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 1h7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE LAENA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 K N 3.314 123.690 120.400 -0.040 0.000 2.201 2 K HA 0.773 5.093 4.320 -0.000 0.000 0.278 2 K C -0.484 176.054 176.600 -0.104 0.000 1.027 2 K CA -0.364 55.888 56.287 -0.058 0.000 0.909 2 K CB 1.100 33.568 32.500 -0.054 0.000 1.062 2 K HN 0.631 nan 8.250 nan 0.000 0.465 3 A N 3.564 126.329 122.820 -0.093 0.000 2.355 3 A HA 0.578 4.898 4.320 -0.000 0.000 0.317 3 A C -0.944 176.579 177.584 -0.101 0.000 1.094 3 A CA -0.746 51.220 52.037 -0.118 0.000 0.764 3 A CB 1.298 20.258 19.000 -0.067 0.000 1.230 3 A HN 0.562 nan 8.150 nan 0.000 0.448 4 V N 0.369 120.197 119.914 -0.143 0.000 2.914 4 V HA 0.801 4.921 4.120 -0.000 0.000 0.314 4 V C -0.623 175.489 176.094 0.030 0.000 1.084 4 V CA -0.876 61.406 62.300 -0.030 0.000 0.963 4 V CB 1.611 33.434 31.823 0.000 0.000 1.025 4 V HN 0.724 nan 8.190 nan 0.000 0.432 5 I N 3.044 123.664 120.570 0.084 0.000 2.377 5 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 5 I C -0.738 175.477 176.117 0.164 0.000 0.987 5 I CA -0.881 60.474 61.300 0.091 0.000 1.185 5 I CB 2.021 40.035 38.000 0.022 0.000 1.341 5 I HN 0.479 nan 8.210 nan 0.000 0.455 6 V N 7.487 127.503 119.914 0.171 0.000 2.540 6 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 6 V C -0.157 176.027 176.094 0.152 0.000 1.035 6 V CA -0.488 61.927 62.300 0.192 0.000 0.873 6 V CB 2.049 33.965 31.823 0.156 0.000 0.992 6 V HN 0.465 nan 8.190 nan 0.000 0.428 7 I N 6.538 127.209 120.570 0.169 0.000 2.405 7 I HA 0.358 4.528 4.170 -0.000 0.000 0.280 7 I C -2.575 173.627 176.117 0.142 0.000 1.027 7 I CA -1.886 59.502 61.300 0.147 0.000 1.161 7 I CB 1.995 40.095 38.000 0.168 0.000 1.300 7 I HN 0.401 nan 8.210 nan 0.000 0.463 8 P HA 0.204 nan 4.420 nan 0.000 0.271 8 P C -0.726 176.633 177.300 0.099 0.000 1.216 8 P CA -0.197 62.954 63.100 0.086 0.000 0.771 8 P CB 0.987 32.717 31.700 0.050 0.000 0.864 9 A N 3.525 126.409 122.820 0.107 0.000 2.872 9 A HA 0.337 4.657 4.320 -0.000 0.000 0.305 9 A C -0.163 177.491 177.584 0.117 0.000 1.171 9 A CA -0.728 51.376 52.037 0.111 0.000 0.782 9 A CB 0.500 19.580 19.000 0.134 0.000 1.329 9 A HN 0.575 nan 8.150 nan 0.000 0.432 10 R N 1.195 121.758 120.500 0.105 0.000 2.297 10 R HA 0.441 4.781 4.340 -0.000 0.000 0.308 10 R C 0.310 176.697 176.300 0.145 0.000 1.029 10 R CA -0.561 55.615 56.100 0.126 0.000 0.929 10 R CB 0.799 31.162 30.300 0.105 0.000 1.046 10 R HN 0.544 nan 8.270 nan 0.000 0.461 11 Y N 3.440 123.768 120.300 0.047 0.000 2.070 11 Y HA -0.081 4.469 4.550 -0.000 0.000 0.280 11 Y C 1.428 177.350 175.900 0.037 0.000 1.148 11 Y CA 2.047 60.172 58.100 0.042 0.000 1.125 11 Y CB -0.420 38.062 38.460 0.037 0.000 0.975 11 Y HN 0.912 nan 8.280 nan 0.000 0.492 12 G N 1.039 110.022 108.800 0.305 0.000 2.138 12 G HA2 0.242 4.202 3.960 -0.000 0.000 0.256 12 G HA3 0.242 4.202 3.960 -0.000 0.000 0.256 12 G C -0.778 174.169 174.900 0.079 0.000 1.141 12 G CA 0.682 45.895 45.100 0.189 0.000 0.967 12 G HN 0.304 nan 8.290 nan 0.000 0.435 13 S N 0.836 116.560 115.700 0.040 0.000 2.566 13 S HA 0.473 4.943 4.470 -0.000 0.000 0.273 13 S C 1.197 175.805 174.600 0.014 0.000 1.157 13 S CA 0.109 58.316 58.200 0.012 0.000 0.938 13 S CB 1.235 64.421 63.200 -0.024 0.000 1.087 13 S HN 1.081 nan 8.310 nan 0.000 0.474 14 S N 4.788 120.499 115.700 0.019 0.000 2.344 14 S HA -0.069 4.401 4.470 -0.000 0.000 0.217 14 S C 1.320 175.926 174.600 0.010 0.000 1.033 14 S CA 0.694 58.905 58.200 0.019 0.000 1.017 14 S CB -0.472 62.740 63.200 0.019 0.000 0.941 14 S HN 0.775 nan 8.310 nan 0.000 0.430 15 R N 0.718 121.221 120.500 0.004 0.000 2.356 15 R HA 0.477 4.817 4.340 -0.000 0.000 0.234 15 R C -0.521 175.773 176.300 -0.011 0.000 0.929 15 R CA 0.102 56.202 56.100 -0.000 0.000 1.084 15 R CB -0.057 30.244 30.300 0.001 0.000 1.105 15 R HN 0.379 nan 8.270 nan 0.000 0.515 16 L N 1.394 122.604 121.223 -0.021 0.000 2.348 16 L HA 0.203 4.543 4.340 -0.000 0.000 0.263 16 L C -2.585 174.233 176.870 -0.086 0.000 1.434 16 L CA -1.432 53.381 54.840 -0.045 0.000 0.801 16 L CB 1.915 43.947 42.059 -0.043 0.000 0.954 16 L HN -0.099 nan 8.230 nan 0.000 0.521 17 P HA 0.092 nan 4.420 nan 0.000 0.267 17 P C 0.780 177.846 177.300 -0.390 0.000 1.205 17 P CA 0.975 63.994 63.100 -0.136 0.000 0.765 17 P CB 1.142 32.844 31.700 0.003 0.000 0.828 18 G N 3.053 111.283 108.800 -0.951 0.000 2.272 18 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 18 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 18 G C 0.894 175.491 174.900 -0.505 0.000 1.067 18 G CA 0.443 44.709 45.100 -1.390 0.000 0.902 18 G HN 0.646 nan 8.290 nan 0.000 0.500 19 K N 0.507 120.711 120.400 -0.328 0.000 2.032 19 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 19 K C 0.427 176.977 176.600 -0.083 0.000 1.048 19 K CA 1.626 57.825 56.287 -0.147 0.000 0.927 19 K CB -0.216 32.231 32.500 -0.088 0.000 0.712 19 K HN 0.458 nan 8.250 nan 0.000 0.441 20 P HA -0.114 nan 4.420 nan 0.000 0.230 20 P C 0.777 178.099 177.300 0.036 0.000 1.158 20 P CA 1.088 64.200 63.100 0.019 0.000 0.769 20 P CB 0.068 31.805 31.700 0.062 0.000 0.807 21 L N -1.323 119.897 121.223 -0.005 0.000 2.585 21 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 21 L C 1.214 178.096 176.870 0.020 0.000 1.113 21 L CA -0.284 54.577 54.840 0.034 0.000 0.876 21 L CB -0.373 41.724 42.059 0.063 0.000 1.072 21 L HN -0.110 nan 8.230 nan 0.000 0.468 22 L N 0.972 122.192 121.223 -0.005 0.000 2.490 22 L HA -0.022 4.318 4.340 -0.000 0.000 0.274 22 L C 0.688 177.575 176.870 0.027 0.000 1.201 22 L CA 0.270 55.111 54.840 0.001 0.000 0.869 22 L CB 0.181 42.231 42.059 -0.015 0.000 1.123 22 L HN 0.104 nan 8.230 nan 0.000 0.484 23 D N 4.335 124.752 120.400 0.027 0.000 2.351 23 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 23 D C -0.674 175.654 176.300 0.046 0.000 1.137 23 D CA -0.037 53.988 54.000 0.042 0.000 0.879 23 D CB 0.887 41.705 40.800 0.030 0.000 1.181 23 D HN 0.301 nan 8.370 nan 0.000 0.448 24 I N 4.061 124.687 120.570 0.094 0.000 2.503 24 I HA -0.004 4.166 4.170 -0.000 0.000 0.282 24 I C 0.405 176.617 176.117 0.158 0.000 1.059 24 I CA -0.928 60.408 61.300 0.059 0.000 1.081 24 I CB 2.006 39.963 38.000 -0.072 0.000 1.210 24 I HN 0.385 nan 8.210 nan 0.000 0.450 25 V N 3.070 123.025 119.914 0.068 0.000 5.479 25 V HA -0.267 3.853 4.120 -0.000 0.000 0.289 25 V C 0.902 177.045 176.094 0.081 0.000 0.595 25 V CA 1.110 63.452 62.300 0.070 0.000 0.649 25 V CB -2.443 29.417 31.823 0.062 0.000 0.390 25 V HN 1.533 nan 8.190 nan 0.000 0.974 26 G N -0.787 108.047 108.800 0.057 0.000 2.195 26 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 26 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 26 G C 0.074 174.969 174.900 -0.007 0.000 0.984 26 G CA 0.536 45.650 45.100 0.022 0.000 0.633 26 G HN 1.142 nan 8.290 nan 0.000 0.525 27 K N 0.582 120.980 120.400 -0.003 0.000 2.375 27 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 27 K C -2.937 173.638 176.600 -0.041 0.000 0.942 27 K CA -2.322 53.886 56.287 -0.131 0.000 0.806 27 K CB 2.620 34.845 32.500 -0.458 0.000 1.227 27 K HN -0.068 nan 8.250 nan 0.000 0.430 28 P HA 0.023 nan 4.420 nan 0.000 0.269 28 P C 0.457 177.794 177.300 0.062 0.000 1.215 28 P CA -0.124 62.990 63.100 0.022 0.000 0.780 28 P CB 0.544 32.271 31.700 0.046 0.000 0.898 29 M N 2.976 122.642 119.600 0.109 0.000 2.082 29 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 29 M C 1.672 178.047 176.300 0.125 0.000 1.069 29 M CA 2.075 57.462 55.300 0.146 0.000 1.102 29 M CB -0.592 32.051 32.600 0.072 0.000 1.336 29 M HN 0.262 nan 8.290 nan 0.000 0.404 30 I N 0.643 121.275 120.570 0.103 0.000 2.315 30 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 30 I C 2.350 178.522 176.117 0.092 0.000 1.125 30 I CA 1.822 63.208 61.300 0.143 0.000 1.392 30 I CB -0.535 37.586 38.000 0.202 0.000 1.065 30 I HN 0.543 nan 8.210 nan 0.000 0.424 31 Q N -0.752 118.957 119.800 -0.151 0.000 2.079 31 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 31 Q C 2.213 178.021 176.000 -0.319 0.000 0.974 31 Q CA 1.414 56.851 55.803 -0.610 0.000 0.840 31 Q CB -0.196 27.952 28.738 -0.983 0.000 0.898 31 Q HN 0.607 nan 8.270 nan 0.000 0.430 32 H N -0.665 118.328 119.070 -0.128 0.000 2.353 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 2.224 177.541 175.328 -0.018 0.000 1.090 32 H CA 1.668 57.675 56.048 -0.068 0.000 1.327 32 H CB 0.034 29.766 29.762 -0.050 0.000 1.383 32 H HN 0.171 nan 8.280 nan 0.000 0.508 33 V N 0.586 120.584 119.914 0.141 0.000 2.307 33 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 33 V C 2.251 178.405 176.094 0.100 0.000 1.045 33 V CA 1.730 64.094 62.300 0.107 0.000 1.024 33 V CB -0.861 31.029 31.823 0.113 0.000 0.651 33 V HN 0.312 nan 8.190 nan 0.000 0.449 34 Y N 1.203 121.519 120.300 0.027 0.000 2.145 34 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 34 Y C 2.607 178.510 175.900 0.006 0.000 1.145 34 Y CA 2.074 60.205 58.100 0.052 0.000 1.148 34 Y CB -0.147 38.399 38.460 0.143 0.000 0.981 34 Y HN 0.348 nan 8.280 nan 0.000 0.507 35 E N -0.471 119.818 120.200 0.148 0.000 2.110 35 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 35 E C 2.253 178.865 176.600 0.020 0.000 0.988 35 E CA 1.249 57.690 56.400 0.068 0.000 0.804 35 E CB -0.142 29.547 29.700 -0.018 0.000 0.745 35 E HN 0.487 nan 8.360 nan 0.000 0.458 36 R N 0.372 120.882 120.500 0.016 0.000 2.090 36 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 36 R C 2.355 178.635 176.300 -0.033 0.000 1.110 36 R CA 0.916 57.016 56.100 -0.001 0.000 0.973 36 R CB -0.185 30.123 30.300 0.013 0.000 0.869 36 R HN 0.083 nan 8.270 nan 0.000 0.440 37 A N 1.248 124.030 122.820 -0.064 0.000 1.908 37 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 37 A C 2.081 179.589 177.584 -0.126 0.000 1.181 37 A CA 1.181 53.152 52.037 -0.109 0.000 0.627 37 A CB -0.573 18.317 19.000 -0.184 0.000 0.818 37 A HN 0.203 nan 8.150 nan 0.000 0.445 38 L N -0.719 120.419 121.223 -0.142 0.000 2.265 38 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 38 L C 2.399 179.240 176.870 -0.049 0.000 1.117 38 L CA 1.134 55.916 54.840 -0.096 0.000 0.782 38 L CB -0.407 41.630 42.059 -0.037 0.000 0.914 38 L HN 0.533 nan 8.230 nan 0.000 0.441 39 Q N -0.750 119.027 119.800 -0.039 0.000 2.403 39 Q HA 0.060 4.400 4.340 -0.000 0.000 0.203 39 Q C 0.196 176.178 176.000 -0.031 0.000 0.932 39 Q CA -0.046 55.741 55.803 -0.027 0.000 0.945 39 Q CB 0.419 29.146 28.738 -0.019 0.000 1.045 39 Q HN 0.260 nan 8.270 nan 0.000 0.511 40 V N 2.120 122.011 119.914 -0.040 0.000 2.405 40 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 40 V C 0.416 176.488 176.094 -0.036 0.000 1.048 40 V CA -0.547 61.729 62.300 -0.039 0.000 0.966 40 V CB 0.321 32.118 31.823 -0.043 0.000 1.015 40 V HN 0.202 nan 8.190 nan 0.000 0.477 41 A N 4.320 127.121 122.820 -0.033 0.000 2.483 41 A HA 0.537 4.857 4.320 -0.000 0.000 0.238 41 A C 1.539 179.104 177.584 -0.031 0.000 1.070 41 A CA 0.555 52.575 52.037 -0.029 0.000 0.770 41 A CB -0.132 18.851 19.000 -0.027 0.000 1.008 41 A HN 2.091 nan 8.150 nan 0.000 0.497 42 G N 0.251 109.035 108.800 -0.027 0.000 2.176 42 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.253 42 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.253 42 G C 0.144 175.027 174.900 -0.028 0.000 0.979 42 G CA 0.180 45.263 45.100 -0.027 0.000 0.641 42 G HN 1.417 nan 8.290 nan 0.000 0.530 43 V N 0.907 120.804 119.914 -0.029 0.000 2.439 43 V HA 0.677 4.797 4.120 -0.000 0.000 0.282 43 V C 1.407 177.490 176.094 -0.019 0.000 1.039 43 V CA 0.397 62.681 62.300 -0.027 0.000 0.913 43 V CB 1.281 33.085 31.823 -0.032 0.000 0.983 43 V HN 0.676 nan 8.190 nan 0.000 0.460 44 A N 4.456 127.270 122.820 -0.009 0.000 1.874 44 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 44 A C 0.737 178.335 177.584 0.023 0.000 1.189 44 A CA 0.803 52.844 52.037 0.007 0.000 0.615 44 A CB 0.062 19.071 19.000 0.014 0.000 0.830 44 A HN 0.820 nan 8.150 nan 0.000 0.443 45 E N -1.837 118.395 120.200 0.053 0.000 2.408 45 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 45 E C -1.882 174.759 176.600 0.068 0.000 0.935 45 E CA -0.830 55.608 56.400 0.065 0.000 0.775 45 E CB 2.530 32.370 29.700 0.234 0.000 1.277 45 E HN -0.027 nan 8.360 nan 0.000 0.455 46 V N 1.493 121.365 119.914 -0.069 0.000 2.531 46 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 46 V C -1.357 174.690 176.094 -0.078 0.000 1.034 46 V CA -0.730 61.507 62.300 -0.106 0.000 0.865 46 V CB 0.870 32.410 31.823 -0.472 0.000 0.995 46 V HN 0.605 nan 8.190 nan 0.000 0.424 47 W N 2.505 123.836 121.300 0.052 0.000 2.882 47 W HA 0.779 5.439 4.660 -0.000 0.000 0.345 47 W C -0.802 175.817 176.519 0.167 0.000 1.125 47 W CA -0.761 56.671 57.345 0.146 0.000 1.167 47 W CB 2.033 31.555 29.460 0.103 0.000 1.431 47 W HN 0.268 nan 8.180 nan 0.000 0.543 48 V N 2.719 122.903 119.914 0.449 0.000 2.409 48 V HA 0.717 4.837 4.120 -0.000 0.000 0.291 48 V C -0.254 176.002 176.094 0.270 0.000 1.020 48 V CA -1.054 61.438 62.300 0.319 0.000 0.848 48 V CB 1.008 32.997 31.823 0.278 0.000 0.990 48 V HN 0.611 nan 8.190 nan 0.000 0.430 49 A N 3.731 126.672 122.820 0.200 0.000 2.260 49 A HA 0.817 5.137 4.320 -0.000 0.000 0.314 49 A C -0.007 177.651 177.584 0.124 0.000 1.257 49 A CA -0.256 51.867 52.037 0.144 0.000 0.871 49 A CB 1.232 20.283 19.000 0.085 0.000 1.166 49 A HN 0.791 nan 8.150 nan 0.000 0.522 50 T N 0.011 114.636 114.554 0.118 0.000 2.841 50 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 50 T C -0.651 174.107 174.700 0.096 0.000 1.166 50 T CA 0.050 62.216 62.100 0.109 0.000 1.007 50 T CB 1.560 70.496 68.868 0.112 0.000 1.253 50 T HN 0.645 nan 8.240 nan 0.000 0.511 51 D N 0.400 120.854 120.400 0.091 0.000 2.503 51 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 51 D C -0.114 176.215 176.300 0.049 0.000 1.183 51 D CA -0.166 53.876 54.000 0.070 0.000 0.827 51 D CB 0.387 41.233 40.800 0.076 0.000 1.034 51 D HN 0.500 nan 8.370 nan 0.000 0.510 52 D N 1.080 121.514 120.400 0.056 0.000 2.649 52 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 52 D C -1.752 174.553 176.300 0.009 0.000 1.112 52 D CA -1.892 52.119 54.000 0.018 0.000 0.850 52 D CB 3.414 44.230 40.800 0.027 0.000 1.399 52 D HN -0.253 nan 8.370 nan 0.000 0.503 53 P HA -0.137 nan 4.420 nan 0.000 0.216 53 P C 1.125 178.413 177.300 -0.020 0.000 1.150 53 P CA 0.838 63.925 63.100 -0.021 0.000 0.837 53 P CB 0.537 32.215 31.700 -0.036 0.000 0.786 54 R N -0.272 120.200 120.500 -0.046 0.000 2.096 54 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 54 R C 2.385 178.722 176.300 0.062 0.000 1.127 54 R CA 1.151 57.241 56.100 -0.017 0.000 0.968 54 R CB -0.976 29.267 30.300 -0.094 0.000 0.861 54 R HN 0.126 nan 8.270 nan 0.000 0.440 55 V N 0.946 120.919 119.914 0.098 0.000 2.379 55 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 55 V C 2.322 178.452 176.094 0.060 0.000 1.044 55 V CA 1.765 64.142 62.300 0.129 0.000 1.036 55 V CB -0.469 31.454 31.823 0.166 0.000 0.664 55 V HN 0.378 nan 8.190 nan 0.000 0.453 56 E N -0.212 120.009 120.200 0.034 0.000 2.077 56 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 56 E C 2.324 178.893 176.600 -0.051 0.000 0.989 56 E CA 1.322 57.721 56.400 -0.002 0.000 0.800 56 E CB -0.044 29.661 29.700 0.009 0.000 0.746 56 E HN 0.479 nan 8.360 nan 0.000 0.452 57 Q N 0.107 119.887 119.800 -0.034 0.000 2.050 57 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 57 Q C 2.134 178.091 176.000 -0.071 0.000 0.980 57 Q CA 1.534 57.306 55.803 -0.051 0.000 0.840 57 Q CB -0.512 28.211 28.738 -0.025 0.000 0.898 57 Q HN 0.395 nan 8.270 nan 0.000 0.424 58 A N 0.011 122.818 122.820 -0.021 0.000 1.940 58 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 58 A C 2.393 179.913 177.584 -0.108 0.000 1.176 58 A CA 1.639 53.687 52.037 0.018 0.000 0.631 58 A CB -0.560 18.505 19.000 0.109 0.000 0.814 58 A HN 0.227 nan 8.150 nan 0.000 0.446 59 V N -0.439 119.318 119.914 -0.262 0.000 2.323 59 V HA -0.274 3.846 4.120 -0.000 0.000 0.244 59 V C 2.582 178.041 176.094 -1.059 0.000 1.041 59 V CA 2.124 63.948 62.300 -0.792 0.000 1.025 59 V CB -0.882 30.707 31.823 -0.390 0.000 0.656 59 V HN 0.630 nan 8.190 nan 0.000 0.451 60 Q N -0.066 119.422 119.800 -0.519 0.000 2.124 60 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 60 Q C 2.393 178.181 176.000 -0.353 0.000 0.977 60 Q CA 1.559 57.123 55.803 -0.398 0.000 0.850 60 Q CB -0.430 28.179 28.738 -0.214 0.000 0.901 60 Q HN 0.663 nan 8.270 nan 0.000 0.429 61 A N 0.998 123.654 122.820 -0.273 0.000 2.032 61 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 61 A C 1.534 179.076 177.584 -0.071 0.000 1.165 61 A CA 1.408 53.369 52.037 -0.127 0.000 0.645 61 A CB -0.679 18.298 19.000 -0.038 0.000 0.807 61 A HN 0.584 nan 8.150 nan 0.000 0.453 62 F N -3.027 116.847 119.950 -0.127 0.000 2.653 62 F HA 0.530 5.057 4.527 -0.000 0.000 0.304 62 F C 1.089 176.781 175.800 -0.180 0.000 1.092 62 F CA -0.242 57.671 58.000 -0.145 0.000 1.279 62 F CB -0.486 38.419 39.000 -0.158 0.000 1.044 62 F HN 0.289 nan 8.300 nan 0.000 0.564 63 G N 0.323 108.932 108.800 -0.317 0.000 2.137 63 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.237 63 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.237 63 G C 0.502 175.167 174.900 -0.392 0.000 1.002 63 G CA -0.234 44.710 45.100 -0.261 0.000 0.702 63 G HN 0.949 nan 8.290 nan 0.000 0.515 64 G N -0.493 107.821 108.800 -0.810 0.000 2.451 64 G HA2 0.573 4.533 3.960 -0.000 0.000 0.303 64 G HA3 0.573 4.533 3.960 -0.000 0.000 0.303 64 G C 0.007 174.597 174.900 -0.516 0.000 1.166 64 G CA -0.723 43.838 45.100 -0.899 0.000 0.884 64 G HN 0.373 nan 8.290 nan 0.000 0.514 65 K N 0.433 120.646 120.400 -0.311 0.000 2.276 65 K HA 0.517 4.837 4.320 -0.000 0.000 0.285 65 K C -0.070 176.467 176.600 -0.104 0.000 1.062 65 K CA -0.056 56.008 56.287 -0.373 0.000 0.918 65 K CB 1.506 33.445 32.500 -0.935 0.000 1.055 65 K HN 0.493 nan 8.250 nan 0.000 0.477 66 A N 3.930 126.749 122.820 -0.002 0.000 2.365 66 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 66 A C -1.072 176.689 177.584 0.294 0.000 1.091 66 A CA -0.835 51.293 52.037 0.152 0.000 0.763 66 A CB 0.885 19.901 19.000 0.028 0.000 1.248 66 A HN 0.838 nan 8.150 nan 0.000 0.442 67 I N 2.677 123.431 120.570 0.306 0.000 2.478 67 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 67 I C -0.813 175.384 176.117 0.132 0.000 1.042 67 I CA -0.904 60.536 61.300 0.232 0.000 1.067 67 I CB 1.267 39.374 38.000 0.178 0.000 1.233 67 I HN 0.596 nan 8.210 nan 0.000 0.431 68 M N 6.197 125.854 119.600 0.095 0.000 2.228 68 M HA 0.248 4.728 4.480 -0.000 0.000 0.351 68 M C 0.208 176.546 176.300 0.063 0.000 1.233 68 M CA 0.334 55.676 55.300 0.070 0.000 1.129 68 M CB 0.714 33.343 32.600 0.048 0.000 1.604 68 M HN 0.687 nan 8.290 nan 0.000 0.457 69 T N 1.437 116.035 114.554 0.073 0.000 2.907 69 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 69 T C 0.040 174.775 174.700 0.058 0.000 1.066 69 T CA -1.187 60.970 62.100 0.094 0.000 1.012 69 T CB 1.656 70.621 68.868 0.161 0.000 1.184 69 T HN 0.603 nan 8.240 nan 0.000 0.522 70 R N 1.630 122.123 120.500 -0.011 0.000 2.643 70 R HA 0.188 4.528 4.340 -0.000 0.000 0.270 70 R C 1.540 177.784 176.300 -0.092 0.000 1.061 70 R CA -0.103 55.907 56.100 -0.150 0.000 1.107 70 R CB 0.338 30.404 30.300 -0.390 0.000 0.999 70 R HN 0.838 nan 8.270 nan 0.000 0.460 71 N N 1.431 120.094 118.700 -0.062 0.000 2.422 71 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 71 N C 0.104 175.603 175.510 -0.018 0.000 1.080 71 N CA 0.746 53.792 53.050 -0.006 0.000 0.893 71 N CB 0.103 38.591 38.487 0.001 0.000 0.973 71 N HN 0.608 nan 8.380 nan 0.000 0.456 72 D N -0.644 119.702 120.400 -0.089 0.000 2.363 72 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 72 D C 0.102 176.379 176.300 -0.038 0.000 1.020 72 D CA 0.088 54.046 54.000 -0.070 0.000 0.892 72 D CB -0.377 40.366 40.800 -0.095 0.000 0.900 72 D HN 0.139 nan 8.370 nan 0.000 0.531 73 H N 1.306 120.381 119.070 0.009 0.000 2.929 73 H HA 0.033 4.589 4.556 -0.000 0.000 0.317 73 H C 1.349 176.683 175.328 0.011 0.000 1.031 73 H CA 0.328 56.380 56.048 0.006 0.000 1.466 73 H CB 1.021 30.783 29.762 -0.001 0.000 1.482 73 H HN 0.495 nan 8.280 nan 0.000 0.561 74 E N 1.649 121.947 120.200 0.163 0.000 2.170 74 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 74 E C -0.078 176.559 176.600 0.061 0.000 0.981 74 E CA 0.215 56.669 56.400 0.090 0.000 0.830 74 E CB 0.382 30.125 29.700 0.072 0.000 0.775 74 E HN 0.400 nan 8.360 nan 0.000 0.470 75 S N -0.907 114.815 115.700 0.036 0.000 2.595 75 S HA 0.553 5.023 4.470 -0.000 0.000 0.281 75 S C 0.820 175.361 174.600 -0.097 0.000 1.117 75 S CA -0.556 57.634 58.200 -0.018 0.000 0.873 75 S CB 1.469 64.660 63.200 -0.014 0.000 1.108 75 S HN 0.115 nan 8.310 nan 0.000 0.477 76 G N 0.118 108.866 108.800 -0.087 0.000 2.679 76 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 76 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 76 G C 0.710 175.477 174.900 -0.222 0.000 1.137 76 G CA 0.845 45.876 45.100 -0.117 0.000 0.787 76 G HN 0.707 nan 8.290 nan 0.000 0.534 77 T N 0.201 114.581 114.554 -0.291 0.000 3.031 77 T HA 0.019 4.369 4.350 -0.000 0.000 0.254 77 T C 1.836 176.191 174.700 -0.574 0.000 1.060 77 T CA 0.688 62.480 62.100 -0.512 0.000 1.135 77 T CB -0.001 68.477 68.868 -0.649 0.000 0.896 77 T HN 0.097 nan 8.240 nan 0.000 0.472 78 D N 1.422 121.576 120.400 -0.410 0.000 2.117 78 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 78 D C 2.216 178.073 176.300 -0.738 0.000 0.982 78 D CA 0.815 54.580 54.000 -0.391 0.000 0.828 78 D CB -0.194 40.501 40.800 -0.175 0.000 0.967 78 D HN 0.303 nan 8.370 nan 0.000 0.464 79 R N 0.470 120.432 120.500 -0.898 0.000 2.096 79 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 79 R C 2.204 178.267 176.300 -0.395 0.000 1.127 79 R CA 0.866 56.497 56.100 -0.781 0.000 0.968 79 R CB -0.355 29.724 30.300 -0.368 0.000 0.861 79 R HN 0.112 nan 8.270 nan 0.000 0.440 80 L N 0.447 121.435 121.223 -0.392 0.000 2.217 80 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 80 L C 1.938 178.532 176.870 -0.461 0.000 1.107 80 L CA 1.175 55.792 54.840 -0.372 0.000 0.783 80 L CB -0.038 41.774 42.059 -0.412 0.000 0.919 80 L HN 0.020 nan 8.230 nan 0.000 0.442 81 V N -0.248 119.386 119.914 -0.468 0.000 2.358 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 81 V C 2.544 178.433 176.094 -0.341 0.000 1.047 81 V CA 1.944 63.980 62.300 -0.441 0.000 1.035 81 V CB -0.514 31.134 31.823 -0.293 0.000 0.658 81 V HN 0.601 nan 8.190 nan 0.000 0.452 82 E N 0.001 120.109 120.200 -0.154 0.000 2.110 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 82 E C 2.160 178.720 176.600 -0.068 0.000 0.988 82 E CA 1.569 57.981 56.400 0.020 0.000 0.804 82 E CB 0.027 29.824 29.700 0.162 0.000 0.745 82 E HN 0.433 nan 8.360 nan 0.000 0.458 83 V N 1.779 121.594 119.914 -0.166 0.000 2.427 83 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 83 V C 2.481 178.427 176.094 -0.247 0.000 1.051 83 V CA 1.687 63.869 62.300 -0.196 0.000 1.048 83 V CB -0.444 31.264 31.823 -0.191 0.000 0.666 83 V HN 0.495 nan 8.190 nan 0.000 0.456 84 M N -0.255 119.102 119.600 -0.404 0.000 2.202 84 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 84 M C 2.175 178.307 176.300 -0.281 0.000 1.063 84 M CA 1.978 56.965 55.300 -0.522 0.000 1.097 84 M CB -0.932 31.132 32.600 -0.893 0.000 1.382 84 M HN 0.441 nan 8.290 nan 0.000 0.413 85 H N 0.297 119.283 119.070 -0.139 0.000 2.423 85 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 85 H C 1.885 177.172 175.328 -0.067 0.000 1.075 85 H CA 1.359 57.359 56.048 -0.080 0.000 1.342 85 H CB -0.057 29.664 29.762 -0.069 0.000 1.395 85 H HN 0.500 nan 8.280 nan 0.000 0.530 86 K N 0.329 120.735 120.400 0.009 0.000 2.202 86 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 86 K C 0.386 176.918 176.600 -0.113 0.000 1.051 86 K CA 0.256 56.511 56.287 -0.054 0.000 0.977 86 K CB 0.829 33.271 32.500 -0.097 0.000 0.792 86 K HN -0.110 nan 8.250 nan 0.000 0.469 87 V N 2.878 122.690 119.914 -0.171 0.000 2.350 87 V HA 0.133 4.253 4.120 -0.000 0.000 0.276 87 V C -0.235 175.871 176.094 0.020 0.000 1.028 87 V CA -0.757 61.431 62.300 -0.188 0.000 0.860 87 V CB 1.197 32.742 31.823 -0.463 0.000 0.990 87 V HN 0.167 nan 8.190 nan 0.000 0.453 88 E N 3.666 123.876 120.200 0.017 0.000 2.289 88 E HA 0.667 5.017 4.350 -0.000 0.000 0.278 88 E C -0.329 176.238 176.600 -0.055 0.000 1.032 88 E CA -0.121 56.305 56.400 0.044 0.000 0.854 88 E CB 1.284 31.005 29.700 0.035 0.000 1.046 88 E HN 0.888 nan 8.360 nan 0.000 0.409 89 A N 3.910 126.651 122.820 -0.131 0.000 2.597 89 A HA 0.234 4.554 4.320 -0.000 0.000 0.292 89 A C -0.603 176.835 177.584 -0.243 0.000 1.057 89 A CA -0.684 51.146 52.037 -0.345 0.000 0.674 89 A CB 1.249 19.764 19.000 -0.810 0.000 1.278 89 A HN 0.694 nan 8.150 nan 0.000 0.416 90 D N -0.106 120.190 120.400 -0.173 0.000 2.277 90 D HA 0.197 4.837 4.640 -0.000 0.000 0.209 90 D C 0.131 176.414 176.300 -0.028 0.000 0.970 90 D CA 1.436 55.408 54.000 -0.046 0.000 0.874 90 D CB 0.385 41.172 40.800 -0.022 0.000 0.982 90 D HN 0.481 nan 8.370 nan 0.000 0.504 91 I N 0.601 121.084 120.570 -0.145 0.000 2.499 91 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 91 I C -1.311 174.702 176.117 -0.172 0.000 1.048 91 I CA -0.849 60.426 61.300 -0.042 0.000 1.062 91 I CB 1.880 39.874 38.000 -0.010 0.000 1.238 91 I HN -0.264 nan 8.210 nan 0.000 0.426 92 Y N 6.222 126.570 120.300 0.080 0.000 2.352 92 Y HA 0.585 5.135 4.550 -0.000 0.000 0.339 92 Y C -0.001 175.984 175.900 0.142 0.000 0.992 92 Y CA -0.683 57.466 58.100 0.082 0.000 1.100 92 Y CB 1.511 39.994 38.460 0.040 0.000 1.192 92 Y HN 0.310 nan 8.280 nan 0.000 0.458 93 I N 3.175 123.879 120.570 0.223 0.000 2.378 93 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 93 I C -0.596 175.642 176.117 0.201 0.000 0.992 93 I CA -0.730 60.680 61.300 0.183 0.000 1.154 93 I CB 1.428 39.482 38.000 0.090 0.000 1.315 93 I HN 0.563 nan 8.210 nan 0.000 0.448 94 N N 6.965 125.808 118.700 0.239 0.000 2.437 94 N HA 0.489 5.229 4.740 -0.000 0.000 0.259 94 N C -1.256 174.354 175.510 0.165 0.000 0.983 94 N CA -0.225 52.955 53.050 0.217 0.000 0.937 94 N CB 0.874 39.542 38.487 0.301 0.000 1.122 94 N HN 0.459 nan 8.380 nan 0.000 0.499 95 L N 2.114 123.408 121.223 0.118 0.000 2.325 95 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 95 L C 0.064 176.985 176.870 0.083 0.000 1.023 95 L CA -1.079 53.810 54.840 0.082 0.000 0.811 95 L CB 1.609 43.704 42.059 0.060 0.000 1.249 95 L HN 0.318 nan 8.230 nan 0.000 0.431 96 Q N 1.391 121.229 119.800 0.064 0.000 2.304 96 Q HA 0.128 4.468 4.340 -0.000 0.000 0.260 96 Q C 0.936 176.973 176.000 0.062 0.000 0.965 96 Q CA 0.036 55.875 55.803 0.060 0.000 0.898 96 Q CB 1.396 30.158 28.738 0.040 0.000 1.196 96 Q HN 0.859 nan 8.270 nan 0.000 0.402 97 G N 2.129 110.972 108.800 0.071 0.000 2.679 97 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 97 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 97 G C 0.334 175.271 174.900 0.063 0.000 1.137 97 G CA 0.453 45.602 45.100 0.081 0.000 0.787 97 G HN 0.619 nan 8.290 nan 0.000 0.534 98 D N -0.765 119.661 120.400 0.043 0.000 2.462 98 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 98 D C 0.336 176.644 176.300 0.013 0.000 1.173 98 D CA -0.309 53.706 54.000 0.025 0.000 0.831 98 D CB -0.013 40.796 40.800 0.016 0.000 1.001 98 D HN 0.256 nan 8.370 nan 0.000 0.499 99 E N 1.609 121.819 120.200 0.017 0.000 3.167 99 E HA 0.146 4.496 4.350 -0.000 0.000 0.212 99 E C -1.847 174.754 176.600 0.001 0.000 1.143 99 E CA -1.613 54.788 56.400 0.001 0.000 1.002 99 E CB 1.568 31.267 29.700 -0.002 0.000 1.315 99 E HN 0.094 nan 8.360 nan 0.000 0.422 100 P HA -0.140 nan 4.420 nan 0.000 0.225 100 P C 0.861 178.137 177.300 -0.040 0.000 1.148 100 P CA 0.976 64.067 63.100 -0.014 0.000 0.779 100 P CB 0.226 31.881 31.700 -0.075 0.000 0.780 101 M N -0.800 118.772 119.600 -0.048 0.000 2.493 101 M HA 0.122 4.602 4.480 -0.000 0.000 0.244 101 M C 0.689 176.967 176.300 -0.036 0.000 1.182 101 M CA -0.867 54.402 55.300 -0.051 0.000 0.981 101 M CB -0.214 32.349 32.600 -0.061 0.000 1.551 101 M HN -0.127 nan 8.290 nan 0.000 0.476 102 I N 1.822 122.378 120.570 -0.023 0.000 2.845 102 I HA -0.077 4.093 4.170 -0.000 0.000 0.296 102 I C 0.242 176.346 176.117 -0.023 0.000 1.216 102 I CA 0.669 61.957 61.300 -0.021 0.000 1.438 102 I CB 0.357 38.351 38.000 -0.010 0.000 1.342 102 I HN 0.203 nan 8.210 nan 0.000 0.577 103 R N 8.072 128.555 120.500 -0.028 0.000 2.229 103 R HA 0.290 4.630 4.340 -0.000 0.000 0.328 103 R C -1.792 174.492 176.300 -0.027 0.000 1.009 103 R CA -1.397 54.686 56.100 -0.028 0.000 0.864 103 R CB 0.707 30.987 30.300 -0.033 0.000 1.085 103 R HN 0.486 nan 8.270 nan 0.000 0.453 104 P HA -0.162 nan 4.420 nan 0.000 0.217 104 P C 0.940 178.220 177.300 -0.034 0.000 1.148 104 P CA 1.042 64.125 63.100 -0.028 0.000 0.828 104 P CB 0.317 32.002 31.700 -0.025 0.000 0.783 105 R N -0.370 120.110 120.500 -0.033 0.000 2.120 105 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 105 R C 1.656 177.930 176.300 -0.044 0.000 1.123 105 R CA 1.363 57.441 56.100 -0.037 0.000 0.975 105 R CB -1.318 28.964 30.300 -0.031 0.000 0.866 105 R HN 0.187 nan 8.270 nan 0.000 0.446 106 D N -0.928 119.448 120.400 -0.039 0.000 2.144 106 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 106 D C 1.709 177.977 176.300 -0.054 0.000 0.978 106 D CA 1.034 55.011 54.000 -0.040 0.000 0.833 106 D CB -0.029 40.754 40.800 -0.028 0.000 0.961 106 D HN 0.027 nan 8.370 nan 0.000 0.470 107 V N 1.067 120.952 119.914 -0.049 0.000 2.515 107 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 107 V C 2.155 178.205 176.094 -0.073 0.000 1.058 107 V CA 1.348 63.617 62.300 -0.052 0.000 1.064 107 V CB -0.453 31.349 31.823 -0.036 0.000 0.675 107 V HN 0.178 nan 8.190 nan 0.000 0.461 108 E N 0.071 120.227 120.200 -0.073 0.000 2.106 108 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 108 E C 2.320 178.844 176.600 -0.127 0.000 0.984 108 E CA 1.615 57.965 56.400 -0.083 0.000 0.806 108 E CB -0.243 29.419 29.700 -0.064 0.000 0.750 108 E HN 0.549 nan 8.360 nan 0.000 0.458 109 T N 1.677 116.145 114.554 -0.143 0.000 2.708 109 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 109 T C 1.846 176.298 174.700 -0.413 0.000 1.037 109 T CA 0.898 62.862 62.100 -0.227 0.000 1.146 109 T CB -0.242 68.528 68.868 -0.165 0.000 0.865 109 T HN 0.040 nan 8.240 nan 0.000 0.435 110 L N 0.754 121.785 121.223 -0.319 0.000 2.046 110 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 110 L C 2.190 178.901 176.870 -0.265 0.000 1.077 110 L CA 1.535 56.177 54.840 -0.330 0.000 0.747 110 L CB -0.597 41.388 42.059 -0.124 0.000 0.896 110 L HN 0.248 nan 8.230 nan 0.000 0.432 111 L N -1.155 119.966 121.223 -0.170 0.000 2.056 111 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 111 L C 2.571 179.366 176.870 -0.125 0.000 1.078 111 L CA 1.361 56.135 54.840 -0.110 0.000 0.749 111 L CB -0.219 41.795 42.059 -0.076 0.000 0.901 111 L HN 0.420 nan 8.230 nan 0.000 0.433 112 Q N -0.061 119.639 119.800 -0.166 0.000 2.124 112 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 112 Q C 1.922 177.828 176.000 -0.156 0.000 0.977 112 Q CA 1.859 57.578 55.803 -0.140 0.000 0.850 112 Q CB -0.522 28.132 28.738 -0.140 0.000 0.901 112 Q HN 0.471 nan 8.270 nan 0.000 0.429 113 G N -0.027 108.580 108.800 -0.322 0.000 2.418 113 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 113 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 113 G C 1.302 176.213 174.900 0.017 0.000 1.158 113 G CA 1.005 45.960 45.100 -0.240 0.000 0.771 113 G HN 0.279 nan 8.290 nan 0.000 0.545 114 M N 0.203 119.794 119.600 -0.015 0.000 2.159 114 M HA 0.032 4.512 4.480 -0.000 0.000 0.263 114 M C 2.572 178.891 176.300 0.031 0.000 1.063 114 M CA 1.057 56.383 55.300 0.044 0.000 1.110 114 M CB -0.784 31.833 32.600 0.030 0.000 1.374 114 M HN 0.213 nan 8.290 nan 0.000 0.411 115 R N -0.101 120.399 120.500 0.001 0.000 2.153 115 R HA -0.085 4.255 4.340 -0.000 0.000 0.218 115 R C 1.370 177.678 176.300 0.014 0.000 1.072 115 R CA 0.812 56.914 56.100 0.004 0.000 0.990 115 R CB -0.101 30.191 30.300 -0.013 0.000 0.889 115 R HN 0.332 nan 8.270 nan 0.000 0.452 116 D N 0.261 120.672 120.400 0.018 0.000 2.347 116 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 116 D C -0.214 176.115 176.300 0.049 0.000 0.976 116 D CA 1.072 55.092 54.000 0.032 0.000 0.884 116 D CB 0.123 40.945 40.800 0.037 0.000 0.915 116 D HN 0.034 nan 8.370 nan 0.000 0.526 117 D N -1.152 119.284 120.400 0.061 0.000 2.336 117 D HA 0.167 4.807 4.640 -0.000 0.000 0.248 117 D C -2.140 174.196 176.300 0.060 0.000 1.326 117 D CA -1.900 52.138 54.000 0.064 0.000 0.973 117 D CB 1.855 42.706 40.800 0.086 0.000 1.255 117 D HN -0.226 nan 8.370 nan 0.000 0.558 118 P HA -0.024 nan 4.420 nan 0.000 0.220 118 P C 0.909 178.239 177.300 0.050 0.000 1.148 118 P CA 0.802 63.929 63.100 0.044 0.000 0.803 118 P CB 0.407 32.127 31.700 0.035 0.000 0.782 119 A N -1.233 121.616 122.820 0.050 0.000 2.169 119 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 119 A C 0.930 178.550 177.584 0.060 0.000 1.153 119 A CA 0.041 52.108 52.037 0.050 0.000 0.756 119 A CB -0.996 18.029 19.000 0.042 0.000 0.813 119 A HN 0.149 nan 8.150 nan 0.000 0.471 120 L N 0.856 122.122 121.223 0.070 0.000 2.418 120 L HA 0.302 4.642 4.340 -0.000 0.000 0.274 120 L C -1.846 175.078 176.870 0.092 0.000 1.135 120 L CA -1.491 53.400 54.840 0.083 0.000 0.870 120 L CB 0.992 43.115 42.059 0.107 0.000 1.154 120 L HN -0.024 nan 8.230 nan 0.000 0.462 121 P HA 0.049 nan 4.420 nan 0.000 0.217 121 P C -0.732 176.641 177.300 0.122 0.000 1.153 121 P CA 0.501 63.668 63.100 0.111 0.000 0.843 121 P CB 0.408 32.173 31.700 0.109 0.000 0.794 122 V N -1.240 118.734 119.914 0.100 0.000 2.925 122 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 122 V C -0.689 175.455 176.094 0.083 0.000 1.104 122 V CA -1.019 61.310 62.300 0.048 0.000 0.954 122 V CB 1.932 33.770 31.823 0.024 0.000 1.022 122 V HN 0.051 nan 8.190 nan 0.000 0.427 123 A N 1.716 124.583 122.820 0.078 0.000 2.498 123 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 123 A C -0.601 177.060 177.584 0.128 0.000 1.075 123 A CA -0.416 51.731 52.037 0.182 0.000 0.714 123 A CB 2.401 21.586 19.000 0.309 0.000 1.299 123 A HN 0.895 nan 8.150 nan 0.000 0.407 124 T N 0.088 114.740 114.554 0.165 0.000 2.671 124 T HA 0.688 5.038 4.350 -0.000 0.000 0.300 124 T C -1.475 173.309 174.700 0.140 0.000 1.238 124 T CA -0.399 61.727 62.100 0.043 0.000 1.020 124 T CB 0.793 69.632 68.868 -0.047 0.000 1.503 124 T HN 0.636 nan 8.240 nan 0.000 0.497 125 L N 1.188 122.446 121.223 0.059 0.000 2.303 125 L HA 0.911 5.251 4.340 -0.000 0.000 0.266 125 L C -0.417 176.523 176.870 0.118 0.000 1.011 125 L CA -0.990 53.909 54.840 0.099 0.000 0.818 125 L CB 2.039 44.119 42.059 0.035 0.000 1.326 125 L HN 1.016 nan 8.230 nan 0.000 0.435 126 C N -0.630 118.741 119.300 0.118 0.000 3.285 126 C HA 0.819 5.279 4.460 -0.000 0.000 0.325 126 C C -1.094 173.968 174.990 0.120 0.000 1.304 126 C CA -0.749 58.321 59.018 0.088 0.000 1.319 126 C CB 1.136 28.919 27.740 0.071 0.000 1.640 126 C HN 0.998 nan 8.230 nan 0.000 0.477 127 H N 0.304 119.397 119.070 0.039 0.000 3.012 127 H HA 0.807 5.363 4.556 -0.000 0.000 0.367 127 H C -0.372 174.978 175.328 0.036 0.000 1.211 127 H CA 0.070 56.136 56.048 0.030 0.000 1.139 127 H CB 1.061 30.834 29.762 0.017 0.000 1.838 127 H HN 1.364 nan 8.280 nan 0.000 0.550 128 A N 2.679 125.591 122.820 0.153 0.000 2.511 128 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 128 A C 0.243 177.910 177.584 0.138 0.000 1.069 128 A CA 0.294 52.392 52.037 0.102 0.000 0.763 128 A CB -0.899 18.157 19.000 0.094 0.000 1.001 128 A HN 0.780 nan 8.150 nan 0.000 0.498 129 I N -0.241 120.377 120.570 0.081 0.000 3.042 129 I HA 0.736 4.906 4.170 -0.000 0.000 0.310 129 I C 0.243 176.415 176.117 0.092 0.000 1.117 129 I CA -0.796 60.551 61.300 0.078 0.000 1.003 129 I CB 2.121 40.124 38.000 0.006 0.000 1.228 129 I HN 0.594 nan 8.210 nan 0.000 0.443 130 S N 2.067 117.797 115.700 0.050 0.000 2.632 130 S HA 0.581 5.051 4.470 -0.000 0.000 0.267 130 S C 1.135 175.706 174.600 -0.048 0.000 1.276 130 S CA -0.094 58.127 58.200 0.036 0.000 0.998 130 S CB 1.554 64.761 63.200 0.012 0.000 0.953 130 S HN 1.009 nan 8.310 nan 0.000 0.547 131 A N 1.401 124.189 122.820 -0.052 0.000 1.972 131 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 131 A C 2.337 179.757 177.584 -0.273 0.000 1.169 131 A CA 1.661 53.535 52.037 -0.272 0.000 0.635 131 A CB -1.607 17.347 19.000 -0.077 0.000 0.810 131 A HN 1.332 nan 8.150 nan 0.000 0.446 132 A N -0.286 122.451 122.820 -0.138 0.000 1.930 132 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 132 A C 1.945 179.462 177.584 -0.111 0.000 1.175 132 A CA 1.518 53.491 52.037 -0.107 0.000 0.627 132 A CB -0.402 18.563 19.000 -0.059 0.000 0.815 132 A HN 0.620 nan 8.150 nan 0.000 0.443 133 E N -0.355 119.782 120.200 -0.104 0.000 2.107 133 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 133 E C 2.207 178.731 176.600 -0.126 0.000 0.982 133 E CA 0.740 57.090 56.400 -0.082 0.000 0.809 133 E CB -0.234 29.442 29.700 -0.041 0.000 0.756 133 E HN 0.594 nan 8.360 nan 0.000 0.459 134 A N 1.363 124.042 122.820 -0.235 0.000 2.125 134 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 134 A C 2.277 179.709 177.584 -0.253 0.000 1.156 134 A CA 1.322 53.167 52.037 -0.320 0.000 0.671 134 A CB -0.366 18.154 19.000 -0.800 0.000 0.794 134 A HN 0.264 nan 8.150 nan 0.000 0.459 135 A N -0.471 122.221 122.820 -0.213 0.000 2.066 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 135 A C 0.778 178.319 177.584 -0.071 0.000 1.157 135 A CA 0.405 52.361 52.037 -0.135 0.000 0.670 135 A CB -0.123 18.808 19.000 -0.114 0.000 0.804 135 A HN 0.388 nan 8.150 nan 0.000 0.453 136 E N 0.505 120.668 120.200 -0.062 0.000 2.324 136 E HA 0.115 4.465 4.350 -0.000 0.000 0.271 136 E C -1.689 174.905 176.600 -0.011 0.000 1.028 136 E CA -2.233 54.150 56.400 -0.029 0.000 0.890 136 E CB 0.642 30.328 29.700 -0.023 0.000 1.004 136 E HN 0.288 nan 8.360 nan 0.000 0.431 137 P HA -0.113 nan 4.420 nan 0.000 0.226 137 P C 0.969 178.283 177.300 0.023 0.000 1.153 137 P CA 0.816 63.928 63.100 0.019 0.000 0.777 137 P CB 0.366 32.080 31.700 0.022 0.000 0.794 138 S N -1.993 113.717 115.700 0.016 0.000 2.522 138 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 138 S C 0.939 175.553 174.600 0.023 0.000 0.986 138 S CA 0.269 58.481 58.200 0.020 0.000 0.929 138 S CB -1.183 62.025 63.200 0.014 0.000 0.769 138 S HN 0.025 nan 8.310 nan 0.000 0.529 139 T N 2.560 117.125 114.554 0.018 0.000 2.795 139 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 139 T C -0.554 174.171 174.700 0.042 0.000 0.980 139 T CA -0.505 61.607 62.100 0.020 0.000 1.012 139 T CB 1.716 70.582 68.868 -0.003 0.000 0.936 139 T HN 0.053 nan 8.240 nan 0.000 0.457 140 V N 4.515 124.474 119.914 0.075 0.000 2.407 140 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 140 V C 0.150 176.323 176.094 0.131 0.000 1.037 140 V CA -0.717 61.657 62.300 0.123 0.000 0.900 140 V CB 1.155 33.099 31.823 0.201 0.000 0.983 140 V HN 0.662 nan 8.190 nan 0.000 0.459 141 K N 3.018 123.479 120.400 0.102 0.000 2.095 141 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 141 K C -0.832 175.773 176.600 0.009 0.000 0.977 141 K CA -0.456 55.879 56.287 0.080 0.000 0.900 141 K CB 2.027 34.597 32.500 0.116 0.000 1.060 141 K HN 0.433 nan 8.250 nan 0.000 0.449 142 V N 1.687 121.553 119.914 -0.079 0.000 2.888 142 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 142 V C -1.612 174.344 176.094 -0.230 0.000 1.114 142 V CA -0.737 61.367 62.300 -0.326 0.000 0.940 142 V CB 2.188 33.694 31.823 -0.529 0.000 1.021 142 V HN 0.404 nan 8.190 nan 0.000 0.426 143 V N 6.249 126.010 119.914 -0.256 0.000 2.604 143 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 143 V C -0.209 175.769 176.094 -0.193 0.000 1.043 143 V CA -0.195 62.006 62.300 -0.165 0.000 0.888 143 V CB 1.906 33.675 31.823 -0.089 0.000 0.995 143 V HN 1.025 nan 8.190 nan 0.000 0.429 144 V N 1.717 121.538 119.914 -0.154 0.000 3.074 144 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 144 V C -0.367 175.665 176.094 -0.104 0.000 1.117 144 V CA -0.854 61.359 62.300 -0.144 0.000 1.014 144 V CB 2.058 33.790 31.823 -0.152 0.000 1.057 144 V HN 0.906 nan 8.190 nan 0.000 0.438 145 N N 0.421 119.066 118.700 -0.091 0.000 2.514 145 N HA 0.292 5.032 4.740 -0.000 0.000 0.299 145 N C 1.109 176.578 175.510 -0.068 0.000 1.292 145 N CA 0.244 53.253 53.050 -0.069 0.000 0.963 145 N CB -0.384 38.070 38.487 -0.054 0.000 1.124 145 N HN 0.875 nan 8.380 nan 0.000 0.580 146 T N -2.908 111.614 114.554 -0.053 0.000 2.881 146 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 146 T C 1.346 176.014 174.700 -0.053 0.000 1.068 146 T CA 0.916 62.987 62.100 -0.048 0.000 1.131 146 T CB -0.257 68.591 68.868 -0.034 0.000 0.871 146 T HN 0.445 nan 8.240 nan 0.000 0.479 147 R N 0.912 121.376 120.500 -0.059 0.000 2.310 147 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 147 R C 0.661 176.890 176.300 -0.118 0.000 0.933 147 R CA 0.097 56.156 56.100 -0.067 0.000 1.054 147 R CB -0.115 30.155 30.300 -0.050 0.000 0.985 147 R HN 0.524 nan 8.270 nan 0.000 0.489 148 Q N -0.008 119.714 119.800 -0.130 0.000 2.424 148 Q HA -0.154 4.186 4.340 -0.000 0.000 0.234 148 Q C -0.980 174.900 176.000 -0.200 0.000 0.748 148 Q CA 0.831 56.521 55.803 -0.188 0.000 1.286 148 Q CB -0.961 27.607 28.738 -0.283 0.000 1.494 148 Q HN 0.341 nan 8.270 nan 0.000 0.683 149 D N 0.389 120.705 120.400 -0.140 0.000 2.345 149 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 149 D C 0.303 176.534 176.300 -0.116 0.000 1.108 149 D CA 0.424 54.360 54.000 -0.107 0.000 0.894 149 D CB 0.800 41.565 40.800 -0.059 0.000 1.203 149 D HN 0.322 nan 8.370 nan 0.000 0.430 150 A N 2.233 124.984 122.820 -0.115 0.000 2.401 150 A HA 0.242 4.562 4.320 -0.000 0.000 0.259 150 A C 1.158 178.665 177.584 -0.128 0.000 1.103 150 A CA -0.254 51.653 52.037 -0.217 0.000 0.789 150 A CB 0.247 19.034 19.000 -0.356 0.000 1.035 150 A HN 0.675 nan 8.150 nan 0.000 0.491 151 L N 0.690 121.829 121.223 -0.140 0.000 2.221 151 L HA 0.240 4.580 4.340 -0.000 0.000 0.202 151 L C 0.232 177.151 176.870 0.081 0.000 1.074 151 L CA 0.747 55.572 54.840 -0.026 0.000 0.795 151 L CB -0.041 42.002 42.059 -0.026 0.000 0.960 151 L HN 0.777 nan 8.230 nan 0.000 0.458 152 Y N -1.374 118.805 120.300 -0.201 0.000 2.677 152 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 152 Y C -1.795 173.939 175.900 -0.277 0.000 1.196 152 Y CA -1.856 56.179 58.100 -0.109 0.000 1.059 152 Y CB 1.335 39.775 38.460 -0.033 0.000 1.315 152 Y HN -0.225 nan 8.280 nan 0.000 0.455 153 F N 2.249 121.740 119.950 -0.764 0.000 2.540 153 F HA 0.730 5.257 4.527 -0.000 0.000 0.317 153 F C -0.058 175.303 175.800 -0.732 0.000 1.104 153 F CA -0.519 57.160 58.000 -0.535 0.000 0.913 153 F CB 2.335 41.087 39.000 -0.412 0.000 1.170 153 F HN 0.377 nan 8.300 nan 0.000 0.450 154 S N 1.466 117.086 115.700 -0.133 0.000 2.565 154 S HA 0.464 4.933 4.470 -0.000 0.000 0.269 154 S C 0.216 174.851 174.600 0.059 0.000 1.153 154 S CA -0.760 57.420 58.200 -0.033 0.000 0.835 154 S CB 1.549 64.844 63.200 0.159 0.000 1.122 154 S HN 0.733 nan 8.310 nan 0.000 0.462 155 R N 0.781 121.325 120.500 0.072 0.000 2.246 155 R HA 0.236 4.576 4.340 -0.000 0.000 0.199 155 R C 0.338 176.682 176.300 0.072 0.000 0.984 155 R CA 0.210 56.349 56.100 0.066 0.000 1.015 155 R CB 0.020 30.355 30.300 0.058 0.000 0.930 155 R HN 0.412 nan 8.270 nan 0.000 0.475 156 S N 1.840 117.603 115.700 0.105 0.000 2.580 156 S HA 0.193 4.663 4.470 -0.000 0.000 0.274 156 S C -2.357 172.317 174.600 0.123 0.000 1.329 156 S CA -1.070 57.199 58.200 0.115 0.000 1.036 156 S CB 1.206 64.497 63.200 0.151 0.000 0.919 156 S HN -0.085 nan 8.310 nan 0.000 0.515 157 P HA 0.237 nan 4.420 nan 0.000 0.270 157 P C -0.800 176.654 177.300 0.257 0.000 1.242 157 P CA 0.031 63.205 63.100 0.123 0.000 0.768 157 P CB -0.121 31.581 31.700 0.004 0.000 0.820 158 I N 1.979 122.734 120.570 0.309 0.000 2.582 158 I HA 0.662 4.832 4.170 -0.000 0.000 0.292 158 I C -2.688 173.513 176.117 0.140 0.000 1.066 158 I CA -3.329 58.108 61.300 0.228 0.000 1.053 158 I CB 2.800 40.906 38.000 0.177 0.000 1.241 158 I HN 0.076 nan 8.210 nan 0.000 0.421 159 P HA 0.033 nan 4.420 nan 0.000 0.272 159 P C -1.046 176.321 177.300 0.112 0.000 1.223 159 P CA 0.088 63.190 63.100 0.004 0.000 0.784 159 P CB 0.628 32.267 31.700 -0.102 0.000 0.923 160 Y N 4.468 124.802 120.300 0.057 0.000 2.610 160 Y HA 0.096 4.646 4.550 -0.000 0.000 0.332 160 Y C -1.336 174.609 175.900 0.075 0.000 1.201 160 Y CA -1.280 56.870 58.100 0.083 0.000 1.465 160 Y CB 0.067 38.555 38.460 0.047 0.000 1.283 160 Y HN 0.274 nan 8.280 nan 0.000 0.563 161 P HA 0.135 nan 4.420 nan 0.000 0.225 161 P C -0.113 177.061 177.300 -0.210 0.000 1.813 161 P CA -0.075 62.863 63.100 -0.270 0.000 1.013 161 P CB 0.601 32.182 31.700 -0.200 0.000 1.961 162 R N 2.835 123.377 120.500 0.070 0.000 2.061 162 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 162 R C 0.697 177.039 176.300 0.070 0.000 1.140 162 R CA 1.488 57.702 56.100 0.190 0.000 0.940 162 R CB -0.391 30.045 30.300 0.226 0.000 0.839 162 R HN 0.153 nan 8.270 nan 0.000 0.429 163 N N 0.823 119.548 118.700 0.042 0.000 3.105 163 N HA 0.175 4.914 4.740 -0.000 0.000 0.256 163 N C 0.020 175.529 175.510 -0.001 0.000 1.174 163 N CA 0.568 53.629 53.050 0.018 0.000 1.030 163 N CB 1.310 39.805 38.487 0.014 0.000 1.305 163 N HN 0.351 nan 8.380 nan 0.000 0.509 164 A N 1.908 124.724 122.820 -0.007 0.000 1.940 164 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 164 A C 1.950 179.537 177.584 0.005 0.000 1.190 164 A CA 1.667 53.699 52.037 -0.007 0.000 0.647 164 A CB -0.231 18.762 19.000 -0.012 0.000 0.821 164 A HN 0.606 nan 8.150 nan 0.000 0.457 165 E N -0.551 119.650 120.200 0.002 0.000 2.478 165 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 165 E C 0.966 177.562 176.600 -0.008 0.000 1.046 165 E CA 0.977 57.378 56.400 0.002 0.000 0.870 165 E CB -0.179 29.522 29.700 0.002 0.000 0.818 165 E HN 0.500 nan 8.360 nan 0.000 0.527 166 K N 0.554 120.943 120.400 -0.019 0.000 2.361 166 K HA 0.281 4.600 4.320 -0.000 0.000 0.194 166 K C 0.529 177.087 176.600 -0.069 0.000 1.032 166 K CA 0.441 56.708 56.287 -0.034 0.000 1.048 166 K CB 0.747 33.230 32.500 -0.029 0.000 0.842 166 K HN 0.151 nan 8.250 nan 0.000 0.526 167 A N 2.067 124.836 122.820 -0.084 0.000 2.409 167 A HA 0.301 4.621 4.320 -0.000 0.000 0.262 167 A C -0.162 177.281 177.584 -0.236 0.000 1.113 167 A CA -0.109 51.805 52.037 -0.204 0.000 0.790 167 A CB 0.186 19.063 19.000 -0.204 0.000 1.046 167 A HN 0.184 nan 8.150 nan 0.000 0.496 168 R N 2.194 122.479 120.500 -0.358 0.000 2.480 168 R HA 0.534 4.874 4.340 -0.000 0.000 0.306 168 R C -1.879 174.171 176.300 -0.416 0.000 0.958 168 R CA -0.419 55.538 56.100 -0.239 0.000 0.861 168 R CB 0.971 31.193 30.300 -0.129 0.000 1.171 168 R HN 0.731 nan 8.270 nan 0.000 0.445 169 Y N 3.788 124.070 120.300 -0.030 0.000 2.387 169 Y HA 0.448 4.998 4.550 -0.000 0.000 0.336 169 Y C -0.111 175.758 175.900 -0.051 0.000 1.067 169 Y CA -0.679 57.397 58.100 -0.039 0.000 1.114 169 Y CB 1.756 40.193 38.460 -0.038 0.000 1.208 169 Y HN 0.300 nan 8.280 nan 0.000 0.458 170 L N 3.673 124.941 121.223 0.076 0.000 2.356 170 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 170 L C -0.494 176.359 176.870 -0.028 0.000 0.996 170 L CA -0.888 53.947 54.840 -0.009 0.000 0.822 170 L CB 1.947 43.983 42.059 -0.038 0.000 1.256 170 L HN 0.520 nan 8.230 nan 0.000 0.413 171 K N 1.865 122.171 120.400 -0.157 0.000 2.172 171 K HA 0.261 4.581 4.320 -0.000 0.000 0.276 171 K C -0.701 175.851 176.600 -0.080 0.000 1.013 171 K CA -0.651 55.535 56.287 -0.168 0.000 0.913 171 K CB 0.951 33.215 32.500 -0.393 0.000 1.055 171 K HN 0.501 nan 8.250 nan 0.000 0.461 172 H N 2.699 121.743 119.070 -0.043 0.000 2.690 172 H HA 0.224 4.780 4.556 -0.000 0.000 0.314 172 H C -1.230 174.094 175.328 -0.008 0.000 1.069 172 H CA -0.300 55.766 56.048 0.030 0.000 1.436 172 H CB 0.756 30.621 29.762 0.172 0.000 1.462 172 H HN 0.209 nan 8.280 nan 0.000 0.511 173 V N 5.708 125.388 119.914 -0.390 0.000 2.333 173 V HA 0.208 4.328 4.120 -0.000 0.000 0.274 173 V C 1.346 177.019 176.094 -0.701 0.000 1.028 173 V CA -0.039 62.042 62.300 -0.364 0.000 0.851 173 V CB 1.247 33.011 31.823 -0.098 0.000 1.000 173 V HN 1.090 nan 8.190 nan 0.000 0.456 174 G N 6.084 114.505 108.800 -0.631 0.000 3.157 174 G HA2 0.083 4.043 3.960 -0.000 0.000 0.232 174 G HA3 0.083 4.043 3.960 -0.000 0.000 0.232 174 G C 0.168 174.875 174.900 -0.322 0.000 0.989 174 G CA 0.147 44.939 45.100 -0.514 0.000 1.826 174 G HN 0.624 nan 8.290 nan 0.000 0.580 175 I N 0.090 120.412 120.570 -0.413 0.000 2.378 175 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 175 I C -0.805 175.132 176.117 -0.299 0.000 0.992 175 I CA -0.960 60.228 61.300 -0.186 0.000 1.154 175 I CB 1.554 39.490 38.000 -0.105 0.000 1.315 175 I HN 0.047 nan 8.210 nan 0.000 0.448 176 Y N 4.076 124.356 120.300 -0.034 0.000 2.524 176 Y HA 0.739 5.289 4.550 -0.000 0.000 0.344 176 Y C 0.081 175.883 175.900 -0.163 0.000 1.012 176 Y CA -1.019 56.978 58.100 -0.172 0.000 1.068 176 Y CB 2.086 40.301 38.460 -0.408 0.000 1.249 176 Y HN 0.517 nan 8.280 nan 0.000 0.468 177 A N 2.304 125.084 122.820 -0.067 0.000 2.332 177 A HA 0.755 5.075 4.320 -0.000 0.000 0.300 177 A C -2.003 175.545 177.584 -0.060 0.000 1.153 177 A CA -0.582 51.462 52.037 0.013 0.000 0.764 177 A CB 0.073 19.095 19.000 0.036 0.000 1.174 177 A HN 0.702 nan 8.150 nan 0.000 0.467 178 Y N 1.040 121.424 120.300 0.141 0.000 2.393 178 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 178 Y C 0.684 176.669 175.900 0.143 0.000 0.988 178 Y CA -0.746 57.420 58.100 0.111 0.000 1.078 178 Y CB 1.558 40.037 38.460 0.031 0.000 1.203 178 Y HN 0.795 nan 8.280 nan 0.000 0.453 179 R N 1.164 121.828 120.500 0.273 0.000 2.679 179 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 179 R C 1.550 177.983 176.300 0.220 0.000 1.076 179 R CA -0.057 56.165 56.100 0.204 0.000 1.160 179 R CB 0.443 30.829 30.300 0.143 0.000 1.054 179 R HN 0.794 nan 8.270 nan 0.000 0.507 180 R N 1.136 121.767 120.500 0.219 0.000 2.091 180 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 180 R C 0.930 177.274 176.300 0.072 0.000 1.136 180 R CA 2.388 58.610 56.100 0.203 0.000 0.959 180 R CB -0.238 30.198 30.300 0.226 0.000 0.856 180 R HN 0.868 nan 8.270 nan 0.000 0.437 181 D N -0.594 119.852 120.400 0.077 0.000 2.218 181 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 181 D C 1.739 178.068 176.300 0.048 0.000 0.976 181 D CA 0.949 54.981 54.000 0.053 0.000 0.853 181 D CB -0.230 40.605 40.800 0.057 0.000 0.939 181 D HN 0.134 nan 8.370 nan 0.000 0.481 182 V N 0.502 120.458 119.914 0.070 0.000 2.358 182 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 182 V C 2.584 178.693 176.094 0.026 0.000 1.047 182 V CA 1.269 63.621 62.300 0.087 0.000 1.035 182 V CB -0.551 31.372 31.823 0.167 0.000 0.658 182 V HN 0.278 nan 8.190 nan 0.000 0.452 183 L N -0.564 120.600 121.223 -0.099 0.000 2.201 183 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 183 L C 2.622 179.398 176.870 -0.157 0.000 1.105 183 L CA 1.264 55.952 54.840 -0.254 0.000 0.775 183 L CB -0.548 41.217 42.059 -0.491 0.000 0.913 183 L HN 0.389 nan 8.230 nan 0.000 0.440 184 Q N -0.130 119.614 119.800 -0.093 0.000 2.123 184 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 184 Q C 1.442 177.456 176.000 0.023 0.000 0.966 184 Q CA 1.068 56.849 55.803 -0.036 0.000 0.845 184 Q CB -0.010 28.729 28.738 0.001 0.000 0.907 184 Q HN 0.519 nan 8.270 nan 0.000 0.439 185 N N -0.428 118.292 118.700 0.034 0.000 2.336 185 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 185 N C 1.054 176.587 175.510 0.038 0.000 1.113 185 N CA 0.242 53.313 53.050 0.035 0.000 0.858 185 N CB 0.093 38.598 38.487 0.031 0.000 0.970 185 N HN 0.281 nan 8.380 nan 0.000 0.471 186 Y N 2.652 122.909 120.300 -0.071 0.000 2.128 186 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 186 Y C 2.496 178.357 175.900 -0.064 0.000 1.154 186 Y CA 1.939 59.987 58.100 -0.085 0.000 1.149 186 Y CB -0.249 38.116 38.460 -0.157 0.000 0.976 186 Y HN 0.099 nan 8.280 nan 0.000 0.505 187 S N -0.804 114.925 115.700 0.048 0.000 2.500 187 S HA -0.163 4.307 4.470 -0.000 0.000 0.239 187 S C 1.476 176.026 174.600 -0.083 0.000 0.989 187 S CA 0.968 59.160 58.200 -0.012 0.000 0.951 187 S CB -0.269 62.972 63.200 0.068 0.000 0.759 187 S HN 0.508 nan 8.310 nan 0.000 0.523 188 Q N 0.656 120.404 119.800 -0.087 0.000 2.424 188 Q HA 0.353 4.693 4.340 -0.000 0.000 0.204 188 Q C 0.370 176.300 176.000 -0.116 0.000 0.933 188 Q CA 0.103 55.860 55.803 -0.076 0.000 0.929 188 Q CB -0.234 28.480 28.738 -0.041 0.000 1.037 188 Q HN 0.586 nan 8.270 nan 0.000 0.511 189 L N 4.114 125.214 121.223 -0.205 0.000 2.367 189 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 189 L C -1.795 174.960 176.870 -0.191 0.000 1.129 189 L CA -1.368 53.343 54.840 -0.215 0.000 0.839 189 L CB 0.174 42.036 42.059 -0.328 0.000 1.133 189 L HN -0.046 nan 8.230 nan 0.000 0.453 190 P HA 0.182 nan 4.420 nan 0.000 0.279 190 P C -0.846 176.404 177.300 -0.084 0.000 1.252 190 P CA -0.672 62.375 63.100 -0.087 0.000 0.811 190 P CB 0.859 32.527 31.700 -0.053 0.000 1.035 191 E N 0.353 120.517 120.200 -0.061 0.000 2.384 191 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 191 E C 0.453 177.042 176.600 -0.019 0.000 1.012 191 E CA -0.090 56.286 56.400 -0.040 0.000 0.901 191 E CB 0.428 30.115 29.700 -0.021 0.000 0.967 191 E HN 0.453 nan 8.360 nan 0.000 0.435 192 S N 2.999 118.696 115.700 -0.004 0.000 2.687 192 S HA 0.158 4.628 4.470 -0.000 0.000 0.283 192 S C 0.927 175.543 174.600 0.026 0.000 1.170 192 S CA -0.878 57.331 58.200 0.014 0.000 1.008 192 S CB 1.516 64.735 63.200 0.031 0.000 1.026 192 S HN 0.627 nan 8.310 nan 0.000 0.541 193 M N 0.938 120.557 119.600 0.031 0.000 2.132 193 M HA 0.069 4.549 4.480 -0.000 0.000 0.263 193 M C -1.322 175.012 176.300 0.057 0.000 1.065 193 M CA 1.365 56.687 55.300 0.035 0.000 1.122 193 M CB -2.427 30.190 32.600 0.028 0.000 1.365 193 M HN 0.475 nan 8.290 nan 0.000 0.411 194 P HA -0.146 nan 4.420 nan 0.000 0.217 194 P C 1.376 178.741 177.300 0.108 0.000 1.150 194 P CA 1.300 64.479 63.100 0.133 0.000 0.832 194 P CB -0.269 31.561 31.700 0.216 0.000 0.787 195 E N 0.168 120.414 120.200 0.076 0.000 2.051 195 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 195 E C 1.872 178.496 176.600 0.041 0.000 0.991 195 E CA 1.260 57.689 56.400 0.047 0.000 0.799 195 E CB -0.227 29.491 29.700 0.030 0.000 0.748 195 E HN 0.300 nan 8.360 nan 0.000 0.449 196 Q N -0.134 119.689 119.800 0.038 0.000 2.172 196 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 196 Q C 2.127 178.150 176.000 0.039 0.000 0.964 196 Q CA 1.104 56.927 55.803 0.033 0.000 0.855 196 Q CB -0.044 28.709 28.738 0.026 0.000 0.918 196 Q HN 0.310 nan 8.270 nan 0.000 0.444 197 A N 1.553 124.403 122.820 0.049 0.000 1.855 197 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 197 A C 1.897 179.516 177.584 0.058 0.000 1.191 197 A CA 1.194 53.264 52.037 0.054 0.000 0.613 197 A CB -0.244 18.794 19.000 0.065 0.000 0.829 197 A HN 0.210 nan 8.150 nan 0.000 0.442 198 E N -0.758 119.484 120.200 0.069 0.000 2.216 198 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 198 E C 0.223 176.850 176.600 0.045 0.000 0.988 198 E CA 0.750 57.188 56.400 0.064 0.000 0.834 198 E CB 0.048 29.790 29.700 0.070 0.000 0.772 198 E HN 0.405 nan 8.360 nan 0.000 0.479 199 S N -0.099 115.624 115.700 0.039 0.000 3.858 199 S HA -0.157 4.313 4.470 -0.000 0.000 0.356 199 S C -0.365 174.251 174.600 0.026 0.000 1.013 199 S CA 0.086 58.305 58.200 0.032 0.000 1.083 199 S CB -1.452 61.767 63.200 0.033 0.000 0.883 199 S HN 0.212 nan 8.310 nan 0.000 0.475 200 L N 1.508 122.740 121.223 0.016 0.000 2.377 200 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 200 L C 1.159 178.017 176.870 -0.020 0.000 0.991 200 L CA -0.463 54.373 54.840 -0.007 0.000 0.851 200 L CB 1.396 43.432 42.059 -0.038 0.000 1.218 200 L HN 0.340 nan 8.230 nan 0.000 0.420 201 E N 2.145 122.340 120.200 -0.009 0.000 2.160 201 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 201 E C 1.659 178.243 176.600 -0.026 0.000 0.991 201 E CA 1.316 57.716 56.400 -0.001 0.000 0.810 201 E CB 0.380 30.085 29.700 0.008 0.000 0.742 201 E HN 0.718 nan 8.360 nan 0.000 0.466 202 Q N 0.377 120.115 119.800 -0.104 0.000 2.439 202 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 202 Q C 1.918 177.848 176.000 -0.117 0.000 0.978 202 Q CA 0.890 56.591 55.803 -0.171 0.000 0.897 202 Q CB -0.332 28.177 28.738 -0.381 0.000 0.956 202 Q HN 0.424 nan 8.270 nan 0.000 0.483 203 L N 0.422 121.602 121.223 -0.072 0.000 2.376 203 L HA 0.029 4.369 4.340 -0.000 0.000 0.219 203 L C 2.780 179.675 176.870 0.042 0.000 1.133 203 L CA 0.623 55.472 54.840 0.016 0.000 0.816 203 L CB -0.356 41.727 42.059 0.040 0.000 0.933 203 L HN 0.194 nan 8.230 nan 0.000 0.449 204 R N 0.701 121.214 120.500 0.023 0.000 2.115 204 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 204 R C 2.174 178.482 176.300 0.014 0.000 1.111 204 R CA 1.152 57.254 56.100 0.003 0.000 0.976 204 R CB -0.032 30.250 30.300 -0.030 0.000 0.870 204 R HN 0.342 nan 8.270 nan 0.000 0.445 205 L N -0.128 121.131 121.223 0.059 0.000 2.072 205 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 205 L C 2.540 179.459 176.870 0.081 0.000 1.079 205 L CA 1.105 55.997 54.840 0.086 0.000 0.752 205 L CB -0.269 41.867 42.059 0.129 0.000 0.906 205 L HN 0.246 nan 8.230 nan 0.000 0.436 206 M N -0.448 119.210 119.600 0.097 0.000 2.213 206 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 206 M C 1.940 178.296 176.300 0.093 0.000 1.062 206 M CA 1.498 56.869 55.300 0.119 0.000 1.105 206 M CB -0.681 32.026 32.600 0.178 0.000 1.385 206 M HN 0.261 nan 8.290 nan 0.000 0.417 207 N N 1.091 119.836 118.700 0.075 0.000 2.166 207 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 207 N C 1.324 176.854 175.510 0.032 0.000 1.019 207 N CA 1.663 54.744 53.050 0.052 0.000 0.856 207 N CB -0.012 38.496 38.487 0.035 0.000 0.993 207 N HN 0.301 nan 8.380 nan 0.000 0.426 208 A N -1.142 121.694 122.820 0.026 0.000 2.251 208 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 208 A C 1.381 178.982 177.584 0.030 0.000 1.187 208 A CA 0.559 52.606 52.037 0.016 0.000 0.823 208 A CB -0.719 18.280 19.000 -0.000 0.000 0.846 208 A HN 0.474 nan 8.150 nan 0.000 0.486 209 G N -0.675 108.151 108.800 0.043 0.000 2.136 209 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 209 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 209 G C 0.053 174.985 174.900 0.054 0.000 0.989 209 G CA 0.258 45.385 45.100 0.045 0.000 0.682 209 G HN 0.484 nan 8.290 nan 0.000 0.522 210 I N 1.133 121.743 120.570 0.067 0.000 2.337 210 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 210 I C 0.705 176.875 176.117 0.089 0.000 1.046 210 I CA -0.797 60.551 61.300 0.079 0.000 1.324 210 I CB 0.815 38.873 38.000 0.097 0.000 1.409 210 I HN 0.175 nan 8.210 nan 0.000 0.494 211 N N 7.463 126.209 118.700 0.078 0.000 2.492 211 N HA 0.287 5.027 4.740 -0.000 0.000 0.260 211 N C -0.933 174.631 175.510 0.090 0.000 1.215 211 N CA 0.309 53.404 53.050 0.074 0.000 0.923 211 N CB 0.603 39.121 38.487 0.052 0.000 1.092 211 N HN 0.419 nan 8.380 nan 0.000 0.448 212 I N 2.490 123.120 120.570 0.099 0.000 2.439 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 212 I C 0.150 176.306 176.117 0.064 0.000 1.023 212 I CA -0.797 60.575 61.300 0.121 0.000 1.100 212 I CB 1.495 39.625 38.000 0.217 0.000 1.238 212 I HN 0.441 nan 8.210 nan 0.000 0.445 213 R N 3.972 124.483 120.500 0.019 0.000 2.357 213 R HA 0.512 4.852 4.340 -0.000 0.000 0.296 213 R C -0.815 175.386 176.300 -0.165 0.000 1.052 213 R CA -0.011 56.010 56.100 -0.130 0.000 0.988 213 R CB 1.095 31.275 30.300 -0.199 0.000 1.025 213 R HN 0.510 nan 8.270 nan 0.000 0.469 214 T N 5.300 119.685 114.554 -0.282 0.000 2.791 214 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 214 T C -0.928 173.591 174.700 -0.303 0.000 0.999 214 T CA -0.337 61.666 62.100 -0.161 0.000 0.952 214 T CB 0.242 69.066 68.868 -0.073 0.000 0.938 214 T HN 0.310 nan 8.240 nan 0.000 0.444 215 F N 1.865 121.828 119.950 0.022 0.000 2.394 215 F HA 0.378 4.905 4.527 -0.000 0.000 0.340 215 F C 1.020 176.833 175.800 0.021 0.000 1.105 215 F CA -0.994 57.014 58.000 0.014 0.000 1.124 215 F CB 0.959 39.965 39.000 0.009 0.000 1.145 215 F HN 0.454 nan 8.300 nan 0.000 0.505 216 E N 3.160 123.462 120.200 0.171 0.000 2.227 216 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 216 E C -0.997 175.676 176.600 0.122 0.000 1.015 216 E CA -0.565 55.908 56.400 0.121 0.000 0.823 216 E CB 1.146 30.890 29.700 0.073 0.000 1.081 216 E HN 0.545 nan 8.360 nan 0.000 0.396 217 V N 0.599 120.582 119.914 0.116 0.000 3.164 217 V HA 0.867 4.987 4.120 -0.000 0.000 0.313 217 V C 0.003 176.137 176.094 0.067 0.000 1.188 217 V CA -0.836 61.509 62.300 0.076 0.000 1.058 217 V CB 1.053 32.907 31.823 0.052 0.000 1.110 217 V HN 0.778 nan 8.190 nan 0.000 0.453 218 A N 0.488 123.313 122.820 0.008 0.000 2.346 218 A HA 0.769 5.089 4.320 -0.000 0.000 0.252 218 A C 0.842 178.327 177.584 -0.165 0.000 1.089 218 A CA 0.051 52.067 52.037 -0.036 0.000 0.797 218 A CB -0.176 18.797 19.000 -0.044 0.000 1.047 218 A HN 2.385 nan 8.150 nan 0.000 0.494 219 A N 1.157 123.813 122.820 -0.273 0.000 2.566 219 A HA 0.450 4.770 4.320 -0.000 0.000 0.245 219 A C 0.989 178.284 177.584 -0.481 0.000 1.056 219 A CA 0.687 52.311 52.037 -0.688 0.000 0.757 219 A CB -0.916 17.866 19.000 -0.364 0.000 0.979 219 A HN 1.554 nan 8.150 nan 0.000 0.508 220 T N 1.394 115.607 114.554 -0.567 0.000 2.882 220 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 220 T C 0.787 175.395 174.700 -0.153 0.000 1.014 220 T CA -0.129 61.833 62.100 -0.231 0.000 1.049 220 T CB 1.188 69.987 68.868 -0.116 0.000 1.001 220 T HN 1.226 nan 8.240 nan 0.000 0.525 221 G N 1.744 110.487 108.800 -0.095 0.000 2.664 221 G HA2 0.453 4.413 3.960 -0.000 0.000 0.242 221 G HA3 0.453 4.413 3.960 -0.000 0.000 0.242 221 G C -2.126 172.744 174.900 -0.050 0.000 1.225 221 G CA -1.206 43.852 45.100 -0.069 0.000 0.849 221 G HN 0.805 nan 8.290 nan 0.000 0.581 222 P HA 0.192 nan 4.420 nan 0.000 0.271 222 P C 0.615 177.900 177.300 -0.026 0.000 1.220 222 P CA 0.018 63.102 63.100 -0.026 0.000 0.768 222 P CB 1.068 32.753 31.700 -0.026 0.000 0.848 223 G N 1.883 110.674 108.800 -0.015 0.000 2.588 223 G HA2 0.405 4.365 3.960 -0.000 0.000 0.278 223 G HA3 0.405 4.365 3.960 -0.000 0.000 0.278 223 G C -0.817 174.074 174.900 -0.016 0.000 1.307 223 G CA -0.496 44.596 45.100 -0.014 0.000 1.016 223 G HN 0.396 nan 8.290 nan 0.000 0.503 224 V N 0.417 120.323 119.914 -0.013 0.000 2.376 224 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 224 V C -0.427 175.661 176.094 -0.010 0.000 1.015 224 V CA -0.223 62.068 62.300 -0.015 0.000 0.834 224 V CB 1.532 33.343 31.823 -0.020 0.000 1.001 224 V HN 0.823 nan 8.190 nan 0.000 0.428 225 D N 1.480 121.875 120.400 -0.009 0.000 2.204 225 D HA 0.090 4.730 4.640 -0.000 0.000 0.337 225 D C 0.645 176.941 176.300 -0.007 0.000 1.054 225 D CA 0.551 54.548 54.000 -0.006 0.000 0.869 225 D CB 1.175 41.975 40.800 0.000 0.000 1.548 225 D HN 0.572 nan 8.370 nan 0.000 0.530 226 T N 0.769 115.318 114.554 -0.008 0.000 2.829 226 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 226 T C -2.105 172.589 174.700 -0.010 0.000 0.999 226 T CA -2.066 60.029 62.100 -0.007 0.000 0.983 226 T CB 2.070 70.935 68.868 -0.005 0.000 0.968 226 T HN -0.261 nan 8.240 nan 0.000 0.446 227 P HA 0.001 nan 4.420 nan 0.000 0.223 227 P C 1.150 178.443 177.300 -0.011 0.000 1.144 227 P CA 0.708 63.802 63.100 -0.011 0.000 0.783 227 P CB 0.048 31.743 31.700 -0.008 0.000 0.771 228 A N -0.360 122.454 122.820 -0.010 0.000 1.874 228 A HA -0.073 4.246 4.320 -0.000 0.000 0.214 228 A C 2.430 180.006 177.584 -0.013 0.000 1.189 228 A CA 1.204 53.235 52.037 -0.010 0.000 0.615 228 A CB -1.413 17.583 19.000 -0.008 0.000 0.830 228 A HN 0.232 nan 8.150 nan 0.000 0.443 229 C N -0.843 118.449 119.300 -0.013 0.000 2.448 229 C HA 0.032 4.492 4.460 -0.000 0.000 0.280 229 C C 2.490 177.466 174.990 -0.023 0.000 1.398 229 C CA 0.921 59.929 59.018 -0.017 0.000 1.774 229 C CB -1.259 26.473 27.740 -0.014 0.000 1.888 229 C HN 0.667 nan 8.230 nan 0.000 0.519 230 L N 1.538 122.748 121.223 -0.022 0.000 2.056 230 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 230 L C 2.408 179.261 176.870 -0.029 0.000 1.078 230 L CA 2.076 56.901 54.840 -0.027 0.000 0.749 230 L CB -0.803 41.243 42.059 -0.022 0.000 0.901 230 L HN 0.210 nan 8.230 nan 0.000 0.433 231 E N 0.006 120.192 120.200 -0.023 0.000 2.150 231 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 231 E C 2.130 178.714 176.600 -0.026 0.000 0.985 231 E CA 1.091 57.478 56.400 -0.022 0.000 0.814 231 E CB -0.214 29.477 29.700 -0.016 0.000 0.752 231 E HN 0.576 nan 8.360 nan 0.000 0.466 232 K N 0.833 121.217 120.400 -0.026 0.000 2.062 232 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 232 K C 2.099 178.675 176.600 -0.039 0.000 1.051 232 K CA 0.747 57.017 56.287 -0.029 0.000 0.941 232 K CB 0.175 32.660 32.500 -0.025 0.000 0.719 232 K HN -0.098 nan 8.250 nan 0.000 0.440 233 V N 1.406 121.292 119.914 -0.046 0.000 2.358 233 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 233 V C 2.334 178.382 176.094 -0.077 0.000 1.047 233 V CA 1.700 63.961 62.300 -0.065 0.000 1.035 233 V CB -0.490 31.290 31.823 -0.072 0.000 0.658 233 V HN 0.331 nan 8.190 nan 0.000 0.452 234 R N 0.111 120.573 120.500 -0.064 0.000 2.083 234 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 234 R C 2.412 178.682 176.300 -0.049 0.000 1.137 234 R CA 1.694 57.758 56.100 -0.060 0.000 0.951 234 R CB -0.606 29.671 30.300 -0.039 0.000 0.851 234 R HN 0.544 nan 8.270 nan 0.000 0.434 235 A N 0.653 123.450 122.820 -0.039 0.000 1.929 235 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 235 A C 1.989 179.552 177.584 -0.036 0.000 1.176 235 A CA 0.881 52.899 52.037 -0.031 0.000 0.628 235 A CB -0.264 18.721 19.000 -0.025 0.000 0.816 235 A HN 0.120 nan 8.150 nan 0.000 0.444 236 L N -1.549 119.648 121.223 -0.043 0.000 2.093 236 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 236 L C 2.450 179.288 176.870 -0.053 0.000 1.085 236 L CA 2.037 56.849 54.840 -0.046 0.000 0.755 236 L CB -0.685 41.344 42.059 -0.049 0.000 0.904 236 L HN 0.455 nan 8.230 nan 0.000 0.435 237 M N -1.339 118.218 119.600 -0.072 0.000 2.156 237 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 237 M C 2.173 178.443 176.300 -0.051 0.000 1.067 237 M CA 1.721 56.969 55.300 -0.087 0.000 1.131 237 M CB -0.323 32.183 32.600 -0.157 0.000 1.368 237 M HN 0.188 nan 8.290 nan 0.000 0.416 238 A N -0.764 122.032 122.820 -0.040 0.000 1.930 238 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 238 A C 2.144 179.717 177.584 -0.019 0.000 1.175 238 A CA 1.603 53.627 52.037 -0.022 0.000 0.627 238 A CB -0.857 18.131 19.000 -0.019 0.000 0.815 238 A HN 0.604 nan 8.150 nan 0.000 0.443 239 Q N -0.132 119.654 119.800 -0.023 0.000 2.224 239 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 239 Q C 1.827 177.815 176.000 -0.019 0.000 0.970 239 Q CA 1.817 57.608 55.803 -0.020 0.000 0.865 239 Q CB -0.120 28.605 28.738 -0.022 0.000 0.922 239 Q HN 0.837 nan 8.270 nan 0.000 0.445 240 E N -0.277 119.909 120.200 -0.023 0.000 2.112 240 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 240 E C 2.222 178.815 176.600 -0.012 0.000 0.979 240 E CA 0.342 56.730 56.400 -0.020 0.000 0.814 240 E CB 0.077 29.761 29.700 -0.026 0.000 0.762 240 E HN 0.340 nan 8.360 nan 0.000 0.460 241 L N 0.363 121.581 121.223 -0.008 0.000 2.017 241 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 241 L C 2.628 179.496 176.870 -0.004 0.000 1.073 241 L CA 1.204 56.042 54.840 -0.002 0.000 0.745 241 L CB -0.481 41.580 42.059 0.004 0.000 0.894 241 L HN 0.194 nan 8.230 nan 0.000 0.432 242 A N -0.575 122.242 122.820 -0.006 0.000 2.067 242 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 242 A C 2.239 179.819 177.584 -0.007 0.000 1.158 242 A CA 1.574 53.607 52.037 -0.006 0.000 0.661 242 A CB -0.431 18.565 19.000 -0.007 0.000 0.801 242 A HN 0.502 nan 8.150 nan 0.000 0.452 243 E N 0.248 120.443 120.200 -0.008 0.000 2.158 243 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 243 E C -0.129 176.466 176.600 -0.008 0.000 0.982 243 E CA 0.595 56.989 56.400 -0.009 0.000 0.823 243 E CB -0.019 29.674 29.700 -0.012 0.000 0.766 243 E HN 0.521 nan 8.360 nan 0.000 0.468 244 N N 0.978 119.674 118.700 -0.007 0.000 3.170 244 N HA 0.230 4.970 4.740 -0.000 0.000 0.305 244 N C -0.926 174.581 175.510 -0.005 0.000 1.499 244 N CA 0.058 53.105 53.050 -0.006 0.000 1.110 244 N CB 1.320 39.804 38.487 -0.005 0.000 1.390 244 N HN 0.090 nan 8.380 nan 0.000 0.508 245 A N 0.000 122.817 122.820 -0.005 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 245 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486