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 3izr_1_e DATA FIRST_RESID 1 DATA SEQUENCE MASEAAKVAV PEKVILKRRR EEVWAAEKKQ KVAAEKIKAA ENTKVIYARA DATA SEQUENCE EQYAGEYEAQ DKELVQLKRE ARMKGGFYVS PEAKPLFVVR IRGINAMHPK DATA SEQUENCE TKKILQLLRL RQIFNGVFLK VNKATINMLR RVEPYVTYGY PNLKSVRELI DATA SEQUENCE YKRGYGKLNK QRIPLANNKV IEEGLGKHNI ICIEDLVHEI LTVGPHFKEA DATA SEQUENCE NNFLWPFKLK APLGGLKKKR NHYVEGGDAG NRENYINQLV RRMN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 0.326 123.147 122.820 0.002 0.000 1.883 2 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 2 A C 2.030 179.615 177.584 0.002 0.000 1.186 2 A CA 3.233 55.271 52.037 0.002 0.000 0.624 2 A CB -1.023 17.978 19.000 0.002 0.000 0.822 2 A HN 0.978 nan 8.150 nan 0.000 0.444 3 S N 0.250 115.951 115.700 0.002 0.000 2.359 3 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 3 S C 1.690 176.292 174.600 0.002 0.000 1.035 3 S CA 1.619 59.820 58.200 0.002 0.000 1.018 3 S CB -0.662 62.539 63.200 0.002 0.000 0.876 3 S HN 0.678 nan 8.310 nan 0.000 0.448 4 E N 2.051 122.252 120.200 0.002 0.000 2.058 4 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 4 E C 2.483 179.085 176.600 0.003 0.000 0.997 4 E CA 1.150 57.552 56.400 0.003 0.000 0.801 4 E CB -0.507 29.195 29.700 0.002 0.000 0.746 4 E HN 0.710 nan 8.360 nan 0.000 0.450 5 A N 1.437 124.259 122.820 0.003 0.000 1.902 5 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 5 A C 2.396 179.982 177.584 0.003 0.000 1.181 5 A CA 1.648 53.687 52.037 0.003 0.000 0.623 5 A CB -0.718 18.283 19.000 0.003 0.000 0.818 5 A HN 0.293 nan 8.150 nan 0.000 0.443 6 A N -0.168 122.654 122.820 0.003 0.000 1.865 6 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 6 A C 2.110 179.696 177.584 0.003 0.000 1.191 6 A CA 1.985 54.023 52.037 0.003 0.000 0.623 6 A CB -0.534 18.467 19.000 0.002 0.000 0.826 6 A HN 0.519 nan 8.150 nan 0.000 0.444 7 K N -0.626 119.776 120.400 0.003 0.000 2.074 7 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 7 K C 1.873 178.475 176.600 0.004 0.000 1.048 7 K CA 1.555 57.844 56.287 0.003 0.000 0.926 7 K CB -0.430 32.072 32.500 0.003 0.000 0.713 7 K HN 0.289 nan 8.250 nan 0.000 0.444 8 V N 1.037 120.953 119.914 0.004 0.000 2.287 8 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 8 V C 2.293 178.390 176.094 0.005 0.000 1.053 8 V CA 2.103 64.406 62.300 0.004 0.000 1.027 8 V CB -0.667 31.159 31.823 0.004 0.000 0.646 8 V HN 0.431 nan 8.190 nan 0.000 0.447 9 A N -0.379 122.444 122.820 0.005 0.000 1.883 9 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 9 A C 2.393 179.980 177.584 0.006 0.000 1.186 9 A CA 2.280 54.320 52.037 0.005 0.000 0.624 9 A CB -0.781 18.222 19.000 0.004 0.000 0.822 9 A HN 0.342 nan 8.150 nan 0.000 0.444 10 V N 1.135 121.052 119.914 0.005 0.000 2.287 10 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 10 V C -0.010 176.087 176.094 0.006 0.000 1.053 10 V CA 2.485 64.788 62.300 0.005 0.000 1.027 10 V CB -1.622 30.204 31.823 0.004 0.000 0.646 10 V HN 0.487 nan 8.190 nan 0.000 0.447 11 P HA -0.152 nan 4.420 nan 0.000 0.217 11 P C 1.482 178.787 177.300 0.009 0.000 1.150 11 P CA 1.419 64.523 63.100 0.008 0.000 0.832 11 P CB 0.057 31.762 31.700 0.007 0.000 0.787 12 E N 0.376 120.581 120.200 0.008 0.000 2.051 12 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 12 E C 2.097 178.704 176.600 0.012 0.000 0.991 12 E CA 1.208 57.614 56.400 0.009 0.000 0.799 12 E CB -0.267 29.438 29.700 0.008 0.000 0.748 12 E HN 0.313 nan 8.360 nan 0.000 0.449 13 K N 0.309 120.716 120.400 0.011 0.000 2.057 13 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 13 K C 2.159 178.768 176.600 0.014 0.000 1.049 13 K CA 1.092 57.387 56.287 0.012 0.000 0.931 13 K CB -0.063 32.443 32.500 0.010 0.000 0.714 13 K HN -0.011 nan 8.250 nan 0.000 0.440 14 V N 1.674 121.596 119.914 0.012 0.000 2.427 14 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 14 V C 2.097 178.202 176.094 0.017 0.000 1.051 14 V CA 1.516 63.824 62.300 0.013 0.000 1.048 14 V CB -0.373 31.456 31.823 0.010 0.000 0.666 14 V HN 0.265 nan 8.190 nan 0.000 0.456 15 I N -0.478 120.102 120.570 0.017 0.000 2.394 15 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 15 I C 2.201 178.332 176.117 0.024 0.000 1.136 15 I CA 1.325 62.636 61.300 0.018 0.000 1.425 15 I CB -0.222 37.787 38.000 0.015 0.000 1.079 15 I HN 0.264 nan 8.210 nan 0.000 0.425 16 L N 0.252 121.491 121.223 0.026 0.000 2.093 16 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 16 L C 2.475 179.373 176.870 0.047 0.000 1.085 16 L CA 1.430 56.290 54.840 0.034 0.000 0.755 16 L CB -0.533 41.545 42.059 0.033 0.000 0.904 16 L HN 0.176 nan 8.230 nan 0.000 0.435 17 K N -0.113 120.312 120.400 0.042 0.000 2.057 17 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 17 K C 2.254 178.891 176.600 0.061 0.000 1.050 17 K CA 1.035 57.352 56.287 0.050 0.000 0.935 17 K CB -0.083 32.435 32.500 0.030 0.000 0.715 17 K HN 0.247 nan 8.250 nan 0.000 0.439 18 R N 0.693 121.222 120.500 0.049 0.000 2.092 18 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 18 R C 2.345 178.684 176.300 0.065 0.000 1.119 18 R CA 1.156 57.286 56.100 0.051 0.000 0.970 18 R CB -0.160 30.161 30.300 0.035 0.000 0.864 18 R HN 0.151 nan 8.270 nan 0.000 0.440 19 R N 0.360 120.895 120.500 0.059 0.000 2.096 19 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 19 R C 2.330 178.682 176.300 0.086 0.000 1.127 19 R CA 1.296 57.429 56.100 0.055 0.000 0.968 19 R CB -0.189 30.133 30.300 0.037 0.000 0.861 19 R HN 0.214 nan 8.270 nan 0.000 0.440 20 R N 0.665 121.250 120.500 0.142 0.000 2.081 20 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 20 R C 2.094 178.709 176.300 0.526 0.000 1.131 20 R CA 1.443 57.702 56.100 0.265 0.000 0.960 20 R CB -0.125 30.391 30.300 0.360 0.000 0.856 20 R HN 0.371 nan 8.270 nan 0.000 0.436 21 E N 0.524 120.955 120.200 0.385 0.000 2.107 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 21 E C 1.853 178.603 176.600 0.250 0.000 0.982 21 E CA 0.892 57.490 56.400 0.330 0.000 0.809 21 E CB 0.093 29.866 29.700 0.121 0.000 0.756 21 E HN 0.410 nan 8.360 nan 0.000 0.459 22 E N 0.459 120.749 120.200 0.150 0.000 2.106 22 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 22 E C 2.192 178.838 176.600 0.077 0.000 0.984 22 E CA 0.892 57.348 56.400 0.094 0.000 0.806 22 E CB 0.097 29.831 29.700 0.057 0.000 0.750 22 E HN 0.059 nan 8.360 nan 0.000 0.458 23 V N 0.272 120.219 119.914 0.054 0.000 2.343 23 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 23 V C 1.774 177.814 176.094 -0.088 0.000 1.051 23 V CA 1.835 64.097 62.300 -0.062 0.000 1.036 23 V CB -0.653 31.063 31.823 -0.177 0.000 0.654 23 V HN 0.398 nan 8.190 nan 0.000 0.451 24 W N 0.151 121.453 121.300 0.002 0.000 2.363 24 W HA -0.094 4.566 4.660 -0.000 0.000 0.296 24 W C 2.639 179.160 176.519 0.003 0.000 1.212 24 W CA 1.457 58.804 57.345 0.003 0.000 1.260 24 W CB -0.650 28.812 29.460 0.003 0.000 1.131 24 W HN 0.184 nan 8.180 nan 0.000 0.530 25 A N 0.398 123.350 122.820 0.220 0.000 1.898 25 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 25 A C 2.083 179.711 177.584 0.072 0.000 1.181 25 A CA 2.281 54.392 52.037 0.123 0.000 0.620 25 A CB -1.291 17.764 19.000 0.092 0.000 0.819 25 A HN 0.184 nan 8.150 nan 0.000 0.442 26 A N -0.067 122.778 122.820 0.042 0.000 1.902 26 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 26 A C 1.881 179.463 177.584 -0.004 0.000 1.181 26 A CA 1.668 53.711 52.037 0.010 0.000 0.623 26 A CB -0.533 18.461 19.000 -0.010 0.000 0.818 26 A HN 0.633 nan 8.150 nan 0.000 0.443 27 E N -0.392 119.796 120.200 -0.021 0.000 2.347 27 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 27 E C 1.821 178.428 176.600 0.011 0.000 1.008 27 E CA 0.725 57.107 56.400 -0.030 0.000 0.852 27 E CB -0.040 29.605 29.700 -0.092 0.000 0.783 27 E HN 0.592 nan 8.360 nan 0.000 0.505 28 K N 0.925 121.353 120.400 0.046 0.000 2.103 28 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 28 K C 1.925 178.547 176.600 0.036 0.000 1.052 28 K CA 0.783 57.104 56.287 0.058 0.000 0.945 28 K CB 0.065 32.615 32.500 0.083 0.000 0.722 28 K HN -0.029 nan 8.250 nan 0.000 0.443 29 K N 1.101 121.518 120.400 0.028 0.000 2.063 29 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 29 K C 2.233 178.840 176.600 0.012 0.000 1.048 29 K CA 1.550 57.848 56.287 0.019 0.000 0.928 29 K CB -0.046 32.462 32.500 0.014 0.000 0.713 29 K HN 0.209 nan 8.250 nan 0.000 0.442 30 Q N 0.723 120.526 119.800 0.006 0.000 2.079 30 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 30 Q C 1.984 177.986 176.000 0.004 0.000 0.974 30 Q CA 1.395 57.198 55.803 -0.000 0.000 0.840 30 Q CB -0.010 28.722 28.738 -0.010 0.000 0.898 30 Q HN 0.251 nan 8.270 nan 0.000 0.430 31 K N 0.154 120.560 120.400 0.010 0.000 2.057 31 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 31 K C 2.149 178.760 176.600 0.017 0.000 1.049 31 K CA 1.669 57.966 56.287 0.016 0.000 0.931 31 K CB -0.203 32.314 32.500 0.029 0.000 0.714 31 K HN 0.087 nan 8.250 nan 0.000 0.440 32 V N 0.908 120.834 119.914 0.020 0.000 2.407 32 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 32 V C 2.412 178.512 176.094 0.010 0.000 1.055 32 V CA 1.905 64.216 62.300 0.018 0.000 1.049 32 V CB -1.175 30.661 31.823 0.022 0.000 0.662 32 V HN 0.290 nan 8.190 nan 0.000 0.455 33 A N 0.642 123.466 122.820 0.007 0.000 1.908 33 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 33 A C 2.474 180.057 177.584 -0.002 0.000 1.181 33 A CA 2.397 54.436 52.037 0.002 0.000 0.627 33 A CB -0.927 18.074 19.000 0.001 0.000 0.818 33 A HN 0.680 nan 8.150 nan 0.000 0.445 34 A N -0.206 122.614 122.820 -0.000 0.000 1.877 34 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 34 A C 1.736 179.317 177.584 -0.005 0.000 1.186 34 A CA 1.690 53.725 52.037 -0.002 0.000 0.620 34 A CB -0.482 18.519 19.000 0.001 0.000 0.822 34 A HN 0.423 nan 8.150 nan 0.000 0.443 35 E N -0.556 119.644 120.200 0.000 0.000 2.463 35 E HA -0.079 4.271 4.350 -0.000 0.000 0.201 35 E C 0.850 177.441 176.600 -0.015 0.000 1.045 35 E CA 1.187 57.585 56.400 -0.002 0.000 0.872 35 E CB -0.090 29.617 29.700 0.011 0.000 0.797 35 E HN 0.786 nan 8.360 nan 0.000 0.538 36 K N -2.223 118.158 120.400 -0.031 0.000 1.520 36 K HA 0.089 4.409 4.320 -0.000 0.000 0.095 36 K C 1.582 178.157 176.600 -0.042 0.000 2.416 36 K CA 0.300 56.567 56.287 -0.033 0.000 1.084 36 K CB -0.544 31.948 32.500 -0.013 0.000 2.691 36 K HN -0.090 nan 8.250 nan 0.000 0.366 37 I N 2.208 122.763 120.570 -0.024 0.000 2.406 37 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 37 I C 1.801 177.893 176.117 -0.042 0.000 1.122 37 I CA 1.250 62.533 61.300 -0.029 0.000 1.431 37 I CB -0.121 37.867 38.000 -0.020 0.000 1.087 37 I HN 0.136 nan 8.210 nan 0.000 0.424 38 K N 1.306 121.682 120.400 -0.041 0.000 2.057 38 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 38 K C 2.123 178.668 176.600 -0.093 0.000 1.049 38 K CA 1.537 57.790 56.287 -0.056 0.000 0.931 38 K CB -0.271 32.204 32.500 -0.042 0.000 0.714 38 K HN 0.267 nan 8.250 nan 0.000 0.440 39 A N 1.071 123.834 122.820 -0.096 0.000 2.167 39 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 39 A C 2.191 179.670 177.584 -0.175 0.000 1.151 39 A CA 1.140 53.086 52.037 -0.151 0.000 0.735 39 A CB -0.426 18.513 19.000 -0.102 0.000 0.802 39 A HN 0.299 nan 8.150 nan 0.000 0.467 40 A N 0.182 122.931 122.820 -0.120 0.000 1.930 40 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 40 A C 1.849 179.350 177.584 -0.139 0.000 1.175 40 A CA 1.463 53.434 52.037 -0.111 0.000 0.627 40 A CB -0.292 18.672 19.000 -0.060 0.000 0.815 40 A HN 0.422 nan 8.150 nan 0.000 0.443 41 E N 0.790 120.911 120.200 -0.131 0.000 2.153 41 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 41 E C 1.483 177.950 176.600 -0.221 0.000 0.988 41 E CA 1.100 57.418 56.400 -0.138 0.000 0.811 41 E CB -0.526 29.117 29.700 -0.095 0.000 0.746 41 E HN 0.579 nan 8.360 nan 0.000 0.466 42 N N 0.565 119.071 118.700 -0.323 0.000 2.188 42 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 42 N C 1.995 177.130 175.510 -0.625 0.000 1.018 42 N CA 1.971 54.672 53.050 -0.581 0.000 0.858 42 N CB -0.743 37.171 38.487 -0.956 0.000 0.989 42 N HN 0.384 nan 8.380 nan 0.000 0.426 43 T N -1.169 113.092 114.554 -0.488 0.000 2.788 43 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 43 T C 1.751 176.001 174.700 -0.751 0.000 1.044 43 T CA 1.027 62.809 62.100 -0.530 0.000 1.139 43 T CB -0.106 68.510 68.868 -0.420 0.000 0.867 43 T HN 0.123 nan 8.240 nan 0.000 0.454 44 K N 0.538 120.692 120.400 -0.409 0.000 2.026 44 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 44 K C 2.394 178.885 176.600 -0.181 0.000 1.048 44 K CA 1.480 57.628 56.287 -0.231 0.000 0.929 44 K CB -0.536 31.916 32.500 -0.081 0.000 0.713 44 K HN 0.221 nan 8.250 nan 0.000 0.439 45 V N 1.689 121.507 119.914 -0.161 0.000 2.407 45 V HA -0.229 3.890 4.120 -0.000 0.000 0.248 45 V C 2.145 178.210 176.094 -0.049 0.000 1.055 45 V CA 1.481 63.733 62.300 -0.081 0.000 1.049 45 V CB -0.317 31.475 31.823 -0.050 0.000 0.662 45 V HN 0.334 nan 8.190 nan 0.000 0.455 46 I N -1.057 119.475 120.570 -0.063 0.000 2.315 46 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 46 I C 2.407 178.553 176.117 0.047 0.000 1.117 46 I CA 1.630 62.935 61.300 0.008 0.000 1.404 46 I CB -0.044 37.999 38.000 0.072 0.000 1.071 46 I HN 0.276 nan 8.210 nan 0.000 0.419 47 Y N 0.828 121.151 120.300 0.038 0.000 2.163 47 Y HA -0.075 4.474 4.550 -0.000 0.000 0.288 47 Y C 2.627 178.521 175.900 -0.011 0.000 1.136 47 Y CA 0.754 58.864 58.100 0.017 0.000 1.147 47 Y CB -1.577 36.885 38.460 0.003 0.000 0.987 47 Y HN 0.183 nan 8.280 nan 0.000 0.509 48 A N 0.546 123.436 122.820 0.117 0.000 1.855 48 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 48 A C 2.309 179.852 177.584 -0.070 0.000 1.191 48 A CA 1.610 53.661 52.037 0.024 0.000 0.613 48 A CB -0.764 18.237 19.000 0.001 0.000 0.829 48 A HN 0.382 nan 8.150 nan 0.000 0.442 49 R N -0.459 119.958 120.500 -0.138 0.000 2.165 49 R HA -0.273 4.067 4.340 -0.000 0.000 0.254 49 R C 2.337 178.357 176.300 -0.466 0.000 1.153 49 R CA 1.532 57.395 56.100 -0.394 0.000 0.971 49 R CB -0.628 29.478 30.300 -0.323 0.000 0.878 49 R HN 0.555 nan 8.270 nan 0.000 0.449 50 A N 1.528 124.298 122.820 -0.084 0.000 1.940 50 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 50 A C 2.014 179.616 177.584 0.030 0.000 1.176 50 A CA 1.974 54.044 52.037 0.056 0.000 0.631 50 A CB -0.409 18.648 19.000 0.094 0.000 0.814 50 A HN 0.509 nan 8.150 nan 0.000 0.446 51 E N 0.383 120.575 120.200 -0.013 0.000 2.077 51 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 51 E C 1.727 178.315 176.600 -0.020 0.000 0.989 51 E CA 1.734 58.131 56.400 -0.005 0.000 0.800 51 E CB -0.770 28.929 29.700 -0.002 0.000 0.746 51 E HN 0.684 nan 8.360 nan 0.000 0.452 52 Q N -0.551 119.186 119.800 -0.105 0.000 2.230 52 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 52 Q C 1.587 177.596 176.000 0.016 0.000 0.963 52 Q CA 1.195 56.941 55.803 -0.094 0.000 0.866 52 Q CB -0.319 28.311 28.738 -0.179 0.000 0.931 52 Q HN 0.336 nan 8.270 nan 0.000 0.452 53 Y N 0.296 120.630 120.300 0.056 0.000 2.200 53 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 53 Y C 2.368 178.329 175.900 0.101 0.000 1.137 53 Y CA 0.703 58.838 58.100 0.059 0.000 1.163 53 Y CB -1.026 37.436 38.460 0.004 0.000 0.988 53 Y HN 0.153 nan 8.280 nan 0.000 0.518 54 A N 0.012 122.974 122.820 0.237 0.000 1.898 54 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 54 A C 2.650 180.369 177.584 0.225 0.000 1.181 54 A CA 1.611 53.773 52.037 0.208 0.000 0.620 54 A CB -1.421 17.657 19.000 0.129 0.000 0.819 54 A HN 0.445 nan 8.150 nan 0.000 0.442 55 G N -0.348 108.537 108.800 0.142 0.000 2.442 55 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.219 55 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.219 55 G C 1.464 176.384 174.900 0.032 0.000 1.141 55 G CA 1.133 46.274 45.100 0.068 0.000 0.763 55 G HN 0.689 nan 8.290 nan 0.000 0.554 56 E N -0.633 119.589 120.200 0.037 0.000 2.150 56 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 56 E C 2.013 178.328 176.600 -0.474 0.000 0.985 56 E CA 0.618 56.912 56.400 -0.176 0.000 0.814 56 E CB -0.211 29.415 29.700 -0.122 0.000 0.752 56 E HN 0.629 nan 8.360 nan 0.000 0.466 57 Y N 0.788 121.078 120.300 -0.016 0.000 2.263 57 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 57 Y C 2.536 178.473 175.900 0.062 0.000 1.130 57 Y CA 1.356 59.481 58.100 0.041 0.000 1.179 57 Y CB -0.062 38.451 38.460 0.088 0.000 0.998 57 Y HN 0.102 nan 8.280 nan 0.000 0.532 58 E N 0.887 121.116 120.200 0.048 0.000 2.028 58 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 58 E C 2.346 178.917 176.600 -0.049 0.000 0.988 58 E CA 1.228 57.638 56.400 0.015 0.000 0.799 58 E CB -0.267 29.446 29.700 0.020 0.000 0.755 58 E HN 0.357 nan 8.360 nan 0.000 0.447 59 A N 1.329 124.093 122.820 -0.093 0.000 1.908 59 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 59 A C 2.217 179.725 177.584 -0.127 0.000 1.181 59 A CA 1.856 53.833 52.037 -0.100 0.000 0.627 59 A CB -0.556 18.380 19.000 -0.106 0.000 0.818 59 A HN 0.379 nan 8.150 nan 0.000 0.445 60 Q N -0.577 119.091 119.800 -0.220 0.000 2.083 60 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 60 Q C 0.354 176.304 176.000 -0.083 0.000 0.969 60 Q CA 0.754 56.430 55.803 -0.211 0.000 0.838 60 Q CB -0.068 28.411 28.738 -0.432 0.000 0.900 60 Q HN 0.635 nan 8.270 nan 0.000 0.436 61 D N -0.573 119.808 120.400 -0.031 0.000 2.340 61 D HA 0.189 4.829 4.640 -0.000 0.000 0.251 61 D C 0.056 176.383 176.300 0.045 0.000 1.080 61 D CA 0.091 54.135 54.000 0.073 0.000 0.971 61 D CB 1.226 42.159 40.800 0.221 0.000 1.137 61 D HN -0.144 nan 8.370 nan 0.000 0.475 62 K N 0.116 120.553 120.400 0.062 0.000 2.191 62 K HA -0.013 4.307 4.320 -0.000 0.000 0.154 62 K C 0.592 177.232 176.600 0.066 0.000 1.928 62 K CA -0.146 56.168 56.287 0.045 0.000 1.002 62 K CB 0.306 32.814 32.500 0.013 0.000 1.876 62 K HN 0.129 nan 8.250 nan 0.000 0.477 63 E N 0.692 120.955 120.200 0.105 0.000 2.431 63 E HA 0.189 4.539 4.350 -0.000 0.000 0.200 63 E C 1.360 178.023 176.600 0.106 0.000 0.995 63 E CA 0.331 56.807 56.400 0.127 0.000 0.915 63 E CB 0.468 30.310 29.700 0.236 0.000 0.930 63 E HN 0.237 nan 8.360 nan 0.000 0.496 64 L N 0.111 121.399 121.223 0.110 0.000 2.005 64 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 64 L C 2.485 179.397 176.870 0.070 0.000 1.072 64 L CA 1.058 55.958 54.840 0.099 0.000 0.744 64 L CB -0.352 41.782 42.059 0.126 0.000 0.895 64 L HN -0.022 nan 8.230 nan 0.000 0.433 65 V N -1.253 118.698 119.914 0.061 0.000 2.273 65 V HA -0.216 3.903 4.120 -0.000 0.000 0.242 65 V C 2.305 178.421 176.094 0.037 0.000 1.035 65 V CA 1.501 63.829 62.300 0.047 0.000 1.013 65 V CB -0.573 31.275 31.823 0.042 0.000 0.652 65 V HN 0.426 nan 8.190 nan 0.000 0.452 66 Q N -0.397 119.424 119.800 0.035 0.000 2.020 66 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 66 Q C 2.351 178.366 176.000 0.025 0.000 0.974 66 Q CA 1.475 57.294 55.803 0.027 0.000 0.829 66 Q CB -0.119 28.634 28.738 0.025 0.000 0.894 66 Q HN 0.546 nan 8.270 nan 0.000 0.433 67 L N 0.855 122.095 121.223 0.028 0.000 2.131 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 67 L C 2.136 179.017 176.870 0.019 0.000 1.092 67 L CA 1.006 55.859 54.840 0.023 0.000 0.759 67 L CB -0.063 42.010 42.059 0.022 0.000 0.903 67 L HN 0.093 nan 8.230 nan 0.000 0.435 68 K N 0.240 120.654 120.400 0.023 0.000 2.057 68 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 68 K C 1.905 178.517 176.600 0.021 0.000 1.049 68 K CA 1.566 57.867 56.287 0.023 0.000 0.931 68 K CB -0.337 32.181 32.500 0.031 0.000 0.714 68 K HN 0.336 nan 8.250 nan 0.000 0.440 69 R N 0.699 121.212 120.500 0.021 0.000 2.073 69 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 69 R C 1.633 177.942 176.300 0.015 0.000 1.134 69 R CA 1.596 57.707 56.100 0.018 0.000 0.952 69 R CB -0.718 29.593 30.300 0.019 0.000 0.850 69 R HN 0.025 nan 8.270 nan 0.000 0.433 70 E N -0.075 120.134 120.200 0.014 0.000 2.474 70 E HA 0.435 4.785 4.350 -0.000 0.000 0.195 70 E C -0.741 175.864 176.600 0.009 0.000 1.039 70 E CA 0.461 56.868 56.400 0.011 0.000 0.881 70 E CB 1.076 30.783 29.700 0.011 0.000 0.970 70 E HN 0.515 nan 8.360 nan 0.000 0.486 71 A N -0.773 122.053 122.820 0.009 0.000 2.564 71 A HA 0.801 5.120 4.320 -0.000 0.000 0.291 71 A C -0.918 176.669 177.584 0.006 0.000 1.102 71 A CA -0.832 51.209 52.037 0.007 0.000 0.660 71 A CB 1.138 20.142 19.000 0.005 0.000 1.283 71 A HN -0.001 nan 8.150 nan 0.000 0.430 72 R N -0.291 120.211 120.500 0.002 0.000 2.944 72 R HA 0.892 5.232 4.340 -0.000 0.000 0.233 72 R C 0.153 176.450 176.300 -0.004 0.000 1.346 72 R CA -0.500 55.601 56.100 0.001 0.000 1.082 72 R CB 0.067 30.367 30.300 -0.000 0.000 1.434 72 R HN 0.928 nan 8.270 nan 0.000 0.510 73 M N -0.757 118.839 119.600 -0.007 0.000 7.319 73 M HA -0.240 4.240 4.480 -0.000 0.000 0.154 73 M C -0.595 175.696 176.300 -0.014 0.000 0.480 73 M CA 1.030 56.321 55.300 -0.015 0.000 1.311 73 M CB -1.419 31.166 32.600 -0.025 0.000 0.421 73 M HN 0.516 nan 8.290 nan 0.000 0.241 74 K N -0.972 119.414 120.400 -0.023 0.000 2.556 74 K HA 0.784 5.104 4.320 -0.000 0.000 0.289 74 K C -0.336 176.239 176.600 -0.041 0.000 1.040 74 K CA 0.189 56.466 56.287 -0.015 0.000 0.894 74 K CB 1.335 33.836 32.500 0.002 0.000 1.547 74 K HN 0.951 nan 8.250 nan 0.000 0.417 75 G N -0.728 108.048 108.800 -0.040 0.000 2.462 75 G HA2 0.535 4.495 3.960 -0.000 0.000 0.319 75 G HA3 0.535 4.495 3.960 -0.000 0.000 0.319 75 G C 0.168 174.958 174.900 -0.184 0.000 1.171 75 G CA -0.072 44.970 45.100 -0.097 0.000 0.920 75 G HN 0.454 nan 8.290 nan 0.000 0.499 76 G N -1.122 107.430 108.800 -0.413 0.000 2.735 76 G HA2 0.516 4.476 3.960 -0.000 0.000 0.192 76 G HA3 0.516 4.476 3.960 -0.000 0.000 0.192 76 G C 0.327 174.942 174.900 -0.476 0.000 1.547 76 G CA 0.171 44.956 45.100 -0.525 0.000 1.080 76 G HN 0.702 nan 8.290 nan 0.000 0.569 77 F N -2.259 117.535 119.950 -0.260 0.000 2.187 77 F HA -0.185 4.342 4.527 -0.000 0.000 0.326 77 F C 0.517 176.124 175.800 -0.323 0.000 0.813 77 F CA 1.272 58.961 58.000 -0.517 0.000 0.913 77 F CB -1.914 36.416 39.000 -1.117 0.000 4.114 77 F HN 0.709 nan 8.300 nan 0.000 0.139 78 Y N -1.444 119.064 120.300 0.347 0.000 2.633 78 Y HA 0.867 5.417 4.550 -0.000 0.000 0.339 78 Y C -0.672 175.406 175.900 0.296 0.000 1.045 78 Y CA -1.672 56.613 58.100 0.308 0.000 1.098 78 Y CB 1.597 40.264 38.460 0.345 0.000 1.296 78 Y HN 0.334 nan 8.280 nan 0.000 0.494 79 V N 0.106 120.236 119.914 0.361 0.000 3.087 79 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 79 V C -0.827 174.981 176.094 -0.477 0.000 1.187 79 V CA -0.933 61.356 62.300 -0.018 0.000 0.999 79 V CB 2.121 33.914 31.823 -0.050 0.000 1.049 79 V HN 0.855 nan 8.190 nan 0.000 0.431 80 S N 2.963 118.057 115.700 -1.010 0.000 2.489 80 S HA 0.725 5.194 4.470 -0.000 0.000 0.291 80 S C -2.263 172.109 174.600 -0.379 0.000 1.151 80 S CA -0.860 56.890 58.200 -0.751 0.000 1.082 80 S CB 1.293 64.021 63.200 -0.786 0.000 1.019 80 S HN 0.705 nan 8.310 nan 0.000 0.492 81 P HA 0.477 nan 4.420 nan 0.000 0.281 81 P C -0.524 176.607 177.300 -0.282 0.000 1.264 81 P CA -0.577 62.380 63.100 -0.238 0.000 0.824 81 P CB 0.762 32.332 31.700 -0.216 0.000 1.092 82 E N -0.785 119.289 120.200 -0.210 0.000 2.303 82 E HA 0.526 4.875 4.350 -0.000 0.000 0.254 82 E C 0.397 176.896 176.600 -0.169 0.000 0.979 82 E CA -0.845 55.437 56.400 -0.198 0.000 0.843 82 E CB 2.475 32.095 29.700 -0.133 0.000 1.245 82 E HN 0.385 nan 8.360 nan 0.000 0.413 83 A N 1.128 123.856 122.820 -0.153 0.000 1.972 83 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 83 A C 0.389 177.936 177.584 -0.062 0.000 1.467 83 A CA 0.977 52.946 52.037 -0.114 0.000 0.631 83 A CB 0.115 19.050 19.000 -0.108 0.000 1.143 83 A HN 0.304 nan 8.150 nan 0.000 0.502 84 K N -0.299 120.076 120.400 -0.041 0.000 2.469 84 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 84 K C -2.985 173.655 176.600 0.067 0.000 0.939 84 K CA -2.366 53.883 56.287 -0.063 0.000 0.812 84 K CB 2.278 34.678 32.500 -0.167 0.000 1.301 84 K HN 0.146 nan 8.250 nan 0.000 0.433 85 P HA 0.182 nan 4.420 nan 0.000 0.275 85 P C -0.824 176.702 177.300 0.377 0.000 1.270 85 P CA -0.286 62.971 63.100 0.261 0.000 0.791 85 P CB 0.593 32.454 31.700 0.270 0.000 1.089 86 L N -1.412 120.036 121.223 0.375 0.000 2.359 86 L HA 0.564 4.903 4.340 -0.000 0.000 0.256 86 L C -0.527 176.582 176.870 0.398 0.000 1.026 86 L CA -0.860 54.197 54.840 0.362 0.000 0.828 86 L CB 1.694 43.919 42.059 0.276 0.000 1.406 86 L HN 0.235 nan 8.230 nan 0.000 0.413 87 F N 0.917 120.867 119.950 0.001 0.000 2.546 87 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 87 F C -0.846 174.885 175.800 -0.114 0.000 1.076 87 F CA -0.910 56.907 58.000 -0.306 0.000 0.928 87 F CB 1.981 40.572 39.000 -0.683 0.000 1.189 87 F HN -0.019 nan 8.300 nan 0.000 0.465 88 V N 5.628 125.075 119.914 -0.778 0.000 2.483 88 V HA 0.586 4.706 4.120 -0.000 0.000 0.297 88 V C -0.955 174.710 176.094 -0.716 0.000 1.027 88 V CA -0.881 61.119 62.300 -0.500 0.000 0.855 88 V CB 1.549 33.213 31.823 -0.265 0.000 0.995 88 V HN 0.711 nan 8.190 nan 0.000 0.424 89 V N 2.517 122.185 119.914 -0.411 0.000 2.540 89 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 89 V C -0.254 175.784 176.094 -0.093 0.000 1.035 89 V CA -0.982 61.184 62.300 -0.223 0.000 0.873 89 V CB 1.677 33.459 31.823 -0.068 0.000 0.992 89 V HN 0.886 nan 8.190 nan 0.000 0.428 90 R N 3.751 124.194 120.500 -0.096 0.000 2.248 90 R HA 0.466 4.806 4.340 -0.000 0.000 0.337 90 R C 0.657 176.805 176.300 -0.253 0.000 1.106 90 R CA -0.271 55.762 56.100 -0.111 0.000 0.959 90 R CB 0.899 31.143 30.300 -0.093 0.000 1.075 90 R HN 1.028 nan 8.270 nan 0.000 0.480 91 I N 2.483 122.937 120.570 -0.193 0.000 2.353 91 I HA -0.077 4.092 4.170 -0.000 0.000 0.248 91 I C 0.629 176.589 176.117 -0.262 0.000 1.119 91 I CA 0.841 61.983 61.300 -0.262 0.000 1.417 91 I CB 0.154 38.115 38.000 -0.065 0.000 1.078 91 I HN 0.494 nan 8.210 nan 0.000 0.421 92 R N 0.259 120.694 120.500 -0.108 0.000 2.514 92 R HA 0.396 4.736 4.340 -0.000 0.000 0.301 92 R C 0.043 176.323 176.300 -0.033 0.000 0.962 92 R CA -0.253 55.832 56.100 -0.025 0.000 0.882 92 R CB 1.411 31.762 30.300 0.086 0.000 1.143 92 R HN 0.205 nan 8.270 nan 0.000 0.452 93 G N 2.400 111.172 108.800 -0.047 0.000 2.631 93 G HA2 0.132 4.091 3.960 -0.000 0.000 0.271 93 G HA3 0.132 4.091 3.960 -0.000 0.000 0.271 93 G C 0.972 175.850 174.900 -0.036 0.000 1.302 93 G CA -0.493 44.578 45.100 -0.049 0.000 1.002 93 G HN 0.760 nan 8.290 nan 0.000 0.519 94 I N -2.311 118.232 120.570 -0.045 0.000 3.860 94 I HA 0.211 4.381 4.170 -0.000 0.000 0.319 94 I C -0.131 175.959 176.117 -0.044 0.000 1.279 94 I CA -0.593 60.670 61.300 -0.062 0.000 1.220 94 I CB -0.321 37.645 38.000 -0.056 0.000 1.027 94 I HN 0.038 nan 8.210 nan 0.000 0.428 95 N N 3.038 121.725 118.700 -0.022 0.000 2.454 95 N HA 0.296 5.036 4.740 -0.000 0.000 0.260 95 N C 0.783 176.292 175.510 -0.002 0.000 1.218 95 N CA 1.070 54.115 53.050 -0.008 0.000 0.904 95 N CB 0.492 38.979 38.487 0.000 0.000 1.065 95 N HN 0.427 nan 8.380 nan 0.000 0.462 96 A N 1.182 124.003 122.820 0.001 0.000 2.560 96 A HA -0.220 4.100 4.320 -0.000 0.000 0.299 96 A C 0.008 177.601 177.584 0.016 0.000 1.484 96 A CA 1.361 53.406 52.037 0.013 0.000 0.749 96 A CB -1.986 17.026 19.000 0.021 0.000 1.072 96 A HN 0.721 nan 8.150 nan 0.000 0.426 97 M N -0.422 119.165 119.600 -0.022 0.000 2.572 97 M HA 0.708 5.188 4.480 -0.000 0.000 0.299 97 M C 0.124 176.406 176.300 -0.030 0.000 1.205 97 M CA -0.641 54.621 55.300 -0.064 0.000 0.876 97 M CB 1.370 33.823 32.600 -0.244 0.000 1.728 97 M HN 0.622 nan 8.290 nan 0.000 0.458 98 H N 0.624 119.654 119.070 -0.067 0.000 2.771 98 H HA 0.275 4.831 4.556 -0.000 0.000 0.364 98 H C -2.103 173.175 175.328 -0.083 0.000 1.133 98 H CA -1.598 54.418 56.048 -0.054 0.000 1.423 98 H CB 0.294 30.044 29.762 -0.020 0.000 1.425 98 H HN 0.506 nan 8.280 nan 0.000 0.606 99 P HA -0.025 nan 4.420 nan 0.000 0.231 99 P C 0.788 178.110 177.300 0.036 0.000 1.168 99 P CA 0.812 63.929 63.100 0.028 0.000 0.779 99 P CB 0.245 31.937 31.700 -0.013 0.000 0.844 100 K N -0.232 120.221 120.400 0.089 0.000 2.057 100 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 100 K C 2.020 178.670 176.600 0.084 0.000 1.050 100 K CA 1.729 58.054 56.287 0.062 0.000 0.935 100 K CB -0.785 31.707 32.500 -0.013 0.000 0.715 100 K HN 0.116 nan 8.250 nan 0.000 0.439 101 T N 1.458 116.080 114.554 0.113 0.000 2.821 101 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 101 T C 1.694 176.326 174.700 -0.113 0.000 1.046 101 T CA 1.202 63.272 62.100 -0.051 0.000 1.139 101 T CB -0.037 68.683 68.868 -0.247 0.000 0.871 101 T HN 0.195 nan 8.240 nan 0.000 0.454 102 K N 0.994 121.324 120.400 -0.117 0.000 2.057 102 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 102 K C 2.366 178.927 176.600 -0.064 0.000 1.049 102 K CA 1.064 57.286 56.287 -0.109 0.000 0.931 102 K CB -0.067 32.376 32.500 -0.094 0.000 0.714 102 K HN 0.193 nan 8.250 nan 0.000 0.440 103 K N 0.978 121.354 120.400 -0.041 0.000 2.097 103 K HA -0.108 4.211 4.320 -0.000 0.000 0.206 103 K C 1.901 178.484 176.600 -0.029 0.000 1.049 103 K CA 1.192 57.460 56.287 -0.032 0.000 0.933 103 K CB -0.008 32.479 32.500 -0.022 0.000 0.717 103 K HN 0.076 nan 8.250 nan 0.000 0.442 104 I N 0.914 121.470 120.570 -0.023 0.000 2.252 104 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 104 I C 2.109 178.213 176.117 -0.022 0.000 1.102 104 I CA 0.984 62.274 61.300 -0.017 0.000 1.385 104 I CB -0.212 37.785 38.000 -0.005 0.000 1.064 104 I HN 0.147 nan 8.210 nan 0.000 0.414 105 L N 0.196 121.397 121.223 -0.037 0.000 2.046 105 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 105 L C 2.701 179.560 176.870 -0.019 0.000 1.077 105 L CA 1.543 56.364 54.840 -0.032 0.000 0.747 105 L CB -0.553 41.472 42.059 -0.058 0.000 0.896 105 L HN 0.309 nan 8.230 nan 0.000 0.432 106 Q N -0.635 119.146 119.800 -0.031 0.000 2.084 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 106 Q C 2.277 178.250 176.000 -0.045 0.000 0.978 106 Q CA 1.091 56.873 55.803 -0.036 0.000 0.844 106 Q CB -0.214 28.495 28.738 -0.047 0.000 0.898 106 Q HN 0.383 nan 8.270 nan 0.000 0.426 107 L N 0.821 122.022 121.223 -0.037 0.000 2.046 107 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 107 L C 1.713 178.576 176.870 -0.011 0.000 1.077 107 L CA 1.590 56.407 54.840 -0.039 0.000 0.747 107 L CB -0.574 41.472 42.059 -0.020 0.000 0.896 107 L HN 0.337 nan 8.230 nan 0.000 0.432 108 L N 0.184 121.426 121.223 0.030 0.000 2.749 108 L HA -0.079 4.261 4.340 -0.000 0.000 0.245 108 L C 0.452 177.455 176.870 0.222 0.000 1.156 108 L CA -0.315 54.591 54.840 0.109 0.000 0.890 108 L CB -0.798 41.304 42.059 0.071 0.000 1.036 108 L HN 0.224 nan 8.230 nan 0.000 0.441 109 R N 1.509 122.072 120.500 0.105 0.000 3.847 109 R HA -0.164 4.176 4.340 -0.000 0.000 0.081 109 R C -1.169 175.239 176.300 0.180 0.000 0.683 109 R CA 0.838 57.009 56.100 0.119 0.000 0.705 109 R CB -0.135 30.253 30.300 0.147 0.000 1.367 109 R HN 0.084 nan 8.270 nan 0.000 0.168 110 L N 4.571 125.847 121.223 0.088 0.000 2.849 110 L HA 0.178 4.518 4.340 -0.000 0.000 0.256 110 L C 0.380 177.264 176.870 0.025 0.000 0.951 110 L CA 0.009 54.888 54.840 0.065 0.000 1.003 110 L CB 1.595 43.666 42.059 0.020 0.000 1.408 110 L HN 0.828 nan 8.230 nan 0.000 0.463 111 R N 0.941 121.459 120.500 0.031 0.000 2.469 111 R HA 0.208 4.548 4.340 -0.000 0.000 0.250 111 R C 0.198 176.502 176.300 0.006 0.000 0.909 111 R CA 0.037 56.143 56.100 0.010 0.000 1.050 111 R CB 1.371 31.680 30.300 0.016 0.000 1.256 111 R HN 0.713 nan 8.270 nan 0.000 0.550 112 Q N 0.624 120.433 119.800 0.016 0.000 2.615 112 Q HA 0.407 4.747 4.340 -0.000 0.000 0.298 112 Q C -0.494 175.499 176.000 -0.012 0.000 1.023 112 Q CA -1.099 54.709 55.803 0.009 0.000 0.768 112 Q CB 1.243 30.001 28.738 0.034 0.000 1.500 112 Q HN 0.083 nan 8.270 nan 0.000 0.441 113 I N -1.683 118.861 120.570 -0.043 0.000 2.754 113 I HA 0.226 4.395 4.170 -0.000 0.000 0.285 113 I C -0.482 175.609 176.117 -0.042 0.000 1.166 113 I CA -0.435 60.755 61.300 -0.184 0.000 1.417 113 I CB -0.394 37.411 38.000 -0.325 0.000 1.382 113 I HN 0.855 nan 8.210 nan 0.000 0.588 114 F N 0.968 120.941 119.950 0.038 0.000 3.093 114 F HA -0.297 4.230 4.527 -0.000 0.000 0.287 114 F C 0.643 176.487 175.800 0.073 0.000 0.882 114 F CA 0.827 58.858 58.000 0.051 0.000 1.063 114 F CB -2.012 37.024 39.000 0.061 0.000 1.097 114 F HN 0.820 nan 8.300 nan 0.000 0.604 115 N N 0.294 119.095 118.700 0.167 0.000 2.483 115 N HA 0.636 5.376 4.740 -0.000 0.000 0.269 115 N C 0.274 175.856 175.510 0.120 0.000 1.209 115 N CA 0.258 53.403 53.050 0.160 0.000 0.969 115 N CB 0.982 39.531 38.487 0.104 0.000 1.173 115 N HN 0.294 nan 8.380 nan 0.000 0.475 116 G N 0.296 109.208 108.800 0.186 0.000 2.667 116 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 116 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 116 G C -1.648 173.397 174.900 0.242 0.000 1.377 116 G CA -0.349 44.755 45.100 0.006 0.000 0.964 116 G HN 0.490 nan 8.290 nan 0.000 0.493 117 V N 0.926 120.853 119.914 0.021 0.000 2.932 117 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 117 V C -1.171 175.120 176.094 0.328 0.000 1.147 117 V CA -0.778 61.725 62.300 0.339 0.000 0.951 117 V CB 2.068 34.072 31.823 0.302 0.000 1.031 117 V HN 0.677 nan 8.190 nan 0.000 0.426 118 F N 3.645 123.922 119.950 0.545 0.000 2.385 118 F HA 0.686 5.213 4.527 -0.000 0.000 0.336 118 F C 0.025 175.983 175.800 0.264 0.000 1.100 118 F CA -0.133 58.152 58.000 0.476 0.000 1.116 118 F CB 1.488 40.747 39.000 0.431 0.000 1.166 118 F HN 0.283 nan 8.300 nan 0.000 0.511 119 L N 2.828 124.295 121.223 0.406 0.000 2.309 119 L HA 0.565 4.905 4.340 -0.000 0.000 0.261 119 L C -0.712 176.300 176.870 0.236 0.000 1.021 119 L CA -0.779 54.211 54.840 0.250 0.000 0.823 119 L CB 1.802 43.949 42.059 0.146 0.000 1.366 119 L HN 0.501 nan 8.230 nan 0.000 0.423 120 K N -0.020 120.477 120.400 0.161 0.000 2.632 120 K HA 0.660 4.980 4.320 -0.000 0.000 0.267 120 K C -1.257 175.410 176.600 0.112 0.000 1.028 120 K CA -0.624 55.742 56.287 0.133 0.000 1.045 120 K CB 0.542 33.102 32.500 0.100 0.000 1.400 120 K HN 0.261 nan 8.250 nan 0.000 0.522 121 V N 1.914 121.878 119.914 0.083 0.000 2.333 121 V HA 0.404 4.524 4.120 -0.000 0.000 0.274 121 V C -0.478 175.645 176.094 0.049 0.000 1.028 121 V CA -0.544 61.795 62.300 0.065 0.000 0.851 121 V CB 0.128 31.976 31.823 0.042 0.000 1.000 121 V HN 0.624 nan 8.190 nan 0.000 0.456 122 N N 3.148 121.878 118.700 0.050 0.000 3.265 122 N HA 0.185 4.925 4.740 -0.000 0.000 0.235 122 N C 0.399 175.935 175.510 0.043 0.000 1.343 122 N CA -0.686 52.387 53.050 0.038 0.000 0.904 122 N CB 2.217 40.724 38.487 0.032 0.000 1.492 122 N HN 0.467 nan 8.380 nan 0.000 0.504 123 K N 0.897 121.318 120.400 0.035 0.000 2.057 123 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 123 K C 1.598 178.220 176.600 0.037 0.000 1.050 123 K CA 1.816 58.126 56.287 0.038 0.000 0.935 123 K CB -0.197 32.322 32.500 0.031 0.000 0.715 123 K HN 0.513 nan 8.250 nan 0.000 0.439 124 A N 0.187 123.026 122.820 0.030 0.000 1.877 124 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 124 A C 2.268 179.868 177.584 0.027 0.000 1.186 124 A CA 2.287 54.340 52.037 0.027 0.000 0.620 124 A CB -1.270 17.744 19.000 0.023 0.000 0.822 124 A HN 0.471 nan 8.150 nan 0.000 0.443 125 T N 0.275 114.846 114.554 0.029 0.000 2.746 125 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 125 T C 1.664 176.370 174.700 0.009 0.000 1.039 125 T CA 1.780 63.894 62.100 0.023 0.000 1.142 125 T CB -0.617 68.271 68.868 0.033 0.000 0.866 125 T HN 0.626 nan 8.240 nan 0.000 0.444 126 I N -0.046 120.541 120.570 0.029 0.000 3.111 126 I HA 0.164 4.334 4.170 -0.000 0.000 0.272 126 I C 1.746 177.889 176.117 0.045 0.000 1.268 126 I CA 0.896 62.219 61.300 0.038 0.000 1.467 126 I CB -0.691 37.376 38.000 0.112 0.000 1.087 126 I HN 0.017 nan 8.210 nan 0.000 0.467 127 N N 0.951 119.675 118.700 0.040 0.000 2.244 127 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 127 N C 1.706 177.235 175.510 0.032 0.000 1.016 127 N CA 1.445 54.520 53.050 0.041 0.000 0.866 127 N CB -0.395 38.114 38.487 0.037 0.000 0.980 127 N HN 0.441 nan 8.380 nan 0.000 0.430 128 M N 0.578 120.188 119.600 0.016 0.000 2.123 128 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 128 M C 1.833 178.128 176.300 -0.009 0.000 1.069 128 M CA 1.114 56.419 55.300 0.008 0.000 1.133 128 M CB -0.726 31.878 32.600 0.008 0.000 1.356 128 M HN 0.080 nan 8.290 nan 0.000 0.415 129 L N 0.005 121.196 121.223 -0.053 0.000 2.187 129 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 129 L C 1.851 178.683 176.870 -0.064 0.000 1.100 129 L CA 1.009 55.763 54.840 -0.144 0.000 0.765 129 L CB -0.220 41.629 42.059 -0.349 0.000 0.904 129 L HN 0.307 nan 8.230 nan 0.000 0.437 130 R N -0.904 119.611 120.500 0.026 0.000 2.480 130 R HA 0.113 4.452 4.340 -0.000 0.000 0.277 130 R C 1.227 177.582 176.300 0.092 0.000 1.008 130 R CA -0.091 56.063 56.100 0.089 0.000 1.090 130 R CB 0.246 30.611 30.300 0.110 0.000 1.234 130 R HN 0.261 nan 8.270 nan 0.000 0.549 131 R N -0.885 119.664 120.500 0.082 0.000 2.365 131 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 131 R C 1.083 177.481 176.300 0.163 0.000 0.899 131 R CA 0.259 56.423 56.100 0.108 0.000 1.059 131 R CB 0.946 31.301 30.300 0.091 0.000 1.086 131 R HN 0.010 nan 8.270 nan 0.000 0.522 132 V N -0.436 119.565 119.914 0.146 0.000 3.661 132 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 132 V C 1.813 178.047 176.094 0.233 0.000 1.315 132 V CA 0.367 62.813 62.300 0.244 0.000 1.072 132 V CB 0.455 32.329 31.823 0.085 0.000 0.830 132 V HN 0.197 nan 8.190 nan 0.000 0.443 133 E N 2.104 122.376 120.200 0.120 0.000 2.086 133 E HA -0.232 4.118 4.350 -0.000 0.000 0.205 133 E C -0.429 176.148 176.600 -0.039 0.000 1.027 133 E CA 2.467 58.936 56.400 0.116 0.000 0.830 133 E CB -0.675 29.152 29.700 0.213 0.000 0.751 133 E HN 0.510 nan 8.360 nan 0.000 0.456 134 P HA -0.122 nan 4.420 nan 0.000 0.234 134 P C 0.038 176.985 177.300 -0.588 0.000 1.167 134 P CA 1.195 64.082 63.100 -0.356 0.000 0.763 134 P CB -0.108 31.359 31.700 -0.389 0.000 0.835 135 Y N -0.795 119.524 120.300 0.032 0.000 2.444 135 Y HA 0.204 4.754 4.550 -0.000 0.000 0.249 135 Y C 1.396 177.277 175.900 -0.032 0.000 1.134 135 Y CA -0.546 57.545 58.100 -0.015 0.000 1.261 135 Y CB 0.159 38.595 38.460 -0.039 0.000 1.143 135 Y HN -0.216 nan 8.280 nan 0.000 0.523 136 V N -3.469 116.483 119.914 0.064 0.000 3.141 136 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 136 V C -0.581 175.570 176.094 0.094 0.000 1.157 136 V CA -0.834 61.502 62.300 0.060 0.000 1.041 136 V CB 1.873 33.720 31.823 0.040 0.000 1.071 136 V HN -0.114 nan 8.190 nan 0.000 0.441 137 T N 1.387 116.008 114.554 0.112 0.000 2.893 137 T HA 0.873 5.223 4.350 -0.000 0.000 0.291 137 T C -1.294 173.534 174.700 0.212 0.000 1.028 137 T CA -0.224 61.944 62.100 0.112 0.000 0.995 137 T CB 1.288 70.181 68.868 0.042 0.000 1.051 137 T HN 1.358 nan 8.240 nan 0.000 0.470 138 Y N 0.280 120.546 120.300 -0.057 0.000 2.725 138 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 138 Y C -0.305 175.596 175.900 0.001 0.000 1.242 138 Y CA -0.709 57.361 58.100 -0.050 0.000 1.059 138 Y CB 0.839 39.268 38.460 -0.053 0.000 1.306 138 Y HN 1.054 nan 8.280 nan 0.000 0.454 139 G N -0.255 108.681 108.800 0.226 0.000 2.361 139 G HA2 0.193 4.153 3.960 -0.000 0.000 0.305 139 G HA3 0.193 4.153 3.960 -0.000 0.000 0.305 139 G C -2.681 172.357 174.900 0.231 0.000 1.367 139 G CA -1.168 44.019 45.100 0.145 0.000 0.951 139 G HN 1.039 nan 8.290 nan 0.000 0.615 140 Y N 2.808 123.172 120.300 0.106 0.000 2.436 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 140 Y C -1.768 174.195 175.900 0.104 0.000 1.049 140 Y CA -1.570 56.606 58.100 0.127 0.000 1.294 140 Y CB 1.264 39.779 38.460 0.092 0.000 1.179 140 Y HN 0.380 nan 8.280 nan 0.000 0.520 141 P HA 0.135 nan 4.420 nan 0.000 0.290 141 P C -1.172 175.593 177.300 -0.892 0.000 1.276 141 P CA -0.522 62.332 63.100 -0.408 0.000 0.808 141 P CB 0.904 32.450 31.700 -0.258 0.000 0.966 142 N N 3.130 121.554 118.700 -0.461 0.000 2.344 142 N HA -0.103 4.637 4.740 -0.000 0.000 0.236 142 N C 1.336 176.740 175.510 -0.178 0.000 1.279 142 N CA -0.451 52.464 53.050 -0.226 0.000 0.882 142 N CB 0.104 38.621 38.487 0.051 0.000 1.110 142 N HN 0.168 nan 8.380 nan 0.000 0.436 143 L N 0.372 121.620 121.223 0.043 0.000 2.054 143 L HA -0.291 4.049 4.340 -0.000 0.000 0.220 143 L C 1.693 178.562 176.870 -0.001 0.000 1.081 143 L CA 2.247 57.129 54.840 0.070 0.000 0.780 143 L CB -1.064 41.152 42.059 0.261 0.000 0.893 143 L HN 0.743 nan 8.230 nan 0.000 0.438 144 K N -0.215 120.182 120.400 -0.005 0.000 2.025 144 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 144 K C 2.173 178.704 176.600 -0.115 0.000 1.049 144 K CA 1.654 57.898 56.287 -0.070 0.000 0.933 144 K CB -0.364 32.089 32.500 -0.078 0.000 0.714 144 K HN 0.576 nan 8.250 nan 0.000 0.438 145 S N 0.276 115.905 115.700 -0.119 0.000 2.399 145 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 145 S C 2.079 176.566 174.600 -0.188 0.000 1.022 145 S CA 1.195 59.309 58.200 -0.143 0.000 0.983 145 S CB -0.619 62.501 63.200 -0.134 0.000 0.803 145 S HN 0.014 nan 8.310 nan 0.000 0.480 146 V N 2.343 122.137 119.914 -0.200 0.000 2.358 146 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 146 V C 2.884 178.859 176.094 -0.198 0.000 1.047 146 V CA 1.871 64.035 62.300 -0.227 0.000 1.035 146 V CB -0.844 30.828 31.823 -0.252 0.000 0.658 146 V HN 0.445 nan 8.190 nan 0.000 0.452 147 R N 0.408 120.816 120.500 -0.153 0.000 2.096 147 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 147 R C 1.631 177.858 176.300 -0.122 0.000 1.139 147 R CA 1.393 57.400 56.100 -0.155 0.000 0.952 147 R CB -0.241 29.888 30.300 -0.286 0.000 0.854 147 R HN 0.451 nan 8.270 nan 0.000 0.436 148 E N 0.351 120.468 120.200 -0.138 0.000 2.368 148 E HA 0.028 4.378 4.350 -0.000 0.000 0.188 148 E C 1.002 177.555 176.600 -0.078 0.000 1.061 148 E CA 0.118 56.466 56.400 -0.086 0.000 0.933 148 E CB 0.559 30.199 29.700 -0.099 0.000 1.091 148 E HN 0.245 nan 8.360 nan 0.000 0.458 149 L N -0.616 120.533 121.223 -0.124 0.000 2.758 149 L HA 0.266 4.606 4.340 -0.000 0.000 0.234 149 L C 1.734 178.498 176.870 -0.176 0.000 1.049 149 L CA 0.324 55.052 54.840 -0.187 0.000 0.908 149 L CB -0.207 41.624 42.059 -0.379 0.000 1.362 149 L HN 0.064 nan 8.230 nan 0.000 0.499 150 I N -0.122 120.348 120.570 -0.166 0.000 2.226 150 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 150 I C 2.308 178.422 176.117 -0.005 0.000 1.100 150 I CA 1.727 62.975 61.300 -0.086 0.000 1.374 150 I CB -0.078 37.851 38.000 -0.119 0.000 1.057 150 I HN 0.263 nan 8.210 nan 0.000 0.413 151 Y N 0.675 120.900 120.300 -0.125 0.000 2.181 151 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 151 Y C 2.587 178.427 175.900 -0.100 0.000 1.146 151 Y CA 0.879 58.919 58.100 -0.100 0.000 1.164 151 Y CB -0.101 38.310 38.460 -0.081 0.000 0.982 151 Y HN 0.023 nan 8.280 nan 0.000 0.515 152 K N -0.020 120.399 120.400 0.031 0.000 2.025 152 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 152 K C 1.058 177.616 176.600 -0.071 0.000 1.049 152 K CA 1.266 57.547 56.287 -0.011 0.000 0.933 152 K CB -0.061 32.444 32.500 0.008 0.000 0.714 152 K HN 0.183 nan 8.250 nan 0.000 0.438 153 R N 0.049 120.512 120.500 -0.061 0.000 2.642 153 R HA 0.250 4.590 4.340 -0.000 0.000 0.435 153 R C 0.254 176.426 176.300 -0.213 0.000 1.046 153 R CA -0.126 55.948 56.100 -0.043 0.000 1.103 153 R CB 0.784 31.255 30.300 0.285 0.000 1.425 153 R HN 0.067 nan 8.270 nan 0.000 0.586 154 G N -0.038 108.527 108.800 -0.392 0.000 2.412 154 G HA2 0.571 4.531 3.960 -0.000 0.000 0.318 154 G HA3 0.571 4.531 3.960 -0.000 0.000 0.318 154 G C -1.091 173.380 174.900 -0.715 0.000 1.146 154 G CA -0.037 44.841 45.100 -0.370 0.000 0.882 154 G HN -0.003 nan 8.290 nan 0.000 0.501 155 Y N -0.801 119.426 120.300 -0.123 0.000 2.669 155 Y HA 0.633 5.183 4.550 -0.000 0.000 0.335 155 Y C 0.880 176.748 175.900 -0.054 0.000 1.116 155 Y CA -0.517 57.540 58.100 -0.072 0.000 1.081 155 Y CB 1.473 39.897 38.460 -0.060 0.000 1.297 155 Y HN 0.806 nan 8.280 nan 0.000 0.484 156 G N 0.331 109.230 108.800 0.165 0.000 2.528 156 G HA2 0.518 4.477 3.960 -0.000 0.000 0.289 156 G HA3 0.518 4.477 3.960 -0.000 0.000 0.289 156 G C -1.073 173.888 174.900 0.101 0.000 1.192 156 G CA -0.901 44.257 45.100 0.096 0.000 0.921 156 G HN 0.604 nan 8.290 nan 0.000 0.512 157 K N -0.662 119.791 120.400 0.087 0.000 2.177 157 K HA 0.601 4.921 4.320 -0.000 0.000 0.238 157 K C -0.431 176.220 176.600 0.085 0.000 1.015 157 K CA -1.023 55.324 56.287 0.101 0.000 0.922 157 K CB 0.978 33.536 32.500 0.096 0.000 1.127 157 K HN 0.114 nan 8.250 nan 0.000 0.469 158 L N 1.828 123.106 121.223 0.092 0.000 2.397 158 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 158 L C 0.387 177.289 176.870 0.054 0.000 1.148 158 L CA 0.591 55.471 54.840 0.067 0.000 0.825 158 L CB 0.239 42.336 42.059 0.063 0.000 1.117 158 L HN 1.140 nan 8.230 nan 0.000 0.456 159 N N 0.035 118.758 118.700 0.039 0.000 2.902 159 N HA -0.143 4.597 4.740 -0.000 0.000 0.158 159 N C -0.204 175.322 175.510 0.025 0.000 1.215 159 N CA 1.159 54.226 53.050 0.028 0.000 1.567 159 N CB -0.167 38.336 38.487 0.026 0.000 1.050 159 N HN 0.867 nan 8.380 nan 0.000 0.671 160 K N -2.061 118.357 120.400 0.031 0.000 1.710 160 K HA 0.483 4.802 4.320 -0.000 0.000 0.264 160 K C -0.282 176.337 176.600 0.032 0.000 0.680 160 K CA -0.623 55.680 56.287 0.028 0.000 0.412 160 K CB 0.508 33.025 32.500 0.028 0.000 2.242 160 K HN -0.058 nan 8.250 nan 0.000 0.759 161 Q N 0.265 120.086 119.800 0.035 0.000 3.079 161 Q HA 0.396 4.736 4.340 -0.000 0.000 0.206 161 Q C -0.728 175.301 176.000 0.048 0.000 1.169 161 Q CA -0.557 55.267 55.803 0.035 0.000 0.340 161 Q CB 0.517 29.271 28.738 0.028 0.000 5.757 161 Q HN 0.465 nan 8.270 nan 0.000 0.307 162 R N 0.631 121.161 120.500 0.049 0.000 2.409 162 R HA 0.569 4.909 4.340 -0.000 0.000 0.313 162 R C -1.013 175.338 176.300 0.085 0.000 0.953 162 R CA -0.192 55.955 56.100 0.079 0.000 0.849 162 R CB 0.416 30.792 30.300 0.126 0.000 1.171 162 R HN 0.371 nan 8.270 nan 0.000 0.458 163 I N 4.442 125.055 120.570 0.073 0.000 2.577 163 I HA 0.438 4.607 4.170 -0.000 0.000 0.305 163 I C -1.869 174.281 176.117 0.056 0.000 0.986 163 I CA -2.300 59.040 61.300 0.066 0.000 1.189 163 I CB 2.072 40.096 38.000 0.041 0.000 1.355 163 I HN 0.487 nan 8.210 nan 0.000 0.476 164 P HA 0.197 nan 4.420 nan 0.000 0.338 164 P C -0.215 177.034 177.300 -0.086 0.000 1.273 164 P CA -0.402 62.680 63.100 -0.029 0.000 0.778 164 P CB 1.691 33.340 31.700 -0.084 0.000 1.452 165 L N -0.942 120.176 121.223 -0.173 0.000 2.653 165 L HA 0.312 4.652 4.340 -0.000 0.000 0.231 165 L C 0.756 177.480 176.870 -0.245 0.000 1.153 165 L CA -0.181 54.545 54.840 -0.189 0.000 0.933 165 L CB -1.445 40.483 42.059 -0.217 0.000 1.175 165 L HN 0.303 nan 8.230 nan 0.000 0.473 166 A N 0.150 122.849 122.820 -0.201 0.000 2.475 166 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 166 A C 1.401 178.896 177.584 -0.149 0.000 1.087 166 A CA 0.051 51.981 52.037 -0.178 0.000 0.779 166 A CB 0.197 19.131 19.000 -0.111 0.000 1.036 166 A HN 0.514 nan 8.150 nan 0.000 0.506 167 N N 1.520 120.142 118.700 -0.130 0.000 2.090 167 N HA -0.276 4.464 4.740 -0.000 0.000 0.196 167 N C 1.365 176.831 175.510 -0.073 0.000 1.017 167 N CA 2.140 55.128 53.050 -0.102 0.000 0.890 167 N CB -0.795 37.658 38.487 -0.056 0.000 1.080 167 N HN 0.773 nan 8.380 nan 0.000 0.576 168 N N 0.943 119.615 118.700 -0.046 0.000 2.094 168 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 168 N C 1.032 176.528 175.510 -0.023 0.000 1.023 168 N CA 1.103 54.139 53.050 -0.024 0.000 0.857 168 N CB -0.075 38.403 38.487 -0.016 0.000 1.013 168 N HN 0.299 nan 8.380 nan 0.000 0.426 169 K N 0.743 121.122 120.400 -0.035 0.000 2.417 169 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 169 K C 1.336 177.921 176.600 -0.026 0.000 1.023 169 K CA 0.014 56.287 56.287 -0.023 0.000 1.122 169 K CB 0.347 32.835 32.500 -0.021 0.000 0.850 169 K HN 0.055 nan 8.250 nan 0.000 0.521 170 V N 0.412 120.301 119.914 -0.042 0.000 3.523 170 V HA 0.108 4.228 4.120 -0.000 0.000 0.255 170 V C 1.593 177.682 176.094 -0.007 0.000 1.226 170 V CA 0.163 62.445 62.300 -0.030 0.000 1.092 170 V CB 0.078 31.859 31.823 -0.070 0.000 0.817 170 V HN 0.135 nan 8.190 nan 0.000 0.458 171 I N 1.357 121.922 120.570 -0.008 0.000 2.333 171 I HA -0.072 4.098 4.170 -0.000 0.000 0.246 171 I C 2.183 178.311 176.117 0.017 0.000 1.106 171 I CA 2.402 63.706 61.300 0.008 0.000 1.411 171 I CB -0.074 37.930 38.000 0.007 0.000 1.082 171 I HN 0.684 nan 8.210 nan 0.000 0.420 172 E N -0.362 119.847 120.200 0.014 0.000 2.434 172 E HA 0.148 4.497 4.350 -0.000 0.000 0.207 172 E C 0.348 176.961 176.600 0.021 0.000 0.929 172 E CA -0.220 56.193 56.400 0.022 0.000 1.001 172 E CB 0.550 30.264 29.700 0.023 0.000 1.016 172 E HN 0.420 nan 8.360 nan 0.000 0.502 173 E N -0.141 120.069 120.200 0.016 0.000 2.410 173 E HA 0.568 4.918 4.350 -0.000 0.000 0.269 173 E C -0.838 175.776 176.600 0.024 0.000 0.937 173 E CA -0.548 55.863 56.400 0.019 0.000 0.793 173 E CB 2.118 31.827 29.700 0.015 0.000 1.314 173 E HN 0.278 nan 8.360 nan 0.000 0.447 174 G N 0.190 109.010 108.800 0.033 0.000 2.719 174 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 174 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 174 G C -0.585 174.347 174.900 0.054 0.000 1.201 174 G CA -0.272 44.858 45.100 0.050 0.000 0.768 174 G HN 0.361 nan 8.290 nan 0.000 0.629 175 L N 2.385 123.650 121.223 0.069 0.000 2.040 175 L HA 0.748 5.087 4.340 -0.000 0.000 0.208 175 L C 1.848 178.755 176.870 0.063 0.000 1.186 175 L CA 2.559 57.433 54.840 0.056 0.000 1.017 175 L CB -0.706 41.390 42.059 0.062 0.000 1.011 175 L HN 2.905 nan 8.230 nan 0.000 0.561 176 G N 0.231 109.089 108.800 0.096 0.000 3.307 176 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 176 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 176 G C -0.029 174.796 174.900 -0.124 0.000 0.983 176 G CA 0.181 45.339 45.100 0.096 0.000 0.804 176 G HN 0.499 nan 8.290 nan 0.000 0.531 177 K N 1.019 121.118 120.400 -0.502 0.000 2.481 177 K HA 0.150 4.470 4.320 -0.000 0.000 0.210 177 K C 1.572 177.938 176.600 -0.391 0.000 1.161 177 K CA 0.211 56.267 56.287 -0.386 0.000 1.023 177 K CB 0.443 32.736 32.500 -0.344 0.000 0.971 177 K HN 0.776 nan 8.250 nan 0.000 0.577 178 H N 0.144 119.196 119.070 -0.031 0.000 2.343 178 H HA 0.102 4.657 4.556 -0.000 0.000 0.303 178 H C 0.739 176.129 175.328 0.104 0.000 1.068 178 H CA 0.678 56.700 56.048 -0.043 0.000 1.359 178 H CB 0.182 29.971 29.762 0.046 0.000 1.402 178 H HN 0.041 nan 8.280 nan 0.000 0.515 179 N N -0.653 118.257 118.700 0.351 0.000 3.116 179 N HA 0.156 4.896 4.740 -0.000 0.000 0.244 179 N C -1.476 174.163 175.510 0.215 0.000 1.485 179 N CA -0.701 52.533 53.050 0.307 0.000 0.884 179 N CB 1.142 39.887 38.487 0.431 0.000 1.415 179 N HN -0.076 nan 8.380 nan 0.000 0.524 180 I N 1.985 122.640 120.570 0.141 0.000 2.742 180 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 180 I C 1.461 177.630 176.117 0.087 0.000 1.186 180 I CA 0.223 61.579 61.300 0.093 0.000 1.417 180 I CB 0.191 38.229 38.000 0.063 0.000 1.377 180 I HN 0.485 nan 8.210 nan 0.000 0.556 181 I N 6.939 127.562 120.570 0.089 0.000 3.419 181 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 181 I C 0.911 177.063 176.117 0.058 0.000 1.268 181 I CA 0.422 61.778 61.300 0.093 0.000 1.414 181 I CB -0.132 37.932 38.000 0.106 0.000 1.074 181 I HN 0.540 nan 8.210 nan 0.000 0.457 182 C N 1.329 120.655 119.300 0.042 0.000 2.676 182 C HA 0.074 4.534 4.460 -0.000 0.000 0.416 182 C C 2.371 177.378 174.990 0.029 0.000 1.299 182 C CA -0.583 58.453 59.018 0.030 0.000 2.048 182 C CB -0.026 27.730 27.740 0.028 0.000 2.713 182 C HN 0.536 nan 8.230 nan 0.000 0.624 183 I N 1.744 122.334 120.570 0.033 0.000 2.113 183 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 183 I C 2.163 178.332 176.117 0.085 0.000 1.057 183 I CA 1.825 63.164 61.300 0.065 0.000 1.314 183 I CB -1.070 36.996 38.000 0.110 0.000 1.022 183 I HN 0.688 nan 8.210 nan 0.000 0.408 184 E N 0.732 120.978 120.200 0.076 0.000 2.112 184 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 184 E C 1.673 178.279 176.600 0.010 0.000 0.979 184 E CA 1.241 57.668 56.400 0.046 0.000 0.814 184 E CB -0.283 29.437 29.700 0.034 0.000 0.762 184 E HN 0.664 nan 8.360 nan 0.000 0.460 185 D N -0.057 120.344 120.400 0.002 0.000 2.097 185 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 185 D C 1.741 178.013 176.300 -0.047 0.000 0.989 185 D CA 0.768 54.757 54.000 -0.017 0.000 0.827 185 D CB -0.314 40.479 40.800 -0.011 0.000 0.966 185 D HN 0.120 nan 8.370 nan 0.000 0.456 186 L N 0.661 121.852 121.223 -0.054 0.000 2.046 186 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 186 L C 2.058 178.874 176.870 -0.089 0.000 1.077 186 L CA 1.329 56.115 54.840 -0.090 0.000 0.747 186 L CB -0.395 41.669 42.059 0.008 0.000 0.896 186 L HN -0.029 nan 8.230 nan 0.000 0.432 187 V N -0.558 119.332 119.914 -0.040 0.000 2.358 187 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 187 V C 2.604 178.660 176.094 -0.064 0.000 1.047 187 V CA 1.916 64.178 62.300 -0.063 0.000 1.035 187 V CB -0.933 30.863 31.823 -0.046 0.000 0.658 187 V HN 0.654 nan 8.190 nan 0.000 0.452 188 H N 0.314 119.308 119.070 -0.127 0.000 2.321 188 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 188 H C 2.312 177.538 175.328 -0.170 0.000 1.087 188 H CA 1.822 57.790 56.048 -0.134 0.000 1.319 188 H CB 0.243 29.922 29.762 -0.138 0.000 1.379 188 H HN 0.365 nan 8.280 nan 0.000 0.501 189 E N 1.087 121.090 120.200 -0.328 0.000 2.110 189 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 189 E C 2.450 178.753 176.600 -0.495 0.000 0.988 189 E CA 0.371 56.405 56.400 -0.610 0.000 0.804 189 E CB -0.440 28.583 29.700 -1.128 0.000 0.745 189 E HN 0.496 nan 8.360 nan 0.000 0.458 190 I N 0.677 121.052 120.570 -0.324 0.000 2.252 190 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 190 I C 1.788 177.836 176.117 -0.114 0.000 1.102 190 I CA 1.131 62.325 61.300 -0.177 0.000 1.385 190 I CB -0.179 37.720 38.000 -0.168 0.000 1.064 190 I HN 0.064 nan 8.210 nan 0.000 0.414 191 L N -0.691 120.454 121.223 -0.131 0.000 2.509 191 L HA -0.023 4.317 4.340 -0.000 0.000 0.222 191 L C 2.181 178.995 176.870 -0.093 0.000 1.123 191 L CA 0.461 55.283 54.840 -0.030 0.000 0.856 191 L CB -0.705 41.398 42.059 0.074 0.000 0.985 191 L HN 0.121 nan 8.230 nan 0.000 0.456 192 T N -0.120 114.278 114.554 -0.260 0.000 3.088 192 T HA 0.007 4.357 4.350 -0.000 0.000 0.259 192 T C 1.099 175.760 174.700 -0.065 0.000 1.122 192 T CA 0.697 62.648 62.100 -0.249 0.000 1.095 192 T CB -0.195 68.365 68.868 -0.513 0.000 0.930 192 T HN 0.292 nan 8.240 nan 0.000 0.508 193 V N -0.511 119.403 119.914 0.000 0.000 5.820 193 V HA -0.150 3.970 4.120 -0.000 0.000 0.300 193 V C 0.430 176.602 176.094 0.129 0.000 0.585 193 V CA 0.437 62.788 62.300 0.085 0.000 0.629 193 V CB -2.717 29.137 31.823 0.052 0.000 0.291 193 V HN 0.431 nan 8.190 nan 0.000 0.887 194 G N 0.848 109.834 108.800 0.309 0.000 2.849 194 G HA2 0.731 4.691 3.960 -0.000 0.000 0.174 194 G HA3 0.731 4.691 3.960 -0.000 0.000 0.174 194 G C -2.621 172.212 174.900 -0.112 0.000 1.370 194 G CA -1.102 44.113 45.100 0.192 0.000 1.040 194 G HN 0.593 nan 8.290 nan 0.000 0.582 195 P HA 0.147 nan 4.420 nan 0.000 0.255 195 P C -0.787 175.826 177.300 -1.144 0.000 1.173 195 P CA 0.743 63.492 63.100 -0.584 0.000 0.780 195 P CB -0.385 31.142 31.700 -0.288 0.000 0.758 196 H N 1.110 119.777 119.070 -0.671 0.000 2.655 196 H HA -0.188 4.368 4.556 -0.000 0.000 0.313 196 H C -0.047 174.993 175.328 -0.479 0.000 1.141 196 H CA 0.314 56.072 56.048 -0.483 0.000 1.138 196 H CB -2.270 27.371 29.762 -0.202 0.000 1.446 196 H HN 0.406 nan 8.280 nan 0.000 0.415 197 F N -0.650 119.301 119.950 0.002 0.000 2.698 197 F HA 0.250 4.776 4.527 -0.000 0.000 0.304 197 F C 1.365 177.104 175.800 -0.102 0.000 1.108 197 F CA -0.405 57.540 58.000 -0.092 0.000 1.263 197 F CB 0.434 39.389 39.000 -0.074 0.000 1.013 197 F HN 0.093 nan 8.300 nan 0.000 0.532 198 K N 0.019 120.450 120.400 0.052 0.000 2.374 198 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 198 K C 0.293 176.896 176.600 0.004 0.000 1.023 198 K CA 0.488 56.789 56.287 0.024 0.000 1.103 198 K CB 0.290 32.803 32.500 0.023 0.000 0.848 198 K HN 0.151 nan 8.250 nan 0.000 0.528 199 E N -0.512 119.682 120.200 -0.010 0.000 2.810 199 E HA 0.162 4.512 4.350 -0.000 0.000 0.214 199 E C 0.394 176.923 176.600 -0.118 0.000 0.980 199 E CA -0.118 56.284 56.400 0.003 0.000 1.159 199 E CB 1.353 31.108 29.700 0.090 0.000 1.047 199 E HN 0.189 nan 8.360 nan 0.000 0.484 200 A N 0.930 123.623 122.820 -0.212 0.000 2.348 200 A HA 0.192 4.512 4.320 -0.000 0.000 0.224 200 A C 0.607 177.823 177.584 -0.613 0.000 1.227 200 A CA 0.029 51.850 52.037 -0.360 0.000 0.885 200 A CB -0.157 18.714 19.000 -0.215 0.000 0.933 200 A HN 0.176 nan 8.150 nan 0.000 0.506 201 N N 0.158 118.507 118.700 -0.586 0.000 2.716 201 N HA 0.076 4.815 4.740 -0.000 0.000 0.245 201 N C -0.547 174.773 175.510 -0.317 0.000 1.495 201 N CA -0.366 52.170 53.050 -0.857 0.000 0.759 201 N CB -0.043 38.027 38.487 -0.695 0.000 1.261 201 N HN 0.062 nan 8.380 nan 0.000 0.515 202 N N 1.414 120.045 118.700 -0.115 0.000 2.718 202 N HA -0.224 4.516 4.740 -0.000 0.000 0.268 202 N C -1.044 174.217 175.510 -0.415 0.000 0.965 202 N CA 0.799 53.779 53.050 -0.118 0.000 0.817 202 N CB -0.781 37.744 38.487 0.063 0.000 0.914 202 N HN 0.389 nan 8.380 nan 0.000 0.558 203 F N -0.240 119.367 119.950 -0.573 0.000 2.284 203 F HA 0.321 4.848 4.527 -0.000 0.000 0.297 203 F C 1.688 177.128 175.800 -0.601 0.000 1.215 203 F CA -0.599 57.106 58.000 -0.491 0.000 1.120 203 F CB 0.333 39.073 39.000 -0.433 0.000 1.426 203 F HN 0.015 nan 8.300 nan 0.000 0.514 204 L N -0.427 120.758 121.223 -0.063 0.000 3.073 204 L HA 0.181 4.521 4.340 -0.000 0.000 0.242 204 L C -0.338 176.559 176.870 0.046 0.000 1.317 204 L CA 0.219 55.083 54.840 0.040 0.000 1.081 204 L CB -0.068 42.039 42.059 0.080 0.000 1.456 204 L HN 0.711 nan 8.230 nan 0.000 0.525 205 W N 0.350 121.645 121.300 -0.009 0.000 2.646 205 W HA 0.135 4.795 4.660 -0.000 0.000 0.162 205 W C -2.399 174.129 176.519 0.014 0.000 0.850 205 W CA 0.493 57.864 57.345 0.043 0.000 1.165 205 W CB 0.992 30.483 29.460 0.053 0.000 0.644 205 W HN -0.038 nan 8.180 nan 0.000 0.771 206 P HA 0.387 nan 4.420 nan 0.000 0.313 206 P C -1.147 176.097 177.300 -0.094 0.000 1.452 206 P CA -0.345 62.792 63.100 0.063 0.000 1.129 206 P CB 1.734 33.552 31.700 0.197 0.000 1.417 207 F N 1.914 122.018 119.950 0.258 0.000 2.543 207 F HA 0.147 4.674 4.527 -0.000 0.000 0.375 207 F C 1.666 177.627 175.800 0.269 0.000 1.075 207 F CA 0.382 58.553 58.000 0.286 0.000 1.225 207 F CB 0.526 39.707 39.000 0.301 0.000 1.099 207 F HN -0.071 nan 8.300 nan 0.000 0.561 208 K N 5.628 126.272 120.400 0.405 0.000 2.184 208 K HA 0.206 4.525 4.320 -0.000 0.000 0.259 208 K C -0.514 176.263 176.600 0.296 0.000 1.119 208 K CA -0.445 56.007 56.287 0.274 0.000 0.991 208 K CB 0.376 32.942 32.500 0.109 0.000 1.522 208 K HN 0.398 nan 8.250 nan 0.000 0.405 209 L N 2.036 123.431 121.223 0.287 0.000 2.485 209 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 209 L C 0.959 177.872 176.870 0.072 0.000 1.207 209 L CA 0.512 55.473 54.840 0.202 0.000 0.855 209 L CB -0.112 42.089 42.059 0.237 0.000 1.114 209 L HN 0.417 nan 8.230 nan 0.000 0.485 210 K N 1.687 122.086 120.400 -0.001 0.000 2.258 210 K HA 0.394 4.714 4.320 -0.000 0.000 0.264 210 K C -0.030 176.393 176.600 -0.294 0.000 1.007 210 K CA -0.513 55.723 56.287 -0.085 0.000 0.941 210 K CB 0.910 33.374 32.500 -0.059 0.000 0.966 210 K HN 0.751 nan 8.250 nan 0.000 0.480 211 A N 4.509 127.096 122.820 -0.387 0.000 2.498 211 A HA 0.217 4.536 4.320 -0.000 0.000 0.239 211 A C -2.200 175.152 177.584 -0.387 0.000 1.068 211 A CA -1.071 50.567 52.037 -0.664 0.000 0.766 211 A CB -0.432 18.345 19.000 -0.372 0.000 1.003 211 A HN 0.546 nan 8.150 nan 0.000 0.497 212 P HA 0.164 nan 4.420 nan 0.000 0.271 212 P C -0.431 176.820 177.300 -0.081 0.000 1.216 212 P CA -0.376 62.633 63.100 -0.151 0.000 0.776 212 P CB 0.405 32.066 31.700 -0.065 0.000 0.881 213 L N 3.387 124.579 121.223 -0.052 0.000 2.500 213 L HA 0.319 4.658 4.340 -0.000 0.000 0.272 213 L C 1.418 178.282 176.870 -0.010 0.000 1.149 213 L CA 1.398 56.221 54.840 -0.028 0.000 0.897 213 L CB -1.020 41.027 42.059 -0.020 0.000 1.178 213 L HN 0.815 nan 8.230 nan 0.000 0.473 214 G N 2.716 111.513 108.800 -0.006 0.000 2.168 214 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.263 214 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.263 214 G C 0.992 175.898 174.900 0.011 0.000 0.977 214 G CA 0.373 45.476 45.100 0.005 0.000 0.659 214 G HN 1.925 nan 8.290 nan 0.000 0.533 215 G N -1.525 107.280 108.800 0.009 0.000 2.782 215 G HA2 0.055 4.014 3.960 -0.000 0.000 0.228 215 G HA3 0.055 4.014 3.960 -0.000 0.000 0.228 215 G C 0.103 175.025 174.900 0.037 0.000 1.372 215 G CA -0.123 44.992 45.100 0.026 0.000 0.862 215 G HN 1.255 nan 8.290 nan 0.000 0.547 216 L N -0.396 120.855 121.223 0.048 0.000 2.488 216 L HA 0.599 4.938 4.340 -0.000 0.000 0.249 216 L C 1.100 177.981 176.870 0.018 0.000 1.151 216 L CA -0.815 54.051 54.840 0.044 0.000 0.806 216 L CB 0.620 42.715 42.059 0.060 0.000 1.261 216 L HN 0.575 nan 8.230 nan 0.000 0.484 217 K N 0.413 120.810 120.400 -0.005 0.000 2.118 217 K HA 0.285 4.605 4.320 -0.000 0.000 0.254 217 K C -0.743 175.852 176.600 -0.009 0.000 0.961 217 K CA -0.903 55.376 56.287 -0.013 0.000 0.876 217 K CB 1.486 33.965 32.500 -0.034 0.000 1.077 217 K HN 0.432 nan 8.250 nan 0.000 0.440 218 K N 1.491 121.888 120.400 -0.006 0.000 2.518 218 K HA -0.077 4.243 4.320 -0.000 0.000 0.276 218 K C 0.547 177.150 176.600 0.005 0.000 0.974 218 K CA 0.276 56.565 56.287 0.004 0.000 0.986 218 K CB 0.609 33.110 32.500 0.002 0.000 0.901 218 K HN 0.545 nan 8.250 nan 0.000 0.497 219 K N 2.124 122.533 120.400 0.015 0.000 2.362 219 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 219 K C 0.877 177.482 176.600 0.009 0.000 1.046 219 K CA 0.897 57.194 56.287 0.017 0.000 0.952 219 K CB 0.188 32.702 32.500 0.022 0.000 0.753 219 K HN 0.578 nan 8.250 nan 0.000 0.466 220 R N 0.506 121.007 120.500 0.001 0.000 2.356 220 R HA 0.120 4.460 4.340 -0.000 0.000 0.234 220 R C -0.530 175.761 176.300 -0.016 0.000 0.929 220 R CA 0.066 56.159 56.100 -0.011 0.000 1.084 220 R CB 0.022 30.312 30.300 -0.017 0.000 1.105 220 R HN 0.150 nan 8.270 nan 0.000 0.515 221 N N -0.448 118.260 118.700 0.013 0.000 2.284 221 N HA 0.270 5.010 4.740 -0.000 0.000 0.289 221 N C -1.087 174.488 175.510 0.108 0.000 1.179 221 N CA -0.697 52.359 53.050 0.011 0.000 0.774 221 N CB 1.600 40.072 38.487 -0.025 0.000 1.548 221 N HN 0.011 nan 8.380 nan 0.000 0.473 222 H N -0.448 118.542 119.070 -0.133 0.000 2.580 222 H HA 0.099 4.655 4.556 -0.000 0.000 0.324 222 H C 0.525 175.751 175.328 -0.170 0.000 1.436 222 H CA -0.706 55.254 56.048 -0.146 0.000 1.464 222 H CB 0.969 30.576 29.762 -0.258 0.000 1.752 222 H HN 0.796 nan 8.280 nan 0.000 0.726 223 Y N -0.650 119.652 120.300 0.005 0.000 2.165 223 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 223 Y C 1.863 177.740 175.900 -0.038 0.000 1.155 223 Y CA 1.077 59.137 58.100 -0.067 0.000 1.164 223 Y CB -1.247 37.151 38.460 -0.103 0.000 0.978 223 Y HN 0.144 nan 8.280 nan 0.000 0.513 224 V N 1.169 120.713 119.914 -0.616 0.000 2.343 224 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 224 V C 1.508 177.506 176.094 -0.161 0.000 1.051 224 V CA 2.278 64.362 62.300 -0.360 0.000 1.036 224 V CB -0.736 30.824 31.823 -0.438 0.000 0.654 224 V HN 0.436 nan 8.190 nan 0.000 0.451 225 E N 0.308 120.413 120.200 -0.157 0.000 2.437 225 E HA 0.382 4.732 4.350 -0.000 0.000 0.189 225 E C 1.493 178.046 176.600 -0.078 0.000 1.054 225 E CA 0.661 57.001 56.400 -0.100 0.000 0.874 225 E CB 0.094 29.736 29.700 -0.097 0.000 1.011 225 E HN 0.529 nan 8.360 nan 0.000 0.474 226 G N 0.100 108.849 108.800 -0.084 0.000 2.176 226 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 226 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 226 G C 0.715 175.549 174.900 -0.110 0.000 0.979 226 G CA -0.195 44.844 45.100 -0.103 0.000 0.641 226 G HN 0.609 nan 8.290 nan 0.000 0.530 227 G N -0.675 108.079 108.800 -0.077 0.000 2.611 227 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 227 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 227 G C 0.528 175.393 174.900 -0.057 0.000 1.305 227 G CA 0.768 45.837 45.100 -0.052 0.000 1.010 227 G HN 0.229 nan 8.290 nan 0.000 0.509 228 D N -0.874 119.509 120.400 -0.028 0.000 2.369 228 D HA 0.256 4.896 4.640 -0.000 0.000 0.231 228 D C 1.905 178.189 176.300 -0.026 0.000 0.967 228 D CA 0.641 54.628 54.000 -0.022 0.000 0.905 228 D CB -0.068 40.741 40.800 0.014 0.000 1.044 228 D HN 0.606 nan 8.370 nan 0.000 0.487 229 A N -0.199 122.596 122.820 -0.042 0.000 2.547 229 A HA 0.461 4.781 4.320 -0.000 0.000 0.233 229 A C 1.070 178.477 177.584 -0.295 0.000 1.067 229 A CA 0.770 52.721 52.037 -0.144 0.000 0.763 229 A CB -0.656 18.262 19.000 -0.137 0.000 1.007 229 A HN 0.612 nan 8.150 nan 0.000 0.506 230 G N 1.006 109.622 108.800 -0.307 0.000 2.660 230 G HA2 0.002 3.962 3.960 -0.000 0.000 0.247 230 G HA3 0.002 3.962 3.960 -0.000 0.000 0.247 230 G C -0.397 174.081 174.900 -0.702 0.000 1.328 230 G CA -0.067 44.807 45.100 -0.376 0.000 0.884 230 G HN 2.166 nan 8.290 nan 0.000 0.531 231 N N -0.297 117.798 118.700 -1.009 0.000 2.488 231 N HA 0.648 5.388 4.740 -0.000 0.000 0.274 231 N C 0.022 175.132 175.510 -0.667 0.000 1.111 231 N CA -0.117 52.258 53.050 -1.125 0.000 0.974 231 N CB 0.870 38.804 38.487 -0.921 0.000 1.089 231 N HN 0.979 nan 8.380 nan 0.000 0.465 232 R N 0.936 121.218 120.500 -0.364 0.000 3.008 232 R HA 0.138 4.478 4.340 -0.000 0.000 0.284 232 R C -0.702 175.586 176.300 -0.020 0.000 1.187 232 R CA -0.706 55.297 56.100 -0.163 0.000 1.139 232 R CB 0.266 30.558 30.300 -0.013 0.000 1.273 232 R HN 0.524 nan 8.270 nan 0.000 0.410 233 E N 1.484 121.687 120.200 0.005 0.000 2.046 233 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 233 E C 0.949 177.583 176.600 0.056 0.000 0.982 233 E CA 0.975 57.419 56.400 0.073 0.000 0.800 233 E CB 0.107 29.860 29.700 0.089 0.000 0.756 233 E HN 0.534 nan 8.360 nan 0.000 0.449 234 N N -0.076 118.618 118.700 -0.010 0.000 2.084 234 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 234 N C 1.499 176.918 175.510 -0.150 0.000 1.030 234 N CA 1.152 54.119 53.050 -0.140 0.000 0.849 234 N CB -0.011 38.290 38.487 -0.309 0.000 1.012 234 N HN 0.207 nan 8.380 nan 0.000 0.423 235 Y N 0.023 120.326 120.300 0.005 0.000 2.500 235 Y HA 0.066 4.616 4.550 -0.000 0.000 0.270 235 Y C 1.920 177.829 175.900 0.015 0.000 1.134 235 Y CA -0.297 57.809 58.100 0.010 0.000 1.293 235 Y CB 0.218 38.685 38.460 0.011 0.000 1.063 235 Y HN 0.018 nan 8.280 nan 0.000 0.534 236 I N 1.502 122.158 120.570 0.143 0.000 2.286 236 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 236 I C 2.043 178.207 176.117 0.079 0.000 1.104 236 I CA 1.760 63.128 61.300 0.114 0.000 1.397 236 I CB -0.431 37.636 38.000 0.112 0.000 1.072 236 I HN 0.331 nan 8.210 nan 0.000 0.417 237 N N -0.317 118.399 118.700 0.027 0.000 2.244 237 N HA -0.226 4.513 4.740 -0.000 0.000 0.183 237 N C 1.688 177.194 175.510 -0.006 0.000 1.016 237 N CA 1.319 54.358 53.050 -0.018 0.000 0.866 237 N CB -0.599 37.856 38.487 -0.054 0.000 0.980 237 N HN 0.486 nan 8.380 nan 0.000 0.430 238 Q N -0.314 119.496 119.800 0.017 0.000 2.020 238 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 238 Q C 1.992 178.029 176.000 0.062 0.000 0.982 238 Q CA 1.464 57.291 55.803 0.041 0.000 0.838 238 Q CB -0.233 28.560 28.738 0.093 0.000 0.899 238 Q HN 0.389 nan 8.270 nan 0.000 0.423 239 L N -0.103 121.177 121.223 0.095 0.000 2.056 239 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 239 L C 2.041 178.954 176.870 0.072 0.000 1.078 239 L CA 1.152 56.048 54.840 0.093 0.000 0.749 239 L CB -0.150 41.980 42.059 0.119 0.000 0.901 239 L HN 0.015 nan 8.230 nan 0.000 0.433 240 V N -0.531 119.425 119.914 0.070 0.000 2.913 240 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 240 V C 2.391 178.485 176.094 -0.000 0.000 1.098 240 V CA 1.397 63.725 62.300 0.046 0.000 1.121 240 V CB -0.772 31.059 31.823 0.014 0.000 0.714 240 V HN 0.401 nan 8.190 nan 0.000 0.487 241 R N -0.791 119.705 120.500 -0.007 0.000 2.317 241 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 241 R C 2.037 178.332 176.300 -0.009 0.000 0.914 241 R CA -0.014 56.075 56.100 -0.018 0.000 1.060 241 R CB 0.176 30.461 30.300 -0.026 0.000 1.015 241 R HN 0.318 nan 8.270 nan 0.000 0.498 242 R N -0.198 120.303 120.500 0.001 0.000 2.175 242 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 242 R C 1.186 177.470 176.300 -0.027 0.000 1.018 242 R CA 0.665 56.761 56.100 -0.007 0.000 1.029 242 R CB 0.043 30.345 30.300 0.002 0.000 0.959 242 R HN 0.142 nan 8.270 nan 0.000 0.480 243 M N 1.748 121.337 119.600 -0.019 0.000 3.057 243 M HA 0.109 4.589 4.480 -0.000 0.000 0.246 243 M C -0.359 175.934 176.300 -0.012 0.000 1.289 243 M CA -0.188 55.088 55.300 -0.040 0.000 1.161 243 M CB -0.197 32.402 32.600 -0.002 0.000 1.302 243 M HN -0.079 nan 8.290 nan 0.000 0.483 244 N N 0.000 118.692 118.700 -0.014 0.000 1.763 244 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 244 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 244 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667