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 3gmh_1_K DATA FIRST_RESID 10 DATA SEQUENCE SITLRGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY GLTLLVTTDL DATA SEQUENCE ELIKYLNNVV EQLKDWLYKc SVQKLVVVIS NIESGEVLER WQFDIEcDKT DATA SEQUENCE AXXXXXXREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC SFDLLIYTDK DATA SEQUENCE DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY KIPV 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.632 174.600 0.053 0.000 1.055 10 S CA 0.000 58.226 58.200 0.043 0.000 1.107 10 S CB 0.000 63.222 63.200 0.037 0.000 0.593 11 I N 2.072 122.678 120.570 0.060 0.000 2.802 11 I HA 0.725 4.894 4.170 -0.001 0.000 0.298 11 I C 0.124 176.290 176.117 0.081 0.000 1.176 11 I CA -0.095 61.250 61.300 0.076 0.000 1.025 11 I CB 2.350 40.405 38.000 0.092 0.000 1.243 11 I HN 1.158 nan 8.210 nan 0.000 0.424 12 T N 1.470 116.082 114.554 0.096 0.000 2.930 12 T HA 0.432 4.781 4.350 -0.001 0.000 0.290 12 T C 0.756 175.546 174.700 0.152 0.000 1.052 12 T CA -0.644 61.520 62.100 0.106 0.000 1.017 12 T CB 1.734 70.662 68.868 0.100 0.000 1.137 12 T HN 0.304 nan 8.240 nan 0.000 0.511 13 L N 0.588 121.912 121.223 0.168 0.000 2.127 13 L HA 0.053 4.393 4.340 -0.001 0.000 0.211 13 L C 2.727 179.809 176.870 0.353 0.000 1.089 13 L CA 1.677 56.671 54.840 0.257 0.000 0.757 13 L CB -1.204 40.961 42.059 0.177 0.000 0.899 13 L HN 0.846 nan 8.230 nan 0.000 0.434 14 R N -0.442 120.225 120.500 0.279 0.000 2.134 14 R HA -0.187 4.153 4.340 -0.001 0.000 0.248 14 R C 1.956 178.320 176.300 0.107 0.000 1.143 14 R CA 2.110 58.308 56.100 0.163 0.000 0.957 14 R CB -0.952 29.411 30.300 0.105 0.000 0.867 14 R HN 0.492 nan 8.270 nan 0.000 0.441 15 G N -2.563 106.314 108.800 0.129 0.000 2.747 15 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.202 15 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.202 15 G C 1.166 176.152 174.900 0.145 0.000 1.090 15 G CA 0.386 45.551 45.100 0.108 0.000 0.779 15 G HN 0.372 nan 8.290 nan 0.000 0.535 16 S N 1.068 116.885 115.700 0.196 0.000 2.419 16 S HA 0.004 4.474 4.470 -0.001 0.000 0.235 16 S C 2.615 177.336 174.600 0.202 0.000 1.019 16 S CA 1.776 60.128 58.200 0.254 0.000 0.982 16 S CB -0.298 63.108 63.200 0.342 0.000 0.789 16 S HN 0.505 nan 8.310 nan 0.000 0.490 17 A N 1.191 124.131 122.820 0.201 0.000 1.902 17 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 17 A C 2.089 179.696 177.584 0.039 0.000 1.181 17 A CA 1.513 53.597 52.037 0.078 0.000 0.623 17 A CB -0.629 18.496 19.000 0.207 0.000 0.818 17 A HN 0.708 nan 8.150 nan 0.000 0.443 18 E N -0.191 120.052 120.200 0.071 0.000 2.028 18 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 18 E C 1.989 178.654 176.600 0.107 0.000 0.988 18 E CA 1.229 57.666 56.400 0.061 0.000 0.799 18 E CB -0.392 29.334 29.700 0.042 0.000 0.755 18 E HN 0.673 nan 8.360 nan 0.000 0.447 19 I N 1.197 121.851 120.570 0.141 0.000 2.143 19 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 19 I C 2.505 178.788 176.117 0.278 0.000 1.068 19 I CA 1.183 62.602 61.300 0.199 0.000 1.326 19 I CB -0.474 37.655 38.000 0.216 0.000 1.028 19 I HN -0.010 nan 8.210 nan 0.000 0.412 20 V N 0.846 120.929 119.914 0.282 0.000 2.358 20 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 20 V C 2.727 179.135 176.094 0.524 0.000 1.047 20 V CA 1.877 64.441 62.300 0.439 0.000 1.035 20 V CB -1.018 30.967 31.823 0.271 0.000 0.658 20 V HN 0.513 nan 8.190 nan 0.000 0.452 21 A N -0.394 122.591 122.820 0.274 0.000 1.892 21 A HA -0.321 3.999 4.320 -0.001 0.000 0.218 21 A C 2.286 179.993 177.584 0.204 0.000 1.188 21 A CA 2.236 54.395 52.037 0.204 0.000 0.631 21 A CB -0.633 18.402 19.000 0.059 0.000 0.822 21 A HN 0.607 nan 8.150 nan 0.000 0.447 22 E N -1.270 119.020 120.200 0.150 0.000 2.070 22 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 22 E C 1.808 178.481 176.600 0.122 0.000 1.004 22 E CA 1.672 58.099 56.400 0.045 0.000 0.805 22 E CB -0.304 29.450 29.700 0.090 0.000 0.744 22 E HN 0.621 nan 8.360 nan 0.000 0.451 23 F N 0.415 120.467 119.950 0.171 0.000 2.091 23 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 23 F C 1.842 177.621 175.800 -0.034 0.000 1.103 23 F CA 1.653 59.707 58.000 0.089 0.000 1.228 23 F CB -0.564 38.396 39.000 -0.068 0.000 0.984 23 F HN 0.013 nan 8.300 nan 0.000 0.477 24 F N -0.171 119.697 119.950 -0.137 0.000 2.216 24 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 24 F C 2.898 178.524 175.800 -0.291 0.000 1.085 24 F CA 1.487 59.291 58.000 -0.328 0.000 1.326 24 F CB -1.182 37.750 39.000 -0.114 0.000 1.027 24 F HN 0.063 nan 8.300 nan 0.000 0.497 25 S N -0.074 115.585 115.700 -0.068 0.000 2.344 25 S HA -0.203 4.267 4.470 -0.001 0.000 0.217 25 S C 2.126 176.624 174.600 -0.171 0.000 1.033 25 S CA 1.510 59.609 58.200 -0.169 0.000 1.017 25 S CB -0.646 62.352 63.200 -0.337 0.000 0.941 25 S HN 0.327 nan 8.310 nan 0.000 0.430 26 F N 1.386 121.276 119.950 -0.101 0.000 2.134 26 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 26 F C 2.658 178.310 175.800 -0.246 0.000 1.097 26 F CA 0.543 58.478 58.000 -0.109 0.000 1.264 26 F CB -0.784 38.234 39.000 0.031 0.000 1.001 26 F HN 0.405 nan 8.300 nan 0.000 0.479 27 G N 0.759 109.360 108.800 -0.332 0.000 2.453 27 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.215 27 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.215 27 G C 1.619 176.309 174.900 -0.349 0.000 1.201 27 G CA 0.980 45.759 45.100 -0.535 0.000 0.784 27 G HN 0.310 nan 8.290 nan 0.000 0.545 28 I N 0.824 121.216 120.570 -0.296 0.000 2.264 28 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 28 I C 2.621 178.644 176.117 -0.157 0.000 1.111 28 I CA 0.883 62.068 61.300 -0.192 0.000 1.382 28 I CB -0.371 37.587 38.000 -0.071 0.000 1.060 28 I HN 0.205 nan 8.210 nan 0.000 0.418 29 N N 0.596 119.261 118.700 -0.059 0.000 2.039 29 N HA -0.146 4.594 4.740 -0.001 0.000 0.193 29 N C 1.976 177.509 175.510 0.038 0.000 1.044 29 N CA 1.653 54.749 53.050 0.077 0.000 0.847 29 N CB -0.131 38.454 38.487 0.163 0.000 1.030 29 N HN 0.185 nan 8.380 nan 0.000 0.422 30 S N 1.121 116.797 115.700 -0.040 0.000 2.419 30 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 30 S C 2.030 176.524 174.600 -0.177 0.000 1.019 30 S CA 0.487 58.633 58.200 -0.091 0.000 0.982 30 S CB -0.059 63.078 63.200 -0.104 0.000 0.789 30 S HN 0.262 nan 8.310 nan 0.000 0.490 31 I N 0.944 121.341 120.570 -0.290 0.000 2.193 31 I HA -0.142 4.028 4.170 -0.001 0.000 0.240 31 I C 2.075 178.000 176.117 -0.321 0.000 1.084 31 I CA 1.102 62.124 61.300 -0.463 0.000 1.365 31 I CB -0.559 37.026 38.000 -0.691 0.000 1.064 31 I HN 0.265 nan 8.210 nan 0.000 0.410 32 L N -0.163 120.898 121.223 -0.270 0.000 2.043 32 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 32 L C 2.752 179.505 176.870 -0.194 0.000 1.075 32 L CA 1.780 56.476 54.840 -0.239 0.000 0.752 32 L CB -0.800 41.151 42.059 -0.180 0.000 0.891 32 L HN 0.280 nan 8.230 nan 0.000 0.432 33 Y N 0.865 120.906 120.300 -0.431 0.000 2.184 33 Y HA -0.208 4.341 4.550 -0.001 0.000 0.290 33 Y C 2.540 178.179 175.900 -0.434 0.000 1.129 33 Y CA 1.405 59.029 58.100 -0.793 0.000 1.144 33 Y CB -0.157 37.672 38.460 -1.051 0.000 0.995 33 Y HN 0.148 nan 8.280 nan 0.000 0.513 34 Q N -0.134 119.509 119.800 -0.262 0.000 2.515 34 Q HA -0.071 4.269 4.340 -0.001 0.000 0.212 34 Q C 1.227 177.091 176.000 -0.226 0.000 0.970 34 Q CA 0.336 55.991 55.803 -0.246 0.000 0.941 34 Q CB 0.184 28.851 28.738 -0.118 0.000 0.998 34 Q HN 0.359 nan 8.270 nan 0.000 0.518 35 R N -1.499 118.860 120.500 -0.235 0.000 2.310 35 R HA 0.151 4.490 4.340 -0.001 0.000 0.199 35 R C 1.174 177.385 176.300 -0.148 0.000 0.891 35 R CA 0.866 56.888 56.100 -0.131 0.000 1.060 35 R CB 0.607 30.876 30.300 -0.052 0.000 1.188 35 R HN 0.276 nan 8.270 nan 0.000 0.607 36 G N 1.272 109.948 108.800 -0.207 0.000 2.131 36 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.201 36 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.201 36 G C 0.700 175.537 174.900 -0.106 0.000 1.000 36 G CA 0.122 45.130 45.100 -0.153 0.000 0.680 36 G HN 0.090 nan 8.290 nan 0.000 0.514 37 I N -0.229 120.244 120.570 -0.162 0.000 2.142 37 I HA 0.108 4.278 4.170 -0.001 0.000 0.240 37 I C 1.413 177.375 176.117 -0.259 0.000 1.078 37 I CA 0.697 61.833 61.300 -0.274 0.000 1.343 37 I CB -1.022 36.685 38.000 -0.490 0.000 1.046 37 I HN 0.382 nan 8.210 nan 0.000 0.405 38 Y N -0.048 120.322 120.300 0.116 0.000 2.509 38 Y HA 0.389 4.939 4.550 -0.001 0.000 0.341 38 Y C -1.903 174.127 175.900 0.217 0.000 1.038 38 Y CA -2.739 55.476 58.100 0.192 0.000 1.089 38 Y CB 0.807 39.423 38.460 0.261 0.000 1.241 38 Y HN -0.087 nan 8.280 nan 0.000 0.468 39 P HA -0.067 nan 4.420 nan 0.000 0.267 39 P C 0.277 177.750 177.300 0.288 0.000 1.201 39 P CA 0.472 63.703 63.100 0.217 0.000 0.775 39 P CB 0.672 32.471 31.700 0.165 0.000 0.854 40 S N 1.168 116.952 115.700 0.141 0.000 2.402 40 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 40 S C 1.352 176.152 174.600 0.333 0.000 1.021 40 S CA 0.940 59.236 58.200 0.159 0.000 0.974 40 S CB -0.631 62.582 63.200 0.020 0.000 0.800 40 S HN 0.685 nan 8.310 nan 0.000 0.484 41 E N 1.578 121.918 120.200 0.234 0.000 2.481 41 E HA -0.024 4.326 4.350 -0.001 0.000 0.195 41 E C 1.046 177.762 176.600 0.194 0.000 1.047 41 E CA 0.759 57.271 56.400 0.187 0.000 0.867 41 E CB -1.005 28.757 29.700 0.103 0.000 0.858 41 E HN 0.400 nan 8.360 nan 0.000 0.513 42 T N 0.856 115.571 114.554 0.269 0.000 2.803 42 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 42 T C 0.178 174.847 174.700 -0.051 0.000 1.052 42 T CA 1.041 63.181 62.100 0.067 0.000 1.136 42 T CB -0.231 68.625 68.868 -0.021 0.000 0.864 42 T HN 0.098 nan 8.240 nan 0.000 0.467 43 F N 0.361 120.347 119.950 0.059 0.000 2.440 43 F HA 0.582 5.108 4.527 -0.001 0.000 0.328 43 F C 0.642 176.411 175.800 -0.052 0.000 1.070 43 F CA -1.305 56.691 58.000 -0.005 0.000 1.011 43 F CB 1.117 40.093 39.000 -0.040 0.000 1.226 43 F HN -0.302 nan 8.300 nan 0.000 0.491 44 T N 0.688 115.299 114.554 0.096 0.000 2.912 44 T HA 0.443 4.792 4.350 -0.001 0.000 0.288 44 T C -0.717 173.965 174.700 -0.029 0.000 1.030 44 T CA -0.760 61.352 62.100 0.019 0.000 1.020 44 T CB 1.013 69.880 68.868 -0.002 0.000 1.056 44 T HN 0.605 nan 8.240 nan 0.000 0.480 45 R N 2.328 122.797 120.500 -0.052 0.000 2.234 45 R HA 0.593 4.932 4.340 -0.001 0.000 0.324 45 R C -0.511 175.745 176.300 -0.074 0.000 1.054 45 R CA -0.381 55.667 56.100 -0.087 0.000 0.912 45 R CB 0.257 30.513 30.300 -0.073 0.000 1.030 45 R HN 0.507 nan 8.270 nan 0.000 0.455 46 V N 0.911 120.765 119.914 -0.100 0.000 3.130 46 V HA 0.511 4.631 4.120 -0.001 0.000 0.310 46 V C -1.486 174.519 176.094 -0.149 0.000 1.158 46 V CA -1.115 61.126 62.300 -0.098 0.000 1.029 46 V CB 2.505 34.287 31.823 -0.068 0.000 1.057 46 V HN 0.580 nan 8.190 nan 0.000 0.436 47 Q N 2.111 121.826 119.800 -0.141 0.000 2.314 47 Q HA 0.749 5.089 4.340 -0.001 0.000 0.259 47 Q C -0.844 175.007 176.000 -0.249 0.000 0.951 47 Q CA -0.355 55.349 55.803 -0.165 0.000 0.909 47 Q CB 1.733 30.408 28.738 -0.106 0.000 1.236 47 Q HN 0.809 nan 8.270 nan 0.000 0.444 48 K N 0.794 120.987 120.400 -0.346 0.000 2.568 48 K HA 0.296 4.615 4.320 -0.001 0.000 0.273 48 K C -1.108 175.318 176.600 -0.291 0.000 0.951 48 K CA -0.537 55.470 56.287 -0.467 0.000 0.854 48 K CB 0.725 32.669 32.500 -0.927 0.000 1.424 48 K HN 0.538 nan 8.250 nan 0.000 0.427 49 Y N 1.055 121.278 120.300 -0.128 0.000 4.851 49 Y HA -0.323 4.227 4.550 -0.001 0.000 0.235 49 Y C 1.104 176.958 175.900 -0.077 0.000 0.998 49 Y CA 1.299 59.349 58.100 -0.084 0.000 1.980 49 Y CB -1.429 36.975 38.460 -0.094 0.000 1.561 49 Y HN 1.041 nan 8.280 nan 0.000 0.585 50 G N -0.443 108.366 108.800 0.014 0.000 2.157 50 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 50 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 50 G C 0.074 174.965 174.900 -0.014 0.000 0.979 50 G CA 0.330 45.429 45.100 -0.002 0.000 0.650 50 G HN 0.441 nan 8.290 nan 0.000 0.529 51 L N -0.672 120.536 121.223 -0.025 0.000 2.491 51 L HA 0.818 5.158 4.340 -0.001 0.000 0.264 51 L C 0.319 177.134 176.870 -0.093 0.000 1.053 51 L CA -0.921 53.891 54.840 -0.048 0.000 0.858 51 L CB 1.251 43.287 42.059 -0.039 0.000 1.519 51 L HN 0.019 nan 8.230 nan 0.000 0.508 52 T N 2.120 116.617 114.554 -0.096 0.000 2.842 52 T HA 0.623 4.973 4.350 -0.001 0.000 0.308 52 T C -0.280 174.328 174.700 -0.153 0.000 1.041 52 T CA -0.434 61.592 62.100 -0.124 0.000 0.964 52 T CB 0.539 69.351 68.868 -0.094 0.000 0.972 52 T HN 0.236 nan 8.240 nan 0.000 0.460 53 L N 2.292 123.389 121.223 -0.210 0.000 2.335 53 L HA 0.768 5.107 4.340 -0.001 0.000 0.268 53 L C -0.791 175.937 176.870 -0.236 0.000 1.016 53 L CA -1.523 53.182 54.840 -0.225 0.000 0.805 53 L CB 0.736 42.638 42.059 -0.261 0.000 1.311 53 L HN 0.324 nan 8.230 nan 0.000 0.456 54 L N 1.544 122.602 121.223 -0.275 0.000 2.341 54 L HA 0.652 4.992 4.340 -0.001 0.000 0.278 54 L C -0.156 176.744 176.870 0.050 0.000 1.005 54 L CA -0.534 54.157 54.840 -0.248 0.000 0.818 54 L CB 1.720 43.337 42.059 -0.738 0.000 1.259 54 L HN 0.382 nan 8.230 nan 0.000 0.418 55 V N -1.045 118.954 119.914 0.142 0.000 2.881 55 V HA 0.729 4.849 4.120 -0.001 0.000 0.316 55 V C 0.158 176.312 176.094 0.099 0.000 1.070 55 V CA -0.445 61.973 62.300 0.196 0.000 0.976 55 V CB 1.770 33.682 31.823 0.147 0.000 1.038 55 V HN 0.766 nan 8.190 nan 0.000 0.446 56 T N 1.244 115.709 114.554 -0.147 0.000 2.849 56 T HA 0.395 4.744 4.350 -0.001 0.000 0.284 56 T C 0.824 175.325 174.700 -0.331 0.000 1.004 56 T CA 0.670 62.399 62.100 -0.618 0.000 1.021 56 T CB 1.196 69.616 68.868 -0.746 0.000 1.013 56 T HN 1.014 nan 8.240 nan 0.000 0.527 57 T N 1.126 115.465 114.554 -0.359 0.000 2.999 57 T HA 0.154 4.503 4.350 -0.001 0.000 0.247 57 T C 0.232 174.811 174.700 -0.201 0.000 1.012 57 T CA -0.261 61.716 62.100 -0.205 0.000 1.048 57 T CB -0.064 68.717 68.868 -0.146 0.000 1.020 57 T HN 0.682 nan 8.240 nan 0.000 0.478 58 D N 2.300 122.534 120.400 -0.276 0.000 2.570 58 D HA -0.056 4.584 4.640 -0.001 0.000 0.243 58 D C 1.139 177.332 176.300 -0.179 0.000 1.171 58 D CA -0.125 53.728 54.000 -0.245 0.000 0.879 58 D CB 0.590 41.169 40.800 -0.368 0.000 1.143 58 D HN -0.018 nan 8.370 nan 0.000 0.511 59 L N 4.888 126.037 121.223 -0.123 0.000 2.042 59 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 59 L C 1.889 178.719 176.870 -0.067 0.000 1.076 59 L CA 1.832 56.621 54.840 -0.084 0.000 0.749 59 L CB -0.401 41.620 42.059 -0.063 0.000 0.893 59 L HN 0.528 nan 8.230 nan 0.000 0.432 60 E N -0.701 119.455 120.200 -0.073 0.000 2.049 60 E HA -0.291 4.059 4.350 -0.001 0.000 0.198 60 E C 2.120 178.723 176.600 0.005 0.000 1.007 60 E CA 1.669 58.050 56.400 -0.033 0.000 0.809 60 E CB -0.461 29.213 29.700 -0.044 0.000 0.749 60 E HN 0.422 nan 8.360 nan 0.000 0.450 61 L N 0.949 122.128 121.223 -0.074 0.000 2.201 61 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 61 L C 1.917 178.787 176.870 -0.000 0.000 1.105 61 L CA 1.256 56.065 54.840 -0.051 0.000 0.775 61 L CB -0.045 41.893 42.059 -0.203 0.000 0.913 61 L HN 0.133 nan 8.230 nan 0.000 0.440 62 I N -1.014 119.532 120.570 -0.040 0.000 2.193 62 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 62 I C 2.398 178.529 176.117 0.024 0.000 1.084 62 I CA 1.113 62.400 61.300 -0.023 0.000 1.365 62 I CB -0.503 37.464 38.000 -0.054 0.000 1.064 62 I HN 0.142 nan 8.210 nan 0.000 0.410 63 K N 0.190 120.601 120.400 0.020 0.000 2.074 63 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 63 K C 2.270 178.906 176.600 0.060 0.000 1.048 63 K CA 1.905 58.203 56.287 0.018 0.000 0.926 63 K CB -0.426 32.072 32.500 -0.003 0.000 0.713 63 K HN 0.220 nan 8.250 nan 0.000 0.444 64 Y N 1.830 122.107 120.300 -0.039 0.000 2.049 64 Y HA -0.250 4.300 4.550 -0.001 0.000 0.277 64 Y C 1.857 177.747 175.900 -0.016 0.000 1.143 64 Y CA 1.574 59.657 58.100 -0.029 0.000 1.115 64 Y CB -0.609 37.862 38.460 0.018 0.000 0.975 64 Y HN -0.057 nan 8.280 nan 0.000 0.487 65 L N -0.017 121.459 121.223 0.422 0.000 2.083 65 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 65 L C 2.150 179.088 176.870 0.113 0.000 1.083 65 L CA 1.527 56.535 54.840 0.281 0.000 0.752 65 L CB -0.766 41.374 42.059 0.135 0.000 0.899 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 N N 0.288 119.019 118.700 0.052 0.000 2.137 66 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 66 N C 1.611 177.107 175.510 -0.023 0.000 1.017 66 N CA 1.271 54.318 53.050 -0.005 0.000 0.859 66 N CB -0.275 38.199 38.487 -0.021 0.000 1.002 66 N HN 0.255 nan 8.380 nan 0.000 0.428 67 N N -0.451 118.229 118.700 -0.033 0.000 2.142 67 N HA -0.063 4.676 4.740 -0.001 0.000 0.186 67 N C 1.619 177.093 175.510 -0.060 0.000 1.023 67 N CA 0.781 53.781 53.050 -0.082 0.000 0.852 67 N CB -0.345 38.040 38.487 -0.170 0.000 0.998 67 N HN 0.084 nan 8.380 nan 0.000 0.424 68 V N 0.118 120.026 119.914 -0.010 0.000 2.379 68 V HA -0.098 4.022 4.120 -0.001 0.000 0.245 68 V C 2.336 178.444 176.094 0.023 0.000 1.044 68 V CA 0.975 63.312 62.300 0.060 0.000 1.036 68 V CB -0.699 31.228 31.823 0.174 0.000 0.664 68 V HN 0.040 nan 8.190 nan 0.000 0.453 69 V N 0.289 120.214 119.914 0.019 0.000 2.392 69 V HA -0.265 3.855 4.120 -0.001 0.000 0.249 69 V C 2.584 178.645 176.094 -0.056 0.000 1.059 69 V CA 2.308 64.600 62.300 -0.014 0.000 1.051 69 V CB -0.672 31.137 31.823 -0.023 0.000 0.658 69 V HN 0.568 nan 8.190 nan 0.000 0.455 70 E N 0.432 120.590 120.200 -0.070 0.000 2.028 70 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 70 E C 2.221 178.717 176.600 -0.173 0.000 0.988 70 E CA 1.481 57.820 56.400 -0.103 0.000 0.799 70 E CB -0.373 29.273 29.700 -0.091 0.000 0.755 70 E HN 0.556 nan 8.360 nan 0.000 0.447 71 Q N -0.585 119.087 119.800 -0.212 0.000 2.170 71 Q HA -0.088 4.252 4.340 -0.001 0.000 0.203 71 Q C 1.801 177.448 176.000 -0.587 0.000 0.976 71 Q CA 1.077 56.599 55.803 -0.468 0.000 0.858 71 Q CB -0.200 28.308 28.738 -0.383 0.000 0.907 71 Q HN 0.275 nan 8.270 nan 0.000 0.433 72 L N 0.107 121.169 121.223 -0.267 0.000 2.044 72 L HA -0.074 4.265 4.340 -0.001 0.000 0.205 72 L C 2.155 178.973 176.870 -0.087 0.000 1.075 72 L CA 1.707 56.465 54.840 -0.137 0.000 0.747 72 L CB -0.726 41.255 42.059 -0.131 0.000 0.903 72 L HN 0.140 nan 8.230 nan 0.000 0.435 73 K N -0.311 120.032 120.400 -0.094 0.000 2.059 73 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 73 K C 1.712 178.294 176.600 -0.029 0.000 1.050 73 K CA 1.977 58.233 56.287 -0.051 0.000 0.927 73 K CB -0.063 32.396 32.500 -0.069 0.000 0.714 73 K HN 0.278 nan 8.250 nan 0.000 0.447 74 D N -0.526 119.804 120.400 -0.116 0.000 2.088 74 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 74 D C 1.675 178.054 176.300 0.131 0.000 0.992 74 D CA 1.155 55.110 54.000 -0.075 0.000 0.831 74 D CB -0.396 40.235 40.800 -0.280 0.000 0.973 74 D HN 0.345 nan 8.370 nan 0.000 0.447 75 W N 0.983 122.303 121.300 0.033 0.000 2.392 75 W HA 0.051 4.711 4.660 -0.001 0.000 0.279 75 W C 2.223 178.782 176.519 0.066 0.000 1.225 75 W CA 0.123 57.482 57.345 0.024 0.000 1.233 75 W CB -1.054 28.381 29.460 -0.041 0.000 1.122 75 W HN 0.068 nan 8.180 nan 0.000 0.561 76 L N -1.105 120.284 121.223 0.276 0.000 2.056 76 L HA -0.278 4.062 4.340 -0.001 0.000 0.207 76 L C 2.443 179.522 176.870 0.349 0.000 1.078 76 L CA 1.412 56.395 54.840 0.240 0.000 0.749 76 L CB -1.168 40.914 42.059 0.039 0.000 0.901 76 L HN -0.111 nan 8.230 nan 0.000 0.433 77 Y N 1.297 121.696 120.300 0.164 0.000 2.151 77 Y HA -0.308 4.242 4.550 -0.001 0.000 0.284 77 Y C 2.435 178.421 175.900 0.143 0.000 1.166 77 Y CA 1.673 59.863 58.100 0.151 0.000 1.163 77 Y CB -0.115 38.404 38.460 0.099 0.000 0.974 77 Y HN 0.061 nan 8.280 nan 0.000 0.511 78 K N -1.556 118.956 120.400 0.186 0.000 2.361 78 K HA 0.089 4.409 4.320 -0.001 0.000 0.196 78 K C 0.441 177.072 176.600 0.051 0.000 1.039 78 K CA 0.773 57.102 56.287 0.069 0.000 1.001 78 K CB -0.050 32.532 32.500 0.138 0.000 0.795 78 K HN 0.273 nan 8.250 nan 0.000 0.495 79 c N 1.447 120.118 118.600 0.119 0.000 4.484 79 c HA -0.108 4.462 4.570 -0.001 0.000 0.308 79 c C 1.310 175.426 174.090 0.044 0.000 1.291 79 c CA 0.120 56.506 56.329 0.095 0.000 2.078 79 c CB -2.683 39.845 42.510 0.029 0.000 1.257 79 c HN 0.481 nan 8.230 nan 0.000 0.736 80 S N -1.430 114.295 115.700 0.042 0.000 2.499 80 S HA 0.170 4.639 4.470 -0.001 0.000 0.225 80 S C 0.731 175.280 174.600 -0.084 0.000 1.050 80 S CA 0.669 58.817 58.200 -0.087 0.000 0.928 80 S CB 0.502 63.542 63.200 -0.266 0.000 0.803 80 S HN 0.812 nan 8.310 nan 0.000 0.506 81 V N 2.276 122.201 119.914 0.019 0.000 2.394 81 V HA 0.421 4.541 4.120 -0.001 0.000 0.282 81 V C -0.139 176.015 176.094 0.100 0.000 1.031 81 V CA -0.198 62.134 62.300 0.053 0.000 0.881 81 V CB 1.671 33.575 31.823 0.134 0.000 0.982 81 V HN 0.191 nan 8.190 nan 0.000 0.451 82 Q N 4.196 124.062 119.800 0.110 0.000 2.369 82 Q HA 0.409 4.749 4.340 -0.001 0.000 0.254 82 Q C 0.037 176.114 176.000 0.128 0.000 0.858 82 Q CA 0.620 56.492 55.803 0.115 0.000 0.961 82 Q CB 0.679 29.470 28.738 0.087 0.000 1.119 82 Q HN 0.671 nan 8.270 nan 0.000 0.538 83 K N 0.588 121.075 120.400 0.145 0.000 2.378 83 K HA 0.421 4.741 4.320 -0.001 0.000 0.252 83 K C -1.805 174.937 176.600 0.238 0.000 0.931 83 K CA -0.760 55.588 56.287 0.102 0.000 0.794 83 K CB 1.862 34.167 32.500 -0.326 0.000 1.181 83 K HN -0.077 nan 8.250 nan 0.000 0.425 84 L N 4.507 125.929 121.223 0.332 0.000 2.376 84 L HA 0.529 4.869 4.340 -0.001 0.000 0.275 84 L C -1.505 175.687 176.870 0.537 0.000 0.987 84 L CA -0.710 54.368 54.840 0.397 0.000 0.828 84 L CB 1.644 43.890 42.059 0.312 0.000 1.249 84 L HN 0.345 nan 8.230 nan 0.000 0.409 85 V N 5.481 125.668 119.914 0.454 0.000 2.656 85 V HA 0.492 4.611 4.120 -0.001 0.000 0.307 85 V C -0.232 176.128 176.094 0.443 0.000 1.051 85 V CA -0.762 61.806 62.300 0.446 0.000 0.893 85 V CB 2.326 34.340 31.823 0.317 0.000 0.999 85 V HN 0.482 nan 8.190 nan 0.000 0.426 86 V N 5.354 125.574 119.914 0.510 0.000 2.318 86 V HA 0.322 4.442 4.120 -0.001 0.000 0.271 86 V C -0.078 176.274 176.094 0.429 0.000 1.030 86 V CA -0.443 62.150 62.300 0.489 0.000 0.844 86 V CB 1.534 33.663 31.823 0.510 0.000 1.015 86 V HN 0.621 nan 8.190 nan 0.000 0.460 87 V N 6.891 127.000 119.914 0.324 0.000 2.348 87 V HA 0.391 4.510 4.120 -0.001 0.000 0.270 87 V C 0.231 176.465 176.094 0.234 0.000 1.037 87 V CA -0.286 62.154 62.300 0.233 0.000 0.872 87 V CB 1.375 33.282 31.823 0.140 0.000 1.002 87 V HN 0.627 nan 8.190 nan 0.000 0.464 88 I N 5.524 126.231 120.570 0.228 0.000 2.291 88 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 88 I C 0.346 176.538 176.117 0.125 0.000 1.050 88 I CA 0.213 61.631 61.300 0.196 0.000 1.245 88 I CB 1.094 39.222 38.000 0.213 0.000 1.405 88 I HN 0.666 nan 8.210 nan 0.000 0.478 89 S N 4.235 119.997 115.700 0.103 0.000 2.503 89 S HA 0.321 4.791 4.470 -0.001 0.000 0.301 89 S C -0.263 174.372 174.600 0.059 0.000 1.087 89 S CA -1.010 57.232 58.200 0.071 0.000 1.042 89 S CB 1.925 65.159 63.200 0.057 0.000 1.043 89 S HN 0.587 nan 8.310 nan 0.000 0.489 90 N N 1.381 120.110 118.700 0.048 0.000 2.423 90 N HA -0.010 4.729 4.740 -0.001 0.000 0.275 90 N C 0.521 176.053 175.510 0.037 0.000 1.283 90 N CA -0.491 52.584 53.050 0.040 0.000 0.932 90 N CB -0.037 38.471 38.487 0.035 0.000 1.185 90 N HN 0.719 nan 8.380 nan 0.000 0.483 91 I N 3.268 123.861 120.570 0.039 0.000 2.567 91 I HA -0.159 4.011 4.170 -0.001 0.000 0.257 91 I C 1.642 177.777 176.117 0.031 0.000 1.184 91 I CA 1.171 62.493 61.300 0.037 0.000 1.451 91 I CB -0.037 37.989 38.000 0.044 0.000 1.089 91 I HN 0.570 nan 8.210 nan 0.000 0.441 92 E N -0.091 120.127 120.200 0.029 0.000 2.072 92 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 92 E C 2.232 178.846 176.600 0.023 0.000 0.985 92 E CA 1.688 58.103 56.400 0.025 0.000 0.801 92 E CB -0.407 29.307 29.700 0.023 0.000 0.750 92 E HN 0.664 nan 8.360 nan 0.000 0.452 93 S N -1.765 113.950 115.700 0.024 0.000 2.545 93 S HA 0.333 4.803 4.470 -0.001 0.000 0.232 93 S C 1.694 176.308 174.600 0.023 0.000 1.070 93 S CA 0.791 59.005 58.200 0.023 0.000 0.923 93 S CB 1.101 64.316 63.200 0.024 0.000 0.806 93 S HN 0.334 nan 8.310 nan 0.000 0.506 94 G N 1.372 110.187 108.800 0.026 0.000 2.278 94 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.210 94 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.210 94 G C -0.084 174.834 174.900 0.030 0.000 1.000 94 G CA 0.121 45.236 45.100 0.026 0.000 0.635 94 G HN 0.758 nan 8.290 nan 0.000 0.495 95 E N 0.826 121.044 120.200 0.031 0.000 2.492 95 E HA 0.286 4.635 4.350 -0.001 0.000 0.266 95 E C 0.104 176.729 176.600 0.042 0.000 1.047 95 E CA 0.248 56.669 56.400 0.035 0.000 0.968 95 E CB 0.530 30.250 29.700 0.034 0.000 0.960 95 E HN 0.254 nan 8.360 nan 0.000 0.452 96 V N 6.037 125.978 119.914 0.046 0.000 2.439 96 V HA 0.129 4.249 4.120 -0.001 0.000 0.282 96 V C 0.901 177.028 176.094 0.057 0.000 1.039 96 V CA -0.217 62.115 62.300 0.054 0.000 0.913 96 V CB 1.324 33.179 31.823 0.053 0.000 0.983 96 V HN 0.725 nan 8.190 nan 0.000 0.460 97 L N 2.583 123.843 121.223 0.063 0.000 2.685 97 L HA 0.479 4.819 4.340 -0.001 0.000 0.235 97 L C 0.691 177.599 176.870 0.064 0.000 1.070 97 L CA 0.441 55.318 54.840 0.062 0.000 0.888 97 L CB 0.737 42.831 42.059 0.058 0.000 1.203 97 L HN 0.679 nan 8.230 nan 0.000 0.499 98 E N 0.004 120.244 120.200 0.066 0.000 2.392 98 E HA 0.450 4.800 4.350 -0.001 0.000 0.279 98 E C -1.145 175.480 176.600 0.042 0.000 0.964 98 E CA -0.711 55.706 56.400 0.028 0.000 0.777 98 E CB 2.381 32.117 29.700 0.061 0.000 1.249 98 E HN -0.086 nan 8.360 nan 0.000 0.449 99 R N 3.812 124.266 120.500 -0.077 0.000 2.772 99 R HA 0.234 4.573 4.340 -0.001 0.000 0.288 99 R C -2.003 174.261 176.300 -0.060 0.000 1.365 99 R CA -0.479 55.638 56.100 0.028 0.000 1.023 99 R CB 0.569 30.899 30.300 0.051 0.000 1.261 99 R HN 0.396 nan 8.270 nan 0.000 0.422 100 W N 3.485 124.862 121.300 0.127 0.000 2.351 100 W HA 0.324 4.984 4.660 -0.001 0.000 0.311 100 W C 0.159 176.729 176.519 0.085 0.000 1.168 100 W CA -0.261 57.131 57.345 0.078 0.000 1.200 100 W CB 1.201 30.775 29.460 0.189 0.000 1.221 100 W HN 0.380 nan 8.180 nan 0.000 0.519 101 Q N 3.579 123.405 119.800 0.043 0.000 2.290 101 Q HA 0.411 4.751 4.340 -0.001 0.000 0.269 101 Q C -1.865 174.069 176.000 -0.109 0.000 1.016 101 Q CA -0.663 55.184 55.803 0.073 0.000 0.754 101 Q CB 0.813 29.582 28.738 0.052 0.000 1.247 101 Q HN 0.416 nan 8.270 nan 0.000 0.451 102 F N 2.806 122.924 119.950 0.279 0.000 2.332 102 F HA 0.338 4.865 4.527 -0.001 0.000 0.368 102 F C -0.168 175.773 175.800 0.235 0.000 1.110 102 F CA -0.763 57.420 58.000 0.304 0.000 1.087 102 F CB 1.097 40.392 39.000 0.491 0.000 1.235 102 F HN 0.436 nan 8.300 nan 0.000 0.470 103 D N 3.993 124.543 120.400 0.250 0.000 2.255 103 D HA 0.397 5.037 4.640 -0.001 0.000 0.249 103 D C 0.095 176.505 176.300 0.183 0.000 1.078 103 D CA 0.121 54.216 54.000 0.159 0.000 0.896 103 D CB 1.625 42.465 40.800 0.067 0.000 1.194 103 D HN 0.367 nan 8.370 nan 0.000 0.429 104 I N 1.823 122.490 120.570 0.161 0.000 2.595 104 I HA 0.099 4.269 4.170 -0.001 0.000 0.275 104 I C 0.009 176.192 176.117 0.109 0.000 1.092 104 I CA -0.509 60.889 61.300 0.162 0.000 1.145 104 I CB 0.711 38.844 38.000 0.221 0.000 1.276 104 I HN 0.059 nan 8.210 nan 0.000 0.497 105 E N 3.791 124.025 120.200 0.058 0.000 2.351 105 E HA 0.123 4.473 4.350 -0.001 0.000 0.266 105 E C -0.695 175.918 176.600 0.022 0.000 1.031 105 E CA 0.043 56.459 56.400 0.027 0.000 0.911 105 E CB 1.378 31.076 29.700 -0.002 0.000 0.986 105 E HN 0.463 nan 8.360 nan 0.000 0.446 106 c N 3.517 122.121 118.600 0.006 0.000 2.456 106 c HA 0.271 4.840 4.570 -0.001 0.000 0.325 106 c C -0.595 173.439 174.090 -0.093 0.000 1.217 106 c CA -0.725 55.570 56.329 -0.056 0.000 1.687 106 c CB 0.979 43.498 42.510 0.016 0.000 2.270 106 c HN 0.728 nan 8.230 nan 0.000 0.499 107 D N 3.130 123.432 120.400 -0.163 0.000 2.479 107 D HA 0.216 4.855 4.640 -0.001 0.000 0.218 107 D C 0.987 177.221 176.300 -0.110 0.000 1.131 107 D CA 0.023 53.954 54.000 -0.116 0.000 0.916 107 D CB 0.868 41.601 40.800 -0.112 0.000 1.022 107 D HN 0.592 nan 8.370 nan 0.000 0.515 108 K N 1.545 121.898 120.400 -0.077 0.000 2.074 108 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 108 K C 0.801 177.360 176.600 -0.069 0.000 1.048 108 K CA 1.427 57.672 56.287 -0.069 0.000 0.926 108 K CB -0.330 32.141 32.500 -0.049 0.000 0.713 108 K HN 0.416 nan 8.250 nan 0.000 0.444 109 T N -0.937 113.583 114.554 -0.057 0.000 4.475 109 T HA 0.577 4.926 4.350 -0.001 0.000 0.254 109 T C -0.071 174.599 174.700 -0.051 0.000 1.160 109 T CA -0.127 61.945 62.100 -0.048 0.000 1.091 109 T CB -0.038 68.809 68.868 -0.035 0.000 1.377 109 T HN 0.281 nan 8.240 nan 0.000 1.057 118 E N 2.798 123.017 120.200 0.032 0.000 2.105 118 E HA 0.325 4.675 4.350 -0.001 0.000 0.285 118 E C -0.767 175.855 176.600 0.037 0.000 1.055 118 E CA -0.067 56.353 56.400 0.033 0.000 0.843 118 E CB 0.943 30.659 29.700 0.026 0.000 1.067 118 E HN 0.336 nan 8.360 nan 0.000 0.398 119 K N 2.252 122.678 120.400 0.044 0.000 2.560 119 K HA 0.057 4.376 4.320 -0.001 0.000 0.276 119 K C -0.946 175.687 176.600 0.055 0.000 1.025 119 K CA -0.342 55.975 56.287 0.050 0.000 0.974 119 K CB 0.829 33.364 32.500 0.058 0.000 1.347 119 K HN 0.525 nan 8.250 nan 0.000 0.447 120 S N 2.711 118.441 115.700 0.049 0.000 2.573 120 S HA 0.001 4.471 4.470 -0.001 0.000 0.277 120 S C 1.173 175.808 174.600 0.059 0.000 1.346 120 S CA -0.488 57.741 58.200 0.049 0.000 1.034 120 S CB 1.179 64.403 63.200 0.041 0.000 0.879 120 S HN 0.646 nan 8.310 nan 0.000 0.528 121 Q N 1.410 121.245 119.800 0.058 0.000 2.077 121 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 121 Q C 2.063 178.104 176.000 0.068 0.000 0.989 121 Q CA 2.056 57.900 55.803 0.068 0.000 0.853 121 Q CB -0.652 28.121 28.738 0.058 0.000 0.907 121 Q HN 0.885 nan 8.270 nan 0.000 0.418 122 K N 0.814 121.247 120.400 0.055 0.000 2.034 122 K HA -0.212 4.107 4.320 -0.001 0.000 0.214 122 K C 1.933 178.564 176.600 0.052 0.000 1.051 122 K CA 1.783 58.100 56.287 0.050 0.000 0.931 122 K CB -0.644 31.879 32.500 0.039 0.000 0.715 122 K HN 0.181 nan 8.250 nan 0.000 0.446 123 A N 0.838 123.689 122.820 0.052 0.000 1.863 123 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 123 A C 2.323 179.943 177.584 0.060 0.000 1.233 123 A CA 2.441 54.510 52.037 0.053 0.000 0.655 123 A CB -1.110 17.924 19.000 0.056 0.000 0.839 123 A HN 0.407 nan 8.150 nan 0.000 0.454 124 I N -1.049 119.568 120.570 0.078 0.000 2.208 124 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 124 I C 2.755 178.889 176.117 0.029 0.000 1.097 124 I CA 1.911 63.264 61.300 0.088 0.000 1.363 124 I CB -0.397 37.682 38.000 0.132 0.000 1.051 124 I HN 0.504 nan 8.210 nan 0.000 0.413 125 Q N 0.291 120.136 119.800 0.075 0.000 2.500 125 Q HA -0.198 4.142 4.340 -0.001 0.000 0.213 125 Q C 1.024 177.060 176.000 0.060 0.000 0.974 125 Q CA 1.097 56.979 55.803 0.131 0.000 0.918 125 Q CB 0.172 29.016 28.738 0.178 0.000 0.980 125 Q HN 0.440 nan 8.270 nan 0.000 0.505 126 D N -0.809 119.601 120.400 0.018 0.000 2.463 126 D HA -0.026 4.614 4.640 -0.001 0.000 0.237 126 D C 1.071 177.358 176.300 -0.023 0.000 1.013 126 D CA 0.407 54.411 54.000 0.006 0.000 0.910 126 D CB 0.196 41.011 40.800 0.025 0.000 1.080 126 D HN 0.240 nan 8.370 nan 0.000 0.498 127 E N 0.526 120.717 120.200 -0.014 0.000 2.118 127 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 127 E C 2.033 178.583 176.600 -0.083 0.000 0.992 127 E CA 0.680 57.083 56.400 0.004 0.000 0.804 127 E CB 0.064 29.820 29.700 0.094 0.000 0.741 127 E HN 0.335 nan 8.360 nan 0.000 0.458 128 I N 0.435 120.843 120.570 -0.271 0.000 2.233 128 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 128 I C 2.664 178.597 176.117 -0.308 0.000 1.093 128 I CA 0.765 61.763 61.300 -0.503 0.000 1.380 128 I CB -0.259 37.181 38.000 -0.934 0.000 1.067 128 I HN -0.002 nan 8.210 nan 0.000 0.413 129 R N 0.567 120.935 120.500 -0.221 0.000 2.133 129 R HA -0.208 4.131 4.340 -0.001 0.000 0.247 129 R C 2.408 178.677 176.300 -0.052 0.000 1.151 129 R CA 2.007 58.050 56.100 -0.095 0.000 0.971 129 R CB -0.122 30.168 30.300 -0.017 0.000 0.866 129 R HN 0.229 nan 8.270 nan 0.000 0.447 130 S N -0.850 114.827 115.700 -0.037 0.000 2.395 130 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 130 S C 1.765 176.382 174.600 0.027 0.000 1.027 130 S CA 0.708 58.910 58.200 0.004 0.000 0.965 130 S CB 0.147 63.357 63.200 0.016 0.000 0.812 130 S HN 0.121 nan 8.310 nan 0.000 0.482 131 V N 2.482 122.410 119.914 0.024 0.000 2.223 131 V HA -0.185 3.935 4.120 -0.001 0.000 0.244 131 V C 2.088 178.246 176.094 0.107 0.000 1.045 131 V CA 1.747 64.103 62.300 0.093 0.000 1.000 131 V CB -0.559 31.343 31.823 0.132 0.000 0.635 131 V HN 0.461 nan 8.190 nan 0.000 0.445 132 I N -0.345 120.267 120.570 0.070 0.000 2.185 132 I HA -0.352 3.817 4.170 -0.001 0.000 0.246 132 I C 2.746 178.881 176.117 0.029 0.000 1.088 132 I CA 2.090 63.415 61.300 0.041 0.000 1.347 132 I CB -0.576 37.406 38.000 -0.031 0.000 1.041 132 I HN 0.303 nan 8.210 nan 0.000 0.415 133 R N 0.867 121.379 120.500 0.021 0.000 2.103 133 R HA -0.271 4.068 4.340 -0.001 0.000 0.242 133 R C 2.302 178.634 176.300 0.053 0.000 1.142 133 R CA 2.167 58.282 56.100 0.026 0.000 0.960 133 R CB -0.289 30.023 30.300 0.021 0.000 0.858 133 R HN 0.471 nan 8.270 nan 0.000 0.439 134 Q N 0.395 120.242 119.800 0.078 0.000 2.046 134 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 134 Q C 2.179 178.263 176.000 0.140 0.000 0.975 134 Q CA 1.654 57.525 55.803 0.112 0.000 0.836 134 Q CB -0.085 28.729 28.738 0.126 0.000 0.896 134 Q HN 0.453 nan 8.270 nan 0.000 0.428 135 I N 0.669 121.327 120.570 0.146 0.000 2.399 135 I HA -0.293 3.877 4.170 -0.001 0.000 0.254 135 I C 1.981 178.151 176.117 0.090 0.000 1.146 135 I CA 1.390 62.788 61.300 0.164 0.000 1.412 135 I CB -0.412 37.643 38.000 0.093 0.000 1.076 135 I HN 0.272 nan 8.210 nan 0.000 0.432 136 T N 0.590 115.174 114.554 0.050 0.000 2.857 136 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 136 T C 1.970 176.686 174.700 0.026 0.000 1.048 136 T CA 1.242 63.355 62.100 0.021 0.000 1.139 136 T CB -0.164 68.712 68.868 0.012 0.000 0.874 136 T HN 0.482 nan 8.240 nan 0.000 0.455 137 A N 0.771 123.625 122.820 0.057 0.000 2.167 137 A HA 0.052 4.372 4.320 -0.001 0.000 0.214 137 A C 2.336 179.967 177.584 0.078 0.000 1.151 137 A CA 1.158 53.238 52.037 0.071 0.000 0.735 137 A CB -0.901 18.159 19.000 0.099 0.000 0.802 137 A HN 0.394 nan 8.150 nan 0.000 0.467 138 T N -0.788 113.788 114.554 0.037 0.000 2.977 138 T HA -0.071 4.278 4.350 -0.001 0.000 0.271 138 T C 1.684 176.103 174.700 -0.467 0.000 1.105 138 T CA 1.377 63.353 62.100 -0.207 0.000 1.116 138 T CB -0.437 68.403 68.868 -0.046 0.000 0.878 138 T HN 0.156 nan 8.240 nan 0.000 0.509 139 V N 1.175 120.975 119.914 -0.190 0.000 2.469 139 V HA -0.174 3.946 4.120 -0.001 0.000 0.251 139 V C 2.686 178.668 176.094 -0.187 0.000 1.064 139 V CA 2.138 64.335 62.300 -0.171 0.000 1.066 139 V CB -0.865 30.906 31.823 -0.086 0.000 0.667 139 V HN 0.546 nan 8.190 nan 0.000 0.461 140 T N 1.187 115.670 114.554 -0.119 0.000 2.622 140 T HA -0.208 4.141 4.350 -0.001 0.000 0.266 140 T C 1.492 176.159 174.700 -0.054 0.000 1.047 140 T CA 2.386 64.465 62.100 -0.036 0.000 1.159 140 T CB -0.358 68.559 68.868 0.083 0.000 0.863 140 T HN 0.741 nan 8.240 nan 0.000 0.422 141 F N 0.506 120.402 119.950 -0.091 0.000 2.743 141 F HA 0.447 4.973 4.527 -0.001 0.000 0.297 141 F C 0.493 176.092 175.800 -0.334 0.000 1.131 141 F CA -0.566 57.339 58.000 -0.159 0.000 1.426 141 F CB -0.751 38.183 39.000 -0.110 0.000 1.116 141 F HN -0.035 nan 8.300 nan 0.000 0.583 142 L N 2.983 123.788 121.223 -0.697 0.000 2.453 142 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 142 L C -1.930 174.715 176.870 -0.374 0.000 1.182 142 L CA -1.851 52.612 54.840 -0.629 0.000 0.858 142 L CB 0.073 41.848 42.059 -0.473 0.000 1.120 142 L HN -0.068 nan 8.230 nan 0.000 0.474 143 P HA 0.152 nan 4.420 nan 0.000 0.272 143 P C -1.006 176.227 177.300 -0.113 0.000 1.230 143 P CA -0.393 62.606 63.100 -0.169 0.000 0.788 143 P CB 0.453 32.093 31.700 -0.100 0.000 0.949 144 L N 0.208 121.387 121.223 -0.073 0.000 2.276 144 L HA 0.458 4.798 4.340 -0.001 0.000 0.286 144 L C -0.174 176.676 176.870 -0.032 0.000 1.061 144 L CA -0.733 54.073 54.840 -0.057 0.000 0.807 144 L CB 0.008 42.034 42.059 -0.055 0.000 1.177 144 L HN 0.117 nan 8.230 nan 0.000 0.429 145 L N 3.814 125.021 121.223 -0.026 0.000 2.325 145 L HA 0.209 4.549 4.340 -0.001 0.000 0.284 145 L C 1.150 178.012 176.870 -0.013 0.000 1.089 145 L CA 0.091 54.926 54.840 -0.009 0.000 0.836 145 L CB 0.600 42.660 42.059 0.000 0.000 1.184 145 L HN 0.894 nan 8.230 nan 0.000 0.444 146 E N 2.927 123.123 120.200 -0.006 0.000 2.539 146 E HA 0.080 4.430 4.350 -0.001 0.000 0.215 146 E C 0.083 176.685 176.600 0.003 0.000 0.965 146 E CA -0.142 56.255 56.400 -0.006 0.000 1.019 146 E CB 0.792 30.488 29.700 -0.007 0.000 1.059 146 E HN 0.435 nan 8.360 nan 0.000 0.496 147 V N 0.258 120.177 119.914 0.009 0.000 2.785 147 V HA 0.394 4.514 4.120 -0.001 0.000 0.300 147 V C 0.348 176.453 176.094 0.018 0.000 1.062 147 V CA -1.014 61.295 62.300 0.015 0.000 1.029 147 V CB 1.537 33.371 31.823 0.018 0.000 1.024 147 V HN 0.084 nan 8.190 nan 0.000 0.477 148 S N 2.218 117.932 115.700 0.023 0.000 2.555 148 S HA 0.218 4.688 4.470 -0.001 0.000 0.293 148 S C 0.019 174.639 174.600 0.033 0.000 1.248 148 S CA -0.202 58.016 58.200 0.029 0.000 1.096 148 S CB -0.586 62.635 63.200 0.035 0.000 0.881 148 S HN 0.891 nan 8.310 nan 0.000 0.498 149 C N 3.507 122.825 119.300 0.030 0.000 2.561 149 C HA 0.828 5.288 4.460 -0.001 0.000 0.319 149 C C 0.649 175.664 174.990 0.041 0.000 1.198 149 C CA -1.025 58.015 59.018 0.036 0.000 1.665 149 C CB 1.171 28.931 27.740 0.033 0.000 2.258 149 C HN 0.905 nan 8.230 nan 0.000 0.493 150 S N 1.295 117.034 115.700 0.065 0.000 2.600 150 S HA 0.884 5.354 4.470 -0.001 0.000 0.300 150 S C -0.782 173.907 174.600 0.148 0.000 1.087 150 S CA -0.592 57.665 58.200 0.095 0.000 0.965 150 S CB 1.386 64.635 63.200 0.082 0.000 1.089 150 S HN 0.833 nan 8.310 nan 0.000 0.496 151 F N 0.005 119.922 119.950 -0.056 0.000 2.525 151 F HA 0.913 5.440 4.527 -0.001 0.000 0.346 151 F C -0.662 175.157 175.800 0.031 0.000 1.072 151 F CA -0.717 57.275 58.000 -0.013 0.000 1.033 151 F CB 1.330 40.298 39.000 -0.053 0.000 1.324 151 F HN 0.562 nan 8.300 nan 0.000 0.491 152 D N 0.899 121.137 120.400 -0.271 0.000 2.769 152 D HA 0.342 4.982 4.640 -0.001 0.000 0.219 152 D C -1.485 174.803 176.300 -0.019 0.000 1.245 152 D CA -0.356 53.435 54.000 -0.347 0.000 0.801 152 D CB 2.455 43.180 40.800 -0.124 0.000 1.598 152 D HN 0.681 nan 8.370 nan 0.000 0.485 153 L N 2.147 123.395 121.223 0.041 0.000 2.357 153 L HA 0.530 4.870 4.340 -0.001 0.000 0.273 153 L C -0.095 176.914 176.870 0.231 0.000 1.080 153 L CA -0.709 54.272 54.840 0.235 0.000 0.803 153 L CB 0.972 43.221 42.059 0.316 0.000 1.174 153 L HN 0.237 nan 8.230 nan 0.000 0.443 154 L N 3.894 125.291 121.223 0.290 0.000 2.346 154 L HA 0.554 4.893 4.340 -0.001 0.000 0.276 154 L C -0.575 176.517 176.870 0.371 0.000 1.006 154 L CA -0.637 54.385 54.840 0.303 0.000 0.817 154 L CB 2.513 44.777 42.059 0.341 0.000 1.272 154 L HN 0.430 nan 8.230 nan 0.000 0.421 155 I N 2.469 123.239 120.570 0.333 0.000 2.436 155 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 155 I C -0.920 175.340 176.117 0.239 0.000 1.010 155 I CA -0.534 60.957 61.300 0.318 0.000 1.098 155 I CB 1.947 40.120 38.000 0.289 0.000 1.266 155 I HN 0.400 nan 8.210 nan 0.000 0.434 156 Y N 4.056 124.390 120.300 0.056 0.000 2.320 156 Y HA 0.540 5.090 4.550 -0.001 0.000 0.334 156 Y C 0.771 176.631 175.900 -0.065 0.000 1.055 156 Y CA -0.264 57.841 58.100 0.008 0.000 1.143 156 Y CB 1.767 40.257 38.460 0.051 0.000 1.193 156 Y HN 0.524 nan 8.280 nan 0.000 0.477 157 T N 1.174 115.700 114.554 -0.047 0.000 2.731 157 T HA 0.327 4.677 4.350 -0.001 0.000 0.300 157 T C -1.534 173.067 174.700 -0.165 0.000 1.283 157 T CA -0.932 61.065 62.100 -0.172 0.000 1.005 157 T CB 0.920 69.523 68.868 -0.442 0.000 1.420 157 T HN 0.405 nan 8.240 nan 0.000 0.503 158 D N 1.752 122.036 120.400 -0.193 0.000 2.372 158 D HA 0.292 4.932 4.640 -0.001 0.000 0.243 158 D C 1.054 177.254 176.300 -0.166 0.000 1.121 158 D CA -0.205 53.708 54.000 -0.145 0.000 0.898 158 D CB 1.058 41.781 40.800 -0.129 0.000 1.202 158 D HN 0.476 nan 8.370 nan 0.000 0.428 159 K N 0.434 120.764 120.400 -0.117 0.000 2.209 159 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 159 K C 0.068 176.602 176.600 -0.110 0.000 1.048 159 K CA 0.822 57.045 56.287 -0.108 0.000 0.940 159 K CB 0.130 32.586 32.500 -0.073 0.000 0.729 159 K HN 0.332 nan 8.250 nan 0.000 0.451 160 D N 0.941 121.277 120.400 -0.106 0.000 2.663 160 D HA 0.055 4.695 4.640 -0.001 0.000 0.243 160 D C -0.509 175.718 176.300 -0.122 0.000 1.218 160 D CA 0.293 54.237 54.000 -0.093 0.000 0.846 160 D CB -0.175 40.582 40.800 -0.072 0.000 1.014 160 D HN -0.003 nan 8.370 nan 0.000 0.476 161 L N -0.309 120.813 121.223 -0.169 0.000 2.409 161 L HA 0.390 4.729 4.340 -0.001 0.000 0.262 161 L C -1.152 175.604 176.870 -0.190 0.000 0.992 161 L CA -0.981 53.728 54.840 -0.218 0.000 0.817 161 L CB 2.376 44.193 42.059 -0.402 0.000 1.350 161 L HN -0.259 nan 8.230 nan 0.000 0.411 162 V N 4.495 124.335 119.914 -0.124 0.000 2.364 162 V HA 0.491 4.610 4.120 -0.001 0.000 0.272 162 V C -0.270 175.800 176.094 -0.040 0.000 1.036 162 V CA -0.577 61.687 62.300 -0.060 0.000 0.880 162 V CB 1.156 32.981 31.823 0.003 0.000 0.991 162 V HN 0.568 nan 8.190 nan 0.000 0.460 163 V N 3.817 123.684 119.914 -0.078 0.000 2.459 163 V HA 0.648 4.767 4.120 -0.001 0.000 0.295 163 V C -2.292 173.834 176.094 0.053 0.000 1.029 163 V CA -2.644 59.600 62.300 -0.094 0.000 0.874 163 V CB 1.006 32.616 31.823 -0.356 0.000 0.985 163 V HN 0.665 nan 8.190 nan 0.000 0.438 164 P HA 0.015 nan 4.420 nan 0.000 0.268 164 P C 0.949 178.493 177.300 0.407 0.000 1.189 164 P CA 0.280 63.582 63.100 0.337 0.000 0.771 164 P CB 0.547 32.567 31.700 0.533 0.000 0.822 165 E N 1.586 121.927 120.200 0.234 0.000 2.160 165 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 165 E C 1.653 178.352 176.600 0.166 0.000 0.991 165 E CA 1.299 57.798 56.400 0.165 0.000 0.810 165 E CB -0.007 29.746 29.700 0.088 0.000 0.742 165 E HN 0.561 nan 8.360 nan 0.000 0.466 166 K N 0.191 120.670 120.400 0.133 0.000 2.057 166 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 166 K C 0.602 177.205 176.600 0.005 0.000 1.049 166 K CA 0.720 56.993 56.287 -0.022 0.000 0.931 166 K CB -0.614 31.766 32.500 -0.200 0.000 0.714 166 K HN -0.033 nan 8.250 nan 0.000 0.440 167 W N 3.023 124.326 121.300 0.004 0.000 2.124 167 W HA 0.046 4.705 4.660 -0.001 0.000 0.356 167 W C 0.592 177.111 176.519 -0.001 0.000 1.302 167 W CA -0.194 57.157 57.345 0.010 0.000 1.293 167 W CB 0.094 29.585 29.460 0.052 0.000 1.199 167 W HN 0.219 nan 8.180 nan 0.000 0.606 168 E N -0.277 120.062 120.200 0.231 0.000 2.375 168 E HA 0.185 4.535 4.350 -0.001 0.000 0.280 168 E C -1.195 175.449 176.600 0.073 0.000 0.972 168 E CA -0.829 55.641 56.400 0.117 0.000 0.782 168 E CB 0.749 30.489 29.700 0.067 0.000 1.229 168 E HN 0.611 nan 8.360 nan 0.000 0.439 169 E N 0.828 121.044 120.200 0.027 0.000 2.534 169 E HA 0.205 4.554 4.350 -0.001 0.000 0.264 169 E C -0.510 176.083 176.600 -0.012 0.000 0.981 169 E CA 0.687 57.080 56.400 -0.013 0.000 0.948 169 E CB 0.568 30.252 29.700 -0.026 0.000 0.934 169 E HN 0.407 nan 8.360 nan 0.000 0.459 170 S N 0.592 116.268 115.700 -0.039 0.000 2.536 170 S HA 0.486 4.956 4.470 -0.001 0.000 0.271 170 S C -0.306 174.257 174.600 -0.062 0.000 1.134 170 S CA -0.443 57.736 58.200 -0.034 0.000 0.897 170 S CB 1.496 64.689 63.200 -0.013 0.000 1.094 170 S HN 0.618 nan 8.310 nan 0.000 0.473 171 G N 3.301 112.074 108.800 -0.045 0.000 2.559 171 G HA2 0.310 4.269 3.960 -0.001 0.000 0.235 171 G HA3 0.310 4.269 3.960 -0.001 0.000 0.235 171 G C -1.766 173.068 174.900 -0.111 0.000 1.266 171 G CA -0.820 44.249 45.100 -0.053 0.000 0.847 171 G HN 0.572 nan 8.290 nan 0.000 0.583 172 P HA -0.056 nan 4.420 nan 0.000 0.217 172 P C 0.407 177.326 177.300 -0.635 0.000 1.150 172 P CA 0.600 63.428 63.100 -0.453 0.000 0.832 172 P CB 0.120 31.372 31.700 -0.747 0.000 0.787 173 Q N -2.340 117.191 119.800 -0.448 0.000 2.459 173 Q HA -0.169 4.171 4.340 -0.001 0.000 0.314 173 Q C -0.724 175.115 176.000 -0.269 0.000 1.432 173 Q CA -0.096 55.564 55.803 -0.238 0.000 0.823 173 Q CB -2.318 26.351 28.738 -0.115 0.000 1.124 173 Q HN 0.274 nan 8.270 nan 0.000 0.392 174 F N 0.143 120.130 119.950 0.062 0.000 2.390 174 F HA 0.397 4.923 4.527 -0.001 0.000 0.307 174 F C 1.458 177.274 175.800 0.028 0.000 1.227 174 F CA -0.797 57.228 58.000 0.043 0.000 1.179 174 F CB 0.558 39.578 39.000 0.032 0.000 1.280 174 F HN 0.081 nan 8.300 nan 0.000 0.548 175 I N 1.336 122.038 120.570 0.219 0.000 2.325 175 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 175 I C 1.240 177.409 176.117 0.088 0.000 1.019 175 I CA -0.303 61.063 61.300 0.111 0.000 1.302 175 I CB 1.352 39.388 38.000 0.060 0.000 1.401 175 I HN 0.844 nan 8.210 nan 0.000 0.485 176 T N 3.025 117.623 114.554 0.073 0.000 2.481 176 T HA -0.306 4.044 4.350 -0.001 0.000 0.252 176 T C 0.905 175.623 174.700 0.029 0.000 1.242 176 T CA 1.506 63.637 62.100 0.052 0.000 1.170 176 T CB -0.353 68.541 68.868 0.042 0.000 0.860 176 T HN 0.560 nan 8.240 nan 0.000 0.422 177 N N 1.800 120.511 118.700 0.020 0.000 2.518 177 N HA 0.434 5.174 4.740 -0.001 0.000 0.254 177 N C -1.032 174.469 175.510 -0.016 0.000 0.979 177 N CA -0.243 52.808 53.050 0.001 0.000 0.930 177 N CB 1.610 40.101 38.487 0.006 0.000 1.152 177 N HN 0.758 nan 8.380 nan 0.000 0.505 178 S N 1.860 117.532 115.700 -0.048 0.000 2.715 178 S HA 0.754 5.224 4.470 -0.001 0.000 0.307 178 S C -0.734 173.754 174.600 -0.188 0.000 1.119 178 S CA -0.688 57.449 58.200 -0.104 0.000 0.937 178 S CB 2.350 65.499 63.200 -0.085 0.000 1.150 178 S HN 0.473 nan 8.310 nan 0.000 0.521 179 E N 0.392 120.374 120.200 -0.363 0.000 2.287 179 E HA 0.328 4.678 4.350 -0.001 0.000 0.274 179 E C -1.091 175.142 176.600 -0.612 0.000 0.896 179 E CA -0.448 55.661 56.400 -0.485 0.000 0.788 179 E CB 1.336 30.656 29.700 -0.633 0.000 1.244 179 E HN 0.747 nan 8.360 nan 0.000 0.408 180 E N 1.962 121.959 120.200 -0.339 0.000 2.232 180 E HA 0.717 5.066 4.350 -0.001 0.000 0.264 180 E C -0.838 175.676 176.600 -0.144 0.000 0.973 180 E CA -1.177 55.079 56.400 -0.241 0.000 0.849 180 E CB 2.114 31.724 29.700 -0.150 0.000 1.198 180 E HN 0.184 nan 8.360 nan 0.000 0.407 181 V N 1.352 121.234 119.914 -0.054 0.000 2.610 181 V HA 0.274 4.394 4.120 -0.001 0.000 0.298 181 V C -0.373 175.732 176.094 0.019 0.000 1.067 181 V CA -0.707 61.601 62.300 0.014 0.000 0.894 181 V CB 1.699 33.607 31.823 0.142 0.000 1.015 181 V HN 0.653 nan 8.190 nan 0.000 0.432 182 R N 4.520 125.020 120.500 -0.001 0.000 2.390 182 R HA 0.693 5.033 4.340 -0.001 0.000 0.291 182 R C -1.055 175.265 176.300 0.033 0.000 1.070 182 R CA -0.245 55.856 56.100 0.003 0.000 1.014 182 R CB 0.779 31.072 30.300 -0.012 0.000 1.007 182 R HN 0.652 nan 8.270 nan 0.000 0.466 183 L N 2.880 124.130 121.223 0.045 0.000 2.260 183 L HA 0.568 4.908 4.340 -0.001 0.000 0.265 183 L C 0.561 177.471 176.870 0.066 0.000 1.015 183 L CA -1.352 53.535 54.840 0.079 0.000 0.826 183 L CB 1.347 43.480 42.059 0.124 0.000 1.373 183 L HN 0.628 nan 8.230 nan 0.000 0.450 184 R N 0.110 120.660 120.500 0.082 0.000 2.827 184 R HA 0.208 4.548 4.340 -0.001 0.000 0.269 184 R C -0.534 175.812 176.300 0.078 0.000 1.048 184 R CA 0.008 56.151 56.100 0.072 0.000 1.173 184 R CB 0.304 30.652 30.300 0.079 0.000 1.070 184 R HN 0.680 nan 8.270 nan 0.000 0.498 185 S N 1.215 116.949 115.700 0.057 0.000 2.775 185 S HA 0.315 4.785 4.470 -0.001 0.000 0.277 185 S C -0.390 174.213 174.600 0.006 0.000 1.156 185 S CA -1.105 57.103 58.200 0.014 0.000 1.081 185 S CB 0.328 63.513 63.200 -0.026 0.000 1.054 185 S HN 0.520 nan 8.310 nan 0.000 0.482 186 F N 0.858 120.751 119.950 -0.096 0.000 2.378 186 F HA 0.873 5.400 4.527 -0.001 0.000 0.319 186 F C 0.178 175.939 175.800 -0.065 0.000 1.155 186 F CA -0.293 57.645 58.000 -0.103 0.000 1.157 186 F CB 0.948 39.833 39.000 -0.191 0.000 1.252 186 F HN 0.573 nan 8.300 nan 0.000 0.550 187 T N 0.069 114.630 114.554 0.012 0.000 3.193 187 T HA 0.276 4.626 4.350 -0.001 0.000 0.332 187 T C 0.102 174.870 174.700 0.112 0.000 1.208 187 T CA -0.032 62.027 62.100 -0.068 0.000 1.080 187 T CB 0.981 69.811 68.868 -0.064 0.000 1.180 187 T HN 1.056 nan 8.240 nan 0.000 0.469 188 T N 0.538 115.171 114.554 0.130 0.000 3.144 188 T HA 0.197 4.546 4.350 -0.001 0.000 0.249 188 T C 1.548 176.308 174.700 0.100 0.000 1.089 188 T CA 1.088 63.287 62.100 0.166 0.000 0.989 188 T CB -0.684 68.329 68.868 0.241 0.000 0.992 188 T HN 1.793 nan 8.240 nan 0.000 0.540 189 T N 0.005 114.591 114.554 0.053 0.000 8.466 189 T HA -0.272 4.077 4.350 -0.001 0.000 0.319 189 T C 0.920 175.611 174.700 -0.014 0.000 2.022 189 T CA 1.464 63.575 62.100 0.018 0.000 3.147 189 T CB -2.482 66.402 68.868 0.027 0.000 2.153 189 T HN 0.628 nan 8.240 nan 0.000 1.109 190 I N -0.550 120.011 120.570 -0.015 0.000 4.032 190 I HA 0.332 4.502 4.170 -0.001 0.000 0.313 190 I C 0.657 176.550 176.117 -0.374 0.000 1.272 190 I CA -0.198 61.009 61.300 -0.154 0.000 1.307 190 I CB 0.231 38.166 38.000 -0.109 0.000 1.155 190 I HN 0.331 nan 8.210 nan 0.000 0.431 191 H N 1.227 120.310 119.070 0.021 0.000 2.744 191 H HA 0.413 4.969 4.556 -0.001 0.000 0.339 191 H C -0.729 174.530 175.328 -0.114 0.000 1.004 191 H CA -0.618 55.425 56.048 -0.008 0.000 1.257 191 H CB 1.820 31.611 29.762 0.049 0.000 1.552 191 H HN -0.112 nan 8.280 nan 0.000 0.522 192 K N 2.740 123.116 120.400 -0.040 0.000 2.182 192 K HA 0.590 4.910 4.320 -0.001 0.000 0.262 192 K C -1.246 175.219 176.600 -0.225 0.000 0.957 192 K CA -0.770 55.406 56.287 -0.184 0.000 0.842 192 K CB 1.111 33.547 32.500 -0.107 0.000 1.099 192 K HN 0.377 nan 8.250 nan 0.000 0.438 193 V N 4.329 123.952 119.914 -0.484 0.000 2.357 193 V HA 0.218 4.338 4.120 -0.001 0.000 0.281 193 V C -0.961 175.049 176.094 -0.140 0.000 1.015 193 V CA -1.237 60.881 62.300 -0.303 0.000 0.827 193 V CB 0.940 32.458 31.823 -0.509 0.000 1.018 193 V HN 0.750 nan 8.190 nan 0.000 0.432 194 N N 2.748 121.445 118.700 -0.006 0.000 2.458 194 N HA 0.431 5.171 4.740 -0.001 0.000 0.270 194 N C -0.158 175.382 175.510 0.049 0.000 1.102 194 N CA -0.008 53.052 53.050 0.017 0.000 0.967 194 N CB 1.443 39.934 38.487 0.007 0.000 1.078 194 N HN 0.641 nan 8.380 nan 0.000 0.471 195 S N 1.722 117.432 115.700 0.016 0.000 2.502 195 S HA 0.758 5.227 4.470 -0.001 0.000 0.304 195 S C -0.175 174.367 174.600 -0.097 0.000 1.097 195 S CA -0.863 57.256 58.200 -0.135 0.000 1.045 195 S CB 1.023 64.225 63.200 0.003 0.000 1.019 195 S HN 0.611 nan 8.310 nan 0.000 0.481 196 M N 1.277 120.777 119.600 -0.166 0.000 2.365 196 M HA 0.726 5.206 4.480 -0.001 0.000 0.287 196 M C -1.434 174.789 176.300 -0.128 0.000 1.154 196 M CA -0.753 54.498 55.300 -0.081 0.000 0.941 196 M CB 1.278 33.841 32.600 -0.061 0.000 1.704 196 M HN 0.331 nan 8.290 nan 0.000 0.479 197 V N 2.228 122.043 119.914 -0.165 0.000 2.837 197 V HA 1.011 5.130 4.120 -0.001 0.000 0.310 197 V C -0.708 175.212 176.094 -0.290 0.000 1.059 197 V CA 0.054 62.088 62.300 -0.443 0.000 1.004 197 V CB 1.812 33.120 31.823 -0.859 0.000 1.045 197 V HN 1.259 nan 8.190 nan 0.000 0.465 198 A N 4.826 127.444 122.820 -0.337 0.000 2.442 198 A HA 0.762 5.081 4.320 -0.001 0.000 0.284 198 A C -1.312 176.170 177.584 -0.171 0.000 1.058 198 A CA -0.524 51.372 52.037 -0.236 0.000 0.738 198 A CB 0.943 19.855 19.000 -0.148 0.000 1.242 198 A HN 1.124 nan 8.150 nan 0.000 0.421 199 Y N 0.337 120.559 120.300 -0.130 0.000 2.621 199 Y HA 0.756 5.305 4.550 -0.001 0.000 0.334 199 Y C 0.066 175.942 175.900 -0.040 0.000 1.074 199 Y CA -1.441 56.600 58.100 -0.099 0.000 1.149 199 Y CB 1.227 39.629 38.460 -0.097 0.000 1.302 199 Y HN 0.522 nan 8.280 nan 0.000 0.501 200 K N 2.289 122.808 120.400 0.197 0.000 2.258 200 K HA 0.371 4.691 4.320 -0.001 0.000 0.284 200 K C -0.858 175.850 176.600 0.181 0.000 1.051 200 K CA -0.399 55.959 56.287 0.119 0.000 0.923 200 K CB 0.348 32.898 32.500 0.084 0.000 1.046 200 K HN 0.782 nan 8.250 nan 0.000 0.474 201 I N 7.202 127.836 120.570 0.105 0.000 2.581 201 I HA 0.024 4.194 4.170 -0.001 0.000 0.285 201 I C -1.825 174.345 176.117 0.090 0.000 1.129 201 I CA -1.852 59.520 61.300 0.119 0.000 1.397 201 I CB 0.245 38.276 38.000 0.051 0.000 1.399 201 I HN 0.405 nan 8.210 nan 0.000 0.537 202 P HA -0.074 nan 4.420 nan 0.000 0.255 202 P C -0.097 177.228 177.300 0.042 0.000 1.151 202 P CA 0.136 63.272 63.100 0.059 0.000 0.767 202 P CB 0.006 31.736 31.700 0.051 0.000 0.736 203 V N 0.000 119.935 119.914 0.035 0.000 2.409 203 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 203 V CA 0.000 62.316 62.300 0.027 0.000 1.235 203 V CB 0.000 31.838 31.823 0.025 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556