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 1rwt_1_B DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.494 174.600 -0.177 0.000 1.055 14 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 14 S CB 0.000 63.245 63.200 0.075 0.000 0.593 15 P HA 0.227 nan 4.420 nan 0.000 0.245 15 P C 0.195 177.074 177.300 -0.701 0.000 1.206 15 P CA 0.492 63.194 63.100 -0.665 0.000 0.781 15 P CB -0.264 30.857 31.700 -0.965 0.000 0.994 16 W N -1.394 119.832 121.300 -0.124 0.000 3.211 16 W HA 0.234 4.894 4.660 -0.000 0.000 0.292 16 W C 0.362 176.575 176.519 -0.509 0.000 1.268 16 W CA -0.528 56.618 57.345 -0.332 0.000 1.702 16 W CB 0.018 29.283 29.460 -0.325 0.000 1.092 16 W HN -0.174 nan 8.180 nan 0.000 0.643 17 Y N 0.064 120.396 120.300 0.054 0.000 2.638 17 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 17 Y C 0.909 176.791 175.900 -0.030 0.000 1.084 17 Y CA -0.871 57.238 58.100 0.015 0.000 1.068 17 Y CB 1.125 39.590 38.460 0.009 0.000 1.294 17 Y HN -0.050 nan 8.280 nan 0.000 0.480 18 G N 0.974 109.873 108.800 0.165 0.000 2.828 18 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.463 18 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.463 18 G C -2.071 172.845 174.900 0.026 0.000 1.394 18 G CA -0.462 44.677 45.100 0.064 0.000 0.862 18 G HN 0.535 nan 8.290 nan 0.000 0.540 19 P HA 0.040 nan 4.420 nan 0.000 0.225 19 P C 0.425 177.713 177.300 -0.020 0.000 1.148 19 P CA 1.667 64.765 63.100 -0.003 0.000 0.779 19 P CB 0.157 31.854 31.700 -0.005 0.000 0.780 20 D N -0.444 119.936 120.400 -0.033 0.000 2.402 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.216 20 D C 1.028 177.272 176.300 -0.093 0.000 1.128 20 D CA -0.125 53.840 54.000 -0.058 0.000 0.833 20 D CB 0.323 41.086 40.800 -0.062 0.000 0.971 20 D HN 0.402 nan 8.370 nan 0.000 0.503 21 R N 0.600 121.046 120.500 -0.090 0.000 2.827 21 R HA 0.227 4.567 4.340 -0.000 0.000 0.269 21 R C 0.691 176.892 176.300 -0.164 0.000 1.048 21 R CA -0.520 55.488 56.100 -0.154 0.000 1.173 21 R CB 0.236 30.462 30.300 -0.122 0.000 1.070 21 R HN -0.174 nan 8.270 nan 0.000 0.498 22 V N -1.329 118.436 119.914 -0.248 0.000 2.811 22 V HA 0.325 4.445 4.120 -0.000 0.000 0.302 22 V C -0.188 175.862 176.094 -0.073 0.000 1.063 22 V CA -0.661 61.542 62.300 -0.163 0.000 1.088 22 V CB 0.819 32.543 31.823 -0.165 0.000 0.982 22 V HN 0.654 nan 8.190 nan 0.000 0.485 23 K N 2.400 122.869 120.400 0.117 0.000 2.295 23 K HA 0.323 4.642 4.320 -0.000 0.000 0.239 23 K C 0.401 177.251 176.600 0.416 0.000 0.991 23 K CA -0.405 56.055 56.287 0.289 0.000 0.845 23 K CB 1.644 34.250 32.500 0.177 0.000 1.197 23 K HN 0.904 nan 8.250 nan 0.000 0.441 24 Y N -0.517 119.933 120.300 0.249 0.000 2.483 24 Y HA 0.042 4.591 4.550 -0.000 0.000 0.291 24 Y C 0.808 176.652 175.900 -0.093 0.000 1.143 24 Y CA 1.060 59.161 58.100 0.002 0.000 1.289 24 Y CB -0.102 38.258 38.460 -0.167 0.000 0.983 24 Y HN 0.319 nan 8.280 nan 0.000 0.556 25 L N 0.749 121.608 121.223 -0.605 0.000 2.910 25 L HA 0.401 4.741 4.340 -0.000 0.000 0.252 25 L C 1.629 178.436 176.870 -0.105 0.000 1.195 25 L CA 0.064 54.600 54.840 -0.506 0.000 1.003 25 L CB -0.057 41.634 42.059 -0.613 0.000 1.328 25 L HN 0.601 nan 8.230 nan 0.000 0.540 26 G N 1.833 110.609 108.800 -0.040 0.000 2.660 26 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.321 26 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.321 26 G C -1.370 173.518 174.900 -0.021 0.000 1.246 26 G CA 0.549 45.657 45.100 0.013 0.000 1.000 26 G HN 0.278 nan 8.290 nan 0.000 0.550 27 P HA 0.100 nan 4.420 nan 0.000 0.218 27 P C 1.386 178.453 177.300 -0.388 0.000 1.149 27 P CA 1.537 64.469 63.100 -0.281 0.000 0.817 27 P CB -0.173 31.252 31.700 -0.459 0.000 0.785 28 F N -1.529 118.363 119.950 -0.097 0.000 2.732 28 F HA 0.173 4.699 4.527 -0.000 0.000 0.303 28 F C 1.951 177.681 175.800 -0.117 0.000 1.110 28 F CA 0.170 58.111 58.000 -0.100 0.000 1.355 28 F CB -0.965 37.966 39.000 -0.114 0.000 1.081 28 F HN -0.211 nan 8.300 nan 0.000 0.565 29 S N 0.282 115.990 115.700 0.015 0.000 2.440 29 S HA -0.004 4.466 4.470 -0.000 0.000 0.240 29 S C 1.898 176.521 174.600 0.038 0.000 1.014 29 S CA 0.756 58.948 58.200 -0.014 0.000 0.980 29 S CB -0.929 62.279 63.200 0.012 0.000 0.775 29 S HN 0.687 nan 8.310 nan 0.000 0.499 30 G N 1.480 110.294 108.800 0.024 0.000 2.578 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.284 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.284 30 G C -0.261 174.657 174.900 0.030 0.000 1.283 30 G CA 0.142 45.257 45.100 0.027 0.000 0.944 30 G HN 0.481 nan 8.290 nan 0.000 0.558 31 E N 0.368 120.586 120.200 0.030 0.000 2.338 31 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 31 E C 0.887 177.507 176.600 0.032 0.000 1.029 31 E CA 0.248 56.661 56.400 0.022 0.000 0.872 31 E CB 0.480 30.189 29.700 0.014 0.000 1.015 31 E HN 0.797 nan 8.360 nan 0.000 0.417 32 S N 3.672 119.382 115.700 0.017 0.000 2.687 32 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 32 S C -2.436 172.112 174.600 -0.086 0.000 1.170 32 S CA -1.452 56.748 58.200 0.001 0.000 1.008 32 S CB 1.167 64.377 63.200 0.017 0.000 1.026 32 S HN 0.331 nan 8.310 nan 0.000 0.541 33 P HA 0.062 nan 4.420 nan 0.000 0.263 33 P C 0.894 177.973 177.300 -0.369 0.000 1.175 33 P CA 0.055 62.904 63.100 -0.417 0.000 0.761 33 P CB 0.450 31.606 31.700 -0.907 0.000 0.794 34 S N 2.175 117.741 115.700 -0.224 0.000 2.419 34 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 34 S C 1.551 176.134 174.600 -0.028 0.000 1.016 34 S CA 1.192 59.351 58.200 -0.068 0.000 0.974 34 S CB -1.269 61.950 63.200 0.032 0.000 0.786 34 S HN 0.610 nan 8.310 nan 0.000 0.492 35 Y N 0.519 120.817 120.300 -0.005 0.000 2.490 35 Y HA 0.560 5.110 4.550 -0.000 0.000 0.281 35 Y C 0.551 176.454 175.900 0.006 0.000 1.174 35 Y CA -0.790 57.310 58.100 -0.000 0.000 1.295 35 Y CB -0.337 38.093 38.460 -0.051 0.000 1.062 35 Y HN 0.119 nan 8.280 nan 0.000 0.522 36 L N 2.627 123.719 121.223 -0.217 0.000 2.321 36 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 36 L C 0.578 177.465 176.870 0.029 0.000 1.050 36 L CA -0.181 54.623 54.840 -0.060 0.000 0.893 36 L CB 0.907 42.854 42.059 -0.187 0.000 1.272 36 L HN 0.316 nan 8.230 nan 0.000 0.435 37 T N -2.809 111.817 114.554 0.120 0.000 3.145 37 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 37 T C 1.151 175.901 174.700 0.084 0.000 1.039 37 T CA 0.246 62.396 62.100 0.083 0.000 0.928 37 T CB 0.444 69.361 68.868 0.081 0.000 1.029 37 T HN 0.728 nan 8.240 nan 0.000 0.554 38 G N 1.690 110.562 108.800 0.120 0.000 2.182 38 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 38 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 38 G C 0.323 175.314 174.900 0.152 0.000 1.042 38 G CA 0.422 45.593 45.100 0.118 0.000 0.775 38 G HN 0.645 nan 8.290 nan 0.000 0.501 39 E N -1.272 118.967 120.200 0.065 0.000 2.251 39 E HA 0.301 4.650 4.350 -0.000 0.000 0.194 39 E C 0.349 176.788 176.600 -0.270 0.000 0.964 39 E CA -0.086 56.195 56.400 -0.198 0.000 0.868 39 E CB 0.202 29.580 29.700 -0.536 0.000 0.828 39 E HN 0.428 nan 8.360 nan 0.000 0.481 40 F N 1.196 121.295 119.950 0.248 0.000 2.470 40 F HA 0.440 4.966 4.527 -0.000 0.000 0.329 40 F C -2.106 173.770 175.800 0.128 0.000 1.072 40 F CA -3.051 55.068 58.000 0.198 0.000 0.989 40 F CB 0.729 39.781 39.000 0.087 0.000 1.193 40 F HN -0.153 nan 8.300 nan 0.000 0.481 41 P HA 0.181 nan 4.420 nan 0.000 0.266 41 P C 0.570 177.915 177.300 0.074 0.000 1.195 41 P CA 0.730 63.847 63.100 0.030 0.000 0.768 41 P CB 0.520 32.267 31.700 0.080 0.000 0.838 42 G N 1.426 110.236 108.800 0.017 0.000 2.162 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 42 G C 0.146 175.241 174.900 0.325 0.000 0.976 42 G CA 0.049 45.268 45.100 0.198 0.000 0.655 42 G HN 0.681 nan 8.290 nan 0.000 0.533 43 D N -0.082 120.437 120.400 0.199 0.000 2.359 43 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 43 D C 0.419 176.835 176.300 0.194 0.000 1.264 43 D CA -0.276 53.864 54.000 0.235 0.000 0.911 43 D CB -0.023 40.905 40.800 0.213 0.000 1.056 43 D HN 0.299 nan 8.370 nan 0.000 0.499 44 Y N 1.237 121.632 120.300 0.159 0.000 2.584 44 Y HA 0.268 4.818 4.550 -0.000 0.000 0.254 44 Y C 1.795 177.823 175.900 0.212 0.000 1.177 44 Y CA 0.022 58.236 58.100 0.191 0.000 1.216 44 Y CB 0.686 39.289 38.460 0.240 0.000 1.172 44 Y HN 0.625 nan 8.280 nan 0.000 0.529 45 G N -0.173 108.787 108.800 0.268 0.000 2.160 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 45 G C -0.403 174.579 174.900 0.135 0.000 1.022 45 G CA 0.033 45.235 45.100 0.170 0.000 0.741 45 G HN 0.335 nan 8.290 nan 0.000 0.508 46 W N 1.179 122.344 121.300 -0.225 0.000 2.294 46 W HA 0.680 5.340 4.660 -0.000 0.000 0.314 46 W C -0.513 175.807 176.519 -0.331 0.000 1.044 46 W CA -1.473 55.519 57.345 -0.589 0.000 1.284 46 W CB 1.266 30.140 29.460 -0.976 0.000 1.231 46 W HN 0.091 nan 8.180 nan 0.000 0.419 47 D N 3.351 123.655 120.400 -0.160 0.000 3.784 47 D HA -0.048 4.592 4.640 -0.000 0.000 0.261 47 D C 1.205 177.466 176.300 -0.065 0.000 1.391 47 D CA 0.538 54.396 54.000 -0.237 0.000 0.797 47 D CB -0.287 40.449 40.800 -0.107 0.000 1.391 47 D HN 0.271 nan 8.370 nan 0.000 0.734 48 T N -2.367 112.201 114.554 0.023 0.000 2.977 48 T HA -0.022 4.328 4.350 -0.000 0.000 0.271 48 T C 1.604 176.334 174.700 0.050 0.000 1.105 48 T CA 0.981 63.151 62.100 0.118 0.000 1.116 48 T CB 0.116 69.142 68.868 0.264 0.000 0.878 48 T HN 0.213 nan 8.240 nan 0.000 0.509 49 A N 0.725 123.531 122.820 -0.024 0.000 2.308 49 A HA 0.630 4.950 4.320 -0.000 0.000 0.217 49 A C 1.913 179.482 177.584 -0.025 0.000 1.216 49 A CA 0.315 52.334 52.037 -0.029 0.000 0.864 49 A CB -0.879 18.077 19.000 -0.072 0.000 0.902 49 A HN 1.110 nan 8.150 nan 0.000 0.499 50 G N -0.064 108.739 108.800 0.005 0.000 2.321 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 50 G C 0.691 175.551 174.900 -0.068 0.000 1.018 50 G CA 0.698 45.819 45.100 0.035 0.000 0.855 50 G HN 0.496 nan 8.290 nan 0.000 0.507 51 L N -0.653 120.513 121.223 -0.095 0.000 2.376 51 L HA 0.079 4.419 4.340 -0.000 0.000 0.219 51 L C 2.188 178.970 176.870 -0.147 0.000 1.133 51 L CA 1.405 56.174 54.840 -0.118 0.000 0.816 51 L CB 0.092 42.075 42.059 -0.126 0.000 0.933 51 L HN 0.304 nan 8.230 nan 0.000 0.449 52 S N -0.733 114.848 115.700 -0.198 0.000 2.602 52 S HA 0.276 4.746 4.470 -0.000 0.000 0.240 52 S C 1.808 176.003 174.600 -0.674 0.000 0.992 52 S CA 0.292 58.324 58.200 -0.281 0.000 0.971 52 S CB 0.717 63.745 63.200 -0.287 0.000 0.855 52 S HN 0.336 nan 8.310 nan 0.000 0.481 53 A N 1.930 124.228 122.820 -0.869 0.000 1.958 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 53 A C 1.188 178.329 177.584 -0.739 0.000 1.178 53 A CA 1.305 52.519 52.037 -1.371 0.000 0.642 53 A CB -0.313 18.312 19.000 -0.625 0.000 0.816 53 A HN 0.497 nan 8.150 nan 0.000 0.453 54 D N -0.461 119.716 120.400 -0.370 0.000 2.317 54 D HA 0.146 4.786 4.640 -0.000 0.000 0.252 54 D C -1.560 174.699 176.300 -0.068 0.000 1.174 54 D CA -1.750 52.148 54.000 -0.171 0.000 0.866 54 D CB 1.278 42.015 40.800 -0.105 0.000 1.127 54 D HN 0.103 nan 8.370 nan 0.000 0.467 55 P HA -0.162 nan 4.420 nan 0.000 0.219 55 P C 0.994 178.348 177.300 0.089 0.000 1.146 55 P CA 0.891 64.076 63.100 0.142 0.000 0.808 55 P CB 0.573 32.357 31.700 0.139 0.000 0.779 56 E N 0.078 120.297 120.200 0.032 0.000 2.072 56 E HA -0.093 4.256 4.350 -0.000 0.000 0.190 56 E C 1.928 178.525 176.600 -0.005 0.000 0.982 56 E CA 1.688 58.090 56.400 0.004 0.000 0.803 56 E CB -1.057 28.640 29.700 -0.004 0.000 0.755 56 E HN 0.083 nan 8.360 nan 0.000 0.453 57 T N 0.651 115.207 114.554 0.003 0.000 2.857 57 T HA -0.063 4.286 4.350 -0.000 0.000 0.266 57 T C 1.316 176.046 174.700 0.050 0.000 1.048 57 T CA 0.857 62.956 62.100 -0.002 0.000 1.139 57 T CB -0.446 68.405 68.868 -0.028 0.000 0.874 57 T HN 0.194 nan 8.240 nan 0.000 0.455 58 F N 2.926 122.802 119.950 -0.124 0.000 2.120 58 F HA -0.075 4.451 4.527 -0.000 0.000 0.300 58 F C 2.408 178.106 175.800 -0.170 0.000 1.095 58 F CA 0.758 58.680 58.000 -0.131 0.000 1.249 58 F CB -1.165 37.774 39.000 -0.101 0.000 0.995 58 F HN 0.163 nan 8.300 nan 0.000 0.480 59 A N 0.875 123.563 122.820 -0.219 0.000 1.865 59 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 59 A C 2.331 179.777 177.584 -0.229 0.000 1.191 59 A CA 1.831 53.651 52.037 -0.362 0.000 0.623 59 A CB -0.663 18.206 19.000 -0.218 0.000 0.826 59 A HN 0.312 nan 8.150 nan 0.000 0.444 60 K N 0.090 120.419 120.400 -0.118 0.000 2.063 60 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 60 K C 1.640 178.193 176.600 -0.077 0.000 1.048 60 K CA 1.427 57.665 56.287 -0.082 0.000 0.928 60 K CB -0.624 31.846 32.500 -0.050 0.000 0.713 60 K HN 0.457 nan 8.250 nan 0.000 0.442 61 N N 1.011 119.678 118.700 -0.056 0.000 2.223 61 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 61 N C 1.818 177.285 175.510 -0.071 0.000 1.016 61 N CA 0.796 53.819 53.050 -0.045 0.000 0.863 61 N CB -0.121 38.371 38.487 0.008 0.000 0.983 61 N HN 0.246 nan 8.380 nan 0.000 0.429 62 R N 1.030 121.445 120.500 -0.141 0.000 2.096 62 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 62 R C 1.854 178.069 176.300 -0.141 0.000 1.127 62 R CA 0.924 56.910 56.100 -0.190 0.000 0.968 62 R CB -0.098 29.944 30.300 -0.430 0.000 0.861 62 R HN 0.433 nan 8.270 nan 0.000 0.440 63 E N 0.738 120.854 120.200 -0.139 0.000 2.047 63 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 63 E C 2.155 178.733 176.600 -0.038 0.000 0.987 63 E CA 0.944 57.281 56.400 -0.105 0.000 0.799 63 E CB -0.121 29.523 29.700 -0.094 0.000 0.752 63 E HN 0.241 nan 8.360 nan 0.000 0.449 64 L N 1.027 122.239 121.223 -0.018 0.000 2.013 64 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 64 L C 2.677 179.589 176.870 0.069 0.000 1.073 64 L CA 1.471 56.340 54.840 0.049 0.000 0.753 64 L CB -0.370 41.671 42.059 -0.031 0.000 0.890 64 L HN 0.209 nan 8.230 nan 0.000 0.432 65 E N -0.198 119.987 120.200 -0.025 0.000 2.031 65 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 65 E C 2.243 178.869 176.600 0.043 0.000 0.994 65 E CA 1.576 57.965 56.400 -0.019 0.000 0.800 65 E CB 0.090 29.767 29.700 -0.038 0.000 0.752 65 E HN 0.237 nan 8.360 nan 0.000 0.447 66 V N 1.642 121.560 119.914 0.007 0.000 2.343 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 66 V C 2.399 178.501 176.094 0.014 0.000 1.051 66 V CA 1.189 63.483 62.300 -0.010 0.000 1.036 66 V CB -0.369 31.397 31.823 -0.095 0.000 0.654 66 V HN 0.382 nan 8.190 nan 0.000 0.451 67 I N -0.245 120.352 120.570 0.045 0.000 2.179 67 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 67 I C 2.416 178.666 176.117 0.221 0.000 1.088 67 I CA 1.953 63.310 61.300 0.096 0.000 1.357 67 I CB -1.423 36.654 38.000 0.128 0.000 1.051 67 I HN 0.382 nan 8.210 nan 0.000 0.409 68 H N -0.238 118.907 119.070 0.126 0.000 2.353 68 H HA -0.139 4.416 4.556 -0.000 0.000 0.300 68 H C 2.532 177.933 175.328 0.122 0.000 1.090 68 H CA 1.939 58.077 56.048 0.150 0.000 1.327 68 H CB -0.438 29.365 29.762 0.069 0.000 1.383 68 H HN 0.277 nan 8.280 nan 0.000 0.508 69 C N 0.273 119.680 119.300 0.178 0.000 2.388 69 C HA -0.205 4.254 4.460 -0.000 0.000 0.277 69 C C 2.726 177.743 174.990 0.046 0.000 1.210 69 C CA 1.358 60.427 59.018 0.086 0.000 1.743 69 C CB -0.744 27.022 27.740 0.044 0.000 2.047 69 C HN 0.586 nan 8.230 nan 0.000 0.458 70 R N -1.317 119.181 120.500 -0.003 0.000 2.105 70 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 70 R C 2.077 178.296 176.300 -0.134 0.000 1.135 70 R CA 1.970 58.005 56.100 -0.108 0.000 0.967 70 R CB -0.333 29.841 30.300 -0.211 0.000 0.861 70 R HN 0.685 nan 8.270 nan 0.000 0.442 71 W N 0.227 121.499 121.300 -0.047 0.000 2.418 71 W HA -0.039 4.621 4.660 -0.000 0.000 0.292 71 W C 2.487 178.975 176.519 -0.052 0.000 1.213 71 W CA 0.911 58.222 57.345 -0.058 0.000 1.283 71 W CB -0.145 29.256 29.460 -0.100 0.000 1.119 71 W HN 0.149 nan 8.180 nan 0.000 0.542 72 A N -0.365 122.562 122.820 0.179 0.000 1.969 72 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 72 A C 1.880 179.459 177.584 -0.008 0.000 1.169 72 A CA 1.493 53.564 52.037 0.057 0.000 0.635 72 A CB -0.662 18.358 19.000 0.033 0.000 0.810 72 A HN 0.255 nan 8.150 nan 0.000 0.445 73 M N -0.765 118.833 119.600 -0.003 0.000 2.132 73 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 73 M C 2.087 178.373 176.300 -0.023 0.000 1.065 73 M CA 1.248 56.531 55.300 -0.028 0.000 1.122 73 M CB -0.423 32.158 32.600 -0.031 0.000 1.365 73 M HN 0.375 nan 8.290 nan 0.000 0.411 74 L N -0.587 120.625 121.223 -0.018 0.000 2.046 74 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 74 L C 2.685 179.579 176.870 0.041 0.000 1.077 74 L CA 1.383 56.219 54.840 -0.007 0.000 0.747 74 L CB -1.264 40.772 42.059 -0.038 0.000 0.896 74 L HN 0.398 nan 8.230 nan 0.000 0.432 75 G N -0.421 108.421 108.800 0.070 0.000 2.421 75 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 75 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 75 G C 1.777 176.665 174.900 -0.020 0.000 1.171 75 G CA 0.869 45.997 45.100 0.047 0.000 0.775 75 G HN 0.464 nan 8.290 nan 0.000 0.543 76 A N 0.582 123.354 122.820 -0.081 0.000 1.865 76 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 76 A C 2.393 180.013 177.584 0.060 0.000 1.191 76 A CA 1.912 53.884 52.037 -0.109 0.000 0.623 76 A CB -0.635 18.257 19.000 -0.180 0.000 0.826 76 A HN 0.522 nan 8.150 nan 0.000 0.444 77 L N 0.123 121.373 121.223 0.045 0.000 2.046 77 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 77 L C 2.370 179.313 176.870 0.121 0.000 1.077 77 L CA 2.428 57.319 54.840 0.085 0.000 0.747 77 L CB -1.154 40.921 42.059 0.026 0.000 0.896 77 L HN 0.304 nan 8.230 nan 0.000 0.432 78 G N -1.410 107.443 108.800 0.089 0.000 2.422 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 78 G C 1.577 176.561 174.900 0.140 0.000 1.146 78 G CA 0.961 46.128 45.100 0.113 0.000 0.769 78 G HN 0.532 nan 8.290 nan 0.000 0.547 79 C N -0.267 119.107 119.300 0.123 0.000 2.446 79 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 79 C C 3.072 178.130 174.990 0.114 0.000 1.275 79 C CA 0.714 59.801 59.018 0.114 0.000 1.727 79 C CB -0.753 26.946 27.740 -0.068 0.000 2.010 79 C HN 0.285 nan 8.230 nan 0.000 0.486 80 V N -0.136 119.869 119.914 0.151 0.000 2.379 80 V HA -0.152 3.967 4.120 -0.000 0.000 0.245 80 V C 2.048 178.199 176.094 0.095 0.000 1.044 80 V CA 1.792 64.156 62.300 0.106 0.000 1.036 80 V CB -0.850 31.079 31.823 0.176 0.000 0.664 80 V HN 0.444 nan 8.190 nan 0.000 0.453 81 F N 1.608 121.562 119.950 0.006 0.000 2.043 81 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 81 F C 0.062 175.816 175.800 -0.077 0.000 1.118 81 F CA 2.588 60.583 58.000 -0.008 0.000 1.202 81 F CB -1.665 37.345 39.000 0.017 0.000 0.965 81 F HN 0.230 nan 8.300 nan 0.000 0.482 82 P HA -0.231 nan 4.420 nan 0.000 0.215 82 P C 1.449 178.431 177.300 -0.530 0.000 1.157 82 P CA 2.264 65.062 63.100 -0.503 0.000 0.874 82 P CB -0.166 31.191 31.700 -0.572 0.000 0.790 83 E N -0.850 119.165 120.200 -0.307 0.000 2.150 83 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 83 E C 1.831 178.333 176.600 -0.163 0.000 0.985 83 E CA 0.552 56.821 56.400 -0.219 0.000 0.814 83 E CB -0.486 29.126 29.700 -0.147 0.000 0.752 83 E HN -0.008 nan 8.360 nan 0.000 0.466 84 L N 0.905 122.018 121.223 -0.183 0.000 1.994 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 84 L C 2.137 178.901 176.870 -0.177 0.000 1.071 84 L CA 1.643 56.380 54.840 -0.172 0.000 0.745 84 L CB -0.510 41.419 42.059 -0.218 0.000 0.892 84 L HN 0.234 nan 8.230 nan 0.000 0.431 85 L N -0.737 120.336 121.223 -0.250 0.000 2.131 85 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 85 L C 2.606 179.519 176.870 0.071 0.000 1.092 85 L CA 1.088 55.870 54.840 -0.096 0.000 0.759 85 L CB -0.948 41.111 42.059 0.001 0.000 0.903 85 L HN 0.399 nan 8.230 nan 0.000 0.435 86 A N -0.087 122.797 122.820 0.107 0.000 1.930 86 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 86 A C 2.243 179.851 177.584 0.040 0.000 1.175 86 A CA 0.983 53.106 52.037 0.143 0.000 0.627 86 A CB -0.311 18.742 19.000 0.089 0.000 0.815 86 A HN 0.279 nan 8.150 nan 0.000 0.443 87 R N 0.406 120.902 120.500 -0.007 0.000 2.280 87 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 87 R C -0.001 176.295 176.300 -0.007 0.000 1.043 87 R CA 0.618 56.711 56.100 -0.012 0.000 1.006 87 R CB -0.409 29.877 30.300 -0.024 0.000 0.885 87 R HN 0.535 nan 8.270 nan 0.000 0.467 88 N N -0.142 118.554 118.700 -0.007 0.000 2.275 88 N HA 0.094 4.834 4.740 -0.000 0.000 0.236 88 N C 0.596 176.103 175.510 -0.004 0.000 1.154 88 N CA 0.637 53.681 53.050 -0.009 0.000 0.866 88 N CB 1.555 40.029 38.487 -0.023 0.000 1.093 88 N HN 0.334 nan 8.380 nan 0.000 0.515 89 G N 0.073 108.876 108.800 0.005 0.000 2.194 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 89 G C 0.063 174.952 174.900 -0.018 0.000 0.987 89 G CA -0.139 44.959 45.100 -0.004 0.000 0.635 89 G HN 0.177 nan 8.290 nan 0.000 0.520 90 V N 1.618 121.526 119.914 -0.009 0.000 2.488 90 V HA 0.349 4.469 4.120 -0.000 0.000 0.277 90 V C 0.686 176.701 176.094 -0.131 0.000 1.046 90 V CA -0.021 62.212 62.300 -0.113 0.000 0.986 90 V CB 1.354 33.090 31.823 -0.144 0.000 0.989 90 V HN 0.296 nan 8.190 nan 0.000 0.475 91 K N 5.400 125.663 120.400 -0.229 0.000 2.267 91 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 91 K C -0.938 175.503 176.600 -0.265 0.000 1.078 91 K CA 0.036 56.238 56.287 -0.141 0.000 0.903 91 K CB 0.638 33.087 32.500 -0.086 0.000 1.111 91 K HN 0.439 nan 8.250 nan 0.000 0.475 92 F N -0.697 119.227 119.950 -0.043 0.000 2.518 92 F HA 0.298 4.825 4.527 -0.000 0.000 0.338 92 F C 1.771 177.551 175.800 -0.033 0.000 1.065 92 F CA -0.563 57.410 58.000 -0.045 0.000 1.012 92 F CB 0.999 39.960 39.000 -0.065 0.000 1.297 92 F HN 0.575 nan 8.300 nan 0.000 0.489 93 G N -0.665 108.245 108.800 0.183 0.000 2.394 93 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 93 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 93 G C -0.087 174.855 174.900 0.070 0.000 1.165 93 G CA 0.639 45.795 45.100 0.094 0.000 0.784 93 G HN 0.410 nan 8.290 nan 0.000 0.535 94 E N -1.315 118.926 120.200 0.068 0.000 2.343 94 E HA 0.466 4.816 4.350 -0.000 0.000 0.288 94 E C 0.168 176.713 176.600 -0.091 0.000 0.907 94 E CA -0.235 56.150 56.400 -0.024 0.000 0.792 94 E CB 1.470 31.136 29.700 -0.056 0.000 1.275 94 E HN 0.067 nan 8.360 nan 0.000 0.402 95 A N 2.378 125.097 122.820 -0.169 0.000 2.115 95 A HA 0.169 4.489 4.320 -0.000 0.000 0.211 95 A C 0.810 178.200 177.584 -0.323 0.000 1.169 95 A CA 0.235 52.043 52.037 -0.383 0.000 0.787 95 A CB 0.502 19.268 19.000 -0.390 0.000 0.858 95 A HN 0.299 nan 8.150 nan 0.000 0.474 96 V N 2.331 122.054 119.914 -0.317 0.000 2.521 96 V HA -0.077 4.042 4.120 -0.000 0.000 0.286 96 V C 1.565 177.401 176.094 -0.431 0.000 1.034 96 V CA -0.128 61.914 62.300 -0.430 0.000 1.045 96 V CB 0.357 31.768 31.823 -0.687 0.000 0.974 96 V HN 0.781 nan 8.190 nan 0.000 0.480 97 W N 6.296 127.405 121.300 -0.317 0.000 2.321 97 W HA -0.247 4.413 4.660 -0.000 0.000 0.306 97 W C 1.494 177.986 176.519 -0.044 0.000 1.217 97 W CA 1.744 59.011 57.345 -0.131 0.000 1.257 97 W CB -0.927 28.534 29.460 0.002 0.000 1.145 97 W HN 0.708 nan 8.180 nan 0.000 0.509 98 F N 0.859 120.106 119.950 -1.172 0.000 2.769 98 F HA 0.377 4.904 4.527 -0.000 0.000 0.304 98 F C 1.587 177.132 175.800 -0.426 0.000 1.158 98 F CA 0.141 57.531 58.000 -1.017 0.000 1.398 98 F CB -0.744 37.376 39.000 -1.466 0.000 1.094 98 F HN -0.195 nan 8.300 nan 0.000 0.553 99 K N -0.104 120.052 120.400 -0.406 0.000 2.502 99 K HA 0.390 4.709 4.320 -0.000 0.000 0.211 99 K C 2.087 178.623 176.600 -0.106 0.000 1.259 99 K CA 0.527 56.688 56.287 -0.210 0.000 0.983 99 K CB 0.379 32.698 32.500 -0.302 0.000 1.054 99 K HN 0.189 nan 8.250 nan 0.000 0.572 100 A N 1.578 124.337 122.820 -0.102 0.000 1.948 100 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 100 A C 2.212 179.797 177.584 0.002 0.000 1.177 100 A CA 2.226 54.242 52.037 -0.036 0.000 0.636 100 A CB -1.207 17.793 19.000 0.000 0.000 0.815 100 A HN 0.388 nan 8.150 nan 0.000 0.449 101 G N 0.010 108.826 108.800 0.027 0.000 2.440 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 101 G C 1.878 176.763 174.900 -0.025 0.000 1.154 101 G CA 1.751 46.862 45.100 0.018 0.000 0.767 101 G HN 0.972 nan 8.290 nan 0.000 0.552 102 S N 0.401 116.136 115.700 0.057 0.000 2.493 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.243 102 S C 2.058 176.693 174.600 0.058 0.000 0.991 102 S CA 1.473 59.771 58.200 0.163 0.000 0.957 102 S CB -0.378 62.941 63.200 0.198 0.000 0.756 102 S HN 0.618 nan 8.310 nan 0.000 0.521 103 Q N 0.338 120.130 119.800 -0.013 0.000 2.181 103 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 103 Q C 2.043 177.993 176.000 -0.083 0.000 0.980 103 Q CA 1.416 57.209 55.803 -0.016 0.000 0.862 103 Q CB -0.568 28.171 28.738 0.001 0.000 0.905 103 Q HN 0.602 nan 8.270 nan 0.000 0.429 104 I N 0.117 120.546 120.570 -0.235 0.000 2.423 104 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 104 I C 1.015 176.919 176.117 -0.356 0.000 1.151 104 I CA 1.297 62.387 61.300 -0.350 0.000 1.421 104 I CB -0.014 37.671 38.000 -0.525 0.000 1.079 104 I HN 0.052 nan 8.210 nan 0.000 0.431 105 F N -0.263 119.689 119.950 0.002 0.000 2.765 105 F HA 0.238 4.764 4.527 -0.000 0.000 0.302 105 F C 1.633 177.431 175.800 -0.003 0.000 1.111 105 F CA -0.206 57.792 58.000 -0.003 0.000 1.359 105 F CB -1.138 37.859 39.000 -0.005 0.000 1.097 105 F HN -0.183 nan 8.300 nan 0.000 0.577 106 S N 0.290 116.057 115.700 0.112 0.000 2.600 106 S HA -0.027 4.443 4.470 -0.000 0.000 0.265 106 S C 1.610 176.243 174.600 0.054 0.000 1.325 106 S CA -0.450 57.797 58.200 0.077 0.000 1.002 106 S CB 1.063 64.293 63.200 0.050 0.000 0.921 106 S HN 0.377 nan 8.310 nan 0.000 0.554 107 E N 1.280 121.509 120.200 0.049 0.000 2.058 107 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 107 E C 1.813 178.433 176.600 0.034 0.000 0.997 107 E CA 1.218 57.642 56.400 0.041 0.000 0.801 107 E CB -0.452 29.272 29.700 0.040 0.000 0.746 107 E HN 0.810 nan 8.360 nan 0.000 0.450 108 G N -0.448 108.377 108.800 0.042 0.000 2.985 108 G HA2 0.325 4.285 3.960 -0.000 0.000 0.209 108 G HA3 0.325 4.285 3.960 -0.000 0.000 0.209 108 G C 0.623 175.507 174.900 -0.026 0.000 1.165 108 G CA 0.363 45.501 45.100 0.063 0.000 0.776 108 G HN 0.633 nan 8.290 nan 0.000 0.541 109 G N -0.553 108.218 108.800 -0.049 0.000 2.681 109 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 109 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 109 G C -0.379 174.491 174.900 -0.050 0.000 1.353 109 G CA -0.260 44.774 45.100 -0.110 0.000 0.872 109 G HN 0.790 nan 8.290 nan 0.000 0.557 110 L N 1.142 122.334 121.223 -0.051 0.000 2.261 110 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 110 L C -0.667 176.260 176.870 0.096 0.000 1.059 110 L CA -0.773 54.082 54.840 0.025 0.000 0.816 110 L CB 0.396 42.467 42.059 0.020 0.000 1.191 110 L HN 0.510 nan 8.230 nan 0.000 0.431 111 D N 4.428 124.909 120.400 0.135 0.000 2.280 111 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 111 D C -0.644 175.768 176.300 0.187 0.000 1.082 111 D CA -0.088 54.022 54.000 0.183 0.000 0.834 111 D CB 1.339 42.234 40.800 0.158 0.000 1.100 111 D HN 0.346 nan 8.370 nan 0.000 0.486 112 Y N 2.422 122.781 120.300 0.098 0.000 2.620 112 Y HA -0.003 4.547 4.550 -0.000 0.000 0.330 112 Y C 1.502 177.442 175.900 0.067 0.000 1.186 112 Y CA 0.357 58.526 58.100 0.114 0.000 1.467 112 Y CB 0.319 38.838 38.460 0.099 0.000 1.262 112 Y HN 0.461 nan 8.280 nan 0.000 0.550 113 L N 5.063 126.164 121.223 -0.204 0.000 4.179 113 L HA -0.398 3.942 4.340 -0.000 0.000 0.418 113 L C 1.304 177.926 176.870 -0.413 0.000 1.168 113 L CA 0.948 55.585 54.840 -0.338 0.000 0.972 113 L CB -1.717 40.282 42.059 -0.100 0.000 2.005 113 L HN 1.162 nan 8.230 nan 0.000 0.935 114 G N -1.110 107.550 108.800 -0.234 0.000 2.184 114 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 114 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 114 G C 0.216 175.076 174.900 -0.067 0.000 0.975 114 G CA 0.484 45.486 45.100 -0.163 0.000 0.642 114 G HN 0.483 nan 8.290 nan 0.000 0.536 115 N N 1.133 119.816 118.700 -0.028 0.000 2.422 115 N HA 0.425 5.165 4.740 -0.000 0.000 0.264 115 N C -1.357 174.175 175.510 0.037 0.000 1.063 115 N CA -2.007 51.044 53.050 0.002 0.000 0.959 115 N CB 1.600 40.098 38.487 0.018 0.000 1.087 115 N HN 0.005 nan 8.380 nan 0.000 0.483 116 P HA 0.057 nan 4.420 nan 0.000 0.239 116 P C 0.127 177.350 177.300 -0.129 0.000 1.184 116 P CA 0.758 63.831 63.100 -0.045 0.000 0.760 116 P CB 0.385 32.022 31.700 -0.104 0.000 0.884 117 S N -1.129 114.543 115.700 -0.047 0.000 2.557 117 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 117 S C 0.397 175.006 174.600 0.015 0.000 0.969 117 S CA -0.061 58.114 58.200 -0.041 0.000 0.927 117 S CB -0.161 63.020 63.200 -0.032 0.000 0.806 117 S HN 0.100 nan 8.310 nan 0.000 0.489 118 L N 1.265 122.529 121.223 0.067 0.000 2.342 118 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 118 L C 0.689 177.644 176.870 0.143 0.000 0.997 118 L CA -0.587 54.310 54.840 0.095 0.000 0.838 118 L CB 1.450 43.600 42.059 0.152 0.000 1.224 118 L HN -0.082 nan 8.230 nan 0.000 0.416 119 V N 1.389 121.360 119.914 0.095 0.000 0.582 119 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 119 V C 0.924 177.127 176.094 0.182 0.000 1.874 119 V CA 2.172 64.537 62.300 0.108 0.000 3.418 119 V CB -1.383 30.511 31.823 0.118 0.000 0.707 119 V HN 1.137 nan 8.190 nan 0.000 0.732 120 H N 0.040 119.149 119.070 0.065 0.000 2.692 120 H HA -0.024 4.531 4.556 -0.000 0.000 0.316 120 H C 0.228 175.578 175.328 0.038 0.000 1.176 120 H CA 1.266 57.343 56.048 0.049 0.000 1.142 120 H CB -1.188 28.596 29.762 0.036 0.000 1.475 120 H HN 1.797 nan 8.280 nan 0.000 0.423 121 A N 0.968 123.768 122.820 -0.033 0.000 2.511 121 A HA 0.267 4.587 4.320 -0.000 0.000 0.242 121 A C 1.167 178.660 177.584 -0.152 0.000 1.069 121 A CA 0.384 52.380 52.037 -0.067 0.000 0.763 121 A CB 0.421 19.413 19.000 -0.014 0.000 1.001 121 A HN 0.617 nan 8.150 nan 0.000 0.498 122 Q N 0.757 120.481 119.800 -0.126 0.000 2.322 122 Q HA 0.137 4.477 4.340 -0.000 0.000 0.250 122 Q C 0.379 176.339 176.000 -0.066 0.000 0.853 122 Q CA 0.648 56.379 55.803 -0.120 0.000 0.951 122 Q CB 0.508 29.178 28.738 -0.113 0.000 1.114 122 Q HN 0.681 nan 8.270 nan 0.000 0.523 123 S N 0.799 116.476 115.700 -0.039 0.000 2.530 123 S HA 0.303 4.773 4.470 -0.000 0.000 0.322 123 S C 0.689 175.290 174.600 0.000 0.000 1.085 123 S CA -0.460 57.736 58.200 -0.007 0.000 1.096 123 S CB 0.713 63.927 63.200 0.023 0.000 0.988 123 S HN 0.135 nan 8.310 nan 0.000 0.466 124 I N 6.321 126.879 120.570 -0.020 0.000 2.315 124 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 124 I C 1.709 177.895 176.117 0.115 0.000 1.117 124 I CA 1.477 62.775 61.300 -0.004 0.000 1.404 124 I CB -0.310 37.648 38.000 -0.069 0.000 1.071 124 I HN 0.824 nan 8.210 nan 0.000 0.419 125 L N 0.281 121.576 121.223 0.120 0.000 2.042 125 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 125 L C 2.684 179.729 176.870 0.292 0.000 1.076 125 L CA 1.503 56.477 54.840 0.223 0.000 0.749 125 L CB -1.062 41.084 42.059 0.144 0.000 0.893 125 L HN 0.334 nan 8.230 nan 0.000 0.432 126 A N 0.254 123.167 122.820 0.155 0.000 1.877 126 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 126 A C 2.208 179.845 177.584 0.087 0.000 1.186 126 A CA 1.483 53.583 52.037 0.104 0.000 0.620 126 A CB -0.620 18.416 19.000 0.059 0.000 0.822 126 A HN 0.337 nan 8.150 nan 0.000 0.443 127 I N -2.252 118.376 120.570 0.095 0.000 2.127 127 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 127 I C 2.465 178.640 176.117 0.096 0.000 1.075 127 I CA 1.873 63.219 61.300 0.077 0.000 1.334 127 I CB -0.502 37.541 38.000 0.072 0.000 1.040 127 I HN 0.744 nan 8.210 nan 0.000 0.405 128 W N 2.133 123.431 121.300 -0.004 0.000 2.321 128 W HA -0.312 4.347 4.660 -0.000 0.000 0.306 128 W C 2.509 179.028 176.519 0.000 0.000 1.217 128 W CA 2.117 59.461 57.345 -0.000 0.000 1.257 128 W CB -0.340 29.120 29.460 0.001 0.000 1.145 128 W HN 0.128 nan 8.180 nan 0.000 0.509 129 A N -0.275 122.363 122.820 -0.304 0.000 1.902 129 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 129 A C 2.009 179.358 177.584 -0.392 0.000 1.181 129 A CA 1.909 53.587 52.037 -0.597 0.000 0.623 129 A CB -1.505 17.381 19.000 -0.191 0.000 0.818 129 A HN 0.442 nan 8.150 nan 0.000 0.443 130 C N -1.086 118.096 119.300 -0.197 0.000 2.422 130 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 130 C C 2.810 177.708 174.990 -0.153 0.000 1.305 130 C CA 1.203 60.140 59.018 -0.135 0.000 1.757 130 C CB -1.262 26.441 27.740 -0.061 0.000 1.962 130 C HN 0.757 nan 8.230 nan 0.000 0.499 131 Q N 0.464 120.158 119.800 -0.177 0.000 2.079 131 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 131 Q C 2.240 178.120 176.000 -0.200 0.000 0.974 131 Q CA 1.595 57.313 55.803 -0.141 0.000 0.840 131 Q CB -0.014 28.671 28.738 -0.090 0.000 0.898 131 Q HN 0.524 nan 8.270 nan 0.000 0.430 132 V N 1.297 120.991 119.914 -0.366 0.000 2.287 132 V HA -0.300 3.819 4.120 -0.000 0.000 0.248 132 V C 2.326 178.283 176.094 -0.228 0.000 1.053 132 V CA 1.417 63.514 62.300 -0.338 0.000 1.027 132 V CB -0.516 30.978 31.823 -0.548 0.000 0.646 132 V HN 0.412 nan 8.190 nan 0.000 0.447 133 I N -0.394 120.041 120.570 -0.225 0.000 2.133 133 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 133 I C 2.413 178.454 176.117 -0.127 0.000 1.074 133 I CA 1.762 62.968 61.300 -0.157 0.000 1.342 133 I CB -1.350 36.570 38.000 -0.133 0.000 1.053 133 I HN 0.249 nan 8.210 nan 0.000 0.404 134 L N -0.338 120.823 121.223 -0.103 0.000 2.012 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 134 L C 2.726 179.554 176.870 -0.070 0.000 1.073 134 L CA 1.268 56.067 54.840 -0.068 0.000 0.748 134 L CB -0.552 41.487 42.059 -0.034 0.000 0.891 134 L HN 0.226 nan 8.230 nan 0.000 0.431 135 M N -0.344 119.219 119.600 -0.062 0.000 2.156 135 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 135 M C 2.412 178.664 176.300 -0.080 0.000 1.067 135 M CA 1.708 56.989 55.300 -0.033 0.000 1.131 135 M CB -1.787 30.810 32.600 -0.005 0.000 1.368 135 M HN 0.290 nan 8.290 nan 0.000 0.416 136 G N -0.106 108.626 108.800 -0.113 0.000 2.422 136 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 136 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 136 G C 1.658 176.438 174.900 -0.200 0.000 1.146 136 G CA 1.261 46.284 45.100 -0.129 0.000 0.769 136 G HN 0.533 nan 8.290 nan 0.000 0.547 137 A N 0.578 123.242 122.820 -0.261 0.000 1.855 137 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 137 A C 2.709 179.809 177.584 -0.806 0.000 1.191 137 A CA 2.542 54.273 52.037 -0.509 0.000 0.613 137 A CB -0.932 17.829 19.000 -0.398 0.000 0.829 137 A HN 0.918 nan 8.150 nan 0.000 0.442 138 V N -2.515 117.150 119.914 -0.415 0.000 2.626 138 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 138 V C 1.846 177.879 176.094 -0.103 0.000 1.067 138 V CA 2.186 64.368 62.300 -0.197 0.000 1.081 138 V CB -0.736 31.107 31.823 0.034 0.000 0.686 138 V HN 0.437 nan 8.190 nan 0.000 0.468 139 E N 1.498 121.635 120.200 -0.106 0.000 2.152 139 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 139 E C 2.279 178.844 176.600 -0.060 0.000 0.983 139 E CA 1.372 57.747 56.400 -0.042 0.000 0.818 139 E CB -0.523 29.164 29.700 -0.021 0.000 0.758 139 E HN 0.717 nan 8.360 nan 0.000 0.467 140 G N 0.097 108.810 108.800 -0.145 0.000 2.402 140 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 140 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 140 G C 1.493 176.411 174.900 0.029 0.000 1.162 140 G CA 0.464 45.505 45.100 -0.098 0.000 0.777 140 G HN 0.305 nan 8.290 nan 0.000 0.539 141 Y N 0.289 120.596 120.300 0.011 0.000 2.181 141 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 141 Y C 3.035 178.937 175.900 0.004 0.000 1.146 141 Y CA 1.061 59.172 58.100 0.018 0.000 1.164 141 Y CB -0.112 38.372 38.460 0.040 0.000 0.982 141 Y HN 0.097 nan 8.280 nan 0.000 0.515 142 R N 0.544 121.129 120.500 0.141 0.000 2.159 142 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 142 R C 1.610 177.921 176.300 0.018 0.000 1.131 142 R CA 1.393 57.511 56.100 0.030 0.000 0.982 142 R CB -0.109 30.176 30.300 -0.025 0.000 0.868 142 R HN 0.310 nan 8.270 nan 0.000 0.453 143 I N -0.477 120.114 120.570 0.036 0.000 2.556 143 I HA 0.039 4.209 4.170 -0.000 0.000 0.251 143 I C 2.145 178.285 176.117 0.037 0.000 1.105 143 I CA 1.143 62.457 61.300 0.022 0.000 1.436 143 I CB -0.991 37.016 38.000 0.013 0.000 1.139 143 I HN 0.216 nan 8.210 nan 0.000 0.438 144 A N 0.002 122.862 122.820 0.066 0.000 2.147 144 A HA 0.502 4.822 4.320 -0.000 0.000 0.211 144 A C 1.204 178.832 177.584 0.074 0.000 1.160 144 A CA 0.724 52.801 52.037 0.068 0.000 0.781 144 A CB -0.206 18.841 19.000 0.079 0.000 0.842 144 A HN 0.536 nan 8.150 nan 0.000 0.475 145 G N -2.969 105.891 108.800 0.099 0.000 2.629 145 G HA2 0.496 4.456 3.960 -0.000 0.000 0.686 145 G HA3 0.496 4.456 3.960 -0.000 0.000 0.686 145 G C -0.024 174.901 174.900 0.042 0.000 1.232 145 G CA -0.431 44.709 45.100 0.066 0.000 0.803 145 G HN 1.770 nan 8.290 nan 0.000 0.638 146 G N -0.625 108.122 108.800 -0.088 0.000 2.500 146 G HA2 0.803 4.763 3.960 -0.000 0.000 0.299 146 G HA3 0.803 4.763 3.960 -0.000 0.000 0.299 146 G C -1.855 172.822 174.900 -0.370 0.000 1.242 146 G CA 0.589 45.453 45.100 -0.394 0.000 0.859 146 G HN 0.715 nan 8.290 nan 0.000 0.481 147 P HA -0.069 nan 4.420 nan 0.000 0.218 147 P C 1.564 178.757 177.300 -0.178 0.000 1.154 147 P CA 1.142 64.060 63.100 -0.302 0.000 0.872 147 P CB 0.101 31.612 31.700 -0.315 0.000 0.790 148 L N -2.718 118.420 121.223 -0.141 0.000 2.611 148 L HA 0.358 4.698 4.340 -0.000 0.000 0.229 148 L C 1.017 177.886 176.870 -0.002 0.000 1.137 148 L CA -0.035 54.757 54.840 -0.079 0.000 0.901 148 L CB -0.565 41.447 42.059 -0.079 0.000 1.098 148 L HN 0.107 nan 8.230 nan 0.000 0.456 149 G N -0.359 108.438 108.800 -0.005 0.000 2.359 149 G HA2 0.044 4.004 3.960 -0.000 0.000 0.314 149 G HA3 0.044 4.004 3.960 -0.000 0.000 0.314 149 G C -1.630 173.289 174.900 0.032 0.000 1.364 149 G CA -0.846 44.272 45.100 0.031 0.000 0.978 149 G HN -0.107 nan 8.290 nan 0.000 0.615 150 E N -1.290 118.930 120.200 0.033 0.000 2.250 150 E HA 0.643 4.993 4.350 -0.000 0.000 0.269 150 E C 0.129 176.756 176.600 0.044 0.000 1.018 150 E CA -0.526 55.892 56.400 0.030 0.000 0.873 150 E CB 1.783 31.495 29.700 0.020 0.000 1.134 150 E HN 0.583 nan 8.360 nan 0.000 0.403 151 V N 4.033 123.969 119.914 0.037 0.000 2.339 151 V HA 0.091 4.211 4.120 -0.000 0.000 0.261 151 V C 0.741 176.856 176.094 0.036 0.000 1.058 151 V CA -0.067 62.254 62.300 0.034 0.000 0.897 151 V CB 0.603 32.440 31.823 0.024 0.000 1.052 151 V HN 0.575 nan 8.190 nan 0.000 0.480 152 V N 2.506 122.449 119.914 0.047 0.000 2.502 152 V HA 0.147 4.267 4.120 -0.000 0.000 0.234 152 V C 0.867 176.999 176.094 0.063 0.000 1.072 152 V CA 0.770 63.102 62.300 0.052 0.000 1.094 152 V CB 0.115 31.974 31.823 0.059 0.000 0.761 152 V HN 0.827 nan 8.190 nan 0.000 0.489 153 D N 0.132 120.584 120.400 0.087 0.000 2.412 153 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 153 D C -1.900 174.430 176.300 0.049 0.000 1.093 153 D CA -1.917 52.149 54.000 0.110 0.000 0.850 153 D CB 2.064 42.994 40.800 0.217 0.000 1.046 153 D HN 0.017 nan 8.370 nan 0.000 0.507 154 P HA -0.147 nan 4.420 nan 0.000 0.218 154 P C 1.376 178.591 177.300 -0.142 0.000 1.154 154 P CA 1.181 64.246 63.100 -0.058 0.000 0.872 154 P CB 0.367 32.032 31.700 -0.057 0.000 0.790 155 L N -4.462 116.623 121.223 -0.231 0.000 2.463 155 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 155 L C 0.434 176.922 176.870 -0.638 0.000 1.088 155 L CA 0.390 54.922 54.840 -0.513 0.000 0.849 155 L CB -0.145 41.444 42.059 -0.783 0.000 1.012 155 L HN -0.058 nan 8.230 nan 0.000 0.468 156 Y N -0.728 119.604 120.300 0.055 0.000 2.747 156 Y HA 0.298 4.848 4.550 -0.000 0.000 0.362 156 Y C -1.650 174.316 175.900 0.110 0.000 1.026 156 Y CA -2.423 55.760 58.100 0.138 0.000 1.135 156 Y CB -0.161 38.486 38.460 0.313 0.000 1.175 156 Y HN -0.066 nan 8.280 nan 0.000 0.643 157 P HA -0.113 nan 4.420 nan 0.000 0.213 157 P C 1.237 178.646 177.300 0.182 0.000 1.170 157 P CA 2.235 65.411 63.100 0.125 0.000 0.902 157 P CB 0.264 31.986 31.700 0.037 0.000 0.789 158 G N -2.179 106.749 108.800 0.213 0.000 2.525 158 G HA2 0.075 4.035 3.960 -0.000 0.000 0.248 158 G HA3 0.075 4.035 3.960 -0.000 0.000 0.248 158 G C 0.767 175.754 174.900 0.146 0.000 1.238 158 G CA -0.092 45.086 45.100 0.129 0.000 0.926 158 G HN 0.658 nan 8.290 nan 0.000 0.574 159 G N -1.368 107.459 108.800 0.044 0.000 2.665 159 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.326 159 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.326 159 G C 1.748 176.611 174.900 -0.061 0.000 1.231 159 G CA 2.462 47.564 45.100 0.003 0.000 0.992 159 G HN 2.200 nan 8.290 nan 0.000 0.549 160 S N 0.515 116.121 115.700 -0.157 0.000 2.442 160 S HA 0.068 4.538 4.470 -0.000 0.000 0.236 160 S C 1.672 175.966 174.600 -0.509 0.000 1.007 160 S CA 1.925 59.896 58.200 -0.383 0.000 0.965 160 S CB -0.218 62.629 63.200 -0.588 0.000 0.773 160 S HN 0.434 nan 8.310 nan 0.000 0.504 161 F N 1.031 120.971 119.950 -0.017 0.000 2.692 161 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 161 F C 0.844 176.638 175.800 -0.010 0.000 1.114 161 F CA -0.188 57.805 58.000 -0.012 0.000 1.361 161 F CB 0.298 39.297 39.000 -0.001 0.000 1.063 161 F HN 0.034 nan 8.300 nan 0.000 0.550 162 D N -0.358 120.077 120.400 0.060 0.000 3.078 162 D HA 0.131 4.770 4.640 -0.000 0.000 0.363 162 D C -1.510 174.775 176.300 -0.024 0.000 1.391 162 D CA -1.524 52.490 54.000 0.023 0.000 0.754 162 D CB 0.315 41.114 40.800 -0.001 0.000 1.238 162 D HN -0.116 nan 8.370 nan 0.000 0.500 163 P HA -0.169 nan 4.420 nan 0.000 0.216 163 P C 1.412 178.688 177.300 -0.040 0.000 1.154 163 P CA 0.834 63.901 63.100 -0.054 0.000 0.865 163 P CB 0.290 31.950 31.700 -0.066 0.000 0.789 164 L N -1.380 119.826 121.223 -0.028 0.000 2.650 164 L HA 0.184 4.524 4.340 -0.000 0.000 0.235 164 L C 1.516 178.370 176.870 -0.027 0.000 1.149 164 L CA 0.507 55.333 54.840 -0.023 0.000 0.887 164 L CB -1.378 40.673 42.059 -0.013 0.000 1.021 164 L HN 0.085 nan 8.230 nan 0.000 0.441 165 G N 0.621 109.398 108.800 -0.037 0.000 2.321 165 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 165 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 165 G C 0.987 175.856 174.900 -0.052 0.000 1.018 165 G CA 0.412 45.480 45.100 -0.053 0.000 0.855 165 G HN 0.401 nan 8.290 nan 0.000 0.507 166 L N -1.201 120.002 121.223 -0.034 0.000 2.127 166 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 166 L C 2.914 179.765 176.870 -0.032 0.000 1.089 166 L CA 1.887 56.718 54.840 -0.015 0.000 0.757 166 L CB -0.528 41.539 42.059 0.014 0.000 0.899 166 L HN 0.527 nan 8.230 nan 0.000 0.434 167 A N -1.263 121.492 122.820 -0.108 0.000 2.307 167 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 167 A C 1.457 178.848 177.584 -0.322 0.000 1.228 167 A CA 0.182 52.067 52.037 -0.253 0.000 0.857 167 A CB -0.239 18.390 19.000 -0.618 0.000 0.897 167 A HN 0.229 nan 8.150 nan 0.000 0.495 168 D N 0.856 121.147 120.400 -0.182 0.000 2.133 168 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 168 D C 0.617 176.861 176.300 -0.095 0.000 0.997 168 D CA 1.450 55.365 54.000 -0.142 0.000 0.840 168 D CB -0.173 40.577 40.800 -0.084 0.000 0.947 168 D HN 0.591 nan 8.370 nan 0.000 0.452 169 D N -0.757 119.615 120.400 -0.046 0.000 2.312 169 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 169 D C -1.807 174.516 176.300 0.038 0.000 1.150 169 D CA -1.666 52.331 54.000 -0.004 0.000 0.870 169 D CB 1.671 42.477 40.800 0.011 0.000 1.153 169 D HN -0.166 nan 8.370 nan 0.000 0.457 170 P HA -0.159 nan 4.420 nan 0.000 0.216 170 P C 0.738 178.086 177.300 0.081 0.000 1.153 170 P CA 1.211 64.363 63.100 0.086 0.000 0.858 170 P CB 0.219 31.940 31.700 0.035 0.000 0.789 171 E N -0.828 119.398 120.200 0.044 0.000 2.072 171 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 171 E C 2.104 178.746 176.600 0.070 0.000 0.985 171 E CA 1.046 57.466 56.400 0.033 0.000 0.801 171 E CB -0.481 29.234 29.700 0.025 0.000 0.750 171 E HN 0.119 nan 8.360 nan 0.000 0.452 172 A N 1.061 123.933 122.820 0.087 0.000 1.902 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 172 A C 1.951 179.634 177.584 0.165 0.000 1.181 172 A CA 0.982 53.081 52.037 0.103 0.000 0.623 172 A CB -0.668 18.379 19.000 0.079 0.000 0.818 172 A HN 0.308 nan 8.150 nan 0.000 0.443 173 F N 1.206 121.139 119.950 -0.028 0.000 2.126 173 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 173 F C 2.539 178.304 175.800 -0.059 0.000 1.096 173 F CA 0.807 58.773 58.000 -0.057 0.000 1.255 173 F CB -0.856 38.095 39.000 -0.083 0.000 0.997 173 F HN 0.258 nan 8.300 nan 0.000 0.479 174 A N -0.499 122.303 122.820 -0.029 0.000 1.933 174 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 174 A C 2.317 179.966 177.584 0.107 0.000 1.175 174 A CA 1.712 53.687 52.037 -0.103 0.000 0.628 174 A CB -0.802 18.079 19.000 -0.198 0.000 0.814 174 A HN 0.508 nan 8.150 nan 0.000 0.444 175 E N -0.327 119.942 120.200 0.115 0.000 2.076 175 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 175 E C 1.933 178.541 176.600 0.014 0.000 0.979 175 E CA 0.629 57.095 56.400 0.111 0.000 0.807 175 E CB -0.131 29.647 29.700 0.130 0.000 0.761 175 E HN 0.635 nan 8.360 nan 0.000 0.454 176 L N 0.758 122.007 121.223 0.043 0.000 2.191 176 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 176 L C 2.459 179.332 176.870 0.005 0.000 1.103 176 L CA 1.055 55.920 54.840 0.042 0.000 0.769 176 L CB -0.195 41.937 42.059 0.121 0.000 0.908 176 L HN 0.026 nan 8.230 nan 0.000 0.438 177 K N -0.557 119.806 120.400 -0.063 0.000 2.097 177 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 177 K C 2.037 178.606 176.600 -0.051 0.000 1.050 177 K CA 0.949 57.180 56.287 -0.094 0.000 0.938 177 K CB -0.027 32.301 32.500 -0.286 0.000 0.718 177 K HN 0.122 nan 8.250 nan 0.000 0.442 178 V N 1.832 121.681 119.914 -0.108 0.000 2.379 178 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 178 V C 1.944 177.894 176.094 -0.240 0.000 1.044 178 V CA 1.630 63.788 62.300 -0.237 0.000 1.036 178 V CB -0.313 31.218 31.823 -0.487 0.000 0.664 178 V HN 0.277 nan 8.190 nan 0.000 0.453 179 K N -0.091 120.191 120.400 -0.196 0.000 2.097 179 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 179 K C 2.193 178.748 176.600 -0.075 0.000 1.049 179 K CA 1.597 57.795 56.287 -0.148 0.000 0.933 179 K CB -0.148 32.298 32.500 -0.090 0.000 0.717 179 K HN 0.525 nan 8.250 nan 0.000 0.442 180 E N 1.201 121.383 120.200 -0.030 0.000 2.051 180 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 180 E C 2.005 178.606 176.600 0.002 0.000 0.991 180 E CA 0.906 57.312 56.400 0.010 0.000 0.799 180 E CB 0.002 29.744 29.700 0.069 0.000 0.748 180 E HN 0.242 nan 8.360 nan 0.000 0.449 181 I N 0.455 121.025 120.570 -0.000 0.000 2.546 181 I HA -0.217 3.952 4.170 -0.000 0.000 0.255 181 I C 1.955 178.063 176.117 -0.015 0.000 1.163 181 I CA 0.899 62.204 61.300 0.008 0.000 1.457 181 I CB 0.087 38.105 38.000 0.030 0.000 1.092 181 I HN 0.038 nan 8.210 nan 0.000 0.434 182 K N 0.196 120.564 120.400 -0.054 0.000 2.076 182 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 182 K C 1.722 178.289 176.600 -0.055 0.000 1.051 182 K CA 0.881 57.128 56.287 -0.067 0.000 0.949 182 K CB -0.351 32.075 32.500 -0.123 0.000 0.726 182 K HN 0.405 nan 8.250 nan 0.000 0.443 183 N N 0.743 119.415 118.700 -0.048 0.000 2.244 183 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 183 N C 1.938 177.434 175.510 -0.024 0.000 1.016 183 N CA 1.186 54.215 53.050 -0.034 0.000 0.866 183 N CB -0.051 38.420 38.487 -0.026 0.000 0.980 183 N HN 0.279 nan 8.380 nan 0.000 0.430 184 G N 1.287 110.078 108.800 -0.014 0.000 2.404 184 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 184 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 184 G C 1.712 176.617 174.900 0.009 0.000 1.174 184 G CA 0.248 45.349 45.100 0.001 0.000 0.780 184 G HN 0.270 nan 8.290 nan 0.000 0.537 185 R N -0.572 119.931 120.500 0.005 0.000 2.096 185 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 185 R C 2.434 178.751 176.300 0.027 0.000 1.127 185 R CA 1.028 57.138 56.100 0.017 0.000 0.968 185 R CB -0.451 29.848 30.300 -0.001 0.000 0.861 185 R HN 0.369 nan 8.270 nan 0.000 0.440 186 L N 0.699 121.913 121.223 -0.016 0.000 2.046 186 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 186 L C 2.173 179.053 176.870 0.017 0.000 1.077 186 L CA 1.906 56.733 54.840 -0.021 0.000 0.747 186 L CB -0.638 41.388 42.059 -0.054 0.000 0.896 186 L HN 0.103 nan 8.230 nan 0.000 0.432 187 A N -0.678 122.130 122.820 -0.020 0.000 1.898 187 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 187 A C 2.287 179.818 177.584 -0.088 0.000 1.181 187 A CA 2.017 54.010 52.037 -0.074 0.000 0.620 187 A CB -0.524 18.439 19.000 -0.062 0.000 0.819 187 A HN 0.532 nan 8.150 nan 0.000 0.442 188 M N -2.181 117.414 119.600 -0.008 0.000 2.086 188 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 188 M C 2.147 178.453 176.300 0.009 0.000 1.067 188 M CA 1.750 57.053 55.300 0.005 0.000 1.116 188 M CB -0.433 32.200 32.600 0.055 0.000 1.348 188 M HN 0.538 nan 8.290 nan 0.000 0.407 189 F N 0.795 120.694 119.950 -0.085 0.000 2.095 189 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 189 F C 2.462 178.213 175.800 -0.082 0.000 1.104 189 F CA 1.942 59.906 58.000 -0.061 0.000 1.232 189 F CB -0.207 38.759 39.000 -0.057 0.000 0.987 189 F HN 0.020 nan 8.300 nan 0.000 0.475 190 S N 0.049 115.762 115.700 0.022 0.000 2.383 190 S HA -0.161 4.308 4.470 -0.000 0.000 0.227 190 S C 1.969 176.182 174.600 -0.644 0.000 1.026 190 S CA 1.253 59.304 58.200 -0.248 0.000 0.981 190 S CB -0.235 62.790 63.200 -0.292 0.000 0.818 190 S HN 0.295 nan 8.310 nan 0.000 0.472 191 M N 0.230 119.438 119.600 -0.653 0.000 2.229 191 M HA 0.032 4.512 4.480 -0.000 0.000 0.264 191 M C 1.818 177.585 176.300 -0.889 0.000 1.063 191 M CA 1.031 55.771 55.300 -0.933 0.000 1.114 191 M CB -1.201 30.955 32.600 -0.741 0.000 1.387 191 M HN 0.330 nan 8.290 nan 0.000 0.420 192 F N 0.999 120.603 119.950 -0.577 0.000 2.134 192 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 192 F C 2.223 177.863 175.800 -0.267 0.000 1.097 192 F CA 1.692 59.492 58.000 -0.335 0.000 1.264 192 F CB -0.762 38.065 39.000 -0.288 0.000 1.001 192 F HN 0.183 nan 8.300 nan 0.000 0.479 193 G N -0.333 108.323 108.800 -0.241 0.000 2.421 193 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.216 193 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.216 193 G C 1.895 176.817 174.900 0.036 0.000 1.171 193 G CA 0.868 45.887 45.100 -0.134 0.000 0.775 193 G HN 0.470 nan 8.290 nan 0.000 0.543 194 F N -0.276 119.522 119.950 -0.252 0.000 2.126 194 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 194 F C 2.544 178.443 175.800 0.165 0.000 1.096 194 F CA 0.249 58.188 58.000 -0.101 0.000 1.255 194 F CB -0.203 38.542 39.000 -0.426 0.000 0.997 194 F HN 0.037 nan 8.300 nan 0.000 0.479 195 F N 0.198 120.242 119.950 0.157 0.000 2.051 195 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 195 F C 2.392 178.125 175.800 -0.111 0.000 1.122 195 F CA 0.665 58.712 58.000 0.078 0.000 1.201 195 F CB -1.558 37.368 39.000 -0.124 0.000 0.978 195 F HN -0.290 nan 8.300 nan 0.000 0.472 196 V N -0.012 119.843 119.914 -0.100 0.000 2.343 196 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 196 V C 2.290 178.289 176.094 -0.159 0.000 1.051 196 V CA 1.842 64.007 62.300 -0.224 0.000 1.036 196 V CB -0.914 30.696 31.823 -0.355 0.000 0.654 196 V HN 0.376 nan 8.190 nan 0.000 0.451 197 Q N -0.121 119.629 119.800 -0.083 0.000 2.124 197 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 197 Q C 2.441 178.373 176.000 -0.114 0.000 0.977 197 Q CA 1.693 57.439 55.803 -0.095 0.000 0.850 197 Q CB -0.413 28.325 28.738 -0.000 0.000 0.901 197 Q HN 0.684 nan 8.270 nan 0.000 0.429 198 A N 1.044 123.832 122.820 -0.054 0.000 1.902 198 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 198 A C 2.035 179.349 177.584 -0.451 0.000 1.181 198 A CA 1.157 52.981 52.037 -0.355 0.000 0.623 198 A CB -0.571 18.131 19.000 -0.496 0.000 0.818 198 A HN 0.292 nan 8.150 nan 0.000 0.443 199 I N -0.657 119.738 120.570 -0.291 0.000 2.315 199 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 199 I C 2.200 178.232 176.117 -0.142 0.000 1.117 199 I CA 0.927 62.086 61.300 -0.235 0.000 1.404 199 I CB -0.114 37.762 38.000 -0.206 0.000 1.071 199 I HN 0.153 nan 8.210 nan 0.000 0.419 200 V N 0.301 120.105 119.914 -0.184 0.000 2.535 200 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 200 V C 2.506 178.388 176.094 -0.353 0.000 1.045 200 V CA 2.212 64.418 62.300 -0.156 0.000 1.058 200 V CB -0.578 31.071 31.823 -0.289 0.000 0.689 200 V HN 0.604 nan 8.190 nan 0.000 0.461 201 T N -3.108 111.203 114.554 -0.406 0.000 3.040 201 T HA 0.244 4.593 4.350 -0.000 0.000 0.252 201 T C 1.686 176.348 174.700 -0.062 0.000 1.064 201 T CA 1.089 62.989 62.100 -0.332 0.000 1.110 201 T CB 0.587 69.292 68.868 -0.271 0.000 0.921 201 T HN 0.908 nan 8.240 nan 0.000 0.480 202 G N 1.541 110.285 108.800 -0.093 0.000 2.168 202 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 202 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 202 G C -0.042 174.959 174.900 0.169 0.000 0.977 202 G CA 0.642 45.733 45.100 -0.014 0.000 0.659 202 G HN 0.738 nan 8.290 nan 0.000 0.533 203 K N -0.331 120.179 120.400 0.183 0.000 2.350 203 K HA 0.625 4.945 4.320 -0.000 0.000 0.241 203 K C 0.731 177.479 176.600 0.246 0.000 0.994 203 K CA -0.530 55.877 56.287 0.200 0.000 0.839 203 K CB 1.628 34.191 32.500 0.106 0.000 1.244 203 K HN 0.280 nan 8.250 nan 0.000 0.443 204 G N 1.123 109.958 108.800 0.057 0.000 2.544 204 G HA2 0.108 4.068 3.960 -0.000 0.000 0.242 204 G HA3 0.108 4.068 3.960 -0.000 0.000 0.242 204 G C -1.887 173.021 174.900 0.014 0.000 1.247 204 G CA -1.065 44.024 45.100 -0.019 0.000 0.840 204 G HN 0.275 nan 8.290 nan 0.000 0.578 205 P HA -0.145 nan 4.420 nan 0.000 0.216 205 P C 2.059 179.307 177.300 -0.086 0.000 1.157 205 P CA 0.981 63.968 63.100 -0.189 0.000 0.880 205 P CB 0.138 31.410 31.700 -0.714 0.000 0.791 206 L N -0.845 120.332 121.223 -0.075 0.000 2.156 206 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 206 L C 2.576 179.450 176.870 0.007 0.000 1.095 206 L CA 1.374 56.201 54.840 -0.022 0.000 0.770 206 L CB -0.865 41.176 42.059 -0.031 0.000 0.914 206 L HN 0.059 nan 8.230 nan 0.000 0.439 207 E N 0.880 121.081 120.200 0.001 0.000 2.106 207 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 207 E C 1.789 178.424 176.600 0.058 0.000 0.984 207 E CA 1.313 57.728 56.400 0.026 0.000 0.806 207 E CB 0.055 29.767 29.700 0.020 0.000 0.750 207 E HN 0.523 nan 8.360 nan 0.000 0.458 208 N N 0.069 118.804 118.700 0.058 0.000 2.069 208 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 208 N C 1.849 177.428 175.510 0.116 0.000 1.031 208 N CA 1.013 54.113 53.050 0.084 0.000 0.852 208 N CB -0.119 38.400 38.487 0.053 0.000 1.018 208 N HN 0.117 nan 8.380 nan 0.000 0.423 209 L N 1.287 122.570 121.223 0.099 0.000 2.017 209 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 209 L C 2.179 179.131 176.870 0.136 0.000 1.073 209 L CA 1.445 56.366 54.840 0.134 0.000 0.745 209 L CB -0.851 41.270 42.059 0.104 0.000 0.894 209 L HN 0.102 nan 8.230 nan 0.000 0.432 210 A N -0.803 122.072 122.820 0.091 0.000 1.908 210 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 210 A C 2.031 179.665 177.584 0.083 0.000 1.181 210 A CA 1.952 54.032 52.037 0.072 0.000 0.627 210 A CB -0.857 18.172 19.000 0.049 0.000 0.818 210 A HN 0.546 nan 8.150 nan 0.000 0.445 211 D N -1.432 119.031 120.400 0.105 0.000 2.097 211 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 211 D C 1.783 178.170 176.300 0.146 0.000 0.989 211 D CA 1.824 55.893 54.000 0.115 0.000 0.827 211 D CB -0.558 40.323 40.800 0.135 0.000 0.966 211 D HN 0.687 nan 8.370 nan 0.000 0.456 212 H N 0.920 120.038 119.070 0.080 0.000 2.319 212 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 212 H C 2.167 177.535 175.328 0.067 0.000 1.092 212 H CA 1.335 57.433 56.048 0.082 0.000 1.302 212 H CB -0.549 29.266 29.762 0.087 0.000 1.373 212 H HN 0.049 nan 8.280 nan 0.000 0.497 213 L N -0.327 120.890 121.223 -0.010 0.000 2.265 213 L HA -0.095 4.244 4.340 -0.000 0.000 0.215 213 L C 2.654 179.490 176.870 -0.058 0.000 1.117 213 L CA 0.799 55.590 54.840 -0.081 0.000 0.782 213 L CB -0.520 41.542 42.059 0.005 0.000 0.914 213 L HN 0.423 nan 8.230 nan 0.000 0.441 214 A N -1.300 121.511 122.820 -0.014 0.000 2.066 214 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 214 A C 0.663 178.238 177.584 -0.015 0.000 1.157 214 A CA 1.226 53.261 52.037 -0.003 0.000 0.670 214 A CB 0.010 19.022 19.000 0.020 0.000 0.804 214 A HN 0.391 nan 8.150 nan 0.000 0.453 215 D N -2.903 117.477 120.400 -0.033 0.000 2.926 215 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 215 D C -2.544 173.733 176.300 -0.040 0.000 1.434 215 D CA -0.866 53.118 54.000 -0.026 0.000 0.951 215 D CB 0.443 41.247 40.800 0.007 0.000 1.500 215 D HN -0.111 nan 8.370 nan 0.000 0.558 216 P HA -0.173 nan 4.420 nan 0.000 0.216 216 P C 1.654 178.998 177.300 0.074 0.000 1.157 216 P CA 0.858 63.820 63.100 -0.230 0.000 0.880 216 P CB 0.489 32.026 31.700 -0.271 0.000 0.791 217 V N -0.375 119.576 119.914 0.061 0.000 2.427 217 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 217 V C 1.996 178.160 176.094 0.116 0.000 1.051 217 V CA 1.860 64.221 62.300 0.102 0.000 1.048 217 V CB -0.990 30.869 31.823 0.060 0.000 0.666 217 V HN 0.169 nan 8.190 nan 0.000 0.456 218 N N 0.039 118.790 118.700 0.085 0.000 2.402 218 N HA 0.012 4.752 4.740 -0.000 0.000 0.174 218 N C 0.446 176.014 175.510 0.096 0.000 1.027 218 N CA 0.434 53.528 53.050 0.074 0.000 0.891 218 N CB -0.053 38.456 38.487 0.036 0.000 1.016 218 N HN 0.415 nan 8.380 nan 0.000 0.439 219 N N 2.203 120.984 118.700 0.135 0.000 2.949 219 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 219 N C -0.789 174.915 175.510 0.323 0.000 1.113 219 N CA -0.151 53.010 53.050 0.186 0.000 0.980 219 N CB 0.276 38.864 38.487 0.169 0.000 1.256 219 N HN 0.391 nan 8.380 nan 0.000 0.508 220 N N -1.610 117.257 118.700 0.278 0.000 3.204 220 N HA 0.456 5.195 4.740 -0.000 0.000 0.285 220 N C 0.591 176.259 175.510 0.264 0.000 1.536 220 N CA -0.836 52.361 53.050 0.245 0.000 0.832 220 N CB 0.155 38.787 38.487 0.241 0.000 1.645 220 N HN -0.070 nan 8.380 nan 0.000 0.586 221 A N -0.632 122.251 122.820 0.106 0.000 1.986 221 A HA -0.109 4.210 4.320 -0.000 0.000 0.220 221 A C 1.210 178.868 177.584 0.124 0.000 1.171 221 A CA 1.228 53.322 52.037 0.094 0.000 0.640 221 A CB -1.300 17.569 19.000 -0.218 0.000 0.811 221 A HN 0.729 nan 8.150 nan 0.000 0.451 222 W N -0.048 121.365 121.300 0.187 0.000 2.538 222 W HA -0.085 4.575 4.660 -0.000 0.000 0.254 222 W C 2.017 178.576 176.519 0.066 0.000 1.249 222 W CA 0.765 58.184 57.345 0.124 0.000 1.253 222 W CB -0.344 29.164 29.460 0.079 0.000 1.130 222 W HN 0.523 nan 8.180 nan 0.000 0.618 223 N N -0.166 118.638 118.700 0.174 0.000 2.459 223 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 223 N C 0.534 175.790 175.510 -0.424 0.000 1.046 223 N CA 0.759 53.684 53.050 -0.207 0.000 0.904 223 N CB -0.132 38.070 38.487 -0.475 0.000 0.964 223 N HN 0.060 nan 8.380 nan 0.000 0.444 224 F N -0.865 119.151 119.950 0.110 0.000 2.683 224 F HA 0.464 4.991 4.527 -0.000 0.000 0.306 224 F C 1.542 177.434 175.800 0.153 0.000 1.102 224 F CA -0.598 57.462 58.000 0.100 0.000 1.244 224 F CB -0.042 39.030 39.000 0.119 0.000 1.029 224 F HN -0.065 nan 8.300 nan 0.000 0.545 225 A N 0.241 123.254 122.820 0.321 0.000 2.125 225 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 225 A C 2.011 179.747 177.584 0.254 0.000 1.156 225 A CA 2.102 54.328 52.037 0.316 0.000 0.671 225 A CB -1.000 18.267 19.000 0.444 0.000 0.794 225 A HN 0.358 nan 8.150 nan 0.000 0.459 226 T N -4.841 109.819 114.554 0.177 0.000 3.132 226 T HA 0.145 4.495 4.350 -0.000 0.000 0.274 226 T C 0.715 175.432 174.700 0.028 0.000 1.011 226 T CA 0.130 62.296 62.100 0.109 0.000 0.899 226 T CB -0.289 68.618 68.868 0.065 0.000 1.089 226 T HN 0.218 nan 8.240 nan 0.000 0.543 227 N N 1.091 119.773 118.700 -0.030 0.000 2.512 227 N HA 0.172 4.912 4.740 -0.000 0.000 0.183 227 N C -0.323 174.766 175.510 -0.702 0.000 1.073 227 N CA 0.467 53.287 53.050 -0.384 0.000 0.911 227 N CB -0.280 37.879 38.487 -0.548 0.000 0.964 227 N HN 0.547 nan 8.380 nan 0.000 0.447 228 F N -0.493 119.488 119.950 0.053 0.000 2.841 228 F HA 0.321 4.848 4.527 -0.000 0.000 0.358 228 F C -0.050 175.768 175.800 0.030 0.000 1.261 228 F CA -0.714 57.306 58.000 0.032 0.000 1.233 228 F CB 0.109 39.122 39.000 0.022 0.000 1.008 228 F HN -0.339 nan 8.300 nan 0.000 0.507 229 V N 1.888 121.872 119.914 0.117 0.000 2.555 229 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 229 V C -1.653 174.481 176.094 0.067 0.000 1.044 229 V CA -1.540 60.814 62.300 0.091 0.000 1.026 229 V CB 0.283 32.142 31.823 0.059 0.000 0.981 229 V HN 0.095 nan 8.190 nan 0.000 0.480 230 P HA 0.419 nan 4.420 nan 0.000 0.271 230 P C 0.479 177.797 177.300 0.031 0.000 1.216 230 P CA 1.157 64.285 63.100 0.046 0.000 0.771 230 P CB 0.391 32.117 31.700 0.043 0.000 0.864 231 G N 0.000 108.814 108.800 0.023 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.109 45.100 0.014 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925