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 3cq0_1_B DATA FIRST_RESID 12 DATA SEQUENCE ATSSLEQLKK AGTHVVADSG DFEAISKYEP QDSTTNPSLI LAASKLEKYA DATA SEQUENCE RFIDAAVEYG RKHGKTDHEK IENAMDKILV EFGTQILKVV PGRVSTEVDA DATA SEQUENCE RLSFDKKATV KKALHIIKLY KDAGVPKERV LIKIASTWEG IQAARELEVK DATA SEQUENCE HGIHCNMTLL FSFTQAVACA EANVTLISPF VGRIMDFYKA XXXXXYTAET DATA SEQUENCE DPGVLSVKKI YSYYKRHGYA TEVMAASFRN LDELKALAGI DNMTLPLNLL DATA SEQUENCE EQLYESTDPI ENKLNSESAK EEGVEKVSFI NDEPHFRYVL NEDQMATEKL DATA SEQUENCE SDGIRKFSAD IEALYKLVEE KMLEHHHH 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.549 177.584 -0.058 0.000 1.274 12 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 12 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 13 T N 2.875 117.398 114.554 -0.051 0.000 2.793 13 T HA 0.354 4.707 4.350 0.006 0.000 0.289 13 T C 1.124 175.783 174.700 -0.067 0.000 0.956 13 T CA 1.015 63.080 62.100 -0.058 0.000 1.177 13 T CB 0.188 69.030 68.868 -0.043 0.000 0.897 13 T HN 1.234 nan 8.240 nan 0.000 0.533 14 S N 3.156 118.799 115.700 -0.095 0.000 2.576 14 S HA 0.090 4.563 4.470 0.006 0.000 0.272 14 S C 1.630 176.192 174.600 -0.064 0.000 1.352 14 S CA -0.664 57.475 58.200 -0.102 0.000 1.021 14 S CB 0.739 63.833 63.200 -0.176 0.000 0.887 14 S HN 0.537 nan 8.310 nan 0.000 0.542 15 S N 1.005 116.676 115.700 -0.049 0.000 2.370 15 S HA -0.130 4.343 4.470 0.006 0.000 0.226 15 S C 1.710 176.287 174.600 -0.038 0.000 1.033 15 S CA 1.268 59.444 58.200 -0.040 0.000 1.011 15 S CB -0.806 62.373 63.200 -0.035 0.000 0.852 15 S HN 0.676 nan 8.310 nan 0.000 0.457 16 L N 2.179 123.390 121.223 -0.021 0.000 2.013 16 L HA -0.128 4.215 4.340 0.006 0.000 0.212 16 L C 2.261 179.126 176.870 -0.008 0.000 1.073 16 L CA 1.885 56.727 54.840 0.002 0.000 0.753 16 L CB -0.657 41.453 42.059 0.085 0.000 0.890 16 L HN 0.110 nan 8.230 nan 0.000 0.432 17 E N -0.490 119.699 120.200 -0.020 0.000 2.106 17 E HA -0.225 4.128 4.350 0.006 0.000 0.192 17 E C 2.194 178.774 176.600 -0.033 0.000 0.984 17 E CA 1.212 57.597 56.400 -0.024 0.000 0.806 17 E CB -0.133 29.545 29.700 -0.037 0.000 0.750 17 E HN 0.690 nan 8.360 nan 0.000 0.458 18 Q N 0.066 119.843 119.800 -0.039 0.000 2.119 18 Q HA -0.131 4.212 4.340 0.006 0.000 0.201 18 Q C 2.251 178.223 176.000 -0.046 0.000 0.972 18 Q CA 0.705 56.484 55.803 -0.040 0.000 0.847 18 Q CB -0.128 28.587 28.738 -0.039 0.000 0.903 18 Q HN 0.121 nan 8.270 nan 0.000 0.433 19 L N 1.367 122.559 121.223 -0.051 0.000 2.012 19 L HA -0.211 4.132 4.340 0.006 0.000 0.210 19 L C 1.801 178.633 176.870 -0.064 0.000 1.073 19 L CA 1.897 56.699 54.840 -0.063 0.000 0.748 19 L CB -0.226 41.788 42.059 -0.076 0.000 0.891 19 L HN -0.008 nan 8.230 nan 0.000 0.431 20 K N -0.487 119.878 120.400 -0.058 0.000 2.057 20 K HA -0.181 4.143 4.320 0.006 0.000 0.207 20 K C 2.074 178.623 176.600 -0.085 0.000 1.049 20 K CA 1.756 57.995 56.287 -0.080 0.000 0.931 20 K CB -0.190 32.276 32.500 -0.057 0.000 0.714 20 K HN 0.313 nan 8.250 nan 0.000 0.440 21 K N 0.562 120.926 120.400 -0.059 0.000 2.147 21 K HA -0.076 4.247 4.320 0.006 0.000 0.205 21 K C 1.982 178.554 176.600 -0.047 0.000 1.049 21 K CA 1.118 57.376 56.287 -0.049 0.000 0.936 21 K CB -0.070 32.408 32.500 -0.037 0.000 0.722 21 K HN 0.126 nan 8.250 nan 0.000 0.446 22 A N 0.389 123.179 122.820 -0.049 0.000 2.209 22 A HA 0.082 4.406 4.320 0.006 0.000 0.212 22 A C 1.476 179.033 177.584 -0.044 0.000 1.158 22 A CA 1.170 53.181 52.037 -0.043 0.000 0.742 22 A CB -0.370 18.602 19.000 -0.046 0.000 0.790 22 A HN 0.442 nan 8.150 nan 0.000 0.472 23 G N -2.490 106.272 108.800 -0.062 0.000 2.168 23 G HA2 -0.151 3.813 3.960 0.006 0.000 0.197 23 G HA3 -0.151 3.813 3.960 0.006 0.000 0.197 23 G C 0.208 175.062 174.900 -0.077 0.000 0.997 23 G CA 0.152 45.214 45.100 -0.064 0.000 0.658 23 G HN 0.544 nan 8.290 nan 0.000 0.513 24 T N 2.193 116.695 114.554 -0.086 0.000 2.767 24 T HA 0.489 4.843 4.350 0.006 0.000 0.284 24 T C -0.116 174.533 174.700 -0.087 0.000 0.973 24 T CA -0.381 61.685 62.100 -0.056 0.000 0.996 24 T CB 0.866 69.708 68.868 -0.044 0.000 0.927 24 T HN 0.252 nan 8.240 nan 0.000 0.456 25 H N 2.272 121.351 119.070 0.014 0.000 2.848 25 H HA 0.204 4.763 4.556 0.006 0.000 0.317 25 H C -0.100 175.233 175.328 0.009 0.000 1.046 25 H CA -0.037 56.020 56.048 0.015 0.000 1.470 25 H CB 0.734 30.510 29.762 0.022 0.000 1.483 25 H HN 0.257 nan 8.280 nan 0.000 0.548 26 V N 5.798 125.802 119.914 0.150 0.000 2.432 26 V HA 0.119 4.243 4.120 0.006 0.000 0.275 26 V C 0.266 176.409 176.094 0.082 0.000 1.043 26 V CA -0.453 61.894 62.300 0.078 0.000 0.925 26 V CB 1.393 33.249 31.823 0.056 0.000 0.985 26 V HN 0.407 nan 8.190 nan 0.000 0.466 27 V N 4.174 124.117 119.914 0.048 0.000 2.540 27 V HA 0.701 4.825 4.120 0.006 0.000 0.302 27 V C 0.333 176.438 176.094 0.018 0.000 1.035 27 V CA -0.744 61.578 62.300 0.036 0.000 0.873 27 V CB 1.884 33.725 31.823 0.029 0.000 0.992 27 V HN 0.942 nan 8.190 nan 0.000 0.428 28 A N 2.569 125.406 122.820 0.027 0.000 2.269 28 A HA 0.515 4.839 4.320 0.006 0.000 0.302 28 A C -0.187 177.404 177.584 0.011 0.000 1.266 28 A CA -0.249 51.800 52.037 0.020 0.000 0.894 28 A CB 0.115 19.158 19.000 0.071 0.000 1.147 28 A HN 0.842 nan 8.150 nan 0.000 0.537 29 D N 1.834 122.230 120.400 -0.006 0.000 2.494 29 D HA 0.460 5.103 4.640 0.006 0.000 0.217 29 D C -0.352 175.946 176.300 -0.005 0.000 1.153 29 D CA 0.841 54.836 54.000 -0.008 0.000 0.954 29 D CB 0.154 40.946 40.800 -0.014 0.000 1.034 29 D HN 0.408 nan 8.370 nan 0.000 0.518 30 S N 1.178 116.877 115.700 -0.000 0.000 2.558 30 S HA 0.516 4.990 4.470 0.006 0.000 0.277 30 S C 0.707 175.295 174.600 -0.020 0.000 1.143 30 S CA -0.357 57.842 58.200 -0.002 0.000 0.865 30 S CB 0.926 64.145 63.200 0.031 0.000 1.102 30 S HN 0.274 nan 8.310 nan 0.000 0.454 31 G N 1.038 109.788 108.800 -0.083 0.000 2.939 31 G HA2 0.111 4.074 3.960 0.006 0.000 0.210 31 G HA3 0.111 4.074 3.960 0.006 0.000 0.210 31 G C 0.204 175.051 174.900 -0.089 0.000 1.160 31 G CA 0.058 45.047 45.100 -0.186 0.000 0.770 31 G HN 0.651 nan 8.290 nan 0.000 0.543 32 D N 1.173 121.578 120.400 0.009 0.000 2.551 32 D HA 0.093 4.737 4.640 0.006 0.000 0.223 32 D C 1.555 177.896 176.300 0.068 0.000 1.144 32 D CA -1.001 53.058 54.000 0.098 0.000 1.025 32 D CB -0.479 40.407 40.800 0.143 0.000 1.085 32 D HN 0.298 nan 8.370 nan 0.000 0.506 33 F N 0.644 120.632 119.950 0.063 0.000 2.365 33 F HA 0.042 4.572 4.527 0.006 0.000 0.300 33 F C 1.550 177.415 175.800 0.108 0.000 1.090 33 F CA 0.483 58.512 58.000 0.048 0.000 1.408 33 F CB -0.462 38.513 39.000 -0.043 0.000 1.060 33 F HN 0.124 nan 8.300 nan 0.000 0.534 34 E N 0.651 120.768 120.200 -0.138 0.000 2.347 34 E HA 0.026 4.379 4.350 0.006 0.000 0.196 34 E C 2.104 178.718 176.600 0.022 0.000 1.008 34 E CA 0.609 57.006 56.400 -0.004 0.000 0.852 34 E CB -0.114 29.539 29.700 -0.078 0.000 0.783 34 E HN 0.571 nan 8.360 nan 0.000 0.505 35 A N 0.797 123.642 122.820 0.042 0.000 2.220 35 A HA 0.072 4.395 4.320 0.006 0.000 0.211 35 A C 2.000 179.613 177.584 0.048 0.000 1.176 35 A CA -0.074 51.981 52.037 0.031 0.000 0.834 35 A CB -0.306 18.734 19.000 0.067 0.000 0.868 35 A HN 0.338 nan 8.150 nan 0.000 0.488 36 I N -2.368 118.264 120.570 0.102 0.000 3.035 36 I HA -0.018 4.156 4.170 0.006 0.000 0.271 36 I C 2.093 178.255 176.117 0.075 0.000 1.190 36 I CA 1.309 62.717 61.300 0.180 0.000 1.472 36 I CB -0.280 37.836 38.000 0.192 0.000 1.116 36 I HN 0.184 nan 8.210 nan 0.000 0.443 37 S N 1.740 117.442 115.700 0.003 0.000 2.400 37 S HA -0.262 4.212 4.470 0.006 0.000 0.232 37 S C 2.105 176.642 174.600 -0.104 0.000 1.025 37 S CA 1.510 59.702 58.200 -0.014 0.000 0.993 37 S CB -0.669 62.534 63.200 0.005 0.000 0.808 37 S HN 0.616 nan 8.310 nan 0.000 0.478 38 K N 0.411 120.623 120.400 -0.315 0.000 2.127 38 K HA -0.194 4.130 4.320 0.006 0.000 0.208 38 K C 1.226 177.584 176.600 -0.402 0.000 1.047 38 K CA 1.804 57.782 56.287 -0.516 0.000 0.927 38 K CB -0.324 31.580 32.500 -0.994 0.000 0.716 38 K HN 0.603 nan 8.250 nan 0.000 0.450 39 Y N 0.719 121.023 120.300 0.006 0.000 2.482 39 Y HA 0.161 4.715 4.550 0.006 0.000 0.270 39 Y C -0.200 175.757 175.900 0.095 0.000 1.152 39 Y CA 0.113 58.265 58.100 0.087 0.000 1.292 39 Y CB 0.047 38.532 38.460 0.043 0.000 1.070 39 Y HN 0.109 nan 8.280 nan 0.000 0.528 40 E N 0.490 120.785 120.200 0.158 0.000 2.210 40 E HA -0.195 4.158 4.350 0.006 0.000 0.201 40 E C -2.544 174.138 176.600 0.137 0.000 1.339 40 E CA -0.163 56.311 56.400 0.123 0.000 0.699 40 E CB -1.207 28.557 29.700 0.106 0.000 1.126 40 E HN 0.319 nan 8.360 nan 0.000 0.355 41 P HA -0.042 nan 4.420 nan 0.000 0.274 41 P C 0.337 177.690 177.300 0.090 0.000 1.231 41 P CA 0.011 63.183 63.100 0.120 0.000 0.790 41 P CB 1.292 33.059 31.700 0.113 0.000 0.951 42 Q N 1.468 121.321 119.800 0.088 0.000 2.033 42 Q HA -0.024 4.320 4.340 0.006 0.000 0.196 42 Q C 0.111 176.098 176.000 -0.021 0.000 0.970 42 Q CA 1.824 57.643 55.803 0.026 0.000 0.828 42 Q CB -0.068 28.650 28.738 -0.033 0.000 0.895 42 Q HN 0.442 nan 8.270 nan 0.000 0.440 43 D N -1.084 119.306 120.400 -0.016 0.000 2.525 43 D HA 0.398 5.041 4.640 0.006 0.000 0.249 43 D C -1.137 175.164 176.300 0.002 0.000 1.072 43 D CA -0.385 53.600 54.000 -0.025 0.000 1.067 43 D CB 1.581 42.356 40.800 -0.041 0.000 1.282 43 D HN 0.100 nan 8.370 nan 0.000 0.587 44 S N -0.710 114.986 115.700 -0.007 0.000 2.536 44 S HA 0.671 5.145 4.470 0.006 0.000 0.287 44 S C -1.006 173.589 174.600 -0.008 0.000 1.101 44 S CA -0.575 57.628 58.200 0.005 0.000 0.950 44 S CB 1.167 64.374 63.200 0.013 0.000 1.056 44 S HN 0.440 nan 8.310 nan 0.000 0.481 45 T N 0.897 115.447 114.554 -0.006 0.000 2.856 45 T HA 0.780 5.134 4.350 0.006 0.000 0.283 45 T C -0.066 174.619 174.700 -0.026 0.000 1.008 45 T CA -0.627 61.462 62.100 -0.017 0.000 0.997 45 T CB 1.267 70.124 68.868 -0.017 0.000 0.992 45 T HN 0.846 nan 8.240 nan 0.000 0.454 46 T N -0.032 114.496 114.554 -0.043 0.000 2.916 46 T HA 0.821 5.175 4.350 0.006 0.000 0.292 46 T C -0.806 173.831 174.700 -0.104 0.000 1.064 46 T CA -0.898 61.159 62.100 -0.072 0.000 1.011 46 T CB 1.696 70.515 68.868 -0.082 0.000 1.152 46 T HN 1.009 nan 8.240 nan 0.000 0.510 47 N N -0.474 118.145 118.700 -0.136 0.000 2.934 47 N HA 0.515 5.259 4.740 0.006 0.000 0.253 47 N C -2.792 172.588 175.510 -0.216 0.000 1.466 47 N CA -1.900 50.997 53.050 -0.255 0.000 0.858 47 N CB 0.629 38.936 38.487 -0.301 0.000 1.459 47 N HN 0.233 nan 8.380 nan 0.000 0.532 48 P HA -0.226 nan 4.420 nan 0.000 0.216 48 P C 1.253 178.576 177.300 0.037 0.000 1.157 48 P CA 2.038 65.084 63.100 -0.089 0.000 0.880 48 P CB 0.097 31.785 31.700 -0.019 0.000 0.791 49 S N -1.207 114.589 115.700 0.161 0.000 2.359 49 S HA -0.145 4.328 4.470 0.006 0.000 0.224 49 S C 1.829 176.460 174.600 0.050 0.000 1.035 49 S CA 1.216 59.508 58.200 0.152 0.000 1.018 49 S CB -1.060 62.277 63.200 0.230 0.000 0.876 49 S HN -0.027 nan 8.310 nan 0.000 0.448 50 L N 0.973 122.203 121.223 0.011 0.000 2.093 50 L HA -0.040 4.303 4.340 0.006 0.000 0.208 50 L C 2.423 179.203 176.870 -0.150 0.000 1.085 50 L CA 0.691 55.498 54.840 -0.054 0.000 0.755 50 L CB -0.449 41.574 42.059 -0.061 0.000 0.904 50 L HN 0.350 nan 8.230 nan 0.000 0.435 51 I N -0.349 120.117 120.570 -0.174 0.000 2.252 51 I HA -0.257 3.917 4.170 0.006 0.000 0.245 51 I C 2.528 178.535 176.117 -0.183 0.000 1.102 51 I CA 1.280 62.412 61.300 -0.281 0.000 1.385 51 I CB -0.743 37.136 38.000 -0.203 0.000 1.064 51 I HN 0.253 nan 8.210 nan 0.000 0.414 52 L N 1.625 122.808 121.223 -0.067 0.000 1.990 52 L HA -0.197 4.146 4.340 0.006 0.000 0.213 52 L C 2.648 179.516 176.870 -0.004 0.000 1.072 52 L CA 2.434 57.270 54.840 -0.006 0.000 0.755 52 L CB -0.893 41.186 42.059 0.034 0.000 0.889 52 L HN 0.204 nan 8.230 nan 0.000 0.432 53 A N -0.540 122.272 122.820 -0.013 0.000 1.883 53 A HA -0.180 4.144 4.320 0.006 0.000 0.217 53 A C 2.441 180.036 177.584 0.019 0.000 1.186 53 A CA 2.319 54.360 52.037 0.008 0.000 0.624 53 A CB -1.358 17.647 19.000 0.008 0.000 0.822 53 A HN 0.629 nan 8.150 nan 0.000 0.444 54 A N -0.814 121.973 122.820 -0.054 0.000 1.930 54 A HA -0.022 4.302 4.320 0.006 0.000 0.217 54 A C 2.378 180.077 177.584 0.190 0.000 1.175 54 A CA 1.907 53.949 52.037 0.007 0.000 0.627 54 A CB -0.778 17.996 19.000 -0.377 0.000 0.815 54 A HN 0.460 nan 8.150 nan 0.000 0.443 55 S N -0.172 115.575 115.700 0.079 0.000 2.419 55 S HA -0.119 4.355 4.470 0.006 0.000 0.233 55 S C 1.727 176.446 174.600 0.199 0.000 1.016 55 S CA 1.491 59.829 58.200 0.230 0.000 0.974 55 S CB -0.168 63.118 63.200 0.144 0.000 0.786 55 S HN 0.640 nan 8.310 nan 0.000 0.492 56 K N 0.535 121.017 120.400 0.136 0.000 2.432 56 K HA 0.146 4.470 4.320 0.006 0.000 0.196 56 K C -0.004 176.662 176.600 0.110 0.000 1.038 56 K CA 0.243 56.595 56.287 0.108 0.000 0.986 56 K CB -0.073 32.471 32.500 0.074 0.000 0.782 56 K HN 0.323 nan 8.250 nan 0.000 0.485 57 L N 1.699 123.014 121.223 0.154 0.000 2.331 57 L HA 0.049 4.393 4.340 0.006 0.000 0.278 57 L C 1.319 178.235 176.870 0.076 0.000 1.106 57 L CA -0.413 54.486 54.840 0.098 0.000 0.824 57 L CB 0.848 42.965 42.059 0.098 0.000 1.142 57 L HN 0.033 nan 8.230 nan 0.000 0.443 58 E N 2.502 122.703 120.200 0.003 0.000 2.208 58 E HA -0.157 4.197 4.350 0.006 0.000 0.193 58 E C 1.753 178.327 176.600 -0.044 0.000 0.988 58 E CA 0.883 57.282 56.400 -0.001 0.000 0.828 58 E CB 0.082 29.774 29.700 -0.013 0.000 0.763 58 E HN 0.601 nan 8.360 nan 0.000 0.478 59 K N -0.323 119.978 120.400 -0.166 0.000 2.362 59 K HA -0.110 4.214 4.320 0.006 0.000 0.200 59 K C 1.016 177.504 176.600 -0.188 0.000 1.046 59 K CA 1.103 57.233 56.287 -0.262 0.000 0.952 59 K CB -0.281 31.948 32.500 -0.452 0.000 0.753 59 K HN 0.195 nan 8.250 nan 0.000 0.466 60 Y N 0.325 120.718 120.300 0.154 0.000 2.625 60 Y HA 0.348 4.902 4.550 0.006 0.000 0.285 60 Y C 2.054 178.085 175.900 0.218 0.000 1.168 60 Y CA -0.519 57.766 58.100 0.307 0.000 1.250 60 Y CB 0.516 39.226 38.460 0.416 0.000 1.130 60 Y HN 0.151 nan 8.280 nan 0.000 0.526 61 A N 1.406 124.340 122.820 0.189 0.000 1.940 61 A HA -0.238 4.086 4.320 0.006 0.000 0.219 61 A C 2.363 179.969 177.584 0.036 0.000 1.176 61 A CA 1.840 53.944 52.037 0.111 0.000 0.631 61 A CB -0.426 18.606 19.000 0.053 0.000 0.814 61 A HN 0.614 nan 8.150 nan 0.000 0.446 62 R N -1.534 118.903 120.500 -0.105 0.000 2.120 62 R HA -0.082 4.261 4.340 0.006 0.000 0.234 62 R C 1.695 177.808 176.300 -0.312 0.000 1.123 62 R CA 1.770 57.711 56.100 -0.265 0.000 0.975 62 R CB -0.766 29.274 30.300 -0.433 0.000 0.866 62 R HN 0.464 nan 8.270 nan 0.000 0.446 63 F N 1.391 121.336 119.950 -0.007 0.000 2.206 63 F HA 0.003 4.533 4.527 0.006 0.000 0.298 63 F C 2.342 178.096 175.800 -0.076 0.000 1.090 63 F CA 0.384 58.313 58.000 -0.118 0.000 1.323 63 F CB -0.116 38.677 39.000 -0.344 0.000 1.028 63 F HN -0.128 nan 8.300 nan 0.000 0.492 64 I N 0.282 120.950 120.570 0.164 0.000 2.252 64 I HA -0.237 3.937 4.170 0.006 0.000 0.245 64 I C 1.872 178.028 176.117 0.065 0.000 1.102 64 I CA 1.361 62.738 61.300 0.129 0.000 1.385 64 I CB -1.262 36.835 38.000 0.162 0.000 1.064 64 I HN 0.126 nan 8.210 nan 0.000 0.414 65 D N 1.369 121.817 120.400 0.080 0.000 2.104 65 D HA -0.138 4.506 4.640 0.006 0.000 0.194 65 D C 2.301 178.672 176.300 0.119 0.000 0.994 65 D CA 1.707 55.793 54.000 0.144 0.000 0.830 65 D CB -0.102 40.784 40.800 0.144 0.000 0.959 65 D HN 0.311 nan 8.370 nan 0.000 0.452 66 A N 1.020 123.875 122.820 0.059 0.000 1.908 66 A HA -0.085 4.239 4.320 0.006 0.000 0.218 66 A C 2.318 179.951 177.584 0.082 0.000 1.181 66 A CA 2.396 54.468 52.037 0.059 0.000 0.627 66 A CB -0.695 18.320 19.000 0.025 0.000 0.818 66 A HN 0.252 nan 8.150 nan 0.000 0.445 67 A N -0.712 122.138 122.820 0.050 0.000 1.898 67 A HA 0.048 4.372 4.320 0.006 0.000 0.216 67 A C 2.230 179.856 177.584 0.070 0.000 1.181 67 A CA 1.654 53.717 52.037 0.043 0.000 0.620 67 A CB -0.897 18.110 19.000 0.011 0.000 0.819 67 A HN 0.371 nan 8.150 nan 0.000 0.442 68 V N 0.223 120.122 119.914 -0.024 0.000 2.295 68 V HA -0.288 3.836 4.120 0.006 0.000 0.246 68 V C 2.553 178.605 176.094 -0.070 0.000 1.049 68 V CA 2.359 64.569 62.300 -0.150 0.000 1.024 68 V CB -0.724 30.815 31.823 -0.473 0.000 0.648 68 V HN 0.797 nan 8.190 nan 0.000 0.447 69 E N -0.700 119.525 120.200 0.041 0.000 2.085 69 E HA -0.303 4.051 4.350 0.006 0.000 0.194 69 E C 2.190 178.845 176.600 0.092 0.000 0.994 69 E CA 1.903 58.358 56.400 0.092 0.000 0.801 69 E CB -0.303 29.470 29.700 0.122 0.000 0.743 69 E HN 0.711 nan 8.360 nan 0.000 0.453 70 Y N 0.486 120.804 120.300 0.030 0.000 2.145 70 Y HA -0.134 4.419 4.550 0.006 0.000 0.286 70 Y C 2.196 178.183 175.900 0.145 0.000 1.145 70 Y CA 2.204 60.365 58.100 0.101 0.000 1.148 70 Y CB -0.721 37.784 38.460 0.076 0.000 0.981 70 Y HN 0.113 nan 8.280 nan 0.000 0.507 71 G N -0.106 108.816 108.800 0.204 0.000 2.418 71 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 71 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 71 G C 1.770 176.667 174.900 -0.004 0.000 1.158 71 G CA 0.893 46.047 45.100 0.090 0.000 0.771 71 G HN 0.398 nan 8.290 nan 0.000 0.545 72 R N 0.553 121.031 120.500 -0.036 0.000 2.096 72 R HA -0.059 4.285 4.340 0.006 0.000 0.235 72 R C 2.467 178.729 176.300 -0.062 0.000 1.127 72 R CA 1.788 57.862 56.100 -0.045 0.000 0.968 72 R CB -0.223 30.020 30.300 -0.095 0.000 0.861 72 R HN 0.409 nan 8.270 nan 0.000 0.440 73 K N -0.939 119.375 120.400 -0.142 0.000 2.057 73 K HA -0.164 4.160 4.320 0.006 0.000 0.206 73 K C 1.310 177.673 176.600 -0.395 0.000 1.050 73 K CA 1.802 57.914 56.287 -0.291 0.000 0.935 73 K CB 0.005 32.254 32.500 -0.419 0.000 0.715 73 K HN 0.371 nan 8.250 nan 0.000 0.439 74 H N -0.997 117.938 119.070 -0.225 0.000 2.547 74 H HA 0.211 4.771 4.556 0.006 0.000 0.272 74 H C 0.624 175.892 175.328 -0.100 0.000 0.971 74 H CA 0.436 56.365 56.048 -0.197 0.000 1.245 74 H CB 0.618 30.192 29.762 -0.313 0.000 1.440 74 H HN 0.227 nan 8.280 nan 0.000 0.540 75 G N -0.174 108.640 108.800 0.022 0.000 2.425 75 G HA2 0.263 4.227 3.960 0.006 0.000 0.302 75 G HA3 0.263 4.227 3.960 0.006 0.000 0.302 75 G C 0.508 175.419 174.900 0.018 0.000 1.159 75 G CA -0.375 44.740 45.100 0.024 0.000 0.865 75 G HN 0.107 nan 8.290 nan 0.000 0.515 76 K N -0.011 120.404 120.400 0.026 0.000 2.157 76 K HA 0.114 4.438 4.320 0.006 0.000 0.207 76 K C 1.804 178.422 176.600 0.031 0.000 1.030 76 K CA 1.071 57.371 56.287 0.022 0.000 0.965 76 K CB -0.415 32.096 32.500 0.018 0.000 0.877 76 K HN 0.616 nan 8.250 nan 0.000 0.460 77 T N -0.181 114.402 114.554 0.049 0.000 2.860 77 T HA 0.093 4.446 4.350 0.006 0.000 0.299 77 T C 0.584 175.331 174.700 0.078 0.000 1.045 77 T CA -0.355 61.784 62.100 0.065 0.000 1.071 77 T CB 0.679 69.607 68.868 0.100 0.000 0.985 77 T HN 0.097 nan 8.240 nan 0.000 0.537 78 D N -0.114 120.333 120.400 0.080 0.000 2.149 78 D HA -0.128 4.516 4.640 0.006 0.000 0.198 78 D C 1.674 178.029 176.300 0.091 0.000 0.990 78 D CA 1.577 55.627 54.000 0.084 0.000 0.839 78 D CB -0.508 40.338 40.800 0.076 0.000 0.948 78 D HN 0.899 nan 8.370 nan 0.000 0.460 79 H N 1.174 120.286 119.070 0.071 0.000 2.319 79 H HA -0.070 4.490 4.556 0.006 0.000 0.299 79 H C 1.809 177.184 175.328 0.078 0.000 1.092 79 H CA 1.963 58.086 56.048 0.124 0.000 1.302 79 H CB 0.077 29.933 29.762 0.156 0.000 1.373 79 H HN 0.151 nan 8.280 nan 0.000 0.497 80 E N 0.131 120.356 120.200 0.040 0.000 2.110 80 E HA -0.171 4.183 4.350 0.006 0.000 0.193 80 E C 2.192 178.764 176.600 -0.046 0.000 0.988 80 E CA 1.186 57.573 56.400 -0.021 0.000 0.804 80 E CB 0.042 29.768 29.700 0.043 0.000 0.745 80 E HN 0.508 nan 8.360 nan 0.000 0.458 81 K N 0.454 120.841 120.400 -0.022 0.000 2.026 81 K HA -0.134 4.190 4.320 0.006 0.000 0.208 81 K C 2.155 178.704 176.600 -0.085 0.000 1.048 81 K CA 1.156 57.428 56.287 -0.024 0.000 0.929 81 K CB -0.136 32.374 32.500 0.017 0.000 0.713 81 K HN 0.106 nan 8.250 nan 0.000 0.439 82 I N 1.273 121.738 120.570 -0.176 0.000 2.179 82 I HA -0.246 3.928 4.170 0.006 0.000 0.242 82 I C 2.368 178.331 176.117 -0.257 0.000 1.088 82 I CA 1.152 62.263 61.300 -0.314 0.000 1.357 82 I CB -0.172 37.430 38.000 -0.665 0.000 1.051 82 I HN 0.150 nan 8.210 nan 0.000 0.409 83 E N 0.777 120.831 120.200 -0.243 0.000 2.077 83 E HA -0.183 4.170 4.350 0.006 0.000 0.193 83 E C 1.894 178.470 176.600 -0.041 0.000 0.989 83 E CA 1.012 57.329 56.400 -0.138 0.000 0.800 83 E CB -0.466 29.118 29.700 -0.193 0.000 0.746 83 E HN 0.514 nan 8.360 nan 0.000 0.452 84 N N 0.869 119.564 118.700 -0.009 0.000 2.120 84 N HA -0.128 4.615 4.740 0.006 0.000 0.188 84 N C 1.814 177.414 175.510 0.150 0.000 1.024 84 N CA 1.278 54.392 53.050 0.106 0.000 0.852 84 N CB -0.147 38.417 38.487 0.127 0.000 1.003 84 N HN 0.110 nan 8.380 nan 0.000 0.424 85 A N 1.488 124.353 122.820 0.074 0.000 1.933 85 A HA -0.100 4.224 4.320 0.006 0.000 0.218 85 A C 2.321 179.910 177.584 0.008 0.000 1.175 85 A CA 1.158 53.226 52.037 0.052 0.000 0.628 85 A CB -0.439 18.547 19.000 -0.025 0.000 0.814 85 A HN 0.205 nan 8.150 nan 0.000 0.444 86 M N -0.430 119.162 119.600 -0.013 0.000 2.086 86 M HA -0.170 4.314 4.480 0.006 0.000 0.261 86 M C 1.568 177.865 176.300 -0.006 0.000 1.067 86 M CA 1.731 57.029 55.300 -0.003 0.000 1.116 86 M CB -0.780 31.823 32.600 0.006 0.000 1.348 86 M HN 0.297 nan 8.290 nan 0.000 0.407 87 D N 0.618 121.018 120.400 -0.000 0.000 2.104 87 D HA -0.163 4.480 4.640 0.006 0.000 0.194 87 D C 1.925 178.145 176.300 -0.134 0.000 0.994 87 D CA 1.406 55.389 54.000 -0.029 0.000 0.830 87 D CB -0.322 40.511 40.800 0.054 0.000 0.959 87 D HN 0.133 nan 8.370 nan 0.000 0.452 88 K N 0.796 121.098 120.400 -0.162 0.000 2.148 88 K HA 0.011 4.335 4.320 0.006 0.000 0.204 88 K C 2.091 178.576 176.600 -0.191 0.000 1.050 88 K CA 0.475 56.566 56.287 -0.326 0.000 0.942 88 K CB -0.468 31.756 32.500 -0.460 0.000 0.724 88 K HN 0.141 nan 8.250 nan 0.000 0.446 89 I N 0.409 120.945 120.570 -0.057 0.000 2.163 89 I HA -0.327 3.846 4.170 0.006 0.000 0.243 89 I C 1.990 178.180 176.117 0.123 0.000 1.085 89 I CA 1.220 62.565 61.300 0.074 0.000 1.347 89 I CB -0.264 37.819 38.000 0.138 0.000 1.044 89 I HN 0.133 nan 8.210 nan 0.000 0.408 90 L N -0.159 121.074 121.223 0.017 0.000 2.012 90 L HA -0.227 4.116 4.340 0.006 0.000 0.210 90 L C 2.572 179.392 176.870 -0.083 0.000 1.073 90 L CA 1.267 56.103 54.840 -0.006 0.000 0.748 90 L CB -0.792 41.235 42.059 -0.054 0.000 0.891 90 L HN 0.128 nan 8.230 nan 0.000 0.431 91 V N -0.684 119.059 119.914 -0.285 0.000 2.453 91 V HA -0.174 3.949 4.120 0.006 0.000 0.247 91 V C 2.536 178.408 176.094 -0.370 0.000 1.048 91 V CA 1.332 63.273 62.300 -0.597 0.000 1.049 91 V CB -0.406 30.939 31.823 -0.796 0.000 0.672 91 V HN 0.391 nan 8.190 nan 0.000 0.457 92 E N -0.091 119.947 120.200 -0.269 0.000 2.038 92 E HA -0.212 4.142 4.350 0.006 0.000 0.195 92 E C 2.141 178.490 176.600 -0.418 0.000 1.000 92 E CA 1.614 57.843 56.400 -0.284 0.000 0.803 92 E CB -0.354 29.211 29.700 -0.226 0.000 0.750 92 E HN 0.619 nan 8.360 nan 0.000 0.448 93 F N 0.768 120.546 119.950 -0.286 0.000 2.134 93 F HA -0.111 4.420 4.527 0.006 0.000 0.299 93 F C 2.550 178.174 175.800 -0.294 0.000 1.097 93 F CA 1.309 59.111 58.000 -0.330 0.000 1.264 93 F CB -0.672 38.215 39.000 -0.190 0.000 1.001 93 F HN 0.117 nan 8.300 nan 0.000 0.479 94 G N -0.886 107.943 108.800 0.048 0.000 2.440 94 G HA2 -0.238 3.725 3.960 0.006 0.000 0.218 94 G HA3 -0.238 3.725 3.960 0.006 0.000 0.218 94 G C 1.684 176.614 174.900 0.051 0.000 1.154 94 G CA 1.525 46.698 45.100 0.122 0.000 0.767 94 G HN 0.286 nan 8.290 nan 0.000 0.552 95 T N 0.922 115.488 114.554 0.021 0.000 2.720 95 T HA -0.126 4.228 4.350 0.006 0.000 0.268 95 T C 2.506 177.057 174.700 -0.248 0.000 1.037 95 T CA 1.475 63.539 62.100 -0.060 0.000 1.144 95 T CB -0.158 68.657 68.868 -0.089 0.000 0.864 95 T HN 0.176 nan 8.240 nan 0.000 0.444 96 Q N 0.474 119.969 119.800 -0.507 0.000 2.079 96 Q HA 0.095 4.439 4.340 0.006 0.000 0.200 96 Q C 2.467 178.043 176.000 -0.706 0.000 0.974 96 Q CA 0.987 56.279 55.803 -0.851 0.000 0.840 96 Q CB -0.598 27.032 28.738 -1.845 0.000 0.898 96 Q HN 0.539 nan 8.270 nan 0.000 0.430 97 I N 0.679 120.947 120.570 -0.504 0.000 2.208 97 I HA -0.285 3.889 4.170 0.006 0.000 0.245 97 I C 2.106 178.146 176.117 -0.128 0.000 1.097 97 I CA 1.003 62.183 61.300 -0.201 0.000 1.363 97 I CB -0.247 37.713 38.000 -0.067 0.000 1.051 97 I HN 0.126 nan 8.210 nan 0.000 0.413 98 L N 0.218 121.361 121.223 -0.135 0.000 2.362 98 L HA -0.158 4.185 4.340 0.006 0.000 0.219 98 L C 2.230 179.049 176.870 -0.085 0.000 1.134 98 L CA 1.008 55.789 54.840 -0.099 0.000 0.807 98 L CB -0.426 41.572 42.059 -0.101 0.000 0.927 98 L HN 0.207 nan 8.230 nan 0.000 0.447 99 K N -0.796 119.538 120.400 -0.110 0.000 2.296 99 K HA -0.030 4.293 4.320 0.006 0.000 0.200 99 K C 1.889 178.468 176.600 -0.036 0.000 1.048 99 K CA 0.614 56.857 56.287 -0.073 0.000 0.966 99 K CB 0.241 32.688 32.500 -0.089 0.000 0.754 99 K HN 0.130 nan 8.250 nan 0.000 0.466 100 V N 1.191 121.086 119.914 -0.032 0.000 2.436 100 V HA -0.047 4.077 4.120 0.006 0.000 0.240 100 V C 1.057 177.162 176.094 0.018 0.000 1.040 100 V CA 0.412 62.724 62.300 0.020 0.000 1.052 100 V CB 0.248 32.114 31.823 0.072 0.000 0.707 100 V HN 0.115 nan 8.190 nan 0.000 0.469 101 V N -0.767 119.150 119.914 0.005 0.000 2.785 101 V HA 0.383 4.506 4.120 0.006 0.000 0.300 101 V C -1.150 174.937 176.094 -0.010 0.000 1.062 101 V CA -1.271 61.033 62.300 0.007 0.000 1.029 101 V CB 0.773 32.599 31.823 0.005 0.000 1.024 101 V HN 0.223 nan 8.190 nan 0.000 0.477 102 P HA 0.187 nan 4.420 nan 0.000 0.231 102 P C 0.825 178.103 177.300 -0.036 0.000 1.168 102 P CA 1.176 64.266 63.100 -0.016 0.000 0.779 102 P CB 0.352 32.051 31.700 -0.002 0.000 0.844 103 G N 0.160 108.931 108.800 -0.047 0.000 3.434 103 G HA2 0.354 4.317 3.960 0.006 0.000 0.192 103 G HA3 0.354 4.317 3.960 0.006 0.000 0.192 103 G C -0.101 174.754 174.900 -0.075 0.000 1.704 103 G CA -0.363 44.694 45.100 -0.071 0.000 0.936 103 G HN 0.044 nan 8.290 nan 0.000 0.623 104 R N -1.745 118.707 120.500 -0.079 0.000 2.828 104 R HA 0.668 5.012 4.340 0.006 0.000 0.264 104 R C -1.500 174.751 176.300 -0.082 0.000 1.022 104 R CA -0.653 55.394 56.100 -0.089 0.000 1.021 104 R CB 2.394 32.645 30.300 -0.082 0.000 1.163 104 R HN 0.280 nan 8.270 nan 0.000 0.494 105 V N 0.722 120.571 119.914 -0.108 0.000 2.604 105 V HA 0.387 4.510 4.120 0.006 0.000 0.305 105 V C -0.870 175.179 176.094 -0.076 0.000 1.043 105 V CA -0.412 61.840 62.300 -0.080 0.000 0.888 105 V CB 2.184 33.964 31.823 -0.072 0.000 0.995 105 V HN 0.770 nan 8.190 nan 0.000 0.429 106 S N 4.185 119.860 115.700 -0.042 0.000 2.452 106 S HA 0.551 5.025 4.470 0.006 0.000 0.284 106 S C -0.187 174.403 174.600 -0.017 0.000 1.171 106 S CA -0.286 57.895 58.200 -0.032 0.000 1.064 106 S CB 1.087 64.272 63.200 -0.027 0.000 0.967 106 S HN 0.867 nan 8.310 nan 0.000 0.484 107 T N 3.045 117.600 114.554 0.001 0.000 2.792 107 T HA 0.296 4.650 4.350 0.006 0.000 0.280 107 T C -0.377 174.313 174.700 -0.017 0.000 0.990 107 T CA -0.576 61.539 62.100 0.024 0.000 0.960 107 T CB 1.290 70.243 68.868 0.142 0.000 0.939 107 T HN 0.593 nan 8.240 nan 0.000 0.439 108 E N 2.596 122.758 120.200 -0.064 0.000 2.229 108 E HA 0.356 4.710 4.350 0.006 0.000 0.283 108 E C -0.356 176.199 176.600 -0.075 0.000 1.030 108 E CA -0.557 55.782 56.400 -0.101 0.000 0.836 108 E CB 0.790 30.367 29.700 -0.205 0.000 1.068 108 E HN 0.313 nan 8.360 nan 0.000 0.401 109 V N 4.796 124.674 119.914 -0.061 0.000 2.599 109 V HA -0.114 4.010 4.120 0.006 0.000 0.300 109 V C 0.339 176.402 176.094 -0.051 0.000 1.034 109 V CA 0.078 62.352 62.300 -0.043 0.000 1.115 109 V CB 0.802 32.602 31.823 -0.039 0.000 0.934 109 V HN 0.825 nan 8.190 nan 0.000 0.485 110 D N 4.604 124.988 120.400 -0.027 0.000 4.368 110 D HA -0.145 4.499 4.640 0.006 0.000 0.202 110 D C 1.126 177.417 176.300 -0.014 0.000 1.209 110 D CA 0.879 54.873 54.000 -0.010 0.000 0.766 110 D CB 0.643 41.451 40.800 0.013 0.000 1.226 110 D HN 0.716 nan 8.370 nan 0.000 0.663 111 A N 5.190 128.006 122.820 -0.006 0.000 2.121 111 A HA -0.159 4.165 4.320 0.006 0.000 0.218 111 A C 2.108 179.700 177.584 0.015 0.000 1.154 111 A CA 0.948 52.991 52.037 0.010 0.000 0.679 111 A CB -0.080 18.978 19.000 0.098 0.000 0.795 111 A HN 0.679 nan 8.150 nan 0.000 0.458 112 R N -0.610 119.914 120.500 0.040 0.000 2.285 112 R HA 0.071 4.414 4.340 0.006 0.000 0.213 112 R C 0.712 177.046 176.300 0.056 0.000 1.068 112 R CA 0.743 56.880 56.100 0.061 0.000 1.004 112 R CB -0.252 30.088 30.300 0.067 0.000 0.873 112 R HN 0.493 nan 8.270 nan 0.000 0.467 113 L N -0.111 121.121 121.223 0.016 0.000 2.700 113 L HA 0.162 4.505 4.340 0.006 0.000 0.234 113 L C 1.292 178.132 176.870 -0.050 0.000 1.156 113 L CA -0.083 54.764 54.840 0.012 0.000 0.946 113 L CB 0.434 42.497 42.059 0.006 0.000 1.216 113 L HN 0.035 nan 8.230 nan 0.000 0.493 114 S N 0.382 115.984 115.700 -0.162 0.000 2.419 114 S HA -0.084 4.389 4.470 0.006 0.000 0.235 114 S C 1.172 175.473 174.600 -0.498 0.000 1.019 114 S CA 1.532 59.493 58.200 -0.397 0.000 0.982 114 S CB -0.185 62.634 63.200 -0.636 0.000 0.789 114 S HN 0.428 nan 8.310 nan 0.000 0.490 115 F N 0.684 120.663 119.950 0.048 0.000 2.684 115 F HA 0.349 4.880 4.527 0.007 0.000 0.298 115 F C 0.362 176.193 175.800 0.051 0.000 1.120 115 F CA -0.501 57.534 58.000 0.058 0.000 1.332 115 F CB 0.580 39.615 39.000 0.058 0.000 0.986 115 F HN -0.033 nan 8.300 nan 0.000 0.524 116 D N 1.165 121.641 120.400 0.127 0.000 2.389 116 D HA 0.086 4.730 4.640 0.006 0.000 0.256 116 D C 0.934 177.259 176.300 0.041 0.000 1.239 116 D CA -0.081 53.975 54.000 0.093 0.000 0.925 116 D CB 0.997 41.845 40.800 0.081 0.000 1.145 116 D HN 0.069 nan 8.370 nan 0.000 0.542 117 K N 3.348 123.771 120.400 0.038 0.000 2.009 117 K HA -0.194 4.129 4.320 0.006 0.000 0.210 117 K C 1.681 178.281 176.600 -0.001 0.000 1.049 117 K CA 1.089 57.374 56.287 -0.003 0.000 0.929 117 K CB 0.208 32.700 32.500 -0.013 0.000 0.714 117 K HN 0.231 nan 8.250 nan 0.000 0.440 118 K N 0.027 120.437 120.400 0.017 0.000 2.032 118 K HA -0.157 4.166 4.320 0.006 0.000 0.209 118 K C 1.978 178.583 176.600 0.008 0.000 1.048 118 K CA 1.494 57.790 56.287 0.015 0.000 0.927 118 K CB -0.241 32.274 32.500 0.024 0.000 0.712 118 K HN 0.262 nan 8.250 nan 0.000 0.441 119 A N 0.247 123.075 122.820 0.013 0.000 1.969 119 A HA -0.103 4.221 4.320 0.006 0.000 0.218 119 A C 2.135 179.716 177.584 -0.004 0.000 1.169 119 A CA 1.981 54.023 52.037 0.007 0.000 0.635 119 A CB -0.794 18.218 19.000 0.019 0.000 0.810 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 T N -0.286 114.262 114.554 -0.010 0.000 2.737 120 T HA -0.109 4.245 4.350 0.006 0.000 0.265 120 T C 1.919 176.601 174.700 -0.030 0.000 1.038 120 T CA 1.567 63.652 62.100 -0.024 0.000 1.144 120 T CB -0.425 68.419 68.868 -0.040 0.000 0.866 120 T HN 0.161 nan 8.240 nan 0.000 0.434 121 V N 1.788 121.684 119.914 -0.030 0.000 2.255 121 V HA -0.238 3.886 4.120 0.006 0.000 0.247 121 V C 2.466 178.522 176.094 -0.064 0.000 1.051 121 V CA 1.705 63.980 62.300 -0.042 0.000 1.018 121 V CB -0.535 31.280 31.823 -0.013 0.000 0.641 121 V HN 0.491 nan 8.190 nan 0.000 0.445 122 K N -0.024 120.352 120.400 -0.040 0.000 2.063 122 K HA -0.251 4.072 4.320 0.006 0.000 0.208 122 K C 2.258 178.851 176.600 -0.012 0.000 1.048 122 K CA 1.620 57.885 56.287 -0.037 0.000 0.928 122 K CB -0.237 32.248 32.500 -0.024 0.000 0.713 122 K HN 0.232 nan 8.250 nan 0.000 0.442 123 K N 1.296 121.693 120.400 -0.004 0.000 2.057 123 K HA -0.077 4.246 4.320 0.006 0.000 0.207 123 K C 1.909 178.530 176.600 0.036 0.000 1.049 123 K CA 1.463 57.767 56.287 0.028 0.000 0.931 123 K CB -0.389 32.118 32.500 0.012 0.000 0.714 123 K HN 0.136 nan 8.250 nan 0.000 0.440 124 A N 0.584 123.399 122.820 -0.008 0.000 1.908 124 A HA -0.127 4.197 4.320 0.006 0.000 0.218 124 A C 2.219 179.779 177.584 -0.039 0.000 1.181 124 A CA 1.680 53.703 52.037 -0.023 0.000 0.627 124 A CB -0.752 18.220 19.000 -0.046 0.000 0.818 124 A HN 0.317 nan 8.150 nan 0.000 0.445 125 L N -1.663 119.514 121.223 -0.076 0.000 2.046 125 L HA -0.214 4.130 4.340 0.006 0.000 0.208 125 L C 2.637 179.494 176.870 -0.021 0.000 1.077 125 L CA 1.773 56.550 54.840 -0.104 0.000 0.747 125 L CB -0.618 41.331 42.059 -0.184 0.000 0.896 125 L HN 0.629 nan 8.230 nan 0.000 0.432 126 H N 0.261 119.290 119.070 -0.070 0.000 2.321 126 H HA -0.146 4.414 4.556 0.006 0.000 0.300 126 H C 2.154 177.451 175.328 -0.052 0.000 1.087 126 H CA 1.846 57.861 56.048 -0.054 0.000 1.319 126 H CB -0.034 29.700 29.762 -0.047 0.000 1.379 126 H HN 0.185 nan 8.280 nan 0.000 0.501 127 I N -0.091 120.429 120.570 -0.083 0.000 2.226 127 I HA -0.255 3.919 4.170 0.006 0.000 0.245 127 I C 1.957 178.056 176.117 -0.030 0.000 1.100 127 I CA 0.739 61.969 61.300 -0.117 0.000 1.374 127 I CB -0.212 37.788 38.000 0.002 0.000 1.057 127 I HN 0.313 nan 8.210 nan 0.000 0.413 128 I N 0.885 121.467 120.570 0.020 0.000 2.226 128 I HA -0.279 3.894 4.170 0.006 0.000 0.245 128 I C 2.538 178.657 176.117 0.003 0.000 1.100 128 I CA 1.569 62.900 61.300 0.053 0.000 1.374 128 I CB -1.110 36.880 38.000 -0.016 0.000 1.057 128 I HN 0.220 nan 8.210 nan 0.000 0.413 129 K N 1.462 121.817 120.400 -0.075 0.000 2.026 129 K HA -0.118 4.206 4.320 0.006 0.000 0.208 129 K C 2.116 178.631 176.600 -0.141 0.000 1.048 129 K CA 1.372 57.603 56.287 -0.094 0.000 0.929 129 K CB -0.515 31.929 32.500 -0.092 0.000 0.713 129 K HN 0.235 nan 8.250 nan 0.000 0.439 130 L N -0.493 120.562 121.223 -0.279 0.000 2.042 130 L HA -0.224 4.120 4.340 0.006 0.000 0.210 130 L C 2.163 178.880 176.870 -0.256 0.000 1.076 130 L CA 1.453 56.092 54.840 -0.335 0.000 0.749 130 L CB -0.546 41.207 42.059 -0.511 0.000 0.893 130 L HN 0.221 nan 8.230 nan 0.000 0.432 131 Y N 0.281 120.479 120.300 -0.170 0.000 2.181 131 Y HA -0.282 4.272 4.550 0.006 0.000 0.288 131 Y C 2.723 178.561 175.900 -0.103 0.000 1.146 131 Y CA 1.614 59.636 58.100 -0.131 0.000 1.164 131 Y CB -0.354 38.038 38.460 -0.114 0.000 0.982 131 Y HN 0.093 nan 8.280 nan 0.000 0.515 132 K N 0.232 120.671 120.400 0.065 0.000 2.063 132 K HA -0.210 4.113 4.320 0.006 0.000 0.208 132 K C 1.492 178.092 176.600 0.000 0.000 1.048 132 K CA 1.987 58.286 56.287 0.020 0.000 0.928 132 K CB -0.185 32.316 32.500 0.001 0.000 0.713 132 K HN 0.192 nan 8.250 nan 0.000 0.442 133 D N 0.290 120.675 120.400 -0.024 0.000 2.149 133 D HA -0.151 4.492 4.640 0.006 0.000 0.198 133 D C 1.508 177.795 176.300 -0.022 0.000 0.990 133 D CA 1.380 55.367 54.000 -0.022 0.000 0.839 133 D CB -0.115 40.665 40.800 -0.033 0.000 0.948 133 D HN 0.385 nan 8.370 nan 0.000 0.460 134 A N -0.528 122.268 122.820 -0.040 0.000 2.238 134 A HA 0.398 4.722 4.320 0.006 0.000 0.208 134 A C 1.744 179.326 177.584 -0.003 0.000 1.177 134 A CA 1.100 53.116 52.037 -0.035 0.000 0.804 134 A CB -0.150 18.806 19.000 -0.073 0.000 0.823 134 A HN 0.262 nan 8.150 nan 0.000 0.482 135 G N -1.760 107.044 108.800 0.007 0.000 2.141 135 G HA2 -0.175 3.788 3.960 0.006 0.000 0.231 135 G HA3 -0.175 3.788 3.960 0.006 0.000 0.231 135 G C 0.070 174.975 174.900 0.008 0.000 0.984 135 G CA 0.083 45.187 45.100 0.006 0.000 0.660 135 G HN 0.749 nan 8.290 nan 0.000 0.525 136 V N 2.932 122.864 119.914 0.031 0.000 2.432 136 V HA 0.495 4.619 4.120 0.006 0.000 0.275 136 V C -1.245 174.835 176.094 -0.022 0.000 1.043 136 V CA -1.413 60.892 62.300 0.009 0.000 0.925 136 V CB 1.527 33.384 31.823 0.057 0.000 0.985 136 V HN 0.246 nan 8.190 nan 0.000 0.466 137 P HA 0.175 nan 4.420 nan 0.000 0.276 137 P C 0.389 177.637 177.300 -0.087 0.000 1.230 137 P CA -0.536 62.533 63.100 -0.051 0.000 0.776 137 P CB 0.736 32.412 31.700 -0.041 0.000 0.888 138 K N 2.394 122.749 120.400 -0.075 0.000 2.280 138 K HA -0.131 4.193 4.320 0.006 0.000 0.202 138 K C 1.061 177.610 176.600 -0.086 0.000 1.047 138 K CA 1.114 57.339 56.287 -0.104 0.000 0.942 138 K CB -0.223 32.222 32.500 -0.092 0.000 0.739 138 K HN 0.214 nan 8.250 nan 0.000 0.457 139 E N 1.270 121.450 120.200 -0.033 0.000 2.333 139 E HA -0.100 4.253 4.350 0.006 0.000 0.198 139 E C 1.535 178.138 176.600 0.005 0.000 1.007 139 E CA 0.740 57.172 56.400 0.054 0.000 0.845 139 E CB 0.044 29.778 29.700 0.056 0.000 0.766 139 E HN 0.437 nan 8.360 nan 0.000 0.507 140 R N 0.319 120.772 120.500 -0.078 0.000 2.310 140 R HA 0.116 4.460 4.340 0.006 0.000 0.202 140 R C 0.166 176.354 176.300 -0.187 0.000 0.933 140 R CA 0.051 56.078 56.100 -0.121 0.000 1.054 140 R CB 0.697 30.916 30.300 -0.136 0.000 0.985 140 R HN -0.118 nan 8.270 nan 0.000 0.489 141 V N 1.822 121.614 119.914 -0.204 0.000 2.513 141 V HA 0.333 4.457 4.120 0.006 0.000 0.299 141 V C -0.243 175.786 176.094 -0.109 0.000 1.035 141 V CA -0.749 61.390 62.300 -0.269 0.000 0.889 141 V CB 2.222 33.764 31.823 -0.468 0.000 0.988 141 V HN 0.079 nan 8.190 nan 0.000 0.440 142 L N 5.174 126.346 121.223 -0.084 0.000 2.296 142 L HA 0.525 4.869 4.340 0.006 0.000 0.286 142 L C -0.527 176.328 176.870 -0.026 0.000 1.023 142 L CA -0.551 54.275 54.840 -0.024 0.000 0.812 142 L CB 1.594 43.644 42.059 -0.015 0.000 1.223 142 L HN 0.412 nan 8.230 nan 0.000 0.421 143 I N 3.679 124.241 120.570 -0.012 0.000 2.337 143 I HA 0.157 4.331 4.170 0.006 0.000 0.291 143 I C 0.360 176.466 176.117 -0.018 0.000 1.046 143 I CA -0.117 61.175 61.300 -0.013 0.000 1.324 143 I CB 0.928 38.919 38.000 -0.016 0.000 1.409 143 I HN 0.576 nan 8.210 nan 0.000 0.494 144 K N 7.198 127.581 120.400 -0.028 0.000 2.258 144 K HA 0.603 4.927 4.320 0.006 0.000 0.284 144 K C -0.904 175.665 176.600 -0.051 0.000 1.051 144 K CA -0.286 55.979 56.287 -0.037 0.000 0.923 144 K CB 0.841 33.309 32.500 -0.053 0.000 1.046 144 K HN 0.495 nan 8.250 nan 0.000 0.474 145 I N 3.233 123.775 120.570 -0.046 0.000 2.569 145 I HA 0.277 4.451 4.170 0.006 0.000 0.290 145 I C -0.254 175.828 176.117 -0.059 0.000 1.088 145 I CA -1.098 60.166 61.300 -0.059 0.000 1.047 145 I CB 2.045 40.007 38.000 -0.063 0.000 1.237 145 I HN 0.652 nan 8.210 nan 0.000 0.421 146 A N 3.638 126.419 122.820 -0.066 0.000 2.511 146 A HA 0.222 4.545 4.320 0.006 0.000 0.242 146 A C 0.623 178.160 177.584 -0.079 0.000 1.069 146 A CA 0.088 52.087 52.037 -0.064 0.000 0.763 146 A CB 0.075 19.032 19.000 -0.072 0.000 1.001 146 A HN 0.725 nan 8.150 nan 0.000 0.498 147 S N 1.895 117.558 115.700 -0.062 0.000 2.994 147 S HA 0.163 4.636 4.470 0.006 0.000 0.247 147 S C 0.943 175.569 174.600 0.043 0.000 1.323 147 S CA 0.268 58.448 58.200 -0.033 0.000 1.246 147 S CB -1.083 62.095 63.200 -0.037 0.000 0.994 147 S HN 0.984 nan 8.310 nan 0.000 0.484 148 T N -1.486 113.074 114.554 0.010 0.000 2.754 148 T HA 0.101 4.454 4.350 0.006 0.000 0.286 148 T C 1.083 175.849 174.700 0.109 0.000 0.997 148 T CA -0.786 61.383 62.100 0.116 0.000 0.982 148 T CB 0.569 69.441 68.868 0.007 0.000 1.027 148 T HN 0.567 nan 8.240 nan 0.000 0.529 149 W N 1.138 122.449 121.300 0.019 0.000 2.335 149 W HA -0.193 4.473 4.660 0.010 0.000 0.311 149 W C 1.608 178.040 176.519 -0.144 0.000 1.213 149 W CA 1.945 59.149 57.345 -0.235 0.000 1.274 149 W CB -0.313 29.076 29.460 -0.117 0.000 1.148 149 W HN 0.842 nan 8.180 nan 0.000 0.498 150 E N -0.146 120.074 120.200 0.034 0.000 2.077 150 E HA -0.131 4.222 4.350 0.006 0.000 0.193 150 E C 2.475 178.978 176.600 -0.162 0.000 0.989 150 E CA 1.945 58.311 56.400 -0.057 0.000 0.800 150 E CB -1.147 28.609 29.700 0.093 0.000 0.746 150 E HN 0.346 nan 8.360 nan 0.000 0.452 151 G N 0.613 109.327 108.800 -0.143 0.000 2.418 151 G HA2 -0.230 3.734 3.960 0.006 0.000 0.217 151 G HA3 -0.230 3.734 3.960 0.006 0.000 0.217 151 G C 1.627 176.412 174.900 -0.190 0.000 1.158 151 G CA 0.807 45.819 45.100 -0.147 0.000 0.771 151 G HN 0.173 nan 8.290 nan 0.000 0.545 152 I N 0.224 120.632 120.570 -0.270 0.000 2.202 152 I HA -0.167 4.007 4.170 0.006 0.000 0.242 152 I C 2.961 178.848 176.117 -0.382 0.000 1.091 152 I CA 0.911 62.017 61.300 -0.325 0.000 1.368 152 I CB -0.164 37.586 38.000 -0.416 0.000 1.058 152 I HN 0.109 nan 8.210 nan 0.000 0.410 153 Q N 0.669 120.150 119.800 -0.531 0.000 2.124 153 Q HA -0.132 4.212 4.340 0.006 0.000 0.202 153 Q C 2.450 178.306 176.000 -0.239 0.000 0.977 153 Q CA 1.700 57.233 55.803 -0.450 0.000 0.850 153 Q CB -0.462 27.942 28.738 -0.556 0.000 0.901 153 Q HN 0.574 nan 8.270 nan 0.000 0.429 154 A N 1.254 123.959 122.820 -0.191 0.000 1.877 154 A HA -0.105 4.219 4.320 0.006 0.000 0.216 154 A C 2.371 179.903 177.584 -0.086 0.000 1.186 154 A CA 2.026 53.999 52.037 -0.107 0.000 0.620 154 A CB -0.784 18.163 19.000 -0.089 0.000 0.822 154 A HN 0.365 nan 8.150 nan 0.000 0.443 155 A N -0.455 122.302 122.820 -0.105 0.000 1.883 155 A HA -0.214 4.109 4.320 0.006 0.000 0.217 155 A C 2.261 179.804 177.584 -0.069 0.000 1.186 155 A CA 1.863 53.854 52.037 -0.076 0.000 0.624 155 A CB -0.590 18.360 19.000 -0.083 0.000 0.822 155 A HN 0.547 nan 8.150 nan 0.000 0.444 156 R N -0.371 120.063 120.500 -0.111 0.000 2.096 156 R HA -0.239 4.105 4.340 0.006 0.000 0.240 156 R C 2.281 178.543 176.300 -0.063 0.000 1.139 156 R CA 2.121 58.161 56.100 -0.100 0.000 0.952 156 R CB -0.292 29.917 30.300 -0.152 0.000 0.854 156 R HN 0.780 nan 8.270 nan 0.000 0.436 157 E N 0.168 120.336 120.200 -0.055 0.000 2.047 157 E HA -0.174 4.180 4.350 0.006 0.000 0.191 157 E C 2.170 178.795 176.600 0.041 0.000 0.987 157 E CA 0.971 57.361 56.400 -0.017 0.000 0.799 157 E CB -0.069 29.634 29.700 0.004 0.000 0.752 157 E HN 0.357 nan 8.360 nan 0.000 0.449 158 L N 1.065 122.326 121.223 0.064 0.000 2.012 158 L HA -0.215 4.128 4.340 0.006 0.000 0.210 158 L C 2.684 179.583 176.870 0.047 0.000 1.073 158 L CA 1.284 56.186 54.840 0.104 0.000 0.748 158 L CB -0.405 41.667 42.059 0.023 0.000 0.891 158 L HN 0.187 nan 8.230 nan 0.000 0.431 159 E N -0.591 119.616 120.200 0.011 0.000 2.031 159 E HA -0.216 4.138 4.350 0.006 0.000 0.193 159 E C 2.240 178.837 176.600 -0.005 0.000 0.994 159 E CA 1.496 57.904 56.400 0.014 0.000 0.800 159 E CB -0.447 29.272 29.700 0.033 0.000 0.752 159 E HN 0.311 nan 8.360 nan 0.000 0.447 160 V N 1.064 120.964 119.914 -0.023 0.000 2.535 160 V HA -0.120 4.004 4.120 0.006 0.000 0.246 160 V C 2.361 178.404 176.094 -0.086 0.000 1.045 160 V CA 1.649 63.924 62.300 -0.041 0.000 1.058 160 V CB -0.063 31.736 31.823 -0.039 0.000 0.689 160 V HN 0.128 nan 8.190 nan 0.000 0.461 161 K N -1.134 119.181 120.400 -0.142 0.000 2.098 161 K HA -0.090 4.234 4.320 0.006 0.000 0.203 161 K C 1.710 178.070 176.600 -0.399 0.000 1.051 161 K CA 1.603 57.703 56.287 -0.311 0.000 0.957 161 K CB -0.075 32.153 32.500 -0.453 0.000 0.738 161 K HN 0.671 nan 8.250 nan 0.000 0.447 162 H N -1.711 117.327 119.070 -0.052 0.000 2.705 162 H HA 0.247 4.806 4.556 0.006 0.000 0.269 162 H C 0.521 175.790 175.328 -0.099 0.000 0.998 162 H CA 0.369 56.378 56.048 -0.064 0.000 1.193 162 H CB 1.365 31.091 29.762 -0.061 0.000 1.485 162 H HN 0.462 nan 8.280 nan 0.000 0.521 163 G N 1.510 110.290 108.800 -0.034 0.000 2.283 163 G HA2 -0.304 3.659 3.960 0.006 0.000 0.280 163 G HA3 -0.304 3.659 3.960 0.006 0.000 0.280 163 G C -0.057 174.646 174.900 -0.328 0.000 1.029 163 G CA 0.302 45.320 45.100 -0.137 0.000 0.840 163 G HN 0.376 nan 8.290 nan 0.000 0.505 164 I N 1.438 121.876 120.570 -0.219 0.000 2.321 164 I HA 0.290 4.464 4.170 0.006 0.000 0.291 164 I C 0.331 176.313 176.117 -0.225 0.000 0.998 164 I CA -1.043 60.102 61.300 -0.258 0.000 1.227 164 I CB 0.837 38.774 38.000 -0.105 0.000 1.368 164 I HN 0.067 nan 8.210 nan 0.000 0.466 165 H N 5.007 124.062 119.070 -0.025 0.000 2.548 165 H HA 0.321 4.881 4.556 0.006 0.000 0.331 165 H C -0.553 174.755 175.328 -0.034 0.000 1.093 165 H CA -0.620 55.410 56.048 -0.030 0.000 1.367 165 H CB 1.261 31.001 29.762 -0.037 0.000 1.455 165 H HN 0.529 nan 8.280 nan 0.000 0.519 166 C N 2.921 122.281 119.300 0.099 0.000 2.493 166 C HA 0.282 4.745 4.460 0.006 0.000 0.326 166 C C 0.737 175.743 174.990 0.025 0.000 1.200 166 C CA -0.880 58.158 59.018 0.034 0.000 1.739 166 C CB 1.231 28.974 27.740 0.005 0.000 2.300 166 C HN 0.783 nan 8.230 nan 0.000 0.500 167 N N 2.530 121.236 118.700 0.010 0.000 2.518 167 N HA 0.360 5.104 4.740 0.006 0.000 0.254 167 N C -0.942 174.572 175.510 0.006 0.000 0.979 167 N CA -0.297 52.760 53.050 0.012 0.000 0.930 167 N CB 0.576 39.067 38.487 0.007 0.000 1.152 167 N HN 0.516 nan 8.380 nan 0.000 0.505 168 M N 1.975 121.580 119.600 0.009 0.000 2.143 168 M HA 0.203 4.687 4.480 0.006 0.000 0.348 168 M C 0.734 177.035 176.300 0.002 0.000 1.375 168 M CA -0.110 55.185 55.300 -0.008 0.000 1.124 168 M CB -0.080 32.510 32.600 -0.016 0.000 1.669 168 M HN 0.436 nan 8.290 nan 0.000 0.469 169 T N 2.447 116.998 114.554 -0.006 0.000 2.870 169 T HA 0.686 5.040 4.350 0.006 0.000 0.277 169 T C 0.580 175.168 174.700 -0.186 0.000 1.000 169 T CA -0.600 61.518 62.100 0.031 0.000 0.982 169 T CB 0.679 69.636 68.868 0.147 0.000 1.249 169 T HN 0.750 nan 8.240 nan 0.000 0.589 170 L N 0.457 121.348 121.223 -0.553 0.000 3.739 170 L HA -0.147 4.196 4.340 0.006 0.000 0.442 170 L C -0.280 176.048 176.870 -0.902 0.000 1.241 170 L CA 0.066 54.318 54.840 -0.980 0.000 0.819 170 L CB -1.494 40.423 42.059 -0.237 0.000 1.679 170 L HN 0.450 nan 8.230 nan 0.000 0.889 171 L N -0.503 120.131 121.223 -0.982 0.000 2.276 171 L HA 0.400 4.743 4.340 0.006 0.000 0.286 171 L C 0.462 176.923 176.870 -0.681 0.000 1.024 171 L CA -0.231 54.288 54.840 -0.536 0.000 0.826 171 L CB 0.652 42.578 42.059 -0.222 0.000 1.211 171 L HN 0.069 nan 8.230 nan 0.000 0.422 172 F N 1.433 121.308 119.950 -0.125 0.000 2.746 172 F HA 0.260 4.790 4.527 0.006 0.000 0.320 172 F C 0.765 176.518 175.800 -0.079 0.000 1.097 172 F CA -0.335 57.600 58.000 -0.107 0.000 1.195 172 F CB 0.607 39.505 39.000 -0.170 0.000 1.056 172 F HN 0.463 nan 8.300 nan 0.000 0.562 173 S N -1.489 114.247 115.700 0.059 0.000 2.569 173 S HA 0.325 4.799 4.470 0.006 0.000 0.280 173 S C 0.290 174.911 174.600 0.034 0.000 1.111 173 S CA -0.645 57.574 58.200 0.032 0.000 0.887 173 S CB 1.177 64.349 63.200 -0.048 0.000 1.095 173 S HN 0.069 nan 8.310 nan 0.000 0.476 174 F N 2.597 122.497 119.950 -0.084 0.000 2.161 174 F HA -0.079 4.451 4.527 0.005 0.000 0.300 174 F C 2.325 178.060 175.800 -0.107 0.000 1.089 174 F CA 2.462 60.406 58.000 -0.092 0.000 1.282 174 F CB -0.972 37.977 39.000 -0.083 0.000 1.010 174 F HN 0.741 nan 8.300 nan 0.000 0.485 175 T N 0.207 114.651 114.554 -0.183 0.000 2.665 175 T HA -0.290 4.064 4.350 0.006 0.000 0.268 175 T C 1.846 176.366 174.700 -0.301 0.000 1.035 175 T CA 2.006 63.802 62.100 -0.507 0.000 1.151 175 T CB -0.419 67.988 68.868 -0.768 0.000 0.862 175 T HN 0.415 nan 8.240 nan 0.000 0.438 176 Q N 0.484 120.208 119.800 -0.127 0.000 2.084 176 Q HA 0.005 4.349 4.340 0.006 0.000 0.202 176 Q C 2.750 178.754 176.000 0.008 0.000 0.978 176 Q CA 1.374 57.227 55.803 0.083 0.000 0.844 176 Q CB -0.351 28.420 28.738 0.054 0.000 0.898 176 Q HN 0.568 nan 8.270 nan 0.000 0.426 177 A N 0.256 123.027 122.820 -0.082 0.000 1.908 177 A HA -0.158 4.166 4.320 0.006 0.000 0.218 177 A C 2.319 179.886 177.584 -0.029 0.000 1.181 177 A CA 1.414 53.424 52.037 -0.046 0.000 0.627 177 A CB -0.718 18.206 19.000 -0.125 0.000 0.818 177 A HN 0.219 nan 8.150 nan 0.000 0.445 178 V N -0.200 119.558 119.914 -0.260 0.000 2.261 178 V HA -0.246 3.878 4.120 0.006 0.000 0.246 178 V C 3.084 179.155 176.094 -0.038 0.000 1.047 178 V CA 1.967 64.143 62.300 -0.207 0.000 1.015 178 V CB -1.301 30.388 31.823 -0.224 0.000 0.642 178 V HN 0.623 nan 8.190 nan 0.000 0.446 179 A N -0.957 121.914 122.820 0.084 0.000 1.908 179 A HA -0.295 4.029 4.320 0.006 0.000 0.218 179 A C 2.370 179.913 177.584 -0.068 0.000 1.181 179 A CA 2.404 54.484 52.037 0.071 0.000 0.627 179 A CB -1.236 17.825 19.000 0.101 0.000 0.818 179 A HN 0.601 nan 8.150 nan 0.000 0.445 180 C N -1.180 118.086 119.300 -0.057 0.000 2.413 180 C HA 0.021 4.484 4.460 0.006 0.000 0.276 180 C C 3.342 178.249 174.990 -0.138 0.000 1.248 180 C CA 0.863 59.839 59.018 -0.071 0.000 1.742 180 C CB -1.392 26.353 27.740 0.009 0.000 2.017 180 C HN 0.712 nan 8.230 nan 0.000 0.481 181 A N 0.421 123.086 122.820 -0.258 0.000 1.902 181 A HA -0.203 4.121 4.320 0.006 0.000 0.217 181 A C 1.996 179.284 177.584 -0.493 0.000 1.181 181 A CA 1.676 53.336 52.037 -0.628 0.000 0.623 181 A CB -0.567 17.627 19.000 -1.344 0.000 0.818 181 A HN 0.728 nan 8.150 nan 0.000 0.443 182 E N -0.345 119.652 120.200 -0.339 0.000 2.204 182 E HA -0.036 4.318 4.350 0.006 0.000 0.194 182 E C 1.933 178.489 176.600 -0.072 0.000 0.989 182 E CA 0.725 57.053 56.400 -0.119 0.000 0.824 182 E CB -0.209 29.471 29.700 -0.034 0.000 0.756 182 E HN 0.612 nan 8.360 nan 0.000 0.477 183 A N 1.243 123.997 122.820 -0.109 0.000 2.235 183 A HA -0.067 4.256 4.320 0.006 0.000 0.208 183 A C 0.362 177.904 177.584 -0.070 0.000 1.172 183 A CA 0.049 52.025 52.037 -0.102 0.000 0.786 183 A CB -0.080 18.832 19.000 -0.146 0.000 0.804 183 A HN 0.206 nan 8.150 nan 0.000 0.479 184 N N -0.929 117.734 118.700 -0.062 0.000 2.754 184 N HA -0.137 4.606 4.740 0.006 0.000 0.248 184 N C 0.193 175.691 175.510 -0.020 0.000 1.093 184 N CA 1.008 54.041 53.050 -0.028 0.000 0.699 184 N CB -2.283 36.202 38.487 -0.003 0.000 1.016 184 N HN 0.875 nan 8.380 nan 0.000 0.552 185 V N -2.782 117.111 119.914 -0.036 0.000 2.924 185 V HA 0.246 4.370 4.120 0.006 0.000 0.305 185 V C 1.732 177.832 176.094 0.008 0.000 1.073 185 V CA 0.306 62.601 62.300 -0.008 0.000 1.098 185 V CB 1.199 33.012 31.823 -0.016 0.000 1.000 185 V HN 0.204 nan 8.190 nan 0.000 0.484 186 T N 3.602 118.170 114.554 0.024 0.000 2.812 186 T HA 0.137 4.491 4.350 0.006 0.000 0.264 186 T C 0.409 175.117 174.700 0.013 0.000 1.042 186 T CA 1.894 63.988 62.100 -0.009 0.000 1.140 186 T CB -0.304 68.537 68.868 -0.046 0.000 0.870 186 T HN 0.667 nan 8.240 nan 0.000 0.445 187 L N 0.671 121.916 121.223 0.036 0.000 2.472 187 L HA 0.607 4.950 4.340 0.006 0.000 0.260 187 L C -1.738 175.176 176.870 0.073 0.000 0.963 187 L CA -1.215 53.662 54.840 0.062 0.000 0.829 187 L CB 1.841 43.922 42.059 0.036 0.000 1.348 187 L HN 0.192 nan 8.230 nan 0.000 0.408 188 I N -0.056 120.577 120.570 0.105 0.000 2.603 188 I HA 0.632 4.805 4.170 0.006 0.000 0.300 188 I C -0.639 175.513 176.117 0.058 0.000 1.017 188 I CA -0.438 60.910 61.300 0.079 0.000 1.098 188 I CB 2.242 40.300 38.000 0.096 0.000 1.279 188 I HN 0.467 nan 8.210 nan 0.000 0.437 189 S N 5.182 120.914 115.700 0.054 0.000 2.252 189 S HA 0.380 4.854 4.470 0.006 0.000 0.180 189 S C -2.488 172.176 174.600 0.106 0.000 1.534 189 S CA -1.067 57.173 58.200 0.067 0.000 1.141 189 S CB 0.087 63.345 63.200 0.098 0.000 1.122 189 S HN 0.547 nan 8.310 nan 0.000 0.475 190 P HA 0.144 nan 4.420 nan 0.000 0.267 190 P C -0.781 176.547 177.300 0.048 0.000 1.205 190 P CA -0.255 62.850 63.100 0.008 0.000 0.765 190 P CB 0.246 31.921 31.700 -0.042 0.000 0.828 191 F N 2.477 122.226 119.950 -0.336 0.000 2.424 191 F HA 0.053 4.584 4.527 0.007 0.000 0.356 191 F C 1.640 177.333 175.800 -0.178 0.000 1.110 191 F CA -0.405 57.432 58.000 -0.271 0.000 1.161 191 F CB 0.513 39.335 39.000 -0.297 0.000 1.115 191 F HN 0.071 nan 8.300 nan 0.000 0.507 192 V N 3.234 123.031 119.914 -0.195 0.000 2.331 192 V HA -0.061 4.062 4.120 0.006 0.000 0.242 192 V C 2.225 178.281 176.094 -0.064 0.000 1.034 192 V CA 1.965 64.143 62.300 -0.203 0.000 1.027 192 V CB -0.972 30.551 31.823 -0.500 0.000 0.667 192 V HN 0.932 nan 8.190 nan 0.000 0.457 193 G N -0.038 108.715 108.800 -0.078 0.000 2.402 193 G HA2 -0.186 3.778 3.960 0.006 0.000 0.216 193 G HA3 -0.186 3.778 3.960 0.006 0.000 0.216 193 G C 1.732 176.694 174.900 0.104 0.000 1.162 193 G CA 0.438 45.550 45.100 0.020 0.000 0.777 193 G HN 0.395 nan 8.290 nan 0.000 0.539 194 R N -0.127 120.487 120.500 0.191 0.000 2.115 194 R HA 0.072 4.415 4.340 0.006 0.000 0.230 194 R C 2.515 178.916 176.300 0.168 0.000 1.111 194 R CA 0.824 57.059 56.100 0.224 0.000 0.976 194 R CB -0.352 30.201 30.300 0.423 0.000 0.870 194 R HN 0.397 nan 8.270 nan 0.000 0.445 195 I N 0.647 121.346 120.570 0.215 0.000 2.142 195 I HA -0.296 3.877 4.170 0.006 0.000 0.240 195 I C 2.763 178.996 176.117 0.194 0.000 1.078 195 I CA 1.059 62.463 61.300 0.173 0.000 1.343 195 I CB -0.316 37.801 38.000 0.195 0.000 1.046 195 I HN 0.202 nan 8.210 nan 0.000 0.405 196 M N 0.956 120.640 119.600 0.141 0.000 2.108 196 M HA -0.252 4.232 4.480 0.006 0.000 0.261 196 M C 1.706 178.107 176.300 0.169 0.000 1.066 196 M CA 2.091 57.459 55.300 0.113 0.000 1.107 196 M CB -0.866 31.769 32.600 0.058 0.000 1.356 196 M HN 0.182 nan 8.290 nan 0.000 0.406 197 D N 0.024 120.505 120.400 0.135 0.000 2.106 197 D HA -0.221 4.423 4.640 0.006 0.000 0.191 197 D C 1.755 178.106 176.300 0.085 0.000 0.997 197 D CA 1.557 55.620 54.000 0.105 0.000 0.834 197 D CB -0.732 40.115 40.800 0.077 0.000 0.956 197 D HN 0.489 nan 8.370 nan 0.000 0.448 198 F N 0.257 120.142 119.950 -0.110 0.000 2.046 198 F HA -0.286 4.244 4.527 0.004 0.000 0.297 198 F C 2.251 177.932 175.800 -0.199 0.000 1.123 198 F CA 1.611 59.462 58.000 -0.248 0.000 1.199 198 F CB -0.547 38.163 39.000 -0.483 0.000 0.972 198 F HN 0.007 nan 8.300 nan 0.000 0.474 199 Y N 0.083 120.538 120.300 0.259 0.000 2.314 199 Y HA -0.145 4.408 4.550 0.005 0.000 0.293 199 Y C 2.510 178.534 175.900 0.206 0.000 1.129 199 Y CA 1.376 59.596 58.100 0.200 0.000 1.201 199 Y CB -0.480 38.106 38.460 0.209 0.000 0.999 199 Y HN 0.054 nan 8.280 nan 0.000 0.541 200 K N 0.932 121.562 120.400 0.383 0.000 2.097 200 K HA -0.072 4.251 4.320 0.006 0.000 0.206 200 K C 1.099 177.746 176.600 0.078 0.000 1.049 200 K CA 0.736 57.196 56.287 0.288 0.000 0.933 200 K CB -0.195 32.457 32.500 0.253 0.000 0.717 200 K HN 0.208 nan 8.250 nan 0.000 0.442 208 T N -1.296 113.369 114.554 0.185 0.000 2.828 208 T HA 0.538 4.891 4.350 0.006 0.000 0.290 208 T C 1.245 176.014 174.700 0.115 0.000 1.019 208 T CA -0.007 62.163 62.100 0.115 0.000 1.031 208 T CB 1.615 70.529 68.868 0.077 0.000 1.001 208 T HN 0.883 nan 8.240 nan 0.000 0.531 209 A N 0.749 123.616 122.820 0.078 0.000 1.978 209 A HA -0.065 4.259 4.320 0.006 0.000 0.220 209 A C 2.281 179.892 177.584 0.046 0.000 1.170 209 A CA 1.166 53.240 52.037 0.062 0.000 0.636 209 A CB -0.707 18.323 19.000 0.050 0.000 0.810 209 A HN 0.878 nan 8.150 nan 0.000 0.448 210 E N -0.506 119.721 120.200 0.045 0.000 2.216 210 E HA -0.083 4.270 4.350 0.006 0.000 0.192 210 E C 1.981 178.599 176.600 0.030 0.000 0.988 210 E CA 1.617 58.036 56.400 0.032 0.000 0.834 210 E CB -0.502 29.216 29.700 0.030 0.000 0.772 210 E HN 0.816 nan 8.360 nan 0.000 0.479 211 T N -1.435 113.155 114.554 0.060 0.000 3.060 211 T HA 0.011 4.364 4.350 0.006 0.000 0.249 211 T C 0.727 175.419 174.700 -0.013 0.000 1.079 211 T CA -0.370 61.774 62.100 0.073 0.000 1.013 211 T CB 0.162 69.135 68.868 0.175 0.000 0.975 211 T HN -0.179 nan 8.240 nan 0.000 0.518 212 D N 3.406 123.785 120.400 -0.034 0.000 2.451 212 D HA 0.053 4.697 4.640 0.006 0.000 0.254 212 D C -1.584 174.575 176.300 -0.235 0.000 1.204 212 D CA -1.502 52.389 54.000 -0.182 0.000 0.896 212 D CB 1.656 42.437 40.800 -0.033 0.000 1.136 212 D HN 0.089 nan 8.370 nan 0.000 0.499 213 P HA -0.033 nan 4.420 nan 0.000 0.220 213 P C 1.269 178.515 177.300 -0.089 0.000 1.148 213 P CA 0.844 63.789 63.100 -0.259 0.000 0.803 213 P CB 0.190 31.696 31.700 -0.322 0.000 0.782 214 G N -0.037 108.732 108.800 -0.052 0.000 2.433 214 G HA2 -0.220 3.743 3.960 0.006 0.000 0.216 214 G HA3 -0.220 3.743 3.960 0.006 0.000 0.216 214 G C 1.626 176.508 174.900 -0.030 0.000 1.186 214 G CA 0.713 45.809 45.100 -0.008 0.000 0.779 214 G HN 0.131 nan 8.290 nan 0.000 0.543 215 V N 1.052 120.945 119.914 -0.035 0.000 2.287 215 V HA -0.159 3.965 4.120 0.006 0.000 0.248 215 V C 2.952 179.036 176.094 -0.017 0.000 1.053 215 V CA 1.633 63.922 62.300 -0.017 0.000 1.027 215 V CB -0.505 31.320 31.823 0.002 0.000 0.646 215 V HN 0.338 nan 8.190 nan 0.000 0.447 216 L N -0.106 121.096 121.223 -0.034 0.000 2.046 216 L HA -0.179 4.164 4.340 0.006 0.000 0.208 216 L C 2.741 179.602 176.870 -0.015 0.000 1.077 216 L CA 1.866 56.688 54.840 -0.030 0.000 0.747 216 L CB -0.728 41.294 42.059 -0.062 0.000 0.896 216 L HN 0.400 nan 8.230 nan 0.000 0.432 217 S N -0.268 115.424 115.700 -0.013 0.000 2.359 217 S HA -0.169 4.305 4.470 0.006 0.000 0.224 217 S C 1.997 176.619 174.600 0.036 0.000 1.035 217 S CA 1.590 59.800 58.200 0.017 0.000 1.018 217 S CB -0.217 63.004 63.200 0.036 0.000 0.876 217 S HN 0.176 nan 8.310 nan 0.000 0.448 218 V N 1.970 121.894 119.914 0.016 0.000 2.343 218 V HA -0.159 3.965 4.120 0.006 0.000 0.247 218 V C 2.543 178.673 176.094 0.060 0.000 1.051 218 V CA 2.046 64.355 62.300 0.015 0.000 1.036 218 V CB -0.661 31.149 31.823 -0.022 0.000 0.654 218 V HN 0.480 nan 8.190 nan 0.000 0.451 219 K N 0.017 120.449 120.400 0.053 0.000 2.057 219 K HA -0.237 4.086 4.320 0.006 0.000 0.207 219 K C 2.286 178.975 176.600 0.149 0.000 1.049 219 K CA 1.643 57.989 56.287 0.099 0.000 0.931 219 K CB -0.226 32.307 32.500 0.056 0.000 0.714 219 K HN 0.375 nan 8.250 nan 0.000 0.440 220 K N 1.296 121.756 120.400 0.100 0.000 2.032 220 K HA -0.153 4.171 4.320 0.006 0.000 0.209 220 K C 2.040 178.780 176.600 0.235 0.000 1.048 220 K CA 1.358 57.708 56.287 0.105 0.000 0.927 220 K CB -0.088 32.408 32.500 -0.008 0.000 0.712 220 K HN 0.042 nan 8.250 nan 0.000 0.441 221 I N 0.103 120.799 120.570 0.210 0.000 2.142 221 I HA -0.295 3.879 4.170 0.006 0.000 0.240 221 I C 2.330 178.482 176.117 0.059 0.000 1.078 221 I CA 1.332 62.714 61.300 0.137 0.000 1.343 221 I CB -0.411 37.545 38.000 -0.073 0.000 1.046 221 I HN 0.243 nan 8.210 nan 0.000 0.405 222 Y N 1.656 121.936 120.300 -0.034 0.000 2.081 222 Y HA -0.337 4.217 4.550 0.006 0.000 0.280 222 Y C 2.825 178.817 175.900 0.152 0.000 1.163 222 Y CA 2.089 60.201 58.100 0.021 0.000 1.135 222 Y CB -0.387 38.091 38.460 0.029 0.000 0.970 222 Y HN 0.068 nan 8.280 nan 0.000 0.498 223 S N -0.616 115.226 115.700 0.237 0.000 2.370 223 S HA -0.275 4.199 4.470 0.006 0.000 0.226 223 S C 1.738 176.450 174.600 0.185 0.000 1.033 223 S CA 1.564 59.859 58.200 0.157 0.000 1.011 223 S CB -0.917 62.394 63.200 0.184 0.000 0.852 223 S HN 0.689 nan 8.310 nan 0.000 0.457 224 Y N 0.921 121.363 120.300 0.237 0.000 2.145 224 Y HA -0.214 4.340 4.550 0.007 0.000 0.286 224 Y C 2.146 178.346 175.900 0.500 0.000 1.145 224 Y CA 1.478 59.828 58.100 0.417 0.000 1.148 224 Y CB -0.472 38.388 38.460 0.666 0.000 0.981 224 Y HN 0.159 nan 8.280 nan 0.000 0.507 225 Y N 0.799 121.302 120.300 0.338 0.000 2.128 225 Y HA -0.247 4.306 4.550 0.005 0.000 0.284 225 Y C 2.336 178.258 175.900 0.036 0.000 1.154 225 Y CA 1.547 59.801 58.100 0.257 0.000 1.149 225 Y CB -0.680 37.877 38.460 0.163 0.000 0.976 225 Y HN 0.074 nan 8.280 nan 0.000 0.505 226 K N -0.025 120.396 120.400 0.035 0.000 2.062 226 K HA -0.122 4.202 4.320 0.006 0.000 0.205 226 K C 2.218 178.736 176.600 -0.137 0.000 1.051 226 K CA 1.039 57.254 56.287 -0.121 0.000 0.941 226 K CB -0.595 31.735 32.500 -0.284 0.000 0.719 226 K HN 0.282 nan 8.250 nan 0.000 0.440 227 R N 0.623 121.012 120.500 -0.185 0.000 2.083 227 R HA -0.144 4.200 4.340 0.006 0.000 0.237 227 R C 1.442 177.479 176.300 -0.439 0.000 1.137 227 R CA 1.731 57.626 56.100 -0.343 0.000 0.951 227 R CB -0.199 29.806 30.300 -0.491 0.000 0.851 227 R HN 0.367 nan 8.270 nan 0.000 0.434 228 H N -1.830 117.102 119.070 -0.230 0.000 2.539 228 H HA 0.232 4.792 4.556 0.006 0.000 0.269 228 H C 0.785 175.827 175.328 -0.477 0.000 0.980 228 H CA 0.396 56.218 56.048 -0.376 0.000 1.152 228 H CB 0.956 30.410 29.762 -0.512 0.000 1.407 228 H HN 0.606 nan 8.280 nan 0.000 0.564 229 G N 0.267 108.927 108.800 -0.234 0.000 2.160 229 G HA2 -0.322 3.642 3.960 0.006 0.000 0.244 229 G HA3 -0.322 3.642 3.960 0.006 0.000 0.244 229 G C -0.582 174.174 174.900 -0.240 0.000 1.022 229 G CA -0.362 44.613 45.100 -0.209 0.000 0.741 229 G HN 0.321 nan 8.290 nan 0.000 0.508 230 Y N -0.390 119.843 120.300 -0.111 0.000 2.442 230 Y HA 0.415 4.969 4.550 0.006 0.000 0.330 230 Y C 1.586 177.398 175.900 -0.148 0.000 1.129 230 Y CA 0.285 58.268 58.100 -0.195 0.000 1.365 230 Y CB 1.192 39.394 38.460 -0.431 0.000 1.233 230 Y HN 0.242 nan 8.280 nan 0.000 0.529 231 A N 1.978 124.826 122.820 0.046 0.000 2.208 231 A HA 0.022 4.345 4.320 0.006 0.000 0.209 231 A C 0.999 178.606 177.584 0.038 0.000 1.161 231 A CA 0.086 52.139 52.037 0.026 0.000 0.782 231 A CB -0.639 18.365 19.000 0.007 0.000 0.816 231 A HN 0.712 nan 8.150 nan 0.000 0.477 232 T N 2.534 117.095 114.554 0.011 0.000 2.871 232 T HA 0.111 4.465 4.350 0.006 0.000 0.296 232 T C 0.053 174.877 174.700 0.207 0.000 0.998 232 T CA 0.356 62.493 62.100 0.062 0.000 1.162 232 T CB 0.130 68.991 68.868 -0.012 0.000 0.947 232 T HN 0.506 nan 8.240 nan 0.000 0.536 233 E N 1.763 122.056 120.200 0.157 0.000 2.373 233 E HA 0.250 4.603 4.350 0.006 0.000 0.267 233 E C -0.489 176.237 176.600 0.210 0.000 1.032 233 E CA -0.452 56.050 56.400 0.170 0.000 0.889 233 E CB 0.773 30.531 29.700 0.097 0.000 0.984 233 E HN 0.282 nan 8.360 nan 0.000 0.425 234 V N 4.245 124.290 119.914 0.219 0.000 2.328 234 V HA 0.223 4.347 4.120 0.006 0.000 0.278 234 V C -0.203 175.969 176.094 0.131 0.000 1.021 234 V CA -0.441 61.962 62.300 0.171 0.000 0.838 234 V CB 0.909 32.856 31.823 0.208 0.000 0.999 234 V HN 0.672 nan 8.190 nan 0.000 0.447 235 M N 5.285 124.937 119.600 0.087 0.000 2.060 235 M HA 0.680 5.164 4.480 0.006 0.000 0.342 235 M C 0.264 176.590 176.300 0.043 0.000 1.031 235 M CA -0.407 54.937 55.300 0.073 0.000 0.981 235 M CB 0.798 33.434 32.600 0.059 0.000 1.376 235 M HN 0.728 nan 8.290 nan 0.000 0.397 236 A N 3.773 126.632 122.820 0.064 0.000 2.511 236 A HA 0.653 4.977 4.320 0.006 0.000 0.242 236 A C -0.083 177.472 177.584 -0.048 0.000 1.069 236 A CA 0.273 52.302 52.037 -0.013 0.000 0.763 236 A CB -0.060 18.989 19.000 0.082 0.000 1.001 236 A HN 0.974 nan 8.150 nan 0.000 0.498 237 A N 1.518 124.128 122.820 -0.350 0.000 2.530 237 A HA 0.789 5.113 4.320 0.006 0.000 0.288 237 A C 0.543 177.696 177.584 -0.717 0.000 1.172 237 A CA 0.202 51.981 52.037 -0.429 0.000 0.733 237 A CB 0.663 19.367 19.000 -0.493 0.000 1.320 237 A HN 2.474 nan 8.150 nan 0.000 0.419 238 S N -1.270 114.076 115.700 -0.589 0.000 3.797 238 S HA -0.144 4.329 4.470 0.006 0.000 0.374 238 S C -0.404 174.010 174.600 -0.311 0.000 0.970 238 S CA 0.594 58.514 58.200 -0.467 0.000 1.177 238 S CB -2.086 60.746 63.200 -0.613 0.000 0.891 238 S HN 0.961 nan 8.310 nan 0.000 0.491 239 F N 1.601 121.484 119.950 -0.112 0.000 2.418 239 F HA 0.492 5.023 4.527 0.007 0.000 0.341 239 F C 1.853 177.634 175.800 -0.032 0.000 1.120 239 F CA -0.547 57.419 58.000 -0.057 0.000 1.232 239 F CB 0.559 39.524 39.000 -0.059 0.000 1.175 239 F HN 0.135 nan 8.300 nan 0.000 0.569 240 R N 1.147 121.755 120.500 0.179 0.000 2.087 240 R HA 0.131 4.474 4.340 0.006 0.000 0.216 240 R C -0.221 176.144 176.300 0.107 0.000 1.114 240 R CA 0.667 56.835 56.100 0.113 0.000 1.002 240 R CB -0.334 30.021 30.300 0.092 0.000 0.903 240 R HN 0.808 nan 8.270 nan 0.000 0.445 241 N N -1.714 117.065 118.700 0.131 0.000 2.972 241 N HA 0.162 4.906 4.740 0.006 0.000 0.262 241 N C 0.351 175.890 175.510 0.048 0.000 1.478 241 N CA -0.690 52.404 53.050 0.074 0.000 0.841 241 N CB 0.352 38.878 38.487 0.065 0.000 1.512 241 N HN -0.238 nan 8.380 nan 0.000 0.548 242 L N -0.443 120.782 121.223 0.003 0.000 2.240 242 L HA 0.047 4.390 4.340 0.006 0.000 0.211 242 L C 0.760 177.622 176.870 -0.012 0.000 1.106 242 L CA 0.843 55.659 54.840 -0.040 0.000 0.793 242 L CB -0.440 41.594 42.059 -0.042 0.000 0.927 242 L HN 0.592 nan 8.230 nan 0.000 0.446 243 D N 0.638 121.055 120.400 0.028 0.000 2.117 243 D HA -0.197 4.446 4.640 0.006 0.000 0.197 243 D C 1.910 178.249 176.300 0.066 0.000 0.987 243 D CA 1.344 55.369 54.000 0.041 0.000 0.829 243 D CB 0.026 40.856 40.800 0.051 0.000 0.961 243 D HN 0.456 nan 8.370 nan 0.000 0.460 244 E N 0.618 120.889 120.200 0.120 0.000 2.072 244 E HA -0.118 4.236 4.350 0.006 0.000 0.191 244 E C 2.343 179.089 176.600 0.244 0.000 0.985 244 E CA 0.212 56.730 56.400 0.196 0.000 0.801 244 E CB -0.109 29.758 29.700 0.279 0.000 0.750 244 E HN 0.186 nan 8.360 nan 0.000 0.452 245 L N 1.365 122.652 121.223 0.107 0.000 2.017 245 L HA -0.230 4.114 4.340 0.006 0.000 0.208 245 L C 2.090 178.906 176.870 -0.090 0.000 1.073 245 L CA 1.647 56.368 54.840 -0.200 0.000 0.745 245 L CB -0.022 41.736 42.059 -0.503 0.000 0.894 245 L HN -0.040 nan 8.230 nan 0.000 0.432 246 K N -0.231 120.137 120.400 -0.053 0.000 2.097 246 K HA -0.081 4.242 4.320 0.006 0.000 0.205 246 K C 2.068 178.658 176.600 -0.017 0.000 1.050 246 K CA 1.126 57.389 56.287 -0.041 0.000 0.938 246 K CB -0.271 32.211 32.500 -0.030 0.000 0.718 246 K HN 0.492 nan 8.250 nan 0.000 0.442 247 A N 0.780 123.607 122.820 0.011 0.000 2.070 247 A HA -0.078 4.246 4.320 0.006 0.000 0.220 247 A C 1.761 179.346 177.584 0.002 0.000 1.159 247 A CA 1.170 53.216 52.037 0.015 0.000 0.656 247 A CB -0.262 18.758 19.000 0.034 0.000 0.800 247 A HN 0.191 nan 8.150 nan 0.000 0.453 248 L N -0.791 120.440 121.223 0.014 0.000 2.693 248 L HA 0.275 4.619 4.340 0.006 0.000 0.235 248 L C 1.133 177.965 176.870 -0.062 0.000 1.127 248 L CA -0.228 54.604 54.840 -0.014 0.000 0.914 248 L CB -0.056 42.054 42.059 0.085 0.000 1.193 248 L HN 0.317 nan 8.230 nan 0.000 0.502 249 A N 0.443 123.228 122.820 -0.059 0.000 2.566 249 A HA 0.346 4.669 4.320 0.006 0.000 0.245 249 A C 1.402 178.937 177.584 -0.082 0.000 1.056 249 A CA 1.095 53.089 52.037 -0.072 0.000 0.757 249 A CB -0.290 18.673 19.000 -0.062 0.000 0.979 249 A HN 0.615 nan 8.150 nan 0.000 0.508 250 G N 1.753 110.505 108.800 -0.080 0.000 2.238 250 G HA2 -0.193 3.770 3.960 0.006 0.000 0.217 250 G HA3 -0.193 3.770 3.960 0.006 0.000 0.217 250 G C 0.432 175.271 174.900 -0.101 0.000 0.996 250 G CA 0.012 45.068 45.100 -0.072 0.000 0.632 250 G HN 1.104 nan 8.290 nan 0.000 0.503 251 I N 1.696 122.155 120.570 -0.184 0.000 2.892 251 I HA 0.155 4.328 4.170 0.006 0.000 0.287 251 I C 1.676 177.800 176.117 0.012 0.000 1.205 251 I CA 0.105 61.270 61.300 -0.224 0.000 1.409 251 I CB 0.513 38.379 38.000 -0.223 0.000 1.367 251 I HN 0.167 nan 8.210 nan 0.000 0.597 252 D N 4.431 124.919 120.400 0.147 0.000 2.126 252 D HA -0.169 4.475 4.640 0.006 0.000 0.190 252 D C -0.066 176.326 176.300 0.154 0.000 1.001 252 D CA 1.766 55.875 54.000 0.183 0.000 0.841 252 D CB -0.154 40.779 40.800 0.220 0.000 0.949 252 D HN 0.535 nan 8.370 nan 0.000 0.446 253 N N -0.707 118.071 118.700 0.130 0.000 2.329 253 N HA 0.410 5.154 4.740 0.006 0.000 0.282 253 N C -0.847 174.725 175.510 0.104 0.000 1.198 253 N CA -0.434 52.690 53.050 0.123 0.000 0.790 253 N CB 2.386 40.939 38.487 0.110 0.000 1.579 253 N HN -0.059 nan 8.380 nan 0.000 0.475 254 M N 0.685 120.340 119.600 0.091 0.000 2.327 254 M HA 0.240 4.724 4.480 0.006 0.000 0.298 254 M C -0.309 176.042 176.300 0.086 0.000 1.065 254 M CA -0.538 54.837 55.300 0.124 0.000 0.916 254 M CB 2.511 35.131 32.600 0.034 0.000 1.630 254 M HN 0.364 nan 8.290 nan 0.000 0.442 255 T N 4.595 119.214 114.554 0.108 0.000 2.767 255 T HA 0.758 5.112 4.350 0.006 0.000 0.288 255 T C -1.033 173.706 174.700 0.065 0.000 0.963 255 T CA -0.383 61.748 62.100 0.052 0.000 1.019 255 T CB 0.198 69.075 68.868 0.014 0.000 0.923 255 T HN 0.550 nan 8.240 nan 0.000 0.468 256 L N 7.785 129.009 121.223 0.000 0.000 2.408 256 L HA 0.568 4.911 4.340 0.006 0.000 0.268 256 L C -2.182 174.654 176.870 -0.058 0.000 0.986 256 L CA -2.498 52.322 54.840 -0.034 0.000 0.820 256 L CB 2.565 44.550 42.059 -0.124 0.000 1.303 256 L HN 0.478 nan 8.230 nan 0.000 0.411 257 P HA 0.149 nan 4.420 nan 0.000 0.274 257 P C 0.787 178.025 177.300 -0.103 0.000 1.246 257 P CA -0.434 62.638 63.100 -0.048 0.000 0.795 257 P CB 1.174 32.864 31.700 -0.018 0.000 1.006 258 L N 0.676 121.850 121.223 -0.081 0.000 2.079 258 L HA -0.226 4.118 4.340 0.006 0.000 0.210 258 L C 2.493 179.286 176.870 -0.129 0.000 1.081 258 L CA 1.930 56.700 54.840 -0.116 0.000 0.752 258 L CB -1.165 40.899 42.059 0.008 0.000 0.896 258 L HN 0.533 nan 8.230 nan 0.000 0.433 259 N N 0.996 119.658 118.700 -0.065 0.000 2.120 259 N HA -0.222 4.521 4.740 0.006 0.000 0.188 259 N C 1.853 177.321 175.510 -0.070 0.000 1.024 259 N CA 1.525 54.550 53.050 -0.043 0.000 0.852 259 N CB -0.585 37.894 38.487 -0.014 0.000 1.003 259 N HN 0.386 nan 8.380 nan 0.000 0.424 260 L N 0.361 121.527 121.223 -0.096 0.000 2.109 260 L HA 0.014 4.358 4.340 0.006 0.000 0.207 260 L C 2.662 179.428 176.870 -0.173 0.000 1.086 260 L CA 0.574 55.346 54.840 -0.112 0.000 0.760 260 L CB -0.303 41.688 42.059 -0.113 0.000 0.910 260 L HN 0.099 nan 8.230 nan 0.000 0.437 261 L N -0.404 120.635 121.223 -0.306 0.000 2.012 261 L HA -0.249 4.094 4.340 0.006 0.000 0.210 261 L C 2.589 179.232 176.870 -0.378 0.000 1.073 261 L CA 1.266 55.787 54.840 -0.532 0.000 0.748 261 L CB -0.426 40.946 42.059 -1.146 0.000 0.891 261 L HN 0.249 nan 8.230 nan 0.000 0.431 262 E N 0.242 120.289 120.200 -0.255 0.000 2.058 262 E HA -0.257 4.096 4.350 0.006 0.000 0.194 262 E C 2.180 178.853 176.600 0.123 0.000 0.997 262 E CA 1.559 58.016 56.400 0.094 0.000 0.801 262 E CB -0.084 29.671 29.700 0.093 0.000 0.746 262 E HN 0.386 nan 8.360 nan 0.000 0.450 263 Q N -0.263 119.557 119.800 0.032 0.000 2.077 263 Q HA -0.180 4.163 4.340 0.006 0.000 0.206 263 Q C 2.439 178.467 176.000 0.046 0.000 0.989 263 Q CA 1.798 57.621 55.803 0.033 0.000 0.853 263 Q CB -0.260 28.476 28.738 -0.005 0.000 0.907 263 Q HN 0.351 nan 8.270 nan 0.000 0.418 264 L N -0.849 120.387 121.223 0.022 0.000 2.093 264 L HA -0.197 4.147 4.340 0.006 0.000 0.208 264 L C 2.332 179.257 176.870 0.092 0.000 1.085 264 L CA 1.070 55.923 54.840 0.022 0.000 0.755 264 L CB -0.438 41.605 42.059 -0.026 0.000 0.904 264 L HN 0.258 nan 8.230 nan 0.000 0.435 265 Y N 0.659 120.989 120.300 0.050 0.000 2.242 265 Y HA -0.213 4.340 4.550 0.006 0.000 0.291 265 Y C 2.564 178.504 175.900 0.067 0.000 1.137 265 Y CA 1.505 59.672 58.100 0.112 0.000 1.181 265 Y CB 0.218 38.838 38.460 0.267 0.000 0.989 265 Y HN 0.112 nan 8.280 nan 0.000 0.527 266 E N -0.241 120.093 120.200 0.223 0.000 2.250 266 E HA -0.017 4.336 4.350 0.006 0.000 0.192 266 E C 0.922 177.542 176.600 0.034 0.000 0.986 266 E CA 0.452 56.927 56.400 0.125 0.000 0.849 266 E CB -0.127 29.663 29.700 0.150 0.000 0.797 266 E HN 0.196 nan 8.360 nan 0.000 0.482 267 S N 0.282 115.997 115.700 0.026 0.000 2.603 267 S HA 0.120 4.593 4.470 0.006 0.000 0.268 267 S C 1.098 175.684 174.600 -0.023 0.000 1.317 267 S CA 0.254 58.454 58.200 0.001 0.000 1.012 267 S CB 0.902 64.102 63.200 0.000 0.000 0.926 267 S HN 0.217 nan 8.310 nan 0.000 0.539 268 T N -0.083 114.457 114.554 -0.022 0.000 3.040 268 T HA 0.259 4.613 4.350 0.006 0.000 0.266 268 T C 0.006 174.691 174.700 -0.025 0.000 1.005 268 T CA -0.376 61.706 62.100 -0.030 0.000 0.906 268 T CB -0.311 68.541 68.868 -0.027 0.000 1.082 268 T HN 0.518 nan 8.240 nan 0.000 0.531 269 D N 4.484 124.872 120.400 -0.020 0.000 2.525 269 D HA 0.169 4.813 4.640 0.006 0.000 0.235 269 D C -2.196 174.090 176.300 -0.023 0.000 1.137 269 D CA -0.818 53.171 54.000 -0.019 0.000 0.868 269 D CB 0.779 41.570 40.800 -0.016 0.000 1.180 269 D HN 0.218 nan 8.370 nan 0.000 0.465 270 P HA 0.177 nan 4.420 nan 0.000 0.271 270 P C -0.590 176.694 177.300 -0.026 0.000 1.216 270 P CA 0.069 63.155 63.100 -0.023 0.000 0.771 270 P CB 0.656 32.346 31.700 -0.018 0.000 0.864 271 I N 2.548 123.099 120.570 -0.031 0.000 2.478 271 I HA 0.296 4.469 4.170 0.006 0.000 0.287 271 I C 0.532 176.629 176.117 -0.033 0.000 1.042 271 I CA -0.665 60.613 61.300 -0.036 0.000 1.067 271 I CB 2.109 40.080 38.000 -0.049 0.000 1.233 271 I HN 0.416 nan 8.210 nan 0.000 0.431 272 E N 4.517 124.699 120.200 -0.029 0.000 2.320 272 E HA 0.382 4.736 4.350 0.006 0.000 0.264 272 E C -0.824 175.760 176.600 -0.027 0.000 0.923 272 E CA -1.063 55.322 56.400 -0.025 0.000 0.796 272 E CB 1.626 31.315 29.700 -0.018 0.000 1.262 272 E HN 0.459 nan 8.360 nan 0.000 0.428 273 N N 0.728 119.414 118.700 -0.023 0.000 2.412 273 N HA -0.049 4.695 4.740 0.006 0.000 0.258 273 N C 0.045 175.544 175.510 -0.018 0.000 1.236 273 N CA 0.288 53.325 53.050 -0.022 0.000 0.882 273 N CB 0.554 39.033 38.487 -0.012 0.000 1.066 273 N HN 0.403 nan 8.380 nan 0.000 0.465 274 K N 2.345 122.728 120.400 -0.028 0.000 2.443 274 K HA 0.205 4.529 4.320 0.006 0.000 0.200 274 K C -0.555 176.029 176.600 -0.026 0.000 1.278 274 K CA 0.189 56.463 56.287 -0.022 0.000 0.925 274 K CB 0.338 32.822 32.500 -0.026 0.000 1.225 274 K HN 0.368 nan 8.250 nan 0.000 0.514 275 L N 2.904 124.088 121.223 -0.065 0.000 2.313 275 L HA 0.285 4.628 4.340 0.006 0.000 0.283 275 L C -0.738 176.130 176.870 -0.003 0.000 1.013 275 L CA -0.347 54.434 54.840 -0.098 0.000 0.816 275 L CB 1.339 43.170 42.059 -0.381 0.000 1.236 275 L HN 0.261 nan 8.230 nan 0.000 0.419 276 N N -0.862 117.927 118.700 0.149 0.000 2.494 276 N HA 0.364 5.107 4.740 0.006 0.000 0.270 276 N C 0.311 176.000 175.510 0.300 0.000 1.285 276 N CA -0.324 52.856 53.050 0.217 0.000 0.812 276 N CB 1.170 39.722 38.487 0.108 0.000 1.557 276 N HN 0.273 nan 8.380 nan 0.000 0.487 277 S N -0.397 115.438 115.700 0.225 0.000 2.399 277 S HA -0.153 4.321 4.470 0.006 0.000 0.231 277 S C 1.135 175.760 174.600 0.041 0.000 1.022 277 S CA 0.764 59.008 58.200 0.072 0.000 0.983 277 S CB -0.418 62.786 63.200 0.007 0.000 0.803 277 S HN 0.594 nan 8.310 nan 0.000 0.480 278 E N 1.781 122.013 120.200 0.053 0.000 2.072 278 E HA 0.007 4.360 4.350 0.006 0.000 0.191 278 E C 2.353 178.974 176.600 0.035 0.000 0.985 278 E CA 1.183 57.600 56.400 0.029 0.000 0.801 278 E CB -0.501 29.215 29.700 0.026 0.000 0.750 278 E HN 0.602 nan 8.360 nan 0.000 0.452 279 S N 0.932 116.668 115.700 0.061 0.000 2.377 279 S HA -0.026 4.447 4.470 0.006 0.000 0.223 279 S C 2.112 176.756 174.600 0.074 0.000 1.030 279 S CA 0.866 59.102 58.200 0.060 0.000 0.970 279 S CB -0.117 63.122 63.200 0.065 0.000 0.830 279 S HN 0.370 nan 8.310 nan 0.000 0.473 280 A N 2.020 124.913 122.820 0.122 0.000 1.902 280 A HA -0.144 4.179 4.320 0.006 0.000 0.217 280 A C 1.984 179.601 177.584 0.055 0.000 1.181 280 A CA 1.566 53.690 52.037 0.144 0.000 0.623 280 A CB -0.546 18.626 19.000 0.287 0.000 0.818 280 A HN 0.419 nan 8.150 nan 0.000 0.443 281 K N -0.408 119.993 120.400 0.002 0.000 2.107 281 K HA -0.224 4.100 4.320 0.006 0.000 0.211 281 K C 1.772 178.349 176.600 -0.037 0.000 1.049 281 K CA 1.756 58.014 56.287 -0.048 0.000 0.927 281 K CB -0.160 32.306 32.500 -0.058 0.000 0.714 281 K HN 0.488 nan 8.250 nan 0.000 0.452 282 E N 0.377 120.573 120.200 -0.006 0.000 2.268 282 E HA -0.149 4.204 4.350 0.006 0.000 0.195 282 E C 1.383 177.992 176.600 0.014 0.000 0.995 282 E CA 0.952 57.352 56.400 -0.000 0.000 0.836 282 E CB 0.049 29.755 29.700 0.009 0.000 0.763 282 E HN 0.456 nan 8.360 nan 0.000 0.491 283 E N 0.548 120.768 120.200 0.033 0.000 2.447 283 E HA 0.083 4.436 4.350 0.006 0.000 0.195 283 E C 0.873 177.512 176.600 0.066 0.000 1.028 283 E CA -0.079 56.350 56.400 0.049 0.000 0.876 283 E CB 0.341 30.080 29.700 0.064 0.000 0.885 283 E HN 0.033 nan 8.360 nan 0.000 0.500 284 G N 2.224 111.059 108.800 0.059 0.000 2.340 284 G HA2 0.198 4.162 3.960 0.006 0.000 0.245 284 G HA3 0.198 4.162 3.960 0.006 0.000 0.245 284 G C 0.557 175.550 174.900 0.155 0.000 1.294 284 G CA -0.314 44.853 45.100 0.113 0.000 0.896 284 G HN 0.044 nan 8.290 nan 0.000 0.522 285 V N 0.456 120.550 119.914 0.300 0.000 3.264 285 V HA 0.400 4.524 4.120 0.006 0.000 0.304 285 V C 0.433 176.806 176.094 0.466 0.000 1.086 285 V CA -1.221 61.252 62.300 0.288 0.000 1.090 285 V CB 1.039 32.956 31.823 0.156 0.000 1.112 285 V HN 0.624 nan 8.190 nan 0.000 0.472 286 E N 0.968 121.378 120.200 0.351 0.000 2.415 286 E HA 0.097 4.450 4.350 0.006 0.000 0.262 286 E C -0.073 176.804 176.600 0.463 0.000 1.038 286 E CA -0.029 56.585 56.400 0.358 0.000 0.921 286 E CB 0.456 30.282 29.700 0.210 0.000 0.950 286 E HN 0.705 nan 8.360 nan 0.000 0.438 287 K N 1.568 122.104 120.400 0.227 0.000 2.489 287 K HA 0.095 4.418 4.320 0.006 0.000 0.278 287 K C -0.079 176.635 176.600 0.189 0.000 1.000 287 K CA -0.136 56.163 56.287 0.020 0.000 1.012 287 K CB 0.323 32.601 32.500 -0.370 0.000 0.903 287 K HN 0.355 nan 8.250 nan 0.000 0.485 288 V N -0.659 119.419 119.914 0.273 0.000 3.158 288 V HA 0.736 4.859 4.120 0.006 0.000 0.311 288 V C -0.878 175.213 176.094 -0.006 0.000 1.181 288 V CA -0.929 61.424 62.300 0.089 0.000 1.054 288 V CB 1.806 33.686 31.823 0.095 0.000 1.085 288 V HN 0.709 nan 8.190 nan 0.000 0.446 289 S N -0.894 114.667 115.700 -0.231 0.000 2.540 289 S HA 0.819 5.293 4.470 0.006 0.000 0.275 289 S C -0.918 173.451 174.600 -0.385 0.000 1.123 289 S CA -0.358 57.741 58.200 -0.169 0.000 0.907 289 S CB 1.635 64.808 63.200 -0.045 0.000 1.081 289 S HN 0.727 nan 8.310 nan 0.000 0.476 290 F N 2.039 122.122 119.950 0.222 0.000 2.883 290 F HA 0.358 4.888 4.527 0.004 0.000 0.351 290 F C 1.456 177.476 175.800 0.366 0.000 0.970 290 F CA -0.292 57.913 58.000 0.341 0.000 1.130 290 F CB 0.040 39.295 39.000 0.424 0.000 1.015 290 F HN 0.549 nan 8.300 nan 0.000 0.585 291 I N 1.129 121.928 120.570 0.382 0.000 2.567 291 I HA -0.190 3.984 4.170 0.006 0.000 0.257 291 I C 1.380 177.682 176.117 0.308 0.000 1.184 291 I CA 1.644 63.085 61.300 0.235 0.000 1.451 291 I CB -0.307 37.721 38.000 0.048 0.000 1.089 291 I HN 0.060 nan 8.210 nan 0.000 0.441 292 N N -0.052 118.821 118.700 0.288 0.000 2.230 292 N HA 0.048 4.792 4.740 0.006 0.000 0.202 292 N C -0.239 175.423 175.510 0.254 0.000 1.119 292 N CA 0.262 53.454 53.050 0.236 0.000 0.851 292 N CB 0.230 38.795 38.487 0.130 0.000 0.990 292 N HN 0.269 nan 8.380 nan 0.000 0.497 293 D N 0.596 121.190 120.400 0.324 0.000 2.405 293 D HA 0.055 4.699 4.640 0.006 0.000 0.264 293 D C 0.794 177.116 176.300 0.038 0.000 1.240 293 D CA -0.203 53.914 54.000 0.194 0.000 0.893 293 D CB 0.937 41.856 40.800 0.198 0.000 1.198 293 D HN 0.042 nan 8.370 nan 0.000 0.514 294 E N 2.301 122.348 120.200 -0.255 0.000 2.049 294 E HA -0.149 4.205 4.350 0.006 0.000 0.198 294 E C -0.976 175.357 176.600 -0.444 0.000 1.007 294 E CA 1.279 57.110 56.400 -0.948 0.000 0.809 294 E CB -0.065 29.136 29.700 -0.832 0.000 0.749 294 E HN 0.285 nan 8.360 nan 0.000 0.450 295 P HA -0.165 nan 4.420 nan 0.000 0.215 295 P C 0.888 178.245 177.300 0.096 0.000 1.153 295 P CA 1.634 64.713 63.100 -0.034 0.000 0.853 295 P CB -0.143 31.557 31.700 -0.000 0.000 0.788 296 H N -1.258 117.851 119.070 0.066 0.000 2.321 296 H HA -0.132 4.427 4.556 0.004 0.000 0.300 296 H C 1.834 177.342 175.328 0.300 0.000 1.087 296 H CA 1.473 57.640 56.048 0.198 0.000 1.319 296 H CB -1.151 28.735 29.762 0.207 0.000 1.379 296 H HN -0.008 nan 8.280 nan 0.000 0.501 297 F N 1.181 121.177 119.950 0.077 0.000 2.091 297 F HA -0.209 4.322 4.527 0.007 0.000 0.299 297 F C 2.498 178.188 175.800 -0.185 0.000 1.103 297 F CA 1.869 59.816 58.000 -0.088 0.000 1.228 297 F CB -0.238 38.750 39.000 -0.020 0.000 0.984 297 F HN 0.037 nan 8.300 nan 0.000 0.477 298 R N -1.325 119.173 120.500 -0.004 0.000 2.081 298 R HA -0.221 4.122 4.340 0.006 0.000 0.235 298 R C 2.197 178.421 176.300 -0.127 0.000 1.131 298 R CA 1.858 57.919 56.100 -0.065 0.000 0.960 298 R CB -0.996 29.296 30.300 -0.014 0.000 0.856 298 R HN 0.462 nan 8.270 nan 0.000 0.436 299 Y N 1.094 121.305 120.300 -0.148 0.000 2.114 299 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 299 Y C 2.119 177.910 175.900 -0.181 0.000 1.143 299 Y CA 1.403 59.432 58.100 -0.119 0.000 1.135 299 Y CB -0.253 38.185 38.460 -0.037 0.000 0.980 299 Y HN -0.243 nan 8.280 nan 0.000 0.499 300 V N 0.082 119.848 119.914 -0.246 0.000 2.358 300 V HA -0.269 3.855 4.120 0.006 0.000 0.246 300 V C 2.339 178.155 176.094 -0.464 0.000 1.047 300 V CA 1.676 63.773 62.300 -0.340 0.000 1.035 300 V CB -0.944 30.710 31.823 -0.282 0.000 0.658 300 V HN 0.460 nan 8.190 nan 0.000 0.452 301 L N 0.948 121.803 121.223 -0.614 0.000 2.046 301 L HA -0.190 4.154 4.340 0.006 0.000 0.208 301 L C 2.237 178.876 176.870 -0.384 0.000 1.077 301 L CA 2.085 56.586 54.840 -0.566 0.000 0.747 301 L CB -1.106 40.504 42.059 -0.747 0.000 0.896 301 L HN 0.393 nan 8.230 nan 0.000 0.432 302 N N -0.610 117.871 118.700 -0.366 0.000 2.289 302 N HA -0.198 4.546 4.740 0.006 0.000 0.184 302 N C 1.440 176.755 175.510 -0.325 0.000 1.016 302 N CA 1.009 53.879 53.050 -0.301 0.000 0.872 302 N CB 0.090 38.418 38.487 -0.265 0.000 0.973 302 N HN 0.455 nan 8.380 nan 0.000 0.433 303 E N 0.587 120.537 120.200 -0.417 0.000 2.338 303 E HA -0.109 4.244 4.350 0.006 0.000 0.197 303 E C -0.100 176.373 176.600 -0.212 0.000 1.007 303 E CA 0.485 56.687 56.400 -0.330 0.000 0.849 303 E CB -0.259 29.223 29.700 -0.363 0.000 0.774 303 E HN 0.312 nan 8.360 nan 0.000 0.506 304 D N 1.106 121.370 120.400 -0.227 0.000 2.468 304 D HA -0.004 4.639 4.640 0.006 0.000 0.218 304 D C 1.011 177.166 176.300 -0.241 0.000 1.155 304 D CA -0.059 53.823 54.000 -0.197 0.000 0.924 304 D CB 0.684 41.366 40.800 -0.195 0.000 1.029 304 D HN 0.006 nan 8.370 nan 0.000 0.515 305 Q N 4.117 123.785 119.800 -0.220 0.000 2.096 305 Q HA -0.199 4.145 4.340 0.006 0.000 0.204 305 Q C 1.782 177.496 176.000 -0.477 0.000 0.982 305 Q CA 1.100 56.762 55.803 -0.234 0.000 0.850 305 Q CB 0.052 28.744 28.738 -0.077 0.000 0.901 305 Q HN 0.505 nan 8.270 nan 0.000 0.422 306 M N 0.344 119.412 119.600 -0.887 0.000 2.065 306 M HA -0.196 4.287 4.480 0.006 0.000 0.259 306 M C 2.039 177.871 176.300 -0.779 0.000 1.069 306 M CA 2.270 56.678 55.300 -1.486 0.000 1.110 306 M CB -0.857 30.743 32.600 -1.667 0.000 1.328 306 M HN 0.348 nan 8.290 nan 0.000 0.405 307 A N -0.553 121.977 122.820 -0.483 0.000 1.898 307 A HA -0.139 4.184 4.320 0.006 0.000 0.216 307 A C 2.146 179.556 177.584 -0.290 0.000 1.181 307 A CA 2.306 54.161 52.037 -0.302 0.000 0.620 307 A CB -1.289 17.630 19.000 -0.135 0.000 0.819 307 A HN 0.605 nan 8.150 nan 0.000 0.442 308 T N 0.031 114.428 114.554 -0.262 0.000 2.652 308 T HA -0.161 4.192 4.350 0.006 0.000 0.267 308 T C 1.800 176.384 174.700 -0.194 0.000 1.039 308 T CA 1.816 63.804 62.100 -0.187 0.000 1.153 308 T CB -0.278 68.487 68.868 -0.173 0.000 0.863 308 T HN 0.652 nan 8.240 nan 0.000 0.428 309 E N 0.323 120.375 120.200 -0.247 0.000 2.106 309 E HA -0.083 4.271 4.350 0.006 0.000 0.192 309 E C 2.429 178.861 176.600 -0.280 0.000 0.984 309 E CA 0.666 56.947 56.400 -0.199 0.000 0.806 309 E CB 0.063 29.689 29.700 -0.124 0.000 0.750 309 E HN 0.218 nan 8.360 nan 0.000 0.458 310 K N 0.659 120.754 120.400 -0.509 0.000 2.103 310 K HA -0.088 4.236 4.320 0.006 0.000 0.204 310 K C 2.184 178.381 176.600 -0.672 0.000 1.052 310 K CA 0.423 56.225 56.287 -0.808 0.000 0.945 310 K CB -0.409 31.138 32.500 -1.587 0.000 0.722 310 K HN 0.102 nan 8.250 nan 0.000 0.443 311 L N 1.313 122.286 121.223 -0.416 0.000 2.017 311 L HA -0.111 4.232 4.340 0.006 0.000 0.208 311 L C 2.427 179.291 176.870 -0.009 0.000 1.073 311 L CA 1.848 56.686 54.840 -0.004 0.000 0.745 311 L CB -1.044 41.066 42.059 0.084 0.000 0.894 311 L HN 0.116 nan 8.230 nan 0.000 0.432 312 S N -1.005 114.677 115.700 -0.030 0.000 2.359 312 S HA -0.267 4.207 4.470 0.006 0.000 0.224 312 S C 1.867 176.466 174.600 -0.001 0.000 1.035 312 S CA 1.815 60.035 58.200 0.033 0.000 1.018 312 S CB -0.543 62.661 63.200 0.006 0.000 0.876 312 S HN 0.699 nan 8.310 nan 0.000 0.448 313 D N -0.237 120.118 120.400 -0.075 0.000 2.144 313 D HA 0.045 4.689 4.640 0.006 0.000 0.200 313 D C 2.061 178.300 176.300 -0.101 0.000 0.978 313 D CA 1.271 55.221 54.000 -0.082 0.000 0.833 313 D CB -0.766 39.967 40.800 -0.111 0.000 0.961 313 D HN 0.462 nan 8.370 nan 0.000 0.470 314 G N 0.386 109.112 108.800 -0.122 0.000 2.440 314 G HA2 -0.236 3.727 3.960 0.006 0.000 0.218 314 G HA3 -0.236 3.727 3.960 0.006 0.000 0.218 314 G C 1.709 176.532 174.900 -0.129 0.000 1.154 314 G CA 0.735 45.729 45.100 -0.177 0.000 0.767 314 G HN 0.345 nan 8.290 nan 0.000 0.552 315 I N -0.044 120.527 120.570 0.003 0.000 2.252 315 I HA -0.127 4.047 4.170 0.006 0.000 0.245 315 I C 3.039 179.203 176.117 0.078 0.000 1.102 315 I CA 0.875 62.218 61.300 0.071 0.000 1.385 315 I CB -0.183 37.848 38.000 0.051 0.000 1.064 315 I HN 0.069 nan 8.210 nan 0.000 0.414 316 R N 0.818 121.344 120.500 0.044 0.000 2.081 316 R HA -0.175 4.169 4.340 0.006 0.000 0.235 316 R C 2.324 178.636 176.300 0.020 0.000 1.131 316 R CA 1.428 57.551 56.100 0.040 0.000 0.960 316 R CB -0.252 30.059 30.300 0.019 0.000 0.856 316 R HN 0.336 nan 8.270 nan 0.000 0.436 317 K N -0.260 120.109 120.400 -0.051 0.000 2.026 317 K HA -0.109 4.215 4.320 0.006 0.000 0.208 317 K C 1.902 178.505 176.600 0.005 0.000 1.048 317 K CA 1.390 57.625 56.287 -0.087 0.000 0.929 317 K CB -0.164 32.197 32.500 -0.231 0.000 0.713 317 K HN 0.020 nan 8.250 nan 0.000 0.439 318 F N 1.425 121.400 119.950 0.042 0.000 2.216 318 F HA -0.133 4.398 4.527 0.006 0.000 0.300 318 F C 2.478 178.297 175.800 0.032 0.000 1.085 318 F CA 0.854 58.877 58.000 0.037 0.000 1.326 318 F CB -0.730 38.289 39.000 0.032 0.000 1.027 318 F HN -0.068 nan 8.300 nan 0.000 0.497 319 S N -0.067 115.760 115.700 0.212 0.000 2.382 319 S HA -0.153 4.320 4.470 0.006 0.000 0.228 319 S C 2.401 177.064 174.600 0.106 0.000 1.027 319 S CA 1.000 59.280 58.200 0.133 0.000 0.991 319 S CB -0.630 62.632 63.200 0.103 0.000 0.823 319 S HN 0.353 nan 8.310 nan 0.000 0.469 320 A N 2.005 124.882 122.820 0.095 0.000 1.933 320 A HA -0.155 4.168 4.320 0.006 0.000 0.218 320 A C 1.769 179.408 177.584 0.092 0.000 1.175 320 A CA 1.642 53.724 52.037 0.074 0.000 0.628 320 A CB -0.581 18.451 19.000 0.052 0.000 0.814 320 A HN 0.357 nan 8.150 nan 0.000 0.444 321 D N -0.064 120.413 120.400 0.129 0.000 2.178 321 D HA -0.077 4.566 4.640 0.006 0.000 0.202 321 D C 1.818 178.187 176.300 0.115 0.000 0.974 321 D CA 0.990 55.069 54.000 0.132 0.000 0.841 321 D CB -0.274 40.642 40.800 0.193 0.000 0.953 321 D HN 0.542 nan 8.370 nan 0.000 0.478 322 I N 1.282 121.922 120.570 0.117 0.000 2.252 322 I HA -0.188 3.985 4.170 0.006 0.000 0.245 322 I C 2.273 178.469 176.117 0.131 0.000 1.102 322 I CA 0.884 62.249 61.300 0.108 0.000 1.385 322 I CB -0.072 37.985 38.000 0.095 0.000 1.064 322 I HN -0.128 nan 8.210 nan 0.000 0.414 323 E N 1.060 121.321 120.200 0.101 0.000 2.110 323 E HA -0.195 4.159 4.350 0.006 0.000 0.193 323 E C 2.340 179.019 176.600 0.131 0.000 0.988 323 E CA 1.433 57.883 56.400 0.083 0.000 0.804 323 E CB -0.289 29.425 29.700 0.024 0.000 0.745 323 E HN 0.519 nan 8.360 nan 0.000 0.458 324 A N 1.316 124.203 122.820 0.111 0.000 1.898 324 A HA -0.135 4.189 4.320 0.006 0.000 0.216 324 A C 2.257 179.913 177.584 0.119 0.000 1.181 324 A CA 1.087 53.188 52.037 0.107 0.000 0.620 324 A CB -0.569 18.481 19.000 0.084 0.000 0.819 324 A HN 0.225 nan 8.150 nan 0.000 0.442 325 L N -1.582 119.712 121.223 0.118 0.000 2.046 325 L HA -0.146 4.198 4.340 0.006 0.000 0.208 325 L C 2.278 179.224 176.870 0.128 0.000 1.077 325 L CA 2.256 57.158 54.840 0.103 0.000 0.747 325 L CB -0.861 41.246 42.059 0.080 0.000 0.896 325 L HN 0.536 nan 8.230 nan 0.000 0.432 326 Y N 0.171 120.493 120.300 0.037 0.000 2.114 326 Y HA -0.326 4.228 4.550 0.006 0.000 0.282 326 Y C 2.333 178.257 175.900 0.040 0.000 1.165 326 Y CA 1.991 60.112 58.100 0.035 0.000 1.148 326 Y CB 0.013 38.502 38.460 0.048 0.000 0.972 326 Y HN 0.091 nan 8.280 nan 0.000 0.504 327 K N 0.424 121.008 120.400 0.307 0.000 2.097 327 K HA -0.165 4.159 4.320 0.006 0.000 0.205 327 K C 2.181 178.841 176.600 0.101 0.000 1.050 327 K CA 1.333 57.745 56.287 0.209 0.000 0.938 327 K CB -0.928 31.675 32.500 0.172 0.000 0.718 327 K HN 0.483 nan 8.250 nan 0.000 0.442 328 L N 0.769 122.041 121.223 0.082 0.000 2.017 328 L HA -0.178 4.165 4.340 0.006 0.000 0.208 328 L C 2.077 178.953 176.870 0.011 0.000 1.073 328 L CA 1.141 56.013 54.840 0.053 0.000 0.745 328 L CB -0.190 41.906 42.059 0.062 0.000 0.894 328 L HN -0.148 nan 8.230 nan 0.000 0.432 329 V N 0.110 120.007 119.914 -0.028 0.000 2.343 329 V HA -0.298 3.826 4.120 0.006 0.000 0.247 329 V C 2.485 178.498 176.094 -0.135 0.000 1.051 329 V CA 2.091 64.332 62.300 -0.099 0.000 1.036 329 V CB -0.648 31.089 31.823 -0.143 0.000 0.654 329 V HN 0.577 nan 8.190 nan 0.000 0.451 330 E N 0.255 120.369 120.200 -0.144 0.000 2.070 330 E HA -0.329 4.024 4.350 0.006 0.000 0.197 330 E C 2.279 178.863 176.600 -0.027 0.000 1.004 330 E CA 1.979 58.320 56.400 -0.098 0.000 0.805 330 E CB -0.150 29.543 29.700 -0.011 0.000 0.744 330 E HN 0.732 nan 8.360 nan 0.000 0.451 331 E N -0.087 120.118 120.200 0.008 0.000 2.077 331 E HA -0.213 4.140 4.350 0.006 0.000 0.193 331 E C 1.980 178.593 176.600 0.023 0.000 0.989 331 E CA 1.033 57.455 56.400 0.037 0.000 0.800 331 E CB 0.160 29.894 29.700 0.056 0.000 0.746 331 E HN 0.047 nan 8.360 nan 0.000 0.452 332 K N 0.194 120.582 120.400 -0.021 0.000 2.103 332 K HA -0.123 4.200 4.320 0.006 0.000 0.204 332 K C 2.059 178.564 176.600 -0.159 0.000 1.052 332 K CA 0.938 57.193 56.287 -0.054 0.000 0.945 332 K CB -0.378 32.054 32.500 -0.113 0.000 0.722 332 K HN 0.210 nan 8.250 nan 0.000 0.443 333 M N 1.175 120.653 119.600 -0.204 0.000 2.108 333 M HA -0.112 4.371 4.480 0.006 0.000 0.261 333 M C 1.920 178.131 176.300 -0.148 0.000 1.066 333 M CA 1.395 56.544 55.300 -0.251 0.000 1.107 333 M CB -0.385 32.113 32.600 -0.169 0.000 1.356 333 M HN 0.043 nan 8.290 nan 0.000 0.406 334 L N -0.638 120.552 121.223 -0.056 0.000 2.046 334 L HA -0.244 4.100 4.340 0.006 0.000 0.208 334 L C 2.278 179.051 176.870 -0.162 0.000 1.077 334 L CA 1.608 56.359 54.840 -0.147 0.000 0.747 334 L CB -0.684 41.325 42.059 -0.084 0.000 0.896 334 L HN 0.390 nan 8.230 nan 0.000 0.432 335 E N -0.989 119.259 120.200 0.080 0.000 2.085 335 E HA -0.243 4.110 4.350 0.006 0.000 0.194 335 E C 2.071 178.844 176.600 0.288 0.000 0.994 335 E CA 1.207 57.773 56.400 0.277 0.000 0.801 335 E CB -0.124 29.734 29.700 0.263 0.000 0.743 335 E HN 0.609 nan 8.360 nan 0.000 0.453 336 H N -0.683 118.376 119.070 -0.018 0.000 2.326 336 H HA -0.087 4.473 4.556 0.006 0.000 0.301 336 H C 2.086 177.371 175.328 -0.072 0.000 1.081 336 H CA 1.355 57.363 56.048 -0.066 0.000 1.334 336 H CB -0.051 29.609 29.762 -0.170 0.000 1.385 336 H HN 0.331 nan 8.280 nan 0.000 0.504 337 H N -0.611 118.484 119.070 0.041 0.000 2.319 337 H HA -0.120 4.439 4.556 0.006 0.000 0.299 337 H C 2.196 177.512 175.328 -0.020 0.000 1.092 337 H CA 1.550 57.570 56.048 -0.046 0.000 1.302 337 H CB -0.011 29.658 29.762 -0.155 0.000 1.373 337 H HN 0.504 nan 8.280 nan 0.000 0.497 338 H N -1.214 117.906 119.070 0.085 0.000 2.395 338 H HA -0.003 4.556 4.556 0.006 0.000 0.299 338 H C 0.506 175.633 175.328 -0.335 0.000 1.070 338 H CA 0.395 56.346 56.048 -0.163 0.000 1.356 338 H CB 0.358 29.953 29.762 -0.277 0.000 1.401 338 H HN 0.372 nan 8.280 nan 0.000 0.524 339 H N 0.000 119.162 119.070 0.154 0.000 2.539 339 H HA 0.000 4.560 4.556 0.006 0.000 0.296 339 H CA 0.000 56.086 56.048 0.064 0.000 1.023 339 H CB 0.000 29.788 29.762 0.043 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496