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 1ma1_1_E DATA FIRST_RESID 4 DATA SEQUENCE EKKFYELPEL PYPYDALEPH ISREQLTIHH QKHHQAYVDG ANALLRKLDE DATA SEQUENCE ARESDTDVDI KAALKELSFH VGGYVLHLFF WGNMGPADEC GGEPSGKLAE DATA SEQUENCE YIEKDFGSFE RFRKEFSQAA ISAEGSGWAV LTYCQRTDRL FIMQVEKHNV DATA SEQUENCE NVIPHFRILL VLDVWEHAYY IDYRNVRPDY VEAFWNIVNW KEVEKRFEDI DATA SEQUENCE L 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.565 176.600 -0.059 0.000 1.382 4 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 K N 1.159 121.515 120.400 -0.072 0.000 2.120 5 K HA 0.445 4.764 4.320 -0.001 0.000 0.245 5 K C 0.072 176.493 176.600 -0.299 0.000 1.024 5 K CA -0.303 55.854 56.287 -0.216 0.000 0.906 5 K CB 0.802 33.147 32.500 -0.258 0.000 1.051 5 K HN 0.413 nan 8.250 nan 0.000 0.491 6 K N 0.445 120.504 120.400 -0.568 0.000 2.508 6 K HA 0.528 4.847 4.320 -0.001 0.000 0.260 6 K C -1.481 174.650 176.600 -0.781 0.000 0.949 6 K CA -0.510 55.498 56.287 -0.465 0.000 0.834 6 K CB 1.048 33.388 32.500 -0.267 0.000 1.365 6 K HN 0.301 nan 8.250 nan 0.000 0.437 7 F N 0.644 120.479 119.950 -0.192 0.000 2.675 7 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 7 F C -0.763 174.854 175.800 -0.304 0.000 1.106 7 F CA -0.678 57.189 58.000 -0.222 0.000 0.970 7 F CB 0.934 39.880 39.000 -0.089 0.000 1.385 7 F HN 0.352 nan 8.300 nan 0.000 0.489 8 Y N 0.925 121.277 120.300 0.088 0.000 2.304 8 Y HA 0.449 4.999 4.550 -0.000 0.000 0.327 8 Y C -0.095 175.789 175.900 -0.026 0.000 1.209 8 Y CA -0.208 57.817 58.100 -0.124 0.000 1.299 8 Y CB 0.718 38.975 38.460 -0.339 0.000 1.249 8 Y HN 0.396 nan 8.280 nan 0.000 0.519 9 E N 1.523 121.824 120.200 0.168 0.000 2.317 9 E HA 0.314 4.663 4.350 -0.001 0.000 0.270 9 E C -1.642 175.072 176.600 0.189 0.000 0.885 9 E CA -1.371 55.113 56.400 0.139 0.000 0.760 9 E CB 2.387 32.144 29.700 0.095 0.000 1.227 9 E HN 0.374 nan 8.360 nan 0.000 0.434 10 L N 4.796 126.054 121.223 0.058 0.000 2.562 10 L HA 0.142 4.482 4.340 -0.001 0.000 0.271 10 L C -2.103 174.798 176.870 0.051 0.000 1.167 10 L CA -0.794 54.014 54.840 -0.053 0.000 0.917 10 L CB -0.035 41.918 42.059 -0.177 0.000 1.187 10 L HN 0.330 nan 8.230 nan 0.000 0.482 11 P HA 0.094 nan 4.420 nan 0.000 0.275 11 P C -0.867 176.533 177.300 0.166 0.000 1.228 11 P CA -0.390 62.803 63.100 0.154 0.000 0.786 11 P CB 0.599 32.418 31.700 0.198 0.000 0.927 12 E N 1.288 121.518 120.200 0.050 0.000 2.398 12 E HA 0.094 4.443 4.350 -0.001 0.000 0.263 12 E C 0.124 176.573 176.600 -0.251 0.000 1.046 12 E CA -0.582 55.780 56.400 -0.064 0.000 0.908 12 E CB 0.322 29.968 29.700 -0.091 0.000 0.963 12 E HN 0.306 nan 8.360 nan 0.000 0.431 13 L N 3.313 124.200 121.223 -0.560 0.000 2.461 13 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 13 L C -1.424 175.046 176.870 -0.667 0.000 1.197 13 L CA -1.178 53.186 54.840 -0.793 0.000 0.836 13 L CB -0.216 41.218 42.059 -1.041 0.000 1.105 13 L HN 0.396 nan 8.230 nan 0.000 0.477 14 P HA -0.002 nan 4.420 nan 0.000 0.239 14 P C -1.663 175.369 177.300 -0.448 0.000 1.184 14 P CA 0.754 63.499 63.100 -0.591 0.000 0.760 14 P CB -0.036 31.350 31.700 -0.523 0.000 0.884 15 Y N -4.987 115.188 120.300 -0.208 0.000 2.732 15 Y HA 0.494 5.043 4.550 -0.001 0.000 0.342 15 Y C -3.227 172.503 175.900 -0.282 0.000 1.203 15 Y CA -3.972 54.014 58.100 -0.189 0.000 1.092 15 Y CB -0.648 37.731 38.460 -0.134 0.000 1.345 15 Y HN -0.359 nan 8.280 nan 0.000 0.458 16 P HA 0.107 nan 4.420 nan 0.000 0.272 16 P C -0.017 177.260 177.300 -0.038 0.000 1.230 16 P CA 0.037 63.081 63.100 -0.093 0.000 0.788 16 P CB 1.017 32.702 31.700 -0.024 0.000 0.949 17 Y N 0.716 121.036 120.300 0.032 0.000 2.569 17 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 17 Y C 1.779 177.692 175.900 0.021 0.000 1.144 17 Y CA 1.607 59.720 58.100 0.021 0.000 1.321 17 Y CB -0.669 37.796 38.460 0.009 0.000 0.982 17 Y HN 0.400 nan 8.280 nan 0.000 0.558 18 D N -1.896 118.584 120.400 0.135 0.000 2.402 18 D HA 0.168 4.808 4.640 -0.001 0.000 0.216 18 D C 1.653 177.957 176.300 0.008 0.000 1.128 18 D CA 0.524 54.568 54.000 0.073 0.000 0.833 18 D CB -0.410 40.426 40.800 0.061 0.000 0.971 18 D HN 0.106 nan 8.370 nan 0.000 0.503 19 A N 0.403 123.198 122.820 -0.042 0.000 2.125 19 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 19 A C 1.909 179.384 177.584 -0.182 0.000 1.156 19 A CA 0.694 52.646 52.037 -0.141 0.000 0.671 19 A CB -0.416 18.427 19.000 -0.262 0.000 0.794 19 A HN 0.368 nan 8.150 nan 0.000 0.459 20 L N -0.682 120.466 121.223 -0.125 0.000 2.858 20 L HA 0.180 4.520 4.340 -0.001 0.000 0.251 20 L C -0.016 176.895 176.870 0.068 0.000 1.149 20 L CA -0.345 54.455 54.840 -0.065 0.000 0.955 20 L CB 0.038 42.051 42.059 -0.076 0.000 1.289 20 L HN 0.310 nan 8.230 nan 0.000 0.542 21 E N 2.490 122.704 120.200 0.024 0.000 2.404 21 E HA 0.021 4.371 4.350 -0.001 0.000 0.261 21 E C -1.466 175.061 176.600 -0.121 0.000 1.074 21 E CA -1.233 55.157 56.400 -0.016 0.000 0.917 21 E CB 0.637 30.327 29.700 -0.015 0.000 0.965 21 E HN -0.004 nan 8.360 nan 0.000 0.433 22 P HA -0.035 nan 4.420 nan 0.000 0.255 22 P C 0.346 177.552 177.300 -0.156 0.000 1.248 22 P CA 0.734 63.695 63.100 -0.232 0.000 0.807 22 P CB 0.342 31.893 31.700 -0.248 0.000 1.150 23 H N 0.330 119.471 119.070 0.117 0.000 2.343 23 H HA 0.197 4.752 4.556 -0.001 0.000 0.303 23 H C 1.065 176.580 175.328 0.311 0.000 1.068 23 H CA 0.729 56.897 56.048 0.199 0.000 1.359 23 H CB 0.218 30.048 29.762 0.114 0.000 1.402 23 H HN 0.193 nan 8.280 nan 0.000 0.515 24 I N 2.160 122.950 120.570 0.365 0.000 2.389 24 I HA 0.080 4.249 4.170 -0.001 0.000 0.288 24 I C 0.320 176.575 176.117 0.230 0.000 0.999 24 I CA -0.651 60.872 61.300 0.371 0.000 1.129 24 I CB 1.826 40.078 38.000 0.420 0.000 1.288 24 I HN 0.083 nan 8.210 nan 0.000 0.444 25 S N 6.167 121.983 115.700 0.194 0.000 2.593 25 S HA 0.213 4.683 4.470 -0.001 0.000 0.269 25 S C 1.233 175.913 174.600 0.134 0.000 1.334 25 S CA -0.471 57.798 58.200 0.115 0.000 1.015 25 S CB 1.424 64.665 63.200 0.069 0.000 0.912 25 S HN 0.802 nan 8.310 nan 0.000 0.541 26 R N 0.751 121.310 120.500 0.098 0.000 2.096 26 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 26 R C 2.007 178.350 176.300 0.072 0.000 1.127 26 R CA 1.779 57.944 56.100 0.110 0.000 0.968 26 R CB -0.539 29.816 30.300 0.091 0.000 0.861 26 R HN 0.945 nan 8.270 nan 0.000 0.440 27 E N 0.251 120.484 120.200 0.056 0.000 2.031 27 E HA -0.273 4.077 4.350 -0.001 0.000 0.193 27 E C 1.969 178.618 176.600 0.083 0.000 0.994 27 E CA 1.517 57.940 56.400 0.038 0.000 0.800 27 E CB -0.006 29.715 29.700 0.036 0.000 0.752 27 E HN 0.262 nan 8.360 nan 0.000 0.447 28 Q N 0.947 120.832 119.800 0.141 0.000 2.061 28 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 28 Q C 2.154 178.335 176.000 0.301 0.000 0.984 28 Q CA 1.505 57.443 55.803 0.225 0.000 0.846 28 Q CB -0.450 28.455 28.738 0.278 0.000 0.902 28 Q HN 0.392 nan 8.270 nan 0.000 0.421 29 L N -0.608 120.783 121.223 0.281 0.000 2.093 29 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 29 L C 1.909 178.898 176.870 0.199 0.000 1.085 29 L CA 1.731 56.762 54.840 0.319 0.000 0.755 29 L CB -0.413 41.824 42.059 0.297 0.000 0.904 29 L HN 0.340 nan 8.230 nan 0.000 0.435 30 T N -0.030 114.512 114.554 -0.019 0.000 2.777 30 T HA -0.202 4.147 4.350 -0.001 0.000 0.266 30 T C 1.789 176.413 174.700 -0.126 0.000 1.040 30 T CA 1.689 63.548 62.100 -0.402 0.000 1.141 30 T CB -0.109 68.436 68.868 -0.537 0.000 0.868 30 T HN 0.384 nan 8.240 nan 0.000 0.444 31 I N -0.119 120.459 120.570 0.013 0.000 2.406 31 I HA -0.114 4.056 4.170 -0.001 0.000 0.249 31 I C 2.389 178.625 176.117 0.197 0.000 1.122 31 I CA 1.281 62.610 61.300 0.048 0.000 1.431 31 I CB -0.192 37.833 38.000 0.042 0.000 1.087 31 I HN 0.383 nan 8.210 nan 0.000 0.424 32 H N -0.102 119.123 119.070 0.259 0.000 2.319 32 H HA -0.297 4.259 4.556 -0.001 0.000 0.299 32 H C 2.338 177.946 175.328 0.467 0.000 1.092 32 H CA 2.137 58.439 56.048 0.424 0.000 1.302 32 H CB -0.151 29.985 29.762 0.623 0.000 1.373 32 H HN 0.481 nan 8.280 nan 0.000 0.497 33 H N -0.006 119.286 119.070 0.371 0.000 2.333 33 H HA -0.067 4.489 4.556 -0.001 0.000 0.302 33 H C 1.806 177.240 175.328 0.177 0.000 1.075 33 H CA 1.474 57.675 56.048 0.255 0.000 1.348 33 H CB 0.372 30.121 29.762 -0.022 0.000 1.393 33 H HN 0.545 nan 8.280 nan 0.000 0.509 34 Q N -0.470 119.313 119.800 -0.030 0.000 2.376 34 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 34 Q C 1.855 177.752 176.000 -0.171 0.000 0.921 34 Q CA 0.234 55.931 55.803 -0.177 0.000 0.911 34 Q CB 0.654 29.320 28.738 -0.121 0.000 1.032 34 Q HN 0.276 nan 8.270 nan 0.000 0.510 35 K N -0.197 120.100 120.400 -0.172 0.000 2.161 35 K HA 0.074 4.394 4.320 -0.001 0.000 0.205 35 K C 1.894 178.269 176.600 -0.376 0.000 1.035 35 K CA 0.861 56.965 56.287 -0.304 0.000 0.970 35 K CB -0.222 32.017 32.500 -0.434 0.000 0.866 35 K HN 0.225 nan 8.250 nan 0.000 0.461 36 H N 0.040 119.004 119.070 -0.177 0.000 2.317 36 H HA -0.020 4.536 4.556 -0.001 0.000 0.304 36 H C 2.195 177.225 175.328 -0.496 0.000 1.067 36 H CA 1.348 57.169 56.048 -0.379 0.000 1.352 36 H CB -0.359 29.098 29.762 -0.509 0.000 1.398 36 H HN 0.424 nan 8.280 nan 0.000 0.510 37 H N 0.589 119.538 119.070 -0.201 0.000 2.352 37 H HA -0.191 4.365 4.556 -0.001 0.000 0.299 37 H C 2.448 177.686 175.328 -0.151 0.000 1.097 37 H CA 1.342 57.282 56.048 -0.181 0.000 1.311 37 H CB 0.457 30.300 29.762 0.135 0.000 1.377 37 H HN 0.170 nan 8.280 nan 0.000 0.504 38 Q N 0.804 120.536 119.800 -0.114 0.000 2.096 38 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 38 Q C 2.335 178.233 176.000 -0.170 0.000 0.982 38 Q CA 1.803 57.504 55.803 -0.170 0.000 0.850 38 Q CB -0.495 28.130 28.738 -0.188 0.000 0.901 38 Q HN 0.541 nan 8.270 nan 0.000 0.422 39 A N -0.721 121.932 122.820 -0.278 0.000 1.940 39 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 39 A C 1.724 179.179 177.584 -0.214 0.000 1.176 39 A CA 1.621 53.493 52.037 -0.275 0.000 0.631 39 A CB -0.904 17.895 19.000 -0.336 0.000 0.814 39 A HN 0.556 nan 8.150 nan 0.000 0.446 40 Y N -0.492 119.869 120.300 0.102 0.000 2.263 40 Y HA -0.062 4.488 4.550 -0.001 0.000 0.292 40 Y C 2.556 178.453 175.900 -0.006 0.000 1.130 40 Y CA 0.417 58.597 58.100 0.132 0.000 1.179 40 Y CB -1.146 37.354 38.460 0.067 0.000 0.998 40 Y HN 0.065 nan 8.280 nan 0.000 0.532 41 V N 0.653 120.643 119.914 0.127 0.000 2.252 41 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 41 V C 1.925 178.006 176.094 -0.020 0.000 1.056 41 V CA 2.376 64.700 62.300 0.041 0.000 1.022 41 V CB -0.575 31.276 31.823 0.046 0.000 0.641 41 V HN 0.360 nan 8.190 nan 0.000 0.445 42 D N 0.225 120.585 120.400 -0.066 0.000 2.144 42 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 42 D C 2.173 178.381 176.300 -0.153 0.000 0.978 42 D CA 1.492 55.438 54.000 -0.091 0.000 0.833 42 D CB -0.646 40.097 40.800 -0.094 0.000 0.961 42 D HN 0.483 nan 8.370 nan 0.000 0.470 43 G N 1.161 109.767 108.800 -0.324 0.000 2.459 43 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 43 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 43 G C 1.752 176.404 174.900 -0.414 0.000 1.183 43 G CA 1.449 46.079 45.100 -0.783 0.000 0.776 43 G HN 0.397 nan 8.290 nan 0.000 0.552 44 A N 0.967 123.658 122.820 -0.215 0.000 1.933 44 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 44 A C 2.294 179.969 177.584 0.150 0.000 1.175 44 A CA 1.908 53.957 52.037 0.020 0.000 0.628 44 A CB -0.395 18.514 19.000 -0.151 0.000 0.814 44 A HN 0.359 nan 8.150 nan 0.000 0.444 45 N N 0.433 119.218 118.700 0.142 0.000 2.171 45 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 45 N C 1.923 177.505 175.510 0.121 0.000 1.021 45 N CA 1.463 54.644 53.050 0.218 0.000 0.854 45 N CB -0.620 37.925 38.487 0.096 0.000 0.994 45 N HN 0.440 nan 8.380 nan 0.000 0.426 46 A N 1.015 123.852 122.820 0.027 0.000 1.940 46 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 46 A C 2.196 179.824 177.584 0.072 0.000 1.176 46 A CA 1.110 53.158 52.037 0.019 0.000 0.631 46 A CB -0.605 18.390 19.000 -0.009 0.000 0.814 46 A HN 0.237 nan 8.150 nan 0.000 0.446 47 L N -0.494 120.788 121.223 0.099 0.000 2.095 47 L HA 0.048 4.387 4.340 -0.001 0.000 0.204 47 L C 2.242 179.198 176.870 0.142 0.000 1.080 47 L CA 1.314 56.229 54.840 0.125 0.000 0.759 47 L CB -0.507 41.646 42.059 0.156 0.000 0.914 47 L HN 0.389 nan 8.230 nan 0.000 0.439 48 L N -0.698 120.637 121.223 0.186 0.000 2.012 48 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 48 L C 2.794 179.786 176.870 0.203 0.000 1.073 48 L CA 1.538 56.496 54.840 0.197 0.000 0.748 48 L CB -0.568 41.647 42.059 0.260 0.000 0.891 48 L HN 0.260 nan 8.230 nan 0.000 0.431 49 R N -0.028 120.619 120.500 0.245 0.000 2.081 49 R HA -0.205 4.134 4.340 -0.001 0.000 0.235 49 R C 2.349 178.716 176.300 0.113 0.000 1.131 49 R CA 1.457 57.671 56.100 0.191 0.000 0.960 49 R CB -0.311 30.057 30.300 0.112 0.000 0.856 49 R HN 0.305 nan 8.270 nan 0.000 0.436 50 K N 1.186 121.642 120.400 0.093 0.000 2.044 50 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 50 K C 2.059 178.700 176.600 0.069 0.000 1.049 50 K CA 1.435 57.765 56.287 0.072 0.000 0.927 50 K CB -0.117 32.425 32.500 0.071 0.000 0.713 50 K HN 0.142 nan 8.250 nan 0.000 0.443 51 L N 0.776 122.046 121.223 0.078 0.000 2.093 51 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 51 L C 2.107 179.009 176.870 0.055 0.000 1.085 51 L CA 0.997 55.876 54.840 0.064 0.000 0.755 51 L CB -0.488 41.611 42.059 0.067 0.000 0.904 51 L HN 0.273 nan 8.230 nan 0.000 0.435 52 D N 0.161 120.600 120.400 0.065 0.000 2.097 52 D HA -0.202 4.437 4.640 -0.001 0.000 0.195 52 D C 2.034 178.363 176.300 0.049 0.000 0.989 52 D CA 1.177 55.210 54.000 0.054 0.000 0.827 52 D CB 0.012 40.858 40.800 0.076 0.000 0.966 52 D HN 0.350 nan 8.370 nan 0.000 0.456 53 E N 0.378 120.611 120.200 0.055 0.000 2.085 53 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 53 E C 2.046 178.666 176.600 0.035 0.000 0.994 53 E CA 1.037 57.463 56.400 0.043 0.000 0.801 53 E CB -0.002 29.723 29.700 0.042 0.000 0.743 53 E HN 0.177 nan 8.360 nan 0.000 0.453 54 A N 0.803 123.645 122.820 0.036 0.000 1.969 54 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 54 A C 1.997 179.597 177.584 0.026 0.000 1.169 54 A CA 1.207 53.263 52.037 0.031 0.000 0.635 54 A CB -0.269 18.751 19.000 0.033 0.000 0.810 54 A HN 0.093 nan 8.150 nan 0.000 0.445 55 R N -0.318 120.198 120.500 0.027 0.000 2.093 55 R HA -0.047 4.292 4.340 -0.001 0.000 0.224 55 R C 1.998 178.310 176.300 0.019 0.000 1.101 55 R CA 1.397 57.510 56.100 0.022 0.000 0.979 55 R CB -0.218 30.094 30.300 0.020 0.000 0.877 55 R HN 0.670 nan 8.270 nan 0.000 0.441 56 E N 0.300 120.513 120.200 0.021 0.000 2.106 56 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 56 E C 1.557 178.167 176.600 0.017 0.000 0.984 56 E CA 1.513 57.924 56.400 0.019 0.000 0.806 56 E CB 0.061 29.774 29.700 0.022 0.000 0.750 56 E HN 0.277 nan 8.360 nan 0.000 0.458 57 S N 0.474 116.185 115.700 0.019 0.000 2.605 57 S HA 0.011 4.480 4.470 -0.001 0.000 0.217 57 S C 0.399 175.008 174.600 0.015 0.000 0.958 57 S CA 0.275 58.485 58.200 0.016 0.000 0.919 57 S CB 0.144 63.354 63.200 0.017 0.000 0.780 57 S HN 0.167 nan 8.310 nan 0.000 0.507 58 D N 1.809 122.218 120.400 0.016 0.000 2.702 58 D HA -0.161 4.479 4.640 -0.001 0.000 0.233 58 D C 0.200 176.509 176.300 0.015 0.000 1.164 58 D CA 1.385 55.394 54.000 0.015 0.000 0.638 58 D CB -1.507 39.301 40.800 0.012 0.000 1.041 58 D HN 0.755 nan 8.370 nan 0.000 0.422 59 T N -3.026 111.538 114.554 0.017 0.000 2.948 59 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 59 T C 0.049 174.761 174.700 0.019 0.000 1.019 59 T CA -1.098 61.012 62.100 0.017 0.000 1.013 59 T CB 1.454 70.332 68.868 0.018 0.000 1.117 59 T HN -0.071 nan 8.240 nan 0.000 0.533 60 D N 0.751 121.162 120.400 0.019 0.000 2.341 60 D HA 0.464 5.103 4.640 -0.001 0.000 0.245 60 D C 0.279 176.593 176.300 0.023 0.000 1.106 60 D CA -0.276 53.736 54.000 0.020 0.000 0.905 60 D CB 1.144 41.954 40.800 0.018 0.000 1.202 60 D HN 0.689 nan 8.370 nan 0.000 0.426 61 V N -1.435 118.495 119.914 0.026 0.000 3.074 61 V HA 0.460 4.580 4.120 -0.001 0.000 0.314 61 V C -0.263 175.849 176.094 0.030 0.000 1.117 61 V CA -1.140 61.178 62.300 0.030 0.000 1.014 61 V CB 2.119 33.964 31.823 0.037 0.000 1.057 61 V HN 0.279 nan 8.190 nan 0.000 0.438 62 D N 1.701 122.119 120.400 0.031 0.000 2.416 62 D HA 0.188 4.827 4.640 -0.001 0.000 0.240 62 D C 1.110 177.433 176.300 0.037 0.000 1.250 62 D CA 0.126 54.144 54.000 0.031 0.000 0.967 62 D CB 0.542 41.360 40.800 0.029 0.000 1.059 62 D HN 0.728 nan 8.370 nan 0.000 0.512 63 I N 1.123 121.715 120.570 0.036 0.000 2.876 63 I HA 0.006 4.175 4.170 -0.001 0.000 0.264 63 I C 2.054 178.197 176.117 0.044 0.000 1.204 63 I CA 0.131 61.456 61.300 0.042 0.000 1.485 63 I CB 0.015 38.038 38.000 0.039 0.000 1.103 63 I HN 0.109 nan 8.210 nan 0.000 0.446 64 K N 2.121 122.543 120.400 0.037 0.000 2.001 64 K HA -0.219 4.100 4.320 -0.001 0.000 0.214 64 K C 2.279 178.903 176.600 0.041 0.000 1.050 64 K CA 2.146 58.454 56.287 0.035 0.000 0.934 64 K CB -0.361 32.155 32.500 0.026 0.000 0.718 64 K HN 0.459 nan 8.250 nan 0.000 0.443 65 A N 0.930 123.773 122.820 0.039 0.000 1.883 65 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 65 A C 2.371 179.993 177.584 0.064 0.000 1.186 65 A CA 2.222 54.284 52.037 0.043 0.000 0.624 65 A CB -1.037 17.985 19.000 0.038 0.000 0.822 65 A HN 0.565 nan 8.150 nan 0.000 0.444 66 A N -0.333 122.528 122.820 0.068 0.000 1.883 66 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 66 A C 2.171 179.818 177.584 0.104 0.000 1.186 66 A CA 1.623 53.713 52.037 0.089 0.000 0.624 66 A CB -0.617 18.430 19.000 0.078 0.000 0.822 66 A HN 0.487 nan 8.150 nan 0.000 0.444 67 L N -1.138 120.137 121.223 0.087 0.000 2.179 67 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 67 L C 2.506 179.437 176.870 0.102 0.000 1.096 67 L CA 1.159 56.055 54.840 0.092 0.000 0.779 67 L CB -0.460 41.643 42.059 0.073 0.000 0.922 67 L HN 0.361 nan 8.230 nan 0.000 0.443 68 K N 0.335 120.788 120.400 0.088 0.000 2.026 68 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 68 K C 2.040 178.718 176.600 0.131 0.000 1.048 68 K CA 1.609 57.950 56.287 0.090 0.000 0.929 68 K CB -0.067 32.466 32.500 0.055 0.000 0.713 68 K HN 0.274 nan 8.250 nan 0.000 0.439 69 E N 0.880 121.162 120.200 0.136 0.000 2.072 69 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 69 E C 2.043 178.823 176.600 0.299 0.000 0.985 69 E CA 0.641 57.159 56.400 0.197 0.000 0.801 69 E CB 0.048 29.869 29.700 0.201 0.000 0.750 69 E HN 0.096 nan 8.360 nan 0.000 0.452 70 L N 0.876 122.243 121.223 0.239 0.000 2.083 70 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 70 L C 2.408 179.400 176.870 0.203 0.000 1.083 70 L CA 2.277 57.258 54.840 0.235 0.000 0.752 70 L CB -0.570 41.593 42.059 0.173 0.000 0.899 70 L HN 0.211 nan 8.230 nan 0.000 0.433 71 S N -1.374 114.432 115.700 0.176 0.000 2.402 71 S HA -0.224 4.246 4.470 -0.001 0.000 0.229 71 S C 2.043 176.732 174.600 0.149 0.000 1.021 71 S CA 1.011 59.294 58.200 0.138 0.000 0.974 71 S CB -1.181 62.090 63.200 0.119 0.000 0.800 71 S HN 0.486 nan 8.310 nan 0.000 0.484 72 F N 2.449 122.432 119.950 0.055 0.000 2.084 72 F HA 0.006 4.533 4.527 -0.001 0.000 0.296 72 F C 2.255 178.073 175.800 0.030 0.000 1.111 72 F CA 1.888 59.909 58.000 0.036 0.000 1.224 72 F CB -0.717 38.248 39.000 -0.058 0.000 0.991 72 F HN 0.258 nan 8.300 nan 0.000 0.471 73 H N -1.297 117.819 119.070 0.077 0.000 2.395 73 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 73 H C 2.258 177.492 175.328 -0.156 0.000 1.070 73 H CA 1.468 57.499 56.048 -0.028 0.000 1.356 73 H CB -0.117 29.769 29.762 0.207 0.000 1.401 73 H HN 0.156 nan 8.280 nan 0.000 0.524 74 V N 0.035 119.955 119.914 0.009 0.000 2.453 74 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 74 V C 2.600 178.641 176.094 -0.087 0.000 1.048 74 V CA 1.705 63.949 62.300 -0.093 0.000 1.049 74 V CB -0.875 30.942 31.823 -0.010 0.000 0.672 74 V HN 0.627 nan 8.190 nan 0.000 0.457 75 G N 0.430 109.148 108.800 -0.136 0.000 2.446 75 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 75 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 75 G C 1.664 176.240 174.900 -0.539 0.000 1.168 75 G CA 1.018 45.976 45.100 -0.238 0.000 0.771 75 G HN 0.563 nan 8.290 nan 0.000 0.551 76 G N 0.063 108.288 108.800 -0.958 0.000 2.491 76 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.218 76 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.218 76 G C 1.649 176.200 174.900 -0.581 0.000 1.180 76 G CA 1.319 45.389 45.100 -1.716 0.000 0.774 76 G HN 0.471 nan 8.290 nan 0.000 0.562 77 Y N 1.109 121.224 120.300 -0.308 0.000 2.097 77 Y HA -0.151 4.398 4.550 -0.001 0.000 0.282 77 Y C 2.881 178.789 175.900 0.013 0.000 1.152 77 Y CA 1.989 60.085 58.100 -0.007 0.000 1.136 77 Y CB -0.413 37.955 38.460 -0.155 0.000 0.975 77 Y HN 0.043 nan 8.280 nan 0.000 0.498 78 V N 0.525 120.412 119.914 -0.044 0.000 2.307 78 V HA -0.313 3.807 4.120 -0.001 0.000 0.245 78 V C 2.459 178.463 176.094 -0.149 0.000 1.045 78 V CA 2.061 64.350 62.300 -0.019 0.000 1.024 78 V CB -0.771 31.087 31.823 0.060 0.000 0.651 78 V HN 0.456 nan 8.190 nan 0.000 0.449 79 L N -0.942 120.000 121.223 -0.468 0.000 2.056 79 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 79 L C 2.558 179.030 176.870 -0.664 0.000 1.078 79 L CA 1.657 56.004 54.840 -0.821 0.000 0.749 79 L CB -0.721 40.277 42.059 -1.769 0.000 0.901 79 L HN 0.385 nan 8.230 nan 0.000 0.433 80 H N -0.988 117.707 119.070 -0.626 0.000 2.387 80 H HA -0.186 4.370 4.556 -0.001 0.000 0.299 80 H C 1.869 176.749 175.328 -0.747 0.000 1.090 80 H CA 1.417 57.013 56.048 -0.752 0.000 1.332 80 H CB -0.030 29.039 29.762 -1.154 0.000 1.386 80 H HN 0.087 nan 8.280 nan 0.000 0.516 81 L N -0.341 120.705 121.223 -0.295 0.000 1.989 81 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 81 L C 1.550 178.382 176.870 -0.063 0.000 1.071 81 L CA 1.678 56.464 54.840 -0.090 0.000 0.749 81 L CB -0.715 41.232 42.059 -0.186 0.000 0.890 81 L HN 0.140 nan 8.230 nan 0.000 0.431 82 F N -1.712 118.161 119.950 -0.129 0.000 2.293 82 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 82 F C 2.183 178.002 175.800 0.032 0.000 1.086 82 F CA 1.208 59.187 58.000 -0.036 0.000 1.375 82 F CB -0.736 38.236 39.000 -0.047 0.000 1.045 82 F HN 0.145 nan 8.300 nan 0.000 0.516 83 F N -0.256 119.652 119.950 -0.070 0.000 2.051 83 F HA -0.201 4.325 4.527 -0.001 0.000 0.296 83 F C 1.977 177.801 175.800 0.038 0.000 1.122 83 F CA 1.414 59.356 58.000 -0.096 0.000 1.201 83 F CB -1.081 37.706 39.000 -0.356 0.000 0.978 83 F HN -0.017 nan 8.300 nan 0.000 0.472 84 W N 0.214 121.552 121.300 0.064 0.000 2.325 84 W HA -0.135 4.524 4.660 -0.001 0.000 0.299 84 W C 2.631 179.111 176.519 -0.065 0.000 1.215 84 W CA 0.610 57.914 57.345 -0.068 0.000 1.244 84 W CB -1.149 28.274 29.460 -0.061 0.000 1.140 84 W HN 0.185 nan 8.180 nan 0.000 0.523 85 G N 0.671 109.562 108.800 0.152 0.000 2.421 85 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 85 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 85 G C 1.001 175.938 174.900 0.062 0.000 1.143 85 G CA 0.973 46.105 45.100 0.053 0.000 0.784 85 G HN 0.480 nan 8.290 nan 0.000 0.541 86 N N -0.585 118.160 118.700 0.075 0.000 2.320 86 N HA 0.254 4.993 4.740 -0.001 0.000 0.237 86 N C 0.104 175.581 175.510 -0.054 0.000 1.129 86 N CA -0.171 52.893 53.050 0.022 0.000 0.854 86 N CB 0.216 38.741 38.487 0.065 0.000 1.083 86 N HN 0.235 nan 8.380 nan 0.000 0.504 87 M N 0.020 119.619 119.600 -0.001 0.000 2.716 87 M HA 0.619 5.099 4.480 -0.001 0.000 0.307 87 M C 0.010 176.334 176.300 0.041 0.000 1.223 87 M CA -0.772 54.489 55.300 -0.065 0.000 0.871 87 M CB 2.561 35.115 32.600 -0.077 0.000 1.739 87 M HN 0.149 nan 8.290 nan 0.000 0.475 88 G N 0.272 108.985 108.800 -0.145 0.000 2.548 88 G HA2 0.563 4.523 3.960 -0.001 0.000 0.301 88 G HA3 0.563 4.523 3.960 -0.001 0.000 0.301 88 G C -3.367 171.372 174.900 -0.268 0.000 1.349 88 G CA -0.989 43.987 45.100 -0.206 0.000 0.792 88 G HN 0.301 nan 8.290 nan 0.000 0.481 89 P HA 0.217 nan 4.420 nan 0.000 0.263 89 P C 0.883 178.135 177.300 -0.080 0.000 1.175 89 P CA 0.844 63.861 63.100 -0.139 0.000 0.761 89 P CB 1.019 32.669 31.700 -0.084 0.000 0.794 90 A N 3.667 126.472 122.820 -0.024 0.000 1.972 90 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 90 A C 1.459 179.044 177.584 0.001 0.000 1.169 90 A CA 2.107 54.141 52.037 -0.006 0.000 0.635 90 A CB -1.252 17.834 19.000 0.143 0.000 0.810 90 A HN 0.691 nan 8.150 nan 0.000 0.446 91 D N -1.317 119.088 120.400 0.009 0.000 2.349 91 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 91 D C 1.176 177.477 176.300 0.003 0.000 1.029 91 D CA 0.876 54.883 54.000 0.012 0.000 0.879 91 D CB 0.024 40.832 40.800 0.013 0.000 0.906 91 D HN 0.598 nan 8.370 nan 0.000 0.528 92 E N -0.909 119.285 120.200 -0.009 0.000 2.539 92 E HA 0.222 4.572 4.350 -0.001 0.000 0.215 92 E C -0.133 176.464 176.600 -0.005 0.000 0.965 92 E CA -0.187 56.211 56.400 -0.004 0.000 1.019 92 E CB 0.733 30.430 29.700 -0.005 0.000 1.059 92 E HN 0.272 nan 8.360 nan 0.000 0.496 93 C N -1.091 118.193 119.300 -0.026 0.000 3.327 93 C HA 0.843 5.302 4.460 -0.001 0.000 0.366 93 C C 1.122 176.094 174.990 -0.030 0.000 2.438 93 C CA -0.165 58.826 59.018 -0.045 0.000 1.438 93 C CB 0.749 28.414 27.740 -0.125 0.000 2.876 93 C HN 0.546 nan 8.230 nan 0.000 0.483 94 G N -0.063 108.693 108.800 -0.073 0.000 2.539 94 G HA2 0.357 4.316 3.960 -0.001 0.000 0.256 94 G HA3 0.357 4.316 3.960 -0.001 0.000 0.256 94 G C 0.568 175.597 174.900 0.214 0.000 1.233 94 G CA 0.380 45.493 45.100 0.023 0.000 0.936 94 G HN 2.816 nan 8.290 nan 0.000 0.571 95 G N -0.895 108.007 108.800 0.169 0.000 2.601 95 G HA2 0.281 4.241 3.960 -0.001 0.000 0.261 95 G HA3 0.281 4.241 3.960 -0.001 0.000 0.261 95 G C 0.041 174.982 174.900 0.069 0.000 1.289 95 G CA 1.533 46.690 45.100 0.095 0.000 0.920 95 G HN 2.189 nan 8.290 nan 0.000 0.571 96 E N 0.272 120.274 120.200 -0.331 0.000 2.339 96 E HA 0.720 5.070 4.350 -0.001 0.000 0.262 96 E C -2.623 173.380 176.600 -0.996 0.000 0.934 96 E CA -2.042 53.758 56.400 -0.999 0.000 0.802 96 E CB 2.492 31.198 29.700 -1.658 0.000 1.275 96 E HN 0.553 nan 8.360 nan 0.000 0.427 97 P HA 0.056 nan 4.420 nan 0.000 0.276 97 P C -0.594 176.434 177.300 -0.452 0.000 1.261 97 P CA -0.265 62.323 63.100 -0.853 0.000 0.800 97 P CB 1.155 32.249 31.700 -1.011 0.000 1.066 98 S N -1.862 113.701 115.700 -0.229 0.000 2.806 98 S HA 0.791 5.261 4.470 -0.001 0.000 0.306 98 S C 0.353 174.917 174.600 -0.060 0.000 1.167 98 S CA -0.026 58.090 58.200 -0.141 0.000 0.847 98 S CB 0.912 64.053 63.200 -0.099 0.000 1.216 98 S HN 0.930 nan 8.310 nan 0.000 0.532 99 G N 1.249 110.032 108.800 -0.028 0.000 2.562 99 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.250 99 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.250 99 G C 0.344 175.283 174.900 0.065 0.000 1.269 99 G CA 0.382 45.493 45.100 0.019 0.000 0.919 99 G HN 0.834 nan 8.290 nan 0.000 0.574 100 K N -0.636 119.844 120.400 0.133 0.000 2.032 100 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 100 K C 2.688 179.537 176.600 0.415 0.000 1.048 100 K CA 1.663 58.112 56.287 0.269 0.000 0.927 100 K CB -0.270 32.377 32.500 0.245 0.000 0.712 100 K HN 0.346 nan 8.250 nan 0.000 0.441 101 L N 1.396 122.817 121.223 0.329 0.000 2.013 101 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 101 L C 2.259 179.093 176.870 -0.059 0.000 1.073 101 L CA 2.093 56.941 54.840 0.013 0.000 0.753 101 L CB -0.797 41.206 42.059 -0.093 0.000 0.890 101 L HN 0.178 nan 8.230 nan 0.000 0.432 102 A N -0.886 121.889 122.820 -0.075 0.000 1.908 102 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 102 A C 2.136 179.705 177.584 -0.026 0.000 1.181 102 A CA 2.007 53.973 52.037 -0.118 0.000 0.627 102 A CB -0.695 18.219 19.000 -0.143 0.000 0.818 102 A HN 0.663 nan 8.150 nan 0.000 0.445 103 E N -1.611 118.609 120.200 0.034 0.000 2.072 103 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 103 E C 1.847 178.445 176.600 -0.004 0.000 0.985 103 E CA 1.433 57.839 56.400 0.010 0.000 0.801 103 E CB -0.315 29.388 29.700 0.006 0.000 0.750 103 E HN 0.795 nan 8.360 nan 0.000 0.452 104 Y N 0.751 121.074 120.300 0.039 0.000 2.242 104 Y HA -0.129 4.421 4.550 -0.001 0.000 0.291 104 Y C 2.145 178.076 175.900 0.052 0.000 1.137 104 Y CA 0.924 59.056 58.100 0.054 0.000 1.181 104 Y CB -0.049 38.443 38.460 0.052 0.000 0.989 104 Y HN 0.009 nan 8.280 nan 0.000 0.527 105 I N -0.347 120.306 120.570 0.139 0.000 2.286 105 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 105 I C 2.243 178.512 176.117 0.254 0.000 1.115 105 I CA 1.361 62.770 61.300 0.182 0.000 1.392 105 I CB -0.291 37.632 38.000 -0.129 0.000 1.065 105 I HN 0.300 nan 8.210 nan 0.000 0.418 106 E N 1.086 121.359 120.200 0.122 0.000 2.051 106 E HA -0.286 4.064 4.350 -0.001 0.000 0.192 106 E C 2.160 178.810 176.600 0.084 0.000 0.991 106 E CA 1.731 58.190 56.400 0.099 0.000 0.799 106 E CB -0.025 29.697 29.700 0.036 0.000 0.748 106 E HN 0.529 nan 8.360 nan 0.000 0.449 107 K N 0.306 120.725 120.400 0.031 0.000 2.167 107 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 107 K C 1.366 177.965 176.600 -0.002 0.000 1.052 107 K CA 1.554 57.833 56.287 -0.013 0.000 0.956 107 K CB 0.224 32.667 32.500 -0.096 0.000 0.735 107 K HN -0.078 nan 8.250 nan 0.000 0.451 108 D N -0.211 120.196 120.400 0.011 0.000 2.240 108 D HA 0.013 4.652 4.640 -0.001 0.000 0.206 108 D C 1.034 177.142 176.300 -0.320 0.000 0.963 108 D CA 0.898 54.810 54.000 -0.147 0.000 0.863 108 D CB 0.151 40.834 40.800 -0.195 0.000 0.973 108 D HN 0.283 nan 8.370 nan 0.000 0.501 109 F N -0.835 119.185 119.950 0.116 0.000 2.724 109 F HA 0.292 4.818 4.527 -0.001 0.000 0.306 109 F C 1.963 177.812 175.800 0.080 0.000 1.100 109 F CA 0.291 58.365 58.000 0.123 0.000 1.255 109 F CB 1.020 40.129 39.000 0.183 0.000 1.072 109 F HN 0.024 nan 8.300 nan 0.000 0.589 110 G N 0.510 109.430 108.800 0.200 0.000 2.383 110 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.229 110 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.229 110 G C 0.332 175.305 174.900 0.121 0.000 1.089 110 G CA 0.253 45.428 45.100 0.126 0.000 0.640 110 G HN 0.754 nan 8.290 nan 0.000 0.510 111 S N -1.551 114.246 115.700 0.162 0.000 2.611 111 S HA 0.634 5.104 4.470 -0.001 0.000 0.268 111 S C 0.276 174.970 174.600 0.156 0.000 1.156 111 S CA 0.332 58.611 58.200 0.131 0.000 0.817 111 S CB 1.035 64.289 63.200 0.089 0.000 1.122 111 S HN 1.184 nan 8.310 nan 0.000 0.466 112 F N 1.787 121.732 119.950 -0.009 0.000 2.134 112 F HA 0.047 4.573 4.527 -0.001 0.000 0.299 112 F C 2.126 177.905 175.800 -0.035 0.000 1.097 112 F CA 2.260 60.238 58.000 -0.037 0.000 1.264 112 F CB -0.526 38.400 39.000 -0.122 0.000 1.001 112 F HN 0.781 nan 8.300 nan 0.000 0.479 113 E N 0.165 120.332 120.200 -0.056 0.000 2.049 113 E HA -0.264 4.086 4.350 -0.001 0.000 0.198 113 E C 2.224 178.687 176.600 -0.229 0.000 1.007 113 E CA 1.671 57.962 56.400 -0.181 0.000 0.809 113 E CB -0.366 29.301 29.700 -0.054 0.000 0.749 113 E HN 0.184 nan 8.360 nan 0.000 0.450 114 R N 0.003 120.451 120.500 -0.086 0.000 2.094 114 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 114 R C 2.106 178.332 176.300 -0.123 0.000 1.137 114 R CA 1.614 57.697 56.100 -0.028 0.000 0.943 114 R CB -1.050 29.320 30.300 0.117 0.000 0.850 114 R HN 0.290 nan 8.270 nan 0.000 0.433 115 F N 1.185 120.912 119.950 -0.371 0.000 2.043 115 F HA -0.229 4.297 4.527 -0.000 0.000 0.297 115 F C 2.377 177.841 175.800 -0.560 0.000 1.121 115 F CA 2.382 59.914 58.000 -0.781 0.000 1.199 115 F CB -0.667 37.753 39.000 -0.967 0.000 0.968 115 F HN 0.053 nan 8.300 nan 0.000 0.478 116 R N 0.555 120.401 120.500 -1.090 0.000 2.117 116 R HA -0.243 4.096 4.340 -0.001 0.000 0.243 116 R C 2.503 178.412 176.300 -0.651 0.000 1.143 116 R CA 2.117 57.456 56.100 -1.267 0.000 0.968 116 R CB -0.419 29.059 30.300 -1.370 0.000 0.863 116 R HN 0.435 nan 8.270 nan 0.000 0.444 117 K N 0.286 120.420 120.400 -0.442 0.000 2.044 117 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 117 K C 1.770 178.290 176.600 -0.135 0.000 1.049 117 K CA 1.449 57.605 56.287 -0.218 0.000 0.945 117 K CB 0.030 32.438 32.500 -0.154 0.000 0.724 117 K HN 0.237 nan 8.250 nan 0.000 0.440 118 E N -0.150 119.964 120.200 -0.143 0.000 2.058 118 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 118 E C 1.862 178.430 176.600 -0.054 0.000 0.997 118 E CA 1.346 57.718 56.400 -0.047 0.000 0.801 118 E CB -0.190 29.553 29.700 0.072 0.000 0.746 118 E HN 0.270 nan 8.360 nan 0.000 0.450 119 F N 1.362 121.111 119.950 -0.335 0.000 2.171 119 F HA -0.191 4.335 4.527 -0.001 0.000 0.300 119 F C 2.394 178.178 175.800 -0.027 0.000 1.090 119 F CA 1.267 59.138 58.000 -0.215 0.000 1.293 119 F CB -0.019 38.722 39.000 -0.432 0.000 1.013 119 F HN -0.132 nan 8.300 nan 0.000 0.486 120 S N -0.181 115.600 115.700 0.134 0.000 2.383 120 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 120 S C 1.837 176.416 174.600 -0.035 0.000 1.026 120 S CA 1.270 59.544 58.200 0.123 0.000 0.981 120 S CB -0.343 62.980 63.200 0.206 0.000 0.818 120 S HN 0.514 nan 8.310 nan 0.000 0.472 121 Q N 0.949 120.717 119.800 -0.052 0.000 2.124 121 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 121 Q C 2.488 178.422 176.000 -0.109 0.000 0.977 121 Q CA 1.299 57.061 55.803 -0.068 0.000 0.850 121 Q CB -0.383 28.326 28.738 -0.047 0.000 0.901 121 Q HN 0.590 nan 8.270 nan 0.000 0.429 122 A N 1.285 124.011 122.820 -0.156 0.000 1.902 122 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 122 A C 2.287 179.725 177.584 -0.244 0.000 1.181 122 A CA 1.664 53.580 52.037 -0.200 0.000 0.623 122 A CB -0.700 18.139 19.000 -0.268 0.000 0.818 122 A HN 0.398 nan 8.150 nan 0.000 0.443 123 A N -0.031 122.603 122.820 -0.310 0.000 1.854 123 A HA -0.006 4.313 4.320 -0.001 0.000 0.214 123 A C 2.119 179.592 177.584 -0.185 0.000 1.192 123 A CA 1.401 53.272 52.037 -0.277 0.000 0.611 123 A CB -0.615 18.203 19.000 -0.302 0.000 0.832 123 A HN 0.462 nan 8.150 nan 0.000 0.442 124 I N 0.829 121.312 120.570 -0.146 0.000 2.226 124 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 124 I C 2.531 178.584 176.117 -0.106 0.000 1.100 124 I CA 1.750 62.979 61.300 -0.119 0.000 1.374 124 I CB -0.221 37.727 38.000 -0.086 0.000 1.057 124 I HN 0.494 nan 8.210 nan 0.000 0.413 125 S N 0.703 116.341 115.700 -0.102 0.000 2.593 125 S HA 0.293 4.762 4.470 -0.001 0.000 0.217 125 S C 1.040 175.583 174.600 -0.096 0.000 0.966 125 S CA -0.201 57.947 58.200 -0.086 0.000 0.914 125 S CB -0.321 62.835 63.200 -0.073 0.000 0.776 125 S HN 0.243 nan 8.310 nan 0.000 0.523 126 A N 1.998 124.747 122.820 -0.117 0.000 2.524 126 A HA 0.225 4.545 4.320 -0.001 0.000 0.250 126 A C 0.220 177.724 177.584 -0.134 0.000 1.078 126 A CA -0.229 51.731 52.037 -0.128 0.000 0.761 126 A CB -0.117 18.791 19.000 -0.154 0.000 1.012 126 A HN 0.609 nan 8.150 nan 0.000 0.500 127 E N 2.306 122.429 120.200 -0.129 0.000 2.029 127 E HA 0.414 4.764 4.350 -0.001 0.000 0.276 127 E C 1.055 177.546 176.600 -0.183 0.000 1.163 127 E CA 0.669 56.990 56.400 -0.132 0.000 0.909 127 E CB 0.158 29.793 29.700 -0.109 0.000 1.046 127 E HN 1.224 nan 8.360 nan 0.000 0.406 128 G N 3.218 111.897 108.800 -0.202 0.000 2.525 128 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 128 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 128 G C -0.126 174.517 174.900 -0.428 0.000 1.238 128 G CA -0.466 44.461 45.100 -0.288 0.000 0.926 128 G HN 0.483 nan 8.290 nan 0.000 0.574 129 S N 1.007 116.298 115.700 -0.682 0.000 2.537 129 S HA 0.562 5.031 4.470 -0.001 0.000 0.286 129 S C 0.869 174.931 174.600 -0.897 0.000 1.299 129 S CA 1.129 58.595 58.200 -1.223 0.000 1.067 129 S CB 0.789 62.637 63.200 -2.254 0.000 0.864 129 S HN 2.203 nan 8.310 nan 0.000 0.494 130 G N 1.470 109.819 108.800 -0.751 0.000 2.356 130 G HA2 0.469 4.429 3.960 -0.001 0.000 0.281 130 G HA3 0.469 4.429 3.960 -0.001 0.000 0.281 130 G C -2.517 172.224 174.900 -0.265 0.000 1.246 130 G CA -0.922 44.037 45.100 -0.234 0.000 0.889 130 G HN 0.571 nan 8.290 nan 0.000 0.486 131 W N -0.331 120.913 121.300 -0.094 0.000 3.107 131 W HA 0.750 5.410 4.660 -0.000 0.000 0.331 131 W C 0.013 176.419 176.519 -0.188 0.000 1.204 131 W CA -0.354 56.913 57.345 -0.131 0.000 1.184 131 W CB 2.248 31.648 29.460 -0.099 0.000 1.421 131 W HN 0.927 nan 8.180 nan 0.000 0.544 132 A N 1.694 124.474 122.820 -0.067 0.000 2.292 132 A HA 0.873 5.193 4.320 -0.001 0.000 0.319 132 A C -1.325 176.278 177.584 0.032 0.000 1.206 132 A CA -0.641 51.228 52.037 -0.279 0.000 0.835 132 A CB 0.804 19.229 19.000 -0.959 0.000 1.164 132 A HN 0.500 nan 8.150 nan 0.000 0.505 133 V N 3.401 123.434 119.914 0.198 0.000 2.577 133 V HA 0.362 4.482 4.120 -0.001 0.000 0.303 133 V C -0.690 175.714 176.094 0.517 0.000 1.042 133 V CA -0.554 61.965 62.300 0.365 0.000 0.872 133 V CB 1.512 33.430 31.823 0.157 0.000 0.998 133 V HN 0.876 nan 8.190 nan 0.000 0.423 134 L N 4.301 125.862 121.223 0.563 0.000 2.312 134 L HA 0.851 5.190 4.340 -0.001 0.000 0.281 134 L C 0.177 177.244 176.870 0.328 0.000 1.070 134 L CA 1.248 56.375 54.840 0.478 0.000 0.805 134 L CB 1.599 43.881 42.059 0.372 0.000 1.174 134 L HN 0.920 nan 8.230 nan 0.000 0.434 135 T N 2.839 117.609 114.554 0.359 0.000 2.645 135 T HA 0.508 4.857 4.350 -0.001 0.000 0.300 135 T C -2.113 172.786 174.700 0.332 0.000 1.210 135 T CA -0.345 61.948 62.100 0.323 0.000 1.034 135 T CB 0.787 69.888 68.868 0.388 0.000 1.537 135 T HN 0.490 nan 8.240 nan 0.000 0.492 136 Y N 0.334 120.670 120.300 0.060 0.000 2.401 136 Y HA 0.575 5.125 4.550 -0.001 0.000 0.330 136 Y C -0.743 174.896 175.900 -0.434 0.000 1.071 136 Y CA -1.373 56.648 58.100 -0.133 0.000 1.049 136 Y CB 1.389 39.836 38.460 -0.022 0.000 1.239 136 Y HN 0.818 nan 8.280 nan 0.000 0.437 137 C N 8.963 127.555 119.300 -1.181 0.000 2.116 137 C HA 0.194 4.653 4.460 -0.001 0.000 0.367 137 C C 1.454 175.641 174.990 -1.339 0.000 1.039 137 C CA -0.040 58.286 59.018 -1.152 0.000 1.465 137 C CB -1.585 25.671 27.740 -0.807 0.000 1.783 137 C HN 1.087 nan 8.230 nan 0.000 0.470 138 Q N 2.715 121.714 119.800 -1.336 0.000 2.160 138 Q HA -0.372 3.968 4.340 -0.001 0.000 0.219 138 Q C 1.819 177.633 176.000 -0.310 0.000 1.051 138 Q CA 2.257 57.720 55.803 -0.566 0.000 0.929 138 Q CB -0.546 28.025 28.738 -0.279 0.000 1.059 138 Q HN 0.728 nan 8.270 nan 0.000 0.428 139 R N 0.645 120.994 120.500 -0.251 0.000 2.082 139 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 139 R C 2.472 178.728 176.300 -0.073 0.000 1.136 139 R CA 2.261 58.302 56.100 -0.099 0.000 0.935 139 R CB -0.639 29.645 30.300 -0.025 0.000 0.842 139 R HN 0.683 nan 8.270 nan 0.000 0.430 140 T N -3.021 111.472 114.554 -0.101 0.000 3.086 140 T HA 0.117 4.467 4.350 -0.001 0.000 0.250 140 T C 0.095 174.776 174.700 -0.030 0.000 1.074 140 T CA 0.460 62.543 62.100 -0.027 0.000 0.988 140 T CB 0.044 68.943 68.868 0.051 0.000 0.988 140 T HN 0.367 nan 8.240 nan 0.000 0.530 141 D N 1.039 121.363 120.400 -0.128 0.000 2.746 141 D HA -0.167 4.473 4.640 -0.001 0.000 0.236 141 D C -0.432 176.030 176.300 0.271 0.000 1.129 141 D CA 0.571 54.630 54.000 0.098 0.000 0.691 141 D CB -1.163 39.777 40.800 0.233 0.000 1.077 141 D HN 0.670 nan 8.370 nan 0.000 0.432 142 R N -0.075 120.404 120.500 -0.035 0.000 2.686 142 R HA 0.601 4.941 4.340 -0.001 0.000 0.286 142 R C -0.177 176.132 176.300 0.016 0.000 0.969 142 R CA -1.118 55.031 56.100 0.082 0.000 0.898 142 R CB 1.257 31.594 30.300 0.062 0.000 1.183 142 R HN 0.055 nan 8.270 nan 0.000 0.456 143 L N 3.295 124.676 121.223 0.264 0.000 2.455 143 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 143 L C -0.292 176.838 176.870 0.433 0.000 1.174 143 L CA 0.576 55.592 54.840 0.294 0.000 0.869 143 L CB 0.152 42.425 42.059 0.357 0.000 1.130 143 L HN 0.422 nan 8.230 nan 0.000 0.474 144 F N 3.266 123.412 119.950 0.327 0.000 2.492 144 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 144 F C 0.311 176.351 175.800 0.400 0.000 1.079 144 F CA -1.128 57.058 58.000 0.311 0.000 0.967 144 F CB 2.137 41.300 39.000 0.271 0.000 1.169 144 F HN 0.244 nan 8.300 nan 0.000 0.472 145 I N 3.889 124.809 120.570 0.583 0.000 2.392 145 I HA 0.366 4.536 4.170 -0.001 0.000 0.295 145 I C -0.394 175.886 176.117 0.271 0.000 0.985 145 I CA -0.684 60.900 61.300 0.472 0.000 1.221 145 I CB 1.754 40.034 38.000 0.467 0.000 1.366 145 I HN 0.470 nan 8.210 nan 0.000 0.467 146 M N 4.835 124.566 119.600 0.218 0.000 2.535 146 M HA 0.505 4.984 4.480 -0.001 0.000 0.314 146 M C -0.820 175.509 176.300 0.048 0.000 1.153 146 M CA -0.745 54.613 55.300 0.098 0.000 0.924 146 M CB 2.045 34.690 32.600 0.075 0.000 1.710 146 M HN 0.466 nan 8.290 nan 0.000 0.451 147 Q N 2.527 122.329 119.800 0.003 0.000 2.431 147 Q HA 0.470 4.809 4.340 -0.001 0.000 0.249 147 Q C -1.668 174.334 176.000 0.004 0.000 1.025 147 Q CA -0.525 55.265 55.803 -0.021 0.000 0.835 147 Q CB 1.360 30.065 28.738 -0.054 0.000 1.207 147 Q HN 0.774 nan 8.270 nan 0.000 0.490 148 V N 4.506 124.452 119.914 0.055 0.000 2.432 148 V HA 0.180 4.300 4.120 -0.001 0.000 0.271 148 V C 0.203 176.355 176.094 0.097 0.000 1.046 148 V CA -0.267 62.082 62.300 0.081 0.000 0.945 148 V CB 1.152 33.040 31.823 0.108 0.000 0.992 148 V HN 0.752 nan 8.190 nan 0.000 0.471 149 E N 3.852 124.070 120.200 0.031 0.000 2.319 149 E HA 0.392 4.741 4.350 -0.001 0.000 0.268 149 E C 0.199 176.812 176.600 0.023 0.000 1.050 149 E CA -0.536 55.847 56.400 -0.028 0.000 0.878 149 E CB 1.240 30.898 29.700 -0.072 0.000 1.066 149 E HN 0.608 nan 8.360 nan 0.000 0.406 150 K N 0.365 120.708 120.400 -0.094 0.000 1.824 150 K HA -0.277 4.042 4.320 -0.001 0.000 0.120 150 K C 0.765 177.533 176.600 0.279 0.000 1.268 150 K CA 1.885 58.190 56.287 0.031 0.000 0.420 150 K CB -0.689 31.921 32.500 0.184 0.000 0.586 150 K HN 0.647 nan 8.250 nan 0.000 0.907 151 H N 0.638 119.930 119.070 0.369 0.000 2.784 151 H HA 0.171 4.727 4.556 -0.001 0.000 0.273 151 H C 0.329 175.626 175.328 -0.051 0.000 1.112 151 H CA 0.771 56.858 56.048 0.064 0.000 1.162 151 H CB 0.219 29.808 29.762 -0.288 0.000 1.586 151 H HN 0.573 nan 8.280 nan 0.000 0.548 152 N N -0.752 118.025 118.700 0.128 0.000 2.066 152 N HA -0.003 4.736 4.740 -0.001 0.000 0.223 152 N C -0.927 174.624 175.510 0.068 0.000 1.403 152 N CA 0.094 53.194 53.050 0.082 0.000 0.766 152 N CB 0.190 38.750 38.487 0.121 0.000 1.207 152 N HN -0.141 nan 8.380 nan 0.000 0.545 153 V N 1.747 121.696 119.914 0.059 0.000 2.555 153 V HA 0.449 4.569 4.120 -0.001 0.000 0.302 153 V C -0.113 175.986 176.094 0.007 0.000 1.038 153 V CA -0.635 61.682 62.300 0.028 0.000 0.887 153 V CB 1.440 33.273 31.823 0.017 0.000 0.991 153 V HN 0.300 nan 8.190 nan 0.000 0.434 154 N N 1.120 119.815 118.700 -0.008 0.000 2.756 154 N HA -0.145 4.594 4.740 -0.001 0.000 0.248 154 N C -0.583 174.912 175.510 -0.025 0.000 1.062 154 N CA 1.186 54.222 53.050 -0.023 0.000 0.696 154 N CB -0.796 37.674 38.487 -0.028 0.000 0.946 154 N HN 0.819 nan 8.380 nan 0.000 0.548 155 V N -1.084 118.817 119.914 -0.023 0.000 2.628 155 V HA 0.627 4.746 4.120 -0.001 0.000 0.306 155 V C 0.457 176.520 176.094 -0.052 0.000 1.045 155 V CA -1.011 61.271 62.300 -0.030 0.000 0.905 155 V CB 1.949 33.760 31.823 -0.020 0.000 0.997 155 V HN 0.168 nan 8.190 nan 0.000 0.436 156 I N 8.149 128.658 120.570 -0.102 0.000 2.379 156 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 156 I C -1.823 174.265 176.117 -0.049 0.000 1.063 156 I CA -1.616 59.569 61.300 -0.192 0.000 1.351 156 I CB 1.171 38.831 38.000 -0.567 0.000 1.410 156 I HN 0.565 nan 8.210 nan 0.000 0.505 157 P HA -0.103 nan 4.420 nan 0.000 0.266 157 P C 0.430 177.921 177.300 0.318 0.000 1.195 157 P CA 0.574 63.752 63.100 0.131 0.000 0.768 157 P CB 0.633 32.394 31.700 0.102 0.000 0.838 158 H N -0.709 118.468 119.070 0.178 0.000 4.407 158 H HA -0.165 4.391 4.556 -0.001 0.000 0.114 158 H C -0.518 174.974 175.328 0.273 0.000 0.643 158 H CA 0.440 56.612 56.048 0.208 0.000 1.216 158 H CB -1.403 28.486 29.762 0.212 0.000 0.587 158 H HN 0.249 nan 8.280 nan 0.000 0.633 159 F N 3.402 123.374 119.950 0.037 0.000 2.429 159 F HA 0.342 4.869 4.527 -0.000 0.000 0.348 159 F C 1.325 177.099 175.800 -0.043 0.000 1.109 159 F CA 0.318 58.320 58.000 0.003 0.000 1.232 159 F CB 0.468 39.510 39.000 0.069 0.000 1.157 159 F HN -0.020 nan 8.300 nan 0.000 0.564 160 R N 3.393 123.924 120.500 0.051 0.000 2.598 160 R HA 0.546 4.885 4.340 -0.001 0.000 0.279 160 R C -0.675 175.621 176.300 -0.006 0.000 0.984 160 R CA -0.960 55.131 56.100 -0.015 0.000 0.999 160 R CB 1.606 31.893 30.300 -0.023 0.000 1.114 160 R HN 0.541 nan 8.270 nan 0.000 0.493 161 I N 3.104 123.576 120.570 -0.163 0.000 2.371 161 I HA 0.038 4.207 4.170 -0.001 0.000 0.290 161 I C 1.256 177.371 176.117 -0.004 0.000 1.028 161 I CA 0.009 61.175 61.300 -0.223 0.000 1.345 161 I CB 0.870 38.390 38.000 -0.800 0.000 1.407 161 I HN 0.461 nan 8.210 nan 0.000 0.501 162 L N 6.202 127.487 121.223 0.103 0.000 2.433 162 L HA 0.382 4.722 4.340 -0.001 0.000 0.200 162 L C 0.224 177.214 176.870 0.201 0.000 1.059 162 L CA 0.384 55.329 54.840 0.175 0.000 0.835 162 L CB 0.429 42.572 42.059 0.140 0.000 1.076 162 L HN 0.439 nan 8.230 nan 0.000 0.481 163 L N 0.352 121.696 121.223 0.201 0.000 2.445 163 L HA 0.647 4.987 4.340 -0.001 0.000 0.262 163 L C -1.812 175.242 176.870 0.307 0.000 0.974 163 L CA -0.430 54.541 54.840 0.217 0.000 0.822 163 L CB 2.980 45.125 42.059 0.143 0.000 1.339 163 L HN -0.279 nan 8.230 nan 0.000 0.409 164 V N 4.586 124.713 119.914 0.354 0.000 2.733 164 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 164 V C -1.195 175.158 176.094 0.432 0.000 1.084 164 V CA -0.560 61.973 62.300 0.388 0.000 0.905 164 V CB 2.502 34.480 31.823 0.258 0.000 1.010 164 V HN 0.538 nan 8.190 nan 0.000 0.424 165 L N 4.589 125.971 121.223 0.264 0.000 2.372 165 L HA 0.645 4.984 4.340 -0.001 0.000 0.273 165 L C -0.566 176.075 176.870 -0.382 0.000 0.989 165 L CA -0.129 54.601 54.840 -0.182 0.000 0.841 165 L CB 1.500 43.268 42.059 -0.486 0.000 1.225 165 L HN 0.672 nan 8.230 nan 0.000 0.414 166 D N 3.237 122.992 120.400 -1.075 0.000 2.390 166 D HA 0.146 4.786 4.640 -0.001 0.000 0.249 166 D C 0.116 176.015 176.300 -0.669 0.000 1.144 166 D CA 0.461 53.527 54.000 -1.556 0.000 0.880 166 D CB 1.657 41.276 40.800 -1.969 0.000 1.182 166 D HN 0.379 nan 8.370 nan 0.000 0.451 167 V N 4.823 124.372 119.914 -0.608 0.000 3.329 167 V HA 0.155 4.275 4.120 -0.001 0.000 0.317 167 V C -0.484 175.493 176.094 -0.193 0.000 1.495 167 V CA -0.630 61.536 62.300 -0.223 0.000 1.105 167 V CB -0.431 31.272 31.823 -0.200 0.000 0.985 167 V HN 0.507 nan 8.190 nan 0.000 0.475 168 W N 1.481 122.377 121.300 -0.673 0.000 2.477 168 W HA 0.007 4.666 4.660 -0.001 0.000 0.339 168 W C 1.628 177.712 176.519 -0.725 0.000 1.195 168 W CA 0.764 57.670 57.345 -0.732 0.000 1.324 168 W CB 0.259 29.043 29.460 -1.126 0.000 1.170 168 W HN 0.316 nan 8.180 nan 0.000 0.570 169 E N 0.681 120.556 120.200 -0.541 0.000 2.153 169 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 169 E C 1.946 178.124 176.600 -0.703 0.000 0.988 169 E CA 1.650 57.559 56.400 -0.819 0.000 0.811 169 E CB -0.330 29.053 29.700 -0.528 0.000 0.746 169 E HN 0.722 nan 8.360 nan 0.000 0.466 170 H N -0.685 118.134 119.070 -0.418 0.000 2.518 170 H HA 0.116 4.672 4.556 -0.001 0.000 0.289 170 H C 1.768 176.823 175.328 -0.455 0.000 1.051 170 H CA 0.585 56.389 56.048 -0.407 0.000 1.280 170 H CB 0.016 29.371 29.762 -0.678 0.000 1.380 170 H HN 0.108 nan 8.280 nan 0.000 0.566 171 A N 0.835 123.470 122.820 -0.308 0.000 2.169 171 A HA -0.025 4.294 4.320 -0.001 0.000 0.212 171 A C 1.289 178.842 177.584 -0.052 0.000 1.153 171 A CA 0.736 52.657 52.037 -0.194 0.000 0.756 171 A CB -0.459 18.470 19.000 -0.118 0.000 0.813 171 A HN 0.781 nan 8.150 nan 0.000 0.471 172 Y N -7.516 112.672 120.300 -0.186 0.000 2.710 172 Y HA 0.341 4.890 4.550 -0.001 0.000 0.278 172 Y C 1.274 177.238 175.900 0.107 0.000 1.014 172 Y CA -0.709 57.315 58.100 -0.127 0.000 1.227 172 Y CB -0.363 37.653 38.460 -0.740 0.000 1.408 172 Y HN 0.003 nan 8.280 nan 0.000 0.580 173 Y N 1.578 121.725 120.300 -0.255 0.000 2.352 173 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 173 Y C 2.010 177.937 175.900 0.046 0.000 1.136 173 Y CA 1.848 59.891 58.100 -0.094 0.000 1.227 173 Y CB -0.056 38.279 38.460 -0.209 0.000 0.991 173 Y HN 0.228 nan 8.280 nan 0.000 0.545 174 I N -0.517 120.146 120.570 0.154 0.000 2.202 174 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 174 I C 1.615 177.746 176.117 0.023 0.000 1.091 174 I CA 1.560 62.920 61.300 0.100 0.000 1.368 174 I CB -0.263 37.805 38.000 0.113 0.000 1.058 174 I HN 0.126 nan 8.210 nan 0.000 0.410 175 D N -0.439 119.981 120.400 0.034 0.000 2.213 175 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 175 D C 1.200 177.239 176.300 -0.436 0.000 0.961 175 D CA 1.428 55.300 54.000 -0.213 0.000 0.853 175 D CB 0.162 40.812 40.800 -0.251 0.000 0.967 175 D HN 0.397 nan 8.370 nan 0.000 0.496 176 Y N -0.329 120.015 120.300 0.072 0.000 2.563 176 Y HA 0.229 4.779 4.550 -0.001 0.000 0.250 176 Y C 1.069 176.905 175.900 -0.107 0.000 1.126 176 Y CA -0.603 57.521 58.100 0.039 0.000 1.231 176 Y CB 0.655 39.189 38.460 0.124 0.000 1.288 176 Y HN -0.326 nan 8.280 nan 0.000 0.537 177 R N 1.039 121.404 120.500 -0.225 0.000 3.793 177 R HA -0.327 4.013 4.340 -0.001 0.000 0.464 177 R C 1.237 177.053 176.300 -0.806 0.000 0.241 177 R CA 1.836 57.394 56.100 -0.904 0.000 1.464 177 R CB -1.684 28.331 30.300 -0.475 0.000 0.954 177 R HN 0.563 nan 8.270 nan 0.000 0.583 178 N N 1.796 120.269 118.700 -0.379 0.000 2.494 178 N HA -0.033 4.706 4.740 -0.001 0.000 0.182 178 N C 0.640 176.209 175.510 0.097 0.000 1.076 178 N CA 0.882 53.963 53.050 0.051 0.000 0.908 178 N CB 0.099 38.648 38.487 0.104 0.000 0.967 178 N HN 0.232 nan 8.380 nan 0.000 0.449 179 V N 2.368 122.310 119.914 0.047 0.000 2.008 179 V HA 0.139 4.259 4.120 -0.001 0.000 0.262 179 V C 1.903 177.928 176.094 -0.116 0.000 1.580 179 V CA -0.304 62.004 62.300 0.013 0.000 1.515 179 V CB -0.528 31.336 31.823 0.067 0.000 1.474 179 V HN 0.273 nan 8.190 nan 0.000 0.504 180 R N 3.224 123.572 120.500 -0.254 0.000 2.117 180 R HA -0.155 4.184 4.340 -0.001 0.000 0.243 180 R C -0.637 175.457 176.300 -0.343 0.000 1.143 180 R CA 1.839 57.571 56.100 -0.614 0.000 0.968 180 R CB -0.688 29.299 30.300 -0.522 0.000 0.863 180 R HN 0.468 nan 8.270 nan 0.000 0.444 181 P HA -0.103 nan 4.420 nan 0.000 0.216 181 P C 0.299 177.536 177.300 -0.105 0.000 1.150 181 P CA 1.301 64.337 63.100 -0.108 0.000 0.837 181 P CB -0.015 31.652 31.700 -0.055 0.000 0.786 182 D N -1.922 118.404 120.400 -0.124 0.000 2.117 182 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 182 D C 1.863 177.913 176.300 -0.416 0.000 0.982 182 D CA 1.101 55.026 54.000 -0.126 0.000 0.828 182 D CB -1.018 39.817 40.800 0.058 0.000 0.967 182 D HN 0.230 nan 8.370 nan 0.000 0.464 183 Y N 1.498 121.235 120.300 -0.938 0.000 2.145 183 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 183 Y C 2.171 177.843 175.900 -0.380 0.000 1.145 183 Y CA 1.315 58.820 58.100 -0.993 0.000 1.148 183 Y CB -0.338 37.598 38.460 -0.873 0.000 0.981 183 Y HN -0.209 nan 8.280 nan 0.000 0.507 184 V N 0.779 120.502 119.914 -0.318 0.000 2.332 184 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 184 V C 2.361 178.400 176.094 -0.092 0.000 1.055 184 V CA 2.270 64.414 62.300 -0.261 0.000 1.038 184 V CB -0.772 30.995 31.823 -0.094 0.000 0.651 184 V HN 0.423 nan 8.190 nan 0.000 0.450 185 E N 0.857 121.061 120.200 0.007 0.000 2.072 185 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 185 E C 2.132 178.816 176.600 0.140 0.000 0.985 185 E CA 1.623 58.134 56.400 0.184 0.000 0.801 185 E CB -0.555 29.218 29.700 0.120 0.000 0.750 185 E HN 0.497 nan 8.360 nan 0.000 0.452 186 A N 0.009 122.833 122.820 0.007 0.000 1.978 186 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 186 A C 2.162 179.685 177.584 -0.102 0.000 1.170 186 A CA 1.445 53.511 52.037 0.047 0.000 0.636 186 A CB -1.022 18.075 19.000 0.161 0.000 0.810 186 A HN 0.488 nan 8.150 nan 0.000 0.448 187 F N -0.745 118.974 119.950 -0.385 0.000 2.216 187 F HA -0.153 4.374 4.527 -0.001 0.000 0.300 187 F C 1.690 177.235 175.800 -0.426 0.000 1.085 187 F CA 1.211 58.907 58.000 -0.508 0.000 1.326 187 F CB -0.516 38.044 39.000 -0.733 0.000 1.027 187 F HN 0.396 nan 8.300 nan 0.000 0.497 188 W N 0.860 122.000 121.300 -0.267 0.000 2.611 188 W HA -0.078 4.582 4.660 -0.001 0.000 0.251 188 W C 1.931 178.277 176.519 -0.287 0.000 1.265 188 W CA 0.503 57.688 57.345 -0.267 0.000 1.295 188 W CB -0.546 28.920 29.460 0.010 0.000 1.129 188 W HN -0.029 nan 8.180 nan 0.000 0.630 189 N N 0.768 119.342 118.700 -0.210 0.000 2.457 189 N HA -0.024 4.715 4.740 -0.001 0.000 0.180 189 N C 1.319 176.590 175.510 -0.399 0.000 1.050 189 N CA 1.401 54.243 53.050 -0.346 0.000 0.906 189 N CB -0.098 37.923 38.487 -0.777 0.000 0.968 189 N HN 0.367 nan 8.380 nan 0.000 0.445 190 I N -2.918 117.356 120.570 -0.493 0.000 4.225 190 I HA 0.249 4.418 4.170 -0.001 0.000 0.327 190 I C -0.219 175.571 176.117 -0.545 0.000 1.422 190 I CA -0.325 60.719 61.300 -0.425 0.000 1.150 190 I CB 0.167 37.974 38.000 -0.322 0.000 1.192 190 I HN -0.366 nan 8.210 nan 0.000 0.440 191 V N 3.147 122.583 119.914 -0.797 0.000 2.557 191 V HA -0.034 4.086 4.120 -0.001 0.000 0.301 191 V C 0.619 176.309 176.094 -0.674 0.000 1.026 191 V CA 0.324 62.059 62.300 -0.942 0.000 1.137 191 V CB -0.015 31.043 31.823 -1.275 0.000 0.917 191 V HN 0.434 nan 8.190 nan 0.000 0.484 192 N N 4.081 122.494 118.700 -0.477 0.000 2.602 192 N HA 0.140 4.880 4.740 -0.001 0.000 0.238 192 N C 0.477 175.868 175.510 -0.199 0.000 1.084 192 N CA -0.227 52.674 53.050 -0.248 0.000 0.952 192 N CB 0.235 38.664 38.487 -0.097 0.000 1.244 192 N HN 0.739 nan 8.380 nan 0.000 0.512 193 W N 2.576 123.874 121.300 -0.003 0.000 2.467 193 W HA -0.030 4.630 4.660 -0.001 0.000 0.275 193 W C 1.897 178.424 176.519 0.013 0.000 1.239 193 W CA -0.181 57.169 57.345 0.008 0.000 1.266 193 W CB 0.369 29.820 29.460 -0.014 0.000 1.112 193 W HN 0.349 nan 8.180 nan 0.000 0.576 194 K N 0.541 121.063 120.400 0.204 0.000 2.044 194 K HA -0.234 4.085 4.320 -0.001 0.000 0.210 194 K C 1.632 178.303 176.600 0.118 0.000 1.049 194 K CA 1.843 58.209 56.287 0.133 0.000 0.927 194 K CB -0.913 31.635 32.500 0.081 0.000 0.713 194 K HN 0.151 nan 8.250 nan 0.000 0.443 195 E N 1.161 121.416 120.200 0.092 0.000 2.072 195 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 195 E C 1.979 178.653 176.600 0.124 0.000 0.985 195 E CA 1.024 57.472 56.400 0.080 0.000 0.801 195 E CB -0.187 29.542 29.700 0.048 0.000 0.750 195 E HN 0.021 nan 8.360 nan 0.000 0.452 196 V N 0.936 120.944 119.914 0.157 0.000 2.295 196 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 196 V C 2.214 178.447 176.094 0.231 0.000 1.049 196 V CA 2.226 64.652 62.300 0.211 0.000 1.024 196 V CB -0.642 31.352 31.823 0.285 0.000 0.648 196 V HN 0.293 nan 8.190 nan 0.000 0.447 197 E N 0.094 120.437 120.200 0.239 0.000 2.070 197 E HA -0.308 4.041 4.350 -0.001 0.000 0.197 197 E C 2.301 179.006 176.600 0.175 0.000 1.004 197 E CA 1.850 58.376 56.400 0.209 0.000 0.805 197 E CB -0.219 29.579 29.700 0.163 0.000 0.744 197 E HN 0.547 nan 8.360 nan 0.000 0.451 198 K N 0.952 121.429 120.400 0.129 0.000 2.002 198 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 198 K C 2.160 178.815 176.600 0.093 0.000 1.048 198 K CA 1.403 57.742 56.287 0.086 0.000 0.930 198 K CB -0.001 32.537 32.500 0.064 0.000 0.714 198 K HN -0.035 nan 8.250 nan 0.000 0.438 199 R N -0.435 120.145 120.500 0.132 0.000 2.103 199 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 199 R C 2.296 178.693 176.300 0.162 0.000 1.142 199 R CA 1.821 58.015 56.100 0.156 0.000 0.960 199 R CB -0.507 29.924 30.300 0.218 0.000 0.858 199 R HN 0.261 nan 8.270 nan 0.000 0.439 200 F N 2.179 122.119 119.950 -0.017 0.000 2.293 200 F HA -0.072 4.455 4.527 0.000 0.000 0.300 200 F C 1.783 177.486 175.800 -0.163 0.000 1.086 200 F CA 1.223 59.154 58.000 -0.116 0.000 1.375 200 F CB -0.013 38.909 39.000 -0.131 0.000 1.045 200 F HN -0.025 nan 8.300 nan 0.000 0.516 201 E N -0.443 119.672 120.200 -0.142 0.000 2.152 201 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 201 E C 1.033 177.507 176.600 -0.210 0.000 0.983 201 E CA 1.081 57.333 56.400 -0.247 0.000 0.818 201 E CB -0.276 29.363 29.700 -0.102 0.000 0.758 201 E HN 0.465 nan 8.360 nan 0.000 0.467 202 D N 0.839 121.169 120.400 -0.116 0.000 2.336 202 D HA -0.005 4.635 4.640 -0.001 0.000 0.229 202 D C 1.481 177.723 176.300 -0.097 0.000 1.061 202 D CA 0.433 54.386 54.000 -0.079 0.000 0.875 202 D CB 0.146 40.935 40.800 -0.018 0.000 0.904 202 D HN 0.400 nan 8.370 nan 0.000 0.525 203 I N -4.576 115.887 120.570 -0.177 0.000 3.994 203 I HA 0.361 4.530 4.170 -0.001 0.000 0.323 203 I C 0.788 176.725 176.117 -0.301 0.000 1.501 203 I CA -0.574 60.626 61.300 -0.166 0.000 1.112 203 I CB -0.105 37.847 38.000 -0.080 0.000 1.254 203 I HN -0.158 nan 8.210 nan 0.000 0.495 204 L N 0.000 120.973 121.223 -0.416 0.000 2.949 204 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 204 L CA 0.000 54.566 54.840 -0.456 0.000 0.813 204 L CB 0.000 41.933 42.059 -0.210 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502