0.000 2.721 376 Y HA 0.127 4.677 4.550 0.001 0.000 0.329 376 Y C -2.338 173.534 175.900 -0.047 0.000 1.211 376 Y CA -3.027 55.101 58.100 0.045 0.000 1.512 376 Y CB 0.025 38.495 38.460 0.016 0.000 1.249 376 Y HN -0.164 nan 8.280 nan 0.000 0.549 377 P HA 0.051 nan 4.420 nan 0.000 0.267 377 P C -1.404 175.686 177.300 -0.351 0.000 1.205 377 P CA 0.360 63.196 63.100 -0.441 0.000 0.765 377 P CB 0.446 31.845 31.700 -0.502 0.000 0.828 378 Q N 1.952 121.579 119.800 -0.288 0.000 2.290 378 Q HA 0.199 4.539 4.340 0.001 0.000 0.269 378 Q C -0.443 175.443 176.000 -0.190 0.000 1.016 378 Q CA -0.846 54.822 55.803 -0.226 0.000 0.754 378 Q CB 1.844 30.408 28.738 -0.291 0.000 1.247 378 Q HN 0.383 nan 8.270 nan 0.000 0.451 379 E N 2.684 122.815 120.200 -0.116 0.000 2.529 379 E HA -0.100 4.250 4.350 0.001 0.000 0.259 379 E C 0.154 176.731 176.600 -0.039 0.000 0.966 379 E CA 0.603 56.968 56.400 -0.059 0.000 0.937 379 E CB 0.245 29.922 29.700 -0.038 0.000 0.923 379 E HN 0.578 nan 8.360 nan 0.000 0.468 380 N N 1.823 120.533 118.700 0.017 0.000 2.800 380 N HA -0.238 4.503 4.740 0.001 0.000 0.250 380 N C 0.515 176.078 175.510 0.088 0.000 1.078 380 N CA 1.288 54.374 53.050 0.060 0.000 0.804 380 N CB -1.158 37.344 38.487 0.024 0.000 1.135 380 N HN 0.485 nan 8.380 nan 0.000 0.565 381 I N -1.459 119.092 120.570 -0.031 0.000 3.685 381 I HA 0.283 4.454 4.170 0.001 0.000 0.258 381 I C -0.016 175.851 176.117 -0.416 0.000 1.135 381 I CA -0.092 61.091 61.300 -0.195 0.000 1.436 381 I CB 0.574 38.262 38.000 -0.521 0.000 1.670 381 I HN 0.028 nan 8.210 nan 0.000 0.424 382 I N 0.694 120.952 120.570 -0.520 0.000 2.607 382 I HA 0.417 4.588 4.170 0.001 0.000 0.290 382 I C -1.941 173.998 176.117 -0.296 0.000 1.129 382 I CA -0.201 60.805 61.300 -0.491 0.000 1.042 382 I CB 1.958 39.464 38.000 -0.823 0.000 1.242 382 I HN 0.013 nan 8.210 nan 0.000 0.421 383 D N 5.528 125.748 120.400 -0.299 0.000 2.375 383 D HA 0.557 5.198 4.640 0.001 0.000 0.247 383 D C -1.133 175.047 176.300 -0.199 0.000 1.061 383 D CA -0.194 53.603 54.000 -0.338 0.000 0.834 383 D CB 2.285 42.733 40.800 -0.587 0.000 1.247 383 D HN 0.490 nan 8.370 nan 0.000 0.489 384 T N 1.951 116.449 114.554 -0.093 0.000 2.928 384 T HA 0.440 4.790 4.350 0.001 0.000 0.296 384 T C -0.697 173.990 174.700 -0.022 0.000 1.000 384 T CA -0.493 61.680 62.100 0.123 0.000 0.989 384 T CB 0.764 69.740 68.868 0.180 0.000 1.005 384 T HN 0.116 nan 8.240 nan 0.000 0.442 385 F N 2.180 122.196 119.950 0.109 0.000 2.520 385 F HA 0.645 5.172 4.527 0.001 0.000 0.322 385 F C 0.377 176.269 175.800 0.153 0.000 1.103 385 F CA -1.090 56.970 58.000 0.100 0.000 0.926 385 F CB 1.778 40.842 39.000 0.106 0.000 1.154 385 F HN 0.396 nan 8.300 nan 0.000 0.453 386 V N 0.927 120.983 119.914 0.237 0.000 2.850 386 V HA 0.737 4.857 4.120 0.001 0.000 0.315 386 V C -0.781 175.420 176.094 0.179 0.000 1.064 386 V CA -0.886 61.540 62.300 0.209 0.000 0.979 386 V CB 1.659 33.549 31.823 0.111 0.000 1.039 386 V HN 0.448 nan 8.190 nan 0.000 0.452 387 V N 3.098 123.102 119.914 0.150 0.000 2.333 387 V HA 0.416 4.536 4.120 0.001 0.000 0.274 387 V C 0.190 176.334 176.094 0.084 0.000 1.028 387 V CA -0.138 62.226 62.300 0.107 0.000 0.851 387 V CB 0.798 32.672 31.823 0.085 0.000 1.000 387 V HN 1.054 nan 8.190 nan 0.000 0.456 388 E N 5.065 125.308 120.200 0.071 0.000 2.109 388 E HA 0.286 4.636 4.350 0.001 0.000 0.278 388 E C -0.075 176.552 176.600 0.046 0.000 0.954 388 E CA -0.647 55.785 56.400 0.054 0.000 0.779 388 E CB 0.928 30.656 29.700 0.048 0.000 1.093 388 E HN 0.853 nan 8.360 nan 0.000 0.401 389 N N 3.233 121.957 118.700 0.040 0.000 2.322 389 N HA 0.068 4.808 4.740 0.001 0.000 0.270 389 N C 0.736 176.263 175.510 0.028 0.000 1.286 389 N CA 0.298 53.368 53.050 0.033 0.000 0.948 389 N CB 0.267 38.773 38.487 0.030 0.000 1.164 389 N HN 0.348 nan 8.380 nan 0.000 0.551 390 A N -1.048 121.786 122.820 0.024 0.000 2.125 390 A HA -0.127 4.193 4.320 0.001 0.000 0.219 390 A C 1.381 178.976 177.584 0.019 0.000 1.156 390 A CA 1.333 53.382 52.037 0.020 0.000 0.671 390 A CB -0.942 18.068 19.000 0.018 0.000 0.794 390 A HN 0.744 nan 8.150 nan 0.000 0.459 391 N N -1.164 117.548 118.700 0.020 0.000 2.273 391 N HA 0.287 5.027 4.740 0.001 0.000 0.231 391 N C 0.892 176.414 175.510 0.020 0.000 1.134 391 N CA 0.859 53.920 53.050 0.018 0.000 0.856 391 N CB 0.156 38.654 38.487 0.017 0.000 1.068 391 N HN 0.442 nan 8.380 nan 0.000 0.510 392 G N 0.165 108.978 108.800 0.023 0.000 2.168 392 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 392 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 392 G C -0.254 174.663 174.900 0.027 0.000 0.977 392 G CA 0.268 45.382 45.100 0.024 0.000 0.659 392 G HN 0.492 nan 8.290 nan 0.000 0.533 393 E N -0.155 120.063 120.200 0.028 0.000 2.200 393 E HA 0.478 4.828 4.350 0.001 0.000 0.283 393 E C 0.184 176.808 176.600 0.039 0.000 1.015 393 E CA -0.729 55.690 56.400 0.031 0.000 0.819 393 E CB 2.072 31.789 29.700 0.028 0.000 1.081 393 E HN 0.094 nan 8.360 nan 0.000 0.397 394 V N 3.678 123.618 119.914 0.044 0.000 2.427 394 V HA 0.041 4.162 4.120 0.001 0.000 0.268 394 V C 1.113 177.246 176.094 0.065 0.000 1.046 394 V CA 0.346 62.681 62.300 0.059 0.000 0.970 394 V CB 0.775 32.634 31.823 0.060 0.000 1.001 394 V HN 0.952 nan 8.190 nan 0.000 0.476 395 T N -0.069 114.526 114.554 0.068 0.000 2.959 395 T HA 0.309 4.659 4.350 0.001 0.000 0.254 395 T C 0.072 174.803 174.700 0.052 0.000 1.003 395 T CA -0.103 62.029 62.100 0.054 0.000 0.950 395 T CB 0.251 69.144 68.868 0.042 0.000 1.090 395 T HN 0.631 nan 8.240 nan 0.000 0.503 396 D N 0.314 120.763 120.400 0.082 0.000 2.609 396 D HA 0.621 5.261 4.640 0.001 0.000 0.239 396 D C -1.451 174.952 176.300 0.171 0.000 1.229 396 D CA -0.858 53.170 54.000 0.047 0.000 0.808 396 D CB 1.814 42.630 40.800 0.027 0.000 1.448 396 D HN 0.339 nan 8.370 nan 0.000 0.433 397 F N -0.546 119.403 119.950 -0.002 0.000 2.668 397 F HA 0.780 5.308 4.527 0.000 0.000 0.309 397 F C -2.358 173.491 175.800 0.081 0.000 1.117 397 F CA -1.352 56.674 58.000 0.044 0.000 0.951 397 F CB 0.867 39.874 39.000 0.011 0.000 1.323 397 F HN 0.310 nan 8.300 nan 0.000 0.451 398 L N 1.191 122.638 121.223 0.374 0.000 2.354 398 L HA 1.006 5.346 4.340 0.001 0.000 0.264 398 L C -0.679 176.529 176.870 0.562 0.000 1.008 398 L CA -0.822 54.221 54.840 0.340 0.000 0.819 398 L CB 1.941 44.150 42.059 0.251 0.000 1.339 398 L HN 0.977 nan 8.230 nan 0.000 0.420 399 S N 0.894 116.956 115.700 0.602 0.000 2.550 399 S HA 0.923 5.393 4.470 0.001 0.000 0.270 399 S C -1.020 173.958 174.600 0.629 0.000 1.145 399 S CA -0.670 57.890 58.200 0.600 0.000 0.852 399 S CB 1.429 65.195 63.200 0.945 0.000 1.119 399 S HN 1.182 nan 8.310 nan 0.000 0.465 400 F N -0.827 119.377 119.950 0.424 0.000 2.628 400 F HA 0.785 5.312 4.527 0.001 0.000 0.309 400 F C -1.118 174.758 175.800 0.126 0.000 1.108 400 F CA -1.526 56.592 58.000 0.195 0.000 0.971 400 F CB 0.387 39.371 39.000 -0.025 0.000 1.279 400 F HN 0.788 nan 8.300 nan 0.000 0.441 401 Y N -0.892 119.556 120.300 0.248 0.000 2.488 401 Y HA 0.844 5.394 4.550 0.001 0.000 0.325 401 Y C -0.544 175.548 175.900 0.319 0.000 1.204 401 Y CA -1.451 56.743 58.100 0.156 0.000 1.229 401 Y CB 1.125 39.666 38.460 0.134 0.000 1.274 401 Y HN 0.663 nan 8.280 nan 0.000 0.493 402 T N 4.339 119.241 114.554 0.581 0.000 2.749 402 T HA 0.471 4.821 4.350 0.001 0.000 0.287 402 T C -1.425 173.508 174.700 0.389 0.000 0.970 402 T CA -0.328 62.100 62.100 0.548 0.000 0.980 402 T CB 0.537 69.706 68.868 0.501 0.000 0.924 402 T HN 0.607 nan 8.240 nan 0.000 0.456 403 L N 7.362 128.731 121.223 0.244 0.000 2.529 403 L HA 0.480 4.820 4.340 0.001 0.000 0.260 403 L C -2.779 174.096 176.870 0.008 0.000 0.997 403 L CA -2.059 52.707 54.840 -0.123 0.000 0.885 403 L CB 1.305 43.067 42.059 -0.495 0.000 1.185 403 L HN 0.311 nan 8.230 nan 0.000 0.442 404 P HA 0.432 nan 4.420 nan 0.000 0.274 404 P C -0.966 176.383 177.300 0.081 0.000 1.246 404 P CA -0.263 62.864 63.100 0.045 0.000 0.795 404 P CB 1.035 32.757 31.700 0.036 0.000 1.006 405 S N -0.352 115.417 115.700 0.115 0.000 2.521 405 S HA 0.415 4.885 4.470 0.001 0.000 0.295 405 S C -0.561 174.157 174.600 0.196 0.000 1.098 405 S CA -0.479 57.837 58.200 0.194 0.000 0.999 405 S CB 0.837 64.176 63.200 0.232 0.000 1.034 405 S HN 0.316 nan 8.310 nan 0.000 0.483 406 T N 3.797 118.465 114.554 0.189 0.000 2.916 406 T HA 0.177 4.528 4.350 0.001 0.000 0.303 406 T C 0.431 175.259 174.700 0.213 0.000 1.025 406 T CA -0.185 62.014 62.100 0.165 0.000 1.142 406 T CB -0.079 68.853 68.868 0.106 0.000 0.947 406 T HN 0.346 nan 8.240 nan 0.000 0.544 407 I N 4.438 125.127 120.570 0.197 0.000 2.406 407 I HA 0.127 4.297 4.170 0.001 0.000 0.293 407 I C 0.731 176.838 176.117 -0.017 0.000 1.101 407 I CA -0.005 61.375 61.300 0.133 0.000 1.334 407 I CB -0.675 37.426 38.000 0.168 0.000 1.421 407 I HN 0.612 nan 8.210 nan 0.000 0.513 408 M N 5.532 125.045 119.600 -0.145 0.000 2.245 408 M HA 0.079 4.560 4.480 0.001 0.000 0.344 408 M C 1.414 177.576 176.300 -0.230 0.000 1.170 408 M CA 0.609 55.812 55.300 -0.163 0.000 1.135 408 M CB 0.136 32.623 32.600 -0.189 0.000 1.574 408 M HN 0.699 nan 8.290 nan 0.000 0.452 409 N N 0.278 118.841 118.700 -0.228 0.000 2.924 409 N HA -0.211 4.530 4.740 0.001 0.000 0.210 409 N C -0.477 174.692 175.510 -0.568 0.000 0.902 409 N CA 1.142 53.969 53.050 -0.371 0.000 1.061 409 N CB -0.583 37.642 38.487 -0.437 0.000 0.985 409 N HN 0.869 nan 8.380 nan 0.000 0.600 410 H N -0.782 118.194 119.070 -0.155 0.000 2.336 410 H HA 0.287 4.844 4.556 0.001 0.000 0.230 410 H C -2.042 173.268 175.328 -0.029 0.000 1.426 410 H CA -1.346 54.582 56.048 -0.201 0.000 1.359 410 H CB 1.317 30.690 29.762 -0.648 0.000 1.555 410 H HN 0.228 nan 8.280 nan 0.000 0.512 411 P HA -0.148 nan 4.420 nan 0.000 0.221 411 P C 1.789 179.180 177.300 0.151 0.000 1.150 411 P CA 1.056 64.215 63.100 0.100 0.000 0.800 411 P CB 0.401 32.134 31.700 0.055 0.000 0.787 412 T N -2.210 112.465 114.554 0.203 0.000 2.995 412 T HA -0.061 4.290 4.350 0.001 0.000 0.269 412 T C 0.670 175.476 174.700 0.177 0.000 1.091 412 T CA 0.481 62.684 62.100 0.172 0.000 1.128 412 T CB -0.843 68.110 68.868 0.141 0.000 0.891 412 T HN 0.070 nan 8.240 nan 0.000 0.492 413 H N 2.062 121.175 119.070 0.072 0.000 2.771 413 H HA 0.322 4.879 4.556 0.001 0.000 0.364 413 H C 0.525 175.883 175.328 0.049 0.000 1.133 413 H CA 0.053 56.132 56.048 0.050 0.000 1.423 413 H CB 0.428 30.221 29.762 0.052 0.000 1.425 413 H HN 0.323 nan 8.280 nan 0.000 0.606 414 K N 1.201 121.669 120.400 0.114 0.000 2.489 414 K HA 0.091 4.412 4.320 0.001 0.000 0.278 414 K C 0.327 176.986 176.600 0.098 0.000 1.000 414 K CA -0.095 56.235 56.287 0.071 0.000 1.012 414 K CB 0.373 32.887 32.500 0.023 0.000 0.903 414 K HN 0.428 nan 8.250 nan 0.000 0.485 415 S N 1.813 117.559 115.700 0.077 0.000 2.573 415 S HA 0.012 4.482 4.470 0.001 0.000 0.277 415 S C 0.236 174.860 174.600 0.040 0.000 1.346 415 S CA -0.674 57.575 58.200 0.083 0.000 1.034 415 S CB 0.324 63.568 63.200 0.073 0.000 0.879 415 S HN 0.406 nan 8.310 nan 0.000 0.528 416 L N 2.855 124.099 121.223 0.034 0.000 2.433 416 L HA 0.183 4.524 4.340 0.001 0.000 0.275 416 L C 0.397 177.218 176.870 -0.082 0.000 1.128 416 L CA 0.047 54.838 54.840 -0.082 0.000 0.875 416 L CB 0.243 42.172 42.059 -0.217 0.000 1.171 416 L HN 0.540 nan 8.230 nan 0.000 0.463 417 K N 4.904 125.249 120.400 -0.092 0.000 2.267 417 K HA 0.502 4.823 4.320 0.001 0.000 0.282 417 K C -0.782 175.865 176.600 0.078 0.000 1.078 417 K CA -0.377 55.887 56.287 -0.037 0.000 0.903 417 K CB 0.889 33.292 32.500 -0.161 0.000 1.111 417 K HN 0.672 nan 8.250 nan 0.000 0.475 418 A N 3.070 125.978 122.820 0.146 0.000 2.342 418 A HA 0.728 5.048 4.320 0.001 0.000 0.323 418 A C -0.976 176.627 177.584 0.031 0.000 1.125 418 A CA -0.761 51.274 52.037 -0.003 0.000 0.785 418 A CB 1.519 20.407 19.000 -0.187 0.000 1.221 418 A HN 0.758 nan 8.150 nan 0.000 0.463 419 A N 1.457 123.963 122.820 -0.522 0.000 2.312 419 A HA 0.723 5.043 4.320 0.001 0.000 0.326 419 A C -1.265 175.706 177.584 -1.021 0.000 1.172 419 A CA -0.298 51.179 52.037 -0.933 0.000 0.821 419 A CB 0.355 18.336 19.000 -1.698 0.000 1.166 419 A HN 0.761 nan 8.150 nan 0.000 0.493 420 Y N 1.184 120.986 120.300 -0.829 0.000 2.331 420 Y HA 0.394 4.945 4.550 0.001 0.000 0.334 420 Y C 0.945 176.498 175.900 -0.578 0.000 0.960 420 Y CA -0.167 57.450 58.100 -0.806 0.000 1.130 420 Y CB 2.115 39.893 38.460 -1.138 0.000 1.164 420 Y HN 0.704 nan 8.280 nan 0.000 0.458 421 S N 3.482 119.030 115.700 -0.253 0.000 2.546 421 S HA 0.021 4.491 4.470 0.001 0.000 0.290 421 S C 0.068 174.876 174.600 0.347 0.000 1.290 421 S CA 0.068 58.372 58.200 0.174 0.000 1.069 421 S CB 0.139 63.541 63.200 0.337 0.000 0.846 421 S HN 0.609 nan 8.310 nan 0.000 0.495 422 F N 4.519 124.628 119.950 0.265 0.000 2.243 422 F HA 0.532 5.059 4.527 0.001 0.000 0.205 422 F C -0.797 175.034 175.800 0.051 0.000 1.141 422 F CA -0.641 57.517 58.000 0.263 0.000 1.193 422 F CB -0.114 39.198 39.000 0.520 0.000 1.576 422 F HN 0.629 nan 8.300 nan 0.000 0.484 423 Y N 1.660 122.152 120.300 0.320 0.000 2.364 423 Y HA 0.406 4.956 4.550 0.001 0.000 0.340 423 Y C -0.681 175.313 175.900 0.157 0.000 0.975 423 Y CA -1.028 57.196 58.100 0.205 0.000 1.089 423 Y CB 1.064 39.679 38.460 0.259 0.000 1.192 423 Y HN 0.127 nan 8.280 nan 0.000 0.454 424 N N 2.719 121.450 118.700 0.051 0.000 2.448 424 N HA 0.437 5.177 4.740 0.001 0.000 0.279 424 N C -1.619 173.543 175.510 -0.580 0.000 1.025 424 N CA -0.419 52.505 53.050 -0.211 0.000 0.898 424 N CB 2.623 41.093 38.487 -0.028 0.000 1.303 424 N HN 0.263 nan 8.380 nan 0.000 0.495 425 V N 2.629 121.948 119.914 -0.992 0.000 2.448 425 V HA 0.340 4.460 4.120 0.001 0.000 0.295 425 V C -0.533 175.194 176.094 -0.612 0.000 1.025 425 V CA -0.746 60.866 62.300 -1.147 0.000 0.859 425 V CB 1.099 32.221 31.823 -1.169 0.000 0.988 425 V HN 0.771 nan 8.190 nan 0.000 0.431 426 H N 1.026 119.797 119.070 -0.498 0.000 2.529 426 H HA 0.714 5.271 4.556 0.001 0.000 0.348 426 H C 0.330 175.612 175.328 -0.077 0.000 1.079 426 H CA -0.065 55.861 56.048 -0.203 0.000 1.198 426 H CB 2.031 31.720 29.762 -0.122 0.000 1.521 426 H HN 0.517 nan 8.280 nan 0.000 0.514 427 T N -0.508 114.024 114.554 -0.037 0.000 2.966 427 T HA 0.085 4.436 4.350 0.001 0.000 0.254 427 T C 0.924 175.655 174.700 0.051 0.000 0.961 427 T CA -0.083 62.006 62.100 -0.017 0.000 0.915 427 T CB 0.229 69.084 68.868 -0.022 0.000 1.186 427 T HN 0.517 nan 8.240 nan 0.000 0.505 428 Q N 0.630 120.468 119.800 0.063 0.000 2.123 428 Q HA 0.274 4.615 4.340 0.001 0.000 0.244 428 Q C -0.215 175.817 176.000 0.052 0.000 0.769 428 Q CA 0.428 56.264 55.803 0.055 0.000 0.938 428 Q CB 1.498 30.258 28.738 0.037 0.000 1.170 428 Q HN 0.429 nan 8.270 nan 0.000 0.469 429 T N 3.654 118.241 114.554 0.056 0.000 2.799 429 T HA 0.424 4.774 4.350 0.001 0.000 0.286 429 T C -2.586 172.120 174.700 0.011 0.000 0.973 429 T CA -1.335 60.781 62.100 0.027 0.000 1.035 429 T CB 1.655 70.531 68.868 0.014 0.000 0.932 429 T HN -0.119 nan 8.240 nan 0.000 0.469 430 P HA 0.060 nan 4.420 nan 0.000 0.266 430 P C 0.872 178.058 177.300 -0.191 0.000 1.195 430 P CA -0.444 62.592 63.100 -0.106 0.000 0.768 430 P CB 0.480 32.135 31.700 -0.076 0.000 0.838 431 L N 4.624 125.615 121.223 -0.387 0.000 2.079 431 L HA -0.171 4.170 4.340 0.001 0.000 0.210 431 L C 1.870 178.588 176.870 -0.254 0.000 1.081 431 L CA 1.790 56.409 54.840 -0.369 0.000 0.752 431 L CB -1.411 40.373 42.059 -0.459 0.000 0.896 431 L HN 0.300 nan 8.230 nan 0.000 0.433 432 L N -0.348 120.775 121.223 -0.168 0.000 2.013 432 L HA -0.254 4.087 4.340 0.001 0.000 0.212 432 L C 2.066 178.841 176.870 -0.158 0.000 1.073 432 L CA 2.111 56.877 54.840 -0.124 0.000 0.753 432 L CB -0.961 41.066 42.059 -0.052 0.000 0.890 432 L HN 0.354 nan 8.230 nan 0.000 0.432 433 D N -0.899 119.423 120.400 -0.130 0.000 2.117 433 D HA -0.167 4.474 4.640 0.001 0.000 0.198 433 D C 2.200 178.419 176.300 -0.136 0.000 0.982 433 D CA 1.237 55.170 54.000 -0.111 0.000 0.828 433 D CB -0.250 40.505 40.800 -0.075 0.000 0.967 433 D HN 0.290 nan 8.370 nan 0.000 0.464 434 L N 0.547 121.680 121.223 -0.150 0.000 2.012 434 L HA -0.146 4.194 4.340 0.001 0.000 0.210 434 L C 2.094 178.835 176.870 -0.214 0.000 1.073 434 L CA 1.431 56.186 54.840 -0.143 0.000 0.748 434 L CB -0.330 41.654 42.059 -0.126 0.000 0.891 434 L HN -0.056 nan 8.230 nan 0.000 0.431 435 M N -1.621 117.767 119.600 -0.354 0.000 2.254 435 M HA -0.079 4.401 4.480 0.001 0.000 0.265 435 M C 2.379 178.441 176.300 -0.397 0.000 1.066 435 M CA 1.145 56.139 55.300 -0.509 0.000 1.123 435 M CB -1.402 30.565 32.600 -1.055 0.000 1.388 435 M HN 0.208 nan 8.290 nan 0.000 0.425 436 S N 1.038 116.573 115.700 -0.276 0.000 2.370 436 S HA -0.154 4.316 4.470 0.001 0.000 0.226 436 S C 1.484 175.955 174.600 -0.216 0.000 1.033 436 S CA 1.434 59.510 58.200 -0.207 0.000 1.011 436 S CB -0.290 62.830 63.200 -0.135 0.000 0.852 436 S HN 0.424 nan 8.310 nan 0.000 0.457 437 D N 1.492 121.777 120.400 -0.191 0.000 2.144 437 D HA 0.068 4.708 4.640 0.001 0.000 0.200 437 D C 2.117 178.285 176.300 -0.219 0.000 0.978 437 D CA 1.040 54.934 54.000 -0.175 0.000 0.833 437 D CB -0.481 40.241 40.800 -0.130 0.000 0.961 437 D HN 0.363 nan 8.370 nan 0.000 0.470 438 A N 0.710 123.386 122.820 -0.240 0.000 1.908 438 A HA -0.153 4.167 4.320 0.001 0.000 0.218 438 A C 2.348 179.624 177.584 -0.513 0.000 1.181 438 A CA 1.018 52.908 52.037 -0.244 0.000 0.627 438 A CB -0.786 18.092 19.000 -0.203 0.000 0.818 438 A HN 0.224 nan 8.150 nan 0.000 0.445 439 L N -0.677 120.170 121.223 -0.627 0.000 2.046 439 L HA -0.160 4.181 4.340 0.001 0.000 0.208 439 L C 2.533 179.210 176.870 -0.321 0.000 1.077 439 L CA 1.106 55.591 54.840 -0.591 0.000 0.747 439 L CB -0.710 41.056 42.059 -0.489 0.000 0.896 439 L HN 0.241 nan 8.230 nan 0.000 0.432 440 V N 0.252 120.022 119.914 -0.239 0.000 2.295 440 V HA -0.294 3.827 4.120 0.001 0.000 0.246 440 V C 2.437 178.460 176.094 -0.118 0.000 1.049 440 V CA 1.735 63.946 62.300 -0.149 0.000 1.024 440 V CB -0.397 31.351 31.823 -0.124 0.000 0.648 440 V HN 0.336 nan 8.190 nan 0.000 0.447 441 L N -0.038 121.094 121.223 -0.151 0.000 2.046 441 L HA -0.163 4.177 4.340 0.001 0.000 0.208 441 L C 2.722 179.629 176.870 0.061 0.000 1.077 441 L CA 1.588 56.378 54.840 -0.083 0.000 0.747 441 L CB -0.798 41.130 42.059 -0.219 0.000 0.896 441 L HN 0.363 nan 8.230 nan 0.000 0.432 442 A N 0.157 122.919 122.820 -0.097 0.000 1.902 442 A HA -0.259 4.062 4.320 0.001 0.000 0.217 442 A C 2.305 180.005 177.584 0.192 0.000 1.181 442 A CA 2.037 54.047 52.037 -0.044 0.000 0.623 442 A CB -0.412 18.328 19.000 -0.434 0.000 0.818 442 A HN 0.249 nan 8.150 nan 0.000 0.443 443 K N -0.275 120.143 120.400 0.030 0.000 2.057 443 K HA -0.060 4.260 4.320 0.001 0.000 0.207 443 K C 1.930 178.562 176.600 0.052 0.000 1.049 443 K CA 2.016 58.322 56.287 0.031 0.000 0.931 443 K CB -0.455 32.027 32.500 -0.030 0.000 0.714 443 K HN 0.476 nan 8.250 nan 0.000 0.440 444 M N 0.184 119.815 119.600 0.051 0.000 2.149 444 M HA -0.181 4.299 4.480 0.001 0.000 0.261 444 M C 1.586 177.936 176.300 0.085 0.000 1.064 444 M CA 1.769 57.103 55.300 0.057 0.000 1.102 444 M CB -0.114 32.519 32.600 0.054 0.000 1.369 444 M HN 0.012 nan 8.290 nan 0.000 0.408 445 K N -0.287 120.209 120.400 0.160 0.000 2.487 445 K HA 0.141 4.461 4.320 0.001 0.000 0.192 445 K C 0.863 177.438 176.600 -0.041 0.000 1.027 445 K CA 0.482 56.854 56.287 0.142 0.000 1.054 445 K CB 0.113 32.831 32.500 0.364 0.000 0.824 445 K HN 0.542 nan 8.250 nan 0.000 0.510 446 G N 1.125 109.917 108.800 -0.014 0.000 2.136 446 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 446 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 446 G C -0.098 174.703 174.900 -0.165 0.000 0.989 446 G CA -0.467 44.573 45.100 -0.099 0.000 0.682 446 G HN 0.171 nan 8.290 nan 0.000 0.522 447 F N 0.813 120.736 119.950 -0.044 0.000 2.459 447 F HA 0.372 4.899 4.527 0.001 0.000 0.346 447 F C 1.497 177.220 175.800 -0.128 0.000 1.128 447 F CA 0.141 58.089 58.000 -0.087 0.000 1.268 447 F CB 0.681 39.619 39.000 -0.102 0.000 1.161 447 F HN -0.024 nan 8.300 nan 0.000 0.583 448 D N 0.567 120.974 120.400 0.012 0.000 2.301 448 D HA 0.064 4.705 4.640 0.001 0.000 0.206 448 D C -0.114 176.068 176.300 -0.198 0.000 0.979 448 D CA 0.885 54.813 54.000 -0.120 0.000 0.874 448 D CB 0.897 41.581 40.800 -0.193 0.000 0.968 448 D HN 0.185 nan 8.370 nan 0.000 0.510 449 V N 0.152 119.941 119.914 -0.208 0.000 3.012 449 V HA 0.439 4.559 4.120 0.001 0.000 0.307 449 V C -2.036 173.919 176.094 -0.233 0.000 1.166 449 V CA -0.973 61.158 62.300 -0.282 0.000 0.974 449 V CB 2.800 34.311 31.823 -0.519 0.000 1.040 449 V HN -0.074 nan 8.190 nan 0.000 0.428 450 F N 6.049 125.783 119.950 -0.359 0.000 2.449 450 F HA 0.645 5.172 4.527 0.001 0.000 0.342 450 F C -0.011 175.685 175.800 -0.175 0.000 1.127 450 F CA -0.405 57.377 58.000 -0.365 0.000 0.975 450 F CB 1.420 40.192 39.000 -0.379 0.000 1.146 450 F HN 0.545 nan 8.300 nan 0.000 0.444 451 N N 4.484 122.909 118.700 -0.458 0.000 2.405 451 N HA 0.758 5.498 4.740 0.001 0.000 0.299 451 N C -1.275 174.314 175.510 0.131 0.000 1.075 451 N CA -0.490 52.483 53.050 -0.128 0.000 0.884 451 N CB 2.011 40.095 38.487 -0.672 0.000 1.194 451 N HN 0.691 nan 8.380 nan 0.000 0.491 452 A N 1.603 124.715 122.820 0.488 0.000 2.549 452 A HA 0.611 4.932 4.320 0.001 0.000 0.297 452 A C -0.690 177.069 177.584 0.292 0.000 1.061 452 A CA -0.613 51.641 52.037 0.362 0.000 0.690 452 A CB 0.998 20.164 19.000 0.277 0.000 1.287 452 A HN 0.529 nan 8.150 nan 0.000 0.402 453 L N 0.651 121.930 121.223 0.094 0.000 2.468 453 L HA 0.319 4.659 4.340 0.001 0.000 0.254 453 L C 0.884 177.661 176.870 -0.155 0.000 1.171 453 L CA -0.582 54.215 54.840 -0.072 0.000 0.809 453 L CB 0.746 42.691 42.059 -0.189 0.000 1.155 453 L HN 0.915 nan 8.230 nan 0.000 0.473 454 D N 0.114 120.431 120.400 -0.139 0.000 2.336 454 D HA 0.103 4.743 4.640 0.001 0.000 0.228 454 D C 0.125 176.271 176.300 -0.255 0.000 1.120 454 D CA -0.255 53.580 54.000 -0.275 0.000 0.839 454 D CB -0.331 40.398 40.800 -0.118 0.000 0.932 454 D HN 0.154 nan 8.370 nan 0.000 0.509 455 L N -2.863 118.213 121.223 -0.244 0.000 2.543 455 L HA 0.453 4.793 4.340 0.001 0.000 0.231 455 L C 1.388 178.077 176.870 -0.303 0.000 1.194 455 L CA -1.300 53.370 54.840 -0.283 0.000 0.823 455 L CB -0.580 41.277 42.059 -0.337 0.000 1.374 455 L HN -0.070 nan 8.230 nan 0.000 0.507 456 M N -1.625 117.720 119.600 -0.426 0.000 7.319 456 M HA -0.332 4.149 4.480 0.001 0.000 0.312 456 M C 0.795 177.055 176.300 -0.066 0.000 0.480 456 M CA 2.217 57.228 55.300 -0.482 0.000 1.311 456 M CB -1.033 31.239 32.600 -0.547 0.000 0.421 456 M HN 0.847 nan 8.290 nan 0.000 0.892 457 E N 0.380 120.635 120.200 0.091 0.000 2.419 457 E HA 0.150 4.500 4.350 0.001 0.000 0.190 457 E C 0.771 177.295 176.600 -0.127 0.000 1.040 457 E CA -0.045 56.400 56.400 0.074 0.000 0.900 457 E CB -0.313 29.534 29.700 0.244 0.000 1.054 457 E HN 0.451 nan 8.360 nan 0.000 0.462 458 N N 1.432 119.950 118.700 -0.304 0.000 2.205 458 N HA -0.159 4.581 4.740 0.001 0.000 0.186 458 N C 1.394 176.201 175.510 -1.172 0.000 1.015 458 N CA 0.804 53.330 53.050 -0.874 0.000 0.862 458 N CB 0.056 38.126 38.487 -0.695 0.000 0.986 458 N HN 0.093 nan 8.380 nan 0.000 0.429 459 K N 0.289 120.272 120.400 -0.694 0.000 2.281 459 K HA -0.102 4.219 4.320 0.001 0.000 0.203 459 K C 2.128 178.429 176.600 -0.499 0.000 1.046 459 K CA 1.434 57.345 56.287 -0.626 0.000 0.938 459 K CB -0.179 32.090 32.500 -0.385 0.000 0.737 459 K HN 0.383 nan 8.250 nan 0.000 0.458 460 T N -1.006 113.317 114.554 -0.384 0.000 3.007 460 T HA -0.112 4.239 4.350 0.001 0.000 0.270 460 T C 1.436 176.053 174.700 -0.138 0.000 1.107 460 T CA 0.746 62.727 62.100 -0.198 0.000 1.118 460 T CB -0.265 68.559 68.868 -0.074 0.000 0.889 460 T HN 0.346 nan 8.240 nan 0.000 0.506 461 F N -1.133 118.677 119.950 -0.232 0.000 2.789 461 F HA 0.543 5.070 4.527 0.000 0.000 0.320 461 F C 1.408 177.052 175.800 -0.260 0.000 1.079 461 F CA -1.035 56.839 58.000 -0.210 0.000 1.205 461 F CB -0.317 38.571 39.000 -0.187 0.000 1.046 461 F HN -0.011 nan 8.300 nan 0.000 0.586 462 L N 1.088 121.859 121.223 -0.754 0.000 1.970 462 L HA -0.183 4.157 4.340 0.001 0.000 0.212 462 L C 2.435 179.219 176.870 -0.143 0.000 1.071 462 L CA 2.271 56.661 54.840 -0.749 0.000 0.751 462 L CB -0.705 40.485 42.059 -1.448 0.000 0.889 462 L HN 0.195 nan 8.230 nan 0.000 0.432 463 E N -0.160 119.917 120.200 -0.205 0.000 2.072 463 E HA -0.211 4.139 4.350 0.001 0.000 0.191 463 E C 2.206 178.863 176.600 0.096 0.000 0.985 463 E CA 0.986 57.412 56.400 0.044 0.000 0.801 463 E CB 0.019 29.730 29.700 0.019 0.000 0.750 463 E HN 0.368 nan 8.360 nan 0.000 0.452 464 K N 0.387 120.819 120.400 0.053 0.000 2.147 464 K HA -0.087 4.234 4.320 0.001 0.000 0.205 464 K C 1.529 178.200 176.600 0.118 0.000 1.049 464 K CA 0.822 57.151 56.287 0.070 0.000 0.936 464 K CB 0.041 32.570 32.500 0.048 0.000 0.722 464 K HN 0.151 nan 8.250 nan 0.000 0.446 465 L N 0.546 121.898 121.223 0.216 0.000 2.685 465 L HA 0.129 4.469 4.340 0.001 0.000 0.233 465 L C -0.179 176.846 176.870 0.258 0.000 1.173 465 L CA 0.024 55.011 54.840 0.245 0.000 0.961 465 L CB -0.055 42.211 42.059 0.344 0.000 1.217 465 L HN 0.135 nan 8.230 nan 0.000 0.478 466 K N -1.161 119.395 120.400 0.260 0.000 3.339 466 K HA -0.196 4.124 4.320 0.001 0.000 0.299 466 K C -0.118 176.665 176.600 0.305 0.000 1.270 466 K CA 0.437 56.875 56.287 0.252 0.000 0.875 466 K CB -2.024 30.599 32.500 0.205 0.000 1.298 466 K HN 0.116 nan 8.250 nan 0.000 0.485 467 F N 1.126 121.208 119.950 0.220 0.000 2.506 467 F HA 0.261 4.789 4.527 0.001 0.000 0.351 467 F C 1.643 177.646 175.800 0.338 0.000 1.136 467 F CA 0.595 58.759 58.000 0.272 0.000 1.298 467 F CB 0.802 39.992 39.000 0.316 0.000 1.145 467 F HN 0.084 nan 8.300 nan 0.000 0.593 468 G N 3.103 112.027 108.800 0.207 0.000 2.448 468 G HA2 0.530 4.491 3.960 0.001 0.000 0.324 468 G HA3 0.530 4.491 3.960 0.001 0.000 0.324 468 G C -1.210 173.271 174.900 -0.697 0.000 1.203 468 G CA -0.838 44.179 45.100 -0.140 0.000 0.954 468 G HN 0.700 nan 8.290 nan 0.000 0.480 469 I N 1.454 121.406 120.570 -1.030 0.000 2.692 469 I HA 0.394 4.564 4.170 0.001 0.000 0.284 469 I C 1.152 176.959 176.117 -0.516 0.000 1.159 469 I CA 0.091 60.593 61.300 -1.331 0.000 1.423 469 I CB 0.709 37.861 38.000 -1.413 0.000 1.380 469 I HN 0.501 nan 8.210 nan 0.000 0.580 470 G N 5.039 113.679 108.800 -0.266 0.000 2.535 470 G HA2 0.244 4.204 3.960 0.001 0.000 0.303 470 G HA3 0.244 4.204 3.960 0.001 0.000 0.303 470 G C -0.976 173.916 174.900 -0.014 0.000 1.237 470 G CA -0.570 44.574 45.100 0.073 0.000 0.986 470 G HN 0.577 nan 8.290 nan 0.000 0.494 471 D N -0.484 119.923 120.400 0.012 0.000 2.304 471 D HA 0.521 5.161 4.640 0.001 0.000 0.247 471 D C 0.941 177.269 176.300 0.046 0.000 1.089 471 D CA 1.399 55.401 54.000 0.004 0.000 0.910 471 D CB 1.223 42.016 40.800 -0.011 0.000 1.199 471 D HN 0.904 nan 8.370 nan 0.000 0.426 472 G N 1.606 110.430 108.800 0.040 0.000 2.796 472 G HA2 -0.164 3.797 3.960 0.001 0.000 0.571 472 G HA3 -0.164 3.797 3.960 0.001 0.000 0.571 472 G C -0.792 174.163 174.900 0.091 0.000 1.370 472 G CA -0.821 44.319 45.100 0.067 0.000 0.856 472 G HN 0.532 nan 8.290 nan 0.000 0.538 473 N N -1.211 117.549 118.700 0.100 0.000 2.312 473 N HA 0.643 5.383 4.740 0.001 0.000 0.296 473 N C -1.216 174.366 175.510 0.120 0.000 1.193 473 N CA -0.644 52.464 53.050 0.096 0.000 0.773 473 N CB 2.134 40.659 38.487 0.063 0.000 1.435 473 N HN 0.711 nan 8.380 nan 0.000 0.484 474 L N 1.883 123.162 121.223 0.094 0.000 2.318 474 L HA 0.312 4.653 4.340 0.001 0.000 0.277 474 L C -0.684 176.213 176.870 0.044 0.000 1.008 474 L CA -0.384 54.502 54.840 0.076 0.000 0.846 474 L CB 0.709 42.792 42.059 0.040 0.000 1.220 474 L HN 0.282 nan 8.230 nan 0.000 0.423 475 Q N 4.260 124.048 119.800 -0.019 0.000 2.243 475 Q HA 0.268 4.608 4.340 0.001 0.000 0.252 475 Q C -1.307 174.465 176.000 -0.379 0.000 0.909 475 Q CA -0.085 55.602 55.803 -0.194 0.000 0.922 475 Q CB 1.456 30.030 28.738 -0.273 0.000 1.215 475 Q HN 0.537 nan 8.270 nan 0.000 0.427 476 Y N 1.501 121.483 120.300 -0.530 0.000 2.342 476 Y HA 0.357 4.907 4.550 0.000 0.000 0.334 476 Y C -0.622 174.832 175.900 -0.744 0.000 1.067 476 Y CA -0.463 57.365 58.100 -0.454 0.000 1.128 476 Y CB 1.165 39.470 38.460 -0.259 0.000 1.200 476 Y HN 0.459 nan 8.280 nan 0.000 0.464 477 Y N 2.460 122.552 120.300 -0.347 0.000 2.545 477 Y HA 0.619 5.169 4.550 0.000 0.000 0.348 477 Y C -0.852 174.762 175.900 -0.477 0.000 1.002 477 Y CA -1.184 56.576 58.100 -0.566 0.000 1.039 477 Y CB 1.596 39.310 38.460 -1.245 0.000 1.271 477 Y HN 0.307 nan 8.280 nan 0.000 0.467 478 L N 2.153 123.371 121.223 -0.008 0.000 2.346 478 L HA 0.445 4.785 4.340 0.001 0.000 0.274 478 L C -1.326 175.765 176.870 0.367 0.000 1.007 478 L CA -1.088 53.864 54.840 0.187 0.000 0.818 478 L CB 1.899 44.122 42.059 0.272 0.000 1.284 478 L HN 0.609 nan 8.230 nan 0.000 0.424 479 Y N 3.009 123.557 120.300 0.413 0.000 2.328 479 Y HA 0.199 4.749 4.550 0.000 0.000 0.337 479 Y C 0.799 176.916 175.900 0.362 0.000 1.008 479 Y CA -0.218 58.140 58.100 0.430 0.000 1.129 479 Y CB 0.812 39.538 38.460 0.444 0.000 1.185 479 Y HN 0.774 nan 8.280 nan 0.000 0.476 480 N N 4.098 122.788 118.700 -0.016 0.000 2.754 480 N HA -0.248 4.493 4.740 0.001 0.000 0.248 480 N C -1.787 173.920 175.510 0.328 0.000 1.093 480 N CA 1.192 54.294 53.050 0.086 0.000 0.699 480 N CB -1.098 37.509 38.487 0.201 0.000 1.016 480 N HN 0.757 nan 8.380 nan 0.000 0.552 481 W N 1.284 122.635 121.300 0.085 0.000 2.642 481 W HA 0.297 4.957 4.660 -0.000 0.000 0.304 481 W C -0.757 175.800 176.519 0.063 0.000 1.023 481 W CA -0.750 56.654 57.345 0.097 0.000 1.290 481 W CB 0.489 30.036 29.460 0.145 0.000 1.190 481 W HN 0.052 nan 8.180 nan 0.000 0.374 482 K N 5.295 125.551 120.400 -0.239 0.000 2.276 482 K HA 0.486 4.806 4.320 0.001 0.000 0.285 482 K C -0.256 176.172 176.600 -0.288 0.000 1.062 482 K CA 0.320 56.492 56.287 -0.192 0.000 0.918 482 K CB 0.456 32.833 32.500 -0.206 0.000 1.055 482 K HN 0.479 nan 8.250 nan 0.000 0.477 483 C N 1.893 121.120 119.300 -0.122 0.000 3.318 483 C HA 0.626 5.087 4.460 0.001 0.000 0.322 483 C C -2.983 171.921 174.990 -0.144 0.000 1.398 483 C CA -2.307 56.601 59.018 -0.183 0.000 1.339 483 C CB 1.063 28.948 27.740 0.242 0.000 1.668 483 C HN 0.579 nan 8.230 nan 0.000 0.462 484 P HA 0.250 nan 4.420 nan 0.000 0.271 484 P C 0.147 177.492 177.300 0.075 0.000 1.218 484 P CA 0.433 63.443 63.100 -0.149 0.000 0.780 484 P CB 0.648 32.190 31.700 -0.264 0.000 0.901 485 S N 2.913 118.639 115.700 0.043 0.000 2.600 485 S HA 0.527 4.997 4.470 0.001 0.000 0.265 485 S C 0.159 174.827 174.600 0.113 0.000 1.325 485 S CA -0.430 57.810 58.200 0.066 0.000 1.002 485 S CB -0.041 63.164 63.200 0.009 0.000 0.921 485 S HN 0.511 nan 8.310 nan 0.000 0.554 486 M N 0.335 119.985 119.600 0.082 0.000 2.619 486 M HA 0.751 5.231 4.480 0.001 0.000 0.297 486 M C 0.030 176.342 176.300 0.019 0.000 1.229 486 M CA -0.998 54.358 55.300 0.094 0.000 0.860 486 M CB 1.451 34.121 32.600 0.117 0.000 1.741 486 M HN 0.723 nan 8.290 nan 0.000 0.462 487 G N 0.311 109.127 108.800 0.026 0.000 2.594 487 G HA2 0.446 4.406 3.960 0.001 0.000 0.243 487 G HA3 0.446 4.406 3.960 0.001 0.000 0.243 487 G C 0.770 175.631 174.900 -0.064 0.000 1.229 487 G CA -0.153 44.938 45.100 -0.014 0.000 0.843 487 G HN 1.045 nan 8.290 nan 0.000 0.578 488 A N 0.571 123.339 122.820 -0.087 0.000 1.948 488 A HA -0.117 4.203 4.320 0.001 0.000 0.220 488 A C 2.167 179.649 177.584 -0.171 0.000 1.177 488 A CA 2.045 53.995 52.037 -0.146 0.000 0.636 488 A CB -0.297 18.633 19.000 -0.116 0.000 0.815 488 A HN 0.765 nan 8.150 nan 0.000 0.449 489 E N -0.260 119.873 120.200 -0.111 0.000 2.409 489 E HA -0.161 4.189 4.350 0.001 0.000 0.198 489 E C 0.845 177.428 176.600 -0.028 0.000 1.024 489 E CA 1.018 57.368 56.400 -0.084 0.000 0.861 489 E CB -0.189 29.484 29.700 -0.045 0.000 0.788 489 E HN 0.432 nan 8.360 nan 0.000 0.521 490 K N 0.772 121.140 120.400 -0.053 0.000 2.367 490 K HA 0.201 4.522 4.320 0.001 0.000 0.194 490 K C 0.278 176.804 176.600 -0.123 0.000 1.027 490 K CA -0.058 56.213 56.287 -0.027 0.000 1.075 490 K CB 0.871 33.387 32.500 0.027 0.000 0.845 490 K HN -0.000 nan 8.250 nan 0.000 0.529 491 V N 1.246 120.999 119.914 -0.268 0.000 2.470 491 V HA 0.254 4.374 4.120 0.001 0.000 0.276 491 V C 1.079 176.858 176.094 -0.525 0.000 1.040 491 V CA -0.081 61.968 62.300 -0.418 0.000 1.008 491 V CB 1.079 32.521 31.823 -0.635 0.000 0.990 491 V HN 0.329 nan 8.190 nan 0.000 0.477 492 G N 4.848 113.398 108.800 -0.417 0.000 4.637 492 G HA2 0.477 4.437 3.960 0.001 0.000 0.294 492 G HA3 0.477 4.437 3.960 0.001 0.000 0.294 492 G C -0.801 174.055 174.900 -0.073 0.000 1.215 492 G CA -0.038 44.786 45.100 -0.460 0.000 0.943 492 G HN 0.519 nan 8.290 nan 0.000 0.572 493 L N 0.708 121.873 121.223 -0.096 0.000 2.438 493 L HA 0.768 5.108 4.340 0.001 0.000 0.270 493 L C -1.318 175.610 176.870 0.097 0.000 0.972 493 L CA -0.858 54.047 54.840 0.107 0.000 0.831 493 L CB 2.397 44.542 42.059 0.144 0.000 1.273 493 L HN -0.112 nan 8.230 nan 0.000 0.405 494 V N 6.125 126.052 119.914 0.022 0.000 2.487 494 V HA 0.537 4.657 4.120 0.001 0.000 0.298 494 V C -0.074 176.127 176.094 0.179 0.000 1.028 494 V CA -0.497 61.828 62.300 0.041 0.000 0.860 494 V CB 1.582 33.275 31.823 -0.216 0.000 0.991 494 V HN 0.666 nan 8.190 nan 0.000 0.427 495 L N 3.248 124.577 121.223 0.176 0.000 2.332 495 L HA 0.619 4.960 4.340 0.001 0.000 0.269 495 L C -0.022 176.878 176.870 0.049 0.000 1.016 495 L CA -0.909 53.968 54.840 0.061 0.000 0.809 495 L CB 1.728 43.781 42.059 -0.010 0.000 1.280 495 L HN 0.519 nan 8.230 nan 0.000 0.447 496 Q N 0.000 119.733 119.800 -0.112 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 496 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481