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_B DATA FIRST_RESID 0 DATA SEQUENCE GXKIAVLGTG TVGRTXAGAL ADLGHEVTIG TRDPKATLAR AEPXXXXXPP 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 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.991 174.900 0.151 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 I N 2.119 122.713 120.570 0.040 0.000 2.433 3 I HA 0.514 4.683 4.170 -0.002 0.000 0.292 3 I C -0.203 175.934 176.117 0.033 0.000 1.001 3 I CA -0.915 60.388 61.300 0.005 0.000 1.119 3 I CB 1.965 39.939 38.000 -0.044 0.000 1.289 3 I HN 0.626 nan 8.210 nan 0.000 0.438 4 A N 6.552 129.382 122.820 0.018 0.000 2.260 4 A HA 0.669 4.987 4.320 -0.002 0.000 0.314 4 A C -0.569 177.028 177.584 0.021 0.000 1.257 4 A CA -0.445 51.613 52.037 0.034 0.000 0.871 4 A CB 0.851 19.866 19.000 0.026 0.000 1.166 4 A HN 0.462 nan 8.150 nan 0.000 0.522 5 V N 4.940 124.880 119.914 0.043 0.000 2.311 5 V HA 0.201 4.320 4.120 -0.002 0.000 0.275 5 V C -0.084 176.036 176.094 0.044 0.000 1.022 5 V CA -0.172 62.143 62.300 0.025 0.000 0.830 5 V CB 0.804 32.644 31.823 0.029 0.000 1.012 5 V HN 0.744 nan 8.190 nan 0.000 0.452 6 L N 5.436 126.675 121.223 0.026 0.000 2.342 6 L HA 0.735 5.074 4.340 -0.002 0.000 0.285 6 L C 0.763 177.671 176.870 0.063 0.000 1.095 6 L CA 0.137 55.029 54.840 0.085 0.000 0.843 6 L CB 0.369 42.368 42.059 -0.099 0.000 1.201 6 L HN 0.843 nan 8.230 nan 0.000 0.445 7 G N 1.020 109.887 108.800 0.111 0.000 2.220 7 G HA2 0.089 4.048 3.960 -0.002 0.000 0.232 7 G HA3 0.089 4.048 3.960 -0.002 0.000 0.232 7 G C -0.047 174.812 174.900 -0.067 0.000 1.680 7 G CA -0.155 44.959 45.100 0.023 0.000 0.922 7 G HN 0.522 nan 8.290 nan 0.000 0.723 8 T N -0.430 114.048 114.554 -0.126 0.000 3.092 8 T HA 0.550 4.899 4.350 -0.002 0.000 0.258 8 T C 1.369 176.003 174.700 -0.110 0.000 1.031 8 T CA 1.042 63.017 62.100 -0.209 0.000 0.925 8 T CB 0.776 69.349 68.868 -0.491 0.000 1.036 8 T HN 1.380 nan 8.240 nan 0.000 0.544 9 G N 0.634 109.370 108.800 -0.106 0.000 2.508 9 G HA2 0.323 4.282 3.960 -0.002 0.000 0.278 9 G HA3 0.323 4.282 3.960 -0.002 0.000 0.278 9 G C 1.018 175.834 174.900 -0.141 0.000 1.389 9 G CA 0.185 45.227 45.100 -0.097 0.000 1.050 9 G HN 0.145 nan 8.290 nan 0.000 0.522 10 T N -1.314 113.171 114.554 -0.115 0.000 2.720 10 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 10 T C 2.498 177.124 174.700 -0.124 0.000 1.037 10 T CA 1.883 63.911 62.100 -0.120 0.000 1.144 10 T CB -0.269 68.559 68.868 -0.067 0.000 0.864 10 T HN 0.130 nan 8.240 nan 0.000 0.444 11 V N 1.068 120.919 119.914 -0.105 0.000 2.295 11 V HA -0.011 4.108 4.120 -0.002 0.000 0.246 11 V C 2.950 178.984 176.094 -0.100 0.000 1.049 11 V CA 1.980 64.226 62.300 -0.091 0.000 1.024 11 V CB -1.419 30.353 31.823 -0.085 0.000 0.648 11 V HN 0.623 nan 8.190 nan 0.000 0.447 12 G N -0.221 108.508 108.800 -0.119 0.000 2.446 12 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 12 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 12 G C 1.756 176.537 174.900 -0.199 0.000 1.168 12 G CA 0.812 45.839 45.100 -0.121 0.000 0.771 12 G HN 0.435 nan 8.290 nan 0.000 0.551 13 R N -0.044 120.228 120.500 -0.381 0.000 2.073 13 R HA 0.008 4.347 4.340 -0.002 0.000 0.234 13 R C 1.553 177.700 176.300 -0.255 0.000 1.134 13 R CA 1.058 56.701 56.100 -0.761 0.000 0.952 13 R CB -0.821 28.762 30.300 -1.196 0.000 0.850 13 R HN 0.271 nan 8.270 nan 0.000 0.433 17 G N 0.583 109.504 108.800 0.201 0.000 2.421 17 G HA2 0.115 4.074 3.960 -0.002 0.000 0.216 17 G HA3 0.115 4.074 3.960 -0.002 0.000 0.216 17 G C 1.703 176.713 174.900 0.182 0.000 1.171 17 G CA 2.006 47.203 45.100 0.162 0.000 0.775 17 G HN 1.303 nan 8.290 nan 0.000 0.543 18 A N 0.508 123.416 122.820 0.147 0.000 1.902 18 A HA 0.087 4.406 4.320 -0.002 0.000 0.217 18 A C 2.460 180.130 177.584 0.145 0.000 1.181 18 A CA 1.352 53.466 52.037 0.129 0.000 0.623 18 A CB -0.420 18.641 19.000 0.102 0.000 0.818 18 A HN 0.356 nan 8.150 nan 0.000 0.443 19 L N -0.876 120.441 121.223 0.158 0.000 2.056 19 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 19 L C 3.101 180.122 176.870 0.252 0.000 1.078 19 L CA 0.966 55.941 54.840 0.225 0.000 0.749 19 L CB -0.571 41.571 42.059 0.137 0.000 0.901 19 L HN 0.433 nan 8.230 nan 0.000 0.433 20 A N 0.078 123.016 122.820 0.197 0.000 1.902 20 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 20 A C 1.895 179.547 177.584 0.114 0.000 1.181 20 A CA 2.047 54.187 52.037 0.171 0.000 0.623 20 A CB -0.560 18.563 19.000 0.205 0.000 0.818 20 A HN 0.358 nan 8.150 nan 0.000 0.443 21 D N -0.012 120.463 120.400 0.125 0.000 2.218 21 D HA -0.093 4.546 4.640 -0.002 0.000 0.204 21 D C 1.592 177.912 176.300 0.034 0.000 0.976 21 D CA 0.848 54.897 54.000 0.081 0.000 0.853 21 D CB -0.310 40.545 40.800 0.092 0.000 0.939 21 D HN 0.470 nan 8.370 nan 0.000 0.481 22 L N -0.725 120.526 121.223 0.046 0.000 2.610 22 L HA 0.140 4.479 4.340 -0.002 0.000 0.232 22 L C 1.543 178.304 176.870 -0.181 0.000 1.149 22 L CA 0.512 55.340 54.840 -0.020 0.000 0.872 22 L CB -0.047 42.056 42.059 0.073 0.000 0.992 22 L HN 0.160 nan 8.230 nan 0.000 0.447 23 G N -1.535 107.172 108.800 -0.155 0.000 2.176 23 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.232 23 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.232 23 G C 0.197 174.960 174.900 -0.229 0.000 0.986 23 G CA -0.532 44.444 45.100 -0.206 0.000 0.643 23 G HN 0.352 nan 8.290 nan 0.000 0.522 24 H N 0.593 119.673 119.070 0.017 0.000 2.551 24 H HA 0.402 4.957 4.556 -0.002 0.000 0.358 24 H C 0.291 175.644 175.328 0.041 0.000 1.151 24 H CA 0.179 56.244 56.048 0.029 0.000 1.374 24 H CB 1.212 30.998 29.762 0.040 0.000 1.473 24 H HN 0.438 nan 8.280 nan 0.000 0.574 25 E N 2.295 122.601 120.200 0.176 0.000 2.044 25 E HA 0.285 4.634 4.350 -0.002 0.000 0.282 25 E C -1.156 175.538 176.600 0.157 0.000 1.031 25 E CA -0.503 55.980 56.400 0.139 0.000 0.824 25 E CB 0.292 30.050 29.700 0.097 0.000 1.076 25 E HN 0.208 nan 8.360 nan 0.000 0.395 26 V N 4.413 124.439 119.914 0.186 0.000 2.435 26 V HA 0.354 4.473 4.120 -0.002 0.000 0.290 26 V C 0.266 176.483 176.094 0.205 0.000 1.030 26 V CA -0.659 61.747 62.300 0.177 0.000 0.881 26 V CB 1.599 33.532 31.823 0.184 0.000 0.983 26 V HN 0.799 nan 8.190 nan 0.000 0.445 27 T N 2.660 117.315 114.554 0.168 0.000 2.885 27 T HA 0.780 5.129 4.350 -0.002 0.000 0.285 27 T C -0.638 174.155 174.700 0.156 0.000 1.019 27 T CA -0.586 61.623 62.100 0.181 0.000 1.010 27 T CB 2.130 71.082 68.868 0.140 0.000 1.022 27 T HN 0.500 nan 8.240 nan 0.000 0.466 28 I N 1.519 122.193 120.570 0.173 0.000 2.433 28 I HA 0.655 4.824 4.170 -0.002 0.000 0.292 28 I C 0.340 176.494 176.117 0.063 0.000 1.001 28 I CA -0.652 60.727 61.300 0.132 0.000 1.119 28 I CB 1.152 39.276 38.000 0.206 0.000 1.289 28 I HN 0.966 nan 8.210 nan 0.000 0.438 29 G N 4.072 112.911 108.800 0.065 0.000 2.367 29 G HA2 0.575 4.533 3.960 -0.002 0.000 0.314 29 G HA3 0.575 4.533 3.960 -0.002 0.000 0.314 29 G C -0.876 173.943 174.900 -0.135 0.000 1.130 29 G CA -0.211 44.924 45.100 0.059 0.000 0.864 29 G HN 0.545 nan 8.290 nan 0.000 0.486 30 T N -0.036 114.148 114.554 -0.616 0.000 2.843 30 T HA 0.357 4.706 4.350 -0.002 0.000 0.302 30 T C 1.311 175.184 174.700 -1.379 0.000 1.232 30 T CA -0.640 60.921 62.100 -0.897 0.000 1.009 30 T CB 1.545 70.087 68.868 -0.544 0.000 1.254 30 T HN 0.458 nan 8.240 nan 0.000 0.504 31 R N 0.530 120.406 120.500 -1.039 0.000 2.070 31 R HA 0.051 4.390 4.340 -0.002 0.000 0.233 31 R C -0.085 175.986 176.300 -0.382 0.000 1.137 31 R CA 1.319 57.035 56.100 -0.639 0.000 0.945 31 R CB 0.102 30.263 30.300 -0.231 0.000 0.845 31 R HN 0.478 nan 8.270 nan 0.000 0.430 32 D N -1.548 118.673 120.400 -0.298 0.000 2.386 32 D HA 0.176 4.815 4.640 -0.002 0.000 0.247 32 D C -2.225 173.968 176.300 -0.180 0.000 1.336 32 D CA -2.287 51.600 54.000 -0.189 0.000 0.976 32 D CB 1.752 42.478 40.800 -0.123 0.000 1.257 32 D HN -0.245 nan 8.370 nan 0.000 0.570 33 P HA -0.163 nan 4.420 nan 0.000 0.216 33 P C 1.369 178.628 177.300 -0.067 0.000 1.153 33 P CA 2.186 65.212 63.100 -0.123 0.000 0.858 33 P CB 0.360 32.015 31.700 -0.076 0.000 0.789 34 K N -0.037 120.333 120.400 -0.050 0.000 2.026 34 K HA -0.068 4.250 4.320 -0.002 0.000 0.208 34 K C 2.274 178.859 176.600 -0.026 0.000 1.048 34 K CA 1.939 58.211 56.287 -0.024 0.000 0.929 34 K CB -1.831 30.657 32.500 -0.020 0.000 0.713 34 K HN 0.185 nan 8.250 nan 0.000 0.439 35 A N 0.742 123.533 122.820 -0.048 0.000 1.902 35 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 35 A C 2.636 180.191 177.584 -0.048 0.000 1.181 35 A CA 2.420 54.429 52.037 -0.045 0.000 0.623 35 A CB -0.993 17.972 19.000 -0.058 0.000 0.818 35 A HN 0.496 nan 8.150 nan 0.000 0.443 36 T N 0.552 115.054 114.554 -0.088 0.000 2.708 36 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 36 T C 1.778 176.482 174.700 0.007 0.000 1.037 36 T CA 1.571 63.607 62.100 -0.106 0.000 1.146 36 T CB -0.392 68.312 68.868 -0.274 0.000 0.865 36 T HN 0.367 nan 8.240 nan 0.000 0.435 37 L N 0.645 121.892 121.223 0.041 0.000 2.141 37 L HA 0.016 4.355 4.340 -0.002 0.000 0.209 37 L C 2.849 179.766 176.870 0.078 0.000 1.094 37 L CA 0.864 55.774 54.840 0.117 0.000 0.763 37 L CB -0.517 41.607 42.059 0.107 0.000 0.908 37 L HN 0.227 nan 8.230 nan 0.000 0.437 38 A N -0.192 122.652 122.820 0.040 0.000 2.168 38 A HA -0.044 4.275 4.320 -0.002 0.000 0.215 38 A C 1.106 178.708 177.584 0.030 0.000 1.152 38 A CA 0.159 52.213 52.037 0.029 0.000 0.716 38 A CB -0.355 18.652 19.000 0.012 0.000 0.794 38 A HN 0.261 nan 8.150 nan 0.000 0.465 39 R N -0.198 120.323 120.500 0.036 0.000 2.458 39 R HA 0.279 4.618 4.340 -0.002 0.000 0.303 39 R C 1.035 177.362 176.300 0.045 0.000 1.013 39 R CA 0.267 56.387 56.100 0.035 0.000 1.026 39 R CB 0.503 30.825 30.300 0.036 0.000 0.948 39 R HN 0.330 nan 8.270 nan 0.000 0.417 40 A N 2.960 125.799 122.820 0.032 0.000 2.063 40 A HA 0.076 4.395 4.320 -0.002 0.000 0.211 40 A C 1.051 178.653 177.584 0.030 0.000 1.177 40 A CA 0.579 52.635 52.037 0.031 0.000 0.759 40 A CB -0.004 19.009 19.000 0.022 0.000 0.857 40 A HN 0.749 nan 8.150 nan 0.000 0.468 41 E N 1.985 122.200 120.200 0.025 0.000 2.373 41 E HA 0.476 4.825 4.350 -0.002 0.000 0.267 41 E C -2.149 174.467 176.600 0.027 0.000 1.032 41 E CA -1.591 54.822 56.400 0.021 0.000 0.889 41 E CB -0.605 29.102 29.700 0.012 0.000 0.984 41 E HN 0.498 nan 8.360 nan 0.000 0.425 49 P HA 0.192 nan 4.420 nan 0.000 0.279 49 P C 0.385 177.780 177.300 0.158 0.000 1.239 49 P CA -0.394 62.772 63.100 0.109 0.000 0.789 49 P CB 0.804 32.557 31.700 0.087 0.000 0.933 50 F N 2.767 122.750 119.950 0.056 0.000 2.154 50 F HA -0.272 4.254 4.527 -0.002 0.000 0.301 50 F C 2.367 178.269 175.800 0.171 0.000 1.087 50 F CA 2.512 60.571 58.000 0.098 0.000 1.274 50 F CB -0.449 38.568 39.000 0.028 0.000 1.009 50 F HN 0.366 nan 8.300 nan 0.000 0.485 51 S N -0.385 115.440 115.700 0.208 0.000 2.419 51 S HA -0.235 4.234 4.470 -0.002 0.000 0.233 51 S C 1.998 176.615 174.600 0.028 0.000 1.016 51 S CA 1.255 59.523 58.200 0.114 0.000 0.974 51 S CB -1.203 62.064 63.200 0.111 0.000 0.786 51 S HN 0.613 nan 8.310 nan 0.000 0.492 52 Q N 0.311 120.135 119.800 0.040 0.000 2.212 52 Q HA 0.155 4.494 4.340 -0.002 0.000 0.199 52 Q C 1.667 177.673 176.000 0.009 0.000 0.950 52 Q CA 1.018 56.833 55.803 0.020 0.000 0.863 52 Q CB -1.399 27.365 28.738 0.043 0.000 0.944 52 Q HN 0.920 nan 8.270 nan 0.000 0.465 53 W N 0.098 121.283 121.300 -0.192 0.000 2.407 53 W HA 0.017 4.676 4.660 -0.002 0.000 0.305 53 W C 1.765 178.158 176.519 -0.210 0.000 1.196 53 W CA 1.243 58.465 57.345 -0.206 0.000 1.311 53 W CB -0.177 29.087 29.460 -0.327 0.000 1.135 53 W HN 0.327 nan 8.180 nan 0.000 0.514 54 L N 1.936 123.012 121.223 -0.245 0.000 2.043 54 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 54 L C -0.749 175.904 176.870 -0.362 0.000 1.075 54 L CA 2.292 56.922 54.840 -0.349 0.000 0.752 54 L CB -1.872 40.090 42.059 -0.162 0.000 0.891 54 L HN -0.135 nan 8.230 nan 0.000 0.432 55 P HA -0.163 nan 4.420 nan 0.000 0.219 55 P C 0.986 178.084 177.300 -0.337 0.000 1.146 55 P CA 1.391 64.345 63.100 -0.244 0.000 0.808 55 P CB -0.076 31.526 31.700 -0.164 0.000 0.779 56 E N -1.864 118.063 120.200 -0.454 0.000 2.481 56 E HA -0.059 4.289 4.350 -0.002 0.000 0.195 56 E C 0.217 176.222 176.600 -0.993 0.000 1.047 56 E CA 0.473 56.500 56.400 -0.622 0.000 0.867 56 E CB -0.141 29.194 29.700 -0.608 0.000 0.858 56 E HN 0.513 nan 8.360 nan 0.000 0.513 57 H N 0.168 118.848 119.070 -0.649 0.000 2.379 57 H HA 0.125 4.680 4.556 -0.002 0.000 0.229 57 H C -1.869 173.193 175.328 -0.443 0.000 1.423 57 H CA -1.596 54.110 56.048 -0.570 0.000 1.375 57 H CB 0.805 30.045 29.762 -0.870 0.000 1.592 57 H HN 0.094 nan 8.280 nan 0.000 0.507 58 P HA -0.174 nan 4.420 nan 0.000 0.220 58 P C 0.762 177.812 177.300 -0.417 0.000 1.144 58 P CA 1.369 64.220 63.100 -0.414 0.000 0.800 58 P CB 0.179 31.607 31.700 -0.453 0.000 0.772 59 H N -1.572 117.435 119.070 -0.105 0.000 2.551 59 H HA 0.122 4.676 4.556 -0.002 0.000 0.266 59 H C 0.552 175.870 175.328 -0.017 0.000 0.977 59 H CA -0.447 55.591 56.048 -0.018 0.000 1.163 59 H CB 0.016 29.802 29.762 0.040 0.000 1.381 59 H HN -0.050 nan 8.280 nan 0.000 0.581 60 V N 2.078 121.971 119.914 -0.035 0.000 2.481 60 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 60 V C 0.067 176.049 176.094 -0.186 0.000 1.042 60 V CA -0.665 61.666 62.300 0.052 0.000 0.928 60 V CB 1.342 33.274 31.823 0.181 0.000 0.986 60 V HN 0.418 nan 8.190 nan 0.000 0.462 61 H N 3.625 122.799 119.070 0.174 0.000 2.572 61 H HA 0.515 5.070 4.556 -0.002 0.000 0.359 61 H C -0.953 174.478 175.328 0.172 0.000 1.134 61 H CA -0.754 55.385 56.048 0.151 0.000 1.187 61 H CB 2.675 32.500 29.762 0.105 0.000 1.597 61 H HN 0.439 nan 8.280 nan 0.000 0.524 62 L N 1.998 123.380 121.223 0.265 0.000 2.309 62 L HA 0.668 5.007 4.340 -0.002 0.000 0.282 62 L C -0.525 176.406 176.870 0.102 0.000 1.036 62 L CA -0.088 54.864 54.840 0.187 0.000 0.806 62 L CB 0.886 43.075 42.059 0.216 0.000 1.220 62 L HN 0.864 nan 8.230 nan 0.000 0.429 63 A N 3.237 126.075 122.820 0.029 0.000 2.536 63 A HA 0.880 5.199 4.320 -0.002 0.000 0.293 63 A C -1.084 176.446 177.584 -0.091 0.000 1.119 63 A CA -0.326 51.703 52.037 -0.013 0.000 0.654 63 A CB 0.278 19.291 19.000 0.022 0.000 1.291 63 A HN 1.128 nan 8.150 nan 0.000 0.439 64 A N -0.407 122.353 122.820 -0.101 0.000 2.406 64 A HA 0.532 4.850 4.320 -0.002 0.000 0.243 64 A C 0.619 178.155 177.584 -0.080 0.000 1.082 64 A CA -0.075 51.856 52.037 -0.177 0.000 0.786 64 A CB -0.531 18.398 19.000 -0.118 0.000 1.029 64 A HN 1.071 nan 8.150 nan 0.000 0.495 65 F N 1.319 121.243 119.950 -0.044 0.000 2.087 65 F HA -0.282 4.243 4.527 -0.002 0.000 0.299 65 F C 2.725 178.499 175.800 -0.043 0.000 1.100 65 F CA 2.234 60.204 58.000 -0.049 0.000 1.226 65 F CB -1.241 37.725 39.000 -0.055 0.000 0.983 65 F HN 0.597 nan 8.300 nan 0.000 0.479 66 A N -0.194 122.726 122.820 0.165 0.000 1.902 66 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 66 A C 2.070 179.684 177.584 0.048 0.000 1.181 66 A CA 2.018 54.103 52.037 0.080 0.000 0.623 66 A CB -0.829 18.207 19.000 0.061 0.000 0.818 66 A HN 0.361 nan 8.150 nan 0.000 0.443 67 D N -0.141 120.282 120.400 0.039 0.000 2.117 67 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 67 D C 2.262 178.581 176.300 0.032 0.000 0.982 67 D CA 1.932 55.947 54.000 0.026 0.000 0.828 67 D CB -0.464 40.345 40.800 0.014 0.000 0.967 67 D HN 0.465 nan 8.370 nan 0.000 0.464 68 V N -0.251 119.691 119.914 0.047 0.000 2.453 68 V HA -0.011 4.108 4.120 -0.002 0.000 0.247 68 V C 2.390 178.508 176.094 0.039 0.000 1.048 68 V CA 1.564 63.896 62.300 0.053 0.000 1.049 68 V CB -0.926 30.941 31.823 0.074 0.000 0.672 68 V HN 0.086 nan 8.190 nan 0.000 0.457 69 A N 0.891 123.731 122.820 0.035 0.000 1.898 69 A HA 0.123 4.442 4.320 -0.002 0.000 0.216 69 A C 2.509 180.091 177.584 -0.003 0.000 1.181 69 A CA 2.202 54.239 52.037 0.001 0.000 0.620 69 A CB -1.123 17.861 19.000 -0.026 0.000 0.819 69 A HN 0.964 nan 8.150 nan 0.000 0.442 70 A N -0.607 122.217 122.820 0.006 0.000 1.940 70 A HA 0.088 4.406 4.320 -0.002 0.000 0.219 70 A C 2.251 179.838 177.584 0.006 0.000 1.176 70 A CA 1.903 53.943 52.037 0.005 0.000 0.631 70 A CB -1.100 17.905 19.000 0.010 0.000 0.814 70 A HN 0.770 nan 8.150 nan 0.000 0.446 71 G N -1.394 107.413 108.800 0.011 0.000 2.777 71 G HA2 0.407 4.366 3.960 -0.002 0.000 0.211 71 G HA3 0.407 4.366 3.960 -0.002 0.000 0.211 71 G C 0.588 175.496 174.900 0.014 0.000 1.149 71 G CA 0.710 45.818 45.100 0.012 0.000 0.785 71 G HN 0.802 nan 8.290 nan 0.000 0.536 72 A N -0.047 122.780 122.820 0.012 0.000 2.295 72 A HA 0.656 4.975 4.320 -0.002 0.000 0.318 72 A C 0.783 178.368 177.584 0.002 0.000 1.134 72 A CA -0.390 51.654 52.037 0.011 0.000 0.827 72 A CB 1.065 20.070 19.000 0.008 0.000 1.136 72 A HN 0.238 nan 8.150 nan 0.000 0.493 73 E N 0.101 120.303 120.200 0.003 0.000 2.190 73 E HA 0.154 4.503 4.350 -0.002 0.000 0.191 73 E C 0.005 176.597 176.600 -0.014 0.000 0.978 73 E CA 0.377 56.776 56.400 -0.001 0.000 0.839 73 E CB 0.300 30.005 29.700 0.008 0.000 0.787 73 E HN 0.552 nan 8.360 nan 0.000 0.473 74 L N 0.763 121.972 121.223 -0.022 0.000 2.401 74 L HA 0.463 4.802 4.340 -0.002 0.000 0.266 74 L C -1.492 175.352 176.870 -0.042 0.000 0.991 74 L CA -0.931 53.887 54.840 -0.038 0.000 0.818 74 L CB 2.021 44.049 42.059 -0.051 0.000 1.321 74 L HN -0.256 nan 8.230 nan 0.000 0.413 75 V N 4.456 124.337 119.914 -0.054 0.000 2.604 75 V HA 0.525 4.643 4.120 -0.002 0.000 0.305 75 V C -0.544 175.510 176.094 -0.067 0.000 1.043 75 V CA -0.645 61.618 62.300 -0.062 0.000 0.888 75 V CB 1.978 33.748 31.823 -0.089 0.000 0.995 75 V HN 0.489 nan 8.190 nan 0.000 0.429 76 V N 3.421 123.300 119.914 -0.059 0.000 2.384 76 V HA 0.394 4.513 4.120 -0.002 0.000 0.287 76 V C -0.087 175.963 176.094 -0.073 0.000 1.020 76 V CA -0.712 61.553 62.300 -0.059 0.000 0.850 76 V CB 1.759 33.556 31.823 -0.043 0.000 0.987 76 V HN 0.906 nan 8.190 nan 0.000 0.436 77 N N 4.010 122.657 118.700 -0.088 0.000 2.437 77 N HA 0.470 5.209 4.740 -0.002 0.000 0.243 77 N C 0.128 175.588 175.510 -0.084 0.000 1.041 77 N CA -0.015 52.971 53.050 -0.107 0.000 0.940 77 N CB 1.413 39.830 38.487 -0.118 0.000 1.133 77 N HN 0.802 nan 8.380 nan 0.000 0.506 78 A N 2.656 125.430 122.820 -0.077 0.000 2.749 78 A HA 0.239 4.558 4.320 -0.002 0.000 0.299 78 A C 0.368 177.915 177.584 -0.062 0.000 1.105 78 A CA -0.495 51.502 52.037 -0.067 0.000 0.987 78 A CB -0.619 18.345 19.000 -0.060 0.000 1.180 78 A HN 0.618 nan 8.150 nan 0.000 0.528 79 T N -2.618 111.892 114.554 -0.074 0.000 2.934 79 T HA 0.475 4.824 4.350 -0.002 0.000 0.283 79 T C 0.042 174.714 174.700 -0.048 0.000 1.005 79 T CA -0.680 61.385 62.100 -0.059 0.000 1.041 79 T CB 1.034 69.836 68.868 -0.110 0.000 1.042 79 T HN 0.400 nan 8.240 nan 0.000 0.505 80 E N 0.524 120.708 120.200 -0.026 0.000 2.694 80 E HA 0.040 4.389 4.350 -0.002 0.000 0.250 80 E C 1.558 178.155 176.600 -0.005 0.000 0.963 80 E CA 0.243 56.639 56.400 -0.006 0.000 0.949 80 E CB -0.112 29.591 29.700 0.004 0.000 0.911 80 E HN 0.873 nan 8.360 nan 0.000 0.500 81 G N 4.328 113.130 108.800 0.003 0.000 2.513 81 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.219 81 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.219 81 G C 1.380 176.280 174.900 0.000 0.000 1.160 81 G CA 0.863 45.959 45.100 -0.008 0.000 0.767 81 G HN 0.694 nan 8.290 nan 0.000 0.571 82 A N -0.013 122.821 122.820 0.024 0.000 2.070 82 A HA 0.137 4.456 4.320 -0.002 0.000 0.220 82 A C 2.378 179.971 177.584 0.014 0.000 1.159 82 A CA 2.098 54.150 52.037 0.025 0.000 0.656 82 A CB -0.140 18.893 19.000 0.056 0.000 0.800 82 A HN 0.315 nan 8.150 nan 0.000 0.453 83 S N -1.066 114.637 115.700 0.006 0.000 2.559 83 S HA 0.107 4.576 4.470 -0.002 0.000 0.226 83 S C 1.687 176.266 174.600 -0.035 0.000 1.000 83 S CA 0.384 58.581 58.200 -0.004 0.000 0.948 83 S CB 0.314 63.518 63.200 0.007 0.000 0.870 83 S HN 0.540 nan 8.310 nan 0.000 0.497 84 S N 2.549 118.224 115.700 -0.042 0.000 2.370 84 S HA -0.047 4.421 4.470 -0.002 0.000 0.226 84 S C 1.795 176.366 174.600 -0.048 0.000 1.033 84 S CA 0.972 59.128 58.200 -0.074 0.000 1.011 84 S CB -0.236 62.930 63.200 -0.057 0.000 0.852 84 S HN 0.401 nan 8.310 nan 0.000 0.457 85 I N 1.938 122.515 120.570 0.012 0.000 2.208 85 I HA -0.189 3.979 4.170 -0.002 0.000 0.245 85 I C 2.716 178.875 176.117 0.071 0.000 1.097 85 I CA 1.378 62.727 61.300 0.082 0.000 1.363 85 I CB -1.725 36.298 38.000 0.040 0.000 1.051 85 I HN 0.241 nan 8.210 nan 0.000 0.413 86 A N 0.916 123.745 122.820 0.016 0.000 1.877 86 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 86 A C 2.601 180.165 177.584 -0.032 0.000 1.186 86 A CA 2.113 54.158 52.037 0.014 0.000 0.620 86 A CB -0.815 18.195 19.000 0.017 0.000 0.822 86 A HN 0.423 nan 8.150 nan 0.000 0.443 87 A N -0.273 122.455 122.820 -0.154 0.000 1.877 87 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 87 A C 2.181 179.454 177.584 -0.519 0.000 1.186 87 A CA 1.579 53.316 52.037 -0.502 0.000 0.620 87 A CB -0.679 17.873 19.000 -0.748 0.000 0.822 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 L N -0.705 120.315 121.223 -0.337 0.000 2.093 88 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 88 L C 2.746 179.496 176.870 -0.200 0.000 1.085 88 L CA 1.634 56.252 54.840 -0.370 0.000 0.755 88 L CB -0.799 40.994 42.059 -0.443 0.000 0.904 88 L HN 0.350 nan 8.230 nan 0.000 0.435 89 T N -0.126 114.503 114.554 0.125 0.000 2.746 89 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 89 T C 2.024 176.780 174.700 0.094 0.000 1.039 89 T CA 1.324 63.563 62.100 0.231 0.000 1.142 89 T CB -0.217 68.766 68.868 0.191 0.000 0.866 89 T HN 0.451 nan 8.240 nan 0.000 0.444 90 A N 1.405 124.256 122.820 0.051 0.000 1.930 90 A HA 0.206 4.525 4.320 -0.002 0.000 0.217 90 A C 2.641 180.281 177.584 0.093 0.000 1.175 90 A CA 1.678 53.776 52.037 0.103 0.000 0.627 90 A CB -1.029 18.104 19.000 0.221 0.000 0.815 90 A HN 0.498 nan 8.150 nan 0.000 0.443 91 A N -1.089 121.730 122.820 -0.001 0.000 1.978 91 A HA 0.357 4.676 4.320 -0.002 0.000 0.220 91 A C 1.582 179.149 177.584 -0.028 0.000 1.170 91 A CA 1.592 53.618 52.037 -0.019 0.000 0.636 91 A CB -1.104 17.798 19.000 -0.164 0.000 0.810 91 A HN 2.205 nan 8.150 nan 0.000 0.448 92 G N -2.739 106.041 108.800 -0.033 0.000 3.421 92 G HA2 0.304 4.263 3.960 -0.002 0.000 0.686 92 G HA3 0.304 4.263 3.960 -0.002 0.000 0.686 92 G C 0.597 175.493 174.900 -0.007 0.000 1.056 92 G CA 0.203 45.311 45.100 0.014 0.000 0.891 92 G HN 1.347 nan 8.290 nan 0.000 0.514 93 A N 2.111 125.002 122.820 0.119 0.000 1.917 93 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 93 A C 2.344 179.974 177.584 0.077 0.000 1.182 93 A CA 2.355 54.507 52.037 0.191 0.000 0.633 93 A CB -0.282 18.926 19.000 0.346 0.000 0.819 93 A HN 1.535 nan 8.150 nan 0.000 0.448 94 E N 0.401 120.635 120.200 0.056 0.000 2.209 94 E HA -0.219 4.129 4.350 -0.002 0.000 0.196 94 E C 0.797 177.402 176.600 0.008 0.000 0.993 94 E CA 1.508 57.926 56.400 0.031 0.000 0.819 94 E CB -0.722 28.995 29.700 0.028 0.000 0.745 94 E HN 0.626 nan 8.360 nan 0.000 0.477 95 N N 0.330 119.024 118.700 -0.011 0.000 2.412 95 N HA 0.106 4.845 4.740 -0.002 0.000 0.184 95 N C 1.725 177.202 175.510 -0.054 0.000 1.101 95 N CA 0.354 53.388 53.050 -0.027 0.000 0.881 95 N CB 0.325 38.796 38.487 -0.026 0.000 0.969 95 N HN 0.289 nan 8.380 nan 0.000 0.459 96 L N 0.027 121.204 121.223 -0.077 0.000 2.515 96 L HA 0.327 4.666 4.340 -0.002 0.000 0.223 96 L C 0.812 177.657 176.870 -0.042 0.000 1.079 96 L CA -0.187 54.590 54.840 -0.105 0.000 0.857 96 L CB -0.144 41.773 42.059 -0.236 0.000 1.050 96 L HN -0.093 nan 8.230 nan 0.000 0.476 97 A N 0.780 123.597 122.820 -0.005 0.000 2.566 97 A HA 0.326 4.645 4.320 -0.002 0.000 0.245 97 A C 1.486 179.073 177.584 0.005 0.000 1.056 97 A CA 0.864 52.910 52.037 0.016 0.000 0.757 97 A CB -0.510 18.505 19.000 0.025 0.000 0.979 97 A HN 0.632 nan 8.150 nan 0.000 0.508 98 G N 2.021 110.826 108.800 0.008 0.000 2.184 98 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 98 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 98 G C 0.239 175.137 174.900 -0.003 0.000 0.975 98 G CA 1.022 46.124 45.100 0.004 0.000 0.642 98 G HN 0.893 nan 8.290 nan 0.000 0.536 99 K N -0.270 120.124 120.400 -0.011 0.000 2.156 99 K HA 0.682 5.001 4.320 -0.002 0.000 0.250 99 K C 0.428 177.014 176.600 -0.024 0.000 0.955 99 K CA -1.080 55.195 56.287 -0.019 0.000 0.855 99 K CB 1.807 34.289 32.500 -0.029 0.000 1.101 99 K HN 0.161 nan 8.250 nan 0.000 0.434 100 I N 2.537 123.093 120.570 -0.024 0.000 2.556 100 I HA 0.034 4.203 4.170 -0.002 0.000 0.284 100 I C -0.133 175.958 176.117 -0.042 0.000 1.114 100 I CA -0.075 61.209 61.300 -0.027 0.000 1.418 100 I CB 0.298 38.284 38.000 -0.024 0.000 1.394 100 I HN 0.323 nan 8.210 nan 0.000 0.552 101 L N 7.937 129.134 121.223 -0.045 0.000 2.324 101 L HA 0.410 4.749 4.340 -0.002 0.000 0.274 101 L C -0.736 176.103 176.870 -0.051 0.000 1.012 101 L CA -0.620 54.182 54.840 -0.063 0.000 0.859 101 L CB 1.122 43.133 42.059 -0.080 0.000 1.224 101 L HN 0.287 nan 8.230 nan 0.000 0.429 102 V N 3.573 123.455 119.914 -0.053 0.000 2.405 102 V HA 0.139 4.258 4.120 -0.002 0.000 0.264 102 V C -0.134 175.930 176.094 -0.051 0.000 1.048 102 V CA -0.236 62.037 62.300 -0.045 0.000 0.966 102 V CB 1.109 32.905 31.823 -0.044 0.000 1.015 102 V HN 0.622 nan 8.190 nan 0.000 0.477 103 D N 4.687 125.061 120.400 -0.044 0.000 2.373 103 D HA 0.397 5.036 4.640 -0.002 0.000 0.227 103 D C 0.565 176.837 176.300 -0.046 0.000 1.091 103 D CA -0.252 53.720 54.000 -0.048 0.000 0.840 103 D CB 1.103 41.880 40.800 -0.038 0.000 1.060 103 D HN 0.452 nan 8.370 nan 0.000 0.502 104 I N 2.001 122.538 120.570 -0.055 0.000 4.018 104 I HA 0.261 4.430 4.170 -0.002 0.000 0.337 104 I C 1.019 177.094 176.117 -0.070 0.000 1.327 104 I CA -0.384 60.880 61.300 -0.060 0.000 1.100 104 I CB 0.251 38.213 38.000 -0.062 0.000 1.025 104 I HN 0.315 nan 8.210 nan 0.000 0.396 105 A N 1.566 124.347 122.820 -0.065 0.000 2.386 105 A HA 0.355 4.674 4.320 -0.002 0.000 0.248 105 A C -0.101 177.445 177.584 -0.064 0.000 1.082 105 A CA 0.016 52.014 52.037 -0.064 0.000 0.789 105 A CB 0.173 19.139 19.000 -0.056 0.000 1.025 105 A HN 0.266 nan 8.150 nan 0.000 0.490 106 N N 1.912 120.573 118.700 -0.066 0.000 2.372 106 N HA 0.387 5.126 4.740 -0.002 0.000 0.285 106 N C -2.785 172.697 175.510 -0.048 0.000 1.008 106 N CA -1.356 51.653 53.050 -0.067 0.000 0.880 106 N CB 2.066 40.497 38.487 -0.094 0.000 1.239 106 N HN 0.372 nan 8.380 nan 0.000 0.484 107 P HA 0.147 nan 4.420 nan 0.000 0.226 107 P C -0.104 177.157 177.300 -0.065 0.000 1.783 107 P CA -0.097 62.979 63.100 -0.040 0.000 0.980 107 P CB -0.105 31.572 31.700 -0.039 0.000 1.967 108 L N 0.991 122.167 121.223 -0.079 0.000 2.456 108 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 108 L C 0.904 177.640 176.870 -0.224 0.000 1.189 108 L CA 0.387 55.094 54.840 -0.223 0.000 0.846 108 L CB 0.141 42.021 42.059 -0.299 0.000 1.111 108 L HN 0.100 nan 8.230 nan 0.000 0.475 109 D N 2.064 122.259 120.400 -0.342 0.000 2.453 109 D HA 0.236 4.875 4.640 -0.002 0.000 0.238 109 D C -0.144 175.975 176.300 -0.302 0.000 1.088 109 D CA -0.359 53.526 54.000 -0.191 0.000 0.854 109 D CB 0.784 41.517 40.800 -0.111 0.000 1.076 109 D HN 0.229 nan 8.370 nan 0.000 0.533 110 F N 1.426 121.373 119.950 -0.004 0.000 2.660 110 F HA 0.054 4.580 4.527 -0.002 0.000 0.302 110 F C 2.408 178.210 175.800 0.003 0.000 1.103 110 F CA -0.129 57.871 58.000 0.001 0.000 1.340 110 F CB 0.238 39.236 39.000 -0.004 0.000 1.048 110 F HN 0.315 nan 8.300 nan 0.000 0.551 111 S N -0.770 115.005 115.700 0.126 0.000 2.371 111 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 111 S C 1.187 175.823 174.600 0.060 0.000 1.029 111 S CA 1.333 59.584 58.200 0.084 0.000 0.978 111 S CB -1.057 62.174 63.200 0.052 0.000 0.833 111 S HN 0.485 nan 8.310 nan 0.000 0.466 112 H N 0.019 119.113 119.070 0.039 0.000 2.317 112 H HA 0.644 5.198 4.556 -0.002 0.000 0.231 112 H C 0.909 176.253 175.328 0.028 0.000 1.442 112 H CA -0.314 55.751 56.048 0.029 0.000 1.336 112 H CB -0.236 29.535 29.762 0.014 0.000 1.533 112 H HN 1.175 nan 8.280 nan 0.000 0.522 116 P HA 0.259 nan 4.420 nan 0.000 0.272 116 P C -0.062 177.103 177.300 -0.225 0.000 1.230 116 P CA 0.244 63.119 63.100 -0.374 0.000 0.788 116 P CB 0.614 31.724 31.700 -0.984 0.000 0.949 117 T N -1.143 113.288 114.554 -0.205 0.000 2.876 117 T HA 0.666 5.015 4.350 -0.002 0.000 0.277 117 T C 0.138 174.753 174.700 -0.142 0.000 0.997 117 T CA -0.913 61.113 62.100 -0.123 0.000 0.966 117 T CB 0.521 69.342 68.868 -0.078 0.000 1.312 117 T HN 0.237 nan 8.240 nan 0.000 0.598 118 L N 1.165 122.334 121.223 -0.091 0.000 2.334 118 L HA 0.683 5.022 4.340 -0.002 0.000 0.276 118 L C -0.570 176.263 176.870 -0.063 0.000 1.014 118 L CA -0.903 53.888 54.840 -0.082 0.000 0.815 118 L CB 1.627 43.649 42.059 -0.063 0.000 1.268 118 L HN 0.775 nan 8.230 nan 0.000 0.428 119 N N 3.084 121.750 118.700 -0.057 0.000 2.616 119 N HA 0.358 5.097 4.740 -0.002 0.000 0.281 119 N C -2.821 172.669 175.510 -0.034 0.000 1.145 119 N CA -1.094 51.932 53.050 -0.040 0.000 0.919 119 N CB 2.224 40.690 38.487 -0.034 0.000 1.509 119 N HN 0.175 nan 8.380 nan 0.000 0.537 120 P HA 0.350 nan 4.420 nan 0.000 0.275 120 P C -0.970 176.307 177.300 -0.037 0.000 1.266 120 P CA -0.441 62.640 63.100 -0.032 0.000 0.793 120 P CB 1.408 33.090 31.700 -0.031 0.000 1.074 121 V N 0.124 120.016 119.914 -0.036 0.000 3.167 121 V HA 0.325 4.444 4.120 -0.002 0.000 0.293 121 V C 0.480 176.553 176.094 -0.035 0.000 1.379 121 V CA 0.435 62.712 62.300 -0.038 0.000 1.019 121 V CB 1.393 33.193 31.823 -0.038 0.000 1.115 121 V HN 0.921 nan 8.190 nan 0.000 0.442 122 N N 1.820 120.497 118.700 -0.038 0.000 2.629 122 N HA -0.232 4.507 4.740 -0.002 0.000 0.220 122 N C 1.066 176.555 175.510 -0.034 0.000 0.198 122 N CA 3.527 56.556 53.050 -0.035 0.000 4.104 122 N CB -1.380 37.089 38.487 -0.030 0.000 0.889 122 N HN 1.333 nan 8.380 nan 0.000 0.227 123 T N -3.341 111.194 114.554 -0.030 0.000 3.069 123 T HA 0.385 4.734 4.350 -0.002 0.000 0.252 123 T C 0.044 174.726 174.700 -0.029 0.000 1.053 123 T CA 0.657 62.740 62.100 -0.028 0.000 0.964 123 T CB 0.438 69.291 68.868 -0.025 0.000 1.005 123 T HN 0.518 nan 8.240 nan 0.000 0.532 124 D N 0.457 120.837 120.400 -0.032 0.000 2.639 124 D HA 0.543 5.182 4.640 -0.002 0.000 0.271 124 D C -1.503 174.776 176.300 -0.035 0.000 1.254 124 D CA -0.310 53.671 54.000 -0.032 0.000 0.810 124 D CB 2.086 42.868 40.800 -0.030 0.000 1.351 124 D HN 0.272 nan 8.370 nan 0.000 0.427 125 S N 0.386 116.065 115.700 -0.034 0.000 2.579 125 S HA 0.364 4.833 4.470 -0.002 0.000 0.272 125 S C 0.425 175.007 174.600 -0.030 0.000 1.141 125 S CA -0.725 57.453 58.200 -0.036 0.000 0.843 125 S CB 1.443 64.619 63.200 -0.040 0.000 1.122 125 S HN 0.363 nan 8.310 nan 0.000 0.468 126 L N 2.478 123.682 121.223 -0.031 0.000 2.046 126 L HA 0.182 4.521 4.340 -0.002 0.000 0.208 126 L C 2.294 179.155 176.870 -0.015 0.000 1.077 126 L CA 2.752 57.578 54.840 -0.023 0.000 0.747 126 L CB -1.367 40.676 42.059 -0.027 0.000 0.896 126 L HN 1.039 nan 8.230 nan 0.000 0.432 127 G N -1.113 107.675 108.800 -0.020 0.000 2.476 127 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 127 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 127 G C 1.467 176.364 174.900 -0.004 0.000 1.164 127 G CA 0.909 46.001 45.100 -0.013 0.000 0.768 127 G HN 0.529 nan 8.290 nan 0.000 0.560 128 E N 0.024 120.216 120.200 -0.014 0.000 2.077 128 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 128 E C 2.707 179.300 176.600 -0.013 0.000 0.989 128 E CA 1.050 57.442 56.400 -0.014 0.000 0.800 128 E CB -0.133 29.554 29.700 -0.022 0.000 0.746 128 E HN 0.537 nan 8.360 nan 0.000 0.452 129 Q N 0.292 120.083 119.800 -0.016 0.000 2.061 129 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 129 Q C 2.312 178.308 176.000 -0.008 0.000 0.984 129 Q CA 1.251 57.040 55.803 -0.023 0.000 0.846 129 Q CB -0.149 28.575 28.738 -0.022 0.000 0.902 129 Q HN 0.357 nan 8.270 nan 0.000 0.421 130 I N 0.311 120.905 120.570 0.041 0.000 2.179 130 I HA -0.308 3.861 4.170 -0.002 0.000 0.242 130 I C 2.572 178.786 176.117 0.161 0.000 1.088 130 I CA 1.169 62.557 61.300 0.146 0.000 1.357 130 I CB -0.199 37.873 38.000 0.120 0.000 1.051 130 I HN 0.229 nan 8.210 nan 0.000 0.409 131 Q N 1.615 121.460 119.800 0.076 0.000 2.084 131 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 131 Q C 2.210 178.226 176.000 0.027 0.000 0.978 131 Q CA 1.799 57.640 55.803 0.063 0.000 0.844 131 Q CB -0.228 28.526 28.738 0.028 0.000 0.898 131 Q HN 0.530 nan 8.270 nan 0.000 0.426 132 R N -1.645 118.844 120.500 -0.019 0.000 2.193 132 R HA 0.049 4.388 4.340 -0.002 0.000 0.213 132 R C 1.616 177.837 176.300 -0.131 0.000 1.055 132 R CA 1.483 57.549 56.100 -0.056 0.000 0.995 132 R CB -0.460 29.808 30.300 -0.053 0.000 0.893 132 R HN 0.068 nan 8.270 nan 0.000 0.459 133 T N 0.440 114.863 114.554 -0.219 0.000 2.904 133 T HA 0.027 4.376 4.350 -0.002 0.000 0.267 133 T C -0.118 174.117 174.700 -0.775 0.000 1.059 133 T CA 0.938 62.722 62.100 -0.527 0.000 1.137 133 T CB -0.026 68.425 68.868 -0.694 0.000 0.879 133 T HN 0.170 nan 8.240 nan 0.000 0.467 134 F N 1.377 121.309 119.950 -0.029 0.000 2.449 134 F HA 0.349 4.875 4.527 -0.002 0.000 0.329 134 F C -1.889 173.897 175.800 -0.023 0.000 1.245 134 F CA -2.847 55.137 58.000 -0.027 0.000 1.193 134 F CB 1.208 40.188 39.000 -0.033 0.000 1.425 134 F HN -0.065 nan 8.300 nan 0.000 0.544 135 P HA -0.189 nan 4.420 nan 0.000 0.222 135 P C 1.311 178.640 177.300 0.049 0.000 1.147 135 P CA 1.281 64.404 63.100 0.038 0.000 0.790 135 P CB 0.539 32.240 31.700 0.003 0.000 0.780 136 E N -0.045 120.195 120.200 0.066 0.000 2.442 136 E HA 0.182 4.531 4.350 -0.002 0.000 0.195 136 E C 0.647 177.275 176.600 0.047 0.000 1.030 136 E CA -0.167 56.262 56.400 0.049 0.000 0.869 136 E CB -0.543 29.184 29.700 0.045 0.000 0.857 136 E HN 0.111 nan 8.360 nan 0.000 0.505 137 A N 0.619 123.480 122.820 0.068 0.000 2.332 137 A HA 0.322 4.641 4.320 -0.002 0.000 0.258 137 A C -0.313 177.286 177.584 0.026 0.000 1.087 137 A CA -0.256 51.802 52.037 0.035 0.000 0.802 137 A CB 0.387 19.404 19.000 0.028 0.000 1.042 137 A HN 0.097 nan 8.150 nan 0.000 0.489 138 K N 1.599 122.002 120.400 0.006 0.000 2.356 138 K HA 0.393 4.712 4.320 -0.002 0.000 0.243 138 K C -1.136 175.463 176.600 -0.002 0.000 1.072 138 K CA -0.300 55.990 56.287 0.004 0.000 1.014 138 K CB 1.110 33.609 32.500 -0.000 0.000 1.523 138 K HN 0.418 nan 8.250 nan 0.000 0.455 139 V N 3.162 123.080 119.914 0.006 0.000 2.555 139 V HA 0.118 4.237 4.120 -0.002 0.000 0.286 139 V C 0.127 176.219 176.094 -0.004 0.000 1.044 139 V CA -0.520 61.780 62.300 0.000 0.000 1.026 139 V CB 1.217 33.049 31.823 0.014 0.000 0.981 139 V HN 0.317 nan 8.190 nan 0.000 0.480 140 V N 4.934 124.841 119.914 -0.011 0.000 2.409 140 V HA 0.370 4.489 4.120 -0.002 0.000 0.290 140 V C -0.064 176.023 176.094 -0.012 0.000 1.017 140 V CA -1.057 61.238 62.300 -0.008 0.000 0.841 140 V CB 1.642 33.460 31.823 -0.008 0.000 1.003 140 V HN 0.836 nan 8.190 nan 0.000 0.426 141 K N 2.960 123.356 120.400 -0.007 0.000 2.297 141 K HA 0.650 4.969 4.320 -0.002 0.000 0.286 141 K C -0.253 176.350 176.600 0.005 0.000 1.053 141 K CA 0.408 56.689 56.287 -0.009 0.000 0.940 141 K CB 1.023 33.516 32.500 -0.012 0.000 1.019 141 K HN 0.849 nan 8.250 nan 0.000 0.475 142 T N 3.243 117.795 114.554 -0.003 0.000 2.830 142 T HA 0.315 4.664 4.350 -0.002 0.000 0.322 142 T C -0.330 174.356 174.700 -0.022 0.000 1.501 142 T CA -0.296 61.805 62.100 0.002 0.000 1.036 142 T CB 0.223 69.080 68.868 -0.019 0.000 1.379 142 T HN 0.653 nan 8.240 nan 0.000 0.493 143 L N 1.603 122.806 121.223 -0.034 0.000 5.188 143 L HA -0.285 4.054 4.340 -0.002 0.000 0.431 143 L C 1.933 178.774 176.870 -0.050 0.000 1.017 143 L CA 1.420 56.223 54.840 -0.061 0.000 1.195 143 L CB -1.359 40.656 42.059 -0.074 0.000 1.860 143 L HN 0.882 nan 8.230 nan 0.000 0.691 144 N N 0.731 119.408 118.700 -0.040 0.000 2.453 144 N HA -0.079 4.659 4.740 -0.002 0.000 0.183 144 N C 0.764 176.210 175.510 -0.106 0.000 1.041 144 N CA 1.266 54.267 53.050 -0.081 0.000 0.900 144 N CB -0.335 38.111 38.487 -0.069 0.000 0.961 144 N HN 0.684 nan 8.380 nan 0.000 0.443 148 A N 1.649 124.434 122.820 -0.058 0.000 1.927 148 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 148 A C 2.145 179.728 177.584 -0.001 0.000 1.185 148 A CA 2.934 54.949 52.037 -0.036 0.000 0.639 148 A CB -1.078 17.898 19.000 -0.040 0.000 0.820 148 A HN 0.912 nan 8.150 nan 0.000 0.451 149 S N -0.222 115.486 115.700 0.013 0.000 2.374 149 S HA -0.082 4.387 4.470 -0.002 0.000 0.227 149 S C 1.085 175.691 174.600 0.010 0.000 1.037 149 S CA 1.121 59.335 58.200 0.023 0.000 1.024 149 S CB -0.928 62.294 63.200 0.035 0.000 0.861 149 S HN 0.437 nan 8.310 nan 0.000 0.456 153 D N 2.052 122.427 120.400 -0.041 0.000 2.656 153 D HA 0.446 5.085 4.640 -0.002 0.000 0.303 153 D C -1.528 174.720 176.300 -0.088 0.000 1.199 153 D CA -1.171 52.796 54.000 -0.055 0.000 0.797 153 D CB 1.693 42.484 40.800 -0.014 0.000 1.170 153 D HN 0.314 nan 8.370 nan 0.000 0.509 154 P HA -0.052 nan 4.420 nan 0.000 0.221 154 P C 1.541 178.759 177.300 -0.136 0.000 1.145 154 P CA 0.656 63.611 63.100 -0.241 0.000 0.795 154 P CB 0.177 31.619 31.700 -0.429 0.000 0.775 155 G N 0.532 109.291 108.800 -0.068 0.000 2.501 155 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 155 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 155 G C 1.713 176.606 174.900 -0.011 0.000 1.114 155 G CA 0.229 45.318 45.100 -0.019 0.000 0.757 155 G HN 0.284 nan 8.290 nan 0.000 0.559 156 R N 0.262 120.750 120.500 -0.020 0.000 2.152 156 R HA 0.119 4.458 4.340 -0.002 0.000 0.232 156 R C 1.173 177.476 176.300 0.006 0.000 1.117 156 R CA 0.788 56.886 56.100 -0.003 0.000 0.981 156 R CB -0.062 30.238 30.300 0.000 0.000 0.870 156 R HN 0.307 nan 8.270 nan 0.000 0.451 157 A N 0.465 123.283 122.820 -0.003 0.000 2.256 157 A HA 0.583 4.902 4.320 -0.002 0.000 0.317 157 A C 0.343 177.949 177.584 0.036 0.000 1.318 157 A CA -0.072 51.976 52.037 0.020 0.000 0.894 157 A CB 0.847 19.853 19.000 0.010 0.000 1.165 157 A HN 0.285 nan 8.150 nan 0.000 0.525 158 A N 2.140 124.986 122.820 0.043 0.000 2.745 158 A HA 0.190 4.509 4.320 -0.002 0.000 0.296 158 A C 1.868 179.483 177.584 0.052 0.000 1.500 158 A CA 1.426 53.492 52.037 0.049 0.000 0.766 158 A CB -1.748 17.291 19.000 0.065 0.000 1.030 158 A HN 3.026 nan 8.150 nan 0.000 0.489 159 G N -1.941 106.883 108.800 0.040 0.000 2.225 159 G HA2 0.202 4.160 3.960 -0.002 0.000 0.267 159 G HA3 0.202 4.160 3.960 -0.002 0.000 0.267 159 G C 1.269 176.203 174.900 0.058 0.000 1.024 159 G CA 1.011 46.135 45.100 0.040 0.000 0.784 159 G HN 2.975 nan 8.290 nan 0.000 0.507 160 G N -0.845 107.997 108.800 0.070 0.000 2.148 160 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.254 160 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.254 160 G C 0.199 175.271 174.900 0.287 0.000 0.981 160 G CA 0.977 46.163 45.100 0.142 0.000 0.670 160 G HN 1.574 nan 8.290 nan 0.000 0.528 161 D N 1.549 122.059 120.400 0.183 0.000 2.367 161 D HA 0.422 5.061 4.640 -0.002 0.000 0.255 161 D C 0.756 177.194 176.300 0.230 0.000 1.300 161 D CA 0.453 54.546 54.000 0.155 0.000 0.959 161 D CB -0.268 40.592 40.800 0.098 0.000 1.064 161 D HN 0.687 nan 8.370 nan 0.000 0.509 162 H N -0.440 118.665 119.070 0.058 0.000 2.932 162 H HA 0.497 5.052 4.556 -0.002 0.000 0.307 162 H C -1.627 173.716 175.328 0.026 0.000 1.391 162 H CA -0.967 55.123 56.048 0.070 0.000 1.130 162 H CB 0.318 30.133 29.762 0.089 0.000 1.836 162 H HN 0.107 nan 8.280 nan 0.000 0.522 163 S N 0.418 116.023 115.700 -0.158 0.000 2.536 163 S HA 0.624 5.093 4.470 -0.002 0.000 0.298 163 S C -0.483 173.839 174.600 -0.462 0.000 1.083 163 S CA -0.646 57.318 58.200 -0.394 0.000 0.995 163 S CB 1.933 64.918 63.200 -0.359 0.000 1.058 163 S HN 0.477 nan 8.310 nan 0.000 0.488 164 V N 2.676 122.230 119.914 -0.599 0.000 2.769 164 V HA 0.634 4.753 4.120 -0.002 0.000 0.312 164 V C -1.318 174.353 176.094 -0.705 0.000 1.061 164 V CA -0.762 61.208 62.300 -0.550 0.000 0.931 164 V CB 1.429 33.039 31.823 -0.355 0.000 1.010 164 V HN 0.793 nan 8.190 nan 0.000 0.433 165 F N 2.327 122.255 119.950 -0.036 0.000 2.492 165 F HA 0.797 5.322 4.527 -0.002 0.000 0.327 165 F C 0.087 175.860 175.800 -0.045 0.000 1.079 165 F CA -1.025 56.953 58.000 -0.037 0.000 0.967 165 F CB 1.989 40.965 39.000 -0.040 0.000 1.169 165 F HN 0.373 nan 8.300 nan 0.000 0.472 166 V N -0.881 119.123 119.914 0.150 0.000 2.604 166 V HA 0.883 5.001 4.120 -0.002 0.000 0.305 166 V C -0.682 175.453 176.094 0.068 0.000 1.043 166 V CA -0.582 61.762 62.300 0.074 0.000 0.888 166 V CB 1.461 33.303 31.823 0.032 0.000 0.995 166 V HN 0.703 nan 8.190 nan 0.000 0.429 167 S N 2.146 117.867 115.700 0.036 0.000 2.538 167 S HA 1.011 5.480 4.470 -0.002 0.000 0.288 167 S C 0.032 174.636 174.600 0.005 0.000 1.108 167 S CA -0.106 58.103 58.200 0.014 0.000 0.971 167 S CB 1.611 64.808 63.200 -0.004 0.000 1.041 167 S HN 1.834 nan 8.310 nan 0.000 0.483 168 G N 1.622 110.423 108.800 0.003 0.000 2.384 168 G HA2 0.254 4.212 3.960 -0.002 0.000 0.300 168 G HA3 0.254 4.212 3.960 -0.002 0.000 0.300 168 G C -0.434 174.466 174.900 0.001 0.000 1.582 168 G CA -0.778 44.323 45.100 0.001 0.000 0.875 168 G HN 0.460 nan 8.290 nan 0.000 0.628 169 N N -0.050 118.650 118.700 0.001 0.000 2.354 169 N HA 0.002 4.740 4.740 -0.002 0.000 0.179 169 N C 0.121 175.633 175.510 0.002 0.000 1.021 169 N CA 0.673 53.723 53.050 0.001 0.000 0.887 169 N CB 0.417 38.905 38.487 0.001 0.000 0.974 169 N HN 0.597 nan 8.380 nan 0.000 0.437 170 D N 0.446 120.848 120.400 0.003 0.000 2.396 170 D HA 0.315 4.954 4.640 -0.002 0.000 0.225 170 D C 0.618 176.921 176.300 0.004 0.000 1.121 170 D CA -0.287 53.715 54.000 0.004 0.000 0.853 170 D CB 1.466 42.268 40.800 0.004 0.000 1.043 170 D HN 0.039 nan 8.370 nan 0.000 0.500 171 A N 3.932 126.754 122.820 0.005 0.000 1.940 171 A HA -0.123 4.195 4.320 -0.002 0.000 0.219 171 A C 2.084 179.671 177.584 0.006 0.000 1.176 171 A CA 1.858 53.898 52.037 0.006 0.000 0.631 171 A CB -0.349 18.654 19.000 0.006 0.000 0.814 171 A HN 0.634 nan 8.150 nan 0.000 0.446 172 A N -0.188 122.635 122.820 0.006 0.000 1.902 172 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 172 A C 2.504 180.091 177.584 0.005 0.000 1.181 172 A CA 2.035 54.075 52.037 0.006 0.000 0.623 172 A CB -0.994 18.009 19.000 0.006 0.000 0.818 172 A HN 1.048 nan 8.150 nan 0.000 0.443 173 A N 0.041 122.863 122.820 0.004 0.000 1.877 173 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 173 A C 2.112 179.697 177.584 0.001 0.000 1.186 173 A CA 1.860 53.897 52.037 0.001 0.000 0.620 173 A CB -0.480 18.520 19.000 -0.001 0.000 0.822 173 A HN 0.543 nan 8.150 nan 0.000 0.443 174 K N -0.334 120.068 120.400 0.004 0.000 2.097 174 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 174 K C 2.290 178.894 176.600 0.007 0.000 1.049 174 K CA 1.076 57.367 56.287 0.006 0.000 0.933 174 K CB -0.334 32.171 32.500 0.009 0.000 0.717 174 K HN 0.456 nan 8.250 nan 0.000 0.442 175 A N 1.814 124.639 122.820 0.008 0.000 1.902 175 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 175 A C 1.927 179.518 177.584 0.012 0.000 1.181 175 A CA 1.488 53.531 52.037 0.010 0.000 0.623 175 A CB -0.363 18.643 19.000 0.010 0.000 0.818 175 A HN 0.296 nan 8.150 nan 0.000 0.443 176 E N -0.371 119.835 120.200 0.010 0.000 2.077 176 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 176 E C 1.992 178.598 176.600 0.010 0.000 0.989 176 E CA 1.338 57.745 56.400 0.011 0.000 0.800 176 E CB -0.290 29.414 29.700 0.007 0.000 0.746 176 E HN 0.405 nan 8.360 nan 0.000 0.452 177 V N 1.462 121.378 119.914 0.003 0.000 2.343 177 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 177 V C 2.359 178.460 176.094 0.012 0.000 1.051 177 V CA 1.754 64.054 62.300 0.001 0.000 1.036 177 V CB -0.736 31.083 31.823 -0.006 0.000 0.654 177 V HN 0.309 nan 8.190 nan 0.000 0.451 178 A N -0.138 122.690 122.820 0.013 0.000 1.908 178 A HA -0.255 4.063 4.320 -0.002 0.000 0.218 178 A C 2.404 180.008 177.584 0.033 0.000 1.181 178 A CA 2.621 54.669 52.037 0.018 0.000 0.627 178 A CB -1.005 18.002 19.000 0.013 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.445 179 T N 0.418 114.991 114.554 0.032 0.000 2.708 179 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 179 T C 1.819 176.555 174.700 0.059 0.000 1.037 179 T CA 1.516 63.642 62.100 0.042 0.000 1.146 179 T CB -0.389 68.502 68.868 0.039 0.000 0.865 179 T HN 0.376 nan 8.240 nan 0.000 0.435 180 L N 0.340 121.596 121.223 0.055 0.000 2.046 180 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 180 L C 2.505 179.433 176.870 0.096 0.000 1.077 180 L CA 1.108 55.989 54.840 0.068 0.000 0.747 180 L CB -0.599 41.472 42.059 0.020 0.000 0.896 180 L HN 0.251 nan 8.230 nan 0.000 0.432 181 L N -0.221 121.060 121.223 0.097 0.000 2.042 181 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 181 L C 2.725 179.724 176.870 0.215 0.000 1.076 181 L CA 1.434 56.383 54.840 0.181 0.000 0.749 181 L CB -0.543 41.571 42.059 0.091 0.000 0.893 181 L HN 0.270 nan 8.230 nan 0.000 0.432 182 K N 0.196 120.668 120.400 0.121 0.000 2.057 182 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 182 K C 2.356 178.995 176.600 0.064 0.000 1.049 182 K CA 1.741 58.079 56.287 0.085 0.000 0.931 182 K CB -0.055 32.477 32.500 0.054 0.000 0.714 182 K HN 0.366 nan 8.250 nan 0.000 0.440 183 S N 0.604 116.349 115.700 0.074 0.000 2.419 183 S HA -0.110 4.359 4.470 -0.002 0.000 0.233 183 S C 1.798 176.429 174.600 0.052 0.000 1.016 183 S CA 0.856 59.095 58.200 0.065 0.000 0.974 183 S CB -0.355 62.902 63.200 0.094 0.000 0.786 183 S HN 0.343 nan 8.310 nan 0.000 0.492 184 L N 0.873 122.133 121.223 0.063 0.000 2.599 184 L HA 0.317 4.655 4.340 -0.002 0.000 0.230 184 L C 1.879 178.649 176.870 -0.167 0.000 1.141 184 L CA 0.439 55.285 54.840 0.009 0.000 0.877 184 L CB -0.391 41.736 42.059 0.113 0.000 1.009 184 L HN 0.638 nan 8.230 nan 0.000 0.447 185 G N -1.250 107.466 108.800 -0.140 0.000 2.179 185 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 185 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 185 G C 0.089 174.888 174.900 -0.168 0.000 0.990 185 G CA -0.601 44.400 45.100 -0.166 0.000 0.646 185 G HN 0.384 nan 8.290 nan 0.000 0.517 186 H N 1.306 120.441 119.070 0.108 0.000 2.846 186 H HA 0.328 4.883 4.556 -0.002 0.000 0.278 186 H C 0.969 176.292 175.328 -0.008 0.000 1.117 186 H CA 0.001 56.113 56.048 0.107 0.000 1.406 186 H CB 1.118 30.943 29.762 0.106 0.000 1.445 186 H HN 0.223 nan 8.280 nan 0.000 0.469 187 Q N 1.318 121.135 119.800 0.028 0.000 2.392 187 Q HA -0.017 4.322 4.340 -0.002 0.000 0.203 187 Q C -0.057 175.906 176.000 -0.061 0.000 0.917 187 Q CA 0.497 56.291 55.803 -0.014 0.000 0.939 187 Q CB 0.573 29.305 28.738 -0.009 0.000 1.063 187 Q HN 0.549 nan 8.270 nan 0.000 0.516 188 D N 0.219 120.534 120.400 -0.141 0.000 2.404 188 D HA 0.215 4.853 4.640 -0.002 0.000 0.267 188 D C -1.298 174.886 176.300 -0.193 0.000 1.194 188 D CA -0.364 53.540 54.000 -0.160 0.000 0.910 188 D CB 0.789 41.473 40.800 -0.195 0.000 1.090 188 D HN -0.299 nan 8.370 nan 0.000 0.511 189 V N 4.895 124.739 119.914 -0.117 0.000 2.350 189 V HA 0.424 4.543 4.120 -0.002 0.000 0.276 189 V C 0.496 176.543 176.094 -0.078 0.000 1.028 189 V CA -0.601 61.630 62.300 -0.114 0.000 0.860 189 V CB 1.253 33.045 31.823 -0.051 0.000 0.990 189 V HN 0.436 nan 8.190 nan 0.000 0.453 190 I N 3.937 124.456 120.570 -0.085 0.000 2.339 190 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 190 I C -0.220 175.958 176.117 0.103 0.000 0.994 190 I CA -0.416 60.902 61.300 0.030 0.000 1.191 190 I CB 1.663 39.726 38.000 0.106 0.000 1.343 190 I HN 0.498 nan 8.210 nan 0.000 0.458 191 D N 7.140 127.583 120.400 0.072 0.000 2.365 191 D HA 0.187 4.826 4.640 -0.002 0.000 0.237 191 D C 0.809 177.150 176.300 0.070 0.000 1.190 191 D CA -0.065 53.974 54.000 0.065 0.000 0.867 191 D CB 1.183 42.004 40.800 0.035 0.000 1.050 191 D HN 0.468 nan 8.370 nan 0.000 0.491 192 L N 2.984 124.255 121.223 0.079 0.000 2.376 192 L HA 0.165 4.504 4.340 -0.002 0.000 0.219 192 L C 1.631 178.505 176.870 0.008 0.000 1.133 192 L CA 0.626 55.487 54.840 0.035 0.000 0.816 192 L CB -0.429 41.625 42.059 -0.009 0.000 0.933 192 L HN 0.671 nan 8.230 nan 0.000 0.449 193 G N 0.009 108.816 108.800 0.012 0.000 2.250 193 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.196 193 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.196 193 G C -1.225 173.675 174.900 -0.001 0.000 1.308 193 G CA -0.178 44.923 45.100 0.003 0.000 1.207 193 G HN 0.250 nan 8.290 nan 0.000 0.505 194 D N -0.257 120.139 120.400 -0.006 0.000 2.380 194 D HA 0.430 5.069 4.640 -0.002 0.000 0.254 194 D C 1.648 177.941 176.300 -0.011 0.000 1.288 194 D CA -0.132 53.864 54.000 -0.007 0.000 1.008 194 D CB 0.331 41.126 40.800 -0.008 0.000 1.099 194 D HN 0.600 nan 8.370 nan 0.000 0.537 195 I N -0.281 120.283 120.570 -0.010 0.000 2.567 195 I HA -0.184 3.985 4.170 -0.002 0.000 0.257 195 I C 2.126 178.230 176.117 -0.022 0.000 1.184 195 I CA 1.855 63.147 61.300 -0.013 0.000 1.451 195 I CB -0.961 37.034 38.000 -0.008 0.000 1.089 195 I HN 0.684 nan 8.210 nan 0.000 0.441 196 T N -2.894 111.646 114.554 -0.023 0.000 3.007 196 T HA -0.150 4.199 4.350 -0.002 0.000 0.270 196 T C 1.793 176.469 174.700 -0.041 0.000 1.107 196 T CA 1.417 63.499 62.100 -0.030 0.000 1.118 196 T CB -1.300 67.552 68.868 -0.027 0.000 0.889 196 T HN 0.519 nan 8.240 nan 0.000 0.506 197 T N -1.031 113.498 114.554 -0.041 0.000 3.113 197 T HA 0.356 4.705 4.350 -0.002 0.000 0.263 197 T C 2.107 176.761 174.700 -0.076 0.000 1.143 197 T CA 0.579 62.643 62.100 -0.060 0.000 1.090 197 T CB -0.552 68.284 68.868 -0.052 0.000 0.922 197 T HN 0.488 nan 8.240 nan 0.000 0.521 198 A N 1.921 124.706 122.820 -0.058 0.000 2.070 198 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 198 A C 2.512 180.050 177.584 -0.076 0.000 1.159 198 A CA 0.963 52.963 52.037 -0.062 0.000 0.656 198 A CB -0.562 18.413 19.000 -0.041 0.000 0.800 198 A HN 0.587 nan 8.150 nan 0.000 0.453 199 R N -0.742 119.715 120.500 -0.072 0.000 2.082 199 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 199 R C 2.461 178.701 176.300 -0.100 0.000 1.136 199 R CA 1.449 57.505 56.100 -0.074 0.000 0.935 199 R CB -0.859 29.403 30.300 -0.062 0.000 0.842 199 R HN 0.486 nan 8.270 nan 0.000 0.430 200 G N 0.626 109.351 108.800 -0.124 0.000 2.440 200 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 200 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 200 G C 1.567 176.325 174.900 -0.236 0.000 1.154 200 G CA 0.860 45.856 45.100 -0.173 0.000 0.767 200 G HN 0.435 nan 8.290 nan 0.000 0.552 201 A N 0.560 123.235 122.820 -0.242 0.000 1.877 201 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 201 A C 1.462 178.951 177.584 -0.159 0.000 1.186 201 A CA 1.154 53.036 52.037 -0.258 0.000 0.620 201 A CB -0.280 18.619 19.000 -0.170 0.000 0.822 201 A HN 0.489 nan 8.150 nan 0.000 0.443 205 L N 1.232 122.531 121.223 0.127 0.000 2.046 205 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 205 L C -0.244 176.787 176.870 0.269 0.000 1.077 205 L CA 2.378 57.340 54.840 0.204 0.000 0.747 205 L CB -1.832 40.254 42.059 0.045 0.000 0.896 205 L HN 0.147 nan 8.230 nan 0.000 0.432 206 P HA -0.163 nan 4.420 nan 0.000 0.215 206 P C 2.152 179.577 177.300 0.209 0.000 1.157 206 P CA 1.189 64.377 63.100 0.147 0.000 0.874 206 P CB 0.087 31.833 31.700 0.077 0.000 0.790 207 V N -1.855 118.204 119.914 0.242 0.000 2.548 207 V HA -0.150 3.969 4.120 -0.002 0.000 0.249 207 V C 1.975 178.291 176.094 0.370 0.000 1.055 207 V CA 1.284 63.742 62.300 0.263 0.000 1.065 207 V CB -1.093 30.882 31.823 0.253 0.000 0.681 207 V HN 0.141 nan 8.190 nan 0.000 0.462 208 W N 0.620 122.159 121.300 0.399 0.000 2.318 208 W HA -0.240 4.419 4.660 -0.001 0.000 0.313 208 W C 2.131 178.890 176.519 0.400 0.000 1.221 208 W CA 2.573 60.209 57.345 0.485 0.000 1.266 208 W CB -0.206 29.527 29.460 0.456 0.000 1.150 208 W HN 0.260 nan 8.180 nan 0.000 0.496 209 I N 0.539 121.465 120.570 0.593 0.000 2.208 209 I HA -0.354 3.815 4.170 -0.002 0.000 0.245 209 I C 2.523 178.802 176.117 0.271 0.000 1.097 209 I CA 1.247 62.805 61.300 0.430 0.000 1.363 209 I CB -0.612 37.585 38.000 0.328 0.000 1.051 209 I HN -0.065 nan 8.210 nan 0.000 0.413 210 R N 0.595 121.201 120.500 0.176 0.000 2.115 210 R HA -0.016 4.322 4.340 -0.002 0.000 0.226 210 R C 2.220 178.492 176.300 -0.046 0.000 1.100 210 R CA 1.082 57.231 56.100 0.082 0.000 0.980 210 R CB -0.884 29.453 30.300 0.063 0.000 0.875 210 R HN 0.395 nan 8.270 nan 0.000 0.445 211 L N -1.065 120.064 121.223 -0.157 0.000 2.056 211 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 211 L C 2.376 178.899 176.870 -0.578 0.000 1.078 211 L CA 1.164 55.701 54.840 -0.505 0.000 0.749 211 L CB -0.491 41.038 42.059 -0.882 0.000 0.901 211 L HN 0.214 nan 8.230 nan 0.000 0.433 212 W N 0.954 121.917 121.300 -0.561 0.000 2.338 212 W HA -0.169 4.491 4.660 -0.001 0.000 0.304 212 W C 2.250 178.650 176.519 -0.199 0.000 1.212 212 W CA 1.828 58.968 57.345 -0.342 0.000 1.264 212 W CB -0.489 28.733 29.460 -0.396 0.000 1.142 212 W HN 0.061 nan 8.180 nan 0.000 0.512 213 G N 0.005 108.737 108.800 -0.113 0.000 2.404 213 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.215 213 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.215 213 G C 1.604 176.340 174.900 -0.274 0.000 1.174 213 G CA 1.469 46.416 45.100 -0.256 0.000 0.780 213 G HN 0.482 nan 8.290 nan 0.000 0.537 214 A N 0.457 123.144 122.820 -0.221 0.000 1.898 214 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 214 A C 2.325 179.761 177.584 -0.246 0.000 1.181 214 A CA 1.154 53.067 52.037 -0.207 0.000 0.620 214 A CB -0.325 18.563 19.000 -0.186 0.000 0.819 214 A HN 0.345 nan 8.150 nan 0.000 0.442 215 L N -1.448 119.578 121.223 -0.328 0.000 2.509 215 L HA 0.202 4.541 4.340 -0.002 0.000 0.222 215 L C 1.686 178.395 176.870 -0.269 0.000 1.123 215 L CA 0.477 55.136 54.840 -0.301 0.000 0.856 215 L CB -0.323 41.500 42.059 -0.393 0.000 0.985 215 L HN 0.566 nan 8.230 nan 0.000 0.456 216 G N 0.725 109.310 108.800 -0.359 0.000 2.179 216 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.257 216 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.257 216 G C 0.269 174.964 174.900 -0.342 0.000 1.010 216 G CA 0.649 45.520 45.100 -0.382 0.000 0.736 216 G HN 0.383 nan 8.290 nan 0.000 0.513 217 T N -2.632 111.739 114.554 -0.306 0.000 2.886 217 T HA 0.684 5.033 4.350 -0.002 0.000 0.330 217 T C 0.763 175.596 174.700 0.223 0.000 1.488 217 T CA 0.700 62.766 62.100 -0.056 0.000 1.054 217 T CB 1.057 69.941 68.868 0.027 0.000 1.348 217 T HN 1.386 nan 8.240 nan 0.000 0.489 218 A N 2.621 125.681 122.820 0.401 0.000 2.275 218 A HA 0.283 4.602 4.320 -0.002 0.000 0.212 218 A C 1.039 178.708 177.584 0.142 0.000 1.201 218 A CA 0.196 52.489 52.037 0.427 0.000 0.843 218 A CB -0.552 18.766 19.000 0.530 0.000 0.873 218 A HN 0.657 nan 8.150 nan 0.000 0.492 219 N N 0.869 119.672 118.700 0.172 0.000 3.178 219 N HA 0.377 5.115 4.740 -0.002 0.000 0.300 219 N C -0.748 174.848 175.510 0.143 0.000 1.242 219 N CA -0.184 52.922 53.050 0.093 0.000 1.192 219 N CB -0.684 37.853 38.487 0.083 0.000 1.463 219 N HN 0.402 nan 8.380 nan 0.000 0.539 220 F N -1.197 118.756 119.950 0.005 0.000 2.662 220 F HA 0.661 5.186 4.527 -0.002 0.000 0.312 220 F C -1.039 174.741 175.800 -0.033 0.000 1.113 220 F CA -1.210 56.758 58.000 -0.053 0.000 0.951 220 F CB 1.235 40.148 39.000 -0.146 0.000 1.344 220 F HN -0.133 nan 8.300 nan 0.000 0.462 221 N N -0.012 118.746 118.700 0.098 0.000 2.708 221 N HA 0.453 5.192 4.740 -0.002 0.000 0.257 221 N C -1.992 173.579 175.510 0.102 0.000 1.373 221 N CA -0.771 52.286 53.050 0.012 0.000 0.843 221 N CB 2.140 40.665 38.487 0.064 0.000 1.503 221 N HN 0.567 nan 8.380 nan 0.000 0.504 222 F N 1.020 121.172 119.950 0.336 0.000 2.427 222 F HA 0.367 4.893 4.527 -0.002 0.000 0.352 222 F C 0.857 176.796 175.800 0.233 0.000 1.100 222 F CA -0.210 57.977 58.000 0.312 0.000 1.191 222 F CB 0.740 39.967 39.000 0.378 0.000 1.128 222 F HN 0.184 nan 8.300 nan 0.000 0.533 223 K N 3.655 124.276 120.400 0.368 0.000 2.397 223 K HA 0.497 4.816 4.320 -0.002 0.000 0.253 223 K C -1.479 175.247 176.600 0.210 0.000 0.932 223 K CA -0.460 55.960 56.287 0.222 0.000 0.795 223 K CB 0.819 33.415 32.500 0.161 0.000 1.159 223 K HN 0.403 nan 8.250 nan 0.000 0.424 224 I N 3.958 124.622 120.570 0.158 0.000 2.291 224 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 224 I C 0.070 176.243 176.117 0.093 0.000 1.064 224 I CA -0.685 60.705 61.300 0.150 0.000 1.269 224 I CB 0.262 38.366 38.000 0.174 0.000 1.418 224 I HN 0.719 nan 8.210 nan 0.000 0.485 225 A N 9.017 131.890 122.820 0.089 0.000 2.354 225 A HA 0.685 5.004 4.320 -0.002 0.000 0.281 225 A C 0.497 178.113 177.584 0.053 0.000 1.174 225 A CA -0.360 51.716 52.037 0.064 0.000 0.828 225 A CB 0.459 19.497 19.000 0.064 0.000 1.099 225 A HN 0.758 nan 8.150 nan 0.000 0.516 226 R N 0.000 120.524 120.500 0.041 0.000 2.786 226 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 226 R CA 0.000 56.120 56.100 0.033 0.000 0.921 226 R CB 0.000 30.321 30.300 0.035 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535