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 1e3w_1_C DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXXXXNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.584 174.600 -0.027 0.000 1.055 7 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 7 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 8 V N -1.518 118.377 119.914 -0.031 0.000 3.542 8 V HA 0.480 4.600 4.120 -0.000 0.000 0.296 8 V C 0.580 176.652 176.094 -0.037 0.000 1.364 8 V CA 0.266 62.544 62.300 -0.037 0.000 1.118 8 V CB -0.971 30.825 31.823 -0.044 0.000 0.972 8 V HN 0.843 nan 8.190 nan 0.000 0.430 9 K N 1.404 121.786 120.400 -0.030 0.000 2.472 9 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 9 K C 1.418 177.998 176.600 -0.033 0.000 1.028 9 K CA 1.281 57.550 56.287 -0.030 0.000 1.045 9 K CB 0.063 32.551 32.500 -0.020 0.000 0.902 9 K HN 0.733 nan 8.250 nan 0.000 0.478 10 G N 3.146 111.921 108.800 -0.043 0.000 2.253 10 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.251 10 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.251 10 G C 0.152 175.020 174.900 -0.053 0.000 0.998 10 G CA 0.149 45.224 45.100 -0.041 0.000 0.621 10 G HN 0.515 nan 8.290 nan 0.000 0.524 11 L N 0.882 122.071 121.223 -0.057 0.000 2.439 11 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 11 L C 0.644 177.458 176.870 -0.093 0.000 1.179 11 L CA -0.570 54.236 54.840 -0.057 0.000 0.828 11 L CB 1.280 43.309 42.059 -0.049 0.000 1.106 11 L HN -0.030 nan 8.230 nan 0.000 0.467 12 V N 2.339 122.208 119.914 -0.075 0.000 2.347 12 V HA 0.556 4.676 4.120 -0.000 0.000 0.280 12 V C 0.262 176.319 176.094 -0.063 0.000 1.021 12 V CA -0.474 61.762 62.300 -0.106 0.000 0.847 12 V CB 1.276 33.081 31.823 -0.031 0.000 0.990 12 V HN 0.852 nan 8.190 nan 0.000 0.444 13 A N 4.972 127.745 122.820 -0.079 0.000 2.330 13 A HA 0.851 5.171 4.320 -0.000 0.000 0.327 13 A C -0.708 176.870 177.584 -0.009 0.000 1.155 13 A CA -0.556 51.459 52.037 -0.037 0.000 0.803 13 A CB 1.597 20.574 19.000 -0.039 0.000 1.208 13 A HN 0.604 nan 8.150 nan 0.000 0.477 14 V N 3.470 123.390 119.914 0.010 0.000 2.398 14 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 14 V C -0.401 175.708 176.094 0.025 0.000 1.026 14 V CA -0.067 62.250 62.300 0.027 0.000 0.868 14 V CB 1.070 32.907 31.823 0.023 0.000 0.982 14 V HN 0.697 nan 8.190 nan 0.000 0.443 15 I N 4.744 125.337 120.570 0.038 0.000 2.448 15 I HA 0.293 4.463 4.170 -0.000 0.000 0.281 15 I C 0.557 176.702 176.117 0.048 0.000 1.027 15 I CA -0.357 60.968 61.300 0.041 0.000 1.111 15 I CB 2.054 40.082 38.000 0.046 0.000 1.236 15 I HN 0.691 nan 8.210 nan 0.000 0.452 16 T N 1.600 116.175 114.554 0.035 0.000 2.899 16 T HA 0.436 4.785 4.350 -0.000 0.000 0.295 16 T C 1.187 175.906 174.700 0.032 0.000 1.033 16 T CA 0.369 62.490 62.100 0.035 0.000 1.084 16 T CB 1.494 70.373 68.868 0.019 0.000 0.979 16 T HN 1.040 nan 8.240 nan 0.000 0.532 17 G N 1.295 110.118 108.800 0.039 0.000 2.179 17 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.257 17 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.257 17 G C 0.925 175.838 174.900 0.021 0.000 1.010 17 G CA 0.256 45.369 45.100 0.021 0.000 0.736 17 G HN 1.469 nan 8.290 nan 0.000 0.513 18 G N -0.400 108.432 108.800 0.054 0.000 2.744 18 G HA2 0.370 4.330 3.960 -0.000 0.000 0.211 18 G HA3 0.370 4.330 3.960 -0.000 0.000 0.211 18 G C 1.563 176.479 174.900 0.026 0.000 1.143 18 G CA 1.571 46.701 45.100 0.049 0.000 0.788 18 G HN 1.465 nan 8.290 nan 0.000 0.534 19 A N -0.692 122.135 122.820 0.010 0.000 2.169 19 A HA 0.542 4.862 4.320 -0.000 0.000 0.212 19 A C 1.182 178.734 177.584 -0.052 0.000 1.153 19 A CA 0.965 52.968 52.037 -0.057 0.000 0.756 19 A CB 0.092 19.024 19.000 -0.114 0.000 0.813 19 A HN 0.366 nan 8.150 nan 0.000 0.471 20 S N -3.773 111.907 115.700 -0.034 0.000 2.625 20 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 20 S C 0.568 175.143 174.600 -0.042 0.000 1.161 20 S CA 0.462 58.640 58.200 -0.037 0.000 0.820 20 S CB 0.767 63.944 63.200 -0.037 0.000 1.137 20 S HN 1.921 nan 8.310 nan 0.000 0.470 21 G N 2.058 110.834 108.800 -0.040 0.000 2.611 21 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.301 21 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.301 21 G C 0.836 175.686 174.900 -0.083 0.000 1.233 21 G CA 0.585 45.651 45.100 -0.056 0.000 0.993 21 G HN 0.991 nan 8.290 nan 0.000 0.553 22 L N 1.350 122.459 121.223 -0.191 0.000 2.093 22 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 22 L C 3.254 180.022 176.870 -0.169 0.000 1.085 22 L CA 1.800 56.440 54.840 -0.334 0.000 0.755 22 L CB -1.004 40.529 42.059 -0.876 0.000 0.904 22 L HN 0.709 nan 8.230 nan 0.000 0.435 23 G N 0.213 108.943 108.800 -0.118 0.000 2.394 23 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 23 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 23 G C 1.579 176.486 174.900 0.012 0.000 1.165 23 G CA 0.436 45.525 45.100 -0.018 0.000 0.784 23 G HN 0.203 nan 8.290 nan 0.000 0.535 24 L N 1.075 122.294 121.223 -0.006 0.000 2.046 24 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 24 L C 2.811 179.694 176.870 0.022 0.000 1.077 24 L CA 2.484 57.327 54.840 0.005 0.000 0.747 24 L CB -0.794 41.259 42.059 -0.011 0.000 0.896 24 L HN 0.211 nan 8.230 nan 0.000 0.432 25 S N -1.569 114.149 115.700 0.029 0.000 2.382 25 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 25 S C 1.898 176.546 174.600 0.080 0.000 1.027 25 S CA 1.823 60.058 58.200 0.058 0.000 0.991 25 S CB -0.480 62.765 63.200 0.075 0.000 0.823 25 S HN 0.686 nan 8.310 nan 0.000 0.469 26 T N 2.012 116.629 114.554 0.105 0.000 2.746 26 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 26 T C 2.071 176.802 174.700 0.052 0.000 1.039 26 T CA 1.370 63.533 62.100 0.105 0.000 1.142 26 T CB -0.732 68.228 68.868 0.153 0.000 0.866 26 T HN 0.537 nan 8.240 nan 0.000 0.444 27 A N 1.824 124.669 122.820 0.042 0.000 1.877 27 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 27 A C 2.260 179.853 177.584 0.015 0.000 1.186 27 A CA 1.702 53.752 52.037 0.022 0.000 0.620 27 A CB -0.483 18.532 19.000 0.025 0.000 0.822 27 A HN 0.471 nan 8.150 nan 0.000 0.443 28 K N -0.857 119.556 120.400 0.022 0.000 2.032 28 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 28 K C 2.421 179.032 176.600 0.019 0.000 1.048 28 K CA 1.734 58.032 56.287 0.019 0.000 0.927 28 K CB -0.205 32.308 32.500 0.023 0.000 0.712 28 K HN 0.494 nan 8.250 nan 0.000 0.441 29 R N 1.165 121.682 120.500 0.029 0.000 2.066 29 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 29 R C 2.254 178.559 176.300 0.008 0.000 1.131 29 R CA 1.065 57.181 56.100 0.027 0.000 0.955 29 R CB -0.159 30.169 30.300 0.046 0.000 0.851 29 R HN 0.124 nan 8.270 nan 0.000 0.432 30 L N 0.292 121.514 121.223 -0.003 0.000 2.056 30 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 30 L C 2.442 179.293 176.870 -0.032 0.000 1.078 30 L CA 0.865 55.691 54.840 -0.023 0.000 0.749 30 L CB -0.349 41.692 42.059 -0.030 0.000 0.901 30 L HN 0.092 nan 8.230 nan 0.000 0.433 31 V N 0.357 120.253 119.914 -0.030 0.000 2.407 31 V HA -0.200 3.919 4.120 -0.000 0.000 0.248 31 V C 2.594 178.675 176.094 -0.021 0.000 1.055 31 V CA 1.920 64.198 62.300 -0.036 0.000 1.049 31 V CB -1.190 30.616 31.823 -0.028 0.000 0.662 31 V HN 0.581 nan 8.190 nan 0.000 0.455 32 G N -1.094 107.701 108.800 -0.008 0.000 2.470 32 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 32 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 32 G C 1.334 176.231 174.900 -0.004 0.000 1.121 32 G CA 0.287 45.386 45.100 -0.002 0.000 0.766 32 G HN 0.520 nan 8.290 nan 0.000 0.553 33 Q N -0.244 119.550 119.800 -0.010 0.000 2.280 33 Q HA 0.218 4.558 4.340 -0.000 0.000 0.201 33 Q C 1.582 177.569 176.000 -0.022 0.000 0.890 33 Q CA 0.552 56.348 55.803 -0.012 0.000 0.947 33 Q CB 0.858 29.588 28.738 -0.014 0.000 1.081 33 Q HN 0.536 nan 8.270 nan 0.000 0.502 34 G N 0.434 109.217 108.800 -0.028 0.000 2.179 34 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 34 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 34 G C 0.341 175.207 174.900 -0.057 0.000 0.990 34 G CA 0.014 45.093 45.100 -0.035 0.000 0.646 34 G HN 0.548 nan 8.290 nan 0.000 0.517 35 A N -0.048 122.730 122.820 -0.070 0.000 2.246 35 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 35 A C 0.740 178.225 177.584 -0.165 0.000 1.103 35 A CA 0.811 52.785 52.037 -0.105 0.000 0.844 35 A CB 0.514 19.460 19.000 -0.090 0.000 1.136 35 A HN 1.551 nan 8.150 nan 0.000 0.500 36 T N -1.576 112.820 114.554 -0.264 0.000 2.859 36 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 36 T C -0.361 174.124 174.700 -0.359 0.000 1.005 36 T CA 0.009 61.822 62.100 -0.479 0.000 1.025 36 T CB 1.519 69.756 68.868 -1.052 0.000 0.977 36 T HN 1.558 nan 8.240 nan 0.000 0.458 37 A N 2.073 124.729 122.820 -0.274 0.000 2.393 37 A HA 0.732 5.052 4.320 -0.000 0.000 0.306 37 A C -0.783 176.811 177.584 0.015 0.000 1.050 37 A CA -0.846 51.131 52.037 -0.100 0.000 0.724 37 A CB 1.668 20.646 19.000 -0.037 0.000 1.248 37 A HN 0.822 nan 8.150 nan 0.000 0.424 38 V N 3.467 123.427 119.914 0.078 0.000 2.384 38 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 38 V C -0.226 175.943 176.094 0.125 0.000 1.020 38 V CA -0.326 62.069 62.300 0.158 0.000 0.850 38 V CB 1.224 33.152 31.823 0.175 0.000 0.987 38 V HN 0.748 nan 8.190 nan 0.000 0.436 39 L N 5.892 127.218 121.223 0.172 0.000 2.313 39 L HA 0.486 4.826 4.340 -0.000 0.000 0.282 39 L C -0.284 176.717 176.870 0.218 0.000 1.092 39 L CA -0.123 54.837 54.840 0.201 0.000 0.831 39 L CB 0.917 43.129 42.059 0.257 0.000 1.159 39 L HN 0.493 nan 8.230 nan 0.000 0.442 40 L N 4.484 125.790 121.223 0.138 0.000 2.280 40 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 40 L C -0.877 176.076 176.870 0.138 0.000 1.023 40 L CA 0.100 54.984 54.840 0.073 0.000 0.819 40 L CB 1.013 43.086 42.059 0.024 0.000 1.212 40 L HN 0.646 nan 8.230 nan 0.000 0.420 41 D N 2.347 122.883 120.400 0.226 0.000 2.665 41 D HA 0.276 4.916 4.640 -0.000 0.000 0.287 41 D C -1.048 175.409 176.300 0.260 0.000 1.266 41 D CA -0.228 53.927 54.000 0.257 0.000 0.830 41 D CB 2.536 43.512 40.800 0.293 0.000 1.356 41 D HN 0.300 nan 8.370 nan 0.000 0.437 42 V N -0.641 119.386 119.914 0.189 0.000 3.133 42 V HA 0.386 4.505 4.120 -0.000 0.000 0.305 42 V C -1.862 174.382 176.094 0.250 0.000 1.084 42 V CA -0.867 61.522 62.300 0.149 0.000 1.089 42 V CB 0.824 32.697 31.823 0.084 0.000 1.073 42 V HN 0.466 nan 8.190 nan 0.000 0.477 43 P HA -0.084 nan 4.420 nan 0.000 0.220 43 P C 1.405 178.792 177.300 0.145 0.000 1.148 43 P CA 1.601 64.831 63.100 0.215 0.000 0.803 43 P CB -0.112 31.655 31.700 0.111 0.000 0.782 44 N N -0.221 118.532 118.700 0.087 0.000 2.550 44 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 44 N C 0.409 175.929 175.510 0.016 0.000 1.110 44 N CA 0.006 53.082 53.050 0.043 0.000 0.912 44 N CB 0.113 38.618 38.487 0.030 0.000 0.968 44 N HN 0.155 nan 8.380 nan 0.000 0.448 45 S N -0.259 115.451 115.700 0.016 0.000 2.681 45 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 45 S C 0.557 175.063 174.600 -0.156 0.000 1.209 45 S CA -0.630 57.537 58.200 -0.055 0.000 0.988 45 S CB 1.196 64.371 63.200 -0.043 0.000 1.006 45 S HN 0.074 nan 8.310 nan 0.000 0.558 46 E N 0.523 120.618 120.200 -0.175 0.000 2.320 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.189 46 E C 1.633 178.007 176.600 -0.377 0.000 1.100 46 E CA 0.188 56.460 56.400 -0.215 0.000 1.009 46 E CB -0.644 28.977 29.700 -0.132 0.000 1.145 46 E HN 0.857 nan 8.360 nan 0.000 0.454 47 G N 1.711 110.074 108.800 -0.729 0.000 2.476 47 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 47 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 47 G C 1.558 175.919 174.900 -0.898 0.000 1.164 47 G CA 0.996 45.384 45.100 -1.187 0.000 0.768 47 G HN 0.317 nan 8.290 nan 0.000 0.560 48 E N 0.353 120.057 120.200 -0.826 0.000 2.051 48 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 48 E C 2.807 179.330 176.600 -0.129 0.000 0.991 48 E CA 2.089 58.354 56.400 -0.226 0.000 0.799 48 E CB -0.415 29.265 29.700 -0.033 0.000 0.748 48 E HN 0.496 nan 8.360 nan 0.000 0.449 49 T N -1.268 113.197 114.554 -0.148 0.000 2.821 49 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 49 T C 1.581 176.238 174.700 -0.072 0.000 1.046 49 T CA 1.080 63.130 62.100 -0.083 0.000 1.139 49 T CB -0.259 68.565 68.868 -0.072 0.000 0.871 49 T HN 0.055 nan 8.240 nan 0.000 0.454 50 E N 1.712 121.848 120.200 -0.107 0.000 2.150 50 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 50 E C 2.571 179.152 176.600 -0.032 0.000 0.985 50 E CA 1.165 57.526 56.400 -0.066 0.000 0.814 50 E CB -0.604 29.046 29.700 -0.082 0.000 0.752 50 E HN 0.717 nan 8.360 nan 0.000 0.466 51 A N 1.492 124.298 122.820 -0.023 0.000 1.929 51 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 51 A C 2.143 179.753 177.584 0.042 0.000 1.176 51 A CA 1.483 53.546 52.037 0.042 0.000 0.628 51 A CB -0.282 18.785 19.000 0.112 0.000 0.816 51 A HN 0.107 nan 8.150 nan 0.000 0.444 52 K N 0.025 120.439 120.400 0.023 0.000 2.057 52 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 52 K C 1.916 178.526 176.600 0.018 0.000 1.050 52 K CA 1.531 57.834 56.287 0.026 0.000 0.935 52 K CB -0.159 32.350 32.500 0.015 0.000 0.715 52 K HN 0.400 nan 8.250 nan 0.000 0.439 53 K N 0.486 120.889 120.400 0.004 0.000 2.152 53 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 53 K C 1.838 178.444 176.600 0.010 0.000 1.048 53 K CA 1.118 57.407 56.287 0.003 0.000 0.933 53 K CB -0.027 32.470 32.500 -0.006 0.000 0.721 53 K HN 0.175 nan 8.250 nan 0.000 0.447 54 L N -0.169 121.063 121.223 0.015 0.000 2.599 54 L HA 0.044 4.384 4.340 -0.000 0.000 0.230 54 L C 0.915 177.800 176.870 0.025 0.000 1.141 54 L CA 0.080 54.931 54.840 0.018 0.000 0.877 54 L CB -0.221 41.850 42.059 0.019 0.000 1.009 54 L HN 0.424 nan 8.230 nan 0.000 0.447 55 G N -0.728 108.091 108.800 0.033 0.000 2.587 55 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 55 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 55 G C 0.608 175.547 174.900 0.064 0.000 1.327 55 G CA -0.403 44.721 45.100 0.041 0.000 0.898 55 G HN 0.172 nan 8.290 nan 0.000 0.551 56 G N -0.588 108.255 108.800 0.071 0.000 2.484 56 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 56 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 56 G C 1.160 176.167 174.900 0.178 0.000 1.130 56 G CA 1.387 46.553 45.100 0.110 0.000 0.784 56 G HN 0.636 nan 8.290 nan 0.000 0.543 57 N N -0.461 118.302 118.700 0.105 0.000 2.370 57 N HA 0.073 4.813 4.740 -0.000 0.000 0.198 57 N C -0.602 174.907 175.510 -0.002 0.000 1.156 57 N CA 0.003 53.070 53.050 0.029 0.000 0.839 57 N CB 0.174 38.623 38.487 -0.064 0.000 0.989 57 N HN 0.190 nan 8.380 nan 0.000 0.468 58 C N 1.326 120.692 119.300 0.110 0.000 2.397 58 C HA 0.688 5.148 4.460 -0.000 0.000 0.325 58 C C -0.382 174.727 174.990 0.198 0.000 1.201 58 C CA -1.001 58.087 59.018 0.116 0.000 1.377 58 C CB -0.797 26.980 27.740 0.062 0.000 2.038 58 C HN 0.341 nan 8.230 nan 0.000 0.457 59 I N 2.220 122.944 120.570 0.257 0.000 2.892 59 I HA 0.759 4.929 4.170 -0.000 0.000 0.306 59 I C -1.260 175.012 176.117 0.258 0.000 1.078 59 I CA -0.724 60.715 61.300 0.231 0.000 1.032 59 I CB 1.886 40.001 38.000 0.191 0.000 1.229 59 I HN 0.531 nan 8.210 nan 0.000 0.435 60 F N 3.790 123.773 119.950 0.055 0.000 2.436 60 F HA 0.805 5.331 4.527 -0.000 0.000 0.340 60 F C -0.445 175.371 175.800 0.028 0.000 1.113 60 F CA -1.183 56.839 58.000 0.037 0.000 1.022 60 F CB 1.517 40.531 39.000 0.025 0.000 1.128 60 F HN 0.667 nan 8.300 nan 0.000 0.466 61 A N 8.394 130.962 122.820 -0.420 0.000 2.360 61 A HA 0.570 4.890 4.320 -0.000 0.000 0.309 61 A C -2.847 174.270 177.584 -0.778 0.000 1.311 61 A CA -1.686 50.050 52.037 -0.501 0.000 0.805 61 A CB -0.032 18.850 19.000 -0.197 0.000 1.144 61 A HN 0.494 nan 8.150 nan 0.000 0.486 62 P HA 0.388 nan 4.420 nan 0.000 0.271 62 P C -0.380 176.757 177.300 -0.272 0.000 1.233 62 P CA 0.439 63.134 63.100 -0.676 0.000 0.764 62 P CB 1.212 32.653 31.700 -0.432 0.000 0.825 63 A N 3.335 126.071 122.820 -0.139 0.000 2.577 63 A HA 0.415 4.734 4.320 -0.000 0.000 0.297 63 A C -1.047 176.525 177.584 -0.020 0.000 1.060 63 A CA -0.696 51.297 52.037 -0.074 0.000 0.697 63 A CB 1.193 20.149 19.000 -0.074 0.000 1.281 63 A HN 0.510 nan 8.150 nan 0.000 0.402 64 N N 1.625 120.319 118.700 -0.010 0.000 2.426 64 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 64 N C 1.149 176.659 175.510 0.001 0.000 1.019 64 N CA 0.242 53.296 53.050 0.005 0.000 0.941 64 N CB 1.832 40.323 38.487 0.007 0.000 1.123 64 N HN 0.959 nan 8.380 nan 0.000 0.486 65 V N 1.365 121.283 119.914 0.006 0.000 3.241 65 V HA -0.074 4.046 4.120 -0.000 0.000 0.269 65 V C 1.748 177.846 176.094 0.007 0.000 1.151 65 V CA 1.769 64.070 62.300 0.002 0.000 1.158 65 V CB -1.501 30.325 31.823 0.005 0.000 0.764 65 V HN 0.782 nan 8.190 nan 0.000 0.508 66 T N -2.759 111.801 114.554 0.010 0.000 3.129 66 T HA 0.121 4.470 4.350 -0.000 0.000 0.251 66 T C 0.976 175.683 174.700 0.012 0.000 1.117 66 T CA 0.720 62.829 62.100 0.015 0.000 1.034 66 T CB -0.141 68.737 68.868 0.016 0.000 0.968 66 T HN 0.543 nan 8.240 nan 0.000 0.526 67 S N 1.767 117.470 115.700 0.004 0.000 2.420 67 S HA 0.209 4.679 4.470 -0.000 0.000 0.313 67 S C 1.254 175.851 174.600 -0.006 0.000 1.079 67 S CA -0.700 57.500 58.200 0.000 0.000 1.104 67 S CB 0.908 64.105 63.200 -0.005 0.000 0.969 67 S HN 0.589 nan 8.310 nan 0.000 0.471 68 E N 4.915 125.114 120.200 -0.003 0.000 2.106 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 68 E C 1.413 178.003 176.600 -0.016 0.000 0.984 68 E CA 0.849 57.243 56.400 -0.010 0.000 0.806 68 E CB -0.163 29.534 29.700 -0.005 0.000 0.750 68 E HN 0.672 nan 8.360 nan 0.000 0.458 69 K N 1.086 121.478 120.400 -0.014 0.000 2.009 69 K HA -0.180 4.139 4.320 -0.000 0.000 0.210 69 K C 2.210 178.795 176.600 -0.026 0.000 1.049 69 K CA 2.075 58.351 56.287 -0.018 0.000 0.929 69 K CB -0.126 32.365 32.500 -0.015 0.000 0.714 69 K HN 0.227 nan 8.250 nan 0.000 0.440 70 E N 0.370 120.554 120.200 -0.027 0.000 2.106 70 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 70 E C 2.076 178.650 176.600 -0.044 0.000 0.984 70 E CA 0.939 57.316 56.400 -0.038 0.000 0.806 70 E CB 0.059 29.737 29.700 -0.037 0.000 0.750 70 E HN 0.043 nan 8.360 nan 0.000 0.458 71 V N 1.230 121.123 119.914 -0.035 0.000 2.307 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 71 V C 2.443 178.513 176.094 -0.040 0.000 1.045 71 V CA 1.951 64.229 62.300 -0.038 0.000 1.024 71 V CB -0.421 31.381 31.823 -0.034 0.000 0.651 71 V HN 0.204 nan 8.190 nan 0.000 0.449 72 Q N 0.923 120.701 119.800 -0.037 0.000 2.124 72 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 72 Q C 2.046 178.023 176.000 -0.037 0.000 0.977 72 Q CA 2.246 58.028 55.803 -0.036 0.000 0.850 72 Q CB -0.617 28.102 28.738 -0.031 0.000 0.901 72 Q HN 0.573 nan 8.270 nan 0.000 0.429 73 A N 0.262 123.058 122.820 -0.041 0.000 1.933 73 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 73 A C 2.292 179.843 177.584 -0.055 0.000 1.175 73 A CA 1.833 53.842 52.037 -0.047 0.000 0.628 73 A CB -1.108 17.861 19.000 -0.051 0.000 0.814 73 A HN 0.547 nan 8.150 nan 0.000 0.444 74 A N -0.293 122.492 122.820 -0.060 0.000 1.930 74 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 74 A C 2.129 179.690 177.584 -0.039 0.000 1.175 74 A CA 1.325 53.324 52.037 -0.064 0.000 0.627 74 A CB -0.516 18.439 19.000 -0.074 0.000 0.815 74 A HN 0.469 nan 8.150 nan 0.000 0.443 75 L N -0.963 120.242 121.223 -0.031 0.000 2.093 75 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 75 L C 2.707 179.567 176.870 -0.017 0.000 1.085 75 L CA 1.673 56.503 54.840 -0.017 0.000 0.755 75 L CB -0.971 41.074 42.059 -0.023 0.000 0.904 75 L HN 0.296 nan 8.230 nan 0.000 0.435 76 T N 0.341 114.878 114.554 -0.028 0.000 2.821 76 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 76 T C 1.838 176.515 174.700 -0.039 0.000 1.046 76 T CA 1.114 63.196 62.100 -0.030 0.000 1.139 76 T CB -0.180 68.668 68.868 -0.033 0.000 0.871 76 T HN 0.106 nan 8.240 nan 0.000 0.454 77 L N 1.700 122.893 121.223 -0.049 0.000 2.012 77 L HA 0.034 4.373 4.340 -0.000 0.000 0.210 77 L C 2.581 179.409 176.870 -0.071 0.000 1.073 77 L CA 2.002 56.800 54.840 -0.070 0.000 0.748 77 L CB -1.204 40.809 42.059 -0.077 0.000 0.891 77 L HN 0.215 nan 8.230 nan 0.000 0.431 78 A N -0.567 122.243 122.820 -0.016 0.000 1.883 78 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 78 A C 2.497 180.116 177.584 0.060 0.000 1.186 78 A CA 2.141 54.215 52.037 0.062 0.000 0.624 78 A CB -0.706 18.358 19.000 0.107 0.000 0.822 78 A HN 0.508 nan 8.150 nan 0.000 0.444 79 K N -0.386 120.030 120.400 0.028 0.000 2.057 79 K HA -0.168 4.151 4.320 -0.000 0.000 0.206 79 K C 1.940 178.536 176.600 -0.006 0.000 1.050 79 K CA 1.673 57.976 56.287 0.026 0.000 0.935 79 K CB -0.152 32.353 32.500 0.009 0.000 0.715 79 K HN 0.662 nan 8.250 nan 0.000 0.439 80 E N 0.271 120.445 120.200 -0.044 0.000 2.046 80 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 80 E C 2.005 178.533 176.600 -0.120 0.000 0.982 80 E CA 1.075 57.435 56.400 -0.066 0.000 0.800 80 E CB 0.031 29.689 29.700 -0.071 0.000 0.756 80 E HN 0.126 nan 8.360 nan 0.000 0.449 81 K N 0.333 120.596 120.400 -0.228 0.000 2.057 81 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 81 K C 1.126 177.423 176.600 -0.505 0.000 1.049 81 K CA 1.430 57.430 56.287 -0.479 0.000 0.931 81 K CB -0.027 31.966 32.500 -0.845 0.000 0.714 81 K HN 0.026 nan 8.250 nan 0.000 0.440 82 F N -1.590 118.357 119.950 -0.005 0.000 2.682 82 F HA 0.373 4.900 4.527 -0.000 0.000 0.308 82 F C 1.457 177.254 175.800 -0.004 0.000 1.093 82 F CA 0.074 58.072 58.000 -0.003 0.000 1.244 82 F CB 1.198 40.197 39.000 -0.001 0.000 1.052 82 F HN 0.289 nan 8.300 nan 0.000 0.573 83 G N 1.150 110.020 108.800 0.116 0.000 2.279 83 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 83 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 83 G C 0.479 175.413 174.900 0.057 0.000 1.015 83 G CA 0.054 45.196 45.100 0.069 0.000 0.621 83 G HN 0.543 nan 8.290 nan 0.000 0.506 84 R N -1.122 119.426 120.500 0.080 0.000 2.780 84 R HA 0.713 5.053 4.340 -0.000 0.000 0.280 84 R C -1.874 174.461 176.300 0.058 0.000 1.016 84 R CA -1.064 55.066 56.100 0.050 0.000 0.854 84 R CB 0.413 30.734 30.300 0.034 0.000 1.293 84 R HN 0.396 nan 8.270 nan 0.000 0.483 85 I N 1.092 121.681 120.570 0.032 0.000 2.466 85 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 85 I C -0.376 175.744 176.117 0.006 0.000 1.026 85 I CA -0.702 60.612 61.300 0.024 0.000 1.078 85 I CB 2.251 40.262 38.000 0.018 0.000 1.249 85 I HN 0.694 nan 8.210 nan 0.000 0.429 86 D N 4.069 124.467 120.400 -0.003 0.000 2.422 86 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 86 D C 0.070 176.360 176.300 -0.017 0.000 1.047 86 D CA 0.976 54.969 54.000 -0.011 0.000 0.885 86 D CB 1.599 42.388 40.800 -0.018 0.000 1.035 86 D HN 0.139 nan 8.370 nan 0.000 0.502 87 V N 0.804 120.707 119.914 -0.019 0.000 2.760 87 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 87 V C -0.854 175.231 176.094 -0.015 0.000 1.077 87 V CA -0.990 61.297 62.300 -0.022 0.000 0.910 87 V CB 2.102 33.908 31.823 -0.028 0.000 1.008 87 V HN 0.106 nan 8.190 nan 0.000 0.424 88 A N 3.714 126.525 122.820 -0.016 0.000 2.355 88 A HA 0.933 5.253 4.320 -0.000 0.000 0.317 88 A C -1.182 176.400 177.584 -0.003 0.000 1.094 88 A CA -0.605 51.427 52.037 -0.010 0.000 0.764 88 A CB 1.915 20.904 19.000 -0.018 0.000 1.230 88 A HN 0.785 nan 8.150 nan 0.000 0.448 89 V N 3.302 123.223 119.914 0.011 0.000 2.443 89 V HA 0.297 4.416 4.120 -0.000 0.000 0.293 89 V C -0.603 175.512 176.094 0.036 0.000 1.021 89 V CA -1.001 61.318 62.300 0.031 0.000 0.848 89 V CB 1.631 33.486 31.823 0.053 0.000 0.998 89 V HN 0.850 nan 8.190 nan 0.000 0.424 90 N N 3.068 121.788 118.700 0.033 0.000 2.439 90 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 90 N C 0.250 175.775 175.510 0.026 0.000 1.088 90 N CA -0.123 52.941 53.050 0.023 0.000 0.940 90 N CB 1.530 40.024 38.487 0.011 0.000 1.180 90 N HN 0.711 nan 8.380 nan 0.000 0.505 91 C N 0.447 119.753 119.300 0.011 0.000 3.230 91 C HA 0.290 4.749 4.460 -0.000 0.000 0.300 91 C C 1.433 176.405 174.990 -0.031 0.000 1.292 91 C CA -0.497 58.502 59.018 -0.032 0.000 1.707 91 C CB -0.723 26.976 27.740 -0.069 0.000 2.181 91 C HN 0.717 nan 8.230 nan 0.000 0.655 92 A N 1.138 123.954 122.820 -0.007 0.000 2.567 92 A HA 0.491 4.811 4.320 -0.000 0.000 0.240 92 A C 0.571 178.154 177.584 -0.001 0.000 1.053 92 A CA 1.369 53.407 52.037 0.001 0.000 0.755 92 A CB -0.411 18.596 19.000 0.011 0.000 0.978 92 A HN 0.786 nan 8.150 nan 0.000 0.507 93 G N 0.695 109.500 108.800 0.008 0.000 2.547 93 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 93 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 93 G C -0.869 174.059 174.900 0.047 0.000 1.471 93 G CA -0.121 44.997 45.100 0.030 0.000 0.798 93 G HN 1.513 nan 8.290 nan 0.000 0.504 94 I N -2.174 118.443 120.570 0.079 0.000 3.145 94 I HA 0.984 5.154 4.170 -0.000 0.000 0.313 94 I C -0.158 176.028 176.117 0.115 0.000 1.122 94 I CA -1.560 59.777 61.300 0.062 0.000 0.987 94 I CB 2.303 40.323 38.000 0.033 0.000 1.236 94 I HN 1.008 nan 8.210 nan 0.000 0.453 95 A N 2.288 125.107 122.820 -0.001 0.000 2.498 95 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 95 A C -0.795 176.739 177.584 -0.084 0.000 1.075 95 A CA -0.480 51.485 52.037 -0.120 0.000 0.714 95 A CB 1.911 20.650 19.000 -0.435 0.000 1.299 95 A HN 1.395 nan 8.150 nan 0.000 0.407 96 V N -2.793 117.081 119.914 -0.067 0.000 3.159 96 V HA 0.979 5.098 4.120 -0.000 0.000 0.308 96 V C -0.281 175.784 176.094 -0.049 0.000 1.190 96 V CA -0.424 61.849 62.300 -0.044 0.000 1.037 96 V CB 1.580 33.400 31.823 -0.005 0.000 1.060 96 V HN 2.143 nan 8.190 nan 0.000 0.437 97 A N 3.189 125.979 122.820 -0.051 0.000 2.545 97 A HA 0.897 5.216 4.320 -0.000 0.000 0.300 97 A C -0.865 176.692 177.584 -0.045 0.000 1.252 97 A CA -0.312 51.703 52.037 -0.037 0.000 0.753 97 A CB 0.115 19.081 19.000 -0.056 0.000 1.144 97 A HN 0.935 nan 8.150 nan 0.000 0.457 98 I N 2.160 122.720 120.570 -0.016 0.000 2.534 98 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 98 I C -0.168 175.987 176.117 0.064 0.000 1.094 98 I CA -0.588 60.660 61.300 -0.086 0.000 1.055 98 I CB 2.332 40.102 38.000 -0.383 0.000 1.225 98 I HN 0.516 nan 8.210 nan 0.000 0.435 99 K N 3.163 123.580 120.400 0.028 0.000 2.414 99 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 99 K C 1.027 177.772 176.600 0.243 0.000 0.993 99 K CA -0.008 56.342 56.287 0.104 0.000 0.964 99 K CB 0.671 33.181 32.500 0.017 0.000 0.925 99 K HN 0.567 nan 8.250 nan 0.000 0.487 100 T N 1.106 115.812 114.554 0.254 0.000 2.635 100 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 100 T C -0.078 174.804 174.700 0.303 0.000 1.040 100 T CA 1.558 63.807 62.100 0.249 0.000 1.156 100 T CB -0.206 68.751 68.868 0.148 0.000 0.863 100 T HN 0.533 nan 8.240 nan 0.000 0.430 101 Y N 0.666 121.039 120.300 0.122 0.000 2.470 101 Y HA 0.484 5.033 4.550 -0.000 0.000 0.341 101 Y C -1.350 174.650 175.900 0.168 0.000 1.021 101 Y CA -1.907 56.264 58.100 0.118 0.000 1.025 101 Y CB 1.341 39.846 38.460 0.074 0.000 1.266 101 Y HN 0.083 nan 8.280 nan 0.000 0.448 102 H N 4.986 123.651 119.070 -0.676 0.000 2.792 102 H HA 0.300 4.856 4.556 -0.000 0.000 0.298 102 H C 0.619 175.497 175.328 -0.752 0.000 1.042 102 H CA -0.227 55.518 56.048 -0.507 0.000 1.300 102 H CB 1.121 30.737 29.762 -0.243 0.000 1.431 102 H HN 0.960 nan 8.280 nan 0.000 0.496 103 E N 3.859 123.666 120.200 -0.655 0.000 2.077 103 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 103 E C 1.527 177.871 176.600 -0.426 0.000 0.989 103 E CA 0.947 57.060 56.400 -0.479 0.000 0.800 103 E CB 0.291 29.947 29.700 -0.074 0.000 0.746 103 E HN 0.628 nan 8.360 nan 0.000 0.452 104 K N 0.522 120.583 120.400 -0.566 0.000 2.097 104 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 104 K C 1.657 178.033 176.600 -0.374 0.000 1.049 104 K CA 1.357 57.399 56.287 -0.409 0.000 0.933 104 K CB 0.134 32.427 32.500 -0.345 0.000 0.717 104 K HN -0.060 nan 8.250 nan 0.000 0.442 105 K N 0.049 120.125 120.400 -0.540 0.000 2.358 105 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 105 K C -0.229 176.259 176.600 -0.186 0.000 1.025 105 K CA 0.033 56.166 56.287 -0.257 0.000 1.104 105 K CB 0.138 32.555 32.500 -0.138 0.000 0.855 105 K HN 0.284 nan 8.250 nan 0.000 0.531 106 N N 2.338 120.882 118.700 -0.260 0.000 2.714 106 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 106 N C -1.175 174.315 175.510 -0.034 0.000 1.014 106 N CA 0.173 53.153 53.050 -0.116 0.000 0.735 106 N CB -0.297 38.205 38.487 0.025 0.000 0.924 106 N HN 0.322 nan 8.380 nan 0.000 0.540 107 Q N 0.963 120.675 119.800 -0.146 0.000 2.347 107 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 107 Q C -0.454 175.603 176.000 0.095 0.000 0.980 107 Q CA -0.622 55.184 55.803 0.004 0.000 0.867 107 Q CB 2.257 31.009 28.738 0.024 0.000 1.242 107 Q HN 0.094 nan 8.270 nan 0.000 0.453 108 V N 2.926 122.961 119.914 0.200 0.000 2.439 108 V HA 0.074 4.193 4.120 -0.000 0.000 0.282 108 V C 0.363 176.582 176.094 0.209 0.000 1.039 108 V CA -0.714 61.750 62.300 0.273 0.000 0.913 108 V CB 1.099 33.053 31.823 0.220 0.000 0.983 108 V HN 0.711 nan 8.190 nan 0.000 0.460 109 H N 3.724 122.865 119.070 0.118 0.000 3.094 109 H HA 0.012 4.568 4.556 -0.000 0.000 0.320 109 H C 0.501 175.875 175.328 0.077 0.000 1.000 109 H CA 0.575 56.679 56.048 0.093 0.000 1.413 109 H CB 0.913 30.735 29.762 0.100 0.000 1.405 109 H HN 0.894 nan 8.280 nan 0.000 0.586 110 T N 2.329 117.043 114.554 0.267 0.000 2.898 110 T HA 0.050 4.399 4.350 -0.000 0.000 0.301 110 T C 1.639 176.515 174.700 0.293 0.000 1.049 110 T CA -0.775 61.455 62.100 0.215 0.000 1.095 110 T CB 0.987 69.927 68.868 0.121 0.000 0.976 110 T HN 0.483 nan 8.240 nan 0.000 0.539 111 L N 1.429 122.750 121.223 0.163 0.000 2.056 111 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 111 L C 2.433 179.419 176.870 0.195 0.000 1.078 111 L CA 1.812 56.733 54.840 0.135 0.000 0.749 111 L CB -1.106 40.991 42.059 0.062 0.000 0.901 111 L HN 0.806 nan 8.230 nan 0.000 0.433 112 E N -0.146 120.145 120.200 0.151 0.000 2.085 112 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 112 E C 1.936 178.634 176.600 0.163 0.000 0.994 112 E CA 1.524 58.003 56.400 0.132 0.000 0.801 112 E CB -0.427 29.325 29.700 0.087 0.000 0.743 112 E HN 0.503 nan 8.360 nan 0.000 0.453 113 D N -0.525 119.997 120.400 0.204 0.000 2.144 113 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 113 D C 1.707 178.209 176.300 0.337 0.000 0.978 113 D CA 0.618 54.744 54.000 0.210 0.000 0.833 113 D CB -0.268 40.601 40.800 0.115 0.000 0.961 113 D HN 0.147 nan 8.370 nan 0.000 0.470 114 F N 1.654 121.773 119.950 0.281 0.000 2.113 114 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 114 F C 2.486 178.325 175.800 0.066 0.000 1.103 114 F CA 1.446 59.521 58.000 0.126 0.000 1.248 114 F CB -0.100 38.848 39.000 -0.086 0.000 0.999 114 F HN -0.135 nan 8.300 nan 0.000 0.475 115 Q N -0.194 119.764 119.800 0.263 0.000 2.135 115 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 115 Q C 2.357 178.378 176.000 0.036 0.000 0.981 115 Q CA 1.848 57.730 55.803 0.131 0.000 0.856 115 Q CB -0.313 28.506 28.738 0.134 0.000 0.902 115 Q HN 0.408 nan 8.270 nan 0.000 0.425 116 R N 0.036 120.567 120.500 0.051 0.000 2.081 116 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 116 R C 2.056 178.351 176.300 -0.009 0.000 1.131 116 R CA 1.298 57.413 56.100 0.026 0.000 0.960 116 R CB -0.071 30.254 30.300 0.041 0.000 0.856 116 R HN 0.100 nan 8.270 nan 0.000 0.436 117 V N 1.209 121.101 119.914 -0.037 0.000 2.427 117 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 117 V C 2.332 178.346 176.094 -0.133 0.000 1.051 117 V CA 1.239 63.499 62.300 -0.066 0.000 1.048 117 V CB -0.357 31.426 31.823 -0.068 0.000 0.666 117 V HN 0.322 nan 8.190 nan 0.000 0.456 118 I N 0.807 121.247 120.570 -0.218 0.000 2.226 118 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 118 I C 2.307 178.371 176.117 -0.090 0.000 1.100 118 I CA 1.509 62.690 61.300 -0.198 0.000 1.374 118 I CB -1.490 36.386 38.000 -0.208 0.000 1.057 118 I HN 0.384 nan 8.210 nan 0.000 0.413 119 N N 0.800 119.470 118.700 -0.049 0.000 2.084 119 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 119 N C 2.050 177.555 175.510 -0.009 0.000 1.030 119 N CA 1.060 54.102 53.050 -0.014 0.000 0.849 119 N CB -0.556 37.934 38.487 0.004 0.000 1.012 119 N HN 0.165 nan 8.380 nan 0.000 0.423 120 V N 1.634 121.540 119.914 -0.013 0.000 2.323 120 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 120 V C 1.751 177.837 176.094 -0.013 0.000 1.041 120 V CA 1.456 63.754 62.300 -0.004 0.000 1.025 120 V CB -0.432 31.393 31.823 0.004 0.000 0.656 120 V HN 0.266 nan 8.190 nan 0.000 0.451 121 N N -0.400 118.278 118.700 -0.037 0.000 2.173 121 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 121 N C 1.454 176.929 175.510 -0.058 0.000 1.025 121 N CA 1.046 54.062 53.050 -0.058 0.000 0.852 121 N CB -0.207 38.214 38.487 -0.110 0.000 0.998 121 N HN 0.357 nan 8.380 nan 0.000 0.427 122 L N 0.407 121.592 121.223 -0.064 0.000 2.185 122 L HA 0.230 4.570 4.340 -0.000 0.000 0.198 122 L C 1.701 178.582 176.870 0.018 0.000 1.079 122 L CA 0.940 55.754 54.840 -0.043 0.000 0.780 122 L CB -0.546 41.462 42.059 -0.084 0.000 0.955 122 L HN -0.051 nan 8.230 nan 0.000 0.462 123 I N 0.326 120.904 120.570 0.014 0.000 2.286 123 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 123 I C 2.497 178.670 176.117 0.093 0.000 1.115 123 I CA 1.450 62.790 61.300 0.066 0.000 1.392 123 I CB -2.146 35.877 38.000 0.039 0.000 1.065 123 I HN 0.427 nan 8.210 nan 0.000 0.418 124 G N 0.354 109.181 108.800 0.045 0.000 2.418 124 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 124 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 124 G C 1.714 176.634 174.900 0.033 0.000 1.158 124 G CA 1.251 46.371 45.100 0.033 0.000 0.771 124 G HN 0.301 nan 8.290 nan 0.000 0.545 125 T N 0.559 115.136 114.554 0.039 0.000 2.746 125 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 125 T C 1.918 176.655 174.700 0.062 0.000 1.039 125 T CA 1.061 63.182 62.100 0.036 0.000 1.142 125 T CB -0.276 68.608 68.868 0.026 0.000 0.866 125 T HN 0.228 nan 8.240 nan 0.000 0.444 126 F N 2.608 122.542 119.950 -0.027 0.000 2.171 126 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 126 F C 2.145 177.935 175.800 -0.016 0.000 1.090 126 F CA 1.011 58.998 58.000 -0.022 0.000 1.293 126 F CB -0.429 38.557 39.000 -0.022 0.000 1.013 126 F HN 0.067 nan 8.300 nan 0.000 0.486 127 N N 0.336 119.035 118.700 -0.002 0.000 2.069 127 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 127 N C 1.806 177.222 175.510 -0.155 0.000 1.031 127 N CA 1.981 54.980 53.050 -0.085 0.000 0.852 127 N CB -0.542 37.950 38.487 0.008 0.000 1.018 127 N HN 0.199 nan 8.380 nan 0.000 0.423 128 V N 1.053 120.903 119.914 -0.105 0.000 2.295 128 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 128 V C 2.317 178.323 176.094 -0.147 0.000 1.049 128 V CA 1.458 63.700 62.300 -0.098 0.000 1.024 128 V CB -0.483 31.310 31.823 -0.051 0.000 0.648 128 V HN 0.329 nan 8.190 nan 0.000 0.447 129 I N 0.639 121.091 120.570 -0.196 0.000 2.163 129 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 129 I C 2.822 178.758 176.117 -0.303 0.000 1.085 129 I CA 2.300 63.466 61.300 -0.223 0.000 1.347 129 I CB -0.541 37.326 38.000 -0.221 0.000 1.044 129 I HN 0.411 nan 8.210 nan 0.000 0.408 130 R N 1.527 121.715 120.500 -0.520 0.000 2.115 130 R HA -0.109 4.230 4.340 -0.000 0.000 0.230 130 R C 2.041 178.203 176.300 -0.229 0.000 1.111 130 R CA 1.303 57.134 56.100 -0.448 0.000 0.976 130 R CB -0.584 29.311 30.300 -0.674 0.000 0.870 130 R HN 0.338 nan 8.270 nan 0.000 0.445 131 L N 0.712 121.820 121.223 -0.192 0.000 2.209 131 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 131 L C 2.443 179.261 176.870 -0.086 0.000 1.094 131 L CA 0.252 55.026 54.840 -0.111 0.000 0.790 131 L CB -0.084 41.922 42.059 -0.089 0.000 0.932 131 L HN 0.070 nan 8.230 nan 0.000 0.447 132 V N -0.154 119.705 119.914 -0.093 0.000 2.871 132 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 132 V C 2.551 178.609 176.094 -0.059 0.000 1.082 132 V CA 1.355 63.618 62.300 -0.062 0.000 1.105 132 V CB 0.200 31.990 31.823 -0.054 0.000 0.713 132 V HN 0.390 nan 8.190 nan 0.000 0.473 133 A N 0.239 123.012 122.820 -0.078 0.000 1.908 133 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 133 A C 2.319 179.877 177.584 -0.044 0.000 1.181 133 A CA 2.023 54.023 52.037 -0.061 0.000 0.627 133 A CB -1.282 17.672 19.000 -0.075 0.000 0.818 133 A HN 0.608 nan 8.150 nan 0.000 0.445 134 G N -0.994 107.778 108.800 -0.046 0.000 2.448 134 G HA2 0.012 3.972 3.960 -0.000 0.000 0.218 134 G HA3 0.012 3.972 3.960 -0.000 0.000 0.218 134 G C 1.431 176.316 174.900 -0.025 0.000 1.135 134 G CA 1.065 46.145 45.100 -0.032 0.000 0.784 134 G HN 0.322 nan 8.290 nan 0.000 0.543 135 V N 1.107 121.004 119.914 -0.027 0.000 2.358 135 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 135 V C 2.856 178.943 176.094 -0.013 0.000 1.047 135 V CA 1.890 64.180 62.300 -0.018 0.000 1.035 135 V CB -0.418 31.395 31.823 -0.016 0.000 0.658 135 V HN 0.360 nan 8.190 nan 0.000 0.452 136 M N 0.513 120.102 119.600 -0.017 0.000 2.213 136 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 136 M C 2.222 178.515 176.300 -0.011 0.000 1.062 136 M CA 1.931 57.223 55.300 -0.013 0.000 1.105 136 M CB -0.838 31.752 32.600 -0.018 0.000 1.385 136 M HN 0.487 nan 8.290 nan 0.000 0.417 137 G N -0.228 108.563 108.800 -0.014 0.000 2.501 137 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 137 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 137 G C 1.353 176.249 174.900 -0.007 0.000 1.114 137 G CA 0.479 45.573 45.100 -0.011 0.000 0.757 137 G HN 0.516 nan 8.290 nan 0.000 0.559 138 Q N 0.060 119.856 119.800 -0.007 0.000 2.432 138 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 138 Q C 0.269 176.268 176.000 -0.001 0.000 0.945 138 Q CA -0.216 55.585 55.803 -0.004 0.000 0.924 138 Q CB 0.156 28.892 28.738 -0.004 0.000 1.016 138 Q HN 0.335 nan 8.270 nan 0.000 0.503 139 N N 2.007 120.707 118.700 -0.001 0.000 2.508 139 N HA -0.017 4.722 4.740 -0.000 0.000 0.264 139 N C -0.405 175.105 175.510 0.001 0.000 1.216 139 N CA 0.164 53.214 53.050 0.001 0.000 0.943 139 N CB 0.642 39.130 38.487 0.000 0.000 1.113 139 N HN 0.195 nan 8.380 nan 0.000 0.447 140 E N 2.112 122.313 120.200 0.002 0.000 2.344 140 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 140 E C -2.150 174.452 176.600 0.002 0.000 1.021 140 E CA -1.401 55.000 56.400 0.002 0.000 0.887 140 E CB 0.443 30.144 29.700 0.003 0.000 0.997 140 E HN 0.246 nan 8.360 nan 0.000 0.429 141 P HA -0.019 nan 4.420 nan 0.000 0.268 141 P C -0.827 176.475 177.300 0.004 0.000 1.205 141 P CA -0.132 62.970 63.100 0.003 0.000 0.771 141 P CB 0.466 32.169 31.700 0.004 0.000 0.858 142 D N 1.221 121.623 120.400 0.004 0.000 2.414 142 D HA -0.022 4.618 4.640 -0.000 0.000 0.259 142 D C 0.944 177.248 176.300 0.006 0.000 1.269 142 D CA -0.089 53.914 54.000 0.004 0.000 1.028 142 D CB 0.054 40.856 40.800 0.003 0.000 1.093 142 D HN 0.358 nan 8.370 nan 0.000 0.545 143 Q N -0.966 118.837 119.800 0.005 0.000 2.364 143 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 143 Q C 1.507 177.512 176.000 0.009 0.000 0.977 143 Q CA 1.309 57.116 55.803 0.005 0.000 0.885 143 Q CB -0.172 28.568 28.738 0.003 0.000 0.941 143 Q HN 0.708 nan 8.270 nan 0.000 0.464 144 G N -1.023 107.785 108.800 0.013 0.000 3.337 144 G HA2 0.338 4.298 3.960 -0.000 0.000 0.246 144 G HA3 0.338 4.298 3.960 -0.000 0.000 0.246 144 G C 0.780 175.694 174.900 0.024 0.000 1.131 144 G CA 0.155 45.268 45.100 0.021 0.000 0.773 144 G HN 0.394 nan 8.290 nan 0.000 0.544 145 G N -0.635 108.175 108.800 0.016 0.000 2.176 145 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 145 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 145 G C 0.336 175.243 174.900 0.011 0.000 0.979 145 G CA 0.397 45.506 45.100 0.014 0.000 0.641 145 G HN 0.756 nan 8.290 nan 0.000 0.530 146 Q N -0.063 119.744 119.800 0.011 0.000 2.288 146 Q HA 0.626 4.965 4.340 -0.000 0.000 0.254 146 Q C 1.384 177.385 176.000 0.002 0.000 0.932 146 Q CA -0.554 55.253 55.803 0.007 0.000 0.902 146 Q CB 0.459 29.201 28.738 0.008 0.000 1.203 146 Q HN 0.447 nan 8.270 nan 0.000 0.415 147 R N 1.891 122.389 120.500 -0.002 0.000 2.316 147 R HA 0.308 4.648 4.340 -0.000 0.000 0.201 147 R C 0.072 176.368 176.300 -0.008 0.000 0.888 147 R CA 0.409 56.507 56.100 -0.004 0.000 1.041 147 R CB 1.296 31.593 30.300 -0.005 0.000 1.115 147 R HN 0.756 nan 8.270 nan 0.000 0.559 148 G N -0.257 108.537 108.800 -0.010 0.000 2.451 148 G HA2 0.389 4.349 3.960 -0.000 0.000 0.292 148 G HA3 0.389 4.349 3.960 -0.000 0.000 0.292 148 G C -1.841 173.048 174.900 -0.018 0.000 1.427 148 G CA -0.553 44.538 45.100 -0.014 0.000 0.792 148 G HN -0.098 nan 8.290 nan 0.000 0.498 149 V N 0.475 120.377 119.914 -0.021 0.000 2.623 149 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 149 V C -0.510 175.569 176.094 -0.025 0.000 1.054 149 V CA -0.512 61.773 62.300 -0.024 0.000 0.882 149 V CB 1.698 33.505 31.823 -0.028 0.000 1.002 149 V HN 0.686 nan 8.190 nan 0.000 0.424 150 I N 5.488 126.043 120.570 -0.025 0.000 2.389 150 I HA 0.540 4.710 4.170 -0.000 0.000 0.288 150 I C -0.806 175.299 176.117 -0.019 0.000 0.999 150 I CA -0.380 60.906 61.300 -0.023 0.000 1.129 150 I CB 1.815 39.800 38.000 -0.025 0.000 1.288 150 I HN 0.448 nan 8.210 nan 0.000 0.444 151 I N 6.557 127.118 120.570 -0.015 0.000 2.406 151 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 151 I C -0.405 175.719 176.117 0.012 0.000 0.999 151 I CA -0.611 60.681 61.300 -0.012 0.000 1.124 151 I CB 1.376 39.355 38.000 -0.034 0.000 1.289 151 I HN 0.533 nan 8.210 nan 0.000 0.441 152 N N 3.487 122.198 118.700 0.019 0.000 2.459 152 N HA 0.507 5.247 4.740 -0.000 0.000 0.288 152 N C -0.841 174.704 175.510 0.057 0.000 1.186 152 N CA -0.576 52.493 53.050 0.030 0.000 0.917 152 N CB 1.952 40.450 38.487 0.017 0.000 1.219 152 N HN 0.402 nan 8.380 nan 0.000 0.525 153 T N 0.339 114.923 114.554 0.050 0.000 2.809 153 T HA 0.599 4.949 4.350 -0.000 0.000 0.296 153 T C 0.491 175.182 174.700 -0.015 0.000 1.015 153 T CA -0.590 61.544 62.100 0.057 0.000 0.954 153 T CB 1.338 70.225 68.868 0.032 0.000 0.950 153 T HN 0.586 nan 8.240 nan 0.000 0.450 154 A N 2.931 125.742 122.820 -0.014 0.000 3.748 154 A HA 0.953 5.273 4.320 -0.000 0.000 0.180 154 A C 0.571 178.108 177.584 -0.078 0.000 1.758 154 A CA -0.360 51.624 52.037 -0.089 0.000 1.736 154 A CB 0.167 19.115 19.000 -0.087 0.000 1.559 154 A HN 0.869 nan 8.150 nan 0.000 0.575 155 S N -3.338 112.328 115.700 -0.057 0.000 2.622 155 S HA 0.269 4.738 4.470 -0.000 0.000 0.275 155 S C 0.365 175.008 174.600 0.072 0.000 1.112 155 S CA 0.134 58.356 58.200 0.037 0.000 0.837 155 S CB 0.633 63.862 63.200 0.048 0.000 1.082 155 S HN 1.870 nan 8.310 nan 0.000 0.456 156 V N 1.699 121.722 119.914 0.181 0.000 2.867 156 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 156 V C 2.238 178.427 176.094 0.159 0.000 1.099 156 V CA 2.108 64.565 62.300 0.261 0.000 1.122 156 V CB -1.549 30.420 31.823 0.244 0.000 0.708 156 V HN 1.188 nan 8.190 nan 0.000 0.490 157 A N 0.431 123.312 122.820 0.102 0.000 2.178 157 A HA 0.259 4.579 4.320 -0.000 0.000 0.218 157 A C 2.350 179.882 177.584 -0.087 0.000 1.157 157 A CA 1.483 53.565 52.037 0.075 0.000 0.689 157 A CB -0.679 18.459 19.000 0.231 0.000 0.787 157 A HN 0.985 nan 8.150 nan 0.000 0.465 158 A N -1.558 121.073 122.820 -0.315 0.000 2.066 158 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 158 A C 1.544 178.753 177.584 -0.625 0.000 1.157 158 A CA 1.258 52.945 52.037 -0.583 0.000 0.670 158 A CB -0.406 18.027 19.000 -0.945 0.000 0.804 158 A HN 0.500 nan 8.150 nan 0.000 0.453 159 F N -1.375 118.593 119.950 0.030 0.000 2.619 159 F HA 0.271 4.798 4.527 -0.000 0.000 0.281 159 F C 0.524 176.348 175.800 0.041 0.000 1.065 159 F CA 0.159 58.178 58.000 0.033 0.000 1.304 159 F CB 0.323 39.343 39.000 0.033 0.000 1.059 159 F HN 0.053 nan 8.300 nan 0.000 0.648 160 E N 0.305 120.632 120.200 0.212 0.000 4.044 160 E HA 0.319 4.669 4.350 -0.000 0.000 0.216 160 E C 0.301 176.968 176.600 0.112 0.000 1.104 160 E CA -0.294 56.194 56.400 0.147 0.000 1.383 160 E CB 0.616 30.401 29.700 0.141 0.000 1.195 160 E HN 0.162 nan 8.360 nan 0.000 0.442 161 G N 1.237 110.091 108.800 0.089 0.000 2.305 161 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.243 161 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.243 161 G C 0.045 174.998 174.900 0.088 0.000 1.288 161 G CA -0.153 45.001 45.100 0.091 0.000 0.901 161 G HN 0.183 nan 8.290 nan 0.000 0.516 162 Q N 0.402 120.254 119.800 0.087 0.000 2.237 162 Q HA 0.299 4.639 4.340 -0.000 0.000 0.219 162 Q C 0.297 176.340 176.000 0.071 0.000 0.999 162 Q CA -0.930 54.917 55.803 0.073 0.000 0.959 162 Q CB 1.485 30.260 28.738 0.062 0.000 1.173 162 Q HN 0.341 nan 8.270 nan 0.000 0.527 163 V N 1.079 121.029 119.914 0.061 0.000 2.644 163 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 163 V C 1.301 177.425 176.094 0.050 0.000 1.053 163 V CA 2.084 64.417 62.300 0.055 0.000 1.186 163 V CB 0.043 31.889 31.823 0.039 0.000 0.895 163 V HN 1.123 nan 8.190 nan 0.000 0.490 164 G N 3.657 112.496 108.800 0.065 0.000 2.217 164 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 164 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 164 G C 0.530 175.491 174.900 0.101 0.000 0.990 164 G CA 0.425 45.565 45.100 0.065 0.000 0.627 164 G HN 0.673 nan 8.290 nan 0.000 0.522 165 Q N -0.047 119.819 119.800 0.111 0.000 2.201 165 Q HA 0.596 4.936 4.340 -0.000 0.000 0.217 165 Q C 2.421 178.527 176.000 0.177 0.000 0.860 165 Q CA 0.430 56.319 55.803 0.143 0.000 0.984 165 Q CB 0.536 29.356 28.738 0.137 0.000 1.095 165 Q HN 0.642 nan 8.270 nan 0.000 0.477 166 A N 1.163 124.098 122.820 0.191 0.000 1.883 166 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 166 A C 2.238 179.948 177.584 0.210 0.000 1.186 166 A CA 1.958 54.114 52.037 0.198 0.000 0.624 166 A CB -0.539 18.578 19.000 0.196 0.000 0.822 166 A HN 0.451 nan 8.150 nan 0.000 0.444 167 A N -1.779 121.168 122.820 0.211 0.000 1.877 167 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 167 A C 2.187 179.694 177.584 -0.128 0.000 1.186 167 A CA 1.712 53.665 52.037 -0.140 0.000 0.620 167 A CB -0.872 18.103 19.000 -0.042 0.000 0.822 167 A HN 0.713 nan 8.150 nan 0.000 0.443 168 Y N 1.266 121.516 120.300 -0.083 0.000 2.145 168 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 168 Y C 2.784 178.629 175.900 -0.092 0.000 1.145 168 Y CA 1.832 59.880 58.100 -0.087 0.000 1.148 168 Y CB -0.346 38.090 38.460 -0.039 0.000 0.981 168 Y HN 0.305 nan 8.280 nan 0.000 0.507 169 S N 0.123 115.839 115.700 0.027 0.000 2.382 169 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 169 S C 2.241 176.762 174.600 -0.131 0.000 1.027 169 S CA 0.926 59.080 58.200 -0.078 0.000 0.991 169 S CB -0.724 62.486 63.200 0.018 0.000 0.823 169 S HN 0.622 nan 8.310 nan 0.000 0.469 170 A N 1.840 124.608 122.820 -0.086 0.000 1.902 170 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 170 A C 2.375 179.852 177.584 -0.177 0.000 1.181 170 A CA 1.968 53.956 52.037 -0.082 0.000 0.623 170 A CB -0.978 18.021 19.000 -0.002 0.000 0.818 170 A HN 0.622 nan 8.150 nan 0.000 0.443 171 S N -0.498 115.044 115.700 -0.264 0.000 2.383 171 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 171 S C 1.775 176.215 174.600 -0.267 0.000 1.026 171 S CA 1.384 59.426 58.200 -0.263 0.000 0.981 171 S CB -0.191 62.842 63.200 -0.279 0.000 0.818 171 S HN 0.414 nan 8.310 nan 0.000 0.472 172 K N 1.217 121.404 120.400 -0.356 0.000 2.243 172 K HA 0.221 4.540 4.320 -0.000 0.000 0.201 172 K C 2.274 178.703 176.600 -0.284 0.000 1.051 172 K CA 1.001 57.079 56.287 -0.349 0.000 0.970 172 K CB -1.180 31.031 32.500 -0.482 0.000 0.755 172 K HN 0.526 nan 8.250 nan 0.000 0.465 173 G N 0.747 109.390 108.800 -0.262 0.000 2.448 173 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 173 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 173 G C 1.596 176.407 174.900 -0.148 0.000 1.135 173 G CA 0.860 45.823 45.100 -0.229 0.000 0.784 173 G HN 0.393 nan 8.290 nan 0.000 0.543 174 G N 1.043 109.763 108.800 -0.134 0.000 2.408 174 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.217 174 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.217 174 G C 1.719 176.569 174.900 -0.084 0.000 1.150 174 G CA 0.639 45.680 45.100 -0.098 0.000 0.776 174 G HN 0.437 nan 8.290 nan 0.000 0.542 175 I N 0.336 120.847 120.570 -0.099 0.000 2.179 175 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 175 I C 2.777 178.867 176.117 -0.045 0.000 1.088 175 I CA 0.445 61.709 61.300 -0.060 0.000 1.357 175 I CB -0.266 37.689 38.000 -0.076 0.000 1.051 175 I HN 0.016 nan 8.210 nan 0.000 0.409 176 V N 1.100 120.967 119.914 -0.078 0.000 2.252 176 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 176 V C 2.608 178.698 176.094 -0.006 0.000 1.056 176 V CA 2.387 64.667 62.300 -0.033 0.000 1.022 176 V CB -1.535 30.239 31.823 -0.082 0.000 0.641 176 V HN 0.599 nan 8.190 nan 0.000 0.445 177 G N 0.371 109.154 108.800 -0.029 0.000 2.442 177 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.219 177 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.219 177 G C 1.443 176.337 174.900 -0.010 0.000 1.141 177 G CA 1.254 46.345 45.100 -0.015 0.000 0.763 177 G HN 0.666 nan 8.290 nan 0.000 0.554 178 M N -0.311 119.281 119.600 -0.014 0.000 2.494 178 M HA 0.327 4.806 4.480 -0.000 0.000 0.232 178 M C 1.735 178.052 176.300 0.027 0.000 1.137 178 M CA 0.778 56.080 55.300 0.003 0.000 1.012 178 M CB -0.129 32.471 32.600 0.000 0.000 1.567 178 M HN -0.103 nan 8.290 nan 0.000 0.486 179 T N 2.006 116.572 114.554 0.021 0.000 2.701 179 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 179 T C 1.671 176.381 174.700 0.017 0.000 1.040 179 T CA 1.562 63.676 62.100 0.024 0.000 1.147 179 T CB -0.173 68.709 68.868 0.023 0.000 0.865 179 T HN 0.412 nan 8.240 nan 0.000 0.426 180 L N 2.594 123.825 121.223 0.013 0.000 1.994 180 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 180 L C -0.771 176.102 176.870 0.006 0.000 1.071 180 L CA 1.864 56.707 54.840 0.004 0.000 0.745 180 L CB -1.227 40.833 42.059 0.002 0.000 0.892 180 L HN 0.132 nan 8.230 nan 0.000 0.431 181 P HA -0.148 nan 4.420 nan 0.000 0.218 181 P C 2.058 179.376 177.300 0.030 0.000 1.149 181 P CA 1.690 64.800 63.100 0.015 0.000 0.817 181 P CB -0.015 31.691 31.700 0.011 0.000 0.785 182 I N -0.048 120.550 120.570 0.047 0.000 2.286 182 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 182 I C 2.597 178.729 176.117 0.026 0.000 1.104 182 I CA 1.175 62.512 61.300 0.061 0.000 1.397 182 I CB -0.844 37.211 38.000 0.091 0.000 1.072 182 I HN -0.105 nan 8.210 nan 0.000 0.417 183 A N 1.129 123.955 122.820 0.010 0.000 1.908 183 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 183 A C 2.395 179.973 177.584 -0.011 0.000 1.181 183 A CA 1.587 53.618 52.037 -0.009 0.000 0.627 183 A CB -0.563 18.423 19.000 -0.023 0.000 0.818 183 A HN 0.321 nan 8.150 nan 0.000 0.445 184 R N -0.546 119.951 120.500 -0.006 0.000 2.075 184 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 184 R C 1.671 177.972 176.300 0.002 0.000 1.126 184 R CA 1.324 57.421 56.100 -0.006 0.000 0.963 184 R CB -0.372 29.927 30.300 -0.003 0.000 0.858 184 R HN 0.452 nan 8.270 nan 0.000 0.435 185 D N 0.729 121.137 120.400 0.012 0.000 2.104 185 D HA -0.143 4.496 4.640 -0.000 0.000 0.194 185 D C 1.607 177.912 176.300 0.008 0.000 0.994 185 D CA 1.241 55.251 54.000 0.017 0.000 0.830 185 D CB 0.018 40.840 40.800 0.036 0.000 0.959 185 D HN 0.202 nan 8.370 nan 0.000 0.452 186 L N 0.082 121.306 121.223 0.003 0.000 2.592 186 L HA 0.243 4.583 4.340 -0.000 0.000 0.227 186 L C 2.170 179.035 176.870 -0.008 0.000 1.127 186 L CA -0.067 54.771 54.840 -0.004 0.000 0.884 186 L CB -0.066 41.988 42.059 -0.009 0.000 1.065 186 L HN -0.082 nan 8.230 nan 0.000 0.457 187 A N 1.591 124.406 122.820 -0.009 0.000 1.908 187 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 187 A C -0.042 177.538 177.584 -0.006 0.000 1.181 187 A CA 1.534 53.563 52.037 -0.012 0.000 0.627 187 A CB -1.574 17.417 19.000 -0.016 0.000 0.818 187 A HN 0.304 nan 8.150 nan 0.000 0.445 188 P HA -0.046 nan 4.420 nan 0.000 0.226 188 P C 0.977 178.277 177.300 -0.000 0.000 1.153 188 P CA 0.940 64.040 63.100 0.000 0.000 0.777 188 P CB -0.227 31.474 31.700 0.001 0.000 0.794 189 I N -6.319 114.249 120.570 -0.003 0.000 3.974 189 I HA 0.557 4.726 4.170 -0.000 0.000 0.334 189 I C 0.753 176.867 176.117 -0.004 0.000 1.437 189 I CA 0.002 61.300 61.300 -0.003 0.000 1.113 189 I CB -0.371 37.626 38.000 -0.005 0.000 1.063 189 I HN -0.050 nan 8.210 nan 0.000 0.400 190 G N 2.603 111.401 108.800 -0.004 0.000 2.182 190 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 190 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 190 G C -0.215 174.680 174.900 -0.008 0.000 1.042 190 G CA 0.072 45.170 45.100 -0.003 0.000 0.775 190 G HN 0.496 nan 8.290 nan 0.000 0.501 191 I N 0.564 121.126 120.570 -0.013 0.000 2.355 191 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 191 I C 0.893 176.997 176.117 -0.021 0.000 0.999 191 I CA -0.864 60.426 61.300 -0.017 0.000 1.163 191 I CB 1.165 39.153 38.000 -0.019 0.000 1.316 191 I HN 0.029 nan 8.210 nan 0.000 0.454 192 R N 4.665 125.151 120.500 -0.024 0.000 2.490 192 R HA 0.621 4.961 4.340 -0.000 0.000 0.278 192 R C -0.998 175.285 176.300 -0.029 0.000 1.069 192 R CA -0.593 55.487 56.100 -0.032 0.000 1.080 192 R CB 1.625 31.905 30.300 -0.034 0.000 1.030 192 R HN 0.332 nan 8.270 nan 0.000 0.491 193 V N 3.309 123.206 119.914 -0.029 0.000 2.482 193 V HA 0.376 4.495 4.120 -0.000 0.000 0.295 193 V C -0.497 175.585 176.094 -0.020 0.000 1.026 193 V CA -0.706 61.582 62.300 -0.020 0.000 0.856 193 V CB 1.799 33.617 31.823 -0.009 0.000 1.001 193 V HN 0.446 nan 8.190 nan 0.000 0.424 194 V N 3.182 123.085 119.914 -0.019 0.000 2.876 194 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 194 V C -0.135 175.955 176.094 -0.006 0.000 1.085 194 V CA -0.401 61.889 62.300 -0.017 0.000 0.945 194 V CB 2.797 34.601 31.823 -0.031 0.000 1.017 194 V HN 0.856 nan 8.190 nan 0.000 0.428 195 T N 4.427 118.986 114.554 0.008 0.000 2.841 195 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 195 T C -0.520 174.201 174.700 0.035 0.000 1.000 195 T CA -0.216 61.898 62.100 0.024 0.000 0.977 195 T CB 1.271 70.160 68.868 0.035 0.000 0.979 195 T HN 0.391 nan 8.240 nan 0.000 0.446 196 I N 2.286 122.883 120.570 0.044 0.000 2.392 196 I HA 0.598 4.768 4.170 -0.000 0.000 0.295 196 I C 0.215 176.401 176.117 0.115 0.000 0.985 196 I CA -0.947 60.391 61.300 0.063 0.000 1.221 196 I CB 1.491 39.496 38.000 0.009 0.000 1.366 196 I HN 0.661 nan 8.210 nan 0.000 0.467 197 A N 8.250 131.155 122.820 0.142 0.000 2.394 197 A HA 0.663 4.983 4.320 -0.000 0.000 0.333 197 A C -2.611 175.082 177.584 0.182 0.000 1.397 197 A CA -1.558 50.578 52.037 0.166 0.000 0.884 197 A CB -0.075 19.088 19.000 0.273 0.000 1.147 197 A HN 0.321 nan 8.150 nan 0.000 0.505 198 P HA 0.295 nan 4.420 nan 0.000 0.274 198 P C 0.995 178.456 177.300 0.269 0.000 1.237 198 P CA 0.123 63.343 63.100 0.199 0.000 0.793 198 P CB 1.214 32.861 31.700 -0.089 0.000 0.977 199 G N 1.380 110.412 108.800 0.386 0.000 3.197 199 G HA2 0.254 4.214 3.960 -0.000 0.000 0.167 199 G HA3 0.254 4.214 3.960 -0.000 0.000 0.167 199 G C -0.614 174.451 174.900 0.275 0.000 1.914 199 G CA -0.338 44.922 45.100 0.266 0.000 0.956 199 G HN 0.390 nan 8.290 nan 0.000 0.480 200 L N 0.555 121.879 121.223 0.169 0.000 2.280 200 L HA 0.523 4.862 4.340 -0.000 0.000 0.287 200 L C -1.265 175.626 176.870 0.036 0.000 1.023 200 L CA -0.424 54.475 54.840 0.098 0.000 0.819 200 L CB 1.499 43.544 42.059 -0.024 0.000 1.212 200 L HN 0.139 nan 8.230 nan 0.000 0.420 201 F N 1.142 121.070 119.950 -0.036 0.000 2.561 201 F HA 0.581 5.107 4.527 -0.000 0.000 0.321 201 F C 0.490 176.258 175.800 -0.053 0.000 1.065 201 F CA -0.797 57.180 58.000 -0.039 0.000 0.934 201 F CB 1.980 40.956 39.000 -0.041 0.000 1.215 201 F HN 0.397 nan 8.300 nan 0.000 0.471 202 A N 2.191 125.058 122.820 0.078 0.000 2.805 202 A HA 0.541 4.861 4.320 -0.000 0.000 0.301 202 A C -0.036 177.578 177.584 0.050 0.000 1.557 202 A CA 0.142 52.195 52.037 0.026 0.000 1.254 202 A CB -1.100 17.890 19.000 -0.017 0.000 1.114 202 A HN 0.741 nan 8.150 nan 0.000 0.553 203 T N -1.259 113.315 114.554 0.033 0.000 2.865 203 T HA 0.625 4.975 4.350 -0.000 0.000 0.294 203 T C -2.504 172.188 174.700 -0.014 0.000 1.119 203 T CA -1.489 60.617 62.100 0.009 0.000 1.007 203 T CB 1.383 70.248 68.868 -0.005 0.000 1.225 203 T HN 0.013 nan 8.240 nan 0.000 0.515 204 P HA 0.043 nan 4.420 nan 0.000 0.226 204 P C 1.481 178.760 177.300 -0.035 0.000 1.146 204 P CA 0.122 63.205 63.100 -0.028 0.000 0.773 204 P CB -0.039 31.644 31.700 -0.028 0.000 0.772 205 L N -0.802 120.398 121.223 -0.039 0.000 2.127 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 205 L C 1.918 178.749 176.870 -0.064 0.000 1.089 205 L CA 1.680 56.489 54.840 -0.052 0.000 0.757 205 L CB -0.960 41.067 42.059 -0.053 0.000 0.899 205 L HN -0.056 nan 8.230 nan 0.000 0.434 206 L N -0.906 120.284 121.223 -0.056 0.000 2.275 206 L HA -0.073 4.266 4.340 -0.000 0.000 0.215 206 L C 1.512 178.345 176.870 -0.061 0.000 1.119 206 L CA 0.643 55.443 54.840 -0.067 0.000 0.790 206 L CB -1.507 40.515 42.059 -0.062 0.000 0.919 206 L HN 0.455 nan 8.230 nan 0.000 0.443 216 F N -1.367 118.574 119.950 -0.015 0.000 2.936 216 F HA 0.511 5.038 4.527 -0.000 0.000 0.334 216 F C 0.746 176.539 175.800 -0.012 0.000 1.170 216 F CA -0.457 57.536 58.000 -0.012 0.000 1.104 216 F CB -0.410 38.584 39.000 -0.009 0.000 1.216 216 F HN -0.195 nan 8.300 nan 0.000 0.518 217 L N 0.964 121.918 121.223 -0.447 0.000 2.093 217 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 217 L C 2.799 179.588 176.870 -0.135 0.000 1.085 217 L CA 1.416 56.046 54.840 -0.350 0.000 0.755 217 L CB -0.755 41.129 42.059 -0.292 0.000 0.904 217 L HN 0.435 nan 8.230 nan 0.000 0.435 218 A N 0.338 123.105 122.820 -0.089 0.000 1.933 218 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 218 A C 2.501 180.071 177.584 -0.024 0.000 1.175 218 A CA 1.780 53.778 52.037 -0.064 0.000 0.628 218 A CB -0.671 18.293 19.000 -0.061 0.000 0.814 218 A HN 0.517 nan 8.150 nan 0.000 0.444 219 S N -0.053 115.658 115.700 0.019 0.000 2.469 219 S HA -0.200 4.269 4.470 -0.000 0.000 0.238 219 S C 1.610 176.239 174.600 0.048 0.000 0.998 219 S CA 1.240 59.466 58.200 0.043 0.000 0.957 219 S CB -0.460 62.785 63.200 0.075 0.000 0.764 219 S HN 0.681 nan 8.310 nan 0.000 0.514 220 Q N 0.920 120.748 119.800 0.046 0.000 2.311 220 Q HA 0.161 4.501 4.340 -0.000 0.000 0.203 220 Q C 0.521 176.539 176.000 0.031 0.000 0.954 220 Q CA 0.376 56.208 55.803 0.048 0.000 0.885 220 Q CB -0.567 28.198 28.738 0.046 0.000 0.963 220 Q HN 0.504 nan 8.270 nan 0.000 0.471 221 V N 3.464 123.382 119.914 0.008 0.000 2.555 221 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 221 V C -1.451 174.659 176.094 0.028 0.000 1.044 221 V CA -0.798 61.502 62.300 0.001 0.000 1.026 221 V CB 0.779 32.572 31.823 -0.049 0.000 0.981 221 V HN 0.016 nan 8.190 nan 0.000 0.480 222 P HA -0.020 nan 4.420 nan 0.000 0.213 222 P C -0.266 177.144 177.300 0.183 0.000 1.170 222 P CA 1.173 64.333 63.100 0.100 0.000 0.893 222 P CB 0.226 31.985 31.700 0.098 0.000 0.784 223 F N -2.298 117.647 119.950 -0.009 0.000 2.652 223 F HA 0.378 4.905 4.527 -0.001 0.000 0.320 223 F C -2.995 172.793 175.800 -0.019 0.000 1.115 223 F CA -2.495 55.496 58.000 -0.014 0.000 1.053 223 F CB 0.598 39.593 39.000 -0.008 0.000 1.297 223 F HN -0.260 nan 8.300 nan 0.000 0.471 224 P HA 0.130 nan 4.420 nan 0.000 0.268 224 P C -0.715 176.358 177.300 -0.378 0.000 1.205 224 P CA 0.019 62.476 63.100 -1.072 0.000 0.771 224 P CB 1.026 32.268 31.700 -0.763 0.000 0.858 225 S N 3.318 118.912 115.700 -0.177 0.000 3.869 225 S HA 0.317 4.787 4.470 -0.000 0.000 0.241 225 S C -0.046 174.503 174.600 -0.086 0.000 1.363 225 S CA -0.519 57.643 58.200 -0.064 0.000 0.894 225 S CB -1.175 62.043 63.200 0.029 0.000 1.519 225 S HN 0.474 nan 8.310 nan 0.000 0.470 226 R N 1.536 121.955 120.500 -0.134 0.000 2.752 226 R HA 0.433 4.773 4.340 -0.000 0.000 0.277 226 R C -1.374 174.817 176.300 -0.182 0.000 1.024 226 R CA -1.153 54.866 56.100 -0.135 0.000 0.866 226 R CB 0.299 30.512 30.300 -0.145 0.000 1.278 226 R HN 0.218 nan 8.270 nan 0.000 0.473 227 L N 1.269 122.383 121.223 -0.181 0.000 2.483 227 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 227 L C 1.165 177.800 176.870 -0.392 0.000 1.213 227 L CA 0.413 55.105 54.840 -0.246 0.000 0.843 227 L CB 0.283 42.239 42.059 -0.171 0.000 1.107 227 L HN 0.885 nan 8.230 nan 0.000 0.487 228 G N 0.734 109.082 108.800 -0.754 0.000 2.544 228 G HA2 0.077 4.036 3.960 -0.000 0.000 0.242 228 G HA3 0.077 4.036 3.960 -0.000 0.000 0.242 228 G C -0.689 173.853 174.900 -0.596 0.000 1.247 228 G CA -0.342 44.044 45.100 -1.190 0.000 0.840 228 G HN 0.674 nan 8.290 nan 0.000 0.578 229 D N 1.572 121.836 120.400 -0.226 0.000 2.233 229 D HA 0.286 4.926 4.640 -0.000 0.000 0.240 229 D C -1.431 175.063 176.300 0.323 0.000 1.074 229 D CA -2.263 51.766 54.000 0.049 0.000 0.838 229 D CB 1.998 42.804 40.800 0.010 0.000 1.124 229 D HN -0.036 nan 8.370 nan 0.000 0.475 230 P HA -0.182 nan 4.420 nan 0.000 0.218 230 P C 0.905 178.359 177.300 0.257 0.000 1.152 230 P CA 1.770 65.045 63.100 0.292 0.000 0.857 230 P CB 0.149 31.929 31.700 0.133 0.000 0.787 231 A N -0.508 122.423 122.820 0.185 0.000 2.121 231 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 231 A C 2.040 179.740 177.584 0.195 0.000 1.154 231 A CA 1.375 53.508 52.037 0.159 0.000 0.679 231 A CB -0.959 18.099 19.000 0.096 0.000 0.795 231 A HN 0.243 nan 8.150 nan 0.000 0.458 232 E N -1.775 118.570 120.200 0.241 0.000 2.152 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 232 E C 1.733 178.521 176.600 0.314 0.000 0.983 232 E CA 1.142 57.689 56.400 0.246 0.000 0.818 232 E CB -0.268 29.570 29.700 0.229 0.000 0.758 232 E HN 0.830 nan 8.360 nan 0.000 0.467 233 Y N 1.533 121.958 120.300 0.209 0.000 2.163 233 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 233 Y C 2.283 178.200 175.900 0.029 0.000 1.136 233 Y CA 1.435 59.542 58.100 0.012 0.000 1.147 233 Y CB -0.314 37.981 38.460 -0.275 0.000 0.987 233 Y HN -0.012 nan 8.280 nan 0.000 0.509 234 A N 0.013 122.968 122.820 0.225 0.000 1.908 234 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 234 A C 2.329 179.928 177.584 0.025 0.000 1.181 234 A CA 2.003 54.103 52.037 0.104 0.000 0.627 234 A CB -1.462 17.624 19.000 0.143 0.000 0.818 234 A HN 0.779 nan 8.150 nan 0.000 0.445 235 H N -0.728 118.340 119.070 -0.003 0.000 2.387 235 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 235 H C 1.938 177.230 175.328 -0.061 0.000 1.090 235 H CA 1.808 57.844 56.048 -0.018 0.000 1.332 235 H CB -0.092 29.678 29.762 0.012 0.000 1.386 235 H HN 0.369 nan 8.280 nan 0.000 0.516 236 L N 0.826 122.011 121.223 -0.064 0.000 2.156 236 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 236 L C 2.497 179.208 176.870 -0.265 0.000 1.095 236 L CA 0.916 55.657 54.840 -0.164 0.000 0.770 236 L CB -0.750 41.238 42.059 -0.118 0.000 0.914 236 L HN 0.060 nan 8.230 nan 0.000 0.439 237 V N -0.112 119.598 119.914 -0.340 0.000 2.295 237 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 237 V C 2.615 178.594 176.094 -0.191 0.000 1.049 237 V CA 2.130 64.259 62.300 -0.285 0.000 1.024 237 V CB -0.720 30.941 31.823 -0.271 0.000 0.648 237 V HN 0.666 nan 8.190 nan 0.000 0.447 238 Q N -0.656 119.031 119.800 -0.188 0.000 2.096 238 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 238 Q C 2.288 178.178 176.000 -0.184 0.000 0.982 238 Q CA 2.173 57.877 55.803 -0.166 0.000 0.850 238 Q CB -0.231 28.407 28.738 -0.166 0.000 0.901 238 Q HN 0.586 nan 8.270 nan 0.000 0.422 239 M N 0.383 119.825 119.600 -0.264 0.000 2.159 239 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 239 M C 1.861 178.090 176.300 -0.118 0.000 1.063 239 M CA 1.272 56.453 55.300 -0.198 0.000 1.110 239 M CB -0.574 31.901 32.600 -0.209 0.000 1.374 239 M HN 0.171 nan 8.290 nan 0.000 0.411 240 V N 0.874 120.714 119.914 -0.123 0.000 2.358 240 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 240 V C 2.553 178.607 176.094 -0.068 0.000 1.047 240 V CA 1.608 63.857 62.300 -0.085 0.000 1.035 240 V CB -0.631 31.134 31.823 -0.098 0.000 0.658 240 V HN 0.451 nan 8.190 nan 0.000 0.452 241 I N -0.104 120.418 120.570 -0.079 0.000 2.226 241 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 241 I C 2.501 178.592 176.117 -0.044 0.000 1.100 241 I CA 1.684 62.949 61.300 -0.058 0.000 1.374 241 I CB -0.331 37.631 38.000 -0.063 0.000 1.057 241 I HN 0.388 nan 8.210 nan 0.000 0.413 242 E N 0.136 120.303 120.200 -0.054 0.000 2.152 242 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 242 E C 0.918 177.508 176.600 -0.017 0.000 0.983 242 E CA 0.181 56.559 56.400 -0.037 0.000 0.818 242 E CB -0.048 29.622 29.700 -0.049 0.000 0.758 242 E HN 0.321 nan 8.360 nan 0.000 0.467 243 N N 1.219 119.910 118.700 -0.014 0.000 2.411 243 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 243 N C -2.103 173.433 175.510 0.044 0.000 1.103 243 N CA -1.496 51.565 53.050 0.018 0.000 0.954 243 N CB 1.315 39.814 38.487 0.019 0.000 1.085 243 N HN -0.167 nan 8.380 nan 0.000 0.485 244 P HA 0.028 nan 4.420 nan 0.000 0.229 244 P C 0.518 177.922 177.300 0.174 0.000 1.160 244 P CA 0.605 63.763 63.100 0.097 0.000 0.777 244 P CB 0.072 31.826 31.700 0.090 0.000 0.814 245 F N -1.155 118.787 119.950 -0.015 0.000 2.695 245 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 245 F C 0.568 176.362 175.800 -0.011 0.000 1.091 245 F CA -0.570 57.424 58.000 -0.011 0.000 1.300 245 F CB 0.123 39.118 39.000 -0.009 0.000 1.071 245 F HN -0.246 nan 8.300 nan 0.000 0.578 246 L N 1.760 122.997 121.223 0.022 0.000 2.281 246 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 246 L C -0.659 176.161 176.870 -0.084 0.000 1.074 246 L CA 0.051 54.867 54.840 -0.039 0.000 0.817 246 L CB 0.085 42.139 42.059 -0.009 0.000 1.168 246 L HN 0.079 nan 8.230 nan 0.000 0.434 247 N N 2.588 121.215 118.700 -0.123 0.000 2.516 247 N HA 0.472 5.212 4.740 -0.000 0.000 0.268 247 N C 0.101 175.554 175.510 -0.095 0.000 1.096 247 N CA 0.256 53.240 53.050 -0.111 0.000 0.954 247 N CB 1.785 40.179 38.487 -0.156 0.000 1.676 247 N HN 0.662 nan 8.380 nan 0.000 0.490 248 G N 1.220 109.985 108.800 -0.058 0.000 2.160 248 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 248 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 248 G C -0.146 174.740 174.900 -0.024 0.000 1.008 248 G CA 0.882 45.960 45.100 -0.038 0.000 0.724 248 G HN 0.780 nan 8.290 nan 0.000 0.514 249 E N -0.696 119.493 120.200 -0.018 0.000 2.277 249 E HA 0.720 5.070 4.350 -0.000 0.000 0.266 249 E C -0.347 176.266 176.600 0.021 0.000 0.901 249 E CA -0.811 55.588 56.400 -0.002 0.000 0.782 249 E CB 2.134 31.824 29.700 -0.017 0.000 1.228 249 E HN 0.397 nan 8.360 nan 0.000 0.424 250 V N 4.176 124.118 119.914 0.046 0.000 2.513 250 V HA 0.505 4.624 4.120 -0.000 0.000 0.299 250 V C -0.195 175.937 176.094 0.062 0.000 1.035 250 V CA -0.621 61.729 62.300 0.084 0.000 0.889 250 V CB 1.341 33.272 31.823 0.181 0.000 0.988 250 V HN 0.626 nan 8.190 nan 0.000 0.440 251 I N 4.607 125.216 120.570 0.064 0.000 2.418 251 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 251 I C 0.173 176.341 176.117 0.084 0.000 1.008 251 I CA -0.626 60.703 61.300 0.049 0.000 1.104 251 I CB 1.702 39.717 38.000 0.025 0.000 1.264 251 I HN 0.488 nan 8.210 nan 0.000 0.438 252 R N 4.873 125.418 120.500 0.076 0.000 2.438 252 R HA 0.435 4.775 4.340 -0.000 0.000 0.287 252 R C -0.867 175.507 176.300 0.124 0.000 1.077 252 R CA -0.554 55.614 56.100 0.114 0.000 1.034 252 R CB 0.893 31.236 30.300 0.072 0.000 0.993 252 R HN 0.341 nan 8.270 nan 0.000 0.459 253 L N 4.173 125.505 121.223 0.181 0.000 2.454 253 L HA 0.286 4.625 4.340 -0.000 0.000 0.258 253 L C -1.070 175.982 176.870 0.303 0.000 1.025 253 L CA 0.017 54.995 54.840 0.231 0.000 0.901 253 L CB 1.047 43.268 42.059 0.271 0.000 1.210 253 L HN 0.763 nan 8.230 nan 0.000 0.457 254 D N 1.529 122.036 120.400 0.179 0.000 2.682 254 D HA 0.188 4.828 4.640 -0.000 0.000 0.291 254 D C 0.935 177.260 176.300 0.041 0.000 1.585 254 D CA 0.286 54.366 54.000 0.133 0.000 0.845 254 D CB -0.284 40.603 40.800 0.144 0.000 1.323 254 D HN 0.634 nan 8.370 nan 0.000 0.438 255 G N 0.731 109.540 108.800 0.015 0.000 2.203 255 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.263 255 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.263 255 G C 1.126 176.045 174.900 0.033 0.000 1.012 255 G CA 1.108 46.197 45.100 -0.018 0.000 0.749 255 G HN 1.550 nan 8.290 nan 0.000 0.512 256 A N -2.324 120.526 122.820 0.050 0.000 2.952 256 A HA -0.241 4.078 4.320 -0.000 0.000 0.252 256 A C 0.916 178.531 177.584 0.051 0.000 1.323 256 A CA 1.585 53.655 52.037 0.055 0.000 0.957 256 A CB -1.954 17.084 19.000 0.065 0.000 1.130 256 A HN 2.000 nan 8.150 nan 0.000 0.799 257 I N 0.225 120.825 120.570 0.050 0.000 2.754 257 I HA 0.307 4.476 4.170 -0.000 0.000 0.285 257 I C 0.457 176.611 176.117 0.062 0.000 1.166 257 I CA -0.093 61.238 61.300 0.051 0.000 1.417 257 I CB 0.293 38.321 38.000 0.047 0.000 1.382 257 I HN 0.340 nan 8.210 nan 0.000 0.588 258 R N 7.708 128.244 120.500 0.060 0.000 2.513 258 R HA 0.424 4.764 4.340 -0.000 0.000 0.301 258 R C -1.070 175.273 176.300 0.073 0.000 0.968 258 R CA -0.914 55.227 56.100 0.068 0.000 0.872 258 R CB 1.800 32.134 30.300 0.056 0.000 1.177 258 R HN 0.543 nan 8.270 nan 0.000 0.444 259 M N 3.253 122.905 119.600 0.087 0.000 2.200 259 M HA 0.166 4.646 4.480 -0.000 0.000 0.355 259 M C 0.872 177.217 176.300 0.076 0.000 1.283 259 M CA -0.075 55.273 55.300 0.081 0.000 1.124 259 M CB 0.435 33.088 32.600 0.089 0.000 1.625 259 M HN 0.440 nan 8.290 nan 0.000 0.463 260 Q N 3.645 123.488 119.800 0.072 0.000 2.237 260 Q HA 0.611 4.951 4.340 -0.000 0.000 0.219 260 Q C -2.542 173.499 176.000 0.070 0.000 0.999 260 Q CA -1.651 54.192 55.803 0.068 0.000 0.959 260 Q CB -0.194 28.583 28.738 0.065 0.000 1.173 260 Q HN 0.328 nan 8.270 nan 0.000 0.527 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.137 63.100 0.061 0.000 0.800 261 P CB 0.000 31.732 31.700 0.053 0.000 0.726