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 3iu2_1_A DATA FIRST_RESID 115 DATA SEQUENCE RSYQFWDTQP VPKLGEVVNT HGPVEPDKDN IRQEPYTLPQ GFTWDALDLG DATA SEQUENCE DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP GWLPQWHCGV DATA SEQUENCE RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL RSKRVAPVLI DATA SEQUENCE REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR KLIEVKFSHL DATA SEQUENCE SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT RYLKQFHLTP DATA SEQUENCE VMSQEEVEHW FYPQENIIDT FVVENANGEV TDFLSFYTLP STIMNHPTHK DATA SEQUENCE SLKAAYSFYN VHTQTPLLDL MSDALVLAKM KGFDVFNALD LMENKTFLEK DATA SEQUENCE LKFGIGDGNL QYYLYNWKCP SMGAEKVGLV LQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.293 176.300 -0.011 0.000 0.893 115 R CA 0.000 56.199 56.100 0.166 0.000 0.921 115 R CB 0.000 30.509 30.300 0.348 0.000 0.687 116 S N 0.505 116.144 115.700 -0.101 0.000 2.489 116 S HA 0.696 5.167 4.470 0.003 0.000 0.291 116 S C -1.285 173.214 174.600 -0.167 0.000 1.151 116 S CA -0.262 57.917 58.200 -0.035 0.000 1.082 116 S CB 0.912 64.104 63.200 -0.012 0.000 1.019 116 S HN 0.392 nan 8.310 nan 0.000 0.492 117 Y N 2.034 122.393 120.300 0.099 0.000 2.447 117 Y HA 0.258 4.809 4.550 0.002 0.000 0.325 117 Y C 1.320 177.296 175.900 0.126 0.000 0.976 117 Y CA -0.543 57.648 58.100 0.152 0.000 1.280 117 Y CB 1.032 39.633 38.460 0.236 0.000 1.104 117 Y HN 0.732 nan 8.280 nan 0.000 0.486 118 Q N 2.141 122.061 119.800 0.199 0.000 2.133 118 Q HA -0.251 4.091 4.340 0.003 0.000 0.208 118 Q C 1.323 177.416 176.000 0.156 0.000 0.991 118 Q CA 2.368 58.256 55.803 0.141 0.000 0.867 118 Q CB -0.013 28.787 28.738 0.102 0.000 0.911 118 Q HN 0.800 nan 8.270 nan 0.000 0.417 119 F N -1.349 118.616 119.950 0.025 0.000 2.188 119 F HA 0.031 4.559 4.527 0.002 0.000 0.289 119 F C 1.277 176.986 175.800 -0.152 0.000 1.082 119 F CA 0.780 58.693 58.000 -0.145 0.000 1.282 119 F CB -0.594 38.214 39.000 -0.319 0.000 1.060 119 F HN 0.089 nan 8.300 nan 0.000 0.493 120 W N 1.353 122.608 121.300 -0.075 0.000 2.392 120 W HA -0.139 4.525 4.660 0.007 0.000 0.279 120 W C 1.869 178.265 176.519 -0.205 0.000 1.225 120 W CA 0.906 58.097 57.345 -0.257 0.000 1.233 120 W CB -0.366 28.994 29.460 -0.166 0.000 1.122 120 W HN 0.002 nan 8.180 nan 0.000 0.561 121 D N -0.859 119.612 120.400 0.118 0.000 2.309 121 D HA -0.135 4.507 4.640 0.003 0.000 0.212 121 D C 2.142 178.421 176.300 -0.034 0.000 0.968 121 D CA 1.856 55.896 54.000 0.066 0.000 0.882 121 D CB -0.645 40.218 40.800 0.105 0.000 0.918 121 D HN 0.233 nan 8.370 nan 0.000 0.503 122 T N -2.554 111.912 114.554 -0.146 0.000 3.107 122 T HA 0.037 4.389 4.350 0.003 0.000 0.249 122 T C 0.829 175.412 174.700 -0.195 0.000 1.096 122 T CA -0.163 61.838 62.100 -0.164 0.000 1.012 122 T CB 0.393 69.149 68.868 -0.187 0.000 0.977 122 T HN -0.185 nan 8.240 nan 0.000 0.527 123 Q N 2.175 121.840 119.800 -0.226 0.000 2.226 123 Q HA 0.360 4.702 4.340 0.003 0.000 0.256 123 Q C -2.602 173.329 176.000 -0.114 0.000 0.962 123 Q CA -2.730 52.965 55.803 -0.181 0.000 0.887 123 Q CB 1.590 30.211 28.738 -0.194 0.000 1.282 123 Q HN 0.138 nan 8.270 nan 0.000 0.449 124 P HA 0.041 nan 4.420 nan 0.000 0.235 124 P C -0.501 176.659 177.300 -0.233 0.000 1.765 124 P CA 0.142 63.121 63.100 -0.202 0.000 1.034 124 P CB -0.302 31.274 31.700 -0.206 0.000 1.984 125 V N -0.973 118.875 119.914 -0.109 0.000 3.001 125 V HA 0.747 4.869 4.120 0.003 0.000 0.314 125 V C -2.853 173.218 176.094 -0.038 0.000 1.099 125 V CA -3.141 59.128 62.300 -0.052 0.000 0.989 125 V CB 1.575 33.404 31.823 0.011 0.000 1.040 125 V HN -0.091 nan 8.190 nan 0.000 0.434 126 P HA 0.332 nan 4.420 nan 0.000 0.272 126 P C -0.749 176.534 177.300 -0.029 0.000 1.230 126 P CA -0.352 62.727 63.100 -0.035 0.000 0.788 126 P CB 0.336 32.015 31.700 -0.036 0.000 0.949 127 K N 1.111 121.500 120.400 -0.018 0.000 2.295 127 K HA 0.231 4.553 4.320 0.003 0.000 0.270 127 K C 0.186 176.786 176.600 0.000 0.000 1.011 127 K CA -0.556 55.730 56.287 -0.001 0.000 0.953 127 K CB 0.203 32.712 32.500 0.015 0.000 0.956 127 K HN 0.387 nan 8.250 nan 0.000 0.477 128 L N 1.545 122.776 121.223 0.014 0.000 2.490 128 L HA -0.069 4.272 4.340 0.003 0.000 0.274 128 L C 1.452 178.343 176.870 0.036 0.000 1.201 128 L CA 1.033 55.891 54.840 0.031 0.000 0.869 128 L CB 0.182 42.287 42.059 0.077 0.000 1.123 128 L HN 1.109 nan 8.230 nan 0.000 0.484 129 G N 1.887 110.701 108.800 0.024 0.000 2.253 129 G HA2 -0.291 3.670 3.960 0.003 0.000 0.251 129 G HA3 -0.291 3.670 3.960 0.003 0.000 0.251 129 G C 0.209 175.112 174.900 0.005 0.000 0.998 129 G CA 0.331 45.443 45.100 0.019 0.000 0.621 129 G HN 0.775 nan 8.290 nan 0.000 0.524 130 E N 1.095 121.294 120.200 -0.001 0.000 2.257 130 E HA 0.507 4.859 4.350 0.003 0.000 0.278 130 E C 0.197 176.781 176.600 -0.026 0.000 1.049 130 E CA -0.763 55.628 56.400 -0.015 0.000 0.876 130 E CB 1.523 31.211 29.700 -0.019 0.000 1.035 130 E HN 0.243 nan 8.360 nan 0.000 0.419 131 V N 4.568 124.464 119.914 -0.030 0.000 2.508 131 V HA 0.078 4.199 4.120 0.003 0.000 0.281 131 V C 0.110 176.166 176.094 -0.062 0.000 1.041 131 V CA -0.624 61.651 62.300 -0.041 0.000 1.016 131 V CB 0.935 32.737 31.823 -0.035 0.000 0.984 131 V HN 0.587 nan 8.190 nan 0.000 0.478 132 V N 4.862 124.726 119.914 -0.083 0.000 2.398 132 V HA 0.372 4.493 4.120 0.003 0.000 0.286 132 V C 0.370 176.366 176.094 -0.163 0.000 1.026 132 V CA -0.414 61.811 62.300 -0.124 0.000 0.868 132 V CB 1.387 33.125 31.823 -0.141 0.000 0.982 132 V HN 0.931 nan 8.190 nan 0.000 0.443 133 N N 1.579 120.182 118.700 -0.162 0.000 2.200 133 N HA 0.123 4.865 4.740 0.003 0.000 0.224 133 N C 0.311 175.707 175.510 -0.189 0.000 1.179 133 N CA -0.002 52.948 53.050 -0.167 0.000 0.877 133 N CB 0.929 39.357 38.487 -0.098 0.000 1.072 133 N HN 0.865 nan 8.380 nan 0.000 0.519 134 T N -2.566 111.838 114.554 -0.250 0.000 2.927 134 T HA 0.530 4.882 4.350 0.003 0.000 0.286 134 T C -0.863 173.591 174.700 -0.409 0.000 1.040 134 T CA -0.630 61.346 62.100 -0.207 0.000 1.010 134 T CB 1.707 70.484 68.868 -0.152 0.000 1.177 134 T HN -0.023 nan 8.240 nan 0.000 0.546 135 H N -1.172 117.759 119.070 -0.231 0.000 2.840 135 H HA 0.741 5.298 4.556 0.002 0.000 0.340 135 H C 0.400 175.431 175.328 -0.496 0.000 1.004 135 H CA 0.106 55.984 56.048 -0.283 0.000 1.288 135 H CB 1.516 31.218 29.762 -0.101 0.000 1.607 135 H HN 1.261 nan 8.280 nan 0.000 0.522 136 G N 2.305 110.510 108.800 -0.992 0.000 2.341 136 G HA2 0.148 4.110 3.960 0.003 0.000 0.293 136 G HA3 0.148 4.110 3.960 0.003 0.000 0.293 136 G C -3.223 170.882 174.900 -1.325 0.000 1.298 136 G CA -1.176 43.120 45.100 -1.339 0.000 0.868 136 G HN 0.378 nan 8.290 nan 0.000 0.540 137 P HA 0.317 nan 4.420 nan 0.000 0.275 137 P C 1.069 178.259 177.300 -0.183 0.000 1.228 137 P CA -0.178 62.794 63.100 -0.214 0.000 0.786 137 P CB 1.623 33.336 31.700 0.022 0.000 0.927 138 V N 1.555 121.410 119.914 -0.098 0.000 2.453 138 V HA -0.127 3.995 4.120 0.003 0.000 0.247 138 V C 1.265 177.315 176.094 -0.074 0.000 1.048 138 V CA 1.768 64.009 62.300 -0.098 0.000 1.049 138 V CB -1.039 30.731 31.823 -0.089 0.000 0.672 138 V HN 0.696 nan 8.190 nan 0.000 0.457 139 E N 0.342 120.515 120.200 -0.045 0.000 2.393 139 E HA 0.500 4.851 4.350 0.003 0.000 0.273 139 E C -3.025 173.544 176.600 -0.053 0.000 0.918 139 E CA -2.363 54.011 56.400 -0.044 0.000 0.773 139 E CB 1.881 31.564 29.700 -0.029 0.000 1.275 139 E HN 0.010 nan 8.360 nan 0.000 0.451 140 P HA 0.106 nan 4.420 nan 0.000 0.274 140 P C -0.665 176.490 177.300 -0.242 0.000 1.246 140 P CA -0.334 62.694 63.100 -0.120 0.000 0.795 140 P CB 0.365 32.002 31.700 -0.105 0.000 1.006 141 D N 0.799 120.972 120.400 -0.379 0.000 2.488 141 D HA 0.028 4.670 4.640 0.003 0.000 0.238 141 D C 0.363 176.249 176.300 -0.690 0.000 1.138 141 D CA 0.647 54.105 54.000 -0.904 0.000 0.873 141 D CB 0.218 40.527 40.800 -0.820 0.000 1.183 141 D HN 0.178 nan 8.370 nan 0.000 0.458 142 K N 1.906 121.810 120.400 -0.825 0.000 2.276 142 K HA 0.080 4.402 4.320 0.003 0.000 0.283 142 K C 0.171 176.685 176.600 -0.143 0.000 1.044 142 K CA -0.359 55.747 56.287 -0.302 0.000 0.944 142 K CB 0.966 33.382 32.500 -0.140 0.000 1.012 142 K HN 0.246 nan 8.250 nan 0.000 0.472 143 D N 1.636 121.993 120.400 -0.072 0.000 2.367 143 D HA 0.020 4.661 4.640 0.003 0.000 0.207 143 D C -0.581 175.734 176.300 0.025 0.000 1.034 143 D CA 0.579 54.571 54.000 -0.014 0.000 0.861 143 D CB 0.279 41.065 40.800 -0.025 0.000 0.943 143 D HN 0.457 nan 8.370 nan 0.000 0.515 144 N N 0.058 118.775 118.700 0.029 0.000 2.295 144 N HA 0.341 5.083 4.740 0.003 0.000 0.293 144 N C -1.067 174.483 175.510 0.066 0.000 1.040 144 N CA -0.536 52.540 53.050 0.043 0.000 0.840 144 N CB 2.420 40.924 38.487 0.029 0.000 1.468 144 N HN -0.219 nan 8.380 nan 0.000 0.478 145 I N 0.873 121.489 120.570 0.077 0.000 2.465 145 I HA 0.359 4.530 4.170 0.003 0.000 0.291 145 I C 0.579 176.729 176.117 0.056 0.000 1.014 145 I CA -0.694 60.666 61.300 0.101 0.000 1.093 145 I CB 1.567 39.646 38.000 0.132 0.000 1.267 145 I HN 0.515 nan 8.210 nan 0.000 0.431 146 R N 4.627 125.154 120.500 0.044 0.000 2.485 146 R HA -0.062 4.279 4.340 0.003 0.000 0.304 146 R C 0.783 177.050 176.300 -0.055 0.000 0.934 146 R CA 0.560 56.643 56.100 -0.028 0.000 1.102 146 R CB 0.521 30.763 30.300 -0.097 0.000 0.906 146 R HN 0.633 nan 8.270 nan 0.000 0.407 147 Q N 2.078 121.847 119.800 -0.053 0.000 2.331 147 Q HA -0.070 4.271 4.340 0.003 0.000 0.203 147 Q C -0.347 175.605 176.000 -0.080 0.000 0.944 147 Q CA 0.975 56.748 55.803 -0.050 0.000 0.892 147 Q CB 0.387 29.108 28.738 -0.029 0.000 0.983 147 Q HN 0.595 nan 8.270 nan 0.000 0.482 148 E N 0.844 120.976 120.200 -0.113 0.000 2.191 148 E HA 0.262 4.613 4.350 0.003 0.000 0.274 148 E C -2.499 173.981 176.600 -0.200 0.000 0.948 148 E CA -2.485 53.848 56.400 -0.112 0.000 0.802 148 E CB 0.821 30.479 29.700 -0.070 0.000 1.137 148 E HN -0.107 nan 8.360 nan 0.000 0.397 149 P HA -0.029 nan 4.420 nan 0.000 0.269 149 P C -0.817 176.456 177.300 -0.046 0.000 1.215 149 P CA 0.052 63.037 63.100 -0.191 0.000 0.780 149 P CB 0.246 31.838 31.700 -0.181 0.000 0.898 150 Y N -0.440 119.933 120.300 0.122 0.000 2.426 150 Y HA 0.065 4.617 4.550 0.003 0.000 0.344 150 Y C 1.554 177.694 175.900 0.400 0.000 1.256 150 Y CA 0.558 58.798 58.100 0.233 0.000 1.451 150 Y CB -0.028 38.549 38.460 0.197 0.000 1.342 150 Y HN 0.197 nan 8.280 nan 0.000 0.600 151 T N 4.372 119.172 114.554 0.410 0.000 2.794 151 T HA 0.343 4.695 4.350 0.003 0.000 0.296 151 T C -0.075 174.721 174.700 0.159 0.000 0.949 151 T CA -0.509 61.742 62.100 0.251 0.000 1.101 151 T CB 0.004 68.970 68.868 0.164 0.000 0.905 151 T HN 0.315 nan 8.240 nan 0.000 0.516 152 L N 4.548 125.777 121.223 0.010 0.000 2.416 152 L HA 0.443 4.785 4.340 0.003 0.000 0.262 152 L C -1.774 175.086 176.870 -0.018 0.000 1.093 152 L CA -2.382 52.381 54.840 -0.128 0.000 0.801 152 L CB 0.265 42.090 42.059 -0.390 0.000 1.191 152 L HN 0.391 nan 8.230 nan 0.000 0.459 153 P HA -0.024 nan 4.420 nan 0.000 0.267 153 P C -1.179 176.250 177.300 0.216 0.000 1.201 153 P CA -0.304 62.860 63.100 0.107 0.000 0.775 153 P CB 0.205 31.968 31.700 0.106 0.000 0.854 154 Q N 1.316 121.193 119.800 0.127 0.000 2.364 154 Q HA 0.245 4.586 4.340 0.003 0.000 0.267 154 Q C 0.939 176.905 176.000 -0.058 0.000 0.999 154 Q CA 0.437 56.266 55.803 0.042 0.000 0.886 154 Q CB -0.224 28.521 28.738 0.012 0.000 1.243 154 Q HN 0.859 nan 8.270 nan 0.000 0.415 155 G N 1.600 110.300 108.800 -0.167 0.000 2.175 155 G HA2 -0.239 3.722 3.960 0.003 0.000 0.244 155 G HA3 -0.239 3.722 3.960 0.003 0.000 0.244 155 G C -0.441 174.090 174.900 -0.615 0.000 0.982 155 G CA -0.075 44.782 45.100 -0.406 0.000 0.641 155 G HN 0.529 nan 8.290 nan 0.000 0.527 156 F N 0.283 120.170 119.950 -0.106 0.000 2.522 156 F HA 0.783 5.312 4.527 0.003 0.000 0.324 156 F C 0.447 176.129 175.800 -0.196 0.000 1.077 156 F CA -0.360 57.549 58.000 -0.150 0.000 0.944 156 F CB 2.531 41.414 39.000 -0.195 0.000 1.175 156 F HN 0.046 nan 8.300 nan 0.000 0.468 157 T N 1.116 115.666 114.554 -0.006 0.000 2.906 157 T HA 0.437 4.789 4.350 0.003 0.000 0.295 157 T C -1.344 173.297 174.700 -0.100 0.000 1.061 157 T CA -0.596 61.458 62.100 -0.077 0.000 1.000 157 T CB 0.692 69.572 68.868 0.019 0.000 1.103 157 T HN 0.458 nan 8.240 nan 0.000 0.486 158 W N 1.983 123.341 121.300 0.096 0.000 2.170 158 W HA 0.508 5.169 4.660 0.002 0.000 0.336 158 W C 0.193 176.766 176.519 0.089 0.000 1.283 158 W CA -0.007 57.391 57.345 0.088 0.000 1.224 158 W CB 0.487 29.991 29.460 0.073 0.000 1.132 158 W HN 0.539 nan 8.180 nan 0.000 0.571 159 D N 0.875 121.505 120.400 0.382 0.000 2.891 159 D HA 0.367 5.009 4.640 0.003 0.000 0.224 159 D C -1.098 175.358 176.300 0.259 0.000 1.321 159 D CA -0.546 53.609 54.000 0.258 0.000 0.929 159 D CB 1.047 41.963 40.800 0.194 0.000 1.551 159 D HN 0.409 nan 8.370 nan 0.000 0.574 160 A N 4.065 127.010 122.820 0.208 0.000 2.454 160 A HA 0.493 4.815 4.320 0.003 0.000 0.260 160 A C -0.029 177.688 177.584 0.222 0.000 1.106 160 A CA -0.176 51.987 52.037 0.210 0.000 0.780 160 A CB 0.105 19.192 19.000 0.145 0.000 1.044 160 A HN 0.617 nan 8.150 nan 0.000 0.498 161 L N 2.843 124.241 121.223 0.292 0.000 2.265 161 L HA 0.221 4.562 4.340 0.003 0.000 0.288 161 L C -0.006 177.000 176.870 0.226 0.000 1.058 161 L CA -0.641 54.339 54.840 0.233 0.000 0.809 161 L CB 1.032 43.221 42.059 0.216 0.000 1.179 161 L HN 0.657 nan 8.230 nan 0.000 0.429 162 D N 4.378 124.869 120.400 0.151 0.000 2.422 162 D HA 0.129 4.771 4.640 0.003 0.000 0.227 162 D C 0.937 177.271 176.300 0.056 0.000 1.190 162 D CA -0.094 53.985 54.000 0.132 0.000 0.905 162 D CB 0.964 41.827 40.800 0.106 0.000 1.034 162 D HN 0.446 nan 8.370 nan 0.000 0.507 163 L N 2.492 123.724 121.223 0.015 0.000 2.551 163 L HA 0.075 4.416 4.340 0.003 0.000 0.228 163 L C 2.265 179.080 176.870 -0.091 0.000 1.153 163 L CA 0.514 55.300 54.840 -0.091 0.000 0.851 163 L CB 0.010 41.942 42.059 -0.212 0.000 0.959 163 L HN 0.396 nan 8.230 nan 0.000 0.451 164 G N -1.122 107.644 108.800 -0.058 0.000 2.744 164 G HA2 -0.157 3.804 3.960 0.003 0.000 0.211 164 G HA3 -0.157 3.804 3.960 0.003 0.000 0.211 164 G C 0.437 175.330 174.900 -0.012 0.000 1.143 164 G CA -0.086 44.993 45.100 -0.035 0.000 0.788 164 G HN 0.288 nan 8.290 nan 0.000 0.534 165 D N -0.073 120.324 120.400 -0.004 0.000 2.280 165 D HA 0.192 4.834 4.640 0.003 0.000 0.243 165 D C 1.397 177.689 176.300 -0.014 0.000 1.129 165 D CA -0.632 53.368 54.000 0.000 0.000 0.848 165 D CB 1.392 42.201 40.800 0.015 0.000 1.107 165 D HN -0.066 nan 8.370 nan 0.000 0.471 166 R N 3.119 123.610 120.500 -0.015 0.000 2.105 166 R HA -0.081 4.260 4.340 0.003 0.000 0.239 166 R C 2.006 178.294 176.300 -0.019 0.000 1.135 166 R CA 2.082 58.168 56.100 -0.023 0.000 0.967 166 R CB -0.768 29.520 30.300 -0.021 0.000 0.861 166 R HN 0.582 nan 8.270 nan 0.000 0.442 167 G N -0.816 107.979 108.800 -0.008 0.000 2.402 167 G HA2 -0.170 3.791 3.960 0.003 0.000 0.216 167 G HA3 -0.170 3.791 3.960 0.003 0.000 0.216 167 G C 1.393 176.293 174.900 -0.000 0.000 1.162 167 G CA 0.880 45.979 45.100 -0.001 0.000 0.777 167 G HN 0.237 nan 8.290 nan 0.000 0.539 168 V N 0.752 120.665 119.914 -0.002 0.000 2.358 168 V HA -0.104 4.018 4.120 0.003 0.000 0.246 168 V C 2.659 178.728 176.094 -0.042 0.000 1.047 168 V CA 1.469 63.764 62.300 -0.008 0.000 1.035 168 V CB -0.481 31.347 31.823 0.009 0.000 0.658 168 V HN 0.329 nan 8.190 nan 0.000 0.452 169 L N 0.607 121.799 121.223 -0.053 0.000 2.042 169 L HA -0.174 4.168 4.340 0.003 0.000 0.210 169 L C 2.365 179.211 176.870 -0.040 0.000 1.076 169 L CA 2.189 56.980 54.840 -0.082 0.000 0.749 169 L CB -0.782 41.229 42.059 -0.080 0.000 0.893 169 L HN 0.242 nan 8.230 nan 0.000 0.432 170 K N -0.028 120.366 120.400 -0.009 0.000 2.097 170 K HA -0.144 4.177 4.320 0.003 0.000 0.205 170 K C 1.951 178.603 176.600 0.086 0.000 1.050 170 K CA 1.531 57.847 56.287 0.049 0.000 0.938 170 K CB -0.155 32.355 32.500 0.017 0.000 0.718 170 K HN 0.517 nan 8.250 nan 0.000 0.442 171 E N -0.123 120.092 120.200 0.025 0.000 2.085 171 E HA -0.213 4.139 4.350 0.003 0.000 0.194 171 E C 1.855 178.433 176.600 -0.038 0.000 0.994 171 E CA 1.320 57.727 56.400 0.011 0.000 0.801 171 E CB -0.210 29.492 29.700 0.003 0.000 0.743 171 E HN 0.188 nan 8.360 nan 0.000 0.453 172 L N 0.516 121.670 121.223 -0.115 0.000 2.046 172 L HA -0.202 4.140 4.340 0.003 0.000 0.208 172 L C 2.305 179.053 176.870 -0.204 0.000 1.077 172 L CA 1.682 56.361 54.840 -0.267 0.000 0.747 172 L CB -0.750 41.020 42.059 -0.482 0.000 0.896 172 L HN 0.146 nan 8.230 nan 0.000 0.432 173 Y N 0.120 120.311 120.300 -0.181 0.000 2.114 173 Y HA -0.328 4.223 4.550 0.002 0.000 0.282 173 Y C 2.353 178.222 175.900 -0.051 0.000 1.165 173 Y CA 2.642 60.677 58.100 -0.108 0.000 1.148 173 Y CB -0.876 37.547 38.460 -0.062 0.000 0.972 173 Y HN 0.230 nan 8.280 nan 0.000 0.504 174 T N 1.281 115.758 114.554 -0.128 0.000 2.777 174 T HA -0.169 4.183 4.350 0.003 0.000 0.266 174 T C 1.801 176.413 174.700 -0.147 0.000 1.040 174 T CA 1.331 63.342 62.100 -0.148 0.000 1.141 174 T CB -0.682 68.215 68.868 0.048 0.000 0.868 174 T HN 0.375 nan 8.240 nan 0.000 0.444 175 L N 1.111 122.278 121.223 -0.094 0.000 2.013 175 L HA -0.054 4.287 4.340 0.003 0.000 0.212 175 L C 2.108 178.931 176.870 -0.078 0.000 1.073 175 L CA 1.775 56.586 54.840 -0.048 0.000 0.753 175 L CB -0.686 41.360 42.059 -0.022 0.000 0.890 175 L HN 0.248 nan 8.230 nan 0.000 0.432 176 L N -0.316 120.816 121.223 -0.152 0.000 2.072 176 L HA -0.177 4.164 4.340 0.003 0.000 0.205 176 L C 2.537 179.386 176.870 -0.035 0.000 1.079 176 L CA 1.463 56.247 54.840 -0.093 0.000 0.752 176 L CB -0.989 40.926 42.059 -0.240 0.000 0.906 176 L HN 0.525 nan 8.230 nan 0.000 0.436 177 N N 0.822 119.373 118.700 -0.248 0.000 2.149 177 N HA -0.240 4.501 4.740 0.003 0.000 0.188 177 N C 1.492 176.955 175.510 -0.078 0.000 1.019 177 N CA 1.768 54.678 53.050 -0.234 0.000 0.857 177 N CB 0.138 38.288 38.487 -0.560 0.000 0.997 177 N HN 0.495 nan 8.380 nan 0.000 0.426 178 E N -0.994 119.155 120.200 -0.085 0.000 2.400 178 E HA 0.126 4.478 4.350 0.003 0.000 0.195 178 E C 0.449 177.005 176.600 -0.075 0.000 1.012 178 E CA 0.212 56.574 56.400 -0.063 0.000 0.875 178 E CB 0.313 29.973 29.700 -0.065 0.000 0.859 178 E HN 0.412 nan 8.360 nan 0.000 0.498 179 N N -0.673 118.005 118.700 -0.038 0.000 2.118 179 N HA 0.023 4.765 4.740 0.003 0.000 0.226 179 N C -0.434 175.155 175.510 0.131 0.000 1.305 179 N CA -0.045 52.988 53.050 -0.029 0.000 0.890 179 N CB 0.822 39.228 38.487 -0.134 0.000 1.118 179 N HN 0.012 nan 8.380 nan 0.000 0.511 180 Y N 1.872 122.195 120.300 0.039 0.000 2.488 180 Y HA 0.270 4.822 4.550 0.003 0.000 0.385 180 Y C 0.834 176.795 175.900 0.101 0.000 1.371 180 Y CA -0.690 57.486 58.100 0.126 0.000 1.712 180 Y CB 0.251 38.860 38.460 0.248 0.000 1.715 180 Y HN -0.340 nan 8.280 nan 0.000 0.607 181 V N 2.862 122.595 119.914 -0.302 0.000 2.557 181 V HA -0.004 4.118 4.120 0.003 0.000 0.301 181 V C -0.276 175.625 176.094 -0.321 0.000 1.026 181 V CA 0.267 62.355 62.300 -0.354 0.000 1.137 181 V CB -0.309 31.280 31.823 -0.390 0.000 0.917 181 V HN 0.565 nan 8.190 nan 0.000 0.484 182 E N 3.063 123.124 120.200 -0.233 0.000 2.235 182 E HA 0.335 4.687 4.350 0.003 0.000 0.265 182 E C -0.556 175.931 176.600 -0.188 0.000 0.940 182 E CA -0.834 55.452 56.400 -0.189 0.000 0.819 182 E CB 1.364 31.004 29.700 -0.099 0.000 1.206 182 E HN 0.865 nan 8.360 nan 0.000 0.409 183 D N 0.946 121.276 120.400 -0.117 0.000 2.384 183 D HA -0.051 4.590 4.640 0.003 0.000 0.244 183 D C 0.050 176.315 176.300 -0.059 0.000 1.251 183 D CA -0.172 53.782 54.000 -0.076 0.000 0.961 183 D CB 0.742 41.574 40.800 0.053 0.000 1.116 183 D HN 0.264 nan 8.370 nan 0.000 0.484 184 D N -0.672 119.696 120.400 -0.054 0.000 2.310 184 D HA -0.089 4.553 4.640 0.003 0.000 0.212 184 D C 0.587 176.864 176.300 -0.038 0.000 0.965 184 D CA 0.768 54.740 54.000 -0.046 0.000 0.879 184 D CB 0.033 40.806 40.800 -0.046 0.000 0.921 184 D HN 0.383 nan 8.370 nan 0.000 0.510 185 D N 0.027 120.409 120.400 -0.029 0.000 2.349 185 D HA 0.016 4.657 4.640 0.003 0.000 0.214 185 D C -0.194 176.072 176.300 -0.056 0.000 1.063 185 D CA -0.055 53.923 54.000 -0.036 0.000 0.847 185 D CB -0.096 40.689 40.800 -0.026 0.000 0.933 185 D HN 0.147 nan 8.370 nan 0.000 0.513 186 N N -0.304 118.362 118.700 -0.057 0.000 2.738 186 N HA -0.209 4.532 4.740 0.003 0.000 0.249 186 N C 0.687 176.120 175.510 -0.127 0.000 1.047 186 N CA 0.440 53.445 53.050 -0.075 0.000 0.707 186 N CB -0.918 37.532 38.487 -0.063 0.000 0.937 186 N HN 0.260 nan 8.380 nan 0.000 0.545 187 M N -1.544 117.942 119.600 -0.190 0.000 2.393 187 M HA 0.253 4.734 4.480 0.003 0.000 0.270 187 M C -0.554 175.313 176.300 -0.722 0.000 1.127 187 M CA 0.641 55.655 55.300 -0.476 0.000 1.104 187 M CB 0.613 32.824 32.600 -0.648 0.000 1.523 187 M HN 0.028 nan 8.290 nan 0.000 0.546 188 F N -0.037 119.902 119.950 -0.019 0.000 2.578 188 F HA 0.577 5.106 4.527 0.004 0.000 0.311 188 F C -0.258 175.490 175.800 -0.087 0.000 1.094 188 F CA -0.946 57.043 58.000 -0.019 0.000 0.923 188 F CB 1.489 40.499 39.000 0.016 0.000 1.230 188 F HN -0.201 nan 8.300 nan 0.000 0.450 189 R N 2.418 122.988 120.500 0.117 0.000 2.628 189 R HA 0.551 4.892 4.340 0.003 0.000 0.288 189 R C -1.199 175.168 176.300 0.112 0.000 0.980 189 R CA -0.739 55.372 56.100 0.018 0.000 0.891 189 R CB 1.378 31.704 30.300 0.044 0.000 1.188 189 R HN 0.638 nan 8.270 nan 0.000 0.450 190 F N 1.753 121.807 119.950 0.173 0.000 2.602 190 F HA -0.061 4.466 4.527 0.001 0.000 0.367 190 F C 1.083 176.963 175.800 0.133 0.000 1.126 190 F CA 0.366 58.454 58.000 0.146 0.000 1.321 190 F CB 0.571 39.727 39.000 0.261 0.000 1.094 190 F HN 0.517 nan 8.300 nan 0.000 0.594 191 D N 2.831 123.378 120.400 0.245 0.000 2.739 191 D HA 0.150 4.791 4.640 0.003 0.000 0.335 191 D C -1.022 175.349 176.300 0.118 0.000 1.216 191 D CA -0.413 53.688 54.000 0.170 0.000 0.808 191 D CB -0.310 40.591 40.800 0.168 0.000 1.121 191 D HN 0.196 nan 8.370 nan 0.000 0.499 192 Y N 1.016 121.352 120.300 0.060 0.000 2.721 192 Y HA 0.028 4.579 4.550 0.002 0.000 0.329 192 Y C 1.676 177.674 175.900 0.162 0.000 1.211 192 Y CA 0.162 58.227 58.100 -0.058 0.000 1.512 192 Y CB 0.482 38.880 38.460 -0.103 0.000 1.249 192 Y HN 0.161 nan 8.280 nan 0.000 0.549 193 S N 4.029 119.900 115.700 0.285 0.000 2.603 193 S HA 0.230 4.702 4.470 0.003 0.000 0.268 193 S C -1.931 172.815 174.600 0.243 0.000 1.317 193 S CA -1.251 57.105 58.200 0.260 0.000 1.012 193 S CB 1.560 64.855 63.200 0.159 0.000 0.926 193 S HN 0.413 nan 8.310 nan 0.000 0.539 194 P HA -0.055 nan 4.420 nan 0.000 0.215 194 P C 0.999 178.328 177.300 0.048 0.000 1.153 194 P CA 1.213 64.327 63.100 0.023 0.000 0.853 194 P CB -0.015 31.620 31.700 -0.107 0.000 0.788 195 E N -1.449 118.783 120.200 0.054 0.000 2.150 195 E HA -0.148 4.204 4.350 0.003 0.000 0.193 195 E C 1.746 178.433 176.600 0.146 0.000 0.985 195 E CA 0.844 57.281 56.400 0.060 0.000 0.814 195 E CB -1.154 28.561 29.700 0.024 0.000 0.752 195 E HN 0.260 nan 8.360 nan 0.000 0.466 196 F N 0.620 120.626 119.950 0.093 0.000 2.134 196 F HA -0.143 4.385 4.527 0.002 0.000 0.299 196 F C 1.715 177.652 175.800 0.228 0.000 1.097 196 F CA 1.117 59.246 58.000 0.215 0.000 1.264 196 F CB 0.052 39.206 39.000 0.257 0.000 1.001 196 F HN -0.040 nan 8.300 nan 0.000 0.479 197 L N -0.295 121.150 121.223 0.371 0.000 2.083 197 L HA -0.246 4.096 4.340 0.003 0.000 0.209 197 L C 2.466 179.305 176.870 -0.052 0.000 1.083 197 L CA 0.511 55.378 54.840 0.044 0.000 0.752 197 L CB -0.727 41.230 42.059 -0.169 0.000 0.899 197 L HN 0.270 nan 8.230 nan 0.000 0.433 198 L N -0.825 120.387 121.223 -0.018 0.000 2.046 198 L HA -0.252 4.090 4.340 0.003 0.000 0.208 198 L C 2.354 179.227 176.870 0.005 0.000 1.077 198 L CA 2.084 56.883 54.840 -0.068 0.000 0.747 198 L CB -0.769 41.259 42.059 -0.052 0.000 0.896 198 L HN 0.476 nan 8.230 nan 0.000 0.432 199 W N 0.873 122.088 121.300 -0.142 0.000 2.354 199 W HA -0.215 4.445 4.660 0.001 0.000 0.315 199 W C 2.480 179.006 176.519 0.013 0.000 1.206 199 W CA 2.476 59.720 57.345 -0.168 0.000 1.290 199 W CB -0.435 28.801 29.460 -0.372 0.000 1.152 199 W HN 0.198 nan 8.180 nan 0.000 0.489 200 A N -0.188 122.599 122.820 -0.055 0.000 1.972 200 A HA -0.083 4.238 4.320 0.003 0.000 0.219 200 A C 2.009 179.669 177.584 0.126 0.000 1.169 200 A CA 1.802 53.842 52.037 0.003 0.000 0.635 200 A CB -0.712 18.430 19.000 0.237 0.000 0.810 200 A HN 0.417 nan 8.150 nan 0.000 0.446 201 L N -2.352 118.873 121.223 0.002 0.000 2.638 201 L HA 0.217 4.559 4.340 0.003 0.000 0.232 201 L C 1.120 177.975 176.870 -0.025 0.000 1.099 201 L CA 0.033 54.873 54.840 0.001 0.000 0.883 201 L CB 0.260 42.170 42.059 -0.248 0.000 1.136 201 L HN 0.137 nan 8.230 nan 0.000 0.492 202 R N 0.987 121.347 120.500 -0.233 0.000 3.135 202 R HA 0.245 4.586 4.340 0.003 0.000 0.343 202 R C -2.372 173.689 176.300 -0.398 0.000 1.227 202 R CA -1.421 54.357 56.100 -0.537 0.000 1.227 202 R CB 0.431 30.167 30.300 -0.940 0.000 1.436 202 R HN 0.058 nan 8.270 nan 0.000 0.595 203 P HA 0.209 nan 4.420 nan 0.000 0.275 203 P C -2.619 174.518 177.300 -0.273 0.000 1.266 203 P CA -1.759 60.781 63.100 -0.933 0.000 0.793 203 P CB 0.068 31.396 31.700 -0.621 0.000 1.074 204 P HA 0.025 nan 4.420 nan 0.000 0.262 204 P C 1.006 178.307 177.300 0.002 0.000 1.182 204 P CA 1.716 64.768 63.100 -0.079 0.000 0.761 204 P CB -0.429 31.221 31.700 -0.084 0.000 0.795 205 G N 2.015 110.785 108.800 -0.050 0.000 2.176 205 G HA2 -0.176 3.785 3.960 0.003 0.000 0.253 205 G HA3 -0.176 3.785 3.960 0.003 0.000 0.253 205 G C 0.103 174.932 174.900 -0.118 0.000 0.979 205 G CA -0.160 44.877 45.100 -0.105 0.000 0.641 205 G HN 0.671 nan 8.290 nan 0.000 0.530 206 W N 0.566 121.829 121.300 -0.062 0.000 2.209 206 W HA 0.548 5.209 4.660 0.002 0.000 0.344 206 W C -0.433 175.968 176.519 -0.196 0.000 1.285 206 W CA -0.441 56.882 57.345 -0.036 0.000 1.267 206 W CB 0.153 29.628 29.460 0.025 0.000 1.167 206 W HN 0.167 nan 8.180 nan 0.000 0.574 207 L N 5.094 126.197 121.223 -0.200 0.000 2.381 207 L HA 0.233 4.575 4.340 0.003 0.000 0.268 207 L C -1.084 175.601 176.870 -0.309 0.000 0.997 207 L CA -2.269 52.218 54.840 -0.587 0.000 0.818 207 L CB 2.509 43.919 42.059 -1.083 0.000 1.310 207 L HN 0.152 nan 8.230 nan 0.000 0.416 208 P HA -0.179 nan 4.420 nan 0.000 0.217 208 P C 1.020 178.285 177.300 -0.057 0.000 1.151 208 P CA 1.025 64.123 63.100 -0.003 0.000 0.828 208 P CB 0.128 31.856 31.700 0.048 0.000 0.788 209 Q N -1.536 118.182 119.800 -0.136 0.000 2.364 209 Q HA -0.147 4.195 4.340 0.003 0.000 0.209 209 Q C 1.090 177.168 176.000 0.130 0.000 0.977 209 Q CA 1.151 56.929 55.803 -0.041 0.000 0.885 209 Q CB -0.981 27.693 28.738 -0.107 0.000 0.941 209 Q HN 0.306 nan 8.270 nan 0.000 0.464 210 W N 1.500 122.725 121.300 -0.125 0.000 3.345 210 W HA 0.196 4.858 4.660 0.004 0.000 0.282 210 W C -0.011 176.519 176.519 0.017 0.000 1.302 210 W CA -0.449 56.840 57.345 -0.093 0.000 1.724 210 W CB -0.450 28.967 29.460 -0.072 0.000 1.104 210 W HN 0.291 nan 8.180 nan 0.000 0.694 211 H N -0.432 118.794 119.070 0.260 0.000 2.628 211 H HA 0.242 4.800 4.556 0.002 0.000 0.250 211 H C -0.214 175.223 175.328 0.182 0.000 1.442 211 H CA -0.504 55.687 56.048 0.239 0.000 1.282 211 H CB 0.695 30.674 29.762 0.361 0.000 1.487 211 H HN -0.266 nan 8.280 nan 0.000 0.544 212 C N 3.983 123.269 119.300 -0.023 0.000 2.200 212 C HA 0.542 5.004 4.460 0.003 0.000 0.328 212 C C 1.109 176.186 174.990 0.144 0.000 1.148 212 C CA -0.308 58.731 59.018 0.035 0.000 1.624 212 C CB -1.675 26.017 27.740 -0.081 0.000 2.167 212 C HN 0.905 nan 8.230 nan 0.000 0.484 213 G N 4.249 113.286 108.800 0.394 0.000 2.437 213 G HA2 0.633 4.595 3.960 0.003 0.000 0.319 213 G HA3 0.633 4.595 3.960 0.003 0.000 0.319 213 G C -1.130 173.993 174.900 0.372 0.000 1.158 213 G CA -0.276 45.097 45.100 0.456 0.000 0.899 213 G HN 0.704 nan 8.290 nan 0.000 0.502 214 V N 1.143 121.208 119.914 0.252 0.000 2.487 214 V HA 0.567 4.689 4.120 0.003 0.000 0.298 214 V C 0.008 176.175 176.094 0.120 0.000 1.028 214 V CA -0.759 61.601 62.300 0.101 0.000 0.860 214 V CB 1.577 33.361 31.823 -0.065 0.000 0.991 214 V HN 0.765 nan 8.190 nan 0.000 0.427 215 R N 2.400 122.970 120.500 0.117 0.000 2.803 215 R HA 0.693 5.035 4.340 0.003 0.000 0.276 215 R C -1.229 175.156 176.300 0.142 0.000 0.978 215 R CA -0.908 55.266 56.100 0.123 0.000 0.939 215 R CB 2.546 32.902 30.300 0.093 0.000 1.179 215 R HN 0.506 nan 8.270 nan 0.000 0.472 216 V N 3.123 123.093 119.914 0.095 0.000 2.521 216 V HA -0.044 4.078 4.120 0.003 0.000 0.286 216 V C 1.627 177.667 176.094 -0.090 0.000 1.034 216 V CA 0.143 62.400 62.300 -0.072 0.000 1.045 216 V CB 1.294 33.052 31.823 -0.108 0.000 0.974 216 V HN 0.689 nan 8.190 nan 0.000 0.480 217 V N 4.332 124.157 119.914 -0.149 0.000 2.287 217 V HA -0.227 3.894 4.120 0.003 0.000 0.248 217 V C 2.340 178.389 176.094 -0.075 0.000 1.053 217 V CA 2.638 64.883 62.300 -0.092 0.000 1.027 217 V CB -0.521 31.238 31.823 -0.107 0.000 0.646 217 V HN 1.105 nan 8.190 nan 0.000 0.447 218 S N 0.697 116.335 115.700 -0.103 0.000 2.348 218 S HA -0.141 4.330 4.470 0.003 0.000 0.219 218 S C 2.073 176.641 174.600 -0.054 0.000 1.033 218 S CA 1.319 59.474 58.200 -0.075 0.000 0.974 218 S CB -0.630 62.517 63.200 -0.089 0.000 0.868 218 S HN 0.687 nan 8.310 nan 0.000 0.459 219 S N 0.790 116.454 115.700 -0.059 0.000 2.470 219 S HA 0.189 4.661 4.470 0.003 0.000 0.225 219 S C 0.905 175.494 174.600 -0.018 0.000 1.006 219 S CA 0.211 58.389 58.200 -0.037 0.000 0.934 219 S CB -0.300 62.875 63.200 -0.042 0.000 0.778 219 S HN 0.353 nan 8.310 nan 0.000 0.517 220 R N 0.028 120.518 120.500 -0.016 0.000 3.922 220 R HA -0.106 4.235 4.340 0.003 0.000 0.447 220 R C -0.030 176.285 176.300 0.024 0.000 1.035 220 R CA 1.270 57.376 56.100 0.009 0.000 1.289 220 R CB -2.512 27.797 30.300 0.015 0.000 1.906 220 R HN 0.703 nan 8.270 nan 0.000 0.540 221 K N 1.744 122.152 120.400 0.014 0.000 2.484 221 K HA 0.067 4.389 4.320 0.003 0.000 0.280 221 K C 0.067 176.702 176.600 0.058 0.000 1.013 221 K CA -0.159 56.144 56.287 0.027 0.000 1.029 221 K CB 0.252 32.751 32.500 -0.000 0.000 0.902 221 K HN 0.045 nan 8.250 nan 0.000 0.481 222 L N 6.593 127.858 121.223 0.070 0.000 2.433 222 L HA 0.016 4.357 4.340 0.003 0.000 0.275 222 L C 0.412 177.356 176.870 0.123 0.000 1.128 222 L CA 0.458 55.355 54.840 0.095 0.000 0.875 222 L CB 1.067 43.170 42.059 0.073 0.000 1.171 222 L HN 0.589 nan 8.230 nan 0.000 0.463 223 V N 1.849 121.845 119.914 0.136 0.000 3.398 223 V HA 0.724 4.846 4.120 0.003 0.000 0.298 223 V C 0.500 176.677 176.094 0.138 0.000 1.496 223 V CA 0.391 62.783 62.300 0.153 0.000 1.044 223 V CB -0.112 31.777 31.823 0.109 0.000 0.880 223 V HN 0.811 nan 8.190 nan 0.000 0.443 224 G N -0.351 108.534 108.800 0.142 0.000 2.698 224 G HA2 0.664 4.625 3.960 0.003 0.000 0.293 224 G HA3 0.664 4.625 3.960 0.003 0.000 0.293 224 G C -2.181 172.895 174.900 0.292 0.000 1.437 224 G CA -0.662 44.532 45.100 0.156 0.000 0.852 224 G HN 0.274 nan 8.290 nan 0.000 0.499 225 F N 0.250 120.255 119.950 0.091 0.000 2.703 225 F HA 0.811 5.339 4.527 0.002 0.000 0.308 225 F C -1.504 174.365 175.800 0.114 0.000 1.126 225 F CA -0.958 57.105 58.000 0.105 0.000 0.959 225 F CB 1.888 40.923 39.000 0.059 0.000 1.297 225 F HN 0.596 nan 8.300 nan 0.000 0.441 226 I N 3.078 123.229 120.570 -0.698 0.000 2.841 226 I HA 0.654 4.825 4.170 0.003 0.000 0.298 226 I C -1.654 174.000 176.117 -0.772 0.000 1.304 226 I CA -0.227 60.771 61.300 -0.503 0.000 1.019 226 I CB 2.238 40.109 38.000 -0.215 0.000 1.282 226 I HN 0.740 nan 8.210 nan 0.000 0.432 227 S N 5.103 120.596 115.700 -0.345 0.000 2.570 227 S HA 0.964 5.435 4.470 0.003 0.000 0.286 227 S C -0.982 173.590 174.600 -0.048 0.000 1.099 227 S CA -0.553 57.579 58.200 -0.113 0.000 0.913 227 S CB 2.030 65.343 63.200 0.189 0.000 1.085 227 S HN 0.946 nan 8.310 nan 0.000 0.480 228 A N 1.893 124.705 122.820 -0.014 0.000 2.386 228 A HA 0.859 5.181 4.320 0.003 0.000 0.311 228 A C -0.414 177.254 177.584 0.140 0.000 1.068 228 A CA -1.053 50.887 52.037 -0.162 0.000 0.743 228 A CB 0.717 19.262 19.000 -0.758 0.000 1.258 228 A HN 1.419 nan 8.150 nan 0.000 0.429 229 I N -0.259 120.395 120.570 0.141 0.000 2.689 229 I HA 0.739 4.910 4.170 0.003 0.000 0.299 229 I C -2.798 173.472 176.117 0.255 0.000 1.059 229 I CA -2.874 58.626 61.300 0.334 0.000 1.055 229 I CB 2.719 40.923 38.000 0.339 0.000 1.243 229 I HN 0.329 nan 8.210 nan 0.000 0.425 230 P HA 0.417 nan 4.420 nan 0.000 0.275 230 P C -1.002 176.424 177.300 0.210 0.000 1.228 230 P CA -0.120 63.155 63.100 0.292 0.000 0.786 230 P CB 1.494 33.393 31.700 0.332 0.000 0.927 231 A N 2.588 125.500 122.820 0.153 0.000 2.517 231 A HA 0.447 4.769 4.320 0.003 0.000 0.297 231 A C -0.942 176.706 177.584 0.107 0.000 1.050 231 A CA -0.782 51.339 52.037 0.141 0.000 0.694 231 A CB 0.646 19.720 19.000 0.122 0.000 1.277 231 A HN 0.528 nan 8.150 nan 0.000 0.400 232 N N 1.333 120.098 118.700 0.108 0.000 2.444 232 N HA 0.520 5.262 4.740 0.003 0.000 0.271 232 N C -0.732 174.826 175.510 0.079 0.000 1.069 232 N CA -0.115 52.987 53.050 0.086 0.000 0.965 232 N CB 0.942 39.485 38.487 0.093 0.000 1.092 232 N HN 0.477 nan 8.380 nan 0.000 0.476 233 I N 1.868 122.467 120.570 0.048 0.000 2.465 233 I HA 0.148 4.319 4.170 0.003 0.000 0.291 233 I C -0.165 175.977 176.117 0.042 0.000 1.014 233 I CA -0.474 60.850 61.300 0.040 0.000 1.093 233 I CB 1.458 39.457 38.000 -0.002 0.000 1.267 233 I HN 0.590 nan 8.210 nan 0.000 0.431 234 H N 6.720 125.776 119.070 -0.024 0.000 2.594 234 H HA 0.400 4.957 4.556 0.001 0.000 0.304 234 H C -1.314 173.990 175.328 -0.039 0.000 1.068 234 H CA -0.543 55.491 56.048 -0.023 0.000 1.308 234 H CB 1.828 31.595 29.762 0.008 0.000 1.409 234 H HN 0.430 nan 8.280 nan 0.000 0.460 235 I N 7.106 127.479 120.570 -0.328 0.000 2.448 235 I HA 0.121 4.293 4.170 0.003 0.000 0.281 235 I C -0.866 175.186 176.117 -0.108 0.000 1.027 235 I CA -0.007 61.169 61.300 -0.207 0.000 1.111 235 I CB -0.355 37.552 38.000 -0.156 0.000 1.236 235 I HN 0.746 nan 8.210 nan 0.000 0.452 236 Y N 3.877 124.134 120.300 -0.071 0.000 2.850 236 Y HA -0.410 4.140 4.550 0.000 0.000 0.469 236 Y C 1.039 176.805 175.900 -0.224 0.000 1.165 236 Y CA 1.848 59.903 58.100 -0.074 0.000 2.638 236 Y CB -1.136 37.321 38.460 -0.005 0.000 1.196 236 Y HN 0.561 nan 8.280 nan 0.000 0.625 237 D N 0.692 121.118 120.400 0.043 0.000 2.370 237 D HA 0.183 4.825 4.640 0.003 0.000 0.230 237 D C -0.309 175.970 176.300 -0.035 0.000 1.143 237 D CA 0.793 54.786 54.000 -0.012 0.000 0.834 237 D CB -0.078 40.720 40.800 -0.003 0.000 0.944 237 D HN 0.237 nan 8.370 nan 0.000 0.504 238 T N 0.321 114.787 114.554 -0.147 0.000 2.861 238 T HA 0.261 4.613 4.350 0.003 0.000 0.287 238 T C -0.409 174.179 174.700 -0.186 0.000 1.003 238 T CA -0.680 61.380 62.100 -0.068 0.000 0.977 238 T CB 2.780 71.696 68.868 0.080 0.000 0.996 238 T HN -0.096 nan 8.240 nan 0.000 0.448 239 E N 2.528 122.725 120.200 -0.005 0.000 2.151 239 E HA 0.396 4.748 4.350 0.003 0.000 0.275 239 E C -0.862 175.720 176.600 -0.030 0.000 0.936 239 E CA -0.850 55.577 56.400 0.045 0.000 0.777 239 E CB 0.504 30.314 29.700 0.184 0.000 1.108 239 E HN 0.238 nan 8.360 nan 0.000 0.401 240 K N 2.955 123.302 120.400 -0.089 0.000 2.371 240 K HA 0.270 4.592 4.320 0.003 0.000 0.251 240 K C -0.803 175.788 176.600 -0.016 0.000 0.934 240 K CA -1.066 55.167 56.287 -0.090 0.000 0.798 240 K CB 1.809 34.156 32.500 -0.256 0.000 1.204 240 K HN 0.285 nan 8.250 nan 0.000 0.427 241 K N 3.362 123.782 120.400 0.033 0.000 2.349 241 K HA 0.247 4.568 4.320 0.003 0.000 0.288 241 K C -0.307 176.327 176.600 0.057 0.000 1.058 241 K CA 0.530 56.853 56.287 0.060 0.000 0.953 241 K CB 0.336 32.885 32.500 0.082 0.000 0.997 241 K HN 0.541 nan 8.250 nan 0.000 0.477 242 M N 2.856 122.487 119.600 0.052 0.000 2.777 242 M HA 0.485 4.967 4.480 0.003 0.000 0.288 242 M C -0.697 175.615 176.300 0.020 0.000 1.181 242 M CA -1.492 53.832 55.300 0.040 0.000 0.758 242 M CB 1.838 34.459 32.600 0.035 0.000 1.757 242 M HN 0.371 nan 8.290 nan 0.000 0.453 243 V N -1.817 118.075 119.914 -0.037 0.000 3.001 243 V HA 0.629 4.750 4.120 0.003 0.000 0.314 243 V C -1.126 174.949 176.094 -0.032 0.000 1.099 243 V CA -0.777 61.461 62.300 -0.103 0.000 0.989 243 V CB 1.887 33.475 31.823 -0.392 0.000 1.040 243 V HN 0.837 nan 8.190 nan 0.000 0.434 244 E N 2.976 123.171 120.200 -0.008 0.000 2.156 244 E HA 0.557 4.909 4.350 0.003 0.000 0.279 244 E C -1.128 175.466 176.600 -0.010 0.000 0.965 244 E CA -0.728 55.689 56.400 0.027 0.000 0.789 244 E CB 1.953 31.680 29.700 0.045 0.000 1.098 244 E HN 0.531 nan 8.360 nan 0.000 0.397 245 I N 2.910 123.483 120.570 0.005 0.000 2.392 245 I HA 0.401 4.573 4.170 0.003 0.000 0.295 245 I C 0.039 176.139 176.117 -0.029 0.000 0.985 245 I CA -0.511 60.758 61.300 -0.052 0.000 1.221 245 I CB 0.967 38.892 38.000 -0.126 0.000 1.366 245 I HN 0.521 nan 8.210 nan 0.000 0.467 246 N N 3.908 122.580 118.700 -0.046 0.000 2.823 246 N HA 0.428 5.170 4.740 0.003 0.000 0.251 246 N C -0.511 174.984 175.510 -0.025 0.000 1.392 246 N CA -0.480 52.467 53.050 -0.172 0.000 0.864 246 N CB 1.412 39.654 38.487 -0.407 0.000 1.481 246 N HN 0.449 nan 8.380 nan 0.000 0.508 247 F N -1.352 118.672 119.950 0.124 0.000 3.074 247 F HA -0.248 4.282 4.527 0.004 0.000 0.289 247 F C 0.343 176.258 175.800 0.192 0.000 0.863 247 F CA -0.151 57.878 58.000 0.048 0.000 1.121 247 F CB -1.288 37.694 39.000 -0.030 0.000 1.169 247 F HN 0.318 nan 8.300 nan 0.000 0.570 248 L N 1.664 123.066 121.223 0.298 0.000 2.534 248 L HA 0.406 4.748 4.340 0.003 0.000 0.271 248 L C 0.043 177.125 176.870 0.353 0.000 1.178 248 L CA -0.168 54.806 54.840 0.224 0.000 0.907 248 L CB 0.698 42.825 42.059 0.112 0.000 1.164 248 L HN 0.388 nan 8.230 nan 0.000 0.482 249 C N 5.226 124.701 119.300 0.291 0.000 2.701 249 C HA 0.743 5.204 4.460 0.003 0.000 0.336 249 C C -0.948 174.153 174.990 0.185 0.000 1.123 249 C CA -0.587 58.610 59.018 0.297 0.000 1.326 249 C CB 1.258 29.206 27.740 0.347 0.000 1.833 249 C HN 0.689 nan 8.230 nan 0.000 0.473 250 V N 6.071 126.064 119.914 0.132 0.000 2.588 250 V HA 0.418 4.540 4.120 0.003 0.000 0.304 250 V C 0.182 176.336 176.094 0.099 0.000 1.042 250 V CA -0.455 61.897 62.300 0.086 0.000 0.877 250 V CB 1.428 33.266 31.823 0.025 0.000 0.996 250 V HN 0.942 nan 8.190 nan 0.000 0.425 251 H N 3.618 122.708 119.070 0.034 0.000 3.038 251 H HA 0.027 4.585 4.556 0.003 0.000 0.338 251 H C 1.126 176.470 175.328 0.026 0.000 1.041 251 H CA 0.974 57.044 56.048 0.038 0.000 1.394 251 H CB 0.888 30.674 29.762 0.039 0.000 1.357 251 H HN 0.648 nan 8.280 nan 0.000 0.600 252 K N 3.291 123.627 120.400 -0.107 0.000 2.113 252 K HA -0.162 4.160 4.320 0.003 0.000 0.208 252 K C 1.903 178.593 176.600 0.150 0.000 1.047 252 K CA 1.530 57.826 56.287 0.016 0.000 0.928 252 K CB 0.154 32.616 32.500 -0.064 0.000 0.716 252 K HN 0.550 nan 8.250 nan 0.000 0.446 253 K N 0.356 120.974 120.400 0.364 0.000 2.439 253 K HA -0.009 4.313 4.320 0.003 0.000 0.197 253 K C 1.379 178.051 176.600 0.120 0.000 1.041 253 K CA 0.621 57.033 56.287 0.207 0.000 0.970 253 K CB 0.208 32.807 32.500 0.164 0.000 0.773 253 K HN 0.184 nan 8.250 nan 0.000 0.479 254 L N 0.834 122.129 121.223 0.120 0.000 2.728 254 L HA 0.114 4.456 4.340 0.003 0.000 0.238 254 L C 0.313 177.180 176.870 -0.004 0.000 1.143 254 L CA -0.209 54.645 54.840 0.025 0.000 0.937 254 L CB 0.218 42.255 42.059 -0.037 0.000 1.225 254 L HN 0.026 nan 8.230 nan 0.000 0.507 255 R N 0.252 120.766 120.500 0.023 0.000 2.641 255 R HA 0.130 4.472 4.340 0.003 0.000 0.269 255 R C 0.831 177.128 176.300 -0.004 0.000 1.074 255 R CA 0.097 56.201 56.100 0.006 0.000 1.133 255 R CB 0.689 30.999 30.300 0.016 0.000 1.029 255 R HN 0.060 nan 8.270 nan 0.000 0.488 256 S N 0.687 116.380 115.700 -0.012 0.000 3.672 256 S HA -0.130 4.342 4.470 0.003 0.000 0.319 256 S C 0.254 174.842 174.600 -0.020 0.000 1.151 256 S CA 1.253 59.447 58.200 -0.010 0.000 0.911 256 S CB -0.802 62.398 63.200 -0.000 0.000 0.939 256 S HN 0.660 nan 8.310 nan 0.000 0.524 257 K N 0.309 120.685 120.400 -0.040 0.000 2.506 257 K HA 0.212 4.534 4.320 0.003 0.000 0.204 257 K C 0.217 176.773 176.600 -0.074 0.000 1.045 257 K CA -0.621 55.636 56.287 -0.050 0.000 1.074 257 K CB 0.524 32.990 32.500 -0.057 0.000 0.842 257 K HN 0.190 nan 8.250 nan 0.000 0.514 258 R N -0.393 120.060 120.500 -0.079 0.000 3.651 258 R HA -0.140 4.201 4.340 0.003 0.000 0.292 258 R C 0.767 176.975 176.300 -0.152 0.000 1.161 258 R CA 0.406 56.441 56.100 -0.108 0.000 0.787 258 R CB -3.337 26.914 30.300 -0.081 0.000 1.249 258 R HN 0.095 nan 8.270 nan 0.000 0.476 259 V N -0.357 119.460 119.914 -0.160 0.000 2.591 259 V HA -0.110 4.012 4.120 0.003 0.000 0.249 259 V C 2.593 178.575 176.094 -0.186 0.000 1.053 259 V CA 1.925 64.110 62.300 -0.191 0.000 1.068 259 V CB -0.277 31.411 31.823 -0.226 0.000 0.689 259 V HN 0.559 nan 8.190 nan 0.000 0.462 260 A N 0.839 123.549 122.820 -0.184 0.000 1.883 260 A HA -0.137 4.184 4.320 0.003 0.000 0.217 260 A C 0.507 177.852 177.584 -0.399 0.000 1.186 260 A CA 2.080 53.990 52.037 -0.212 0.000 0.624 260 A CB -1.885 17.022 19.000 -0.155 0.000 0.822 260 A HN 0.514 nan 8.150 nan 0.000 0.444 261 P HA -0.116 nan 4.420 nan 0.000 0.216 261 P C 1.556 178.491 177.300 -0.607 0.000 1.150 261 P CA 1.475 63.954 63.100 -1.035 0.000 0.837 261 P CB -0.143 31.022 31.700 -0.893 0.000 0.786 262 V N -0.898 118.827 119.914 -0.315 0.000 2.358 262 V HA -0.202 3.920 4.120 0.003 0.000 0.246 262 V C 2.422 178.538 176.094 0.037 0.000 1.047 262 V CA 1.502 63.734 62.300 -0.112 0.000 1.035 262 V CB -1.280 30.545 31.823 0.003 0.000 0.658 262 V HN 0.066 nan 8.190 nan 0.000 0.452 263 L N -0.640 120.591 121.223 0.014 0.000 2.083 263 L HA -0.171 4.171 4.340 0.003 0.000 0.209 263 L C 2.341 179.144 176.870 -0.111 0.000 1.083 263 L CA 1.672 56.550 54.840 0.064 0.000 0.752 263 L CB -0.399 41.672 42.059 0.020 0.000 0.899 263 L HN 0.264 nan 8.230 nan 0.000 0.433 264 I N -0.903 119.524 120.570 -0.239 0.000 2.202 264 I HA -0.258 3.914 4.170 0.003 0.000 0.242 264 I C 2.693 178.669 176.117 -0.235 0.000 1.091 264 I CA 1.165 62.302 61.300 -0.272 0.000 1.368 264 I CB -0.294 37.487 38.000 -0.364 0.000 1.058 264 I HN 0.144 nan 8.210 nan 0.000 0.410 265 R N 0.327 120.684 120.500 -0.239 0.000 2.096 265 R HA -0.208 4.133 4.340 0.003 0.000 0.235 265 R C 2.234 178.470 176.300 -0.107 0.000 1.127 265 R CA 1.464 57.421 56.100 -0.238 0.000 0.968 265 R CB -0.292 29.678 30.300 -0.549 0.000 0.861 265 R HN 0.268 nan 8.270 nan 0.000 0.440 266 E N 1.267 121.424 120.200 -0.072 0.000 2.072 266 E HA -0.167 4.185 4.350 0.003 0.000 0.191 266 E C 1.666 178.144 176.600 -0.203 0.000 0.985 266 E CA 0.963 57.317 56.400 -0.078 0.000 0.801 266 E CB -0.181 29.265 29.700 -0.422 0.000 0.750 266 E HN 0.149 nan 8.360 nan 0.000 0.452 267 I N 0.240 120.667 120.570 -0.239 0.000 2.394 267 I HA -0.193 3.979 4.170 0.003 0.000 0.251 267 I C 1.910 177.819 176.117 -0.346 0.000 1.136 267 I CA 1.391 62.520 61.300 -0.286 0.000 1.425 267 I CB -0.482 37.335 38.000 -0.305 0.000 1.079 267 I HN 0.108 nan 8.210 nan 0.000 0.425 268 T N 0.548 114.889 114.554 -0.356 0.000 2.684 268 T HA -0.241 4.110 4.350 0.003 0.000 0.267 268 T C 2.084 176.485 174.700 -0.498 0.000 1.036 268 T CA 1.719 63.516 62.100 -0.505 0.000 1.148 268 T CB -0.322 68.269 68.868 -0.463 0.000 0.863 268 T HN 0.349 nan 8.240 nan 0.000 0.436 269 R N 0.855 121.239 120.500 -0.193 0.000 2.083 269 R HA -0.057 4.285 4.340 0.003 0.000 0.237 269 R C 2.577 178.856 176.300 -0.035 0.000 1.137 269 R CA 1.382 57.463 56.100 -0.032 0.000 0.951 269 R CB -0.085 30.248 30.300 0.054 0.000 0.851 269 R HN 0.328 nan 8.270 nan 0.000 0.434 270 R N -0.362 120.098 120.500 -0.066 0.000 2.115 270 R HA -0.059 4.282 4.340 0.003 0.000 0.230 270 R C 2.231 178.667 176.300 0.227 0.000 1.111 270 R CA 1.249 57.386 56.100 0.062 0.000 0.976 270 R CB -0.082 30.271 30.300 0.089 0.000 0.870 270 R HN 0.130 nan 8.270 nan 0.000 0.445 271 V N -0.086 119.809 119.914 -0.032 0.000 2.453 271 V HA -0.202 3.920 4.120 0.003 0.000 0.247 271 V C 1.815 177.899 176.094 -0.017 0.000 1.048 271 V CA 1.614 63.863 62.300 -0.085 0.000 1.049 271 V CB -0.547 30.976 31.823 -0.500 0.000 0.672 271 V HN 0.400 nan 8.190 nan 0.000 0.457 272 H N -0.425 118.559 119.070 -0.143 0.000 2.387 272 H HA -0.134 4.423 4.556 0.002 0.000 0.299 272 H C 2.299 177.551 175.328 -0.128 0.000 1.099 272 H CA 1.357 57.263 56.048 -0.236 0.000 1.315 272 H CB -0.023 29.747 29.762 0.013 0.000 1.380 272 H HN 0.292 nan 8.280 nan 0.000 0.513 273 L N 0.678 121.970 121.223 0.115 0.000 2.191 273 L HA -0.157 4.184 4.340 0.003 0.000 0.212 273 L C 1.651 178.548 176.870 0.045 0.000 1.103 273 L CA 0.904 55.790 54.840 0.076 0.000 0.769 273 L CB -0.048 42.042 42.059 0.053 0.000 0.908 273 L HN 0.313 nan 8.230 nan 0.000 0.438 274 E N 0.066 120.305 120.200 0.064 0.000 2.437 274 E HA 0.079 4.431 4.350 0.003 0.000 0.189 274 E C 1.305 177.911 176.600 0.011 0.000 1.054 274 E CA 0.651 57.082 56.400 0.051 0.000 0.874 274 E CB 0.330 30.124 29.700 0.157 0.000 1.011 274 E HN 0.441 nan 8.360 nan 0.000 0.474 275 G N 1.755 110.507 108.800 -0.080 0.000 2.160 275 G HA2 -0.287 3.675 3.960 0.003 0.000 0.251 275 G HA3 -0.287 3.675 3.960 0.003 0.000 0.251 275 G C 0.215 174.933 174.900 -0.304 0.000 1.008 275 G CA 0.210 45.245 45.100 -0.110 0.000 0.724 275 G HN 0.278 nan 8.290 nan 0.000 0.514 276 I N -0.734 119.520 120.570 -0.528 0.000 2.433 276 I HA 0.581 4.753 4.170 0.003 0.000 0.292 276 I C 0.341 176.147 176.117 -0.518 0.000 1.001 276 I CA -1.008 60.104 61.300 -0.314 0.000 1.119 276 I CB 1.343 39.308 38.000 -0.059 0.000 1.289 276 I HN -0.039 nan 8.210 nan 0.000 0.438 277 F N 3.120 123.209 119.950 0.231 0.000 2.781 277 F HA 0.329 4.857 4.527 0.002 0.000 0.322 277 F C 0.323 176.331 175.800 0.348 0.000 1.108 277 F CA -0.323 57.863 58.000 0.310 0.000 1.179 277 F CB 0.462 39.583 39.000 0.202 0.000 1.072 277 F HN 0.362 nan 8.300 nan 0.000 0.545 278 Q N 0.567 120.585 119.800 0.364 0.000 2.423 278 Q HA 0.853 5.194 4.340 0.003 0.000 0.278 278 Q C -0.880 175.255 176.000 0.226 0.000 1.097 278 Q CA -0.711 55.301 55.803 0.349 0.000 0.809 278 Q CB 2.758 31.644 28.738 0.247 0.000 1.391 278 Q HN 0.134 nan 8.270 nan 0.000 0.428 279 A N 0.574 123.570 122.820 0.293 0.000 2.587 279 A HA 0.856 5.177 4.320 0.003 0.000 0.293 279 A C -1.646 176.115 177.584 0.295 0.000 1.087 279 A CA -0.660 51.505 52.037 0.212 0.000 0.692 279 A CB 1.767 20.838 19.000 0.119 0.000 1.291 279 A HN 0.494 nan 8.150 nan 0.000 0.407 280 V N 1.690 121.744 119.914 0.233 0.000 2.769 280 V HA 0.933 5.055 4.120 0.003 0.000 0.312 280 V C -1.518 174.746 176.094 0.284 0.000 1.061 280 V CA -0.508 61.910 62.300 0.198 0.000 0.931 280 V CB 1.699 33.589 31.823 0.112 0.000 1.010 280 V HN 1.408 nan 8.190 nan 0.000 0.433 281 Y N 1.796 122.153 120.300 0.094 0.000 2.624 281 Y HA 0.817 5.370 4.550 0.005 0.000 0.334 281 Y C -0.560 175.358 175.900 0.030 0.000 1.155 281 Y CA -0.542 57.584 58.100 0.043 0.000 1.046 281 Y CB 1.471 39.965 38.460 0.055 0.000 1.316 281 Y HN 0.714 nan 8.280 nan 0.000 0.457 282 T N -0.256 114.327 114.554 0.048 0.000 2.924 282 T HA 0.979 5.330 4.350 0.003 0.000 0.291 282 T C -0.740 174.042 174.700 0.136 0.000 1.045 282 T CA -0.323 61.721 62.100 -0.093 0.000 1.015 282 T CB 1.782 70.393 68.868 -0.428 0.000 1.103 282 T HN 1.707 nan 8.240 nan 0.000 0.496 283 A N 0.247 123.175 122.820 0.180 0.000 2.589 283 A HA 0.789 5.110 4.320 0.003 0.000 0.296 283 A C 0.702 178.376 177.584 0.149 0.000 1.062 283 A CA -0.503 51.649 52.037 0.192 0.000 0.686 283 A CB 0.997 20.145 19.000 0.246 0.000 1.282 283 A HN 1.334 nan 8.150 nan 0.000 0.404 284 G N -0.009 108.850 108.800 0.099 0.000 3.026 284 G HA2 0.412 4.373 3.960 0.003 0.000 0.208 284 G HA3 0.412 4.373 3.960 0.003 0.000 0.208 284 G C 0.463 175.410 174.900 0.077 0.000 1.169 284 G CA 1.034 46.176 45.100 0.070 0.000 0.788 284 G HN 1.716 nan 8.290 nan 0.000 0.533 285 V N -2.467 117.515 119.914 0.113 0.000 2.815 285 V HA 0.688 4.810 4.120 0.003 0.000 0.314 285 V C -0.107 176.087 176.094 0.166 0.000 1.064 285 V CA -1.367 61.003 62.300 0.116 0.000 0.952 285 V CB 1.962 33.848 31.823 0.105 0.000 1.020 285 V HN -0.163 nan 8.190 nan 0.000 0.439 286 V N 4.909 124.915 119.914 0.153 0.000 2.427 286 V HA 0.422 4.544 4.120 0.003 0.000 0.268 286 V C 0.116 176.279 176.094 0.117 0.000 1.046 286 V CA 0.155 62.557 62.300 0.171 0.000 0.970 286 V CB 0.187 32.096 31.823 0.144 0.000 1.001 286 V HN 0.726 nan 8.190 nan 0.000 0.476 287 L N 6.442 127.658 121.223 -0.012 0.000 2.309 287 L HA 0.605 4.947 4.340 0.003 0.000 0.261 287 L C -2.650 173.958 176.870 -0.438 0.000 1.021 287 L CA -2.338 52.201 54.840 -0.503 0.000 0.823 287 L CB 2.585 44.068 42.059 -0.960 0.000 1.366 287 L HN 0.327 nan 8.230 nan 0.000 0.423 288 P HA 0.177 nan 4.420 nan 0.000 0.276 288 P C -1.374 175.776 177.300 -0.249 0.000 1.253 288 P CA -0.149 62.746 63.100 -0.343 0.000 0.766 288 P CB 0.592 32.102 31.700 -0.317 0.000 0.845 289 K N 4.600 125.004 120.400 0.007 0.000 2.513 289 K HA 0.467 4.788 4.320 0.003 0.000 0.251 289 K C -2.998 173.673 176.600 0.119 0.000 0.939 289 K CA -2.397 53.927 56.287 0.063 0.000 0.793 289 K CB 1.794 34.296 32.500 0.003 0.000 1.241 289 K HN 0.111 nan 8.250 nan 0.000 0.431 290 P HA -0.057 nan 4.420 nan 0.000 0.268 290 P C 0.594 177.805 177.300 -0.147 0.000 1.204 290 P CA -0.408 62.499 63.100 -0.321 0.000 0.768 290 P CB 0.788 32.306 31.700 -0.303 0.000 0.842 291 V N 0.853 120.678 119.914 -0.148 0.000 3.506 291 V HA 0.445 4.567 4.120 0.003 0.000 0.263 291 V C 0.698 176.764 176.094 -0.046 0.000 1.203 291 V CA 0.981 63.258 62.300 -0.037 0.000 1.133 291 V CB -0.624 31.215 31.823 0.027 0.000 0.802 291 V HN 0.605 nan 8.190 nan 0.000 0.459 292 G N -0.986 107.758 108.800 -0.093 0.000 2.732 292 G HA2 0.554 4.516 3.960 0.003 0.000 0.296 292 G HA3 0.554 4.516 3.960 0.003 0.000 0.296 292 G C -1.215 173.653 174.900 -0.053 0.000 1.448 292 G CA -0.222 44.827 45.100 -0.086 0.000 0.911 292 G HN 0.053 nan 8.290 nan 0.000 0.528 293 T N 0.539 115.075 114.554 -0.029 0.000 2.840 293 T HA 0.541 4.893 4.350 0.003 0.000 0.287 293 T C -0.477 174.250 174.700 0.045 0.000 0.991 293 T CA -0.267 61.842 62.100 0.014 0.000 0.964 293 T CB 0.948 69.816 68.868 -0.000 0.000 0.954 293 T HN 0.698 nan 8.240 nan 0.000 0.438 294 C N 3.106 122.474 119.300 0.112 0.000 2.470 294 C HA 0.758 5.220 4.460 0.003 0.000 0.341 294 C C 0.042 175.130 174.990 0.163 0.000 1.190 294 C CA -1.156 57.939 59.018 0.128 0.000 1.904 294 C CB 1.186 29.037 27.740 0.185 0.000 2.354 294 C HN 0.724 nan 8.230 nan 0.000 0.509 295 R N 0.566 121.181 120.500 0.193 0.000 2.637 295 R HA 0.367 4.708 4.340 0.003 0.000 0.291 295 R C -1.258 175.232 176.300 0.318 0.000 0.963 295 R CA -0.487 55.748 56.100 0.224 0.000 0.901 295 R CB 1.121 31.549 30.300 0.214 0.000 1.160 295 R HN 0.798 nan 8.270 nan 0.000 0.457 296 Y N 1.116 121.458 120.300 0.069 0.000 2.335 296 Y HA 0.090 4.640 4.550 0.000 0.000 0.331 296 Y C -0.407 175.403 175.900 -0.149 0.000 1.094 296 Y CA 0.252 58.362 58.100 0.017 0.000 1.253 296 Y CB 0.789 39.237 38.460 -0.021 0.000 1.203 296 Y HN 0.441 nan 8.280 nan 0.000 0.508 297 W N 3.802 124.930 121.300 -0.286 0.000 2.844 297 W HA 0.431 5.076 4.660 -0.025 0.000 0.340 297 W C -1.025 175.379 176.519 -0.192 0.000 1.093 297 W CA -0.692 56.536 57.345 -0.195 0.000 1.212 297 W CB 1.080 30.526 29.460 -0.024 0.000 1.422 297 W HN 0.399 nan 8.180 nan 0.000 0.515 298 H N 2.045 121.410 119.070 0.491 0.000 2.600 298 H HA 0.452 5.012 4.556 0.008 0.000 0.357 298 H C -0.639 174.720 175.328 0.053 0.000 1.106 298 H CA -1.002 55.211 56.048 0.275 0.000 1.193 298 H CB 2.276 32.209 29.762 0.285 0.000 1.594 298 H HN 0.070 nan 8.280 nan 0.000 0.526 299 R N 2.073 122.454 120.500 -0.199 0.000 2.288 299 R HA 0.229 4.571 4.340 0.003 0.000 0.326 299 R C -0.756 175.303 176.300 -0.401 0.000 0.959 299 R CA -0.496 55.263 56.100 -0.568 0.000 0.834 299 R CB 0.692 30.218 30.300 -1.289 0.000 1.157 299 R HN 0.609 nan 8.270 nan 0.000 0.470 300 S N 5.037 120.415 115.700 -0.537 0.000 2.525 300 S HA 0.108 4.579 4.470 0.003 0.000 0.285 300 S C 1.516 175.824 174.600 -0.487 0.000 1.283 300 S CA -0.086 57.733 58.200 -0.636 0.000 1.072 300 S CB 0.641 63.157 63.200 -1.139 0.000 0.867 300 S HN 0.553 nan 8.310 nan 0.000 0.492 301 L N 1.991 123.033 121.223 -0.302 0.000 2.547 301 L HA 0.298 4.640 4.340 0.003 0.000 0.218 301 L C 0.979 177.773 176.870 -0.126 0.000 1.048 301 L CA 0.186 54.920 54.840 -0.178 0.000 0.859 301 L CB -0.022 41.964 42.059 -0.121 0.000 1.128 301 L HN 0.449 nan 8.230 nan 0.000 0.483 302 N N 0.680 119.292 118.700 -0.148 0.000 2.918 302 N HA 0.170 4.912 4.740 0.003 0.000 0.270 302 N C -1.936 173.504 175.510 -0.116 0.000 1.536 302 N CA -1.967 51.020 53.050 -0.105 0.000 0.877 302 N CB 0.937 39.363 38.487 -0.100 0.000 1.190 302 N HN -0.072 nan 8.380 nan 0.000 0.492 303 P HA -0.158 nan 4.420 nan 0.000 0.218 303 P C 1.369 178.653 177.300 -0.028 0.000 1.149 303 P CA 0.751 63.809 63.100 -0.070 0.000 0.817 303 P CB 0.659 32.386 31.700 0.045 0.000 0.785 304 R N 0.847 121.337 120.500 -0.017 0.000 2.081 304 R HA -0.141 4.201 4.340 0.003 0.000 0.235 304 R C 2.434 178.703 176.300 -0.050 0.000 1.131 304 R CA 1.705 57.798 56.100 -0.012 0.000 0.960 304 R CB -0.348 29.953 30.300 0.001 0.000 0.856 304 R HN 0.069 nan 8.270 nan 0.000 0.436 305 K N 0.501 120.844 120.400 -0.095 0.000 2.057 305 K HA -0.086 4.236 4.320 0.003 0.000 0.206 305 K C 2.219 178.711 176.600 -0.180 0.000 1.050 305 K CA 1.054 57.224 56.287 -0.196 0.000 0.935 305 K CB -0.062 32.317 32.500 -0.201 0.000 0.715 305 K HN 0.188 nan 8.250 nan 0.000 0.439 306 L N 0.808 121.958 121.223 -0.122 0.000 2.083 306 L HA -0.191 4.151 4.340 0.003 0.000 0.209 306 L C 2.371 179.274 176.870 0.056 0.000 1.083 306 L CA 1.118 55.928 54.840 -0.050 0.000 0.752 306 L CB -0.349 41.676 42.059 -0.056 0.000 0.899 306 L HN 0.232 nan 8.230 nan 0.000 0.433 307 I N -0.456 120.131 120.570 0.028 0.000 2.286 307 I HA -0.246 3.925 4.170 0.003 0.000 0.245 307 I C 2.621 178.776 176.117 0.063 0.000 1.104 307 I CA 1.057 62.395 61.300 0.063 0.000 1.397 307 I CB -0.197 37.834 38.000 0.052 0.000 1.072 307 I HN 0.283 nan 8.210 nan 0.000 0.417 308 E N 0.898 121.105 120.200 0.012 0.000 2.085 308 E HA -0.218 4.133 4.350 0.003 0.000 0.194 308 E C 2.072 178.704 176.600 0.053 0.000 0.994 308 E CA 1.975 58.386 56.400 0.019 0.000 0.801 308 E CB 0.123 29.791 29.700 -0.052 0.000 0.743 308 E HN 0.426 nan 8.360 nan 0.000 0.453 309 V N -1.953 117.949 119.914 -0.019 0.000 3.623 309 V HA 0.108 4.230 4.120 0.003 0.000 0.271 309 V C 0.487 176.721 176.094 0.233 0.000 1.248 309 V CA 0.674 63.005 62.300 0.050 0.000 1.156 309 V CB -0.502 31.291 31.823 -0.050 0.000 0.870 309 V HN 0.278 nan 8.190 nan 0.000 0.453 310 K N -1.630 118.898 120.400 0.214 0.000 3.339 310 K HA -0.295 4.027 4.320 0.003 0.000 0.299 310 K C 0.584 177.383 176.600 0.332 0.000 1.270 310 K CA 1.155 57.577 56.287 0.224 0.000 0.875 310 K CB -2.555 30.037 32.500 0.154 0.000 1.298 310 K HN 0.600 nan 8.250 nan 0.000 0.485 311 F N 2.043 122.132 119.950 0.232 0.000 2.134 311 F HA -0.166 4.361 4.527 0.002 0.000 0.299 311 F C 1.356 177.154 175.800 -0.003 0.000 1.097 311 F CA 1.614 59.629 58.000 0.025 0.000 1.264 311 F CB 0.292 39.102 39.000 -0.317 0.000 1.001 311 F HN 0.176 nan 8.300 nan 0.000 0.479 312 S N -0.444 115.335 115.700 0.132 0.000 2.709 312 S HA 0.459 4.930 4.470 0.003 0.000 0.302 312 S C -1.091 173.580 174.600 0.120 0.000 1.127 312 S CA -0.704 57.519 58.200 0.038 0.000 0.905 312 S CB 1.807 65.032 63.200 0.042 0.000 1.151 312 S HN 0.444 nan 8.310 nan 0.000 0.510 313 H N -0.340 118.743 119.070 0.021 0.000 2.747 313 H HA 0.626 5.183 4.556 0.002 0.000 0.371 313 H C -1.248 174.107 175.328 0.044 0.000 1.161 313 H CA -1.053 55.014 56.048 0.030 0.000 1.167 313 H CB 0.993 30.763 29.762 0.014 0.000 1.732 313 H HN 0.539 nan 8.280 nan 0.000 0.544 314 L N 1.928 123.215 121.223 0.106 0.000 2.455 314 L HA 0.082 4.423 4.340 0.003 0.000 0.272 314 L C 0.800 177.717 176.870 0.078 0.000 1.174 314 L CA 0.452 55.329 54.840 0.061 0.000 0.869 314 L CB 0.890 42.991 42.059 0.071 0.000 1.130 314 L HN 0.782 nan 8.230 nan 0.000 0.474 315 S N 3.525 119.242 115.700 0.028 0.000 2.568 315 S HA 0.113 4.584 4.470 0.003 0.000 0.282 315 S C 1.409 176.042 174.600 0.056 0.000 1.338 315 S CA -0.110 58.116 58.200 0.044 0.000 1.045 315 S CB 0.472 63.680 63.200 0.012 0.000 0.873 315 S HN 0.730 nan 8.310 nan 0.000 0.516 316 R N 3.145 123.682 120.500 0.062 0.000 2.148 316 R HA 0.017 4.359 4.340 0.003 0.000 0.227 316 R C 1.470 177.787 176.300 0.028 0.000 1.103 316 R CA 1.712 57.838 56.100 0.044 0.000 0.983 316 R CB -0.229 30.096 30.300 0.041 0.000 0.874 316 R HN 0.679 nan 8.270 nan 0.000 0.451 317 N N -0.635 118.079 118.700 0.023 0.000 2.280 317 N HA 0.145 4.887 4.740 0.003 0.000 0.192 317 N C -0.334 175.179 175.510 0.005 0.000 1.109 317 N CA 0.013 53.070 53.050 0.012 0.000 0.855 317 N CB 0.467 38.959 38.487 0.010 0.000 0.974 317 N HN 0.019 nan 8.380 nan 0.000 0.482 318 M N 0.734 120.338 119.600 0.008 0.000 2.393 318 M HA 0.188 4.670 4.480 0.003 0.000 0.299 318 M C -0.243 176.063 176.300 0.009 0.000 1.103 318 M CA -0.665 54.635 55.300 -0.000 0.000 0.910 318 M CB 2.201 34.794 32.600 -0.011 0.000 1.659 318 M HN -0.021 nan 8.290 nan 0.000 0.445 319 T N -0.715 113.843 114.554 0.006 0.000 2.828 319 T HA 0.241 4.592 4.350 0.003 0.000 0.290 319 T C 0.822 175.531 174.700 0.015 0.000 1.019 319 T CA -0.670 61.437 62.100 0.012 0.000 1.031 319 T CB 1.014 69.887 68.868 0.008 0.000 1.001 319 T HN 0.762 nan 8.240 nan 0.000 0.531 320 M N 0.487 120.100 119.600 0.022 0.000 2.108 320 M HA -0.083 4.398 4.480 0.003 0.000 0.261 320 M C 2.495 178.809 176.300 0.023 0.000 1.066 320 M CA 1.824 57.141 55.300 0.029 0.000 1.107 320 M CB -1.130 31.488 32.600 0.031 0.000 1.356 320 M HN 0.894 nan 8.290 nan 0.000 0.406 321 Q N -0.575 119.234 119.800 0.015 0.000 2.096 321 Q HA -0.284 4.058 4.340 0.003 0.000 0.204 321 Q C 2.173 178.172 176.000 -0.001 0.000 0.982 321 Q CA 2.160 57.968 55.803 0.008 0.000 0.850 321 Q CB -0.227 28.514 28.738 0.005 0.000 0.901 321 Q HN 0.478 nan 8.270 nan 0.000 0.422 322 R N -0.135 120.360 120.500 -0.008 0.000 2.092 322 R HA -0.066 4.275 4.340 0.003 0.000 0.231 322 R C 2.011 178.284 176.300 -0.045 0.000 1.119 322 R CA 2.300 58.384 56.100 -0.027 0.000 0.970 322 R CB -0.837 29.446 30.300 -0.028 0.000 0.864 322 R HN 0.273 nan 8.270 nan 0.000 0.440 323 T N 0.844 115.388 114.554 -0.017 0.000 2.708 323 T HA -0.129 4.223 4.350 0.003 0.000 0.266 323 T C 1.809 176.538 174.700 0.049 0.000 1.037 323 T CA 1.848 63.950 62.100 0.002 0.000 1.146 323 T CB -0.160 68.754 68.868 0.077 0.000 0.865 323 T HN 0.218 nan 8.240 nan 0.000 0.435 324 M N 0.654 120.287 119.600 0.056 0.000 2.159 324 M HA -0.081 4.400 4.480 0.003 0.000 0.263 324 M C 2.459 178.776 176.300 0.028 0.000 1.063 324 M CA 1.441 56.780 55.300 0.065 0.000 1.110 324 M CB -0.359 32.265 32.600 0.040 0.000 1.374 324 M HN 0.138 nan 8.290 nan 0.000 0.411 325 K N 0.858 121.250 120.400 -0.013 0.000 2.026 325 K HA -0.197 4.124 4.320 0.003 0.000 0.208 325 K C 1.965 178.519 176.600 -0.077 0.000 1.048 325 K CA 1.231 57.496 56.287 -0.035 0.000 0.929 325 K CB -0.208 32.268 32.500 -0.039 0.000 0.713 325 K HN 0.155 nan 8.250 nan 0.000 0.439 326 L N 0.545 121.675 121.223 -0.156 0.000 2.013 326 L HA -0.204 4.138 4.340 0.003 0.000 0.212 326 L C 1.603 178.286 176.870 -0.311 0.000 1.073 326 L CA 1.819 56.477 54.840 -0.304 0.000 0.753 326 L CB -0.454 41.293 42.059 -0.521 0.000 0.890 326 L HN 0.230 nan 8.230 nan 0.000 0.432 327 Y N -0.771 119.506 120.300 -0.038 0.000 2.466 327 Y HA 0.231 4.781 4.550 -0.001 0.000 0.272 327 Y C 1.262 177.125 175.900 -0.061 0.000 1.169 327 Y CA -0.335 57.732 58.100 -0.055 0.000 1.285 327 Y CB -0.432 37.992 38.460 -0.060 0.000 1.078 327 Y HN 0.138 nan 8.280 nan 0.000 0.523 328 R N 1.267 121.802 120.500 0.059 0.000 2.570 328 R HA 0.271 4.612 4.340 0.003 0.000 0.277 328 R C -1.025 175.275 176.300 -0.001 0.000 1.039 328 R CA 0.206 56.319 56.100 0.022 0.000 1.065 328 R CB 0.146 30.447 30.300 0.003 0.000 0.964 328 R HN 0.189 nan 8.270 nan 0.000 0.428 329 L N 5.183 126.397 121.223 -0.016 0.000 2.319 329 L HA 0.550 4.892 4.340 0.003 0.000 0.267 329 L C -1.843 175.006 176.870 -0.036 0.000 1.011 329 L CA -2.500 52.318 54.840 -0.037 0.000 0.818 329 L CB 1.839 43.862 42.059 -0.060 0.000 1.316 329 L HN 0.642 nan 8.230 nan 0.000 0.432 330 P HA 0.056 nan 4.420 nan 0.000 0.269 330 P C -0.019 177.260 177.300 -0.036 0.000 1.217 330 P CA -0.174 62.904 63.100 -0.037 0.000 0.783 330 P CB 0.546 32.221 31.700 -0.042 0.000 0.898 331 E N -0.595 119.589 120.200 -0.026 0.000 2.216 331 E HA -0.022 4.329 4.350 0.003 0.000 0.192 331 E C 0.365 176.952 176.600 -0.022 0.000 0.988 331 E CA 0.913 57.301 56.400 -0.020 0.000 0.834 331 E CB -0.024 29.669 29.700 -0.012 0.000 0.772 331 E HN 0.631 nan 8.360 nan 0.000 0.479 332 T N -0.726 113.812 114.554 -0.025 0.000 2.903 332 T HA 0.386 4.737 4.350 0.003 0.000 0.299 332 T C -2.877 171.800 174.700 -0.040 0.000 1.093 332 T CA -2.233 59.852 62.100 -0.025 0.000 1.002 332 T CB 2.097 70.960 68.868 -0.009 0.000 1.127 332 T HN -0.259 nan 8.240 nan 0.000 0.488 333 P HA 0.213 nan 4.420 nan 0.000 0.272 333 P C 0.199 177.477 177.300 -0.037 0.000 1.223 333 P CA -0.499 62.564 63.100 -0.061 0.000 0.784 333 P CB 1.107 32.760 31.700 -0.078 0.000 0.923 334 K N -0.332 120.043 120.400 -0.041 0.000 2.334 334 K HA 0.098 4.420 4.320 0.003 0.000 0.195 334 K C 0.238 176.828 176.600 -0.017 0.000 1.045 334 K CA 0.140 56.410 56.287 -0.027 0.000 1.004 334 K CB -0.410 32.070 32.500 -0.033 0.000 0.837 334 K HN 0.178 nan 8.250 nan 0.000 0.510 335 T N 2.592 117.135 114.554 -0.018 0.000 2.853 335 T HA 0.253 4.605 4.350 0.003 0.000 0.298 335 T C 0.008 174.716 174.700 0.013 0.000 0.978 335 T CA -0.134 61.964 62.100 -0.004 0.000 1.152 335 T CB 1.000 69.866 68.868 -0.003 0.000 0.914 335 T HN 0.375 nan 8.240 nan 0.000 0.539 336 A N 2.997 125.826 122.820 0.015 0.000 2.522 336 A HA 0.493 4.814 4.320 0.003 0.000 0.256 336 A C 1.589 179.193 177.584 0.034 0.000 1.086 336 A CA 0.184 52.234 52.037 0.022 0.000 0.763 336 A CB -0.825 18.185 19.000 0.017 0.000 1.024 336 A HN 1.591 nan 8.150 nan 0.000 0.502 337 G N 1.102 109.927 108.800 0.042 0.000 2.143 337 G HA2 -0.149 3.813 3.960 0.003 0.000 0.249 337 G HA3 -0.149 3.813 3.960 0.003 0.000 0.249 337 G C 0.089 175.034 174.900 0.075 0.000 0.981 337 G CA 0.241 45.372 45.100 0.051 0.000 0.665 337 G HN 1.391 nan 8.290 nan 0.000 0.528 338 L N 1.192 122.469 121.223 0.090 0.000 2.455 338 L HA 0.708 5.049 4.340 0.003 0.000 0.272 338 L C 0.777 177.766 176.870 0.199 0.000 1.174 338 L CA 0.511 55.440 54.840 0.148 0.000 0.869 338 L CB 0.349 42.485 42.059 0.129 0.000 1.130 338 L HN 0.619 nan 8.230 nan 0.000 0.474 339 R N 3.053 123.699 120.500 0.243 0.000 2.716 339 R HA 0.646 4.987 4.340 0.003 0.000 0.271 339 R C -2.963 173.313 176.300 -0.042 0.000 1.028 339 R CA -1.882 54.317 56.100 0.165 0.000 0.883 339 R CB 0.496 30.832 30.300 0.060 0.000 1.250 339 R HN 0.232 nan 8.270 nan 0.000 0.465 340 P HA -0.007 nan 4.420 nan 0.000 0.271 340 P C -0.364 176.716 177.300 -0.367 0.000 1.218 340 P CA -0.327 62.312 63.100 -0.767 0.000 0.780 340 P CB 0.550 31.825 31.700 -0.709 0.000 0.901 341 M N 2.436 121.832 119.600 -0.341 0.000 2.251 341 M HA 0.014 4.495 4.480 0.003 0.000 0.343 341 M C -0.051 176.136 176.300 -0.188 0.000 1.245 341 M CA 1.241 56.425 55.300 -0.194 0.000 1.061 341 M CB 0.109 32.610 32.600 -0.165 0.000 1.723 341 M HN 0.369 nan 8.290 nan 0.000 0.449 342 E N 1.929 122.102 120.200 -0.045 0.000 2.355 342 E HA 0.286 4.638 4.350 0.003 0.000 0.261 342 E C 0.526 177.257 176.600 0.218 0.000 0.943 342 E CA -0.808 55.633 56.400 0.069 0.000 0.806 342 E CB 1.512 31.231 29.700 0.033 0.000 1.286 342 E HN 0.671 nan 8.360 nan 0.000 0.424 343 T N 0.952 115.679 114.554 0.289 0.000 2.699 343 T HA -0.236 4.115 4.350 0.003 0.000 0.268 343 T C 1.612 176.348 174.700 0.059 0.000 1.036 343 T CA 1.960 64.138 62.100 0.129 0.000 1.147 343 T CB -0.235 68.640 68.868 0.012 0.000 0.862 343 T HN 0.501 nan 8.240 nan 0.000 0.446 344 K N 1.069 121.498 120.400 0.049 0.000 2.360 344 K HA -0.128 4.194 4.320 0.003 0.000 0.201 344 K C 1.041 177.657 176.600 0.027 0.000 1.046 344 K CA 1.568 57.871 56.287 0.027 0.000 0.945 344 K CB -0.074 32.439 32.500 0.022 0.000 0.750 344 K HN 0.234 nan 8.250 nan 0.000 0.464 345 D N 1.068 121.490 120.400 0.036 0.000 2.348 345 D HA 0.067 4.708 4.640 0.003 0.000 0.211 345 D C 1.821 178.129 176.300 0.013 0.000 0.998 345 D CA 0.310 54.322 54.000 0.019 0.000 0.873 345 D CB 0.021 40.823 40.800 0.002 0.000 0.925 345 D HN 0.279 nan 8.370 nan 0.000 0.524 346 I N 1.656 122.248 120.570 0.035 0.000 2.151 346 I HA -0.236 3.936 4.170 0.003 0.000 0.243 346 I C -0.575 175.566 176.117 0.039 0.000 1.080 346 I CA 1.437 62.762 61.300 0.041 0.000 1.339 346 I CB -1.260 36.764 38.000 0.041 0.000 1.039 346 I HN 0.018 nan 8.210 nan 0.000 0.409 347 P HA -0.142 nan 4.420 nan 0.000 0.215 347 P C 2.010 179.358 177.300 0.079 0.000 1.157 347 P CA 1.089 64.215 63.100 0.043 0.000 0.863 347 P CB -0.001 31.710 31.700 0.017 0.000 0.787 348 V N -0.247 119.696 119.914 0.049 0.000 2.407 348 V HA -0.183 3.939 4.120 0.003 0.000 0.248 348 V C 2.182 178.305 176.094 0.048 0.000 1.055 348 V CA 1.736 64.068 62.300 0.053 0.000 1.049 348 V CB -0.915 30.933 31.823 0.042 0.000 0.662 348 V HN -0.113 nan 8.190 nan 0.000 0.455 349 V N 0.405 120.309 119.914 -0.018 0.000 2.343 349 V HA -0.274 3.848 4.120 0.003 0.000 0.247 349 V C 2.489 178.535 176.094 -0.081 0.000 1.051 349 V CA 2.452 64.650 62.300 -0.171 0.000 1.036 349 V CB -0.988 30.565 31.823 -0.450 0.000 0.654 349 V HN 0.791 nan 8.190 nan 0.000 0.451 350 H N 0.102 119.130 119.070 -0.070 0.000 2.321 350 H HA -0.210 4.348 4.556 0.004 0.000 0.300 350 H C 2.374 177.715 175.328 0.021 0.000 1.087 350 H CA 2.353 58.395 56.048 -0.010 0.000 1.319 350 H CB 0.064 29.838 29.762 0.020 0.000 1.379 350 H HN 0.524 nan 8.280 nan 0.000 0.501 351 Q N 0.314 120.177 119.800 0.105 0.000 2.050 351 Q HA -0.113 4.228 4.340 0.003 0.000 0.202 351 Q C 2.785 178.790 176.000 0.009 0.000 0.980 351 Q CA 1.463 57.301 55.803 0.059 0.000 0.840 351 Q CB 0.076 28.871 28.738 0.095 0.000 0.898 351 Q HN 0.475 nan 8.270 nan 0.000 0.424 352 L N 0.187 121.444 121.223 0.055 0.000 2.017 352 L HA -0.227 4.115 4.340 0.003 0.000 0.208 352 L C 2.494 179.408 176.870 0.073 0.000 1.073 352 L CA 0.799 55.687 54.840 0.079 0.000 0.745 352 L CB -0.481 41.679 42.059 0.167 0.000 0.894 352 L HN 0.325 nan 8.230 nan 0.000 0.432 353 L N -0.708 120.574 121.223 0.097 0.000 2.017 353 L HA -0.192 4.149 4.340 0.003 0.000 0.208 353 L C 2.488 179.357 176.870 -0.001 0.000 1.073 353 L CA 2.117 56.996 54.840 0.066 0.000 0.745 353 L CB -0.726 41.336 42.059 0.005 0.000 0.894 353 L HN 0.181 nan 8.230 nan 0.000 0.432 354 T N -0.449 114.022 114.554 -0.137 0.000 2.684 354 T HA -0.220 4.132 4.350 0.003 0.000 0.267 354 T C 2.008 176.662 174.700 -0.077 0.000 1.036 354 T CA 1.877 63.881 62.100 -0.160 0.000 1.148 354 T CB -0.263 68.435 68.868 -0.285 0.000 0.863 354 T HN 0.343 nan 8.240 nan 0.000 0.436 355 R N -0.433 120.039 120.500 -0.046 0.000 2.075 355 R HA -0.053 4.289 4.340 0.003 0.000 0.232 355 R C 2.342 178.620 176.300 -0.038 0.000 1.126 355 R CA 1.342 57.417 56.100 -0.040 0.000 0.963 355 R CB -0.464 29.822 30.300 -0.023 0.000 0.858 355 R HN 0.441 nan 8.270 nan 0.000 0.435 356 Y N 1.335 121.571 120.300 -0.108 0.000 2.181 356 Y HA -0.135 4.416 4.550 0.000 0.000 0.288 356 Y C 1.788 177.640 175.900 -0.081 0.000 1.146 356 Y CA 1.388 59.420 58.100 -0.114 0.000 1.164 356 Y CB -0.092 38.314 38.460 -0.091 0.000 0.982 356 Y HN -0.038 nan 8.280 nan 0.000 0.515 357 L N 0.145 121.390 121.223 0.037 0.000 2.376 357 L HA -0.173 4.169 4.340 0.003 0.000 0.219 357 L C 2.180 178.989 176.870 -0.101 0.000 1.133 357 L CA 0.677 55.576 54.840 0.098 0.000 0.816 357 L CB -0.439 41.718 42.059 0.164 0.000 0.933 357 L HN 0.118 nan 8.230 nan 0.000 0.449 358 K N 0.779 121.055 120.400 -0.207 0.000 2.152 358 K HA -0.237 4.085 4.320 0.003 0.000 0.206 358 K C 1.923 178.346 176.600 -0.294 0.000 1.048 358 K CA 1.457 57.616 56.287 -0.213 0.000 0.933 358 K CB -0.320 32.069 32.500 -0.185 0.000 0.721 358 K HN 0.619 nan 8.250 nan 0.000 0.447 359 Q N -0.259 119.193 119.800 -0.580 0.000 2.436 359 Q HA -0.016 4.325 4.340 0.003 0.000 0.209 359 Q C 0.051 175.568 176.000 -0.805 0.000 0.965 359 Q CA 0.483 55.849 55.803 -0.728 0.000 0.910 359 Q CB -0.121 28.048 28.738 -0.948 0.000 0.980 359 Q HN 0.048 nan 8.270 nan 0.000 0.491 360 F N -0.177 119.609 119.950 -0.273 0.000 2.411 360 F HA 0.320 4.845 4.527 -0.004 0.000 0.324 360 F C 1.253 176.898 175.800 -0.258 0.000 1.086 360 F CA -1.053 56.752 58.000 -0.324 0.000 1.028 360 F CB 0.669 39.540 39.000 -0.215 0.000 1.284 360 F HN -0.065 nan 8.300 nan 0.000 0.501 361 H N 0.370 119.456 119.070 0.027 0.000 2.648 361 H HA 0.290 4.847 4.556 0.002 0.000 0.265 361 H C -0.465 174.687 175.328 -0.292 0.000 0.961 361 H CA 0.348 56.254 56.048 -0.236 0.000 1.185 361 H CB 0.800 30.238 29.762 -0.541 0.000 1.449 361 H HN 0.194 nan 8.280 nan 0.000 0.523 362 L N 2.051 123.245 121.223 -0.047 0.000 2.415 362 L HA 0.398 4.740 4.340 0.003 0.000 0.268 362 L C -0.365 176.516 176.870 0.018 0.000 0.984 362 L CA -0.307 54.499 54.840 -0.058 0.000 0.853 362 L CB 1.331 43.316 42.059 -0.123 0.000 1.215 362 L HN 0.128 nan 8.230 nan 0.000 0.419 363 T N 2.553 117.160 114.554 0.089 0.000 2.883 363 T HA 0.781 5.133 4.350 0.003 0.000 0.301 363 T C -3.124 171.644 174.700 0.113 0.000 1.158 363 T CA -1.886 60.288 62.100 0.123 0.000 1.007 363 T CB 2.153 71.117 68.868 0.159 0.000 1.186 363 T HN 0.379 nan 8.240 nan 0.000 0.499 364 P HA 0.462 nan 4.420 nan 0.000 0.281 364 P C -0.891 176.446 177.300 0.061 0.000 1.249 364 P CA -0.614 62.531 63.100 0.075 0.000 0.810 364 P CB 1.132 32.858 31.700 0.042 0.000 1.008 365 V N 3.829 123.790 119.914 0.079 0.000 2.293 365 V HA 0.294 4.415 4.120 0.003 0.000 0.275 365 V C 0.551 176.713 176.094 0.115 0.000 1.021 365 V CA -0.189 62.153 62.300 0.071 0.000 0.815 365 V CB 0.262 32.128 31.823 0.072 0.000 1.025 365 V HN 0.500 nan 8.190 nan 0.000 0.448 366 M N 3.796 123.473 119.600 0.129 0.000 2.209 366 M HA 0.400 4.881 4.480 0.003 0.000 0.355 366 M C 0.713 177.196 176.300 0.306 0.000 1.171 366 M CA -0.122 55.313 55.300 0.225 0.000 1.069 366 M CB 1.883 34.646 32.600 0.273 0.000 1.622 366 M HN 0.731 nan 8.290 nan 0.000 0.459 367 S N 1.589 117.441 115.700 0.254 0.000 2.608 367 S HA 0.041 4.513 4.470 0.003 0.000 0.261 367 S C 0.772 175.472 174.600 0.167 0.000 1.314 367 S CA -0.374 57.937 58.200 0.185 0.000 0.992 367 S CB 1.027 64.283 63.200 0.094 0.000 0.935 367 S HN 0.860 nan 8.310 nan 0.000 0.564 368 Q N -0.004 119.722 119.800 -0.123 0.000 2.119 368 Q HA -0.134 4.208 4.340 0.003 0.000 0.201 368 Q C 1.710 177.726 176.000 0.027 0.000 0.972 368 Q CA 1.380 57.096 55.803 -0.146 0.000 0.847 368 Q CB -0.115 28.441 28.738 -0.304 0.000 0.903 368 Q HN 0.760 nan 8.270 nan 0.000 0.433 369 E N 0.662 120.872 120.200 0.017 0.000 2.110 369 E HA -0.202 4.150 4.350 0.003 0.000 0.193 369 E C 1.750 178.393 176.600 0.072 0.000 0.988 369 E CA 1.204 57.622 56.400 0.030 0.000 0.804 369 E CB -0.023 29.678 29.700 0.002 0.000 0.745 369 E HN 0.522 nan 8.360 nan 0.000 0.458 370 E N 0.242 120.515 120.200 0.122 0.000 2.072 370 E HA -0.106 4.245 4.350 0.003 0.000 0.191 370 E C 2.221 179.012 176.600 0.319 0.000 0.985 370 E CA 0.839 57.343 56.400 0.172 0.000 0.801 370 E CB 0.074 29.953 29.700 0.299 0.000 0.750 370 E HN 0.005 nan 8.360 nan 0.000 0.452 371 V N 1.487 121.639 119.914 0.396 0.000 2.343 371 V HA -0.283 3.838 4.120 0.003 0.000 0.247 371 V C 2.369 178.748 176.094 0.475 0.000 1.051 371 V CA 2.083 64.712 62.300 0.548 0.000 1.036 371 V CB -0.433 31.645 31.823 0.425 0.000 0.654 371 V HN 0.316 nan 8.190 nan 0.000 0.451 372 E N -0.251 120.111 120.200 0.271 0.000 2.058 372 E HA -0.340 4.012 4.350 0.003 0.000 0.194 372 E C 2.184 178.916 176.600 0.221 0.000 0.997 372 E CA 2.078 58.599 56.400 0.202 0.000 0.801 372 E CB -0.247 29.492 29.700 0.064 0.000 0.746 372 E HN 0.802 nan 8.360 nan 0.000 0.450 373 H N -1.116 117.970 119.070 0.027 0.000 2.321 373 H HA -0.141 4.416 4.556 0.002 0.000 0.300 373 H C 1.559 176.928 175.328 0.068 0.000 1.087 373 H CA 2.474 58.452 56.048 -0.116 0.000 1.319 373 H CB -0.356 29.098 29.762 -0.514 0.000 1.379 373 H HN 0.277 nan 8.280 nan 0.000 0.501 374 W N -1.316 120.154 121.300 0.285 0.000 2.584 374 W HA 0.045 4.709 4.660 0.006 0.000 0.264 374 W C 1.104 177.662 176.519 0.065 0.000 1.264 374 W CA 0.078 57.522 57.345 0.164 0.000 1.306 374 W CB 0.177 29.611 29.460 -0.044 0.000 1.110 374 W HN 0.162 nan 8.180 nan 0.000 0.606 375 F N -3.638 116.638 119.950 0.543 0.000 2.711 375 F HA 0.196 4.724 4.527 0.001 0.000 0.296 375 F C 0.655 176.545 175.800 0.150 0.000 1.096 375 F CA -0.857 57.346 58.000 0.338 0.000 1.280 375 F CB -0.926 38.180 39.000 0.176 0.000 1.060 375 F HN -0.387 nan 8.300 nan 0.000 0.608 376 Y N 4.831 125.245 120.300 0.190 0.000 2.721 376 Y HA 0.127 4.678 4.550 0.003 0.000 0.329 376 Y C -2.342 173.530 175.900 -0.046 0.000 1.211 376 Y CA -3.032 55.094 58.100 0.043 0.000 1.512 376 Y CB 0.014 38.484 38.460 0.018 0.000 1.249 376 Y HN -0.160 nan 8.280 nan 0.000 0.549 377 P HA 0.074 nan 4.420 nan 0.000 0.268 377 P C -1.439 175.642 177.300 -0.364 0.000 1.204 377 P CA 0.278 63.118 63.100 -0.433 0.000 0.768 377 P CB 0.481 31.892 31.700 -0.481 0.000 0.842 378 Q N 1.584 121.207 119.800 -0.294 0.000 2.275 378 Q HA 0.164 4.506 4.340 0.003 0.000 0.266 378 Q C -0.282 175.605 176.000 -0.189 0.000 1.002 378 Q CA -0.769 54.896 55.803 -0.231 0.000 0.761 378 Q CB 2.038 30.603 28.738 -0.289 0.000 1.255 378 Q HN 0.500 nan 8.270 nan 0.000 0.446 379 E N 3.067 123.197 120.200 -0.116 0.000 2.452 379 E HA -0.087 4.264 4.350 0.003 0.000 0.261 379 E C -0.241 176.338 176.600 -0.034 0.000 0.987 379 E CA -0.115 56.251 56.400 -0.057 0.000 0.926 379 E CB 0.241 29.920 29.700 -0.036 0.000 0.934 379 E HN 0.575 nan 8.360 nan 0.000 0.452 380 N N 1.293 120.008 118.700 0.025 0.000 2.753 380 N HA -0.218 4.524 4.740 0.003 0.000 0.251 380 N C 0.200 175.768 175.510 0.097 0.000 1.097 380 N CA 1.645 54.738 53.050 0.072 0.000 0.786 380 N CB -1.245 37.263 38.487 0.035 0.000 1.137 380 N HN 0.659 nan 8.380 nan 0.000 0.566 381 I N -1.345 119.214 120.570 -0.019 0.000 3.685 381 I HA 0.281 4.453 4.170 0.003 0.000 0.258 381 I C 0.069 175.970 176.117 -0.360 0.000 1.135 381 I CA -0.077 61.126 61.300 -0.161 0.000 1.436 381 I CB 0.538 38.255 38.000 -0.471 0.000 1.670 381 I HN 0.021 nan 8.210 nan 0.000 0.424 382 I N 0.724 121.003 120.570 -0.485 0.000 2.607 382 I HA 0.411 4.583 4.170 0.003 0.000 0.290 382 I C -1.925 174.021 176.117 -0.284 0.000 1.129 382 I CA -0.211 60.811 61.300 -0.463 0.000 1.042 382 I CB 1.944 39.458 38.000 -0.810 0.000 1.242 382 I HN 0.020 nan 8.210 nan 0.000 0.421 383 D N 5.599 125.827 120.400 -0.287 0.000 2.375 383 D HA 0.536 5.177 4.640 0.003 0.000 0.247 383 D C -1.097 175.082 176.300 -0.202 0.000 1.061 383 D CA -0.179 53.628 54.000 -0.322 0.000 0.834 383 D CB 2.238 42.704 40.800 -0.557 0.000 1.247 383 D HN 0.486 nan 8.370 nan 0.000 0.489 384 T N 2.086 116.588 114.554 -0.086 0.000 2.879 384 T HA 0.429 4.780 4.350 0.003 0.000 0.290 384 T C -0.662 174.030 174.700 -0.013 0.000 0.993 384 T CA -0.479 61.679 62.100 0.096 0.000 0.975 384 T CB 0.719 69.661 68.868 0.124 0.000 0.981 384 T HN 0.113 nan 8.240 nan 0.000 0.439 385 F N 2.339 122.336 119.950 0.078 0.000 2.482 385 F HA 0.629 5.157 4.527 0.003 0.000 0.331 385 F C 0.374 176.253 175.800 0.132 0.000 1.115 385 F CA -1.053 56.996 58.000 0.080 0.000 0.955 385 F CB 1.747 40.803 39.000 0.094 0.000 1.136 385 F HN 0.379 nan 8.300 nan 0.000 0.452 386 V N 1.049 121.090 119.914 0.212 0.000 2.732 386 V HA 0.695 4.817 4.120 0.003 0.000 0.310 386 V C -0.691 175.503 176.094 0.166 0.000 1.053 386 V CA -0.906 61.509 62.300 0.192 0.000 0.957 386 V CB 1.605 33.489 31.823 0.101 0.000 1.018 386 V HN 0.438 nan 8.190 nan 0.000 0.452 387 V N 3.173 123.171 119.914 0.140 0.000 2.334 387 V HA 0.367 4.489 4.120 0.003 0.000 0.267 387 V C 0.295 176.435 176.094 0.077 0.000 1.040 387 V CA -0.077 62.282 62.300 0.099 0.000 0.866 387 V CB 0.686 32.554 31.823 0.077 0.000 1.019 387 V HN 1.052 nan 8.190 nan 0.000 0.468 388 E N 5.281 125.520 120.200 0.066 0.000 2.081 388 E HA 0.247 4.599 4.350 0.003 0.000 0.276 388 E C 0.088 176.713 176.600 0.041 0.000 0.950 388 E CA -0.623 55.806 56.400 0.049 0.000 0.776 388 E CB 0.766 30.492 29.700 0.042 0.000 1.094 388 E HN 0.849 nan 8.360 nan 0.000 0.402 389 N N 3.318 122.039 118.700 0.036 0.000 2.328 389 N HA 0.038 4.779 4.740 0.003 0.000 0.277 389 N C 0.805 176.330 175.510 0.025 0.000 1.286 389 N CA 0.348 53.416 53.050 0.030 0.000 0.949 389 N CB 0.138 38.641 38.487 0.027 0.000 1.136 389 N HN 0.328 nan 8.380 nan 0.000 0.550 390 A N -0.935 121.897 122.820 0.021 0.000 2.125 390 A HA -0.111 4.211 4.320 0.003 0.000 0.219 390 A C 1.217 178.811 177.584 0.016 0.000 1.156 390 A CA 1.281 53.328 52.037 0.018 0.000 0.671 390 A CB -0.974 18.035 19.000 0.015 0.000 0.794 390 A HN 0.762 nan 8.150 nan 0.000 0.459 391 N N -1.501 117.209 118.700 0.017 0.000 2.280 391 N HA 0.312 5.054 4.740 0.003 0.000 0.192 391 N C 0.969 176.490 175.510 0.017 0.000 1.109 391 N CA 0.953 54.012 53.050 0.016 0.000 0.855 391 N CB 0.564 39.060 38.487 0.015 0.000 0.974 391 N HN 0.527 nan 8.380 nan 0.000 0.482 392 G N 0.487 109.299 108.800 0.020 0.000 2.141 392 G HA2 -0.292 3.669 3.960 0.003 0.000 0.242 392 G HA3 -0.292 3.669 3.960 0.003 0.000 0.242 392 G C -0.151 174.763 174.900 0.023 0.000 0.982 392 G CA -0.098 45.015 45.100 0.021 0.000 0.662 392 G HN 0.422 nan 8.290 nan 0.000 0.527 393 E N 0.277 120.492 120.200 0.025 0.000 2.197 393 E HA 0.508 4.860 4.350 0.003 0.000 0.281 393 E C 0.147 176.768 176.600 0.036 0.000 0.995 393 E CA -0.730 55.687 56.400 0.028 0.000 0.808 393 E CB 1.338 31.053 29.700 0.025 0.000 1.093 393 E HN 0.071 nan 8.360 nan 0.000 0.394 394 V N 4.617 124.556 119.914 0.041 0.000 2.427 394 V HA 0.060 4.182 4.120 0.003 0.000 0.268 394 V C 1.178 177.309 176.094 0.060 0.000 1.046 394 V CA 0.459 62.793 62.300 0.056 0.000 0.970 394 V CB 0.818 32.677 31.823 0.060 0.000 1.001 394 V HN 0.928 nan 8.190 nan 0.000 0.476 395 T N -0.544 114.046 114.554 0.060 0.000 2.975 395 T HA 0.283 4.635 4.350 0.003 0.000 0.257 395 T C 0.200 174.922 174.700 0.037 0.000 1.003 395 T CA -0.127 61.999 62.100 0.045 0.000 0.932 395 T CB 0.365 69.253 68.868 0.034 0.000 1.087 395 T HN 0.602 nan 8.240 nan 0.000 0.512 396 D N 0.568 121.006 120.400 0.063 0.000 2.609 396 D HA 0.509 5.150 4.640 0.003 0.000 0.239 396 D C -1.593 174.792 176.300 0.141 0.000 1.229 396 D CA -0.527 53.487 54.000 0.024 0.000 0.808 396 D CB 2.466 43.276 40.800 0.017 0.000 1.448 396 D HN 0.346 nan 8.370 nan 0.000 0.433 397 F N -0.533 119.408 119.950 -0.014 0.000 2.654 397 F HA 0.678 5.209 4.527 0.006 0.000 0.308 397 F C -2.189 173.647 175.800 0.060 0.000 1.108 397 F CA -1.207 56.808 58.000 0.026 0.000 0.957 397 F CB 0.850 39.845 39.000 -0.009 0.000 1.309 397 F HN 0.217 nan 8.300 nan 0.000 0.446 398 L N 1.363 122.824 121.223 0.397 0.000 2.341 398 L HA 1.009 5.350 4.340 0.003 0.000 0.267 398 L C -0.618 176.585 176.870 0.554 0.000 1.009 398 L CA -0.830 54.227 54.840 0.363 0.000 0.819 398 L CB 1.961 44.174 42.059 0.257 0.000 1.323 398 L HN 0.954 nan 8.230 nan 0.000 0.425 399 S N 0.880 116.930 115.700 0.583 0.000 2.541 399 S HA 0.904 5.376 4.470 0.003 0.000 0.271 399 S C -0.996 173.952 174.600 0.580 0.000 1.133 399 S CA -0.675 57.862 58.200 0.563 0.000 0.876 399 S CB 1.292 65.034 63.200 0.903 0.000 1.105 399 S HN 1.041 nan 8.310 nan 0.000 0.470 400 F N -0.536 119.648 119.950 0.390 0.000 2.608 400 F HA 0.804 5.333 4.527 0.002 0.000 0.309 400 F C -1.014 174.851 175.800 0.109 0.000 1.103 400 F CA -1.555 56.546 58.000 0.169 0.000 0.954 400 F CB 0.509 39.506 39.000 -0.006 0.000 1.267 400 F HN 0.765 nan 8.300 nan 0.000 0.444 401 Y N -0.911 119.514 120.300 0.208 0.000 2.453 401 Y HA 0.816 5.368 4.550 0.003 0.000 0.326 401 Y C -0.460 175.605 175.900 0.276 0.000 1.186 401 Y CA -1.435 56.745 58.100 0.134 0.000 1.200 401 Y CB 1.007 39.531 38.460 0.106 0.000 1.247 401 Y HN 0.668 nan 8.280 nan 0.000 0.482 402 T N 4.709 119.588 114.554 0.542 0.000 2.744 402 T HA 0.483 4.835 4.350 0.003 0.000 0.291 402 T C -1.412 173.503 174.700 0.358 0.000 0.957 402 T CA -0.338 62.070 62.100 0.513 0.000 1.002 402 T CB 0.562 69.732 68.868 0.503 0.000 0.919 402 T HN 0.623 nan 8.240 nan 0.000 0.468 403 L N 7.400 128.765 121.223 0.238 0.000 2.573 403 L HA 0.465 4.807 4.340 0.003 0.000 0.260 403 L C -2.703 174.212 176.870 0.075 0.000 0.997 403 L CA -1.909 52.871 54.840 -0.100 0.000 0.890 403 L CB 1.533 43.319 42.059 -0.456 0.000 1.179 403 L HN 0.307 nan 8.230 nan 0.000 0.439 404 P HA 0.396 nan 4.420 nan 0.000 0.276 404 P C -0.857 176.526 177.300 0.139 0.000 1.252 404 P CA -0.222 62.942 63.100 0.106 0.000 0.802 404 P CB 1.309 33.061 31.700 0.086 0.000 1.035 405 S N -0.453 115.342 115.700 0.157 0.000 2.532 405 S HA 0.448 4.920 4.470 0.003 0.000 0.301 405 S C -0.346 174.368 174.600 0.191 0.000 1.083 405 S CA -0.438 57.887 58.200 0.209 0.000 1.025 405 S CB 1.013 64.342 63.200 0.215 0.000 1.056 405 S HN 0.356 nan 8.310 nan 0.000 0.494 406 T N 2.645 117.315 114.554 0.193 0.000 2.832 406 T HA 0.359 4.711 4.350 0.003 0.000 0.296 406 T C 0.164 174.986 174.700 0.203 0.000 0.968 406 T CA -0.136 62.062 62.100 0.164 0.000 1.107 406 T CB -0.065 68.873 68.868 0.118 0.000 0.916 406 T HN 0.397 nan 8.240 nan 0.000 0.517 407 I N 4.228 124.903 120.570 0.175 0.000 2.281 407 I HA 0.202 4.374 4.170 0.003 0.000 0.293 407 I C 0.505 176.633 176.117 0.019 0.000 1.085 407 I CA -0.367 60.991 61.300 0.098 0.000 1.257 407 I CB 0.306 38.374 38.000 0.114 0.000 1.430 407 I HN 0.473 nan 8.210 nan 0.000 0.489 408 M N 6.579 126.133 119.600 -0.077 0.000 2.246 408 M HA 0.081 4.563 4.480 0.003 0.000 0.350 408 M C 0.715 177.004 176.300 -0.019 0.000 1.406 408 M CA 0.485 55.759 55.300 -0.043 0.000 1.089 408 M CB -0.007 32.543 32.600 -0.083 0.000 1.782 408 M HN 0.568 nan 8.290 nan 0.000 0.457 409 N N 0.141 118.848 118.700 0.012 0.000 2.741 409 N HA -0.220 4.522 4.740 0.003 0.000 0.251 409 N C -0.615 174.906 175.510 0.018 0.000 1.112 409 N CA 0.657 53.710 53.050 0.005 0.000 0.750 409 N CB -1.537 36.934 38.487 -0.027 0.000 1.119 409 N HN 0.719 nan 8.380 nan 0.000 0.561 410 H N 0.751 119.813 119.070 -0.013 0.000 2.562 410 H HA 0.203 4.761 4.556 0.003 0.000 0.314 410 H C -1.462 173.875 175.328 0.015 0.000 1.079 410 H CA -1.237 54.816 56.048 0.009 0.000 1.349 410 H CB 1.581 31.367 29.762 0.040 0.000 1.432 410 H HN -0.097 nan 8.280 nan 0.000 0.479 411 P HA -0.095 nan 4.420 nan 0.000 0.217 411 P C 1.179 178.530 177.300 0.085 0.000 1.151 411 P CA 1.564 64.667 63.100 0.005 0.000 0.828 411 P CB 0.487 32.141 31.700 -0.076 0.000 0.788 412 T N -5.958 108.729 114.554 0.222 0.000 3.056 412 T HA 0.095 4.447 4.350 0.003 0.000 0.243 412 T C 0.528 175.162 174.700 -0.109 0.000 0.995 412 T CA 0.052 62.170 62.100 0.030 0.000 1.091 412 T CB -0.751 68.076 68.868 -0.069 0.000 0.990 412 T HN 0.028 nan 8.240 nan 0.000 0.464 413 H N 1.417 120.566 119.070 0.131 0.000 2.597 413 H HA 0.501 5.060 4.556 0.004 0.000 0.303 413 H C 0.737 176.026 175.328 -0.066 0.000 1.057 413 H CA -0.739 55.246 56.048 -0.104 0.000 1.261 413 H CB 1.337 30.903 29.762 -0.326 0.000 1.397 413 H HN -0.021 nan 8.280 nan 0.000 0.461 414 K N 1.315 121.771 120.400 0.093 0.000 2.334 414 K HA 0.107 4.429 4.320 0.003 0.000 0.195 414 K C 0.176 176.835 176.600 0.098 0.000 1.045 414 K CA 0.243 56.586 56.287 0.093 0.000 1.004 414 K CB 0.586 33.131 32.500 0.074 0.000 0.837 414 K HN 0.586 nan 8.250 nan 0.000 0.510 415 S N 0.218 115.973 115.700 0.093 0.000 2.556 415 S HA 0.562 5.033 4.470 0.003 0.000 0.271 415 S C -1.435 173.199 174.600 0.057 0.000 1.135 415 S CA -1.077 57.177 58.200 0.090 0.000 0.858 415 S CB 1.833 65.077 63.200 0.073 0.000 1.114 415 S HN -0.019 nan 8.310 nan 0.000 0.468 416 L N 1.428 122.675 121.223 0.040 0.000 2.356 416 L HA 0.637 4.978 4.340 0.003 0.000 0.277 416 L C -0.585 176.265 176.870 -0.033 0.000 0.996 416 L CA -0.682 54.126 54.840 -0.054 0.000 0.822 416 L CB 1.467 43.431 42.059 -0.158 0.000 1.256 416 L HN 0.975 nan 8.230 nan 0.000 0.413 417 K N 4.078 124.456 120.400 -0.037 0.000 2.262 417 K HA 0.755 5.076 4.320 0.003 0.000 0.282 417 K C -0.985 175.718 176.600 0.171 0.000 1.066 417 K CA -0.280 56.035 56.287 0.047 0.000 0.901 417 K CB 0.889 33.341 32.500 -0.080 0.000 1.089 417 K HN 0.841 nan 8.250 nan 0.000 0.476 418 A N 2.955 125.912 122.820 0.228 0.000 2.342 418 A HA 0.741 5.063 4.320 0.003 0.000 0.323 418 A C -1.041 176.528 177.584 -0.025 0.000 1.125 418 A CA -0.751 51.313 52.037 0.044 0.000 0.785 418 A CB 1.542 20.495 19.000 -0.079 0.000 1.221 418 A HN 0.757 nan 8.150 nan 0.000 0.463 419 A N 1.255 123.697 122.820 -0.629 0.000 2.312 419 A HA 0.734 5.055 4.320 0.003 0.000 0.326 419 A C -1.323 175.649 177.584 -1.020 0.000 1.172 419 A CA -0.316 51.116 52.037 -1.008 0.000 0.821 419 A CB 0.435 18.421 19.000 -1.690 0.000 1.166 419 A HN 0.770 nan 8.150 nan 0.000 0.493 420 Y N 1.133 120.911 120.300 -0.870 0.000 2.331 420 Y HA 0.379 4.930 4.550 0.002 0.000 0.334 420 Y C 0.902 176.369 175.900 -0.723 0.000 0.960 420 Y CA -0.191 57.354 58.100 -0.925 0.000 1.130 420 Y CB 2.152 39.844 38.460 -1.280 0.000 1.164 420 Y HN 0.700 nan 8.280 nan 0.000 0.458 421 S N 3.792 119.213 115.700 -0.464 0.000 2.575 421 S HA 0.001 4.472 4.470 0.003 0.000 0.295 421 S C 0.120 174.839 174.600 0.200 0.000 1.267 421 S CA 0.098 58.306 58.200 0.013 0.000 1.074 421 S CB 0.053 63.353 63.200 0.167 0.000 0.829 421 S HN 0.603 nan 8.310 nan 0.000 0.497 422 F N 4.927 124.978 119.950 0.168 0.000 2.393 422 F HA 0.523 5.052 4.527 0.002 0.000 0.205 422 F C -0.645 175.173 175.800 0.029 0.000 1.104 422 F CA -0.718 57.402 58.000 0.200 0.000 1.070 422 F CB -0.176 39.105 39.000 0.468 0.000 1.368 422 F HN 0.615 nan 8.300 nan 0.000 0.607 423 Y N 1.701 122.165 120.300 0.274 0.000 2.352 423 Y HA 0.386 4.939 4.550 0.004 0.000 0.339 423 Y C -0.602 175.396 175.900 0.163 0.000 0.992 423 Y CA -0.966 57.241 58.100 0.178 0.000 1.100 423 Y CB 0.905 39.497 38.460 0.219 0.000 1.192 423 Y HN 0.136 nan 8.280 nan 0.000 0.458 424 N N 2.912 121.644 118.700 0.052 0.000 2.483 424 N HA 0.390 5.132 4.740 0.003 0.000 0.267 424 N C -1.577 173.583 175.510 -0.584 0.000 0.998 424 N CA -0.390 52.543 53.050 -0.195 0.000 0.918 424 N CB 2.511 40.980 38.487 -0.030 0.000 1.215 424 N HN 0.260 nan 8.380 nan 0.000 0.500 425 V N 2.719 122.034 119.914 -0.998 0.000 2.417 425 V HA 0.322 4.443 4.120 0.003 0.000 0.291 425 V C -0.388 175.337 176.094 -0.615 0.000 1.024 425 V CA -0.721 60.881 62.300 -1.163 0.000 0.861 425 V CB 0.939 32.023 31.823 -1.231 0.000 0.985 425 V HN 0.751 nan 8.190 nan 0.000 0.436 426 H N 1.101 119.880 119.070 -0.486 0.000 2.538 426 H HA 0.719 5.276 4.556 0.002 0.000 0.353 426 H C 0.342 175.627 175.328 -0.071 0.000 1.109 426 H CA -0.060 55.870 56.048 -0.197 0.000 1.192 426 H CB 2.053 31.747 29.762 -0.114 0.000 1.555 426 H HN 0.520 nan 8.280 nan 0.000 0.518 427 T N -0.531 113.996 114.554 -0.044 0.000 2.980 427 T HA 0.072 4.424 4.350 0.003 0.000 0.252 427 T C 0.972 175.699 174.700 0.045 0.000 0.962 427 T CA -0.091 61.992 62.100 -0.028 0.000 0.932 427 T CB 0.226 69.075 68.868 -0.032 0.000 1.188 427 T HN 0.505 nan 8.240 nan 0.000 0.500 428 Q N 0.783 120.617 119.800 0.058 0.000 2.313 428 Q HA 0.294 4.635 4.340 0.003 0.000 0.263 428 Q C -0.003 176.028 176.000 0.051 0.000 0.820 428 Q CA 0.566 56.399 55.803 0.051 0.000 0.974 428 Q CB 1.077 29.834 28.738 0.032 0.000 1.156 428 Q HN 0.423 nan 8.270 nan 0.000 0.517 429 T N 4.010 118.596 114.554 0.054 0.000 2.799 429 T HA 0.401 4.752 4.350 0.003 0.000 0.286 429 T C -2.575 172.128 174.700 0.006 0.000 0.973 429 T CA -1.312 60.802 62.100 0.023 0.000 1.035 429 T CB 1.544 70.418 68.868 0.011 0.000 0.932 429 T HN -0.112 nan 8.240 nan 0.000 0.469 430 P HA 0.031 nan 4.420 nan 0.000 0.264 430 P C 0.878 178.061 177.300 -0.195 0.000 1.183 430 P CA -0.360 62.673 63.100 -0.111 0.000 0.763 430 P CB 0.455 32.108 31.700 -0.080 0.000 0.807 431 L N 4.945 125.939 121.223 -0.381 0.000 2.042 431 L HA -0.172 4.169 4.340 0.003 0.000 0.210 431 L C 1.888 178.601 176.870 -0.262 0.000 1.076 431 L CA 1.808 56.430 54.840 -0.364 0.000 0.749 431 L CB -1.372 40.426 42.059 -0.435 0.000 0.893 431 L HN 0.286 nan 8.230 nan 0.000 0.432 432 L N -0.314 120.802 121.223 -0.180 0.000 2.043 432 L HA -0.257 4.085 4.340 0.003 0.000 0.212 432 L C 2.063 178.832 176.870 -0.168 0.000 1.075 432 L CA 2.076 56.831 54.840 -0.141 0.000 0.752 432 L CB -0.916 41.107 42.059 -0.060 0.000 0.891 432 L HN 0.362 nan 8.230 nan 0.000 0.432 433 D N -0.852 119.466 120.400 -0.138 0.000 2.117 433 D HA -0.162 4.480 4.640 0.003 0.000 0.198 433 D C 2.400 178.616 176.300 -0.140 0.000 0.982 433 D CA 1.154 55.084 54.000 -0.117 0.000 0.828 433 D CB -0.202 40.551 40.800 -0.079 0.000 0.967 433 D HN 0.343 nan 8.370 nan 0.000 0.464 434 L N 0.211 121.341 121.223 -0.154 0.000 2.012 434 L HA -0.190 4.152 4.340 0.003 0.000 0.210 434 L C 2.335 179.077 176.870 -0.214 0.000 1.073 434 L CA 0.950 55.701 54.840 -0.147 0.000 0.748 434 L CB -0.198 41.778 42.059 -0.138 0.000 0.891 434 L HN 0.074 nan 8.230 nan 0.000 0.431 435 M N -1.473 117.917 119.600 -0.352 0.000 2.254 435 M HA -0.131 4.350 4.480 0.003 0.000 0.265 435 M C 2.524 178.584 176.300 -0.401 0.000 1.066 435 M CA 1.243 56.247 55.300 -0.494 0.000 1.123 435 M CB -1.340 30.666 32.600 -0.989 0.000 1.388 435 M HN 0.162 nan 8.290 nan 0.000 0.425 436 S N 0.755 116.283 115.700 -0.287 0.000 2.370 436 S HA -0.176 4.296 4.470 0.003 0.000 0.226 436 S C 1.482 175.947 174.600 -0.225 0.000 1.033 436 S CA 1.694 59.763 58.200 -0.219 0.000 1.011 436 S CB -0.125 62.988 63.200 -0.145 0.000 0.852 436 S HN 0.372 nan 8.310 nan 0.000 0.457 437 D N 1.123 121.405 120.400 -0.197 0.000 2.144 437 D HA 0.068 4.710 4.640 0.003 0.000 0.200 437 D C 2.196 178.361 176.300 -0.225 0.000 0.978 437 D CA 1.144 55.037 54.000 -0.179 0.000 0.833 437 D CB -0.620 40.103 40.800 -0.129 0.000 0.961 437 D HN 0.472 nan 8.370 nan 0.000 0.470 438 A N 0.682 123.352 122.820 -0.250 0.000 1.908 438 A HA -0.150 4.172 4.320 0.003 0.000 0.218 438 A C 2.350 179.599 177.584 -0.560 0.000 1.181 438 A CA 0.977 52.850 52.037 -0.273 0.000 0.627 438 A CB -0.791 18.076 19.000 -0.223 0.000 0.818 438 A HN 0.219 nan 8.150 nan 0.000 0.445 439 L N -0.600 120.223 121.223 -0.666 0.000 2.012 439 L HA -0.192 4.150 4.340 0.003 0.000 0.210 439 L C 2.563 179.226 176.870 -0.346 0.000 1.073 439 L CA 1.362 55.830 54.840 -0.620 0.000 0.748 439 L CB -0.771 40.989 42.059 -0.498 0.000 0.891 439 L HN 0.256 nan 8.230 nan 0.000 0.431 440 V N 0.178 119.939 119.914 -0.255 0.000 2.287 440 V HA -0.300 3.821 4.120 0.003 0.000 0.248 440 V C 2.443 178.458 176.094 -0.133 0.000 1.053 440 V CA 1.763 63.966 62.300 -0.162 0.000 1.027 440 V CB -0.430 31.314 31.823 -0.133 0.000 0.646 440 V HN 0.336 nan 8.190 nan 0.000 0.447 441 L N 0.024 121.147 121.223 -0.167 0.000 2.042 441 L HA -0.187 4.155 4.340 0.003 0.000 0.210 441 L C 2.720 179.606 176.870 0.027 0.000 1.076 441 L CA 1.646 56.424 54.840 -0.103 0.000 0.749 441 L CB -0.796 41.131 42.059 -0.220 0.000 0.893 441 L HN 0.369 nan 8.230 nan 0.000 0.432 442 A N -0.004 122.740 122.820 -0.126 0.000 1.902 442 A HA -0.254 4.068 4.320 0.003 0.000 0.217 442 A C 2.302 179.994 177.584 0.180 0.000 1.181 442 A CA 1.993 54.017 52.037 -0.022 0.000 0.623 442 A CB -0.403 18.371 19.000 -0.376 0.000 0.818 442 A HN 0.232 nan 8.150 nan 0.000 0.443 443 K N -0.165 120.244 120.400 0.015 0.000 2.057 443 K HA -0.050 4.272 4.320 0.003 0.000 0.207 443 K C 1.908 178.525 176.600 0.027 0.000 1.049 443 K CA 2.022 58.317 56.287 0.013 0.000 0.931 443 K CB -0.490 31.985 32.500 -0.042 0.000 0.714 443 K HN 0.495 nan 8.250 nan 0.000 0.440 444 M N 0.154 119.771 119.600 0.027 0.000 2.149 444 M HA -0.171 4.311 4.480 0.003 0.000 0.261 444 M C 1.556 177.887 176.300 0.051 0.000 1.064 444 M CA 1.729 57.049 55.300 0.033 0.000 1.102 444 M CB -0.135 32.486 32.600 0.035 0.000 1.369 444 M HN -0.005 nan 8.290 nan 0.000 0.408 445 K N -0.174 120.289 120.400 0.106 0.000 2.458 445 K HA 0.151 4.473 4.320 0.003 0.000 0.194 445 K C 0.881 177.404 176.600 -0.129 0.000 1.024 445 K CA 0.459 56.789 56.287 0.071 0.000 1.108 445 K CB 0.113 32.775 32.500 0.270 0.000 0.846 445 K HN 0.541 nan 8.250 nan 0.000 0.518 446 G N 1.139 109.889 108.800 -0.083 0.000 2.132 446 G HA2 -0.261 3.701 3.960 0.003 0.000 0.234 446 G HA3 -0.261 3.701 3.960 0.003 0.000 0.234 446 G C -0.076 174.698 174.900 -0.210 0.000 0.989 446 G CA -0.460 44.550 45.100 -0.149 0.000 0.676 446 G HN 0.171 nan 8.290 nan 0.000 0.522 447 F N 0.947 120.869 119.950 -0.048 0.000 2.506 447 F HA 0.357 4.888 4.527 0.005 0.000 0.351 447 F C 1.508 177.232 175.800 -0.127 0.000 1.136 447 F CA 0.186 58.135 58.000 -0.085 0.000 1.298 447 F CB 0.637 39.576 39.000 -0.101 0.000 1.145 447 F HN -0.029 nan 8.300 nan 0.000 0.593 448 D N 0.566 120.979 120.400 0.022 0.000 2.301 448 D HA 0.060 4.702 4.640 0.003 0.000 0.206 448 D C -0.047 176.133 176.300 -0.199 0.000 0.979 448 D CA 0.888 54.817 54.000 -0.118 0.000 0.874 448 D CB 0.849 41.536 40.800 -0.188 0.000 0.968 448 D HN 0.190 nan 8.370 nan 0.000 0.510 449 V N 0.035 119.830 119.914 -0.197 0.000 3.012 449 V HA 0.442 4.563 4.120 0.003 0.000 0.307 449 V C -2.041 173.915 176.094 -0.231 0.000 1.166 449 V CA -0.985 61.148 62.300 -0.279 0.000 0.974 449 V CB 2.836 34.359 31.823 -0.500 0.000 1.040 449 V HN -0.084 nan 8.190 nan 0.000 0.428 450 F N 5.596 125.320 119.950 -0.377 0.000 2.427 450 F HA 0.645 5.171 4.527 -0.001 0.000 0.348 450 F C -0.055 175.599 175.800 -0.243 0.000 1.125 450 F CA -0.404 57.357 58.000 -0.399 0.000 0.989 450 F CB 1.362 40.114 39.000 -0.413 0.000 1.165 450 F HN 0.541 nan 8.300 nan 0.000 0.442 451 N N 4.465 122.791 118.700 -0.623 0.000 2.430 451 N HA 0.751 5.493 4.740 0.003 0.000 0.292 451 N C -1.156 174.176 175.510 -0.295 0.000 1.051 451 N CA -0.413 52.392 53.050 -0.409 0.000 0.917 451 N CB 1.953 39.900 38.487 -0.899 0.000 1.164 451 N HN 0.702 nan 8.380 nan 0.000 0.484 452 A N 1.651 124.466 122.820 -0.009 0.000 2.572 452 A HA 0.670 4.991 4.320 0.003 0.000 0.295 452 A C -0.765 176.748 177.584 -0.118 0.000 1.072 452 A CA -0.596 51.413 52.037 -0.046 0.000 0.691 452 A CB 0.992 20.030 19.000 0.064 0.000 1.291 452 A HN 0.525 nan 8.150 nan 0.000 0.404 453 L N 0.419 121.579 121.223 -0.104 0.000 2.431 453 L HA 0.355 4.697 4.340 0.003 0.000 0.260 453 L C 0.672 177.444 176.870 -0.163 0.000 1.098 453 L CA -0.669 54.142 54.840 -0.049 0.000 0.800 453 L CB 0.846 42.917 42.059 0.020 0.000 1.210 453 L HN 0.898 nan 8.230 nan 0.000 0.465 454 D N 0.150 120.487 120.400 -0.106 0.000 2.370 454 D HA 0.142 4.783 4.640 0.003 0.000 0.230 454 D C 0.005 176.170 176.300 -0.224 0.000 1.143 454 D CA -0.260 53.588 54.000 -0.253 0.000 0.834 454 D CB -0.377 40.353 40.800 -0.117 0.000 0.944 454 D HN 0.146 nan 8.370 nan 0.000 0.504 455 L N -3.177 117.921 121.223 -0.207 0.000 2.567 455 L HA 0.513 4.855 4.340 0.003 0.000 0.238 455 L C 1.393 178.092 176.870 -0.285 0.000 1.168 455 L CA -1.343 53.350 54.840 -0.244 0.000 0.817 455 L CB -0.529 41.367 42.059 -0.272 0.000 1.409 455 L HN -0.098 nan 8.230 nan 0.000 0.502 456 M N -1.518 117.834 119.600 -0.414 0.000 7.319 456 M HA -0.335 4.146 4.480 0.003 0.000 0.308 456 M C 0.782 177.035 176.300 -0.077 0.000 0.480 456 M CA 2.231 57.235 55.300 -0.493 0.000 1.311 456 M CB -1.003 31.269 32.600 -0.547 0.000 0.421 456 M HN 0.847 nan 8.290 nan 0.000 0.914 457 E N 0.338 120.585 120.200 0.078 0.000 2.394 457 E HA 0.093 4.445 4.350 0.003 0.000 0.191 457 E C 0.649 177.170 176.600 -0.131 0.000 1.044 457 E CA -0.178 56.264 56.400 0.069 0.000 0.939 457 E CB -0.083 29.758 29.700 0.235 0.000 1.089 457 E HN 0.365 nan 8.360 nan 0.000 0.456 458 N N 1.558 120.068 118.700 -0.317 0.000 2.223 458 N HA -0.128 4.613 4.740 0.003 0.000 0.185 458 N C 1.264 176.056 175.510 -1.197 0.000 1.016 458 N CA 0.905 53.419 53.050 -0.893 0.000 0.863 458 N CB 0.032 38.085 38.487 -0.723 0.000 0.983 458 N HN 0.173 nan 8.380 nan 0.000 0.429 459 K N 0.009 119.984 120.400 -0.708 0.000 2.281 459 K HA -0.090 4.231 4.320 0.003 0.000 0.203 459 K C 1.821 178.119 176.600 -0.504 0.000 1.046 459 K CA 1.472 57.381 56.287 -0.629 0.000 0.938 459 K CB -0.263 32.011 32.500 -0.377 0.000 0.737 459 K HN 0.431 nan 8.250 nan 0.000 0.458 460 T N -0.844 113.478 114.554 -0.387 0.000 2.962 460 T HA -0.129 4.223 4.350 0.003 0.000 0.270 460 T C 1.517 176.134 174.700 -0.140 0.000 1.088 460 T CA 0.887 62.869 62.100 -0.196 0.000 1.127 460 T CB -0.276 68.549 68.868 -0.072 0.000 0.883 460 T HN 0.344 nan 8.240 nan 0.000 0.493 461 F N -0.891 118.921 119.950 -0.231 0.000 2.752 461 F HA 0.547 5.089 4.527 0.025 0.000 0.310 461 F C 1.472 177.120 175.800 -0.253 0.000 1.097 461 F CA -1.017 56.859 58.000 -0.208 0.000 1.238 461 F CB -0.359 38.532 39.000 -0.183 0.000 1.061 461 F HN -0.004 nan 8.300 nan 0.000 0.591 462 L N 0.966 121.765 121.223 -0.706 0.000 1.989 462 L HA -0.157 4.185 4.340 0.003 0.000 0.211 462 L C 2.442 179.224 176.870 -0.145 0.000 1.071 462 L CA 2.062 56.461 54.840 -0.735 0.000 0.749 462 L CB -0.639 40.556 42.059 -1.440 0.000 0.890 462 L HN 0.212 nan 8.230 nan 0.000 0.431 463 E N -0.214 119.876 120.200 -0.183 0.000 2.107 463 E HA -0.185 4.166 4.350 0.003 0.000 0.191 463 E C 2.199 178.863 176.600 0.107 0.000 0.982 463 E CA 0.752 57.186 56.400 0.056 0.000 0.809 463 E CB 0.086 29.808 29.700 0.037 0.000 0.756 463 E HN 0.400 nan 8.360 nan 0.000 0.459 464 K N 0.482 120.922 120.400 0.068 0.000 2.097 464 K HA -0.073 4.248 4.320 0.003 0.000 0.206 464 K C 1.614 178.287 176.600 0.122 0.000 1.049 464 K CA 0.835 57.170 56.287 0.079 0.000 0.933 464 K CB 0.042 32.576 32.500 0.057 0.000 0.717 464 K HN 0.119 nan 8.250 nan 0.000 0.442 465 L N 0.766 122.120 121.223 0.218 0.000 2.685 465 L HA 0.121 4.462 4.340 0.003 0.000 0.233 465 L C -0.280 176.744 176.870 0.257 0.000 1.173 465 L CA 0.023 55.004 54.840 0.235 0.000 0.961 465 L CB -0.132 42.116 42.059 0.314 0.000 1.217 465 L HN 0.138 nan 8.230 nan 0.000 0.478 466 K N -1.012 119.548 120.400 0.267 0.000 3.192 466 K HA -0.200 4.122 4.320 0.003 0.000 0.278 466 K C -0.184 176.613 176.600 0.328 0.000 1.164 466 K CA 0.404 56.848 56.287 0.262 0.000 0.816 466 K CB -2.116 30.498 32.500 0.190 0.000 1.256 466 K HN 0.119 nan 8.250 nan 0.000 0.497 467 F N 0.966 121.072 119.950 0.259 0.000 2.459 467 F HA 0.307 4.840 4.527 0.010 0.000 0.346 467 F C 1.638 177.719 175.800 0.469 0.000 1.128 467 F CA 0.521 58.730 58.000 0.350 0.000 1.268 467 F CB 0.900 40.115 39.000 0.359 0.000 1.161 467 F HN 0.104 nan 8.300 nan 0.000 0.583 468 G N 2.796 111.917 108.800 0.536 0.000 2.482 468 G HA2 0.544 4.505 3.960 0.003 0.000 0.317 468 G HA3 0.544 4.505 3.960 0.003 0.000 0.317 468 G C -1.314 173.532 174.900 -0.090 0.000 1.241 468 G CA -0.834 44.416 45.100 0.250 0.000 0.967 468 G HN 0.686 nan 8.290 nan 0.000 0.482 469 I N 1.336 121.491 120.570 -0.690 0.000 2.634 469 I HA 0.426 4.598 4.170 0.003 0.000 0.284 469 I C 1.136 176.987 176.117 -0.444 0.000 1.124 469 I CA 0.116 60.755 61.300 -1.100 0.000 1.417 469 I CB 0.761 37.996 38.000 -1.275 0.000 1.396 469 I HN 0.506 nan 8.210 nan 0.000 0.571 470 G N 4.928 113.508 108.800 -0.366 0.000 2.531 470 G HA2 0.244 4.205 3.960 0.003 0.000 0.313 470 G HA3 0.244 4.205 3.960 0.003 0.000 0.313 470 G C -0.929 173.925 174.900 -0.077 0.000 1.238 470 G CA -0.591 44.470 45.100 -0.065 0.000 0.994 470 G HN 0.568 nan 8.290 nan 0.000 0.493 471 D N -0.428 119.954 120.400 -0.030 0.000 2.362 471 D HA 0.492 5.134 4.640 0.003 0.000 0.242 471 D C 0.945 177.215 176.300 -0.051 0.000 1.132 471 D CA 1.547 55.515 54.000 -0.052 0.000 0.907 471 D CB 1.096 41.863 40.800 -0.056 0.000 1.195 471 D HN 0.927 nan 8.370 nan 0.000 0.429 472 G N 1.430 110.206 108.800 -0.040 0.000 2.746 472 G HA2 -0.152 3.810 3.960 0.003 0.000 0.685 472 G HA3 -0.152 3.810 3.960 0.003 0.000 0.685 472 G C -0.893 174.014 174.900 0.012 0.000 1.350 472 G CA -0.870 44.215 45.100 -0.026 0.000 0.837 472 G HN 0.522 nan 8.290 nan 0.000 0.564 473 N N -0.930 117.789 118.700 0.032 0.000 2.240 473 N HA 0.585 5.326 4.740 0.003 0.000 0.302 473 N C -1.111 174.451 175.510 0.088 0.000 1.106 473 N CA -0.657 52.434 53.050 0.068 0.000 0.778 473 N CB 2.225 40.742 38.487 0.051 0.000 1.431 473 N HN 0.652 nan 8.380 nan 0.000 0.479 474 L N 2.276 123.580 121.223 0.135 0.000 2.276 474 L HA 0.298 4.640 4.340 0.003 0.000 0.286 474 L C -0.471 176.444 176.870 0.076 0.000 1.024 474 L CA -0.311 54.602 54.840 0.122 0.000 0.826 474 L CB 0.592 42.774 42.059 0.205 0.000 1.211 474 L HN 0.297 nan 8.230 nan 0.000 0.422 475 Q N 4.445 124.229 119.800 -0.027 0.000 2.243 475 Q HA 0.277 4.619 4.340 0.003 0.000 0.252 475 Q C -1.308 174.451 176.000 -0.402 0.000 0.909 475 Q CA -0.130 55.541 55.803 -0.220 0.000 0.922 475 Q CB 1.464 29.984 28.738 -0.364 0.000 1.215 475 Q HN 0.546 nan 8.270 nan 0.000 0.427 476 Y N 1.233 121.219 120.300 -0.523 0.000 2.342 476 Y HA 0.391 4.943 4.550 0.005 0.000 0.334 476 Y C -0.660 174.814 175.900 -0.710 0.000 1.067 476 Y CA -0.493 57.342 58.100 -0.441 0.000 1.128 476 Y CB 1.271 39.591 38.460 -0.234 0.000 1.200 476 Y HN 0.462 nan 8.280 nan 0.000 0.464 477 Y N 2.267 122.374 120.300 -0.321 0.000 2.553 477 Y HA 0.649 5.204 4.550 0.007 0.000 0.347 477 Y C -0.907 174.708 175.900 -0.475 0.000 1.019 477 Y CA -1.198 56.576 58.100 -0.544 0.000 1.032 477 Y CB 1.639 39.389 38.460 -1.183 0.000 1.284 477 Y HN 0.310 nan 8.280 nan 0.000 0.466 478 L N 1.789 122.997 121.223 -0.026 0.000 2.354 478 L HA 0.466 4.807 4.340 0.003 0.000 0.269 478 L C -1.414 175.658 176.870 0.337 0.000 1.005 478 L CA -1.104 53.827 54.840 0.151 0.000 0.819 478 L CB 2.114 44.310 42.059 0.227 0.000 1.311 478 L HN 0.604 nan 8.230 nan 0.000 0.423 479 Y N 2.658 123.181 120.300 0.371 0.000 2.328 479 Y HA 0.235 4.786 4.550 0.002 0.000 0.337 479 Y C 0.704 176.808 175.900 0.340 0.000 1.008 479 Y CA -0.319 58.022 58.100 0.403 0.000 1.129 479 Y CB 0.910 39.624 38.460 0.424 0.000 1.185 479 Y HN 0.761 nan 8.280 nan 0.000 0.476 480 N N 4.347 123.021 118.700 -0.043 0.000 2.740 480 N HA -0.241 4.501 4.740 0.003 0.000 0.248 480 N C -1.898 173.806 175.510 0.324 0.000 1.062 480 N CA 1.181 54.271 53.050 0.068 0.000 0.704 480 N CB -1.025 37.560 38.487 0.163 0.000 0.968 480 N HN 0.752 nan 8.380 nan 0.000 0.547 481 W N -0.063 121.269 121.300 0.054 0.000 3.089 481 W HA 0.492 5.152 4.660 0.000 0.000 0.333 481 W C -0.685 175.855 176.519 0.035 0.000 1.053 481 W CA -0.080 57.304 57.345 0.066 0.000 1.257 481 W CB 0.298 29.822 29.460 0.107 0.000 1.281 481 W HN 0.218 nan 8.180 nan 0.000 0.427 482 K N 3.443 123.649 120.400 -0.324 0.000 2.201 482 K HA 0.762 5.084 4.320 0.003 0.000 0.278 482 K C -0.382 176.029 176.600 -0.314 0.000 1.027 482 K CA 0.338 56.480 56.287 -0.242 0.000 0.909 482 K CB 0.570 32.920 32.500 -0.250 0.000 1.062 482 K HN 0.760 nan 8.250 nan 0.000 0.465 483 C N -0.248 118.968 119.300 -0.140 0.000 3.311 483 C HA 0.819 5.281 4.460 0.003 0.000 0.325 483 C C -3.056 171.824 174.990 -0.184 0.000 1.352 483 C CA -2.079 56.807 59.018 -0.220 0.000 1.308 483 C CB 1.126 28.991 27.740 0.209 0.000 1.619 483 C HN 0.672 nan 8.230 nan 0.000 0.469 484 P HA 0.267 nan 4.420 nan 0.000 0.271 484 P C 0.180 177.509 177.300 0.048 0.000 1.218 484 P CA 0.416 63.411 63.100 -0.174 0.000 0.780 484 P CB 0.654 32.189 31.700 -0.275 0.000 0.901 485 S N 2.743 118.467 115.700 0.040 0.000 2.589 485 S HA 0.519 4.990 4.470 0.003 0.000 0.265 485 S C 0.151 174.828 174.600 0.129 0.000 1.342 485 S CA -0.471 57.774 58.200 0.074 0.000 1.005 485 S CB -0.024 63.189 63.200 0.021 0.000 0.909 485 S HN 0.520 nan 8.310 nan 0.000 0.555 486 M N 0.404 120.066 119.600 0.104 0.000 2.572 486 M HA 0.737 5.219 4.480 0.003 0.000 0.299 486 M C 0.016 176.341 176.300 0.041 0.000 1.205 486 M CA -0.953 54.419 55.300 0.119 0.000 0.876 486 M CB 1.534 34.223 32.600 0.147 0.000 1.728 486 M HN 0.732 nan 8.290 nan 0.000 0.458 487 G N 0.586 109.414 108.800 0.047 0.000 2.594 487 G HA2 0.431 4.392 3.960 0.003 0.000 0.243 487 G HA3 0.431 4.392 3.960 0.003 0.000 0.243 487 G C 0.782 175.659 174.900 -0.038 0.000 1.229 487 G CA -0.133 44.972 45.100 0.007 0.000 0.843 487 G HN 1.063 nan 8.290 nan 0.000 0.578 488 A N 0.605 123.390 122.820 -0.058 0.000 1.986 488 A HA -0.116 4.206 4.320 0.003 0.000 0.220 488 A C 2.175 179.675 177.584 -0.140 0.000 1.171 488 A CA 2.032 54.003 52.037 -0.110 0.000 0.640 488 A CB -0.281 18.673 19.000 -0.077 0.000 0.811 488 A HN 0.773 nan 8.150 nan 0.000 0.451 489 E N 0.693 120.840 120.200 -0.089 0.000 2.338 489 E HA -0.167 4.185 4.350 0.003 0.000 0.197 489 E C 1.126 177.718 176.600 -0.012 0.000 1.007 489 E CA 1.315 57.675 56.400 -0.067 0.000 0.849 489 E CB -0.296 29.386 29.700 -0.031 0.000 0.774 489 E HN 0.694 nan 8.360 nan 0.000 0.506 490 K N 0.757 121.136 120.400 -0.034 0.000 2.367 490 K HA 0.194 4.516 4.320 0.003 0.000 0.194 490 K C 0.202 176.746 176.600 -0.092 0.000 1.027 490 K CA -0.036 56.242 56.287 -0.015 0.000 1.075 490 K CB 1.162 33.661 32.500 -0.002 0.000 0.845 490 K HN -0.073 nan 8.250 nan 0.000 0.529 491 V N 1.669 121.444 119.914 -0.232 0.000 2.455 491 V HA 0.191 4.313 4.120 0.003 0.000 0.273 491 V C 0.886 176.690 176.094 -0.483 0.000 1.045 491 V CA -0.172 61.904 62.300 -0.373 0.000 0.976 491 V CB 1.079 32.563 31.823 -0.565 0.000 0.993 491 V HN 0.362 nan 8.190 nan 0.000 0.475 492 G N 4.930 113.505 108.800 -0.376 0.000 4.637 492 G HA2 0.478 4.440 3.960 0.003 0.000 0.294 492 G HA3 0.478 4.440 3.960 0.003 0.000 0.294 492 G C -0.794 174.070 174.900 -0.061 0.000 1.215 492 G CA -0.047 44.804 45.100 -0.415 0.000 0.943 492 G HN 0.512 nan 8.290 nan 0.000 0.572 493 L N 0.791 121.962 121.223 -0.088 0.000 2.409 493 L HA 0.763 5.105 4.340 0.003 0.000 0.272 493 L C -1.216 175.705 176.870 0.085 0.000 0.980 493 L CA -0.906 53.992 54.840 0.097 0.000 0.826 493 L CB 2.390 44.531 42.059 0.136 0.000 1.268 493 L HN -0.102 nan 8.230 nan 0.000 0.407 494 V N 6.067 125.988 119.914 0.011 0.000 2.444 494 V HA 0.526 4.647 4.120 0.003 0.000 0.294 494 V C 0.023 176.217 176.094 0.167 0.000 1.022 494 V CA -0.549 61.771 62.300 0.034 0.000 0.850 494 V CB 1.486 33.180 31.823 -0.215 0.000 0.992 494 V HN 0.665 nan 8.190 nan 0.000 0.426 495 L N 3.014 124.331 121.223 0.158 0.000 2.331 495 L HA 0.610 4.951 4.340 0.003 0.000 0.268 495 L C 0.034 176.915 176.870 0.019 0.000 1.015 495 L CA -0.902 53.964 54.840 0.044 0.000 0.807 495 L CB 1.671 43.715 42.059 -0.025 0.000 1.293 495 L HN 0.531 nan 8.230 nan 0.000 0.451 496 Q N 0.000 119.720 119.800 -0.133 0.000 2.315 496 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 496 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 496 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481