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 1h7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE EN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 H N 1.507 120.580 119.070 0.005 0.000 3.017 2 H HA 0.414 4.975 4.556 0.009 0.000 0.276 2 H C -0.480 174.853 175.328 0.009 0.000 1.062 2 H CA 1.357 57.407 56.048 0.003 0.000 1.486 2 H CB 0.618 30.378 29.762 -0.003 0.000 1.507 2 H HN 0.573 nan 8.280 nan 0.000 0.508 3 T N 3.370 117.643 114.554 -0.468 0.000 2.943 3 T HA 0.611 4.967 4.350 0.009 0.000 0.284 3 T C -0.330 174.100 174.700 -0.451 0.000 1.015 3 T CA -0.366 61.535 62.100 -0.332 0.000 1.042 3 T CB 0.367 69.160 68.868 -0.126 0.000 1.055 3 T HN 0.831 nan 8.240 nan 0.000 0.500 4 A N 3.180 125.885 122.820 -0.191 0.000 2.395 4 A HA 0.361 4.686 4.320 0.009 0.000 0.286 4 A C 0.320 177.842 177.584 -0.103 0.000 1.193 4 A CA -0.306 51.638 52.037 -0.155 0.000 0.852 4 A CB -0.353 18.657 19.000 0.015 0.000 1.118 4 A HN 0.868 nan 8.150 nan 0.000 0.524 5 E N 1.819 121.879 120.200 -0.235 0.000 2.349 5 E HA 0.549 4.904 4.350 0.009 0.000 0.265 5 E C -1.541 174.832 176.600 -0.378 0.000 1.064 5 E CA -0.268 56.059 56.400 -0.121 0.000 0.886 5 E CB 0.536 30.190 29.700 -0.077 0.000 1.036 5 E HN 0.487 nan 8.360 nan 0.000 0.413 6 F N 3.133 123.073 119.950 -0.018 0.000 2.579 6 F HA 0.301 4.833 4.527 0.009 0.000 0.325 6 F C -0.261 175.535 175.800 -0.007 0.000 1.162 6 F CA -0.742 57.251 58.000 -0.011 0.000 0.946 6 F CB 1.039 40.031 39.000 -0.014 0.000 1.211 6 F HN 0.275 nan 8.300 nan 0.000 0.447 7 L N 1.891 123.182 121.223 0.113 0.000 2.453 7 L HA 0.240 4.586 4.340 0.009 0.000 0.261 7 L C 0.522 177.442 176.870 0.083 0.000 1.179 7 L CA -0.432 54.453 54.840 0.075 0.000 0.813 7 L CB 0.736 42.816 42.059 0.036 0.000 1.110 7 L HN 0.615 nan 8.230 nan 0.000 0.466 8 E N 1.222 121.455 120.200 0.055 0.000 2.220 8 E HA 0.072 4.427 4.350 0.009 0.000 0.272 8 E C -0.358 176.263 176.600 0.035 0.000 1.099 8 E CA -0.032 56.392 56.400 0.041 0.000 0.907 8 E CB 0.560 30.277 29.700 0.029 0.000 1.022 8 E HN 0.573 nan 8.360 nan 0.000 0.428 9 T N 0.576 115.150 114.554 0.035 0.000 2.924 9 T HA 0.426 4.781 4.350 0.009 0.000 0.291 9 T C 0.142 174.854 174.700 0.021 0.000 1.045 9 T CA -1.061 61.056 62.100 0.029 0.000 1.015 9 T CB 1.586 70.475 68.868 0.035 0.000 1.103 9 T HN 0.264 nan 8.240 nan 0.000 0.496 10 E N 1.277 121.487 120.200 0.017 0.000 2.322 10 E HA 0.433 4.789 4.350 0.009 0.000 0.257 10 E C -1.979 174.628 176.600 0.012 0.000 1.155 10 E CA -1.905 54.503 56.400 0.013 0.000 0.936 10 E CB 0.132 29.840 29.700 0.012 0.000 1.130 10 E HN 0.583 nan 8.360 nan 0.000 0.465 11 P HA 0.005 nan 4.420 nan 0.000 0.269 11 P C -0.637 176.669 177.300 0.010 0.000 1.209 11 P CA -0.079 63.026 63.100 0.008 0.000 0.776 11 P CB 0.344 32.048 31.700 0.006 0.000 0.876 12 T N 2.844 117.404 114.554 0.010 0.000 2.867 12 T HA 0.047 4.403 4.350 0.009 0.000 0.297 12 T C 0.346 175.052 174.700 0.011 0.000 0.989 12 T CA 0.016 62.123 62.100 0.011 0.000 1.159 12 T CB -0.043 68.831 68.868 0.010 0.000 0.928 12 T HN 0.317 nan 8.240 nan 0.000 0.538 13 E N 3.497 123.704 120.200 0.013 0.000 2.316 13 E HA 0.124 4.479 4.350 0.009 0.000 0.275 13 E C 1.132 177.742 176.600 0.015 0.000 1.029 13 E CA -0.237 56.171 56.400 0.013 0.000 0.871 13 E CB 1.209 30.918 29.700 0.014 0.000 1.022 13 E HN 0.596 nan 8.360 nan 0.000 0.418 14 I N 1.884 122.463 120.570 0.015 0.000 2.194 14 I HA -0.330 3.845 4.170 0.009 0.000 0.246 14 I C 2.398 178.528 176.117 0.021 0.000 1.093 14 I CA 1.573 62.883 61.300 0.017 0.000 1.355 14 I CB -0.349 37.660 38.000 0.015 0.000 1.046 14 I HN 0.441 nan 8.210 nan 0.000 0.413 15 S N -0.559 115.153 115.700 0.021 0.000 2.584 15 S HA -0.064 4.412 4.470 0.009 0.000 0.240 15 S C 1.671 176.287 174.600 0.027 0.000 0.975 15 S CA 1.178 59.392 58.200 0.024 0.000 0.949 15 S CB -0.342 62.870 63.200 0.020 0.000 0.761 15 S HN 0.383 nan 8.310 nan 0.000 0.536 16 S N 0.379 116.095 115.700 0.027 0.000 2.497 16 S HA 0.242 4.717 4.470 0.009 0.000 0.218 16 S C 0.382 175.006 174.600 0.040 0.000 1.023 16 S CA -0.185 58.033 58.200 0.031 0.000 0.913 16 S CB 0.226 63.441 63.200 0.026 0.000 0.800 16 S HN 0.421 nan 8.310 nan 0.000 0.505 17 V N 3.638 123.574 119.914 0.037 0.000 2.370 17 V HA 0.240 4.366 4.120 0.009 0.000 0.257 17 V C 0.578 176.708 176.094 0.061 0.000 1.064 17 V CA 0.302 62.626 62.300 0.040 0.000 0.975 17 V CB 0.032 31.869 31.823 0.023 0.000 1.067 17 V HN 0.395 nan 8.190 nan 0.000 0.485 18 L N 3.401 124.683 121.223 0.100 0.000 2.672 18 L HA 0.242 4.587 4.340 0.009 0.000 0.236 18 L C 2.416 179.421 176.870 0.224 0.000 1.092 18 L CA 0.645 55.584 54.840 0.164 0.000 0.887 18 L CB -0.171 42.004 42.059 0.193 0.000 1.168 18 L HN 0.650 nan 8.230 nan 0.000 0.502 19 A N 0.910 123.782 122.820 0.086 0.000 2.084 19 A HA -0.142 4.184 4.320 0.009 0.000 0.221 19 A C 2.237 179.681 177.584 -0.235 0.000 1.161 19 A CA 1.692 53.569 52.037 -0.266 0.000 0.653 19 A CB -0.951 17.890 19.000 -0.265 0.000 0.802 19 A HN 0.433 nan 8.150 nan 0.000 0.457 20 G N -1.011 107.753 108.800 -0.059 0.000 2.509 20 G HA2 0.134 4.099 3.960 0.009 0.000 0.218 20 G HA3 0.134 4.099 3.960 0.009 0.000 0.218 20 G C 1.198 176.098 174.900 0.001 0.000 1.124 20 G CA 1.008 46.084 45.100 -0.041 0.000 0.776 20 G HN 0.693 nan 8.290 nan 0.000 0.547 21 G N -0.470 108.381 108.800 0.086 0.000 2.986 21 G HA2 0.246 4.211 3.960 0.009 0.000 0.213 21 G HA3 0.246 4.211 3.960 0.009 0.000 0.213 21 G C 0.681 175.722 174.900 0.235 0.000 1.156 21 G CA 0.511 45.712 45.100 0.169 0.000 0.763 21 G HN 0.664 nan 8.290 nan 0.000 0.547 22 Y N -0.638 119.672 120.300 0.016 0.000 2.685 22 Y HA 0.337 4.893 4.550 0.010 0.000 0.257 22 Y C 0.747 176.642 175.900 -0.007 0.000 1.053 22 Y CA -1.003 57.101 58.100 0.007 0.000 1.106 22 Y CB -0.676 37.792 38.460 0.013 0.000 1.193 22 Y HN 0.090 nan 8.280 nan 0.000 0.602 23 N N -1.411 117.196 118.700 -0.155 0.000 2.280 23 N HA 0.036 4.781 4.740 0.009 0.000 0.192 23 N C 0.002 175.488 175.510 -0.039 0.000 1.109 23 N CA 0.084 53.034 53.050 -0.166 0.000 0.855 23 N CB 0.117 38.499 38.487 -0.176 0.000 0.974 23 N HN 0.558 nan 8.380 nan 0.000 0.482 24 H N -0.337 118.654 119.070 -0.132 0.000 2.679 24 H HA 0.255 4.816 4.556 0.009 0.000 0.367 24 H C -2.002 173.253 175.328 -0.122 0.000 1.162 24 H CA -2.055 53.908 56.048 -0.142 0.000 1.181 24 H CB 2.622 32.261 29.762 -0.205 0.000 1.693 24 H HN -0.217 nan 8.280 nan 0.000 0.538 25 P HA -0.163 nan 4.420 nan 0.000 0.215 25 P C 1.650 178.815 177.300 -0.224 0.000 1.153 25 P CA 0.770 63.645 63.100 -0.375 0.000 0.853 25 P CB 0.204 31.641 31.700 -0.437 0.000 0.788 26 L N -1.255 119.849 121.223 -0.199 0.000 2.201 26 L HA -0.078 4.268 4.340 0.009 0.000 0.212 26 L C 2.058 178.807 176.870 -0.201 0.000 1.105 26 L CA 1.588 56.388 54.840 -0.068 0.000 0.775 26 L CB -1.220 40.840 42.059 0.002 0.000 0.913 26 L HN -0.137 nan 8.230 nan 0.000 0.440 27 L N -0.703 120.402 121.223 -0.197 0.000 2.141 27 L HA -0.099 4.246 4.340 0.009 0.000 0.209 27 L C 2.613 179.530 176.870 0.079 0.000 1.094 27 L CA 0.736 55.473 54.840 -0.173 0.000 0.763 27 L CB -0.490 41.512 42.059 -0.095 0.000 0.908 27 L HN 0.277 nan 8.230 nan 0.000 0.437 28 R N -0.195 120.335 120.500 0.050 0.000 2.193 28 R HA -0.159 4.186 4.340 0.009 0.000 0.229 28 R C 1.928 178.289 176.300 0.102 0.000 1.110 28 R CA 0.942 57.089 56.100 0.077 0.000 0.988 28 R CB -0.232 30.087 30.300 0.031 0.000 0.871 28 R HN 0.548 nan 8.270 nan 0.000 0.458 29 Q N -0.952 118.929 119.800 0.136 0.000 2.204 29 Q HA -0.066 4.279 4.340 0.009 0.000 0.198 29 Q C 1.463 177.637 176.000 0.290 0.000 0.946 29 Q CA 0.620 56.534 55.803 0.185 0.000 0.859 29 Q CB 0.091 28.944 28.738 0.192 0.000 0.946 29 Q HN 0.288 nan 8.270 nan 0.000 0.474 30 W N 1.294 122.623 121.300 0.048 0.000 2.374 30 W HA -0.113 4.553 4.660 0.009 0.000 0.288 30 W C 1.884 178.425 176.519 0.037 0.000 1.218 30 W CA 0.733 58.104 57.345 0.044 0.000 1.245 30 W CB -0.103 29.389 29.460 0.053 0.000 1.126 30 W HN 0.178 nan 8.180 nan 0.000 0.545 31 Q N -0.025 119.936 119.800 0.269 0.000 2.435 31 Q HA 0.004 4.350 4.340 0.009 0.000 0.207 31 Q C 0.940 176.996 176.000 0.092 0.000 0.956 31 Q CA 0.725 56.621 55.803 0.155 0.000 0.917 31 Q CB -0.561 28.250 28.738 0.122 0.000 0.997 31 Q HN 0.247 nan 8.270 nan 0.000 0.497 32 S N 0.119 115.875 115.700 0.095 0.000 2.545 32 S HA 0.176 4.651 4.470 0.009 0.000 0.275 32 S C 0.967 175.593 174.600 0.044 0.000 1.299 32 S CA -0.625 57.611 58.200 0.061 0.000 1.048 32 S CB 1.533 64.772 63.200 0.066 0.000 0.938 32 S HN 0.076 nan 8.310 nan 0.000 0.496 33 E N 1.862 122.081 120.200 0.030 0.000 2.110 33 E HA -0.142 4.214 4.350 0.009 0.000 0.193 33 E C 0.784 177.394 176.600 0.016 0.000 0.988 33 E CA 1.017 57.428 56.400 0.020 0.000 0.804 33 E CB -0.094 29.617 29.700 0.018 0.000 0.745 33 E HN 0.844 nan 8.360 nan 0.000 0.458 34 R N 0.203 120.717 120.500 0.024 0.000 2.566 34 R HA 0.335 4.680 4.340 0.009 0.000 0.271 34 R C -1.134 175.186 176.300 0.033 0.000 1.071 34 R CA -0.614 55.499 56.100 0.021 0.000 0.915 34 R CB 1.223 31.530 30.300 0.011 0.000 1.228 34 R HN -0.205 nan 8.270 nan 0.000 0.449 35 Q N 1.758 121.579 119.800 0.035 0.000 2.227 35 Q HA 0.285 4.630 4.340 0.009 0.000 0.245 35 Q C -0.681 175.345 176.000 0.044 0.000 0.926 35 Q CA -1.074 54.761 55.803 0.054 0.000 0.895 35 Q CB 1.740 30.517 28.738 0.064 0.000 1.230 35 Q HN 0.494 nan 8.270 nan 0.000 0.450 36 L N 2.323 123.584 121.223 0.063 0.000 2.315 36 L HA 0.216 4.562 4.340 0.009 0.000 0.283 36 L C -0.416 176.484 176.870 0.050 0.000 1.089 36 L CA 0.532 55.396 54.840 0.040 0.000 0.833 36 L CB 0.493 42.583 42.059 0.051 0.000 1.170 36 L HN 0.702 nan 8.230 nan 0.000 0.442 37 T N 0.519 115.081 114.554 0.012 0.000 2.932 37 T HA 0.423 4.779 4.350 0.009 0.000 0.289 37 T C 0.912 175.608 174.700 -0.006 0.000 1.039 37 T CA -0.842 61.268 62.100 0.016 0.000 1.024 37 T CB 1.507 70.376 68.868 0.002 0.000 1.090 37 T HN 0.591 nan 8.240 nan 0.000 0.496 38 K N 0.787 121.193 120.400 0.010 0.000 2.147 38 K HA -0.087 4.239 4.320 0.009 0.000 0.205 38 K C 1.558 178.135 176.600 -0.037 0.000 1.049 38 K CA 1.425 57.710 56.287 -0.004 0.000 0.936 38 K CB -0.208 32.299 32.500 0.011 0.000 0.722 38 K HN 0.754 nan 8.250 nan 0.000 0.446 39 N N 0.312 118.986 118.700 -0.043 0.000 2.471 39 N HA -0.066 4.679 4.740 0.009 0.000 0.205 39 N C 0.723 176.176 175.510 -0.096 0.000 1.251 39 N CA 0.581 53.590 53.050 -0.070 0.000 0.843 39 N CB 0.026 38.471 38.487 -0.070 0.000 1.044 39 N HN 0.197 nan 8.380 nan 0.000 0.461 40 M N -0.582 118.964 119.600 -0.090 0.000 2.308 40 M HA 0.276 4.762 4.480 0.009 0.000 0.269 40 M C -0.426 175.800 176.300 -0.123 0.000 1.040 40 M CA -0.100 55.134 55.300 -0.110 0.000 1.024 40 M CB 0.682 33.228 32.600 -0.091 0.000 1.465 40 M HN 0.034 nan 8.290 nan 0.000 0.517 41 L N 1.046 122.206 121.223 -0.106 0.000 2.289 41 L HA 0.477 4.822 4.340 0.009 0.000 0.285 41 L C -0.644 176.177 176.870 -0.081 0.000 1.049 41 L CA -0.414 54.367 54.840 -0.098 0.000 0.804 41 L CB 1.281 43.296 42.059 -0.073 0.000 1.195 41 L HN 0.049 nan 8.230 nan 0.000 0.428 42 I N 3.407 123.919 120.570 -0.097 0.000 2.390 42 I HA 0.233 4.409 4.170 0.009 0.000 0.283 42 I C -0.573 175.535 176.117 -0.016 0.000 1.016 42 I CA -0.294 60.956 61.300 -0.082 0.000 1.151 42 I CB 1.242 39.143 38.000 -0.165 0.000 1.293 42 I HN 0.353 nan 8.210 nan 0.000 0.458 43 F N 9.630 129.504 119.950 -0.126 0.000 2.420 43 F HA 0.524 5.056 4.527 0.008 0.000 0.352 43 F C -2.422 173.330 175.800 -0.081 0.000 1.108 43 F CA -3.150 54.793 58.000 -0.095 0.000 1.162 43 F CB 0.625 39.609 39.000 -0.027 0.000 1.118 43 F HN 0.229 nan 8.300 nan 0.000 0.510 44 P HA 0.397 nan 4.420 nan 0.000 0.282 44 P C -1.116 175.825 177.300 -0.597 0.000 1.249 44 P CA -0.163 62.719 63.100 -0.363 0.000 0.806 44 P CB 1.059 32.694 31.700 -0.107 0.000 0.984 45 L N 2.581 123.561 121.223 -0.405 0.000 2.401 45 L HA 0.511 4.857 4.340 0.009 0.000 0.266 45 L C -0.776 175.904 176.870 -0.315 0.000 0.991 45 L CA -0.585 54.060 54.840 -0.325 0.000 0.818 45 L CB 1.695 43.616 42.059 -0.230 0.000 1.321 45 L HN 0.263 nan 8.230 nan 0.000 0.413 46 F N 3.583 123.492 119.950 -0.068 0.000 2.359 46 F HA 0.399 4.931 4.527 0.009 0.000 0.370 46 F C 0.205 175.934 175.800 -0.119 0.000 1.077 46 F CA -0.682 57.286 58.000 -0.053 0.000 1.136 46 F CB 0.766 39.680 39.000 -0.144 0.000 1.387 46 F HN 0.117 nan 8.300 nan 0.000 0.468 47 I N 1.506 122.094 120.570 0.029 0.000 2.496 47 I HA 0.116 4.291 4.170 0.009 0.000 0.285 47 I C 0.647 176.758 176.117 -0.010 0.000 1.080 47 I CA 0.128 61.417 61.300 -0.020 0.000 1.404 47 I CB 0.974 38.961 38.000 -0.023 0.000 1.403 47 I HN 0.401 nan 8.210 nan 0.000 0.539 48 S N 3.384 119.056 115.700 -0.046 0.000 2.608 48 S HA 0.269 4.744 4.470 0.009 0.000 0.291 48 S C 0.905 175.487 174.600 -0.030 0.000 1.146 48 S CA -0.680 57.494 58.200 -0.043 0.000 1.043 48 S CB 1.201 64.359 63.200 -0.069 0.000 1.037 48 S HN 0.648 nan 8.310 nan 0.000 0.520 49 D N 2.085 122.476 120.400 -0.016 0.000 2.269 49 D HA -0.094 4.551 4.640 0.009 0.000 0.208 49 D C 0.489 176.778 176.300 -0.019 0.000 0.963 49 D CA 0.519 54.516 54.000 -0.006 0.000 0.864 49 D CB -0.539 40.268 40.800 0.011 0.000 0.936 49 D HN 0.407 nan 8.370 nan 0.000 0.505 50 N N 1.865 120.549 118.700 -0.027 0.000 2.421 50 N HA 0.030 4.776 4.740 0.009 0.000 0.260 50 N C -1.569 173.918 175.510 -0.038 0.000 1.173 50 N CA -1.829 51.205 53.050 -0.028 0.000 0.960 50 N CB 0.861 39.333 38.487 -0.025 0.000 1.273 50 N HN -0.055 nan 8.380 nan 0.000 0.497 51 P HA -0.103 nan 4.420 nan 0.000 0.227 51 P C -0.423 176.843 177.300 -0.057 0.000 1.145 51 P CA 1.104 64.166 63.100 -0.063 0.000 0.769 51 P CB 0.435 32.101 31.700 -0.056 0.000 0.769 52 D N -1.191 119.191 120.400 -0.031 0.000 2.479 52 D HA 0.096 4.741 4.640 0.009 0.000 0.218 52 D C 0.349 176.660 176.300 0.018 0.000 1.177 52 D CA -0.183 53.812 54.000 -0.008 0.000 0.830 52 D CB -0.080 40.718 40.800 -0.003 0.000 1.014 52 D HN 0.083 nan 8.370 nan 0.000 0.503 53 D N -0.103 120.296 120.400 -0.002 0.000 2.363 53 D HA 0.221 4.866 4.640 0.009 0.000 0.240 53 D C -0.525 175.819 176.300 0.073 0.000 1.236 53 D CA 0.244 54.249 54.000 0.008 0.000 0.927 53 D CB 0.564 41.334 40.800 -0.049 0.000 1.150 53 D HN -0.034 nan 8.370 nan 0.000 0.458 54 F N 0.113 120.025 119.950 -0.063 0.000 3.693 54 F HA 0.023 4.555 4.527 0.009 0.000 0.473 54 F C -1.235 174.532 175.800 -0.055 0.000 0.780 54 F CA -0.274 57.686 58.000 -0.067 0.000 1.583 54 F CB -0.130 38.843 39.000 -0.045 0.000 2.799 54 F HN 0.084 nan 8.300 nan 0.000 0.747 55 T N 2.042 116.620 114.554 0.039 0.000 2.771 55 T HA 0.469 4.824 4.350 0.009 0.000 0.281 55 T C -0.429 174.271 174.700 0.000 0.000 0.982 55 T CA -0.609 61.520 62.100 0.048 0.000 0.978 55 T CB 1.511 70.354 68.868 -0.041 0.000 0.930 55 T HN 0.233 nan 8.240 nan 0.000 0.447 56 E N 2.403 122.652 120.200 0.082 0.000 2.259 56 E HA 0.466 4.822 4.350 0.009 0.000 0.281 56 E C -0.548 176.027 176.600 -0.041 0.000 1.027 56 E CA -0.454 55.976 56.400 0.050 0.000 0.838 56 E CB 0.454 30.221 29.700 0.113 0.000 1.066 56 E HN 0.457 nan 8.360 nan 0.000 0.401 57 I N 2.791 123.300 120.570 -0.101 0.000 2.385 57 I HA 0.128 4.304 4.170 0.009 0.000 0.294 57 I C 0.093 176.146 176.117 -0.108 0.000 0.988 57 I CA -0.358 60.853 61.300 -0.148 0.000 1.265 57 I CB 1.015 38.851 38.000 -0.274 0.000 1.388 57 I HN 0.426 nan 8.210 nan 0.000 0.480 58 D N 3.785 124.128 120.400 -0.095 0.000 2.913 58 D HA -0.270 4.375 4.640 0.009 0.000 0.228 58 D C 0.748 177.012 176.300 -0.061 0.000 1.180 58 D CA 1.408 55.363 54.000 -0.075 0.000 0.761 58 D CB -0.979 39.771 40.800 -0.083 0.000 1.085 58 D HN 0.753 nan 8.370 nan 0.000 0.420 59 S N -2.841 112.833 115.700 -0.044 0.000 2.765 59 S HA -0.237 4.238 4.470 0.009 0.000 0.266 59 S C 0.468 175.038 174.600 -0.050 0.000 1.302 59 S CA 0.562 58.744 58.200 -0.030 0.000 1.274 59 S CB -1.222 61.960 63.200 -0.030 0.000 1.559 59 S HN 0.485 nan 8.310 nan 0.000 0.658 60 L N 2.407 123.594 121.223 -0.060 0.000 2.283 60 L HA 0.223 4.568 4.340 0.009 0.000 0.287 60 L C -0.981 175.934 176.870 0.076 0.000 1.073 60 L CA -1.983 52.819 54.840 -0.063 0.000 0.822 60 L CB 0.454 42.510 42.059 -0.004 0.000 1.186 60 L HN -0.028 nan 8.230 nan 0.000 0.436 61 P HA -0.161 nan 4.420 nan 0.000 0.217 61 P C 0.231 177.718 177.300 0.311 0.000 1.148 61 P CA 1.355 64.580 63.100 0.210 0.000 0.828 61 P CB 0.159 31.985 31.700 0.210 0.000 0.783 62 N N -0.111 118.819 118.700 0.383 0.000 2.538 62 N HA 0.246 4.991 4.740 0.009 0.000 0.291 62 N C -0.119 175.651 175.510 0.433 0.000 1.323 62 N CA -0.002 53.330 53.050 0.470 0.000 0.934 62 N CB 0.630 39.387 38.487 0.450 0.000 1.255 62 N HN 0.264 nan 8.380 nan 0.000 0.509 63 I N 0.820 121.532 120.570 0.237 0.000 2.649 63 I HA 0.222 4.397 4.170 0.009 0.000 0.275 63 I C -1.011 175.049 176.117 -0.096 0.000 1.180 63 I CA -0.412 60.908 61.300 0.033 0.000 1.049 63 I CB 0.687 38.582 38.000 -0.175 0.000 1.234 63 I HN -0.105 nan 8.210 nan 0.000 0.506 64 N N 4.317 122.957 118.700 -0.101 0.000 2.229 64 N HA 0.464 5.210 4.740 0.009 0.000 0.298 64 N C -0.696 174.613 175.510 -0.335 0.000 1.114 64 N CA -0.863 52.018 53.050 -0.283 0.000 0.776 64 N CB 2.823 41.019 38.487 -0.485 0.000 1.501 64 N HN 0.350 nan 8.380 nan 0.000 0.474 65 R N 1.569 121.854 120.500 -0.357 0.000 2.205 65 R HA 0.461 4.806 4.340 0.009 0.000 0.342 65 R C -0.377 175.701 176.300 -0.369 0.000 1.058 65 R CA -0.120 55.820 56.100 -0.267 0.000 0.904 65 R CB 0.232 30.408 30.300 -0.207 0.000 1.089 65 R HN 0.485 nan 8.270 nan 0.000 0.471 66 I N 1.480 121.832 120.570 -0.363 0.000 2.530 66 I HA 0.370 4.545 4.170 0.009 0.000 0.297 66 I C 0.901 176.897 176.117 -0.202 0.000 1.011 66 I CA -0.866 60.202 61.300 -0.386 0.000 1.107 66 I CB 2.120 39.796 38.000 -0.540 0.000 1.285 66 I HN 0.521 nan 8.210 nan 0.000 0.436 67 G N 3.087 111.800 108.800 -0.145 0.000 2.477 67 G HA2 0.410 4.375 3.960 0.009 0.000 0.304 67 G HA3 0.410 4.375 3.960 0.009 0.000 0.304 67 G C 0.891 175.683 174.900 -0.180 0.000 1.175 67 G CA -0.522 44.505 45.100 -0.122 0.000 0.907 67 G HN 0.443 nan 8.290 nan 0.000 0.509 68 V N 1.120 120.899 119.914 -0.225 0.000 2.380 68 V HA -0.225 3.900 4.120 0.009 0.000 0.251 68 V C 2.403 178.194 176.094 -0.506 0.000 1.063 68 V CA 1.849 63.888 62.300 -0.435 0.000 1.055 68 V CB -0.396 31.217 31.823 -0.350 0.000 0.657 68 V HN 0.667 nan 8.190 nan 0.000 0.455 69 N N -0.006 118.535 118.700 -0.266 0.000 2.550 69 N HA -0.065 4.680 4.740 0.009 0.000 0.186 69 N C 1.667 177.110 175.510 -0.111 0.000 1.110 69 N CA 0.707 53.645 53.050 -0.186 0.000 0.912 69 N CB -0.082 38.348 38.487 -0.097 0.000 0.968 69 N HN 0.458 nan 8.380 nan 0.000 0.448 70 R N -0.023 120.429 120.500 -0.079 0.000 2.373 70 R HA 0.270 4.615 4.340 0.009 0.000 0.221 70 R C 2.013 178.384 176.300 0.118 0.000 0.893 70 R CA -0.232 55.908 56.100 0.067 0.000 1.049 70 R CB -0.155 30.256 30.300 0.185 0.000 1.119 70 R HN 0.182 nan 8.270 nan 0.000 0.535 71 L N 1.210 122.423 121.223 -0.017 0.000 2.081 71 L HA -0.248 4.097 4.340 0.009 0.000 0.212 71 L C 2.540 179.696 176.870 0.476 0.000 1.080 71 L CA 1.684 56.610 54.840 0.143 0.000 0.754 71 L CB -0.245 41.768 42.059 -0.076 0.000 0.893 71 L HN 0.130 nan 8.230 nan 0.000 0.433 72 K N 0.084 120.771 120.400 0.479 0.000 1.965 72 K HA -0.205 4.120 4.320 0.009 0.000 0.214 72 K C 1.650 178.521 176.600 0.452 0.000 1.046 72 K CA 1.957 58.608 56.287 0.607 0.000 0.944 72 K CB -0.072 32.620 32.500 0.320 0.000 0.726 72 K HN 0.167 nan 8.250 nan 0.000 0.441 73 D N -0.575 120.006 120.400 0.301 0.000 2.315 73 D HA -0.190 4.456 4.640 0.009 0.000 0.211 73 D C 1.499 177.970 176.300 0.285 0.000 0.977 73 D CA 0.992 55.139 54.000 0.246 0.000 0.894 73 D CB -0.091 40.816 40.800 0.178 0.000 0.910 73 D HN 0.366 nan 8.370 nan 0.000 0.490 74 Y N 0.412 120.844 120.300 0.220 0.000 2.347 74 Y HA 0.097 4.652 4.550 0.009 0.000 0.294 74 Y C 2.058 178.051 175.900 0.155 0.000 1.117 74 Y CA 0.705 58.938 58.100 0.221 0.000 1.184 74 Y CB 0.051 38.677 38.460 0.276 0.000 1.047 74 Y HN -0.140 nan 8.280 nan 0.000 0.546 75 L N -0.028 121.334 121.223 0.231 0.000 2.270 75 L HA -0.076 4.270 4.340 0.009 0.000 0.210 75 L C 2.234 179.012 176.870 -0.153 0.000 1.104 75 L CA 0.820 55.611 54.840 -0.082 0.000 0.804 75 L CB -0.392 41.418 42.059 -0.414 0.000 0.937 75 L HN 0.135 nan 8.230 nan 0.000 0.450 76 K N 1.001 121.479 120.400 0.130 0.000 1.988 76 K HA -0.200 4.125 4.320 0.009 0.000 0.221 76 K C -0.499 176.154 176.600 0.088 0.000 1.053 76 K CA 2.193 58.622 56.287 0.237 0.000 0.959 76 K CB -0.960 31.695 32.500 0.258 0.000 0.728 76 K HN 0.103 nan 8.250 nan 0.000 0.447 77 P HA -0.191 nan 4.420 nan 0.000 0.214 77 P C 1.255 178.517 177.300 -0.064 0.000 1.163 77 P CA 1.445 64.532 63.100 -0.021 0.000 0.889 77 P CB -0.090 31.577 31.700 -0.054 0.000 0.790 78 L N -0.937 120.212 121.223 -0.124 0.000 1.997 78 L HA -0.194 4.152 4.340 0.009 0.000 0.216 78 L C 2.440 179.251 176.870 -0.098 0.000 1.074 78 L CA 1.726 56.476 54.840 -0.150 0.000 0.763 78 L CB -1.407 40.543 42.059 -0.180 0.000 0.890 78 L HN -0.118 nan 8.230 nan 0.000 0.434 79 V N -0.067 119.793 119.914 -0.090 0.000 2.626 79 V HA -0.233 3.892 4.120 0.009 0.000 0.252 79 V C 2.665 178.761 176.094 0.003 0.000 1.067 79 V CA 1.544 63.816 62.300 -0.047 0.000 1.081 79 V CB -0.613 31.186 31.823 -0.040 0.000 0.686 79 V HN 0.480 nan 8.190 nan 0.000 0.468 80 A N -0.199 122.628 122.820 0.011 0.000 1.930 80 A HA -0.174 4.151 4.320 0.009 0.000 0.217 80 A C 2.169 179.753 177.584 0.000 0.000 1.175 80 A CA 1.425 53.475 52.037 0.021 0.000 0.627 80 A CB -0.313 18.703 19.000 0.027 0.000 0.815 80 A HN 0.540 nan 8.150 nan 0.000 0.443 81 K N -1.382 119.004 120.400 -0.024 0.000 2.525 81 K HA 0.198 4.523 4.320 0.009 0.000 0.192 81 K C 0.935 177.520 176.600 -0.025 0.000 1.029 81 K CA 0.501 56.769 56.287 -0.031 0.000 1.029 81 K CB 0.013 32.476 32.500 -0.062 0.000 0.814 81 K HN 0.650 nan 8.250 nan 0.000 0.503 82 G N 1.322 110.109 108.800 -0.021 0.000 2.175 82 G HA2 -0.192 3.773 3.960 0.009 0.000 0.182 82 G HA3 -0.192 3.773 3.960 0.009 0.000 0.182 82 G C -0.269 174.614 174.900 -0.028 0.000 1.003 82 G CA -0.577 44.513 45.100 -0.017 0.000 0.666 82 G HN 0.164 nan 8.290 nan 0.000 0.506 83 L N 1.451 122.649 121.223 -0.041 0.000 2.513 83 L HA 0.536 4.881 4.340 0.009 0.000 0.272 83 L C 1.325 178.180 176.870 -0.025 0.000 1.187 83 L CA 0.322 55.138 54.840 -0.040 0.000 0.895 83 L CB 0.365 42.395 42.059 -0.048 0.000 1.147 83 L HN 0.146 nan 8.230 nan 0.000 0.483 84 R N 2.585 123.069 120.500 -0.026 0.000 2.437 84 R HA 0.312 4.658 4.340 0.009 0.000 0.257 84 R C -0.107 176.194 176.300 0.001 0.000 0.927 84 R CA 0.339 56.425 56.100 -0.022 0.000 1.078 84 R CB 0.020 30.287 30.300 -0.055 0.000 1.161 84 R HN 0.711 nan 8.270 nan 0.000 0.529 85 S N -0.352 115.355 115.700 0.012 0.000 2.578 85 S HA 0.520 4.995 4.470 0.009 0.000 0.272 85 S C -1.479 173.142 174.600 0.035 0.000 1.145 85 S CA -0.527 57.702 58.200 0.048 0.000 0.835 85 S CB 1.438 64.661 63.200 0.039 0.000 1.104 85 S HN -0.041 nan 8.310 nan 0.000 0.458 86 V N 0.941 120.866 119.914 0.018 0.000 3.087 86 V HA 0.737 4.863 4.120 0.009 0.000 0.306 86 V C -0.935 175.094 176.094 -0.109 0.000 1.187 86 V CA -0.871 61.407 62.300 -0.037 0.000 0.999 86 V CB 1.629 33.431 31.823 -0.035 0.000 1.049 86 V HN 1.045 nan 8.190 nan 0.000 0.431 87 I N 3.487 123.941 120.570 -0.193 0.000 2.382 87 I HA 0.483 4.659 4.170 0.009 0.000 0.285 87 I C -0.657 175.199 176.117 -0.435 0.000 1.007 87 I CA -0.800 60.323 61.300 -0.295 0.000 1.142 87 I CB 0.992 38.804 38.000 -0.314 0.000 1.289 87 I HN 0.659 nan 8.210 nan 0.000 0.453 88 L N 7.788 128.761 121.223 -0.418 0.000 2.367 88 L HA 0.280 4.625 4.340 0.009 0.000 0.275 88 L C -1.022 175.526 176.870 -0.537 0.000 1.129 88 L CA 0.176 54.784 54.840 -0.386 0.000 0.839 88 L CB 0.414 42.305 42.059 -0.279 0.000 1.133 88 L HN 0.541 nan 8.230 nan 0.000 0.453 89 F N 0.978 120.790 119.950 -0.231 0.000 2.496 89 F HA 0.407 4.939 4.527 0.008 0.000 0.341 89 F C 0.818 176.562 175.800 -0.093 0.000 1.134 89 F CA -0.685 57.212 58.000 -0.172 0.000 0.968 89 F CB 1.862 40.642 39.000 -0.367 0.000 1.205 89 F HN 0.443 nan 8.300 nan 0.000 0.436 90 G N 2.149 111.047 108.800 0.162 0.000 2.353 90 G HA2 0.494 4.459 3.960 0.009 0.000 0.284 90 G HA3 0.494 4.459 3.960 0.009 0.000 0.284 90 G C -0.925 173.975 174.900 0.001 0.000 1.172 90 G CA -0.383 44.794 45.100 0.129 0.000 0.854 90 G HN 0.446 nan 8.290 nan 0.000 0.485 91 V N 5.222 125.137 119.914 0.002 0.000 2.315 91 V HA 0.243 4.368 4.120 0.009 0.000 0.265 91 V C -2.100 173.965 176.094 -0.047 0.000 1.019 91 V CA -1.482 60.777 62.300 -0.069 0.000 0.824 91 V CB 1.379 33.168 31.823 -0.055 0.000 1.072 91 V HN 0.659 nan 8.190 nan 0.000 0.448 92 P HA 0.233 nan 4.420 nan 0.000 0.275 92 P C 0.571 177.861 177.300 -0.018 0.000 1.276 92 P CA 0.161 63.273 63.100 0.019 0.000 0.782 92 P CB 1.415 33.178 31.700 0.104 0.000 0.851 93 L N 2.964 124.176 121.223 -0.020 0.000 2.416 93 L HA 0.152 4.498 4.340 0.009 0.000 0.216 93 L C 1.328 178.187 176.870 -0.018 0.000 1.098 93 L CA -0.155 54.667 54.840 -0.031 0.000 0.840 93 L CB -0.078 41.957 42.059 -0.039 0.000 0.981 93 L HN 0.266 nan 8.230 nan 0.000 0.462 94 I N 1.709 122.276 120.570 -0.006 0.000 2.752 94 I HA -0.036 4.139 4.170 0.009 0.000 0.289 94 I C -1.800 174.316 176.117 -0.003 0.000 1.197 94 I CA -1.275 60.023 61.300 -0.003 0.000 1.432 94 I CB 0.106 38.108 38.000 0.004 0.000 1.359 94 I HN -0.164 nan 8.210 nan 0.000 0.571 95 P HA 0.031 nan 4.420 nan 0.000 0.267 95 P C 0.668 177.965 177.300 -0.004 0.000 1.200 95 P CA 0.340 63.436 63.100 -0.008 0.000 0.772 95 P CB 0.496 32.191 31.700 -0.009 0.000 0.855 96 G N 1.365 110.161 108.800 -0.006 0.000 2.203 96 G HA2 -0.312 3.653 3.960 0.009 0.000 0.263 96 G HA3 -0.312 3.653 3.960 0.009 0.000 0.263 96 G C 1.056 175.956 174.900 -0.000 0.000 1.012 96 G CA 0.841 45.938 45.100 -0.005 0.000 0.749 96 G HN 0.532 nan 8.290 nan 0.000 0.512 97 T N -0.322 114.235 114.554 0.006 0.000 2.866 97 T HA 0.132 4.487 4.350 0.009 0.000 0.250 97 T C 1.493 176.211 174.700 0.030 0.000 1.033 97 T CA 1.354 63.468 62.100 0.022 0.000 1.145 97 T CB 0.020 68.911 68.868 0.038 0.000 0.866 97 T HN 0.539 nan 8.240 nan 0.000 0.434 98 K N 2.386 122.800 120.400 0.022 0.000 2.258 98 K HA 0.356 4.681 4.320 0.009 0.000 0.264 98 K C -0.406 176.183 176.600 -0.019 0.000 1.007 98 K CA -0.178 56.119 56.287 0.016 0.000 0.941 98 K CB 0.532 33.025 32.500 -0.012 0.000 0.966 98 K HN 0.394 nan 8.250 nan 0.000 0.480 99 D N 0.187 120.563 120.400 -0.040 0.000 2.692 99 D HA 0.172 4.817 4.640 0.009 0.000 0.303 99 D C -2.397 173.833 176.300 -0.117 0.000 1.278 99 D CA -1.468 52.494 54.000 -0.064 0.000 0.852 99 D CB 0.642 41.420 40.800 -0.036 0.000 1.375 99 D HN 0.211 nan 8.370 nan 0.000 0.453 100 P HA -0.113 nan 4.420 nan 0.000 0.218 100 P C 1.194 178.459 177.300 -0.057 0.000 1.148 100 P CA 1.728 64.778 63.100 -0.084 0.000 0.822 100 P CB 0.082 31.771 31.700 -0.019 0.000 0.784 101 V N -5.353 114.535 119.914 -0.045 0.000 3.214 101 V HA 0.596 4.721 4.120 0.009 0.000 0.330 101 V C 1.158 177.231 176.094 -0.035 0.000 1.403 101 V CA -0.039 62.243 62.300 -0.031 0.000 1.143 101 V CB -0.813 30.992 31.823 -0.031 0.000 1.098 101 V HN 0.211 nan 8.190 nan 0.000 0.463 102 G N 1.289 110.071 108.800 -0.031 0.000 2.390 102 G HA2 -0.318 3.647 3.960 0.009 0.000 0.299 102 G HA3 -0.318 3.647 3.960 0.009 0.000 0.299 102 G C 0.587 175.450 174.900 -0.062 0.000 1.002 102 G CA 1.005 46.110 45.100 0.007 0.000 0.979 102 G HN 0.548 nan 8.290 nan 0.000 0.513 103 T N 0.285 114.804 114.554 -0.058 0.000 2.737 103 T HA -0.057 4.299 4.350 0.009 0.000 0.269 103 T C 2.733 177.361 174.700 -0.121 0.000 1.040 103 T CA 2.187 64.238 62.100 -0.081 0.000 1.142 103 T CB -0.195 68.642 68.868 -0.051 0.000 0.861 103 T HN 1.206 nan 8.240 nan 0.000 0.456 104 A N 0.969 123.730 122.820 -0.099 0.000 2.172 104 A HA 0.337 4.663 4.320 0.009 0.000 0.216 104 A C 2.537 179.867 177.584 -0.423 0.000 1.154 104 A CA 1.367 53.331 52.037 -0.123 0.000 0.701 104 A CB -0.824 18.205 19.000 0.049 0.000 0.789 104 A HN 0.494 nan 8.150 nan 0.000 0.465 105 A N 1.410 123.820 122.820 -0.683 0.000 1.884 105 A HA -0.223 4.102 4.320 0.009 0.000 0.219 105 A C 1.405 178.653 177.584 -0.560 0.000 1.197 105 A CA 1.977 53.364 52.037 -1.082 0.000 0.637 105 A CB -0.548 18.103 19.000 -0.582 0.000 0.827 105 A HN 0.622 nan 8.150 nan 0.000 0.450 106 D N -0.796 119.388 120.400 -0.361 0.000 2.463 106 D HA 0.163 4.808 4.640 0.009 0.000 0.224 106 D C -0.212 176.014 176.300 -0.123 0.000 1.174 106 D CA -0.242 53.608 54.000 -0.249 0.000 0.829 106 D CB -0.409 40.198 40.800 -0.322 0.000 0.993 106 D HN 0.261 nan 8.370 nan 0.000 0.497 107 D N 1.843 122.174 120.400 -0.115 0.000 2.426 107 D HA -0.020 4.625 4.640 0.009 0.000 0.261 107 D C -1.299 174.994 176.300 -0.011 0.000 1.245 107 D CA -1.559 52.408 54.000 -0.055 0.000 0.917 107 D CB 1.363 42.139 40.800 -0.040 0.000 1.123 107 D HN -0.031 nan 8.370 nan 0.000 0.508 108 P HA -0.111 nan 4.420 nan 0.000 0.222 108 P C 0.406 177.718 177.300 0.020 0.000 1.142 108 P CA 1.211 64.317 63.100 0.009 0.000 0.788 108 P CB 0.229 31.928 31.700 -0.001 0.000 0.767 109 A N -1.275 121.554 122.820 0.015 0.000 2.387 109 A HA 0.462 4.787 4.320 0.009 0.000 0.234 109 A C 1.248 178.849 177.584 0.029 0.000 1.253 109 A CA 0.109 52.158 52.037 0.021 0.000 0.894 109 A CB -0.577 18.432 19.000 0.014 0.000 0.963 109 A HN 0.243 nan 8.150 nan 0.000 0.508 110 G N 0.044 108.867 108.800 0.039 0.000 2.599 110 G HA2 0.421 4.387 3.960 0.009 0.000 0.264 110 G HA3 0.421 4.387 3.960 0.009 0.000 0.264 110 G C -1.103 173.836 174.900 0.065 0.000 1.200 110 G CA -0.915 44.224 45.100 0.065 0.000 0.896 110 G HN 0.062 nan 8.290 nan 0.000 0.536 111 P HA -0.127 nan 4.420 nan 0.000 0.216 111 P C 2.062 179.383 177.300 0.036 0.000 1.153 111 P CA 0.736 63.865 63.100 0.047 0.000 0.858 111 P CB -0.004 31.728 31.700 0.053 0.000 0.789 112 V N 0.851 120.796 119.914 0.053 0.000 2.216 112 V HA -0.239 3.886 4.120 0.009 0.000 0.243 112 V C 2.648 178.713 176.094 -0.049 0.000 1.044 112 V CA 1.841 64.114 62.300 -0.046 0.000 0.995 112 V CB -1.245 30.505 31.823 -0.122 0.000 0.633 112 V HN -0.009 nan 8.190 nan 0.000 0.446 113 I N -0.299 120.288 120.570 0.028 0.000 2.335 113 I HA -0.250 3.926 4.170 0.009 0.000 0.251 113 I C 2.668 178.812 176.117 0.045 0.000 1.129 113 I CA 1.328 62.657 61.300 0.049 0.000 1.402 113 I CB -0.674 37.380 38.000 0.090 0.000 1.069 113 I HN 0.393 nan 8.210 nan 0.000 0.424 114 Q N 0.901 120.731 119.800 0.050 0.000 2.119 114 Q HA -0.075 4.270 4.340 0.009 0.000 0.201 114 Q C 2.369 178.433 176.000 0.107 0.000 0.972 114 Q CA 1.646 57.489 55.803 0.066 0.000 0.847 114 Q CB -0.749 28.015 28.738 0.042 0.000 0.903 114 Q HN 0.573 nan 8.270 nan 0.000 0.433 115 G N 0.740 109.586 108.800 0.078 0.000 2.422 115 G HA2 -0.192 3.774 3.960 0.009 0.000 0.218 115 G HA3 -0.192 3.774 3.960 0.009 0.000 0.218 115 G C 1.578 176.576 174.900 0.164 0.000 1.146 115 G CA 0.590 45.768 45.100 0.130 0.000 0.769 115 G HN 0.317 nan 8.290 nan 0.000 0.547 116 I N 0.594 121.200 120.570 0.060 0.000 2.142 116 I HA -0.184 3.992 4.170 0.009 0.000 0.240 116 I C 2.769 178.925 176.117 0.065 0.000 1.078 116 I CA 1.350 62.662 61.300 0.021 0.000 1.343 116 I CB -0.287 37.686 38.000 -0.044 0.000 1.046 116 I HN 0.135 nan 8.210 nan 0.000 0.405 117 K N 0.472 120.924 120.400 0.088 0.000 2.063 117 K HA -0.226 4.100 4.320 0.009 0.000 0.208 117 K C 2.167 178.871 176.600 0.175 0.000 1.048 117 K CA 1.631 57.976 56.287 0.097 0.000 0.928 117 K CB -0.550 32.007 32.500 0.096 0.000 0.713 117 K HN 0.202 nan 8.250 nan 0.000 0.442 118 F N 2.348 122.369 119.950 0.119 0.000 2.026 118 F HA -0.191 4.342 4.527 0.009 0.000 0.296 118 F C 2.102 178.080 175.800 0.297 0.000 1.133 118 F CA 1.211 59.349 58.000 0.230 0.000 1.188 118 F CB -0.595 38.508 39.000 0.173 0.000 0.968 118 F HN -0.156 nan 8.300 nan 0.000 0.476 119 I N 0.200 120.787 120.570 0.029 0.000 2.118 119 I HA -0.350 3.825 4.170 0.009 0.000 0.241 119 I C 2.487 178.610 176.117 0.011 0.000 1.070 119 I CA 1.273 62.582 61.300 0.014 0.000 1.327 119 I CB -0.512 37.570 38.000 0.138 0.000 1.034 119 I HN 0.074 nan 8.210 nan 0.000 0.405 120 R N 0.446 120.952 120.500 0.010 0.000 2.211 120 R HA -0.182 4.163 4.340 0.009 0.000 0.240 120 R C 1.882 178.140 176.300 -0.070 0.000 1.144 120 R CA 1.192 57.284 56.100 -0.013 0.000 0.992 120 R CB -0.621 29.657 30.300 -0.037 0.000 0.869 120 R HN 0.558 nan 8.270 nan 0.000 0.462 121 E N -1.520 118.595 120.200 -0.141 0.000 2.152 121 E HA -0.020 4.335 4.350 0.009 0.000 0.195 121 E C 1.021 177.323 176.600 -0.497 0.000 0.934 121 E CA 0.104 56.329 56.400 -0.292 0.000 0.869 121 E CB 0.091 29.599 29.700 -0.321 0.000 0.842 121 E HN 0.242 nan 8.360 nan 0.000 0.472 122 Y N -0.934 119.050 120.300 -0.527 0.000 2.583 122 Y HA 0.059 4.614 4.550 0.009 0.000 0.293 122 Y C 0.053 175.217 175.900 -1.226 0.000 1.157 122 Y CA 0.673 58.236 58.100 -0.895 0.000 1.315 122 Y CB 0.397 38.126 38.460 -1.219 0.000 1.021 122 Y HN -0.041 nan 8.280 nan 0.000 0.536 123 F N -0.568 119.309 119.950 -0.122 0.000 3.020 123 F HA 0.273 4.805 4.527 0.009 0.000 0.389 123 F C -2.139 173.636 175.800 -0.041 0.000 1.265 123 F CA -1.825 56.140 58.000 -0.058 0.000 1.195 123 F CB 0.950 39.925 39.000 -0.041 0.000 2.250 123 F HN -0.223 nan 8.300 nan 0.000 0.627 124 P HA -0.123 nan 4.420 nan 0.000 0.225 124 P C 0.867 178.216 177.300 0.081 0.000 1.148 124 P CA 1.372 64.504 63.100 0.054 0.000 0.779 124 P CB 0.501 32.201 31.700 0.000 0.000 0.780 125 E N -0.759 119.496 120.200 0.091 0.000 2.318 125 E HA 0.037 4.392 4.350 0.009 0.000 0.193 125 E C 0.825 177.462 176.600 0.063 0.000 0.998 125 E CA -0.199 56.239 56.400 0.063 0.000 0.859 125 E CB -0.272 29.460 29.700 0.055 0.000 0.812 125 E HN 0.212 nan 8.360 nan 0.000 0.492 126 L N 1.557 122.839 121.223 0.099 0.000 2.525 126 L HA -0.067 4.278 4.340 0.009 0.000 0.278 126 L C -0.310 176.616 176.870 0.093 0.000 1.218 126 L CA 0.334 55.224 54.840 0.084 0.000 0.878 126 L CB -0.119 41.986 42.059 0.078 0.000 1.127 126 L HN -0.007 nan 8.230 nan 0.000 0.492 127 Y N 5.047 125.304 120.300 -0.072 0.000 2.367 127 Y HA 0.479 5.034 4.550 0.009 0.000 0.342 127 Y C -0.068 175.847 175.900 0.026 0.000 0.979 127 Y CA -0.547 57.479 58.100 -0.124 0.000 1.161 127 Y CB 0.529 38.866 38.460 -0.205 0.000 1.155 127 Y HN 0.465 nan 8.280 nan 0.000 0.503 128 I N 7.887 128.423 120.570 -0.057 0.000 2.342 128 I HA 0.273 4.448 4.170 0.009 0.000 0.291 128 I C -0.428 175.558 176.117 -0.218 0.000 1.010 128 I CA -0.056 61.187 61.300 -0.095 0.000 1.308 128 I CB 0.712 38.666 38.000 -0.077 0.000 1.400 128 I HN 0.488 nan 8.210 nan 0.000 0.488 129 I N 5.569 126.055 120.570 -0.140 0.000 2.474 129 I HA 0.383 4.559 4.170 0.009 0.000 0.294 129 I C -0.828 175.175 176.117 -0.190 0.000 1.005 129 I CA -0.470 60.759 61.300 -0.119 0.000 1.113 129 I CB 1.957 39.926 38.000 -0.053 0.000 1.289 129 I HN 0.534 nan 8.210 nan 0.000 0.436 130 C N 3.920 123.115 119.300 -0.176 0.000 2.340 130 C HA 0.267 4.733 4.460 0.009 0.000 0.323 130 C C 0.024 174.905 174.990 -0.180 0.000 1.260 130 C CA -0.643 58.200 59.018 -0.292 0.000 1.464 130 C CB 0.860 28.313 27.740 -0.478 0.000 2.156 130 C HN 0.684 nan 8.230 nan 0.000 0.476 131 D N 1.889 122.108 120.400 -0.301 0.000 2.425 131 D HA 0.295 4.941 4.640 0.009 0.000 0.247 131 D C -0.446 175.883 176.300 0.048 0.000 1.147 131 D CA 0.304 54.217 54.000 -0.146 0.000 0.879 131 D CB 0.845 41.421 40.800 -0.373 0.000 1.179 131 D HN 0.316 nan 8.370 nan 0.000 0.456 132 V N 4.941 124.916 119.914 0.101 0.000 2.328 132 V HA 0.425 4.551 4.120 0.009 0.000 0.278 132 V C -0.080 176.060 176.094 0.077 0.000 1.021 132 V CA -0.532 61.870 62.300 0.169 0.000 0.838 132 V CB 0.704 32.607 31.823 0.133 0.000 0.999 132 V HN 0.783 nan 8.190 nan 0.000 0.447 133 C N 4.257 123.645 119.300 0.146 0.000 3.292 133 C HA 0.468 4.933 4.460 0.009 0.000 0.338 133 C C 0.735 175.858 174.990 0.221 0.000 1.323 133 C CA -0.462 58.625 59.018 0.114 0.000 1.232 133 C CB 1.801 29.575 27.740 0.057 0.000 1.517 133 C HN 0.854 nan 8.230 nan 0.000 0.470 134 L N 2.144 123.470 121.223 0.173 0.000 2.616 134 L HA 0.105 4.450 4.340 0.009 0.000 0.229 134 L C 2.299 179.298 176.870 0.214 0.000 1.110 134 L CA 0.507 55.484 54.840 0.228 0.000 0.884 134 L CB -0.393 41.742 42.059 0.126 0.000 1.115 134 L HN 0.955 nan 8.230 nan 0.000 0.481 135 C N -0.399 118.994 119.300 0.154 0.000 2.403 135 C HA -0.164 4.301 4.460 0.009 0.000 0.277 135 C C 1.910 176.914 174.990 0.023 0.000 1.248 135 C CA 0.640 59.726 59.018 0.114 0.000 1.762 135 C CB -1.036 26.757 27.740 0.088 0.000 2.014 135 C HN 0.499 nan 8.230 nan 0.000 0.486 136 E N -0.987 119.148 120.200 -0.108 0.000 2.437 136 E HA 0.144 4.499 4.350 0.009 0.000 0.189 136 E C 0.610 176.856 176.600 -0.591 0.000 1.054 136 E CA 0.296 56.473 56.400 -0.373 0.000 0.874 136 E CB 0.030 29.427 29.700 -0.505 0.000 1.011 136 E HN 0.928 nan 8.360 nan 0.000 0.474 137 Y N -1.439 118.867 120.300 0.011 0.000 2.437 137 Y HA 0.074 4.630 4.550 0.009 0.000 0.266 137 Y C 0.996 176.853 175.900 -0.071 0.000 1.077 137 Y CA -0.406 57.684 58.100 -0.017 0.000 1.235 137 Y CB 0.597 39.057 38.460 -0.001 0.000 1.303 137 Y HN -0.084 nan 8.280 nan 0.000 0.536 138 T N -0.987 113.574 114.554 0.010 0.000 2.897 138 T HA 0.153 4.509 4.350 0.009 0.000 0.294 138 T C 1.422 175.956 174.700 -0.277 0.000 1.004 138 T CA 0.103 62.070 62.100 -0.221 0.000 1.106 138 T CB 1.725 70.311 68.868 -0.470 0.000 0.949 138 T HN 0.299 nan 8.240 nan 0.000 0.520 139 S N 2.258 117.776 115.700 -0.304 0.000 2.374 139 S HA -0.308 4.168 4.470 0.009 0.000 0.227 139 S C 1.802 176.317 174.600 -0.141 0.000 1.037 139 S CA 1.780 59.873 58.200 -0.178 0.000 1.024 139 S CB -1.145 61.978 63.200 -0.128 0.000 0.861 139 S HN 1.051 nan 8.310 nan 0.000 0.456 140 H N 0.478 119.530 119.070 -0.031 0.000 2.428 140 H HA 0.436 4.997 4.556 0.009 0.000 0.296 140 H C 1.869 177.177 175.328 -0.033 0.000 1.062 140 H CA 0.688 56.692 56.048 -0.073 0.000 1.350 140 H CB -0.966 28.700 29.762 -0.160 0.000 1.403 140 H HN 0.609 nan 8.280 nan 0.000 0.533 141 G N -0.455 108.476 108.800 0.218 0.000 2.254 141 G HA2 -0.295 3.671 3.960 0.009 0.000 0.225 141 G HA3 -0.295 3.671 3.960 0.009 0.000 0.225 141 G C -0.047 175.086 174.900 0.388 0.000 1.003 141 G CA 0.134 45.372 45.100 0.231 0.000 0.622 141 G HN 0.642 nan 8.290 nan 0.000 0.507 142 H N -0.114 119.198 119.070 0.404 0.000 2.801 142 H HA 0.383 4.945 4.556 0.009 0.000 0.377 142 H C 1.582 177.017 175.328 0.178 0.000 1.304 142 H CA 0.129 56.272 56.048 0.159 0.000 1.451 142 H CB 0.433 30.142 29.762 -0.088 0.000 1.474 142 H HN 0.273 nan 8.280 nan 0.000 0.620 143 C N 1.679 121.078 119.300 0.165 0.000 2.379 143 C HA 0.519 4.985 4.460 0.009 0.000 0.346 143 C C 1.282 176.336 174.990 0.106 0.000 1.305 143 C CA 0.373 59.453 59.018 0.103 0.000 1.657 143 C CB -1.793 25.950 27.740 0.005 0.000 1.739 143 C HN 0.814 nan 8.230 nan 0.000 0.594 144 G N -0.859 108.054 108.800 0.188 0.000 2.488 144 G HA2 0.460 4.425 3.960 0.009 0.000 0.301 144 G HA3 0.460 4.425 3.960 0.009 0.000 0.301 144 G C -1.503 173.494 174.900 0.161 0.000 1.339 144 G CA -0.384 44.784 45.100 0.114 0.000 0.803 144 G HN -0.110 nan 8.290 nan 0.000 0.482 145 V N 1.492 121.437 119.914 0.051 0.000 2.405 145 V HA 0.365 4.491 4.120 0.009 0.000 0.264 145 V C 0.458 176.508 176.094 -0.074 0.000 1.048 145 V CA -0.124 62.196 62.300 0.033 0.000 0.966 145 V CB -0.085 31.709 31.823 -0.048 0.000 1.015 145 V HN 0.544 nan 8.190 nan 0.000 0.477 146 L N 4.163 125.368 121.223 -0.031 0.000 2.375 146 L HA 0.643 4.988 4.340 0.009 0.000 0.268 146 L C -0.249 176.556 176.870 -0.108 0.000 1.058 146 L CA -0.966 53.791 54.840 -0.138 0.000 0.803 146 L CB 0.320 42.257 42.059 -0.205 0.000 1.212 146 L HN 0.317 nan 8.230 nan 0.000 0.451 147 Y N 0.023 120.328 120.300 0.008 0.000 2.260 147 Y HA 0.044 4.600 4.550 0.009 0.000 0.339 147 Y C 1.524 177.424 175.900 0.001 0.000 1.317 147 Y CA -0.336 57.770 58.100 0.010 0.000 1.514 147 Y CB 0.311 38.777 38.460 0.009 0.000 1.382 147 Y HN 0.626 nan 8.280 nan 0.000 0.581 148 D N -0.342 120.177 120.400 0.199 0.000 2.310 148 D HA -0.167 4.478 4.640 0.009 0.000 0.212 148 D C 1.000 177.343 176.300 0.072 0.000 0.965 148 D CA 1.314 55.372 54.000 0.097 0.000 0.879 148 D CB -0.141 40.700 40.800 0.069 0.000 0.921 148 D HN 0.660 nan 8.370 nan 0.000 0.510 149 D N 0.043 120.502 120.400 0.100 0.000 2.348 149 D HA -0.033 4.613 4.640 0.009 0.000 0.216 149 D C 1.711 178.049 176.300 0.062 0.000 0.970 149 D CA 1.469 55.505 54.000 0.061 0.000 0.889 149 D CB 0.139 40.962 40.800 0.039 0.000 0.912 149 D HN 0.259 nan 8.370 nan 0.000 0.524 150 G N -0.514 108.328 108.800 0.070 0.000 2.399 150 G HA2 -0.299 3.666 3.960 0.009 0.000 0.216 150 G HA3 -0.299 3.666 3.960 0.009 0.000 0.216 150 G C 0.680 175.597 174.900 0.029 0.000 1.096 150 G CA 0.488 45.593 45.100 0.009 0.000 0.650 150 G HN 0.759 nan 8.290 nan 0.000 0.512 151 T N 0.628 115.247 114.554 0.109 0.000 2.791 151 T HA 0.469 4.824 4.350 0.009 0.000 0.323 151 T C 0.862 175.628 174.700 0.111 0.000 1.082 151 T CA 0.202 62.385 62.100 0.139 0.000 1.084 151 T CB 0.855 69.833 68.868 0.182 0.000 0.992 151 T HN 0.661 nan 8.240 nan 0.000 0.547 152 I N 2.395 123.024 120.570 0.098 0.000 2.395 152 I HA 0.160 4.336 4.170 0.009 0.000 0.289 152 I C 0.695 176.768 176.117 -0.073 0.000 1.023 152 I CA -0.591 60.719 61.300 0.016 0.000 1.350 152 I CB 0.829 38.900 38.000 0.118 0.000 1.409 152 I HN 0.703 nan 8.210 nan 0.000 0.507 153 N N 7.220 125.705 118.700 -0.358 0.000 2.645 153 N HA 0.103 4.848 4.740 0.009 0.000 0.233 153 N C 1.023 176.427 175.510 -0.176 0.000 1.058 153 N CA -0.131 52.625 53.050 -0.490 0.000 0.942 153 N CB 0.471 38.333 38.487 -1.042 0.000 1.210 153 N HN 0.558 nan 8.380 nan 0.000 0.512 154 R N 2.654 123.126 120.500 -0.046 0.000 2.179 154 R HA -0.280 4.065 4.340 0.009 0.000 0.238 154 R C 1.340 177.601 176.300 -0.066 0.000 1.119 154 R CA 2.325 58.394 56.100 -0.051 0.000 0.915 154 R CB -0.369 29.935 30.300 0.007 0.000 0.870 154 R HN 0.771 nan 8.270 nan 0.000 0.432 155 E N -0.222 119.960 120.200 -0.030 0.000 2.048 155 E HA -0.314 4.042 4.350 0.009 0.000 0.202 155 E C 2.206 178.777 176.600 -0.047 0.000 1.021 155 E CA 1.990 58.373 56.400 -0.027 0.000 0.825 155 E CB -0.165 29.538 29.700 0.005 0.000 0.756 155 E HN 0.243 nan 8.360 nan 0.000 0.454 156 R N 0.449 120.911 120.500 -0.062 0.000 2.080 156 R HA -0.111 4.235 4.340 0.009 0.000 0.236 156 R C 2.512 178.768 176.300 -0.074 0.000 1.137 156 R CA 2.270 58.328 56.100 -0.069 0.000 0.943 156 R CB -0.527 29.717 30.300 -0.094 0.000 0.846 156 R HN 0.104 nan 8.270 nan 0.000 0.431 157 S N -0.394 115.252 115.700 -0.090 0.000 2.353 157 S HA -0.164 4.312 4.470 0.009 0.000 0.222 157 S C 2.026 176.578 174.600 -0.079 0.000 1.035 157 S CA 1.572 59.726 58.200 -0.077 0.000 1.025 157 S CB -0.578 62.572 63.200 -0.084 0.000 0.902 157 S HN 0.161 nan 8.310 nan 0.000 0.440 158 V N 1.610 121.469 119.914 -0.091 0.000 2.332 158 V HA -0.180 3.946 4.120 0.009 0.000 0.248 158 V C 2.671 178.722 176.094 -0.072 0.000 1.055 158 V CA 2.013 64.260 62.300 -0.088 0.000 1.038 158 V CB -0.868 30.901 31.823 -0.090 0.000 0.651 158 V HN 0.606 nan 8.190 nan 0.000 0.450 159 S N -0.471 115.192 115.700 -0.063 0.000 2.382 159 S HA -0.241 4.234 4.470 0.009 0.000 0.228 159 S C 2.138 176.698 174.600 -0.066 0.000 1.027 159 S CA 1.799 59.965 58.200 -0.057 0.000 0.991 159 S CB -0.231 62.941 63.200 -0.047 0.000 0.823 159 S HN 0.525 nan 8.310 nan 0.000 0.469 160 R N 0.958 121.417 120.500 -0.069 0.000 2.066 160 R HA 0.150 4.496 4.340 0.009 0.000 0.232 160 R C 2.225 178.468 176.300 -0.094 0.000 1.131 160 R CA 1.616 57.669 56.100 -0.078 0.000 0.955 160 R CB -0.993 29.268 30.300 -0.066 0.000 0.851 160 R HN 0.482 nan 8.270 nan 0.000 0.432 161 L N -0.004 121.168 121.223 -0.084 0.000 2.012 161 L HA -0.181 4.164 4.340 0.009 0.000 0.210 161 L C 2.494 179.304 176.870 -0.100 0.000 1.073 161 L CA 1.648 56.436 54.840 -0.087 0.000 0.748 161 L CB -0.673 41.343 42.059 -0.072 0.000 0.891 161 L HN 0.364 nan 8.230 nan 0.000 0.431 162 A N -0.293 122.475 122.820 -0.086 0.000 1.978 162 A HA -0.202 4.124 4.320 0.009 0.000 0.220 162 A C 2.499 180.019 177.584 -0.105 0.000 1.170 162 A CA 1.796 53.784 52.037 -0.081 0.000 0.636 162 A CB -0.698 18.263 19.000 -0.064 0.000 0.810 162 A HN 0.446 nan 8.150 nan 0.000 0.448 163 A N -0.521 122.229 122.820 -0.118 0.000 1.858 163 A HA -0.017 4.308 4.320 0.009 0.000 0.216 163 A C 2.239 179.694 177.584 -0.216 0.000 1.190 163 A CA 1.836 53.790 52.037 -0.139 0.000 0.617 163 A CB -1.076 17.849 19.000 -0.126 0.000 0.827 163 A HN 0.408 nan 8.150 nan 0.000 0.443 164 V N 0.027 119.773 119.914 -0.280 0.000 2.287 164 V HA -0.279 3.846 4.120 0.009 0.000 0.248 164 V C 3.081 178.786 176.094 -0.648 0.000 1.053 164 V CA 2.077 64.069 62.300 -0.513 0.000 1.027 164 V CB -1.404 30.132 31.823 -0.479 0.000 0.646 164 V HN 0.644 nan 8.190 nan 0.000 0.447 165 A N -0.110 122.509 122.820 -0.336 0.000 1.859 165 A HA -0.215 4.111 4.320 0.009 0.000 0.217 165 A C 2.392 179.906 177.584 -0.116 0.000 1.198 165 A CA 2.444 54.389 52.037 -0.153 0.000 0.629 165 A CB -0.942 18.027 19.000 -0.053 0.000 0.830 165 A HN 0.335 nan 8.150 nan 0.000 0.446 166 V N 0.947 120.790 119.914 -0.118 0.000 2.392 166 V HA -0.262 3.863 4.120 0.009 0.000 0.249 166 V C 2.302 178.342 176.094 -0.090 0.000 1.059 166 V CA 2.133 64.385 62.300 -0.080 0.000 1.051 166 V CB -0.998 30.781 31.823 -0.073 0.000 0.658 166 V HN 0.553 nan 8.190 nan 0.000 0.455 167 N N -0.717 117.882 118.700 -0.169 0.000 2.188 167 N HA -0.129 4.616 4.740 0.009 0.000 0.184 167 N C 1.796 177.280 175.510 -0.044 0.000 1.018 167 N CA 1.518 54.480 53.050 -0.146 0.000 0.858 167 N CB -0.355 37.998 38.487 -0.223 0.000 0.989 167 N HN 0.625 nan 8.380 nan 0.000 0.426 168 Y N 1.110 121.370 120.300 -0.067 0.000 2.181 168 Y HA -0.176 4.379 4.550 0.009 0.000 0.288 168 Y C 2.515 178.364 175.900 -0.085 0.000 1.146 168 Y CA 0.633 58.690 58.100 -0.073 0.000 1.164 168 Y CB -0.099 38.320 38.460 -0.068 0.000 0.982 168 Y HN 0.065 nan 8.280 nan 0.000 0.515 169 A N 0.492 123.363 122.820 0.085 0.000 1.908 169 A HA -0.250 4.075 4.320 0.009 0.000 0.218 169 A C 2.026 179.591 177.584 -0.031 0.000 1.181 169 A CA 1.988 54.024 52.037 -0.002 0.000 0.627 169 A CB -0.559 18.434 19.000 -0.010 0.000 0.818 169 A HN 0.372 nan 8.150 nan 0.000 0.445 170 K N -0.448 119.941 120.400 -0.019 0.000 2.147 170 K HA 0.005 4.330 4.320 0.009 0.000 0.205 170 K C 2.030 178.615 176.600 -0.024 0.000 1.049 170 K CA 1.010 57.282 56.287 -0.026 0.000 0.936 170 K CB -0.246 32.238 32.500 -0.026 0.000 0.722 170 K HN 0.459 nan 8.250 nan 0.000 0.446 171 A N -0.319 122.498 122.820 -0.004 0.000 2.119 171 A HA 0.099 4.424 4.320 0.009 0.000 0.217 171 A C 1.530 179.085 177.584 -0.047 0.000 1.153 171 A CA 1.374 53.409 52.037 -0.002 0.000 0.692 171 A CB -0.154 18.875 19.000 0.047 0.000 0.799 171 A HN 0.428 nan 8.150 nan 0.000 0.458 172 G N -2.823 105.921 108.800 -0.093 0.000 2.227 172 G HA2 0.235 4.200 3.960 0.009 0.000 0.168 172 G HA3 0.235 4.200 3.960 0.009 0.000 0.168 172 G C 0.335 175.038 174.900 -0.330 0.000 1.006 172 G CA 0.002 44.991 45.100 -0.185 0.000 0.684 172 G HN 1.388 nan 8.290 nan 0.000 0.489 173 A N 0.105 122.783 122.820 -0.237 0.000 2.488 173 A HA 0.600 4.926 4.320 0.009 0.000 0.249 173 A C 0.929 178.307 177.584 -0.343 0.000 1.083 173 A CA 0.979 52.846 52.037 -0.284 0.000 0.768 173 A CB 0.049 18.958 19.000 -0.153 0.000 1.017 173 A HN 0.544 nan 8.150 nan 0.000 0.496 174 H N 0.692 119.576 119.070 -0.310 0.000 2.436 174 H HA 0.106 4.667 4.556 0.009 0.000 0.294 174 H C 0.665 175.862 175.328 -0.218 0.000 1.048 174 H CA 1.586 57.413 56.048 -0.369 0.000 1.353 174 H CB 0.303 29.535 29.762 -0.884 0.000 1.414 174 H HN 0.682 nan 8.280 nan 0.000 0.536 175 C N 0.791 120.032 119.300 -0.097 0.000 2.888 175 C HA 0.641 5.107 4.460 0.009 0.000 0.308 175 C C -1.062 173.973 174.990 0.076 0.000 1.213 175 C CA -0.746 58.333 59.018 0.101 0.000 1.461 175 C CB 0.604 28.486 27.740 0.237 0.000 1.934 175 C HN 0.208 nan 8.230 nan 0.000 0.474 176 V N 2.819 122.815 119.914 0.135 0.000 2.540 176 V HA 0.949 5.075 4.120 0.009 0.000 0.302 176 V C -0.068 176.123 176.094 0.161 0.000 1.035 176 V CA -0.175 62.202 62.300 0.129 0.000 0.873 176 V CB 1.262 33.162 31.823 0.128 0.000 0.992 176 V HN 1.593 nan 8.190 nan 0.000 0.428 177 A N 6.043 128.969 122.820 0.177 0.000 2.483 177 A HA 0.833 5.159 4.320 0.009 0.000 0.308 177 A C -2.803 174.963 177.584 0.303 0.000 1.291 177 A CA -1.652 50.564 52.037 0.298 0.000 0.774 177 A CB 1.034 20.258 19.000 0.373 0.000 1.134 177 A HN 0.719 nan 8.150 nan 0.000 0.471 178 P HA 0.138 nan 4.420 nan 0.000 0.281 178 P C 0.530 177.765 177.300 -0.109 0.000 1.286 178 P CA 0.137 63.259 63.100 0.037 0.000 0.772 178 P CB 1.238 32.956 31.700 0.030 0.000 0.862 179 S N 1.028 116.436 115.700 -0.486 0.000 2.568 179 S HA 0.018 4.494 4.470 0.009 0.000 0.232 179 S C 1.057 175.436 174.600 -0.368 0.000 0.975 179 S CA -0.397 57.280 58.200 -0.871 0.000 0.949 179 S CB -0.499 61.844 63.200 -1.428 0.000 0.829 179 S HN 0.377 nan 8.310 nan 0.000 0.479 180 D N 2.315 122.590 120.400 -0.208 0.000 2.081 180 D HA -0.179 4.466 4.640 0.009 0.000 0.194 180 D C 1.097 177.327 176.300 -0.116 0.000 0.986 180 D CA 1.163 55.080 54.000 -0.138 0.000 0.837 180 D CB -0.284 40.444 40.800 -0.120 0.000 0.985 180 D HN 0.338 nan 8.370 nan 0.000 0.448 181 M N -1.378 118.151 119.600 -0.119 0.000 3.130 181 M HA -0.083 4.402 4.480 0.009 0.000 0.242 181 M C -0.392 175.757 176.300 -0.251 0.000 0.501 181 M CA -0.059 55.198 55.300 -0.072 0.000 0.926 181 M CB -1.562 31.062 32.600 0.040 0.000 3.281 181 M HN 0.103 nan 8.290 nan 0.000 0.314 182 I N 2.814 123.069 120.570 -0.524 0.000 2.683 182 I HA -0.048 4.127 4.170 0.009 0.000 0.286 182 I C 0.668 176.416 176.117 -0.614 0.000 1.175 182 I CA 0.166 60.819 61.300 -1.079 0.000 1.429 182 I CB 0.261 37.881 38.000 -0.635 0.000 1.371 182 I HN 0.090 nan 8.210 nan 0.000 0.569 183 D N 5.543 125.596 120.400 -0.578 0.000 2.506 183 D HA 0.044 4.690 4.640 0.009 0.000 0.234 183 D C 1.234 177.456 176.300 -0.131 0.000 1.143 183 D CA 1.229 55.137 54.000 -0.153 0.000 0.871 183 D CB 0.682 41.500 40.800 0.030 0.000 1.190 183 D HN 0.905 nan 8.370 nan 0.000 0.459 184 G N 2.451 111.207 108.800 -0.073 0.000 2.196 184 G HA2 -0.414 3.552 3.960 0.009 0.000 0.268 184 G HA3 -0.414 3.552 3.960 0.009 0.000 0.268 184 G C 1.406 176.265 174.900 -0.069 0.000 0.975 184 G CA 0.886 45.951 45.100 -0.058 0.000 0.648 184 G HN 0.612 nan 8.290 nan 0.000 0.538 185 R N 0.708 121.150 120.500 -0.096 0.000 2.120 185 R HA -0.032 4.313 4.340 0.009 0.000 0.234 185 R C 2.183 178.450 176.300 -0.055 0.000 1.123 185 R CA 1.881 57.930 56.100 -0.085 0.000 0.975 185 R CB -0.562 29.674 30.300 -0.107 0.000 0.866 185 R HN 0.436 nan 8.270 nan 0.000 0.446 186 I N 1.847 122.391 120.570 -0.044 0.000 2.226 186 I HA -0.208 3.967 4.170 0.009 0.000 0.245 186 I C 2.842 178.939 176.117 -0.032 0.000 1.100 186 I CA 1.450 62.733 61.300 -0.030 0.000 1.374 186 I CB -1.109 36.877 38.000 -0.023 0.000 1.057 186 I HN 0.303 nan 8.210 nan 0.000 0.413 187 R N 0.958 121.438 120.500 -0.033 0.000 2.081 187 R HA -0.181 4.164 4.340 0.009 0.000 0.235 187 R C 1.771 178.052 176.300 -0.030 0.000 1.131 187 R CA 1.798 57.880 56.100 -0.029 0.000 0.960 187 R CB -0.137 30.148 30.300 -0.025 0.000 0.856 187 R HN 0.324 nan 8.270 nan 0.000 0.436 188 D N 0.463 120.841 120.400 -0.036 0.000 2.178 188 D HA -0.135 4.511 4.640 0.009 0.000 0.202 188 D C 1.979 178.257 176.300 -0.037 0.000 0.974 188 D CA 1.179 55.157 54.000 -0.037 0.000 0.841 188 D CB -0.049 40.725 40.800 -0.044 0.000 0.953 188 D HN 0.368 nan 8.370 nan 0.000 0.478 189 I N 0.545 121.093 120.570 -0.037 0.000 2.353 189 I HA -0.211 3.964 4.170 0.009 0.000 0.248 189 I C 2.332 178.433 176.117 -0.027 0.000 1.119 189 I CA 0.732 62.011 61.300 -0.034 0.000 1.417 189 I CB 0.054 38.038 38.000 -0.026 0.000 1.078 189 I HN -0.158 nan 8.210 nan 0.000 0.421 190 K N 1.078 121.461 120.400 -0.027 0.000 2.026 190 K HA -0.218 4.107 4.320 0.009 0.000 0.208 190 K C 2.193 178.782 176.600 -0.019 0.000 1.048 190 K CA 1.447 57.718 56.287 -0.025 0.000 0.929 190 K CB -0.178 32.304 32.500 -0.030 0.000 0.713 190 K HN -0.088 nan 8.250 nan 0.000 0.439 191 R N 0.061 120.549 120.500 -0.021 0.000 2.082 191 R HA -0.021 4.324 4.340 0.009 0.000 0.234 191 R C 2.223 178.513 176.300 -0.017 0.000 1.136 191 R CA 2.221 58.310 56.100 -0.017 0.000 0.935 191 R CB -1.355 28.933 30.300 -0.020 0.000 0.842 191 R HN 0.362 nan 8.270 nan 0.000 0.430 192 G N 0.682 109.467 108.800 -0.024 0.000 2.513 192 G HA2 -0.269 3.696 3.960 0.009 0.000 0.219 192 G HA3 -0.269 3.696 3.960 0.009 0.000 0.219 192 G C 1.556 176.445 174.900 -0.019 0.000 1.160 192 G CA 1.175 46.259 45.100 -0.027 0.000 0.767 192 G HN 0.352 nan 8.290 nan 0.000 0.571 193 L N -0.023 121.190 121.223 -0.016 0.000 2.083 193 L HA -0.026 4.320 4.340 0.009 0.000 0.209 193 L C 2.890 179.768 176.870 0.013 0.000 1.083 193 L CA 0.603 55.440 54.840 -0.005 0.000 0.752 193 L CB -0.327 41.729 42.059 -0.004 0.000 0.899 193 L HN 0.231 nan 8.230 nan 0.000 0.433 194 I N -0.063 120.513 120.570 0.010 0.000 2.142 194 I HA -0.300 3.875 4.170 0.009 0.000 0.240 194 I C 2.193 178.320 176.117 0.016 0.000 1.078 194 I CA 1.227 62.538 61.300 0.020 0.000 1.343 194 I CB -0.385 37.619 38.000 0.007 0.000 1.046 194 I HN 0.355 nan 8.210 nan 0.000 0.405 195 N N 1.194 119.896 118.700 0.003 0.000 2.223 195 N HA -0.113 4.632 4.740 0.009 0.000 0.185 195 N C 1.604 177.116 175.510 0.003 0.000 1.016 195 N CA 1.463 54.512 53.050 -0.001 0.000 0.863 195 N CB -0.331 38.150 38.487 -0.009 0.000 0.983 195 N HN 0.326 nan 8.380 nan 0.000 0.429 196 A N 0.468 123.290 122.820 0.004 0.000 2.252 196 A HA -0.005 4.321 4.320 0.009 0.000 0.207 196 A C 0.713 178.314 177.584 0.028 0.000 1.194 196 A CA -0.042 51.998 52.037 0.005 0.000 0.809 196 A CB -0.789 18.206 19.000 -0.007 0.000 0.814 196 A HN 0.490 nan 8.150 nan 0.000 0.482 197 N N -1.058 117.670 118.700 0.047 0.000 2.727 197 N HA -0.157 4.588 4.740 0.009 0.000 0.249 197 N C 0.103 175.712 175.510 0.164 0.000 1.048 197 N CA 0.756 53.864 53.050 0.097 0.000 0.714 197 N CB -0.788 37.744 38.487 0.074 0.000 0.959 197 N HN 0.546 nan 8.380 nan 0.000 0.544 198 L N -0.942 120.342 121.223 0.101 0.000 3.086 198 L HA 0.252 4.597 4.340 0.009 0.000 0.274 198 L C 2.090 178.956 176.870 -0.007 0.000 1.184 198 L CA 0.540 55.386 54.840 0.010 0.000 1.002 198 L CB 0.137 42.184 42.059 -0.021 0.000 1.383 198 L HN 0.247 nan 8.230 nan 0.000 0.582 199 A N 0.508 123.380 122.820 0.086 0.000 2.024 199 A HA -0.225 4.101 4.320 0.009 0.000 0.220 199 A C 1.891 179.525 177.584 0.083 0.000 1.164 199 A CA 1.723 53.799 52.037 0.065 0.000 0.643 199 A CB -0.716 18.322 19.000 0.063 0.000 0.806 199 A HN 0.641 nan 8.150 nan 0.000 0.451 200 H N -2.146 116.933 119.070 0.016 0.000 2.524 200 H HA 0.356 4.917 4.556 0.009 0.000 0.280 200 H C 0.826 176.184 175.328 0.050 0.000 1.018 200 H CA 0.781 56.845 56.048 0.026 0.000 1.165 200 H CB -0.029 29.745 29.762 0.020 0.000 1.411 200 H HN 0.487 nan 8.280 nan 0.000 0.569 201 K N 0.272 120.481 120.400 -0.319 0.000 2.529 201 K HA 0.144 4.470 4.320 0.009 0.000 0.215 201 K C -0.338 176.249 176.600 -0.022 0.000 1.286 201 K CA 0.170 56.326 56.287 -0.218 0.000 0.997 201 K CB 1.392 33.676 32.500 -0.359 0.000 1.063 201 K HN 0.029 nan 8.250 nan 0.000 0.590 202 T N 1.065 115.617 114.554 -0.005 0.000 2.772 202 T HA 0.286 4.642 4.350 0.009 0.000 0.288 202 T C -0.952 173.826 174.700 0.131 0.000 0.994 202 T CA -0.496 61.645 62.100 0.069 0.000 0.951 202 T CB 0.764 69.646 68.868 0.023 0.000 0.933 202 T HN 0.010 nan 8.240 nan 0.000 0.447 203 F N 4.134 124.137 119.950 0.088 0.000 2.472 203 F HA 0.401 4.933 4.527 0.008 0.000 0.364 203 F C -0.003 175.840 175.800 0.072 0.000 1.090 203 F CA -0.516 57.543 58.000 0.098 0.000 1.188 203 F CB 0.546 39.652 39.000 0.178 0.000 1.105 203 F HN 0.248 nan 8.300 nan 0.000 0.536 204 V N 8.572 128.341 119.914 -0.241 0.000 2.339 204 V HA 0.097 4.222 4.120 0.009 0.000 0.261 204 V C -0.263 175.800 176.094 -0.052 0.000 1.058 204 V CA -0.590 61.666 62.300 -0.074 0.000 0.897 204 V CB 0.753 32.511 31.823 -0.109 0.000 1.052 204 V HN 0.559 nan 8.190 nan 0.000 0.480 205 L N 5.947 127.316 121.223 0.244 0.000 2.407 205 L HA 0.449 4.794 4.340 0.009 0.000 0.261 205 L C 0.577 177.540 176.870 0.155 0.000 1.108 205 L CA 0.501 55.516 54.840 0.291 0.000 0.995 205 L CB 0.857 43.118 42.059 0.336 0.000 1.349 205 L HN 0.600 nan 8.230 nan 0.000 0.423 206 S N 3.382 119.146 115.700 0.105 0.000 2.549 206 S HA 0.210 4.685 4.470 0.009 0.000 0.279 206 S C -0.157 174.519 174.600 0.127 0.000 1.321 206 S CA -0.174 58.105 58.200 0.132 0.000 1.054 206 S CB 0.271 63.512 63.200 0.069 0.000 0.899 206 S HN 0.436 nan 8.310 nan 0.000 0.497 207 Y N 4.153 124.467 120.300 0.024 0.000 2.623 207 Y HA 0.327 4.882 4.550 0.009 0.000 0.341 207 Y C 1.382 177.272 175.900 -0.018 0.000 1.292 207 Y CA -0.157 57.952 58.100 0.016 0.000 1.840 207 Y CB -0.797 37.663 38.460 0.001 0.000 1.865 207 Y HN 0.869 nan 8.280 nan 0.000 0.440 208 A N 2.147 125.017 122.820 0.082 0.000 1.902 208 A HA 0.126 4.452 4.320 0.009 0.000 0.217 208 A C 1.512 179.087 177.584 -0.015 0.000 1.181 208 A CA 1.307 53.363 52.037 0.032 0.000 0.623 208 A CB -0.226 18.788 19.000 0.024 0.000 0.818 208 A HN 0.534 nan 8.150 nan 0.000 0.443 209 A N -0.140 122.671 122.820 -0.014 0.000 2.842 209 A HA 0.540 4.866 4.320 0.009 0.000 0.339 209 A C -0.174 177.322 177.584 -0.147 0.000 1.177 209 A CA -0.450 51.508 52.037 -0.132 0.000 0.797 209 A CB -0.002 19.021 19.000 0.039 0.000 1.094 209 A HN 0.316 nan 8.150 nan 0.000 0.474 210 K N 2.632 122.899 120.400 -0.222 0.000 2.316 210 K HA 0.598 4.924 4.320 0.009 0.000 0.267 210 K C -1.584 174.869 176.600 -0.245 0.000 1.025 210 K CA -0.367 55.865 56.287 -0.091 0.000 0.896 210 K CB 0.376 32.882 32.500 0.010 0.000 1.124 210 K HN 0.339 nan 8.250 nan 0.000 0.451 211 F N 1.883 121.752 119.950 -0.135 0.000 2.385 211 F HA 0.213 4.744 4.527 0.007 0.000 0.336 211 F C 0.999 176.794 175.800 -0.008 0.000 1.100 211 F CA -0.469 57.434 58.000 -0.163 0.000 1.116 211 F CB 1.589 40.289 39.000 -0.499 0.000 1.166 211 F HN 0.512 nan 8.300 nan 0.000 0.511 212 S N 1.347 117.153 115.700 0.177 0.000 2.580 212 S HA 0.840 5.316 4.470 0.009 0.000 0.274 212 S C -0.022 174.650 174.600 0.120 0.000 1.329 212 S CA 0.175 58.480 58.200 0.176 0.000 1.036 212 S CB 1.149 64.407 63.200 0.097 0.000 0.919 212 S HN 1.131 nan 8.310 nan 0.000 0.515 213 G N 1.092 109.921 108.800 0.047 0.000 2.428 213 G HA2 0.216 4.181 3.960 0.009 0.000 0.305 213 G HA3 0.216 4.181 3.960 0.009 0.000 0.305 213 G C -0.752 174.081 174.900 -0.111 0.000 1.260 213 G CA -0.760 44.313 45.100 -0.045 0.000 0.853 213 G HN 0.681 nan 8.290 nan 0.000 0.480 214 N N -0.470 118.140 118.700 -0.150 0.000 2.327 214 N HA 0.202 4.947 4.740 0.009 0.000 0.231 214 N C 0.412 175.788 175.510 -0.224 0.000 1.130 214 N CA -0.056 52.910 53.050 -0.141 0.000 0.845 214 N CB 0.015 38.439 38.487 -0.104 0.000 1.073 214 N HN 0.268 nan 8.380 nan 0.000 0.496 215 L N 0.374 121.365 121.223 -0.386 0.000 2.959 215 L HA 0.231 4.576 4.340 0.009 0.000 0.259 215 L C -0.194 176.474 176.870 -0.337 0.000 1.185 215 L CA -0.158 54.446 54.840 -0.392 0.000 0.998 215 L CB 0.292 42.068 42.059 -0.473 0.000 1.337 215 L HN 0.146 nan 8.230 nan 0.000 0.555 216 Y N -0.844 119.429 120.300 -0.045 0.000 2.555 216 Y HA 0.329 4.884 4.550 0.008 0.000 0.259 216 Y C 2.086 178.006 175.900 0.033 0.000 1.179 216 Y CA -0.408 57.676 58.100 -0.027 0.000 1.230 216 Y CB -0.456 37.965 38.460 -0.065 0.000 1.146 216 Y HN 0.095 nan 8.280 nan 0.000 0.526 217 G N 2.348 111.212 108.800 0.107 0.000 2.764 217 G HA2 -0.306 3.660 3.960 0.009 0.000 0.219 217 G HA3 -0.306 3.660 3.960 0.009 0.000 0.219 217 G C -0.441 174.493 174.900 0.056 0.000 1.259 217 G CA 1.302 46.441 45.100 0.065 0.000 0.793 217 G HN 0.271 nan 8.290 nan 0.000 0.633 218 P HA -0.194 nan 4.420 nan 0.000 0.214 218 P C 1.775 179.044 177.300 -0.052 0.000 1.169 218 P CA 1.374 64.457 63.100 -0.028 0.000 0.908 218 P CB -0.283 31.398 31.700 -0.031 0.000 0.791 219 F N 0.967 120.844 119.950 -0.121 0.000 2.115 219 F HA -0.282 4.251 4.527 0.010 0.000 0.300 219 F C 2.157 177.864 175.800 -0.154 0.000 1.092 219 F CA 1.692 59.605 58.000 -0.145 0.000 1.245 219 F CB -0.303 38.680 39.000 -0.027 0.000 0.995 219 F HN -0.244 nan 8.300 nan 0.000 0.481 220 R N 0.260 120.817 120.500 0.095 0.000 2.096 220 R HA -0.155 4.190 4.340 0.009 0.000 0.235 220 R C 1.716 177.914 176.300 -0.170 0.000 1.127 220 R CA 1.562 57.649 56.100 -0.020 0.000 0.968 220 R CB -0.981 29.363 30.300 0.073 0.000 0.861 220 R HN 0.359 nan 8.270 nan 0.000 0.440 221 D N 0.798 121.099 120.400 -0.165 0.000 2.144 221 D HA -0.098 4.548 4.640 0.009 0.000 0.199 221 D C 1.775 177.906 176.300 -0.281 0.000 0.984 221 D CA 1.571 55.461 54.000 -0.183 0.000 0.834 221 D CB -0.080 40.630 40.800 -0.150 0.000 0.955 221 D HN 0.254 nan 8.370 nan 0.000 0.465 222 A N 0.491 123.044 122.820 -0.445 0.000 1.903 222 A HA 0.247 4.572 4.320 0.009 0.000 0.213 222 A C 2.137 179.370 177.584 -0.584 0.000 1.185 222 A CA 1.307 52.982 52.037 -0.603 0.000 0.628 222 A CB -0.346 18.067 19.000 -0.979 0.000 0.830 222 A HN 0.190 nan 8.150 nan 0.000 0.446 223 A N -2.198 120.207 122.820 -0.692 0.000 2.206 223 A HA 0.242 4.568 4.320 0.009 0.000 0.211 223 A C 1.505 178.903 177.584 -0.310 0.000 1.158 223 A CA 1.008 52.737 52.037 -0.513 0.000 0.761 223 A CB -1.063 17.432 19.000 -0.842 0.000 0.801 223 A HN 1.051 nan 8.150 nan 0.000 0.473 224 C N -1.317 117.818 119.300 -0.275 0.000 5.812 224 C HA -0.204 4.262 4.460 0.009 0.000 0.320 224 C C 1.470 176.388 174.990 -0.121 0.000 2.365 224 C CA 0.897 59.811 59.018 -0.173 0.000 2.127 224 C CB -2.493 25.159 27.740 -0.147 0.000 3.138 224 C HN 1.113 nan 8.230 nan 0.000 0.317 225 S N 0.774 116.402 115.700 -0.121 0.000 2.465 225 S HA 0.511 4.986 4.470 0.009 0.000 0.307 225 S C 0.275 174.873 174.600 -0.003 0.000 1.187 225 S CA 0.542 58.718 58.200 -0.040 0.000 1.141 225 S CB 1.141 64.335 63.200 -0.010 0.000 1.108 225 S HN 1.414 nan 8.310 nan 0.000 0.525 226 A N 4.825 127.649 122.820 0.008 0.000 3.019 226 A HA 0.393 4.718 4.320 0.009 0.000 0.262 226 A C -1.837 175.780 177.584 0.056 0.000 1.509 226 A CA -1.470 50.579 52.037 0.020 0.000 1.159 226 A CB -1.025 17.975 19.000 0.001 0.000 1.042 226 A HN 0.735 nan 8.150 nan 0.000 0.641 227 P HA 0.038 nan 4.420 nan 0.000 0.264 227 P C 1.164 178.502 177.300 0.064 0.000 1.183 227 P CA 0.250 63.404 63.100 0.089 0.000 0.763 227 P CB 0.773 32.510 31.700 0.061 0.000 0.807 228 S N 2.440 118.177 115.700 0.061 0.000 2.418 228 S HA -0.278 4.197 4.470 0.009 0.000 0.377 228 S C 1.295 175.918 174.600 0.038 0.000 1.036 228 S CA 2.183 60.410 58.200 0.044 0.000 2.111 228 S CB -0.630 62.590 63.200 0.033 0.000 1.602 228 S HN 0.714 nan 8.310 nan 0.000 0.453 229 N N -1.810 116.912 118.700 0.037 0.000 2.559 229 N HA 0.328 5.074 4.740 0.009 0.000 0.247 229 N C 0.183 175.715 175.510 0.037 0.000 1.063 229 N CA 0.442 53.511 53.050 0.031 0.000 0.876 229 N CB 1.209 39.709 38.487 0.021 0.000 1.608 229 N HN 0.534 nan 8.380 nan 0.000 0.467 230 G N 0.880 109.701 108.800 0.035 0.000 3.853 230 G HA2 -0.024 3.941 3.960 0.009 0.000 0.236 230 G HA3 -0.024 3.941 3.960 0.009 0.000 0.236 230 G C -0.835 174.081 174.900 0.027 0.000 3.905 230 G CA -0.302 44.819 45.100 0.035 0.000 0.533 230 G HN 0.176 nan 8.290 nan 0.000 0.246 231 D N 0.202 120.617 120.400 0.026 0.000 2.871 231 D HA 0.028 4.674 4.640 0.009 0.000 0.291 231 D C 0.769 177.078 176.300 0.015 0.000 1.150 231 D CA -0.002 54.011 54.000 0.022 0.000 0.999 231 D CB 0.558 41.375 40.800 0.028 0.000 1.452 231 D HN 0.241 nan 8.370 nan 0.000 0.465 232 R N 1.646 122.159 120.500 0.021 0.000 3.688 232 R HA 0.149 4.495 4.340 0.009 0.000 0.194 232 R C -0.606 175.632 176.300 -0.103 0.000 1.677 232 R CA -0.059 56.041 56.100 0.001 0.000 1.351 232 R CB 0.205 30.568 30.300 0.105 0.000 1.338 232 R HN -0.132 nan 8.270 nan 0.000 0.731 233 K N 1.440 121.797 120.400 -0.071 0.000 2.266 233 K HA 0.149 4.474 4.320 0.009 0.000 0.274 233 K C 0.507 177.043 176.600 -0.106 0.000 1.090 233 K CA -0.336 55.901 56.287 -0.084 0.000 0.925 233 K CB 0.406 32.887 32.500 -0.032 0.000 1.225 233 K HN 0.317 nan 8.250 nan 0.000 0.458 234 C N 1.118 120.338 119.300 -0.134 0.000 7.995 234 C HA -0.150 4.315 4.460 0.009 0.000 0.278 234 C C 1.526 176.482 174.990 -0.057 0.000 1.157 234 C CA 0.522 59.503 59.018 -0.062 0.000 2.025 234 C CB -0.587 27.145 27.740 -0.014 0.000 1.684 234 C HN 0.725 nan 8.230 nan 0.000 0.262 235 Y N 0.746 120.991 120.300 -0.091 0.000 2.532 235 Y HA 0.235 4.789 4.550 0.008 0.000 0.283 235 Y C 1.025 176.868 175.900 -0.095 0.000 1.181 235 Y CA 0.137 58.190 58.100 -0.078 0.000 1.256 235 Y CB -0.796 37.621 38.460 -0.072 0.000 1.112 235 Y HN 0.482 nan 8.280 nan 0.000 0.521 236 Q N 1.258 121.050 119.800 -0.013 0.000 2.262 236 Q HA 0.113 4.458 4.340 0.009 0.000 0.272 236 Q C -0.284 175.677 176.000 -0.065 0.000 1.076 236 Q CA -0.059 55.718 55.803 -0.043 0.000 0.905 236 Q CB 0.468 29.199 28.738 -0.013 0.000 1.182 236 Q HN 0.318 nan 8.270 nan 0.000 0.390 237 L N 6.971 128.105 121.223 -0.148 0.000 2.540 237 L HA 0.068 4.413 4.340 0.009 0.000 0.276 237 L C -1.794 175.096 176.870 0.034 0.000 1.212 237 L CA -1.442 53.295 54.840 -0.170 0.000 0.893 237 L CB -0.171 41.543 42.059 -0.576 0.000 1.138 237 L HN 0.417 nan 8.230 nan 0.000 0.491 238 P HA 0.103 nan 4.420 nan 0.000 0.268 238 P C -2.264 175.246 177.300 0.351 0.000 1.205 238 P CA -1.487 61.715 63.100 0.170 0.000 0.771 238 P CB 0.315 32.081 31.700 0.110 0.000 0.858 239 P HA -0.177 nan 4.420 nan 0.000 0.217 239 P C 1.278 178.740 177.300 0.270 0.000 1.148 239 P CA 2.048 65.364 63.100 0.361 0.000 0.828 239 P CB -0.359 31.490 31.700 0.248 0.000 0.783 240 A N -0.585 122.354 122.820 0.199 0.000 2.208 240 A HA 0.221 4.546 4.320 0.009 0.000 0.209 240 A C 1.721 179.412 177.584 0.177 0.000 1.161 240 A CA 0.601 52.725 52.037 0.144 0.000 0.782 240 A CB -1.215 17.843 19.000 0.095 0.000 0.816 240 A HN 0.237 nan 8.150 nan 0.000 0.477 241 G N -0.013 108.935 108.800 0.248 0.000 3.003 241 G HA2 0.147 4.112 3.960 0.009 0.000 0.266 241 G HA3 0.147 4.112 3.960 0.009 0.000 0.266 241 G C 0.884 175.948 174.900 0.274 0.000 0.755 241 G CA -0.030 45.204 45.100 0.223 0.000 2.061 241 G HN 0.512 nan 8.290 nan 0.000 0.599 242 R N 0.819 121.448 120.500 0.215 0.000 2.090 242 R HA -0.046 4.300 4.340 0.009 0.000 0.228 242 R C 2.564 178.953 176.300 0.148 0.000 1.110 242 R CA 1.444 57.667 56.100 0.205 0.000 0.973 242 R CB -0.392 29.991 30.300 0.139 0.000 0.869 242 R HN 0.446 nan 8.270 nan 0.000 0.440 243 G N 1.479 110.343 108.800 0.107 0.000 2.459 243 G HA2 -0.255 3.711 3.960 0.009 0.000 0.217 243 G HA3 -0.255 3.711 3.960 0.009 0.000 0.217 243 G C 1.512 176.453 174.900 0.068 0.000 1.183 243 G CA 0.765 45.911 45.100 0.076 0.000 0.776 243 G HN 0.240 nan 8.290 nan 0.000 0.552 244 L N 0.804 122.066 121.223 0.064 0.000 2.042 244 L HA -0.095 4.250 4.340 0.009 0.000 0.210 244 L C 3.445 180.328 176.870 0.022 0.000 1.076 244 L CA 1.122 55.983 54.840 0.035 0.000 0.749 244 L CB -0.452 41.617 42.059 0.017 0.000 0.893 244 L HN 0.310 nan 8.230 nan 0.000 0.432 245 A N 0.073 122.923 122.820 0.050 0.000 1.908 245 A HA -0.234 4.091 4.320 0.009 0.000 0.218 245 A C 2.392 180.015 177.584 0.066 0.000 1.181 245 A CA 1.739 53.800 52.037 0.041 0.000 0.627 245 A CB -0.505 18.633 19.000 0.230 0.000 0.818 245 A HN 0.333 nan 8.150 nan 0.000 0.445 246 R N -0.950 119.601 120.500 0.085 0.000 2.092 246 R HA -0.053 4.293 4.340 0.009 0.000 0.231 246 R C 2.474 178.801 176.300 0.045 0.000 1.119 246 R CA 1.490 57.631 56.100 0.069 0.000 0.970 246 R CB -0.233 30.107 30.300 0.068 0.000 0.864 246 R HN 0.497 nan 8.270 nan 0.000 0.440 247 R N 0.014 120.536 120.500 0.037 0.000 2.092 247 R HA -0.012 4.333 4.340 0.009 0.000 0.231 247 R C 2.288 178.599 176.300 0.019 0.000 1.119 247 R CA 1.217 57.333 56.100 0.027 0.000 0.970 247 R CB -0.255 30.061 30.300 0.026 0.000 0.864 247 R HN 0.181 nan 8.270 nan 0.000 0.440 248 A N 1.104 123.931 122.820 0.012 0.000 1.972 248 A HA -0.122 4.203 4.320 0.009 0.000 0.219 248 A C 2.112 179.700 177.584 0.007 0.000 1.169 248 A CA 1.138 53.176 52.037 0.002 0.000 0.635 248 A CB -0.426 18.559 19.000 -0.024 0.000 0.810 248 A HN 0.164 nan 8.150 nan 0.000 0.446 249 L N -0.859 120.374 121.223 0.017 0.000 2.027 249 L HA -0.183 4.162 4.340 0.009 0.000 0.206 249 L C 2.541 179.421 176.870 0.017 0.000 1.074 249 L CA 1.679 56.532 54.840 0.022 0.000 0.745 249 L CB -0.547 41.534 42.059 0.037 0.000 0.898 249 L HN 0.419 nan 8.230 nan 0.000 0.433 250 E N -0.412 119.799 120.200 0.018 0.000 2.153 250 E HA -0.238 4.117 4.350 0.009 0.000 0.194 250 E C 2.197 178.802 176.600 0.007 0.000 0.988 250 E CA 0.803 57.211 56.400 0.014 0.000 0.811 250 E CB -0.074 29.636 29.700 0.017 0.000 0.746 250 E HN 0.320 nan 8.360 nan 0.000 0.466 251 R N 1.143 121.647 120.500 0.007 0.000 2.061 251 R HA -0.166 4.180 4.340 0.009 0.000 0.230 251 R C 1.431 177.729 176.300 -0.004 0.000 1.140 251 R CA 2.007 58.109 56.100 0.003 0.000 0.940 251 R CB -0.101 30.202 30.300 0.005 0.000 0.839 251 R HN 0.023 nan 8.270 nan 0.000 0.429 252 D N 0.546 120.944 120.400 -0.003 0.000 2.123 252 D HA -0.230 4.416 4.640 0.009 0.000 0.196 252 D C 1.866 178.156 176.300 -0.016 0.000 0.992 252 D CA 1.553 55.548 54.000 -0.008 0.000 0.833 252 D CB -0.239 40.562 40.800 0.001 0.000 0.954 252 D HN 0.313 nan 8.370 nan 0.000 0.455 253 M N 0.168 119.761 119.600 -0.011 0.000 2.117 253 M HA -0.174 4.311 4.480 0.009 0.000 0.262 253 M C 2.101 178.388 176.300 -0.022 0.000 1.065 253 M CA 1.306 56.594 55.300 -0.019 0.000 1.114 253 M CB 0.028 32.623 32.600 -0.008 0.000 1.361 253 M HN -0.044 nan 8.290 nan 0.000 0.408 254 S N 0.058 115.750 115.700 -0.014 0.000 2.447 254 S HA -0.113 4.362 4.470 0.009 0.000 0.233 254 S C 1.300 175.890 174.600 -0.018 0.000 1.006 254 S CA 1.201 59.393 58.200 -0.013 0.000 0.957 254 S CB -0.338 62.858 63.200 -0.006 0.000 0.773 254 S HN 0.628 nan 8.310 nan 0.000 0.507 255 E N -0.472 119.716 120.200 -0.021 0.000 2.479 255 E HA 0.249 4.605 4.350 0.009 0.000 0.193 255 E C 1.203 177.783 176.600 -0.034 0.000 1.049 255 E CA 0.356 56.742 56.400 -0.024 0.000 0.870 255 E CB 0.216 29.903 29.700 -0.023 0.000 0.944 255 E HN 0.642 nan 8.360 nan 0.000 0.492 256 G N 1.061 109.835 108.800 -0.043 0.000 2.255 256 G HA2 -0.213 3.752 3.960 0.009 0.000 0.196 256 G HA3 -0.213 3.752 3.960 0.009 0.000 0.196 256 G C 0.459 175.300 174.900 -0.099 0.000 0.998 256 G CA -0.296 44.767 45.100 -0.062 0.000 0.656 256 G HN 0.402 nan 8.290 nan 0.000 0.490 257 A N 0.720 123.486 122.820 -0.090 0.000 2.567 257 A HA 0.448 4.773 4.320 0.009 0.000 0.240 257 A C 1.070 178.525 177.584 -0.216 0.000 1.053 257 A CA 1.194 53.154 52.037 -0.128 0.000 0.755 257 A CB 0.182 19.144 19.000 -0.064 0.000 0.978 257 A HN 0.272 nan 8.150 nan 0.000 0.507 258 D N 1.387 121.517 120.400 -0.451 0.000 2.354 258 D HA 0.216 4.861 4.640 0.009 0.000 0.209 258 D C 0.785 176.835 176.300 -0.416 0.000 1.015 258 D CA 1.418 55.017 54.000 -0.669 0.000 0.867 258 D CB 0.599 40.530 40.800 -1.449 0.000 0.933 258 D HN 0.738 nan 8.370 nan 0.000 0.520 259 G N 0.916 109.613 108.800 -0.172 0.000 2.673 259 G HA2 0.496 4.462 3.960 0.009 0.000 0.292 259 G HA3 0.496 4.462 3.960 0.009 0.000 0.292 259 G C -1.484 173.491 174.900 0.125 0.000 1.450 259 G CA -0.766 44.467 45.100 0.222 0.000 0.837 259 G HN 0.077 nan 8.290 nan 0.000 0.505 260 I N -1.451 119.169 120.570 0.083 0.000 2.740 260 I HA 0.860 5.036 4.170 0.009 0.000 0.303 260 I C -1.027 175.087 176.117 -0.004 0.000 1.044 260 I CA -1.394 59.927 61.300 0.035 0.000 1.064 260 I CB 2.171 40.188 38.000 0.028 0.000 1.249 260 I HN 0.409 nan 8.210 nan 0.000 0.433 261 I N 5.043 125.580 120.570 -0.054 0.000 2.474 261 I HA 0.523 4.698 4.170 0.009 0.000 0.294 261 I C -0.846 175.250 176.117 -0.034 0.000 1.005 261 I CA -1.041 60.191 61.300 -0.113 0.000 1.113 261 I CB 2.097 39.891 38.000 -0.344 0.000 1.289 261 I HN 0.374 nan 8.210 nan 0.000 0.436 262 V N 6.532 126.450 119.914 0.006 0.000 2.459 262 V HA 0.569 4.694 4.120 0.009 0.000 0.295 262 V C -0.324 175.840 176.094 0.117 0.000 1.029 262 V CA -0.555 61.801 62.300 0.094 0.000 0.874 262 V CB 1.709 33.609 31.823 0.129 0.000 0.985 262 V HN 0.782 nan 8.190 nan 0.000 0.438 263 K N 5.488 125.989 120.400 0.167 0.000 2.569 263 K HA 0.542 4.868 4.320 0.009 0.000 0.259 263 K C -3.299 173.378 176.600 0.128 0.000 0.932 263 K CA -1.487 54.895 56.287 0.159 0.000 0.833 263 K CB 2.961 35.542 32.500 0.135 0.000 1.340 263 K HN 0.301 nan 8.250 nan 0.000 0.429 264 P HA -0.003 nan 4.420 nan 0.000 0.278 264 P C 0.095 177.579 177.300 0.308 0.000 1.270 264 P CA -0.154 63.059 63.100 0.188 0.000 0.800 264 P CB 0.632 32.470 31.700 0.230 0.000 1.142 265 S N -2.185 113.700 115.700 0.309 0.000 2.440 265 S HA -0.038 4.438 4.470 0.009 0.000 0.194 265 S C 1.846 176.687 174.600 0.402 0.000 0.952 265 S CA 0.967 59.299 58.200 0.220 0.000 0.898 265 S CB -1.737 61.353 63.200 -0.184 0.000 0.875 265 S HN 0.339 nan 8.310 nan 0.000 0.581 266 T N 2.383 117.279 114.554 0.570 0.000 2.620 266 T HA -0.087 4.268 4.350 0.009 0.000 0.267 266 T C 1.206 175.989 174.700 0.139 0.000 1.044 266 T CA 1.966 64.324 62.100 0.429 0.000 1.161 266 T CB -0.775 68.368 68.868 0.458 0.000 0.862 266 T HN 0.362 nan 8.240 nan 0.000 0.438 267 F N -0.235 119.752 119.950 0.061 0.000 2.771 267 F HA 0.150 4.683 4.527 0.009 0.000 0.299 267 F C 0.634 175.931 175.800 -0.838 0.000 1.177 267 F CA 0.027 57.855 58.000 -0.286 0.000 1.450 267 F CB -0.418 38.428 39.000 -0.257 0.000 1.114 267 F HN 0.253 nan 8.300 nan 0.000 0.587 268 Y N -1.697 118.650 120.300 0.078 0.000 2.712 268 Y HA 0.275 4.829 4.550 0.007 0.000 0.250 268 Y C 1.275 177.187 175.900 0.019 0.000 1.101 268 Y CA -0.567 57.504 58.100 -0.047 0.000 1.118 268 Y CB -0.408 37.977 38.460 -0.125 0.000 1.203 268 Y HN -0.088 nan 8.280 nan 0.000 0.587 269 L N 0.431 121.693 121.223 0.065 0.000 2.079 269 L HA -0.255 4.090 4.340 0.009 0.000 0.210 269 L C 2.058 178.967 176.870 0.065 0.000 1.081 269 L CA 1.866 56.762 54.840 0.093 0.000 0.752 269 L CB -0.210 41.889 42.059 0.067 0.000 0.896 269 L HN 0.396 nan 8.230 nan 0.000 0.433 270 D N 0.031 120.443 120.400 0.020 0.000 2.264 270 D HA -0.183 4.463 4.640 0.009 0.000 0.208 270 D C 2.020 178.364 176.300 0.074 0.000 0.966 270 D CA 0.961 54.980 54.000 0.030 0.000 0.864 270 D CB -0.155 40.645 40.800 -0.000 0.000 0.933 270 D HN 0.262 nan 8.370 nan 0.000 0.499 271 I N 1.231 121.869 120.570 0.114 0.000 2.353 271 I HA -0.134 4.041 4.170 0.009 0.000 0.248 271 I C 2.552 178.761 176.117 0.154 0.000 1.119 271 I CA 0.707 62.113 61.300 0.177 0.000 1.417 271 I CB -0.720 37.458 38.000 0.296 0.000 1.078 271 I HN 0.052 nan 8.210 nan 0.000 0.421 272 M N -0.398 119.286 119.600 0.140 0.000 2.279 272 M HA -0.160 4.326 4.480 0.009 0.000 0.264 272 M C 2.242 178.593 176.300 0.085 0.000 1.062 272 M CA 1.166 56.532 55.300 0.109 0.000 1.099 272 M CB -0.653 32.010 32.600 0.106 0.000 1.394 272 M HN 0.052 nan 8.290 nan 0.000 0.426 273 R N 1.427 121.975 120.500 0.080 0.000 2.073 273 R HA -0.098 4.247 4.340 0.009 0.000 0.234 273 R C 1.557 177.892 176.300 0.058 0.000 1.134 273 R CA 1.614 57.750 56.100 0.060 0.000 0.952 273 R CB -0.926 29.404 30.300 0.050 0.000 0.850 273 R HN 0.355 nan 8.270 nan 0.000 0.433 274 D N -0.116 120.327 120.400 0.071 0.000 2.117 274 D HA -0.092 4.553 4.640 0.009 0.000 0.197 274 D C 1.628 177.968 176.300 0.066 0.000 0.987 274 D CA 1.611 55.653 54.000 0.069 0.000 0.829 274 D CB -0.117 40.735 40.800 0.088 0.000 0.961 274 D HN 0.266 nan 8.370 nan 0.000 0.460 275 A N 1.012 123.878 122.820 0.076 0.000 1.933 275 A HA -0.171 4.154 4.320 0.009 0.000 0.218 275 A C 2.312 179.926 177.584 0.050 0.000 1.175 275 A CA 2.187 54.263 52.037 0.065 0.000 0.628 275 A CB -0.594 18.451 19.000 0.074 0.000 0.814 275 A HN 0.311 nan 8.150 nan 0.000 0.444 276 S N -0.408 115.321 115.700 0.049 0.000 2.469 276 S HA -0.127 4.349 4.470 0.009 0.000 0.238 276 S C 1.457 176.077 174.600 0.033 0.000 0.998 276 S CA 1.331 59.554 58.200 0.039 0.000 0.957 276 S CB -0.136 63.087 63.200 0.038 0.000 0.764 276 S HN 0.584 nan 8.310 nan 0.000 0.514 277 E N 1.164 121.385 120.200 0.035 0.000 2.132 277 E HA 0.276 4.631 4.350 0.009 0.000 0.193 277 E C 2.065 178.682 176.600 0.028 0.000 0.951 277 E CA 0.349 56.766 56.400 0.029 0.000 0.843 277 E CB -0.355 29.363 29.700 0.030 0.000 0.807 277 E HN 0.517 nan 8.360 nan 0.000 0.467 278 I N 0.712 121.302 120.570 0.032 0.000 2.142 278 I HA -0.239 3.936 4.170 0.009 0.000 0.240 278 I C 1.316 177.447 176.117 0.025 0.000 1.078 278 I CA 0.954 62.272 61.300 0.030 0.000 1.343 278 I CB -0.041 37.980 38.000 0.036 0.000 1.046 278 I HN 0.005 nan 8.210 nan 0.000 0.405 279 C N 2.175 121.492 119.300 0.028 0.000 2.306 279 C HA 0.124 4.590 4.460 0.009 0.000 0.341 279 C C 2.079 177.083 174.990 0.024 0.000 1.381 279 C CA -0.947 58.086 59.018 0.024 0.000 1.784 279 C CB -1.888 25.869 27.740 0.027 0.000 2.555 279 C HN 0.463 nan 8.230 nan 0.000 0.565 280 K N 0.317 120.730 120.400 0.022 0.000 2.360 280 K HA -0.161 4.164 4.320 0.009 0.000 0.201 280 K C 0.460 177.071 176.600 0.018 0.000 1.046 280 K CA 1.515 57.813 56.287 0.020 0.000 0.940 280 K CB -0.040 32.470 32.500 0.017 0.000 0.748 280 K HN 0.420 nan 8.250 nan 0.000 0.465 281 D N 0.664 121.074 120.400 0.017 0.000 2.369 281 D HA 0.185 4.831 4.640 0.009 0.000 0.211 281 D C 0.207 176.521 176.300 0.023 0.000 1.077 281 D CA 0.139 54.149 54.000 0.016 0.000 0.842 281 D CB 0.426 41.232 40.800 0.011 0.000 0.947 281 D HN 0.184 nan 8.370 nan 0.000 0.509 282 L N 1.306 122.545 121.223 0.028 0.000 2.334 282 L HA 0.406 4.752 4.340 0.009 0.000 0.273 282 L C -2.388 174.518 176.870 0.060 0.000 1.013 282 L CA -2.093 52.774 54.840 0.046 0.000 0.816 282 L CB 1.737 43.816 42.059 0.032 0.000 1.278 282 L HN -0.408 nan 8.230 nan 0.000 0.431 283 P HA 0.163 nan 4.420 nan 0.000 0.264 283 P C -0.771 176.562 177.300 0.056 0.000 1.193 283 P CA 0.397 63.537 63.100 0.068 0.000 0.763 283 P CB 0.464 32.218 31.700 0.089 0.000 0.810 284 I N 3.278 123.860 120.570 0.020 0.000 2.354 284 I HA 0.292 4.467 4.170 0.009 0.000 0.292 284 I C 0.147 176.247 176.117 -0.027 0.000 0.989 284 I CA -0.574 60.731 61.300 0.010 0.000 1.188 284 I CB 1.312 39.324 38.000 0.020 0.000 1.342 284 I HN 0.332 nan 8.210 nan 0.000 0.457 285 C N 6.244 125.513 119.300 -0.050 0.000 2.417 285 C HA 0.876 5.341 4.460 0.009 0.000 0.324 285 C C 0.306 175.218 174.990 -0.130 0.000 1.240 285 C CA -0.273 58.679 59.018 -0.110 0.000 1.632 285 C CB 0.445 28.101 27.740 -0.141 0.000 2.241 285 C HN 0.852 nan 8.230 nan 0.000 0.499 286 A N 4.748 127.442 122.820 -0.211 0.000 2.312 286 A HA 0.609 4.935 4.320 0.009 0.000 0.326 286 A C -1.297 176.103 177.584 -0.306 0.000 1.172 286 A CA -0.364 51.489 52.037 -0.307 0.000 0.821 286 A CB 0.486 19.111 19.000 -0.626 0.000 1.166 286 A HN 1.035 nan 8.150 nan 0.000 0.493 287 Y N 2.710 122.844 120.300 -0.276 0.000 2.402 287 Y HA 0.227 4.782 4.550 0.008 0.000 0.332 287 Y C 0.442 176.311 175.900 -0.051 0.000 0.960 287 Y CA -0.509 57.499 58.100 -0.153 0.000 1.228 287 Y CB 0.539 38.965 38.460 -0.056 0.000 1.120 287 Y HN 0.829 nan 8.280 nan 0.000 0.491 288 H N 7.276 126.447 119.070 0.168 0.000 3.216 288 H HA 0.137 4.698 4.556 0.009 0.000 0.263 288 H C 0.058 175.747 175.328 0.601 0.000 1.601 288 H CA -0.358 55.885 56.048 0.325 0.000 1.509 288 H CB -0.151 29.828 29.762 0.363 0.000 1.759 288 H HN 0.661 nan 8.280 nan 0.000 0.533 289 V N 2.678 122.822 119.914 0.384 0.000 3.230 289 V HA -0.146 3.980 4.120 0.009 0.000 0.302 289 V C 1.603 177.927 176.094 0.383 0.000 1.158 289 V CA 0.658 63.143 62.300 0.309 0.000 1.279 289 V CB 0.813 32.693 31.823 0.096 0.000 0.983 289 V HN 0.793 nan 8.190 nan 0.000 0.506 290 S N 2.389 118.348 115.700 0.433 0.000 2.402 290 S HA -0.115 4.360 4.470 0.009 0.000 0.233 290 S C 1.804 176.514 174.600 0.183 0.000 1.030 290 S CA 1.597 59.936 58.200 0.231 0.000 1.003 290 S CB -1.228 62.043 63.200 0.118 0.000 0.813 290 S HN 1.643 nan 8.310 nan 0.000 0.477 291 G N 0.797 109.656 108.800 0.099 0.000 2.430 291 G HA2 0.007 3.972 3.960 0.009 0.000 0.216 291 G HA3 0.007 3.972 3.960 0.009 0.000 0.216 291 G C 1.381 176.292 174.900 0.018 0.000 1.146 291 G CA 0.541 45.649 45.100 0.013 0.000 0.793 291 G HN 0.645 nan 8.290 nan 0.000 0.537 292 E N -0.671 119.537 120.200 0.014 0.000 2.072 292 E HA -0.099 4.256 4.350 0.009 0.000 0.190 292 E C 2.002 178.683 176.600 0.135 0.000 0.982 292 E CA 0.854 57.289 56.400 0.059 0.000 0.803 292 E CB -0.256 29.448 29.700 0.006 0.000 0.755 292 E HN 0.614 nan 8.360 nan 0.000 0.453 293 Y N 0.837 121.106 120.300 -0.052 0.000 2.242 293 Y HA -0.101 4.454 4.550 0.009 0.000 0.291 293 Y C 2.089 178.182 175.900 0.322 0.000 1.137 293 Y CA 1.237 59.519 58.100 0.304 0.000 1.181 293 Y CB -0.103 38.635 38.460 0.462 0.000 0.989 293 Y HN -0.024 nan 8.280 nan 0.000 0.527 294 A N 0.718 123.561 122.820 0.039 0.000 2.066 294 A HA -0.117 4.209 4.320 0.009 0.000 0.218 294 A C 2.363 179.951 177.584 0.007 0.000 1.157 294 A CA 1.375 53.350 52.037 -0.102 0.000 0.670 294 A CB -0.787 18.191 19.000 -0.037 0.000 0.804 294 A HN 0.709 nan 8.150 nan 0.000 0.453 295 M N -0.585 119.059 119.600 0.075 0.000 2.236 295 M HA 0.017 4.502 4.480 0.009 0.000 0.266 295 M C 1.634 178.013 176.300 0.131 0.000 1.070 295 M CA 1.341 56.702 55.300 0.102 0.000 1.137 295 M CB -0.205 32.476 32.600 0.135 0.000 1.378 295 M HN 0.373 nan 8.290 nan 0.000 0.426 296 L N -0.827 120.504 121.223 0.181 0.000 2.056 296 L HA -0.236 4.109 4.340 0.009 0.000 0.207 296 L C 2.631 179.535 176.870 0.057 0.000 1.078 296 L CA 1.155 56.090 54.840 0.159 0.000 0.749 296 L CB -1.416 40.798 42.059 0.259 0.000 0.901 296 L HN 0.445 nan 8.230 nan 0.000 0.433 297 H N -0.149 118.897 119.070 -0.041 0.000 2.321 297 H HA -0.133 4.428 4.556 0.009 0.000 0.300 297 H C 2.260 177.572 175.328 -0.027 0.000 1.087 297 H CA 1.549 57.556 56.048 -0.068 0.000 1.319 297 H CB 0.171 29.819 29.762 -0.191 0.000 1.379 297 H HN 0.357 nan 8.280 nan 0.000 0.501 298 A N 1.342 124.221 122.820 0.099 0.000 1.841 298 A HA -0.185 4.141 4.320 0.009 0.000 0.216 298 A C 2.723 180.335 177.584 0.046 0.000 1.199 298 A CA 2.141 54.214 52.037 0.059 0.000 0.621 298 A CB -1.146 17.881 19.000 0.045 0.000 0.835 298 A HN 0.461 nan 8.150 nan 0.000 0.445 299 A N -0.362 122.487 122.820 0.048 0.000 1.917 299 A HA 0.065 4.391 4.320 0.009 0.000 0.219 299 A C 2.519 180.115 177.584 0.022 0.000 1.182 299 A CA 2.550 54.609 52.037 0.038 0.000 0.633 299 A CB -1.111 17.919 19.000 0.050 0.000 0.819 299 A HN 1.215 nan 8.150 nan 0.000 0.448 300 A N -0.493 122.334 122.820 0.011 0.000 1.902 300 A HA -0.168 4.157 4.320 0.009 0.000 0.217 300 A C 1.899 179.484 177.584 0.002 0.000 1.181 300 A CA 1.789 53.819 52.037 -0.011 0.000 0.623 300 A CB -0.532 18.435 19.000 -0.056 0.000 0.818 300 A HN 0.626 nan 8.150 nan 0.000 0.443 301 E N -0.501 119.710 120.200 0.019 0.000 2.058 301 E HA -0.222 4.134 4.350 0.009 0.000 0.194 301 E C 1.892 178.504 176.600 0.020 0.000 0.997 301 E CA 1.672 58.089 56.400 0.028 0.000 0.801 301 E CB -0.109 29.616 29.700 0.042 0.000 0.746 301 E HN 0.645 nan 8.360 nan 0.000 0.450 302 K N -0.114 120.297 120.400 0.019 0.000 2.551 302 K HA -0.006 4.319 4.320 0.009 0.000 0.192 302 K C 0.553 177.158 176.600 0.010 0.000 1.027 302 K CA 0.745 57.040 56.287 0.015 0.000 1.059 302 K CB -0.005 32.505 32.500 0.016 0.000 0.831 302 K HN 0.205 nan 8.250 nan 0.000 0.508 303 G N 0.420 109.224 108.800 0.007 0.000 2.273 303 G HA2 -0.222 3.743 3.960 0.009 0.000 0.280 303 G HA3 -0.222 3.743 3.960 0.009 0.000 0.280 303 G C 0.458 175.358 174.900 -0.000 0.000 1.047 303 G CA 0.329 45.430 45.100 0.001 0.000 0.869 303 G HN 0.220 nan 8.290 nan 0.000 0.502 304 V N -1.028 118.888 119.914 0.004 0.000 3.052 304 V HA 0.290 4.416 4.120 0.009 0.000 0.254 304 V C 1.399 177.494 176.094 0.001 0.000 1.100 304 V CA 1.707 64.011 62.300 0.006 0.000 1.112 304 V CB 0.266 32.098 31.823 0.015 0.000 0.738 304 V HN 1.357 nan 8.190 nan 0.000 0.469 305 V N -3.053 116.859 119.914 -0.003 0.000 3.147 305 V HA 0.574 4.699 4.120 0.009 0.000 0.299 305 V C -1.472 174.607 176.094 -0.025 0.000 1.302 305 V CA -1.311 60.982 62.300 -0.011 0.000 1.015 305 V CB 2.085 33.909 31.823 0.001 0.000 1.086 305 V HN 0.133 nan 8.190 nan 0.000 0.437 306 D N 1.520 121.896 120.400 -0.041 0.000 2.308 306 D HA 0.360 5.006 4.640 0.009 0.000 0.251 306 D C 0.806 177.062 176.300 -0.074 0.000 1.127 306 D CA -0.342 53.622 54.000 -0.060 0.000 0.876 306 D CB 1.664 42.415 40.800 -0.082 0.000 1.176 306 D HN 0.663 nan 8.370 nan 0.000 0.446 307 L N 5.009 126.187 121.223 -0.075 0.000 1.971 307 L HA -0.158 4.187 4.340 0.009 0.000 0.215 307 L C 2.071 178.864 176.870 -0.128 0.000 1.072 307 L CA 2.005 56.796 54.840 -0.082 0.000 0.758 307 L CB -0.837 41.169 42.059 -0.088 0.000 0.889 307 L HN 0.663 nan 8.230 nan 0.000 0.433 308 K N -1.854 118.400 120.400 -0.243 0.000 2.152 308 K HA -0.165 4.161 4.320 0.009 0.000 0.206 308 K C 1.697 178.031 176.600 -0.444 0.000 1.048 308 K CA 1.834 57.712 56.287 -0.682 0.000 0.933 308 K CB -0.055 31.954 32.500 -0.819 0.000 0.721 308 K HN 0.478 nan 8.250 nan 0.000 0.447 309 T N 1.119 115.532 114.554 -0.234 0.000 2.770 309 T HA -0.080 4.275 4.350 0.009 0.000 0.258 309 T C 1.674 176.353 174.700 -0.035 0.000 1.039 309 T CA 0.898 62.921 62.100 -0.129 0.000 1.143 309 T CB -0.146 68.649 68.868 -0.122 0.000 0.866 309 T HN 0.130 nan 8.240 nan 0.000 0.428 310 I N 1.818 122.366 120.570 -0.037 0.000 2.567 310 I HA -0.002 4.174 4.170 0.009 0.000 0.257 310 I C 2.349 178.487 176.117 0.035 0.000 1.184 310 I CA 0.186 61.492 61.300 0.011 0.000 1.451 310 I CB -0.695 37.321 38.000 0.027 0.000 1.089 310 I HN 0.188 nan 8.210 nan 0.000 0.441 311 A N -0.507 122.308 122.820 -0.008 0.000 1.897 311 A HA -0.147 4.178 4.320 0.009 0.000 0.215 311 A C 2.187 179.782 177.584 0.018 0.000 1.181 311 A CA 1.359 53.375 52.037 -0.035 0.000 0.620 311 A CB -1.090 17.840 19.000 -0.116 0.000 0.821 311 A HN 0.376 nan 8.150 nan 0.000 0.443 312 F N -0.016 119.933 119.950 -0.003 0.000 2.113 312 F HA -0.120 4.412 4.527 0.008 0.000 0.297 312 F C 2.414 178.226 175.800 0.020 0.000 1.103 312 F CA 1.871 59.934 58.000 0.104 0.000 1.248 312 F CB -0.144 38.832 39.000 -0.039 0.000 0.999 312 F HN 0.393 nan 8.300 nan 0.000 0.475 313 E N 0.255 120.543 120.200 0.147 0.000 2.051 313 E HA -0.238 4.118 4.350 0.009 0.000 0.192 313 E C 2.317 178.891 176.600 -0.043 0.000 0.991 313 E CA 1.846 58.271 56.400 0.042 0.000 0.799 313 E CB -0.145 29.564 29.700 0.015 0.000 0.748 313 E HN 0.397 nan 8.360 nan 0.000 0.449 314 S N -0.213 115.452 115.700 -0.057 0.000 2.348 314 S HA -0.221 4.254 4.470 0.009 0.000 0.221 314 S C 1.929 176.119 174.600 -0.682 0.000 1.033 314 S CA 1.450 59.530 58.200 -0.200 0.000 1.010 314 S CB -0.711 62.489 63.200 -0.001 0.000 0.891 314 S HN 0.376 nan 8.310 nan 0.000 0.442 315 H N 1.468 120.093 119.070 -0.741 0.000 2.353 315 H HA 0.124 4.686 4.556 0.009 0.000 0.300 315 H C 2.410 177.393 175.328 -0.575 0.000 1.090 315 H CA 1.771 57.251 56.048 -0.946 0.000 1.327 315 H CB -0.605 28.838 29.762 -0.532 0.000 1.383 315 H HN 0.548 nan 8.280 nan 0.000 0.508 316 Q N -0.552 119.155 119.800 -0.155 0.000 2.291 316 Q HA -0.066 4.279 4.340 0.009 0.000 0.205 316 Q C 2.414 178.358 176.000 -0.093 0.000 0.970 316 Q CA 0.899 56.670 55.803 -0.054 0.000 0.876 316 Q CB -0.050 28.712 28.738 0.040 0.000 0.935 316 Q HN 0.582 nan 8.270 nan 0.000 0.455 317 G N -0.048 108.627 108.800 -0.209 0.000 2.422 317 G HA2 -0.227 3.738 3.960 0.009 0.000 0.218 317 G HA3 -0.227 3.738 3.960 0.009 0.000 0.218 317 G C 1.057 175.953 174.900 -0.007 0.000 1.146 317 G CA 0.443 45.464 45.100 -0.132 0.000 0.769 317 G HN 0.324 nan 8.290 nan 0.000 0.547 318 F N 0.650 120.597 119.950 -0.005 0.000 2.075 318 F HA -0.035 4.496 4.527 0.008 0.000 0.297 318 F C 2.679 178.466 175.800 -0.022 0.000 1.113 318 F CA 0.341 58.324 58.000 -0.027 0.000 1.218 318 F CB -0.353 38.586 39.000 -0.102 0.000 0.984 318 F HN 0.009 nan 8.300 nan 0.000 0.472 319 L N 0.151 121.461 121.223 0.145 0.000 2.042 319 L HA -0.246 4.099 4.340 0.009 0.000 0.210 319 L C 2.615 179.520 176.870 0.058 0.000 1.076 319 L CA 1.508 56.393 54.840 0.074 0.000 0.749 319 L CB -0.817 41.266 42.059 0.041 0.000 0.893 319 L HN 0.182 nan 8.230 nan 0.000 0.432 320 R N 0.733 121.262 120.500 0.048 0.000 2.075 320 R HA -0.121 4.224 4.340 0.009 0.000 0.232 320 R C 2.227 178.554 176.300 0.046 0.000 1.126 320 R CA 1.312 57.434 56.100 0.036 0.000 0.963 320 R CB -0.181 30.130 30.300 0.018 0.000 0.858 320 R HN 0.312 nan 8.270 nan 0.000 0.435 321 A N -0.636 122.226 122.820 0.070 0.000 2.172 321 A HA 0.094 4.419 4.320 0.009 0.000 0.216 321 A C 1.484 179.109 177.584 0.067 0.000 1.154 321 A CA 1.334 53.416 52.037 0.074 0.000 0.701 321 A CB -0.198 18.867 19.000 0.108 0.000 0.789 321 A HN 0.661 nan 8.150 nan 0.000 0.465 322 G N -2.797 106.041 108.800 0.063 0.000 2.421 322 G HA2 0.225 4.190 3.960 0.009 0.000 0.188 322 G HA3 0.225 4.190 3.960 0.009 0.000 0.188 322 G C 0.424 175.350 174.900 0.043 0.000 1.001 322 G CA 0.034 45.163 45.100 0.048 0.000 0.693 322 G HN 1.408 nan 8.290 nan 0.000 0.479 323 A N 0.639 123.493 122.820 0.055 0.000 2.407 323 A HA 0.683 5.009 4.320 0.009 0.000 0.248 323 A C 1.258 178.852 177.584 0.017 0.000 1.082 323 A CA 1.021 53.076 52.037 0.031 0.000 0.785 323 A CB 0.209 19.227 19.000 0.030 0.000 1.020 323 A HN 1.208 nan 8.150 nan 0.000 0.489 324 R N 0.922 121.414 120.500 -0.014 0.000 2.531 324 R HA 0.463 4.808 4.340 0.009 0.000 0.316 324 R C -0.951 175.310 176.300 -0.065 0.000 0.955 324 R CA -0.142 55.940 56.100 -0.030 0.000 1.120 324 R CB -0.039 30.244 30.300 -0.027 0.000 1.361 324 R HN 0.486 nan 8.270 nan 0.000 0.534 325 L N 1.487 122.660 121.223 -0.083 0.000 2.409 325 L HA 0.631 4.977 4.340 0.009 0.000 0.262 325 L C -0.965 175.814 176.870 -0.153 0.000 0.992 325 L CA -1.230 53.532 54.840 -0.129 0.000 0.817 325 L CB 2.753 44.717 42.059 -0.157 0.000 1.350 325 L HN 0.019 nan 8.230 nan 0.000 0.411 326 I N 2.934 123.395 120.570 -0.180 0.000 2.548 326 I HA 0.377 4.552 4.170 0.009 0.000 0.287 326 I C -0.790 175.170 176.117 -0.263 0.000 1.103 326 I CA -0.296 60.863 61.300 -0.235 0.000 1.049 326 I CB 2.490 40.378 38.000 -0.187 0.000 1.232 326 I HN 0.401 nan 8.210 nan 0.000 0.429 327 I N 5.108 125.455 120.570 -0.372 0.000 2.312 327 I HA 0.377 4.552 4.170 0.009 0.000 0.291 327 I C 0.171 176.022 176.117 -0.443 0.000 1.031 327 I CA 0.145 61.145 61.300 -0.500 0.000 1.293 327 I CB 1.424 38.870 38.000 -0.923 0.000 1.403 327 I HN 0.558 nan 8.210 nan 0.000 0.484 328 T N 4.128 118.532 114.554 -0.251 0.000 2.889 328 T HA 0.354 4.709 4.350 0.009 0.000 0.315 328 T C 0.185 174.848 174.700 -0.061 0.000 1.291 328 T CA -0.371 61.693 62.100 -0.060 0.000 1.028 328 T CB 0.834 69.883 68.868 0.301 0.000 1.235 328 T HN 0.383 nan 8.240 nan 0.000 0.491 329 Y N 2.539 122.958 120.300 0.198 0.000 2.578 329 Y HA 0.301 4.856 4.550 0.009 0.000 0.297 329 Y C 1.817 177.702 175.900 -0.026 0.000 1.176 329 Y CA 0.243 58.367 58.100 0.040 0.000 1.315 329 Y CB -0.005 38.097 38.460 -0.596 0.000 1.031 329 Y HN 0.422 nan 8.280 nan 0.000 0.524 330 L N -0.951 120.416 121.223 0.240 0.000 2.592 330 L HA 0.134 4.479 4.340 0.009 0.000 0.227 330 L C 2.347 179.279 176.870 0.104 0.000 1.127 330 L CA 0.165 55.154 54.840 0.247 0.000 0.884 330 L CB -0.245 42.072 42.059 0.430 0.000 1.065 330 L HN 0.233 nan 8.230 nan 0.000 0.457 331 A N 1.386 124.223 122.820 0.029 0.000 1.903 331 A HA -0.179 4.146 4.320 0.009 0.000 0.219 331 A C -0.200 177.201 177.584 -0.306 0.000 1.191 331 A CA 1.921 53.889 52.037 -0.115 0.000 0.638 331 A CB -1.696 17.199 19.000 -0.176 0.000 0.823 331 A HN 0.279 nan 8.150 nan 0.000 0.451 332 P HA -0.153 nan 4.420 nan 0.000 0.215 332 P C 1.065 178.109 177.300 -0.426 0.000 1.157 332 P CA 1.684 64.504 63.100 -0.468 0.000 0.874 332 P CB -0.102 31.340 31.700 -0.429 0.000 0.790 333 E N -1.048 118.827 120.200 -0.541 0.000 2.023 333 E HA -0.166 4.189 4.350 0.009 0.000 0.196 333 E C 1.848 177.726 176.600 -1.202 0.000 1.003 333 E CA 1.266 57.018 56.400 -1.080 0.000 0.809 333 E CB -1.130 27.649 29.700 -1.535 0.000 0.755 333 E HN 0.207 nan 8.360 nan 0.000 0.449 334 F N 0.442 119.965 119.950 -0.712 0.000 2.202 334 F HA -0.169 4.364 4.527 0.010 0.000 0.301 334 F C 1.929 177.619 175.800 -0.183 0.000 1.082 334 F CA 0.814 58.636 58.000 -0.296 0.000 1.313 334 F CB -0.168 38.735 39.000 -0.161 0.000 1.024 334 F HN -0.007 nan 8.300 nan 0.000 0.495 335 L N -0.626 120.553 121.223 -0.073 0.000 2.353 335 L HA -0.214 4.131 4.340 0.009 0.000 0.220 335 L C 1.592 178.423 176.870 -0.065 0.000 1.133 335 L CA 0.817 55.620 54.840 -0.062 0.000 0.798 335 L CB -0.419 41.566 42.059 -0.123 0.000 0.922 335 L HN 0.118 nan 8.230 nan 0.000 0.445 336 D N -1.458 118.847 120.400 -0.158 0.000 2.468 336 D HA -0.096 4.550 4.640 0.009 0.000 0.243 336 D C 1.918 178.271 176.300 0.089 0.000 0.994 336 D CA 0.535 54.471 54.000 -0.107 0.000 0.932 336 D CB -0.050 40.597 40.800 -0.255 0.000 1.078 336 D HN 0.144 nan 8.370 nan 0.000 0.473 337 W N 1.899 123.230 121.300 0.051 0.000 2.318 337 W HA -0.076 4.589 4.660 0.008 0.000 0.313 337 W C 2.216 178.879 176.519 0.241 0.000 1.221 337 W CA 0.428 57.866 57.345 0.156 0.000 1.266 337 W CB -1.305 28.274 29.460 0.198 0.000 1.150 337 W HN 0.032 nan 8.180 nan 0.000 0.496 338 L N -0.087 121.422 121.223 0.477 0.000 2.349 338 L HA -0.206 4.139 4.340 0.009 0.000 0.220 338 L C 1.885 178.887 176.870 0.220 0.000 1.130 338 L CA 1.111 56.164 54.840 0.356 0.000 0.791 338 L CB -0.705 41.515 42.059 0.267 0.000 0.918 338 L HN -0.095 nan 8.230 nan 0.000 0.444 339 D N 0.212 120.721 120.400 0.182 0.000 2.197 339 D HA -0.055 4.590 4.640 0.009 0.000 0.212 339 D C 0.623 176.988 176.300 0.108 0.000 0.963 339 D CA 0.426 54.496 54.000 0.117 0.000 0.864 339 D CB 0.033 40.882 40.800 0.082 0.000 1.009 339 D HN 0.314 nan 8.370 nan 0.000 0.479 340 E N 1.708 121.985 120.200 0.128 0.000 2.672 340 E HA 0.033 4.389 4.350 0.009 0.000 0.234 340 E C 0.066 176.703 176.600 0.062 0.000 1.162 340 E CA 0.709 57.164 56.400 0.091 0.000 0.952 340 E CB 0.113 29.874 29.700 0.101 0.000 0.987 340 E HN 0.274 nan 8.360 nan 0.000 0.507 341 E N 1.833 122.061 120.200 0.048 0.000 2.238 341 E HA 0.195 4.550 4.350 0.009 0.000 0.252 341 E C -0.778 175.840 176.600 0.031 0.000 1.317 341 E CA -1.025 55.396 56.400 0.035 0.000 0.921 341 E CB 0.933 30.662 29.700 0.048 0.000 1.626 341 E HN 0.278 nan 8.360 nan 0.000 0.488 342 N N 0.000 118.717 118.700 0.029 0.000 1.763 342 N HA 0.000 4.745 4.740 0.009 0.000 0.220 342 N CA 0.000 53.065 53.050 0.026 0.000 0.885 342 N CB 0.000 38.504 38.487 0.028 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667