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 2np3_1_A DATA FIRST_RESID 35 DATA SEQUENCE ILTAARVCFX XXXXXXXXXX XXXXXXXXXX XXXXXXYGTK ENLFLQALEL DATA SEQUENCE PGKIEEAITA AAQGGLDGIG ERVVRAHLSV WDDVSSRPAL XTXVRSXXXX DATA SEQUENCE XXXAARLRET ATGILARALG GVITGEDAXL RTSXVATQLV GLAXXRYVAH DATA SEQUENCE LEPLASADTD TVARHYGRAV QAIVTDR 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 35 I HA 0.000 nan 4.170 nan 0.000 0.288 35 I C 0.000 176.114 176.117 -0.004 0.000 1.063 35 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 35 I CB 0.000 38.000 38.000 0.000 0.000 1.214 36 L N 1.113 122.339 121.223 0.005 0.000 2.043 36 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 36 L C 2.714 179.586 176.870 0.005 0.000 1.075 36 L CA 2.514 57.363 54.840 0.014 0.000 0.752 36 L CB -0.981 41.079 42.059 0.001 0.000 0.891 36 L HN 0.747 nan 8.230 nan 0.000 0.432 37 T N 0.038 114.587 114.554 -0.009 0.000 2.635 37 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 37 T C 1.988 176.677 174.700 -0.019 0.000 1.040 37 T CA 1.759 63.851 62.100 -0.013 0.000 1.156 37 T CB -0.300 68.558 68.868 -0.016 0.000 0.863 37 T HN 0.499 nan 8.240 nan 0.000 0.430 38 A N 1.396 124.197 122.820 -0.032 0.000 1.873 38 A HA 0.207 4.527 4.320 -0.000 0.000 0.215 38 A C 2.695 180.219 177.584 -0.099 0.000 1.186 38 A CA 1.960 53.963 52.037 -0.057 0.000 0.616 38 A CB -1.353 17.610 19.000 -0.063 0.000 0.823 38 A HN 0.516 nan 8.150 nan 0.000 0.442 39 A N 0.232 122.984 122.820 -0.113 0.000 1.894 39 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 39 A C 2.249 179.825 177.584 -0.013 0.000 1.237 39 A CA 2.260 54.191 52.037 -0.176 0.000 0.660 39 A CB -0.728 18.318 19.000 0.077 0.000 0.835 39 A HN 0.601 nan 8.150 nan 0.000 0.461 40 R N -1.042 119.497 120.500 0.066 0.000 2.083 40 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 40 R C 2.322 178.656 176.300 0.056 0.000 1.137 40 R CA 1.652 57.800 56.100 0.080 0.000 0.951 40 R CB -1.026 29.287 30.300 0.023 0.000 0.851 40 R HN 0.546 nan 8.270 nan 0.000 0.434 41 V N 0.484 120.402 119.914 0.007 0.000 2.343 41 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 41 V C 2.465 178.556 176.094 -0.005 0.000 1.051 41 V CA 2.164 64.464 62.300 -0.000 0.000 1.036 41 V CB -0.846 30.967 31.823 -0.016 0.000 0.654 41 V HN 0.324 nan 8.190 nan 0.000 0.451 42 C N -1.085 118.178 119.300 -0.063 0.000 2.548 42 C HA 0.140 4.600 4.460 -0.000 0.000 0.284 42 C C 1.752 176.742 174.990 0.001 0.000 1.252 42 C CA -0.414 58.542 59.018 -0.103 0.000 1.725 42 C CB -0.837 26.742 27.740 -0.268 0.000 2.098 42 C HN 0.559 nan 8.230 nan 0.000 0.471 72 G N -0.997 107.823 108.800 0.034 0.000 2.445 72 G HA2 0.531 4.491 3.960 -0.000 0.000 0.212 72 G HA3 0.531 4.491 3.960 -0.000 0.000 0.212 72 G C -0.011 174.917 174.900 0.045 0.000 1.217 72 G CA 0.639 45.762 45.100 0.038 0.000 1.002 72 G HN 2.789 nan 8.290 nan 0.000 0.574 73 T N -3.118 111.470 114.554 0.056 0.000 2.888 73 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 73 T C 1.497 176.260 174.700 0.105 0.000 1.063 73 T CA 0.790 62.929 62.100 0.065 0.000 1.010 73 T CB 1.211 70.107 68.868 0.046 0.000 1.214 73 T HN 1.918 nan 8.240 nan 0.000 0.533 74 K N -0.544 119.930 120.400 0.123 0.000 2.366 74 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 74 K C 2.186 178.893 176.600 0.178 0.000 1.045 74 K CA 2.497 58.912 56.287 0.213 0.000 0.934 74 K CB -1.924 30.688 32.500 0.186 0.000 0.746 74 K HN 0.920 nan 8.250 nan 0.000 0.470 75 E N 0.593 120.842 120.200 0.082 0.000 2.190 75 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 75 E C 1.903 178.564 176.600 0.103 0.000 0.978 75 E CA 0.959 57.387 56.400 0.046 0.000 0.839 75 E CB -0.594 29.101 29.700 -0.009 0.000 0.787 75 E HN 0.779 nan 8.360 nan 0.000 0.473 76 N N 0.215 118.967 118.700 0.086 0.000 2.171 76 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 76 N C 2.101 177.665 175.510 0.089 0.000 1.021 76 N CA 2.304 55.397 53.050 0.072 0.000 0.854 76 N CB -0.401 38.117 38.487 0.051 0.000 0.994 76 N HN 0.439 nan 8.380 nan 0.000 0.426 77 L N -0.493 120.815 121.223 0.143 0.000 2.187 77 L HA -0.019 4.320 4.340 -0.000 0.000 0.213 77 L C 2.435 179.447 176.870 0.236 0.000 1.100 77 L CA 2.044 57.011 54.840 0.212 0.000 0.765 77 L CB -2.003 40.231 42.059 0.293 0.000 0.904 77 L HN 0.404 nan 8.230 nan 0.000 0.437 78 F N 0.506 120.398 119.950 -0.095 0.000 2.098 78 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 78 F C 2.164 177.811 175.800 -0.254 0.000 1.107 78 F CA 1.992 59.699 58.000 -0.488 0.000 1.234 78 F CB 0.013 38.609 39.000 -0.675 0.000 1.002 78 F HN 0.313 nan 8.300 nan 0.000 0.472 79 L N -0.058 121.118 121.223 -0.079 0.000 2.093 79 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 79 L C 2.088 178.868 176.870 -0.150 0.000 1.085 79 L CA 1.504 56.273 54.840 -0.120 0.000 0.755 79 L CB -1.603 40.451 42.059 -0.009 0.000 0.904 79 L HN 0.106 nan 8.230 nan 0.000 0.435 80 Q N 1.031 120.779 119.800 -0.087 0.000 1.975 80 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 80 Q C 2.475 178.418 176.000 -0.096 0.000 0.990 80 Q CA 2.288 58.052 55.803 -0.065 0.000 0.845 80 Q CB -0.963 27.768 28.738 -0.013 0.000 0.913 80 Q HN 0.701 nan 8.270 nan 0.000 0.420 81 A N 0.617 123.385 122.820 -0.088 0.000 2.024 81 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 81 A C 2.098 179.561 177.584 -0.200 0.000 1.164 81 A CA 1.164 53.148 52.037 -0.089 0.000 0.643 81 A CB -0.563 18.455 19.000 0.030 0.000 0.806 81 A HN 0.319 nan 8.150 nan 0.000 0.451 82 L N -1.047 119.972 121.223 -0.341 0.000 2.201 82 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 82 L C 1.289 177.989 176.870 -0.283 0.000 1.105 82 L CA 2.324 56.920 54.840 -0.406 0.000 0.775 82 L CB -0.377 41.351 42.059 -0.553 0.000 0.913 82 L HN 0.625 nan 8.230 nan 0.000 0.440 83 E N -2.806 117.264 120.200 -0.218 0.000 5.150 83 E HA -0.403 3.947 4.350 -0.000 0.000 0.167 83 E C 1.516 177.987 176.600 -0.215 0.000 1.196 83 E CA 1.438 57.726 56.400 -0.187 0.000 2.189 83 E CB -1.743 27.851 29.700 -0.177 0.000 1.820 83 E HN 0.384 nan 8.360 nan 0.000 0.420 84 L N 1.363 122.413 121.223 -0.288 0.000 2.021 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 84 L C -0.888 175.841 176.870 -0.234 0.000 1.074 84 L CA 3.033 57.658 54.840 -0.358 0.000 0.760 84 L CB -1.111 40.654 42.059 -0.490 0.000 0.889 84 L HN 0.111 nan 8.230 nan 0.000 0.433 85 P HA -0.129 nan 4.420 nan 0.000 0.214 85 P C 1.614 178.873 177.300 -0.068 0.000 1.163 85 P CA 1.976 65.028 63.100 -0.081 0.000 0.889 85 P CB -0.436 31.229 31.700 -0.058 0.000 0.790 86 G N -0.350 108.403 108.800 -0.078 0.000 2.422 86 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 86 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 86 G C 1.489 176.349 174.900 -0.067 0.000 1.140 86 G CA 0.648 45.712 45.100 -0.060 0.000 0.775 86 G HN 0.264 nan 8.290 nan 0.000 0.545 87 K N -0.127 120.211 120.400 -0.103 0.000 2.026 87 K HA 0.045 4.364 4.320 -0.000 0.000 0.208 87 K C 2.399 178.953 176.600 -0.076 0.000 1.048 87 K CA 0.957 57.179 56.287 -0.109 0.000 0.929 87 K CB -0.239 32.160 32.500 -0.170 0.000 0.713 87 K HN 0.288 nan 8.250 nan 0.000 0.439 88 I N 1.203 121.729 120.570 -0.074 0.000 2.179 88 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 88 I C 2.614 178.754 176.117 0.039 0.000 1.088 88 I CA 1.335 62.646 61.300 0.018 0.000 1.357 88 I CB -0.213 37.830 38.000 0.072 0.000 1.051 88 I HN 0.271 nan 8.210 nan 0.000 0.409 89 E N 0.690 120.899 120.200 0.015 0.000 2.070 89 E HA -0.295 4.054 4.350 -0.000 0.000 0.197 89 E C 2.236 178.842 176.600 0.009 0.000 1.004 89 E CA 1.955 58.364 56.400 0.014 0.000 0.805 89 E CB 0.024 29.725 29.700 0.002 0.000 0.744 89 E HN 0.323 nan 8.360 nan 0.000 0.451 90 E N -0.778 119.419 120.200 -0.005 0.000 2.051 90 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 90 E C 1.831 178.434 176.600 0.006 0.000 0.991 90 E CA 1.160 57.557 56.400 -0.006 0.000 0.799 90 E CB -0.358 29.330 29.700 -0.019 0.000 0.748 90 E HN 0.536 nan 8.360 nan 0.000 0.449 91 A N 0.145 122.972 122.820 0.012 0.000 1.930 91 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 91 A C 2.097 179.711 177.584 0.050 0.000 1.176 91 A CA 1.226 53.280 52.037 0.029 0.000 0.632 91 A CB -0.267 18.751 19.000 0.029 0.000 0.819 91 A HN 0.437 nan 8.150 nan 0.000 0.445 92 I N 0.369 120.977 120.570 0.063 0.000 2.439 92 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 92 I C 2.322 178.461 176.117 0.037 0.000 1.139 92 I CA 1.542 62.879 61.300 0.061 0.000 1.438 92 I CB -2.054 35.987 38.000 0.068 0.000 1.085 92 I HN 0.197 nan 8.210 nan 0.000 0.427 93 T N 1.724 116.295 114.554 0.028 0.000 2.652 93 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 93 T C 2.154 176.865 174.700 0.018 0.000 1.039 93 T CA 1.772 63.884 62.100 0.019 0.000 1.153 93 T CB -0.358 68.518 68.868 0.014 0.000 0.863 93 T HN 0.434 nan 8.240 nan 0.000 0.428 94 A N 1.714 124.544 122.820 0.018 0.000 1.873 94 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 94 A C 2.688 180.285 177.584 0.021 0.000 1.193 94 A CA 2.201 54.248 52.037 0.017 0.000 0.629 94 A CB -1.316 17.693 19.000 0.015 0.000 0.826 94 A HN 0.534 nan 8.150 nan 0.000 0.447 95 A N -0.379 122.459 122.820 0.029 0.000 1.940 95 A HA 0.139 4.458 4.320 -0.000 0.000 0.219 95 A C 2.340 179.940 177.584 0.026 0.000 1.176 95 A CA 2.051 54.108 52.037 0.033 0.000 0.631 95 A CB -0.906 18.123 19.000 0.049 0.000 0.814 95 A HN 1.230 nan 8.150 nan 0.000 0.446 96 A N -1.821 121.013 122.820 0.023 0.000 2.239 96 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 96 A C 1.356 178.947 177.584 0.013 0.000 1.171 96 A CA 1.297 53.345 52.037 0.017 0.000 0.768 96 A CB -0.903 18.107 19.000 0.016 0.000 0.790 96 A HN 0.884 nan 8.150 nan 0.000 0.478 97 Q N -0.783 119.025 119.800 0.013 0.000 2.214 97 Q HA 0.577 4.917 4.340 -0.000 0.000 0.251 97 Q C 0.628 176.634 176.000 0.010 0.000 0.936 97 Q CA 0.084 55.893 55.803 0.010 0.000 0.894 97 Q CB 0.392 29.135 28.738 0.009 0.000 1.252 97 Q HN 2.242 nan 8.270 nan 0.000 0.448 98 G N -0.489 108.316 108.800 0.007 0.000 2.698 98 G HA2 0.366 4.325 3.960 -0.000 0.000 0.225 98 G HA3 0.366 4.325 3.960 -0.000 0.000 0.225 98 G C 0.628 175.531 174.900 0.006 0.000 1.345 98 G CA -0.012 45.092 45.100 0.007 0.000 0.871 98 G HN 1.866 nan 8.290 nan 0.000 0.540 99 G N -1.391 107.413 108.800 0.006 0.000 2.554 99 G HA2 0.597 4.557 3.960 -0.000 0.000 0.238 99 G HA3 0.597 4.557 3.960 -0.000 0.000 0.238 99 G C 1.731 176.634 174.900 0.005 0.000 1.259 99 G CA 0.806 45.908 45.100 0.004 0.000 0.843 99 G HN 2.253 nan 8.290 nan 0.000 0.582 100 L N 0.743 121.968 121.223 0.003 0.000 2.131 100 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 100 L C 1.470 178.341 176.870 0.002 0.000 1.092 100 L CA 1.885 56.726 54.840 0.002 0.000 0.759 100 L CB -1.251 40.808 42.059 0.000 0.000 0.903 100 L HN 0.568 nan 8.230 nan 0.000 0.435 101 D N -0.222 120.180 120.400 0.002 0.000 2.450 101 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 101 D C 1.486 177.788 176.300 0.004 0.000 1.162 101 D CA 1.288 55.289 54.000 0.002 0.000 0.879 101 D CB 0.703 41.504 40.800 0.001 0.000 1.163 101 D HN 0.618 nan 8.370 nan 0.000 0.472 102 G N 2.874 111.677 108.800 0.004 0.000 2.184 102 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 102 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 102 G C 1.102 176.010 174.900 0.012 0.000 0.975 102 G CA 0.366 45.470 45.100 0.008 0.000 0.642 102 G HN 0.600 nan 8.290 nan 0.000 0.536 103 I N 0.919 121.495 120.570 0.011 0.000 2.493 103 I HA 0.085 4.255 4.170 -0.000 0.000 0.254 103 I C 2.529 178.658 176.117 0.020 0.000 1.160 103 I CA 1.954 63.263 61.300 0.015 0.000 1.445 103 I CB -0.372 37.635 38.000 0.011 0.000 1.086 103 I HN 0.214 nan 8.210 nan 0.000 0.433 104 G N 0.187 108.996 108.800 0.015 0.000 2.421 104 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.216 104 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.216 104 G C 1.506 176.431 174.900 0.042 0.000 1.171 104 G CA 0.897 46.008 45.100 0.018 0.000 0.775 104 G HN 0.507 nan 8.290 nan 0.000 0.543 105 E N -0.011 120.212 120.200 0.038 0.000 2.046 105 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 105 E C 2.595 179.228 176.600 0.055 0.000 0.982 105 E CA 0.423 56.852 56.400 0.049 0.000 0.800 105 E CB -0.052 29.664 29.700 0.028 0.000 0.756 105 E HN 0.320 nan 8.360 nan 0.000 0.449 106 R N -0.065 120.461 120.500 0.043 0.000 2.115 106 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 106 R C 2.422 178.762 176.300 0.066 0.000 1.133 106 R CA 1.967 58.095 56.100 0.046 0.000 0.935 106 R CB -0.609 29.711 30.300 0.034 0.000 0.853 106 R HN 0.116 nan 8.270 nan 0.000 0.433 107 V N 0.191 120.144 119.914 0.065 0.000 2.332 107 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 107 V C 2.289 178.459 176.094 0.128 0.000 1.055 107 V CA 1.863 64.211 62.300 0.080 0.000 1.038 107 V CB -0.336 31.518 31.823 0.051 0.000 0.651 107 V HN 0.204 nan 8.190 nan 0.000 0.450 108 V N -0.273 119.724 119.914 0.138 0.000 2.287 108 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 108 V C 2.522 178.726 176.094 0.184 0.000 1.053 108 V CA 2.533 64.948 62.300 0.192 0.000 1.027 108 V CB -0.816 31.133 31.823 0.210 0.000 0.646 108 V HN 0.473 nan 8.190 nan 0.000 0.447 109 R N -0.048 120.531 120.500 0.131 0.000 2.096 109 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 109 R C 2.299 178.667 176.300 0.113 0.000 1.139 109 R CA 1.858 58.021 56.100 0.105 0.000 0.952 109 R CB -0.474 29.869 30.300 0.072 0.000 0.854 109 R HN 0.529 nan 8.270 nan 0.000 0.436 110 A N -0.610 122.282 122.820 0.119 0.000 1.897 110 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 110 A C 1.907 179.587 177.584 0.161 0.000 1.181 110 A CA 1.645 53.749 52.037 0.112 0.000 0.620 110 A CB -0.738 18.320 19.000 0.098 0.000 0.821 110 A HN 0.505 nan 8.150 nan 0.000 0.443 111 H N 0.154 119.290 119.070 0.109 0.000 2.319 111 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 111 H C 1.741 177.203 175.328 0.224 0.000 1.092 111 H CA 2.047 58.198 56.048 0.171 0.000 1.302 111 H CB -0.280 29.588 29.762 0.176 0.000 1.373 111 H HN 0.367 nan 8.280 nan 0.000 0.497 112 L N -0.220 121.115 121.223 0.187 0.000 2.141 112 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 112 L C 2.743 179.676 176.870 0.105 0.000 1.094 112 L CA 1.307 56.251 54.840 0.173 0.000 0.763 112 L CB -0.547 41.625 42.059 0.189 0.000 0.908 112 L HN 0.400 nan 8.230 nan 0.000 0.437 113 S N -0.510 115.231 115.700 0.068 0.000 2.355 113 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 113 S C 1.980 176.554 174.600 -0.044 0.000 1.031 113 S CA 1.119 59.333 58.200 0.023 0.000 0.993 113 S CB -0.693 62.523 63.200 0.027 0.000 0.859 113 S HN 0.132 nan 8.310 nan 0.000 0.453 114 V N 0.216 120.082 119.914 -0.080 0.000 2.282 114 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 114 V C 2.270 178.166 176.094 -0.331 0.000 1.057 114 V CA 2.196 64.374 62.300 -0.204 0.000 1.032 114 V CB -0.998 30.677 31.823 -0.247 0.000 0.645 114 V HN 0.640 nan 8.190 nan 0.000 0.447 115 W N 0.044 121.079 121.300 -0.441 0.000 2.476 115 W HA -0.052 4.608 4.660 -0.000 0.000 0.281 115 W C 2.326 178.396 176.519 -0.749 0.000 1.230 115 W CA 0.929 57.822 57.345 -0.752 0.000 1.287 115 W CB -0.202 28.560 29.460 -1.163 0.000 1.108 115 W HN 0.282 nan 8.180 nan 0.000 0.567 116 D N -0.035 120.248 120.400 -0.195 0.000 2.149 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 116 D C 1.487 177.766 176.300 -0.036 0.000 0.990 116 D CA 1.864 55.864 54.000 0.001 0.000 0.839 116 D CB -0.738 40.115 40.800 0.088 0.000 0.948 116 D HN 0.194 nan 8.370 nan 0.000 0.460 117 D N 0.393 120.739 120.400 -0.089 0.000 2.084 117 D HA -0.122 4.517 4.640 -0.000 0.000 0.196 117 D C 2.124 178.351 176.300 -0.121 0.000 0.985 117 D CA 0.826 54.770 54.000 -0.094 0.000 0.826 117 D CB -0.106 40.629 40.800 -0.109 0.000 0.978 117 D HN -0.044 nan 8.370 nan 0.000 0.456 118 V N 0.718 120.504 119.914 -0.213 0.000 2.255 118 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 118 V C 2.612 178.635 176.094 -0.119 0.000 1.051 118 V CA 2.299 64.454 62.300 -0.242 0.000 1.018 118 V CB -1.013 30.517 31.823 -0.488 0.000 0.641 118 V HN 0.427 nan 8.190 nan 0.000 0.445 119 S N 0.586 116.251 115.700 -0.057 0.000 2.507 119 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 119 S C 1.886 176.531 174.600 0.075 0.000 0.988 119 S CA 1.201 59.450 58.200 0.082 0.000 0.944 119 S CB -0.543 62.798 63.200 0.235 0.000 0.762 119 S HN 0.736 nan 8.310 nan 0.000 0.526 120 S N 0.672 116.391 115.700 0.032 0.000 2.603 120 S HA 0.190 4.659 4.470 -0.000 0.000 0.220 120 S C 0.623 175.227 174.600 0.007 0.000 0.967 120 S CA -0.583 57.633 58.200 0.027 0.000 0.920 120 S CB -0.295 62.914 63.200 0.016 0.000 0.773 120 S HN 0.502 nan 8.310 nan 0.000 0.529 121 R N 1.648 122.143 120.500 -0.009 0.000 2.278 121 R HA 0.369 4.709 4.340 -0.000 0.000 0.322 121 R C -2.198 174.100 176.300 -0.003 0.000 1.058 121 R CA -2.127 53.962 56.100 -0.018 0.000 0.991 121 R CB 0.957 31.230 30.300 -0.046 0.000 1.140 121 R HN 0.178 nan 8.270 nan 0.000 0.518 122 P HA -0.239 nan 4.420 nan 0.000 0.216 122 P C 0.975 178.286 177.300 0.018 0.000 1.150 122 P CA 1.290 64.401 63.100 0.019 0.000 0.843 122 P CB 0.350 32.060 31.700 0.017 0.000 0.787 123 A N -1.026 121.799 122.820 0.008 0.000 1.930 123 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 123 A C 1.432 179.019 177.584 0.005 0.000 1.175 123 A CA 0.844 52.888 52.037 0.012 0.000 0.627 123 A CB -1.219 17.785 19.000 0.007 0.000 0.815 123 A HN 0.089 nan 8.150 nan 0.000 0.443 129 R N 1.602 122.182 120.500 0.134 0.000 2.189 129 R HA 0.230 4.570 4.340 -0.000 0.000 0.218 129 R C 1.297 177.655 176.300 0.097 0.000 1.074 129 R CA 1.069 57.235 56.100 0.111 0.000 0.991 129 R CB -0.174 30.183 30.300 0.095 0.000 0.883 129 R HN 0.677 nan 8.270 nan 0.000 0.457 139 A N 0.379 123.221 122.820 0.038 0.000 1.861 139 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 139 A C 2.109 179.713 177.584 0.034 0.000 1.199 139 A CA 1.887 53.944 52.037 0.033 0.000 0.613 139 A CB -0.563 18.447 19.000 0.017 0.000 0.846 139 A HN 0.444 nan 8.150 nan 0.000 0.446 140 R N -0.835 119.675 120.500 0.017 0.000 2.139 140 R HA -0.134 4.205 4.340 -0.000 0.000 0.243 140 R C 2.193 178.524 176.300 0.051 0.000 1.145 140 R CA 1.501 57.611 56.100 0.018 0.000 0.976 140 R CB -1.565 28.724 30.300 -0.018 0.000 0.866 140 R HN 0.681 nan 8.270 nan 0.000 0.449 141 L N 1.146 122.418 121.223 0.081 0.000 2.095 141 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 141 L C 2.386 179.323 176.870 0.112 0.000 1.080 141 L CA 1.889 56.797 54.840 0.114 0.000 0.759 141 L CB -0.640 41.515 42.059 0.160 0.000 0.914 141 L HN 0.083 nan 8.230 nan 0.000 0.439 142 R N 0.299 120.864 120.500 0.108 0.000 2.096 142 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 142 R C 2.111 178.459 176.300 0.079 0.000 1.127 142 R CA 1.988 58.151 56.100 0.105 0.000 0.968 142 R CB -0.512 29.841 30.300 0.088 0.000 0.861 142 R HN 0.720 nan 8.270 nan 0.000 0.440 143 E N -0.108 120.128 120.200 0.060 0.000 2.072 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 143 E C 1.482 178.110 176.600 0.048 0.000 0.985 143 E CA 1.832 58.260 56.400 0.046 0.000 0.801 143 E CB -0.021 29.699 29.700 0.032 0.000 0.750 143 E HN 0.326 nan 8.360 nan 0.000 0.452 144 T N 0.724 115.310 114.554 0.053 0.000 2.684 144 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 144 T C 1.866 176.600 174.700 0.056 0.000 1.036 144 T CA 1.453 63.582 62.100 0.048 0.000 1.148 144 T CB -0.397 68.501 68.868 0.049 0.000 0.863 144 T HN 0.370 nan 8.240 nan 0.000 0.436 145 A N 1.892 124.761 122.820 0.081 0.000 1.877 145 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 145 A C 2.669 180.304 177.584 0.085 0.000 1.186 145 A CA 2.461 54.562 52.037 0.107 0.000 0.620 145 A CB -1.442 17.664 19.000 0.176 0.000 0.822 145 A HN 0.643 nan 8.150 nan 0.000 0.443 146 T N -2.340 112.257 114.554 0.072 0.000 2.759 146 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 146 T C 1.891 176.613 174.700 0.036 0.000 1.042 146 T CA 1.756 63.885 62.100 0.048 0.000 1.140 146 T CB -1.047 67.846 68.868 0.041 0.000 0.864 146 T HN 0.463 nan 8.240 nan 0.000 0.455 147 G N 1.739 110.560 108.800 0.036 0.000 2.433 147 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 147 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 147 G C 1.563 176.479 174.900 0.026 0.000 1.186 147 G CA 0.842 45.958 45.100 0.027 0.000 0.779 147 G HN 0.561 nan 8.290 nan 0.000 0.543 148 I N 0.524 121.113 120.570 0.032 0.000 2.151 148 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 148 I C 2.792 178.927 176.117 0.030 0.000 1.080 148 I CA 0.996 62.315 61.300 0.030 0.000 1.339 148 I CB -0.287 37.736 38.000 0.038 0.000 1.039 148 I HN 0.148 nan 8.210 nan 0.000 0.409 149 L N 0.331 121.574 121.223 0.034 0.000 2.017 149 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 149 L C 2.870 179.747 176.870 0.012 0.000 1.073 149 L CA 1.354 56.206 54.840 0.020 0.000 0.745 149 L CB -0.799 41.264 42.059 0.007 0.000 0.894 149 L HN 0.238 nan 8.230 nan 0.000 0.432 150 A N 0.300 123.128 122.820 0.014 0.000 1.908 150 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 150 A C 2.403 179.993 177.584 0.010 0.000 1.181 150 A CA 1.632 53.675 52.037 0.010 0.000 0.627 150 A CB -0.472 18.535 19.000 0.011 0.000 0.818 150 A HN 0.360 nan 8.150 nan 0.000 0.445 151 R N -0.643 119.864 120.500 0.012 0.000 2.090 151 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 151 R C 2.405 178.711 176.300 0.011 0.000 1.110 151 R CA 1.052 57.159 56.100 0.011 0.000 0.973 151 R CB -0.437 29.870 30.300 0.011 0.000 0.869 151 R HN 0.480 nan 8.270 nan 0.000 0.440 152 A N 0.797 123.625 122.820 0.013 0.000 2.015 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 152 A C 1.903 179.494 177.584 0.011 0.000 1.163 152 A CA 1.101 53.147 52.037 0.014 0.000 0.646 152 A CB -0.117 18.895 19.000 0.020 0.000 0.806 152 A HN 0.199 nan 8.150 nan 0.000 0.448 153 L N -2.054 119.174 121.223 0.009 0.000 2.701 153 L HA 0.185 4.524 4.340 -0.000 0.000 0.238 153 L C 2.214 179.086 176.870 0.004 0.000 1.106 153 L CA 0.443 55.286 54.840 0.006 0.000 0.898 153 L CB 0.158 42.219 42.059 0.003 0.000 1.188 153 L HN 0.401 nan 8.230 nan 0.000 0.508 154 G N -0.219 108.583 108.800 0.005 0.000 2.848 154 G HA2 0.004 3.964 3.960 -0.000 0.000 0.208 154 G HA3 0.004 3.964 3.960 -0.000 0.000 0.208 154 G C 0.979 175.881 174.900 0.003 0.000 1.152 154 G CA 0.580 45.682 45.100 0.003 0.000 0.789 154 G HN 0.391 nan 8.290 nan 0.000 0.531 155 G N -0.653 108.149 108.800 0.004 0.000 4.547 155 G HA2 0.417 4.377 3.960 -0.000 0.000 0.301 155 G HA3 0.417 4.377 3.960 -0.000 0.000 0.301 155 G C 0.091 174.993 174.900 0.003 0.000 1.240 155 G CA 0.031 45.133 45.100 0.003 0.000 0.970 155 G HN 0.156 nan 8.290 nan 0.000 0.574 156 V N -0.384 119.531 119.914 0.002 0.000 3.157 156 V HA 0.266 4.386 4.120 -0.000 0.000 0.253 156 V C 0.289 176.383 176.094 0.000 0.000 1.637 156 V CA 0.052 62.354 62.300 0.002 0.000 1.058 156 V CB 0.233 32.058 31.823 0.004 0.000 0.917 156 V HN 0.240 nan 8.190 nan 0.000 0.417 157 I N 2.171 122.741 120.570 -0.001 0.000 2.352 157 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 157 I C 1.433 177.548 176.117 -0.002 0.000 1.036 157 I CA 0.954 62.253 61.300 -0.003 0.000 1.336 157 I CB 1.552 39.549 38.000 -0.004 0.000 1.407 157 I HN 0.338 nan 8.210 nan 0.000 0.497 158 T N 0.752 115.304 114.554 -0.003 0.000 2.987 158 T HA 0.306 4.656 4.350 -0.000 0.000 0.248 158 T C 1.057 175.755 174.700 -0.002 0.000 0.997 158 T CA 0.281 62.380 62.100 -0.002 0.000 1.013 158 T CB -0.096 68.771 68.868 -0.001 0.000 1.077 158 T HN 0.548 nan 8.240 nan 0.000 0.483 159 G N 1.357 110.155 108.800 -0.003 0.000 2.928 159 G HA2 0.378 4.338 3.960 -0.000 0.000 0.163 159 G HA3 0.378 4.338 3.960 -0.000 0.000 0.163 159 G C -0.608 174.290 174.900 -0.003 0.000 1.573 159 G CA -0.478 44.620 45.100 -0.003 0.000 1.084 159 G HN 0.318 nan 8.290 nan 0.000 0.569 160 E N 0.863 121.061 120.200 -0.004 0.000 2.529 160 E HA 0.171 4.520 4.350 -0.000 0.000 0.259 160 E C -0.248 176.350 176.600 -0.004 0.000 0.966 160 E CA 0.610 57.008 56.400 -0.004 0.000 0.937 160 E CB 0.213 29.910 29.700 -0.004 0.000 0.923 160 E HN 0.476 nan 8.360 nan 0.000 0.468 161 D N -1.031 119.367 120.400 -0.004 0.000 2.708 161 D HA -0.237 4.403 4.640 -0.000 0.000 0.236 161 D C 0.313 176.611 176.300 -0.004 0.000 1.146 161 D CA 1.009 55.007 54.000 -0.004 0.000 0.662 161 D CB -1.508 39.289 40.800 -0.005 0.000 1.059 161 D HN 0.650 nan 8.370 nan 0.000 0.428 165 R N -0.096 120.399 120.500 -0.007 0.000 2.092 165 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 165 R C 1.725 178.019 176.300 -0.010 0.000 1.119 165 R CA 2.040 58.134 56.100 -0.011 0.000 0.970 165 R CB -0.265 30.028 30.300 -0.011 0.000 0.864 165 R HN 0.301 nan 8.270 nan 0.000 0.440 166 T N 1.036 115.586 114.554 -0.006 0.000 2.746 166 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 166 T C 1.308 176.006 174.700 -0.003 0.000 1.039 166 T CA 1.345 63.443 62.100 -0.005 0.000 1.142 166 T CB -0.205 68.662 68.868 -0.001 0.000 0.866 166 T HN 0.413 nan 8.240 nan 0.000 0.444 170 A N 0.469 123.281 122.820 -0.012 0.000 1.873 170 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 170 A C 2.112 179.700 177.584 0.007 0.000 1.193 170 A CA 3.282 55.313 52.037 -0.010 0.000 0.629 170 A CB -1.027 17.975 19.000 0.005 0.000 0.826 170 A HN 0.555 nan 8.150 nan 0.000 0.447 171 T N 0.114 114.677 114.554 0.016 0.000 2.665 171 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 171 T C 2.041 176.771 174.700 0.051 0.000 1.035 171 T CA 1.952 64.070 62.100 0.029 0.000 1.151 171 T CB -0.335 68.546 68.868 0.021 0.000 0.862 171 T HN 0.682 nan 8.240 nan 0.000 0.438 172 Q N 0.212 120.047 119.800 0.058 0.000 2.167 172 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 172 Q C 2.362 178.492 176.000 0.217 0.000 0.970 172 Q CA 0.963 56.854 55.803 0.146 0.000 0.855 172 Q CB -0.292 28.485 28.738 0.065 0.000 0.911 172 Q HN 0.469 nan 8.270 nan 0.000 0.438 173 L N -0.361 120.907 121.223 0.076 0.000 2.095 173 L HA -0.118 4.221 4.340 -0.000 0.000 0.204 173 L C 2.269 179.151 176.870 0.020 0.000 1.080 173 L CA 0.545 55.353 54.840 -0.054 0.000 0.759 173 L CB -0.323 41.504 42.059 -0.387 0.000 0.914 173 L HN 0.076 nan 8.230 nan 0.000 0.439 174 V N 0.276 120.220 119.914 0.050 0.000 2.343 174 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 174 V C 2.641 178.755 176.094 0.033 0.000 1.051 174 V CA 1.942 64.299 62.300 0.096 0.000 1.036 174 V CB -1.355 30.524 31.823 0.094 0.000 0.654 174 V HN 0.560 nan 8.190 nan 0.000 0.451 175 G N 0.203 109.024 108.800 0.034 0.000 2.459 175 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 175 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 175 G C 1.566 176.423 174.900 -0.072 0.000 1.183 175 G CA 1.253 46.356 45.100 0.007 0.000 0.776 175 G HN 0.423 nan 8.290 nan 0.000 0.552 176 L N 1.625 122.785 121.223 -0.105 0.000 1.978 176 L HA 0.087 4.427 4.340 -0.000 0.000 0.218 176 L C 2.200 178.911 176.870 -0.264 0.000 1.075 176 L CA 1.722 56.381 54.840 -0.301 0.000 0.767 176 L CB -1.051 40.791 42.059 -0.361 0.000 0.890 176 L HN 0.346 nan 8.230 nan 0.000 0.434 181 Y N -0.253 119.892 120.300 -0.259 0.000 2.522 181 Y HA 0.252 4.802 4.550 -0.000 0.000 0.277 181 Y C 1.907 177.772 175.900 -0.058 0.000 1.104 181 Y CA 0.753 58.762 58.100 -0.153 0.000 1.260 181 Y CB 0.650 38.993 38.460 -0.196 0.000 1.151 181 Y HN -0.118 nan 8.280 nan 0.000 0.539 182 V N -0.915 119.008 119.914 0.014 0.000 2.492 182 V HA 0.066 4.186 4.120 -0.000 0.000 0.241 182 V C 2.151 178.273 176.094 0.048 0.000 1.041 182 V CA 1.401 63.736 62.300 0.059 0.000 1.057 182 V CB -0.851 31.005 31.823 0.054 0.000 0.711 182 V HN 0.280 nan 8.190 nan 0.000 0.468 183 A N -1.463 121.362 122.820 0.009 0.000 2.178 183 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 183 A C 1.105 178.737 177.584 0.080 0.000 1.157 183 A CA 0.655 52.707 52.037 0.026 0.000 0.780 183 A CB -0.618 18.379 19.000 -0.005 0.000 0.828 183 A HN 0.814 nan 8.150 nan 0.000 0.476 184 H N -2.001 117.020 119.070 -0.081 0.000 2.756 184 H HA -0.146 4.410 4.556 -0.000 0.000 0.315 184 H C -0.284 174.996 175.328 -0.080 0.000 1.210 184 H CA 0.418 56.415 56.048 -0.085 0.000 1.150 184 H CB -1.773 27.959 29.762 -0.051 0.000 1.463 184 H HN 0.453 nan 8.280 nan 0.000 0.427 185 L N 1.603 122.736 121.223 -0.150 0.000 2.418 185 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 185 L C 0.040 176.782 176.870 -0.213 0.000 1.135 185 L CA 0.094 54.852 54.840 -0.136 0.000 0.870 185 L CB 0.540 42.529 42.059 -0.116 0.000 1.154 185 L HN 0.211 nan 8.230 nan 0.000 0.462 186 E N 6.293 126.396 120.200 -0.160 0.000 2.277 186 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 186 E C -1.655 174.884 176.600 -0.103 0.000 1.022 186 E CA -1.596 54.711 56.400 -0.156 0.000 0.853 186 E CB 0.778 30.415 29.700 -0.104 0.000 1.086 186 E HN 0.522 nan 8.360 nan 0.000 0.397 187 P HA 0.113 nan 4.420 nan 0.000 0.249 187 P C 1.325 178.537 177.300 -0.147 0.000 1.229 187 P CA 0.104 63.138 63.100 -0.110 0.000 0.788 187 P CB 0.438 32.095 31.700 -0.072 0.000 1.072 188 L N 0.097 121.218 121.223 -0.171 0.000 2.012 188 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 188 L C 2.284 178.983 176.870 -0.285 0.000 1.073 188 L CA 1.863 56.578 54.840 -0.207 0.000 0.748 188 L CB -0.776 41.150 42.059 -0.222 0.000 0.891 188 L HN 0.007 nan 8.230 nan 0.000 0.431 189 A N -1.353 121.243 122.820 -0.373 0.000 1.940 189 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 189 A C 2.222 179.603 177.584 -0.339 0.000 1.176 189 A CA 2.222 53.974 52.037 -0.474 0.000 0.631 189 A CB -0.402 18.118 19.000 -0.799 0.000 0.814 189 A HN 0.490 nan 8.150 nan 0.000 0.446 190 S N -1.009 114.538 115.700 -0.254 0.000 2.540 190 S HA 0.517 4.987 4.470 -0.000 0.000 0.218 190 S C 0.873 175.417 174.600 -0.093 0.000 0.977 190 S CA 0.128 58.245 58.200 -0.137 0.000 0.918 190 S CB -0.050 63.093 63.200 -0.095 0.000 0.806 190 S HN 0.760 nan 8.310 nan 0.000 0.496 191 A N 1.915 124.671 122.820 -0.107 0.000 2.406 191 A HA 0.268 4.588 4.320 -0.000 0.000 0.243 191 A C 0.295 177.856 177.584 -0.039 0.000 1.082 191 A CA -0.306 51.696 52.037 -0.059 0.000 0.786 191 A CB 0.083 19.053 19.000 -0.050 0.000 1.029 191 A HN 0.244 nan 8.150 nan 0.000 0.495 192 D N 0.186 120.580 120.400 -0.010 0.000 2.399 192 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 192 D C 1.309 177.614 176.300 0.009 0.000 1.133 192 D CA 0.538 54.540 54.000 0.004 0.000 0.890 192 D CB 1.020 41.826 40.800 0.010 0.000 1.201 192 D HN 0.489 nan 8.370 nan 0.000 0.432 193 T N 1.910 116.476 114.554 0.021 0.000 2.635 193 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 193 T C 1.487 176.204 174.700 0.028 0.000 1.040 193 T CA 1.812 63.933 62.100 0.035 0.000 1.156 193 T CB -0.257 68.638 68.868 0.046 0.000 0.863 193 T HN 0.448 nan 8.240 nan 0.000 0.430 194 D N 0.322 120.731 120.400 0.016 0.000 2.097 194 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 194 D C 2.562 178.851 176.300 -0.020 0.000 0.984 194 D CA 1.448 55.448 54.000 0.001 0.000 0.826 194 D CB -0.775 40.022 40.800 -0.005 0.000 0.973 194 D HN 0.548 nan 8.370 nan 0.000 0.460 195 T N 0.469 115.018 114.554 -0.008 0.000 2.652 195 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 195 T C 2.285 177.017 174.700 0.054 0.000 1.039 195 T CA 1.288 63.391 62.100 0.005 0.000 1.153 195 T CB -0.579 68.327 68.868 0.064 0.000 0.863 195 T HN 0.164 nan 8.240 nan 0.000 0.428 196 V N 1.868 121.817 119.914 0.059 0.000 2.261 196 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 196 V C 2.964 179.123 176.094 0.108 0.000 1.047 196 V CA 1.730 64.074 62.300 0.073 0.000 1.015 196 V CB -1.420 30.401 31.823 -0.004 0.000 0.642 196 V HN 0.564 nan 8.190 nan 0.000 0.446 197 A N 0.055 122.920 122.820 0.075 0.000 1.884 197 A HA -0.354 3.966 4.320 -0.000 0.000 0.219 197 A C 2.381 180.000 177.584 0.058 0.000 1.197 197 A CA 2.668 54.755 52.037 0.083 0.000 0.637 197 A CB -0.708 18.326 19.000 0.057 0.000 0.827 197 A HN 0.511 nan 8.150 nan 0.000 0.450 198 R N -1.710 118.777 120.500 -0.022 0.000 2.097 198 R HA -0.205 4.135 4.340 -0.000 0.000 0.236 198 R C 2.293 178.557 176.300 -0.060 0.000 1.135 198 R CA 2.060 58.096 56.100 -0.107 0.000 0.934 198 R CB -0.390 29.743 30.300 -0.279 0.000 0.846 198 R HN 0.718 nan 8.270 nan 0.000 0.431 199 H N -1.658 117.456 119.070 0.072 0.000 2.317 199 H HA -0.098 4.458 4.556 -0.000 0.000 0.304 199 H C 1.817 177.204 175.328 0.099 0.000 1.067 199 H CA 1.508 57.598 56.048 0.071 0.000 1.352 199 H CB -0.574 29.230 29.762 0.070 0.000 1.398 199 H HN 0.274 nan 8.280 nan 0.000 0.510 200 Y N 1.411 121.786 120.300 0.126 0.000 2.242 200 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 200 Y C 2.671 178.598 175.900 0.045 0.000 1.137 200 Y CA 1.195 59.335 58.100 0.066 0.000 1.181 200 Y CB -0.498 37.993 38.460 0.051 0.000 0.989 200 Y HN 0.219 nan 8.280 nan 0.000 0.527 201 G N -0.016 108.886 108.800 0.170 0.000 2.503 201 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.221 201 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.221 201 G C 1.811 176.716 174.900 0.008 0.000 1.131 201 G CA 1.158 46.303 45.100 0.075 0.000 0.756 201 G HN 0.347 nan 8.290 nan 0.000 0.572 202 R N 0.264 120.769 120.500 0.008 0.000 2.096 202 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 202 R C 3.001 179.262 176.300 -0.064 0.000 1.127 202 R CA 1.148 57.239 56.100 -0.015 0.000 0.968 202 R CB -0.272 30.037 30.300 0.014 0.000 0.861 202 R HN 0.389 nan 8.270 nan 0.000 0.440 203 A N 0.212 122.949 122.820 -0.139 0.000 1.929 203 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 203 A C 2.227 179.695 177.584 -0.193 0.000 1.176 203 A CA 0.983 52.889 52.037 -0.218 0.000 0.628 203 A CB -0.159 18.573 19.000 -0.446 0.000 0.816 203 A HN 0.113 nan 8.150 nan 0.000 0.444 204 V N -0.296 119.514 119.914 -0.175 0.000 2.453 204 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 204 V C 2.669 178.729 176.094 -0.057 0.000 1.048 204 V CA 2.161 64.401 62.300 -0.100 0.000 1.049 204 V CB -0.653 31.143 31.823 -0.045 0.000 0.672 204 V HN 0.671 nan 8.190 nan 0.000 0.457 205 Q N 0.924 120.697 119.800 -0.045 0.000 2.050 205 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 205 Q C 2.171 178.153 176.000 -0.031 0.000 0.980 205 Q CA 2.135 57.921 55.803 -0.027 0.000 0.840 205 Q CB -0.652 28.076 28.738 -0.017 0.000 0.898 205 Q HN 0.572 nan 8.270 nan 0.000 0.424 206 A N 0.163 122.959 122.820 -0.041 0.000 2.032 206 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 206 A C 1.847 179.409 177.584 -0.037 0.000 1.165 206 A CA 1.534 53.548 52.037 -0.038 0.000 0.645 206 A CB -0.616 18.356 19.000 -0.047 0.000 0.807 206 A HN 0.465 nan 8.150 nan 0.000 0.453 207 I N -0.739 119.805 120.570 -0.044 0.000 2.339 207 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 207 I C 2.514 178.616 176.117 -0.025 0.000 1.096 207 I CA 0.848 62.126 61.300 -0.037 0.000 1.408 207 I CB -1.315 36.659 38.000 -0.043 0.000 1.092 207 I HN 0.136 nan 8.210 nan 0.000 0.423 208 V N 1.173 121.073 119.914 -0.024 0.000 2.287 208 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 208 V C 2.416 178.503 176.094 -0.013 0.000 1.053 208 V CA 2.428 64.718 62.300 -0.015 0.000 1.027 208 V CB -1.198 30.618 31.823 -0.012 0.000 0.646 208 V HN 0.588 nan 8.190 nan 0.000 0.447 209 T N -2.335 112.211 114.554 -0.014 0.000 3.169 209 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 209 T C 0.462 175.155 174.700 -0.012 0.000 1.111 209 T CA 0.852 62.945 62.100 -0.011 0.000 1.010 209 T CB -0.663 68.199 68.868 -0.010 0.000 0.984 209 T HN 0.615 nan 8.240 nan 0.000 0.537 210 D N -0.557 119.835 120.400 -0.014 0.000 2.739 210 D HA 0.678 5.318 4.640 -0.000 0.000 0.335 210 D C 0.181 176.473 176.300 -0.012 0.000 1.216 210 D CA 0.066 54.058 54.000 -0.014 0.000 0.808 210 D CB 0.061 40.851 40.800 -0.017 0.000 1.121 210 D HN 0.869 nan 8.370 nan 0.000 0.499 211 R N 0.000 120.494 120.500 -0.010 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 nan 56.100 nan 0.000 0.921 211 R CB 0.000 nan 30.300 nan 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535