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 1egm_1_G DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.627 174.600 0.046 0.000 1.055 37 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 37 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 38 A N 4.156 127.024 122.820 0.080 0.000 2.440 38 A HA 0.792 5.112 4.320 -0.000 0.000 0.251 38 A C 0.357 178.042 177.584 0.168 0.000 1.089 38 A CA 0.046 52.208 52.037 0.209 0.000 0.779 38 A CB 0.390 19.567 19.000 0.295 0.000 1.022 38 A HN 0.784 nan 8.150 nan 0.000 0.492 39 R N 1.018 121.631 120.500 0.189 0.000 2.930 39 R HA 0.468 4.808 4.340 -0.000 0.000 0.257 39 R C 0.956 177.344 176.300 0.146 0.000 1.107 39 R CA -0.856 55.326 56.100 0.135 0.000 0.999 39 R CB 1.237 31.604 30.300 0.112 0.000 1.209 39 R HN 0.382 nan 8.270 nan 0.000 0.486 40 V N 0.699 120.671 119.914 0.097 0.000 2.469 40 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 40 V C 1.952 178.126 176.094 0.132 0.000 1.064 40 V CA 2.530 64.882 62.300 0.087 0.000 1.066 40 V CB -0.494 31.349 31.823 0.033 0.000 0.667 40 V HN 0.962 nan 8.190 nan 0.000 0.461 41 S N -0.407 115.360 115.700 0.111 0.000 2.419 41 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 41 S C 1.384 176.045 174.600 0.101 0.000 1.016 41 S CA 1.405 59.661 58.200 0.093 0.000 0.974 41 S CB -0.354 62.895 63.200 0.082 0.000 0.786 41 S HN 0.668 nan 8.310 nan 0.000 0.492 42 D N -0.290 120.213 120.400 0.173 0.000 2.340 42 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 42 D C -0.188 176.194 176.300 0.136 0.000 1.039 42 D CA 0.148 54.266 54.000 0.196 0.000 0.866 42 D CB -0.014 40.985 40.800 0.332 0.000 0.913 42 D HN 0.561 nan 8.370 nan 0.000 0.523 43 Y N 1.986 122.297 120.300 0.018 0.000 2.334 43 Y HA 0.352 4.902 4.550 -0.000 0.000 0.328 43 Y C -2.424 173.451 175.900 -0.041 0.000 1.130 43 Y CA -2.391 55.710 58.100 0.002 0.000 1.163 43 Y CB 1.319 39.798 38.460 0.033 0.000 1.207 43 Y HN -0.232 nan 8.280 nan 0.000 0.471 44 P HA 0.159 nan 4.420 nan 0.000 0.280 44 P C 0.531 177.602 177.300 -0.382 0.000 1.244 44 P CA -0.062 62.497 63.100 -0.901 0.000 0.784 44 P CB 1.087 32.318 31.700 -0.781 0.000 0.913 45 L N 1.987 123.073 121.223 -0.228 0.000 2.081 45 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 45 L C 2.261 179.037 176.870 -0.157 0.000 1.080 45 L CA 2.097 56.868 54.840 -0.114 0.000 0.754 45 L CB -0.972 41.108 42.059 0.036 0.000 0.893 45 L HN 0.437 nan 8.230 nan 0.000 0.433 46 A N 0.004 122.725 122.820 -0.164 0.000 2.067 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 46 A C 1.904 179.392 177.584 -0.160 0.000 1.158 46 A CA 2.026 53.984 52.037 -0.131 0.000 0.661 46 A CB -0.584 18.347 19.000 -0.115 0.000 0.801 46 A HN 0.541 nan 8.150 nan 0.000 0.452 47 N N -1.138 117.434 118.700 -0.213 0.000 2.439 47 N HA 0.017 4.757 4.740 -0.000 0.000 0.176 47 N C 1.587 176.933 175.510 -0.273 0.000 1.029 47 N CA 0.646 53.572 53.050 -0.208 0.000 0.886 47 N CB 0.137 38.506 38.487 -0.197 0.000 1.057 47 N HN 0.231 nan 8.380 nan 0.000 0.437 48 K N -0.222 119.945 120.400 -0.389 0.000 2.276 48 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 48 K C -0.069 175.957 176.600 -0.958 0.000 1.052 48 K CA 0.802 56.704 56.287 -0.642 0.000 0.984 48 K CB 0.470 32.529 32.500 -0.735 0.000 0.836 48 K HN 0.326 nan 8.250 nan 0.000 0.490 49 H N 0.169 118.945 119.070 -0.491 0.000 2.823 49 H HA 0.166 4.722 4.556 -0.000 0.000 0.222 49 H C -2.126 172.989 175.328 -0.356 0.000 1.414 49 H CA -1.427 54.198 56.048 -0.704 0.000 1.289 49 H CB 1.036 29.713 29.762 -1.808 0.000 1.970 49 H HN -0.056 nan 8.280 nan 0.000 0.517 50 P HA -0.178 nan 4.420 nan 0.000 0.218 50 P C 0.950 178.294 177.300 0.072 0.000 1.148 50 P CA 1.319 64.408 63.100 -0.018 0.000 0.822 50 P CB 0.467 32.148 31.700 -0.031 0.000 0.784 51 E N -1.307 118.954 120.200 0.101 0.000 2.268 51 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 51 E C 1.644 178.419 176.600 0.291 0.000 0.995 51 E CA 0.732 57.234 56.400 0.171 0.000 0.836 51 E CB -1.231 28.569 29.700 0.167 0.000 0.763 51 E HN 0.286 nan 8.360 nan 0.000 0.491 52 W N 1.039 122.368 121.300 0.049 0.000 2.421 52 W HA 0.011 4.671 4.660 -0.000 0.000 0.270 52 W C 0.180 176.709 176.519 0.016 0.000 1.233 52 W CA 0.132 57.489 57.345 0.020 0.000 1.226 52 W CB -0.531 28.936 29.460 0.010 0.000 1.121 52 W HN -0.174 nan 8.180 nan 0.000 0.579 53 V N 2.407 122.473 119.914 0.253 0.000 2.368 53 V HA 0.221 4.341 4.120 -0.000 0.000 0.266 53 V C 0.430 176.599 176.094 0.125 0.000 1.045 53 V CA -0.614 61.775 62.300 0.149 0.000 0.899 53 V CB 0.634 32.519 31.823 0.102 0.000 1.006 53 V HN -0.193 nan 8.190 nan 0.000 0.470 54 K N 2.126 122.588 120.400 0.104 0.000 2.409 54 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 54 K C -0.033 176.629 176.600 0.103 0.000 1.036 54 K CA -0.605 55.745 56.287 0.105 0.000 0.871 54 K CB 2.716 35.262 32.500 0.078 0.000 1.374 54 K HN 0.731 nan 8.250 nan 0.000 0.459 55 T N -2.780 111.851 114.554 0.129 0.000 2.889 55 T HA 0.431 4.781 4.350 -0.000 0.000 0.278 55 T C 1.320 176.066 174.700 0.077 0.000 0.995 55 T CA -0.121 62.049 62.100 0.116 0.000 0.966 55 T CB 1.246 70.239 68.868 0.208 0.000 1.237 55 T HN 0.512 nan 8.240 nan 0.000 0.591 56 A N 0.894 123.751 122.820 0.062 0.000 1.892 56 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 56 A C 2.303 179.913 177.584 0.044 0.000 1.188 56 A CA 2.394 54.457 52.037 0.044 0.000 0.631 56 A CB -1.893 17.130 19.000 0.038 0.000 0.822 56 A HN 1.160 nan 8.150 nan 0.000 0.447 57 T N -2.932 111.655 114.554 0.056 0.000 3.361 57 T HA 0.087 4.437 4.350 -0.000 0.000 0.251 57 T C 0.677 175.395 174.700 0.031 0.000 1.131 57 T CA 0.550 62.675 62.100 0.041 0.000 1.001 57 T CB -0.643 68.251 68.868 0.045 0.000 1.003 57 T HN 0.623 nan 8.240 nan 0.000 0.558 58 N N 0.813 119.537 118.700 0.041 0.000 2.741 58 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 58 N C -0.783 174.738 175.510 0.018 0.000 1.112 58 N CA 0.549 53.616 53.050 0.030 0.000 0.750 58 N CB -0.577 37.918 38.487 0.014 0.000 1.119 58 N HN 0.462 nan 8.380 nan 0.000 0.561 59 K N 0.584 121.001 120.400 0.028 0.000 2.126 59 K HA 0.271 4.591 4.320 -0.000 0.000 0.257 59 K C 0.487 177.110 176.600 0.038 0.000 1.007 59 K CA -0.129 56.128 56.287 -0.050 0.000 0.928 59 K CB 1.220 33.594 32.500 -0.210 0.000 1.013 59 K HN 0.131 nan 8.250 nan 0.000 0.473 60 T N 0.371 114.911 114.554 -0.023 0.000 2.948 60 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 60 T C 1.777 176.589 174.700 0.187 0.000 1.019 60 T CA -0.698 61.450 62.100 0.079 0.000 1.013 60 T CB 0.616 69.505 68.868 0.035 0.000 1.117 60 T HN 0.458 nan 8.240 nan 0.000 0.533 61 L N 1.163 122.512 121.223 0.210 0.000 2.013 61 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 61 L C 2.062 179.072 176.870 0.233 0.000 1.073 61 L CA 1.562 56.559 54.840 0.262 0.000 0.753 61 L CB -0.320 41.812 42.059 0.121 0.000 0.890 61 L HN 0.663 nan 8.230 nan 0.000 0.432 62 D N -0.507 119.954 120.400 0.103 0.000 2.310 62 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 62 D C 1.634 177.933 176.300 -0.001 0.000 0.965 62 D CA 0.740 54.769 54.000 0.049 0.000 0.879 62 D CB -0.188 40.624 40.800 0.019 0.000 0.921 62 D HN 0.266 nan 8.370 nan 0.000 0.510 63 D N -0.495 119.857 120.400 -0.080 0.000 2.310 63 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 63 D C 0.089 176.189 176.300 -0.334 0.000 0.965 63 D CA 0.351 54.195 54.000 -0.259 0.000 0.879 63 D CB -0.114 40.416 40.800 -0.451 0.000 0.921 63 D HN 0.224 nan 8.370 nan 0.000 0.510 64 F N 1.085 121.033 119.950 -0.004 0.000 2.451 64 F HA 0.204 4.731 4.527 0.000 0.000 0.356 64 F C 1.006 176.802 175.800 -0.007 0.000 1.178 64 F CA -0.440 57.557 58.000 -0.005 0.000 1.210 64 F CB 0.204 39.200 39.000 -0.007 0.000 1.504 64 F HN -0.318 nan 8.300 nan 0.000 0.598 65 T N -0.816 113.788 114.554 0.083 0.000 2.924 65 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 65 T C 1.101 175.830 174.700 0.048 0.000 1.045 65 T CA -0.874 61.259 62.100 0.054 0.000 1.015 65 T CB 1.473 70.350 68.868 0.014 0.000 1.103 65 T HN 0.406 nan 8.240 nan 0.000 0.496 66 L N 0.459 121.704 121.223 0.037 0.000 2.081 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 66 L C 2.714 179.596 176.870 0.019 0.000 1.080 66 L CA 1.477 56.334 54.840 0.029 0.000 0.754 66 L CB -0.443 41.628 42.059 0.019 0.000 0.893 66 L HN 0.719 nan 8.230 nan 0.000 0.433 67 E N -0.245 119.961 120.200 0.010 0.000 2.107 67 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 67 E C 1.895 178.494 176.600 -0.003 0.000 0.982 67 E CA 0.790 57.191 56.400 0.002 0.000 0.809 67 E CB -0.362 29.337 29.700 -0.003 0.000 0.756 67 E HN 0.484 nan 8.360 nan 0.000 0.459 68 N N 0.432 119.126 118.700 -0.010 0.000 2.396 68 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 68 N C 1.878 177.385 175.510 -0.004 0.000 1.028 68 N CA 0.339 53.374 53.050 -0.025 0.000 0.893 68 N CB -0.018 38.428 38.487 -0.068 0.000 0.967 68 N HN -0.011 nan 8.380 nan 0.000 0.440 69 V N 1.289 121.217 119.914 0.023 0.000 2.379 69 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 69 V C 2.264 178.373 176.094 0.025 0.000 1.044 69 V CA 1.050 63.375 62.300 0.041 0.000 1.036 69 V CB -0.312 31.546 31.823 0.059 0.000 0.664 69 V HN 0.217 nan 8.190 nan 0.000 0.453 70 L N 0.620 121.853 121.223 0.017 0.000 2.141 70 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 70 L C 2.410 179.284 176.870 0.006 0.000 1.094 70 L CA 1.716 56.563 54.840 0.011 0.000 0.763 70 L CB -0.513 41.551 42.059 0.009 0.000 0.908 70 L HN 0.522 nan 8.230 nan 0.000 0.437 71 S N -1.757 113.944 115.700 0.002 0.000 2.593 71 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 71 S C 0.828 175.427 174.600 -0.002 0.000 0.966 71 S CA -0.151 58.047 58.200 -0.002 0.000 0.914 71 S CB -0.199 62.996 63.200 -0.009 0.000 0.776 71 S HN 0.479 nan 8.310 nan 0.000 0.523 72 N N 1.384 120.086 118.700 0.003 0.000 2.725 72 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 72 N C 0.364 175.871 175.510 -0.005 0.000 1.103 72 N CA 0.966 54.020 53.050 0.006 0.000 0.707 72 N CB -1.124 37.368 38.487 0.008 0.000 1.043 72 N HN 0.613 nan 8.380 nan 0.000 0.553 73 K N -0.021 120.368 120.400 -0.019 0.000 2.288 73 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 73 K C 1.062 177.625 176.600 -0.061 0.000 1.048 73 K CA 1.099 57.361 56.287 -0.040 0.000 0.956 73 K CB 0.311 32.780 32.500 -0.052 0.000 0.746 73 K HN 0.331 nan 8.250 nan 0.000 0.461 74 V N -1.708 118.179 119.914 -0.046 0.000 2.876 74 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 74 V C -0.385 175.744 176.094 0.058 0.000 1.085 74 V CA -0.895 61.389 62.300 -0.027 0.000 0.945 74 V CB 1.773 33.527 31.823 -0.115 0.000 1.017 74 V HN 0.151 nan 8.190 nan 0.000 0.428 75 T N -0.217 114.394 114.554 0.095 0.000 2.804 75 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 75 T C 1.132 175.899 174.700 0.111 0.000 1.099 75 T CA -0.122 62.030 62.100 0.088 0.000 1.011 75 T CB 1.453 70.352 68.868 0.052 0.000 1.291 75 T HN 1.560 nan 8.240 nan 0.000 0.523 76 A N 0.249 123.111 122.820 0.069 0.000 1.948 76 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 76 A C 2.176 179.792 177.584 0.053 0.000 1.177 76 A CA 1.496 53.562 52.037 0.050 0.000 0.636 76 A CB -1.005 18.010 19.000 0.025 0.000 0.815 76 A HN 0.771 nan 8.150 nan 0.000 0.449 77 Q N -0.156 119.678 119.800 0.056 0.000 2.436 77 Q HA -0.092 4.248 4.340 -0.000 0.000 0.209 77 Q C 0.710 176.755 176.000 0.075 0.000 0.965 77 Q CA 0.998 56.831 55.803 0.050 0.000 0.910 77 Q CB -0.253 28.508 28.738 0.039 0.000 0.980 77 Q HN 0.654 nan 8.270 nan 0.000 0.491 78 D N 0.252 120.725 120.400 0.122 0.000 2.249 78 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 78 D C 0.618 177.073 176.300 0.258 0.000 0.962 78 D CA 0.502 54.619 54.000 0.195 0.000 0.860 78 D CB 0.230 41.167 40.800 0.227 0.000 0.955 78 D HN 0.257 nan 8.370 nan 0.000 0.505 79 M N 1.685 121.373 119.600 0.146 0.000 3.586 79 M HA 0.179 4.659 4.480 -0.000 0.000 0.225 79 M C -0.339 175.913 176.300 -0.080 0.000 1.428 79 M CA 0.345 55.593 55.300 -0.087 0.000 1.613 79 M CB 0.046 32.535 32.600 -0.186 0.000 1.063 79 M HN -0.347 nan 8.290 nan 0.000 0.593 80 R N 1.175 121.657 120.500 -0.030 0.000 2.575 80 R HA 0.537 4.877 4.340 -0.000 0.000 0.293 80 R C -0.709 175.572 176.300 -0.032 0.000 0.983 80 R CA -0.833 55.248 56.100 -0.031 0.000 0.887 80 R CB 2.821 33.119 30.300 -0.004 0.000 1.184 80 R HN 0.463 nan 8.270 nan 0.000 0.445 81 I N 2.488 123.027 120.570 -0.052 0.000 2.692 81 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 81 I C 0.506 176.606 176.117 -0.029 0.000 1.159 81 I CA 0.483 61.754 61.300 -0.048 0.000 1.423 81 I CB 0.944 38.901 38.000 -0.071 0.000 1.380 81 I HN 0.709 nan 8.210 nan 0.000 0.580 82 T N 4.588 119.132 114.554 -0.016 0.000 2.918 82 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 82 T C -1.732 172.957 174.700 -0.019 0.000 1.001 82 T CA -1.629 60.467 62.100 -0.008 0.000 1.041 82 T CB 1.317 70.189 68.868 0.006 0.000 1.028 82 T HN 0.442 nan 8.240 nan 0.000 0.511 83 P HA -0.087 nan 4.420 nan 0.000 0.216 83 P C 1.088 178.378 177.300 -0.016 0.000 1.150 83 P CA 1.099 64.190 63.100 -0.014 0.000 0.837 83 P CB 0.143 31.840 31.700 -0.005 0.000 0.786 84 E N -0.406 119.785 120.200 -0.016 0.000 2.058 84 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 84 E C 2.182 178.772 176.600 -0.016 0.000 0.997 84 E CA 1.835 58.220 56.400 -0.024 0.000 0.801 84 E CB -1.570 28.114 29.700 -0.027 0.000 0.746 84 E HN 0.217 nan 8.360 nan 0.000 0.450 85 T N 0.558 115.108 114.554 -0.006 0.000 2.777 85 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 85 T C 1.854 176.532 174.700 -0.037 0.000 1.040 85 T CA 0.816 62.918 62.100 0.003 0.000 1.141 85 T CB -0.216 68.650 68.868 -0.003 0.000 0.868 85 T HN 0.037 nan 8.240 nan 0.000 0.444 86 L N 0.281 121.465 121.223 -0.064 0.000 2.141 86 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 86 L C 2.751 179.604 176.870 -0.028 0.000 1.094 86 L CA 1.217 55.990 54.840 -0.113 0.000 0.763 86 L CB -0.331 41.673 42.059 -0.092 0.000 0.908 86 L HN 0.125 nan 8.230 nan 0.000 0.437 87 R N -0.380 120.122 120.500 0.003 0.000 2.148 87 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 87 R C 2.231 178.555 176.300 0.041 0.000 1.088 87 R CA 0.811 56.930 56.100 0.031 0.000 0.985 87 R CB -0.256 30.049 30.300 0.008 0.000 0.880 87 R HN 0.294 nan 8.270 nan 0.000 0.451 88 L N 0.663 121.904 121.223 0.031 0.000 2.046 88 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 88 L C 2.490 179.432 176.870 0.121 0.000 1.077 88 L CA 1.236 56.121 54.840 0.075 0.000 0.747 88 L CB -0.363 41.768 42.059 0.121 0.000 0.896 88 L HN 0.179 nan 8.230 nan 0.000 0.432 89 Q N -0.387 119.459 119.800 0.078 0.000 2.167 89 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 89 Q C 2.411 178.575 176.000 0.274 0.000 0.970 89 Q CA 1.511 57.369 55.803 0.091 0.000 0.855 89 Q CB -0.317 28.297 28.738 -0.206 0.000 0.911 89 Q HN 0.548 nan 8.270 nan 0.000 0.438 90 A N 0.533 123.525 122.820 0.287 0.000 1.902 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 90 A C 2.375 180.059 177.584 0.167 0.000 1.181 90 A CA 1.860 54.089 52.037 0.320 0.000 0.623 90 A CB -0.616 18.513 19.000 0.216 0.000 0.818 90 A HN 0.343 nan 8.150 nan 0.000 0.443 91 S N -0.458 115.318 115.700 0.126 0.000 2.368 91 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 91 S C 1.897 176.554 174.600 0.095 0.000 1.029 91 S CA 1.343 59.596 58.200 0.089 0.000 0.988 91 S CB -0.506 62.736 63.200 0.071 0.000 0.838 91 S HN 0.491 nan 8.310 nan 0.000 0.462 92 I N 1.560 122.205 120.570 0.126 0.000 2.252 92 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 92 I C 2.801 178.950 176.117 0.054 0.000 1.102 92 I CA 1.033 62.394 61.300 0.102 0.000 1.385 92 I CB -0.584 37.499 38.000 0.139 0.000 1.064 92 I HN 0.368 nan 8.210 nan 0.000 0.414 93 A N 0.967 123.843 122.820 0.092 0.000 1.883 93 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 93 A C 2.344 179.926 177.584 -0.004 0.000 1.186 93 A CA 2.136 54.192 52.037 0.032 0.000 0.624 93 A CB -0.545 18.465 19.000 0.016 0.000 0.822 93 A HN 0.320 nan 8.150 nan 0.000 0.444 94 K N -0.391 120.019 120.400 0.015 0.000 2.063 94 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 94 K C 1.725 178.327 176.600 0.003 0.000 1.048 94 K CA 1.868 58.156 56.287 0.002 0.000 0.928 94 K CB -0.274 32.235 32.500 0.014 0.000 0.713 94 K HN 0.421 nan 8.250 nan 0.000 0.442 95 D N -0.432 119.978 120.400 0.017 0.000 2.218 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 95 D C 1.128 177.428 176.300 -0.001 0.000 0.976 95 D CA 1.158 55.168 54.000 0.016 0.000 0.853 95 D CB 0.002 40.823 40.800 0.036 0.000 0.939 95 D HN 0.336 nan 8.370 nan 0.000 0.481 96 A N -1.030 121.779 122.820 -0.018 0.000 2.259 96 A HA 0.481 4.801 4.320 -0.000 0.000 0.208 96 A C 1.659 179.224 177.584 -0.033 0.000 1.201 96 A CA 0.765 52.781 52.037 -0.036 0.000 0.824 96 A CB -0.583 18.375 19.000 -0.071 0.000 0.838 96 A HN 0.386 nan 8.150 nan 0.000 0.485 97 G N -0.426 108.359 108.800 -0.025 0.000 2.136 97 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 97 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 97 G C 0.195 175.073 174.900 -0.036 0.000 0.989 97 G CA 0.186 45.270 45.100 -0.025 0.000 0.682 97 G HN 0.579 nan 8.290 nan 0.000 0.522 98 R N 0.304 120.775 120.500 -0.048 0.000 2.587 98 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 98 R C 0.200 176.449 176.300 -0.084 0.000 1.472 98 R CA -0.643 55.414 56.100 -0.071 0.000 1.578 98 R CB 0.561 30.806 30.300 -0.092 0.000 1.130 98 R HN 0.049 nan 8.270 nan 0.000 0.602 99 D N 1.476 121.839 120.400 -0.062 0.000 2.123 99 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 99 D C 1.671 177.923 176.300 -0.080 0.000 0.992 99 D CA 1.290 55.256 54.000 -0.056 0.000 0.833 99 D CB 0.381 41.160 40.800 -0.035 0.000 0.954 99 D HN 0.203 nan 8.370 nan 0.000 0.455 100 R N 0.170 120.618 120.500 -0.087 0.000 2.090 100 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 100 R C 2.271 178.463 176.300 -0.180 0.000 1.110 100 R CA 0.120 56.161 56.100 -0.100 0.000 0.973 100 R CB -1.068 29.190 30.300 -0.071 0.000 0.869 100 R HN 0.236 nan 8.270 nan 0.000 0.440 101 L N 1.279 122.357 121.223 -0.241 0.000 1.989 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 101 L C 2.247 178.748 176.870 -0.614 0.000 1.071 101 L CA 2.190 56.750 54.840 -0.467 0.000 0.749 101 L CB -1.003 40.787 42.059 -0.448 0.000 0.890 101 L HN 0.181 nan 8.230 nan 0.000 0.431 102 A N -0.901 121.714 122.820 -0.342 0.000 1.917 102 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 102 A C 2.350 179.875 177.584 -0.097 0.000 1.182 102 A CA 2.595 54.537 52.037 -0.158 0.000 0.633 102 A CB -0.796 18.178 19.000 -0.043 0.000 0.819 102 A HN 0.592 nan 8.150 nan 0.000 0.448 103 M N 0.488 120.021 119.600 -0.112 0.000 2.132 103 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 103 M C 1.694 177.939 176.300 -0.091 0.000 1.065 103 M CA 2.164 57.422 55.300 -0.071 0.000 1.122 103 M CB -0.897 31.668 32.600 -0.058 0.000 1.365 103 M HN 0.522 nan 8.290 nan 0.000 0.411 104 N N -0.002 118.601 118.700 -0.162 0.000 2.069 104 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 104 N C 1.426 176.944 175.510 0.012 0.000 1.031 104 N CA 1.890 54.853 53.050 -0.144 0.000 0.852 104 N CB -0.472 37.881 38.487 -0.223 0.000 1.018 104 N HN 0.371 nan 8.380 nan 0.000 0.423 105 F N 1.369 121.290 119.950 -0.048 0.000 2.216 105 F HA 0.023 4.550 4.527 0.000 0.000 0.300 105 F C 2.369 178.145 175.800 -0.041 0.000 1.085 105 F CA 0.713 58.690 58.000 -0.038 0.000 1.326 105 F CB -0.726 38.263 39.000 -0.018 0.000 1.027 105 F HN 0.166 nan 8.300 nan 0.000 0.497 106 E N 0.118 120.396 120.200 0.130 0.000 2.106 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 106 E C 2.364 178.974 176.600 0.017 0.000 0.984 106 E CA 0.601 57.037 56.400 0.059 0.000 0.806 106 E CB -0.299 29.419 29.700 0.031 0.000 0.750 106 E HN 0.432 nan 8.360 nan 0.000 0.458 107 R N 0.688 121.176 120.500 -0.020 0.000 2.073 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 107 R C 2.435 178.707 176.300 -0.047 0.000 1.134 107 R CA 1.238 57.295 56.100 -0.072 0.000 0.952 107 R CB -0.433 29.762 30.300 -0.175 0.000 0.850 107 R HN 0.098 nan 8.270 nan 0.000 0.433 108 A N 1.452 124.267 122.820 -0.008 0.000 1.908 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 108 A C 2.415 179.992 177.584 -0.012 0.000 1.181 108 A CA 1.893 53.930 52.037 -0.001 0.000 0.627 108 A CB -0.709 18.324 19.000 0.055 0.000 0.818 108 A HN 0.429 nan 8.150 nan 0.000 0.445 109 A N -0.187 122.636 122.820 0.006 0.000 1.883 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 109 A C 1.905 179.483 177.584 -0.011 0.000 1.186 109 A CA 1.762 53.796 52.037 -0.005 0.000 0.624 109 A CB -0.647 18.358 19.000 0.007 0.000 0.822 109 A HN 0.662 nan 8.150 nan 0.000 0.444 110 E N -0.259 119.934 120.200 -0.011 0.000 2.085 110 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 110 E C 1.793 178.367 176.600 -0.042 0.000 0.994 110 E CA 1.231 57.624 56.400 -0.012 0.000 0.801 110 E CB -0.313 29.382 29.700 -0.009 0.000 0.743 110 E HN 0.634 nan 8.360 nan 0.000 0.453 111 L N 1.056 122.242 121.223 -0.062 0.000 2.478 111 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 111 L C 2.621 179.433 176.870 -0.097 0.000 1.140 111 L CA 1.045 55.825 54.840 -0.101 0.000 0.842 111 L CB -0.642 41.363 42.059 -0.090 0.000 0.953 111 L HN 0.293 nan 8.230 nan 0.000 0.452 112 T N -2.856 111.661 114.554 -0.061 0.000 2.897 112 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 112 T C 1.749 176.422 174.700 -0.044 0.000 1.084 112 T CA 1.027 63.099 62.100 -0.047 0.000 1.123 112 T CB -0.158 68.693 68.868 -0.029 0.000 0.865 112 T HN 0.329 nan 8.240 nan 0.000 0.496 113 A N 0.760 123.550 122.820 -0.049 0.000 2.123 113 A HA 0.479 4.799 4.320 -0.000 0.000 0.214 113 A C 1.052 178.576 177.584 -0.101 0.000 1.152 113 A CA -0.090 51.942 52.037 -0.008 0.000 0.728 113 A CB -0.082 18.966 19.000 0.080 0.000 0.814 113 A HN 0.438 nan 8.150 nan 0.000 0.464 114 V N 2.338 122.084 119.914 -0.281 0.000 2.461 114 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 114 V C -2.320 173.660 176.094 -0.191 0.000 1.047 114 V CA -1.743 60.273 62.300 -0.474 0.000 0.955 114 V CB 0.839 32.335 31.823 -0.546 0.000 0.988 114 V HN 0.211 nan 8.190 nan 0.000 0.471 115 P HA 0.124 nan 4.420 nan 0.000 0.269 115 P C 0.424 177.704 177.300 -0.033 0.000 1.215 115 P CA -0.188 62.897 63.100 -0.026 0.000 0.780 115 P CB 0.645 32.359 31.700 0.025 0.000 0.898 116 D N 0.921 121.310 120.400 -0.017 0.000 2.126 116 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 116 D C 1.184 177.484 176.300 0.001 0.000 1.001 116 D CA 1.626 55.618 54.000 -0.013 0.000 0.841 116 D CB -0.432 40.365 40.800 -0.005 0.000 0.949 116 D HN 0.441 nan 8.370 nan 0.000 0.446 117 D N -0.386 120.021 120.400 0.012 0.000 2.178 117 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 117 D C 2.123 178.441 176.300 0.029 0.000 0.974 117 D CA 0.548 54.562 54.000 0.024 0.000 0.841 117 D CB -0.050 40.767 40.800 0.028 0.000 0.953 117 D HN 0.046 nan 8.370 nan 0.000 0.478 118 R N 0.828 121.340 120.500 0.020 0.000 2.073 118 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 118 R C 2.161 178.465 176.300 0.007 0.000 1.120 118 R CA 0.595 56.707 56.100 0.020 0.000 0.967 118 R CB -0.600 29.708 30.300 0.014 0.000 0.862 118 R HN 0.047 nan 8.270 nan 0.000 0.436 119 I N 0.732 121.291 120.570 -0.018 0.000 2.151 119 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 119 I C 2.137 178.293 176.117 0.065 0.000 1.080 119 I CA 1.541 62.839 61.300 -0.003 0.000 1.339 119 I CB -0.885 37.099 38.000 -0.027 0.000 1.039 119 I HN 0.243 nan 8.210 nan 0.000 0.409 120 L N 0.131 121.395 121.223 0.068 0.000 2.093 120 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 120 L C 2.493 179.438 176.870 0.125 0.000 1.085 120 L CA 1.092 56.006 54.840 0.124 0.000 0.755 120 L CB -0.430 41.683 42.059 0.089 0.000 0.904 120 L HN 0.248 nan 8.230 nan 0.000 0.435 121 E N 0.213 120.459 120.200 0.077 0.000 2.077 121 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 121 E C 2.254 178.889 176.600 0.058 0.000 0.989 121 E CA 1.303 57.737 56.400 0.058 0.000 0.800 121 E CB -0.077 29.652 29.700 0.048 0.000 0.746 121 E HN 0.482 nan 8.360 nan 0.000 0.452 122 I N 0.223 120.836 120.570 0.072 0.000 2.286 122 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 122 I C 2.404 178.585 176.117 0.107 0.000 1.104 122 I CA 0.792 62.136 61.300 0.074 0.000 1.397 122 I CB -0.281 37.760 38.000 0.067 0.000 1.072 122 I HN 0.142 nan 8.210 nan 0.000 0.417 123 Y N 2.556 122.876 120.300 0.032 0.000 2.081 123 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 123 Y C 2.394 178.324 175.900 0.050 0.000 1.163 123 Y CA 1.736 59.863 58.100 0.044 0.000 1.135 123 Y CB -0.645 37.834 38.460 0.031 0.000 0.970 123 Y HN 0.187 nan 8.280 nan 0.000 0.498 124 N N 0.440 119.023 118.700 -0.196 0.000 2.166 124 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 124 N C 1.969 177.372 175.510 -0.179 0.000 1.019 124 N CA 1.379 54.257 53.050 -0.287 0.000 0.856 124 N CB -0.631 37.803 38.487 -0.088 0.000 0.993 124 N HN 0.527 nan 8.380 nan 0.000 0.426 125 A N 0.834 123.609 122.820 -0.075 0.000 2.070 125 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 125 A C 2.160 179.738 177.584 -0.009 0.000 1.159 125 A CA 0.825 52.846 52.037 -0.026 0.000 0.656 125 A CB -0.437 18.564 19.000 0.002 0.000 0.800 125 A HN 0.227 nan 8.150 nan 0.000 0.453 126 L N -1.146 120.058 121.223 -0.031 0.000 2.567 126 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 126 L C 0.998 177.924 176.870 0.093 0.000 1.119 126 L CA -0.176 54.702 54.840 0.063 0.000 0.871 126 L CB -0.075 42.029 42.059 0.075 0.000 1.036 126 L HN 0.274 nan 8.230 nan 0.000 0.459 127 R N 0.454 120.895 120.500 -0.098 0.000 2.637 127 R HA 0.220 4.560 4.340 -0.000 0.000 0.269 127 R C -2.248 173.954 176.300 -0.164 0.000 1.089 127 R CA -1.823 54.184 56.100 -0.155 0.000 1.177 127 R CB -0.263 29.896 30.300 -0.234 0.000 1.091 127 R HN -0.189 nan 8.270 nan 0.000 0.540 128 P HA -0.036 nan 4.420 nan 0.000 0.268 128 P C -1.018 176.056 177.300 -0.377 0.000 1.204 128 P CA 0.291 63.031 63.100 -0.600 0.000 0.768 128 P CB 0.165 31.414 31.700 -0.751 0.000 0.842 129 Y N 0.284 120.544 120.300 -0.065 0.000 4.604 129 Y HA -0.260 4.290 4.550 -0.000 0.000 0.230 129 Y C 1.568 177.462 175.900 -0.011 0.000 1.066 129 Y CA 0.463 58.544 58.100 -0.032 0.000 1.990 129 Y CB -2.128 36.309 38.460 -0.038 0.000 1.619 129 Y HN 0.421 nan 8.280 nan 0.000 0.649 130 R N -0.148 120.395 120.500 0.071 0.000 2.100 130 R HA 0.233 4.573 4.340 -0.000 0.000 0.220 130 R C 0.630 176.963 176.300 0.055 0.000 1.091 130 R CA 0.918 57.049 56.100 0.051 0.000 0.986 130 R CB 0.155 30.458 30.300 0.006 0.000 0.888 130 R HN 0.245 nan 8.270 nan 0.000 0.444 131 S N 0.083 115.824 115.700 0.068 0.000 2.600 131 S HA 0.338 4.808 4.470 -0.000 0.000 0.300 131 S C -0.123 174.519 174.600 0.071 0.000 1.087 131 S CA -0.743 57.493 58.200 0.060 0.000 0.965 131 S CB 2.567 65.797 63.200 0.050 0.000 1.089 131 S HN 0.311 nan 8.310 nan 0.000 0.496 132 T N -0.919 113.665 114.554 0.049 0.000 2.899 132 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 132 T C 1.072 175.791 174.700 0.032 0.000 1.004 132 T CA -0.646 61.481 62.100 0.044 0.000 1.043 132 T CB 0.773 69.660 68.868 0.031 0.000 1.013 132 T HN 0.577 nan 8.240 nan 0.000 0.518 133 K N 0.308 120.726 120.400 0.029 0.000 2.074 133 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 133 K C 1.838 178.436 176.600 -0.004 0.000 1.048 133 K CA 1.888 58.180 56.287 0.008 0.000 0.926 133 K CB -0.137 32.370 32.500 0.011 0.000 0.713 133 K HN 0.689 nan 8.250 nan 0.000 0.444 134 E N 0.571 120.773 120.200 0.005 0.000 2.107 134 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 134 E C 1.745 178.346 176.600 0.002 0.000 0.982 134 E CA 1.187 57.588 56.400 0.002 0.000 0.809 134 E CB 0.028 29.732 29.700 0.007 0.000 0.756 134 E HN 0.374 nan 8.360 nan 0.000 0.459 135 E N 0.254 120.458 120.200 0.006 0.000 2.110 135 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 135 E C 1.996 178.596 176.600 -0.000 0.000 0.988 135 E CA 0.700 57.104 56.400 0.008 0.000 0.804 135 E CB -0.091 29.618 29.700 0.014 0.000 0.745 135 E HN 0.212 nan 8.360 nan 0.000 0.458 136 L N 0.556 121.769 121.223 -0.016 0.000 2.017 136 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 136 L C 2.442 179.293 176.870 -0.033 0.000 1.073 136 L CA 1.009 55.824 54.840 -0.042 0.000 0.745 136 L CB -0.462 41.538 42.059 -0.098 0.000 0.894 136 L HN 0.210 nan 8.230 nan 0.000 0.432 137 L N -0.414 120.792 121.223 -0.028 0.000 2.131 137 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 137 L C 2.862 179.732 176.870 -0.001 0.000 1.092 137 L CA 1.008 55.838 54.840 -0.017 0.000 0.759 137 L CB -0.795 41.255 42.059 -0.015 0.000 0.903 137 L HN 0.238 nan 8.230 nan 0.000 0.435 138 A N 0.454 123.276 122.820 0.003 0.000 1.898 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 138 A C 2.229 179.828 177.584 0.025 0.000 1.181 138 A CA 1.374 53.418 52.037 0.013 0.000 0.620 138 A CB -0.570 18.438 19.000 0.013 0.000 0.819 138 A HN 0.320 nan 8.150 nan 0.000 0.442 139 I N -0.184 120.401 120.570 0.025 0.000 2.226 139 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 139 I C 2.975 179.124 176.117 0.054 0.000 1.100 139 I CA 1.103 62.429 61.300 0.044 0.000 1.374 139 I CB -0.276 37.745 38.000 0.035 0.000 1.057 139 I HN 0.361 nan 8.210 nan 0.000 0.413 140 A N 0.363 123.203 122.820 0.034 0.000 1.877 140 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 140 A C 1.999 179.610 177.584 0.044 0.000 1.186 140 A CA 2.129 54.190 52.037 0.039 0.000 0.620 140 A CB -0.654 18.355 19.000 0.016 0.000 0.822 140 A HN 0.348 nan 8.150 nan 0.000 0.443 141 D N -0.367 120.051 120.400 0.030 0.000 2.123 141 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 141 D C 1.618 177.936 176.300 0.031 0.000 0.992 141 D CA 1.726 55.741 54.000 0.025 0.000 0.833 141 D CB -0.430 40.378 40.800 0.013 0.000 0.954 141 D HN 0.581 nan 8.370 nan 0.000 0.455 142 D N 0.056 120.483 120.400 0.045 0.000 2.097 142 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 142 D C 2.300 178.673 176.300 0.123 0.000 0.989 142 D CA 0.575 54.607 54.000 0.054 0.000 0.827 142 D CB -0.172 40.677 40.800 0.082 0.000 0.966 142 D HN 0.088 nan 8.370 nan 0.000 0.456 143 L N 0.148 121.481 121.223 0.183 0.000 2.013 143 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 143 L C 2.555 179.546 176.870 0.201 0.000 1.073 143 L CA 1.698 56.699 54.840 0.269 0.000 0.753 143 L CB -0.430 41.719 42.059 0.150 0.000 0.890 143 L HN 0.215 nan 8.230 nan 0.000 0.432 144 E N -0.377 119.885 120.200 0.104 0.000 2.016 144 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 144 E C 2.279 178.896 176.600 0.029 0.000 0.985 144 E CA 1.514 57.952 56.400 0.063 0.000 0.802 144 E CB 0.029 29.754 29.700 0.042 0.000 0.762 144 E HN 0.451 nan 8.360 nan 0.000 0.448 145 S N 0.045 115.744 115.700 -0.000 0.000 2.387 145 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 145 S C 2.134 176.674 174.600 -0.099 0.000 1.026 145 S CA 1.070 59.247 58.200 -0.037 0.000 0.972 145 S CB -0.202 62.975 63.200 -0.038 0.000 0.814 145 S HN 0.216 nan 8.310 nan 0.000 0.477 146 R N -0.632 119.755 120.500 -0.188 0.000 2.100 146 R HA 0.130 4.470 4.340 -0.000 0.000 0.220 146 R C 1.027 177.020 176.300 -0.511 0.000 1.091 146 R CA 1.142 56.973 56.100 -0.448 0.000 0.986 146 R CB -0.136 29.699 30.300 -0.775 0.000 0.888 146 R HN 0.559 nan 8.270 nan 0.000 0.444 147 Y N -0.639 119.665 120.300 0.007 0.000 2.453 147 Y HA 0.283 4.833 4.550 -0.000 0.000 0.247 147 Y C -0.044 175.859 175.900 0.005 0.000 1.124 147 Y CA -0.495 57.608 58.100 0.006 0.000 1.243 147 Y CB 0.722 39.187 38.460 0.008 0.000 1.213 147 Y HN -0.019 nan 8.280 nan 0.000 0.523 148 Q N -0.283 119.584 119.800 0.111 0.000 2.480 148 Q HA -0.211 4.129 4.340 -0.000 0.000 0.265 148 Q C 0.378 176.427 176.000 0.081 0.000 1.072 148 Q CA 0.860 56.707 55.803 0.073 0.000 1.018 148 Q CB -1.892 26.876 28.738 0.050 0.000 1.433 148 Q HN 0.444 nan 8.270 nan 0.000 0.513 149 A N 0.930 123.818 122.820 0.114 0.000 3.091 149 A HA 0.308 4.628 4.320 -0.000 0.000 0.264 149 A C 1.309 178.931 177.584 0.063 0.000 1.673 149 A CA 0.272 52.357 52.037 0.080 0.000 1.362 149 A CB -0.179 18.872 19.000 0.084 0.000 1.137 149 A HN 0.426 nan 8.150 nan 0.000 0.617 150 K N 0.707 121.136 120.400 0.049 0.000 2.217 150 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 150 K C 1.044 177.671 176.600 0.045 0.000 1.051 150 K CA 1.285 57.598 56.287 0.044 0.000 0.952 150 K CB -0.211 32.309 32.500 0.033 0.000 0.736 150 K HN 0.528 nan 8.250 nan 0.000 0.453 151 I N 1.171 121.762 120.570 0.036 0.000 2.233 151 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 151 I C 2.207 178.360 176.117 0.060 0.000 1.093 151 I CA 0.639 61.962 61.300 0.039 0.000 1.380 151 I CB -0.375 37.633 38.000 0.013 0.000 1.067 151 I HN 0.302 nan 8.210 nan 0.000 0.413 152 C N 0.986 120.305 119.300 0.032 0.000 2.413 152 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 152 C C 3.197 178.263 174.990 0.127 0.000 1.265 152 C CA 0.937 59.987 59.018 0.053 0.000 1.752 152 C CB -1.284 26.457 27.740 0.002 0.000 1.998 152 C HN 0.594 nan 8.230 nan 0.000 0.489 153 A N 0.570 123.444 122.820 0.091 0.000 1.902 153 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 153 A C 2.384 180.015 177.584 0.078 0.000 1.181 153 A CA 2.026 54.112 52.037 0.081 0.000 0.623 153 A CB -0.888 18.149 19.000 0.063 0.000 0.818 153 A HN 0.570 nan 8.150 nan 0.000 0.443 154 A N -1.307 121.563 122.820 0.084 0.000 1.933 154 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 154 A C 2.029 179.668 177.584 0.092 0.000 1.175 154 A CA 1.586 53.665 52.037 0.071 0.000 0.628 154 A CB -0.710 18.331 19.000 0.069 0.000 0.814 154 A HN 0.625 nan 8.150 nan 0.000 0.444 155 F N 0.693 120.631 119.950 -0.021 0.000 2.095 155 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 155 F C 2.262 178.027 175.800 -0.057 0.000 1.104 155 F CA 2.072 60.055 58.000 -0.029 0.000 1.232 155 F CB -0.232 38.759 39.000 -0.016 0.000 0.987 155 F HN 0.036 nan 8.300 nan 0.000 0.475 156 V N 0.630 120.602 119.914 0.097 0.000 2.427 156 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 156 V C 2.397 178.404 176.094 -0.145 0.000 1.051 156 V CA 2.027 64.292 62.300 -0.058 0.000 1.048 156 V CB -0.682 31.153 31.823 0.019 0.000 0.666 156 V HN 0.266 nan 8.190 nan 0.000 0.456 157 R N -0.068 120.383 120.500 -0.082 0.000 2.092 157 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 157 R C 2.362 178.583 176.300 -0.133 0.000 1.119 157 R CA 1.551 57.596 56.100 -0.091 0.000 0.970 157 R CB -0.294 29.981 30.300 -0.042 0.000 0.864 157 R HN 0.626 nan 8.270 nan 0.000 0.440 158 E N 0.886 120.996 120.200 -0.150 0.000 2.049 158 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 158 E C 1.957 178.411 176.600 -0.245 0.000 1.007 158 E CA 1.504 57.799 56.400 -0.175 0.000 0.809 158 E CB -0.062 29.520 29.700 -0.197 0.000 0.749 158 E HN 0.374 nan 8.360 nan 0.000 0.450 159 A N 1.107 123.686 122.820 -0.402 0.000 1.877 159 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 159 A C 2.425 179.624 177.584 -0.642 0.000 1.186 159 A CA 1.998 53.672 52.037 -0.605 0.000 0.620 159 A CB -0.945 17.523 19.000 -0.887 0.000 0.822 159 A HN 0.441 nan 8.150 nan 0.000 0.443 160 A N -0.898 121.643 122.820 -0.466 0.000 1.892 160 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 160 A C 2.334 179.851 177.584 -0.112 0.000 1.188 160 A CA 2.536 54.408 52.037 -0.275 0.000 0.631 160 A CB -1.456 17.444 19.000 -0.167 0.000 0.822 160 A HN 0.448 nan 8.150 nan 0.000 0.447 161 T N 0.519 115.015 114.554 -0.097 0.000 2.652 161 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 161 T C 1.795 176.498 174.700 0.005 0.000 1.039 161 T CA 1.637 63.714 62.100 -0.037 0.000 1.153 161 T CB -0.426 68.418 68.868 -0.041 0.000 0.863 161 T HN 0.376 nan 8.240 nan 0.000 0.428 162 L N -0.504 120.725 121.223 0.009 0.000 2.201 162 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 162 L C 2.429 179.401 176.870 0.169 0.000 1.105 162 L CA 0.981 55.864 54.840 0.070 0.000 0.775 162 L CB -0.569 41.525 42.059 0.059 0.000 0.913 162 L HN 0.243 nan 8.230 nan 0.000 0.440 163 Y N -0.441 119.818 120.300 -0.069 0.000 2.242 163 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 163 Y C 2.532 178.408 175.900 -0.039 0.000 1.137 163 Y CA 0.356 58.416 58.100 -0.067 0.000 1.181 163 Y CB -0.975 37.438 38.460 -0.079 0.000 0.989 163 Y HN -0.122 nan 8.280 nan 0.000 0.527 164 V N 0.338 120.334 119.914 0.136 0.000 2.233 164 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 164 V C 2.411 178.535 176.094 0.051 0.000 1.050 164 V CA 2.344 64.688 62.300 0.073 0.000 1.010 164 V CB -0.609 31.240 31.823 0.044 0.000 0.637 164 V HN 0.430 nan 8.190 nan 0.000 0.444 165 E N -0.012 120.214 120.200 0.044 0.000 2.085 165 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 165 E C 1.973 178.584 176.600 0.018 0.000 0.994 165 E CA 1.134 57.550 56.400 0.026 0.000 0.801 165 E CB 0.014 29.726 29.700 0.020 0.000 0.743 165 E HN 0.363 nan 8.360 nan 0.000 0.453 166 R N 0.591 121.099 120.500 0.014 0.000 2.359 166 R HA 0.145 4.485 4.340 -0.000 0.000 0.231 166 R C -0.011 176.274 176.300 -0.024 0.000 0.913 166 R CA 0.035 56.125 56.100 -0.017 0.000 1.075 166 R CB 0.022 30.295 30.300 -0.046 0.000 1.087 166 R HN 0.159 nan 8.270 nan 0.000 0.515 167 K N 1.342 121.746 120.400 0.005 0.000 3.585 167 K HA -0.137 4.183 4.320 -0.000 0.000 0.275 167 K C -0.154 176.463 176.600 0.028 0.000 1.026 167 K CA 0.470 56.782 56.287 0.041 0.000 0.800 167 K CB -0.498 32.038 32.500 0.061 0.000 1.401 167 K HN 0.023 nan 8.250 nan 0.000 0.453 168 K N 0.378 120.709 120.400 -0.116 0.000 2.592 168 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 168 K C 0.410 176.856 176.600 -0.257 0.000 1.070 168 K CA -0.053 55.975 56.287 -0.432 0.000 1.062 168 K CB 0.499 32.503 32.500 -0.826 0.000 0.814 168 K HN 0.250 nan 8.250 nan 0.000 0.502 169 L N 0.993 122.247 121.223 0.051 0.000 2.416 169 L HA 0.330 4.670 4.340 -0.000 0.000 0.262 169 L C 0.796 177.784 176.870 0.198 0.000 1.093 169 L CA -0.829 54.089 54.840 0.131 0.000 0.801 169 L CB 0.637 42.769 42.059 0.123 0.000 1.191 169 L HN -0.028 nan 8.230 nan 0.000 0.459 170 K N 0.767 121.256 120.400 0.148 0.000 2.491 170 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 170 K C 0.799 177.457 176.600 0.097 0.000 1.026 170 K CA 1.079 57.446 56.287 0.133 0.000 1.070 170 K CB 0.034 32.583 32.500 0.081 0.000 0.887 170 K HN 0.822 nan 8.250 nan 0.000 0.481 171 G N 3.654 112.491 108.800 0.062 0.000 2.176 171 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 171 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 171 G C 0.165 175.061 174.900 -0.006 0.000 0.986 171 G CA 0.216 45.321 45.100 0.008 0.000 0.643 171 G HN 0.771 nan 8.290 nan 0.000 0.522 172 D N 1.044 121.467 120.400 0.039 0.000 2.349 172 D HA 0.139 4.779 4.640 -0.000 0.000 0.214 172 D C 1.134 177.338 176.300 -0.160 0.000 1.063 172 D CA 0.658 54.685 54.000 0.046 0.000 0.847 172 D CB 0.295 41.227 40.800 0.220 0.000 0.933 172 D HN 0.706 nan 8.370 nan 0.000 0.513 173 D N 0.000 120.064 120.400 -0.559 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.526 54.000 -0.790 0.000 0.868 173 D CB 0.000 39.992 40.800 -1.347 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683