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 2cua_1_A DATA FIRST_RESID 47 DATA SEQUENCE AGKLERVDPT TVRQEGPWAD PAQAVVQTGP NQYTVYVLAF AFGYQPNPIE DATA SEQUENCE VPQGAEIVFK ITSPDVIHGF HVEGTNINVE VLPGEVSTVR YTFKRPGEYR DATA SEQUENCE IICNQYCGLG HQNMFGTIVV KE 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 47 A HA 0.000 nan 4.320 nan 0.000 0.244 47 A C 0.000 177.605 177.584 0.034 0.000 1.274 47 A CA 0.000 52.053 52.037 0.027 0.000 0.836 47 A CB 0.000 19.015 19.000 0.026 0.000 0.831 48 G N 0.314 109.137 108.800 0.038 0.000 2.727 48 G HA2 0.417 4.463 3.960 0.142 0.000 0.212 48 G HA3 0.417 4.463 3.960 0.142 0.000 0.212 48 G C 0.964 175.887 174.900 0.039 0.000 2.076 48 G CA 0.851 45.971 45.100 0.033 0.000 0.744 48 G HN 0.362 nan 8.290 nan 0.000 0.775 49 K N -0.152 120.278 120.400 0.050 0.000 2.107 49 K HA 0.349 4.755 4.320 0.142 0.000 0.211 49 K C 0.716 177.369 176.600 0.089 0.000 1.024 49 K CA 0.014 56.337 56.287 0.060 0.000 0.953 49 K CB -0.740 31.793 32.500 0.056 0.000 0.831 49 K HN 0.106 nan 8.250 nan 0.000 0.454 50 L N 1.812 123.109 121.223 0.124 0.000 2.410 50 L HA 0.029 4.454 4.340 0.142 0.000 0.273 50 L C 0.985 177.944 176.870 0.148 0.000 1.152 50 L CA 0.107 55.055 54.840 0.181 0.000 0.855 50 L CB 0.956 43.195 42.059 0.300 0.000 1.129 50 L HN 0.368 nan 8.230 nan 0.000 0.463 51 E N 2.290 122.567 120.200 0.128 0.000 3.155 51 E HA 0.137 4.572 4.350 0.142 0.000 0.208 51 E C 0.037 176.682 176.600 0.075 0.000 1.060 51 E CA 0.007 56.462 56.400 0.092 0.000 1.522 51 E CB 0.528 30.268 29.700 0.067 0.000 1.433 51 E HN 0.302 nan 8.360 nan 0.000 0.709 52 R N 1.125 121.667 120.500 0.069 0.000 2.589 52 R HA 0.594 5.020 4.340 0.142 0.000 0.293 52 R C -0.853 175.477 176.300 0.050 0.000 0.963 52 R CA -0.478 55.648 56.100 0.043 0.000 0.905 52 R CB 1.354 31.674 30.300 0.032 0.000 1.144 52 R HN 0.095 nan 8.270 nan 0.000 0.459 53 V N -0.472 119.446 119.914 0.005 0.000 3.188 53 V HA 0.442 4.647 4.120 0.142 0.000 0.305 53 V C -0.925 175.144 176.094 -0.042 0.000 1.232 53 V CA -1.180 61.114 62.300 -0.011 0.000 1.043 53 V CB 2.116 33.886 31.823 -0.088 0.000 1.068 53 V HN 0.679 nan 8.190 nan 0.000 0.439 54 D N 2.898 123.277 120.400 -0.035 0.000 2.347 54 D HA 0.447 5.173 4.640 0.142 0.000 0.235 54 D C -1.549 174.711 176.300 -0.066 0.000 1.149 54 D CA -1.970 52.008 54.000 -0.038 0.000 0.850 54 D CB 2.194 42.985 40.800 -0.016 0.000 1.061 54 D HN 0.459 nan 8.370 nan 0.000 0.487 55 P HA -0.128 nan 4.420 nan 0.000 0.220 55 P C 1.186 178.445 177.300 -0.069 0.000 1.148 55 P CA 1.080 64.127 63.100 -0.088 0.000 0.803 55 P CB 0.040 31.697 31.700 -0.072 0.000 0.782 56 T N -3.463 111.061 114.554 -0.049 0.000 3.014 56 T HA -0.027 4.409 4.350 0.142 0.000 0.263 56 T C 1.544 176.222 174.700 -0.036 0.000 1.078 56 T CA 1.650 63.726 62.100 -0.040 0.000 1.135 56 T CB -1.288 67.562 68.868 -0.030 0.000 0.895 56 T HN 0.210 nan 8.240 nan 0.000 0.480 57 T N -1.278 113.257 114.554 -0.031 0.000 3.010 57 T HA 0.299 4.735 4.350 0.142 0.000 0.257 57 T C 1.697 176.390 174.700 -0.012 0.000 1.020 57 T CA 0.256 62.345 62.100 -0.019 0.000 0.938 57 T CB -0.114 68.750 68.868 -0.007 0.000 1.049 57 T HN 0.121 nan 8.240 nan 0.000 0.522 58 V N 2.089 121.983 119.914 -0.033 0.000 2.428 58 V HA -0.220 3.986 4.120 0.142 0.000 0.255 58 V C 2.396 178.504 176.094 0.023 0.000 1.080 58 V CA 1.906 64.190 62.300 -0.027 0.000 1.083 58 V CB -0.539 31.186 31.823 -0.164 0.000 0.665 58 V HN 0.495 nan 8.190 nan 0.000 0.461 59 R N -1.020 119.474 120.500 -0.011 0.000 2.297 59 R HA 0.050 4.475 4.340 0.142 0.000 0.197 59 R C 1.871 178.170 176.300 -0.000 0.000 0.943 59 R CA 0.990 57.084 56.100 -0.010 0.000 1.038 59 R CB 0.147 30.410 30.300 -0.061 0.000 0.957 59 R HN 0.771 nan 8.270 nan 0.000 0.484 60 Q N -0.314 119.488 119.800 0.004 0.000 2.210 60 Q HA 0.113 4.539 4.340 0.142 0.000 0.252 60 Q C -0.591 175.414 176.000 0.008 0.000 0.811 60 Q CA 0.141 55.944 55.803 0.000 0.000 0.953 60 Q CB 1.024 29.756 28.738 -0.010 0.000 1.136 60 Q HN 0.196 nan 8.270 nan 0.000 0.491 61 E N 0.696 120.908 120.200 0.020 0.000 2.256 61 E HA 0.638 5.074 4.350 0.142 0.000 0.268 61 E C -0.250 176.376 176.600 0.043 0.000 0.877 61 E CA -0.616 55.796 56.400 0.020 0.000 0.757 61 E CB 2.136 31.845 29.700 0.014 0.000 1.183 61 E HN 0.292 nan 8.360 nan 0.000 0.418 62 G N 2.994 111.805 108.800 0.018 0.000 2.498 62 G HA2 -0.166 3.880 3.960 0.142 0.000 0.651 62 G HA3 -0.166 3.880 3.960 0.142 0.000 0.651 62 G C -2.373 172.488 174.900 -0.064 0.000 1.284 62 G CA -0.782 44.324 45.100 0.010 0.000 0.950 62 G HN 0.426 nan 8.290 nan 0.000 0.511 63 P HA 0.032 nan 4.420 nan 0.000 0.222 63 P C 1.279 178.209 177.300 -0.616 0.000 1.147 63 P CA 1.481 64.132 63.100 -0.748 0.000 0.790 63 P CB 0.069 30.752 31.700 -1.695 0.000 0.780 64 W N -1.249 119.936 121.300 -0.191 0.000 3.290 64 W HA 0.365 5.104 4.660 0.132 0.000 0.287 64 W C 1.833 178.330 176.519 -0.037 0.000 1.288 64 W CA 0.288 57.611 57.345 -0.038 0.000 1.725 64 W CB -0.418 29.060 29.460 0.030 0.000 1.103 64 W HN -0.017 nan 8.180 nan 0.000 0.670 65 A N 0.142 123.040 122.820 0.131 0.000 1.930 65 A HA -0.120 4.286 4.320 0.142 0.000 0.215 65 A C 0.607 178.213 177.584 0.036 0.000 1.176 65 A CA 1.273 53.353 52.037 0.072 0.000 0.632 65 A CB -0.414 18.608 19.000 0.037 0.000 0.819 65 A HN 0.009 nan 8.150 nan 0.000 0.445 66 D N -1.106 119.300 120.400 0.010 0.000 2.454 66 D HA 0.396 5.121 4.640 0.142 0.000 0.225 66 D C -2.161 174.150 176.300 0.020 0.000 1.081 66 D CA -2.345 51.659 54.000 0.007 0.000 0.864 66 D CB 1.363 42.156 40.800 -0.011 0.000 1.040 66 D HN -0.031 nan 8.370 nan 0.000 0.517 67 P HA -0.011 nan 4.420 nan 0.000 0.225 67 P C 0.974 178.305 177.300 0.051 0.000 1.148 67 P CA 0.593 63.733 63.100 0.066 0.000 0.779 67 P CB 0.243 31.988 31.700 0.075 0.000 0.780 68 A N -0.162 122.677 122.820 0.031 0.000 2.067 68 A HA -0.175 4.231 4.320 0.142 0.000 0.219 68 A C 1.794 179.391 177.584 0.022 0.000 1.158 68 A CA 1.242 53.294 52.037 0.025 0.000 0.661 68 A CB -0.881 18.129 19.000 0.016 0.000 0.801 68 A HN 0.259 nan 8.150 nan 0.000 0.452 69 Q N -0.982 118.828 119.800 0.016 0.000 2.201 69 Q HA 0.427 4.853 4.340 0.142 0.000 0.236 69 Q C 1.495 177.513 176.000 0.031 0.000 0.857 69 Q CA 0.206 56.015 55.803 0.010 0.000 1.025 69 Q CB 0.352 29.078 28.738 -0.021 0.000 1.124 69 Q HN 0.607 nan 8.270 nan 0.000 0.473 70 A N 0.307 123.160 122.820 0.055 0.000 1.969 70 A HA -0.005 4.401 4.320 0.142 0.000 0.218 70 A C 1.061 178.714 177.584 0.114 0.000 1.169 70 A CA 0.702 52.800 52.037 0.102 0.000 0.635 70 A CB 0.288 19.354 19.000 0.111 0.000 0.810 70 A HN 0.189 nan 8.150 nan 0.000 0.445 71 V N 1.079 121.030 119.914 0.062 0.000 2.364 71 V HA 0.409 4.614 4.120 0.142 0.000 0.272 71 V C -0.640 175.512 176.094 0.097 0.000 1.036 71 V CA -0.413 61.912 62.300 0.042 0.000 0.880 71 V CB 1.156 32.960 31.823 -0.032 0.000 0.991 71 V HN 0.097 nan 8.190 nan 0.000 0.460 72 V N 4.993 124.982 119.914 0.124 0.000 2.444 72 V HA 0.355 4.560 4.120 0.142 0.000 0.294 72 V C 0.025 176.190 176.094 0.118 0.000 1.022 72 V CA -0.630 61.745 62.300 0.125 0.000 0.850 72 V CB 1.657 33.561 31.823 0.136 0.000 0.992 72 V HN 0.951 nan 8.190 nan 0.000 0.426 73 Q N 2.456 122.310 119.800 0.090 0.000 2.297 73 Q HA 0.219 4.644 4.340 0.142 0.000 0.267 73 Q C 0.703 176.617 176.000 -0.144 0.000 1.006 73 Q CA 0.433 56.134 55.803 -0.170 0.000 0.896 73 Q CB 1.090 29.675 28.738 -0.255 0.000 1.186 73 Q HN 0.962 nan 8.270 nan 0.000 0.392 74 T N 0.137 114.577 114.554 -0.189 0.000 3.043 74 T HA 0.500 4.935 4.350 0.142 0.000 0.272 74 T C 0.251 174.871 174.700 -0.133 0.000 0.990 74 T CA 0.044 62.072 62.100 -0.121 0.000 0.897 74 T CB 0.786 69.600 68.868 -0.091 0.000 1.111 74 T HN 0.584 nan 8.240 nan 0.000 0.529 75 G N 1.546 110.230 108.800 -0.193 0.000 2.576 75 G HA2 0.530 4.575 3.960 0.142 0.000 0.290 75 G HA3 0.530 4.575 3.960 0.142 0.000 0.290 75 G C -2.514 172.273 174.900 -0.189 0.000 1.442 75 G CA -1.075 43.931 45.100 -0.156 0.000 0.792 75 G HN -0.236 nan 8.290 nan 0.000 0.491 76 P HA -0.104 nan 4.420 nan 0.000 0.217 76 P C 0.587 177.803 177.300 -0.140 0.000 1.148 76 P CA 1.331 64.361 63.100 -0.117 0.000 0.828 76 P CB 0.359 32.015 31.700 -0.073 0.000 0.783 77 N N -0.749 117.865 118.700 -0.142 0.000 2.610 77 N HA 0.089 4.914 4.740 0.142 0.000 0.307 77 N C -0.882 174.539 175.510 -0.147 0.000 1.813 77 N CA -0.253 52.725 53.050 -0.121 0.000 0.901 77 N CB 0.242 38.700 38.487 -0.048 0.000 1.354 77 N HN 0.003 nan 8.380 nan 0.000 0.491 78 Q N 0.855 120.471 119.800 -0.306 0.000 2.309 78 Q HA 0.280 4.705 4.340 0.142 0.000 0.273 78 Q C -1.782 173.960 176.000 -0.429 0.000 1.040 78 Q CA -0.572 55.089 55.803 -0.237 0.000 0.834 78 Q CB 1.395 30.040 28.738 -0.154 0.000 1.345 78 Q HN 0.223 nan 8.270 nan 0.000 0.414 79 Y N 0.672 120.913 120.300 -0.099 0.000 2.409 79 Y HA 0.404 5.041 4.550 0.145 0.000 0.343 79 Y C -0.064 175.718 175.900 -0.196 0.000 0.973 79 Y CA -0.555 57.471 58.100 -0.124 0.000 1.064 79 Y CB 2.679 41.068 38.460 -0.117 0.000 1.207 79 Y HN 0.428 nan 8.280 nan 0.000 0.452 80 T N 3.464 117.977 114.554 -0.069 0.000 2.837 80 T HA 0.546 4.981 4.350 0.142 0.000 0.285 80 T C -0.762 173.751 174.700 -0.312 0.000 0.984 80 T CA -0.578 61.366 62.100 -0.260 0.000 1.049 80 T CB 0.783 69.450 68.868 -0.335 0.000 0.947 80 T HN 0.308 nan 8.240 nan 0.000 0.472 81 V N 4.266 123.925 119.914 -0.426 0.000 2.407 81 V HA 0.314 4.519 4.120 0.142 0.000 0.291 81 V C -1.083 174.801 176.094 -0.350 0.000 1.018 81 V CA -1.009 61.117 62.300 -0.291 0.000 0.842 81 V CB 0.729 32.425 31.823 -0.212 0.000 0.996 81 V HN 0.813 nan 8.190 nan 0.000 0.426 82 Y N 3.784 123.978 120.300 -0.177 0.000 2.452 82 Y HA 0.440 5.073 4.550 0.138 0.000 0.348 82 Y C 0.323 176.227 175.900 0.007 0.000 0.985 82 Y CA -0.321 57.557 58.100 -0.370 0.000 1.214 82 Y CB 1.075 38.995 38.460 -0.901 0.000 1.136 82 Y HN 0.390 nan 8.280 nan 0.000 0.523 83 V N 5.731 125.890 119.914 0.409 0.000 2.435 83 V HA 0.290 4.496 4.120 0.142 0.000 0.290 83 V C -0.525 175.931 176.094 0.604 0.000 1.030 83 V CA -0.931 61.633 62.300 0.440 0.000 0.881 83 V CB 1.714 33.655 31.823 0.196 0.000 0.983 83 V HN 0.446 nan 8.190 nan 0.000 0.445 84 L N 4.773 126.313 121.223 0.528 0.000 2.272 84 L HA 0.787 5.212 4.340 0.142 0.000 0.289 84 L C 0.378 177.450 176.870 0.338 0.000 1.032 84 L CA -0.095 54.961 54.840 0.360 0.000 0.810 84 L CB 1.117 43.377 42.059 0.334 0.000 1.205 84 L HN 0.773 nan 8.230 nan 0.000 0.422 85 A N 5.895 128.812 122.820 0.162 0.000 2.252 85 A HA 0.692 5.098 4.320 0.142 0.000 0.309 85 A C -0.823 176.576 177.584 -0.309 0.000 1.285 85 A CA -0.375 51.560 52.037 -0.170 0.000 0.900 85 A CB -0.220 18.780 19.000 -0.000 0.000 1.157 85 A HN 0.665 nan 8.150 nan 0.000 0.536 86 F N 0.363 119.923 119.950 -0.649 0.000 2.675 86 F HA 0.831 5.405 4.527 0.079 0.000 0.324 86 F C 0.053 175.481 175.800 -0.620 0.000 1.106 86 F CA -1.315 56.406 58.000 -0.465 0.000 0.970 86 F CB 1.378 40.227 39.000 -0.251 0.000 1.385 86 F HN 0.570 nan 8.300 nan 0.000 0.489 87 A N 1.309 123.969 122.820 -0.267 0.000 2.310 87 A HA 0.661 5.067 4.320 0.142 0.000 0.300 87 A C -1.679 175.505 177.584 -0.667 0.000 1.269 87 A CA -0.173 51.269 52.037 -0.991 0.000 0.909 87 A CB -0.899 17.161 19.000 -1.566 0.000 1.144 87 A HN 0.565 nan 8.150 nan 0.000 0.540 88 F N 2.381 122.266 119.950 -0.109 0.000 2.676 88 F HA 0.618 5.211 4.527 0.111 0.000 0.371 88 F C 0.737 176.148 175.800 -0.649 0.000 1.141 88 F CA 0.224 57.998 58.000 -0.377 0.000 1.133 88 F CB 1.867 40.739 39.000 -0.214 0.000 1.376 88 F HN 0.924 nan 8.300 nan 0.000 0.491 89 G N 0.811 108.903 108.800 -1.180 0.000 2.321 89 G HA2 0.428 4.473 3.960 0.142 0.000 0.296 89 G HA3 0.428 4.473 3.960 0.142 0.000 0.296 89 G C -2.431 171.536 174.900 -1.555 0.000 1.287 89 G CA -0.744 43.703 45.100 -1.089 0.000 0.846 89 G HN 0.094 nan 8.290 nan 0.000 0.508 90 Y N -0.118 119.937 120.300 -0.408 0.000 2.512 90 Y HA 0.724 5.345 4.550 0.117 0.000 0.348 90 Y C 0.100 176.148 175.900 0.247 0.000 0.990 90 Y CA -0.732 57.338 58.100 -0.050 0.000 1.033 90 Y CB 2.653 41.163 38.460 0.083 0.000 1.259 90 Y HN 0.627 nan 8.280 nan 0.000 0.461 91 Q N 5.284 125.396 119.800 0.519 0.000 2.337 91 Q HA 0.535 4.961 4.340 0.142 0.000 0.270 91 Q C -3.095 173.115 176.000 0.349 0.000 1.043 91 Q CA -2.299 53.752 55.803 0.413 0.000 0.794 91 Q CB 3.109 32.074 28.738 0.379 0.000 1.281 91 Q HN 0.307 nan 8.270 nan 0.000 0.446 92 P HA 0.213 nan 4.420 nan 0.000 0.277 92 P C -1.351 176.077 177.300 0.214 0.000 1.271 92 P CA -0.395 62.832 63.100 0.210 0.000 0.795 92 P CB 0.776 32.563 31.700 0.146 0.000 1.101 93 N N -0.116 118.688 118.700 0.173 0.000 2.549 93 N HA 0.311 5.136 4.740 0.142 0.000 0.290 93 N C -2.439 173.132 175.510 0.102 0.000 1.122 93 N CA -1.189 51.952 53.050 0.151 0.000 0.885 93 N CB 1.029 39.624 38.487 0.181 0.000 1.455 93 N HN 0.294 nan 8.380 nan 0.000 0.521 94 P HA 0.373 nan 4.420 nan 0.000 0.278 94 P C -0.659 176.679 177.300 0.064 0.000 1.258 94 P CA -0.410 62.727 63.100 0.063 0.000 0.811 94 P CB 1.631 33.348 31.700 0.028 0.000 1.063 95 I N 1.345 121.955 120.570 0.067 0.000 2.371 95 I HA 0.129 4.385 4.170 0.142 0.000 0.290 95 I C 0.804 176.915 176.117 -0.010 0.000 1.028 95 I CA -0.211 61.128 61.300 0.066 0.000 1.345 95 I CB 0.412 38.505 38.000 0.154 0.000 1.407 95 I HN 0.255 nan 8.210 nan 0.000 0.501 96 E N 7.347 127.519 120.200 -0.046 0.000 2.145 96 E HA 0.579 5.014 4.350 0.142 0.000 0.270 96 E C -0.994 175.505 176.600 -0.168 0.000 0.906 96 E CA -0.726 55.617 56.400 -0.095 0.000 0.761 96 E CB 2.303 31.958 29.700 -0.075 0.000 1.116 96 E HN 0.412 nan 8.360 nan 0.000 0.408 97 V N -0.698 119.097 119.914 -0.197 0.000 3.078 97 V HA 0.646 4.852 4.120 0.142 0.000 0.311 97 V C -2.877 173.102 176.094 -0.191 0.000 1.138 97 V CA -2.886 59.257 62.300 -0.261 0.000 1.007 97 V CB 1.932 33.623 31.823 -0.220 0.000 1.045 97 V HN 0.456 nan 8.190 nan 0.000 0.432 98 P HA 0.329 nan 4.420 nan 0.000 0.282 98 P C -0.986 176.330 177.300 0.028 0.000 1.249 98 P CA -0.326 62.739 63.100 -0.058 0.000 0.806 98 P CB 0.845 32.533 31.700 -0.020 0.000 0.984 99 Q N 0.970 120.800 119.800 0.049 0.000 2.352 99 Q HA 0.400 4.825 4.340 0.142 0.000 0.260 99 Q C 0.772 176.828 176.000 0.093 0.000 0.976 99 Q CA 0.159 56.022 55.803 0.100 0.000 0.881 99 Q CB -0.113 28.684 28.738 0.099 0.000 1.235 99 Q HN 0.799 nan 8.270 nan 0.000 0.419 100 G N 1.073 109.933 108.800 0.099 0.000 2.217 100 G HA2 -0.289 3.757 3.960 0.142 0.000 0.246 100 G HA3 -0.289 3.757 3.960 0.142 0.000 0.246 100 G C 0.198 175.135 174.900 0.062 0.000 0.990 100 G CA -0.076 45.060 45.100 0.061 0.000 0.627 100 G HN 1.196 nan 8.290 nan 0.000 0.522 101 A N 0.299 123.184 122.820 0.108 0.000 2.327 101 A HA 0.660 5.065 4.320 0.142 0.000 0.283 101 A C 0.385 178.026 177.584 0.095 0.000 1.127 101 A CA 0.448 52.559 52.037 0.123 0.000 0.810 101 A CB 0.563 19.729 19.000 0.277 0.000 1.066 101 A HN 0.628 nan 8.150 nan 0.000 0.492 102 E N 2.049 122.270 120.200 0.034 0.000 2.324 102 E HA 0.246 4.682 4.350 0.142 0.000 0.271 102 E C -0.790 175.822 176.600 0.020 0.000 1.028 102 E CA -0.222 56.179 56.400 0.003 0.000 0.890 102 E CB 0.279 29.959 29.700 -0.032 0.000 1.004 102 E HN 0.443 nan 8.360 nan 0.000 0.431 103 I N 5.381 125.958 120.570 0.012 0.000 2.354 103 I HA 0.191 4.447 4.170 0.142 0.000 0.292 103 I C -0.328 175.683 176.117 -0.177 0.000 0.989 103 I CA -0.849 60.386 61.300 -0.108 0.000 1.188 103 I CB 1.374 39.283 38.000 -0.151 0.000 1.342 103 I HN 0.298 nan 8.210 nan 0.000 0.457 104 V N 7.159 126.932 119.914 -0.235 0.000 2.293 104 V HA 0.323 4.529 4.120 0.142 0.000 0.275 104 V C -0.200 175.748 176.094 -0.245 0.000 1.021 104 V CA -0.526 61.681 62.300 -0.155 0.000 0.815 104 V CB 0.524 32.276 31.823 -0.117 0.000 1.025 104 V HN 0.341 nan 8.190 nan 0.000 0.448 105 F N 4.251 124.185 119.950 -0.027 0.000 2.427 105 F HA 0.477 5.088 4.527 0.140 0.000 0.352 105 F C 0.871 176.599 175.800 -0.119 0.000 1.100 105 F CA -0.212 57.736 58.000 -0.088 0.000 1.191 105 F CB 0.951 39.909 39.000 -0.070 0.000 1.128 105 F HN 0.200 nan 8.300 nan 0.000 0.533 106 K N 5.903 126.308 120.400 0.009 0.000 2.507 106 K HA 0.508 4.914 4.320 0.142 0.000 0.253 106 K C -1.005 175.829 176.600 0.390 0.000 0.969 106 K CA -0.280 56.070 56.287 0.105 0.000 0.908 106 K CB 1.851 34.279 32.500 -0.121 0.000 1.127 106 K HN 0.544 nan 8.250 nan 0.000 0.437 107 I N 0.900 121.646 120.570 0.294 0.000 2.465 107 I HA 0.382 4.637 4.170 0.142 0.000 0.291 107 I C 0.309 176.492 176.117 0.111 0.000 1.014 107 I CA -0.598 60.824 61.300 0.202 0.000 1.093 107 I CB 2.241 40.159 38.000 -0.137 0.000 1.267 107 I HN 0.346 nan 8.210 nan 0.000 0.431 108 T N 2.775 117.306 114.554 -0.038 0.000 2.812 108 T HA 0.589 5.024 4.350 0.142 0.000 0.294 108 T C -1.401 173.204 174.700 -0.159 0.000 1.159 108 T CA -0.489 61.474 62.100 -0.229 0.000 1.008 108 T CB 1.923 70.410 68.868 -0.636 0.000 1.289 108 T HN 0.582 nan 8.240 nan 0.000 0.514 109 S N 1.132 116.765 115.700 -0.112 0.000 2.513 109 S HA 0.683 5.239 4.470 0.142 0.000 0.299 109 S C -2.175 172.387 174.600 -0.064 0.000 1.087 109 S CA -1.656 56.541 58.200 -0.005 0.000 1.012 109 S CB 1.964 65.242 63.200 0.130 0.000 1.044 109 S HN 0.590 nan 8.310 nan 0.000 0.485 110 P HA 0.230 nan 4.420 nan 0.000 0.261 110 P C -0.395 176.884 177.300 -0.034 0.000 1.268 110 P CA 0.288 63.352 63.100 -0.060 0.000 0.833 110 P CB 0.200 31.860 31.700 -0.067 0.000 1.231 111 D N -0.379 120.022 120.400 0.001 0.000 2.874 111 D HA 0.109 4.834 4.640 0.142 0.000 0.165 111 D C 0.584 176.855 176.300 -0.048 0.000 1.410 111 D CA 0.031 54.019 54.000 -0.019 0.000 1.561 111 D CB -0.335 40.458 40.800 -0.012 0.000 1.417 111 D HN -0.059 nan 8.370 nan 0.000 0.196 112 V N -1.072 118.785 119.914 -0.094 0.000 3.234 112 V HA 0.568 4.774 4.120 0.142 0.000 0.317 112 V C 0.286 176.189 176.094 -0.318 0.000 1.147 112 V CA -1.419 60.761 62.300 -0.201 0.000 1.037 112 V CB 1.221 32.900 31.823 -0.240 0.000 1.148 112 V HN 0.317 nan 8.190 nan 0.000 0.455 113 I N 2.655 123.066 120.570 -0.265 0.000 2.752 113 I HA 0.185 4.440 4.170 0.142 0.000 0.289 113 I C 0.497 176.343 176.117 -0.451 0.000 1.197 113 I CA 0.786 61.953 61.300 -0.222 0.000 1.432 113 I CB -0.302 37.633 38.000 -0.108 0.000 1.359 113 I HN 0.676 nan 8.210 nan 0.000 0.571 114 H N 3.616 122.707 119.070 0.036 0.000 2.869 114 H HA 0.620 5.273 4.556 0.162 0.000 0.342 114 H C -0.024 175.389 175.328 0.142 0.000 1.250 114 H CA -0.808 55.288 56.048 0.079 0.000 1.217 114 H CB 1.819 31.615 29.762 0.057 0.000 1.917 114 H HN 0.634 nan 8.280 nan 0.000 0.586 115 G N -0.002 109.021 108.800 0.372 0.000 2.448 115 G HA2 0.458 4.504 3.960 0.142 0.000 0.324 115 G HA3 0.458 4.504 3.960 0.142 0.000 0.324 115 G C -1.858 173.310 174.900 0.447 0.000 1.203 115 G CA -0.408 44.889 45.100 0.329 0.000 0.954 115 G HN 0.337 nan 8.290 nan 0.000 0.480 116 F N 2.084 122.143 119.950 0.182 0.000 2.646 116 F HA 0.496 5.100 4.527 0.128 0.000 0.364 116 F C -0.781 175.048 175.800 0.048 0.000 1.137 116 F CA -0.931 57.118 58.000 0.081 0.000 1.085 116 F CB 1.419 40.436 39.000 0.028 0.000 1.331 116 F HN 0.573 nan 8.300 nan 0.000 0.472 117 H N 4.570 123.429 119.070 -0.353 0.000 2.547 117 H HA 0.653 5.295 4.556 0.142 0.000 0.342 117 H C -1.735 173.298 175.328 -0.491 0.000 1.048 117 H CA -0.806 55.048 56.048 -0.325 0.000 1.204 117 H CB 1.662 31.353 29.762 -0.118 0.000 1.493 117 H HN 0.300 nan 8.280 nan 0.000 0.511 118 V N 5.437 124.816 119.914 -0.892 0.000 2.383 118 V HA 0.141 4.347 4.120 0.142 0.000 0.275 118 V C 0.453 176.056 176.094 -0.819 0.000 1.036 118 V CA -0.763 61.065 62.300 -0.787 0.000 0.889 118 V CB 0.958 32.442 31.823 -0.565 0.000 0.985 118 V HN 0.835 nan 8.190 nan 0.000 0.459 119 E N 3.287 123.125 120.200 -0.603 0.000 2.417 119 E HA 0.339 4.774 4.350 0.142 0.000 0.261 119 E C 1.169 177.698 176.600 -0.119 0.000 1.000 119 E CA 1.019 57.203 56.400 -0.359 0.000 0.919 119 E CB 0.515 30.086 29.700 -0.215 0.000 0.955 119 E HN 1.078 nan 8.360 nan 0.000 0.455 120 G N 2.759 111.527 108.800 -0.052 0.000 2.159 120 G HA2 -0.243 3.803 3.960 0.142 0.000 0.227 120 G HA3 -0.243 3.803 3.960 0.142 0.000 0.227 120 G C 0.277 175.230 174.900 0.089 0.000 0.986 120 G CA 0.241 45.367 45.100 0.042 0.000 0.651 120 G HN 0.698 nan 8.290 nan 0.000 0.523 121 T N -2.534 112.026 114.554 0.010 0.000 2.838 121 T HA 0.574 5.009 4.350 0.142 0.000 0.292 121 T C 0.719 175.426 174.700 0.013 0.000 1.113 121 T CA 0.282 62.364 62.100 -0.030 0.000 1.008 121 T CB 1.441 70.100 68.868 -0.347 0.000 1.259 121 T HN 0.521 nan 8.240 nan 0.000 0.520 122 N N 0.137 118.848 118.700 0.019 0.000 2.370 122 N HA 0.120 4.945 4.740 0.142 0.000 0.198 122 N C -0.057 175.469 175.510 0.027 0.000 1.156 122 N CA -0.345 52.745 53.050 0.066 0.000 0.839 122 N CB -0.693 37.857 38.487 0.105 0.000 0.989 122 N HN 0.723 nan 8.380 nan 0.000 0.468 123 I N 0.978 121.483 120.570 -0.109 0.000 2.363 123 I HA 0.108 4.363 4.170 0.142 0.000 0.292 123 I C 0.011 176.185 176.117 0.095 0.000 1.075 123 I CA -0.138 61.108 61.300 -0.090 0.000 1.333 123 I CB 0.037 37.852 38.000 -0.309 0.000 1.415 123 I HN 0.031 nan 8.210 nan 0.000 0.502 124 N N 6.931 125.705 118.700 0.124 0.000 2.621 124 N HA 0.389 5.215 4.740 0.142 0.000 0.271 124 N C -1.325 174.261 175.510 0.127 0.000 1.181 124 N CA -0.295 52.837 53.050 0.137 0.000 0.805 124 N CB 1.481 39.993 38.487 0.043 0.000 1.351 124 N HN 0.350 nan 8.380 nan 0.000 0.539 125 V N -0.398 119.627 119.914 0.184 0.000 3.007 125 V HA 0.739 4.944 4.120 0.142 0.000 0.311 125 V C -0.235 175.967 176.094 0.181 0.000 1.120 125 V CA -1.017 61.383 62.300 0.165 0.000 0.980 125 V CB 1.947 33.871 31.823 0.167 0.000 1.033 125 V HN 0.284 nan 8.190 nan 0.000 0.429 126 E N 1.781 122.060 120.200 0.132 0.000 2.313 126 E HA 0.567 5.003 4.350 0.142 0.000 0.276 126 E C -0.685 175.989 176.600 0.123 0.000 1.031 126 E CA -0.338 56.134 56.400 0.121 0.000 0.857 126 E CB 1.583 31.330 29.700 0.079 0.000 1.040 126 E HN 0.626 nan 8.360 nan 0.000 0.408 127 V N 4.724 124.722 119.914 0.141 0.000 2.350 127 V HA 0.298 4.503 4.120 0.142 0.000 0.285 127 V C -0.417 175.722 176.094 0.076 0.000 1.014 127 V CA -0.696 61.678 62.300 0.124 0.000 0.831 127 V CB 0.268 32.205 31.823 0.191 0.000 1.000 127 V HN 0.516 nan 8.190 nan 0.000 0.433 128 L N 6.670 127.914 121.223 0.036 0.000 2.325 128 L HA 0.572 4.998 4.340 0.142 0.000 0.278 128 L C -2.438 174.419 176.870 -0.022 0.000 1.023 128 L CA -2.089 52.752 54.840 0.003 0.000 0.811 128 L CB 1.876 43.937 42.059 0.003 0.000 1.249 128 L HN 0.354 nan 8.230 nan 0.000 0.431 129 P HA 0.104 nan 4.420 nan 0.000 0.268 129 P C 0.805 178.069 177.300 -0.060 0.000 1.204 129 P CA 0.465 63.532 63.100 -0.055 0.000 0.768 129 P CB 0.911 32.581 31.700 -0.050 0.000 0.842 130 G N 1.333 110.080 108.800 -0.089 0.000 2.179 130 G HA2 -0.231 3.814 3.960 0.142 0.000 0.260 130 G HA3 -0.231 3.814 3.960 0.142 0.000 0.260 130 G C -0.049 174.816 174.900 -0.058 0.000 0.977 130 G CA -0.099 44.958 45.100 -0.072 0.000 0.641 130 G HN 0.571 nan 8.290 nan 0.000 0.533 131 E N -0.867 119.297 120.200 -0.060 0.000 2.312 131 E HA 0.592 5.028 4.350 0.142 0.000 0.267 131 E C -0.681 175.903 176.600 -0.028 0.000 0.894 131 E CA -0.919 55.467 56.400 -0.024 0.000 0.773 131 E CB 2.805 32.505 29.700 -0.000 0.000 1.241 131 E HN 0.088 nan 8.360 nan 0.000 0.432 132 V N 2.052 121.988 119.914 0.037 0.000 2.398 132 V HA 0.239 4.444 4.120 0.142 0.000 0.286 132 V C -0.386 175.774 176.094 0.109 0.000 1.026 132 V CA -0.543 61.820 62.300 0.105 0.000 0.868 132 V CB 1.549 33.519 31.823 0.244 0.000 0.982 132 V HN 0.585 nan 8.190 nan 0.000 0.443 133 S N 3.169 118.933 115.700 0.107 0.000 2.438 133 S HA 0.453 5.008 4.470 0.142 0.000 0.293 133 S C 0.146 174.810 174.600 0.106 0.000 1.141 133 S CA -0.416 57.840 58.200 0.093 0.000 1.080 133 S CB 1.121 64.366 63.200 0.075 0.000 0.978 133 S HN 0.774 nan 8.310 nan 0.000 0.479 134 T N 3.271 117.886 114.554 0.103 0.000 2.756 134 T HA 0.516 4.951 4.350 0.142 0.000 0.290 134 T C -0.276 174.495 174.700 0.119 0.000 0.985 134 T CA -0.516 61.647 62.100 0.105 0.000 0.955 134 T CB 0.777 69.696 68.868 0.086 0.000 0.930 134 T HN 0.554 nan 8.240 nan 0.000 0.451 135 V N 3.056 123.072 119.914 0.170 0.000 2.656 135 V HA 0.724 4.930 4.120 0.142 0.000 0.307 135 V C -0.804 175.457 176.094 0.278 0.000 1.051 135 V CA -1.139 61.286 62.300 0.209 0.000 0.893 135 V CB 1.889 33.844 31.823 0.219 0.000 0.999 135 V HN 0.759 nan 8.190 nan 0.000 0.426 136 R N 3.937 124.565 120.500 0.214 0.000 2.393 136 R HA 0.657 5.082 4.340 0.142 0.000 0.310 136 R C -1.817 174.626 176.300 0.238 0.000 0.968 136 R CA -0.558 55.647 56.100 0.174 0.000 0.867 136 R CB 2.036 32.383 30.300 0.079 0.000 1.124 136 R HN 0.881 nan 8.270 nan 0.000 0.450 137 Y N 0.058 120.373 120.300 0.024 0.000 2.519 137 Y HA 0.210 4.848 4.550 0.146 0.000 0.336 137 Y C -1.132 174.663 175.900 -0.175 0.000 1.089 137 Y CA -0.458 57.576 58.100 -0.111 0.000 1.025 137 Y CB 2.482 40.819 38.460 -0.205 0.000 1.318 137 Y HN 0.450 nan 8.280 nan 0.000 0.452 138 T N 6.368 120.519 114.554 -0.671 0.000 2.772 138 T HA 0.425 4.860 4.350 0.142 0.000 0.288 138 T C -1.012 173.421 174.700 -0.444 0.000 0.994 138 T CA -0.308 61.575 62.100 -0.362 0.000 0.951 138 T CB -0.215 68.505 68.868 -0.248 0.000 0.933 138 T HN 0.313 nan 8.240 nan 0.000 0.447 139 F N 2.582 122.526 119.950 -0.009 0.000 2.445 139 F HA 0.335 4.949 4.527 0.145 0.000 0.359 139 F C 1.422 177.236 175.800 0.024 0.000 1.101 139 F CA -0.482 57.547 58.000 0.050 0.000 1.177 139 F CB 0.906 39.910 39.000 0.006 0.000 1.110 139 F HN 0.391 nan 8.300 nan 0.000 0.522 140 K N 2.466 122.975 120.400 0.181 0.000 2.537 140 K HA 0.222 4.627 4.320 0.142 0.000 0.206 140 K C -0.137 176.553 176.600 0.151 0.000 1.041 140 K CA -0.206 56.152 56.287 0.117 0.000 1.090 140 K CB 0.640 33.161 32.500 0.036 0.000 0.833 140 K HN 0.464 nan 8.250 nan 0.000 0.493 141 R N 1.315 121.959 120.500 0.240 0.000 2.510 141 R HA 0.280 4.706 4.340 0.142 0.000 0.287 141 R C -3.006 173.456 176.300 0.270 0.000 1.084 141 R CA -1.843 54.390 56.100 0.221 0.000 0.934 141 R CB 1.335 31.768 30.300 0.221 0.000 1.201 141 R HN -0.145 nan 8.270 nan 0.000 0.431 142 P HA 0.377 nan 4.420 nan 0.000 0.272 142 P C -0.353 177.022 177.300 0.126 0.000 1.230 142 P CA 0.141 63.323 63.100 0.137 0.000 0.788 142 P CB 1.102 32.843 31.700 0.069 0.000 0.949 143 G N -0.047 108.817 108.800 0.108 0.000 2.369 143 G HA2 0.059 4.104 3.960 0.142 0.000 0.295 143 G HA3 0.059 4.104 3.960 0.142 0.000 0.295 143 G C -1.799 173.109 174.900 0.014 0.000 1.298 143 G CA -0.753 44.346 45.100 -0.002 0.000 0.940 143 G HN 0.486 nan 8.290 nan 0.000 0.536 144 E N -0.241 119.892 120.200 -0.112 0.000 2.134 144 E HA 0.572 5.008 4.350 0.142 0.000 0.278 144 E C -1.114 175.364 176.600 -0.203 0.000 0.959 144 E CA -0.476 55.880 56.400 -0.073 0.000 0.783 144 E CB 0.900 30.551 29.700 -0.081 0.000 1.095 144 E HN 0.372 nan 8.360 nan 0.000 0.399 145 Y N 1.830 122.044 120.300 -0.142 0.000 2.387 145 Y HA 0.343 4.975 4.550 0.137 0.000 0.336 145 Y C 0.390 176.172 175.900 -0.196 0.000 1.067 145 Y CA -0.798 57.209 58.100 -0.155 0.000 1.114 145 Y CB 1.253 39.623 38.460 -0.151 0.000 1.208 145 Y HN 0.378 nan 8.280 nan 0.000 0.458 146 R N 3.211 123.645 120.500 -0.111 0.000 2.407 146 R HA 0.636 5.061 4.340 0.142 0.000 0.303 146 R C -1.391 174.754 176.300 -0.259 0.000 0.981 146 R CA -0.497 55.490 56.100 -0.189 0.000 0.905 146 R CB 0.595 30.733 30.300 -0.270 0.000 1.099 146 R HN 0.767 nan 8.270 nan 0.000 0.459 147 I N 6.126 126.527 120.570 -0.282 0.000 2.353 147 I HA 0.302 4.558 4.170 0.142 0.000 0.293 147 I C -0.138 175.877 176.117 -0.170 0.000 0.992 147 I CA -0.872 60.142 61.300 -0.477 0.000 1.268 147 I CB 1.413 38.913 38.000 -0.834 0.000 1.387 147 I HN 0.563 nan 8.210 nan 0.000 0.478 148 I N 3.743 124.246 120.570 -0.112 0.000 2.785 148 I HA 0.542 4.797 4.170 0.142 0.000 0.302 148 I C -0.568 175.684 176.117 0.226 0.000 1.069 148 I CA -0.628 60.803 61.300 0.219 0.000 1.045 148 I CB 1.761 39.924 38.000 0.271 0.000 1.236 148 I HN 0.590 nan 8.210 nan 0.000 0.429 149 C N 5.259 124.711 119.300 0.254 0.000 2.325 149 C HA 0.554 5.100 4.460 0.142 0.000 0.347 149 C C 0.631 175.795 174.990 0.291 0.000 1.263 149 C CA -0.295 58.900 59.018 0.294 0.000 1.806 149 C CB -0.725 27.173 27.740 0.264 0.000 2.405 149 C HN 0.930 nan 8.230 nan 0.000 0.537 150 N N 3.916 122.803 118.700 0.312 0.000 2.275 150 N HA 0.146 4.972 4.740 0.142 0.000 0.236 150 N C -0.662 175.003 175.510 0.257 0.000 1.154 150 N CA -0.062 53.160 53.050 0.287 0.000 0.866 150 N CB 0.120 38.690 38.487 0.139 0.000 1.093 150 N HN 0.647 nan 8.380 nan 0.000 0.515 151 Q N 0.865 120.832 119.800 0.279 0.000 2.339 151 Q HA 0.167 4.593 4.340 0.142 0.000 0.268 151 Q C -1.277 174.656 176.000 -0.111 0.000 1.027 151 Q CA -0.707 55.153 55.803 0.094 0.000 0.759 151 Q CB 1.467 30.255 28.738 0.083 0.000 1.244 151 Q HN 0.370 nan 8.270 nan 0.000 0.464 152 Y N 2.288 122.329 120.300 -0.432 0.000 2.805 152 Y HA -0.118 4.523 4.550 0.152 0.000 0.331 152 Y C 0.984 176.706 175.900 -0.297 0.000 1.241 152 Y CA 0.584 58.253 58.100 -0.718 0.000 1.546 152 Y CB 0.434 38.640 38.460 -0.423 0.000 1.248 152 Y HN 0.729 nan 8.280 nan 0.000 0.559 153 C N 3.492 122.363 119.300 -0.715 0.000 3.525 153 C HA 0.862 5.407 4.460 0.142 0.000 0.289 153 C C 0.675 175.534 174.990 -0.219 0.000 1.496 153 C CA -0.043 58.783 59.018 -0.319 0.000 1.804 153 C CB -0.856 26.832 27.740 -0.087 0.000 2.708 153 C HN 1.373 nan 8.230 nan 0.000 0.642 154 G N 1.001 109.346 108.800 -0.760 0.000 2.331 154 G HA2 0.010 4.056 3.960 0.142 0.000 0.402 154 G HA3 0.010 4.056 3.960 0.142 0.000 0.402 154 G C -0.084 174.582 174.900 -0.389 0.000 1.275 154 G CA -0.273 44.657 45.100 -0.283 0.000 1.003 154 G HN 0.312 nan 8.290 nan 0.000 0.500 155 L N 0.783 121.914 121.223 -0.154 0.000 2.275 155 L HA 0.125 4.550 4.340 0.142 0.000 0.215 155 L C 2.637 179.182 176.870 -0.542 0.000 1.119 155 L CA 1.712 56.432 54.840 -0.199 0.000 0.790 155 L CB -0.519 41.496 42.059 -0.073 0.000 0.919 155 L HN 0.762 nan 8.230 nan 0.000 0.443 156 G N -2.006 105.950 108.800 -1.406 0.000 3.042 156 G HA2 -0.145 3.901 3.960 0.142 0.000 0.212 156 G HA3 -0.145 3.901 3.960 0.142 0.000 0.212 156 G C 1.118 175.435 174.900 -0.972 0.000 1.166 156 G CA -0.148 43.985 45.100 -1.611 0.000 0.767 156 G HN 0.322 nan 8.290 nan 0.000 0.546 157 H N 1.021 119.663 119.070 -0.714 0.000 2.321 157 H HA -0.193 4.450 4.556 0.146 0.000 0.295 157 H C 2.447 177.598 175.328 -0.296 0.000 1.102 157 H CA 2.411 58.253 56.048 -0.344 0.000 1.266 157 H CB 0.013 29.564 29.762 -0.351 0.000 1.363 157 H HN 0.404 nan 8.280 nan 0.000 0.492 158 Q N -0.493 119.077 119.800 -0.382 0.000 2.061 158 Q HA -0.141 4.285 4.340 0.142 0.000 0.204 158 Q C 1.340 176.947 176.000 -0.655 0.000 0.984 158 Q CA 1.755 57.311 55.803 -0.412 0.000 0.846 158 Q CB 0.001 28.629 28.738 -0.183 0.000 0.902 158 Q HN 0.466 nan 8.270 nan 0.000 0.421 159 N N -0.276 118.075 118.700 -0.582 0.000 2.322 159 N HA 0.104 4.929 4.740 0.142 0.000 0.216 159 N C -0.630 174.441 175.510 -0.733 0.000 1.144 159 N CA -0.017 52.630 53.050 -0.671 0.000 0.830 159 N CB 0.246 38.555 38.487 -0.297 0.000 1.034 159 N HN 0.179 nan 8.380 nan 0.000 0.484 160 M N 1.283 120.429 119.600 -0.756 0.000 2.319 160 M HA 0.298 4.864 4.480 0.142 0.000 0.343 160 M C -1.500 174.563 176.300 -0.395 0.000 1.364 160 M CA -0.067 54.962 55.300 -0.453 0.000 1.292 160 M CB -0.152 32.293 32.600 -0.258 0.000 1.432 160 M HN -0.175 nan 8.290 nan 0.000 0.448 161 F N 2.214 122.207 119.950 0.071 0.000 2.588 161 F HA 0.884 5.481 4.527 0.117 0.000 0.314 161 F C 0.448 176.383 175.800 0.225 0.000 1.069 161 F CA -1.124 56.955 58.000 0.132 0.000 0.931 161 F CB 1.901 40.916 39.000 0.024 0.000 1.260 161 F HN 0.527 nan 8.300 nan 0.000 0.465 162 G N -0.238 108.762 108.800 0.334 0.000 2.730 162 G HA2 0.684 4.729 3.960 0.142 0.000 0.289 162 G HA3 0.684 4.729 3.960 0.142 0.000 0.289 162 G C -1.657 173.248 174.900 0.008 0.000 1.341 162 G CA -0.814 44.384 45.100 0.164 0.000 0.932 162 G HN 0.522 nan 8.290 nan 0.000 0.481 163 T N 0.338 114.899 114.554 0.013 0.000 2.916 163 T HA 0.536 4.972 4.350 0.142 0.000 0.298 163 T C -0.607 174.085 174.700 -0.014 0.000 1.031 163 T CA -0.149 61.940 62.100 -0.019 0.000 0.993 163 T CB 1.389 70.259 68.868 0.003 0.000 1.045 163 T HN 0.391 nan 8.240 nan 0.000 0.454 164 I N 2.514 123.060 120.570 -0.039 0.000 2.406 164 I HA 0.494 4.749 4.170 0.142 0.000 0.290 164 I C -0.548 175.535 176.117 -0.056 0.000 0.999 164 I CA -1.148 60.110 61.300 -0.070 0.000 1.124 164 I CB 1.860 39.751 38.000 -0.182 0.000 1.289 164 I HN 0.263 nan 8.210 nan 0.000 0.441 165 V N 6.996 126.867 119.914 -0.072 0.000 2.370 165 V HA 0.314 4.520 4.120 0.142 0.000 0.283 165 V C 0.070 176.099 176.094 -0.108 0.000 1.023 165 V CA -0.726 61.544 62.300 -0.049 0.000 0.857 165 V CB 1.642 33.444 31.823 -0.035 0.000 0.985 165 V HN 0.398 nan 8.190 nan 0.000 0.443 166 V N 5.502 125.374 119.914 -0.070 0.000 2.364 166 V HA 0.400 4.606 4.120 0.142 0.000 0.272 166 V C 0.300 176.384 176.094 -0.017 0.000 1.036 166 V CA -0.747 61.490 62.300 -0.105 0.000 0.880 166 V CB 1.262 33.023 31.823 -0.104 0.000 0.991 166 V HN 0.796 nan 8.190 nan 0.000 0.460 167 K N 2.835 123.214 120.400 -0.036 0.000 2.117 167 K HA 0.473 4.878 4.320 0.142 0.000 0.240 167 K C 0.106 176.710 176.600 0.008 0.000 1.031 167 K CA -0.441 55.836 56.287 -0.017 0.000 0.909 167 K CB 0.717 33.195 32.500 -0.036 0.000 1.097 167 K HN 0.762 nan 8.250 nan 0.000 0.492 168 E N 0.000 120.206 120.200 0.010 0.000 2.725 168 E HA 0.000 4.435 4.350 0.142 0.000 0.291 168 E CA 0.000 56.412 56.400 0.020 0.000 0.976 168 E CB 0.000 29.710 29.700 0.017 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440