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 3dtt_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKIAVLGTG TVGRTXAGAL ADLGHEVTIG TRDPKATLAR AXXXXXXXPP DATA SEQUENCE FSQWLPEHPH VHLAAFADVA AGAELVVNAT EGASSIAALT AAGAENLAGK DATA SEQUENCE ILVDIANPLD FSHGXPPTLN PVNTDSLGEQ IQRTFPEAKV VKTLNTXNAS DATA SEQUENCE LXVDPGRAAG GDHSVFVSGN DAAAKAEVAT LLKSLGHQDV IDLGDITTAR DATA SEQUENCE GAEXLLPVWI RLWGALGTAN FNFKIAR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.974 174.900 0.124 0.000 0.946 0 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 I N 2.251 122.846 120.570 0.041 0.000 2.404 3 I HA 0.530 4.700 4.170 -0.000 0.000 0.293 3 I C -0.107 176.032 176.117 0.037 0.000 0.992 3 I CA -0.908 60.395 61.300 0.006 0.000 1.149 3 I CB 1.922 39.894 38.000 -0.048 0.000 1.315 3 I HN 0.573 nan 8.210 nan 0.000 0.446 4 A N 6.557 129.392 122.820 0.024 0.000 2.271 4 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 4 A C -0.602 176.997 177.584 0.026 0.000 1.245 4 A CA -0.462 51.601 52.037 0.043 0.000 0.857 4 A CB 0.955 19.976 19.000 0.036 0.000 1.175 4 A HN 0.461 nan 8.150 nan 0.000 0.512 5 V N 4.761 124.705 119.914 0.049 0.000 2.328 5 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 5 V C -0.086 176.041 176.094 0.054 0.000 1.021 5 V CA -0.179 62.141 62.300 0.033 0.000 0.838 5 V CB 0.871 32.719 31.823 0.041 0.000 0.999 5 V HN 0.744 nan 8.190 nan 0.000 0.447 6 L N 5.518 126.756 121.223 0.024 0.000 2.342 6 L HA 0.748 5.088 4.340 -0.000 0.000 0.285 6 L C 0.750 177.659 176.870 0.064 0.000 1.095 6 L CA 0.134 55.016 54.840 0.070 0.000 0.843 6 L CB 0.450 42.417 42.059 -0.152 0.000 1.201 6 L HN 0.862 nan 8.230 nan 0.000 0.445 7 G N 1.024 109.908 108.800 0.139 0.000 2.326 7 G HA2 0.092 4.051 3.960 -0.000 0.000 0.299 7 G HA3 0.092 4.051 3.960 -0.000 0.000 0.299 7 G C -0.089 174.792 174.900 -0.032 0.000 1.643 7 G CA -0.165 44.965 45.100 0.050 0.000 0.916 7 G HN 0.519 nan 8.290 nan 0.000 0.700 8 T N -0.551 113.947 114.554 -0.093 0.000 3.129 8 T HA 0.576 4.926 4.350 -0.000 0.000 0.267 8 T C 1.265 175.907 174.700 -0.097 0.000 1.018 8 T CA 0.999 63.006 62.100 -0.154 0.000 0.903 8 T CB 0.753 69.349 68.868 -0.454 0.000 1.067 8 T HN 1.432 nan 8.240 nan 0.000 0.549 9 G N 0.479 109.220 108.800 -0.100 0.000 2.525 9 G HA2 0.354 4.314 3.960 -0.000 0.000 0.287 9 G HA3 0.354 4.314 3.960 -0.000 0.000 0.287 9 G C 0.991 175.803 174.900 -0.148 0.000 1.350 9 G CA 0.127 45.168 45.100 -0.098 0.000 1.039 9 G HN 0.125 nan 8.290 nan 0.000 0.513 10 T N -1.225 113.254 114.554 -0.126 0.000 2.737 10 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 10 T C 2.453 177.071 174.700 -0.137 0.000 1.040 10 T CA 1.987 64.004 62.100 -0.137 0.000 1.142 10 T CB -0.252 68.561 68.868 -0.091 0.000 0.861 10 T HN 0.140 nan 8.240 nan 0.000 0.456 11 V N 0.976 120.821 119.914 -0.116 0.000 2.307 11 V HA 0.010 4.130 4.120 -0.000 0.000 0.245 11 V C 2.964 178.999 176.094 -0.100 0.000 1.045 11 V CA 1.950 64.190 62.300 -0.100 0.000 1.024 11 V CB -1.418 30.349 31.823 -0.093 0.000 0.651 11 V HN 0.617 nan 8.190 nan 0.000 0.449 12 G N -0.175 108.558 108.800 -0.112 0.000 2.440 12 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 12 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 12 G C 1.757 176.557 174.900 -0.167 0.000 1.154 12 G CA 0.794 45.833 45.100 -0.103 0.000 0.767 12 G HN 0.437 nan 8.290 nan 0.000 0.552 13 R N -0.032 120.258 120.500 -0.350 0.000 2.073 13 R HA 0.012 4.351 4.340 -0.000 0.000 0.234 13 R C 1.534 177.727 176.300 -0.178 0.000 1.134 13 R CA 1.043 56.741 56.100 -0.669 0.000 0.952 13 R CB -0.816 28.796 30.300 -1.146 0.000 0.850 13 R HN 0.268 nan 8.270 nan 0.000 0.433 17 G N 0.583 109.486 108.800 0.171 0.000 2.421 17 G HA2 0.106 4.066 3.960 -0.000 0.000 0.216 17 G HA3 0.106 4.066 3.960 -0.000 0.000 0.216 17 G C 1.687 176.683 174.900 0.161 0.000 1.171 17 G CA 2.047 47.221 45.100 0.124 0.000 0.775 17 G HN 1.315 nan 8.290 nan 0.000 0.543 18 A N 0.505 123.402 122.820 0.128 0.000 1.902 18 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 18 A C 2.453 180.112 177.584 0.125 0.000 1.181 18 A CA 1.310 53.413 52.037 0.111 0.000 0.623 18 A CB -0.409 18.642 19.000 0.086 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.443 19 L N -0.812 120.493 121.223 0.137 0.000 2.093 19 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 19 L C 3.083 180.087 176.870 0.224 0.000 1.085 19 L CA 0.978 55.938 54.840 0.201 0.000 0.755 19 L CB -0.543 41.584 42.059 0.112 0.000 0.904 19 L HN 0.428 nan 8.230 nan 0.000 0.435 20 A N -0.022 122.896 122.820 0.163 0.000 1.902 20 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 20 A C 1.893 179.505 177.584 0.047 0.000 1.181 20 A CA 1.984 54.092 52.037 0.120 0.000 0.623 20 A CB -0.515 18.578 19.000 0.155 0.000 0.818 20 A HN 0.355 nan 8.150 nan 0.000 0.443 21 D N -0.040 120.403 120.400 0.071 0.000 2.218 21 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 21 D C 1.574 177.871 176.300 -0.005 0.000 0.976 21 D CA 0.799 54.816 54.000 0.028 0.000 0.853 21 D CB -0.276 40.558 40.800 0.057 0.000 0.939 21 D HN 0.462 nan 8.370 nan 0.000 0.481 22 L N -0.685 120.550 121.223 0.021 0.000 2.610 22 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 22 L C 1.544 178.296 176.870 -0.197 0.000 1.149 22 L CA 0.482 55.303 54.840 -0.032 0.000 0.872 22 L CB -0.014 42.092 42.059 0.078 0.000 0.992 22 L HN 0.158 nan 8.230 nan 0.000 0.447 23 G N -1.556 107.136 108.800 -0.181 0.000 2.179 23 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 23 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 23 G C 0.227 174.978 174.900 -0.248 0.000 0.990 23 G CA -0.509 44.451 45.100 -0.233 0.000 0.646 23 G HN 0.359 nan 8.290 nan 0.000 0.517 24 H N 0.990 120.056 119.070 -0.007 0.000 2.615 24 H HA 0.351 4.907 4.556 -0.000 0.000 0.363 24 H C 0.027 175.366 175.328 0.018 0.000 1.148 24 H CA 0.128 56.182 56.048 0.010 0.000 1.401 24 H CB 0.805 30.581 29.762 0.024 0.000 1.461 24 H HN 0.201 nan 8.280 nan 0.000 0.588 25 E N 2.505 122.797 120.200 0.153 0.000 2.044 25 E HA 0.191 4.540 4.350 -0.000 0.000 0.282 25 E C -0.503 176.177 176.600 0.133 0.000 1.031 25 E CA -0.430 56.038 56.400 0.114 0.000 0.824 25 E CB 0.996 30.746 29.700 0.083 0.000 1.076 25 E HN 0.217 nan 8.360 nan 0.000 0.395 26 V N 3.259 123.263 119.914 0.150 0.000 2.435 26 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 26 V C 0.452 176.653 176.094 0.177 0.000 1.030 26 V CA -0.666 61.726 62.300 0.153 0.000 0.881 26 V CB 1.755 33.676 31.823 0.164 0.000 0.983 26 V HN 0.665 nan 8.190 nan 0.000 0.445 27 T N 2.618 117.270 114.554 0.163 0.000 2.885 27 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 27 T C -0.663 174.130 174.700 0.155 0.000 1.019 27 T CA -0.588 61.624 62.100 0.186 0.000 1.010 27 T CB 2.131 71.112 68.868 0.188 0.000 1.022 27 T HN 0.518 nan 8.240 nan 0.000 0.466 28 I N 1.500 122.162 120.570 0.153 0.000 2.436 28 I HA 0.662 4.831 4.170 -0.000 0.000 0.289 28 I C 0.266 176.420 176.117 0.061 0.000 1.010 28 I CA -0.615 60.769 61.300 0.140 0.000 1.098 28 I CB 1.157 39.307 38.000 0.250 0.000 1.266 28 I HN 0.961 nan 8.210 nan 0.000 0.434 29 G N 4.168 113.017 108.800 0.081 0.000 2.367 29 G HA2 0.575 4.535 3.960 -0.000 0.000 0.314 29 G HA3 0.575 4.535 3.960 -0.000 0.000 0.314 29 G C -0.850 173.997 174.900 -0.089 0.000 1.130 29 G CA -0.213 44.941 45.100 0.089 0.000 0.864 29 G HN 0.552 nan 8.290 nan 0.000 0.486 30 T N -0.014 114.197 114.554 -0.571 0.000 2.816 30 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 30 T C 1.302 175.160 174.700 -1.404 0.000 1.230 30 T CA -0.648 60.917 62.100 -0.892 0.000 1.007 30 T CB 1.547 70.073 68.868 -0.571 0.000 1.289 30 T HN 0.449 nan 8.240 nan 0.000 0.508 31 R N 0.440 120.286 120.500 -1.091 0.000 2.062 31 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 31 R C -0.149 175.907 176.300 -0.407 0.000 1.136 31 R CA 1.179 56.860 56.100 -0.698 0.000 0.948 31 R CB 0.110 30.237 30.300 -0.288 0.000 0.845 31 R HN 0.472 nan 8.270 nan 0.000 0.430 32 D N -1.462 118.743 120.400 -0.325 0.000 2.386 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 32 D C -2.210 173.965 176.300 -0.208 0.000 1.336 32 D CA -2.288 51.584 54.000 -0.212 0.000 0.976 32 D CB 1.748 42.463 40.800 -0.141 0.000 1.257 32 D HN -0.250 nan 8.370 nan 0.000 0.570 33 P HA -0.178 nan 4.420 nan 0.000 0.216 33 P C 1.348 178.585 177.300 -0.104 0.000 1.153 33 P CA 2.199 65.199 63.100 -0.167 0.000 0.858 33 P CB 0.357 31.980 31.700 -0.129 0.000 0.789 34 K N -0.062 120.291 120.400 -0.077 0.000 2.002 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 34 K C 2.288 178.859 176.600 -0.047 0.000 1.048 34 K CA 1.902 58.163 56.287 -0.045 0.000 0.930 34 K CB -1.807 30.672 32.500 -0.035 0.000 0.714 34 K HN 0.179 nan 8.250 nan 0.000 0.438 35 A N 0.772 123.551 122.820 -0.069 0.000 1.902 35 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 35 A C 2.632 180.171 177.584 -0.074 0.000 1.181 35 A CA 2.458 54.455 52.037 -0.066 0.000 0.623 35 A CB -1.009 17.945 19.000 -0.076 0.000 0.818 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 T N 0.495 114.975 114.554 -0.123 0.000 2.708 36 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 36 T C 1.762 176.434 174.700 -0.047 0.000 1.037 36 T CA 1.534 63.540 62.100 -0.156 0.000 1.146 36 T CB -0.386 68.276 68.868 -0.343 0.000 0.865 36 T HN 0.370 nan 8.240 nan 0.000 0.435 37 L N 0.729 121.950 121.223 -0.003 0.000 2.275 37 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 37 L C 2.750 179.657 176.870 0.062 0.000 1.119 37 L CA 0.713 55.607 54.840 0.090 0.000 0.790 37 L CB -0.502 41.611 42.059 0.091 0.000 0.919 37 L HN 0.219 nan 8.230 nan 0.000 0.443 38 A N -0.187 122.647 122.820 0.023 0.000 2.206 38 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 38 A C 1.178 178.775 177.584 0.021 0.000 1.158 38 A CA 0.147 52.194 52.037 0.018 0.000 0.761 38 A CB -0.319 18.682 19.000 0.002 0.000 0.801 38 A HN 0.268 nan 8.150 nan 0.000 0.473 39 R N -0.628 119.888 120.500 0.028 0.000 2.679 39 R HA 0.465 4.804 4.340 -0.000 0.000 0.269 39 R C 1.120 177.446 176.300 0.042 0.000 1.076 39 R CA 0.025 56.142 56.100 0.028 0.000 1.160 39 R CB 0.230 30.546 30.300 0.026 0.000 1.054 39 R HN 0.378 nan 8.270 nan 0.000 0.507 49 P HA 0.278 nan 4.420 nan 0.000 0.281 49 P C 0.442 177.843 177.300 0.169 0.000 1.249 49 P CA -0.477 62.692 63.100 0.115 0.000 0.810 49 P CB 1.065 32.822 31.700 0.095 0.000 1.008 50 F N 2.079 122.067 119.950 0.062 0.000 2.161 50 F HA -0.256 4.270 4.527 -0.000 0.000 0.300 50 F C 2.407 178.315 175.800 0.180 0.000 1.089 50 F CA 2.311 60.377 58.000 0.110 0.000 1.282 50 F CB -0.296 38.722 39.000 0.030 0.000 1.010 50 F HN 0.382 nan 8.300 nan 0.000 0.485 51 S N -0.330 115.528 115.700 0.262 0.000 2.419 51 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 51 S C 1.990 176.633 174.600 0.072 0.000 1.019 51 S CA 1.313 59.609 58.200 0.160 0.000 0.982 51 S CB -1.196 62.081 63.200 0.128 0.000 0.789 51 S HN 0.607 nan 8.310 nan 0.000 0.490 52 Q N 0.473 120.316 119.800 0.072 0.000 2.204 52 Q HA 0.162 4.502 4.340 -0.000 0.000 0.198 52 Q C 1.697 177.716 176.000 0.032 0.000 0.946 52 Q CA 0.990 56.819 55.803 0.044 0.000 0.859 52 Q CB -1.528 27.245 28.738 0.058 0.000 0.946 52 Q HN 0.891 nan 8.270 nan 0.000 0.474 53 W N 0.447 121.656 121.300 -0.152 0.000 2.379 53 W HA -0.078 4.582 4.660 -0.000 0.000 0.307 53 W C 1.783 178.194 176.519 -0.180 0.000 1.200 53 W CA 1.571 58.810 57.345 -0.177 0.000 1.297 53 W CB -0.291 28.983 29.460 -0.311 0.000 1.140 53 W HN 0.340 nan 8.180 nan 0.000 0.507 54 L N 2.354 123.451 121.223 -0.210 0.000 2.013 54 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 54 L C -0.460 176.227 176.870 -0.306 0.000 1.073 54 L CA 2.573 57.220 54.840 -0.322 0.000 0.753 54 L CB -1.949 40.054 42.059 -0.094 0.000 0.890 54 L HN -0.074 nan 8.230 nan 0.000 0.432 55 P HA -0.119 nan 4.420 nan 0.000 0.225 55 P C 1.105 178.250 177.300 -0.258 0.000 1.148 55 P CA 1.013 64.005 63.100 -0.179 0.000 0.779 55 P CB -0.070 31.564 31.700 -0.110 0.000 0.780 56 E N -1.282 118.703 120.200 -0.359 0.000 2.427 56 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 56 E C 0.615 176.736 176.600 -0.798 0.000 1.028 56 E CA 0.526 56.632 56.400 -0.490 0.000 0.864 56 E CB -0.833 28.585 29.700 -0.470 0.000 0.813 56 E HN 0.629 nan 8.360 nan 0.000 0.514 57 H N -0.531 118.204 119.070 -0.559 0.000 2.336 57 H HA 0.191 4.747 4.556 -0.000 0.000 0.230 57 H C -1.956 173.191 175.328 -0.301 0.000 1.426 57 H CA -1.730 54.043 56.048 -0.458 0.000 1.359 57 H CB 1.196 30.505 29.762 -0.755 0.000 1.555 57 H HN 0.192 nan 8.280 nan 0.000 0.512 58 P HA -0.175 nan 4.420 nan 0.000 0.219 58 P C 0.828 178.005 177.300 -0.205 0.000 1.146 58 P CA 1.311 64.275 63.100 -0.227 0.000 0.808 58 P CB 0.280 31.791 31.700 -0.315 0.000 0.779 59 H N -1.082 117.984 119.070 -0.007 0.000 2.524 59 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 59 H C 0.619 175.994 175.328 0.078 0.000 1.016 59 H CA -0.107 55.960 56.048 0.031 0.000 1.270 59 H CB -0.324 29.455 29.762 0.028 0.000 1.394 59 H HN -0.051 nan 8.280 nan 0.000 0.568 60 V N 1.429 121.446 119.914 0.173 0.000 2.498 60 V HA 0.063 4.183 4.120 -0.000 0.000 0.279 60 V C -0.219 176.011 176.094 0.227 0.000 1.048 60 V CA -0.482 61.940 62.300 0.204 0.000 0.967 60 V CB 0.808 32.756 31.823 0.208 0.000 0.988 60 V HN 0.376 nan 8.190 nan 0.000 0.473 61 H N 4.499 123.656 119.070 0.146 0.000 2.476 61 H HA 0.596 5.151 4.556 -0.000 0.000 0.328 61 H C -0.811 174.614 175.328 0.162 0.000 1.073 61 H CA -0.723 55.403 56.048 0.129 0.000 1.229 61 H CB 1.452 31.269 29.762 0.092 0.000 1.432 61 H HN 0.573 nan 8.280 nan 0.000 0.477 62 L N 4.885 125.916 121.223 -0.321 0.000 2.326 62 L HA 0.703 5.043 4.340 -0.000 0.000 0.278 62 L C -0.800 175.763 176.870 -0.513 0.000 1.092 62 L CA 0.332 55.033 54.840 -0.232 0.000 0.810 62 L CB 0.335 42.409 42.059 0.026 0.000 1.153 62 L HN 0.889 nan 8.230 nan 0.000 0.439 63 A N 3.576 126.230 122.820 -0.277 0.000 2.581 63 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 63 A C -0.992 176.500 177.584 -0.154 0.000 1.119 63 A CA -0.369 51.558 52.037 -0.183 0.000 0.670 63 A CB 0.258 19.220 19.000 -0.063 0.000 1.280 63 A HN 1.142 nan 8.150 nan 0.000 0.425 64 A N -0.330 122.416 122.820 -0.123 0.000 2.425 64 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 64 A C 0.630 178.181 177.584 -0.055 0.000 1.077 64 A CA -0.078 51.859 52.037 -0.167 0.000 0.781 64 A CB -0.548 18.390 19.000 -0.103 0.000 1.020 64 A HN 1.074 nan 8.150 nan 0.000 0.494 65 F N 1.507 121.428 119.950 -0.048 0.000 2.085 65 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 65 F C 2.693 178.472 175.800 -0.035 0.000 1.096 65 F CA 2.234 60.206 58.000 -0.047 0.000 1.227 65 F CB -1.211 37.758 39.000 -0.051 0.000 0.983 65 F HN 0.607 nan 8.300 nan 0.000 0.482 66 A N -0.390 122.536 122.820 0.176 0.000 1.930 66 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 66 A C 1.996 179.620 177.584 0.067 0.000 1.175 66 A CA 1.876 53.969 52.037 0.093 0.000 0.627 66 A CB -0.712 18.332 19.000 0.073 0.000 0.815 66 A HN 0.338 nan 8.150 nan 0.000 0.443 67 D N -0.190 120.249 120.400 0.065 0.000 2.183 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 67 D C 2.211 178.558 176.300 0.078 0.000 0.969 67 D CA 1.700 55.739 54.000 0.063 0.000 0.842 67 D CB -0.281 40.556 40.800 0.061 0.000 0.957 67 D HN 0.467 nan 8.370 nan 0.000 0.484 68 V N -0.518 119.447 119.914 0.086 0.000 2.488 68 V HA 0.068 4.187 4.120 -0.000 0.000 0.246 68 V C 2.379 178.512 176.094 0.065 0.000 1.046 68 V CA 1.349 63.705 62.300 0.093 0.000 1.053 68 V CB -0.841 31.043 31.823 0.102 0.000 0.679 68 V HN 0.071 nan 8.190 nan 0.000 0.458 69 A N 0.942 123.791 122.820 0.049 0.000 1.898 69 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 69 A C 2.522 180.111 177.584 0.009 0.000 1.181 69 A CA 2.337 54.380 52.037 0.009 0.000 0.620 69 A CB -1.139 17.846 19.000 -0.025 0.000 0.819 69 A HN 0.959 nan 8.150 nan 0.000 0.442 70 A N -0.482 122.350 122.820 0.021 0.000 1.892 70 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 70 A C 2.357 179.954 177.584 0.022 0.000 1.188 70 A CA 2.076 54.125 52.037 0.020 0.000 0.631 70 A CB -1.338 17.678 19.000 0.027 0.000 0.822 70 A HN 0.811 nan 8.150 nan 0.000 0.447 71 G N -1.130 107.690 108.800 0.032 0.000 2.572 71 G HA2 0.363 4.323 3.960 -0.000 0.000 0.216 71 G HA3 0.363 4.323 3.960 -0.000 0.000 0.216 71 G C 0.700 175.619 174.900 0.031 0.000 1.133 71 G CA 0.738 45.858 45.100 0.033 0.000 0.791 71 G HN 0.843 nan 8.290 nan 0.000 0.538 72 A N 0.008 122.844 122.820 0.028 0.000 2.351 72 A HA 0.577 4.896 4.320 -0.000 0.000 0.257 72 A C 0.888 178.477 177.584 0.010 0.000 1.087 72 A CA -0.160 51.890 52.037 0.022 0.000 0.798 72 A CB 0.741 19.750 19.000 0.016 0.000 1.033 72 A HN 0.306 nan 8.150 nan 0.000 0.488 73 E N 0.042 120.247 120.200 0.009 0.000 2.166 73 E HA 0.190 4.540 4.350 -0.000 0.000 0.192 73 E C 0.028 176.622 176.600 -0.010 0.000 0.967 73 E CA 0.266 56.668 56.400 0.004 0.000 0.840 73 E CB 0.333 30.041 29.700 0.014 0.000 0.795 73 E HN 0.575 nan 8.360 nan 0.000 0.470 74 L N 0.835 122.046 121.223 -0.019 0.000 2.401 74 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 74 L C -1.505 175.340 176.870 -0.042 0.000 0.991 74 L CA -0.924 53.894 54.840 -0.037 0.000 0.818 74 L CB 2.008 44.036 42.059 -0.052 0.000 1.321 74 L HN -0.255 nan 8.230 nan 0.000 0.413 75 V N 4.512 124.394 119.914 -0.055 0.000 2.540 75 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 75 V C -0.501 175.550 176.094 -0.071 0.000 1.035 75 V CA -0.643 61.619 62.300 -0.063 0.000 0.873 75 V CB 1.952 33.721 31.823 -0.090 0.000 0.992 75 V HN 0.491 nan 8.190 nan 0.000 0.428 76 V N 3.553 123.430 119.914 -0.062 0.000 2.417 76 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 76 V C -0.038 176.009 176.094 -0.078 0.000 1.024 76 V CA -0.699 61.563 62.300 -0.064 0.000 0.861 76 V CB 1.745 33.540 31.823 -0.047 0.000 0.985 76 V HN 0.910 nan 8.190 nan 0.000 0.436 77 N N 3.950 122.595 118.700 -0.091 0.000 2.420 77 N HA 0.495 5.235 4.740 -0.000 0.000 0.249 77 N C 0.084 175.544 175.510 -0.085 0.000 1.033 77 N CA -0.002 52.982 53.050 -0.109 0.000 0.944 77 N CB 1.442 39.858 38.487 -0.118 0.000 1.113 77 N HN 0.806 nan 8.380 nan 0.000 0.502 78 A N 2.617 125.391 122.820 -0.077 0.000 2.705 78 A HA 0.244 4.563 4.320 -0.000 0.000 0.294 78 A C 0.294 177.845 177.584 -0.055 0.000 1.039 78 A CA -0.490 51.509 52.037 -0.064 0.000 1.005 78 A CB -0.609 18.358 19.000 -0.056 0.000 1.192 78 A HN 0.624 nan 8.150 nan 0.000 0.513 79 T N -2.624 111.890 114.554 -0.067 0.000 2.927 79 T HA 0.496 4.846 4.350 -0.000 0.000 0.281 79 T C 0.027 174.708 174.700 -0.032 0.000 0.998 79 T CA -0.689 61.382 62.100 -0.048 0.000 1.019 79 T CB 1.100 69.908 68.868 -0.100 0.000 1.061 79 T HN 0.392 nan 8.240 nan 0.000 0.518 80 E N 0.417 120.613 120.200 -0.006 0.000 2.585 80 E HA 0.083 4.433 4.350 -0.000 0.000 0.252 80 E C 1.547 178.156 176.600 0.016 0.000 0.981 80 E CA 0.189 56.600 56.400 0.019 0.000 0.943 80 E CB -0.049 29.670 29.700 0.033 0.000 0.923 80 E HN 0.864 nan 8.360 nan 0.000 0.486 81 G N 4.321 113.135 108.800 0.023 0.000 2.513 81 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 81 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 81 G C 1.387 176.297 174.900 0.016 0.000 1.160 81 G CA 0.872 45.977 45.100 0.008 0.000 0.767 81 G HN 0.696 nan 8.290 nan 0.000 0.571 82 A N 0.048 122.894 122.820 0.043 0.000 2.076 82 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 82 A C 2.388 179.991 177.584 0.032 0.000 1.160 82 A CA 2.149 54.213 52.037 0.044 0.000 0.653 82 A CB -0.166 18.882 19.000 0.080 0.000 0.801 82 A HN 0.323 nan 8.150 nan 0.000 0.455 83 S N -1.018 114.697 115.700 0.025 0.000 2.559 83 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 83 S C 1.665 176.255 174.600 -0.015 0.000 1.000 83 S CA 0.378 58.587 58.200 0.015 0.000 0.948 83 S CB 0.333 63.549 63.200 0.027 0.000 0.870 83 S HN 0.534 nan 8.310 nan 0.000 0.497 84 S N 2.517 118.201 115.700 -0.025 0.000 2.368 84 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 84 S C 1.795 176.374 174.600 -0.035 0.000 1.030 84 S CA 0.944 59.108 58.200 -0.060 0.000 0.999 84 S CB -0.226 62.946 63.200 -0.046 0.000 0.844 84 S HN 0.402 nan 8.310 nan 0.000 0.459 85 I N 1.895 122.478 120.570 0.022 0.000 2.208 85 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 85 I C 2.701 178.866 176.117 0.080 0.000 1.097 85 I CA 1.367 62.719 61.300 0.088 0.000 1.363 85 I CB -1.685 36.344 38.000 0.048 0.000 1.051 85 I HN 0.241 nan 8.210 nan 0.000 0.413 86 A N 0.851 123.688 122.820 0.029 0.000 1.902 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 86 A C 2.593 180.171 177.584 -0.011 0.000 1.181 86 A CA 1.973 54.027 52.037 0.029 0.000 0.623 86 A CB -0.760 18.260 19.000 0.033 0.000 0.818 86 A HN 0.419 nan 8.150 nan 0.000 0.443 87 A N -0.211 122.536 122.820 -0.122 0.000 1.877 87 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 87 A C 2.162 179.460 177.584 -0.476 0.000 1.186 87 A CA 1.559 53.332 52.037 -0.439 0.000 0.620 87 A CB -0.662 17.920 19.000 -0.697 0.000 0.822 87 A HN 0.467 nan 8.150 nan 0.000 0.443 88 L N -0.714 120.323 121.223 -0.309 0.000 2.141 88 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 88 L C 2.720 179.497 176.870 -0.154 0.000 1.094 88 L CA 1.582 56.219 54.840 -0.338 0.000 0.763 88 L CB -0.776 41.034 42.059 -0.414 0.000 0.908 88 L HN 0.339 nan 8.230 nan 0.000 0.437 89 T N -0.110 114.534 114.554 0.151 0.000 2.746 89 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 89 T C 2.040 176.804 174.700 0.105 0.000 1.039 89 T CA 1.322 63.567 62.100 0.242 0.000 1.142 89 T CB -0.203 68.776 68.868 0.186 0.000 0.866 89 T HN 0.447 nan 8.240 nan 0.000 0.444 90 A N 1.423 124.282 122.820 0.064 0.000 1.933 90 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 90 A C 2.642 180.282 177.584 0.094 0.000 1.175 90 A CA 1.709 53.810 52.037 0.107 0.000 0.628 90 A CB -1.044 18.088 19.000 0.219 0.000 0.814 90 A HN 0.498 nan 8.150 nan 0.000 0.444 91 A N -1.071 121.751 122.820 0.003 0.000 1.940 91 A HA 0.349 4.669 4.320 -0.000 0.000 0.219 91 A C 1.610 179.182 177.584 -0.021 0.000 1.176 91 A CA 1.630 53.655 52.037 -0.020 0.000 0.631 91 A CB -1.139 17.760 19.000 -0.169 0.000 0.814 91 A HN 2.222 nan 8.150 nan 0.000 0.446 92 G N -2.811 105.977 108.800 -0.020 0.000 3.421 92 G HA2 0.302 4.262 3.960 -0.000 0.000 0.686 92 G HA3 0.302 4.262 3.960 -0.000 0.000 0.686 92 G C 0.602 175.507 174.900 0.008 0.000 1.056 92 G CA 0.217 45.333 45.100 0.028 0.000 0.891 92 G HN 1.361 nan 8.290 nan 0.000 0.514 93 A N 2.121 125.025 122.820 0.141 0.000 1.917 93 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 93 A C 2.352 179.989 177.584 0.090 0.000 1.182 93 A CA 2.362 54.527 52.037 0.214 0.000 0.633 93 A CB -0.291 18.922 19.000 0.355 0.000 0.819 93 A HN 1.556 nan 8.150 nan 0.000 0.448 94 E N 0.493 120.733 120.200 0.066 0.000 2.160 94 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 94 E C 0.882 177.491 176.600 0.015 0.000 0.991 94 E CA 1.546 57.969 56.400 0.039 0.000 0.810 94 E CB -0.762 28.959 29.700 0.035 0.000 0.742 94 E HN 0.626 nan 8.360 nan 0.000 0.466 95 N N 0.414 119.113 118.700 -0.002 0.000 2.463 95 N HA 0.081 4.821 4.740 -0.000 0.000 0.181 95 N C 1.796 177.278 175.510 -0.047 0.000 1.078 95 N CA 0.442 53.480 53.050 -0.019 0.000 0.902 95 N CB 0.227 38.703 38.487 -0.019 0.000 0.970 95 N HN 0.293 nan 8.380 nan 0.000 0.451 96 L N 0.102 121.281 121.223 -0.072 0.000 2.515 96 L HA 0.315 4.655 4.340 -0.000 0.000 0.223 96 L C 0.786 177.632 176.870 -0.039 0.000 1.079 96 L CA -0.227 54.551 54.840 -0.103 0.000 0.857 96 L CB -0.138 41.778 42.059 -0.238 0.000 1.050 96 L HN -0.089 nan 8.230 nan 0.000 0.476 97 A N 0.766 123.585 122.820 -0.001 0.000 2.566 97 A HA 0.333 4.653 4.320 -0.000 0.000 0.245 97 A C 1.482 179.071 177.584 0.008 0.000 1.056 97 A CA 0.849 52.898 52.037 0.019 0.000 0.757 97 A CB -0.488 18.530 19.000 0.029 0.000 0.979 97 A HN 0.621 nan 8.150 nan 0.000 0.508 98 G N 2.035 110.841 108.800 0.010 0.000 2.184 98 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 98 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 98 G C 0.243 175.142 174.900 -0.002 0.000 0.975 98 G CA 0.991 46.094 45.100 0.005 0.000 0.642 98 G HN 0.882 nan 8.290 nan 0.000 0.536 99 K N -0.271 120.123 120.400 -0.010 0.000 2.156 99 K HA 0.679 4.999 4.320 -0.000 0.000 0.250 99 K C 0.446 177.032 176.600 -0.024 0.000 0.955 99 K CA -1.071 55.205 56.287 -0.019 0.000 0.855 99 K CB 1.751 34.234 32.500 -0.028 0.000 1.101 99 K HN 0.163 nan 8.250 nan 0.000 0.434 100 I N 2.546 123.100 120.570 -0.025 0.000 2.556 100 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 100 I C -0.387 175.703 176.117 -0.045 0.000 1.114 100 I CA -0.306 60.976 61.300 -0.029 0.000 1.418 100 I CB 0.327 38.311 38.000 -0.027 0.000 1.394 100 I HN 0.236 nan 8.210 nan 0.000 0.552 101 L N 8.895 130.089 121.223 -0.048 0.000 2.324 101 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 101 L C -0.503 176.334 176.870 -0.056 0.000 1.012 101 L CA -0.384 54.415 54.840 -0.068 0.000 0.859 101 L CB 1.207 43.215 42.059 -0.086 0.000 1.224 101 L HN 0.251 nan 8.230 nan 0.000 0.429 102 V N 4.155 124.034 119.914 -0.058 0.000 2.427 102 V HA 0.205 4.325 4.120 -0.000 0.000 0.268 102 V C -0.144 175.916 176.094 -0.057 0.000 1.046 102 V CA -0.270 61.999 62.300 -0.051 0.000 0.970 102 V CB 0.968 32.760 31.823 -0.052 0.000 1.001 102 V HN 0.709 nan 8.190 nan 0.000 0.476 103 D N 4.706 125.077 120.400 -0.049 0.000 2.392 103 D HA 0.397 5.037 4.640 -0.000 0.000 0.228 103 D C 0.553 176.822 176.300 -0.051 0.000 1.074 103 D CA -0.271 53.698 54.000 -0.051 0.000 0.838 103 D CB 1.107 41.883 40.800 -0.040 0.000 1.067 103 D HN 0.442 nan 8.370 nan 0.000 0.511 104 I N 1.989 122.524 120.570 -0.060 0.000 4.018 104 I HA 0.253 4.423 4.170 -0.000 0.000 0.337 104 I C 1.046 177.119 176.117 -0.073 0.000 1.327 104 I CA -0.340 60.921 61.300 -0.066 0.000 1.100 104 I CB 0.228 38.186 38.000 -0.070 0.000 1.025 104 I HN 0.325 nan 8.210 nan 0.000 0.396 105 A N 1.530 124.311 122.820 -0.065 0.000 2.386 105 A HA 0.360 4.680 4.320 -0.000 0.000 0.248 105 A C -0.112 177.437 177.584 -0.059 0.000 1.082 105 A CA 0.004 52.005 52.037 -0.060 0.000 0.789 105 A CB 0.184 19.154 19.000 -0.050 0.000 1.025 105 A HN 0.263 nan 8.150 nan 0.000 0.490 106 N N 1.804 120.470 118.700 -0.057 0.000 2.372 106 N HA 0.400 5.140 4.740 -0.000 0.000 0.285 106 N C -2.836 172.654 175.510 -0.034 0.000 1.008 106 N CA -1.311 51.706 53.050 -0.056 0.000 0.880 106 N CB 2.154 40.594 38.487 -0.079 0.000 1.239 106 N HN 0.368 nan 8.380 nan 0.000 0.484 107 P HA 0.174 nan 4.420 nan 0.000 0.220 107 P C -0.095 177.173 177.300 -0.054 0.000 1.806 107 P CA -0.130 62.954 63.100 -0.028 0.000 0.976 107 P CB -0.073 31.610 31.700 -0.028 0.000 1.952 108 L N 0.989 122.171 121.223 -0.069 0.000 2.456 108 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 108 L C 0.853 177.573 176.870 -0.250 0.000 1.189 108 L CA 0.408 55.117 54.840 -0.218 0.000 0.846 108 L CB 0.146 42.024 42.059 -0.301 0.000 1.111 108 L HN 0.119 nan 8.230 nan 0.000 0.475 109 D N 1.691 121.870 120.400 -0.369 0.000 2.462 109 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 109 D C -0.092 176.021 176.300 -0.313 0.000 1.122 109 D CA -0.380 53.495 54.000 -0.208 0.000 0.864 109 D CB 0.832 41.569 40.800 -0.106 0.000 1.098 109 D HN 0.231 nan 8.370 nan 0.000 0.541 110 F N 1.303 121.272 119.950 0.031 0.000 2.727 110 F HA 0.039 4.566 4.527 -0.001 0.000 0.302 110 F C 2.489 178.305 175.800 0.027 0.000 1.097 110 F CA -0.041 57.980 58.000 0.035 0.000 1.330 110 F CB 0.135 39.158 39.000 0.037 0.000 1.084 110 F HN 0.337 nan 8.300 nan 0.000 0.578 111 S N -0.853 114.936 115.700 0.149 0.000 2.442 111 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 111 S C 1.227 175.869 174.600 0.071 0.000 1.007 111 S CA 1.493 59.752 58.200 0.098 0.000 0.965 111 S CB -1.291 61.948 63.200 0.064 0.000 0.773 111 S HN 0.577 nan 8.310 nan 0.000 0.504 112 H N -0.294 118.810 119.070 0.058 0.000 2.534 112 H HA 0.633 5.189 4.556 -0.000 0.000 0.250 112 H C 1.059 176.417 175.328 0.049 0.000 1.256 112 H CA -0.118 55.956 56.048 0.042 0.000 1.000 112 H CB -0.412 29.363 29.762 0.022 0.000 1.801 112 H HN 1.070 nan 8.280 nan 0.000 0.569 116 P HA 0.258 nan 4.420 nan 0.000 0.272 116 P C -0.036 177.167 177.300 -0.162 0.000 1.230 116 P CA 0.228 63.157 63.100 -0.285 0.000 0.788 116 P CB 0.619 31.829 31.700 -0.816 0.000 0.949 117 T N -1.259 113.196 114.554 -0.164 0.000 2.876 117 T HA 0.660 5.010 4.350 -0.000 0.000 0.277 117 T C 0.117 174.747 174.700 -0.117 0.000 0.997 117 T CA -0.899 61.145 62.100 -0.093 0.000 0.966 117 T CB 0.466 69.300 68.868 -0.058 0.000 1.312 117 T HN 0.237 nan 8.240 nan 0.000 0.598 118 L N 1.209 122.388 121.223 -0.072 0.000 2.334 118 L HA 0.672 5.011 4.340 -0.000 0.000 0.276 118 L C -0.593 176.247 176.870 -0.051 0.000 1.014 118 L CA -0.883 53.918 54.840 -0.066 0.000 0.815 118 L CB 1.628 43.659 42.059 -0.047 0.000 1.268 118 L HN 0.773 nan 8.230 nan 0.000 0.428 119 N N 3.309 121.982 118.700 -0.046 0.000 2.599 119 N HA 0.379 5.119 4.740 -0.000 0.000 0.283 119 N C -2.808 172.687 175.510 -0.025 0.000 1.160 119 N CA -1.128 51.903 53.050 -0.031 0.000 0.869 119 N CB 2.246 40.718 38.487 -0.025 0.000 1.448 119 N HN 0.171 nan 8.380 nan 0.000 0.535 120 P HA 0.368 nan 4.420 nan 0.000 0.275 120 P C -0.992 176.290 177.300 -0.030 0.000 1.266 120 P CA -0.461 62.624 63.100 -0.025 0.000 0.793 120 P CB 1.414 33.099 31.700 -0.024 0.000 1.074 121 V N 0.042 119.939 119.914 -0.029 0.000 3.167 121 V HA 0.317 4.436 4.120 -0.000 0.000 0.293 121 V C 0.508 176.584 176.094 -0.029 0.000 1.379 121 V CA 0.432 62.713 62.300 -0.031 0.000 1.019 121 V CB 1.392 33.197 31.823 -0.030 0.000 1.115 121 V HN 0.918 nan 8.190 nan 0.000 0.442 122 N N 1.813 120.493 118.700 -0.033 0.000 2.356 122 N HA -0.238 4.502 4.740 -0.000 0.000 0.217 122 N C 1.083 176.574 175.510 -0.030 0.000 0.296 122 N CA 3.559 56.590 53.050 -0.031 0.000 4.166 122 N CB -1.363 37.109 38.487 -0.025 0.000 0.821 122 N HN 1.328 nan 8.380 nan 0.000 0.229 123 T N -3.451 111.087 114.554 -0.027 0.000 3.069 123 T HA 0.381 4.731 4.350 -0.000 0.000 0.252 123 T C 0.054 174.738 174.700 -0.026 0.000 1.053 123 T CA 0.666 62.751 62.100 -0.025 0.000 0.964 123 T CB 0.427 69.282 68.868 -0.022 0.000 1.005 123 T HN 0.519 nan 8.240 nan 0.000 0.532 124 D N 0.391 120.774 120.400 -0.028 0.000 2.639 124 D HA 0.543 5.183 4.640 -0.000 0.000 0.271 124 D C -1.503 174.778 176.300 -0.031 0.000 1.254 124 D CA -0.292 53.692 54.000 -0.028 0.000 0.810 124 D CB 2.042 42.827 40.800 -0.025 0.000 1.351 124 D HN 0.281 nan 8.370 nan 0.000 0.427 125 S N 0.291 115.973 115.700 -0.030 0.000 2.579 125 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 125 S C 0.413 174.998 174.600 -0.025 0.000 1.141 125 S CA -0.724 57.457 58.200 -0.032 0.000 0.843 125 S CB 1.389 64.567 63.200 -0.037 0.000 1.122 125 S HN 0.366 nan 8.310 nan 0.000 0.468 126 L N 2.290 123.497 121.223 -0.025 0.000 2.083 126 L HA 0.188 4.528 4.340 -0.000 0.000 0.209 126 L C 2.274 179.137 176.870 -0.011 0.000 1.083 126 L CA 2.731 57.560 54.840 -0.017 0.000 0.752 126 L CB -1.320 40.727 42.059 -0.021 0.000 0.899 126 L HN 1.032 nan 8.230 nan 0.000 0.433 127 G N -1.171 107.618 108.800 -0.017 0.000 2.446 127 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 127 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 127 G C 1.460 176.359 174.900 -0.002 0.000 1.168 127 G CA 0.858 45.952 45.100 -0.011 0.000 0.771 127 G HN 0.526 nan 8.290 nan 0.000 0.551 128 E N 0.044 120.238 120.200 -0.011 0.000 2.077 128 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 128 E C 2.688 179.283 176.600 -0.009 0.000 0.989 128 E CA 0.979 57.373 56.400 -0.011 0.000 0.800 128 E CB -0.128 29.561 29.700 -0.019 0.000 0.746 128 E HN 0.523 nan 8.360 nan 0.000 0.452 129 Q N 0.350 120.144 119.800 -0.011 0.000 2.061 129 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 129 Q C 2.321 178.320 176.000 -0.002 0.000 0.984 129 Q CA 1.295 57.087 55.803 -0.017 0.000 0.846 129 Q CB -0.170 28.559 28.738 -0.016 0.000 0.902 129 Q HN 0.351 nan 8.270 nan 0.000 0.421 130 I N 0.340 120.937 120.570 0.045 0.000 2.163 130 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 130 I C 2.590 178.806 176.117 0.165 0.000 1.085 130 I CA 1.238 62.627 61.300 0.148 0.000 1.347 130 I CB -0.232 37.841 38.000 0.122 0.000 1.044 130 I HN 0.233 nan 8.210 nan 0.000 0.408 131 Q N 1.620 121.468 119.800 0.080 0.000 2.084 131 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 131 Q C 2.204 178.223 176.000 0.032 0.000 0.978 131 Q CA 1.837 57.680 55.803 0.067 0.000 0.844 131 Q CB -0.243 28.513 28.738 0.031 0.000 0.898 131 Q HN 0.539 nan 8.270 nan 0.000 0.426 132 R N -1.667 118.825 120.500 -0.013 0.000 2.193 132 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 132 R C 1.556 177.782 176.300 -0.123 0.000 1.055 132 R CA 1.464 57.534 56.100 -0.050 0.000 0.995 132 R CB -0.398 29.873 30.300 -0.047 0.000 0.893 132 R HN 0.068 nan 8.270 nan 0.000 0.459 133 T N 0.357 114.788 114.554 -0.204 0.000 2.942 133 T HA 0.047 4.397 4.350 -0.000 0.000 0.265 133 T C -0.153 174.093 174.700 -0.758 0.000 1.062 133 T CA 0.888 62.688 62.100 -0.500 0.000 1.139 133 T CB -0.008 68.474 68.868 -0.643 0.000 0.883 133 T HN 0.163 nan 8.240 nan 0.000 0.468 134 F N 1.405 121.339 119.950 -0.026 0.000 2.523 134 F HA 0.347 4.874 4.527 -0.000 0.000 0.322 134 F C -1.877 173.911 175.800 -0.021 0.000 1.361 134 F CA -2.822 55.164 58.000 -0.024 0.000 1.151 134 F CB 1.227 40.209 39.000 -0.030 0.000 1.391 134 F HN -0.064 nan 8.300 nan 0.000 0.566 135 P HA -0.194 nan 4.420 nan 0.000 0.219 135 P C 1.309 178.640 177.300 0.052 0.000 1.146 135 P CA 1.298 64.423 63.100 0.041 0.000 0.808 135 P CB 0.531 32.234 31.700 0.005 0.000 0.779 136 E N -0.084 120.157 120.200 0.069 0.000 2.478 136 E HA 0.190 4.540 4.350 -0.000 0.000 0.194 136 E C 0.590 177.220 176.600 0.049 0.000 1.045 136 E CA -0.201 56.229 56.400 0.051 0.000 0.868 136 E CB -0.542 29.186 29.700 0.047 0.000 0.885 136 E HN 0.110 nan 8.360 nan 0.000 0.505 137 A N 0.606 123.469 122.820 0.072 0.000 2.351 137 A HA 0.342 4.662 4.320 -0.000 0.000 0.257 137 A C -0.309 177.292 177.584 0.027 0.000 1.087 137 A CA -0.294 51.765 52.037 0.037 0.000 0.798 137 A CB 0.408 19.427 19.000 0.032 0.000 1.033 137 A HN 0.100 nan 8.150 nan 0.000 0.488 138 K N 1.623 122.027 120.400 0.006 0.000 2.356 138 K HA 0.392 4.712 4.320 -0.000 0.000 0.243 138 K C -1.117 175.481 176.600 -0.004 0.000 1.072 138 K CA -0.284 56.005 56.287 0.003 0.000 1.014 138 K CB 1.084 33.584 32.500 -0.001 0.000 1.523 138 K HN 0.424 nan 8.250 nan 0.000 0.455 139 V N 3.115 123.031 119.914 0.004 0.000 2.555 139 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 139 V C 0.115 176.205 176.094 -0.007 0.000 1.044 139 V CA -0.499 61.800 62.300 -0.002 0.000 1.026 139 V CB 1.231 33.061 31.823 0.013 0.000 0.981 139 V HN 0.308 nan 8.190 nan 0.000 0.480 140 V N 4.951 124.856 119.914 -0.015 0.000 2.409 140 V HA 0.364 4.483 4.120 -0.000 0.000 0.290 140 V C -0.077 176.006 176.094 -0.018 0.000 1.017 140 V CA -1.059 61.233 62.300 -0.014 0.000 0.841 140 V CB 1.655 33.469 31.823 -0.015 0.000 1.003 140 V HN 0.840 nan 8.190 nan 0.000 0.426 141 K N 2.946 123.339 120.400 -0.013 0.000 2.297 141 K HA 0.653 4.973 4.320 -0.000 0.000 0.286 141 K C -0.239 176.359 176.600 -0.004 0.000 1.053 141 K CA 0.427 56.705 56.287 -0.015 0.000 0.940 141 K CB 1.021 33.511 32.500 -0.017 0.000 1.019 141 K HN 0.847 nan 8.250 nan 0.000 0.475 142 T N 3.144 117.690 114.554 -0.014 0.000 2.775 142 T HA 0.300 4.650 4.350 -0.000 0.000 0.320 142 T C -0.360 174.318 174.700 -0.036 0.000 1.597 142 T CA -0.286 61.807 62.100 -0.012 0.000 1.022 142 T CB 0.205 69.052 68.868 -0.035 0.000 1.485 142 T HN 0.652 nan 8.240 nan 0.000 0.494 143 L N 1.439 122.632 121.223 -0.050 0.000 5.188 143 L HA -0.288 4.052 4.340 -0.000 0.000 0.431 143 L C 1.921 178.752 176.870 -0.064 0.000 1.017 143 L CA 1.436 56.231 54.840 -0.076 0.000 1.195 143 L CB -1.383 40.622 42.059 -0.090 0.000 1.860 143 L HN 0.880 nan 8.230 nan 0.000 0.691 144 N N 0.731 119.399 118.700 -0.053 0.000 2.520 144 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 144 N C 0.759 176.196 175.510 -0.122 0.000 1.068 144 N CA 1.261 54.255 53.050 -0.094 0.000 0.911 144 N CB -0.322 38.119 38.487 -0.077 0.000 0.961 144 N HN 0.685 nan 8.380 nan 0.000 0.446 148 A N 1.644 124.383 122.820 -0.135 0.000 1.917 148 A HA -0.225 4.094 4.320 -0.000 0.000 0.219 148 A C 2.143 179.695 177.584 -0.053 0.000 1.182 148 A CA 2.900 54.883 52.037 -0.090 0.000 0.633 148 A CB -1.031 17.915 19.000 -0.090 0.000 0.819 148 A HN 0.914 nan 8.150 nan 0.000 0.448 149 S N -0.264 115.404 115.700 -0.053 0.000 2.374 149 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 149 S C 1.074 175.650 174.600 -0.040 0.000 1.037 149 S CA 1.125 59.304 58.200 -0.035 0.000 1.024 149 S CB -0.890 62.289 63.200 -0.034 0.000 0.861 149 S HN 0.436 nan 8.310 nan 0.000 0.456 153 D N 2.084 122.441 120.400 -0.071 0.000 2.735 153 D HA 0.431 5.071 4.640 -0.000 0.000 0.291 153 D C -1.615 174.603 176.300 -0.136 0.000 1.205 153 D CA -1.072 52.873 54.000 -0.091 0.000 0.777 153 D CB 1.760 42.533 40.800 -0.045 0.000 1.234 153 D HN 0.316 nan 8.370 nan 0.000 0.520 154 P HA -0.031 nan 4.420 nan 0.000 0.222 154 P C 1.518 178.681 177.300 -0.228 0.000 1.147 154 P CA 0.574 63.471 63.100 -0.338 0.000 0.790 154 P CB 0.191 31.526 31.700 -0.609 0.000 0.780 155 G N 0.615 109.337 108.800 -0.130 0.000 2.501 155 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G C 1.709 176.581 174.900 -0.047 0.000 1.114 155 G CA 0.184 45.246 45.100 -0.062 0.000 0.757 155 G HN 0.284 nan 8.290 nan 0.000 0.559 156 R N 0.212 120.676 120.500 -0.059 0.000 2.152 156 R HA 0.137 4.477 4.340 -0.000 0.000 0.232 156 R C 1.106 177.391 176.300 -0.026 0.000 1.117 156 R CA 0.743 56.821 56.100 -0.036 0.000 0.981 156 R CB -0.033 30.245 30.300 -0.037 0.000 0.870 156 R HN 0.306 nan 8.270 nan 0.000 0.451 157 A N 0.441 123.237 122.820 -0.041 0.000 2.273 157 A HA 0.587 4.907 4.320 -0.000 0.000 0.315 157 A C 0.354 177.943 177.584 0.009 0.000 1.256 157 A CA -0.115 51.915 52.037 -0.012 0.000 0.851 157 A CB 0.928 19.911 19.000 -0.028 0.000 1.172 157 A HN 0.268 nan 8.150 nan 0.000 0.508 158 A N 2.087 124.922 122.820 0.026 0.000 2.704 158 A HA 0.181 4.501 4.320 -0.000 0.000 0.299 158 A C 1.892 179.498 177.584 0.037 0.000 1.507 158 A CA 1.491 53.550 52.037 0.037 0.000 0.776 158 A CB -1.734 17.299 19.000 0.054 0.000 1.027 158 A HN 3.034 nan 8.150 nan 0.000 0.475 159 G N -1.991 106.823 108.800 0.023 0.000 2.203 159 G HA2 0.191 4.151 3.960 -0.000 0.000 0.263 159 G HA3 0.191 4.151 3.960 -0.000 0.000 0.263 159 G C 1.266 176.187 174.900 0.036 0.000 1.012 159 G CA 1.005 46.118 45.100 0.023 0.000 0.749 159 G HN 2.965 nan 8.290 nan 0.000 0.512 160 G N -0.886 107.936 108.800 0.037 0.000 2.148 160 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 160 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 160 G C 0.146 175.216 174.900 0.283 0.000 0.981 160 G CA 0.966 46.124 45.100 0.097 0.000 0.670 160 G HN 1.483 nan 8.290 nan 0.000 0.528 161 D N 1.498 122.006 120.400 0.179 0.000 2.416 161 D HA 0.440 5.080 4.640 -0.000 0.000 0.240 161 D C 0.761 177.196 176.300 0.225 0.000 1.250 161 D CA 0.248 54.342 54.000 0.156 0.000 0.967 161 D CB -0.177 40.679 40.800 0.093 0.000 1.059 161 D HN 0.651 nan 8.370 nan 0.000 0.512 162 H N -0.516 118.581 119.070 0.045 0.000 2.981 162 H HA 0.548 5.104 4.556 -0.000 0.000 0.327 162 H C -1.557 173.780 175.328 0.016 0.000 1.342 162 H CA -1.002 55.081 56.048 0.058 0.000 1.123 162 H CB 0.415 30.221 29.762 0.073 0.000 1.851 162 H HN 0.083 nan 8.280 nan 0.000 0.531 163 S N 0.522 116.102 115.700 -0.200 0.000 2.536 163 S HA 0.591 5.061 4.470 -0.000 0.000 0.298 163 S C -0.090 174.193 174.600 -0.529 0.000 1.083 163 S CA -0.388 57.551 58.200 -0.435 0.000 0.995 163 S CB 1.779 64.753 63.200 -0.377 0.000 1.058 163 S HN 0.723 nan 8.310 nan 0.000 0.488 164 V N 0.028 119.546 119.914 -0.659 0.000 2.823 164 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 164 V C -1.493 174.162 176.094 -0.733 0.000 1.072 164 V CA -0.918 61.027 62.300 -0.591 0.000 0.937 164 V CB 1.086 32.678 31.823 -0.386 0.000 1.013 164 V HN 0.681 nan 8.190 nan 0.000 0.430 165 F N 2.643 122.559 119.950 -0.056 0.000 2.522 165 F HA 0.849 5.376 4.527 -0.000 0.000 0.324 165 F C 0.189 175.954 175.800 -0.059 0.000 1.077 165 F CA -0.960 57.008 58.000 -0.053 0.000 0.944 165 F CB 2.215 41.182 39.000 -0.054 0.000 1.175 165 F HN 0.664 nan 8.300 nan 0.000 0.468 166 V N -0.800 119.196 119.914 0.137 0.000 2.588 166 V HA 0.862 4.982 4.120 -0.000 0.000 0.304 166 V C -0.680 175.447 176.094 0.056 0.000 1.042 166 V CA -0.571 61.767 62.300 0.062 0.000 0.877 166 V CB 1.352 33.187 31.823 0.020 0.000 0.996 166 V HN 0.695 nan 8.190 nan 0.000 0.425 167 S N 2.428 118.145 115.700 0.028 0.000 2.521 167 S HA 1.012 5.481 4.470 -0.000 0.000 0.295 167 S C 0.083 174.684 174.600 0.001 0.000 1.098 167 S CA -0.104 58.101 58.200 0.008 0.000 0.999 167 S CB 1.618 64.812 63.200 -0.010 0.000 1.034 167 S HN 1.805 nan 8.310 nan 0.000 0.483 168 G N 1.663 110.463 108.800 -0.001 0.000 2.404 168 G HA2 0.250 4.210 3.960 -0.000 0.000 0.298 168 G HA3 0.250 4.210 3.960 -0.000 0.000 0.298 168 G C -0.400 174.499 174.900 -0.001 0.000 1.577 168 G CA -0.767 44.332 45.100 -0.002 0.000 0.847 168 G HN 0.461 nan 8.290 nan 0.000 0.598 169 N N -0.050 118.650 118.700 -0.000 0.000 2.354 169 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 169 N C 0.140 175.651 175.510 0.001 0.000 1.021 169 N CA 0.704 53.754 53.050 -0.000 0.000 0.887 169 N CB 0.412 38.899 38.487 0.001 0.000 0.974 169 N HN 0.606 nan 8.380 nan 0.000 0.437 170 D N 0.368 120.769 120.400 0.002 0.000 2.412 170 D HA 0.310 4.950 4.640 -0.000 0.000 0.224 170 D C 0.576 176.877 176.300 0.002 0.000 1.093 170 D CA -0.287 53.714 54.000 0.002 0.000 0.850 170 D CB 1.485 42.286 40.800 0.002 0.000 1.046 170 D HN 0.038 nan 8.370 nan 0.000 0.507 171 A N 3.863 126.685 122.820 0.002 0.000 1.933 171 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 171 A C 2.069 179.655 177.584 0.003 0.000 1.175 171 A CA 1.801 53.840 52.037 0.003 0.000 0.628 171 A CB -0.293 18.709 19.000 0.003 0.000 0.814 171 A HN 0.633 nan 8.150 nan 0.000 0.444 172 A N -0.191 122.631 122.820 0.003 0.000 1.930 172 A HA 0.196 4.515 4.320 -0.000 0.000 0.217 172 A C 2.492 180.077 177.584 0.002 0.000 1.175 172 A CA 1.941 53.980 52.037 0.003 0.000 0.627 172 A CB -0.951 18.052 19.000 0.004 0.000 0.815 172 A HN 1.016 nan 8.150 nan 0.000 0.443 173 A N 0.020 122.840 122.820 0.001 0.000 1.877 173 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 173 A C 2.106 179.688 177.584 -0.003 0.000 1.186 173 A CA 1.805 53.841 52.037 -0.002 0.000 0.620 173 A CB -0.452 18.545 19.000 -0.004 0.000 0.822 173 A HN 0.533 nan 8.150 nan 0.000 0.443 174 K N -0.309 120.090 120.400 -0.001 0.000 2.097 174 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 174 K C 2.279 178.879 176.600 0.001 0.000 1.049 174 K CA 1.051 57.338 56.287 -0.000 0.000 0.933 174 K CB -0.319 32.183 32.500 0.003 0.000 0.717 174 K HN 0.456 nan 8.250 nan 0.000 0.442 175 A N 1.801 124.622 122.820 0.003 0.000 1.902 175 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 175 A C 1.919 179.507 177.584 0.006 0.000 1.181 175 A CA 1.456 53.496 52.037 0.005 0.000 0.623 175 A CB -0.348 18.656 19.000 0.006 0.000 0.818 175 A HN 0.288 nan 8.150 nan 0.000 0.443 176 E N -0.343 119.860 120.200 0.005 0.000 2.077 176 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 176 E C 1.999 178.601 176.600 0.003 0.000 0.989 176 E CA 1.361 57.764 56.400 0.006 0.000 0.800 176 E CB -0.298 29.403 29.700 0.002 0.000 0.746 176 E HN 0.406 nan 8.360 nan 0.000 0.452 177 V N 1.465 121.376 119.914 -0.004 0.000 2.407 177 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 177 V C 2.357 178.450 176.094 -0.001 0.000 1.055 177 V CA 1.749 64.043 62.300 -0.010 0.000 1.049 177 V CB -0.712 31.101 31.823 -0.017 0.000 0.662 177 V HN 0.302 nan 8.190 nan 0.000 0.455 178 A N -0.147 122.674 122.820 0.002 0.000 1.940 178 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 178 A C 2.402 179.999 177.584 0.021 0.000 1.176 178 A CA 2.526 54.566 52.037 0.006 0.000 0.631 178 A CB -0.957 18.045 19.000 0.002 0.000 0.814 178 A HN 0.507 nan 8.150 nan 0.000 0.446 179 T N 0.507 115.075 114.554 0.023 0.000 2.708 179 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 179 T C 1.815 176.546 174.700 0.050 0.000 1.037 179 T CA 1.518 63.639 62.100 0.034 0.000 1.146 179 T CB -0.399 68.489 68.868 0.032 0.000 0.865 179 T HN 0.378 nan 8.240 nan 0.000 0.435 180 L N 0.354 121.603 121.223 0.044 0.000 2.046 180 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 180 L C 2.510 179.429 176.870 0.082 0.000 1.077 180 L CA 1.120 55.993 54.840 0.055 0.000 0.747 180 L CB -0.615 41.447 42.059 0.005 0.000 0.896 180 L HN 0.252 nan 8.230 nan 0.000 0.432 181 L N -0.237 121.033 121.223 0.078 0.000 2.046 181 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 181 L C 2.721 179.716 176.870 0.208 0.000 1.077 181 L CA 1.390 56.322 54.840 0.153 0.000 0.747 181 L CB -0.536 41.552 42.059 0.048 0.000 0.896 181 L HN 0.267 nan 8.230 nan 0.000 0.432 182 K N 0.239 120.707 120.400 0.114 0.000 2.057 182 K HA -0.206 4.113 4.320 -0.000 0.000 0.207 182 K C 2.353 178.991 176.600 0.064 0.000 1.049 182 K CA 1.766 58.102 56.287 0.082 0.000 0.931 182 K CB -0.050 32.480 32.500 0.049 0.000 0.714 182 K HN 0.368 nan 8.250 nan 0.000 0.440 183 S N 0.579 116.323 115.700 0.072 0.000 2.419 183 S HA -0.108 4.361 4.470 -0.000 0.000 0.233 183 S C 1.823 176.455 174.600 0.052 0.000 1.016 183 S CA 0.856 59.094 58.200 0.063 0.000 0.974 183 S CB -0.362 62.892 63.200 0.090 0.000 0.786 183 S HN 0.339 nan 8.310 nan 0.000 0.492 184 L N 0.875 122.140 121.223 0.070 0.000 2.599 184 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 184 L C 1.880 178.665 176.870 -0.143 0.000 1.141 184 L CA 0.469 55.324 54.840 0.024 0.000 0.877 184 L CB -0.409 41.729 42.059 0.132 0.000 1.009 184 L HN 0.641 nan 8.230 nan 0.000 0.447 185 G N -1.268 107.459 108.800 -0.122 0.000 2.163 185 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.213 185 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.213 185 G C 0.063 174.866 174.900 -0.163 0.000 0.991 185 G CA -0.638 44.367 45.100 -0.158 0.000 0.653 185 G HN 0.380 nan 8.290 nan 0.000 0.518 186 H N 1.362 120.490 119.070 0.097 0.000 2.911 186 H HA 0.314 4.870 4.556 -0.000 0.000 0.273 186 H C 0.971 176.292 175.328 -0.012 0.000 1.157 186 H CA -0.042 56.066 56.048 0.101 0.000 1.402 186 H CB 1.157 30.969 29.762 0.084 0.000 1.463 186 H HN 0.208 nan 8.280 nan 0.000 0.475 187 Q N 1.255 121.075 119.800 0.034 0.000 2.424 187 Q HA -0.020 4.319 4.340 -0.000 0.000 0.204 187 Q C 0.058 176.021 176.000 -0.062 0.000 0.933 187 Q CA 0.549 56.345 55.803 -0.012 0.000 0.929 187 Q CB 0.488 29.222 28.738 -0.006 0.000 1.037 187 Q HN 0.537 nan 8.270 nan 0.000 0.511 188 D N 0.243 120.557 120.400 -0.144 0.000 2.404 188 D HA 0.220 4.860 4.640 -0.000 0.000 0.267 188 D C -1.262 174.915 176.300 -0.205 0.000 1.194 188 D CA -0.380 53.521 54.000 -0.166 0.000 0.910 188 D CB 0.713 41.394 40.800 -0.197 0.000 1.090 188 D HN -0.299 nan 8.370 nan 0.000 0.511 189 V N 4.706 124.543 119.914 -0.128 0.000 2.383 189 V HA 0.410 4.530 4.120 -0.000 0.000 0.275 189 V C 0.549 176.590 176.094 -0.088 0.000 1.036 189 V CA -0.551 61.672 62.300 -0.127 0.000 0.889 189 V CB 1.243 33.027 31.823 -0.065 0.000 0.985 189 V HN 0.421 nan 8.190 nan 0.000 0.459 190 I N 3.982 124.495 120.570 -0.094 0.000 2.362 190 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 190 I C -0.195 175.979 176.117 0.095 0.000 0.994 190 I CA -0.418 60.896 61.300 0.023 0.000 1.158 190 I CB 1.646 39.707 38.000 0.103 0.000 1.315 190 I HN 0.502 nan 8.210 nan 0.000 0.451 191 D N 7.207 127.645 120.400 0.064 0.000 2.365 191 D HA 0.170 4.810 4.640 -0.000 0.000 0.237 191 D C 0.867 177.205 176.300 0.063 0.000 1.190 191 D CA -0.026 54.009 54.000 0.057 0.000 0.867 191 D CB 1.158 41.975 40.800 0.029 0.000 1.050 191 D HN 0.481 nan 8.370 nan 0.000 0.491 192 L N 3.005 124.272 121.223 0.073 0.000 2.291 192 L HA 0.136 4.476 4.340 -0.000 0.000 0.214 192 L C 1.640 178.512 176.870 0.003 0.000 1.120 192 L CA 0.662 55.520 54.840 0.030 0.000 0.799 192 L CB -0.432 41.618 42.059 -0.014 0.000 0.925 192 L HN 0.671 nan 8.230 nan 0.000 0.446 193 G N -0.003 108.801 108.800 0.008 0.000 2.301 193 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.194 193 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.194 193 G C -1.186 173.711 174.900 -0.004 0.000 1.266 193 G CA -0.173 44.927 45.100 -0.001 0.000 1.210 193 G HN 0.258 nan 8.290 nan 0.000 0.524 194 D N -0.242 120.153 120.400 -0.009 0.000 2.380 194 D HA 0.427 5.067 4.640 -0.000 0.000 0.254 194 D C 1.656 177.948 176.300 -0.013 0.000 1.288 194 D CA -0.101 53.894 54.000 -0.009 0.000 1.008 194 D CB 0.321 41.115 40.800 -0.009 0.000 1.099 194 D HN 0.621 nan 8.370 nan 0.000 0.537 195 I N -0.268 120.295 120.570 -0.011 0.000 2.567 195 I HA -0.189 3.981 4.170 -0.000 0.000 0.257 195 I C 2.124 178.228 176.117 -0.022 0.000 1.184 195 I CA 1.890 63.182 61.300 -0.014 0.000 1.451 195 I CB -0.931 37.065 38.000 -0.008 0.000 1.089 195 I HN 0.682 nan 8.210 nan 0.000 0.441 196 T N -2.934 111.606 114.554 -0.023 0.000 2.962 196 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 196 T C 1.827 176.503 174.700 -0.040 0.000 1.088 196 T CA 1.458 63.541 62.100 -0.029 0.000 1.127 196 T CB -1.330 67.522 68.868 -0.027 0.000 0.883 196 T HN 0.522 nan 8.240 nan 0.000 0.493 197 T N -0.800 113.729 114.554 -0.041 0.000 3.072 197 T HA 0.326 4.676 4.350 -0.000 0.000 0.266 197 T C 2.150 176.804 174.700 -0.076 0.000 1.127 197 T CA 0.642 62.706 62.100 -0.060 0.000 1.107 197 T CB -0.600 68.236 68.868 -0.053 0.000 0.910 197 T HN 0.496 nan 8.240 nan 0.000 0.513 198 A N 2.007 124.792 122.820 -0.058 0.000 2.070 198 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 198 A C 2.525 180.064 177.584 -0.075 0.000 1.159 198 A CA 1.177 53.177 52.037 -0.062 0.000 0.656 198 A CB -0.623 18.352 19.000 -0.042 0.000 0.800 198 A HN 0.590 nan 8.150 nan 0.000 0.453 199 R N -0.831 119.627 120.500 -0.070 0.000 2.082 199 R HA -0.143 4.196 4.340 -0.000 0.000 0.234 199 R C 2.447 178.689 176.300 -0.097 0.000 1.136 199 R CA 1.499 57.557 56.100 -0.071 0.000 0.935 199 R CB -0.838 29.426 30.300 -0.060 0.000 0.842 199 R HN 0.506 nan 8.270 nan 0.000 0.430 200 G N 0.486 109.212 108.800 -0.123 0.000 2.418 200 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 200 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 200 G C 1.556 176.315 174.900 -0.235 0.000 1.158 200 G CA 0.809 45.805 45.100 -0.173 0.000 0.771 200 G HN 0.434 nan 8.290 nan 0.000 0.545 201 A N 0.587 123.264 122.820 -0.239 0.000 1.877 201 A HA 0.078 4.397 4.320 -0.000 0.000 0.216 201 A C 1.463 178.952 177.584 -0.159 0.000 1.186 201 A CA 1.163 53.048 52.037 -0.253 0.000 0.620 201 A CB -0.287 18.615 19.000 -0.163 0.000 0.822 201 A HN 0.487 nan 8.150 nan 0.000 0.443 205 L N 1.293 122.599 121.223 0.139 0.000 2.012 205 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 205 L C -0.242 176.819 176.870 0.318 0.000 1.073 205 L CA 2.459 57.437 54.840 0.230 0.000 0.748 205 L CB -1.844 40.260 42.059 0.074 0.000 0.891 205 L HN 0.146 nan 8.230 nan 0.000 0.431 206 P HA -0.162 nan 4.420 nan 0.000 0.215 206 P C 2.158 179.600 177.300 0.237 0.000 1.157 206 P CA 1.195 64.405 63.100 0.184 0.000 0.874 206 P CB 0.061 31.822 31.700 0.100 0.000 0.790 207 V N -1.777 118.294 119.914 0.261 0.000 2.453 207 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 207 V C 2.007 178.329 176.094 0.380 0.000 1.048 207 V CA 1.367 63.831 62.300 0.275 0.000 1.049 207 V CB -1.111 30.870 31.823 0.263 0.000 0.672 207 V HN 0.136 nan 8.190 nan 0.000 0.457 208 W N 0.630 122.181 121.300 0.417 0.000 2.318 208 W HA -0.244 4.416 4.660 -0.001 0.000 0.313 208 W C 2.137 178.922 176.519 0.443 0.000 1.221 208 W CA 2.606 60.251 57.345 0.500 0.000 1.266 208 W CB -0.233 29.516 29.460 0.481 0.000 1.150 208 W HN 0.263 nan 8.180 nan 0.000 0.496 209 I N 0.698 121.688 120.570 0.700 0.000 2.208 209 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 209 I C 2.450 178.718 176.117 0.252 0.000 1.097 209 I CA 1.285 62.937 61.300 0.587 0.000 1.363 209 I CB -0.609 37.692 38.000 0.502 0.000 1.051 209 I HN -0.045 nan 8.210 nan 0.000 0.413 210 R N 0.629 121.217 120.500 0.147 0.000 2.115 210 R HA 0.012 4.351 4.340 -0.000 0.000 0.226 210 R C 2.165 178.408 176.300 -0.095 0.000 1.100 210 R CA 1.008 57.120 56.100 0.019 0.000 0.980 210 R CB -1.003 29.311 30.300 0.025 0.000 0.875 210 R HN 0.394 nan 8.270 nan 0.000 0.445 211 L N -0.813 120.304 121.223 -0.177 0.000 2.056 211 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 211 L C 2.358 178.889 176.870 -0.565 0.000 1.078 211 L CA 0.981 55.520 54.840 -0.501 0.000 0.749 211 L CB -0.487 41.052 42.059 -0.867 0.000 0.901 211 L HN 0.199 nan 8.230 nan 0.000 0.433 212 W N 1.254 122.193 121.300 -0.601 0.000 2.335 212 W HA -0.154 4.506 4.660 0.000 0.000 0.311 212 W C 2.220 178.611 176.519 -0.214 0.000 1.213 212 W CA 1.578 58.706 57.345 -0.362 0.000 1.274 212 W CB -0.870 28.317 29.460 -0.454 0.000 1.148 212 W HN 0.065 nan 8.180 nan 0.000 0.498 213 G N 0.021 108.674 108.800 -0.245 0.000 2.404 213 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 213 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 213 G C 1.674 176.449 174.900 -0.208 0.000 1.174 213 G CA 1.742 46.658 45.100 -0.307 0.000 0.780 213 G HN 0.471 nan 8.290 nan 0.000 0.537 214 A N 0.515 123.222 122.820 -0.188 0.000 1.898 214 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 214 A C 2.334 179.821 177.584 -0.162 0.000 1.181 214 A CA 1.145 53.084 52.037 -0.163 0.000 0.620 214 A CB -0.347 18.554 19.000 -0.165 0.000 0.819 214 A HN 0.338 nan 8.150 nan 0.000 0.442 215 L N -1.358 119.739 121.223 -0.209 0.000 2.492 215 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 215 L C 1.685 178.512 176.870 -0.072 0.000 1.132 215 L CA 0.502 55.242 54.840 -0.167 0.000 0.850 215 L CB -0.364 41.530 42.059 -0.274 0.000 0.966 215 L HN 0.583 nan 8.230 nan 0.000 0.454 216 G N 0.648 109.411 108.800 -0.061 0.000 2.160 216 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 216 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 216 G C 0.258 175.222 174.900 0.107 0.000 1.008 216 G CA 0.582 45.675 45.100 -0.013 0.000 0.724 216 G HN 0.385 nan 8.290 nan 0.000 0.514 217 T N -2.675 112.019 114.554 0.234 0.000 2.886 217 T HA 0.684 5.034 4.350 -0.000 0.000 0.330 217 T C 0.774 175.741 174.700 0.445 0.000 1.488 217 T CA 0.735 63.029 62.100 0.323 0.000 1.054 217 T CB 0.992 69.973 68.868 0.187 0.000 1.348 217 T HN 1.416 nan 8.240 nan 0.000 0.489 218 A N 2.531 125.476 122.820 0.209 0.000 2.275 218 A HA 0.281 4.601 4.320 -0.000 0.000 0.212 218 A C 1.059 178.574 177.584 -0.115 0.000 1.201 218 A CA 0.212 52.193 52.037 -0.093 0.000 0.843 218 A CB -0.533 18.321 19.000 -0.243 0.000 0.873 218 A HN 0.642 nan 8.150 nan 0.000 0.492 219 N N 0.899 119.630 118.700 0.051 0.000 3.178 219 N HA 0.366 5.106 4.740 -0.000 0.000 0.300 219 N C -0.786 174.780 175.510 0.092 0.000 1.242 219 N CA -0.188 52.871 53.050 0.016 0.000 1.192 219 N CB -0.734 37.778 38.487 0.041 0.000 1.463 219 N HN 0.406 nan 8.380 nan 0.000 0.539 220 F N -1.271 118.647 119.950 -0.053 0.000 2.662 220 F HA 0.658 5.185 4.527 -0.000 0.000 0.312 220 F C -0.967 174.789 175.800 -0.072 0.000 1.113 220 F CA -1.218 56.729 58.000 -0.088 0.000 0.951 220 F CB 1.233 40.135 39.000 -0.164 0.000 1.344 220 F HN -0.147 nan 8.300 nan 0.000 0.462 221 N N 0.005 118.742 118.700 0.062 0.000 2.708 221 N HA 0.464 5.204 4.740 -0.000 0.000 0.257 221 N C -1.952 173.607 175.510 0.082 0.000 1.373 221 N CA -0.775 52.275 53.050 -0.001 0.000 0.843 221 N CB 2.163 40.687 38.487 0.061 0.000 1.503 221 N HN 0.568 nan 8.380 nan 0.000 0.504 222 F N 0.975 121.117 119.950 0.319 0.000 2.412 222 F HA 0.384 4.910 4.527 -0.001 0.000 0.348 222 F C 0.844 176.774 175.800 0.217 0.000 1.102 222 F CA -0.175 58.004 58.000 0.298 0.000 1.196 222 F CB 0.757 39.977 39.000 0.365 0.000 1.144 222 F HN 0.192 nan 8.300 nan 0.000 0.541 223 K N 3.427 124.044 120.400 0.363 0.000 2.443 223 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 223 K C -1.585 175.140 176.600 0.207 0.000 0.933 223 K CA -0.455 55.961 56.287 0.215 0.000 0.792 223 K CB 0.841 33.435 32.500 0.157 0.000 1.185 223 K HN 0.397 nan 8.250 nan 0.000 0.425 224 I N 3.848 124.512 120.570 0.156 0.000 2.301 224 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 224 I C 0.077 176.248 176.117 0.090 0.000 1.046 224 I CA -0.713 60.675 61.300 0.146 0.000 1.282 224 I CB 0.335 38.437 38.000 0.170 0.000 1.409 224 I HN 0.723 nan 8.210 nan 0.000 0.484 225 A N 8.985 131.856 122.820 0.085 0.000 2.320 225 A HA 0.753 5.072 4.320 -0.000 0.000 0.287 225 A C 0.430 178.044 177.584 0.050 0.000 1.181 225 A CA -0.420 51.654 52.037 0.061 0.000 0.831 225 A CB 0.640 19.676 19.000 0.061 0.000 1.102 225 A HN 0.763 nan 8.150 nan 0.000 0.513 226 R N 0.000 120.523 120.500 0.038 0.000 2.786 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 226 R CA 0.000 56.119 56.100 0.032 0.000 0.921 226 R CB 0.000 30.320 30.300 0.033 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535