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 3ndf_1_A DATA FIRST_RESID 23 DATA SEQUENCE FNKITPNLAE FAFSLYRQLA HQSNSTNIFF SPVSIATAFA MLSLGTKADT DATA SEQUENCE HDEILEGLNF NLTEIPEAQI HEGFQELLRT LNQPDSQLQL TTGNGLFLSE DATA SEQUENCE GLKLVDKFLE DVKKLYHSEA FTVNFGDTEE AKKQINDYVE KGTQGKIVDL DATA SEQUENCE VKELDRDTVF ALVNYIFFKG KWERPFEVKD TEEEDFHVDQ VTTVKVPMMK DATA SEQUENCE RLGMFNIQHA KKLSSWVLLM KYLGNATAIF FLPDEGKLQH LENELTHDII DATA SEQUENCE TKFLENEDRR SASLHLPKLS ITGTYDLKSV LGQLGITKVF SNGADLSGVT DATA SEQUENCE EEAPLKLSKA VHKAVLTIDE KGTEAAGADD DEAIPR 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 23 F HA 0.000 nan 4.527 nan 0.000 0.279 23 F C 0.000 175.811 175.800 0.018 0.000 0.967 23 F CA 0.000 58.025 58.000 0.041 0.000 1.383 23 F CB 0.000 39.039 39.000 0.065 0.000 1.145 24 N N 2.461 121.162 118.700 0.002 0.000 2.357 24 N HA 0.196 4.945 4.740 0.016 0.000 0.257 24 N C 1.501 176.989 175.510 -0.038 0.000 1.250 24 N CA 0.879 53.914 53.050 -0.026 0.000 0.862 24 N CB 1.905 40.361 38.487 -0.051 0.000 1.066 24 N HN 1.277 nan 8.380 nan 0.000 0.468 25 K N 4.100 124.479 120.400 -0.035 0.000 2.173 25 K HA -0.175 4.155 4.320 0.016 0.000 0.207 25 K C 1.742 178.319 176.600 -0.039 0.000 1.046 25 K CA 2.070 58.340 56.287 -0.028 0.000 0.929 25 K CB -1.040 31.445 32.500 -0.023 0.000 0.720 25 K HN 0.839 nan 8.250 nan 0.000 0.453 26 I N -3.223 117.307 120.570 -0.067 0.000 3.875 26 I HA 0.137 4.316 4.170 0.016 0.000 0.329 26 I C 1.685 177.707 176.117 -0.159 0.000 1.295 26 I CA 0.468 61.739 61.300 -0.050 0.000 1.129 26 I CB 0.053 38.010 38.000 -0.072 0.000 1.008 26 I HN 0.043 nan 8.210 nan 0.000 0.413 27 T N 2.767 117.225 114.554 -0.160 0.000 2.674 27 T HA -0.035 4.325 4.350 0.016 0.000 0.265 27 T C -0.323 174.142 174.700 -0.392 0.000 1.039 27 T CA 2.008 63.990 62.100 -0.198 0.000 1.150 27 T CB -1.167 67.648 68.868 -0.089 0.000 0.864 27 T HN 0.331 nan 8.240 nan 0.000 0.427 28 P HA -0.106 nan 4.420 nan 0.000 0.216 28 P C 0.915 177.891 177.300 -0.539 0.000 1.154 28 P CA 1.306 63.871 63.100 -0.892 0.000 0.865 28 P CB -0.225 31.209 31.700 -0.443 0.000 0.789 29 N N -0.775 117.678 118.700 -0.411 0.000 2.106 29 N HA -0.101 4.648 4.740 0.016 0.000 0.188 29 N C 1.705 176.949 175.510 -0.444 0.000 1.029 29 N CA 0.960 53.720 53.050 -0.483 0.000 0.848 29 N CB -1.152 36.849 38.487 -0.811 0.000 1.007 29 N HN 0.092 nan 8.380 nan 0.000 0.423 30 L N 0.348 121.340 121.223 -0.386 0.000 2.081 30 L HA -0.195 4.155 4.340 0.016 0.000 0.212 30 L C 2.367 179.108 176.870 -0.216 0.000 1.080 30 L CA 1.267 55.983 54.840 -0.208 0.000 0.754 30 L CB -0.618 41.350 42.059 -0.151 0.000 0.893 30 L HN 0.267 nan 8.230 nan 0.000 0.433 31 A N -0.677 121.931 122.820 -0.353 0.000 1.930 31 A HA -0.151 4.178 4.320 0.016 0.000 0.217 31 A C 2.192 179.287 177.584 -0.816 0.000 1.175 31 A CA 1.211 52.923 52.037 -0.542 0.000 0.627 31 A CB -0.258 18.554 19.000 -0.313 0.000 0.815 31 A HN 0.298 nan 8.150 nan 0.000 0.443 32 E N -0.999 118.944 120.200 -0.428 0.000 2.208 32 E HA -0.101 4.258 4.350 0.016 0.000 0.193 32 E C 1.598 178.106 176.600 -0.154 0.000 0.988 32 E CA 0.652 56.911 56.400 -0.235 0.000 0.828 32 E CB -0.381 29.254 29.700 -0.108 0.000 0.763 32 E HN 0.683 nan 8.360 nan 0.000 0.478 33 F N 1.563 121.333 119.950 -0.300 0.000 2.146 33 F HA -0.058 4.474 4.527 0.009 0.000 0.298 33 F C 2.144 177.862 175.800 -0.137 0.000 1.096 33 F CA 1.230 59.111 58.000 -0.199 0.000 1.275 33 F CB -0.435 38.449 39.000 -0.194 0.000 1.008 33 F HN -0.028 nan 8.300 nan 0.000 0.480 34 A N 0.426 123.034 122.820 -0.354 0.000 1.883 34 A HA -0.190 4.140 4.320 0.016 0.000 0.217 34 A C 2.062 179.590 177.584 -0.093 0.000 1.186 34 A CA 2.055 53.904 52.037 -0.312 0.000 0.624 34 A CB -1.459 17.296 19.000 -0.408 0.000 0.822 34 A HN 0.409 nan 8.150 nan 0.000 0.444 35 F N 0.398 120.314 119.950 -0.057 0.000 2.163 35 F HA -0.026 4.509 4.527 0.012 0.000 0.297 35 F C 2.800 178.581 175.800 -0.031 0.000 1.094 35 F CA 0.719 58.698 58.000 -0.034 0.000 1.290 35 F CB -1.283 37.678 39.000 -0.066 0.000 1.017 35 F HN 0.112 nan 8.300 nan 0.000 0.483 36 S N 0.644 116.379 115.700 0.057 0.000 2.353 36 S HA -0.179 4.300 4.470 0.016 0.000 0.222 36 S C 2.087 176.604 174.600 -0.140 0.000 1.035 36 S CA 1.323 59.505 58.200 -0.030 0.000 1.025 36 S CB -0.717 62.460 63.200 -0.038 0.000 0.902 36 S HN 0.250 nan 8.310 nan 0.000 0.440 37 L N 0.677 121.698 121.223 -0.335 0.000 2.056 37 L HA -0.034 4.315 4.340 0.016 0.000 0.207 37 L C 1.993 178.621 176.870 -0.402 0.000 1.078 37 L CA 1.758 56.298 54.840 -0.500 0.000 0.749 37 L CB -1.116 40.400 42.059 -0.905 0.000 0.901 37 L HN 0.413 nan 8.230 nan 0.000 0.433 38 Y N 0.426 120.567 120.300 -0.265 0.000 2.165 38 Y HA -0.294 4.265 4.550 0.014 0.000 0.286 38 Y C 2.623 178.437 175.900 -0.143 0.000 1.155 38 Y CA 2.036 60.055 58.100 -0.135 0.000 1.164 38 Y CB -0.130 38.420 38.460 0.150 0.000 0.978 38 Y HN 0.162 nan 8.280 nan 0.000 0.513 39 R N -0.367 120.132 120.500 -0.002 0.000 2.092 39 R HA -0.160 4.190 4.340 0.016 0.000 0.231 39 R C 2.213 178.401 176.300 -0.187 0.000 1.119 39 R CA 1.389 57.447 56.100 -0.069 0.000 0.970 39 R CB -0.304 30.010 30.300 0.024 0.000 0.864 39 R HN 0.419 nan 8.270 nan 0.000 0.440 40 Q N 0.873 120.549 119.800 -0.207 0.000 2.084 40 Q HA -0.109 4.241 4.340 0.016 0.000 0.202 40 Q C 2.321 178.155 176.000 -0.277 0.000 0.978 40 Q CA 1.318 56.992 55.803 -0.216 0.000 0.844 40 Q CB -0.317 28.290 28.738 -0.218 0.000 0.898 40 Q HN 0.400 nan 8.270 nan 0.000 0.426 41 L N 0.045 121.024 121.223 -0.408 0.000 2.046 41 L HA -0.129 4.221 4.340 0.016 0.000 0.208 41 L C 2.344 178.995 176.870 -0.365 0.000 1.077 41 L CA 1.141 55.708 54.840 -0.455 0.000 0.747 41 L CB -0.612 41.031 42.059 -0.693 0.000 0.896 41 L HN 0.125 nan 8.230 nan 0.000 0.432 42 A N -1.043 121.505 122.820 -0.455 0.000 2.066 42 A HA -0.159 4.170 4.320 0.016 0.000 0.218 42 A C 2.247 179.721 177.584 -0.182 0.000 1.157 42 A CA 1.550 53.377 52.037 -0.348 0.000 0.670 42 A CB -1.076 17.641 19.000 -0.471 0.000 0.804 42 A HN 0.619 nan 8.150 nan 0.000 0.453 43 H N -1.625 117.344 119.070 -0.169 0.000 2.497 43 H HA 0.128 4.693 4.556 0.016 0.000 0.282 43 H C 2.024 177.298 175.328 -0.090 0.000 1.003 43 H CA 1.273 57.258 56.048 -0.104 0.000 1.307 43 H CB -0.399 29.307 29.762 -0.093 0.000 1.437 43 H HN 0.656 nan 8.280 nan 0.000 0.544 44 Q N 0.171 119.904 119.800 -0.113 0.000 2.046 44 Q HA -0.041 4.309 4.340 0.016 0.000 0.200 44 Q C 0.509 176.478 176.000 -0.052 0.000 0.975 44 Q CA 1.338 57.090 55.803 -0.084 0.000 0.836 44 Q CB 0.046 28.722 28.738 -0.103 0.000 0.896 44 Q HN 0.572 nan 8.270 nan 0.000 0.428 45 S N 0.156 115.825 115.700 -0.052 0.000 2.659 45 S HA 0.187 4.667 4.470 0.016 0.000 0.312 45 S C 0.128 174.714 174.600 -0.023 0.000 1.114 45 S CA -0.818 57.371 58.200 -0.018 0.000 1.063 45 S CB 1.162 64.372 63.200 0.017 0.000 0.996 45 S HN 0.450 nan 8.310 nan 0.000 0.478 46 N N 4.463 123.157 118.700 -0.009 0.000 2.207 46 N HA 0.018 4.767 4.740 0.016 0.000 0.182 46 N C 0.731 176.253 175.510 0.021 0.000 1.020 46 N CA 1.439 54.486 53.050 -0.004 0.000 0.858 46 N CB -0.184 38.305 38.487 0.002 0.000 0.991 46 N HN 0.664 nan 8.380 nan 0.000 0.427 47 S N 0.033 115.753 115.700 0.033 0.000 2.384 47 S HA 0.398 4.878 4.470 0.016 0.000 0.227 47 S C -0.033 174.604 174.600 0.063 0.000 1.257 47 S CA -0.517 57.715 58.200 0.054 0.000 1.249 47 S CB -0.292 62.939 63.200 0.051 0.000 1.018 47 S HN 0.444 nan 8.310 nan 0.000 0.478 48 T N -1.500 113.095 114.554 0.068 0.000 2.896 48 T HA 0.628 4.988 4.350 0.016 0.000 0.297 48 T C -0.803 173.965 174.700 0.112 0.000 1.108 48 T CA -1.006 61.142 62.100 0.080 0.000 1.004 48 T CB 0.744 69.656 68.868 0.073 0.000 1.159 48 T HN 0.068 nan 8.240 nan 0.000 0.499 49 N N 0.878 119.649 118.700 0.118 0.000 2.492 49 N HA 0.372 5.122 4.740 0.016 0.000 0.262 49 N C -0.553 175.097 175.510 0.234 0.000 1.202 49 N CA -0.099 53.047 53.050 0.160 0.000 0.926 49 N CB 0.152 38.710 38.487 0.118 0.000 1.078 49 N HN 0.590 nan 8.380 nan 0.000 0.454 50 I N 1.434 122.191 120.570 0.312 0.000 2.646 50 I HA 0.515 4.695 4.170 0.016 0.000 0.299 50 I C -0.957 175.528 176.117 0.612 0.000 1.036 50 I CA -0.841 60.721 61.300 0.436 0.000 1.074 50 I CB 1.585 39.769 38.000 0.306 0.000 1.258 50 I HN 0.296 nan 8.210 nan 0.000 0.430 51 F N 7.482 127.755 119.950 0.538 0.000 2.651 51 F HA 0.528 5.066 4.527 0.019 0.000 0.327 51 F C -1.698 174.518 175.800 0.693 0.000 1.133 51 F CA -0.810 57.474 58.000 0.473 0.000 1.076 51 F CB 1.261 40.429 39.000 0.279 0.000 1.315 51 F HN 0.346 nan 8.300 nan 0.000 0.499 52 F N 1.952 121.722 119.950 -0.300 0.000 2.779 52 F HA 0.738 5.273 4.527 0.012 0.000 0.316 52 F C -1.489 174.177 175.800 -0.224 0.000 1.164 52 F CA -1.449 56.553 58.000 0.003 0.000 0.924 52 F CB 1.203 40.205 39.000 0.003 0.000 1.348 52 F HN 0.299 nan 8.300 nan 0.000 0.467 53 S N 1.808 117.540 115.700 0.053 0.000 2.601 53 S HA 0.511 4.990 4.470 0.016 0.000 0.312 53 S C -2.176 172.429 174.600 0.008 0.000 1.107 53 S CA -1.541 56.595 58.200 -0.107 0.000 1.129 53 S CB 0.764 64.041 63.200 0.129 0.000 0.982 53 S HN 0.471 nan 8.310 nan 0.000 0.469 54 P HA -0.132 nan 4.420 nan 0.000 0.214 54 P C 1.598 179.064 177.300 0.276 0.000 1.163 54 P CA 0.886 64.066 63.100 0.132 0.000 0.889 54 P CB 0.076 31.751 31.700 -0.042 0.000 0.790 55 V N -0.183 119.826 119.914 0.160 0.000 2.332 55 V HA -0.272 3.858 4.120 0.016 0.000 0.248 55 V C 2.677 178.936 176.094 0.276 0.000 1.055 55 V CA 2.494 64.922 62.300 0.213 0.000 1.038 55 V CB -1.518 30.393 31.823 0.146 0.000 0.651 55 V HN 0.253 nan 8.190 nan 0.000 0.450 56 S N -0.264 115.589 115.700 0.256 0.000 2.353 56 S HA -0.185 4.294 4.470 0.016 0.000 0.222 56 S C 1.916 176.712 174.600 0.327 0.000 1.035 56 S CA 2.034 60.407 58.200 0.289 0.000 1.025 56 S CB -0.396 63.007 63.200 0.338 0.000 0.902 56 S HN 0.518 nan 8.310 nan 0.000 0.440 57 I N 1.711 122.499 120.570 0.364 0.000 2.226 57 I HA -0.164 4.015 4.170 0.016 0.000 0.245 57 I C 2.831 179.151 176.117 0.339 0.000 1.100 57 I CA 1.189 62.727 61.300 0.396 0.000 1.374 57 I CB -0.574 37.642 38.000 0.360 0.000 1.057 57 I HN 0.401 nan 8.210 nan 0.000 0.413 58 A N 0.319 123.296 122.820 0.262 0.000 1.930 58 A HA -0.170 4.160 4.320 0.016 0.000 0.217 58 A C 2.384 180.039 177.584 0.118 0.000 1.175 58 A CA 2.271 54.357 52.037 0.082 0.000 0.627 58 A CB -0.967 18.135 19.000 0.170 0.000 0.815 58 A HN 0.384 nan 8.150 nan 0.000 0.443 59 T N 0.188 114.852 114.554 0.183 0.000 2.777 59 T HA 0.033 4.392 4.350 0.016 0.000 0.266 59 T C 2.246 176.842 174.700 -0.172 0.000 1.040 59 T CA 1.438 63.518 62.100 -0.033 0.000 1.141 59 T CB -0.397 68.593 68.868 0.204 0.000 0.868 59 T HN 0.574 nan 8.240 nan 0.000 0.444 60 A N 0.529 123.354 122.820 0.010 0.000 1.933 60 A HA 0.032 4.361 4.320 0.016 0.000 0.218 60 A C 1.955 179.421 177.584 -0.197 0.000 1.175 60 A CA 1.269 53.267 52.037 -0.066 0.000 0.628 60 A CB -0.867 18.183 19.000 0.083 0.000 0.814 60 A HN 0.496 nan 8.150 nan 0.000 0.444 61 F N -0.407 119.461 119.950 -0.137 0.000 2.335 61 F HA 0.112 4.649 4.527 0.017 0.000 0.296 61 F C 2.704 178.382 175.800 -0.203 0.000 1.091 61 F CA 0.723 58.644 58.000 -0.131 0.000 1.399 61 F CB -0.117 38.832 39.000 -0.085 0.000 1.067 61 F HN 0.250 nan 8.300 nan 0.000 0.520 62 A N 0.107 122.835 122.820 -0.154 0.000 1.902 62 A HA -0.235 4.095 4.320 0.016 0.000 0.217 62 A C 2.215 179.584 177.584 -0.359 0.000 1.181 62 A CA 1.711 53.600 52.037 -0.247 0.000 0.623 62 A CB -0.805 17.832 19.000 -0.606 0.000 0.818 62 A HN 0.448 nan 8.150 nan 0.000 0.443 63 M N -0.902 118.185 119.600 -0.854 0.000 2.080 63 M HA -0.158 4.332 4.480 0.016 0.000 0.260 63 M C 2.068 178.098 176.300 -0.449 0.000 1.068 63 M CA 2.208 56.799 55.300 -1.181 0.000 1.109 63 M CB -0.250 31.596 32.600 -1.257 0.000 1.342 63 M HN 0.370 nan 8.290 nan 0.000 0.405 64 L N 0.731 121.780 121.223 -0.290 0.000 2.012 64 L HA -0.203 4.146 4.340 0.016 0.000 0.210 64 L C 2.657 179.533 176.870 0.010 0.000 1.073 64 L CA 2.515 57.287 54.840 -0.113 0.000 0.748 64 L CB -0.880 41.038 42.059 -0.235 0.000 0.891 64 L HN 0.632 nan 8.230 nan 0.000 0.431 65 S N -0.714 114.997 115.700 0.017 0.000 2.392 65 S HA -0.299 4.180 4.470 0.016 0.000 0.232 65 S C 2.092 176.840 174.600 0.246 0.000 1.041 65 S CA 1.773 60.051 58.200 0.129 0.000 1.026 65 S CB -1.339 61.907 63.200 0.076 0.000 0.845 65 S HN 0.525 nan 8.310 nan 0.000 0.465 66 L N 1.325 122.658 121.223 0.185 0.000 2.103 66 L HA -0.149 4.201 4.340 0.016 0.000 0.215 66 L C 2.668 179.672 176.870 0.223 0.000 1.080 66 L CA 1.489 56.414 54.840 0.142 0.000 0.764 66 L CB -0.918 41.127 42.059 -0.024 0.000 0.890 66 L HN 0.615 nan 8.230 nan 0.000 0.435 67 G N -1.714 107.221 108.800 0.226 0.000 3.189 67 G HA2 0.063 4.033 3.960 0.016 0.000 0.225 67 G HA3 0.063 4.033 3.960 0.016 0.000 0.225 67 G C 0.576 175.384 174.900 -0.154 0.000 1.159 67 G CA 0.530 45.515 45.100 -0.191 0.000 0.763 67 G HN 0.384 nan 8.290 nan 0.000 0.549 68 T N -2.213 112.339 114.554 -0.003 0.000 2.937 68 T HA 0.754 5.114 4.350 0.016 0.000 0.283 68 T C -0.451 174.267 174.700 0.030 0.000 1.012 68 T CA -0.741 61.371 62.100 0.021 0.000 0.997 68 T CB 2.691 71.606 68.868 0.079 0.000 1.136 68 T HN 0.048 nan 8.240 nan 0.000 0.551 69 K N -0.292 120.126 120.400 0.031 0.000 2.495 69 K HA 0.690 5.019 4.320 0.016 0.000 0.268 69 K C 0.082 176.709 176.600 0.045 0.000 1.008 69 K CA -0.620 55.658 56.287 -0.014 0.000 0.882 69 K CB 1.949 34.421 32.500 -0.048 0.000 1.443 69 K HN 1.080 nan 8.250 nan 0.000 0.447 70 A N 1.189 124.022 122.820 0.022 0.000 5.700 70 A HA -0.276 4.054 4.320 0.016 0.000 0.288 70 A C 0.777 178.421 177.584 0.100 0.000 2.009 70 A CA 1.570 53.636 52.037 0.048 0.000 0.716 70 A CB -1.836 17.180 19.000 0.026 0.000 1.208 70 A HN 1.054 nan 8.150 nan 0.000 0.371 71 D N -1.203 119.239 120.400 0.070 0.000 2.312 71 D HA 0.004 4.653 4.640 0.016 0.000 0.211 71 D C 1.518 177.858 176.300 0.067 0.000 0.964 71 D CA 1.840 55.882 54.000 0.069 0.000 0.877 71 D CB -1.217 39.611 40.800 0.047 0.000 0.924 71 D HN 0.593 nan 8.370 nan 0.000 0.515 72 T N 0.058 114.652 114.554 0.067 0.000 2.708 72 T HA -0.220 4.140 4.350 0.016 0.000 0.266 72 T C 1.689 176.434 174.700 0.076 0.000 1.037 72 T CA 1.450 63.583 62.100 0.054 0.000 1.146 72 T CB -0.524 68.365 68.868 0.035 0.000 0.865 72 T HN 0.434 nan 8.240 nan 0.000 0.435 73 H N 1.263 120.342 119.070 0.014 0.000 2.389 73 H HA -0.061 4.505 4.556 0.017 0.000 0.299 73 H C 1.371 176.723 175.328 0.040 0.000 1.081 73 H CA 1.398 57.461 56.048 0.026 0.000 1.345 73 H CB -0.120 29.656 29.762 0.023 0.000 1.393 73 H HN 0.223 nan 8.280 nan 0.000 0.520 74 D N 0.711 121.130 120.400 0.032 0.000 2.183 74 D HA -0.085 4.565 4.640 0.016 0.000 0.203 74 D C 2.103 178.382 176.300 -0.035 0.000 0.969 74 D CA 0.606 54.595 54.000 -0.018 0.000 0.842 74 D CB -0.133 40.720 40.800 0.089 0.000 0.957 74 D HN 0.581 nan 8.370 nan 0.000 0.484 75 E N 0.213 120.412 120.200 -0.002 0.000 2.153 75 E HA -0.098 4.262 4.350 0.016 0.000 0.194 75 E C 2.209 178.810 176.600 0.002 0.000 0.988 75 E CA 0.434 56.843 56.400 0.014 0.000 0.811 75 E CB 0.072 29.793 29.700 0.036 0.000 0.746 75 E HN 0.329 nan 8.360 nan 0.000 0.466 76 I N 0.823 121.379 120.570 -0.023 0.000 2.163 76 I HA -0.269 3.911 4.170 0.016 0.000 0.240 76 I C 2.364 178.467 176.117 -0.024 0.000 1.081 76 I CA 0.962 62.258 61.300 -0.008 0.000 1.353 76 I CB -0.232 37.776 38.000 0.014 0.000 1.054 76 I HN 0.114 nan 8.210 nan 0.000 0.407 77 L N 0.352 121.522 121.223 -0.088 0.000 2.056 77 L HA -0.195 4.155 4.340 0.016 0.000 0.207 77 L C 2.477 179.412 176.870 0.108 0.000 1.078 77 L CA 1.565 56.410 54.840 0.009 0.000 0.749 77 L CB -0.565 41.415 42.059 -0.132 0.000 0.901 77 L HN 0.285 nan 8.230 nan 0.000 0.433 78 E N -0.149 120.075 120.200 0.039 0.000 2.152 78 E HA -0.128 4.232 4.350 0.016 0.000 0.192 78 E C 2.163 178.781 176.600 0.031 0.000 0.983 78 E CA 0.835 57.263 56.400 0.047 0.000 0.818 78 E CB -0.183 29.537 29.700 0.033 0.000 0.758 78 E HN 0.529 nan 8.360 nan 0.000 0.467 79 G N 0.881 109.692 108.800 0.019 0.000 2.443 79 G HA2 -0.176 3.794 3.960 0.016 0.000 0.219 79 G HA3 -0.176 3.794 3.960 0.016 0.000 0.219 79 G C 1.311 176.217 174.900 0.010 0.000 1.131 79 G CA 0.230 45.343 45.100 0.022 0.000 0.775 79 G HN 0.116 nan 8.290 nan 0.000 0.547 80 L N -0.225 120.949 121.223 -0.082 0.000 2.653 80 L HA 0.269 4.619 4.340 0.016 0.000 0.232 80 L C 0.817 177.507 176.870 -0.299 0.000 1.169 80 L CA -0.206 54.449 54.840 -0.308 0.000 0.951 80 L CB -0.259 41.654 42.059 -0.244 0.000 1.181 80 L HN 0.113 nan 8.230 nan 0.000 0.460 81 N N -1.514 117.111 118.700 -0.125 0.000 2.800 81 N HA -0.212 4.538 4.740 0.016 0.000 0.250 81 N C -0.438 174.924 175.510 -0.246 0.000 1.078 81 N CA 0.659 53.614 53.050 -0.160 0.000 0.804 81 N CB -1.229 37.156 38.487 -0.169 0.000 1.135 81 N HN 0.127 nan 8.380 nan 0.000 0.565 82 F N 0.648 120.576 119.950 -0.038 0.000 2.375 82 F HA 0.497 5.021 4.527 -0.005 0.000 0.333 82 F C 0.959 176.741 175.800 -0.030 0.000 1.104 82 F CA -0.665 57.309 58.000 -0.043 0.000 1.149 82 F CB 0.886 39.854 39.000 -0.052 0.000 1.190 82 F HN -0.043 nan 8.300 nan 0.000 0.533 83 N N 3.246 122.071 118.700 0.208 0.000 2.540 83 N HA 0.164 4.914 4.740 0.016 0.000 0.275 83 N C 0.222 175.783 175.510 0.084 0.000 1.053 83 N CA -0.286 52.828 53.050 0.106 0.000 0.876 83 N CB 1.024 39.550 38.487 0.065 0.000 1.284 83 N HN 0.463 nan 8.380 nan 0.000 0.518 84 L N 2.068 123.329 121.223 0.064 0.000 2.265 84 L HA -0.093 4.257 4.340 0.016 0.000 0.215 84 L C 2.093 178.982 176.870 0.033 0.000 1.117 84 L CA 1.589 56.455 54.840 0.042 0.000 0.782 84 L CB -1.324 40.763 42.059 0.046 0.000 0.914 84 L HN 0.662 nan 8.230 nan 0.000 0.441 85 T N -4.576 109.998 114.554 0.035 0.000 3.067 85 T HA -0.063 4.296 4.350 0.016 0.000 0.261 85 T C 1.514 176.229 174.700 0.025 0.000 1.110 85 T CA 0.528 62.644 62.100 0.027 0.000 1.113 85 T CB 0.074 68.957 68.868 0.024 0.000 0.917 85 T HN 0.371 nan 8.240 nan 0.000 0.499 86 E N 0.340 120.560 120.200 0.033 0.000 2.216 86 E HA 0.346 4.706 4.350 0.016 0.000 0.192 86 E C 0.096 176.714 176.600 0.029 0.000 0.973 86 E CA 0.380 56.799 56.400 0.031 0.000 0.851 86 E CB 0.481 30.204 29.700 0.039 0.000 0.804 86 E HN 0.534 nan 8.360 nan 0.000 0.477 87 I N 1.420 122.008 120.570 0.030 0.000 2.586 87 I HA 0.238 4.418 4.170 0.016 0.000 0.288 87 I C -2.701 173.408 176.117 -0.014 0.000 1.147 87 I CA -2.505 58.800 61.300 0.009 0.000 1.047 87 I CB 2.388 40.397 38.000 0.016 0.000 1.244 87 I HN -0.261 nan 8.210 nan 0.000 0.429 88 P HA 0.063 nan 4.420 nan 0.000 0.269 88 P C 0.629 177.903 177.300 -0.044 0.000 1.209 88 P CA -0.028 63.062 63.100 -0.016 0.000 0.776 88 P CB 0.917 32.613 31.700 -0.007 0.000 0.876 89 E N 2.377 122.561 120.200 -0.026 0.000 2.097 89 E HA -0.283 4.076 4.350 0.016 0.000 0.196 89 E C 1.807 178.398 176.600 -0.016 0.000 1.000 89 E CA 1.608 57.980 56.400 -0.047 0.000 0.804 89 E CB -0.305 29.434 29.700 0.065 0.000 0.740 89 E HN 0.514 nan 8.360 nan 0.000 0.454 90 A N 0.472 123.319 122.820 0.045 0.000 1.917 90 A HA -0.310 4.020 4.320 0.016 0.000 0.219 90 A C 2.322 179.923 177.584 0.028 0.000 1.182 90 A CA 2.736 54.818 52.037 0.073 0.000 0.633 90 A CB -1.284 17.738 19.000 0.038 0.000 0.819 90 A HN 0.474 nan 8.150 nan 0.000 0.448 91 Q N -0.279 119.507 119.800 -0.024 0.000 2.230 91 Q HA 0.111 4.460 4.340 0.016 0.000 0.202 91 Q C 2.030 177.972 176.000 -0.097 0.000 0.963 91 Q CA 1.260 57.036 55.803 -0.045 0.000 0.866 91 Q CB -0.886 27.828 28.738 -0.040 0.000 0.931 91 Q HN 0.784 nan 8.270 nan 0.000 0.452 92 I N 0.118 120.572 120.570 -0.195 0.000 2.099 92 I HA -0.299 3.881 4.170 0.016 0.000 0.239 92 I C 2.594 178.595 176.117 -0.194 0.000 1.066 92 I CA 1.609 62.693 61.300 -0.360 0.000 1.324 92 I CB -0.457 37.120 38.000 -0.705 0.000 1.037 92 I HN 0.535 nan 8.210 nan 0.000 0.401 93 H N 0.718 119.790 119.070 0.003 0.000 2.352 93 H HA -0.176 4.395 4.556 0.025 0.000 0.299 93 H C 2.391 177.671 175.328 -0.080 0.000 1.097 93 H CA 1.925 57.987 56.048 0.023 0.000 1.311 93 H CB -0.675 29.084 29.762 -0.006 0.000 1.377 93 H HN 0.492 nan 8.280 nan 0.000 0.504 94 E N 1.499 121.719 120.200 0.033 0.000 2.160 94 E HA -0.100 4.259 4.350 0.016 0.000 0.195 94 E C 2.624 179.198 176.600 -0.043 0.000 0.991 94 E CA 1.070 57.456 56.400 -0.023 0.000 0.810 94 E CB -1.255 28.435 29.700 -0.017 0.000 0.742 94 E HN 0.598 nan 8.360 nan 0.000 0.466 95 G N -0.694 108.069 108.800 -0.063 0.000 2.404 95 G HA2 -0.071 3.899 3.960 0.016 0.000 0.215 95 G HA3 -0.071 3.899 3.960 0.016 0.000 0.215 95 G C 1.561 176.380 174.900 -0.134 0.000 1.174 95 G CA 0.893 45.924 45.100 -0.115 0.000 0.780 95 G HN 0.448 nan 8.290 nan 0.000 0.537 96 F N 0.741 120.627 119.950 -0.106 0.000 2.134 96 F HA -0.068 4.469 4.527 0.017 0.000 0.299 96 F C 2.916 178.592 175.800 -0.207 0.000 1.097 96 F CA 1.514 59.439 58.000 -0.126 0.000 1.264 96 F CB -0.232 38.668 39.000 -0.166 0.000 1.001 96 F HN 0.093 nan 8.300 nan 0.000 0.479 97 Q N 1.073 120.803 119.800 -0.116 0.000 2.077 97 Q HA -0.243 4.106 4.340 0.016 0.000 0.206 97 Q C 1.977 177.991 176.000 0.023 0.000 0.989 97 Q CA 2.072 57.777 55.803 -0.163 0.000 0.853 97 Q CB -0.342 28.301 28.738 -0.158 0.000 0.907 97 Q HN 0.515 nan 8.270 nan 0.000 0.418 98 E N -0.013 120.193 120.200 0.010 0.000 2.107 98 E HA -0.156 4.204 4.350 0.016 0.000 0.191 98 E C 2.112 178.739 176.600 0.045 0.000 0.982 98 E CA 0.681 57.099 56.400 0.031 0.000 0.809 98 E CB -0.106 29.595 29.700 0.002 0.000 0.756 98 E HN 0.192 nan 8.360 nan 0.000 0.459 99 L N 1.180 122.421 121.223 0.029 0.000 1.994 99 L HA -0.183 4.167 4.340 0.016 0.000 0.208 99 L C 2.093 179.024 176.870 0.102 0.000 1.071 99 L CA 1.600 56.463 54.840 0.039 0.000 0.745 99 L CB -0.364 41.688 42.059 -0.011 0.000 0.892 99 L HN 0.090 nan 8.230 nan 0.000 0.431 100 L N -0.817 120.503 121.223 0.162 0.000 2.046 100 L HA -0.208 4.141 4.340 0.016 0.000 0.208 100 L C 2.785 179.763 176.870 0.179 0.000 1.077 100 L CA 1.578 56.548 54.840 0.217 0.000 0.747 100 L CB -0.616 41.632 42.059 0.315 0.000 0.896 100 L HN 0.327 nan 8.230 nan 0.000 0.432 101 R N -0.153 120.459 120.500 0.188 0.000 2.073 101 R HA -0.160 4.190 4.340 0.016 0.000 0.234 101 R C 2.282 178.600 176.300 0.031 0.000 1.134 101 R CA 2.140 58.271 56.100 0.053 0.000 0.952 101 R CB -0.295 30.040 30.300 0.058 0.000 0.850 101 R HN 0.213 nan 8.270 nan 0.000 0.433 102 T N 1.551 116.133 114.554 0.046 0.000 2.708 102 T HA -0.098 4.262 4.350 0.016 0.000 0.266 102 T C 1.793 176.518 174.700 0.042 0.000 1.037 102 T CA 1.485 63.607 62.100 0.036 0.000 1.146 102 T CB -0.186 68.704 68.868 0.035 0.000 0.865 102 T HN 0.171 nan 8.240 nan 0.000 0.435 103 L N 1.267 122.526 121.223 0.060 0.000 2.043 103 L HA -0.139 4.211 4.340 0.016 0.000 0.212 103 L C 2.103 179.006 176.870 0.055 0.000 1.075 103 L CA 1.093 55.974 54.840 0.068 0.000 0.752 103 L CB -0.613 41.502 42.059 0.093 0.000 0.891 103 L HN 0.262 nan 8.230 nan 0.000 0.432 104 N N 0.217 118.943 118.700 0.044 0.000 2.449 104 N HA -0.036 4.714 4.740 0.016 0.000 0.191 104 N C 0.129 175.645 175.510 0.010 0.000 1.161 104 N CA 0.552 53.619 53.050 0.027 0.000 0.863 104 N CB 0.297 38.786 38.487 0.003 0.000 0.980 104 N HN 0.520 nan 8.380 nan 0.000 0.458 105 Q N 0.893 120.700 119.800 0.012 0.000 2.831 105 Q HA 0.250 4.600 4.340 0.016 0.000 0.366 105 Q C -2.332 173.672 176.000 0.007 0.000 0.899 105 Q CA -1.338 54.467 55.803 0.004 0.000 0.987 105 Q CB 1.531 30.269 28.738 0.001 0.000 1.382 105 Q HN 0.185 nan 8.270 nan 0.000 0.403 106 P HA 0.023 nan 4.420 nan 0.000 0.276 106 P C -0.342 176.954 177.300 -0.008 0.000 1.261 106 P CA -0.314 62.781 63.100 -0.009 0.000 0.800 106 P CB 0.943 32.621 31.700 -0.037 0.000 1.066 107 D N -0.277 120.119 120.400 -0.007 0.000 2.399 107 D HA 0.044 4.694 4.640 0.016 0.000 0.241 107 D C 1.553 177.846 176.300 -0.011 0.000 1.133 107 D CA 0.518 54.517 54.000 -0.001 0.000 0.890 107 D CB 1.114 41.921 40.800 0.011 0.000 1.201 107 D HN 0.454 nan 8.370 nan 0.000 0.432 108 S N 3.017 118.715 115.700 -0.004 0.000 2.413 108 S HA -0.289 4.191 4.470 0.016 0.000 0.237 108 S C 1.716 176.308 174.600 -0.012 0.000 1.044 108 S CA 1.767 59.963 58.200 -0.006 0.000 1.024 108 S CB -0.398 62.802 63.200 -0.000 0.000 0.829 108 S HN 0.707 nan 8.310 nan 0.000 0.475 109 Q N -0.994 118.801 119.800 -0.010 0.000 2.432 109 Q HA 0.321 4.670 4.340 0.016 0.000 0.205 109 Q C 0.071 176.045 176.000 -0.043 0.000 0.945 109 Q CA -0.082 55.715 55.803 -0.011 0.000 0.924 109 Q CB 0.038 28.782 28.738 0.010 0.000 1.016 109 Q HN 0.651 nan 8.270 nan 0.000 0.503 110 L N 0.268 121.449 121.223 -0.071 0.000 2.331 110 L HA 0.303 4.653 4.340 0.016 0.000 0.275 110 L C -0.989 175.776 176.870 -0.176 0.000 1.022 110 L CA -0.362 54.379 54.840 -0.166 0.000 0.812 110 L CB 1.777 43.728 42.059 -0.179 0.000 1.257 110 L HN -0.167 nan 8.230 nan 0.000 0.435 111 Q N 3.816 123.452 119.800 -0.275 0.000 2.333 111 Q HA 0.639 4.989 4.340 0.016 0.000 0.268 111 Q C -1.967 173.889 176.000 -0.240 0.000 1.007 111 Q CA -0.707 55.003 55.803 -0.156 0.000 0.810 111 Q CB 1.514 30.237 28.738 -0.025 0.000 1.264 111 Q HN 0.670 nan 8.270 nan 0.000 0.452 112 L N 3.526 124.708 121.223 -0.068 0.000 2.614 112 L HA 0.566 4.915 4.340 0.016 0.000 0.264 112 L C -1.584 175.356 176.870 0.116 0.000 0.940 112 L CA 0.106 54.939 54.840 -0.012 0.000 0.903 112 L CB 2.238 44.247 42.059 -0.083 0.000 1.306 112 L HN 0.678 nan 8.230 nan 0.000 0.410 113 T N 0.374 115.066 114.554 0.231 0.000 2.909 113 T HA 0.819 5.179 4.350 0.016 0.000 0.299 113 T C -0.652 174.184 174.700 0.226 0.000 1.073 113 T CA -0.565 61.668 62.100 0.222 0.000 0.999 113 T CB 1.946 70.969 68.868 0.258 0.000 1.098 113 T HN 0.771 nan 8.240 nan 0.000 0.477 114 T N 0.377 114.980 114.554 0.082 0.000 2.952 114 T HA 0.766 5.126 4.350 0.016 0.000 0.305 114 T C -0.415 174.090 174.700 -0.324 0.000 1.064 114 T CA -0.072 61.947 62.100 -0.135 0.000 1.008 114 T CB 1.132 70.002 68.868 0.002 0.000 1.078 114 T HN 1.344 nan 8.240 nan 0.000 0.459 115 G N 2.506 110.732 108.800 -0.957 0.000 2.660 115 G HA2 0.569 4.539 3.960 0.016 0.000 0.294 115 G HA3 0.569 4.539 3.960 0.016 0.000 0.294 115 G C -1.740 173.039 174.900 -0.202 0.000 1.369 115 G CA -0.709 44.095 45.100 -0.494 0.000 0.912 115 G HN 0.804 nan 8.290 nan 0.000 0.479 116 N N 0.038 118.835 118.700 0.161 0.000 2.410 116 N HA 0.558 5.308 4.740 0.016 0.000 0.287 116 N C -0.579 175.060 175.510 0.215 0.000 1.044 116 N CA -0.527 52.645 53.050 0.202 0.000 0.881 116 N CB 2.102 40.640 38.487 0.086 0.000 1.405 116 N HN 0.725 nan 8.380 nan 0.000 0.490 117 G N 2.459 111.352 108.800 0.154 0.000 2.478 117 G HA2 0.479 4.448 3.960 0.016 0.000 0.317 117 G HA3 0.479 4.448 3.960 0.016 0.000 0.317 117 G C -1.262 173.514 174.900 -0.206 0.000 1.259 117 G CA -0.433 44.539 45.100 -0.214 0.000 0.933 117 G HN 0.454 nan 8.290 nan 0.000 0.478 118 L N 2.942 123.986 121.223 -0.299 0.000 2.277 118 L HA 0.607 4.957 4.340 0.016 0.000 0.284 118 L C -1.130 175.646 176.870 -0.157 0.000 1.028 118 L CA -1.043 53.703 54.840 -0.157 0.000 0.835 118 L CB 0.176 42.123 42.059 -0.188 0.000 1.215 118 L HN 0.367 nan 8.230 nan 0.000 0.425 119 F N 6.145 126.218 119.950 0.205 0.000 2.390 119 F HA 0.427 4.963 4.527 0.016 0.000 0.361 119 F C -0.129 175.890 175.800 0.365 0.000 1.124 119 F CA -0.295 57.864 58.000 0.265 0.000 1.149 119 F CB 0.492 39.644 39.000 0.252 0.000 1.160 119 F HN 0.232 nan 8.300 nan 0.000 0.501 120 L N 3.414 124.862 121.223 0.375 0.000 2.322 120 L HA 0.486 4.836 4.340 0.016 0.000 0.281 120 L C 0.387 177.468 176.870 0.352 0.000 1.014 120 L CA -0.915 54.140 54.840 0.358 0.000 0.815 120 L CB 1.577 43.740 42.059 0.173 0.000 1.247 120 L HN 0.583 nan 8.230 nan 0.000 0.421 121 S N 1.025 117.007 115.700 0.469 0.000 2.580 121 S HA 0.130 4.609 4.470 0.016 0.000 0.266 121 S C -0.006 174.711 174.600 0.194 0.000 1.354 121 S CA -0.693 57.735 58.200 0.380 0.000 1.008 121 S CB 0.482 63.949 63.200 0.444 0.000 0.898 121 S HN 0.611 nan 8.310 nan 0.000 0.555 122 E N 0.471 120.753 120.200 0.136 0.000 2.257 122 E HA 0.430 4.790 4.350 0.016 0.000 0.278 122 E C 1.045 177.692 176.600 0.079 0.000 1.049 122 E CA 0.392 56.844 56.400 0.086 0.000 0.876 122 E CB 0.478 30.213 29.700 0.057 0.000 1.035 122 E HN 1.013 nan 8.360 nan 0.000 0.419 123 G N 3.356 112.195 108.800 0.064 0.000 2.195 123 G HA2 -0.259 3.711 3.960 0.016 0.000 0.224 123 G HA3 -0.259 3.711 3.960 0.016 0.000 0.224 123 G C 0.191 175.122 174.900 0.053 0.000 0.990 123 G CA -0.438 44.693 45.100 0.051 0.000 0.639 123 G HN 0.524 nan 8.290 nan 0.000 0.514 124 L N 1.494 122.760 121.223 0.073 0.000 2.477 124 L HA 0.542 4.892 4.340 0.016 0.000 0.272 124 L C 0.971 177.870 176.870 0.048 0.000 1.157 124 L CA 0.627 55.510 54.840 0.071 0.000 0.889 124 L CB 0.359 42.485 42.059 0.111 0.000 1.158 124 L HN 0.336 nan 8.230 nan 0.000 0.473 125 K N 7.201 127.619 120.400 0.031 0.000 2.150 125 K HA 0.390 4.720 4.320 0.016 0.000 0.261 125 K C -0.369 176.236 176.600 0.009 0.000 1.127 125 K CA -0.326 55.971 56.287 0.017 0.000 0.989 125 K CB -0.461 32.045 32.500 0.009 0.000 1.475 125 K HN 0.651 nan 8.250 nan 0.000 0.391 126 L N 0.760 121.992 121.223 0.015 0.000 2.473 126 L HA 0.230 4.579 4.340 0.016 0.000 0.268 126 L C 0.526 177.401 176.870 0.008 0.000 1.215 126 L CA -0.843 54.004 54.840 0.011 0.000 0.823 126 L CB 1.299 43.381 42.059 0.037 0.000 1.099 126 L HN 0.349 nan 8.230 nan 0.000 0.483 127 V N 1.599 121.519 119.914 0.010 0.000 2.432 127 V HA 0.008 4.138 4.120 0.016 0.000 0.271 127 V C 0.729 176.852 176.094 0.048 0.000 1.046 127 V CA -0.307 62.003 62.300 0.016 0.000 0.945 127 V CB 0.981 32.801 31.823 -0.004 0.000 0.992 127 V HN 0.720 nan 8.190 nan 0.000 0.471 128 D N 3.180 123.591 120.400 0.018 0.000 2.157 128 D HA -0.222 4.428 4.640 0.016 0.000 0.191 128 D C 1.954 178.257 176.300 0.005 0.000 1.004 128 D CA 1.819 55.822 54.000 0.005 0.000 0.854 128 D CB 0.183 40.979 40.800 -0.008 0.000 0.936 128 D HN 0.660 nan 8.370 nan 0.000 0.446 129 K N -0.449 119.959 120.400 0.014 0.000 2.009 129 K HA -0.196 4.134 4.320 0.016 0.000 0.210 129 K C 2.238 178.844 176.600 0.010 0.000 1.049 129 K CA 1.058 57.347 56.287 0.003 0.000 0.929 129 K CB -0.428 32.076 32.500 0.006 0.000 0.714 129 K HN 0.035 nan 8.250 nan 0.000 0.440 130 F N 1.667 121.557 119.950 -0.100 0.000 2.063 130 F HA -0.303 4.232 4.527 0.014 0.000 0.298 130 F C 2.003 177.723 175.800 -0.133 0.000 1.109 130 F CA 1.397 59.321 58.000 -0.127 0.000 1.212 130 F CB -0.504 38.413 39.000 -0.139 0.000 0.973 130 F HN 0.072 nan 8.300 nan 0.000 0.480 131 L N 1.007 122.175 121.223 -0.091 0.000 2.043 131 L HA -0.214 4.136 4.340 0.016 0.000 0.212 131 L C 2.621 179.357 176.870 -0.224 0.000 1.075 131 L CA 2.688 57.414 54.840 -0.190 0.000 0.752 131 L CB -1.881 40.135 42.059 -0.072 0.000 0.891 131 L HN 0.464 nan 8.230 nan 0.000 0.432 132 E N -0.864 119.243 120.200 -0.155 0.000 2.107 132 E HA -0.209 4.151 4.350 0.016 0.000 0.191 132 E C 1.831 178.334 176.600 -0.163 0.000 0.982 132 E CA 1.239 57.559 56.400 -0.134 0.000 0.809 132 E CB -0.591 29.057 29.700 -0.087 0.000 0.756 132 E HN 0.508 nan 8.360 nan 0.000 0.459 133 D N 0.168 120.447 120.400 -0.201 0.000 2.097 133 D HA -0.138 4.512 4.640 0.016 0.000 0.195 133 D C 2.304 178.462 176.300 -0.236 0.000 0.989 133 D CA 2.400 56.272 54.000 -0.214 0.000 0.827 133 D CB -0.240 40.423 40.800 -0.228 0.000 0.966 133 D HN 0.486 nan 8.370 nan 0.000 0.456 134 V N -1.122 118.558 119.914 -0.390 0.000 2.515 134 V HA -0.101 4.029 4.120 0.016 0.000 0.250 134 V C 2.304 178.282 176.094 -0.194 0.000 1.058 134 V CA 2.230 64.325 62.300 -0.341 0.000 1.064 134 V CB -1.168 30.267 31.823 -0.647 0.000 0.675 134 V HN 0.164 nan 8.190 nan 0.000 0.461 135 K N 0.984 121.264 120.400 -0.201 0.000 2.025 135 K HA -0.110 4.219 4.320 0.016 0.000 0.207 135 K C 2.400 178.950 176.600 -0.083 0.000 1.049 135 K CA 2.053 58.262 56.287 -0.130 0.000 0.933 135 K CB -1.029 31.395 32.500 -0.127 0.000 0.714 135 K HN 0.542 nan 8.250 nan 0.000 0.438 136 K N 0.064 120.402 120.400 -0.103 0.000 2.044 136 K HA 0.155 4.485 4.320 0.016 0.000 0.204 136 K C 2.324 178.830 176.600 -0.156 0.000 1.049 136 K CA 1.274 57.512 56.287 -0.082 0.000 0.945 136 K CB -0.486 31.964 32.500 -0.083 0.000 0.724 136 K HN 0.497 nan 8.250 nan 0.000 0.440 137 L N -1.325 119.760 121.223 -0.231 0.000 2.375 137 L HA 0.225 4.575 4.340 0.016 0.000 0.215 137 L C 1.173 177.557 176.870 -0.809 0.000 1.108 137 L CA 0.894 55.477 54.840 -0.429 0.000 0.830 137 L CB 0.073 41.912 42.059 -0.367 0.000 0.959 137 L HN 0.281 nan 8.230 nan 0.000 0.457 138 Y N -2.254 117.793 120.300 -0.422 0.000 2.707 138 Y HA 0.202 4.760 4.550 0.013 0.000 0.249 138 Y C 0.265 175.954 175.900 -0.352 0.000 1.166 138 Y CA -0.943 56.904 58.100 -0.423 0.000 1.184 138 Y CB -0.369 37.924 38.460 -0.278 0.000 1.240 138 Y HN 0.166 nan 8.280 nan 0.000 0.547 139 H N -1.156 117.922 119.070 0.014 0.000 2.636 139 H HA -0.218 4.349 4.556 0.017 0.000 0.312 139 H C 0.737 176.063 175.328 -0.004 0.000 1.106 139 H CA 0.565 56.611 56.048 -0.005 0.000 1.139 139 H CB -1.200 28.567 29.762 0.008 0.000 1.423 139 H HN 0.225 nan 8.280 nan 0.000 0.407 140 S N 0.673 116.382 115.700 0.015 0.000 2.549 140 S HA 0.134 4.613 4.470 0.016 0.000 0.279 140 S C 0.380 174.904 174.600 -0.127 0.000 1.321 140 S CA -0.658 57.510 58.200 -0.053 0.000 1.054 140 S CB 0.741 63.854 63.200 -0.145 0.000 0.899 140 S HN 0.412 nan 8.310 nan 0.000 0.497 141 E N 2.559 122.652 120.200 -0.178 0.000 2.146 141 E HA 0.497 4.856 4.350 0.016 0.000 0.282 141 E C -0.457 175.703 176.600 -0.734 0.000 0.989 141 E CA -0.593 55.550 56.400 -0.430 0.000 0.799 141 E CB 1.440 30.895 29.700 -0.409 0.000 1.088 141 E HN 0.678 nan 8.360 nan 0.000 0.397 142 A N 3.963 126.367 122.820 -0.693 0.000 2.328 142 A HA 0.533 4.863 4.320 0.016 0.000 0.284 142 A C -0.979 176.095 177.584 -0.851 0.000 1.160 142 A CA -0.204 51.473 52.037 -0.601 0.000 0.818 142 A CB -0.019 18.783 19.000 -0.331 0.000 1.087 142 A HN 0.485 nan 8.150 nan 0.000 0.504 143 F N 0.239 119.992 119.950 -0.329 0.000 2.577 143 F HA 0.555 5.091 4.527 0.016 0.000 0.318 143 F C 0.545 176.292 175.800 -0.087 0.000 1.065 143 F CA -0.379 57.471 58.000 -0.249 0.000 0.929 143 F CB 2.615 41.350 39.000 -0.442 0.000 1.237 143 F HN 0.397 nan 8.300 nan 0.000 0.468 144 T N 2.806 117.464 114.554 0.173 0.000 2.770 144 T HA 0.650 5.010 4.350 0.016 0.000 0.283 144 T C -0.832 173.923 174.700 0.093 0.000 0.988 144 T CA -0.601 61.571 62.100 0.119 0.000 0.957 144 T CB 1.097 70.007 68.868 0.070 0.000 0.930 144 T HN 0.575 nan 8.240 nan 0.000 0.443 145 V N 1.269 121.195 119.914 0.019 0.000 3.007 145 V HA 0.747 4.876 4.120 0.016 0.000 0.311 145 V C -0.907 175.037 176.094 -0.249 0.000 1.120 145 V CA -1.202 61.010 62.300 -0.146 0.000 0.980 145 V CB 2.389 34.038 31.823 -0.290 0.000 1.033 145 V HN 0.648 nan 8.190 nan 0.000 0.429 146 N N 1.903 120.475 118.700 -0.213 0.000 2.500 146 N HA 0.418 5.168 4.740 0.016 0.000 0.236 146 N C 0.014 175.430 175.510 -0.158 0.000 1.022 146 N CA -0.773 52.207 53.050 -0.116 0.000 0.935 146 N CB 0.487 38.952 38.487 -0.037 0.000 1.147 146 N HN 0.711 nan 8.380 nan 0.000 0.512 147 F N 1.150 121.118 119.950 0.030 0.000 2.641 147 F HA 0.143 4.680 4.527 0.016 0.000 0.298 147 F C 2.223 178.026 175.800 0.005 0.000 1.146 147 F CA 0.533 58.540 58.000 0.012 0.000 1.464 147 F CB -0.020 38.987 39.000 0.013 0.000 1.101 147 F HN 0.602 nan 8.300 nan 0.000 0.585 148 G N -1.166 107.718 108.800 0.140 0.000 2.421 148 G HA2 -0.210 3.760 3.960 0.016 0.000 0.217 148 G HA3 -0.210 3.760 3.960 0.016 0.000 0.217 148 G C 0.573 175.500 174.900 0.046 0.000 1.143 148 G CA 0.411 45.561 45.100 0.083 0.000 0.784 148 G HN 0.198 nan 8.290 nan 0.000 0.541 149 D N 0.419 120.831 120.400 0.020 0.000 2.631 149 D HA 0.194 4.843 4.640 0.016 0.000 0.227 149 D C 1.714 178.010 176.300 -0.008 0.000 1.146 149 D CA -0.063 53.936 54.000 -0.001 0.000 1.009 149 D CB -0.038 40.750 40.800 -0.020 0.000 1.057 149 D HN -0.014 nan 8.370 nan 0.000 0.509 150 T N 1.421 115.986 114.554 0.018 0.000 2.592 150 T HA -0.249 4.111 4.350 0.016 0.000 0.267 150 T C 1.524 176.221 174.700 -0.005 0.000 1.060 150 T CA 1.640 63.756 62.100 0.026 0.000 1.167 150 T CB 0.068 68.956 68.868 0.033 0.000 0.863 150 T HN 0.334 nan 8.240 nan 0.000 0.431 151 E N 0.459 120.653 120.200 -0.010 0.000 2.065 151 E HA -0.177 4.183 4.350 0.016 0.000 0.201 151 E C 2.210 178.786 176.600 -0.041 0.000 1.016 151 E CA 1.735 58.123 56.400 -0.021 0.000 0.818 151 E CB -0.640 29.050 29.700 -0.016 0.000 0.749 151 E HN 0.586 nan 8.360 nan 0.000 0.453 152 E N 0.721 120.893 120.200 -0.047 0.000 2.058 152 E HA -0.142 4.218 4.350 0.016 0.000 0.194 152 E C 1.913 178.448 176.600 -0.109 0.000 0.997 152 E CA 1.527 57.887 56.400 -0.066 0.000 0.801 152 E CB -0.387 29.277 29.700 -0.059 0.000 0.746 152 E HN 0.236 nan 8.360 nan 0.000 0.450 153 A N 0.704 123.442 122.820 -0.136 0.000 1.883 153 A HA -0.270 4.059 4.320 0.016 0.000 0.217 153 A C 2.102 179.568 177.584 -0.197 0.000 1.186 153 A CA 2.094 53.993 52.037 -0.230 0.000 0.624 153 A CB -0.534 18.322 19.000 -0.239 0.000 0.822 153 A HN 0.215 nan 8.150 nan 0.000 0.444 154 K N -0.533 119.803 120.400 -0.106 0.000 1.991 154 K HA -0.190 4.140 4.320 0.016 0.000 0.212 154 K C 2.249 178.782 176.600 -0.111 0.000 1.049 154 K CA 1.752 57.984 56.287 -0.092 0.000 0.932 154 K CB -0.237 32.238 32.500 -0.042 0.000 0.717 154 K HN 0.463 nan 8.250 nan 0.000 0.441 155 K N 1.154 121.503 120.400 -0.086 0.000 2.107 155 K HA -0.297 4.032 4.320 0.016 0.000 0.211 155 K C 2.198 178.743 176.600 -0.093 0.000 1.049 155 K CA 1.861 58.105 56.287 -0.073 0.000 0.927 155 K CB 0.008 32.474 32.500 -0.057 0.000 0.714 155 K HN 0.217 nan 8.250 nan 0.000 0.452 156 Q N -0.036 119.683 119.800 -0.136 0.000 2.049 156 Q HA -0.089 4.260 4.340 0.016 0.000 0.198 156 Q C 2.226 178.099 176.000 -0.211 0.000 0.971 156 Q CA 1.433 57.147 55.803 -0.148 0.000 0.833 156 Q CB 0.021 28.672 28.738 -0.145 0.000 0.896 156 Q HN 0.402 nan 8.270 nan 0.000 0.434 157 I N 1.108 121.433 120.570 -0.408 0.000 2.202 157 I HA -0.271 3.909 4.170 0.016 0.000 0.242 157 I C 1.741 177.803 176.117 -0.092 0.000 1.091 157 I CA 0.787 61.797 61.300 -0.483 0.000 1.368 157 I CB -0.345 37.317 38.000 -0.563 0.000 1.058 157 I HN 0.225 nan 8.210 nan 0.000 0.410 158 N N 0.939 119.593 118.700 -0.077 0.000 2.223 158 N HA -0.174 4.576 4.740 0.016 0.000 0.185 158 N C 1.370 176.873 175.510 -0.011 0.000 1.016 158 N CA 1.343 54.381 53.050 -0.021 0.000 0.863 158 N CB -0.415 38.054 38.487 -0.029 0.000 0.983 158 N HN 0.346 nan 8.380 nan 0.000 0.429 159 D N -0.203 120.187 120.400 -0.017 0.000 2.103 159 D HA -0.130 4.520 4.640 0.016 0.000 0.199 159 D C 1.825 178.120 176.300 -0.008 0.000 0.978 159 D CA 0.600 54.588 54.000 -0.021 0.000 0.829 159 D CB -0.520 40.265 40.800 -0.025 0.000 0.981 159 D HN 0.332 nan 8.370 nan 0.000 0.464 160 Y N 1.394 121.654 120.300 -0.067 0.000 2.165 160 Y HA -0.236 4.323 4.550 0.015 0.000 0.286 160 Y C 2.089 177.943 175.900 -0.076 0.000 1.155 160 Y CA 1.268 59.349 58.100 -0.032 0.000 1.164 160 Y CB -0.204 38.321 38.460 0.108 0.000 0.978 160 Y HN -0.197 nan 8.280 nan 0.000 0.513 161 V N 0.699 120.625 119.914 0.021 0.000 2.358 161 V HA -0.265 3.864 4.120 0.016 0.000 0.246 161 V C 2.363 178.325 176.094 -0.220 0.000 1.047 161 V CA 2.214 64.459 62.300 -0.092 0.000 1.035 161 V CB -0.641 31.232 31.823 0.084 0.000 0.658 161 V HN 0.507 nan 8.190 nan 0.000 0.452 162 E N 0.389 120.505 120.200 -0.141 0.000 2.077 162 E HA -0.250 4.110 4.350 0.016 0.000 0.193 162 E C 2.475 178.945 176.600 -0.216 0.000 0.989 162 E CA 1.696 58.016 56.400 -0.134 0.000 0.800 162 E CB -0.032 29.619 29.700 -0.082 0.000 0.746 162 E HN 0.387 nan 8.360 nan 0.000 0.452 163 K N -0.299 119.944 120.400 -0.262 0.000 2.057 163 K HA -0.063 4.267 4.320 0.016 0.000 0.207 163 K C 2.080 178.416 176.600 -0.441 0.000 1.049 163 K CA 1.343 57.453 56.287 -0.294 0.000 0.931 163 K CB -0.968 31.387 32.500 -0.242 0.000 0.714 163 K HN 0.451 nan 8.250 nan 0.000 0.440 164 G N -0.352 108.019 108.800 -0.714 0.000 2.422 164 G HA2 -0.194 3.776 3.960 0.016 0.000 0.218 164 G HA3 -0.194 3.776 3.960 0.016 0.000 0.218 164 G C 1.479 176.005 174.900 -0.624 0.000 1.140 164 G CA 1.437 45.878 45.100 -1.097 0.000 0.775 164 G HN 0.653 nan 8.290 nan 0.000 0.545 165 T N -2.120 112.195 114.554 -0.399 0.000 3.186 165 T HA 0.296 4.655 4.350 0.016 0.000 0.257 165 T C 0.635 175.236 174.700 -0.164 0.000 1.029 165 T CA -0.022 62.046 62.100 -0.053 0.000 0.916 165 T CB -0.145 68.776 68.868 0.088 0.000 1.041 165 T HN 0.401 nan 8.240 nan 0.000 0.562 166 Q N 0.792 120.349 119.800 -0.406 0.000 2.426 166 Q HA -0.230 4.120 4.340 0.016 0.000 0.359 166 Q C 1.267 177.191 176.000 -0.126 0.000 1.381 166 Q CA 0.598 56.189 55.803 -0.354 0.000 1.060 166 Q CB -1.946 26.411 28.738 -0.635 0.000 1.253 166 Q HN 1.031 nan 8.270 nan 0.000 0.363 167 G N -1.697 107.051 108.800 -0.087 0.000 2.189 167 G HA2 -0.470 3.500 3.960 0.016 0.000 0.267 167 G HA3 -0.470 3.500 3.960 0.016 0.000 0.267 167 G C 0.820 175.734 174.900 0.024 0.000 0.975 167 G CA 1.112 46.195 45.100 -0.028 0.000 0.644 167 G HN 0.718 nan 8.290 nan 0.000 0.537 168 K N -0.249 120.193 120.400 0.071 0.000 2.116 168 K HA 0.578 4.908 4.320 0.016 0.000 0.203 168 K C 1.170 177.821 176.600 0.085 0.000 1.052 168 K CA 1.416 57.773 56.287 0.118 0.000 0.952 168 K CB -0.039 32.597 32.500 0.227 0.000 0.729 168 K HN 0.795 nan 8.250 nan 0.000 0.446 169 I N 1.869 122.479 120.570 0.067 0.000 2.405 169 I HA 0.297 4.477 4.170 0.016 0.000 0.280 169 I C -1.082 175.048 176.117 0.021 0.000 1.027 169 I CA -1.011 60.320 61.300 0.052 0.000 1.161 169 I CB 1.978 40.021 38.000 0.072 0.000 1.300 169 I HN -0.084 nan 8.210 nan 0.000 0.463 170 V N 4.593 124.517 119.914 0.016 0.000 2.630 170 V HA 0.294 4.424 4.120 0.016 0.000 0.305 170 V C 0.291 176.389 176.094 0.006 0.000 1.046 170 V CA -0.530 61.772 62.300 0.003 0.000 0.934 170 V CB 1.699 33.522 31.823 -0.000 0.000 1.003 170 V HN 0.748 nan 8.190 nan 0.000 0.451 171 D N 1.690 122.090 120.400 -0.000 0.000 2.697 171 D HA -0.185 4.465 4.640 0.016 0.000 0.235 171 D C 0.904 177.210 176.300 0.011 0.000 1.167 171 D CA 0.576 54.577 54.000 0.001 0.000 0.656 171 D CB -0.124 40.675 40.800 -0.001 0.000 1.025 171 D HN 0.532 nan 8.370 nan 0.000 0.419 172 L N -0.552 120.683 121.223 0.021 0.000 2.187 172 L HA -0.092 4.258 4.340 0.016 0.000 0.213 172 L C 0.519 177.409 176.870 0.034 0.000 1.100 172 L CA 1.543 56.405 54.840 0.036 0.000 0.765 172 L CB 0.429 42.526 42.059 0.062 0.000 0.904 172 L HN 0.078 nan 8.230 nan 0.000 0.437 173 V N 0.422 120.348 119.914 0.019 0.000 2.376 173 V HA 0.512 4.641 4.120 0.016 0.000 0.287 173 V C 0.918 177.016 176.094 0.008 0.000 1.015 173 V CA 0.104 62.414 62.300 0.017 0.000 0.834 173 V CB 0.754 32.582 31.823 0.008 0.000 1.001 173 V HN 0.201 nan 8.190 nan 0.000 0.428 174 K N 2.502 122.909 120.400 0.012 0.000 2.276 174 K HA 0.597 4.927 4.320 0.016 0.000 0.198 174 K C 0.764 177.369 176.600 0.008 0.000 1.052 174 K CA 1.224 57.515 56.287 0.007 0.000 0.984 174 K CB 0.169 32.673 32.500 0.007 0.000 0.836 174 K HN 0.972 nan 8.250 nan 0.000 0.490 175 E N 0.248 120.456 120.200 0.013 0.000 2.265 175 E HA 0.636 4.995 4.350 0.016 0.000 0.262 175 E C -1.327 175.286 176.600 0.021 0.000 0.889 175 E CA -0.752 55.657 56.400 0.014 0.000 0.789 175 E CB 1.255 30.961 29.700 0.011 0.000 1.221 175 E HN 0.358 nan 8.360 nan 0.000 0.414 176 L N 2.314 123.556 121.223 0.031 0.000 2.313 176 L HA 0.490 4.840 4.340 0.016 0.000 0.283 176 L C -0.413 176.483 176.870 0.045 0.000 1.013 176 L CA -0.869 54.001 54.840 0.051 0.000 0.816 176 L CB 1.940 44.059 42.059 0.101 0.000 1.236 176 L HN 0.695 nan 8.230 nan 0.000 0.419 177 D N 3.650 124.055 120.400 0.008 0.000 2.425 177 D HA 0.171 4.821 4.640 0.016 0.000 0.247 177 D C 1.237 177.538 176.300 0.002 0.000 1.147 177 D CA 0.537 54.530 54.000 -0.011 0.000 0.879 177 D CB 1.423 42.193 40.800 -0.049 0.000 1.179 177 D HN 0.676 nan 8.370 nan 0.000 0.456 178 R N 3.186 123.701 120.500 0.025 0.000 2.152 178 R HA -0.130 4.220 4.340 0.016 0.000 0.232 178 R C 1.554 177.877 176.300 0.037 0.000 1.117 178 R CA 1.947 58.083 56.100 0.060 0.000 0.981 178 R CB -0.961 29.367 30.300 0.046 0.000 0.870 178 R HN 0.592 nan 8.270 nan 0.000 0.451 179 D N -0.319 120.064 120.400 -0.027 0.000 2.340 179 D HA 0.053 4.702 4.640 0.016 0.000 0.220 179 D C 0.009 176.213 176.300 -0.159 0.000 1.039 179 D CA 0.525 54.490 54.000 -0.059 0.000 0.866 179 D CB 0.157 40.924 40.800 -0.056 0.000 0.913 179 D HN 0.356 nan 8.370 nan 0.000 0.523 180 T N 0.241 114.623 114.554 -0.286 0.000 2.891 180 T HA -0.024 4.336 4.350 0.016 0.000 0.296 180 T C 1.525 175.820 174.700 -0.675 0.000 1.025 180 T CA -0.037 61.690 62.100 -0.621 0.000 1.149 180 T CB 1.580 69.817 68.868 -1.051 0.000 1.007 180 T HN -0.157 nan 8.240 nan 0.000 0.528 181 V N 3.144 122.752 119.914 -0.510 0.000 2.575 181 V HA 0.284 4.414 4.120 0.016 0.000 0.242 181 V C 0.231 176.298 176.094 -0.045 0.000 1.045 181 V CA 0.981 63.154 62.300 -0.213 0.000 1.065 181 V CB -0.313 31.439 31.823 -0.119 0.000 0.717 181 V HN 0.924 nan 8.190 nan 0.000 0.467 182 F N -1.697 118.124 119.950 -0.216 0.000 2.678 182 F HA 0.838 5.374 4.527 0.015 0.000 0.308 182 F C -0.938 174.861 175.800 -0.002 0.000 1.118 182 F CA -1.034 56.978 58.000 0.021 0.000 0.959 182 F CB 1.353 40.405 39.000 0.087 0.000 1.305 182 F HN -0.178 nan 8.300 nan 0.000 0.443 183 A N 3.801 126.996 122.820 0.625 0.000 2.340 183 A HA 0.640 4.970 4.320 0.016 0.000 0.297 183 A C -1.747 176.179 177.584 0.571 0.000 1.195 183 A CA -0.635 51.679 52.037 0.461 0.000 0.769 183 A CB 1.168 20.398 19.000 0.383 0.000 1.163 183 A HN 1.024 nan 8.150 nan 0.000 0.472 184 L N 4.093 125.597 121.223 0.468 0.000 2.278 184 L HA 0.569 4.919 4.340 0.016 0.000 0.287 184 L C -1.108 175.926 176.870 0.273 0.000 1.072 184 L CA -0.309 54.713 54.840 0.304 0.000 0.819 184 L CB 0.819 42.989 42.059 0.185 0.000 1.176 184 L HN 0.439 nan 8.230 nan 0.000 0.435 185 V N 4.763 124.872 119.914 0.325 0.000 2.487 185 V HA 0.478 4.608 4.120 0.016 0.000 0.298 185 V C -0.471 175.861 176.094 0.396 0.000 1.028 185 V CA -0.717 61.812 62.300 0.382 0.000 0.860 185 V CB 1.872 34.005 31.823 0.516 0.000 0.991 185 V HN 0.775 nan 8.190 nan 0.000 0.427 186 N N 2.675 121.598 118.700 0.371 0.000 2.262 186 N HA 0.778 5.528 4.740 0.016 0.000 0.295 186 N C -1.474 174.267 175.510 0.385 0.000 1.161 186 N CA -0.557 52.682 53.050 0.315 0.000 0.767 186 N CB 2.346 40.958 38.487 0.208 0.000 1.499 186 N HN 0.694 nan 8.380 nan 0.000 0.476 187 Y N 0.030 120.488 120.300 0.263 0.000 2.571 187 Y HA 0.705 5.266 4.550 0.018 0.000 0.341 187 Y C -1.652 174.376 175.900 0.213 0.000 1.076 187 Y CA -1.047 57.184 58.100 0.217 0.000 1.029 187 Y CB 1.064 39.625 38.460 0.167 0.000 1.308 187 Y HN 0.309 nan 8.280 nan 0.000 0.461 188 I N 3.652 124.452 120.570 0.383 0.000 2.533 188 I HA 0.391 4.571 4.170 0.016 0.000 0.290 188 I C -1.618 174.765 176.117 0.442 0.000 1.056 188 I CA -0.753 60.743 61.300 0.326 0.000 1.057 188 I CB 2.185 40.317 38.000 0.221 0.000 1.240 188 I HN 0.701 nan 8.210 nan 0.000 0.423 189 F N 7.377 127.504 119.950 0.295 0.000 2.495 189 F HA 0.622 5.159 4.527 0.016 0.000 0.327 189 F C -1.542 174.388 175.800 0.216 0.000 1.103 189 F CA -0.789 57.349 58.000 0.231 0.000 0.949 189 F CB 1.508 40.610 39.000 0.170 0.000 1.142 189 F HN 0.277 nan 8.300 nan 0.000 0.457 190 F N 6.416 125.853 119.950 -0.855 0.000 2.561 190 F HA 0.506 5.042 4.527 0.016 0.000 0.313 190 F C -1.392 173.895 175.800 -0.854 0.000 1.126 190 F CA -0.659 56.970 58.000 -0.618 0.000 0.918 190 F CB 1.319 40.120 39.000 -0.332 0.000 1.199 190 F HN 0.498 nan 8.300 nan 0.000 0.444 191 K N 4.869 124.735 120.400 -0.890 0.000 2.740 191 K HA 0.522 4.852 4.320 0.016 0.000 0.246 191 K C -1.113 175.132 176.600 -0.592 0.000 1.021 191 K CA -0.467 55.525 56.287 -0.490 0.000 1.021 191 K CB 1.139 33.533 32.500 -0.176 0.000 1.233 191 K HN 0.860 nan 8.250 nan 0.000 0.497 192 G N 1.360 109.846 108.800 -0.523 0.000 2.453 192 G HA2 0.424 4.393 3.960 0.016 0.000 0.323 192 G HA3 0.424 4.393 3.960 0.016 0.000 0.323 192 G C -1.252 173.596 174.900 -0.087 0.000 1.198 192 G CA -0.526 44.340 45.100 -0.389 0.000 0.959 192 G HN 0.236 nan 8.290 nan 0.000 0.482 193 K N 0.096 120.504 120.400 0.014 0.000 2.207 193 K HA 0.335 4.665 4.320 0.016 0.000 0.255 193 K C -0.860 175.808 176.600 0.113 0.000 0.941 193 K CA -0.819 55.473 56.287 0.010 0.000 0.825 193 K CB 1.699 34.222 32.500 0.038 0.000 1.119 193 K HN 0.617 nan 8.250 nan 0.000 0.430 194 W N 1.510 122.925 121.300 0.191 0.000 2.223 194 W HA 0.042 4.711 4.660 0.015 0.000 0.334 194 W C 1.897 178.422 176.519 0.010 0.000 1.334 194 W CA 0.084 57.453 57.345 0.039 0.000 1.246 194 W CB 0.318 29.765 29.460 -0.022 0.000 1.184 194 W HN 0.905 nan 8.180 nan 0.000 0.563 195 E N 2.095 122.444 120.200 0.248 0.000 2.070 195 E HA -0.233 4.127 4.350 0.016 0.000 0.197 195 E C 1.149 177.782 176.600 0.054 0.000 1.004 195 E CA 1.544 58.015 56.400 0.118 0.000 0.805 195 E CB 0.138 29.883 29.700 0.075 0.000 0.744 195 E HN 0.404 nan 8.360 nan 0.000 0.451 196 R N 1.525 122.025 120.500 0.000 0.000 2.407 196 R HA 0.333 4.683 4.340 0.016 0.000 0.298 196 R C -2.812 173.367 176.300 -0.201 0.000 1.166 196 R CA -1.641 54.390 56.100 -0.114 0.000 1.006 196 R CB 0.479 30.639 30.300 -0.233 0.000 1.145 196 R HN 0.168 nan 8.270 nan 0.000 0.538 197 P HA 0.471 nan 4.420 nan 0.000 0.276 197 P C -0.750 176.410 177.300 -0.234 0.000 1.252 197 P CA -0.514 62.569 63.100 -0.029 0.000 0.802 197 P CB 0.592 32.420 31.700 0.212 0.000 1.035 198 F N -0.556 119.397 119.950 0.005 0.000 2.382 198 F HA 0.226 4.762 4.527 0.015 0.000 0.331 198 F C 1.521 177.332 175.800 0.019 0.000 1.121 198 F CA -0.177 57.808 58.000 -0.024 0.000 1.183 198 F CB 0.355 39.317 39.000 -0.063 0.000 1.207 198 F HN 0.107 nan 8.300 nan 0.000 0.555 199 E N 1.380 121.690 120.200 0.183 0.000 2.146 199 E HA 0.149 4.509 4.350 0.016 0.000 0.282 199 E C 0.922 177.580 176.600 0.098 0.000 0.989 199 E CA -0.139 56.327 56.400 0.111 0.000 0.799 199 E CB 1.799 31.537 29.700 0.062 0.000 1.088 199 E HN 0.472 nan 8.360 nan 0.000 0.397 200 V N 4.490 124.455 119.914 0.085 0.000 2.363 200 V HA -0.360 3.770 4.120 0.016 0.000 0.254 200 V C 2.248 178.359 176.094 0.029 0.000 1.074 200 V CA 2.574 64.908 62.300 0.056 0.000 1.069 200 V CB -0.802 31.051 31.823 0.050 0.000 0.659 200 V HN 0.686 nan 8.190 nan 0.000 0.455 201 K N -0.019 120.398 120.400 0.028 0.000 2.442 201 K HA -0.156 4.174 4.320 0.016 0.000 0.198 201 K C 1.087 177.689 176.600 0.004 0.000 1.042 201 K CA 1.763 58.059 56.287 0.014 0.000 0.958 201 K CB -0.218 32.291 32.500 0.015 0.000 0.766 201 K HN 0.400 nan 8.250 nan 0.000 0.474 202 D N 0.997 121.400 120.400 0.006 0.000 2.360 202 D HA -0.002 4.648 4.640 0.016 0.000 0.210 202 D C -0.241 176.028 176.300 -0.052 0.000 1.047 202 D CA 0.422 54.412 54.000 -0.017 0.000 0.854 202 D CB 0.434 41.234 40.800 -0.000 0.000 0.936 202 D HN 0.103 nan 8.370 nan 0.000 0.514 203 T N 1.743 116.270 114.554 -0.046 0.000 2.743 203 T HA 0.449 4.808 4.350 0.016 0.000 0.290 203 T C 0.384 175.051 174.700 -0.054 0.000 0.908 203 T CA 0.049 62.104 62.100 -0.075 0.000 1.092 203 T CB 0.649 69.478 68.868 -0.065 0.000 0.882 203 T HN 0.231 nan 8.240 nan 0.000 0.531 204 E N 2.465 122.628 120.200 -0.061 0.000 2.320 204 E HA 0.589 4.948 4.350 0.016 0.000 0.264 204 E C -0.599 175.982 176.600 -0.032 0.000 0.923 204 E CA -1.070 55.308 56.400 -0.036 0.000 0.796 204 E CB 0.809 30.494 29.700 -0.025 0.000 1.262 204 E HN 0.623 nan 8.360 nan 0.000 0.428 205 E N 0.484 120.672 120.200 -0.019 0.000 2.316 205 E HA 0.372 4.731 4.350 0.016 0.000 0.275 205 E C -0.723 175.874 176.600 -0.004 0.000 1.029 205 E CA 0.360 56.752 56.400 -0.014 0.000 0.871 205 E CB 0.600 30.292 29.700 -0.012 0.000 1.022 205 E HN 0.482 nan 8.360 nan 0.000 0.418 206 E N 2.348 122.548 120.200 0.002 0.000 2.392 206 E HA 0.247 4.607 4.350 0.016 0.000 0.269 206 E C -1.199 175.395 176.600 -0.011 0.000 0.924 206 E CA -1.058 55.345 56.400 0.005 0.000 0.784 206 E CB 1.235 30.956 29.700 0.035 0.000 1.292 206 E HN 0.433 nan 8.360 nan 0.000 0.447 207 D N 1.089 121.452 120.400 -0.062 0.000 2.390 207 D HA 0.133 4.782 4.640 0.016 0.000 0.249 207 D C -1.128 175.044 176.300 -0.214 0.000 1.144 207 D CA 0.468 54.376 54.000 -0.153 0.000 0.880 207 D CB 0.234 40.885 40.800 -0.248 0.000 1.182 207 D HN 0.182 nan 8.370 nan 0.000 0.451 208 F N 2.121 121.897 119.950 -0.290 0.000 2.426 208 F HA 0.222 4.759 4.527 0.015 0.000 0.348 208 F C -0.056 175.589 175.800 -0.258 0.000 1.124 208 F CA -0.854 57.002 58.000 -0.240 0.000 1.008 208 F CB 0.761 39.701 39.000 -0.099 0.000 1.139 208 F HN 0.284 nan 8.300 nan 0.000 0.452 209 H N 5.408 124.287 119.070 -0.318 0.000 3.004 209 H HA 0.218 4.784 4.556 0.016 0.000 0.267 209 H C 0.905 176.181 175.328 -0.087 0.000 1.165 209 H CA -0.389 55.566 56.048 -0.155 0.000 1.450 209 H CB 0.845 30.500 29.762 -0.179 0.000 1.488 209 H HN 0.534 nan 8.280 nan 0.000 0.478 210 V N 2.387 122.421 119.914 0.199 0.000 2.273 210 V HA -0.105 4.024 4.120 0.016 0.000 0.242 210 V C 0.824 177.004 176.094 0.143 0.000 1.035 210 V CA 1.836 64.277 62.300 0.234 0.000 1.013 210 V CB -0.157 31.795 31.823 0.214 0.000 0.652 210 V HN 0.876 nan 8.190 nan 0.000 0.452 211 D N -3.767 116.700 120.400 0.112 0.000 2.812 211 D HA 0.166 4.816 4.640 0.016 0.000 0.318 211 D C 0.634 176.971 176.300 0.061 0.000 1.234 211 D CA -0.665 53.380 54.000 0.076 0.000 0.989 211 D CB 0.584 41.424 40.800 0.067 0.000 1.442 211 D HN -0.105 nan 8.370 nan 0.000 0.537 212 Q N -1.153 118.669 119.800 0.037 0.000 2.133 212 Q HA -0.121 4.229 4.340 0.016 0.000 0.208 212 Q C 1.560 177.580 176.000 0.033 0.000 0.991 212 Q CA 2.554 58.371 55.803 0.023 0.000 0.867 212 Q CB -0.137 28.610 28.738 0.013 0.000 0.911 212 Q HN 0.500 nan 8.270 nan 0.000 0.417 213 V N -3.940 115.998 119.914 0.040 0.000 3.319 213 V HA 0.252 4.382 4.120 0.016 0.000 0.317 213 V C -0.009 176.115 176.094 0.050 0.000 1.411 213 V CA -0.256 62.068 62.300 0.039 0.000 1.112 213 V CB 0.998 32.839 31.823 0.029 0.000 1.031 213 V HN -0.060 nan 8.190 nan 0.000 0.448 214 T N 1.415 116.009 114.554 0.067 0.000 2.934 214 T HA 0.507 4.867 4.350 0.016 0.000 0.328 214 T C -0.165 174.592 174.700 0.095 0.000 1.068 214 T CA -0.019 62.125 62.100 0.073 0.000 1.018 214 T CB 1.279 70.192 68.868 0.074 0.000 1.009 214 T HN 0.375 nan 8.240 nan 0.000 0.471 215 T N 3.120 117.720 114.554 0.076 0.000 2.823 215 T HA 0.721 5.081 4.350 0.016 0.000 0.279 215 T C -0.108 174.614 174.700 0.037 0.000 0.998 215 T CA -0.685 61.446 62.100 0.052 0.000 0.994 215 T CB 1.408 70.299 68.868 0.037 0.000 0.960 215 T HN 0.600 nan 8.240 nan 0.000 0.448 216 V N 0.540 120.480 119.914 0.044 0.000 2.841 216 V HA 0.685 4.815 4.120 0.016 0.000 0.310 216 V C -0.868 175.243 176.094 0.027 0.000 1.090 216 V CA -1.229 61.093 62.300 0.037 0.000 0.930 216 V CB 2.016 33.864 31.823 0.043 0.000 1.014 216 V HN 0.577 nan 8.190 nan 0.000 0.425 217 K N 3.220 123.623 120.400 0.005 0.000 2.297 217 K HA 0.624 4.954 4.320 0.016 0.000 0.286 217 K C -0.316 176.278 176.600 -0.010 0.000 1.053 217 K CA -0.095 56.191 56.287 -0.002 0.000 0.940 217 K CB 1.587 34.083 32.500 -0.008 0.000 1.019 217 K HN 1.212 nan 8.250 nan 0.000 0.475 218 V N 0.103 120.013 119.914 -0.006 0.000 2.925 218 V HA 0.500 4.629 4.120 0.016 0.000 0.311 218 V C -2.715 173.361 176.094 -0.030 0.000 1.104 218 V CA -2.762 59.517 62.300 -0.035 0.000 0.954 218 V CB 2.051 33.827 31.823 -0.079 0.000 1.022 218 V HN 0.480 nan 8.190 nan 0.000 0.427 219 P HA 0.208 nan 4.420 nan 0.000 0.260 219 P C -0.779 176.478 177.300 -0.071 0.000 1.207 219 P CA 0.314 63.383 63.100 -0.051 0.000 0.780 219 P CB 0.570 32.240 31.700 -0.051 0.000 0.789 220 M N 5.493 125.048 119.600 -0.075 0.000 2.114 220 M HA 0.336 4.826 4.480 0.016 0.000 0.332 220 M C -0.287 175.892 176.300 -0.203 0.000 1.014 220 M CA -0.606 54.629 55.300 -0.108 0.000 0.956 220 M CB 0.756 33.338 32.600 -0.030 0.000 1.551 220 M HN 0.187 nan 8.290 nan 0.000 0.427 221 M N 4.561 123.959 119.600 -0.337 0.000 2.240 221 M HA 0.380 4.870 4.480 0.016 0.000 0.333 221 M C -0.349 175.641 176.300 -0.518 0.000 1.110 221 M CA 0.212 55.207 55.300 -0.507 0.000 1.173 221 M CB 0.634 32.650 32.600 -0.974 0.000 1.458 221 M HN 0.611 nan 8.290 nan 0.000 0.458 222 K N 0.925 121.137 120.400 -0.313 0.000 2.562 222 K HA 0.743 5.073 4.320 0.016 0.000 0.267 222 K C -1.503 175.207 176.600 0.183 0.000 0.938 222 K CA -1.140 55.044 56.287 -0.172 0.000 0.840 222 K CB 2.420 34.572 32.500 -0.581 0.000 1.390 222 K HN 0.747 nan 8.250 nan 0.000 0.428 223 R N 2.229 122.871 120.500 0.237 0.000 2.584 223 R HA 0.387 4.736 4.340 0.016 0.000 0.276 223 R C -1.853 174.549 176.300 0.170 0.000 1.046 223 R CA -0.955 55.240 56.100 0.159 0.000 0.906 223 R CB 1.566 31.879 30.300 0.021 0.000 1.215 223 R HN 0.688 nan 8.270 nan 0.000 0.449 224 L N 3.819 125.101 121.223 0.097 0.000 2.260 224 L HA 0.766 5.115 4.340 0.016 0.000 0.289 224 L C -0.345 176.558 176.870 0.054 0.000 1.057 224 L CA 0.679 55.586 54.840 0.112 0.000 0.811 224 L CB 1.162 43.254 42.059 0.054 0.000 1.184 224 L HN 0.856 nan 8.230 nan 0.000 0.429 225 G N 4.413 113.267 108.800 0.090 0.000 2.489 225 G HA2 0.338 4.307 3.960 0.016 0.000 0.305 225 G HA3 0.338 4.307 3.960 0.016 0.000 0.305 225 G C -1.486 173.256 174.900 -0.264 0.000 1.311 225 G CA -0.968 44.018 45.100 -0.190 0.000 0.813 225 G HN 0.254 nan 8.290 nan 0.000 0.480 226 M N 0.728 120.085 119.600 -0.405 0.000 2.120 226 M HA 0.541 5.030 4.480 0.016 0.000 0.354 226 M C -1.288 174.719 176.300 -0.487 0.000 1.287 226 M CA -0.170 54.963 55.300 -0.277 0.000 1.103 226 M CB 0.030 32.526 32.600 -0.173 0.000 1.623 226 M HN 0.318 nan 8.290 nan 0.000 0.471 227 F N 1.404 121.325 119.950 -0.048 0.000 2.579 227 F HA 0.368 4.905 4.527 0.015 0.000 0.324 227 F C 0.880 176.667 175.800 -0.023 0.000 1.058 227 F CA -0.954 57.016 58.000 -0.050 0.000 0.944 227 F CB 1.171 40.133 39.000 -0.063 0.000 1.245 227 F HN 0.457 nan 8.300 nan 0.000 0.477 228 N N 2.982 121.793 118.700 0.186 0.000 2.602 228 N HA 0.294 5.044 4.740 0.016 0.000 0.238 228 N C -1.281 174.288 175.510 0.098 0.000 1.084 228 N CA 0.179 53.295 53.050 0.109 0.000 0.952 228 N CB -0.156 38.375 38.487 0.073 0.000 1.244 228 N HN 0.514 nan 8.380 nan 0.000 0.512 229 I N 2.806 123.444 120.570 0.114 0.000 2.410 229 I HA 0.233 4.413 4.170 0.016 0.000 0.286 229 I C -0.302 175.919 176.117 0.174 0.000 1.009 229 I CA -0.581 60.796 61.300 0.130 0.000 1.111 229 I CB 1.495 39.580 38.000 0.143 0.000 1.262 229 I HN 0.204 nan 8.210 nan 0.000 0.443 230 Q N 4.468 124.317 119.800 0.082 0.000 2.394 230 Q HA 0.412 4.762 4.340 0.016 0.000 0.273 230 Q C -0.834 175.060 176.000 -0.177 0.000 1.089 230 Q CA -0.822 54.976 55.803 -0.009 0.000 0.812 230 Q CB 2.970 31.651 28.738 -0.095 0.000 1.353 230 Q HN 0.545 nan 8.270 nan 0.000 0.438 231 H N 0.842 119.562 119.070 -0.584 0.000 2.552 231 H HA 0.515 5.082 4.556 0.018 0.000 0.311 231 H C -1.208 173.828 175.328 -0.487 0.000 1.071 231 H CA -0.459 54.916 56.048 -1.122 0.000 1.307 231 H CB 0.993 29.683 29.762 -1.787 0.000 1.416 231 H HN 0.763 nan 8.280 nan 0.000 0.464 232 A N 4.860 127.257 122.820 -0.705 0.000 2.838 232 A HA 0.354 4.684 4.320 0.016 0.000 0.337 232 A C 1.454 178.748 177.584 -0.483 0.000 1.383 232 A CA -0.059 51.798 52.037 -0.300 0.000 0.985 232 A CB -0.084 19.033 19.000 0.196 0.000 1.157 232 A HN 0.990 nan 8.150 nan 0.000 0.497 233 K N 1.731 121.781 120.400 -0.584 0.000 2.059 233 K HA -0.254 4.076 4.320 0.016 0.000 0.212 233 K C 1.778 178.298 176.600 -0.134 0.000 1.050 233 K CA 2.495 58.562 56.287 -0.368 0.000 0.927 233 K CB -0.640 31.751 32.500 -0.181 0.000 0.714 233 K HN 0.594 nan 8.250 nan 0.000 0.447 234 K N 0.159 120.512 120.400 -0.078 0.000 2.281 234 K HA 0.012 4.342 4.320 0.016 0.000 0.203 234 K C 1.628 178.275 176.600 0.079 0.000 1.046 234 K CA 1.344 57.631 56.287 -0.000 0.000 0.938 234 K CB -0.185 32.289 32.500 -0.043 0.000 0.737 234 K HN 0.525 nan 8.250 nan 0.000 0.458 235 L N -1.056 120.199 121.223 0.054 0.000 2.638 235 L HA 0.180 4.530 4.340 0.016 0.000 0.232 235 L C 0.134 177.113 176.870 0.182 0.000 1.099 235 L CA 0.012 54.922 54.840 0.118 0.000 0.883 235 L CB 0.114 42.238 42.059 0.108 0.000 1.136 235 L HN -0.050 nan 8.230 nan 0.000 0.492 236 S N 0.643 116.367 115.700 0.039 0.000 3.614 236 S HA -0.162 4.318 4.470 0.016 0.000 0.360 236 S C 0.207 174.868 174.600 0.101 0.000 1.023 236 S CA 0.668 58.883 58.200 0.024 0.000 1.114 236 S CB -1.277 61.909 63.200 -0.023 0.000 0.907 236 S HN 0.527 nan 8.310 nan 0.000 0.470 237 S N -0.983 114.739 115.700 0.037 0.000 2.588 237 S HA 0.717 5.196 4.470 0.016 0.000 0.275 237 S C -0.908 173.727 174.600 0.059 0.000 1.130 237 S CA -0.913 57.383 58.200 0.158 0.000 0.855 237 S CB 0.978 64.305 63.200 0.211 0.000 1.116 237 S HN 0.414 nan 8.310 nan 0.000 0.472 238 W N 1.270 122.636 121.300 0.110 0.000 2.469 238 W HA 0.636 5.307 4.660 0.019 0.000 0.320 238 W C -0.804 175.652 176.519 -0.104 0.000 1.086 238 W CA -0.527 56.843 57.345 0.041 0.000 1.211 238 W CB 1.036 30.521 29.460 0.043 0.000 1.298 238 W HN 0.280 nan 8.180 nan 0.000 0.525 239 V N 5.498 125.352 119.914 -0.101 0.000 2.398 239 V HA 0.372 4.502 4.120 0.016 0.000 0.286 239 V C -0.600 175.351 176.094 -0.238 0.000 1.026 239 V CA -1.030 61.024 62.300 -0.410 0.000 0.868 239 V CB 1.085 32.333 31.823 -0.959 0.000 0.982 239 V HN 0.348 nan 8.190 nan 0.000 0.443 240 L N 6.452 127.571 121.223 -0.173 0.000 2.307 240 L HA 0.680 5.029 4.340 0.016 0.000 0.284 240 L C -0.991 175.881 176.870 0.004 0.000 1.023 240 L CA -0.151 54.664 54.840 -0.042 0.000 0.810 240 L CB 1.427 43.478 42.059 -0.013 0.000 1.231 240 L HN 0.484 nan 8.230 nan 0.000 0.423 241 L N 6.275 127.522 121.223 0.040 0.000 2.276 241 L HA 0.513 4.863 4.340 0.016 0.000 0.286 241 L C -0.418 176.540 176.870 0.146 0.000 1.024 241 L CA 0.020 54.909 54.840 0.081 0.000 0.826 241 L CB 1.314 43.403 42.059 0.051 0.000 1.211 241 L HN 0.601 nan 8.230 nan 0.000 0.422 242 M N 3.274 122.995 119.600 0.202 0.000 2.129 242 M HA 0.322 4.811 4.480 0.016 0.000 0.348 242 M C -0.158 176.223 176.300 0.136 0.000 1.116 242 M CA -0.848 54.553 55.300 0.168 0.000 1.022 242 M CB 1.293 34.028 32.600 0.225 0.000 1.599 242 M HN 0.288 nan 8.290 nan 0.000 0.449 243 K N 3.184 123.647 120.400 0.104 0.000 2.211 243 K HA 0.384 4.714 4.320 0.016 0.000 0.275 243 K C -1.524 175.154 176.600 0.131 0.000 1.024 243 K CA -0.061 56.300 56.287 0.123 0.000 0.887 243 K CB 0.547 33.106 32.500 0.099 0.000 1.084 243 K HN 0.356 nan 8.250 nan 0.000 0.463 244 Y N 3.078 123.538 120.300 0.267 0.000 2.307 244 Y HA 0.243 4.802 4.550 0.015 0.000 0.324 244 Y C 0.422 176.396 175.900 0.123 0.000 1.238 244 Y CA -0.754 57.464 58.100 0.196 0.000 1.280 244 Y CB 0.850 39.409 38.460 0.165 0.000 1.248 244 Y HN 0.296 nan 8.280 nan 0.000 0.508 245 L N 3.573 124.945 121.223 0.248 0.000 2.678 245 L HA 0.222 4.572 4.340 0.016 0.000 0.276 245 L C 0.752 177.687 176.870 0.108 0.000 1.142 245 L CA 0.700 55.624 54.840 0.140 0.000 0.961 245 L CB -1.119 40.998 42.059 0.096 0.000 1.291 245 L HN 1.018 nan 8.230 nan 0.000 0.476 246 G N 3.152 112.014 108.800 0.103 0.000 2.297 246 G HA2 -0.219 3.751 3.960 0.016 0.000 0.209 246 G HA3 -0.219 3.751 3.960 0.016 0.000 0.209 246 G C -0.288 174.672 174.900 0.100 0.000 1.267 246 G CA -0.218 44.925 45.100 0.072 0.000 1.127 246 G HN 0.656 nan 8.290 nan 0.000 0.498 247 N N 1.245 119.991 118.700 0.076 0.000 2.802 247 N HA 0.559 5.308 4.740 0.016 0.000 0.288 247 N C 0.087 175.681 175.510 0.139 0.000 1.268 247 N CA 0.709 53.817 53.050 0.095 0.000 1.035 247 N CB 0.602 39.128 38.487 0.065 0.000 1.353 247 N HN 1.537 nan 8.380 nan 0.000 0.522 248 A N -0.425 122.525 122.820 0.215 0.000 2.498 248 A HA 0.830 5.160 4.320 0.016 0.000 0.298 248 A C -0.768 177.103 177.584 0.477 0.000 1.075 248 A CA -0.498 51.729 52.037 0.316 0.000 0.714 248 A CB 1.729 20.912 19.000 0.305 0.000 1.299 248 A HN 0.174 nan 8.150 nan 0.000 0.407 249 T N 0.487 115.319 114.554 0.463 0.000 2.982 249 T HA 0.671 5.031 4.350 0.016 0.000 0.321 249 T C -0.722 174.210 174.700 0.386 0.000 1.229 249 T CA 0.167 62.518 62.100 0.419 0.000 1.044 249 T CB 1.708 70.720 68.868 0.240 0.000 1.184 249 T HN 1.588 nan 8.240 nan 0.000 0.477 250 A N 3.149 126.180 122.820 0.351 0.000 2.318 250 A HA 0.859 5.188 4.320 0.016 0.000 0.324 250 A C -0.541 177.059 177.584 0.026 0.000 1.170 250 A CA -0.688 51.467 52.037 0.197 0.000 0.810 250 A CB 0.323 19.519 19.000 0.328 0.000 1.198 250 A HN 0.818 nan 8.150 nan 0.000 0.484 251 I N 2.130 122.618 120.570 -0.137 0.000 2.339 251 I HA 0.386 4.566 4.170 0.016 0.000 0.290 251 I C -1.207 174.654 176.117 -0.427 0.000 0.994 251 I CA -0.204 60.967 61.300 -0.215 0.000 1.191 251 I CB 1.154 39.062 38.000 -0.154 0.000 1.343 251 I HN 0.520 nan 8.210 nan 0.000 0.458 252 F N 5.602 125.410 119.950 -0.236 0.000 2.436 252 F HA 0.509 5.047 4.527 0.019 0.000 0.340 252 F C -0.379 175.236 175.800 -0.309 0.000 1.113 252 F CA -0.539 57.396 58.000 -0.109 0.000 1.022 252 F CB 1.268 40.258 39.000 -0.017 0.000 1.128 252 F HN 0.191 nan 8.300 nan 0.000 0.466 253 F N 4.232 124.287 119.950 0.176 0.000 2.402 253 F HA 0.463 4.999 4.527 0.016 0.000 0.355 253 F C -0.454 175.432 175.800 0.143 0.000 1.123 253 F CA -0.887 57.178 58.000 0.110 0.000 1.021 253 F CB 1.381 40.406 39.000 0.043 0.000 1.160 253 F HN 0.183 nan 8.300 nan 0.000 0.451 254 L N 7.540 128.928 121.223 0.274 0.000 2.283 254 L HA 0.566 4.915 4.340 0.016 0.000 0.281 254 L C -2.435 174.580 176.870 0.242 0.000 1.033 254 L CA -2.290 52.684 54.840 0.223 0.000 0.848 254 L CB 0.576 42.728 42.059 0.155 0.000 1.226 254 L HN 0.208 nan 8.230 nan 0.000 0.429 255 P HA 0.146 nan 4.420 nan 0.000 0.275 255 P C -0.800 176.596 177.300 0.160 0.000 1.227 255 P CA -0.316 62.895 63.100 0.185 0.000 0.781 255 P CB 0.834 32.626 31.700 0.152 0.000 0.906 256 D N 0.274 120.775 120.400 0.170 0.000 2.364 256 D HA 0.114 4.764 4.640 0.016 0.000 0.236 256 D C 0.981 177.324 176.300 0.070 0.000 1.221 256 D CA 0.561 54.639 54.000 0.131 0.000 0.891 256 D CB -0.016 40.862 40.800 0.131 0.000 1.190 256 D HN 0.516 nan 8.370 nan 0.000 0.449 257 E N -0.171 120.050 120.200 0.036 0.000 2.608 257 E HA 0.322 4.682 4.350 0.016 0.000 0.259 257 E C 1.389 177.999 176.600 0.017 0.000 0.951 257 E CA 0.291 56.697 56.400 0.010 0.000 0.945 257 E CB -0.707 28.986 29.700 -0.012 0.000 0.916 257 E HN 0.775 nan 8.360 nan 0.000 0.477 258 G N 1.733 110.545 108.800 0.019 0.000 2.200 258 G HA2 -0.295 3.675 3.960 0.016 0.000 0.267 258 G HA3 -0.295 3.675 3.960 0.016 0.000 0.267 258 G C 0.905 175.826 174.900 0.036 0.000 0.993 258 G CA 0.792 45.906 45.100 0.024 0.000 0.701 258 G HN 0.567 nan 8.290 nan 0.000 0.524 259 K N -0.597 119.835 120.400 0.053 0.000 2.455 259 K HA 0.355 4.685 4.320 0.016 0.000 0.206 259 K C 1.993 178.669 176.600 0.127 0.000 1.027 259 K CA -0.035 56.298 56.287 0.078 0.000 1.113 259 K CB 0.261 32.792 32.500 0.051 0.000 0.850 259 K HN 0.402 nan 8.250 nan 0.000 0.503 260 L N 2.170 123.456 121.223 0.105 0.000 1.970 260 L HA -0.294 4.055 4.340 0.016 0.000 0.212 260 L C 2.496 179.431 176.870 0.107 0.000 1.071 260 L CA 2.841 57.748 54.840 0.111 0.000 0.751 260 L CB -0.950 41.173 42.059 0.106 0.000 0.889 260 L HN 0.309 nan 8.230 nan 0.000 0.432 261 Q N -1.036 118.824 119.800 0.099 0.000 2.096 261 Q HA -0.327 4.023 4.340 0.016 0.000 0.204 261 Q C 2.261 178.306 176.000 0.075 0.000 0.982 261 Q CA 2.213 58.064 55.803 0.081 0.000 0.850 261 Q CB -1.770 27.008 28.738 0.066 0.000 0.901 261 Q HN 0.868 nan 8.270 nan 0.000 0.422 262 H N -0.190 118.887 119.070 0.011 0.000 2.352 262 H HA -0.080 4.487 4.556 0.019 0.000 0.299 262 H C 2.019 177.333 175.328 -0.024 0.000 1.097 262 H CA 1.943 57.988 56.048 -0.004 0.000 1.311 262 H CB -0.110 29.653 29.762 0.002 0.000 1.377 262 H HN 0.458 nan 8.280 nan 0.000 0.504 263 L N 0.935 122.189 121.223 0.051 0.000 1.994 263 L HA -0.124 4.226 4.340 0.016 0.000 0.208 263 L C 1.989 178.757 176.870 -0.172 0.000 1.071 263 L CA 2.103 56.914 54.840 -0.047 0.000 0.745 263 L CB -0.794 41.284 42.059 0.033 0.000 0.892 263 L HN 0.395 nan 8.230 nan 0.000 0.431 264 E N -0.511 119.636 120.200 -0.087 0.000 2.160 264 E HA -0.255 4.104 4.350 0.016 0.000 0.195 264 E C 1.899 178.433 176.600 -0.110 0.000 0.991 264 E CA 1.455 57.815 56.400 -0.067 0.000 0.810 264 E CB -0.232 29.563 29.700 0.157 0.000 0.742 264 E HN 0.572 nan 8.360 nan 0.000 0.466 265 N N 0.028 118.651 118.700 -0.128 0.000 2.300 265 N HA -0.089 4.661 4.740 0.016 0.000 0.179 265 N C 1.243 176.622 175.510 -0.218 0.000 1.016 265 N CA 0.704 53.669 53.050 -0.142 0.000 0.876 265 N CB 0.373 38.782 38.487 -0.130 0.000 0.979 265 N HN 0.007 nan 8.380 nan 0.000 0.432 266 E N -0.148 119.861 120.200 -0.318 0.000 2.472 266 E HA 0.119 4.478 4.350 0.016 0.000 0.196 266 E C -0.068 176.350 176.600 -0.304 0.000 1.033 266 E CA -0.139 56.068 56.400 -0.323 0.000 0.886 266 E CB 0.215 29.648 29.700 -0.445 0.000 0.944 266 E HN 0.373 nan 8.360 nan 0.000 0.492 267 L N 2.046 123.019 121.223 -0.416 0.000 2.540 267 L HA 0.000 4.350 4.340 0.016 0.000 0.276 267 L C 0.836 177.359 176.870 -0.578 0.000 1.212 267 L CA 0.610 55.056 54.840 -0.657 0.000 0.893 267 L CB 0.173 41.557 42.059 -1.125 0.000 1.138 267 L HN 0.048 nan 8.230 nan 0.000 0.491 268 T N -2.411 111.902 114.554 -0.401 0.000 2.816 268 T HA 0.168 4.528 4.350 0.016 0.000 0.299 268 T C 0.571 175.416 174.700 0.242 0.000 1.230 268 T CA -0.731 61.374 62.100 0.009 0.000 1.007 268 T CB 1.291 70.156 68.868 -0.005 0.000 1.289 268 T HN 0.608 nan 8.240 nan 0.000 0.508 269 H N 0.368 119.602 119.070 0.274 0.000 2.363 269 H HA -0.064 4.504 4.556 0.018 0.000 0.301 269 H C 1.007 176.366 175.328 0.052 0.000 1.074 269 H CA 1.974 58.139 56.048 0.194 0.000 1.354 269 H CB 0.050 29.865 29.762 0.087 0.000 1.397 269 H HN 0.672 nan 8.280 nan 0.000 0.516 270 D N 1.003 121.382 120.400 -0.035 0.000 2.106 270 D HA -0.178 4.472 4.640 0.016 0.000 0.191 270 D C 2.462 178.617 176.300 -0.241 0.000 0.997 270 D CA 1.269 55.186 54.000 -0.138 0.000 0.834 270 D CB -0.413 40.348 40.800 -0.064 0.000 0.956 270 D HN 0.453 nan 8.370 nan 0.000 0.448 271 I N 0.853 121.277 120.570 -0.243 0.000 2.163 271 I HA -0.258 3.922 4.170 0.016 0.000 0.243 271 I C 2.385 178.086 176.117 -0.694 0.000 1.085 271 I CA 0.618 61.660 61.300 -0.430 0.000 1.347 271 I CB -0.127 37.672 38.000 -0.335 0.000 1.044 271 I HN 0.020 nan 8.210 nan 0.000 0.408 272 I N 0.579 120.942 120.570 -0.345 0.000 2.113 272 I HA -0.266 3.913 4.170 0.016 0.000 0.238 272 I C 2.637 178.651 176.117 -0.172 0.000 1.070 272 I CA 1.898 63.129 61.300 -0.114 0.000 1.332 272 I CB -1.560 36.527 38.000 0.146 0.000 1.044 272 I HN 0.248 nan 8.210 nan 0.000 0.402 273 T N 1.389 115.771 114.554 -0.286 0.000 2.721 273 T HA -0.266 4.094 4.350 0.016 0.000 0.268 273 T C 2.193 176.803 174.700 -0.150 0.000 1.038 273 T CA 2.542 64.499 62.100 -0.238 0.000 1.145 273 T CB -0.532 68.127 68.868 -0.348 0.000 0.858 273 T HN 0.557 nan 8.240 nan 0.000 0.459 274 K N 0.802 121.059 120.400 -0.238 0.000 2.097 274 K HA -0.035 4.295 4.320 0.016 0.000 0.206 274 K C 1.808 178.366 176.600 -0.071 0.000 1.049 274 K CA 1.471 57.644 56.287 -0.190 0.000 0.933 274 K CB -1.257 31.077 32.500 -0.278 0.000 0.717 274 K HN 0.327 nan 8.250 nan 0.000 0.442 275 F N 1.036 120.972 119.950 -0.023 0.000 1.997 275 F HA -0.079 4.461 4.527 0.022 0.000 0.296 275 F C 2.170 177.969 175.800 -0.002 0.000 1.160 275 F CA 1.047 59.039 58.000 -0.013 0.000 1.176 275 F CB -1.223 37.771 39.000 -0.010 0.000 0.964 275 F HN -0.011 nan 8.300 nan 0.000 0.484 276 L N 0.555 121.916 121.223 0.231 0.000 2.283 276 L HA -0.227 4.123 4.340 0.016 0.000 0.217 276 L C 2.482 179.409 176.870 0.094 0.000 1.104 276 L CA 2.151 57.071 54.840 0.135 0.000 0.772 276 L CB -2.401 39.723 42.059 0.110 0.000 0.899 276 L HN 0.404 nan 8.230 nan 0.000 0.439 277 E N -0.337 119.910 120.200 0.078 0.000 2.347 277 E HA -0.098 4.262 4.350 0.016 0.000 0.196 277 E C 1.095 177.730 176.600 0.058 0.000 1.008 277 E CA 0.736 57.166 56.400 0.050 0.000 0.852 277 E CB -0.884 28.828 29.700 0.020 0.000 0.783 277 E HN 0.721 nan 8.360 nan 0.000 0.505 278 N N -0.801 117.950 118.700 0.085 0.000 2.422 278 N HA 0.406 5.156 4.740 0.016 0.000 0.266 278 N C 0.550 176.101 175.510 0.069 0.000 1.007 278 N CA 0.723 53.820 53.050 0.078 0.000 0.941 278 N CB 1.261 39.809 38.487 0.101 0.000 1.115 278 N HN 0.192 nan 8.380 nan 0.000 0.492 279 E N 2.259 122.491 120.200 0.053 0.000 2.498 279 E HA 0.054 4.413 4.350 0.016 0.000 0.203 279 E C -0.397 176.228 176.600 0.041 0.000 1.013 279 E CA -0.158 56.269 56.400 0.046 0.000 0.927 279 E CB -0.028 29.695 29.700 0.037 0.000 1.012 279 E HN 0.651 nan 8.360 nan 0.000 0.482 280 D N 1.234 121.662 120.400 0.046 0.000 2.434 280 D HA 0.169 4.819 4.640 0.016 0.000 0.252 280 D C 0.168 176.498 176.300 0.051 0.000 1.185 280 D CA 0.313 54.341 54.000 0.046 0.000 0.886 280 D CB 0.548 41.379 40.800 0.052 0.000 1.148 280 D HN 0.302 nan 8.370 nan 0.000 0.483 281 R N 1.976 122.500 120.500 0.040 0.000 2.720 281 R HA 0.701 5.051 4.340 0.016 0.000 0.272 281 R C 0.406 176.737 176.300 0.051 0.000 0.991 281 R CA -0.912 55.214 56.100 0.044 0.000 1.010 281 R CB 1.989 32.294 30.300 0.009 0.000 1.141 281 R HN 0.491 nan 8.270 nan 0.000 0.494 282 R N -1.115 119.429 120.500 0.073 0.000 2.799 282 R HA 0.399 4.749 4.340 0.016 0.000 0.270 282 R C -1.130 175.221 176.300 0.085 0.000 1.010 282 R CA -0.779 55.364 56.100 0.071 0.000 0.916 282 R CB 1.629 31.979 30.300 0.083 0.000 1.228 282 R HN 0.450 nan 8.270 nan 0.000 0.469 283 S N 0.077 115.814 115.700 0.061 0.000 2.523 283 S HA 0.667 5.147 4.470 0.016 0.000 0.275 283 S C -0.774 173.880 174.600 0.089 0.000 1.281 283 S CA 0.251 58.492 58.200 0.069 0.000 1.050 283 S CB 0.537 63.756 63.200 0.031 0.000 0.937 283 S HN 0.765 nan 8.310 nan 0.000 0.492 284 A N 3.284 126.200 122.820 0.160 0.000 2.608 284 A HA 0.653 4.983 4.320 0.016 0.000 0.292 284 A C -0.711 176.949 177.584 0.127 0.000 1.066 284 A CA -0.658 51.435 52.037 0.093 0.000 0.676 284 A CB 1.345 20.352 19.000 0.011 0.000 1.277 284 A HN 0.749 nan 8.150 nan 0.000 0.413 285 S N 0.850 116.571 115.700 0.035 0.000 2.466 285 S HA 0.486 4.966 4.470 0.016 0.000 0.313 285 S C -0.621 174.006 174.600 0.044 0.000 1.078 285 S CA -0.431 57.816 58.200 0.078 0.000 1.115 285 S CB -0.464 62.798 63.200 0.103 0.000 1.006 285 S HN 1.222 nan 8.310 nan 0.000 0.487 286 L N 6.819 127.987 121.223 -0.092 0.000 2.319 286 L HA 0.434 4.784 4.340 0.016 0.000 0.280 286 L C -0.487 176.370 176.870 -0.021 0.000 1.099 286 L CA 0.349 55.039 54.840 -0.249 0.000 0.828 286 L CB 0.352 41.950 42.059 -0.768 0.000 1.150 286 L HN 0.660 nan 8.230 nan 0.000 0.442 287 H N 6.368 125.313 119.070 -0.209 0.000 2.638 287 H HA 0.406 4.972 4.556 0.016 0.000 0.303 287 H C -1.193 173.991 175.328 -0.240 0.000 1.034 287 H CA -0.818 55.119 56.048 -0.184 0.000 1.225 287 H CB 1.765 31.444 29.762 -0.139 0.000 1.394 287 H HN 0.443 nan 8.280 nan 0.000 0.477 288 L N 6.934 127.993 121.223 -0.274 0.000 2.356 288 L HA 0.382 4.732 4.340 0.016 0.000 0.277 288 L C -2.509 174.176 176.870 -0.309 0.000 0.996 288 L CA -2.163 52.473 54.840 -0.339 0.000 0.822 288 L CB 1.898 43.660 42.059 -0.496 0.000 1.256 288 L HN 0.370 nan 8.230 nan 0.000 0.413 289 P HA 0.063 nan 4.420 nan 0.000 0.276 289 P C -0.895 176.335 177.300 -0.116 0.000 1.253 289 P CA -0.331 62.711 63.100 -0.097 0.000 0.766 289 P CB 0.653 32.348 31.700 -0.009 0.000 0.845 290 K N 4.033 124.354 120.400 -0.131 0.000 2.527 290 K HA 0.145 4.474 4.320 0.016 0.000 0.278 290 K C -0.063 176.506 176.600 -0.051 0.000 0.981 290 K CA 0.231 56.474 56.287 -0.074 0.000 1.009 290 K CB -0.100 32.359 32.500 -0.067 0.000 0.895 290 K HN 0.451 nan 8.250 nan 0.000 0.493 291 L N -0.177 121.036 121.223 -0.017 0.000 2.622 291 L HA 0.530 4.880 4.340 0.016 0.000 0.258 291 L C -1.098 175.750 176.870 -0.037 0.000 0.996 291 L CA -0.669 54.148 54.840 -0.038 0.000 0.858 291 L CB 1.946 43.982 42.059 -0.039 0.000 1.449 291 L HN 0.423 nan 8.230 nan 0.000 0.411 292 S N 1.535 117.200 115.700 -0.058 0.000 2.571 292 S HA 0.773 5.253 4.470 0.016 0.000 0.238 292 S C -1.086 173.471 174.600 -0.072 0.000 1.153 292 S CA -0.367 57.796 58.200 -0.061 0.000 1.141 292 S CB 0.222 63.400 63.200 -0.036 0.000 1.133 292 S HN 1.192 nan 8.310 nan 0.000 0.464 293 I N 1.871 122.373 120.570 -0.114 0.000 2.689 293 I HA 0.864 5.044 4.170 0.016 0.000 0.299 293 I C -0.752 175.329 176.117 -0.060 0.000 1.059 293 I CA -0.108 61.145 61.300 -0.079 0.000 1.055 293 I CB 2.404 40.368 38.000 -0.060 0.000 1.243 293 I HN 0.315 nan 8.210 nan 0.000 0.425 294 T N 4.551 119.118 114.554 0.023 0.000 2.841 294 T HA 0.757 5.117 4.350 0.016 0.000 0.285 294 T C -0.206 174.547 174.700 0.088 0.000 0.991 294 T CA -0.611 61.533 62.100 0.073 0.000 0.966 294 T CB 1.438 70.324 68.868 0.030 0.000 0.962 294 T HN 1.023 nan 8.240 nan 0.000 0.438 295 G N 1.613 110.508 108.800 0.157 0.000 2.417 295 G HA2 0.577 4.547 3.960 0.016 0.000 0.320 295 G HA3 0.577 4.547 3.960 0.016 0.000 0.320 295 G C -0.693 173.990 174.900 -0.362 0.000 1.204 295 G CA -0.513 44.547 45.100 -0.065 0.000 0.923 295 G HN 0.614 nan 8.290 nan 0.000 0.466 296 T N 2.164 116.287 114.554 -0.717 0.000 2.890 296 T HA 0.529 4.889 4.350 0.016 0.000 0.295 296 T C -1.206 173.144 174.700 -0.582 0.000 0.993 296 T CA -0.137 61.684 62.100 -0.465 0.000 0.979 296 T CB 0.570 69.324 68.868 -0.190 0.000 0.967 296 T HN 0.451 nan 8.240 nan 0.000 0.441 297 Y N 0.646 121.019 120.300 0.122 0.000 2.576 297 Y HA 0.598 5.159 4.550 0.019 0.000 0.346 297 Y C -0.173 175.776 175.900 0.081 0.000 1.018 297 Y CA -1.499 56.649 58.100 0.081 0.000 1.050 297 Y CB 1.427 39.922 38.460 0.058 0.000 1.280 297 Y HN 0.456 nan 8.280 nan 0.000 0.474 298 D N 1.168 121.690 120.400 0.204 0.000 2.441 298 D HA 0.318 4.968 4.640 0.016 0.000 0.231 298 D C -0.153 176.185 176.300 0.063 0.000 1.073 298 D CA -0.195 53.877 54.000 0.119 0.000 0.850 298 D CB 0.831 41.662 40.800 0.051 0.000 1.062 298 D HN 0.598 nan 8.370 nan 0.000 0.524 299 L N 2.835 124.106 121.223 0.081 0.000 2.599 299 L HA 0.001 4.351 4.340 0.016 0.000 0.230 299 L C 2.406 179.221 176.870 -0.091 0.000 1.141 299 L CA -0.102 54.735 54.840 -0.006 0.000 0.877 299 L CB -0.325 41.757 42.059 0.038 0.000 1.009 299 L HN 0.278 nan 8.230 nan 0.000 0.447 300 K N -0.143 120.145 120.400 -0.186 0.000 2.160 300 K HA -0.208 4.122 4.320 0.016 0.000 0.206 300 K C 2.288 178.645 176.600 -0.405 0.000 1.047 300 K CA 1.913 57.849 56.287 -0.584 0.000 0.930 300 K CB -0.266 31.797 32.500 -0.728 0.000 0.720 300 K HN 0.423 nan 8.250 nan 0.000 0.450 301 S N -0.440 115.122 115.700 -0.230 0.000 2.356 301 S HA -0.064 4.415 4.470 0.016 0.000 0.219 301 S C 1.975 176.494 174.600 -0.136 0.000 1.036 301 S CA 1.244 59.345 58.200 -0.164 0.000 0.965 301 S CB -0.320 62.809 63.200 -0.119 0.000 0.864 301 S HN 0.536 nan 8.310 nan 0.000 0.471 302 V N 0.778 120.605 119.914 -0.146 0.000 2.515 302 V HA 0.011 4.141 4.120 0.016 0.000 0.250 302 V C 2.180 178.195 176.094 -0.131 0.000 1.058 302 V CA 1.480 63.684 62.300 -0.159 0.000 1.064 302 V CB -1.074 30.609 31.823 -0.234 0.000 0.675 302 V HN 0.453 nan 8.190 nan 0.000 0.461 303 L N 1.215 122.371 121.223 -0.112 0.000 2.141 303 L HA 0.071 4.421 4.340 0.016 0.000 0.209 303 L C 2.822 179.691 176.870 -0.002 0.000 1.094 303 L CA 1.421 56.230 54.840 -0.052 0.000 0.763 303 L CB -1.108 40.937 42.059 -0.023 0.000 0.908 303 L HN 0.492 nan 8.230 nan 0.000 0.437 304 G N -0.904 107.882 108.800 -0.025 0.000 2.421 304 G HA2 -0.249 3.720 3.960 0.016 0.000 0.216 304 G HA3 -0.249 3.720 3.960 0.016 0.000 0.216 304 G C 1.467 176.362 174.900 -0.009 0.000 1.171 304 G CA 0.197 45.298 45.100 0.000 0.000 0.775 304 G HN 0.256 nan 8.290 nan 0.000 0.543 305 Q N -0.099 119.677 119.800 -0.038 0.000 2.291 305 Q HA 0.077 4.427 4.340 0.016 0.000 0.206 305 Q C 2.544 178.529 176.000 -0.025 0.000 0.976 305 Q CA 0.593 56.373 55.803 -0.038 0.000 0.875 305 Q CB -0.141 28.560 28.738 -0.062 0.000 0.927 305 Q HN 0.511 nan 8.270 nan 0.000 0.450 306 L N -1.615 119.598 121.223 -0.017 0.000 2.509 306 L HA 0.087 4.437 4.340 0.016 0.000 0.222 306 L C 1.242 178.125 176.870 0.021 0.000 1.123 306 L CA 0.741 55.583 54.840 0.004 0.000 0.856 306 L CB 0.113 42.186 42.059 0.024 0.000 0.985 306 L HN 0.356 nan 8.230 nan 0.000 0.456 307 G N 0.327 109.142 108.800 0.025 0.000 2.205 307 G HA2 -0.183 3.787 3.960 0.016 0.000 0.180 307 G HA3 -0.183 3.787 3.960 0.016 0.000 0.180 307 G C 0.180 175.113 174.900 0.054 0.000 1.004 307 G CA -0.605 44.515 45.100 0.034 0.000 0.670 307 G HN 0.177 nan 8.290 nan 0.000 0.496 308 I N 3.100 123.714 120.570 0.074 0.000 2.282 308 I HA 0.378 4.558 4.170 0.016 0.000 0.290 308 I C 1.460 177.709 176.117 0.221 0.000 1.090 308 I CA 0.559 61.933 61.300 0.124 0.000 1.231 308 I CB 0.940 39.013 38.000 0.120 0.000 1.434 308 I HN 0.276 nan 8.210 nan 0.000 0.487 309 T N 0.267 114.933 114.554 0.188 0.000 3.177 309 T HA 0.071 4.430 4.350 0.016 0.000 0.262 309 T C 1.605 176.428 174.700 0.206 0.000 0.959 309 T CA -0.246 61.990 62.100 0.227 0.000 0.996 309 T CB 0.044 68.984 68.868 0.121 0.000 1.185 309 T HN 0.335 nan 8.240 nan 0.000 0.486 310 K N 0.882 121.350 120.400 0.112 0.000 2.147 310 K HA 0.073 4.402 4.320 0.016 0.000 0.205 310 K C 2.096 178.714 176.600 0.031 0.000 1.049 310 K CA 1.116 57.444 56.287 0.068 0.000 0.936 310 K CB -0.388 32.139 32.500 0.044 0.000 0.722 310 K HN 0.229 nan 8.250 nan 0.000 0.446 311 V N 0.475 120.373 119.914 -0.028 0.000 2.913 311 V HA -0.142 3.988 4.120 0.016 0.000 0.260 311 V C 0.930 176.856 176.094 -0.280 0.000 1.098 311 V CA 1.485 63.679 62.300 -0.177 0.000 1.121 311 V CB -0.341 31.318 31.823 -0.272 0.000 0.714 311 V HN 0.273 nan 8.190 nan 0.000 0.487 312 F N 0.185 120.160 119.950 0.042 0.000 2.695 312 F HA 0.288 4.824 4.527 0.014 0.000 0.303 312 F C 1.325 177.130 175.800 0.008 0.000 1.091 312 F CA 0.305 58.320 58.000 0.026 0.000 1.300 312 F CB 0.198 39.221 39.000 0.038 0.000 1.071 312 F HN 0.258 nan 8.300 nan 0.000 0.578 313 S N -1.043 114.739 115.700 0.137 0.000 2.704 313 S HA 0.391 4.871 4.470 0.016 0.000 0.305 313 S C 0.763 175.388 174.600 0.041 0.000 1.107 313 S CA -0.114 58.139 58.200 0.088 0.000 0.993 313 S CB 0.922 64.169 63.200 0.078 0.000 1.110 313 S HN 0.187 nan 8.310 nan 0.000 0.534 314 N N -0.442 118.276 118.700 0.030 0.000 2.609 314 N HA 0.160 4.910 4.740 0.016 0.000 0.190 314 N C 1.256 176.771 175.510 0.008 0.000 1.157 314 N CA 0.693 53.751 53.050 0.013 0.000 0.918 314 N CB -0.674 37.820 38.487 0.011 0.000 0.978 314 N HN 0.954 nan 8.380 nan 0.000 0.448 315 G N -1.617 107.191 108.800 0.013 0.000 3.159 315 G HA2 0.505 4.474 3.960 0.016 0.000 0.232 315 G HA3 0.505 4.474 3.960 0.016 0.000 0.232 315 G C 0.581 175.483 174.900 0.004 0.000 1.116 315 G CA 0.679 45.784 45.100 0.009 0.000 0.767 315 G HN 0.799 nan 8.290 nan 0.000 0.547 316 A N 0.721 123.541 122.820 -0.001 0.000 2.540 316 A HA 0.394 4.723 4.320 0.016 0.000 0.239 316 A C -0.349 177.221 177.584 -0.023 0.000 1.061 316 A CA 0.184 52.212 52.037 -0.016 0.000 0.758 316 A CB 0.367 19.345 19.000 -0.038 0.000 0.991 316 A HN 0.139 nan 8.150 nan 0.000 0.502 317 D N 2.496 122.883 120.400 -0.022 0.000 2.461 317 D HA 0.406 5.056 4.640 0.016 0.000 0.240 317 D C -0.349 175.925 176.300 -0.042 0.000 1.094 317 D CA -0.154 53.830 54.000 -0.027 0.000 0.868 317 D CB 0.536 41.328 40.800 -0.013 0.000 1.062 317 D HN 0.375 nan 8.370 nan 0.000 0.530 318 L N 2.891 124.077 121.223 -0.062 0.000 3.017 318 L HA 0.075 4.425 4.340 0.016 0.000 0.255 318 L C 1.950 178.745 176.870 -0.125 0.000 1.247 318 L CA -0.091 54.691 54.840 -0.096 0.000 1.038 318 L CB 0.268 42.281 42.059 -0.077 0.000 1.380 318 L HN 0.314 nan 8.230 nan 0.000 0.548 319 S N -1.200 114.444 115.700 -0.093 0.000 2.469 319 S HA -0.121 4.359 4.470 0.016 0.000 0.238 319 S C 1.921 176.448 174.600 -0.122 0.000 0.998 319 S CA 1.040 59.185 58.200 -0.090 0.000 0.957 319 S CB -0.356 62.808 63.200 -0.061 0.000 0.764 319 S HN 0.480 nan 8.310 nan 0.000 0.514 320 G N 0.728 109.435 108.800 -0.154 0.000 2.534 320 G HA2 0.042 4.012 3.960 0.016 0.000 0.217 320 G HA3 0.042 4.012 3.960 0.016 0.000 0.217 320 G C 1.230 175.928 174.900 -0.338 0.000 1.128 320 G CA 0.799 45.796 45.100 -0.172 0.000 0.784 320 G HN 0.528 nan 8.290 nan 0.000 0.542 321 V N -0.749 118.857 119.914 -0.514 0.000 2.685 321 V HA 0.222 4.352 4.120 0.016 0.000 0.244 321 V C 1.069 176.962 176.094 -0.335 0.000 1.054 321 V CA 1.501 63.319 62.300 -0.803 0.000 1.076 321 V CB 0.506 31.782 31.823 -0.913 0.000 0.725 321 V HN 0.315 nan 8.190 nan 0.000 0.467 322 T N -0.909 113.527 114.554 -0.197 0.000 3.041 322 T HA 0.306 4.665 4.350 0.016 0.000 0.321 322 T C -0.138 174.519 174.700 -0.071 0.000 1.184 322 T CA -0.447 61.596 62.100 -0.095 0.000 1.050 322 T CB 2.094 70.932 68.868 -0.051 0.000 1.159 322 T HN 0.307 nan 8.240 nan 0.000 0.469 323 E N 1.858 122.028 120.200 -0.049 0.000 2.474 323 E HA 0.053 4.412 4.350 0.016 0.000 0.195 323 E C 1.070 177.653 176.600 -0.027 0.000 1.039 323 E CA -0.013 56.364 56.400 -0.039 0.000 0.881 323 E CB 0.548 30.229 29.700 -0.032 0.000 0.970 323 E HN 0.560 nan 8.360 nan 0.000 0.486 324 E N 1.077 121.264 120.200 -0.022 0.000 2.022 324 E HA 0.057 4.417 4.350 0.016 0.000 0.190 324 E C 0.830 177.421 176.600 -0.015 0.000 0.973 324 E CA 0.498 56.889 56.400 -0.014 0.000 0.816 324 E CB -0.189 29.507 29.700 -0.007 0.000 0.781 324 E HN 0.080 nan 8.360 nan 0.000 0.456 325 A N 2.463 125.274 122.820 -0.015 0.000 2.320 325 A HA 0.551 4.881 4.320 0.016 0.000 0.334 325 A C -2.461 175.108 177.584 -0.025 0.000 1.147 325 A CA -1.520 50.507 52.037 -0.017 0.000 0.820 325 A CB 0.578 19.570 19.000 -0.014 0.000 1.218 325 A HN -0.059 nan 8.150 nan 0.000 0.482 326 P HA 0.477 nan 4.420 nan 0.000 0.287 326 P C -0.833 176.443 177.300 -0.040 0.000 1.294 326 P CA 0.020 63.100 63.100 -0.033 0.000 0.776 326 P CB 0.617 32.301 31.700 -0.027 0.000 0.889 327 L N 3.440 124.634 121.223 -0.048 0.000 2.335 327 L HA 0.711 5.061 4.340 0.016 0.000 0.268 327 L C 0.739 177.560 176.870 -0.081 0.000 1.016 327 L CA -0.877 53.922 54.840 -0.068 0.000 0.805 327 L CB 1.361 43.387 42.059 -0.056 0.000 1.311 327 L HN 0.403 nan 8.230 nan 0.000 0.456 328 K N 0.149 120.477 120.400 -0.120 0.000 2.575 328 K HA 0.510 4.840 4.320 0.016 0.000 0.279 328 K C -1.877 174.619 176.600 -0.175 0.000 0.969 328 K CA -0.947 55.267 56.287 -0.121 0.000 0.868 328 K CB 1.752 34.213 32.500 -0.064 0.000 1.457 328 K HN 0.229 nan 8.250 nan 0.000 0.426 329 L N 2.288 123.393 121.223 -0.196 0.000 2.305 329 L HA 0.266 4.616 4.340 0.016 0.000 0.281 329 L C 0.998 177.929 176.870 0.102 0.000 1.085 329 L CA 0.611 55.342 54.840 -0.181 0.000 0.813 329 L CB 1.549 43.359 42.059 -0.415 0.000 1.157 329 L HN 0.966 nan 8.230 nan 0.000 0.436 330 S N 2.929 118.691 115.700 0.104 0.000 2.506 330 S HA 0.240 4.720 4.470 0.016 0.000 0.219 330 S C 0.498 175.212 174.600 0.191 0.000 1.031 330 S CA -0.179 58.111 58.200 0.150 0.000 0.911 330 S CB 0.157 63.366 63.200 0.016 0.000 0.812 330 S HN 0.548 nan 8.310 nan 0.000 0.497 331 K N 0.395 120.927 120.400 0.219 0.000 2.535 331 K HA 0.641 4.971 4.320 0.016 0.000 0.251 331 K C -2.046 174.721 176.600 0.279 0.000 0.942 331 K CA -0.434 55.960 56.287 0.178 0.000 0.798 331 K CB 1.991 34.541 32.500 0.083 0.000 1.267 331 K HN 0.173 nan 8.250 nan 0.000 0.434 332 A N 3.932 126.931 122.820 0.298 0.000 2.431 332 A HA 0.456 4.786 4.320 0.016 0.000 0.318 332 A C -1.099 176.662 177.584 0.295 0.000 1.330 332 A CA -0.578 51.693 52.037 0.390 0.000 0.804 332 A CB 0.779 20.148 19.000 0.614 0.000 1.135 332 A HN 0.355 nan 8.150 nan 0.000 0.483 333 V N 2.709 122.783 119.914 0.267 0.000 2.439 333 V HA 0.405 4.535 4.120 0.016 0.000 0.282 333 V C -0.230 176.061 176.094 0.329 0.000 1.039 333 V CA -0.229 62.218 62.300 0.244 0.000 0.913 333 V CB 1.309 33.232 31.823 0.167 0.000 0.983 333 V HN 0.933 nan 8.190 nan 0.000 0.460 334 H N 3.976 123.187 119.070 0.235 0.000 2.679 334 H HA 0.678 5.245 4.556 0.018 0.000 0.360 334 H C -0.755 174.715 175.328 0.237 0.000 1.105 334 H CA -0.688 55.523 56.048 0.272 0.000 1.196 334 H CB 1.561 31.521 29.762 0.329 0.000 1.636 334 H HN 0.620 nan 8.280 nan 0.000 0.531 335 K N 3.751 123.952 120.400 -0.331 0.000 2.501 335 K HA 0.797 5.126 4.320 0.016 0.000 0.252 335 K C -2.029 174.430 176.600 -0.235 0.000 0.934 335 K CA -0.779 55.398 56.287 -0.184 0.000 0.797 335 K CB 1.671 34.145 32.500 -0.043 0.000 1.270 335 K HN 0.644 nan 8.250 nan 0.000 0.431 336 A N 2.455 125.285 122.820 0.016 0.000 2.449 336 A HA 0.678 5.008 4.320 0.016 0.000 0.302 336 A C -1.276 176.540 177.584 0.387 0.000 1.048 336 A CA -0.687 51.472 52.037 0.203 0.000 0.708 336 A CB 1.584 20.713 19.000 0.214 0.000 1.274 336 A HN 0.632 nan 8.150 nan 0.000 0.410 337 V N 0.101 120.242 119.914 0.379 0.000 2.588 337 V HA 0.877 5.007 4.120 0.016 0.000 0.304 337 V C -0.989 175.182 176.094 0.128 0.000 1.042 337 V CA -0.798 61.637 62.300 0.224 0.000 0.877 337 V CB 1.206 33.104 31.823 0.125 0.000 0.996 337 V HN 1.255 nan 8.190 nan 0.000 0.425 338 L N 3.952 125.032 121.223 -0.238 0.000 2.385 338 L HA 0.930 5.280 4.340 0.016 0.000 0.273 338 L C -0.211 176.528 176.870 -0.218 0.000 0.990 338 L CA 0.315 54.886 54.840 -0.449 0.000 0.821 338 L CB 2.298 43.550 42.059 -1.345 0.000 1.279 338 L HN 0.925 nan 8.230 nan 0.000 0.412 339 T N 6.412 120.908 114.554 -0.098 0.000 2.841 339 T HA 0.651 5.011 4.350 0.016 0.000 0.285 339 T C -0.477 174.243 174.700 0.032 0.000 0.991 339 T CA -0.144 61.940 62.100 -0.026 0.000 0.966 339 T CB 0.967 69.841 68.868 0.010 0.000 0.962 339 T HN 0.458 nan 8.240 nan 0.000 0.438 340 I N 3.980 124.594 120.570 0.075 0.000 2.447 340 I HA 0.459 4.639 4.170 0.016 0.000 0.287 340 I C -0.795 175.439 176.117 0.195 0.000 1.023 340 I CA -0.723 60.695 61.300 0.197 0.000 1.083 340 I CB 1.857 40.021 38.000 0.274 0.000 1.245 340 I HN 0.733 nan 8.210 nan 0.000 0.434 341 D N 3.087 123.658 120.400 0.285 0.000 2.867 341 D HA 0.267 4.917 4.640 0.016 0.000 0.308 341 D C 0.390 176.957 176.300 0.444 0.000 1.202 341 D CA -0.518 53.626 54.000 0.240 0.000 1.035 341 D CB 0.649 41.540 40.800 0.153 0.000 1.427 341 D HN 0.232 nan 8.370 nan 0.000 0.570 342 E N -0.731 119.668 120.200 0.332 0.000 2.110 342 E HA -0.049 4.311 4.350 0.016 0.000 0.193 342 E C 2.077 179.056 176.600 0.632 0.000 0.988 342 E CA 2.737 59.422 56.400 0.475 0.000 0.804 342 E CB -0.473 29.399 29.700 0.287 0.000 0.745 342 E HN 0.532 nan 8.360 nan 0.000 0.458 343 K N 0.456 121.102 120.400 0.410 0.000 2.103 343 K HA 0.245 4.575 4.320 0.016 0.000 0.204 343 K C 1.327 178.019 176.600 0.153 0.000 1.052 343 K CA 1.568 58.029 56.287 0.290 0.000 0.945 343 K CB -0.362 32.227 32.500 0.148 0.000 0.722 343 K HN 0.322 nan 8.250 nan 0.000 0.443 344 G N -2.448 106.298 108.800 -0.091 0.000 2.601 344 G HA2 0.366 4.336 3.960 0.016 0.000 0.080 344 G HA3 0.366 4.336 3.960 0.016 0.000 0.080 344 G C -0.976 173.642 174.900 -0.468 0.000 1.046 344 G CA 0.299 44.786 45.100 -1.023 0.000 1.143 344 G HN 0.570 nan 8.290 nan 0.000 0.507 345 T N 0.544 114.971 114.554 -0.212 0.000 3.041 345 T HA 0.588 4.948 4.350 0.016 0.000 0.321 345 T C -1.459 173.274 174.700 0.055 0.000 1.184 345 T CA -0.461 61.637 62.100 -0.004 0.000 1.050 345 T CB 2.408 71.312 68.868 0.060 0.000 1.159 345 T HN 0.682 nan 8.240 nan 0.000 0.469 346 E N 1.523 121.744 120.200 0.034 0.000 2.210 346 E HA 0.724 5.083 4.350 0.016 0.000 0.266 346 E C -1.446 175.148 176.600 -0.010 0.000 0.883 346 E CA -0.863 55.541 56.400 0.006 0.000 0.761 346 E CB 1.313 31.015 29.700 0.003 0.000 1.156 346 E HN 0.809 nan 8.360 nan 0.000 0.412 347 A N 2.751 125.554 122.820 -0.029 0.000 2.486 347 A HA 0.842 5.172 4.320 0.016 0.000 0.300 347 A C -1.505 176.114 177.584 0.058 0.000 1.048 347 A CA -0.209 51.862 52.037 0.058 0.000 0.696 347 A CB 1.841 20.899 19.000 0.097 0.000 1.278 347 A HN 0.660 nan 8.150 nan 0.000 0.405 348 A N 0.525 123.459 122.820 0.191 0.000 2.475 348 A HA 0.948 5.277 4.320 0.016 0.000 0.301 348 A C -0.102 177.621 177.584 0.231 0.000 1.059 348 A CA -0.105 52.071 52.037 0.231 0.000 0.710 348 A CB 1.781 20.948 19.000 0.279 0.000 1.288 348 A HN 2.224 nan 8.150 nan 0.000 0.408 349 G N -0.495 108.439 108.800 0.224 0.000 2.638 349 G HA2 0.830 4.800 3.960 0.016 0.000 0.302 349 G HA3 0.830 4.800 3.960 0.016 0.000 0.302 349 G C -0.870 174.151 174.900 0.201 0.000 1.365 349 G CA 0.090 45.285 45.100 0.159 0.000 0.987 349 G HN 1.889 nan 8.290 nan 0.000 0.495 350 A N 1.576 124.449 122.820 0.087 0.000 2.517 350 A HA 0.750 5.080 4.320 0.016 0.000 0.297 350 A C -1.548 176.147 177.584 0.184 0.000 1.050 350 A CA -0.715 51.442 52.037 0.200 0.000 0.694 350 A CB 1.816 20.936 19.000 0.200 0.000 1.277 350 A HN 0.510 nan 8.150 nan 0.000 0.400 351 D N 1.243 121.824 120.400 0.303 0.000 2.362 351 D HA 0.473 5.122 4.640 0.016 0.000 0.247 351 D C -1.594 174.875 176.300 0.283 0.000 1.050 351 D CA 0.135 54.340 54.000 0.341 0.000 0.839 351 D CB 2.471 43.510 40.800 0.398 0.000 1.283 351 D HN 0.535 nan 8.370 nan 0.000 0.477 352 D N 1.571 122.125 120.400 0.256 0.000 2.440 352 D HA 0.180 4.830 4.640 0.016 0.000 0.252 352 D C -1.348 175.067 176.300 0.190 0.000 1.180 352 D CA -0.490 53.636 54.000 0.210 0.000 0.894 352 D CB 0.668 41.567 40.800 0.164 0.000 1.111 352 D HN 0.006 nan 8.370 nan 0.000 0.544 353 D N 3.285 123.782 120.400 0.161 0.000 2.381 353 D HA 0.256 4.906 4.640 0.016 0.000 0.235 353 D C -0.251 176.078 176.300 0.047 0.000 1.068 353 D CA -0.299 53.760 54.000 0.099 0.000 0.832 353 D CB 1.578 42.354 40.800 -0.040 0.000 1.101 353 D HN 0.422 nan 8.370 nan 0.000 0.515 354 E N 0.625 120.809 120.200 -0.028 0.000 2.179 354 E HA 0.655 5.014 4.350 0.016 0.000 0.275 354 E C -0.718 175.654 176.600 -0.380 0.000 0.945 354 E CA -1.019 55.267 56.400 -0.191 0.000 0.792 354 E CB 2.081 31.701 29.700 -0.133 0.000 1.125 354 E HN 0.419 nan 8.360 nan 0.000 0.397 355 A N 3.479 125.835 122.820 -0.774 0.000 2.330 355 A HA 0.765 5.095 4.320 0.016 0.000 0.327 355 A C -0.376 176.869 177.584 -0.565 0.000 1.155 355 A CA -0.656 50.885 52.037 -0.828 0.000 0.803 355 A CB 0.368 18.387 19.000 -1.635 0.000 1.208 355 A HN 0.672 nan 8.150 nan 0.000 0.477 356 I N -1.161 119.204 120.570 -0.342 0.000 3.145 356 I HA 0.703 4.883 4.170 0.016 0.000 0.313 356 I C -2.953 173.069 176.117 -0.157 0.000 1.122 356 I CA -3.294 57.866 61.300 -0.233 0.000 0.987 356 I CB 2.184 40.085 38.000 -0.165 0.000 1.236 356 I HN 0.236 nan 8.210 nan 0.000 0.453 357 P HA 0.130 nan 4.420 nan 0.000 0.265 357 P C -1.045 176.219 177.300 -0.060 0.000 1.193 357 P CA -0.058 62.999 63.100 -0.072 0.000 0.765 357 P CB 0.429 32.098 31.700 -0.052 0.000 0.823 358 R N 0.000 120.471 120.500 -0.049 0.000 2.786 358 R HA 0.000 4.350 4.340 0.016 0.000 0.208 358 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 358 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 358 R HN 0.000 nan 8.270 nan 0.000 0.535