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 2c2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTFESVADLA AAAGEKVGQS DWVTITQEEV NLFADATGDH QWIHVDPERA DATA SEQUENCE AAGPFGTTIA HGFXTLALLP RLQHQXYTVK GVKLAINYGL NKVRFPAPVP DATA SEQUENCE VGSRVRATSS LVGVEDLGNG TVQATVSTTV EVEGSAKPAC VAESIVRYV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.202 176.300 -0.163 0.000 0.893 2 R CA 0.000 56.009 56.100 -0.151 0.000 0.921 2 R CB 0.000 30.174 30.300 -0.210 0.000 0.687 3 T N 4.809 119.225 114.554 -0.230 0.000 2.758 3 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 3 T C -0.809 173.732 174.700 -0.266 0.000 0.981 3 T CA -0.148 61.864 62.100 -0.146 0.000 0.965 3 T CB 0.259 69.079 68.868 -0.081 0.000 0.927 3 T HN 0.235 nan 8.240 nan 0.000 0.448 4 F N 2.601 122.540 119.950 -0.017 0.000 2.404 4 F HA 0.277 4.804 4.527 -0.000 0.000 0.358 4 F C 1.737 177.508 175.800 -0.048 0.000 1.120 4 F CA -0.740 57.232 58.000 -0.047 0.000 1.144 4 F CB 1.044 39.997 39.000 -0.079 0.000 1.133 4 F HN 0.530 nan 8.300 nan 0.000 0.495 5 E N 1.090 121.342 120.200 0.087 0.000 2.333 5 E HA -0.085 4.264 4.350 -0.000 0.000 0.198 5 E C 0.481 177.108 176.600 0.045 0.000 1.007 5 E CA 0.707 57.133 56.400 0.044 0.000 0.845 5 E CB -0.042 29.669 29.700 0.017 0.000 0.766 5 E HN 0.581 nan 8.360 nan 0.000 0.507 6 S N -2.127 113.609 115.700 0.060 0.000 2.615 6 S HA 0.176 4.645 4.470 -0.000 0.000 0.268 6 S C 0.780 175.370 174.600 -0.017 0.000 1.146 6 S CA -0.255 57.955 58.200 0.016 0.000 0.818 6 S CB 1.033 64.240 63.200 0.011 0.000 1.111 6 S HN -0.115 nan 8.310 nan 0.000 0.465 7 V N -0.943 118.938 119.914 -0.056 0.000 2.667 7 V HA 0.223 4.343 4.120 -0.000 0.000 0.252 7 V C 2.539 178.587 176.094 -0.076 0.000 1.065 7 V CA 1.721 63.959 62.300 -0.103 0.000 1.083 7 V CB -1.802 29.977 31.823 -0.072 0.000 0.692 7 V HN 1.215 nan 8.190 nan 0.000 0.468 8 A N 0.754 123.553 122.820 -0.035 0.000 1.933 8 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 8 A C 1.879 179.457 177.584 -0.010 0.000 1.175 8 A CA 2.072 54.096 52.037 -0.021 0.000 0.628 8 A CB -0.707 18.289 19.000 -0.007 0.000 0.814 8 A HN 0.561 nan 8.150 nan 0.000 0.444 9 D N -0.752 119.661 120.400 0.021 0.000 2.194 9 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 9 D C 1.787 178.147 176.300 0.100 0.000 0.964 9 D CA 0.699 54.758 54.000 0.099 0.000 0.846 9 D CB -0.296 40.606 40.800 0.170 0.000 0.962 9 D HN 0.333 nan 8.370 nan 0.000 0.490 10 L N 1.130 122.281 121.223 -0.119 0.000 1.994 10 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 10 L C 2.134 178.835 176.870 -0.281 0.000 1.071 10 L CA 1.809 56.331 54.840 -0.530 0.000 0.745 10 L CB -0.824 40.857 42.059 -0.630 0.000 0.892 10 L HN -0.007 nan 8.230 nan 0.000 0.431 11 A N -0.483 122.244 122.820 -0.155 0.000 1.917 11 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 11 A C 2.391 179.941 177.584 -0.057 0.000 1.182 11 A CA 1.992 53.974 52.037 -0.091 0.000 0.633 11 A CB -1.246 17.720 19.000 -0.057 0.000 0.819 11 A HN 0.592 nan 8.150 nan 0.000 0.448 12 A N -0.891 121.913 122.820 -0.027 0.000 2.121 12 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 12 A C 2.047 179.639 177.584 0.014 0.000 1.154 12 A CA 1.551 53.588 52.037 0.001 0.000 0.679 12 A CB -0.542 18.471 19.000 0.022 0.000 0.795 12 A HN 1.104 nan 8.150 nan 0.000 0.458 13 A N -0.773 122.055 122.820 0.014 0.000 2.345 13 A HA 0.640 4.960 4.320 -0.000 0.000 0.225 13 A C 1.162 178.733 177.584 -0.023 0.000 1.243 13 A CA 0.487 52.549 52.037 0.043 0.000 0.875 13 A CB -0.752 18.371 19.000 0.205 0.000 0.929 13 A HN 0.928 nan 8.150 nan 0.000 0.502 14 A N -0.598 122.192 122.820 -0.050 0.000 2.565 14 A HA 0.414 4.734 4.320 -0.000 0.000 0.237 14 A C 1.612 179.178 177.584 -0.029 0.000 1.053 14 A CA 0.782 52.788 52.037 -0.051 0.000 0.755 14 A CB -0.613 18.360 19.000 -0.044 0.000 0.980 14 A HN 1.987 nan 8.150 nan 0.000 0.506 15 G N 1.490 110.272 108.800 -0.029 0.000 2.143 15 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.249 15 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.249 15 G C -0.093 174.799 174.900 -0.013 0.000 0.981 15 G CA 0.605 45.693 45.100 -0.019 0.000 0.665 15 G HN 0.921 nan 8.290 nan 0.000 0.528 16 E N -0.279 119.913 120.200 -0.014 0.000 2.221 16 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 16 E C 0.146 176.740 176.600 -0.010 0.000 0.933 16 E CA -0.981 55.416 56.400 -0.004 0.000 0.809 16 E CB 1.552 31.261 29.700 0.016 0.000 1.190 16 E HN 0.210 nan 8.360 nan 0.000 0.406 17 K N 1.167 121.564 120.400 -0.005 0.000 2.401 17 K HA 0.043 4.363 4.320 -0.000 0.000 0.278 17 K C 0.577 177.178 176.600 0.002 0.000 1.018 17 K CA 0.007 56.292 56.287 -0.004 0.000 0.981 17 K CB 0.601 33.100 32.500 -0.002 0.000 0.933 17 K HN 0.421 nan 8.250 nan 0.000 0.477 18 V N 0.321 120.235 119.914 -0.001 0.000 3.528 18 V HA 0.452 4.572 4.120 -0.000 0.000 0.294 18 V C 0.590 176.740 176.094 0.094 0.000 1.404 18 V CA 0.484 62.788 62.300 0.005 0.000 1.065 18 V CB -0.365 31.331 31.823 -0.213 0.000 0.904 18 V HN 1.009 nan 8.190 nan 0.000 0.435 19 G N 0.046 108.889 108.800 0.072 0.000 2.320 19 G HA2 0.296 4.256 3.960 -0.000 0.000 0.274 19 G HA3 0.296 4.256 3.960 -0.000 0.000 0.274 19 G C -1.550 173.369 174.900 0.031 0.000 1.324 19 G CA -0.105 45.031 45.100 0.060 0.000 0.957 19 G HN 0.584 nan 8.290 nan 0.000 0.481 20 Q N -0.340 119.461 119.800 0.003 0.000 2.289 20 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 20 Q C 0.277 176.236 176.000 -0.068 0.000 1.038 20 Q CA -0.126 55.647 55.803 -0.051 0.000 0.812 20 Q CB 1.873 30.561 28.738 -0.083 0.000 1.300 20 Q HN 1.360 nan 8.270 nan 0.000 0.427 21 S N 2.452 118.092 115.700 -0.101 0.000 2.641 21 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 21 S C -0.026 174.480 174.600 -0.156 0.000 1.257 21 S CA -0.569 57.573 58.200 -0.097 0.000 0.983 21 S CB 0.653 63.802 63.200 -0.085 0.000 0.990 21 S HN 0.622 nan 8.310 nan 0.000 0.572 22 D N -0.255 120.087 120.400 -0.097 0.000 2.377 22 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 22 D C -0.504 175.728 176.300 -0.113 0.000 1.196 22 D CA -0.181 53.772 54.000 -0.078 0.000 0.962 22 D CB 0.129 40.943 40.800 0.023 0.000 1.127 22 D HN 0.681 nan 8.370 nan 0.000 0.471 23 W N 0.226 121.534 121.300 0.013 0.000 2.216 23 W HA 0.319 4.979 4.660 -0.000 0.000 0.326 23 W C 0.290 176.815 176.519 0.009 0.000 1.319 23 W CA -0.505 56.846 57.345 0.010 0.000 1.213 23 W CB 0.522 29.987 29.460 0.008 0.000 1.171 23 W HN 0.008 nan 8.180 nan 0.000 0.557 24 V N 0.680 120.754 119.914 0.265 0.000 2.656 24 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 24 V C -0.296 175.885 176.094 0.144 0.000 1.051 24 V CA -0.866 61.528 62.300 0.155 0.000 0.893 24 V CB 1.552 33.428 31.823 0.087 0.000 0.999 24 V HN 0.397 nan 8.190 nan 0.000 0.426 25 T N 6.898 121.508 114.554 0.093 0.000 2.771 25 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 25 T C -0.113 174.610 174.700 0.039 0.000 0.954 25 T CA -0.137 61.998 62.100 0.059 0.000 1.045 25 T CB 0.652 69.541 68.868 0.035 0.000 0.917 25 T HN 0.575 nan 8.240 nan 0.000 0.484 26 I N 5.002 125.589 120.570 0.027 0.000 2.301 26 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 26 I C 1.326 177.446 176.117 0.004 0.000 1.046 26 I CA -0.557 60.747 61.300 0.006 0.000 1.282 26 I CB 0.056 38.048 38.000 -0.014 0.000 1.409 26 I HN 0.695 nan 8.210 nan 0.000 0.484 27 T N 2.293 116.853 114.554 0.010 0.000 2.927 27 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 27 T C 0.831 175.544 174.700 0.022 0.000 0.998 27 T CA -0.530 61.580 62.100 0.016 0.000 1.019 27 T CB 1.942 70.823 68.868 0.021 0.000 1.061 27 T HN 0.439 nan 8.240 nan 0.000 0.518 28 Q N 0.404 120.221 119.800 0.028 0.000 2.124 28 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 28 Q C 2.126 178.159 176.000 0.055 0.000 0.977 28 Q CA 2.295 58.123 55.803 0.043 0.000 0.850 28 Q CB -0.497 28.267 28.738 0.043 0.000 0.901 28 Q HN 0.950 nan 8.270 nan 0.000 0.429 29 E N 0.228 120.456 120.200 0.046 0.000 2.085 29 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 29 E C 1.593 178.227 176.600 0.057 0.000 0.994 29 E CA 1.860 58.290 56.400 0.050 0.000 0.801 29 E CB -0.163 29.560 29.700 0.038 0.000 0.743 29 E HN 0.565 nan 8.360 nan 0.000 0.453 30 E N -0.149 120.081 120.200 0.049 0.000 2.106 30 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 30 E C 2.218 178.868 176.600 0.083 0.000 0.984 30 E CA 1.231 57.663 56.400 0.054 0.000 0.806 30 E CB 0.088 29.805 29.700 0.029 0.000 0.750 30 E HN 0.174 nan 8.360 nan 0.000 0.458 31 V N 2.179 122.141 119.914 0.080 0.000 2.358 31 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 31 V C 1.755 177.970 176.094 0.202 0.000 1.047 31 V CA 1.644 64.025 62.300 0.136 0.000 1.035 31 V CB -0.508 31.375 31.823 0.100 0.000 0.658 31 V HN 0.255 nan 8.190 nan 0.000 0.452 32 N N 0.449 119.237 118.700 0.147 0.000 2.120 32 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 32 N C 1.773 177.347 175.510 0.106 0.000 1.024 32 N CA 1.346 54.482 53.050 0.142 0.000 0.852 32 N CB -0.508 38.050 38.487 0.118 0.000 1.003 32 N HN 0.387 nan 8.380 nan 0.000 0.424 33 L N -0.672 120.604 121.223 0.087 0.000 2.083 33 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 33 L C 2.131 179.008 176.870 0.012 0.000 1.083 33 L CA 0.818 55.689 54.840 0.051 0.000 0.752 33 L CB -0.405 41.683 42.059 0.050 0.000 0.899 33 L HN 0.040 nan 8.230 nan 0.000 0.433 34 F N 0.812 120.687 119.950 -0.124 0.000 2.102 34 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 34 F C 2.488 178.061 175.800 -0.379 0.000 1.105 34 F CA 1.333 59.178 58.000 -0.259 0.000 1.239 34 F CB -0.260 38.536 39.000 -0.340 0.000 0.991 34 F HN 0.006 nan 8.300 nan 0.000 0.474 35 A N 0.019 122.720 122.820 -0.198 0.000 1.883 35 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 35 A C 1.995 179.268 177.584 -0.518 0.000 1.186 35 A CA 2.137 53.938 52.037 -0.394 0.000 0.624 35 A CB -1.050 17.833 19.000 -0.195 0.000 0.822 35 A HN 0.439 nan 8.150 nan 0.000 0.444 36 D N 0.049 120.348 120.400 -0.168 0.000 2.117 36 D HA -0.049 4.590 4.640 -0.000 0.000 0.197 36 D C 2.237 178.471 176.300 -0.111 0.000 0.987 36 D CA 1.560 55.561 54.000 0.002 0.000 0.829 36 D CB -0.549 40.289 40.800 0.065 0.000 0.961 36 D HN 0.433 nan 8.370 nan 0.000 0.460 37 A N 0.378 123.066 122.820 -0.220 0.000 1.933 37 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 37 A C 2.253 179.636 177.584 -0.335 0.000 1.175 37 A CA 2.616 54.490 52.037 -0.271 0.000 0.628 37 A CB -0.622 18.173 19.000 -0.341 0.000 0.814 37 A HN 0.400 nan 8.150 nan 0.000 0.444 38 T N -5.836 108.434 114.554 -0.473 0.000 3.001 38 T HA 0.431 4.781 4.350 -0.000 0.000 0.251 38 T C 1.358 175.899 174.700 -0.265 0.000 1.040 38 T CA 1.066 62.894 62.100 -0.453 0.000 0.985 38 T CB 0.359 68.790 68.868 -0.729 0.000 1.011 38 T HN 1.738 nan 8.240 nan 0.000 0.509 39 G N 1.679 110.351 108.800 -0.213 0.000 2.148 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 39 G C -0.233 174.654 174.900 -0.022 0.000 0.981 39 G CA 0.146 45.220 45.100 -0.043 0.000 0.670 39 G HN 0.700 nan 8.290 nan 0.000 0.528 40 D N 0.128 120.448 120.400 -0.134 0.000 2.428 40 D HA 0.476 5.116 4.640 -0.000 0.000 0.221 40 D C 0.492 176.821 176.300 0.048 0.000 1.123 40 D CA -0.586 53.453 54.000 0.065 0.000 0.869 40 D CB 0.013 40.941 40.800 0.213 0.000 1.032 40 D HN 0.419 nan 8.370 nan 0.000 0.506 41 H N 1.628 120.828 119.070 0.216 0.000 2.503 41 H HA 0.167 4.723 4.556 -0.000 0.000 0.296 41 H C 0.347 175.789 175.328 0.190 0.000 1.097 41 H CA -0.390 55.784 56.048 0.209 0.000 1.055 41 H CB 0.224 30.069 29.762 0.140 0.000 1.580 41 H HN 0.333 nan 8.280 nan 0.000 0.546 42 Q N 1.307 121.255 119.800 0.247 0.000 2.349 42 Q HA -0.100 4.240 4.340 -0.000 0.000 0.287 42 Q C 0.973 176.968 176.000 -0.008 0.000 1.044 42 Q CA -0.257 55.599 55.803 0.088 0.000 0.918 42 Q CB 0.578 29.261 28.738 -0.091 0.000 1.242 42 Q HN 0.747 nan 8.270 nan 0.000 0.405 43 W N 6.115 127.415 121.300 -0.000 0.000 2.325 43 W HA -0.253 4.407 4.660 -0.000 0.000 0.299 43 W C 1.153 177.623 176.519 -0.082 0.000 1.215 43 W CA 1.453 58.790 57.345 -0.013 0.000 1.244 43 W CB -0.966 28.493 29.460 -0.002 0.000 1.140 43 W HN 0.792 nan 8.180 nan 0.000 0.523 44 I N -1.151 118.787 120.570 -1.053 0.000 2.530 44 I HA -0.288 3.882 4.170 -0.000 0.000 0.257 44 I C 2.307 178.030 176.117 -0.657 0.000 1.179 44 I CA 1.881 62.571 61.300 -1.016 0.000 1.440 44 I CB -0.911 36.341 38.000 -1.246 0.000 1.087 44 I HN -0.080 nan 8.210 nan 0.000 0.440 45 H N 0.980 119.855 119.070 -0.324 0.000 2.557 45 H HA 0.238 4.794 4.556 -0.000 0.000 0.281 45 H C 2.114 177.389 175.328 -0.089 0.000 0.990 45 H CA 1.670 57.540 56.048 -0.298 0.000 1.278 45 H CB 0.524 29.930 29.762 -0.594 0.000 1.451 45 H HN 0.500 nan 8.280 nan 0.000 0.516 46 V N -2.144 117.830 119.914 0.101 0.000 3.398 46 V HA 0.248 4.368 4.120 -0.000 0.000 0.298 46 V C 0.047 176.232 176.094 0.150 0.000 1.496 46 V CA -0.153 62.239 62.300 0.154 0.000 1.044 46 V CB 1.139 33.097 31.823 0.224 0.000 0.880 46 V HN -0.034 nan 8.190 nan 0.000 0.443 47 D N 1.582 122.082 120.400 0.168 0.000 2.477 47 D HA 0.413 5.053 4.640 -0.000 0.000 0.239 47 D C -1.885 174.514 176.300 0.164 0.000 1.102 47 D CA -1.784 52.324 54.000 0.180 0.000 0.901 47 D CB 2.133 43.083 40.800 0.250 0.000 1.026 47 D HN 0.122 nan 8.370 nan 0.000 0.515 48 P HA -0.146 nan 4.420 nan 0.000 0.216 48 P C 0.879 178.238 177.300 0.098 0.000 1.153 48 P CA 1.188 64.346 63.100 0.097 0.000 0.858 48 P CB 0.618 32.360 31.700 0.070 0.000 0.789 49 E N -0.883 119.366 120.200 0.082 0.000 2.047 49 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 49 E C 2.170 178.807 176.600 0.062 0.000 0.987 49 E CA 1.072 57.506 56.400 0.057 0.000 0.799 49 E CB -0.482 29.237 29.700 0.031 0.000 0.752 49 E HN 0.167 nan 8.360 nan 0.000 0.449 50 R N 0.024 120.574 120.500 0.084 0.000 2.090 50 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 50 R C 2.267 178.721 176.300 0.257 0.000 1.110 50 R CA 1.057 57.179 56.100 0.038 0.000 0.973 50 R CB -0.266 30.002 30.300 -0.053 0.000 0.869 50 R HN 0.160 nan 8.270 nan 0.000 0.440 51 A N 1.330 124.396 122.820 0.410 0.000 1.873 51 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 51 A C 2.381 180.118 177.584 0.254 0.000 1.186 51 A CA 1.558 53.844 52.037 0.415 0.000 0.616 51 A CB -0.685 18.450 19.000 0.225 0.000 0.823 51 A HN 0.370 nan 8.150 nan 0.000 0.442 52 A N -0.348 122.569 122.820 0.161 0.000 1.997 52 A HA 0.059 4.379 4.320 -0.000 0.000 0.221 52 A C 2.255 179.895 177.584 0.093 0.000 1.172 52 A CA 2.282 54.382 52.037 0.105 0.000 0.645 52 A CB -0.732 18.310 19.000 0.071 0.000 0.813 52 A HN 1.188 nan 8.150 nan 0.000 0.454 53 A N -1.190 121.686 122.820 0.093 0.000 2.267 53 A HA 0.509 4.829 4.320 -0.000 0.000 0.213 53 A C 1.346 178.971 177.584 0.068 0.000 1.192 53 A CA 0.817 52.882 52.037 0.046 0.000 0.851 53 A CB -0.534 18.461 19.000 -0.010 0.000 0.881 53 A HN 0.710 nan 8.150 nan 0.000 0.494 54 G N -0.553 108.362 108.800 0.191 0.000 2.532 54 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 54 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 54 G C -1.504 173.456 174.900 0.099 0.000 1.349 54 G CA -0.844 44.412 45.100 0.260 0.000 1.038 54 G HN 0.042 nan 8.290 nan 0.000 0.518 55 P HA 0.009 nan 4.420 nan 0.000 0.222 55 P C 0.918 177.977 177.300 -0.401 0.000 1.147 55 P CA 0.945 63.857 63.100 -0.314 0.000 0.790 55 P CB 0.061 31.421 31.700 -0.568 0.000 0.780 56 F N -1.760 118.201 119.950 0.018 0.000 2.746 56 F HA 0.346 4.873 4.527 0.000 0.000 0.297 56 F C 2.024 177.828 175.800 0.008 0.000 1.113 56 F CA 0.652 58.647 58.000 -0.009 0.000 1.367 56 F CB -0.888 38.078 39.000 -0.057 0.000 1.111 56 F HN -0.022 nan 8.300 nan 0.000 0.590 57 G N 0.251 109.148 108.800 0.161 0.000 2.220 57 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.269 57 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.269 57 G C 0.498 175.465 174.900 0.111 0.000 0.977 57 G CA 0.832 45.999 45.100 0.112 0.000 0.634 57 G HN 0.571 nan 8.290 nan 0.000 0.539 58 T N -1.092 113.543 114.554 0.134 0.000 2.749 58 T HA 0.569 4.918 4.350 -0.000 0.000 0.310 58 T C 0.221 174.962 174.700 0.069 0.000 1.496 58 T CA 0.918 63.072 62.100 0.089 0.000 1.006 58 T CB 0.711 69.612 68.868 0.056 0.000 1.457 58 T HN 1.159 nan 8.240 nan 0.000 0.497 59 T N 1.670 116.243 114.554 0.031 0.000 2.926 59 T HA 0.571 4.921 4.350 -0.000 0.000 0.307 59 T C 0.554 175.200 174.700 -0.090 0.000 1.059 59 T CA -0.493 61.591 62.100 -0.026 0.000 1.122 59 T CB -0.267 68.604 68.868 0.005 0.000 0.972 59 T HN 0.759 nan 8.240 nan 0.000 0.545 60 I N -0.962 119.495 120.570 -0.188 0.000 2.740 60 I HA 0.819 4.989 4.170 -0.000 0.000 0.303 60 I C 0.196 176.246 176.117 -0.113 0.000 1.044 60 I CA -1.846 59.315 61.300 -0.233 0.000 1.064 60 I CB 1.610 39.294 38.000 -0.528 0.000 1.249 60 I HN 0.820 nan 8.210 nan 0.000 0.433 61 A N 2.733 125.455 122.820 -0.163 0.000 2.406 61 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 61 A C -0.406 176.944 177.584 -0.389 0.000 1.082 61 A CA 0.003 51.913 52.037 -0.212 0.000 0.786 61 A CB -0.419 18.456 19.000 -0.208 0.000 1.029 61 A HN 0.830 nan 8.150 nan 0.000 0.495 62 H N 0.482 119.139 119.070 -0.688 0.000 2.886 62 H HA 0.272 4.828 4.556 -0.000 0.000 0.329 62 H C 1.693 176.627 175.328 -0.656 0.000 1.044 62 H CA 1.053 56.605 56.048 -0.825 0.000 1.456 62 H CB 0.763 30.132 29.762 -0.656 0.000 1.464 62 H HN 0.752 nan 8.280 nan 0.000 0.573 63 G N 3.372 111.779 108.800 -0.656 0.000 2.469 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 63 G C 0.375 174.811 174.900 -0.773 0.000 1.136 63 G CA 0.410 44.767 45.100 -1.238 0.000 0.759 63 G HN 0.317 nan 8.290 nan 0.000 0.562 67 L N 2.850 124.170 121.223 0.161 0.000 2.042 67 L HA 0.254 4.594 4.340 -0.000 0.000 0.210 67 L C 2.384 179.329 176.870 0.125 0.000 1.076 67 L CA 2.661 57.629 54.840 0.213 0.000 0.749 67 L CB -0.713 41.560 42.059 0.357 0.000 0.893 67 L HN 0.377 nan 8.230 nan 0.000 0.432 68 A N -1.019 121.866 122.820 0.108 0.000 2.209 68 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 68 A C 2.063 179.675 177.584 0.047 0.000 1.158 68 A CA 0.990 53.084 52.037 0.095 0.000 0.742 68 A CB -0.876 18.221 19.000 0.162 0.000 0.790 68 A HN 0.538 nan 8.150 nan 0.000 0.472 69 L N -1.000 120.235 121.223 0.020 0.000 2.551 69 L HA -0.087 4.253 4.340 -0.000 0.000 0.228 69 L C 2.016 178.900 176.870 0.022 0.000 1.153 69 L CA -0.119 54.728 54.840 0.012 0.000 0.851 69 L CB -0.479 41.579 42.059 -0.002 0.000 0.959 69 L HN 0.270 nan 8.230 nan 0.000 0.451 70 L N 0.480 121.723 121.223 0.034 0.000 2.012 70 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 70 L C -0.096 176.791 176.870 0.028 0.000 1.073 70 L CA 2.351 57.212 54.840 0.035 0.000 0.748 70 L CB -1.755 40.330 42.059 0.044 0.000 0.891 70 L HN 0.146 nan 8.230 nan 0.000 0.431 71 P HA -0.209 nan 4.420 nan 0.000 0.214 71 P C 1.698 179.004 177.300 0.011 0.000 1.163 71 P CA 1.437 64.543 63.100 0.010 0.000 0.889 71 P CB -0.092 31.607 31.700 -0.002 0.000 0.790 72 R N 0.008 120.512 120.500 0.006 0.000 2.083 72 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 72 R C 2.182 178.505 176.300 0.039 0.000 1.137 72 R CA 1.548 57.655 56.100 0.012 0.000 0.951 72 R CB -0.943 29.360 30.300 0.004 0.000 0.851 72 R HN 0.154 nan 8.270 nan 0.000 0.434 73 L N 0.266 121.502 121.223 0.021 0.000 2.056 73 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 73 L C 2.624 179.496 176.870 0.003 0.000 1.078 73 L CA 1.360 56.206 54.840 0.011 0.000 0.749 73 L CB -0.436 41.623 42.059 0.001 0.000 0.901 73 L HN 0.321 nan 8.230 nan 0.000 0.433 74 Q N -0.999 118.799 119.800 -0.004 0.000 2.167 74 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 74 Q C 2.049 177.895 176.000 -0.256 0.000 0.970 74 Q CA 1.371 57.125 55.803 -0.081 0.000 0.855 74 Q CB -0.194 28.518 28.738 -0.043 0.000 0.911 74 Q HN 0.495 nan 8.270 nan 0.000 0.438 75 H N 0.460 119.403 119.070 -0.211 0.000 2.421 75 H HA -0.019 4.537 4.556 -0.000 0.000 0.298 75 H C 0.561 175.814 175.328 -0.125 0.000 1.087 75 H CA 0.898 56.835 56.048 -0.186 0.000 1.330 75 H CB 0.309 30.012 29.762 -0.097 0.000 1.388 75 H HN 0.172 nan 8.280 nan 0.000 0.526 79 T N -0.848 113.797 114.554 0.151 0.000 2.901 79 T HA 0.818 5.168 4.350 -0.000 0.000 0.293 79 T C -1.714 173.129 174.700 0.238 0.000 1.084 79 T CA -0.972 61.181 62.100 0.088 0.000 1.008 79 T CB 1.805 70.654 68.868 -0.032 0.000 1.170 79 T HN 0.888 nan 8.240 nan 0.000 0.509 80 V N 2.003 121.986 119.914 0.115 0.000 2.407 80 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 80 V C 0.100 176.200 176.094 0.010 0.000 1.018 80 V CA -0.936 61.373 62.300 0.016 0.000 0.842 80 V CB 1.407 33.007 31.823 -0.372 0.000 0.996 80 V HN 0.872 nan 8.190 nan 0.000 0.426 81 K N 2.277 122.697 120.400 0.032 0.000 2.107 81 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 81 K C 1.198 177.806 176.600 0.014 0.000 1.012 81 K CA 0.392 56.695 56.287 0.027 0.000 0.920 81 K CB 0.861 33.377 32.500 0.027 0.000 1.033 81 K HN 1.042 nan 8.250 nan 0.000 0.478 82 G N -0.561 108.252 108.800 0.021 0.000 2.148 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 82 G C -0.145 174.771 174.900 0.027 0.000 0.981 82 G CA 0.369 45.480 45.100 0.019 0.000 0.670 82 G HN 0.503 nan 8.290 nan 0.000 0.528 83 V N -3.639 116.300 119.914 0.042 0.000 2.769 83 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 83 V C 1.051 177.191 176.094 0.075 0.000 1.061 83 V CA -0.433 61.909 62.300 0.071 0.000 0.931 83 V CB 1.723 33.620 31.823 0.123 0.000 1.010 83 V HN 0.076 nan 8.190 nan 0.000 0.433 84 K N 2.133 122.574 120.400 0.068 0.000 2.186 84 K HA 0.372 4.692 4.320 -0.000 0.000 0.202 84 K C 0.002 176.639 176.600 0.062 0.000 1.052 84 K CA 1.492 57.811 56.287 0.054 0.000 0.965 84 K CB 0.012 32.534 32.500 0.037 0.000 0.746 84 K HN 0.793 nan 8.250 nan 0.000 0.457 85 L N -4.970 116.301 121.223 0.079 0.000 2.775 85 L HA 0.676 5.016 4.340 -0.000 0.000 0.263 85 L C -1.955 174.963 176.870 0.080 0.000 1.017 85 L CA -1.213 53.668 54.840 0.067 0.000 0.891 85 L CB 1.758 43.835 42.059 0.031 0.000 1.482 85 L HN -0.218 nan 8.230 nan 0.000 0.410 86 A N 1.735 124.575 122.820 0.034 0.000 2.343 86 A HA 0.881 5.201 4.320 -0.000 0.000 0.316 86 A C -1.134 176.393 177.584 -0.095 0.000 1.104 86 A CA -0.422 51.563 52.037 -0.087 0.000 0.768 86 A CB 1.182 20.108 19.000 -0.125 0.000 1.213 86 A HN 0.997 nan 8.150 nan 0.000 0.456 87 I N 2.060 122.559 120.570 -0.119 0.000 2.509 87 I HA 0.367 4.536 4.170 -0.000 0.000 0.293 87 I C -0.505 175.584 176.117 -0.047 0.000 1.020 87 I CA -0.793 60.471 61.300 -0.059 0.000 1.088 87 I CB 1.709 39.694 38.000 -0.024 0.000 1.267 87 I HN 0.681 nan 8.210 nan 0.000 0.430 88 N N 5.646 124.336 118.700 -0.016 0.000 2.416 88 N HA -0.056 4.684 4.740 -0.000 0.000 0.265 88 N C -0.097 175.454 175.510 0.069 0.000 1.195 88 N CA 0.475 53.529 53.050 0.006 0.000 0.943 88 N CB 0.396 38.881 38.487 -0.004 0.000 1.115 88 N HN 0.670 nan 8.380 nan 0.000 0.481 89 Y N 3.935 124.202 120.300 -0.055 0.000 2.476 89 Y HA 0.338 4.888 4.550 -0.000 0.000 0.283 89 Y C 1.019 176.905 175.900 -0.024 0.000 1.109 89 Y CA 0.979 59.055 58.100 -0.040 0.000 1.246 89 Y CB 0.047 38.481 38.460 -0.043 0.000 1.068 89 Y HN 0.601 nan 8.280 nan 0.000 0.552 90 G N -0.374 108.338 108.800 -0.147 0.000 2.351 90 G HA2 0.307 4.267 3.960 -0.000 0.000 0.279 90 G HA3 0.307 4.267 3.960 -0.000 0.000 0.279 90 G C -2.289 172.555 174.900 -0.093 0.000 1.297 90 G CA -0.639 44.337 45.100 -0.206 0.000 0.886 90 G HN 0.095 nan 8.290 nan 0.000 0.493 91 L N -0.052 121.118 121.223 -0.087 0.000 2.434 91 L HA 0.521 4.860 4.340 -0.000 0.000 0.260 91 L C 0.327 177.169 176.870 -0.048 0.000 0.983 91 L CA -1.118 53.696 54.840 -0.042 0.000 0.820 91 L CB 2.408 44.456 42.059 -0.018 0.000 1.361 91 L HN 0.481 nan 8.230 nan 0.000 0.410 92 N N 0.695 119.374 118.700 -0.035 0.000 2.432 92 N HA 0.127 4.867 4.740 -0.000 0.000 0.174 92 N C -0.266 175.222 175.510 -0.036 0.000 1.037 92 N CA 0.519 53.550 53.050 -0.032 0.000 0.892 92 N CB 0.697 39.172 38.487 -0.020 0.000 1.049 92 N HN 0.474 nan 8.380 nan 0.000 0.442 93 K N 0.076 120.448 120.400 -0.047 0.000 2.589 93 K HA 0.401 4.721 4.320 -0.000 0.000 0.265 93 K C -2.068 174.468 176.600 -0.106 0.000 0.935 93 K CA -0.341 55.906 56.287 -0.066 0.000 0.850 93 K CB 1.868 34.331 32.500 -0.061 0.000 1.372 93 K HN -0.297 nan 8.250 nan 0.000 0.420 94 V N 3.450 123.268 119.914 -0.159 0.000 2.808 94 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 94 V C -0.996 174.844 176.094 -0.423 0.000 1.099 94 V CA -0.970 61.145 62.300 -0.308 0.000 0.920 94 V CB 2.004 33.619 31.823 -0.346 0.000 1.014 94 V HN 0.702 nan 8.190 nan 0.000 0.425 95 R N 2.577 122.759 120.500 -0.530 0.000 2.771 95 R HA 0.622 4.962 4.340 -0.000 0.000 0.274 95 R C -1.747 174.170 176.300 -0.639 0.000 0.987 95 R CA -0.647 55.176 56.100 -0.463 0.000 0.908 95 R CB 2.160 32.341 30.300 -0.199 0.000 1.213 95 R HN 0.594 nan 8.270 nan 0.000 0.468 96 F N 1.641 121.556 119.950 -0.057 0.000 2.531 96 F HA 0.354 4.881 4.527 -0.000 0.000 0.333 96 F C -1.426 174.350 175.800 -0.041 0.000 1.292 96 F CA -1.845 56.117 58.000 -0.063 0.000 1.184 96 F CB 1.136 40.076 39.000 -0.100 0.000 1.426 96 F HN 0.306 nan 8.300 nan 0.000 0.559 97 P HA -0.089 nan 4.420 nan 0.000 0.216 97 P C 0.080 177.425 177.300 0.075 0.000 1.150 97 P CA 1.015 64.152 63.100 0.062 0.000 0.837 97 P CB 0.427 32.146 31.700 0.032 0.000 0.786 98 A N -1.237 121.629 122.820 0.077 0.000 2.386 98 A HA 0.625 4.945 4.320 -0.000 0.000 0.311 98 A C -2.773 174.826 177.584 0.024 0.000 1.068 98 A CA -1.795 50.278 52.037 0.060 0.000 0.743 98 A CB 0.650 19.683 19.000 0.054 0.000 1.258 98 A HN -0.139 nan 8.150 nan 0.000 0.429 99 P HA 0.306 nan 4.420 nan 0.000 0.272 99 P C -0.705 176.527 177.300 -0.114 0.000 1.230 99 P CA -0.199 62.805 63.100 -0.161 0.000 0.788 99 P CB 0.648 32.135 31.700 -0.355 0.000 0.949 100 V N 3.655 123.476 119.914 -0.155 0.000 2.294 100 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 100 V C -2.171 173.854 176.094 -0.115 0.000 1.027 100 V CA -1.887 60.355 62.300 -0.096 0.000 0.823 100 V CB 0.845 32.617 31.823 -0.085 0.000 1.030 100 V HN 0.522 nan 8.190 nan 0.000 0.457 101 P HA 0.059 nan 4.420 nan 0.000 0.265 101 P C 0.065 177.336 177.300 -0.047 0.000 1.193 101 P CA 0.132 63.194 63.100 -0.063 0.000 0.765 101 P CB 0.521 32.208 31.700 -0.022 0.000 0.823 102 V N 3.174 123.062 119.914 -0.043 0.000 2.788 102 V HA 0.192 4.312 4.120 -0.000 0.000 0.307 102 V C 1.774 177.861 176.094 -0.011 0.000 1.069 102 V CA 2.012 64.298 62.300 -0.023 0.000 1.173 102 V CB -0.298 31.520 31.823 -0.008 0.000 0.925 102 V HN 1.041 nan 8.190 nan 0.000 0.492 103 G N 3.481 112.277 108.800 -0.006 0.000 2.253 103 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 103 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 103 G C 0.470 175.363 174.900 -0.012 0.000 0.998 103 G CA 0.249 45.346 45.100 -0.006 0.000 0.621 103 G HN 0.772 nan 8.290 nan 0.000 0.524 104 S N 0.720 116.413 115.700 -0.012 0.000 2.600 104 S HA 0.575 5.045 4.470 -0.000 0.000 0.265 104 S C 0.712 175.319 174.600 0.011 0.000 1.325 104 S CA -0.217 57.975 58.200 -0.013 0.000 1.002 104 S CB 0.799 63.996 63.200 -0.004 0.000 0.921 104 S HN 0.508 nan 8.310 nan 0.000 0.554 105 R N 0.762 121.265 120.500 0.005 0.000 2.474 105 R HA 0.603 4.943 4.340 -0.000 0.000 0.295 105 R C -0.605 175.888 176.300 0.322 0.000 0.980 105 R CA -0.656 55.513 56.100 0.116 0.000 0.934 105 R CB 1.266 31.550 30.300 -0.027 0.000 1.101 105 R HN 0.501 nan 8.270 nan 0.000 0.469 106 V N -0.432 119.723 119.914 0.402 0.000 2.914 106 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 106 V C -0.555 175.649 176.094 0.183 0.000 1.084 106 V CA -1.081 61.419 62.300 0.333 0.000 0.963 106 V CB 2.167 34.073 31.823 0.137 0.000 1.025 106 V HN 0.871 nan 8.190 nan 0.000 0.432 107 R N 1.840 122.262 120.500 -0.130 0.000 2.643 107 R HA 0.834 5.174 4.340 -0.000 0.000 0.269 107 R C -1.238 174.906 176.300 -0.261 0.000 1.037 107 R CA 0.016 55.862 56.100 -0.424 0.000 0.894 107 R CB 2.185 31.733 30.300 -1.253 0.000 1.238 107 R HN 1.399 nan 8.270 nan 0.000 0.459 108 A N 1.738 124.443 122.820 -0.191 0.000 2.355 108 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 108 A C -1.043 176.483 177.584 -0.095 0.000 1.117 108 A CA -0.599 51.376 52.037 -0.103 0.000 0.785 108 A CB 2.056 21.031 19.000 -0.041 0.000 1.254 108 A HN 0.617 nan 8.150 nan 0.000 0.453 109 T N 1.568 116.088 114.554 -0.057 0.000 2.824 109 T HA 0.646 4.995 4.350 -0.000 0.000 0.282 109 T C -0.301 174.402 174.700 0.005 0.000 0.993 109 T CA -0.269 61.812 62.100 -0.031 0.000 0.967 109 T CB 1.336 70.181 68.868 -0.039 0.000 0.960 109 T HN 0.580 nan 8.240 nan 0.000 0.441 110 S N 1.532 117.254 115.700 0.037 0.000 2.568 110 S HA 0.818 5.288 4.470 -0.000 0.000 0.293 110 S C -0.635 173.983 174.600 0.031 0.000 1.089 110 S CA -0.821 57.411 58.200 0.053 0.000 0.945 110 S CB 1.818 65.094 63.200 0.126 0.000 1.077 110 S HN 0.647 nan 8.310 nan 0.000 0.485 111 S N 1.355 117.062 115.700 0.011 0.000 2.570 111 S HA 0.555 5.025 4.470 -0.000 0.000 0.286 111 S C -1.332 173.250 174.600 -0.031 0.000 1.099 111 S CA -0.642 57.550 58.200 -0.013 0.000 0.913 111 S CB 1.435 64.629 63.200 -0.011 0.000 1.085 111 S HN 0.547 nan 8.310 nan 0.000 0.480 112 L N 3.623 124.809 121.223 -0.061 0.000 2.283 112 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 112 L C 0.702 177.544 176.870 -0.047 0.000 1.073 112 L CA 0.322 55.115 54.840 -0.078 0.000 0.822 112 L CB 0.465 42.438 42.059 -0.143 0.000 1.186 112 L HN 0.604 nan 8.230 nan 0.000 0.436 113 V N 4.439 124.335 119.914 -0.030 0.000 2.346 113 V HA 0.316 4.436 4.120 -0.000 0.000 0.244 113 V C 1.149 177.230 176.094 -0.022 0.000 1.037 113 V CA 1.223 63.511 62.300 -0.020 0.000 1.029 113 V CB -0.727 31.090 31.823 -0.009 0.000 0.663 113 V HN 0.933 nan 8.190 nan 0.000 0.454 114 G N -1.549 107.236 108.800 -0.025 0.000 2.547 114 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 114 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 114 G C -2.118 172.767 174.900 -0.025 0.000 1.471 114 G CA -0.338 44.748 45.100 -0.024 0.000 0.798 114 G HN -0.058 nan 8.290 nan 0.000 0.504 115 V N 0.421 120.317 119.914 -0.029 0.000 2.577 115 V HA 0.602 4.721 4.120 -0.000 0.000 0.303 115 V C -0.460 175.624 176.094 -0.018 0.000 1.042 115 V CA -0.694 61.590 62.300 -0.026 0.000 0.872 115 V CB 1.768 33.556 31.823 -0.058 0.000 0.998 115 V HN 0.868 nan 8.190 nan 0.000 0.423 116 E N 2.941 123.136 120.200 -0.009 0.000 2.145 116 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 116 E C -1.243 175.347 176.600 -0.017 0.000 0.906 116 E CA -0.669 55.723 56.400 -0.014 0.000 0.761 116 E CB 1.442 31.134 29.700 -0.014 0.000 1.116 116 E HN 0.742 nan 8.360 nan 0.000 0.408 117 D N 4.569 124.958 120.400 -0.018 0.000 2.312 117 D HA 0.072 4.712 4.640 -0.000 0.000 0.252 117 D C 0.485 176.770 176.300 -0.025 0.000 1.150 117 D CA -0.001 53.988 54.000 -0.018 0.000 0.870 117 D CB 1.046 41.836 40.800 -0.016 0.000 1.153 117 D HN 0.553 nan 8.370 nan 0.000 0.457 118 L N 2.810 124.015 121.223 -0.031 0.000 2.616 118 L HA 0.352 4.691 4.340 -0.000 0.000 0.229 118 L C 1.176 178.026 176.870 -0.034 0.000 1.110 118 L CA 0.230 55.044 54.840 -0.045 0.000 0.884 118 L CB -0.343 41.673 42.059 -0.072 0.000 1.115 118 L HN 0.698 nan 8.230 nan 0.000 0.481 119 G N 0.650 109.436 108.800 -0.023 0.000 2.650 119 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 119 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 119 G C 0.026 174.918 174.900 -0.013 0.000 1.205 119 G CA -0.293 44.797 45.100 -0.017 0.000 0.781 119 G HN 0.463 nan 8.290 nan 0.000 0.648 120 N N -1.229 117.467 118.700 -0.008 0.000 2.967 120 N HA -0.088 4.652 4.740 -0.000 0.000 0.241 120 N C 1.600 177.111 175.510 0.002 0.000 0.983 120 N CA 1.600 54.648 53.050 -0.004 0.000 0.918 120 N CB -1.118 37.365 38.487 -0.006 0.000 1.109 120 N HN 2.635 nan 8.380 nan 0.000 0.567 121 G N -0.922 107.880 108.800 0.003 0.000 2.176 121 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 121 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 121 G C 0.119 175.031 174.900 0.021 0.000 0.979 121 G CA 0.679 45.785 45.100 0.009 0.000 0.641 121 G HN 0.401 nan 8.290 nan 0.000 0.530 122 T N 1.509 116.072 114.554 0.015 0.000 2.729 122 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 122 T C 0.412 175.122 174.700 0.018 0.000 0.928 122 T CA 0.383 62.496 62.100 0.022 0.000 1.045 122 T CB 1.643 70.509 68.868 -0.004 0.000 0.902 122 T HN 1.414 nan 8.240 nan 0.000 0.500 123 V N 2.322 122.271 119.914 0.059 0.000 3.001 123 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 123 V C -0.934 175.207 176.094 0.079 0.000 1.099 123 V CA -1.212 61.119 62.300 0.052 0.000 0.989 123 V CB 2.184 34.034 31.823 0.046 0.000 1.040 123 V HN 0.744 nan 8.190 nan 0.000 0.434 124 Q N 1.866 121.686 119.800 0.032 0.000 2.333 124 Q HA 0.790 5.129 4.340 -0.000 0.000 0.268 124 Q C -0.606 175.424 176.000 0.050 0.000 1.007 124 Q CA -0.440 55.372 55.803 0.014 0.000 0.810 124 Q CB 1.761 30.470 28.738 -0.048 0.000 1.264 124 Q HN 1.349 nan 8.270 nan 0.000 0.452 125 A N 3.133 126.003 122.820 0.085 0.000 2.292 125 A HA 0.619 4.938 4.320 -0.000 0.000 0.319 125 A C -0.539 177.078 177.584 0.055 0.000 1.206 125 A CA -0.460 51.627 52.037 0.083 0.000 0.835 125 A CB 1.258 20.368 19.000 0.183 0.000 1.164 125 A HN 0.685 nan 8.150 nan 0.000 0.505 126 T N 2.242 116.816 114.554 0.033 0.000 2.767 126 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 126 T C -0.315 174.397 174.700 0.020 0.000 0.963 126 T CA -0.176 61.942 62.100 0.030 0.000 1.019 126 T CB 0.845 69.727 68.868 0.024 0.000 0.923 126 T HN 0.431 nan 8.240 nan 0.000 0.468 127 V N 3.443 123.375 119.914 0.030 0.000 2.656 127 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 127 V C 0.065 176.172 176.094 0.022 0.000 1.051 127 V CA -1.053 61.267 62.300 0.033 0.000 0.893 127 V CB 2.185 34.057 31.823 0.082 0.000 0.999 127 V HN 1.020 nan 8.190 nan 0.000 0.426 128 S N 2.460 118.167 115.700 0.012 0.000 2.462 128 S HA 0.793 5.263 4.470 -0.000 0.000 0.294 128 S C -0.338 174.268 174.600 0.010 0.000 1.144 128 S CA -0.548 57.654 58.200 0.002 0.000 1.088 128 S CB 1.471 64.667 63.200 -0.007 0.000 1.009 128 S HN 0.700 nan 8.310 nan 0.000 0.484 129 T N 2.352 116.907 114.554 0.001 0.000 2.893 129 T HA 0.588 4.938 4.350 -0.000 0.000 0.293 129 T C -0.763 173.927 174.700 -0.016 0.000 1.027 129 T CA -0.575 61.528 62.100 0.004 0.000 0.988 129 T CB 1.901 70.780 68.868 0.019 0.000 1.043 129 T HN 0.654 nan 8.240 nan 0.000 0.461 130 T N 2.281 116.825 114.554 -0.016 0.000 2.792 130 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 130 T C -0.386 174.300 174.700 -0.022 0.000 0.990 130 T CA -0.486 61.601 62.100 -0.022 0.000 0.960 130 T CB 1.067 69.922 68.868 -0.020 0.000 0.939 130 T HN 0.365 nan 8.240 nan 0.000 0.439 131 V N 4.907 124.815 119.914 -0.011 0.000 2.347 131 V HA 0.342 4.462 4.120 -0.000 0.000 0.280 131 V C 0.464 176.568 176.094 0.016 0.000 1.021 131 V CA -0.892 61.406 62.300 -0.004 0.000 0.847 131 V CB 0.908 32.744 31.823 0.022 0.000 0.990 131 V HN 0.912 nan 8.190 nan 0.000 0.444 132 E N 4.310 124.513 120.200 0.005 0.000 2.283 132 E HA 0.669 5.019 4.350 -0.000 0.000 0.271 132 E C -1.089 175.607 176.600 0.162 0.000 1.031 132 E CA -0.699 55.743 56.400 0.070 0.000 0.868 132 E CB 2.449 32.190 29.700 0.068 0.000 1.094 132 E HN 0.383 nan 8.360 nan 0.000 0.401 133 V N 2.114 122.142 119.914 0.190 0.000 2.487 133 V HA 0.075 4.195 4.120 -0.000 0.000 0.298 133 V C 0.825 177.039 176.094 0.199 0.000 1.028 133 V CA -0.372 62.057 62.300 0.216 0.000 0.860 133 V CB 1.390 33.278 31.823 0.108 0.000 0.991 133 V HN 1.025 nan 8.190 nan 0.000 0.427 134 E N 3.833 124.128 120.200 0.157 0.000 2.219 134 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 134 E C 1.498 178.070 176.600 -0.047 0.000 0.998 134 E CA 1.586 57.944 56.400 -0.070 0.000 0.818 134 E CB 0.023 29.419 29.700 -0.506 0.000 0.741 134 E HN 0.953 nan 8.360 nan 0.000 0.477 135 G N -0.060 108.730 108.800 -0.018 0.000 3.284 135 G HA2 0.068 4.027 3.960 -0.000 0.000 0.236 135 G HA3 0.068 4.027 3.960 -0.000 0.000 0.236 135 G C -0.094 174.817 174.900 0.018 0.000 1.158 135 G CA 0.346 45.440 45.100 -0.010 0.000 0.774 135 G HN 0.204 nan 8.290 nan 0.000 0.545 136 S N -1.888 113.835 115.700 0.039 0.000 2.588 136 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 136 S C 0.929 175.561 174.600 0.053 0.000 1.130 136 S CA 0.278 58.504 58.200 0.043 0.000 0.855 136 S CB 1.722 64.949 63.200 0.045 0.000 1.116 136 S HN 0.384 nan 8.310 nan 0.000 0.472 137 A N 1.751 124.598 122.820 0.044 0.000 1.929 137 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 137 A C 0.928 178.539 177.584 0.045 0.000 1.176 137 A CA 0.736 52.799 52.037 0.044 0.000 0.628 137 A CB -0.518 18.502 19.000 0.034 0.000 0.816 137 A HN 0.784 nan 8.150 nan 0.000 0.444 138 K N 0.858 121.284 120.400 0.044 0.000 2.218 138 K HA 0.333 4.653 4.320 -0.000 0.000 0.276 138 K C -2.620 174.008 176.600 0.047 0.000 1.022 138 K CA -2.004 54.307 56.287 0.040 0.000 0.946 138 K CB 0.419 32.944 32.500 0.040 0.000 1.000 138 K HN 0.144 nan 8.250 nan 0.000 0.468 139 P HA -0.015 nan 4.420 nan 0.000 0.272 139 P C -0.288 177.044 177.300 0.053 0.000 1.230 139 P CA -0.016 63.108 63.100 0.040 0.000 0.788 139 P CB 0.830 32.540 31.700 0.016 0.000 0.949 140 A N 0.642 123.501 122.820 0.066 0.000 1.970 140 A HA 0.081 4.400 4.320 -0.000 0.000 0.216 140 A C 0.910 178.585 177.584 0.151 0.000 1.170 140 A CA 1.085 53.179 52.037 0.094 0.000 0.645 140 A CB -0.450 18.597 19.000 0.079 0.000 0.816 140 A HN 0.643 nan 8.150 nan 0.000 0.447 141 C N -1.149 118.195 119.300 0.072 0.000 3.006 141 C HA 0.563 5.023 4.460 -0.000 0.000 0.359 141 C C -1.662 173.283 174.990 -0.076 0.000 1.103 141 C CA -0.621 58.393 59.018 -0.007 0.000 1.286 141 C CB 0.897 28.686 27.740 0.082 0.000 1.694 141 C HN 0.271 nan 8.230 nan 0.000 0.511 142 V N 4.819 124.636 119.914 -0.162 0.000 2.483 142 V HA 0.887 5.006 4.120 -0.000 0.000 0.297 142 V C 0.282 176.279 176.094 -0.162 0.000 1.027 142 V CA 0.030 62.258 62.300 -0.121 0.000 0.855 142 V CB 1.289 33.055 31.823 -0.096 0.000 0.995 142 V HN 1.262 nan 8.190 nan 0.000 0.424 143 A N 3.711 126.467 122.820 -0.107 0.000 2.449 143 A HA 0.836 5.155 4.320 -0.000 0.000 0.302 143 A C -0.830 176.722 177.584 -0.053 0.000 1.048 143 A CA -0.629 51.349 52.037 -0.099 0.000 0.708 143 A CB 1.766 20.719 19.000 -0.079 0.000 1.274 143 A HN 0.806 nan 8.150 nan 0.000 0.410 144 E N 1.332 121.504 120.200 -0.047 0.000 2.145 144 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 144 E C -0.322 176.270 176.600 -0.013 0.000 0.906 144 E CA -0.307 56.079 56.400 -0.023 0.000 0.761 144 E CB 1.059 30.746 29.700 -0.023 0.000 1.116 144 E HN 0.768 nan 8.360 nan 0.000 0.408 145 S N 3.822 119.525 115.700 0.005 0.000 2.638 145 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 145 S C -0.356 174.260 174.600 0.027 0.000 1.096 145 S CA -0.876 57.331 58.200 0.012 0.000 0.953 145 S CB 1.179 64.392 63.200 0.021 0.000 1.107 145 S HN 0.464 nan 8.310 nan 0.000 0.503 146 I N 1.323 121.913 120.570 0.033 0.000 2.447 146 I HA 0.485 4.654 4.170 -0.000 0.000 0.287 146 I C -1.313 174.832 176.117 0.048 0.000 1.023 146 I CA -0.959 60.381 61.300 0.068 0.000 1.083 146 I CB 2.138 40.225 38.000 0.146 0.000 1.245 146 I HN 0.409 nan 8.210 nan 0.000 0.434 147 V N 6.089 125.994 119.914 -0.015 0.000 2.448 147 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 147 V C -0.083 175.854 176.094 -0.262 0.000 1.025 147 V CA -0.704 61.495 62.300 -0.169 0.000 0.859 147 V CB 1.981 33.635 31.823 -0.282 0.000 0.988 147 V HN 0.691 nan 8.190 nan 0.000 0.431 148 R N 3.696 124.046 120.500 -0.250 0.000 2.229 148 R HA 0.455 4.795 4.340 -0.000 0.000 0.332 148 R C -1.644 174.488 176.300 -0.279 0.000 0.989 148 R CA -0.470 55.508 56.100 -0.202 0.000 0.842 148 R CB 0.673 30.895 30.300 -0.131 0.000 1.119 148 R HN 0.642 nan 8.270 nan 0.000 0.456 149 Y N 3.612 123.910 120.300 -0.003 0.000 2.367 149 Y HA 0.297 4.847 4.550 0.000 0.000 0.342 149 Y C 0.262 176.158 175.900 -0.007 0.000 0.979 149 Y CA -0.333 57.770 58.100 0.005 0.000 1.161 149 Y CB 1.444 39.909 38.460 0.008 0.000 1.155 149 Y HN 0.235 nan 8.280 nan 0.000 0.503 150 V N 0.000 119.987 119.914 0.121 0.000 2.409 150 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 150 V CA 0.000 62.336 62.300 0.059 0.000 1.235 150 V CB 0.000 31.836 31.823 0.022 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556