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 2v4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN AGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAINPHHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N -0.336 120.034 120.400 -0.050 0.000 2.149 2 D HA -0.068 4.585 4.640 0.022 0.000 0.198 2 D C -0.226 175.827 176.300 -0.411 0.000 0.990 2 D CA 1.749 55.604 54.000 -0.241 0.000 0.839 2 D CB -0.132 40.497 40.800 -0.286 0.000 0.948 2 D HN 0.604 nan 8.370 nan 0.000 0.460 3 Y N 0.668 120.989 120.300 0.035 0.000 2.426 3 Y HA 0.253 4.816 4.550 0.022 0.000 0.325 3 Y C -0.479 175.461 175.900 0.067 0.000 0.989 3 Y CA -1.001 57.128 58.100 0.049 0.000 1.284 3 Y CB 1.084 39.579 38.460 0.058 0.000 1.104 3 Y HN -0.309 nan 8.280 nan 0.000 0.481 4 D N 5.137 125.636 120.400 0.164 0.000 2.422 4 D HA 0.300 4.953 4.640 0.022 0.000 0.227 4 D C -0.231 176.181 176.300 0.187 0.000 1.190 4 D CA 0.318 54.409 54.000 0.151 0.000 0.905 4 D CB 0.738 41.601 40.800 0.105 0.000 1.034 4 D HN 0.473 nan 8.370 nan 0.000 0.507 5 L N 1.493 122.856 121.223 0.233 0.000 2.313 5 L HA 0.534 4.888 4.340 0.022 0.000 0.268 5 L C 0.521 177.591 176.870 0.334 0.000 1.010 5 L CA -0.949 54.053 54.840 0.271 0.000 0.814 5 L CB 1.616 43.897 42.059 0.371 0.000 1.304 5 L HN -0.080 nan 8.230 nan 0.000 0.441 6 K N 1.126 121.729 120.400 0.338 0.000 2.378 6 K HA 0.510 4.844 4.320 0.022 0.000 0.252 6 K C -1.653 175.247 176.600 0.499 0.000 0.931 6 K CA -0.570 55.966 56.287 0.416 0.000 0.794 6 K CB 2.726 35.312 32.500 0.143 0.000 1.181 6 K HN 0.210 nan 8.250 nan 0.000 0.425 7 F N 1.612 121.808 119.950 0.411 0.000 2.500 7 F HA 0.462 5.001 4.527 0.020 0.000 0.349 7 F C -0.107 175.851 175.800 0.263 0.000 1.127 7 F CA -0.985 57.200 58.000 0.309 0.000 0.998 7 F CB 1.220 40.337 39.000 0.196 0.000 1.237 7 F HN 0.605 nan 8.300 nan 0.000 0.439 8 G N 6.717 115.847 108.800 0.549 0.000 2.412 8 G HA2 0.666 4.640 3.960 0.022 0.000 0.318 8 G HA3 0.666 4.640 3.960 0.022 0.000 0.318 8 G C -1.042 174.106 174.900 0.412 0.000 1.146 8 G CA -0.775 44.579 45.100 0.423 0.000 0.882 8 G HN 0.773 nan 8.290 nan 0.000 0.501 9 M N 0.147 119.954 119.600 0.344 0.000 2.643 9 M HA 0.406 4.899 4.480 0.022 0.000 0.276 9 M C -0.824 175.644 176.300 0.279 0.000 1.200 9 M CA -1.048 54.461 55.300 0.350 0.000 0.863 9 M CB 1.669 34.532 32.600 0.438 0.000 1.711 9 M HN 0.245 nan 8.290 nan 0.000 0.492 10 N N 0.653 119.499 118.700 0.244 0.000 2.333 10 N HA 0.183 4.936 4.740 0.022 0.000 0.178 10 N C 0.701 176.394 175.510 0.306 0.000 1.018 10 N CA 1.048 54.242 53.050 0.240 0.000 0.882 10 N CB -0.077 38.488 38.487 0.131 0.000 0.984 10 N HN 0.786 nan 8.380 nan 0.000 0.434 11 A N 0.431 123.395 122.820 0.241 0.000 2.448 11 A HA 0.511 4.844 4.320 0.022 0.000 0.239 11 A C 0.977 178.682 177.584 0.202 0.000 1.080 11 A CA 0.255 52.445 52.037 0.255 0.000 0.779 11 A CB -0.104 18.989 19.000 0.156 0.000 1.026 11 A HN 0.231 nan 8.150 nan 0.000 0.499 12 G N -1.119 107.751 108.800 0.117 0.000 2.557 12 G HA2 0.422 4.395 3.960 0.022 0.000 0.302 12 G HA3 0.422 4.395 3.960 0.022 0.000 0.302 12 G C 0.983 175.742 174.900 -0.235 0.000 1.311 12 G CA 0.447 45.521 45.100 -0.044 0.000 1.030 12 G HN 1.206 nan 8.290 nan 0.000 0.509 13 T N -2.712 111.564 114.554 -0.462 0.000 3.072 13 T HA -0.018 4.346 4.350 0.022 0.000 0.266 13 T C 1.730 176.164 174.700 -0.443 0.000 1.127 13 T CA 1.339 62.896 62.100 -0.905 0.000 1.107 13 T CB 0.052 68.465 68.868 -0.758 0.000 0.910 13 T HN 0.180 nan 8.240 nan 0.000 0.513 14 S N 1.607 117.168 115.700 -0.233 0.000 2.577 14 S HA 0.252 4.736 4.470 0.022 0.000 0.219 14 S C 0.928 175.466 174.600 -0.104 0.000 0.962 14 S CA -0.270 57.848 58.200 -0.136 0.000 0.921 14 S CB -0.061 63.071 63.200 -0.114 0.000 0.789 14 S HN 0.814 nan 8.310 nan 0.000 0.497 15 S N 1.325 116.982 115.700 -0.072 0.000 2.672 15 S HA 0.378 4.862 4.470 0.022 0.000 0.276 15 S C 0.861 175.394 174.600 -0.112 0.000 1.207 15 S CA -0.750 57.404 58.200 -0.076 0.000 1.002 15 S CB 0.677 63.876 63.200 -0.002 0.000 0.998 15 S HN 0.069 nan 8.310 nan 0.000 0.542 16 N N 1.510 120.039 118.700 -0.284 0.000 2.120 16 N HA -0.112 4.642 4.740 0.022 0.000 0.188 16 N C 1.465 176.767 175.510 -0.347 0.000 1.024 16 N CA 1.672 54.464 53.050 -0.430 0.000 0.852 16 N CB -0.712 37.223 38.487 -0.919 0.000 1.003 16 N HN 0.761 nan 8.380 nan 0.000 0.424 17 E N -0.006 120.027 120.200 -0.278 0.000 2.070 17 E HA -0.203 4.161 4.350 0.022 0.000 0.197 17 E C 1.789 178.403 176.600 0.022 0.000 1.004 17 E CA 1.102 57.326 56.400 -0.293 0.000 0.805 17 E CB -0.392 29.169 29.700 -0.231 0.000 0.744 17 E HN 0.486 nan 8.360 nan 0.000 0.451 18 Y N 1.335 121.609 120.300 -0.043 0.000 2.200 18 Y HA -0.173 4.391 4.550 0.023 0.000 0.290 18 Y C 1.752 177.650 175.900 -0.003 0.000 1.137 18 Y CA 1.551 59.643 58.100 -0.014 0.000 1.163 18 Y CB 0.150 38.595 38.460 -0.024 0.000 0.988 18 Y HN -0.125 nan 8.280 nan 0.000 0.518 19 K N -0.201 120.267 120.400 0.113 0.000 2.063 19 K HA -0.196 4.137 4.320 0.022 0.000 0.208 19 K C 2.275 178.981 176.600 0.176 0.000 1.048 19 K CA 1.319 57.670 56.287 0.108 0.000 0.928 19 K CB -0.365 32.187 32.500 0.087 0.000 0.713 19 K HN 0.404 nan 8.250 nan 0.000 0.442 20 A N 1.200 124.118 122.820 0.163 0.000 1.968 20 A HA 0.016 4.350 4.320 0.022 0.000 0.217 20 A C 2.313 180.112 177.584 0.358 0.000 1.169 20 A CA 1.423 53.687 52.037 0.380 0.000 0.638 20 A CB -0.453 18.756 19.000 0.349 0.000 0.812 20 A HN 0.312 nan 8.150 nan 0.000 0.446 21 A N -0.040 122.886 122.820 0.176 0.000 1.930 21 A HA -0.150 4.183 4.320 0.022 0.000 0.217 21 A C 1.890 179.429 177.584 -0.075 0.000 1.175 21 A CA 1.577 53.583 52.037 -0.052 0.000 0.627 21 A CB -0.451 18.161 19.000 -0.647 0.000 0.815 21 A HN 0.622 nan 8.150 nan 0.000 0.443 22 E N -0.907 119.181 120.200 -0.187 0.000 2.077 22 E HA -0.213 4.150 4.350 0.022 0.000 0.193 22 E C 2.049 178.626 176.600 -0.039 0.000 0.989 22 E CA 1.376 57.673 56.400 -0.172 0.000 0.800 22 E CB -0.261 29.329 29.700 -0.182 0.000 0.746 22 E HN 0.759 nan 8.360 nan 0.000 0.452 23 M N 0.421 120.045 119.600 0.040 0.000 2.080 23 M HA -0.201 4.292 4.480 0.022 0.000 0.260 23 M C 2.173 178.520 176.300 0.079 0.000 1.068 23 M CA 1.505 56.818 55.300 0.021 0.000 1.109 23 M CB -0.193 32.404 32.600 -0.004 0.000 1.342 23 M HN 0.118 nan 8.290 nan 0.000 0.405 24 F N 1.318 121.278 119.950 0.018 0.000 2.065 24 F HA -0.191 4.349 4.527 0.022 0.000 0.298 24 F C 2.286 178.064 175.800 -0.036 0.000 1.112 24 F CA 1.995 60.003 58.000 0.014 0.000 1.212 24 F CB -1.000 38.078 39.000 0.131 0.000 0.975 24 F HN 0.240 nan 8.300 nan 0.000 0.476 25 A N 0.148 122.862 122.820 -0.177 0.000 1.908 25 A HA -0.276 4.058 4.320 0.022 0.000 0.218 25 A C 2.334 179.793 177.584 -0.209 0.000 1.181 25 A CA 2.098 53.968 52.037 -0.277 0.000 0.627 25 A CB -0.950 17.971 19.000 -0.132 0.000 0.818 25 A HN 0.543 nan 8.150 nan 0.000 0.445 26 K N -0.251 120.070 120.400 -0.132 0.000 2.025 26 K HA -0.189 4.144 4.320 0.022 0.000 0.207 26 K C 2.085 178.619 176.600 -0.109 0.000 1.049 26 K CA 1.638 57.864 56.287 -0.101 0.000 0.933 26 K CB -0.218 32.236 32.500 -0.076 0.000 0.714 26 K HN 0.599 nan 8.250 nan 0.000 0.438 27 E N 0.110 120.240 120.200 -0.117 0.000 2.077 27 E HA -0.168 4.195 4.350 0.022 0.000 0.193 27 E C 1.836 178.353 176.600 -0.138 0.000 0.989 27 E CA 1.381 57.719 56.400 -0.104 0.000 0.800 27 E CB 0.106 29.767 29.700 -0.066 0.000 0.746 27 E HN 0.174 nan 8.360 nan 0.000 0.452 28 V N 1.395 121.160 119.914 -0.248 0.000 2.343 28 V HA -0.251 3.882 4.120 0.022 0.000 0.247 28 V C 2.516 178.528 176.094 -0.137 0.000 1.051 28 V CA 2.123 64.276 62.300 -0.245 0.000 1.036 28 V CB -0.523 31.022 31.823 -0.464 0.000 0.654 28 V HN 0.279 nan 8.190 nan 0.000 0.451 29 K N 0.010 120.334 120.400 -0.126 0.000 2.026 29 K HA -0.219 4.115 4.320 0.022 0.000 0.208 29 K C 2.143 178.716 176.600 -0.045 0.000 1.048 29 K CA 1.884 58.132 56.287 -0.064 0.000 0.929 29 K CB -0.110 32.356 32.500 -0.056 0.000 0.713 29 K HN 0.586 nan 8.250 nan 0.000 0.439 30 E N 0.381 120.548 120.200 -0.055 0.000 2.031 30 E HA -0.182 4.182 4.350 0.022 0.000 0.193 30 E C 1.958 178.540 176.600 -0.031 0.000 0.994 30 E CA 1.369 57.746 56.400 -0.039 0.000 0.800 30 E CB 0.046 29.721 29.700 -0.042 0.000 0.752 30 E HN 0.259 nan 8.360 nan 0.000 0.447 31 K N 0.625 121.001 120.400 -0.039 0.000 2.366 31 K HA -0.005 4.328 4.320 0.022 0.000 0.198 31 K C 1.990 178.578 176.600 -0.019 0.000 1.044 31 K CA 0.925 57.195 56.287 -0.028 0.000 0.973 31 K CB 0.171 32.654 32.500 -0.029 0.000 0.767 31 K HN 0.050 nan 8.250 nan 0.000 0.475 32 S N 0.785 116.473 115.700 -0.020 0.000 2.631 32 S HA -0.024 4.459 4.470 0.022 0.000 0.217 32 S C 0.248 174.856 174.600 0.013 0.000 0.958 32 S CA -0.239 57.961 58.200 -0.002 0.000 0.920 32 S CB -0.056 63.146 63.200 0.004 0.000 0.776 32 S HN 0.189 nan 8.310 nan 0.000 0.517 33 Q N 0.025 119.826 119.800 0.003 0.000 2.453 33 Q HA -0.235 4.119 4.340 0.022 0.000 0.294 33 Q C 1.030 177.039 176.000 0.015 0.000 1.295 33 Q CA 0.771 56.578 55.803 0.006 0.000 0.853 33 Q CB -2.690 26.054 28.738 0.010 0.000 1.193 33 Q HN 1.363 nan 8.270 nan 0.000 0.461 34 G N -0.529 108.280 108.800 0.015 0.000 2.176 34 G HA2 -0.385 3.588 3.960 0.022 0.000 0.253 34 G HA3 -0.385 3.588 3.960 0.022 0.000 0.253 34 G C 0.829 175.759 174.900 0.049 0.000 0.979 34 G CA 0.690 45.804 45.100 0.023 0.000 0.641 34 G HN 0.398 nan 8.290 nan 0.000 0.530 35 K N -0.456 119.988 120.400 0.073 0.000 2.211 35 K HA 0.216 4.550 4.320 0.022 0.000 0.203 35 K C 0.946 177.679 176.600 0.221 0.000 1.050 35 K CA 0.900 57.272 56.287 0.141 0.000 0.945 35 K CB 0.105 32.714 32.500 0.182 0.000 0.732 35 K HN 0.532 nan 8.250 nan 0.000 0.451 36 I N 1.139 121.799 120.570 0.149 0.000 2.465 36 I HA 0.174 4.358 4.170 0.022 0.000 0.291 36 I C -0.810 175.357 176.117 0.085 0.000 1.014 36 I CA -0.592 60.803 61.300 0.157 0.000 1.093 36 I CB 2.039 40.088 38.000 0.082 0.000 1.267 36 I HN -0.049 nan 8.210 nan 0.000 0.431 37 E N 6.767 127.031 120.200 0.106 0.000 2.199 37 E HA 0.550 4.913 4.350 0.022 0.000 0.265 37 E C -1.099 175.563 176.600 0.102 0.000 0.882 37 E CA -0.638 55.802 56.400 0.067 0.000 0.759 37 E CB 2.927 32.666 29.700 0.065 0.000 1.148 37 E HN 0.445 nan 8.360 nan 0.000 0.412 38 I N 2.286 122.893 120.570 0.061 0.000 2.330 38 I HA 0.203 4.387 4.170 0.022 0.000 0.289 38 I C -0.142 176.047 176.117 0.120 0.000 1.001 38 I CA -0.392 60.987 61.300 0.132 0.000 1.193 38 I CB 1.559 39.584 38.000 0.040 0.000 1.345 38 I HN 0.312 nan 8.210 nan 0.000 0.461 39 S N 6.924 122.742 115.700 0.197 0.000 2.541 39 S HA 0.592 5.075 4.470 0.022 0.000 0.283 39 S C -0.187 174.493 174.600 0.134 0.000 1.196 39 S CA -0.648 57.617 58.200 0.109 0.000 1.062 39 S CB 1.177 64.451 63.200 0.123 0.000 1.009 39 S HN 0.348 nan 8.310 nan 0.000 0.502 40 L N 2.925 124.097 121.223 -0.085 0.000 2.307 40 L HA 0.462 4.815 4.340 0.022 0.000 0.282 40 L C -1.239 175.498 176.870 -0.222 0.000 1.051 40 L CA -0.595 54.227 54.840 -0.030 0.000 0.804 40 L CB 0.574 42.559 42.059 -0.124 0.000 1.197 40 L HN 0.700 nan 8.230 nan 0.000 0.431 41 Y N 3.235 123.648 120.300 0.187 0.000 2.749 41 Y HA 0.305 4.867 4.550 0.020 0.000 0.343 41 Y C -2.172 173.839 175.900 0.186 0.000 1.015 41 Y CA -1.938 56.266 58.100 0.173 0.000 1.270 41 Y CB 0.860 39.415 38.460 0.158 0.000 1.097 41 Y HN 0.400 nan 8.280 nan 0.000 0.571 42 P HA 0.175 nan 4.420 nan 0.000 0.293 42 P C 0.064 177.467 177.300 0.172 0.000 1.304 42 P CA -0.362 62.872 63.100 0.224 0.000 0.767 42 P CB 1.276 33.066 31.700 0.150 0.000 1.247 43 S N -1.870 113.927 115.700 0.162 0.000 3.561 43 S HA -0.164 4.320 4.470 0.022 0.000 0.318 43 S C 0.555 175.249 174.600 0.158 0.000 1.181 43 S CA 1.137 59.419 58.200 0.138 0.000 0.916 43 S CB -2.432 60.800 63.200 0.052 0.000 0.966 43 S HN 0.579 nan 8.310 nan 0.000 0.550 44 S N -1.353 114.462 115.700 0.191 0.000 3.490 44 S HA -0.302 4.181 4.470 0.022 0.000 0.301 44 S C 1.253 175.940 174.600 0.145 0.000 1.233 44 S CA 1.319 59.623 58.200 0.172 0.000 0.914 44 S CB -1.200 62.105 63.200 0.174 0.000 1.047 44 S HN 0.814 nan 8.310 nan 0.000 0.602 45 Q N -0.026 119.870 119.800 0.161 0.000 2.197 45 Q HA -0.092 4.261 4.340 0.022 0.000 0.207 45 Q C 1.680 177.756 176.000 0.127 0.000 0.984 45 Q CA 1.494 57.387 55.803 0.151 0.000 0.869 45 Q CB -0.210 28.658 28.738 0.216 0.000 0.906 45 Q HN 0.721 nan 8.270 nan 0.000 0.426 46 L N -0.664 120.635 121.223 0.126 0.000 2.611 46 L HA 0.264 4.617 4.340 0.022 0.000 0.229 46 L C 0.779 177.687 176.870 0.064 0.000 1.137 46 L CA 0.028 54.910 54.840 0.070 0.000 0.901 46 L CB -0.055 42.027 42.059 0.037 0.000 1.098 46 L HN 0.258 nan 8.230 nan 0.000 0.456 47 G N 0.702 109.551 108.800 0.081 0.000 2.434 47 G HA2 -0.153 3.820 3.960 0.022 0.000 0.671 47 G HA3 -0.153 3.820 3.960 0.022 0.000 0.671 47 G C -1.112 173.842 174.900 0.091 0.000 1.280 47 G CA -0.303 44.841 45.100 0.074 0.000 0.975 47 G HN 0.214 nan 8.290 nan 0.000 0.510 48 D N -0.801 119.647 120.400 0.080 0.000 2.478 48 D HA 0.408 5.062 4.640 0.022 0.000 0.274 48 D C 1.365 177.707 176.300 0.071 0.000 1.234 48 D CA 0.424 54.477 54.000 0.087 0.000 1.069 48 D CB 0.142 40.988 40.800 0.077 0.000 1.113 48 D HN 0.496 nan 8.370 nan 0.000 0.571 49 D N -0.489 119.945 120.400 0.057 0.000 2.183 49 D HA -0.171 4.482 4.640 0.022 0.000 0.203 49 D C 1.753 178.059 176.300 0.011 0.000 0.969 49 D CA 0.839 54.864 54.000 0.041 0.000 0.842 49 D CB -0.331 40.483 40.800 0.022 0.000 0.957 49 D HN 0.370 nan 8.370 nan 0.000 0.484 50 R N 0.795 121.294 120.500 -0.002 0.000 2.083 50 R HA 0.003 4.356 4.340 0.022 0.000 0.237 50 R C 2.575 178.888 176.300 0.023 0.000 1.137 50 R CA 1.618 57.712 56.100 -0.010 0.000 0.951 50 R CB -0.508 29.777 30.300 -0.025 0.000 0.851 50 R HN 0.267 nan 8.270 nan 0.000 0.434 51 A N 1.048 123.885 122.820 0.029 0.000 1.902 51 A HA -0.163 4.170 4.320 0.022 0.000 0.217 51 A C 2.187 179.790 177.584 0.032 0.000 1.181 51 A CA 1.448 53.505 52.037 0.033 0.000 0.623 51 A CB -0.423 18.599 19.000 0.037 0.000 0.818 51 A HN 0.202 nan 8.150 nan 0.000 0.443 52 M N -0.777 118.846 119.600 0.039 0.000 2.229 52 M HA -0.029 4.465 4.480 0.022 0.000 0.264 52 M C 2.034 178.347 176.300 0.021 0.000 1.063 52 M CA 1.005 56.326 55.300 0.036 0.000 1.114 52 M CB -0.386 32.254 32.600 0.066 0.000 1.387 52 M HN 0.372 nan 8.290 nan 0.000 0.420 53 L N 0.075 121.313 121.223 0.026 0.000 2.083 53 L HA -0.239 4.114 4.340 0.022 0.000 0.209 53 L C 2.589 179.472 176.870 0.022 0.000 1.083 53 L CA 1.327 56.183 54.840 0.026 0.000 0.752 53 L CB -0.621 41.457 42.059 0.032 0.000 0.899 53 L HN 0.318 nan 8.230 nan 0.000 0.433 54 K N 0.119 120.539 120.400 0.033 0.000 2.097 54 K HA -0.227 4.107 4.320 0.022 0.000 0.206 54 K C 2.068 178.667 176.600 -0.001 0.000 1.049 54 K CA 1.478 57.779 56.287 0.022 0.000 0.933 54 K CB 0.032 32.552 32.500 0.033 0.000 0.717 54 K HN 0.369 nan 8.250 nan 0.000 0.442 55 Q N 0.218 120.016 119.800 -0.004 0.000 2.119 55 Q HA -0.129 4.224 4.340 0.022 0.000 0.201 55 Q C 2.099 178.077 176.000 -0.037 0.000 0.972 55 Q CA 1.054 56.845 55.803 -0.019 0.000 0.847 55 Q CB -0.003 28.723 28.738 -0.021 0.000 0.903 55 Q HN 0.174 nan 8.270 nan 0.000 0.433 56 L N 1.032 122.231 121.223 -0.040 0.000 2.046 56 L HA -0.208 4.146 4.340 0.022 0.000 0.208 56 L C 2.305 179.140 176.870 -0.057 0.000 1.077 56 L CA 1.754 56.554 54.840 -0.066 0.000 0.747 56 L CB -0.464 41.554 42.059 -0.068 0.000 0.896 56 L HN 0.100 nan 8.230 nan 0.000 0.432 57 K N -0.389 119.985 120.400 -0.043 0.000 2.032 57 K HA -0.216 4.118 4.320 0.022 0.000 0.209 57 K C 1.618 178.195 176.600 -0.039 0.000 1.048 57 K CA 1.925 58.184 56.287 -0.047 0.000 0.927 57 K CB -0.098 32.368 32.500 -0.057 0.000 0.712 57 K HN 0.248 nan 8.250 nan 0.000 0.441 58 D N -0.928 119.453 120.400 -0.032 0.000 2.219 58 D HA -0.032 4.621 4.640 0.022 0.000 0.205 58 D C 1.182 177.465 176.300 -0.028 0.000 0.970 58 D CA 1.419 55.404 54.000 -0.025 0.000 0.851 58 D CB 0.026 40.815 40.800 -0.019 0.000 0.943 58 D HN 0.581 nan 8.370 nan 0.000 0.488 59 G N -0.195 108.581 108.800 -0.040 0.000 2.157 59 G HA2 -0.309 3.665 3.960 0.022 0.000 0.248 59 G HA3 -0.309 3.665 3.960 0.022 0.000 0.248 59 G C 1.102 175.976 174.900 -0.044 0.000 0.979 59 G CA 0.889 45.962 45.100 -0.045 0.000 0.650 59 G HN 0.446 nan 8.290 nan 0.000 0.529 60 S N -1.428 114.246 115.700 -0.042 0.000 2.548 60 S HA 0.615 5.099 4.470 0.022 0.000 0.215 60 S C 0.490 175.055 174.600 -0.057 0.000 0.976 60 S CA 0.785 58.960 58.200 -0.041 0.000 0.908 60 S CB 0.668 63.847 63.200 -0.034 0.000 0.781 60 S HN 1.239 nan 8.310 nan 0.000 0.519 61 L N 1.142 122.325 121.223 -0.067 0.000 2.401 61 L HA 0.568 4.922 4.340 0.022 0.000 0.266 61 L C -0.345 176.451 176.870 -0.124 0.000 0.991 61 L CA -0.271 54.524 54.840 -0.076 0.000 0.818 61 L CB 1.861 43.886 42.059 -0.057 0.000 1.321 61 L HN -0.117 nan 8.230 nan 0.000 0.413 62 D N 3.144 123.455 120.400 -0.149 0.000 2.259 62 D HA 0.087 4.740 4.640 0.022 0.000 0.216 62 D C -0.329 175.539 176.300 -0.719 0.000 0.961 62 D CA 1.489 55.251 54.000 -0.396 0.000 0.878 62 D CB 0.386 40.972 40.800 -0.357 0.000 1.009 62 D HN 0.270 nan 8.370 nan 0.000 0.490 63 F N -0.303 119.513 119.950 -0.223 0.000 2.588 63 F HA 0.484 5.024 4.527 0.021 0.000 0.314 63 F C 0.367 175.761 175.800 -0.676 0.000 1.069 63 F CA -0.649 57.001 58.000 -0.583 0.000 0.931 63 F CB 2.563 40.935 39.000 -1.046 0.000 1.260 63 F HN -0.398 nan 8.300 nan 0.000 0.465 64 T N 0.887 115.118 114.554 -0.537 0.000 2.769 64 T HA 0.592 4.956 4.350 0.022 0.000 0.306 64 T C -1.860 172.698 174.700 -0.237 0.000 1.400 64 T CA -0.561 61.366 62.100 -0.289 0.000 1.007 64 T CB 0.704 69.561 68.868 -0.018 0.000 1.392 64 T HN 0.200 nan 8.240 nan 0.000 0.500 65 F N 1.639 121.678 119.950 0.147 0.000 2.399 65 F HA 0.833 5.372 4.527 0.020 0.000 0.334 65 F C 0.718 176.530 175.800 0.021 0.000 1.097 65 F CA -0.487 57.539 58.000 0.043 0.000 1.076 65 F CB 1.698 40.730 39.000 0.052 0.000 1.162 65 F HN 0.735 nan 8.300 nan 0.000 0.495 66 A N 2.185 125.151 122.820 0.242 0.000 2.594 66 A HA 0.609 4.942 4.320 0.022 0.000 0.295 66 A C -1.022 176.620 177.584 0.097 0.000 1.071 66 A CA -0.944 51.170 52.037 0.128 0.000 0.685 66 A CB 1.026 20.076 19.000 0.083 0.000 1.285 66 A HN 0.697 nan 8.150 nan 0.000 0.405 67 E N 0.476 120.688 120.200 0.021 0.000 2.390 67 E HA 0.294 4.658 4.350 0.022 0.000 0.261 67 E C 0.655 177.291 176.600 0.061 0.000 1.076 67 E CA 0.012 56.404 56.400 -0.012 0.000 0.905 67 E CB 0.839 30.510 29.700 -0.049 0.000 0.984 67 E HN 0.563 nan 8.360 nan 0.000 0.427 68 S N 1.437 117.061 115.700 -0.126 0.000 2.370 68 S HA -0.243 4.240 4.470 0.022 0.000 0.226 68 S C 1.873 176.434 174.600 -0.065 0.000 1.033 68 S CA 1.315 59.317 58.200 -0.329 0.000 1.011 68 S CB -0.218 62.202 63.200 -1.300 0.000 0.852 68 S HN 0.660 nan 8.310 nan 0.000 0.457 69 A N 1.409 124.218 122.820 -0.019 0.000 2.019 69 A HA -0.090 4.244 4.320 0.022 0.000 0.219 69 A C 2.023 179.702 177.584 0.159 0.000 1.164 69 A CA 1.470 53.627 52.037 0.200 0.000 0.644 69 A CB -0.452 18.646 19.000 0.163 0.000 0.805 69 A HN 0.265 nan 8.150 nan 0.000 0.449 70 R N -0.747 119.790 120.500 0.062 0.000 2.237 70 R HA 0.013 4.367 4.340 0.022 0.000 0.219 70 R C 0.912 177.090 176.300 -0.204 0.000 1.080 70 R CA 0.797 56.834 56.100 -0.105 0.000 0.995 70 R CB -1.075 29.100 30.300 -0.209 0.000 0.875 70 R HN 0.535 nan 8.270 nan 0.000 0.462 71 F N 1.190 121.217 119.950 0.127 0.000 2.771 71 F HA -0.057 4.486 4.527 0.027 0.000 0.299 71 F C 2.085 178.011 175.800 0.209 0.000 1.177 71 F CA 0.807 58.962 58.000 0.259 0.000 1.450 71 F CB -0.270 38.946 39.000 0.359 0.000 1.114 71 F HN 0.238 nan 8.300 nan 0.000 0.587 72 Q N 0.440 120.376 119.800 0.226 0.000 2.291 72 Q HA -0.180 4.174 4.340 0.022 0.000 0.206 72 Q C 1.734 177.707 176.000 -0.045 0.000 0.976 72 Q CA 1.454 57.363 55.803 0.177 0.000 0.875 72 Q CB -0.671 28.174 28.738 0.179 0.000 0.927 72 Q HN 0.487 nan 8.270 nan 0.000 0.450 73 L N -0.554 120.472 121.223 -0.328 0.000 2.191 73 L HA -0.108 4.245 4.340 0.022 0.000 0.212 73 L C 1.392 177.789 176.870 -0.788 0.000 1.103 73 L CA 1.092 55.538 54.840 -0.656 0.000 0.769 73 L CB -0.185 41.217 42.059 -1.096 0.000 0.908 73 L HN 0.236 nan 8.230 nan 0.000 0.438 74 F N -2.626 117.224 119.950 -0.166 0.000 2.653 74 F HA 0.149 4.690 4.527 0.022 0.000 0.288 74 F C -0.008 175.446 175.800 -0.576 0.000 1.121 74 F CA -0.567 57.153 58.000 -0.466 0.000 1.384 74 F CB 0.155 38.694 39.000 -0.769 0.000 1.115 74 F HN -0.189 nan 8.300 nan 0.000 0.599 75 Y N 0.216 120.700 120.300 0.307 0.000 2.402 75 Y HA 0.405 4.969 4.550 0.024 0.000 0.325 75 Y C -2.121 173.922 175.900 0.239 0.000 1.009 75 Y CA -3.498 54.761 58.100 0.264 0.000 1.278 75 Y CB 0.705 39.347 38.460 0.304 0.000 1.105 75 Y HN -0.203 nan 8.280 nan 0.000 0.476 76 P HA -0.195 nan 4.420 nan 0.000 0.218 76 P C 1.338 178.820 177.300 0.303 0.000 1.148 76 P CA 1.582 64.815 63.100 0.221 0.000 0.822 76 P CB 0.420 32.193 31.700 0.122 0.000 0.784 77 E N 0.113 120.486 120.200 0.289 0.000 2.409 77 E HA -0.094 4.269 4.350 0.022 0.000 0.198 77 E C 1.560 178.373 176.600 0.355 0.000 1.024 77 E CA 1.144 57.718 56.400 0.289 0.000 0.861 77 E CB -1.036 28.736 29.700 0.121 0.000 0.788 77 E HN 0.152 nan 8.360 nan 0.000 0.521 78 A N 1.333 124.455 122.820 0.502 0.000 2.209 78 A HA 0.266 4.599 4.320 0.022 0.000 0.212 78 A C 2.304 180.177 177.584 0.482 0.000 1.158 78 A CA 0.937 53.368 52.037 0.656 0.000 0.742 78 A CB -0.416 19.023 19.000 0.731 0.000 0.790 78 A HN 0.358 nan 8.150 nan 0.000 0.472 79 A N -0.384 122.638 122.820 0.337 0.000 2.121 79 A HA 0.072 4.405 4.320 0.022 0.000 0.218 79 A C 1.966 179.523 177.584 -0.045 0.000 1.154 79 A CA 1.331 53.486 52.037 0.196 0.000 0.679 79 A CB -0.661 18.475 19.000 0.226 0.000 0.795 79 A HN 0.371 nan 8.150 nan 0.000 0.458 80 V N -1.167 118.620 119.914 -0.211 0.000 2.453 80 V HA -0.290 3.844 4.120 0.022 0.000 0.252 80 V C 2.129 178.056 176.094 -0.278 0.000 1.068 80 V CA 1.992 63.999 62.300 -0.488 0.000 1.070 80 V CB -1.132 30.344 31.823 -0.579 0.000 0.664 80 V HN 0.606 nan 8.190 nan 0.000 0.461 81 F N 0.438 120.377 119.950 -0.019 0.000 2.333 81 F HA 0.017 4.557 4.527 0.023 0.000 0.300 81 F C 2.002 177.799 175.800 -0.006 0.000 1.083 81 F CA 1.250 59.265 58.000 0.025 0.000 1.395 81 F CB -0.287 38.771 39.000 0.097 0.000 1.056 81 F HN 0.184 nan 8.300 nan 0.000 0.529 82 A N -0.714 122.195 122.820 0.149 0.000 2.603 82 A HA 0.356 4.690 4.320 0.022 0.000 0.277 82 A C 0.329 177.952 177.584 0.065 0.000 1.158 82 A CA -0.364 51.728 52.037 0.092 0.000 0.962 82 A CB -0.453 18.613 19.000 0.110 0.000 1.189 82 A HN 0.096 nan 8.150 nan 0.000 0.552 83 L N 1.817 123.022 121.223 -0.030 0.000 2.534 83 L HA 0.155 4.508 4.340 0.022 0.000 0.271 83 L C -2.306 174.639 176.870 0.126 0.000 1.178 83 L CA -1.390 53.456 54.840 0.011 0.000 0.907 83 L CB 0.303 42.199 42.059 -0.271 0.000 1.164 83 L HN 0.081 nan 8.230 nan 0.000 0.482 84 P HA -0.033 nan 4.420 nan 0.000 0.265 84 P C -0.537 176.874 177.300 0.185 0.000 1.193 84 P CA 0.249 63.379 63.100 0.050 0.000 0.765 84 P CB 0.169 31.937 31.700 0.114 0.000 0.823 85 Y N -0.531 119.881 120.300 0.187 0.000 4.916 85 Y HA -0.283 4.281 4.550 0.024 0.000 0.247 85 Y C 1.603 177.551 175.900 0.081 0.000 0.962 85 Y CA 0.510 58.703 58.100 0.155 0.000 1.933 85 Y CB -2.708 35.881 38.460 0.216 0.000 1.451 85 Y HN 0.102 nan 8.280 nan 0.000 0.539 86 V N 0.048 120.024 119.914 0.103 0.000 2.273 86 V HA -0.151 3.982 4.120 0.022 0.000 0.242 86 V C 1.497 177.569 176.094 -0.036 0.000 1.035 86 V CA 1.259 63.517 62.300 -0.070 0.000 1.013 86 V CB -0.140 31.526 31.823 -0.263 0.000 0.652 86 V HN 0.198 nan 8.190 nan 0.000 0.452 87 I N 1.166 121.727 120.570 -0.015 0.000 2.452 87 I HA 0.071 4.254 4.170 0.022 0.000 0.287 87 I C 1.419 177.570 176.117 0.056 0.000 1.079 87 I CA 0.580 61.892 61.300 0.019 0.000 1.387 87 I CB 0.944 38.983 38.000 0.065 0.000 1.404 87 I HN 0.200 nan 8.210 nan 0.000 0.522 88 S N 5.731 121.464 115.700 0.055 0.000 2.371 88 S HA -0.043 4.441 4.470 0.022 0.000 0.224 88 S C 0.571 175.218 174.600 0.078 0.000 1.029 88 S CA 0.905 59.150 58.200 0.074 0.000 0.978 88 S CB -0.099 63.137 63.200 0.060 0.000 0.833 88 S HN 0.907 nan 8.310 nan 0.000 0.466 89 N N -1.603 117.140 118.700 0.072 0.000 3.179 89 N HA 0.125 4.878 4.740 0.022 0.000 0.250 89 N C -0.150 175.409 175.510 0.083 0.000 1.507 89 N CA -0.771 52.319 53.050 0.066 0.000 0.883 89 N CB -0.087 38.425 38.487 0.041 0.000 1.435 89 N HN -0.103 nan 8.380 nan 0.000 0.532 90 Y N 0.569 120.780 120.300 -0.148 0.000 2.274 90 Y HA -0.026 4.537 4.550 0.023 0.000 0.290 90 Y C 1.993 177.865 175.900 -0.047 0.000 1.145 90 Y CA 2.197 60.208 58.100 -0.148 0.000 1.203 90 Y CB -0.539 37.647 38.460 -0.458 0.000 0.984 90 Y HN 0.772 nan 8.280 nan 0.000 0.533 91 N N -0.075 118.555 118.700 -0.116 0.000 2.094 91 N HA -0.188 4.565 4.740 0.022 0.000 0.191 91 N C 1.716 177.162 175.510 -0.107 0.000 1.023 91 N CA 2.015 54.981 53.050 -0.141 0.000 0.857 91 N CB -0.565 37.904 38.487 -0.031 0.000 1.013 91 N HN 0.238 nan 8.380 nan 0.000 0.426 92 V N 0.527 120.419 119.914 -0.036 0.000 2.358 92 V HA -0.131 4.003 4.120 0.022 0.000 0.246 92 V C 2.414 178.518 176.094 0.016 0.000 1.047 92 V CA 1.737 64.038 62.300 0.001 0.000 1.035 92 V CB -1.187 30.649 31.823 0.023 0.000 0.658 92 V HN 0.497 nan 8.190 nan 0.000 0.452 93 A N -0.730 122.105 122.820 0.026 0.000 1.908 93 A HA -0.314 4.019 4.320 0.022 0.000 0.218 93 A C 2.171 179.773 177.584 0.030 0.000 1.181 93 A CA 2.122 54.226 52.037 0.111 0.000 0.627 93 A CB -0.475 18.647 19.000 0.205 0.000 0.818 93 A HN 0.645 nan 8.150 nan 0.000 0.445 94 Q N -0.496 119.189 119.800 -0.191 0.000 2.050 94 Q HA -0.165 4.189 4.340 0.022 0.000 0.202 94 Q C 2.085 178.145 176.000 0.100 0.000 0.980 94 Q CA 1.734 57.489 55.803 -0.080 0.000 0.840 94 Q CB -0.201 28.382 28.738 -0.258 0.000 0.898 94 Q HN 0.659 nan 8.270 nan 0.000 0.424 95 K N 0.355 120.778 120.400 0.039 0.000 2.148 95 K HA -0.052 4.282 4.320 0.022 0.000 0.204 95 K C 2.079 178.732 176.600 0.089 0.000 1.050 95 K CA 0.922 57.254 56.287 0.075 0.000 0.942 95 K CB -0.101 32.422 32.500 0.040 0.000 0.724 95 K HN 0.126 nan 8.250 nan 0.000 0.446 96 A N 1.315 124.194 122.820 0.099 0.000 1.933 96 A HA -0.156 4.178 4.320 0.022 0.000 0.218 96 A C 2.076 179.764 177.584 0.173 0.000 1.175 96 A CA 1.241 53.355 52.037 0.128 0.000 0.628 96 A CB -0.372 18.696 19.000 0.114 0.000 0.814 96 A HN 0.235 nan 8.150 nan 0.000 0.444 97 L N -2.381 118.919 121.223 0.129 0.000 2.127 97 L HA 0.186 4.540 4.340 0.022 0.000 0.203 97 L C 1.785 178.431 176.870 -0.373 0.000 1.080 97 L CA 1.835 56.580 54.840 -0.160 0.000 0.768 97 L CB -0.422 41.328 42.059 -0.515 0.000 0.924 97 L HN 0.304 nan 8.230 nan 0.000 0.444 98 F N -1.041 118.911 119.950 0.005 0.000 2.717 98 F HA 0.193 4.733 4.527 0.023 0.000 0.295 98 F C 1.027 176.815 175.800 -0.019 0.000 1.117 98 F CA 0.024 58.008 58.000 -0.026 0.000 1.361 98 F CB 0.073 39.052 39.000 -0.034 0.000 1.112 98 F HN 0.067 nan 8.300 nan 0.000 0.594 99 D N -0.278 120.210 120.400 0.148 0.000 2.623 99 D HA 0.123 4.777 4.640 0.022 0.000 0.252 99 D C 0.331 176.668 176.300 0.061 0.000 1.294 99 D CA 0.415 54.471 54.000 0.094 0.000 0.824 99 D CB 0.359 41.208 40.800 0.081 0.000 1.070 99 D HN 0.153 nan 8.370 nan 0.000 0.487 100 T N -2.883 111.703 114.554 0.054 0.000 2.916 100 T HA 0.343 4.706 4.350 0.022 0.000 0.292 100 T C 1.069 175.793 174.700 0.041 0.000 1.055 100 T CA -0.615 61.522 62.100 0.061 0.000 1.009 100 T CB 2.827 71.763 68.868 0.114 0.000 1.118 100 T HN -0.365 nan 8.240 nan 0.000 0.497 101 E N 0.381 120.615 120.200 0.055 0.000 2.072 101 E HA -0.011 4.352 4.350 0.022 0.000 0.191 101 E C 1.544 178.166 176.600 0.036 0.000 0.985 101 E CA 0.838 57.258 56.400 0.034 0.000 0.801 101 E CB -0.423 29.301 29.700 0.040 0.000 0.750 101 E HN 0.756 nan 8.360 nan 0.000 0.452 102 F N 1.624 121.550 119.950 -0.039 0.000 2.065 102 F HA -0.158 4.382 4.527 0.021 0.000 0.298 102 F C 2.142 177.919 175.800 -0.037 0.000 1.112 102 F CA 2.181 60.154 58.000 -0.045 0.000 1.212 102 F CB -0.788 38.175 39.000 -0.061 0.000 0.975 102 F HN -0.002 nan 8.300 nan 0.000 0.476 103 G N 0.225 108.731 108.800 -0.490 0.000 2.404 103 G HA2 -0.229 3.745 3.960 0.022 0.000 0.215 103 G HA3 -0.229 3.745 3.960 0.022 0.000 0.215 103 G C 1.739 176.410 174.900 -0.383 0.000 1.174 103 G CA 0.761 45.531 45.100 -0.551 0.000 0.780 103 G HN 0.389 nan 8.290 nan 0.000 0.537 104 K N 0.160 120.432 120.400 -0.213 0.000 2.063 104 K HA -0.133 4.201 4.320 0.022 0.000 0.208 104 K C 2.155 178.648 176.600 -0.178 0.000 1.048 104 K CA 1.507 57.707 56.287 -0.145 0.000 0.928 104 K CB -0.178 32.286 32.500 -0.059 0.000 0.713 104 K HN 0.352 nan 8.250 nan 0.000 0.442 105 D N 0.682 120.962 120.400 -0.199 0.000 2.144 105 D HA -0.154 4.499 4.640 0.022 0.000 0.200 105 D C 1.827 177.952 176.300 -0.291 0.000 0.978 105 D CA 0.481 54.364 54.000 -0.195 0.000 0.833 105 D CB 0.093 40.809 40.800 -0.141 0.000 0.961 105 D HN 0.011 nan 8.370 nan 0.000 0.470 106 L N 0.413 121.392 121.223 -0.408 0.000 2.017 106 L HA -0.034 4.319 4.340 0.022 0.000 0.208 106 L C 2.043 178.687 176.870 -0.377 0.000 1.073 106 L CA 1.547 56.114 54.840 -0.456 0.000 0.745 106 L CB -0.563 41.177 42.059 -0.532 0.000 0.894 106 L HN 0.192 nan 8.230 nan 0.000 0.432 107 I N -0.537 119.830 120.570 -0.339 0.000 2.208 107 I HA -0.334 3.849 4.170 0.022 0.000 0.245 107 I C 2.454 178.452 176.117 -0.198 0.000 1.097 107 I CA 1.521 62.655 61.300 -0.277 0.000 1.363 107 I CB -0.441 37.430 38.000 -0.215 0.000 1.051 107 I HN 0.265 nan 8.210 nan 0.000 0.413 108 K N 0.866 121.165 120.400 -0.168 0.000 2.057 108 K HA -0.173 4.161 4.320 0.022 0.000 0.207 108 K C 2.162 178.690 176.600 -0.119 0.000 1.049 108 K CA 1.350 57.566 56.287 -0.117 0.000 0.931 108 K CB -0.094 32.348 32.500 -0.096 0.000 0.714 108 K HN 0.253 nan 8.250 nan 0.000 0.440 109 K N 0.442 120.739 120.400 -0.172 0.000 2.097 109 K HA -0.056 4.278 4.320 0.022 0.000 0.205 109 K C 2.134 178.705 176.600 -0.048 0.000 1.050 109 K CA 1.316 57.523 56.287 -0.134 0.000 0.938 109 K CB -0.069 32.230 32.500 -0.334 0.000 0.718 109 K HN 0.108 nan 8.250 nan 0.000 0.442 110 M N 0.894 120.426 119.600 -0.112 0.000 2.106 110 M HA -0.239 4.254 4.480 0.022 0.000 0.259 110 M C 1.955 178.213 176.300 -0.070 0.000 1.068 110 M CA 1.627 56.865 55.300 -0.104 0.000 1.100 110 M CB -0.319 32.093 32.600 -0.312 0.000 1.351 110 M HN 0.132 nan 8.290 nan 0.000 0.404 111 D N 0.252 120.604 120.400 -0.079 0.000 2.085 111 D HA -0.113 4.540 4.640 0.022 0.000 0.199 111 D C 1.832 178.115 176.300 -0.029 0.000 0.981 111 D CA 1.517 55.486 54.000 -0.051 0.000 0.834 111 D CB 0.109 40.881 40.800 -0.046 0.000 0.992 111 D HN -0.006 nan 8.370 nan 0.000 0.457 112 K N 0.279 120.663 120.400 -0.027 0.000 2.057 112 K HA -0.014 4.320 4.320 0.022 0.000 0.206 112 K C 1.622 178.221 176.600 -0.002 0.000 1.050 112 K CA 1.333 57.613 56.287 -0.012 0.000 0.935 112 K CB -0.125 32.367 32.500 -0.014 0.000 0.715 112 K HN 0.179 nan 8.250 nan 0.000 0.439 113 D N -0.807 119.601 120.400 0.013 0.000 2.262 113 D HA 0.072 4.726 4.640 0.022 0.000 0.212 113 D C 1.290 177.576 176.300 -0.024 0.000 0.964 113 D CA 0.709 54.725 54.000 0.028 0.000 0.875 113 D CB 0.301 41.173 40.800 0.119 0.000 0.996 113 D HN 0.073 nan 8.370 nan 0.000 0.497 114 L N -0.602 120.598 121.223 -0.040 0.000 2.693 114 L HA 0.315 4.668 4.340 0.022 0.000 0.235 114 L C 1.091 177.916 176.870 -0.074 0.000 1.127 114 L CA 0.158 54.930 54.840 -0.113 0.000 0.914 114 L CB 0.297 42.270 42.059 -0.143 0.000 1.193 114 L HN 0.065 nan 8.230 nan 0.000 0.502 115 G N 1.321 110.093 108.800 -0.046 0.000 2.198 115 G HA2 -0.238 3.735 3.960 0.022 0.000 0.260 115 G HA3 -0.238 3.735 3.960 0.022 0.000 0.260 115 G C -0.103 174.771 174.900 -0.043 0.000 1.025 115 G CA 0.258 45.335 45.100 -0.038 0.000 0.769 115 G HN 0.155 nan 8.290 nan 0.000 0.507 116 V N 0.057 119.946 119.914 -0.043 0.000 2.656 116 V HA 0.683 4.817 4.120 0.022 0.000 0.307 116 V C 0.357 176.400 176.094 -0.084 0.000 1.051 116 V CA -0.376 61.892 62.300 -0.054 0.000 0.893 116 V CB 2.183 34.009 31.823 0.004 0.000 0.999 116 V HN 0.272 nan 8.190 nan 0.000 0.426 117 T N 5.649 120.124 114.554 -0.131 0.000 2.767 117 T HA 0.459 4.823 4.350 0.022 0.000 0.284 117 T C -0.293 174.308 174.700 -0.165 0.000 0.973 117 T CA -0.167 61.831 62.100 -0.169 0.000 0.996 117 T CB 1.005 69.697 68.868 -0.294 0.000 0.927 117 T HN 0.481 nan 8.240 nan 0.000 0.456 118 L N 5.488 126.642 121.223 -0.116 0.000 2.325 118 L HA 0.334 4.687 4.340 0.022 0.000 0.284 118 L C 0.678 177.535 176.870 -0.021 0.000 1.089 118 L CA -0.265 54.538 54.840 -0.061 0.000 0.836 118 L CB 0.192 42.205 42.059 -0.076 0.000 1.184 118 L HN 0.750 nan 8.230 nan 0.000 0.444 119 L N 3.120 124.340 121.223 -0.006 0.000 2.253 119 L HA 0.216 4.569 4.340 0.022 0.000 0.205 119 L C 0.843 177.736 176.870 0.039 0.000 1.078 119 L CA 0.364 55.200 54.840 -0.006 0.000 0.805 119 L CB 0.092 42.142 42.059 -0.015 0.000 0.963 119 L HN 0.583 nan 8.230 nan 0.000 0.459 120 S N -1.785 113.979 115.700 0.106 0.000 2.611 120 S HA 0.314 4.797 4.470 0.022 0.000 0.268 120 S C -1.824 172.928 174.600 0.253 0.000 1.156 120 S CA -0.602 57.667 58.200 0.114 0.000 0.817 120 S CB 1.820 64.970 63.200 -0.082 0.000 1.122 120 S HN 0.156 nan 8.310 nan 0.000 0.466 121 Q N 1.262 121.222 119.800 0.268 0.000 2.337 121 Q HA 0.776 5.130 4.340 0.022 0.000 0.270 121 Q C -1.285 174.865 176.000 0.251 0.000 1.043 121 Q CA -0.721 55.254 55.803 0.288 0.000 0.794 121 Q CB 1.760 30.736 28.738 0.396 0.000 1.281 121 Q HN 0.812 nan 8.270 nan 0.000 0.446 122 A N 2.832 125.722 122.820 0.116 0.000 2.387 122 A HA 0.547 4.881 4.320 0.022 0.000 0.303 122 A C -1.939 175.533 177.584 -0.186 0.000 1.145 122 A CA -0.578 51.434 52.037 -0.042 0.000 0.801 122 A CB 0.948 19.673 19.000 -0.459 0.000 1.342 122 A HN 0.761 nan 8.150 nan 0.000 0.440 123 Y N 0.561 120.405 120.300 -0.760 0.000 2.319 123 Y HA 0.405 4.970 4.550 0.024 0.000 0.328 123 Y C 0.521 175.909 175.900 -0.854 0.000 1.133 123 Y CA -0.223 57.265 58.100 -1.020 0.000 1.265 123 Y CB 1.058 38.700 38.460 -1.363 0.000 1.218 123 Y HN 0.704 nan 8.280 nan 0.000 0.508 124 N N 2.713 120.601 118.700 -1.353 0.000 2.291 124 N HA 0.364 5.117 4.740 0.022 0.000 0.244 124 N C -0.702 173.701 175.510 -1.846 0.000 1.216 124 N CA 0.650 52.556 53.050 -1.907 0.000 0.879 124 N CB 0.484 38.409 38.487 -0.936 0.000 1.167 124 N HN 1.047 nan 8.380 nan 0.000 0.515 125 G N -0.636 106.935 108.800 -2.049 0.000 2.662 125 G HA2 -0.169 3.805 3.960 0.022 0.000 0.686 125 G HA3 -0.169 3.805 3.960 0.022 0.000 0.686 125 G C -0.815 173.809 174.900 -0.459 0.000 1.271 125 G CA -0.763 43.729 45.100 -1.014 0.000 0.816 125 G HN 0.070 nan 8.290 nan 0.000 0.608 126 T N 2.046 116.540 114.554 -0.100 0.000 2.767 126 T HA 0.570 4.933 4.350 0.022 0.000 0.284 126 T C 0.867 175.494 174.700 -0.122 0.000 0.973 126 T CA -0.535 61.536 62.100 -0.048 0.000 0.996 126 T CB 0.864 69.775 68.868 0.071 0.000 0.927 126 T HN 0.655 nan 8.240 nan 0.000 0.456 127 R N 2.771 123.104 120.500 -0.278 0.000 2.543 127 R HA 0.315 4.669 4.340 0.022 0.000 0.277 127 R C 0.359 176.481 176.300 -0.296 0.000 1.074 127 R CA -0.511 55.393 56.100 -0.326 0.000 1.076 127 R CB 0.443 30.417 30.300 -0.543 0.000 0.993 127 R HN 0.518 nan 8.270 nan 0.000 0.459 128 Q N 0.588 120.385 119.800 -0.004 0.000 2.633 128 Q HA 0.431 4.785 4.340 0.022 0.000 0.292 128 Q C -0.652 175.489 176.000 0.235 0.000 1.089 128 Q CA -0.717 55.162 55.803 0.126 0.000 0.811 128 Q CB 2.159 30.949 28.738 0.087 0.000 1.472 128 Q HN 0.481 nan 8.270 nan 0.000 0.464 129 T N 1.152 115.817 114.554 0.185 0.000 2.809 129 T HA 0.488 4.852 4.350 0.022 0.000 0.284 129 T C -0.517 174.245 174.700 0.104 0.000 0.992 129 T CA -0.374 61.828 62.100 0.170 0.000 0.957 129 T CB 1.196 70.174 68.868 0.183 0.000 0.942 129 T HN 0.323 nan 8.240 nan 0.000 0.439 130 T N 2.959 117.560 114.554 0.078 0.000 2.934 130 T HA 0.803 5.166 4.350 0.022 0.000 0.283 130 T C 0.037 174.767 174.700 0.050 0.000 1.005 130 T CA -0.693 61.438 62.100 0.052 0.000 1.041 130 T CB 1.201 70.079 68.868 0.016 0.000 1.042 130 T HN 0.782 nan 8.240 nan 0.000 0.505 131 S N 0.625 116.380 115.700 0.091 0.000 2.643 131 S HA 0.363 4.847 4.470 0.022 0.000 0.270 131 S C 0.085 174.789 174.600 0.173 0.000 1.166 131 S CA -0.974 57.273 58.200 0.077 0.000 0.815 131 S CB 0.945 64.168 63.200 0.038 0.000 1.139 131 S HN 0.648 nan 8.310 nan 0.000 0.472 132 N N 0.009 118.778 118.700 0.115 0.000 2.336 132 N HA 0.123 4.877 4.740 0.022 0.000 0.189 132 N C 0.185 175.824 175.510 0.215 0.000 1.113 132 N CA -0.309 52.846 53.050 0.175 0.000 0.858 132 N CB -0.262 38.260 38.487 0.058 0.000 0.970 132 N HN 0.824 nan 8.380 nan 0.000 0.471 133 R N -1.710 118.780 120.500 -0.017 0.000 2.707 133 R HA 0.754 5.107 4.340 0.022 0.000 0.272 133 R C -1.160 174.537 176.300 -1.006 0.000 1.011 133 R CA -0.973 54.832 56.100 -0.491 0.000 0.893 133 R CB 0.916 31.064 30.300 -0.253 0.000 1.233 133 R HN -0.078 nan 8.270 nan 0.000 0.464 134 A N 2.720 124.574 122.820 -1.610 0.000 2.540 134 A HA 0.239 4.572 4.320 0.022 0.000 0.239 134 A C 0.090 177.449 177.584 -0.375 0.000 1.061 134 A CA -0.074 51.344 52.037 -1.030 0.000 0.758 134 A CB -0.174 18.444 19.000 -0.638 0.000 0.991 134 A HN 0.644 nan 8.150 nan 0.000 0.502 135 I N 2.949 123.420 120.570 -0.165 0.000 2.361 135 I HA 0.135 4.319 4.170 0.022 0.000 0.282 135 I C 0.348 176.482 176.117 0.029 0.000 1.075 135 I CA -0.024 61.261 61.300 -0.025 0.000 1.205 135 I CB 0.529 38.565 38.000 0.059 0.000 1.406 135 I HN 0.816 nan 8.210 nan 0.000 0.481 136 N N 2.513 121.225 118.700 0.019 0.000 2.392 136 N HA 0.010 4.763 4.740 0.022 0.000 0.177 136 N C 0.161 175.730 175.510 0.099 0.000 1.066 136 N CA 0.051 53.133 53.050 0.054 0.000 0.895 136 N CB 0.428 38.931 38.487 0.028 0.000 0.988 136 N HN 0.632 nan 8.380 nan 0.000 0.457 137 S N -1.449 114.324 115.700 0.121 0.000 2.636 137 S HA 0.245 4.729 4.470 0.022 0.000 0.268 137 S C 0.374 175.078 174.600 0.173 0.000 1.159 137 S CA -0.893 57.411 58.200 0.172 0.000 0.815 137 S CB 0.555 63.805 63.200 0.084 0.000 1.130 137 S HN 0.026 nan 8.310 nan 0.000 0.471 138 I N 1.105 121.732 120.570 0.094 0.000 2.567 138 I HA -0.060 4.124 4.170 0.022 0.000 0.257 138 I C 2.423 178.415 176.117 -0.209 0.000 1.184 138 I CA 1.660 62.763 61.300 -0.327 0.000 1.451 138 I CB -0.590 37.012 38.000 -0.663 0.000 1.089 138 I HN 0.852 nan 8.210 nan 0.000 0.441 139 A N 0.167 122.926 122.820 -0.101 0.000 1.978 139 A HA -0.256 4.077 4.320 0.022 0.000 0.220 139 A C 1.897 179.431 177.584 -0.083 0.000 1.170 139 A CA 2.032 54.015 52.037 -0.090 0.000 0.636 139 A CB -0.623 18.344 19.000 -0.056 0.000 0.810 139 A HN 0.477 nan 8.150 nan 0.000 0.448 140 D N -0.469 119.898 120.400 -0.055 0.000 2.310 140 D HA -0.093 4.561 4.640 0.022 0.000 0.212 140 D C 1.651 177.910 176.300 -0.068 0.000 0.965 140 D CA 0.766 54.732 54.000 -0.057 0.000 0.879 140 D CB -0.155 40.619 40.800 -0.044 0.000 0.921 140 D HN 0.340 nan 8.370 nan 0.000 0.510 141 M N 0.303 119.850 119.600 -0.088 0.000 2.394 141 M HA -0.036 4.457 4.480 0.022 0.000 0.264 141 M C 0.918 177.143 176.300 -0.126 0.000 1.073 141 M CA 0.399 55.633 55.300 -0.111 0.000 1.111 141 M CB -0.719 31.771 32.600 -0.183 0.000 1.401 141 M HN -0.238 nan 8.290 nan 0.000 0.448 142 K N 1.354 121.680 120.400 -0.122 0.000 2.436 142 K HA 0.236 4.570 4.320 0.022 0.000 0.282 142 K C 1.085 177.627 176.600 -0.096 0.000 1.044 142 K CA 1.047 57.265 56.287 -0.115 0.000 1.028 142 K CB -0.325 32.113 32.500 -0.103 0.000 0.919 142 K HN 0.484 nan 8.250 nan 0.000 0.474 143 G N 3.259 112.000 108.800 -0.098 0.000 2.175 143 G HA2 -0.319 3.655 3.960 0.022 0.000 0.265 143 G HA3 -0.319 3.655 3.960 0.022 0.000 0.265 143 G C -0.057 174.796 174.900 -0.078 0.000 0.979 143 G CA 0.429 45.479 45.100 -0.084 0.000 0.663 143 G HN 0.597 nan 8.290 nan 0.000 0.533 144 L N 0.900 122.073 121.223 -0.083 0.000 2.513 144 L HA 0.423 4.777 4.340 0.022 0.000 0.272 144 L C 0.752 177.580 176.870 -0.070 0.000 1.187 144 L CA 0.266 55.062 54.840 -0.072 0.000 0.895 144 L CB 0.305 42.322 42.059 -0.070 0.000 1.147 144 L HN 0.178 nan 8.230 nan 0.000 0.483 145 K N 6.178 126.542 120.400 -0.060 0.000 2.262 145 K HA 0.254 4.588 4.320 0.022 0.000 0.288 145 K C -0.922 175.646 176.600 -0.053 0.000 1.090 145 K CA -0.413 55.840 56.287 -0.057 0.000 0.918 145 K CB 0.380 32.849 32.500 -0.051 0.000 1.139 145 K HN 0.400 nan 8.250 nan 0.000 0.462 146 L N 3.874 125.066 121.223 -0.051 0.000 2.280 146 L HA 0.245 4.598 4.340 0.022 0.000 0.287 146 L C -0.079 176.777 176.870 -0.023 0.000 1.023 146 L CA -0.460 54.359 54.840 -0.035 0.000 0.819 146 L CB 0.814 42.853 42.059 -0.034 0.000 1.212 146 L HN 0.436 nan 8.230 nan 0.000 0.420 147 R N 4.486 124.968 120.500 -0.029 0.000 2.590 147 R HA 0.440 4.794 4.340 0.022 0.000 0.274 147 R C -1.179 175.137 176.300 0.027 0.000 1.061 147 R CA 0.175 56.265 56.100 -0.017 0.000 1.081 147 R CB 0.555 30.824 30.300 -0.051 0.000 0.984 147 R HN 0.598 nan 8.270 nan 0.000 0.448 148 V N 1.526 121.466 119.914 0.044 0.000 3.040 148 V HA 0.676 4.810 4.120 0.022 0.000 0.312 148 V C -2.545 173.598 176.094 0.081 0.000 1.115 148 V CA -2.456 59.892 62.300 0.079 0.000 0.998 148 V CB 2.053 33.925 31.823 0.082 0.000 1.042 148 V HN 0.700 nan 8.190 nan 0.000 0.433 149 P HA 0.187 nan 4.420 nan 0.000 0.275 149 P C -0.522 176.813 177.300 0.059 0.000 1.266 149 P CA -0.340 62.812 63.100 0.085 0.000 0.793 149 P CB 0.415 32.157 31.700 0.070 0.000 1.074 150 N N -0.126 118.602 118.700 0.047 0.000 2.971 150 N HA 0.304 5.058 4.740 0.022 0.000 0.294 150 N C -0.332 175.188 175.510 0.016 0.000 1.210 150 N CA 0.353 53.420 53.050 0.028 0.000 1.157 150 N CB -0.717 37.784 38.487 0.023 0.000 1.450 150 N HN 0.401 nan 8.380 nan 0.000 0.527 151 A N -0.360 122.477 122.820 0.028 0.000 2.488 151 A HA 0.635 4.969 4.320 0.022 0.000 0.295 151 A C 0.740 178.358 177.584 0.057 0.000 1.045 151 A CA -0.573 51.482 52.037 0.030 0.000 0.703 151 A CB 1.013 20.031 19.000 0.030 0.000 1.271 151 A HN 0.292 nan 8.150 nan 0.000 0.400 152 A N 1.365 124.226 122.820 0.068 0.000 1.933 152 A HA -0.023 4.310 4.320 0.022 0.000 0.218 152 A C 2.085 179.753 177.584 0.139 0.000 1.175 152 A CA 2.816 54.912 52.037 0.099 0.000 0.628 152 A CB -1.064 18.011 19.000 0.124 0.000 0.814 152 A HN 1.501 nan 8.150 nan 0.000 0.444 153 T N -0.962 113.697 114.554 0.175 0.000 2.821 153 T HA -0.126 4.238 4.350 0.022 0.000 0.267 153 T C 1.526 176.338 174.700 0.187 0.000 1.046 153 T CA 1.528 63.771 62.100 0.238 0.000 1.139 153 T CB -0.600 68.403 68.868 0.224 0.000 0.871 153 T HN 0.538 nan 8.240 nan 0.000 0.454 154 N N 1.524 120.314 118.700 0.150 0.000 2.216 154 N HA 0.089 4.842 4.740 0.022 0.000 0.183 154 N C 1.614 177.216 175.510 0.153 0.000 1.017 154 N CA 0.506 53.663 53.050 0.179 0.000 0.861 154 N CB -0.535 38.037 38.487 0.143 0.000 0.986 154 N HN 0.182 nan 8.380 nan 0.000 0.428 155 L N 0.970 122.242 121.223 0.082 0.000 2.042 155 L HA -0.039 4.315 4.340 0.022 0.000 0.210 155 L C 1.995 178.853 176.870 -0.021 0.000 1.076 155 L CA 1.513 56.369 54.840 0.026 0.000 0.749 155 L CB -0.976 41.091 42.059 0.014 0.000 0.893 155 L HN 0.186 nan 8.230 nan 0.000 0.432 156 A N -1.343 121.444 122.820 -0.054 0.000 1.902 156 A HA -0.285 4.048 4.320 0.022 0.000 0.217 156 A C 2.296 179.843 177.584 -0.062 0.000 1.181 156 A CA 1.759 53.669 52.037 -0.211 0.000 0.623 156 A CB -1.243 17.219 19.000 -0.896 0.000 0.818 156 A HN 0.663 nan 8.150 nan 0.000 0.443 157 Y N 0.914 121.173 120.300 -0.069 0.000 2.081 157 Y HA -0.201 4.361 4.550 0.020 0.000 0.280 157 Y C 2.621 178.516 175.900 -0.008 0.000 1.163 157 Y CA 1.556 59.663 58.100 0.012 0.000 1.135 157 Y CB -0.875 37.605 38.460 0.033 0.000 0.970 157 Y HN 0.303 nan 8.280 nan 0.000 0.498 158 A N 0.595 123.273 122.820 -0.236 0.000 1.883 158 A HA -0.255 4.079 4.320 0.022 0.000 0.217 158 A C 2.391 179.801 177.584 -0.290 0.000 1.186 158 A CA 2.188 54.027 52.037 -0.330 0.000 0.624 158 A CB -0.934 17.989 19.000 -0.129 0.000 0.822 158 A HN 0.572 nan 8.150 nan 0.000 0.444 159 K N -1.714 118.549 120.400 -0.229 0.000 2.026 159 K HA -0.183 4.150 4.320 0.022 0.000 0.208 159 K C 1.802 178.183 176.600 -0.364 0.000 1.048 159 K CA 1.854 57.958 56.287 -0.305 0.000 0.929 159 K CB -0.339 31.941 32.500 -0.366 0.000 0.713 159 K HN 0.550 nan 8.250 nan 0.000 0.439 160 Y N 0.153 120.305 120.300 -0.247 0.000 2.439 160 Y HA -0.114 4.449 4.550 0.022 0.000 0.292 160 Y C 1.918 177.685 175.900 -0.223 0.000 1.130 160 Y CA 0.879 58.860 58.100 -0.198 0.000 1.254 160 Y CB 0.171 38.540 38.460 -0.151 0.000 1.000 160 Y HN 0.022 nan 8.280 nan 0.000 0.554 161 V N -3.504 116.287 119.914 -0.205 0.000 3.623 161 V HA 0.433 4.566 4.120 0.022 0.000 0.271 161 V C 1.549 177.459 176.094 -0.307 0.000 1.248 161 V CA 0.919 63.025 62.300 -0.322 0.000 1.156 161 V CB -0.351 31.176 31.823 -0.494 0.000 0.870 161 V HN 0.429 nan 8.190 nan 0.000 0.453 162 G N -0.603 108.043 108.800 -0.257 0.000 2.179 162 G HA2 -0.014 3.960 3.960 0.022 0.000 0.220 162 G HA3 -0.014 3.960 3.960 0.022 0.000 0.220 162 G C 0.371 175.154 174.900 -0.196 0.000 0.990 162 G CA 0.111 45.083 45.100 -0.214 0.000 0.646 162 G HN 1.470 nan 8.290 nan 0.000 0.517 163 A N -0.148 122.542 122.820 -0.217 0.000 2.259 163 A HA 0.804 5.138 4.320 0.022 0.000 0.278 163 A C 0.832 178.327 177.584 -0.149 0.000 1.107 163 A CA 0.798 52.731 52.037 -0.172 0.000 0.828 163 A CB 0.942 19.834 19.000 -0.180 0.000 1.111 163 A HN 1.400 nan 8.150 nan 0.000 0.498 164 S N 1.583 117.214 115.700 -0.115 0.000 2.488 164 S HA 0.529 5.012 4.470 0.022 0.000 0.310 164 S C -2.644 171.908 174.600 -0.081 0.000 1.093 164 S CA -1.646 56.496 58.200 -0.097 0.000 1.129 164 S CB 0.218 63.370 63.200 -0.080 0.000 0.989 164 S HN 0.493 nan 8.310 nan 0.000 0.479 165 P HA 0.291 nan 4.420 nan 0.000 0.279 165 P C -0.900 176.376 177.300 -0.040 0.000 1.239 165 P CA -0.361 62.706 63.100 -0.056 0.000 0.789 165 P CB 0.998 32.666 31.700 -0.054 0.000 0.933 166 T N 4.516 119.054 114.554 -0.026 0.000 2.892 166 T HA 0.385 4.748 4.350 0.022 0.000 0.311 166 T C -2.600 172.099 174.700 -0.003 0.000 1.033 166 T CA -1.520 60.569 62.100 -0.019 0.000 0.991 166 T CB 0.976 69.829 68.868 -0.024 0.000 0.981 166 T HN 0.285 nan 8.240 nan 0.000 0.457 167 P HA 0.446 nan 4.420 nan 0.000 0.276 167 P C -0.606 176.709 177.300 0.024 0.000 1.230 167 P CA -0.507 62.606 63.100 0.020 0.000 0.776 167 P CB 0.582 32.293 31.700 0.018 0.000 0.888 168 M N 0.488 120.114 119.600 0.042 0.000 2.643 168 M HA 0.731 5.225 4.480 0.022 0.000 0.276 168 M C -1.414 174.939 176.300 0.087 0.000 1.200 168 M CA -1.242 54.089 55.300 0.051 0.000 0.863 168 M CB 1.891 34.512 32.600 0.035 0.000 1.711 168 M HN 0.208 nan 8.290 nan 0.000 0.492 169 A N 1.381 124.258 122.820 0.095 0.000 2.483 169 A HA 0.313 4.647 4.320 0.022 0.000 0.238 169 A C 0.378 178.090 177.584 0.213 0.000 1.070 169 A CA -0.219 51.904 52.037 0.143 0.000 0.770 169 A CB -0.190 18.881 19.000 0.118 0.000 1.008 169 A HN 0.875 nan 8.150 nan 0.000 0.497 170 F N 2.663 122.669 119.950 0.095 0.000 2.120 170 F HA -0.256 4.282 4.527 0.018 0.000 0.300 170 F C 2.667 178.566 175.800 0.165 0.000 1.095 170 F CA 2.592 60.679 58.000 0.144 0.000 1.249 170 F CB -0.506 38.577 39.000 0.137 0.000 0.995 170 F HN 0.620 nan 8.300 nan 0.000 0.480 171 S N -0.752 115.041 115.700 0.156 0.000 2.442 171 S HA -0.160 4.324 4.470 0.022 0.000 0.236 171 S C 1.538 176.156 174.600 0.030 0.000 1.007 171 S CA 1.313 59.537 58.200 0.041 0.000 0.965 171 S CB -0.475 62.773 63.200 0.081 0.000 0.773 171 S HN 0.473 nan 8.310 nan 0.000 0.504 172 E N 0.868 121.102 120.200 0.056 0.000 2.474 172 E HA 0.219 4.582 4.350 0.022 0.000 0.194 172 E C 1.960 178.582 176.600 0.037 0.000 1.041 172 E CA 0.139 56.568 56.400 0.048 0.000 0.874 172 E CB -0.218 29.508 29.700 0.044 0.000 0.914 172 E HN 0.470 nan 8.360 nan 0.000 0.498 173 V N 0.683 120.614 119.914 0.029 0.000 2.307 173 V HA -0.262 3.871 4.120 0.022 0.000 0.245 173 V C 2.171 178.218 176.094 -0.078 0.000 1.045 173 V CA 1.646 63.904 62.300 -0.071 0.000 1.024 173 V CB -0.681 31.044 31.823 -0.162 0.000 0.651 173 V HN 0.241 nan 8.190 nan 0.000 0.449 174 Y N 0.593 120.902 120.300 0.016 0.000 2.128 174 Y HA -0.256 4.303 4.550 0.016 0.000 0.284 174 Y C 2.231 178.120 175.900 -0.017 0.000 1.154 174 Y CA 1.878 60.022 58.100 0.073 0.000 1.149 174 Y CB -0.165 38.376 38.460 0.135 0.000 0.976 174 Y HN 0.142 nan 8.280 nan 0.000 0.505 175 L N -0.524 120.824 121.223 0.208 0.000 2.156 175 L HA -0.150 4.204 4.340 0.022 0.000 0.208 175 L C 2.776 179.633 176.870 -0.022 0.000 1.095 175 L CA 0.857 55.761 54.840 0.107 0.000 0.770 175 L CB -0.904 41.224 42.059 0.114 0.000 0.914 175 L HN 0.315 nan 8.230 nan 0.000 0.439 176 A N 0.440 123.233 122.820 -0.045 0.000 1.908 176 A HA -0.170 4.164 4.320 0.022 0.000 0.218 176 A C 2.254 179.763 177.584 -0.125 0.000 1.181 176 A CA 1.541 53.532 52.037 -0.075 0.000 0.627 176 A CB -0.648 18.307 19.000 -0.075 0.000 0.818 176 A HN 0.373 nan 8.150 nan 0.000 0.445 177 L N -1.239 119.862 121.223 -0.203 0.000 2.072 177 L HA -0.186 4.167 4.340 0.022 0.000 0.205 177 L C 2.867 179.605 176.870 -0.220 0.000 1.079 177 L CA 1.653 56.349 54.840 -0.241 0.000 0.752 177 L CB -0.581 41.263 42.059 -0.357 0.000 0.906 177 L HN 0.574 nan 8.230 nan 0.000 0.436 178 Q N 0.271 119.911 119.800 -0.267 0.000 2.084 178 Q HA -0.198 4.156 4.340 0.022 0.000 0.202 178 Q C 1.992 177.930 176.000 -0.104 0.000 0.978 178 Q CA 2.203 57.877 55.803 -0.215 0.000 0.844 178 Q CB 0.032 28.653 28.738 -0.195 0.000 0.898 178 Q HN 0.570 nan 8.270 nan 0.000 0.426 179 T N -2.145 112.363 114.554 -0.076 0.000 3.148 179 T HA 0.059 4.423 4.350 0.022 0.000 0.253 179 T C 0.498 175.169 174.700 -0.049 0.000 1.134 179 T CA 0.428 62.500 62.100 -0.046 0.000 1.051 179 T CB -0.022 68.829 68.868 -0.029 0.000 0.959 179 T HN 0.380 nan 8.240 nan 0.000 0.525 180 N N 0.505 119.164 118.700 -0.067 0.000 2.714 180 N HA -0.223 4.531 4.740 0.022 0.000 0.250 180 N C 1.119 176.599 175.510 -0.050 0.000 1.117 180 N CA 0.784 53.800 53.050 -0.058 0.000 0.719 180 N CB -1.449 37.013 38.487 -0.042 0.000 1.081 180 N HN 0.703 nan 8.380 nan 0.000 0.557 181 A N -0.340 122.450 122.820 -0.050 0.000 1.933 181 A HA 0.019 4.353 4.320 0.022 0.000 0.218 181 A C 1.265 178.820 177.584 -0.048 0.000 1.175 181 A CA 1.928 53.940 52.037 -0.042 0.000 0.628 181 A CB 0.025 19.003 19.000 -0.037 0.000 0.814 181 A HN 0.474 nan 8.150 nan 0.000 0.444 182 V N -4.626 115.250 119.914 -0.062 0.000 3.019 182 V HA 0.574 4.707 4.120 0.022 0.000 0.317 182 V C -0.172 175.880 176.094 -0.069 0.000 1.094 182 V CA -0.563 61.698 62.300 -0.064 0.000 1.000 182 V CB 1.676 33.456 31.823 -0.072 0.000 1.060 182 V HN 0.142 nan 8.190 nan 0.000 0.443 183 D N 1.007 121.371 120.400 -0.061 0.000 2.367 183 D HA 0.413 5.066 4.640 0.022 0.000 0.207 183 D C 0.667 176.936 176.300 -0.051 0.000 1.034 183 D CA 1.496 55.465 54.000 -0.052 0.000 0.861 183 D CB 1.192 41.965 40.800 -0.046 0.000 0.943 183 D HN 1.048 nan 8.370 nan 0.000 0.515 184 G N 0.089 108.848 108.800 -0.067 0.000 2.441 184 G HA2 0.465 4.438 3.960 0.022 0.000 0.294 184 G HA3 0.465 4.438 3.960 0.022 0.000 0.294 184 G C -1.803 173.049 174.900 -0.080 0.000 1.393 184 G CA -0.678 44.386 45.100 -0.060 0.000 0.796 184 G HN 0.076 nan 8.290 nan 0.000 0.494 185 Q N -1.446 118.315 119.800 -0.064 0.000 2.707 185 Q HA 0.757 5.111 4.340 0.022 0.000 0.307 185 Q C -1.557 174.480 176.000 0.062 0.000 0.934 185 Q CA -0.959 54.817 55.803 -0.045 0.000 0.753 185 Q CB 1.457 30.072 28.738 -0.205 0.000 1.478 185 Q HN 0.783 nan 8.270 nan 0.000 0.458 186 E N 0.104 120.383 120.200 0.131 0.000 2.278 186 E HA 0.796 5.159 4.350 0.022 0.000 0.272 186 E C -1.372 175.357 176.600 0.215 0.000 0.890 186 E CA -0.476 56.054 56.400 0.218 0.000 0.770 186 E CB 1.751 31.637 29.700 0.310 0.000 1.212 186 E HN 0.731 nan 8.360 nan 0.000 0.415 187 N N 1.407 120.225 118.700 0.197 0.000 3.185 187 N HA 0.423 5.176 4.740 0.022 0.000 0.238 187 N C -2.938 172.641 175.510 0.115 0.000 1.451 187 N CA -1.780 51.372 53.050 0.171 0.000 0.888 187 N CB 2.054 40.747 38.487 0.344 0.000 1.413 187 N HN 0.316 nan 8.380 nan 0.000 0.511 188 P HA 0.153 nan 4.420 nan 0.000 0.272 188 P C 0.524 177.928 177.300 0.173 0.000 1.230 188 P CA -0.224 62.921 63.100 0.076 0.000 0.788 188 P CB 0.618 32.334 31.700 0.026 0.000 0.949 189 L N 1.027 122.371 121.223 0.201 0.000 2.127 189 L HA -0.255 4.099 4.340 0.022 0.000 0.211 189 L C 2.248 179.308 176.870 0.316 0.000 1.089 189 L CA 2.052 57.093 54.840 0.334 0.000 0.757 189 L CB -1.061 41.224 42.059 0.378 0.000 0.899 189 L HN 0.443 nan 8.230 nan 0.000 0.434 190 A N -0.044 122.874 122.820 0.163 0.000 1.969 190 A HA -0.059 4.275 4.320 0.022 0.000 0.218 190 A C 2.525 180.149 177.584 0.066 0.000 1.169 190 A CA 1.488 53.528 52.037 0.005 0.000 0.635 190 A CB -0.462 18.378 19.000 -0.267 0.000 0.810 190 A HN 0.396 nan 8.150 nan 0.000 0.445 191 A N -0.569 122.346 122.820 0.158 0.000 1.929 191 A HA 0.087 4.421 4.320 0.022 0.000 0.216 191 A C 2.145 179.776 177.584 0.078 0.000 1.176 191 A CA 1.463 53.597 52.037 0.162 0.000 0.628 191 A CB -0.739 18.423 19.000 0.270 0.000 0.816 191 A HN 0.334 nan 8.150 nan 0.000 0.444 192 V N 0.233 120.278 119.914 0.219 0.000 2.407 192 V HA -0.319 3.815 4.120 0.022 0.000 0.248 192 V C 2.702 179.017 176.094 0.369 0.000 1.055 192 V CA 2.352 64.803 62.300 0.250 0.000 1.049 192 V CB -0.755 31.159 31.823 0.151 0.000 0.662 192 V HN 0.787 nan 8.190 nan 0.000 0.455 193 Q N -0.022 120.071 119.800 0.488 0.000 1.994 193 Q HA -0.174 4.180 4.340 0.022 0.000 0.198 193 Q C 2.326 178.456 176.000 0.216 0.000 0.976 193 Q CA 1.862 57.941 55.803 0.461 0.000 0.828 193 Q CB -0.302 28.450 28.738 0.022 0.000 0.894 193 Q HN 0.576 nan 8.270 nan 0.000 0.432 194 A N 0.738 123.574 122.820 0.027 0.000 1.908 194 A HA -0.195 4.138 4.320 0.022 0.000 0.218 194 A C 1.944 179.448 177.584 -0.133 0.000 1.181 194 A CA 1.566 53.570 52.037 -0.055 0.000 0.627 194 A CB -0.435 18.532 19.000 -0.055 0.000 0.818 194 A HN 0.458 nan 8.150 nan 0.000 0.445 195 Q N -0.903 118.714 119.800 -0.306 0.000 2.403 195 Q HA 0.045 4.399 4.340 0.022 0.000 0.203 195 Q C -0.300 175.466 176.000 -0.390 0.000 0.932 195 Q CA 0.326 55.791 55.803 -0.564 0.000 0.945 195 Q CB 0.213 28.115 28.738 -1.393 0.000 1.045 195 Q HN 0.636 nan 8.270 nan 0.000 0.511 196 K N 0.029 120.320 120.400 -0.180 0.000 3.069 196 K HA -0.183 4.151 4.320 0.022 0.000 0.267 196 K C 0.260 176.817 176.600 -0.072 0.000 1.082 196 K CA 0.442 56.593 56.287 -0.226 0.000 0.782 196 K CB -1.826 30.548 32.500 -0.209 0.000 1.230 196 K HN 0.162 nan 8.250 nan 0.000 0.488 197 F N 0.045 120.019 119.950 0.040 0.000 2.333 197 F HA -0.151 4.386 4.527 0.018 0.000 0.300 197 F C 2.307 178.051 175.800 -0.095 0.000 1.083 197 F CA 1.342 59.318 58.000 -0.041 0.000 1.395 197 F CB -1.117 37.883 39.000 0.000 0.000 1.056 197 F HN 0.388 nan 8.300 nan 0.000 0.529 198 Y N -0.271 120.137 120.300 0.180 0.000 2.497 198 Y HA -0.028 4.537 4.550 0.025 0.000 0.292 198 Y C 1.670 177.610 175.900 0.068 0.000 1.137 198 Y CA 0.622 58.760 58.100 0.062 0.000 1.285 198 Y CB -1.541 37.008 38.460 0.148 0.000 0.991 198 Y HN 0.144 nan 8.280 nan 0.000 0.556 199 E N 0.655 120.662 120.200 -0.321 0.000 2.274 199 E HA -0.049 4.315 4.350 0.022 0.000 0.194 199 E C 1.172 177.712 176.600 -0.100 0.000 0.996 199 E CA 1.347 57.653 56.400 -0.158 0.000 0.840 199 E CB 0.123 29.753 29.700 -0.116 0.000 0.772 199 E HN 0.576 nan 8.360 nan 0.000 0.491 200 V N -2.262 117.560 119.914 -0.154 0.000 3.166 200 V HA 0.254 4.387 4.120 0.022 0.000 0.332 200 V C -0.357 175.655 176.094 -0.138 0.000 1.434 200 V CA -0.550 61.628 62.300 -0.203 0.000 1.121 200 V CB 0.418 31.977 31.823 -0.440 0.000 1.062 200 V HN -0.082 nan 8.190 nan 0.000 0.489 201 Q N 1.039 120.796 119.800 -0.071 0.000 2.274 201 Q HA 0.413 4.766 4.340 0.022 0.000 0.268 201 Q C -0.005 175.968 176.000 -0.044 0.000 1.015 201 Q CA -0.168 55.613 55.803 -0.036 0.000 0.775 201 Q CB 2.962 31.686 28.738 -0.022 0.000 1.256 201 Q HN 0.429 nan 8.270 nan 0.000 0.442 202 K N 1.675 122.035 120.400 -0.066 0.000 2.365 202 K HA 0.130 4.464 4.320 0.022 0.000 0.197 202 K C -0.485 175.753 176.600 -0.605 0.000 1.042 202 K CA 0.858 56.950 56.287 -0.326 0.000 0.987 202 K CB 0.494 32.735 32.500 -0.432 0.000 0.779 202 K HN 0.283 nan 8.250 nan 0.000 0.484 203 F N 0.322 120.262 119.950 -0.017 0.000 2.576 203 F HA 0.399 4.938 4.527 0.021 0.000 0.313 203 F C -0.897 174.882 175.800 -0.035 0.000 1.078 203 F CA -1.372 56.618 58.000 -0.016 0.000 0.921 203 F CB 1.757 40.753 39.000 -0.008 0.000 1.232 203 F HN -0.271 nan 8.300 nan 0.000 0.459 204 L N 2.667 123.976 121.223 0.144 0.000 2.406 204 L HA 0.919 5.273 4.340 0.022 0.000 0.272 204 L C -1.262 175.636 176.870 0.046 0.000 0.980 204 L CA -0.569 54.302 54.840 0.051 0.000 0.831 204 L CB 1.397 43.435 42.059 -0.035 0.000 1.253 204 L HN 0.671 nan 8.230 nan 0.000 0.406 205 A N 5.858 128.701 122.820 0.039 0.000 2.318 205 A HA 0.738 5.072 4.320 0.022 0.000 0.324 205 A C -0.372 177.195 177.584 -0.030 0.000 1.170 205 A CA -0.649 51.385 52.037 -0.005 0.000 0.810 205 A CB 0.967 19.990 19.000 0.039 0.000 1.198 205 A HN 0.661 nan 8.150 nan 0.000 0.484 206 M N 3.876 123.408 119.600 -0.113 0.000 3.213 206 M HA 0.112 4.606 4.480 0.022 0.000 0.275 206 M C 1.333 177.607 176.300 -0.044 0.000 1.424 206 M CA 0.154 55.415 55.300 -0.064 0.000 1.561 206 M CB -0.895 31.642 32.600 -0.105 0.000 1.109 206 M HN 0.890 nan 8.290 nan 0.000 0.552 207 T N -2.374 112.175 114.554 -0.008 0.000 3.043 207 T HA 0.007 4.370 4.350 0.022 0.000 0.263 207 T C 0.923 175.711 174.700 0.146 0.000 1.094 207 T CA 0.169 62.248 62.100 -0.035 0.000 1.127 207 T CB -0.100 68.818 68.868 0.083 0.000 0.905 207 T HN 0.601 nan 8.240 nan 0.000 0.490 208 N N 2.356 121.113 118.700 0.095 0.000 2.721 208 N HA -0.198 4.556 4.740 0.022 0.000 0.249 208 N C 0.636 176.092 175.510 -0.090 0.000 1.072 208 N CA 1.159 54.232 53.050 0.039 0.000 0.710 208 N CB -1.374 37.199 38.487 0.142 0.000 0.993 208 N HN 0.865 nan 8.380 nan 0.000 0.547 209 H N -1.092 117.781 119.070 -0.328 0.000 2.465 209 H HA 0.274 4.843 4.556 0.021 0.000 0.289 209 H C 0.753 175.677 175.328 -0.673 0.000 1.022 209 H CA 0.436 55.987 56.048 -0.828 0.000 1.340 209 H CB 0.714 29.892 29.762 -0.972 0.000 1.437 209 H HN 0.297 nan 8.280 nan 0.000 0.539 210 I N 2.011 122.152 120.570 -0.715 0.000 2.656 210 I HA 0.134 4.318 4.170 0.022 0.000 0.292 210 I C -1.149 174.813 176.117 -0.259 0.000 1.144 210 I CA -1.079 59.993 61.300 -0.380 0.000 1.038 210 I CB 3.455 41.277 38.000 -0.296 0.000 1.244 210 I HN 0.003 nan 8.210 nan 0.000 0.420 211 L N 6.495 127.661 121.223 -0.095 0.000 2.272 211 L HA 0.532 4.885 4.340 0.022 0.000 0.289 211 L C -0.906 175.968 176.870 0.006 0.000 1.032 211 L CA -0.120 54.724 54.840 0.006 0.000 0.810 211 L CB 0.870 42.993 42.059 0.108 0.000 1.205 211 L HN 0.555 nan 8.230 nan 0.000 0.422 212 N N 3.636 122.287 118.700 -0.081 0.000 2.421 212 N HA 0.277 5.031 4.740 0.022 0.000 0.285 212 N C -0.477 174.950 175.510 -0.138 0.000 1.027 212 N CA -0.428 52.539 53.050 -0.139 0.000 0.918 212 N CB 1.723 40.056 38.487 -0.257 0.000 1.152 212 N HN 0.603 nan 8.380 nan 0.000 0.485 213 D N 0.520 120.885 120.400 -0.058 0.000 2.539 213 D HA 0.394 5.048 4.640 0.022 0.000 0.276 213 D C -0.548 175.639 176.300 -0.189 0.000 1.206 213 D CA -0.381 53.587 54.000 -0.052 0.000 1.081 213 D CB 0.742 41.608 40.800 0.111 0.000 1.142 213 D HN 0.227 nan 8.370 nan 0.000 0.595 214 Q N -0.812 118.878 119.800 -0.184 0.000 2.281 214 Q HA 0.487 4.840 4.340 0.022 0.000 0.263 214 Q C -1.643 174.328 176.000 -0.048 0.000 0.989 214 Q CA -0.325 55.346 55.803 -0.221 0.000 0.852 214 Q CB 1.517 29.950 28.738 -0.509 0.000 1.337 214 Q HN 0.497 nan 8.270 nan 0.000 0.418 215 L N 3.625 124.892 121.223 0.073 0.000 2.309 215 L HA 0.510 4.864 4.340 0.022 0.000 0.282 215 L C -0.721 176.308 176.870 0.265 0.000 1.036 215 L CA -0.937 54.009 54.840 0.176 0.000 0.806 215 L CB 0.996 43.124 42.059 0.115 0.000 1.220 215 L HN 0.680 nan 8.230 nan 0.000 0.429 216 Y N 3.941 124.328 120.300 0.145 0.000 2.404 216 Y HA 0.394 4.959 4.550 0.025 0.000 0.344 216 Y C 0.038 175.899 175.900 -0.065 0.000 0.995 216 Y CA -0.254 57.863 58.100 0.029 0.000 1.201 216 Y CB 0.735 39.132 38.460 -0.105 0.000 1.151 216 Y HN 0.333 nan 8.280 nan 0.000 0.517 217 L N 4.639 125.841 121.223 -0.034 0.000 2.346 217 L HA 0.709 5.062 4.340 0.022 0.000 0.274 217 L C -0.792 176.016 176.870 -0.103 0.000 1.007 217 L CA -1.143 53.669 54.840 -0.046 0.000 0.818 217 L CB 1.961 44.021 42.059 0.002 0.000 1.284 217 L HN 0.314 nan 8.230 nan 0.000 0.424 218 V N 1.743 121.559 119.914 -0.163 0.000 2.735 218 V HA 0.395 4.528 4.120 0.022 0.000 0.310 218 V C 0.015 175.939 176.094 -0.284 0.000 1.061 218 V CA -0.375 61.726 62.300 -0.333 0.000 0.913 218 V CB 2.339 33.939 31.823 -0.371 0.000 1.005 218 V HN 0.832 nan 8.190 nan 0.000 0.428 219 S N 4.814 120.327 115.700 -0.311 0.000 2.525 219 S HA 0.096 4.580 4.470 0.022 0.000 0.285 219 S C 1.199 175.733 174.600 -0.110 0.000 1.283 219 S CA -0.012 58.081 58.200 -0.179 0.000 1.072 219 S CB 0.231 63.326 63.200 -0.174 0.000 0.867 219 S HN 0.870 nan 8.310 nan 0.000 0.492 220 N N 3.823 122.491 118.700 -0.054 0.000 2.205 220 N HA -0.100 4.654 4.740 0.022 0.000 0.186 220 N C 1.516 177.036 175.510 0.018 0.000 1.015 220 N CA 1.193 54.253 53.050 0.015 0.000 0.862 220 N CB -0.185 38.308 38.487 0.010 0.000 0.986 220 N HN 0.665 nan 8.380 nan 0.000 0.429 221 E N -0.214 119.976 120.200 -0.016 0.000 2.153 221 E HA -0.087 4.277 4.350 0.022 0.000 0.194 221 E C 1.583 178.178 176.600 -0.007 0.000 0.988 221 E CA 1.085 57.478 56.400 -0.011 0.000 0.811 221 E CB -0.381 29.306 29.700 -0.021 0.000 0.746 221 E HN 0.417 nan 8.360 nan 0.000 0.466 222 T N 0.240 114.774 114.554 -0.033 0.000 2.894 222 T HA -0.082 4.281 4.350 0.022 0.000 0.258 222 T C 1.691 176.397 174.700 0.010 0.000 1.043 222 T CA 0.563 62.641 62.100 -0.037 0.000 1.141 222 T CB -0.382 68.401 68.868 -0.142 0.000 0.873 222 T HN 0.130 nan 8.240 nan 0.000 0.449 223 Y N 2.264 122.485 120.300 -0.131 0.000 2.224 223 Y HA -0.069 4.495 4.550 0.023 0.000 0.289 223 Y C 2.056 177.918 175.900 -0.065 0.000 1.146 223 Y CA 1.186 59.229 58.100 -0.094 0.000 1.182 223 Y CB -0.121 38.296 38.460 -0.072 0.000 0.983 223 Y HN -0.083 nan 8.280 nan 0.000 0.524 224 K N 0.703 121.116 120.400 0.021 0.000 2.283 224 K HA -0.160 4.173 4.320 0.022 0.000 0.202 224 K C 1.865 178.428 176.600 -0.063 0.000 1.048 224 K CA 1.570 57.828 56.287 -0.048 0.000 0.948 224 K CB -0.496 32.004 32.500 -0.000 0.000 0.742 224 K HN 0.738 nan 8.250 nan 0.000 0.458 225 E N 0.139 120.318 120.200 -0.035 0.000 2.371 225 E HA -0.053 4.311 4.350 0.022 0.000 0.194 225 E C -0.115 176.463 176.600 -0.036 0.000 1.012 225 E CA 0.068 56.471 56.400 0.005 0.000 0.860 225 E CB 0.014 29.760 29.700 0.077 0.000 0.811 225 E HN 0.124 nan 8.360 nan 0.000 0.502 226 L N 2.908 124.027 121.223 -0.173 0.000 2.367 226 L HA 0.303 4.656 4.340 0.022 0.000 0.275 226 L C -2.089 174.662 176.870 -0.198 0.000 1.129 226 L CA -2.246 52.421 54.840 -0.289 0.000 0.839 226 L CB 0.494 42.343 42.059 -0.349 0.000 1.133 226 L HN -0.060 nan 8.230 nan 0.000 0.453 227 P HA -0.071 nan 4.420 nan 0.000 0.268 227 P C 0.495 177.720 177.300 -0.125 0.000 1.208 227 P CA -0.157 62.892 63.100 -0.084 0.000 0.777 227 P CB 0.562 32.246 31.700 -0.027 0.000 0.875 228 E N 2.293 122.429 120.200 -0.107 0.000 2.204 228 E HA -0.242 4.121 4.350 0.022 0.000 0.195 228 E C 0.928 177.476 176.600 -0.087 0.000 0.990 228 E CA 1.512 57.840 56.400 -0.119 0.000 0.821 228 E CB -0.189 29.460 29.700 -0.085 0.000 0.750 228 E HN 0.505 nan 8.360 nan 0.000 0.477 229 D N 0.319 120.684 120.400 -0.060 0.000 2.178 229 D HA -0.178 4.475 4.640 0.022 0.000 0.202 229 D C 2.251 178.526 176.300 -0.041 0.000 0.974 229 D CA 0.559 54.536 54.000 -0.038 0.000 0.841 229 D CB -0.646 40.141 40.800 -0.022 0.000 0.953 229 D HN 0.307 nan 8.370 nan 0.000 0.478 230 L N -0.061 121.121 121.223 -0.068 0.000 2.179 230 L HA -0.086 4.268 4.340 0.022 0.000 0.208 230 L C 2.797 179.626 176.870 -0.068 0.000 1.096 230 L CA 0.711 55.504 54.840 -0.079 0.000 0.779 230 L CB -0.430 41.542 42.059 -0.144 0.000 0.922 230 L HN -0.039 nan 8.230 nan 0.000 0.443 231 Q N 0.273 119.989 119.800 -0.139 0.000 2.096 231 Q HA -0.272 4.081 4.340 0.022 0.000 0.204 231 Q C 2.205 178.237 176.000 0.053 0.000 0.982 231 Q CA 1.671 57.378 55.803 -0.161 0.000 0.850 231 Q CB -0.130 28.317 28.738 -0.485 0.000 0.901 231 Q HN 0.363 nan 8.270 nan 0.000 0.422 232 K N 0.523 120.930 120.400 0.011 0.000 2.097 232 K HA -0.136 4.198 4.320 0.022 0.000 0.206 232 K C 1.975 178.614 176.600 0.065 0.000 1.049 232 K CA 1.011 57.327 56.287 0.048 0.000 0.933 232 K CB 0.055 32.564 32.500 0.014 0.000 0.717 232 K HN 0.028 nan 8.250 nan 0.000 0.442 233 V N 0.805 120.744 119.914 0.041 0.000 2.343 233 V HA -0.236 3.898 4.120 0.022 0.000 0.247 233 V C 2.316 178.456 176.094 0.076 0.000 1.051 233 V CA 1.548 63.868 62.300 0.033 0.000 1.036 233 V CB -0.106 31.716 31.823 -0.001 0.000 0.654 233 V HN 0.174 nan 8.190 nan 0.000 0.451 234 V N -0.058 119.941 119.914 0.142 0.000 2.307 234 V HA -0.245 3.888 4.120 0.022 0.000 0.245 234 V C 2.458 178.751 176.094 0.332 0.000 1.045 234 V CA 2.261 64.723 62.300 0.270 0.000 1.024 234 V CB -0.653 31.425 31.823 0.424 0.000 0.651 234 V HN 0.529 nan 8.190 nan 0.000 0.449 235 K N 0.800 121.367 120.400 0.278 0.000 2.026 235 K HA -0.198 4.135 4.320 0.022 0.000 0.208 235 K C 1.743 178.417 176.600 0.123 0.000 1.048 235 K CA 2.062 58.466 56.287 0.195 0.000 0.929 235 K CB -0.689 31.928 32.500 0.194 0.000 0.713 235 K HN 0.434 nan 8.250 nan 0.000 0.439 236 D N -0.027 120.435 120.400 0.103 0.000 2.117 236 D HA -0.100 4.553 4.640 0.022 0.000 0.197 236 D C 1.752 178.096 176.300 0.074 0.000 0.987 236 D CA 1.546 55.583 54.000 0.061 0.000 0.829 236 D CB -0.367 40.458 40.800 0.041 0.000 0.961 236 D HN 0.362 nan 8.370 nan 0.000 0.460 237 A N 0.980 123.876 122.820 0.126 0.000 1.930 237 A HA -0.013 4.321 4.320 0.022 0.000 0.217 237 A C 2.304 180.051 177.584 0.273 0.000 1.175 237 A CA 2.027 54.174 52.037 0.184 0.000 0.627 237 A CB -0.633 18.443 19.000 0.126 0.000 0.815 237 A HN 0.228 nan 8.150 nan 0.000 0.443 238 A N -0.361 122.597 122.820 0.230 0.000 1.933 238 A HA -0.136 4.197 4.320 0.022 0.000 0.218 238 A C 1.949 179.343 177.584 -0.318 0.000 1.175 238 A CA 1.590 53.477 52.037 -0.251 0.000 0.628 238 A CB -0.370 18.481 19.000 -0.249 0.000 0.814 238 A HN 0.493 nan 8.150 nan 0.000 0.444 239 E N 0.379 120.511 120.200 -0.114 0.000 2.072 239 E HA -0.145 4.219 4.350 0.022 0.000 0.191 239 E C 1.644 178.205 176.600 -0.064 0.000 0.985 239 E CA 1.012 57.355 56.400 -0.096 0.000 0.801 239 E CB -0.404 29.267 29.700 -0.048 0.000 0.750 239 E HN 0.572 nan 8.360 nan 0.000 0.452 240 N N 1.210 119.898 118.700 -0.020 0.000 2.120 240 N HA -0.120 4.633 4.740 0.022 0.000 0.188 240 N C 1.811 177.351 175.510 0.051 0.000 1.024 240 N CA 1.423 54.484 53.050 0.019 0.000 0.852 240 N CB -0.391 38.112 38.487 0.027 0.000 1.003 240 N HN 0.130 nan 8.380 nan 0.000 0.424 241 A N 0.980 123.813 122.820 0.021 0.000 1.933 241 A HA 0.047 4.380 4.320 0.022 0.000 0.218 241 A C 2.357 180.002 177.584 0.102 0.000 1.175 241 A CA 1.847 53.948 52.037 0.106 0.000 0.628 241 A CB -0.773 18.283 19.000 0.093 0.000 0.814 241 A HN 0.317 nan 8.150 nan 0.000 0.444 242 A N -0.112 122.604 122.820 -0.174 0.000 1.933 242 A HA -0.165 4.168 4.320 0.022 0.000 0.218 242 A C 2.095 179.760 177.584 0.135 0.000 1.175 242 A CA 1.822 53.847 52.037 -0.021 0.000 0.628 242 A CB -0.406 18.525 19.000 -0.114 0.000 0.814 242 A HN 0.556 nan 8.150 nan 0.000 0.444 243 K N -1.790 118.679 120.400 0.115 0.000 2.097 243 K HA -0.151 4.182 4.320 0.022 0.000 0.206 243 K C 1.981 178.705 176.600 0.207 0.000 1.049 243 K CA 1.633 58.006 56.287 0.143 0.000 0.933 243 K CB -0.355 32.208 32.500 0.104 0.000 0.717 243 K HN 0.613 nan 8.250 nan 0.000 0.442 244 Y N 1.084 121.449 120.300 0.108 0.000 2.200 244 Y HA -0.252 4.311 4.550 0.022 0.000 0.290 244 Y C 2.257 178.264 175.900 0.178 0.000 1.137 244 Y CA 1.723 59.891 58.100 0.113 0.000 1.163 244 Y CB -0.644 37.869 38.460 0.089 0.000 0.988 244 Y HN 0.192 nan 8.280 nan 0.000 0.518 245 H N -0.962 118.110 119.070 0.005 0.000 2.289 245 H HA -0.193 4.376 4.556 0.022 0.000 0.296 245 H C 2.024 177.402 175.328 0.084 0.000 1.091 245 H CA 2.425 58.486 56.048 0.021 0.000 1.274 245 H CB -0.135 29.769 29.762 0.235 0.000 1.364 245 H HN 0.340 nan 8.280 nan 0.000 0.490 246 T N 0.401 115.130 114.554 0.290 0.000 2.746 246 T HA -0.175 4.189 4.350 0.022 0.000 0.267 246 T C 1.922 176.730 174.700 0.180 0.000 1.039 246 T CA 1.555 63.776 62.100 0.202 0.000 1.142 246 T CB -0.199 68.729 68.868 0.100 0.000 0.866 246 T HN 0.332 nan 8.240 nan 0.000 0.444 247 K N 0.712 121.166 120.400 0.090 0.000 2.057 247 K HA -0.029 4.305 4.320 0.022 0.000 0.207 247 K C 2.259 178.833 176.600 -0.043 0.000 1.049 247 K CA 1.027 57.337 56.287 0.038 0.000 0.931 247 K CB -0.303 32.227 32.500 0.050 0.000 0.714 247 K HN 0.306 nan 8.250 nan 0.000 0.440 248 L N 0.029 121.137 121.223 -0.192 0.000 2.042 248 L HA -0.198 4.156 4.340 0.022 0.000 0.210 248 L C 2.324 179.027 176.870 -0.279 0.000 1.076 248 L CA 1.379 56.024 54.840 -0.324 0.000 0.749 248 L CB -0.441 41.284 42.059 -0.557 0.000 0.893 248 L HN 0.143 nan 8.230 nan 0.000 0.432 249 F N -1.033 118.845 119.950 -0.120 0.000 2.128 249 F HA -0.166 4.373 4.527 0.021 0.000 0.295 249 F C 2.373 178.194 175.800 0.034 0.000 1.100 249 F CA 1.167 59.113 58.000 -0.090 0.000 1.260 249 F CB -0.594 38.292 39.000 -0.191 0.000 1.009 249 F HN -0.261 nan 8.300 nan 0.000 0.476 250 V N -0.019 120.061 119.914 0.277 0.000 2.295 250 V HA -0.283 3.850 4.120 0.022 0.000 0.246 250 V C 1.885 178.029 176.094 0.084 0.000 1.049 250 V CA 2.081 64.496 62.300 0.192 0.000 1.024 250 V CB -0.524 31.369 31.823 0.117 0.000 0.648 250 V HN 0.235 nan 8.190 nan 0.000 0.447 251 D N 0.583 120.998 120.400 0.025 0.000 2.144 251 D HA -0.101 4.553 4.640 0.022 0.000 0.199 251 D C 2.131 178.407 176.300 -0.039 0.000 0.984 251 D CA 1.607 55.598 54.000 -0.014 0.000 0.834 251 D CB -0.450 40.326 40.800 -0.041 0.000 0.955 251 D HN 0.495 nan 8.370 nan 0.000 0.465 252 G N 0.119 108.874 108.800 -0.075 0.000 2.551 252 G HA2 -0.155 3.818 3.960 0.022 0.000 0.216 252 G HA3 -0.155 3.818 3.960 0.022 0.000 0.216 252 G C 1.496 176.359 174.900 -0.062 0.000 1.137 252 G CA 0.083 45.111 45.100 -0.119 0.000 0.798 252 G HN 0.232 nan 8.290 nan 0.000 0.536 253 E N 0.165 120.377 120.200 0.020 0.000 2.051 253 E HA -0.113 4.251 4.350 0.022 0.000 0.192 253 E C 2.375 179.016 176.600 0.068 0.000 0.991 253 E CA 0.867 57.312 56.400 0.075 0.000 0.799 253 E CB 0.125 29.922 29.700 0.163 0.000 0.748 253 E HN 0.041 nan 8.360 nan 0.000 0.449 254 K N 0.783 121.216 120.400 0.056 0.000 2.001 254 K HA -0.116 4.217 4.320 0.022 0.000 0.208 254 K C 1.761 178.379 176.600 0.030 0.000 1.048 254 K CA 1.225 57.546 56.287 0.056 0.000 0.932 254 K CB -0.515 32.013 32.500 0.047 0.000 0.715 254 K HN 0.147 nan 8.250 nan 0.000 0.437 255 D N 1.133 121.529 120.400 -0.008 0.000 2.190 255 D HA -0.153 4.501 4.640 0.022 0.000 0.200 255 D C 1.984 178.239 176.300 -0.074 0.000 0.992 255 D CA 0.686 54.664 54.000 -0.037 0.000 0.854 255 D CB -0.184 40.578 40.800 -0.063 0.000 0.936 255 D HN 0.120 nan 8.370 nan 0.000 0.462 256 L N 0.257 121.408 121.223 -0.120 0.000 2.187 256 L HA -0.155 4.198 4.340 0.022 0.000 0.213 256 L C 2.426 179.180 176.870 -0.193 0.000 1.100 256 L CA 0.398 55.069 54.840 -0.281 0.000 0.765 256 L CB -0.189 41.703 42.059 -0.279 0.000 0.904 256 L HN -0.037 nan 8.230 nan 0.000 0.437 257 V N -0.623 119.318 119.914 0.045 0.000 2.343 257 V HA -0.300 3.834 4.120 0.022 0.000 0.247 257 V C 2.510 178.663 176.094 0.098 0.000 1.051 257 V CA 2.371 64.775 62.300 0.173 0.000 1.036 257 V CB -0.803 31.125 31.823 0.175 0.000 0.654 257 V HN 0.496 nan 8.190 nan 0.000 0.451 258 T N 0.264 114.839 114.554 0.035 0.000 2.746 258 T HA -0.226 4.137 4.350 0.022 0.000 0.267 258 T C 1.682 176.360 174.700 -0.036 0.000 1.039 258 T CA 2.021 64.127 62.100 0.010 0.000 1.142 258 T CB -0.461 68.411 68.868 0.006 0.000 0.866 258 T HN 0.481 nan 8.240 nan 0.000 0.444 259 F N 1.454 121.247 119.950 -0.261 0.000 2.091 259 F HA -0.140 4.400 4.527 0.021 0.000 0.299 259 F C 1.646 177.239 175.800 -0.345 0.000 1.103 259 F CA 1.293 59.068 58.000 -0.374 0.000 1.228 259 F CB -0.486 38.155 39.000 -0.599 0.000 0.984 259 F HN 0.081 nan 8.300 nan 0.000 0.477 260 F N 0.967 120.851 119.950 -0.109 0.000 2.206 260 F HA -0.051 4.490 4.527 0.023 0.000 0.298 260 F C 2.403 178.073 175.800 -0.217 0.000 1.090 260 F CA 1.339 59.193 58.000 -0.244 0.000 1.323 260 F CB -1.250 37.734 39.000 -0.026 0.000 1.028 260 F HN 0.033 nan 8.300 nan 0.000 0.492 261 E N 0.321 120.552 120.200 0.050 0.000 2.118 261 E HA -0.282 4.081 4.350 0.022 0.000 0.195 261 E C 2.098 178.654 176.600 -0.073 0.000 0.992 261 E CA 1.461 57.862 56.400 0.001 0.000 0.804 261 E CB -0.232 29.480 29.700 0.021 0.000 0.741 261 E HN 0.327 nan 8.360 nan 0.000 0.458 262 K N 0.527 120.839 120.400 -0.148 0.000 2.283 262 K HA -0.125 4.209 4.320 0.022 0.000 0.202 262 K C 1.671 178.144 176.600 -0.211 0.000 1.048 262 K CA 0.836 57.018 56.287 -0.175 0.000 0.948 262 K CB 0.304 32.686 32.500 -0.197 0.000 0.742 262 K HN -0.040 nan 8.250 nan 0.000 0.458 263 Q N -0.506 119.120 119.800 -0.291 0.000 2.365 263 Q HA 0.083 4.437 4.340 0.022 0.000 0.203 263 Q C 0.828 176.793 176.000 -0.059 0.000 0.929 263 Q CA 0.902 56.587 55.803 -0.197 0.000 0.948 263 Q CB 1.075 29.642 28.738 -0.286 0.000 1.043 263 Q HN 0.614 nan 8.270 nan 0.000 0.505 264 G N -0.049 108.709 108.800 -0.069 0.000 2.175 264 G HA2 -0.244 3.729 3.960 0.022 0.000 0.244 264 G HA3 -0.244 3.729 3.960 0.022 0.000 0.244 264 G C 0.221 175.069 174.900 -0.087 0.000 0.982 264 G CA 0.157 45.220 45.100 -0.062 0.000 0.641 264 G HN 0.225 nan 8.290 nan 0.000 0.527 265 V N 1.087 120.968 119.914 -0.056 0.000 2.614 265 V HA 0.490 4.624 4.120 0.022 0.000 0.291 265 V C 0.783 176.817 176.094 -0.099 0.000 1.049 265 V CA 0.016 62.259 62.300 -0.094 0.000 1.038 265 V CB 1.573 33.390 31.823 -0.010 0.000 0.980 265 V HN 0.415 nan 8.190 nan 0.000 0.481 266 K N 5.552 125.828 120.400 -0.207 0.000 2.227 266 K HA 0.399 4.733 4.320 0.022 0.000 0.280 266 K C -0.853 175.785 176.600 0.063 0.000 1.041 266 K CA -0.271 55.971 56.287 -0.074 0.000 0.905 266 K CB 0.489 32.920 32.500 -0.116 0.000 1.068 266 K HN 0.419 nan 8.250 nan 0.000 0.470 267 I N 4.464 125.086 120.570 0.087 0.000 2.359 267 I HA 0.275 4.458 4.170 0.022 0.000 0.294 267 I C 0.361 176.514 176.117 0.059 0.000 0.987 267 I CA -0.409 60.929 61.300 0.064 0.000 1.225 267 I CB 0.793 38.835 38.000 0.069 0.000 1.366 267 I HN 0.827 nan 8.210 nan 0.000 0.466 268 T N 2.505 117.052 114.554 -0.011 0.000 2.932 268 T HA 0.521 4.884 4.350 0.022 0.000 0.289 268 T C -0.247 174.307 174.700 -0.243 0.000 1.039 268 T CA -0.631 61.463 62.100 -0.011 0.000 1.024 268 T CB 1.874 70.778 68.868 0.059 0.000 1.090 268 T HN 0.525 nan 8.240 nan 0.000 0.496 269 H N 2.036 121.145 119.070 0.064 0.000 2.340 269 H HA 0.314 4.884 4.556 0.023 0.000 0.233 269 H C -2.321 173.029 175.328 0.037 0.000 1.435 269 H CA -1.364 54.709 56.048 0.043 0.000 1.389 269 H CB 0.483 30.271 29.762 0.044 0.000 1.491 269 H HN 0.570 nan 8.280 nan 0.000 0.518 270 P HA -0.068 nan 4.420 nan 0.000 0.267 270 P C 0.255 177.610 177.300 0.092 0.000 1.200 270 P CA -0.104 63.059 63.100 0.104 0.000 0.772 270 P CB 1.211 32.988 31.700 0.128 0.000 0.855 271 D N 2.036 122.519 120.400 0.139 0.000 2.412 271 D HA -0.033 4.620 4.640 0.022 0.000 0.257 271 D C 1.018 177.416 176.300 0.163 0.000 1.217 271 D CA 0.223 54.297 54.000 0.122 0.000 0.897 271 D CB 0.221 41.088 40.800 0.112 0.000 1.132 271 D HN 0.248 nan 8.370 nan 0.000 0.493 272 L N 3.688 124.953 121.223 0.071 0.000 2.492 272 L HA -0.055 4.298 4.340 0.022 0.000 0.223 272 L C 2.273 179.188 176.870 0.075 0.000 1.132 272 L CA -0.139 54.728 54.840 0.044 0.000 0.850 272 L CB -0.042 41.967 42.059 -0.083 0.000 0.966 272 L HN 0.356 nan 8.230 nan 0.000 0.454 273 V N 1.031 120.984 119.914 0.066 0.000 2.282 273 V HA -0.201 3.932 4.120 0.022 0.000 0.249 273 V C -0.146 175.981 176.094 0.055 0.000 1.057 273 V CA 2.172 64.493 62.300 0.035 0.000 1.032 273 V CB -1.480 30.363 31.823 0.032 0.000 0.645 273 V HN 0.380 nan 8.190 nan 0.000 0.447 274 P HA -0.070 nan 4.420 nan 0.000 0.221 274 P C 1.602 178.923 177.300 0.035 0.000 1.150 274 P CA 1.289 64.415 63.100 0.043 0.000 0.800 274 P CB -0.107 31.599 31.700 0.010 0.000 0.787 275 F N 0.792 120.730 119.950 -0.020 0.000 2.102 275 F HA -0.166 4.374 4.527 0.021 0.000 0.298 275 F C 2.270 178.045 175.800 -0.042 0.000 1.105 275 F CA 1.449 59.469 58.000 0.033 0.000 1.239 275 F CB -0.743 38.342 39.000 0.142 0.000 0.991 275 F HN -0.163 nan 8.300 nan 0.000 0.474 276 K N 0.216 120.559 120.400 -0.095 0.000 2.057 276 K HA -0.179 4.154 4.320 0.022 0.000 0.207 276 K C 1.855 178.450 176.600 -0.010 0.000 1.049 276 K CA 1.646 57.828 56.287 -0.174 0.000 0.931 276 K CB -0.331 32.008 32.500 -0.268 0.000 0.714 276 K HN 0.340 nan 8.250 nan 0.000 0.440 277 E N 0.741 120.938 120.200 -0.005 0.000 2.085 277 E HA -0.188 4.175 4.350 0.022 0.000 0.194 277 E C 2.097 178.685 176.600 -0.019 0.000 0.994 277 E CA 1.669 58.067 56.400 -0.003 0.000 0.801 277 E CB -0.119 29.580 29.700 -0.001 0.000 0.743 277 E HN 0.330 nan 8.360 nan 0.000 0.453 278 S N 0.325 116.019 115.700 -0.010 0.000 2.469 278 S HA -0.103 4.380 4.470 0.022 0.000 0.238 278 S C 1.817 176.406 174.600 -0.018 0.000 0.998 278 S CA 0.767 58.966 58.200 -0.001 0.000 0.957 278 S CB -0.015 63.171 63.200 -0.023 0.000 0.764 278 S HN 0.100 nan 8.310 nan 0.000 0.514 279 M N 1.079 120.618 119.600 -0.103 0.000 2.541 279 M HA 0.237 4.730 4.480 0.022 0.000 0.252 279 M C 1.785 177.633 176.300 -0.753 0.000 1.125 279 M CA 0.528 55.602 55.300 -0.376 0.000 1.091 279 M CB -0.854 31.569 32.600 -0.295 0.000 1.420 279 M HN 0.383 nan 8.290 nan 0.000 0.486 280 K N 0.811 120.967 120.400 -0.406 0.000 2.020 280 K HA -0.165 4.168 4.320 0.022 0.000 0.212 280 K C -0.654 175.838 176.600 -0.180 0.000 1.050 280 K CA 1.545 57.682 56.287 -0.250 0.000 0.929 280 K CB -1.314 31.161 32.500 -0.042 0.000 0.714 280 K HN 0.259 nan 8.250 nan 0.000 0.443 281 P HA -0.160 nan 4.420 nan 0.000 0.223 281 P C 1.063 178.303 177.300 -0.100 0.000 1.151 281 P CA 1.052 64.140 63.100 -0.020 0.000 0.787 281 P CB -0.036 31.735 31.700 0.118 0.000 0.788 282 Y N 0.475 120.371 120.300 -0.673 0.000 2.220 282 Y HA -0.192 4.372 4.550 0.023 0.000 0.291 282 Y C 2.116 177.908 175.900 -0.179 0.000 1.129 282 Y CA 1.053 58.681 58.100 -0.787 0.000 1.161 282 Y CB -1.214 36.466 38.460 -1.301 0.000 0.997 282 Y HN -0.177 nan 8.280 nan 0.000 0.522 283 Y N 0.026 120.175 120.300 -0.251 0.000 2.207 283 Y HA -0.124 4.439 4.550 0.022 0.000 0.287 283 Y C 2.786 178.663 175.900 -0.039 0.000 1.156 283 Y CA 0.723 58.700 58.100 -0.205 0.000 1.182 283 Y CB -1.605 36.785 38.460 -0.117 0.000 0.979 283 Y HN 0.200 nan 8.280 nan 0.000 0.521 284 A N 0.057 122.952 122.820 0.125 0.000 1.902 284 A HA -0.237 4.096 4.320 0.022 0.000 0.217 284 A C 2.209 179.848 177.584 0.091 0.000 1.181 284 A CA 1.938 54.033 52.037 0.098 0.000 0.623 284 A CB -0.647 18.398 19.000 0.075 0.000 0.818 284 A HN 0.386 nan 8.150 nan 0.000 0.443 285 E N -0.793 119.476 120.200 0.115 0.000 2.106 285 E HA -0.160 4.203 4.350 0.022 0.000 0.192 285 E C 1.607 178.282 176.600 0.125 0.000 0.984 285 E CA 1.338 57.827 56.400 0.149 0.000 0.806 285 E CB -0.482 29.379 29.700 0.269 0.000 0.750 285 E HN 0.561 nan 8.360 nan 0.000 0.458 286 F N 0.118 120.032 119.950 -0.060 0.000 2.095 286 F HA -0.195 4.345 4.527 0.022 0.000 0.298 286 F C 1.961 177.727 175.800 -0.056 0.000 1.104 286 F CA 1.575 59.516 58.000 -0.100 0.000 1.232 286 F CB -0.538 38.306 39.000 -0.261 0.000 0.987 286 F HN -0.049 nan 8.300 nan 0.000 0.475 287 V N 0.962 120.805 119.914 -0.117 0.000 2.407 287 V HA -0.299 3.835 4.120 0.022 0.000 0.248 287 V C 2.540 178.525 176.094 -0.182 0.000 1.055 287 V CA 2.253 64.425 62.300 -0.212 0.000 1.049 287 V CB -0.747 31.057 31.823 -0.033 0.000 0.662 287 V HN 0.374 nan 8.190 nan 0.000 0.455 288 K N -0.613 119.734 120.400 -0.088 0.000 2.057 288 K HA -0.195 4.138 4.320 0.022 0.000 0.206 288 K C 2.254 178.806 176.600 -0.080 0.000 1.050 288 K CA 1.282 57.536 56.287 -0.055 0.000 0.935 288 K CB -0.003 32.497 32.500 -0.000 0.000 0.715 288 K HN 0.361 nan 8.250 nan 0.000 0.439 289 Q N -0.341 119.400 119.800 -0.098 0.000 2.137 289 Q HA -0.064 4.289 4.340 0.022 0.000 0.198 289 Q C 1.976 177.884 176.000 -0.153 0.000 0.960 289 Q CA 1.864 57.616 55.803 -0.085 0.000 0.847 289 Q CB -0.087 28.637 28.738 -0.023 0.000 0.915 289 Q HN 0.536 nan 8.270 nan 0.000 0.448 290 T N -3.159 111.200 114.554 -0.325 0.000 3.060 290 T HA 0.410 4.774 4.350 0.022 0.000 0.249 290 T C 1.041 175.585 174.700 -0.261 0.000 1.079 290 T CA 0.496 62.388 62.100 -0.347 0.000 1.013 290 T CB 0.297 68.766 68.868 -0.665 0.000 0.975 290 T HN 0.395 nan 8.240 nan 0.000 0.518 291 G N 1.789 110.452 108.800 -0.228 0.000 2.601 291 G HA2 -0.376 3.597 3.960 0.022 0.000 0.252 291 G HA3 -0.376 3.597 3.960 0.022 0.000 0.252 291 G C 0.492 175.310 174.900 -0.137 0.000 1.294 291 G CA 0.481 45.497 45.100 -0.139 0.000 0.912 291 G HN 0.558 nan 8.290 nan 0.000 0.574 292 Q N -0.245 119.504 119.800 -0.084 0.000 2.135 292 Q HA -0.044 4.309 4.340 0.022 0.000 0.204 292 Q C 2.514 178.471 176.000 -0.071 0.000 0.981 292 Q CA 2.368 58.131 55.803 -0.066 0.000 0.856 292 Q CB -0.230 28.484 28.738 -0.039 0.000 0.902 292 Q HN 0.648 nan 8.270 nan 0.000 0.425 293 K N -0.810 119.550 120.400 -0.067 0.000 2.063 293 K HA -0.129 4.205 4.320 0.022 0.000 0.208 293 K C 1.988 178.526 176.600 -0.103 0.000 1.048 293 K CA 1.241 57.499 56.287 -0.049 0.000 0.928 293 K CB -0.368 32.129 32.500 -0.005 0.000 0.713 293 K HN 0.419 nan 8.250 nan 0.000 0.442 294 G N 0.861 109.548 108.800 -0.187 0.000 2.394 294 G HA2 -0.224 3.750 3.960 0.022 0.000 0.215 294 G HA3 -0.224 3.750 3.960 0.022 0.000 0.215 294 G C 1.175 176.025 174.900 -0.082 0.000 1.165 294 G CA 0.448 45.398 45.100 -0.250 0.000 0.784 294 G HN 0.277 nan 8.290 nan 0.000 0.535 295 E N 0.298 120.429 120.200 -0.116 0.000 2.085 295 E HA -0.146 4.217 4.350 0.022 0.000 0.194 295 E C 2.691 179.249 176.600 -0.069 0.000 0.994 295 E CA 1.193 57.557 56.400 -0.060 0.000 0.801 295 E CB -0.128 29.534 29.700 -0.063 0.000 0.743 295 E HN 0.416 nan 8.360 nan 0.000 0.453 296 S N 0.151 115.802 115.700 -0.082 0.000 2.368 296 S HA -0.126 4.358 4.470 0.022 0.000 0.224 296 S C 2.082 176.600 174.600 -0.136 0.000 1.029 296 S CA 1.096 59.249 58.200 -0.079 0.000 0.988 296 S CB -0.100 63.071 63.200 -0.048 0.000 0.838 296 S HN 0.323 nan 8.310 nan 0.000 0.462 297 A N 1.467 124.140 122.820 -0.246 0.000 1.902 297 A HA 0.061 4.395 4.320 0.022 0.000 0.217 297 A C 2.272 179.625 177.584 -0.386 0.000 1.181 297 A CA 1.337 53.056 52.037 -0.530 0.000 0.623 297 A CB -0.843 17.496 19.000 -1.102 0.000 0.818 297 A HN 0.573 nan 8.150 nan 0.000 0.443 298 L N -1.045 120.033 121.223 -0.240 0.000 2.046 298 L HA -0.209 4.144 4.340 0.022 0.000 0.208 298 L C 2.614 179.383 176.870 -0.170 0.000 1.077 298 L CA 1.857 56.569 54.840 -0.213 0.000 0.747 298 L CB -0.313 41.670 42.059 -0.125 0.000 0.896 298 L HN 0.379 nan 8.230 nan 0.000 0.432 299 K N -0.628 119.698 120.400 -0.123 0.000 2.097 299 K HA -0.202 4.131 4.320 0.022 0.000 0.206 299 K C 2.101 178.652 176.600 -0.081 0.000 1.049 299 K CA 1.280 57.514 56.287 -0.089 0.000 0.933 299 K CB -0.035 32.427 32.500 -0.063 0.000 0.717 299 K HN 0.352 nan 8.250 nan 0.000 0.442 300 Q N 0.215 119.963 119.800 -0.087 0.000 2.119 300 Q HA -0.094 4.260 4.340 0.022 0.000 0.201 300 Q C 2.019 177.983 176.000 -0.060 0.000 0.972 300 Q CA 1.176 56.948 55.803 -0.051 0.000 0.847 300 Q CB 0.003 28.731 28.738 -0.016 0.000 0.903 300 Q HN 0.342 nan 8.270 nan 0.000 0.433 301 I N 0.447 120.948 120.570 -0.116 0.000 2.353 301 I HA -0.201 3.982 4.170 0.022 0.000 0.248 301 I C 1.736 177.799 176.117 -0.091 0.000 1.119 301 I CA 1.007 62.237 61.300 -0.117 0.000 1.417 301 I CB -0.072 37.802 38.000 -0.210 0.000 1.078 301 I HN 0.189 nan 8.210 nan 0.000 0.421 302 E N 0.915 121.053 120.200 -0.103 0.000 2.338 302 E HA -0.118 4.245 4.350 0.022 0.000 0.197 302 E C 2.077 178.650 176.600 -0.045 0.000 1.007 302 E CA 0.850 57.203 56.400 -0.079 0.000 0.849 302 E CB -0.030 29.614 29.700 -0.092 0.000 0.774 302 E HN 0.468 nan 8.360 nan 0.000 0.506 303 A N 0.795 123.592 122.820 -0.039 0.000 2.167 303 A HA 0.032 4.365 4.320 0.022 0.000 0.214 303 A C 1.002 178.582 177.584 -0.006 0.000 1.151 303 A CA 0.073 52.098 52.037 -0.020 0.000 0.735 303 A CB -0.189 18.799 19.000 -0.019 0.000 0.802 303 A HN 0.076 nan 8.150 nan 0.000 0.467 304 I N 1.310 121.878 120.570 -0.005 0.000 2.452 304 I HA 0.026 4.209 4.170 0.022 0.000 0.287 304 I C 0.243 176.378 176.117 0.030 0.000 1.079 304 I CA -0.349 60.959 61.300 0.013 0.000 1.387 304 I CB 0.435 38.441 38.000 0.011 0.000 1.404 304 I HN 0.205 nan 8.210 nan 0.000 0.522 305 N N 8.804 127.537 118.700 0.054 0.000 2.497 305 N HA 0.154 4.908 4.740 0.022 0.000 0.268 305 N C -1.569 173.997 175.510 0.094 0.000 1.171 305 N CA -1.207 51.898 53.050 0.091 0.000 0.948 305 N CB 0.939 39.515 38.487 0.149 0.000 1.069 305 N HN 0.336 nan 8.380 nan 0.000 0.460 306 P HA -0.035 nan 4.420 nan 0.000 0.240 306 P C -0.513 176.844 177.300 0.095 0.000 1.190 306 P CA 0.532 63.677 63.100 0.075 0.000 0.781 306 P CB 0.040 31.779 31.700 0.066 0.000 0.931 307 H N 2.626 121.669 119.070 -0.045 0.000 2.690 307 H HA 0.075 4.644 4.556 0.022 0.000 0.314 307 H C 0.733 175.842 175.328 -0.366 0.000 1.069 307 H CA -0.800 55.127 56.048 -0.202 0.000 1.436 307 H CB -0.109 29.485 29.762 -0.279 0.000 1.462 307 H HN 0.135 nan 8.280 nan 0.000 0.511 308 H N 4.648 123.389 119.070 -0.548 0.000 3.001 308 H HA 0.136 4.706 4.556 0.022 0.000 0.334 308 H C -0.586 174.258 175.328 -0.806 0.000 1.034 308 H CA 0.268 56.020 56.048 -0.493 0.000 1.420 308 H CB 0.363 29.959 29.762 -0.276 0.000 1.405 308 H HN 0.648 nan 8.280 nan 0.000 0.593 309 H N 0.000 118.929 119.070 -0.235 0.000 2.539 309 H HA 0.000 4.569 4.556 0.022 0.000 0.296 309 H CA 0.000 55.913 56.048 -0.225 0.000 1.023 309 H CB 0.000 29.661 29.762 -0.168 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496