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 2xzm_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTTRAINKKK KFVADGVFNA ELHSFFSKSL QDAGYAGIEV RRTPTKTEIR DATA SEQUENCE IKATKPQQVI GVEGKKHKEL TQFLQKRFGY SDDQIQIWAE PIKFKGLCAS DATA SEQUENCE AQVEAMNYKL LKDVPVRLAA NYIIKSVIQD GAKGCEIIIS GKLKQQRAKT DATA SEQUENCE MKFKQGYMIC TGQPKNDYID VAVRHVFFKQ GIMGVKVKIM LPYEPNPAKK DATA SEQUENCE FGVKTPIPDN VIIHPPKQIT DDKEIRTAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.005 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.504 32.500 0.006 0.000 1.064 4 T N 3.244 117.798 114.554 0.001 0.000 2.708 4 T HA -0.051 4.299 4.350 0.000 0.000 0.271 4 T C 0.872 175.573 174.700 0.003 0.000 0.985 4 T CA 1.403 63.502 62.100 -0.001 0.000 1.229 4 T CB -0.091 68.770 68.868 -0.012 0.000 0.934 4 T HN 0.720 nan 8.240 nan 0.000 0.522 5 T N 3.741 118.300 114.554 0.008 0.000 1.646 5 T HA -0.335 4.015 4.350 0.000 0.000 0.088 5 T C 0.895 175.599 174.700 0.008 0.000 1.829 5 T CA 1.699 63.805 62.100 0.010 0.000 0.750 5 T CB -0.524 68.351 68.868 0.012 0.000 0.768 5 T HN 0.858 nan 8.240 nan 0.000 0.392 6 R N 1.926 122.430 120.500 0.006 0.000 2.368 6 R HA 0.738 5.078 4.340 0.000 0.000 0.302 6 R C -0.351 175.953 176.300 0.007 0.000 1.002 6 R CA -0.565 55.540 56.100 0.007 0.000 0.929 6 R CB 1.264 31.569 30.300 0.008 0.000 1.073 6 R HN 0.601 nan 8.270 nan 0.000 0.464 7 A N 4.403 127.229 122.820 0.010 0.000 2.388 7 A HA 0.530 4.850 4.320 0.000 0.000 0.257 7 A C -0.099 177.495 177.584 0.017 0.000 1.095 7 A CA -0.603 51.441 52.037 0.013 0.000 0.791 7 A CB 0.306 19.314 19.000 0.015 0.000 1.029 7 A HN 0.770 nan 8.150 nan 0.000 0.489 8 I N 1.678 122.262 120.570 0.022 0.000 2.656 8 I HA 0.178 4.348 4.170 0.000 0.000 0.292 8 I C -0.569 175.576 176.117 0.047 0.000 1.144 8 I CA -0.971 60.347 61.300 0.030 0.000 1.038 8 I CB 2.000 40.015 38.000 0.024 0.000 1.244 8 I HN 0.609 nan 8.210 nan 0.000 0.420 9 N N 6.477 125.206 118.700 0.049 0.000 2.236 9 N HA -0.068 4.672 4.740 0.000 0.000 0.274 9 N C 0.961 176.528 175.510 0.096 0.000 1.339 9 N CA 0.253 53.339 53.050 0.060 0.000 0.845 9 N CB 0.722 39.240 38.487 0.052 0.000 1.091 9 N HN 0.595 nan 8.380 nan 0.000 0.489 10 K N 3.228 123.695 120.400 0.112 0.000 2.293 10 K HA -0.201 4.119 4.320 0.000 0.000 0.204 10 K C 1.021 177.772 176.600 0.252 0.000 1.045 10 K CA 1.257 57.669 56.287 0.208 0.000 0.933 10 K CB 0.025 32.623 32.500 0.164 0.000 0.736 10 K HN 0.516 nan 8.250 nan 0.000 0.463 11 K N 1.503 121.981 120.400 0.131 0.000 1.980 11 K HA -0.087 4.233 4.320 0.000 0.000 0.208 11 K C 2.311 178.998 176.600 0.146 0.000 1.043 11 K CA 1.021 57.373 56.287 0.108 0.000 0.938 11 K CB -0.179 32.355 32.500 0.056 0.000 0.724 11 K HN 0.063 nan 8.250 nan 0.000 0.438 12 K N 2.033 122.496 120.400 0.104 0.000 2.074 12 K HA -0.236 4.084 4.320 0.000 0.000 0.209 12 K C 2.120 178.777 176.600 0.094 0.000 1.048 12 K CA 2.092 58.431 56.287 0.087 0.000 0.926 12 K CB -0.022 32.514 32.500 0.061 0.000 0.713 12 K HN 0.144 nan 8.250 nan 0.000 0.444 13 K N -1.041 119.419 120.400 0.101 0.000 2.155 13 K HA -0.099 4.221 4.320 0.000 0.000 0.203 13 K C 1.927 178.545 176.600 0.029 0.000 1.052 13 K CA 1.084 57.399 56.287 0.047 0.000 0.948 13 K CB -0.293 32.217 32.500 0.016 0.000 0.728 13 K HN 0.024 nan 8.250 nan 0.000 0.448 14 F N 1.639 121.606 119.950 0.028 0.000 2.128 14 F HA -0.140 4.387 4.527 0.000 0.000 0.295 14 F C 2.440 178.269 175.800 0.048 0.000 1.100 14 F CA 0.987 59.008 58.000 0.036 0.000 1.260 14 F CB -0.288 38.730 39.000 0.029 0.000 1.009 14 F HN -0.164 nan 8.300 nan 0.000 0.476 15 V N -0.087 119.965 119.914 0.231 0.000 2.392 15 V HA -0.324 3.796 4.120 0.000 0.000 0.249 15 V C 2.355 178.523 176.094 0.124 0.000 1.059 15 V CA 2.012 64.405 62.300 0.156 0.000 1.051 15 V CB -0.747 31.146 31.823 0.117 0.000 0.658 15 V HN 0.338 nan 8.190 nan 0.000 0.455 16 A N -0.682 122.197 122.820 0.098 0.000 1.902 16 A HA -0.239 4.082 4.320 0.000 0.000 0.217 16 A C 2.004 179.647 177.584 0.100 0.000 1.181 16 A CA 1.925 54.012 52.037 0.084 0.000 0.623 16 A CB -0.710 18.315 19.000 0.042 0.000 0.818 16 A HN 0.636 nan 8.150 nan 0.000 0.443 17 D N -0.255 120.171 120.400 0.043 0.000 2.104 17 D HA -0.124 4.516 4.640 0.000 0.000 0.194 17 D C 2.122 178.512 176.300 0.150 0.000 0.994 17 D CA 1.654 55.681 54.000 0.045 0.000 0.830 17 D CB -0.727 39.987 40.800 -0.143 0.000 0.959 17 D HN 0.438 nan 8.370 nan 0.000 0.452 18 G N 0.924 109.805 108.800 0.135 0.000 2.421 18 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 18 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 18 G C 1.910 176.893 174.900 0.139 0.000 1.171 18 G CA 1.005 46.187 45.100 0.136 0.000 0.775 18 G HN 0.240 nan 8.290 nan 0.000 0.543 19 V N 0.569 120.574 119.914 0.152 0.000 2.392 19 V HA -0.157 3.963 4.120 0.000 0.000 0.249 19 V C 2.349 178.566 176.094 0.205 0.000 1.059 19 V CA 1.805 64.199 62.300 0.157 0.000 1.051 19 V CB -0.696 31.218 31.823 0.151 0.000 0.658 19 V HN 0.375 nan 8.190 nan 0.000 0.455 20 F N 2.030 122.030 119.950 0.083 0.000 2.134 20 F HA -0.156 4.371 4.527 0.000 0.000 0.299 20 F C 2.081 177.940 175.800 0.098 0.000 1.097 20 F CA 2.004 60.055 58.000 0.085 0.000 1.264 20 F CB -0.558 38.457 39.000 0.025 0.000 1.001 20 F HN 0.167 nan 8.300 nan 0.000 0.479 21 N N 0.470 119.167 118.700 -0.003 0.000 2.120 21 N HA -0.114 4.626 4.740 0.000 0.000 0.188 21 N C 1.855 177.377 175.510 0.020 0.000 1.024 21 N CA 1.582 54.588 53.050 -0.073 0.000 0.852 21 N CB -0.582 37.937 38.487 0.053 0.000 1.003 21 N HN 0.387 nan 8.380 nan 0.000 0.424 22 A N 0.265 123.128 122.820 0.072 0.000 2.119 22 A HA -0.050 4.270 4.320 0.000 0.000 0.217 22 A C 1.967 179.636 177.584 0.142 0.000 1.153 22 A CA 0.893 52.998 52.037 0.113 0.000 0.692 22 A CB -0.161 18.891 19.000 0.086 0.000 0.799 22 A HN 0.156 nan 8.150 nan 0.000 0.458 23 E N 0.066 120.323 120.200 0.094 0.000 2.051 23 E HA -0.062 4.288 4.350 0.000 0.000 0.189 23 E C 2.015 178.701 176.600 0.143 0.000 0.979 23 E CA 0.765 57.236 56.400 0.118 0.000 0.803 23 E CB -0.278 29.506 29.700 0.140 0.000 0.761 23 E HN 0.659 nan 8.360 nan 0.000 0.451 24 L N 0.019 121.269 121.223 0.044 0.000 2.042 24 L HA -0.224 4.116 4.340 0.000 0.000 0.210 24 L C 2.556 179.698 176.870 0.454 0.000 1.076 24 L CA 1.306 56.299 54.840 0.254 0.000 0.749 24 L CB -0.502 41.627 42.059 0.117 0.000 0.893 24 L HN 0.215 nan 8.230 nan 0.000 0.432 25 H N -0.958 118.269 119.070 0.261 0.000 2.352 25 H HA -0.196 4.360 4.556 0.000 0.000 0.299 25 H C 2.585 178.065 175.328 0.253 0.000 1.097 25 H CA 1.945 58.172 56.048 0.300 0.000 1.311 25 H CB 0.162 30.043 29.762 0.197 0.000 1.377 25 H HN 0.239 nan 8.280 nan 0.000 0.504 26 S N -0.698 115.185 115.700 0.304 0.000 2.383 26 S HA -0.172 4.298 4.470 0.000 0.000 0.227 26 S C 2.104 176.771 174.600 0.112 0.000 1.026 26 S CA 1.060 59.378 58.200 0.197 0.000 0.981 26 S CB -0.604 62.694 63.200 0.163 0.000 0.818 26 S HN 0.468 nan 8.310 nan 0.000 0.472 27 F N 1.693 121.612 119.950 -0.052 0.000 2.075 27 F HA 0.022 4.549 4.527 0.000 0.000 0.297 27 F C 1.507 177.080 175.800 -0.378 0.000 1.113 27 F CA 1.324 59.178 58.000 -0.245 0.000 1.218 27 F CB -1.086 37.702 39.000 -0.353 0.000 0.984 27 F HN 0.277 nan 8.300 nan 0.000 0.472 28 F N 1.256 120.803 119.950 -0.672 0.000 2.014 28 F HA -0.175 4.352 4.527 0.000 0.000 0.295 28 F C 3.082 178.386 175.800 -0.827 0.000 1.145 28 F CA 2.066 59.483 58.000 -0.972 0.000 1.178 28 F CB -1.486 36.925 39.000 -0.981 0.000 0.972 28 F HN 0.076 nan 8.300 nan 0.000 0.476 29 S N 0.335 115.744 115.700 -0.485 0.000 2.389 29 S HA -0.326 4.144 4.470 0.000 0.000 0.231 29 S C 1.871 176.408 174.600 -0.104 0.000 1.052 29 S CA 1.789 59.898 58.200 -0.152 0.000 1.053 29 S CB -0.867 62.483 63.200 0.250 0.000 0.886 29 S HN 0.407 nan 8.310 nan 0.000 0.456 30 K N 1.236 121.567 120.400 -0.115 0.000 2.097 30 K HA -0.049 4.271 4.320 0.000 0.000 0.205 30 K C 2.740 179.253 176.600 -0.145 0.000 1.050 30 K CA 1.611 57.846 56.287 -0.086 0.000 0.938 30 K CB -0.260 32.209 32.500 -0.052 0.000 0.718 30 K HN 0.704 nan 8.250 nan 0.000 0.442 31 S N 0.774 116.308 115.700 -0.278 0.000 2.427 31 S HA 0.056 4.526 4.470 0.000 0.000 0.224 31 S C 1.427 175.903 174.600 -0.207 0.000 1.047 31 S CA 0.094 58.136 58.200 -0.263 0.000 0.953 31 S CB -0.209 62.748 63.200 -0.405 0.000 0.824 31 S HN 0.114 nan 8.310 nan 0.000 0.502 32 L N 1.994 123.055 121.223 -0.270 0.000 2.930 32 L HA 0.251 4.591 4.340 0.000 0.000 0.250 32 L C 1.270 178.084 176.870 -0.094 0.000 1.320 32 L CA 0.110 54.841 54.840 -0.181 0.000 1.163 32 L CB -0.610 41.295 42.059 -0.256 0.000 1.542 32 L HN 0.406 nan 8.230 nan 0.000 0.428 33 Q N 0.187 119.949 119.800 -0.063 0.000 2.292 33 Q HA -0.027 4.313 4.340 0.000 0.000 0.247 33 Q C 0.140 176.143 176.000 0.005 0.000 0.911 33 Q CA 0.134 55.934 55.803 -0.006 0.000 0.948 33 Q CB 0.277 29.015 28.738 0.000 0.000 1.093 33 Q HN 0.544 nan 8.270 nan 0.000 0.428 34 D N -0.839 119.558 120.400 -0.005 0.000 2.871 34 D HA 0.118 4.758 4.640 0.000 0.000 0.291 34 D C 0.079 176.370 176.300 -0.016 0.000 1.150 34 D CA 0.114 54.103 54.000 -0.019 0.000 0.999 34 D CB -0.069 40.714 40.800 -0.028 0.000 1.452 34 D HN 0.208 nan 8.370 nan 0.000 0.465 35 A N 1.120 123.943 122.820 0.005 0.000 2.295 35 A HA 0.579 4.899 4.320 0.000 0.000 0.318 35 A C 0.726 178.345 177.584 0.059 0.000 1.134 35 A CA -0.013 52.035 52.037 0.019 0.000 0.827 35 A CB 0.699 19.712 19.000 0.022 0.000 1.136 35 A HN 0.083 nan 8.150 nan 0.000 0.493 36 G N 0.789 109.622 108.800 0.054 0.000 2.298 36 G HA2 0.259 4.219 3.960 0.000 0.000 0.284 36 G HA3 0.259 4.219 3.960 0.000 0.000 0.284 36 G C -0.141 174.828 174.900 0.116 0.000 1.013 36 G CA 0.346 45.488 45.100 0.071 0.000 1.365 36 G HN 0.634 nan 8.290 nan 0.000 0.415 37 Y N 2.920 123.216 120.300 -0.006 0.000 2.301 37 Y HA 0.530 5.080 4.550 0.000 0.000 0.325 37 Y C 0.567 176.458 175.900 -0.014 0.000 1.203 37 Y CA -0.689 57.395 58.100 -0.025 0.000 1.255 37 Y CB 1.806 40.245 38.460 -0.035 0.000 1.232 37 Y HN 0.443 nan 8.280 nan 0.000 0.501 38 A N 3.163 125.566 122.820 -0.695 0.000 1.922 38 A HA 0.738 5.058 4.320 0.000 0.000 0.192 38 A C 0.558 177.655 177.584 -0.811 0.000 2.007 38 A CA 0.616 52.300 52.037 -0.589 0.000 1.054 38 A CB -0.322 18.535 19.000 -0.238 0.000 1.106 38 A HN 1.053 nan 8.150 nan 0.000 0.639 39 G N -1.203 107.237 108.800 -0.600 0.000 2.815 39 G HA2 0.561 4.521 3.960 0.000 0.000 0.305 39 G HA3 0.561 4.521 3.960 0.000 0.000 0.305 39 G C -1.819 172.999 174.900 -0.136 0.000 1.277 39 G CA -0.370 44.554 45.100 -0.293 0.000 0.795 39 G HN 0.461 nan 8.290 nan 0.000 0.528 40 I N 0.788 121.337 120.570 -0.035 0.000 2.563 40 I HA 0.244 4.414 4.170 0.000 0.000 0.285 40 I C -0.971 175.126 176.117 -0.032 0.000 1.123 40 I CA -0.441 60.821 61.300 -0.064 0.000 1.059 40 I CB 2.338 40.277 38.000 -0.102 0.000 1.229 40 I HN 0.382 nan 8.210 nan 0.000 0.442 41 E N 5.629 125.801 120.200 -0.046 0.000 2.052 41 E HA 0.315 4.665 4.350 0.000 0.000 0.283 41 E C -0.836 175.744 176.600 -0.033 0.000 1.071 41 E CA -0.363 56.016 56.400 -0.035 0.000 0.851 41 E CB 2.040 31.709 29.700 -0.052 0.000 1.066 41 E HN 0.227 nan 8.360 nan 0.000 0.396 42 V N 5.338 125.248 119.914 -0.006 0.000 2.328 42 V HA 0.208 4.328 4.120 0.000 0.000 0.278 42 V C -0.032 176.072 176.094 0.017 0.000 1.021 42 V CA -0.611 61.700 62.300 0.017 0.000 0.838 42 V CB 0.887 32.741 31.823 0.052 0.000 0.999 42 V HN 0.558 nan 8.190 nan 0.000 0.447 43 R N 5.202 125.702 120.500 0.000 0.000 2.247 43 R HA 0.514 4.854 4.340 0.000 0.000 0.329 43 R C -0.281 176.018 176.300 -0.003 0.000 1.014 43 R CA -0.645 55.447 56.100 -0.013 0.000 0.907 43 R CB 1.522 31.796 30.300 -0.043 0.000 1.146 43 R HN 0.517 nan 8.270 nan 0.000 0.499 44 R N 1.707 122.203 120.500 -0.007 0.000 2.265 44 R HA 0.284 4.624 4.340 0.000 0.000 0.319 44 R C -0.765 175.505 176.300 -0.051 0.000 1.006 44 R CA 0.027 56.111 56.100 -0.025 0.000 0.880 44 R CB 1.337 31.613 30.300 -0.041 0.000 1.077 44 R HN 0.428 nan 8.270 nan 0.000 0.454 45 T N 5.088 119.608 114.554 -0.057 0.000 2.893 45 T HA 0.295 4.645 4.350 0.000 0.000 0.291 45 T C -1.944 172.705 174.700 -0.084 0.000 1.028 45 T CA -1.328 60.736 62.100 -0.061 0.000 0.995 45 T CB 1.931 70.772 68.868 -0.046 0.000 1.051 45 T HN 0.491 nan 8.240 nan 0.000 0.470 46 P HA -0.003 nan 4.420 nan 0.000 0.236 46 P C 0.761 177.988 177.300 -0.122 0.000 1.172 46 P CA 0.733 63.778 63.100 -0.092 0.000 0.759 46 P CB 0.089 31.752 31.700 -0.062 0.000 0.843 47 T N -0.996 113.492 114.554 -0.110 0.000 3.044 47 T HA 0.124 4.474 4.350 0.000 0.000 0.237 47 T C 0.554 175.167 174.700 -0.144 0.000 1.001 47 T CA 0.604 62.632 62.100 -0.120 0.000 1.160 47 T CB 0.248 69.079 68.868 -0.062 0.000 0.889 47 T HN 0.160 nan 8.240 nan 0.000 0.442 48 K N 1.753 122.100 120.400 -0.088 0.000 2.507 48 K HA 0.478 4.798 4.320 0.000 0.000 0.251 48 K C -1.477 175.111 176.600 -0.021 0.000 0.943 48 K CA -0.412 55.845 56.287 -0.050 0.000 0.794 48 K CB 2.165 34.670 32.500 0.009 0.000 1.188 48 K HN -0.094 nan 8.250 nan 0.000 0.428 49 T N 2.293 116.844 114.554 -0.005 0.000 2.729 49 T HA 0.081 4.431 4.350 0.000 0.000 0.296 49 T C -0.479 174.280 174.700 0.098 0.000 0.928 49 T CA -0.171 61.950 62.100 0.036 0.000 1.045 49 T CB 0.383 69.278 68.868 0.045 0.000 0.902 49 T HN 0.507 nan 8.240 nan 0.000 0.500 50 E N 4.833 125.085 120.200 0.087 0.000 2.073 50 E HA 0.344 4.694 4.350 0.000 0.000 0.269 50 E C -0.673 175.985 176.600 0.097 0.000 0.917 50 E CA -0.513 55.956 56.400 0.114 0.000 0.757 50 E CB 0.549 30.268 29.700 0.031 0.000 1.111 50 E HN 0.573 nan 8.360 nan 0.000 0.410 51 I N 4.637 125.306 120.570 0.164 0.000 2.396 51 I HA 0.314 4.484 4.170 0.000 0.000 0.292 51 I C 0.188 176.361 176.117 0.093 0.000 0.999 51 I CA -0.603 60.753 61.300 0.094 0.000 1.310 51 I CB 1.087 39.162 38.000 0.125 0.000 1.404 51 I HN 0.413 nan 8.210 nan 0.000 0.496 52 R N 7.253 127.744 120.500 -0.015 0.000 2.412 52 R HA 0.507 4.847 4.340 0.000 0.000 0.304 52 R C -1.043 175.222 176.300 -0.058 0.000 1.066 52 R CA -0.660 55.442 56.100 0.002 0.000 0.923 52 R CB 1.364 31.627 30.300 -0.061 0.000 1.156 52 R HN 0.535 nan 8.270 nan 0.000 0.513 53 I N 3.310 123.843 120.570 -0.063 0.000 2.416 53 I HA 0.135 4.305 4.170 0.000 0.000 0.288 53 I C 0.175 176.301 176.117 0.015 0.000 1.051 53 I CA -0.169 61.085 61.300 -0.077 0.000 1.375 53 I CB 0.712 38.641 38.000 -0.118 0.000 1.407 53 I HN 0.248 nan 8.210 nan 0.000 0.516 54 K N 6.194 126.604 120.400 0.016 0.000 2.235 54 K HA 0.816 5.136 4.320 0.000 0.000 0.266 54 K C -0.682 175.936 176.600 0.030 0.000 0.980 54 K CA -0.500 55.790 56.287 0.004 0.000 0.849 54 K CB 1.967 34.443 32.500 -0.040 0.000 1.098 54 K HN 0.694 nan 8.250 nan 0.000 0.445 55 A N 1.579 124.426 122.820 0.045 0.000 2.532 55 A HA 0.462 4.782 4.320 0.000 0.000 0.290 55 A C 0.491 178.095 177.584 0.033 0.000 1.143 55 A CA -0.711 51.361 52.037 0.059 0.000 0.728 55 A CB 1.423 20.478 19.000 0.091 0.000 1.317 55 A HN 0.598 nan 8.150 nan 0.000 0.414 56 T N 0.257 114.831 114.554 0.032 0.000 2.978 56 T HA 0.048 4.398 4.350 0.000 0.000 0.262 56 T C 0.601 175.310 174.700 0.015 0.000 1.063 56 T CA 1.459 63.572 62.100 0.021 0.000 1.140 56 T CB -0.226 68.656 68.868 0.023 0.000 0.886 56 T HN 0.553 nan 8.240 nan 0.000 0.470 57 K N 1.470 121.882 120.400 0.019 0.000 2.901 57 K HA 0.216 4.536 4.320 0.000 0.000 0.199 57 K C -2.058 174.551 176.600 0.014 0.000 1.140 57 K CA -1.600 54.692 56.287 0.009 0.000 1.030 57 K CB 1.300 33.801 32.500 0.001 0.000 1.437 57 K HN 0.088 nan 8.250 nan 0.000 0.552 58 P HA -0.308 nan 4.420 nan 0.000 0.218 58 P C 1.291 178.596 177.300 0.008 0.000 1.150 58 P CA 1.407 64.517 63.100 0.018 0.000 0.841 58 P CB 0.488 32.198 31.700 0.017 0.000 0.784 59 Q N 0.179 119.979 119.800 0.001 0.000 2.152 59 Q HA -0.213 4.128 4.340 0.000 0.000 0.206 59 Q C 2.368 178.368 176.000 -0.000 0.000 0.985 59 Q CA 1.863 57.664 55.803 -0.004 0.000 0.863 59 Q CB -0.951 27.783 28.738 -0.008 0.000 0.904 59 Q HN 0.286 nan 8.270 nan 0.000 0.422 60 Q N -0.814 118.987 119.800 0.002 0.000 2.119 60 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 60 Q C 2.152 178.161 176.000 0.015 0.000 0.972 60 Q CA 1.524 57.330 55.803 0.004 0.000 0.847 60 Q CB -0.212 28.525 28.738 -0.001 0.000 0.903 60 Q HN 0.416 nan 8.270 nan 0.000 0.433 61 V N 1.062 120.990 119.914 0.023 0.000 2.261 61 V HA -0.247 3.873 4.120 0.000 0.000 0.246 61 V C 2.380 178.507 176.094 0.056 0.000 1.047 61 V CA 1.589 63.914 62.300 0.041 0.000 1.015 61 V CB -0.888 30.963 31.823 0.046 0.000 0.642 61 V HN 0.222 nan 8.190 nan 0.000 0.446 62 I N 0.581 121.168 120.570 0.027 0.000 2.248 62 I HA 0.048 4.218 4.170 0.000 0.000 0.248 62 I C 1.515 177.672 176.117 0.066 0.000 1.107 62 I CA 1.317 62.633 61.300 0.027 0.000 1.373 62 I CB -1.047 36.938 38.000 -0.025 0.000 1.055 62 I HN 0.582 nan 8.210 nan 0.000 0.418 63 G N -0.148 108.676 108.800 0.040 0.000 2.512 63 G HA2 -0.186 3.774 3.960 0.000 0.000 0.210 63 G HA3 -0.186 3.774 3.960 0.000 0.000 0.210 63 G C 0.136 175.048 174.900 0.021 0.000 1.295 63 G CA -0.352 44.769 45.100 0.036 0.000 0.934 63 G HN -0.024 nan 8.290 nan 0.000 0.554 64 V N 0.047 119.972 119.914 0.018 0.000 2.418 64 V HA 0.138 4.258 4.120 0.000 0.000 0.208 64 V C 2.418 178.517 176.094 0.010 0.000 1.093 64 V CA 1.993 64.299 62.300 0.010 0.000 1.139 64 V CB -0.701 31.126 31.823 0.007 0.000 0.720 64 V HN 0.690 nan 8.190 nan 0.000 0.483 65 E N 0.884 121.089 120.200 0.008 0.000 2.338 65 E HA 0.032 4.382 4.350 0.000 0.000 0.197 65 E C 1.411 178.020 176.600 0.015 0.000 1.007 65 E CA 1.201 57.605 56.400 0.006 0.000 0.849 65 E CB 0.043 29.744 29.700 0.001 0.000 0.774 65 E HN 0.893 nan 8.360 nan 0.000 0.506 66 G N 0.797 109.614 108.800 0.028 0.000 2.215 66 G HA2 -0.132 3.828 3.960 0.000 0.000 0.187 66 G HA3 -0.132 3.828 3.960 0.000 0.000 0.187 66 G C 0.831 175.763 174.900 0.052 0.000 1.039 66 G CA -0.093 45.042 45.100 0.060 0.000 0.771 66 G HN -0.063 nan 8.290 nan 0.000 0.507 67 K N 0.444 120.863 120.400 0.033 0.000 1.969 67 K HA -0.111 4.209 4.320 0.000 0.000 0.223 67 K C 2.402 179.022 176.600 0.033 0.000 1.048 67 K CA 1.880 58.178 56.287 0.019 0.000 0.983 67 K CB -0.297 32.214 32.500 0.020 0.000 0.738 67 K HN 0.250 nan 8.250 nan 0.000 0.446 68 K N 0.488 120.926 120.400 0.064 0.000 2.020 68 K HA -0.224 4.096 4.320 0.000 0.000 0.212 68 K C 2.216 178.894 176.600 0.131 0.000 1.050 68 K CA 1.967 58.311 56.287 0.095 0.000 0.929 68 K CB -0.789 31.762 32.500 0.087 0.000 0.714 68 K HN 0.287 nan 8.250 nan 0.000 0.443 69 H N 0.548 119.642 119.070 0.041 0.000 2.325 69 H HA -0.149 4.407 4.556 0.000 0.000 0.293 69 H C 1.412 176.767 175.328 0.045 0.000 1.106 69 H CA 2.447 58.521 56.048 0.043 0.000 1.247 69 H CB 0.068 29.830 29.762 0.000 0.000 1.359 69 H HN 0.225 nan 8.280 nan 0.000 0.488 70 K N -0.112 120.174 120.400 -0.190 0.000 2.116 70 K HA -0.056 4.264 4.320 0.000 0.000 0.203 70 K C 2.325 178.828 176.600 -0.161 0.000 1.052 70 K CA 1.138 57.272 56.287 -0.254 0.000 0.952 70 K CB 0.075 32.472 32.500 -0.172 0.000 0.729 70 K HN 0.490 nan 8.250 nan 0.000 0.446 71 E N 1.124 121.268 120.200 -0.093 0.000 2.058 71 E HA -0.184 4.166 4.350 0.000 0.000 0.194 71 E C 2.100 178.733 176.600 0.054 0.000 0.997 71 E CA 1.066 57.377 56.400 -0.148 0.000 0.801 71 E CB -0.113 29.614 29.700 0.045 0.000 0.746 71 E HN 0.239 nan 8.360 nan 0.000 0.450 72 L N 0.567 121.944 121.223 0.257 0.000 2.005 72 L HA -0.130 4.210 4.340 0.000 0.000 0.207 72 L C 2.646 179.708 176.870 0.320 0.000 1.072 72 L CA 1.351 56.460 54.840 0.449 0.000 0.744 72 L CB -0.986 41.303 42.059 0.383 0.000 0.895 72 L HN 0.163 nan 8.230 nan 0.000 0.433 73 T N -0.638 114.003 114.554 0.145 0.000 2.699 73 T HA -0.251 4.099 4.350 0.000 0.000 0.268 73 T C 1.957 176.693 174.700 0.059 0.000 1.036 73 T CA 1.438 63.589 62.100 0.086 0.000 1.147 73 T CB -0.168 68.639 68.868 -0.102 0.000 0.862 73 T HN 0.352 nan 8.240 nan 0.000 0.446 74 Q N -0.520 119.258 119.800 -0.037 0.000 2.049 74 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 74 Q C 2.156 178.139 176.000 -0.029 0.000 0.971 74 Q CA 1.076 56.826 55.803 -0.088 0.000 0.833 74 Q CB -0.266 28.336 28.738 -0.227 0.000 0.896 74 Q HN 0.435 nan 8.270 nan 0.000 0.434 75 F N 1.131 121.088 119.950 0.011 0.000 2.120 75 F HA -0.247 4.280 4.527 0.000 0.000 0.300 75 F C 2.104 177.835 175.800 -0.116 0.000 1.095 75 F CA 1.143 59.110 58.000 -0.056 0.000 1.249 75 F CB -0.520 38.471 39.000 -0.015 0.000 0.995 75 F HN 0.056 nan 8.300 nan 0.000 0.480 76 L N -0.869 120.453 121.223 0.166 0.000 2.056 76 L HA -0.232 4.108 4.340 0.000 0.000 0.207 76 L C 2.356 179.409 176.870 0.304 0.000 1.078 76 L CA 1.224 56.204 54.840 0.233 0.000 0.749 76 L CB -0.913 41.298 42.059 0.253 0.000 0.901 76 L HN 0.154 nan 8.230 nan 0.000 0.433 77 Q N -0.005 119.910 119.800 0.191 0.000 2.308 77 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 77 Q C 2.011 178.064 176.000 0.088 0.000 0.985 77 Q CA 1.025 56.918 55.803 0.149 0.000 0.881 77 Q CB -0.041 28.743 28.738 0.076 0.000 0.917 77 Q HN 0.344 nan 8.270 nan 0.000 0.443 78 K N 0.318 120.752 120.400 0.055 0.000 2.217 78 K HA -0.025 4.295 4.320 0.000 0.000 0.202 78 K C 1.796 178.333 176.600 -0.105 0.000 1.051 78 K CA 0.899 57.181 56.287 -0.008 0.000 0.952 78 K CB 0.038 32.557 32.500 0.031 0.000 0.736 78 K HN 0.203 nan 8.250 nan 0.000 0.453 79 R N -0.446 119.923 120.500 -0.218 0.000 2.123 79 R HA 0.104 4.444 4.340 0.000 0.000 0.209 79 R C 0.192 176.112 176.300 -0.632 0.000 1.078 79 R CA 0.620 56.337 56.100 -0.638 0.000 1.028 79 R CB 0.392 29.915 30.300 -1.296 0.000 0.939 79 R HN 0.115 nan 8.270 nan 0.000 0.463 80 F N -0.270 119.706 119.950 0.045 0.000 2.576 80 F HA 0.410 4.937 4.527 0.000 0.000 0.365 80 F C 0.481 176.340 175.800 0.098 0.000 1.506 80 F CA -1.407 56.632 58.000 0.064 0.000 1.113 80 F CB -0.175 38.871 39.000 0.077 0.000 1.293 80 F HN -0.161 nan 8.300 nan 0.000 0.540 81 G N -0.141 108.794 108.800 0.226 0.000 2.630 81 G HA2 0.188 4.148 3.960 0.000 0.000 0.236 81 G HA3 0.188 4.148 3.960 0.000 0.000 0.236 81 G C -1.216 173.807 174.900 0.205 0.000 1.248 81 G CA 0.306 45.511 45.100 0.175 0.000 0.844 81 G HN 0.520 nan 8.290 nan 0.000 0.588 82 Y N -0.093 120.245 120.300 0.064 0.000 3.090 82 Y HA 0.080 4.630 4.550 0.000 0.000 0.225 82 Y C 1.611 177.533 175.900 0.037 0.000 0.820 82 Y CA -0.169 57.959 58.100 0.046 0.000 1.203 82 Y CB -0.309 38.182 38.460 0.052 0.000 1.137 82 Y HN 0.798 nan 8.280 nan 0.000 0.518 83 S N -1.570 114.194 115.700 0.107 0.000 2.497 83 S HA -0.253 4.217 4.470 0.000 0.000 0.260 83 S C 1.193 175.861 174.600 0.113 0.000 0.988 83 S CA 1.695 59.943 58.200 0.079 0.000 0.967 83 S CB -0.097 63.113 63.200 0.016 0.000 0.741 83 S HN 0.681 nan 8.310 nan 0.000 0.521 84 D N 2.101 122.629 120.400 0.213 0.000 2.636 84 D HA -0.060 4.580 4.640 0.000 0.000 0.256 84 D C 0.624 177.010 176.300 0.144 0.000 1.280 84 D CA 0.503 54.624 54.000 0.202 0.000 0.910 84 D CB -0.922 40.082 40.800 0.340 0.000 1.045 84 D HN 0.394 nan 8.370 nan 0.000 0.472 85 D N 0.182 120.650 120.400 0.114 0.000 3.041 85 D HA -0.279 4.361 4.640 0.000 0.000 0.214 85 D C 1.197 177.556 176.300 0.098 0.000 1.153 85 D CA 0.896 54.949 54.000 0.089 0.000 0.972 85 D CB -0.441 40.400 40.800 0.068 0.000 1.126 85 D HN 0.529 nan 8.370 nan 0.000 0.400 86 Q N -0.050 119.808 119.800 0.096 0.000 2.029 86 Q HA -0.115 4.225 4.340 0.000 0.000 0.209 86 Q C 1.417 177.456 176.000 0.064 0.000 0.999 86 Q CA 1.132 56.947 55.803 0.020 0.000 0.857 86 Q CB -0.035 28.616 28.738 -0.146 0.000 0.926 86 Q HN 0.529 nan 8.270 nan 0.000 0.415 87 I N 2.022 122.657 120.570 0.109 0.000 2.278 87 I HA 0.023 4.193 4.170 0.000 0.000 0.300 87 I C 0.180 176.399 176.117 0.170 0.000 1.174 87 I CA 0.047 61.433 61.300 0.143 0.000 1.347 87 I CB 0.044 38.146 38.000 0.169 0.000 1.473 87 I HN 0.192 nan 8.210 nan 0.000 0.595 88 Q N 6.716 126.637 119.800 0.201 0.000 2.293 88 Q HA 0.565 4.905 4.340 0.000 0.000 0.261 88 Q C -0.959 175.240 176.000 0.331 0.000 0.960 88 Q CA -0.718 55.222 55.803 0.229 0.000 0.882 88 Q CB 2.077 30.953 28.738 0.229 0.000 1.275 88 Q HN 0.555 nan 8.270 nan 0.000 0.445 89 I N 2.662 123.420 120.570 0.314 0.000 2.498 89 I HA 0.425 4.595 4.170 0.000 0.000 0.301 89 I C -1.027 175.202 176.117 0.187 0.000 0.984 89 I CA -0.758 60.758 61.300 0.359 0.000 1.204 89 I CB 1.015 39.247 38.000 0.387 0.000 1.362 89 I HN 0.565 nan 8.210 nan 0.000 0.471 90 W N 3.445 124.767 121.300 0.036 0.000 2.883 90 W HA 0.667 5.327 4.660 0.000 0.000 0.335 90 W C -0.555 175.939 176.519 -0.043 0.000 1.083 90 W CA -0.692 56.634 57.345 -0.032 0.000 1.233 90 W CB 1.804 31.251 29.460 -0.022 0.000 1.412 90 W HN 0.407 nan 8.180 nan 0.000 0.490 91 A N 2.618 125.527 122.820 0.149 0.000 2.258 91 A HA 0.604 4.924 4.320 0.000 0.000 0.316 91 A C -0.280 177.358 177.584 0.090 0.000 1.279 91 A CA -0.573 51.516 52.037 0.087 0.000 0.876 91 A CB 0.457 19.477 19.000 0.034 0.000 1.170 91 A HN 0.633 nan 8.150 nan 0.000 0.520 92 E N 3.339 123.582 120.200 0.072 0.000 2.313 92 E HA 0.357 4.707 4.350 0.000 0.000 0.272 92 E C -2.408 174.214 176.600 0.036 0.000 1.038 92 E CA -1.774 54.657 56.400 0.052 0.000 0.863 92 E CB 1.485 31.202 29.700 0.029 0.000 1.060 92 E HN 0.497 nan 8.360 nan 0.000 0.402 93 P HA 0.246 nan 4.420 nan 0.000 0.292 93 P C -0.501 176.813 177.300 0.022 0.000 1.287 93 P CA -0.195 62.917 63.100 0.021 0.000 0.800 93 P CB 0.787 32.495 31.700 0.013 0.000 0.945 94 I N 4.868 125.450 120.570 0.021 0.000 2.256 94 I HA 0.035 4.205 4.170 0.000 0.000 0.294 94 I C 1.648 177.789 176.117 0.039 0.000 1.127 94 I CA -0.588 60.731 61.300 0.033 0.000 1.247 94 I CB 0.479 38.493 38.000 0.023 0.000 1.460 94 I HN 0.248 nan 8.210 nan 0.000 0.511 95 K N 4.857 125.293 120.400 0.061 0.000 1.988 95 K HA -0.194 4.126 4.320 0.000 0.000 0.231 95 K C 0.304 176.866 176.600 -0.064 0.000 1.044 95 K CA 1.922 58.215 56.287 0.009 0.000 1.013 95 K CB -0.583 32.001 32.500 0.139 0.000 0.736 95 K HN 0.292 nan 8.250 nan 0.000 0.446 96 F N 2.641 122.532 119.950 -0.099 0.000 2.423 96 F HA 0.165 4.692 4.527 0.000 0.000 0.356 96 F C 1.643 177.386 175.800 -0.095 0.000 1.170 96 F CA -0.523 57.400 58.000 -0.129 0.000 1.163 96 F CB 0.481 39.349 39.000 -0.221 0.000 1.318 96 F HN 0.112 nan 8.300 nan 0.000 0.569 97 K N 2.567 122.997 120.400 0.050 0.000 2.015 97 K HA -0.191 4.129 4.320 0.000 0.000 0.216 97 K C 2.059 178.677 176.600 0.030 0.000 1.052 97 K CA 1.896 58.200 56.287 0.029 0.000 0.937 97 K CB -0.688 31.815 32.500 0.006 0.000 0.719 97 K HN 0.787 nan 8.250 nan 0.000 0.446 98 G N 1.066 109.878 108.800 0.022 0.000 2.615 98 G HA2 -0.160 3.800 3.960 0.000 0.000 0.213 98 G HA3 -0.160 3.800 3.960 0.000 0.000 0.213 98 G C 1.190 176.085 174.900 -0.009 0.000 1.135 98 G CA 0.368 45.466 45.100 -0.003 0.000 0.772 98 G HN 0.337 nan 8.290 nan 0.000 0.542 99 L N -0.347 120.875 121.223 -0.001 0.000 2.590 99 L HA 0.412 4.752 4.340 0.000 0.000 0.227 99 L C 1.078 177.929 176.870 -0.032 0.000 1.099 99 L CA -0.134 54.678 54.840 -0.047 0.000 0.872 99 L CB 0.357 42.342 42.059 -0.125 0.000 1.088 99 L HN 0.148 nan 8.230 nan 0.000 0.479 100 C N -0.281 119.013 119.300 -0.010 0.000 2.285 100 C HA 0.628 5.088 4.460 0.000 0.000 0.335 100 C C 1.927 176.915 174.990 -0.003 0.000 1.267 100 C CA -0.117 58.894 59.018 -0.012 0.000 1.762 100 C CB 0.140 27.875 27.740 -0.009 0.000 2.365 100 C HN 0.570 nan 8.230 nan 0.000 0.527 101 A N 4.009 126.826 122.820 -0.004 0.000 1.898 101 A HA -0.013 4.307 4.320 0.000 0.000 0.214 101 A C 2.415 180.007 177.584 0.014 0.000 1.183 101 A CA 1.816 53.858 52.037 0.008 0.000 0.622 101 A CB -1.009 17.995 19.000 0.008 0.000 0.824 101 A HN 1.002 nan 8.150 nan 0.000 0.444 102 S N -0.200 115.500 115.700 0.001 0.000 2.392 102 S HA -0.185 4.285 4.470 0.000 0.000 0.232 102 S C 2.090 176.707 174.600 0.029 0.000 1.041 102 S CA 1.925 60.129 58.200 0.007 0.000 1.026 102 S CB -0.436 62.742 63.200 -0.035 0.000 0.845 102 S HN 0.806 nan 8.310 nan 0.000 0.465 103 A N 1.009 123.843 122.820 0.022 0.000 1.854 103 A HA -0.033 4.287 4.320 0.000 0.000 0.214 103 A C 2.191 179.808 177.584 0.055 0.000 1.192 103 A CA 1.268 53.329 52.037 0.040 0.000 0.611 103 A CB -0.784 18.233 19.000 0.029 0.000 0.832 103 A HN 0.547 nan 8.150 nan 0.000 0.442 104 Q N 0.070 119.898 119.800 0.047 0.000 2.152 104 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 104 Q C 2.293 178.340 176.000 0.079 0.000 0.985 104 Q CA 1.747 57.586 55.803 0.059 0.000 0.863 104 Q CB -0.898 27.863 28.738 0.038 0.000 0.904 104 Q HN 0.516 nan 8.270 nan 0.000 0.422 105 V N 1.011 120.966 119.914 0.069 0.000 2.343 105 V HA -0.252 3.868 4.120 0.000 0.000 0.247 105 V C 2.300 178.454 176.094 0.101 0.000 1.051 105 V CA 2.094 64.441 62.300 0.077 0.000 1.036 105 V CB -0.640 31.219 31.823 0.060 0.000 0.654 105 V HN 0.407 nan 8.190 nan 0.000 0.451 106 E N 0.346 120.606 120.200 0.100 0.000 2.110 106 E HA -0.208 4.142 4.350 0.000 0.000 0.193 106 E C 2.248 178.939 176.600 0.152 0.000 0.988 106 E CA 1.245 57.715 56.400 0.117 0.000 0.804 106 E CB -0.219 29.538 29.700 0.095 0.000 0.745 106 E HN 0.574 nan 8.360 nan 0.000 0.458 107 A N 0.790 123.697 122.820 0.144 0.000 1.902 107 A HA -0.206 4.114 4.320 0.000 0.000 0.217 107 A C 2.111 179.825 177.584 0.216 0.000 1.181 107 A CA 1.775 53.927 52.037 0.192 0.000 0.623 107 A CB -0.525 18.581 19.000 0.178 0.000 0.818 107 A HN 0.407 nan 8.150 nan 0.000 0.443 108 M N 0.442 120.142 119.600 0.168 0.000 2.175 108 M HA -0.090 4.390 4.480 0.000 0.000 0.264 108 M C 1.687 178.074 176.300 0.146 0.000 1.063 108 M CA 2.092 57.479 55.300 0.144 0.000 1.119 108 M CB -0.845 31.827 32.600 0.120 0.000 1.377 108 M HN 0.588 nan 8.290 nan 0.000 0.415 109 N N -1.385 117.413 118.700 0.163 0.000 2.166 109 N HA -0.242 4.498 4.740 0.000 0.000 0.186 109 N C 1.847 177.477 175.510 0.199 0.000 1.019 109 N CA 1.219 54.376 53.050 0.179 0.000 0.856 109 N CB -0.194 38.398 38.487 0.173 0.000 0.993 109 N HN 0.502 nan 8.380 nan 0.000 0.426 110 Y N 1.674 122.020 120.300 0.076 0.000 2.184 110 Y HA 0.001 4.551 4.550 0.000 0.000 0.290 110 Y C 2.074 177.994 175.900 0.034 0.000 1.129 110 Y CA 1.308 59.438 58.100 0.051 0.000 1.144 110 Y CB -0.176 38.308 38.460 0.040 0.000 0.995 110 Y HN -0.094 nan 8.280 nan 0.000 0.513 111 K N 0.162 120.501 120.400 -0.102 0.000 2.063 111 K HA -0.171 4.149 4.320 0.000 0.000 0.208 111 K C 2.049 178.558 176.600 -0.151 0.000 1.048 111 K CA 1.866 58.033 56.287 -0.200 0.000 0.928 111 K CB -0.516 31.951 32.500 -0.054 0.000 0.713 111 K HN 0.384 nan 8.250 nan 0.000 0.442 112 L N 0.758 121.969 121.223 -0.021 0.000 2.131 112 L HA -0.141 4.199 4.340 0.000 0.000 0.210 112 L C 2.153 179.011 176.870 -0.020 0.000 1.092 112 L CA 0.850 55.727 54.840 0.061 0.000 0.759 112 L CB -0.347 41.838 42.059 0.210 0.000 0.903 112 L HN 0.131 nan 8.230 nan 0.000 0.435 113 L N -0.466 120.698 121.223 -0.098 0.000 2.554 113 L HA -0.042 4.298 4.340 0.000 0.000 0.226 113 L C 1.977 178.700 176.870 -0.245 0.000 1.137 113 L CA 0.530 55.247 54.840 -0.205 0.000 0.863 113 L CB -0.134 41.873 42.059 -0.086 0.000 0.985 113 L HN 0.175 nan 8.230 nan 0.000 0.451 114 K N -0.010 120.217 120.400 -0.289 0.000 2.397 114 K HA 0.015 4.335 4.320 0.000 0.000 0.202 114 K C -0.268 176.215 176.600 -0.195 0.000 1.022 114 K CA 0.022 56.134 56.287 -0.292 0.000 1.141 114 K CB 0.366 32.585 32.500 -0.469 0.000 0.857 114 K HN 0.103 nan 8.250 nan 0.000 0.514 115 D N 0.078 120.380 120.400 -0.163 0.000 3.068 115 D HA -0.143 4.497 4.640 0.000 0.000 0.218 115 D C -0.561 175.695 176.300 -0.072 0.000 1.145 115 D CA 0.550 54.488 54.000 -0.104 0.000 0.896 115 D CB -1.408 39.334 40.800 -0.097 0.000 1.105 115 D HN 0.018 nan 8.370 nan 0.000 0.423 116 V N 2.527 122.390 119.914 -0.085 0.000 2.479 116 V HA 0.142 4.262 4.120 0.000 0.000 0.281 116 V C -1.124 174.951 176.094 -0.031 0.000 1.031 116 V CA -0.804 61.454 62.300 -0.070 0.000 1.038 116 V CB 0.718 32.483 31.823 -0.096 0.000 0.981 116 V HN 0.013 nan 8.190 nan 0.000 0.478 117 P HA -0.014 nan 4.420 nan 0.000 0.267 117 P C 1.120 178.411 177.300 -0.015 0.000 1.195 117 P CA 0.082 63.179 63.100 -0.005 0.000 0.773 117 P CB 0.673 32.366 31.700 -0.011 0.000 0.837 118 V N 3.491 123.411 119.914 0.010 0.000 2.214 118 V HA -0.302 3.818 4.120 0.000 0.000 0.247 118 V C 2.706 178.684 176.094 -0.194 0.000 1.051 118 V CA 2.173 64.470 62.300 -0.005 0.000 1.003 118 V CB -1.558 30.334 31.823 0.115 0.000 0.635 118 V HN 0.526 nan 8.190 nan 0.000 0.447 119 R N -0.041 120.323 120.500 -0.227 0.000 2.094 119 R HA -0.186 4.154 4.340 0.000 0.000 0.239 119 R C 2.349 178.459 176.300 -0.316 0.000 1.137 119 R CA 1.987 57.816 56.100 -0.452 0.000 0.943 119 R CB -0.869 29.332 30.300 -0.166 0.000 0.850 119 R HN 0.443 nan 8.270 nan 0.000 0.433 120 L N 1.000 122.132 121.223 -0.151 0.000 2.013 120 L HA -0.208 4.132 4.340 0.000 0.000 0.212 120 L C 2.236 179.060 176.870 -0.077 0.000 1.073 120 L CA 2.111 56.897 54.840 -0.089 0.000 0.753 120 L CB -0.764 41.262 42.059 -0.055 0.000 0.890 120 L HN 0.211 nan 8.230 nan 0.000 0.432 121 A N -0.111 122.655 122.820 -0.089 0.000 1.836 121 A HA -0.220 4.100 4.320 0.000 0.000 0.215 121 A C 2.490 180.055 177.584 -0.033 0.000 1.214 121 A CA 2.673 54.686 52.037 -0.040 0.000 0.636 121 A CB -1.678 17.302 19.000 -0.033 0.000 0.847 121 A HN 0.646 nan 8.150 nan 0.000 0.451 122 A N -0.333 122.395 122.820 -0.154 0.000 1.971 122 A HA -0.322 3.998 4.320 0.000 0.000 0.222 122 A C 1.985 179.499 177.584 -0.116 0.000 1.182 122 A CA 2.249 54.188 52.037 -0.164 0.000 0.649 122 A CB -1.005 17.733 19.000 -0.437 0.000 0.818 122 A HN 0.670 nan 8.150 nan 0.000 0.458 123 N N -1.660 116.950 118.700 -0.151 0.000 2.069 123 N HA -0.212 4.528 4.740 0.000 0.000 0.191 123 N C 1.685 177.192 175.510 -0.005 0.000 1.031 123 N CA 1.922 54.929 53.050 -0.071 0.000 0.852 123 N CB -0.557 37.893 38.487 -0.061 0.000 1.018 123 N HN 0.693 nan 8.380 nan 0.000 0.423 124 Y N 1.809 122.072 120.300 -0.061 0.000 2.081 124 Y HA -0.220 4.330 4.550 0.000 0.000 0.280 124 Y C 2.133 178.025 175.900 -0.014 0.000 1.163 124 Y CA 1.590 59.672 58.100 -0.030 0.000 1.135 124 Y CB -0.427 38.019 38.460 -0.023 0.000 0.970 124 Y HN -0.059 nan 8.280 nan 0.000 0.498 125 I N 0.159 120.715 120.570 -0.024 0.000 2.202 125 I HA -0.290 3.880 4.170 0.000 0.000 0.242 125 I C 2.525 178.577 176.117 -0.108 0.000 1.091 125 I CA 1.370 62.621 61.300 -0.082 0.000 1.368 125 I CB -0.846 37.184 38.000 0.050 0.000 1.058 125 I HN 0.243 nan 8.210 nan 0.000 0.410 126 I N 0.407 120.943 120.570 -0.056 0.000 2.179 126 I HA -0.309 3.861 4.170 0.000 0.000 0.242 126 I C 2.511 178.584 176.117 -0.073 0.000 1.088 126 I CA 1.542 62.819 61.300 -0.038 0.000 1.357 126 I CB -0.344 37.658 38.000 0.004 0.000 1.051 126 I HN 0.248 nan 8.210 nan 0.000 0.409 127 K N 0.049 120.388 120.400 -0.102 0.000 2.032 127 K HA -0.201 4.119 4.320 0.000 0.000 0.209 127 K C 2.290 178.800 176.600 -0.151 0.000 1.048 127 K CA 1.766 57.989 56.287 -0.107 0.000 0.927 127 K CB -0.330 32.109 32.500 -0.101 0.000 0.712 127 K HN 0.140 nan 8.250 nan 0.000 0.441 128 S N 0.562 116.103 115.700 -0.265 0.000 2.400 128 S HA -0.116 4.354 4.470 0.000 0.000 0.232 128 S C 1.955 176.464 174.600 -0.152 0.000 1.025 128 S CA 1.033 59.067 58.200 -0.277 0.000 0.993 128 S CB -0.120 62.783 63.200 -0.496 0.000 0.808 128 S HN 0.087 nan 8.310 nan 0.000 0.478 129 V N 1.841 121.684 119.914 -0.118 0.000 2.283 129 V HA -0.094 4.026 4.120 0.000 0.000 0.243 129 V C 2.225 178.285 176.094 -0.057 0.000 1.039 129 V CA 1.864 64.123 62.300 -0.068 0.000 1.016 129 V CB -0.577 31.220 31.823 -0.043 0.000 0.650 129 V HN 0.510 nan 8.190 nan 0.000 0.449 130 I N -0.043 120.494 120.570 -0.056 0.000 2.208 130 I HA -0.318 3.852 4.170 0.000 0.000 0.245 130 I C 2.632 178.719 176.117 -0.051 0.000 1.097 130 I CA 1.782 63.052 61.300 -0.050 0.000 1.363 130 I CB -0.457 37.516 38.000 -0.046 0.000 1.051 130 I HN 0.358 nan 8.210 nan 0.000 0.413 131 Q N 1.260 121.025 119.800 -0.057 0.000 2.077 131 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 131 Q C 1.859 177.840 176.000 -0.031 0.000 0.989 131 Q CA 1.962 57.737 55.803 -0.048 0.000 0.853 131 Q CB -0.356 28.343 28.738 -0.066 0.000 0.907 131 Q HN 0.383 nan 8.270 nan 0.000 0.418 132 D N -1.653 118.728 120.400 -0.032 0.000 2.403 132 D HA -0.060 4.580 4.640 0.000 0.000 0.227 132 D C 0.420 176.713 176.300 -0.011 0.000 0.995 132 D CA 1.175 55.179 54.000 0.006 0.000 0.928 132 D CB 0.012 40.820 40.800 0.014 0.000 0.887 132 D HN 0.553 nan 8.370 nan 0.000 0.529 133 G N -0.283 108.489 108.800 -0.047 0.000 2.183 133 G HA2 -0.112 3.848 3.960 0.000 0.000 0.168 133 G HA3 -0.112 3.848 3.960 0.000 0.000 0.168 133 G C 0.475 175.325 174.900 -0.083 0.000 1.008 133 G CA 0.149 45.202 45.100 -0.079 0.000 0.677 133 G HN 0.537 nan 8.290 nan 0.000 0.498 134 A N 0.060 122.840 122.820 -0.068 0.000 2.492 134 A HA 0.589 4.909 4.320 0.000 0.000 0.236 134 A C 1.190 178.746 177.584 -0.046 0.000 1.078 134 A CA 1.495 53.502 52.037 -0.049 0.000 0.773 134 A CB 0.351 19.330 19.000 -0.035 0.000 1.023 134 A HN 0.528 nan 8.150 nan 0.000 0.504 135 K N -0.197 120.190 120.400 -0.021 0.000 2.355 135 K HA 0.340 4.660 4.320 0.000 0.000 0.198 135 K C 0.331 176.893 176.600 -0.063 0.000 1.039 135 K CA 0.750 57.003 56.287 -0.056 0.000 1.075 135 K CB 0.387 32.916 32.500 0.049 0.000 0.870 135 K HN 1.107 nan 8.250 nan 0.000 0.540 136 G N 0.357 109.163 108.800 0.009 0.000 2.387 136 G HA2 0.243 4.203 3.960 0.000 0.000 0.309 136 G HA3 0.243 4.203 3.960 0.000 0.000 0.309 136 G C -2.001 172.932 174.900 0.055 0.000 1.641 136 G CA -0.669 44.465 45.100 0.056 0.000 0.904 136 G HN 0.072 nan 8.290 nan 0.000 0.661 137 C N 1.609 120.938 119.300 0.049 0.000 2.626 137 C HA 0.938 5.398 4.460 0.000 0.000 0.310 137 C C -0.477 174.550 174.990 0.061 0.000 1.191 137 C CA -0.411 58.635 59.018 0.046 0.000 1.517 137 C CB 1.485 29.242 27.740 0.027 0.000 2.102 137 C HN 0.996 nan 8.230 nan 0.000 0.479 138 E N 3.782 124.020 120.200 0.062 0.000 2.356 138 E HA 0.732 5.082 4.350 0.000 0.000 0.275 138 E C -1.701 174.948 176.600 0.082 0.000 0.904 138 E CA -0.518 55.926 56.400 0.073 0.000 0.757 138 E CB 1.708 31.440 29.700 0.053 0.000 1.232 138 E HN 0.729 nan 8.360 nan 0.000 0.442 139 I N 4.363 125.003 120.570 0.117 0.000 2.582 139 I HA 0.442 4.612 4.170 0.000 0.000 0.292 139 I C -0.678 175.504 176.117 0.109 0.000 1.066 139 I CA -0.787 60.594 61.300 0.136 0.000 1.053 139 I CB 1.898 40.025 38.000 0.212 0.000 1.241 139 I HN 0.483 nan 8.210 nan 0.000 0.421 140 I N 6.688 127.300 120.570 0.070 0.000 2.509 140 I HA 0.489 4.659 4.170 0.000 0.000 0.293 140 I C -0.765 175.377 176.117 0.041 0.000 1.020 140 I CA -0.664 60.648 61.300 0.020 0.000 1.088 140 I CB 2.211 40.208 38.000 -0.004 0.000 1.267 140 I HN 0.396 nan 8.210 nan 0.000 0.430 141 I N 3.665 124.247 120.570 0.020 0.000 2.649 141 I HA 0.254 4.424 4.170 0.000 0.000 0.275 141 I C -0.409 175.703 176.117 -0.010 0.000 1.153 141 I CA -0.393 60.926 61.300 0.032 0.000 1.069 141 I CB 1.044 39.105 38.000 0.102 0.000 1.227 141 I HN 0.336 nan 8.210 nan 0.000 0.505 142 S N 3.143 118.831 115.700 -0.020 0.000 2.584 142 S HA 0.908 5.379 4.470 0.000 0.000 0.273 142 S C 0.519 175.093 174.600 -0.044 0.000 1.311 142 S CA -0.274 57.907 58.200 -0.030 0.000 1.034 142 S CB 1.822 65.010 63.200 -0.020 0.000 0.939 142 S HN 0.998 nan 8.310 nan 0.000 0.513 143 G N 1.125 109.893 108.800 -0.054 0.000 2.359 143 G HA2 0.152 4.112 3.960 0.000 0.000 0.293 143 G HA3 0.152 4.112 3.960 0.000 0.000 0.293 143 G C -1.545 173.307 174.900 -0.080 0.000 1.300 143 G CA -1.126 43.925 45.100 -0.083 0.000 0.888 143 G HN 0.488 nan 8.290 nan 0.000 0.541 144 K N 0.901 121.240 120.400 -0.102 0.000 3.000 144 K HA 0.205 4.525 4.320 0.000 0.000 0.265 144 K C 0.520 177.081 176.600 -0.064 0.000 1.260 144 K CA -0.195 56.048 56.287 -0.073 0.000 1.209 144 K CB -0.269 32.189 32.500 -0.071 0.000 1.484 144 K HN 0.314 nan 8.250 nan 0.000 0.283 145 L N 3.704 124.896 121.223 -0.051 0.000 2.865 145 L HA -0.141 4.199 4.340 0.000 0.000 0.283 145 L C 0.834 177.704 176.870 0.001 0.000 1.101 145 L CA 0.419 55.246 54.840 -0.022 0.000 1.061 145 L CB -0.381 41.677 42.059 -0.002 0.000 1.437 145 L HN 0.559 nan 8.230 nan 0.000 0.460 146 K N 3.182 123.590 120.400 0.013 0.000 3.071 146 K HA -0.293 4.027 4.320 0.000 0.000 0.262 146 K C -0.374 176.235 176.600 0.014 0.000 0.977 146 K CA 1.520 57.822 56.287 0.025 0.000 0.721 146 K CB -1.712 30.809 32.500 0.034 0.000 1.293 146 K HN 0.918 nan 8.250 nan 0.000 0.475 147 Q N -3.210 116.592 119.800 0.004 0.000 3.041 147 Q HA 0.217 4.557 4.340 0.000 0.000 0.331 147 Q C -0.237 175.760 176.000 -0.006 0.000 0.822 147 Q CA -1.062 54.742 55.803 0.001 0.000 0.881 147 Q CB 0.040 28.779 28.738 0.001 0.000 1.442 147 Q HN -0.125 nan 8.270 nan 0.000 0.483 148 Q N 0.883 120.680 119.800 -0.005 0.000 1.723 148 Q HA 0.056 4.396 4.340 0.000 0.000 0.363 148 Q C 0.165 176.158 176.000 -0.012 0.000 0.987 148 Q CA 1.535 57.333 55.803 -0.008 0.000 0.896 148 Q CB -0.547 28.188 28.738 -0.005 0.000 0.941 148 Q HN 0.526 nan 8.270 nan 0.000 0.410 149 R N 0.039 120.532 120.500 -0.011 0.000 2.919 149 R HA 0.132 4.472 4.340 0.000 0.000 0.271 149 R C 0.204 176.493 176.300 -0.019 0.000 0.995 149 R CA 0.265 56.357 56.100 -0.014 0.000 1.158 149 R CB -0.070 30.223 30.300 -0.012 0.000 1.071 149 R HN 0.378 nan 8.270 nan 0.000 0.476 150 A N 1.083 123.891 122.820 -0.021 0.000 2.272 150 A HA 0.456 4.776 4.320 0.000 0.000 0.275 150 A C -0.215 177.354 177.584 -0.026 0.000 1.096 150 A CA -0.146 51.875 52.037 -0.027 0.000 0.822 150 A CB 0.838 19.823 19.000 -0.024 0.000 1.088 150 A HN 0.547 nan 8.150 nan 0.000 0.495 151 K N -0.898 119.483 120.400 -0.031 0.000 2.587 151 K HA 0.541 4.861 4.320 0.000 0.000 0.276 151 K C -1.488 175.089 176.600 -0.040 0.000 0.956 151 K CA -0.114 56.153 56.287 -0.032 0.000 0.857 151 K CB 1.482 33.966 32.500 -0.026 0.000 1.431 151 K HN 0.542 nan 8.250 nan 0.000 0.420 152 T N 3.277 117.801 114.554 -0.050 0.000 2.809 152 T HA 0.486 4.836 4.350 0.000 0.000 0.284 152 T C -0.832 173.804 174.700 -0.106 0.000 0.992 152 T CA -0.506 61.555 62.100 -0.064 0.000 0.957 152 T CB 0.618 69.451 68.868 -0.058 0.000 0.942 152 T HN 0.497 nan 8.240 nan 0.000 0.439 153 M N 3.380 122.902 119.600 -0.130 0.000 2.209 153 M HA 0.450 4.930 4.480 0.000 0.000 0.355 153 M C -0.358 175.676 176.300 -0.444 0.000 1.171 153 M CA -0.168 54.965 55.300 -0.279 0.000 1.069 153 M CB 0.795 33.300 32.600 -0.160 0.000 1.622 153 M HN 0.303 nan 8.290 nan 0.000 0.459 154 K N 3.233 123.227 120.400 -0.678 0.000 2.397 154 K HA 0.617 4.937 4.320 0.000 0.000 0.253 154 K C -1.784 174.294 176.600 -0.869 0.000 0.932 154 K CA -0.411 55.536 56.287 -0.566 0.000 0.795 154 K CB 1.689 34.028 32.500 -0.269 0.000 1.159 154 K HN 0.466 nan 8.250 nan 0.000 0.424 155 F N 2.186 122.145 119.950 0.015 0.000 2.539 155 F HA 0.424 4.951 4.527 0.000 0.000 0.328 155 F C -0.084 175.728 175.800 0.019 0.000 1.148 155 F CA -0.778 57.233 58.000 0.018 0.000 0.940 155 F CB 1.764 40.777 39.000 0.021 0.000 1.194 155 F HN 0.193 nan 8.300 nan 0.000 0.438 156 K N 2.366 122.861 120.400 0.160 0.000 2.371 156 K HA 0.599 4.919 4.320 0.000 0.000 0.251 156 K C -1.266 175.392 176.600 0.097 0.000 0.934 156 K CA -0.721 55.628 56.287 0.105 0.000 0.798 156 K CB 1.771 34.307 32.500 0.061 0.000 1.204 156 K HN 0.551 nan 8.250 nan 0.000 0.427 157 Q N 1.426 121.275 119.800 0.082 0.000 2.289 157 Q HA 0.341 4.681 4.340 0.000 0.000 0.270 157 Q C -0.188 175.854 176.000 0.070 0.000 1.038 157 Q CA -0.011 55.832 55.803 0.067 0.000 0.812 157 Q CB 2.044 30.810 28.738 0.048 0.000 1.300 157 Q HN 0.967 nan 8.270 nan 0.000 0.427 158 G N 1.553 110.402 108.800 0.082 0.000 2.601 158 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 158 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 158 G C -0.257 174.800 174.900 0.261 0.000 1.289 158 G CA -0.080 45.089 45.100 0.115 0.000 0.920 158 G HN 0.433 nan 8.290 nan 0.000 0.571 159 Y N -1.021 119.293 120.300 0.024 0.000 2.227 159 Y HA 0.597 5.147 4.550 0.000 0.000 0.405 159 Y C 1.234 177.145 175.900 0.019 0.000 1.290 159 Y CA 0.595 58.706 58.100 0.019 0.000 1.892 159 Y CB 0.089 38.564 38.460 0.024 0.000 1.626 159 Y HN 1.231 nan 8.280 nan 0.000 0.700 160 M N -0.286 119.434 119.600 0.200 0.000 2.781 160 M HA 0.258 4.738 4.480 0.000 0.000 0.242 160 M C -2.459 173.867 176.300 0.042 0.000 0.828 160 M CA -0.382 54.979 55.300 0.102 0.000 0.850 160 M CB 0.262 32.905 32.600 0.071 0.000 1.708 160 M HN 0.365 nan 8.290 nan 0.000 0.597 161 I N 4.565 125.152 120.570 0.030 0.000 2.371 161 I HA 0.280 4.450 4.170 0.000 0.000 0.282 161 I C 0.704 176.815 176.117 -0.011 0.000 1.031 161 I CA -0.661 60.629 61.300 -0.016 0.000 1.180 161 I CB 0.921 38.899 38.000 -0.036 0.000 1.336 161 I HN 0.854 nan 8.210 nan 0.000 0.467 162 C N 3.229 122.517 119.300 -0.020 0.000 2.496 162 C HA -0.035 4.425 4.460 0.000 0.000 0.281 162 C C 1.346 176.325 174.990 -0.019 0.000 1.250 162 C CA 0.941 59.950 59.018 -0.016 0.000 1.717 162 C CB -0.481 27.247 27.740 -0.021 0.000 2.082 162 C HN 0.719 nan 8.230 nan 0.000 0.472 163 T N -1.169 113.368 114.554 -0.030 0.000 2.906 163 T HA 0.639 4.989 4.350 0.000 0.000 0.295 163 T C -0.205 174.471 174.700 -0.040 0.000 1.061 163 T CA 0.481 62.563 62.100 -0.029 0.000 1.000 163 T CB 1.875 70.727 68.868 -0.026 0.000 1.103 163 T HN 0.830 nan 8.240 nan 0.000 0.486 164 G N 0.808 109.588 108.800 -0.033 0.000 2.369 164 G HA2 0.139 4.099 3.960 0.000 0.000 0.307 164 G HA3 0.139 4.099 3.960 0.000 0.000 0.307 164 G C -0.008 174.875 174.900 -0.027 0.000 1.327 164 G CA -0.373 44.704 45.100 -0.038 0.000 0.963 164 G HN 0.506 nan 8.290 nan 0.000 0.590 165 Q N -0.028 119.756 119.800 -0.027 0.000 2.137 165 Q HA 0.022 4.363 4.340 0.000 0.000 0.198 165 Q C -0.072 175.926 176.000 -0.003 0.000 0.960 165 Q CA 2.001 57.796 55.803 -0.012 0.000 0.847 165 Q CB -0.609 28.121 28.738 -0.012 0.000 0.915 165 Q HN 0.412 nan 8.270 nan 0.000 0.448 166 P HA -0.163 nan 4.420 nan 0.000 0.226 166 P C 1.087 178.404 177.300 0.029 0.000 1.146 166 P CA 0.970 64.067 63.100 -0.006 0.000 0.773 166 P CB -0.196 31.425 31.700 -0.131 0.000 0.772 167 K N 1.888 122.290 120.400 0.003 0.000 2.015 167 K HA -0.223 4.097 4.320 0.000 0.000 0.216 167 K C 1.583 178.214 176.600 0.051 0.000 1.052 167 K CA 2.569 58.867 56.287 0.018 0.000 0.937 167 K CB -0.495 32.008 32.500 0.004 0.000 0.719 167 K HN 0.189 nan 8.250 nan 0.000 0.446 168 N N 0.404 119.130 118.700 0.043 0.000 2.459 168 N HA -0.109 4.631 4.740 0.000 0.000 0.181 168 N C 1.004 176.551 175.510 0.062 0.000 1.046 168 N CA 1.310 54.385 53.050 0.042 0.000 0.904 168 N CB -0.013 38.489 38.487 0.024 0.000 0.964 168 N HN 0.293 nan 8.380 nan 0.000 0.444 169 D N -0.288 120.176 120.400 0.106 0.000 2.149 169 D HA -0.042 4.598 4.640 0.000 0.000 0.206 169 D C 0.613 177.007 176.300 0.157 0.000 0.967 169 D CA 0.980 55.059 54.000 0.131 0.000 0.848 169 D CB -0.147 40.769 40.800 0.193 0.000 0.998 169 D HN 0.301 nan 8.370 nan 0.000 0.474 170 Y N 0.410 120.710 120.300 0.001 0.000 2.461 170 Y HA 0.324 4.874 4.550 0.000 0.000 0.277 170 Y C 0.719 176.628 175.900 0.014 0.000 1.182 170 Y CA 0.031 58.139 58.100 0.013 0.000 1.276 170 Y CB 0.458 38.930 38.460 0.019 0.000 1.087 170 Y HN -0.163 nan 8.280 nan 0.000 0.519 171 I N 0.028 120.684 120.570 0.143 0.000 2.545 171 I HA 0.208 4.378 4.170 0.000 0.000 0.292 171 I C -0.940 175.202 176.117 0.042 0.000 1.040 171 I CA -0.867 60.484 61.300 0.085 0.000 1.068 171 I CB 2.034 40.077 38.000 0.071 0.000 1.251 171 I HN -0.162 nan 8.210 nan 0.000 0.424 172 D N 5.520 125.937 120.400 0.029 0.000 2.375 172 D HA 0.556 5.196 4.640 0.000 0.000 0.247 172 D C -1.455 174.852 176.300 0.013 0.000 1.061 172 D CA -0.211 53.795 54.000 0.010 0.000 0.834 172 D CB 2.386 43.185 40.800 -0.001 0.000 1.247 172 D HN 0.106 nan 8.370 nan 0.000 0.489 173 V N 1.953 121.871 119.914 0.006 0.000 2.612 173 V HA 0.755 4.875 4.120 0.000 0.000 0.301 173 V C -0.416 175.679 176.094 0.002 0.000 1.059 173 V CA -0.758 61.547 62.300 0.008 0.000 0.886 173 V CB 1.415 33.243 31.823 0.008 0.000 1.007 173 V HN 0.733 nan 8.190 nan 0.000 0.426 174 A N 4.195 127.019 122.820 0.006 0.000 2.435 174 A HA 1.008 5.328 4.320 0.000 0.000 0.304 174 A C -1.357 176.227 177.584 0.001 0.000 1.064 174 A CA -0.672 51.369 52.037 0.006 0.000 0.727 174 A CB 2.269 21.278 19.000 0.014 0.000 1.284 174 A HN 0.803 nan 8.150 nan 0.000 0.415 175 V N 2.228 122.132 119.914 -0.016 0.000 2.808 175 V HA 0.687 4.807 4.120 0.000 0.000 0.308 175 V C -0.744 175.292 176.094 -0.096 0.000 1.099 175 V CA -0.896 61.376 62.300 -0.047 0.000 0.920 175 V CB 2.029 33.812 31.823 -0.066 0.000 1.014 175 V HN 0.984 nan 8.190 nan 0.000 0.425 176 R N 1.319 121.759 120.500 -0.100 0.000 2.888 176 R HA 0.599 4.939 4.340 0.000 0.000 0.266 176 R C -1.156 175.046 176.300 -0.163 0.000 1.020 176 R CA -0.857 55.169 56.100 -0.122 0.000 0.963 176 R CB 1.669 31.981 30.300 0.020 0.000 1.197 176 R HN 0.745 nan 8.270 nan 0.000 0.481 177 H N 0.361 119.487 119.070 0.094 0.000 2.467 177 H HA 0.391 4.947 4.556 0.000 0.000 0.326 177 H C -0.377 175.039 175.328 0.146 0.000 1.094 177 H CA -0.501 55.607 56.048 0.101 0.000 1.253 177 H CB 1.716 31.541 29.762 0.105 0.000 1.439 177 H HN 0.064 nan 8.280 nan 0.000 0.479 178 V N 5.079 125.158 119.914 0.276 0.000 2.409 178 V HA 0.086 4.206 4.120 0.000 0.000 0.291 178 V C -0.072 176.281 176.094 0.431 0.000 1.020 178 V CA -0.875 61.625 62.300 0.334 0.000 0.848 178 V CB 1.180 33.202 31.823 0.331 0.000 0.990 178 V HN 0.512 nan 8.190 nan 0.000 0.430 179 F N 5.900 126.034 119.950 0.307 0.000 2.456 179 F HA 0.654 5.181 4.527 0.000 0.000 0.358 179 F C -0.704 175.388 175.800 0.487 0.000 1.095 179 F CA -0.111 58.065 58.000 0.293 0.000 1.216 179 F CB 0.348 39.444 39.000 0.159 0.000 1.125 179 F HN 0.330 nan 8.300 nan 0.000 0.549 180 F N 4.179 123.724 119.950 -0.676 0.000 2.629 180 F HA 0.345 4.872 4.527 0.000 0.000 0.316 180 F C 0.701 176.010 175.800 -0.819 0.000 1.081 180 F CA -1.402 56.296 58.000 -0.503 0.000 0.954 180 F CB 1.894 40.748 39.000 -0.244 0.000 1.337 180 F HN 0.367 nan 8.300 nan 0.000 0.474 181 K N 0.370 120.602 120.400 -0.280 0.000 2.505 181 K HA 0.043 4.363 4.320 0.000 0.000 0.192 181 K C 1.122 177.654 176.600 -0.114 0.000 1.025 181 K CA 0.451 56.603 56.287 -0.224 0.000 1.086 181 K CB 0.268 32.720 32.500 -0.081 0.000 0.840 181 K HN 0.505 nan 8.250 nan 0.000 0.514 182 Q N -0.892 118.873 119.800 -0.059 0.000 2.107 182 Q HA 0.146 4.486 4.340 0.000 0.000 0.195 182 Q C 1.177 177.136 176.000 -0.070 0.000 0.964 182 Q CA 1.380 57.174 55.803 -0.016 0.000 0.833 182 Q CB 0.833 29.609 28.738 0.063 0.000 0.910 182 Q HN 0.430 nan 8.270 nan 0.000 0.465 183 G N -0.256 108.472 108.800 -0.119 0.000 2.563 183 G HA2 0.228 4.188 3.960 0.000 0.000 0.068 183 G HA3 0.228 4.188 3.960 0.000 0.000 0.068 183 G C -1.205 173.619 174.900 -0.125 0.000 1.001 183 G CA -0.604 44.432 45.100 -0.107 0.000 1.188 183 G HN 0.078 nan 8.290 nan 0.000 0.512 184 I N 1.029 121.534 120.570 -0.108 0.000 2.828 184 I HA 0.585 4.755 4.170 0.000 0.000 0.302 184 I C -0.637 175.374 176.117 -0.177 0.000 1.101 184 I CA -0.810 60.435 61.300 -0.090 0.000 1.031 184 I CB 2.222 40.229 38.000 0.012 0.000 1.231 184 I HN 0.278 nan 8.210 nan 0.000 0.427 185 M N 2.739 122.231 119.600 -0.180 0.000 2.311 185 M HA 0.447 4.927 4.480 0.000 0.000 0.325 185 M C -0.293 175.994 176.300 -0.021 0.000 1.061 185 M CA -0.411 54.764 55.300 -0.208 0.000 0.957 185 M CB 1.877 34.235 32.600 -0.403 0.000 1.646 185 M HN 0.713 nan 8.290 nan 0.000 0.434 186 G N 2.884 111.676 108.800 -0.014 0.000 2.368 186 G HA2 0.599 4.559 3.960 0.000 0.000 0.320 186 G HA3 0.599 4.559 3.960 0.000 0.000 0.320 186 G C -1.189 173.713 174.900 0.004 0.000 1.158 186 G CA -0.341 44.767 45.100 0.015 0.000 0.912 186 G HN 0.522 nan 8.290 nan 0.000 0.456 187 V N 3.177 123.092 119.914 0.002 0.000 2.409 187 V HA 0.409 4.529 4.120 0.000 0.000 0.290 187 V C -0.225 175.877 176.094 0.013 0.000 1.017 187 V CA -0.939 61.376 62.300 0.026 0.000 0.841 187 V CB 1.347 33.204 31.823 0.055 0.000 1.003 187 V HN 0.701 nan 8.190 nan 0.000 0.426 188 K N 3.526 123.939 120.400 0.022 0.000 2.207 188 K HA 0.840 5.160 4.320 0.000 0.000 0.255 188 K C -1.297 175.325 176.600 0.036 0.000 0.941 188 K CA -0.825 55.472 56.287 0.016 0.000 0.825 188 K CB 2.807 35.312 32.500 0.008 0.000 1.119 188 K HN 0.408 nan 8.250 nan 0.000 0.430 189 V N 2.877 122.810 119.914 0.032 0.000 2.483 189 V HA 0.270 4.390 4.120 0.000 0.000 0.297 189 V C -0.630 175.483 176.094 0.031 0.000 1.027 189 V CA -0.891 61.432 62.300 0.040 0.000 0.855 189 V CB 1.581 33.429 31.823 0.042 0.000 0.995 189 V HN 0.665 nan 8.190 nan 0.000 0.424 190 K N 5.439 125.861 120.400 0.036 0.000 2.419 190 K HA 0.576 4.896 4.320 0.000 0.000 0.244 190 K C -0.834 175.788 176.600 0.037 0.000 1.045 190 K CA -0.282 56.025 56.287 0.034 0.000 1.004 190 K CB 1.103 33.623 32.500 0.034 0.000 1.376 190 K HN 0.584 nan 8.250 nan 0.000 0.460 191 I N 2.968 123.556 120.570 0.030 0.000 2.365 191 I HA 0.230 4.400 4.170 0.000 0.000 0.291 191 I C 0.242 176.382 176.117 0.040 0.000 1.004 191 I CA -0.336 60.980 61.300 0.026 0.000 1.311 191 I CB 1.194 39.199 38.000 0.008 0.000 1.401 191 I HN 0.403 nan 8.210 nan 0.000 0.491 192 M N 7.750 127.383 119.600 0.055 0.000 2.055 192 M HA 0.399 4.879 4.480 0.000 0.000 0.346 192 M C -0.749 175.604 176.300 0.088 0.000 1.074 192 M CA -0.790 54.567 55.300 0.095 0.000 1.009 192 M CB 0.555 33.230 32.600 0.125 0.000 1.423 192 M HN 0.453 nan 8.290 nan 0.000 0.410 193 L N 6.658 127.920 121.223 0.065 0.000 2.483 193 L HA 0.275 4.615 4.340 0.000 0.000 0.276 193 L C -2.005 174.891 176.870 0.043 0.000 1.213 193 L CA -1.546 53.297 54.840 0.005 0.000 0.843 193 L CB -0.440 41.582 42.059 -0.063 0.000 1.107 193 L HN 0.449 nan 8.230 nan 0.000 0.487 194 P HA -0.011 nan 4.420 nan 0.000 0.278 194 P C -1.114 176.240 177.300 0.091 0.000 1.238 194 P CA -0.416 62.741 63.100 0.095 0.000 0.794 194 P CB 0.707 32.457 31.700 0.083 0.000 0.955 195 Y N 2.394 122.710 120.300 0.027 0.000 2.544 195 Y HA 0.174 4.724 4.550 0.000 0.000 0.330 195 Y C -0.116 175.748 175.900 -0.059 0.000 1.136 195 Y CA -0.188 57.895 58.100 -0.028 0.000 1.417 195 Y CB -0.099 38.445 38.460 0.141 0.000 1.229 195 Y HN 0.290 nan 8.280 nan 0.000 0.532 196 E N 9.147 129.363 120.200 0.028 0.000 2.186 196 E HA 0.293 4.643 4.350 0.000 0.000 0.255 196 E C -2.378 174.059 176.600 -0.271 0.000 0.881 196 E CA -2.422 53.811 56.400 -0.278 0.000 0.752 196 E CB 1.642 31.215 29.700 -0.210 0.000 1.176 196 E HN 0.445 nan 8.360 nan 0.000 0.421 197 P HA 0.120 nan 4.420 nan 0.000 0.261 197 P C -0.155 177.037 177.300 -0.181 0.000 1.352 197 P CA -0.160 62.784 63.100 -0.259 0.000 0.891 197 P CB 0.531 32.005 31.700 -0.377 0.000 1.383 198 N N 2.030 120.596 118.700 -0.223 0.000 2.469 198 N HA 0.170 4.910 4.740 0.000 0.000 0.253 198 N C -1.508 173.925 175.510 -0.129 0.000 0.970 198 N CA -1.979 50.962 53.050 -0.180 0.000 0.940 198 N CB 1.925 40.268 38.487 -0.240 0.000 1.128 198 N HN -0.017 nan 8.380 nan 0.000 0.503 199 P HA -0.033 nan 4.420 nan 0.000 0.231 199 P C 0.022 177.292 177.300 -0.049 0.000 1.158 199 P CA 0.531 63.600 63.100 -0.052 0.000 0.763 199 P CB 0.367 32.046 31.700 -0.036 0.000 0.805 200 A N -0.139 122.641 122.820 -0.065 0.000 3.159 200 A HA 0.405 4.725 4.320 0.000 0.000 0.301 200 A C 0.189 177.740 177.584 -0.055 0.000 1.271 200 A CA -0.212 51.797 52.037 -0.048 0.000 0.998 200 A CB -0.331 18.642 19.000 -0.045 0.000 1.101 200 A HN 0.029 nan 8.150 nan 0.000 0.610 201 K N -0.517 119.850 120.400 -0.056 0.000 2.578 201 K HA 0.283 4.603 4.320 0.000 0.000 0.269 201 K C -0.746 175.883 176.600 0.048 0.000 0.941 201 K CA -0.504 55.763 56.287 -0.033 0.000 0.847 201 K CB 1.881 34.198 32.500 -0.306 0.000 1.397 201 K HN 0.189 nan 8.250 nan 0.000 0.422 202 K N 1.348 121.869 120.400 0.202 0.000 2.498 202 K HA 0.201 4.521 4.320 0.000 0.000 0.207 202 K C -0.133 176.560 176.600 0.156 0.000 1.033 202 K CA -0.229 56.153 56.287 0.158 0.000 1.138 202 K CB 0.130 32.721 32.500 0.151 0.000 0.860 202 K HN 0.210 nan 8.250 nan 0.000 0.490 203 F N 0.725 120.537 119.950 -0.229 0.000 2.313 203 F HA 0.082 4.610 4.527 0.000 0.000 0.288 203 F C 2.105 177.767 175.800 -0.231 0.000 1.274 203 F CA -0.106 57.675 58.000 -0.367 0.000 1.241 203 F CB -0.540 38.252 39.000 -0.348 0.000 1.409 203 F HN 0.074 nan 8.300 nan 0.000 0.511 204 G N 0.343 109.134 108.800 -0.014 0.000 2.632 204 G HA2 0.087 4.047 3.960 0.000 0.000 0.183 204 G HA3 0.087 4.047 3.960 0.000 0.000 0.183 204 G C 0.261 175.103 174.900 -0.097 0.000 1.592 204 G CA 0.212 45.268 45.100 -0.073 0.000 0.880 204 G HN 0.381 nan 8.290 nan 0.000 0.399 205 V N 0.366 120.155 119.914 -0.210 0.000 3.708 205 V HA 0.030 4.150 4.120 0.000 0.000 0.296 205 V C 1.259 177.299 176.094 -0.091 0.000 1.174 205 V CA 1.683 63.802 62.300 -0.301 0.000 1.296 205 V CB 0.675 32.022 31.823 -0.793 0.000 1.086 205 V HN 0.751 nan 8.190 nan 0.000 0.502 206 K N -1.135 119.243 120.400 -0.038 0.000 2.711 206 K HA 0.155 4.475 4.320 0.000 0.000 0.197 206 K C 0.213 176.914 176.600 0.168 0.000 1.535 206 K CA 0.014 56.348 56.287 0.079 0.000 1.170 206 K CB 0.597 33.108 32.500 0.017 0.000 1.596 206 K HN 0.654 nan 8.250 nan 0.000 0.584 207 T N 4.830 119.405 114.554 0.035 0.000 2.845 207 T HA 0.255 4.605 4.350 0.000 0.000 0.288 207 T C -2.597 171.973 174.700 -0.216 0.000 0.980 207 T CA -1.434 60.658 62.100 -0.014 0.000 1.071 207 T CB 1.598 70.475 68.868 0.015 0.000 0.941 207 T HN -0.016 nan 8.240 nan 0.000 0.487 208 P HA 0.209 nan 4.420 nan 0.000 0.272 208 P C -0.290 176.856 177.300 -0.255 0.000 1.240 208 P CA -0.433 62.203 63.100 -0.774 0.000 0.791 208 P CB 0.666 32.053 31.700 -0.521 0.000 0.978 209 I N 3.000 123.415 120.570 -0.258 0.000 2.556 209 I HA 0.022 4.192 4.170 0.000 0.000 0.284 209 I C -0.536 175.462 176.117 -0.198 0.000 1.114 209 I CA -1.681 59.423 61.300 -0.325 0.000 1.418 209 I CB 0.435 38.212 38.000 -0.373 0.000 1.394 209 I HN 0.317 nan 8.210 nan 0.000 0.552 210 P HA -0.213 nan 4.420 nan 0.000 0.217 210 P C 0.495 177.739 177.300 -0.094 0.000 1.148 210 P CA 1.587 64.621 63.100 -0.111 0.000 0.834 210 P CB 0.218 31.859 31.700 -0.099 0.000 0.783 211 D N -0.547 119.789 120.400 -0.106 0.000 2.255 211 D HA -0.085 4.555 4.640 0.000 0.000 0.224 211 D C 0.865 177.124 176.300 -0.068 0.000 0.997 211 D CA 0.292 54.243 54.000 -0.082 0.000 0.906 211 D CB -1.590 39.157 40.800 -0.089 0.000 1.047 211 D HN 0.072 nan 8.370 nan 0.000 0.458 212 N N 1.172 119.829 118.700 -0.071 0.000 3.098 212 N HA -0.157 4.583 4.740 0.000 0.000 0.299 212 N C -1.269 174.228 175.510 -0.023 0.000 1.141 212 N CA 0.126 53.155 53.050 -0.036 0.000 0.882 212 N CB -0.403 38.062 38.487 -0.036 0.000 0.944 212 N HN -0.142 nan 8.380 nan 0.000 0.626 213 V N 4.859 124.756 119.914 -0.028 0.000 2.328 213 V HA 0.345 4.465 4.120 0.000 0.000 0.278 213 V C 0.566 176.633 176.094 -0.046 0.000 1.021 213 V CA -0.719 61.559 62.300 -0.037 0.000 0.838 213 V CB 0.657 32.453 31.823 -0.046 0.000 0.999 213 V HN 0.329 nan 8.190 nan 0.000 0.447 214 I N 5.958 126.488 120.570 -0.067 0.000 2.677 214 I HA 0.496 4.666 4.170 0.000 0.000 0.305 214 I C -0.128 175.835 176.117 -0.256 0.000 0.988 214 I CA -0.565 60.667 61.300 -0.114 0.000 1.260 214 I CB 1.502 39.460 38.000 -0.069 0.000 1.410 214 I HN 0.389 nan 8.210 nan 0.000 0.523 215 I N 3.647 124.068 120.570 -0.249 0.000 2.871 215 I HA 0.158 4.328 4.170 0.000 0.000 0.284 215 I C -0.665 175.339 176.117 -0.188 0.000 1.390 215 I CA -0.715 60.436 61.300 -0.248 0.000 0.958 215 I CB -0.028 37.908 38.000 -0.107 0.000 1.618 215 I HN 0.503 nan 8.210 nan 0.000 0.595 216 H N 3.192 122.272 119.070 0.016 0.000 3.232 216 H HA 0.002 4.558 4.556 0.000 0.000 0.276 216 H C -2.086 173.247 175.328 0.010 0.000 0.882 216 H CA -0.788 55.268 56.048 0.013 0.000 1.415 216 H CB -0.407 29.362 29.762 0.012 0.000 1.405 216 H HN 0.276 nan 8.280 nan 0.000 0.543 217 P HA 0.100 nan 4.420 nan 0.000 0.274 217 P C -1.939 175.398 177.300 0.062 0.000 1.231 217 P CA -1.119 62.017 63.100 0.062 0.000 0.790 217 P CB 0.037 31.765 31.700 0.046 0.000 0.951 218 P HA 0.022 nan 4.420 nan 0.000 0.266 218 P C -0.137 177.179 177.300 0.026 0.000 1.195 218 P CA 0.016 63.136 63.100 0.033 0.000 0.768 218 P CB 0.794 32.507 31.700 0.023 0.000 0.838 219 K N 2.697 123.109 120.400 0.020 0.000 2.731 219 K HA 0.225 4.546 4.320 0.000 0.000 0.284 219 K C 0.228 176.834 176.600 0.009 0.000 1.027 219 K CA -0.793 55.501 56.287 0.012 0.000 1.040 219 K CB 0.197 32.700 32.500 0.005 0.000 1.334 219 K HN 0.570 nan 8.250 nan 0.000 0.498 220 Q N 0.018 119.821 119.800 0.005 0.000 2.301 220 Q HA 0.616 4.956 4.340 0.000 0.000 0.267 220 Q C -0.850 175.151 176.000 0.002 0.000 1.035 220 Q CA -0.913 54.893 55.803 0.004 0.000 0.856 220 Q CB 1.668 30.408 28.738 0.003 0.000 1.337 220 Q HN 0.556 nan 8.270 nan 0.000 0.450 221 I N 0.800 121.371 120.570 0.002 0.000 2.802 221 I HA 0.526 4.696 4.170 0.000 0.000 0.298 221 I C -0.847 175.270 176.117 0.001 0.000 1.176 221 I CA -0.712 60.589 61.300 0.001 0.000 1.025 221 I CB 2.920 40.921 38.000 0.002 0.000 1.243 221 I HN 0.719 nan 8.210 nan 0.000 0.424 222 T N 2.317 116.871 114.554 0.000 0.000 2.883 222 T HA 0.575 4.925 4.350 0.000 0.000 0.301 222 T C -1.502 173.198 174.700 -0.000 0.000 1.158 222 T CA -0.581 61.520 62.100 0.000 0.000 1.007 222 T CB 2.746 71.614 68.868 -0.000 0.000 1.186 222 T HN 0.714 nan 8.240 nan 0.000 0.499 223 D N -0.808 119.592 120.400 -0.000 0.000 2.792 223 D HA 0.407 5.047 4.640 0.000 0.000 0.335 223 D C -1.758 174.542 176.300 -0.000 0.000 1.353 223 D CA -0.334 53.666 54.000 -0.000 0.000 0.839 223 D CB 1.470 42.270 40.800 -0.000 0.000 1.396 223 D HN 0.350 nan 8.370 nan 0.000 0.479 224 D N 0.073 120.473 120.400 -0.000 0.000 2.374 224 D HA 0.516 5.156 4.640 0.000 0.000 0.239 224 D C -0.677 175.623 176.300 -0.000 0.000 0.991 224 D CA -0.353 53.647 54.000 -0.000 0.000 0.960 224 D CB 1.680 42.480 40.800 -0.001 0.000 1.284 224 D HN 0.156 nan 8.370 nan 0.000 0.512 225 K N 0.614 121.014 120.400 -0.000 0.000 2.385 225 K HA 0.353 4.673 4.320 0.000 0.000 0.248 225 K C -0.731 175.869 176.600 -0.000 0.000 0.955 225 K CA -0.757 55.530 56.287 -0.000 0.000 0.816 225 K CB 1.871 34.371 32.500 0.000 0.000 1.250 225 K HN 0.103 nan 8.250 nan 0.000 0.434 226 E N 2.485 122.685 120.200 -0.000 0.000 3.312 226 E HA 0.230 4.580 4.350 0.000 0.000 0.215 226 E C 0.026 176.626 176.600 -0.000 0.000 1.160 226 E CA -0.243 56.157 56.400 -0.000 0.000 1.267 226 E CB -0.178 29.521 29.700 -0.000 0.000 1.361 226 E HN 0.461 nan 8.360 nan 0.000 0.433 227 I N 0.673 121.243 120.570 -0.000 0.000 3.112 227 I HA 0.008 4.178 4.170 0.000 0.000 0.284 227 I C 1.062 177.179 176.117 -0.000 0.000 1.227 227 I CA -0.167 61.133 61.300 -0.000 0.000 1.369 227 I CB 0.381 38.381 38.000 0.000 0.000 1.376 227 I HN -0.018 nan 8.210 nan 0.000 0.608 228 R N 3.487 123.987 120.500 -0.000 0.000 2.565 228 R HA 0.187 4.527 4.340 0.000 0.000 0.286 228 R C -0.554 175.746 176.300 -0.000 0.000 1.256 228 R CA -0.272 55.828 56.100 -0.000 0.000 1.238 228 R CB -0.533 29.767 30.300 -0.000 0.000 1.153 228 R HN 0.672 nan 8.270 nan 0.000 0.553 229 T N 2.308 116.862 114.554 -0.000 0.000 2.770 229 T HA 0.002 4.352 4.350 0.000 0.000 0.287 229 T C 0.076 174.776 174.700 -0.000 0.000 1.025 229 T CA 1.399 63.499 62.100 -0.000 0.000 1.143 229 T CB 0.200 69.068 68.868 -0.000 0.000 1.077 229 T HN 0.660 nan 8.240 nan 0.000 0.476 230 A N 3.379 126.199 122.820 -0.000 0.000 2.409 230 A HA 0.644 4.964 4.320 0.000 0.000 0.300 230 A C -0.313 177.271 177.584 -0.000 0.000 1.273 230 A CA -0.587 51.450 52.037 -0.000 0.000 0.774 230 A CB 0.764 19.764 19.000 0.000 0.000 1.144 230 A HN 0.632 nan 8.150 nan 0.000 0.472 231 V N 0.000 119.914 119.914 -0.000 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 231 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556