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 2ahm_1_E DATA FIRST_RESID 43 DATA SEQUENCE LKKSLNVAKS EFDRDAAMQR KLEKMADQAM TQMYKQARSE DKRAKVTSAM DATA SEQUENCE QTMLFTMLRK LDNDALNNII NNARDGCVPL NIIPLTTAAK LMVVVPDYGT DATA SEQUENCE YKNTCDGNTF TYASALWEIQ QVVDADSKIV QLSEINMDNS PNLAWPLIVT DATA SEQUENCE ALRAN 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.867 176.870 -0.005 0.000 1.165 43 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 43 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 44 K N 0.016 120.414 120.400 -0.004 0.000 2.603 44 K HA 0.184 4.504 4.320 0.000 0.000 0.202 44 K C 0.535 177.133 176.600 -0.003 0.000 1.279 44 K CA -0.045 56.240 56.287 -0.004 0.000 1.056 44 K CB 1.038 33.537 32.500 -0.003 0.000 1.062 44 K HN 0.146 nan 8.250 nan 0.000 0.606 45 K N 1.447 121.846 120.400 -0.003 0.000 2.444 45 K HA 0.076 4.396 4.320 0.000 0.000 0.193 45 K C 1.447 178.045 176.600 -0.003 0.000 1.024 45 K CA 0.776 57.062 56.287 -0.002 0.000 1.077 45 K CB 0.278 32.778 32.500 -0.001 0.000 0.833 45 K HN 0.087 nan 8.250 nan 0.000 0.517 46 S N -0.970 114.727 115.700 -0.006 0.000 2.591 46 S HA -0.016 4.454 4.470 0.000 0.000 0.235 46 S C 1.712 176.307 174.600 -0.008 0.000 1.074 46 S CA 0.158 58.353 58.200 -0.009 0.000 0.925 46 S CB -0.647 62.545 63.200 -0.012 0.000 0.818 46 S HN 0.163 nan 8.310 nan 0.000 0.535 47 L N 2.797 124.015 121.223 -0.007 0.000 2.123 47 L HA -0.189 4.151 4.340 0.000 0.000 0.217 47 L C 1.955 178.821 176.870 -0.005 0.000 1.081 47 L CA 2.331 57.167 54.840 -0.006 0.000 0.772 47 L CB -0.828 41.228 42.059 -0.005 0.000 0.890 47 L HN 0.462 nan 8.230 nan 0.000 0.437 48 N N -1.026 117.671 118.700 -0.004 0.000 2.511 48 N HA 0.016 4.757 4.740 0.000 0.000 0.190 48 N C 0.568 176.077 175.510 -0.002 0.000 1.037 48 N CA 1.229 54.277 53.050 -0.003 0.000 0.895 48 N CB 0.296 38.782 38.487 -0.002 0.000 1.149 48 N HN 0.170 nan 8.380 nan 0.000 0.437 49 V N 1.686 121.600 119.914 -0.001 0.000 2.525 49 V HA 0.490 4.610 4.120 0.000 0.000 0.326 49 V C 0.888 176.979 176.094 -0.004 0.000 1.477 49 V CA -0.021 62.280 62.300 0.001 0.000 1.579 49 V CB -0.399 31.427 31.823 0.005 0.000 1.489 49 V HN 0.331 nan 8.190 nan 0.000 0.541 50 A N 1.499 124.315 122.820 -0.007 0.000 2.930 50 A HA 0.356 4.676 4.320 0.000 0.000 0.213 50 A C 0.870 178.444 177.584 -0.017 0.000 2.276 50 A CA -0.338 51.691 52.037 -0.015 0.000 1.182 50 A CB -0.290 18.701 19.000 -0.015 0.000 1.301 50 A HN 0.537 nan 8.150 nan 0.000 0.481 51 K N 1.238 121.629 120.400 -0.015 0.000 3.097 51 K HA -0.003 4.317 4.320 0.000 0.000 0.267 51 K C 0.093 176.684 176.600 -0.015 0.000 1.030 51 K CA 0.785 57.064 56.287 -0.014 0.000 1.087 51 K CB -1.205 31.291 32.500 -0.006 0.000 1.217 51 K HN 1.016 nan 8.250 nan 0.000 0.483 52 S N 1.354 117.037 115.700 -0.030 0.000 3.278 52 S HA -0.181 4.289 4.470 0.000 0.000 0.857 52 S C -0.563 174.005 174.600 -0.054 0.000 1.108 52 S CA 0.951 59.127 58.200 -0.041 0.000 1.109 52 S CB 0.012 63.209 63.200 -0.005 0.000 0.774 52 S HN 0.741 nan 8.310 nan 0.000 0.261 53 E N 3.507 123.624 120.200 -0.139 0.000 2.413 53 E HA 0.862 5.212 4.350 0.000 0.000 0.277 53 E C -0.559 175.837 176.600 -0.341 0.000 0.958 53 E CA -0.859 55.452 56.400 -0.148 0.000 0.779 53 E CB 1.224 30.849 29.700 -0.126 0.000 1.278 53 E HN 0.542 nan 8.360 nan 0.000 0.456 54 F N -0.728 119.221 119.950 -0.001 0.000 4.179 54 F HA 0.108 4.635 4.527 0.000 0.000 0.331 54 F C 0.188 175.988 175.800 -0.001 0.000 1.020 54 F CA -0.601 57.398 58.000 -0.001 0.000 0.825 54 F CB 0.638 39.637 39.000 -0.001 0.000 1.815 54 F HN 0.419 nan 8.300 nan 0.000 0.499 55 D N 0.292 120.863 120.400 0.286 0.000 2.397 55 D HA 0.075 4.715 4.640 0.000 0.000 0.262 55 D C 1.312 177.664 176.300 0.087 0.000 1.323 55 D CA 0.385 54.464 54.000 0.131 0.000 0.999 55 D CB -0.379 40.474 40.800 0.088 0.000 0.971 55 D HN 0.078 nan 8.370 nan 0.000 0.338 56 R N 0.832 121.364 120.500 0.054 0.000 2.369 56 R HA 0.008 4.348 4.340 0.000 0.000 0.200 56 R C 0.439 176.764 176.300 0.040 0.000 1.046 56 R CA 0.179 56.298 56.100 0.032 0.000 1.057 56 R CB -0.775 29.529 30.300 0.007 0.000 0.888 56 R HN 0.192 nan 8.270 nan 0.000 0.474 57 D N -1.172 119.275 120.400 0.079 0.000 2.324 57 D HA 0.125 4.765 4.640 0.000 0.000 0.235 57 D C 0.916 177.257 176.300 0.069 0.000 1.095 57 D CA 0.529 54.584 54.000 0.093 0.000 0.871 57 D CB 0.426 41.341 40.800 0.192 0.000 0.906 57 D HN 0.256 nan 8.370 nan 0.000 0.522 58 A N -0.606 122.245 122.820 0.052 0.000 2.009 58 A HA 0.468 4.788 4.320 0.000 0.000 0.197 58 A C 2.043 179.642 177.584 0.024 0.000 1.471 58 A CA 0.583 52.642 52.037 0.036 0.000 0.973 58 A CB -0.301 18.719 19.000 0.034 0.000 1.020 58 A HN 0.157 nan 8.150 nan 0.000 0.476 59 A N -0.399 122.435 122.820 0.023 0.000 2.019 59 A HA -0.077 4.243 4.320 0.000 0.000 0.219 59 A C 2.067 179.658 177.584 0.013 0.000 1.164 59 A CA 2.171 54.217 52.037 0.015 0.000 0.644 59 A CB -0.494 18.513 19.000 0.012 0.000 0.805 59 A HN 0.552 nan 8.150 nan 0.000 0.449 60 M N -0.284 119.325 119.600 0.016 0.000 2.099 60 M HA -0.132 4.348 4.480 0.000 0.000 0.262 60 M C 2.167 178.474 176.300 0.012 0.000 1.067 60 M CA 2.326 57.634 55.300 0.013 0.000 1.124 60 M CB -0.709 31.901 32.600 0.017 0.000 1.353 60 M HN 0.558 nan 8.290 nan 0.000 0.410 61 Q N -0.340 119.469 119.800 0.016 0.000 2.084 61 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 61 Q C 2.123 178.127 176.000 0.008 0.000 0.978 61 Q CA 1.737 57.547 55.803 0.012 0.000 0.844 61 Q CB -0.114 28.632 28.738 0.014 0.000 0.898 61 Q HN 0.548 nan 8.270 nan 0.000 0.426 62 R N 0.263 120.768 120.500 0.009 0.000 2.120 62 R HA -0.118 4.222 4.340 0.000 0.000 0.234 62 R C 2.375 178.678 176.300 0.004 0.000 1.123 62 R CA 1.335 57.439 56.100 0.006 0.000 0.975 62 R CB -0.161 30.143 30.300 0.007 0.000 0.866 62 R HN 0.220 nan 8.270 nan 0.000 0.446 63 K N 1.309 121.712 120.400 0.005 0.000 2.001 63 K HA -0.123 4.197 4.320 0.000 0.000 0.208 63 K C 2.069 178.670 176.600 0.002 0.000 1.048 63 K CA 1.126 57.415 56.287 0.004 0.000 0.932 63 K CB -0.083 32.419 32.500 0.004 0.000 0.715 63 K HN 0.058 nan 8.250 nan 0.000 0.437 64 L N 1.213 122.438 121.223 0.003 0.000 1.990 64 L HA -0.240 4.100 4.340 0.000 0.000 0.213 64 L C 2.435 179.304 176.870 -0.001 0.000 1.072 64 L CA 1.774 56.615 54.840 0.001 0.000 0.755 64 L CB -0.498 41.562 42.059 0.002 0.000 0.889 64 L HN 0.321 nan 8.230 nan 0.000 0.432 65 E N 0.027 120.226 120.200 -0.001 0.000 2.058 65 E HA -0.309 4.041 4.350 0.000 0.000 0.194 65 E C 2.150 178.747 176.600 -0.005 0.000 0.997 65 E CA 1.520 57.917 56.400 -0.004 0.000 0.801 65 E CB -0.188 29.510 29.700 -0.003 0.000 0.746 65 E HN 0.378 nan 8.360 nan 0.000 0.450 66 K N 0.265 120.663 120.400 -0.002 0.000 2.057 66 K HA -0.162 4.158 4.320 0.000 0.000 0.207 66 K C 2.103 178.701 176.600 -0.003 0.000 1.049 66 K CA 1.254 57.539 56.287 -0.002 0.000 0.931 66 K CB 0.095 32.595 32.500 0.000 0.000 0.714 66 K HN 0.016 nan 8.250 nan 0.000 0.440 67 M N 0.337 119.936 119.600 -0.002 0.000 2.200 67 M HA -0.001 4.479 4.480 0.000 0.000 0.265 67 M C 2.311 178.608 176.300 -0.005 0.000 1.066 67 M CA 1.357 56.656 55.300 -0.002 0.000 1.127 67 M CB -0.983 31.617 32.600 -0.000 0.000 1.379 67 M HN 0.279 nan 8.290 nan 0.000 0.420 68 A N 0.003 122.819 122.820 -0.007 0.000 1.930 68 A HA -0.165 4.155 4.320 0.000 0.000 0.217 68 A C 1.909 179.482 177.584 -0.018 0.000 1.175 68 A CA 1.883 53.913 52.037 -0.012 0.000 0.627 68 A CB -0.662 18.331 19.000 -0.013 0.000 0.815 68 A HN 0.362 nan 8.150 nan 0.000 0.443 69 D N -1.118 119.271 120.400 -0.017 0.000 2.183 69 D HA -0.113 4.527 4.640 0.000 0.000 0.203 69 D C 2.061 178.351 176.300 -0.016 0.000 0.969 69 D CA 1.248 55.235 54.000 -0.023 0.000 0.842 69 D CB -0.207 40.583 40.800 -0.018 0.000 0.957 69 D HN 0.675 nan 8.370 nan 0.000 0.484 70 Q N 0.019 119.814 119.800 -0.007 0.000 2.083 70 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 70 Q C 1.990 177.991 176.000 0.003 0.000 0.969 70 Q CA 1.276 57.080 55.803 0.001 0.000 0.838 70 Q CB 0.010 28.750 28.738 0.003 0.000 0.900 70 Q HN 0.189 nan 8.270 nan 0.000 0.436 71 A N 0.754 123.573 122.820 -0.002 0.000 1.902 71 A HA -0.187 4.133 4.320 0.000 0.000 0.217 71 A C 2.049 179.632 177.584 -0.002 0.000 1.181 71 A CA 1.623 53.660 52.037 0.000 0.000 0.623 71 A CB -0.526 18.472 19.000 -0.003 0.000 0.818 71 A HN 0.465 nan 8.150 nan 0.000 0.443 72 M N -0.212 119.375 119.600 -0.022 0.000 2.229 72 M HA -0.097 4.383 4.480 0.000 0.000 0.264 72 M C 2.085 178.363 176.300 -0.038 0.000 1.063 72 M CA 1.800 57.069 55.300 -0.050 0.000 1.114 72 M CB -0.429 32.115 32.600 -0.094 0.000 1.387 72 M HN 0.676 nan 8.290 nan 0.000 0.420 73 T N -2.983 111.567 114.554 -0.007 0.000 3.065 73 T HA 0.066 4.416 4.350 0.000 0.000 0.252 73 T C 1.503 176.249 174.700 0.076 0.000 1.099 73 T CA 0.090 62.215 62.100 0.042 0.000 1.063 73 T CB -0.049 68.836 68.868 0.029 0.000 0.948 73 T HN 0.354 nan 8.240 nan 0.000 0.506 74 Q N 1.083 120.915 119.800 0.052 0.000 2.029 74 Q HA -0.003 4.337 4.340 0.000 0.000 0.209 74 Q C 1.166 177.204 176.000 0.063 0.000 0.999 74 Q CA 1.509 57.341 55.803 0.048 0.000 0.857 74 Q CB -0.310 28.448 28.738 0.034 0.000 0.926 74 Q HN 0.543 nan 8.270 nan 0.000 0.415 75 M N -0.116 119.534 119.600 0.082 0.000 3.109 75 M HA 0.228 4.708 4.480 0.000 0.000 0.274 75 M C -1.183 175.196 176.300 0.132 0.000 1.171 75 M CA -0.376 54.972 55.300 0.079 0.000 0.856 75 M CB 0.679 33.313 32.600 0.056 0.000 1.335 75 M HN 0.065 nan 8.290 nan 0.000 0.531 76 Y N 1.617 121.918 120.300 0.002 0.000 2.376 76 Y HA 0.339 4.889 4.550 0.000 0.000 0.325 76 Y C 0.262 176.163 175.900 0.002 0.000 1.199 76 Y CA -0.916 57.185 58.100 0.002 0.000 1.206 76 Y CB 0.942 39.404 38.460 0.002 0.000 1.229 76 Y HN 0.200 nan 8.280 nan 0.000 0.480 77 K N 4.097 123.878 120.400 -1.032 0.000 2.464 77 K HA -0.190 4.130 4.320 0.000 0.000 0.265 77 K C 0.458 176.852 176.600 -0.344 0.000 1.055 77 K CA 0.970 56.843 56.287 -0.690 0.000 1.161 77 K CB 0.190 32.160 32.500 -0.885 0.000 0.804 77 K HN 0.789 nan 8.250 nan 0.000 0.486 78 Q N 1.254 120.945 119.800 -0.183 0.000 2.396 78 Q HA 0.080 4.420 4.340 0.000 0.000 0.220 78 Q C 0.622 176.579 176.000 -0.071 0.000 0.900 78 Q CA -0.004 55.745 55.803 -0.090 0.000 0.925 78 Q CB 0.554 29.259 28.738 -0.055 0.000 1.065 78 Q HN 0.720 nan 8.270 nan 0.000 0.535 79 A N 2.414 125.184 122.820 -0.085 0.000 2.409 79 A HA 0.227 4.547 4.320 0.000 0.000 0.246 79 A C 0.218 177.773 177.584 -0.048 0.000 1.099 79 A CA -0.251 51.751 52.037 -0.058 0.000 0.789 79 A CB 0.172 19.137 19.000 -0.059 0.000 1.053 79 A HN 0.318 nan 8.150 nan 0.000 0.503 80 R N -0.038 120.444 120.500 -0.029 0.000 2.540 80 R HA 0.566 4.906 4.340 0.000 0.000 0.287 80 R C -0.322 175.969 176.300 -0.015 0.000 0.980 80 R CA -0.120 55.970 56.100 -0.017 0.000 0.966 80 R CB 1.098 31.393 30.300 -0.008 0.000 1.106 80 R HN 0.462 nan 8.270 nan 0.000 0.480 81 S N 1.366 117.063 115.700 -0.006 0.000 2.423 81 S HA 0.021 4.491 4.470 0.000 0.000 0.302 81 S C 0.665 175.265 174.600 -0.001 0.000 1.143 81 S CA -0.443 57.755 58.200 -0.003 0.000 1.080 81 S CB 0.226 63.429 63.200 0.006 0.000 1.081 81 S HN 0.769 nan 8.310 nan 0.000 0.522 82 E N 3.294 123.492 120.200 -0.004 0.000 2.160 82 E HA -0.196 4.154 4.350 0.000 0.000 0.195 82 E C 0.925 177.525 176.600 0.001 0.000 0.991 82 E CA 1.720 58.119 56.400 -0.002 0.000 0.810 82 E CB -0.046 29.651 29.700 -0.004 0.000 0.742 82 E HN 0.736 nan 8.360 nan 0.000 0.466 83 D N 0.782 121.183 120.400 0.001 0.000 2.097 83 D HA -0.172 4.468 4.640 0.000 0.000 0.195 83 D C 1.808 178.111 176.300 0.005 0.000 0.989 83 D CA 1.187 55.189 54.000 0.003 0.000 0.827 83 D CB -0.065 40.738 40.800 0.004 0.000 0.966 83 D HN 0.032 nan 8.370 nan 0.000 0.456 84 K N 0.124 120.528 120.400 0.006 0.000 2.031 84 K HA -0.066 4.254 4.320 0.000 0.000 0.205 84 K C 2.003 178.608 176.600 0.008 0.000 1.049 84 K CA 0.660 56.952 56.287 0.008 0.000 0.939 84 K CB 0.179 32.685 32.500 0.011 0.000 0.717 84 K HN -0.166 nan 8.250 nan 0.000 0.438 85 R N 0.481 120.985 120.500 0.007 0.000 2.139 85 R HA -0.104 4.236 4.340 0.000 0.000 0.243 85 R C 2.050 178.355 176.300 0.007 0.000 1.145 85 R CA 1.561 57.665 56.100 0.007 0.000 0.976 85 R CB -0.837 29.466 30.300 0.006 0.000 0.866 85 R HN 0.351 nan 8.270 nan 0.000 0.449 86 A N 0.617 123.440 122.820 0.005 0.000 1.930 86 A HA -0.137 4.183 4.320 0.000 0.000 0.217 86 A C 1.802 179.389 177.584 0.005 0.000 1.175 86 A CA 1.359 53.398 52.037 0.004 0.000 0.627 86 A CB -0.243 18.758 19.000 0.001 0.000 0.815 86 A HN 0.239 nan 8.150 nan 0.000 0.443 87 K N -0.414 119.989 120.400 0.006 0.000 2.148 87 K HA -0.006 4.314 4.320 0.000 0.000 0.204 87 K C 1.788 178.394 176.600 0.010 0.000 1.050 87 K CA 1.153 57.443 56.287 0.007 0.000 0.942 87 K CB -0.201 32.303 32.500 0.007 0.000 0.724 87 K HN 0.309 nan 8.250 nan 0.000 0.446 88 V N 1.054 120.975 119.914 0.011 0.000 2.379 88 V HA -0.206 3.914 4.120 0.000 0.000 0.245 88 V C 2.101 178.206 176.094 0.018 0.000 1.044 88 V CA 1.910 64.219 62.300 0.014 0.000 1.036 88 V CB -0.439 31.392 31.823 0.014 0.000 0.664 88 V HN 0.352 nan 8.190 nan 0.000 0.453 89 T N -0.606 113.958 114.554 0.017 0.000 2.684 89 T HA -0.235 4.115 4.350 0.000 0.000 0.267 89 T C 2.159 176.873 174.700 0.023 0.000 1.036 89 T CA 2.048 64.161 62.100 0.021 0.000 1.148 89 T CB -0.349 68.529 68.868 0.017 0.000 0.863 89 T HN 0.486 nan 8.240 nan 0.000 0.436 90 S N 0.794 116.502 115.700 0.014 0.000 2.370 90 S HA -0.114 4.356 4.470 0.000 0.000 0.226 90 S C 2.368 176.980 174.600 0.020 0.000 1.033 90 S CA 1.435 59.641 58.200 0.009 0.000 1.011 90 S CB -0.540 62.660 63.200 0.000 0.000 0.852 90 S HN 0.527 nan 8.310 nan 0.000 0.457 91 A N 1.212 124.045 122.820 0.021 0.000 1.933 91 A HA 0.007 4.327 4.320 0.000 0.000 0.218 91 A C 2.251 179.858 177.584 0.038 0.000 1.175 91 A CA 1.587 53.639 52.037 0.026 0.000 0.628 91 A CB -0.588 18.424 19.000 0.020 0.000 0.814 91 A HN 0.643 nan 8.150 nan 0.000 0.444 92 M N -1.341 118.283 119.600 0.041 0.000 2.200 92 M HA -0.169 4.311 4.480 0.000 0.000 0.265 92 M C 2.402 178.751 176.300 0.083 0.000 1.066 92 M CA 1.451 56.781 55.300 0.050 0.000 1.127 92 M CB -0.348 32.277 32.600 0.043 0.000 1.379 92 M HN 0.476 nan 8.290 nan 0.000 0.420 93 Q N -0.506 119.352 119.800 0.097 0.000 2.123 93 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 93 Q C 1.976 178.108 176.000 0.218 0.000 0.966 93 Q CA 1.698 57.607 55.803 0.178 0.000 0.845 93 Q CB -0.022 28.783 28.738 0.112 0.000 0.907 93 Q HN 0.474 nan 8.270 nan 0.000 0.439 94 T N 1.087 115.709 114.554 0.113 0.000 2.746 94 T HA -0.187 4.163 4.350 0.000 0.000 0.267 94 T C 1.675 176.446 174.700 0.119 0.000 1.039 94 T CA 1.279 63.439 62.100 0.101 0.000 1.142 94 T CB -0.175 68.723 68.868 0.049 0.000 0.866 94 T HN 0.316 nan 8.240 nan 0.000 0.444 95 M N 0.589 120.242 119.600 0.088 0.000 2.086 95 M HA -0.084 4.396 4.480 0.000 0.000 0.261 95 M C 2.225 178.564 176.300 0.065 0.000 1.067 95 M CA 1.581 56.919 55.300 0.063 0.000 1.116 95 M CB -0.283 32.343 32.600 0.043 0.000 1.348 95 M HN 0.248 nan 8.290 nan 0.000 0.407 96 L N 0.425 121.699 121.223 0.086 0.000 1.994 96 L HA -0.153 4.187 4.340 0.000 0.000 0.208 96 L C 1.846 178.684 176.870 -0.054 0.000 1.071 96 L CA 2.068 56.918 54.840 0.017 0.000 0.745 96 L CB -0.976 41.100 42.059 0.028 0.000 0.892 96 L HN 0.285 nan 8.230 nan 0.000 0.431 97 F N -0.475 119.476 119.950 0.001 0.000 2.293 97 F HA -0.125 4.402 4.527 0.000 0.000 0.300 97 F C 2.399 178.198 175.800 -0.001 0.000 1.086 97 F CA 1.511 59.511 58.000 -0.000 0.000 1.375 97 F CB -1.139 37.862 39.000 0.001 0.000 1.045 97 F HN 0.055 nan 8.300 nan 0.000 0.516 98 T N 0.104 114.741 114.554 0.138 0.000 2.708 98 T HA -0.219 4.131 4.350 0.000 0.000 0.266 98 T C 2.113 176.828 174.700 0.025 0.000 1.037 98 T CA 1.495 63.639 62.100 0.074 0.000 1.146 98 T CB -0.272 68.630 68.868 0.057 0.000 0.865 98 T HN 0.176 nan 8.240 nan 0.000 0.435 99 M N 0.440 120.040 119.600 0.000 0.000 2.086 99 M HA -0.006 4.474 4.480 0.000 0.000 0.261 99 M C 2.272 178.537 176.300 -0.057 0.000 1.067 99 M CA 1.561 56.844 55.300 -0.029 0.000 1.116 99 M CB -0.637 31.940 32.600 -0.038 0.000 1.348 99 M HN 0.173 nan 8.290 nan 0.000 0.407 100 L N -0.455 120.702 121.223 -0.111 0.000 2.042 100 L HA -0.237 4.103 4.340 0.000 0.000 0.210 100 L C 2.774 179.601 176.870 -0.072 0.000 1.076 100 L CA 1.342 56.096 54.840 -0.143 0.000 0.749 100 L CB -0.718 41.158 42.059 -0.305 0.000 0.893 100 L HN 0.349 nan 8.230 nan 0.000 0.432 101 R N 0.436 120.919 120.500 -0.028 0.000 2.073 101 R HA -0.199 4.141 4.340 0.000 0.000 0.234 101 R C 2.413 178.710 176.300 -0.006 0.000 1.134 101 R CA 1.440 57.543 56.100 0.005 0.000 0.952 101 R CB -0.163 30.160 30.300 0.038 0.000 0.850 101 R HN 0.136 nan 8.270 nan 0.000 0.433 102 K N 1.021 121.416 120.400 -0.008 0.000 2.103 102 K HA -0.143 4.177 4.320 0.000 0.000 0.207 102 K C 2.162 178.751 176.600 -0.017 0.000 1.048 102 K CA 1.354 57.635 56.287 -0.009 0.000 0.930 102 K CB -0.295 32.200 32.500 -0.008 0.000 0.716 102 K HN 0.301 nan 8.250 nan 0.000 0.444 103 L N 0.219 121.426 121.223 -0.028 0.000 2.083 103 L HA -0.182 4.158 4.340 0.000 0.000 0.209 103 L C 0.486 177.339 176.870 -0.028 0.000 1.083 103 L CA 1.003 55.824 54.840 -0.031 0.000 0.752 103 L CB -0.537 41.496 42.059 -0.045 0.000 0.899 103 L HN 0.305 nan 8.230 nan 0.000 0.433 104 D N 1.128 121.512 120.400 -0.027 0.000 2.735 104 D HA -0.237 4.403 4.640 0.000 0.000 0.235 104 D C 0.070 176.354 176.300 -0.027 0.000 1.175 104 D CA 0.341 54.328 54.000 -0.022 0.000 0.683 104 D CB -0.859 39.932 40.800 -0.015 0.000 1.008 104 D HN 0.365 nan 8.370 nan 0.000 0.416 105 N N 0.820 119.499 118.700 -0.035 0.000 2.438 105 N HA 0.066 4.806 4.740 0.000 0.000 0.282 105 N C 0.666 176.151 175.510 -0.042 0.000 1.037 105 N CA -0.500 52.528 53.050 -0.037 0.000 0.942 105 N CB 1.152 39.613 38.487 -0.042 0.000 1.136 105 N HN -0.015 nan 8.380 nan 0.000 0.481 106 D N 3.366 123.743 120.400 -0.039 0.000 2.116 106 D HA -0.179 4.461 4.640 0.000 0.000 0.193 106 D C 1.582 177.845 176.300 -0.062 0.000 0.998 106 D CA 1.533 55.506 54.000 -0.044 0.000 0.836 106 D CB -0.179 40.597 40.800 -0.040 0.000 0.951 106 D HN 0.730 nan 8.370 nan 0.000 0.449 107 A N 0.752 123.533 122.820 -0.066 0.000 1.877 107 A HA -0.117 4.203 4.320 0.000 0.000 0.216 107 A C 2.485 180.004 177.584 -0.110 0.000 1.186 107 A CA 0.937 52.920 52.037 -0.090 0.000 0.620 107 A CB -0.783 18.176 19.000 -0.069 0.000 0.822 107 A HN 0.200 nan 8.150 nan 0.000 0.443 108 L N -0.364 120.809 121.223 -0.084 0.000 2.046 108 L HA -0.200 4.140 4.340 0.000 0.000 0.208 108 L C 2.320 179.146 176.870 -0.074 0.000 1.077 108 L CA 1.266 56.055 54.840 -0.086 0.000 0.747 108 L CB -0.763 41.247 42.059 -0.082 0.000 0.896 108 L HN 0.335 nan 8.230 nan 0.000 0.432 109 N N 0.199 118.864 118.700 -0.058 0.000 2.120 109 N HA -0.220 4.520 4.740 0.000 0.000 0.188 109 N C 1.654 177.140 175.510 -0.040 0.000 1.024 109 N CA 1.269 54.299 53.050 -0.034 0.000 0.852 109 N CB -0.618 37.853 38.487 -0.026 0.000 1.003 109 N HN 0.374 nan 8.380 nan 0.000 0.424 110 N N 1.548 120.202 118.700 -0.077 0.000 2.084 110 N HA -0.135 4.605 4.740 0.000 0.000 0.190 110 N C 1.790 177.226 175.510 -0.123 0.000 1.030 110 N CA 1.419 54.408 53.050 -0.101 0.000 0.849 110 N CB 0.040 38.436 38.487 -0.151 0.000 1.012 110 N HN 0.399 nan 8.380 nan 0.000 0.423 111 I N -1.766 118.685 120.570 -0.198 0.000 2.676 111 I HA -0.101 4.069 4.170 0.000 0.000 0.259 111 I C 1.833 177.957 176.117 0.013 0.000 1.194 111 I CA 0.590 61.788 61.300 -0.171 0.000 1.473 111 I CB -0.170 37.675 38.000 -0.259 0.000 1.096 111 I HN -0.038 nan 8.210 nan 0.000 0.443 112 I N 2.453 123.034 120.570 0.018 0.000 2.193 112 I HA -0.195 3.975 4.170 0.000 0.000 0.240 112 I C 2.192 178.364 176.117 0.091 0.000 1.084 112 I CA 1.689 63.045 61.300 0.094 0.000 1.365 112 I CB -1.687 36.381 38.000 0.113 0.000 1.064 112 I HN 0.391 nan 8.210 nan 0.000 0.410 113 N N 0.944 119.678 118.700 0.057 0.000 2.120 113 N HA -0.191 4.549 4.740 0.000 0.000 0.188 113 N C 1.556 177.105 175.510 0.065 0.000 1.024 113 N CA 1.367 54.447 53.050 0.051 0.000 0.852 113 N CB -0.210 38.294 38.487 0.029 0.000 1.003 113 N HN 0.414 nan 8.380 nan 0.000 0.424 114 N N 0.343 119.095 118.700 0.087 0.000 2.223 114 N HA -0.077 4.663 4.740 0.000 0.000 0.185 114 N C 1.693 177.281 175.510 0.130 0.000 1.016 114 N CA 0.851 53.982 53.050 0.136 0.000 0.863 114 N CB -0.006 38.639 38.487 0.264 0.000 0.983 114 N HN 0.234 nan 8.380 nan 0.000 0.429 115 A N 1.141 124.038 122.820 0.128 0.000 1.930 115 A HA -0.063 4.257 4.320 0.000 0.000 0.217 115 A C 1.994 179.622 177.584 0.073 0.000 1.175 115 A CA 0.988 53.092 52.037 0.110 0.000 0.627 115 A CB -0.189 18.884 19.000 0.122 0.000 0.815 115 A HN 0.193 nan 8.150 nan 0.000 0.443 116 R N -0.211 120.327 120.500 0.063 0.000 2.237 116 R HA -0.064 4.276 4.340 0.000 0.000 0.219 116 R C 0.284 176.601 176.300 0.028 0.000 1.080 116 R CA 1.171 57.292 56.100 0.035 0.000 0.995 116 R CB -0.160 30.157 30.300 0.028 0.000 0.875 116 R HN 0.473 nan 8.270 nan 0.000 0.462 117 D N -0.912 119.513 120.400 0.041 0.000 2.349 117 D HA 0.095 4.735 4.640 0.000 0.000 0.214 117 D C 1.073 177.394 176.300 0.035 0.000 1.063 117 D CA 0.600 54.619 54.000 0.032 0.000 0.847 117 D CB 0.989 41.810 40.800 0.036 0.000 0.933 117 D HN 0.390 nan 8.370 nan 0.000 0.513 118 G N 0.977 109.803 108.800 0.043 0.000 2.195 118 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 118 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 118 G C 0.569 175.502 174.900 0.055 0.000 0.984 118 G CA 0.111 45.237 45.100 0.043 0.000 0.633 118 G HN 0.444 nan 8.290 nan 0.000 0.525 119 C N 2.525 121.868 119.300 0.073 0.000 2.322 119 C HA 0.704 5.164 4.460 0.000 0.000 0.343 119 C C 0.929 175.971 174.990 0.087 0.000 1.190 119 C CA -0.075 58.987 59.018 0.074 0.000 1.704 119 C CB -1.037 26.771 27.740 0.113 0.000 2.293 119 C HN 1.242 nan 8.230 nan 0.000 0.523 120 V N 5.168 125.106 119.914 0.040 0.000 2.914 120 V HA 0.834 4.954 4.120 0.000 0.000 0.314 120 V C -2.650 173.442 176.094 -0.003 0.000 1.084 120 V CA -2.068 60.267 62.300 0.059 0.000 0.963 120 V CB 1.982 33.839 31.823 0.055 0.000 1.025 120 V HN 0.695 nan 8.190 nan 0.000 0.432 121 P HA 0.408 nan 4.420 nan 0.000 0.279 121 P C 0.095 177.389 177.300 -0.010 0.000 1.239 121 P CA -0.302 62.792 63.100 -0.011 0.000 0.789 121 P CB 1.971 33.721 31.700 0.084 0.000 0.933 122 L N 1.035 122.235 121.223 -0.039 0.000 2.556 122 L HA 0.152 4.492 4.340 0.000 0.000 0.226 122 L C 1.138 178.003 176.870 -0.009 0.000 1.089 122 L CA 0.315 55.141 54.840 -0.024 0.000 0.864 122 L CB -0.278 41.756 42.059 -0.041 0.000 1.067 122 L HN 0.517 nan 8.230 nan 0.000 0.477 123 N N -0.689 118.007 118.700 -0.006 0.000 2.697 123 N HA 0.303 5.043 4.740 0.000 0.000 0.272 123 N C -0.813 174.716 175.510 0.032 0.000 1.381 123 N CA -0.742 52.315 53.050 0.012 0.000 0.797 123 N CB 1.720 40.214 38.487 0.011 0.000 1.523 123 N HN -0.288 nan 8.380 nan 0.000 0.518 124 I N 0.850 121.447 120.570 0.045 0.000 2.618 124 I HA 0.090 4.260 4.170 0.000 0.000 0.284 124 I C 0.728 176.899 176.117 0.090 0.000 1.146 124 I CA -0.113 61.224 61.300 0.062 0.000 1.425 124 I CB -0.120 37.915 38.000 0.058 0.000 1.383 124 I HN 0.404 nan 8.210 nan 0.000 0.562 125 I N 9.008 129.646 120.570 0.114 0.000 2.662 125 I HA 0.061 4.231 4.170 0.000 0.000 0.285 125 I C -1.690 174.560 176.117 0.221 0.000 1.161 125 I CA -1.198 60.210 61.300 0.180 0.000 1.415 125 I CB -0.243 37.881 38.000 0.207 0.000 1.385 125 I HN 0.448 nan 8.210 nan 0.000 0.552 126 P HA 0.232 nan 4.420 nan 0.000 0.279 126 P C -0.042 177.398 177.300 0.233 0.000 1.252 126 P CA -0.391 62.858 63.100 0.248 0.000 0.811 126 P CB 1.676 33.528 31.700 0.254 0.000 1.035 127 L N -0.190 121.100 121.223 0.112 0.000 2.731 127 L HA 0.158 4.498 4.340 0.000 0.000 0.240 127 L C 1.294 178.159 176.870 -0.008 0.000 1.120 127 L CA 0.127 54.994 54.840 0.045 0.000 0.913 127 L CB -0.034 42.047 42.059 0.036 0.000 1.213 127 L HN 0.431 nan 8.230 nan 0.000 0.515 128 T N -2.593 111.965 114.554 0.008 0.000 2.928 128 T HA 0.318 4.668 4.350 0.000 0.000 0.284 128 T C 0.376 175.053 174.700 -0.038 0.000 1.008 128 T CA -0.417 61.675 62.100 -0.014 0.000 1.057 128 T CB 1.370 70.242 68.868 0.007 0.000 1.018 128 T HN -0.114 nan 8.240 nan 0.000 0.493 129 T N 2.372 116.895 114.554 -0.051 0.000 2.934 129 T HA 0.392 4.742 4.350 0.000 0.000 0.306 129 T C 1.461 176.144 174.700 -0.028 0.000 1.042 129 T CA 0.781 62.843 62.100 -0.064 0.000 1.145 129 T CB -0.155 68.681 68.868 -0.054 0.000 0.982 129 T HN 1.670 nan 8.240 nan 0.000 0.544 130 A N 1.234 124.037 122.820 -0.029 0.000 3.153 130 A HA -0.062 4.258 4.320 0.000 0.000 0.265 130 A C 0.874 178.495 177.584 0.061 0.000 1.212 130 A CA 0.717 52.765 52.037 0.019 0.000 1.018 130 A CB -2.148 16.861 19.000 0.016 0.000 1.130 130 A HN 1.578 nan 8.150 nan 0.000 0.873 131 A N -0.224 122.640 122.820 0.074 0.000 2.425 131 A HA 0.509 4.829 4.320 0.000 0.000 0.249 131 A C 0.405 178.121 177.584 0.220 0.000 1.084 131 A CA 0.734 52.849 52.037 0.129 0.000 0.781 131 A CB 0.169 19.250 19.000 0.136 0.000 1.019 131 A HN 0.870 nan 8.150 nan 0.000 0.490 132 K N 1.015 121.519 120.400 0.174 0.000 2.249 132 K HA 0.479 4.799 4.320 0.000 0.000 0.280 132 K C -1.132 175.568 176.600 0.167 0.000 1.033 132 K CA -0.356 56.031 56.287 0.166 0.000 0.946 132 K CB 0.498 33.052 32.500 0.090 0.000 1.005 132 K HN 0.565 nan 8.250 nan 0.000 0.469 133 L N 4.705 125.998 121.223 0.116 0.000 2.408 133 L HA 0.491 4.831 4.340 0.000 0.000 0.268 133 L C -1.580 175.207 176.870 -0.139 0.000 0.986 133 L CA -0.401 54.401 54.840 -0.063 0.000 0.820 133 L CB 1.875 43.694 42.059 -0.401 0.000 1.303 133 L HN 0.747 nan 8.230 nan 0.000 0.411 134 M N 4.965 124.474 119.600 -0.152 0.000 2.321 134 M HA 0.707 5.187 4.480 0.000 0.000 0.315 134 M C -1.277 174.888 176.300 -0.224 0.000 1.052 134 M CA -0.778 54.420 55.300 -0.171 0.000 0.936 134 M CB 2.225 34.766 32.600 -0.099 0.000 1.639 134 M HN 0.399 nan 8.290 nan 0.000 0.433 135 V N 2.767 122.506 119.914 -0.293 0.000 3.007 135 V HA 0.561 4.681 4.120 0.000 0.000 0.311 135 V C -0.768 175.196 176.094 -0.217 0.000 1.120 135 V CA -0.852 61.262 62.300 -0.310 0.000 0.980 135 V CB 2.851 34.349 31.823 -0.541 0.000 1.033 135 V HN 0.603 nan 8.190 nan 0.000 0.429 136 V N 3.363 123.197 119.914 -0.134 0.000 2.427 136 V HA 0.520 4.640 4.120 0.000 0.000 0.286 136 V C -0.408 175.677 176.094 -0.016 0.000 1.034 136 V CA -0.477 61.790 62.300 -0.055 0.000 0.893 136 V CB 1.736 33.551 31.823 -0.014 0.000 0.982 136 V HN 0.573 nan 8.190 nan 0.000 0.452 137 V N 7.569 127.519 119.914 0.060 0.000 2.376 137 V HA 0.326 4.446 4.120 0.000 0.000 0.287 137 V C -1.312 174.945 176.094 0.271 0.000 1.015 137 V CA -1.093 61.309 62.300 0.170 0.000 0.834 137 V CB 1.994 33.992 31.823 0.292 0.000 1.001 137 V HN 0.750 nan 8.190 nan 0.000 0.428 138 P HA -0.004 nan 4.420 nan 0.000 0.220 138 P C -0.165 177.175 177.300 0.067 0.000 1.152 138 P CA 1.010 64.201 63.100 0.153 0.000 0.812 138 P CB 0.486 32.223 31.700 0.061 0.000 0.792 139 D N -3.807 116.508 120.400 -0.141 0.000 2.626 139 D HA 0.067 4.707 4.640 0.000 0.000 0.278 139 D C 0.488 176.318 176.300 -0.783 0.000 1.211 139 D CA -0.987 52.590 54.000 -0.704 0.000 0.903 139 D CB -0.186 40.371 40.800 -0.405 0.000 1.408 139 D HN -0.262 nan 8.370 nan 0.000 0.454 140 Y N 0.578 120.234 120.300 -1.074 0.000 2.242 140 Y HA 0.072 4.622 4.550 0.000 0.000 0.291 140 Y C 2.265 178.121 175.900 -0.074 0.000 1.137 140 Y CA 2.343 60.195 58.100 -0.414 0.000 1.181 140 Y CB -0.565 37.747 38.460 -0.248 0.000 0.989 140 Y HN 0.581 nan 8.280 nan 0.000 0.527 141 G N -1.307 107.385 108.800 -0.180 0.000 2.469 141 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 141 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 141 G C 1.657 176.474 174.900 -0.139 0.000 1.136 141 G CA 1.611 46.624 45.100 -0.145 0.000 0.759 141 G HN 0.424 nan 8.290 nan 0.000 0.562 142 T N -0.906 113.593 114.554 -0.092 0.000 2.978 142 T HA -0.004 4.346 4.350 0.000 0.000 0.262 142 T C 1.875 176.590 174.700 0.024 0.000 1.063 142 T CA 0.784 62.876 62.100 -0.014 0.000 1.140 142 T CB -0.158 68.726 68.868 0.027 0.000 0.886 142 T HN 0.357 nan 8.240 nan 0.000 0.470 143 Y N 3.053 123.293 120.300 -0.100 0.000 2.133 143 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 143 Y C 2.367 178.187 175.900 -0.132 0.000 1.134 143 Y CA 1.682 59.764 58.100 -0.030 0.000 1.133 143 Y CB -0.115 38.410 38.460 0.109 0.000 0.987 143 Y HN 0.147 nan 8.280 nan 0.000 0.502 144 K N -0.199 120.042 120.400 -0.264 0.000 2.283 144 K HA -0.209 4.111 4.320 0.000 0.000 0.202 144 K C 1.799 178.315 176.600 -0.140 0.000 1.048 144 K CA 1.729 57.862 56.287 -0.258 0.000 0.948 144 K CB -0.634 31.605 32.500 -0.435 0.000 0.742 144 K HN 0.387 nan 8.250 nan 0.000 0.458 145 N N 0.985 119.616 118.700 -0.115 0.000 2.457 145 N HA -0.092 4.648 4.740 0.000 0.000 0.180 145 N C 0.947 176.432 175.510 -0.042 0.000 1.050 145 N CA 1.601 54.617 53.050 -0.058 0.000 0.906 145 N CB 0.261 38.726 38.487 -0.036 0.000 0.968 145 N HN 0.536 nan 8.380 nan 0.000 0.445 146 T N -3.352 111.174 114.554 -0.046 0.000 2.958 146 T HA 0.295 4.645 4.350 0.000 0.000 0.256 146 T C 0.602 175.304 174.700 0.003 0.000 0.983 146 T CA -0.341 61.752 62.100 -0.012 0.000 0.924 146 T CB -0.171 68.789 68.868 0.153 0.000 1.136 146 T HN 0.020 nan 8.240 nan 0.000 0.506 147 C N 2.554 121.770 119.300 -0.140 0.000 2.417 147 C HA 0.811 5.271 4.460 0.000 0.000 0.324 147 C C -0.811 174.125 174.990 -0.089 0.000 1.240 147 C CA -0.888 58.022 59.018 -0.180 0.000 1.632 147 C CB 0.941 28.248 27.740 -0.722 0.000 2.241 147 C HN 0.549 nan 8.230 nan 0.000 0.499 148 D N 0.806 121.209 120.400 0.005 0.000 2.358 148 D HA 0.499 5.139 4.640 0.000 0.000 0.253 148 D C 0.552 176.895 176.300 0.073 0.000 1.288 148 D CA 1.244 55.272 54.000 0.047 0.000 0.950 148 D CB 0.625 41.447 40.800 0.037 0.000 1.197 148 D HN 1.049 nan 8.370 nan 0.000 0.550 149 G N 4.320 113.181 108.800 0.102 0.000 2.552 149 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 149 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 149 G C 0.496 175.462 174.900 0.110 0.000 1.174 149 G CA 0.262 45.423 45.100 0.103 0.000 0.955 149 G HN 0.709 nan 8.290 nan 0.000 0.546 150 N N 0.942 119.699 118.700 0.095 0.000 2.275 150 N HA 0.292 5.032 4.740 0.000 0.000 0.236 150 N C -0.015 175.564 175.510 0.115 0.000 1.154 150 N CA 0.908 54.017 53.050 0.099 0.000 0.866 150 N CB 0.655 39.190 38.487 0.081 0.000 1.093 150 N HN 0.564 nan 8.380 nan 0.000 0.515 151 T N 1.260 115.886 114.554 0.120 0.000 2.807 151 T HA 0.363 4.713 4.350 0.000 0.000 0.279 151 T C -1.584 173.243 174.700 0.211 0.000 0.993 151 T CA -0.464 61.729 62.100 0.154 0.000 0.970 151 T CB 1.040 69.970 68.868 0.103 0.000 0.950 151 T HN 0.161 nan 8.240 nan 0.000 0.441 152 F N 3.073 123.084 119.950 0.102 0.000 2.444 152 F HA 0.501 5.028 4.527 0.000 0.000 0.342 152 F C -0.011 175.929 175.800 0.235 0.000 1.121 152 F CA -0.871 57.174 58.000 0.076 0.000 0.997 152 F CB 1.210 40.220 39.000 0.016 0.000 1.130 152 F HN 0.370 nan 8.300 nan 0.000 0.454 153 T N 7.109 121.481 114.554 -0.304 0.000 2.738 153 T HA 0.372 4.722 4.350 0.000 0.000 0.298 153 T C -1.695 172.760 174.700 -0.408 0.000 0.962 153 T CA -0.100 61.877 62.100 -0.206 0.000 0.972 153 T CB 0.010 68.812 68.868 -0.109 0.000 0.928 153 T HN 0.514 nan 8.240 nan 0.000 0.474 154 Y N 1.596 121.704 120.300 -0.319 0.000 2.521 154 Y HA 0.454 5.004 4.550 0.000 0.000 0.332 154 Y C -0.207 175.743 175.900 0.083 0.000 1.121 154 Y CA -0.705 57.206 58.100 -0.316 0.000 1.037 154 Y CB 1.264 39.252 38.460 -0.787 0.000 1.330 154 Y HN 0.840 nan 8.280 nan 0.000 0.452 155 A N 3.307 125.844 122.820 -0.472 0.000 2.687 155 A HA -0.127 4.193 4.320 0.000 0.000 0.299 155 A C 0.903 178.454 177.584 -0.055 0.000 1.497 155 A CA 1.422 53.285 52.037 -0.289 0.000 0.751 155 A CB -2.292 16.579 19.000 -0.214 0.000 1.048 155 A HN 1.807 nan 8.150 nan 0.000 0.464 156 S N -3.515 112.147 115.700 -0.065 0.000 3.533 156 S HA 0.019 4.489 4.470 0.000 0.000 0.347 156 S C 0.544 175.131 174.600 -0.022 0.000 1.101 156 S CA 1.545 59.721 58.200 -0.040 0.000 1.009 156 S CB -1.775 61.396 63.200 -0.047 0.000 0.916 156 S HN 2.565 nan 8.310 nan 0.000 0.496 157 A N -0.178 122.659 122.820 0.029 0.000 2.593 157 A HA 0.853 5.173 4.320 0.000 0.000 0.290 157 A C -0.924 176.632 177.584 -0.047 0.000 1.126 157 A CA -0.827 51.173 52.037 -0.061 0.000 0.695 157 A CB 1.156 20.053 19.000 -0.171 0.000 1.290 157 A HN 0.285 nan 8.150 nan 0.000 0.414 158 L N -0.201 120.877 121.223 -0.242 0.000 2.334 158 L HA 0.660 5.000 4.340 0.000 0.000 0.276 158 L C -1.448 175.246 176.870 -0.294 0.000 1.014 158 L CA -0.387 54.389 54.840 -0.107 0.000 0.815 158 L CB 1.663 43.681 42.059 -0.068 0.000 1.268 158 L HN 0.813 nan 8.230 nan 0.000 0.428 159 W N 0.691 122.036 121.300 0.075 0.000 3.022 159 W HA 0.401 5.061 4.660 0.000 0.000 0.335 159 W C -0.318 176.278 176.519 0.127 0.000 1.133 159 W CA -0.606 56.817 57.345 0.130 0.000 1.219 159 W CB 1.321 30.925 29.460 0.241 0.000 1.409 159 W HN 0.361 nan 8.180 nan 0.000 0.507 160 E N 3.035 123.404 120.200 0.282 0.000 2.152 160 E HA 0.375 4.725 4.350 0.000 0.000 0.285 160 E C -0.456 176.253 176.600 0.182 0.000 1.043 160 E CA -0.402 56.110 56.400 0.187 0.000 0.839 160 E CB 0.517 30.285 29.700 0.113 0.000 1.069 160 E HN 0.445 nan 8.360 nan 0.000 0.399 161 I N 5.184 125.844 120.570 0.149 0.000 2.587 161 I HA -0.095 4.075 4.170 0.000 0.000 0.284 161 I C 1.251 177.406 176.117 0.065 0.000 1.134 161 I CA 0.014 61.367 61.300 0.089 0.000 1.410 161 I CB 0.792 38.834 38.000 0.071 0.000 1.392 161 I HN 0.644 nan 8.210 nan 0.000 0.545 162 Q N 4.750 124.577 119.800 0.045 0.000 2.394 162 Q HA 0.181 4.521 4.340 0.000 0.000 0.218 162 Q C 0.306 176.313 176.000 0.012 0.000 0.907 162 Q CA 0.616 56.439 55.803 0.033 0.000 0.919 162 Q CB 0.835 29.594 28.738 0.034 0.000 1.051 162 Q HN 0.730 nan 8.270 nan 0.000 0.538 163 Q N -0.340 119.457 119.800 -0.005 0.000 2.527 163 Q HA 0.459 4.799 4.340 0.000 0.000 0.280 163 Q C -1.965 174.009 176.000 -0.043 0.000 0.977 163 Q CA -0.350 55.440 55.803 -0.021 0.000 0.837 163 Q CB 2.437 31.160 28.738 -0.024 0.000 1.454 163 Q HN -0.048 nan 8.270 nan 0.000 0.387 164 V N 2.689 122.571 119.914 -0.053 0.000 2.577 164 V HA 0.624 4.744 4.120 0.000 0.000 0.303 164 V C -0.517 175.514 176.094 -0.105 0.000 1.042 164 V CA -0.641 61.611 62.300 -0.081 0.000 0.872 164 V CB 1.728 33.502 31.823 -0.081 0.000 0.998 164 V HN 0.584 nan 8.190 nan 0.000 0.423 165 V N 0.922 120.766 119.914 -0.117 0.000 2.735 165 V HA 0.850 4.970 4.120 0.000 0.000 0.310 165 V C -0.506 175.496 176.094 -0.153 0.000 1.061 165 V CA -0.732 61.496 62.300 -0.119 0.000 0.913 165 V CB 1.943 33.714 31.823 -0.087 0.000 1.005 165 V HN 0.852 nan 8.190 nan 0.000 0.428 166 D N 3.684 123.982 120.400 -0.170 0.000 2.478 166 D HA 0.541 5.181 4.640 0.000 0.000 0.269 166 D C 1.318 177.545 176.300 -0.122 0.000 1.232 166 D CA -0.073 53.806 54.000 -0.201 0.000 1.059 166 D CB 1.112 41.766 40.800 -0.243 0.000 1.104 166 D HN 0.786 nan 8.370 nan 0.000 0.566 167 A N -0.507 122.252 122.820 -0.102 0.000 2.084 167 A HA -0.177 4.143 4.320 0.000 0.000 0.221 167 A C 1.260 178.817 177.584 -0.045 0.000 1.161 167 A CA 1.583 53.591 52.037 -0.049 0.000 0.653 167 A CB -0.617 18.373 19.000 -0.017 0.000 0.802 167 A HN 0.524 nan 8.150 nan 0.000 0.457 168 D N -0.789 119.576 120.400 -0.059 0.000 2.328 168 D HA 0.198 4.838 4.640 0.000 0.000 0.221 168 D C 0.439 176.710 176.300 -0.049 0.000 1.072 168 D CA 0.816 54.788 54.000 -0.047 0.000 0.850 168 D CB 0.146 40.917 40.800 -0.048 0.000 0.922 168 D HN 0.244 nan 8.370 nan 0.000 0.516 169 S N -0.315 115.350 115.700 -0.057 0.000 3.482 169 S HA -0.185 4.285 4.470 0.000 0.000 0.294 169 S C 0.303 174.869 174.600 -0.058 0.000 1.244 169 S CA 0.596 58.763 58.200 -0.054 0.000 0.911 169 S CB -1.220 61.957 63.200 -0.040 0.000 1.070 169 S HN 0.380 nan 8.310 nan 0.000 0.614 170 K N 0.855 121.213 120.400 -0.071 0.000 2.138 170 K HA 0.482 4.802 4.320 0.000 0.000 0.263 170 K C 0.444 176.993 176.600 -0.085 0.000 0.965 170 K CA -0.872 55.373 56.287 -0.070 0.000 0.868 170 K CB 0.722 33.180 32.500 -0.069 0.000 1.083 170 K HN 0.070 nan 8.250 nan 0.000 0.443 171 I N 2.973 123.500 120.570 -0.071 0.000 2.710 171 I HA -0.027 4.143 4.170 0.000 0.000 0.286 171 I C 0.145 176.207 176.117 -0.092 0.000 1.181 171 I CA 0.254 61.509 61.300 -0.074 0.000 1.430 171 I CB 0.311 38.279 38.000 -0.053 0.000 1.367 171 I HN 0.250 nan 8.210 nan 0.000 0.577 172 V N 6.408 126.256 119.914 -0.110 0.000 2.495 172 V HA 0.283 4.403 4.120 0.000 0.000 0.298 172 V C 0.108 176.144 176.094 -0.096 0.000 1.031 172 V CA -1.030 61.191 62.300 -0.133 0.000 0.871 172 V CB 1.774 33.468 31.823 -0.215 0.000 0.988 172 V HN 0.600 nan 8.190 nan 0.000 0.432 173 Q N 3.036 122.790 119.800 -0.076 0.000 2.327 173 Q HA 0.378 4.718 4.340 0.000 0.000 0.254 173 Q C 1.159 177.138 176.000 -0.035 0.000 0.952 173 Q CA -0.241 55.537 55.803 -0.042 0.000 0.884 173 Q CB 1.579 30.299 28.738 -0.030 0.000 1.224 173 Q HN 0.655 nan 8.270 nan 0.000 0.422 174 L N 1.066 122.292 121.223 0.005 0.000 2.129 174 L HA -0.268 4.072 4.340 0.000 0.000 0.212 174 L C 2.060 178.959 176.870 0.047 0.000 1.087 174 L CA 1.720 56.590 54.840 0.050 0.000 0.757 174 L CB -0.573 41.542 42.059 0.094 0.000 0.896 174 L HN 0.633 nan 8.230 nan 0.000 0.434 175 S N -1.120 114.595 115.700 0.026 0.000 2.474 175 S HA -0.145 4.325 4.470 0.000 0.000 0.235 175 S C 1.574 176.174 174.600 -0.000 0.000 0.997 175 S CA 0.699 58.914 58.200 0.024 0.000 0.949 175 S CB -0.222 62.987 63.200 0.015 0.000 0.766 175 S HN 0.507 nan 8.310 nan 0.000 0.517 176 E N 0.846 121.027 120.200 -0.031 0.000 2.285 176 E HA 0.123 4.473 4.350 0.000 0.000 0.194 176 E C -0.041 176.513 176.600 -0.077 0.000 0.997 176 E CA 0.398 56.760 56.400 -0.063 0.000 0.845 176 E CB -0.124 29.517 29.700 -0.097 0.000 0.782 176 E HN 0.660 nan 8.360 nan 0.000 0.491 177 I N 3.576 124.106 120.570 -0.066 0.000 2.256 177 I HA 0.120 4.290 4.170 0.000 0.000 0.294 177 I C -0.144 176.040 176.117 0.112 0.000 1.127 177 I CA -0.336 60.933 61.300 -0.052 0.000 1.247 177 I CB -0.356 37.484 38.000 -0.267 0.000 1.460 177 I HN 0.022 nan 8.210 nan 0.000 0.511 178 N N 4.711 123.380 118.700 -0.051 0.000 2.825 178 N HA 0.239 4.979 4.740 0.000 0.000 0.253 178 N C 0.302 175.415 175.510 -0.661 0.000 1.426 178 N CA -0.887 52.072 53.050 -0.151 0.000 0.851 178 N CB 1.395 39.870 38.487 -0.020 0.000 1.470 178 N HN 0.184 nan 8.380 nan 0.000 0.517 179 M N 1.152 120.338 119.600 -0.689 0.000 2.110 179 M HA -0.182 4.298 4.480 0.000 0.000 0.257 179 M C 0.936 177.044 176.300 -0.319 0.000 1.071 179 M CA 2.125 57.058 55.300 -0.612 0.000 1.096 179 M CB -0.863 31.639 32.600 -0.164 0.000 1.300 179 M HN 0.584 nan 8.290 nan 0.000 0.411 180 D N -0.626 119.671 120.400 -0.173 0.000 2.149 180 D HA -0.179 4.461 4.640 0.000 0.000 0.198 180 D C 1.686 177.932 176.300 -0.090 0.000 0.990 180 D CA 1.440 55.381 54.000 -0.099 0.000 0.839 180 D CB -0.688 40.077 40.800 -0.057 0.000 0.948 180 D HN 0.645 nan 8.370 nan 0.000 0.460 181 N N 0.166 118.804 118.700 -0.104 0.000 2.353 181 N HA -0.076 4.664 4.740 0.000 0.000 0.185 181 N C 1.597 177.088 175.510 -0.033 0.000 1.098 181 N CA 0.356 53.368 53.050 -0.064 0.000 0.872 181 N CB 0.324 38.776 38.487 -0.058 0.000 0.970 181 N HN 0.019 nan 8.380 nan 0.000 0.467 182 S N 1.329 116.988 115.700 -0.067 0.000 2.374 182 S HA -0.049 4.421 4.470 0.000 0.000 0.227 182 S C -0.893 173.872 174.600 0.275 0.000 1.037 182 S CA 0.736 59.021 58.200 0.142 0.000 1.024 182 S CB -1.528 61.654 63.200 -0.031 0.000 0.861 182 S HN 0.256 nan 8.310 nan 0.000 0.456 183 P HA 0.013 nan 4.420 nan 0.000 0.223 183 P C 0.339 177.706 177.300 0.111 0.000 1.144 183 P CA 1.178 64.336 63.100 0.096 0.000 0.783 183 P CB -0.446 31.269 31.700 0.025 0.000 0.771 184 N N -1.592 117.156 118.700 0.080 0.000 2.336 184 N HA 0.081 4.821 4.740 0.000 0.000 0.189 184 N C 0.155 175.671 175.510 0.011 0.000 1.113 184 N CA -0.073 52.998 53.050 0.035 0.000 0.858 184 N CB -0.085 38.401 38.487 -0.001 0.000 0.970 184 N HN 0.129 nan 8.380 nan 0.000 0.471 185 L N 0.722 121.965 121.223 0.034 0.000 2.375 185 L HA 0.451 4.791 4.340 0.000 0.000 0.271 185 L C 0.312 177.087 176.870 -0.159 0.000 1.107 185 L CA -0.960 53.767 54.840 -0.188 0.000 0.806 185 L CB 0.990 42.739 42.059 -0.517 0.000 1.146 185 L HN 0.002 nan 8.230 nan 0.000 0.447 186 A N 2.826 125.508 122.820 -0.229 0.000 2.922 186 A HA 0.262 4.582 4.320 0.000 0.000 0.298 186 A C -0.830 176.664 177.584 -0.149 0.000 1.588 186 A CA -0.497 51.476 52.037 -0.107 0.000 1.288 186 A CB -0.730 18.215 19.000 -0.092 0.000 1.130 186 A HN 0.596 nan 8.150 nan 0.000 0.557 187 W N 2.608 123.892 121.300 -0.025 0.000 2.150 187 W HA 0.418 5.078 4.660 0.000 0.000 0.341 187 W C -1.386 175.124 176.519 -0.015 0.000 1.276 187 W CA -1.360 55.973 57.345 -0.020 0.000 1.238 187 W CB 0.196 29.652 29.460 -0.005 0.000 1.128 187 W HN 0.447 nan 8.180 nan 0.000 0.581 188 P HA 0.321 nan 4.420 nan 0.000 0.277 188 P C -1.263 176.071 177.300 0.056 0.000 1.271 188 P CA -0.234 63.019 63.100 0.254 0.000 0.795 188 P CB 1.038 32.835 31.700 0.162 0.000 1.101 189 L N 0.053 121.307 121.223 0.051 0.000 2.333 189 L HA 0.479 4.819 4.340 0.000 0.000 0.269 189 L C 0.186 177.022 176.870 -0.057 0.000 1.010 189 L CA -0.593 54.183 54.840 -0.107 0.000 0.818 189 L CB 1.148 43.068 42.059 -0.232 0.000 1.306 189 L HN 0.291 nan 8.230 nan 0.000 0.430 190 I N 2.368 122.881 120.570 -0.095 0.000 2.382 190 I HA 0.392 4.562 4.170 0.000 0.000 0.285 190 I C -0.712 175.326 176.117 -0.130 0.000 1.007 190 I CA -0.634 60.605 61.300 -0.103 0.000 1.142 190 I CB 1.695 39.643 38.000 -0.086 0.000 1.289 190 I HN 0.138 nan 8.210 nan 0.000 0.453 191 V N 5.365 125.164 119.914 -0.191 0.000 2.481 191 V HA 0.417 4.537 4.120 0.000 0.000 0.286 191 V C 0.205 176.150 176.094 -0.248 0.000 1.042 191 V CA -0.237 61.920 62.300 -0.237 0.000 0.928 191 V CB 1.805 33.376 31.823 -0.420 0.000 0.986 191 V HN 0.669 nan 8.190 nan 0.000 0.462 192 T N 4.260 118.718 114.554 -0.160 0.000 2.792 192 T HA 0.792 5.142 4.350 0.000 0.000 0.280 192 T C -0.230 174.441 174.700 -0.048 0.000 0.990 192 T CA -0.247 61.791 62.100 -0.103 0.000 0.960 192 T CB 1.561 70.398 68.868 -0.051 0.000 0.939 192 T HN 0.989 nan 8.240 nan 0.000 0.439 193 A N 3.142 125.967 122.820 0.008 0.000 2.566 193 A HA 0.885 5.205 4.320 0.000 0.000 0.292 193 A C -1.583 176.184 177.584 0.305 0.000 1.112 193 A CA -0.803 51.331 52.037 0.162 0.000 0.707 193 A CB 1.263 20.413 19.000 0.251 0.000 1.302 193 A HN 0.763 nan 8.150 nan 0.000 0.409 194 L N 1.203 122.622 121.223 0.327 0.000 2.322 194 L HA 0.547 4.887 4.340 0.000 0.000 0.281 194 L C 0.663 177.691 176.870 0.265 0.000 1.014 194 L CA -0.728 54.288 54.840 0.293 0.000 0.815 194 L CB 1.621 43.766 42.059 0.145 0.000 1.247 194 L HN 0.850 nan 8.230 nan 0.000 0.421 195 R N 1.965 122.529 120.500 0.107 0.000 2.538 195 R HA 0.295 4.635 4.340 0.000 0.000 0.282 195 R C 0.028 176.143 176.300 -0.308 0.000 1.009 195 R CA -0.095 55.689 56.100 -0.526 0.000 1.063 195 R CB 0.762 30.641 30.300 -0.702 0.000 0.945 195 R HN 0.789 nan 8.270 nan 0.000 0.414 196 A N 4.076 126.677 122.820 -0.366 0.000 2.327 196 A HA 0.065 4.385 4.320 0.000 0.000 0.255 196 A C 0.361 177.831 177.584 -0.189 0.000 1.099 196 A CA -0.478 51.441 52.037 -0.198 0.000 0.801 196 A CB 0.274 19.177 19.000 -0.162 0.000 1.062 196 A HN 0.906 nan 8.150 nan 0.000 0.496 197 N N 0.000 118.630 118.700 -0.116 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 52.993 53.050 -0.095 0.000 0.885 197 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667