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 1lj7_1_D DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQX XXXXXXXXSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 2 T N 0.902 115.463 114.554 0.012 0.000 2.912 2 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 2 T C -0.805 173.866 174.700 -0.049 0.000 1.030 2 T CA -0.523 61.577 62.100 -0.001 0.000 1.020 2 T CB 1.661 70.563 68.868 0.056 0.000 1.056 2 T HN 0.352 nan 8.240 nan 0.000 0.480 3 D N 2.228 122.590 120.400 -0.064 0.000 2.456 3 D HA 0.194 4.834 4.640 -0.000 0.000 0.219 3 D C 0.620 176.819 176.300 -0.168 0.000 1.126 3 D CA -0.575 53.370 54.000 -0.091 0.000 0.890 3 D CB 0.539 41.313 40.800 -0.043 0.000 1.025 3 D HN 0.211 nan 8.370 nan 0.000 0.511 4 M N 1.228 120.603 119.600 -0.375 0.000 2.682 4 M HA 0.038 4.518 4.480 -0.000 0.000 0.235 4 M C 0.631 176.813 176.300 -0.196 0.000 1.114 4 M CA 0.114 55.081 55.300 -0.554 0.000 1.053 4 M CB -1.133 30.587 32.600 -1.467 0.000 1.599 4 M HN 0.158 nan 8.290 nan 0.000 0.520 5 S N 1.097 116.784 115.700 -0.021 0.000 2.626 5 S HA -0.005 4.465 4.470 -0.000 0.000 0.303 5 S C 1.098 175.763 174.600 0.108 0.000 1.256 5 S CA 0.464 58.758 58.200 0.156 0.000 1.069 5 S CB 0.054 63.305 63.200 0.085 0.000 0.807 5 S HN 0.507 nan 8.310 nan 0.000 0.500 6 R N 0.454 121.046 120.500 0.153 0.000 3.951 6 R HA -0.145 4.195 4.340 -0.000 0.000 0.352 6 R C -0.662 175.628 176.300 -0.016 0.000 1.178 6 R CA 1.478 57.599 56.100 0.035 0.000 0.949 6 R CB -1.300 28.995 30.300 -0.008 0.000 1.452 6 R HN 0.625 nan 8.270 nan 0.000 0.540 7 K N -0.929 119.504 120.400 0.057 0.000 2.433 7 K HA 0.875 5.195 4.320 -0.000 0.000 0.252 7 K C -1.036 175.589 176.600 0.042 0.000 1.015 7 K CA -0.516 55.750 56.287 -0.036 0.000 0.860 7 K CB 2.422 34.858 32.500 -0.107 0.000 1.359 7 K HN 0.059 nan 8.250 nan 0.000 0.452 8 A N 0.939 123.707 122.820 -0.086 0.000 2.574 8 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 8 A C -1.639 175.884 177.584 -0.103 0.000 1.062 8 A CA -0.780 51.252 52.037 -0.007 0.000 0.686 8 A CB 0.588 19.577 19.000 -0.018 0.000 1.285 8 A HN 0.471 nan 8.150 nan 0.000 0.403 9 F N 0.709 120.765 119.950 0.176 0.000 2.443 9 F HA 0.482 5.009 4.527 -0.000 0.000 0.353 9 F C 0.692 176.406 175.800 -0.143 0.000 1.101 9 F CA -0.068 57.893 58.000 -0.065 0.000 1.226 9 F CB 1.701 40.642 39.000 -0.099 0.000 1.140 9 F HN 0.408 nan 8.300 nan 0.000 0.557 10 V N 5.178 125.038 119.914 -0.090 0.000 2.531 10 V HA 0.544 4.664 4.120 -0.000 0.000 0.301 10 V C -1.393 174.580 176.094 -0.203 0.000 1.034 10 V CA -0.797 61.478 62.300 -0.042 0.000 0.865 10 V CB 1.130 33.010 31.823 0.094 0.000 0.995 10 V HN 0.521 nan 8.190 nan 0.000 0.424 11 F N 7.956 128.021 119.950 0.190 0.000 2.300 11 F HA 0.511 5.038 4.527 -0.000 0.000 0.364 11 F C -1.541 174.333 175.800 0.123 0.000 1.090 11 F CA -2.154 55.928 58.000 0.137 0.000 1.200 11 F CB 1.204 40.259 39.000 0.092 0.000 1.493 11 F HN 0.388 nan 8.300 nan 0.000 0.518 12 P HA -0.169 nan 4.420 nan 0.000 0.214 12 P C -0.289 177.102 177.300 0.151 0.000 1.163 12 P CA 1.690 64.906 63.100 0.193 0.000 0.889 12 P CB 0.162 31.999 31.700 0.229 0.000 0.790 13 K N -1.108 119.390 120.400 0.163 0.000 2.443 13 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 13 K C -0.625 176.043 176.600 0.113 0.000 0.972 13 K CA -0.999 55.358 56.287 0.117 0.000 0.833 13 K CB 1.595 34.154 32.500 0.099 0.000 1.317 13 K HN -0.253 nan 8.250 nan 0.000 0.441 14 E N 1.372 121.621 120.200 0.082 0.000 2.493 14 E HA -0.015 4.335 4.350 -0.000 0.000 0.255 14 E C -0.767 175.876 176.600 0.072 0.000 0.999 14 E CA 0.280 56.721 56.400 0.070 0.000 0.934 14 E CB 0.501 30.236 29.700 0.058 0.000 0.940 14 E HN 0.627 nan 8.360 nan 0.000 0.473 15 S N 2.680 118.423 115.700 0.071 0.000 2.697 15 S HA 0.338 4.808 4.470 -0.000 0.000 0.289 15 S C -0.169 174.469 174.600 0.062 0.000 1.149 15 S CA -0.878 57.364 58.200 0.071 0.000 0.850 15 S CB 1.785 65.038 63.200 0.088 0.000 1.151 15 S HN 0.451 nan 8.310 nan 0.000 0.491 16 D N -0.512 119.926 120.400 0.063 0.000 2.469 16 D HA 0.238 4.878 4.640 -0.000 0.000 0.213 16 D C 1.135 177.482 176.300 0.079 0.000 1.135 16 D CA 0.910 54.945 54.000 0.058 0.000 0.834 16 D CB 0.651 41.477 40.800 0.045 0.000 1.009 16 D HN 0.728 nan 8.370 nan 0.000 0.507 17 T N -3.600 111.016 114.554 0.103 0.000 2.993 17 T HA 0.204 4.554 4.350 -0.000 0.000 0.260 17 T C 0.676 175.498 174.700 0.204 0.000 0.939 17 T CA -0.294 61.897 62.100 0.151 0.000 0.886 17 T CB 0.201 69.126 68.868 0.095 0.000 1.209 17 T HN -0.177 nan 8.240 nan 0.000 0.518 18 S N 2.732 118.521 115.700 0.148 0.000 2.505 18 S HA 0.611 5.081 4.470 -0.000 0.000 0.276 18 S C -0.749 173.997 174.600 0.242 0.000 1.274 18 S CA -0.689 57.586 58.200 0.125 0.000 1.053 18 S CB -0.234 63.065 63.200 0.165 0.000 0.919 18 S HN 0.699 nan 8.310 nan 0.000 0.490 19 Y N -1.016 119.366 120.300 0.136 0.000 2.774 19 Y HA 0.656 5.206 4.550 -0.000 0.000 0.346 19 Y C -1.872 174.087 175.900 0.099 0.000 1.222 19 Y CA -1.484 56.686 58.100 0.118 0.000 1.088 19 Y CB 0.409 38.868 38.460 -0.003 0.000 1.354 19 Y HN 0.302 nan 8.280 nan 0.000 0.455 20 V N 1.888 121.948 119.914 0.243 0.000 2.680 20 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 20 V C -0.644 175.565 176.094 0.192 0.000 1.052 20 V CA -0.474 61.824 62.300 -0.005 0.000 0.908 20 V CB 1.739 33.331 31.823 -0.385 0.000 1.001 20 V HN 0.845 nan 8.190 nan 0.000 0.431 21 S N 4.845 120.648 115.700 0.171 0.000 2.474 21 S HA 0.696 5.166 4.470 -0.000 0.000 0.321 21 S C -0.996 173.702 174.600 0.164 0.000 1.080 21 S CA -0.534 57.780 58.200 0.189 0.000 1.106 21 S CB 0.528 63.863 63.200 0.224 0.000 0.984 21 S HN 0.418 nan 8.310 nan 0.000 0.464 22 L N 4.544 125.859 121.223 0.153 0.000 2.334 22 L HA 0.558 4.898 4.340 -0.000 0.000 0.277 22 L C 0.213 177.159 176.870 0.127 0.000 1.075 22 L CA 0.058 55.014 54.840 0.194 0.000 0.804 22 L CB 1.081 43.294 42.059 0.257 0.000 1.174 22 L HN 0.655 nan 8.230 nan 0.000 0.438 23 K N 2.088 122.564 120.400 0.127 0.000 2.367 23 K HA 0.714 5.034 4.320 -0.000 0.000 0.263 23 K C -0.719 175.935 176.600 0.090 0.000 1.000 23 K CA -0.368 55.966 56.287 0.078 0.000 0.891 23 K CB 1.558 34.092 32.500 0.057 0.000 1.117 23 K HN 0.722 nan 8.250 nan 0.000 0.443 24 A N 3.989 126.858 122.820 0.081 0.000 2.274 24 A HA 0.401 4.721 4.320 -0.000 0.000 0.309 24 A C -2.030 175.602 177.584 0.079 0.000 1.226 24 A CA -1.433 50.665 52.037 0.102 0.000 0.853 24 A CB 0.142 19.227 19.000 0.143 0.000 1.146 24 A HN 0.530 nan 8.150 nan 0.000 0.518 25 P HA 0.149 nan 4.420 nan 0.000 0.225 25 P C -0.605 176.742 177.300 0.078 0.000 1.768 25 P CA -0.184 62.956 63.100 0.067 0.000 0.943 25 P CB -0.250 31.487 31.700 0.063 0.000 1.936 26 L N 2.082 123.355 121.223 0.085 0.000 2.397 26 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 26 L C 1.588 178.506 176.870 0.080 0.000 1.148 26 L CA 0.944 55.844 54.840 0.100 0.000 0.825 26 L CB 0.797 42.931 42.059 0.125 0.000 1.117 26 L HN 0.223 nan 8.230 nan 0.000 0.456 27 T N -1.115 113.490 114.554 0.085 0.000 3.051 27 T HA 0.279 4.629 4.350 -0.000 0.000 0.254 27 T C 0.543 175.287 174.700 0.074 0.000 0.916 27 T CA -0.313 61.828 62.100 0.069 0.000 0.894 27 T CB 0.356 69.260 68.868 0.061 0.000 1.251 27 T HN 0.314 nan 8.240 nan 0.000 0.517 28 K N 2.773 123.229 120.400 0.092 0.000 2.259 28 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 28 K C -2.954 173.717 176.600 0.117 0.000 0.936 28 K CA -2.294 54.050 56.287 0.095 0.000 0.810 28 K CB 1.982 34.541 32.500 0.098 0.000 1.143 28 K HN 0.165 nan 8.250 nan 0.000 0.427 29 P HA 0.098 nan 4.420 nan 0.000 0.271 29 P C -0.456 176.948 177.300 0.173 0.000 1.216 29 P CA -0.617 62.560 63.100 0.128 0.000 0.776 29 P CB 0.476 32.231 31.700 0.092 0.000 0.881 30 L N 3.823 125.174 121.223 0.214 0.000 2.367 30 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 30 L C 1.599 178.718 176.870 0.416 0.000 1.129 30 L CA 0.733 55.755 54.840 0.304 0.000 0.839 30 L CB -0.148 42.089 42.059 0.296 0.000 1.133 30 L HN 0.386 nan 8.230 nan 0.000 0.453 31 K N 2.169 122.792 120.400 0.371 0.000 2.402 31 K HA 0.556 4.876 4.320 -0.000 0.000 0.204 31 K C -0.440 176.231 176.600 0.117 0.000 1.056 31 K CA 0.109 56.570 56.287 0.289 0.000 1.069 31 K CB 1.101 33.692 32.500 0.151 0.000 0.888 31 K HN 0.672 nan 8.250 nan 0.000 0.546 32 A N 0.960 123.987 122.820 0.344 0.000 2.571 32 A HA 0.549 4.869 4.320 -0.000 0.000 0.296 32 A C -1.659 176.243 177.584 0.529 0.000 1.005 32 A CA -0.944 51.224 52.037 0.218 0.000 0.682 32 A CB 0.491 19.501 19.000 0.017 0.000 1.292 32 A HN 0.156 nan 8.150 nan 0.000 0.420 33 F N -1.403 118.729 119.950 0.303 0.000 2.773 33 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 33 F C -0.817 175.063 175.800 0.132 0.000 1.160 33 F CA -0.469 57.670 58.000 0.231 0.000 0.920 33 F CB 1.357 40.518 39.000 0.267 0.000 1.323 33 F HN 0.659 nan 8.300 nan 0.000 0.457 34 T N 2.001 116.714 114.554 0.265 0.000 3.109 34 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 34 T C -1.796 173.057 174.700 0.256 0.000 1.011 34 T CA -0.708 61.411 62.100 0.031 0.000 1.026 34 T CB 1.390 70.075 68.868 -0.304 0.000 1.047 34 T HN 1.071 nan 8.240 nan 0.000 0.448 35 V N 2.651 122.635 119.914 0.116 0.000 2.588 35 V HA 0.800 4.920 4.120 -0.000 0.000 0.304 35 V C -1.052 174.939 176.094 -0.172 0.000 1.042 35 V CA -0.345 61.955 62.300 -0.001 0.000 0.877 35 V CB 0.934 32.624 31.823 -0.223 0.000 0.996 35 V HN 1.150 nan 8.190 nan 0.000 0.425 36 c N 6.603 125.119 118.600 -0.141 0.000 2.707 36 c HA 0.974 5.544 4.570 -0.000 0.000 0.313 36 c C -0.494 173.401 174.090 -0.324 0.000 1.209 36 c CA -0.741 55.407 56.329 -0.301 0.000 1.635 36 c CB 0.895 43.297 42.510 -0.179 0.000 2.206 36 c HN 1.162 nan 8.230 nan 0.000 0.485 37 L N 0.039 120.973 121.223 -0.483 0.000 2.940 37 L HA 0.648 4.988 4.340 -0.000 0.000 0.270 37 L C -1.243 175.369 176.870 -0.429 0.000 1.030 37 L CA -0.523 54.114 54.840 -0.337 0.000 0.928 37 L CB 1.210 43.161 42.059 -0.180 0.000 1.506 37 L HN 0.701 nan 8.230 nan 0.000 0.405 38 H N 0.357 119.226 119.070 -0.335 0.000 2.495 38 H HA 0.841 5.397 4.556 -0.000 0.000 0.348 38 H C -1.544 173.469 175.328 -0.524 0.000 1.113 38 H CA -0.088 55.562 56.048 -0.664 0.000 1.195 38 H CB 1.842 30.853 29.762 -1.251 0.000 1.521 38 H HN 0.710 nan 8.280 nan 0.000 0.509 39 F N 2.451 122.152 119.950 -0.416 0.000 2.628 39 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 39 F C -2.503 173.317 175.800 0.033 0.000 1.108 39 F CA -1.121 56.810 58.000 -0.114 0.000 0.971 39 F CB 1.124 40.120 39.000 -0.006 0.000 1.279 39 F HN 0.404 nan 8.300 nan 0.000 0.441 40 Y N 2.809 123.180 120.300 0.119 0.000 2.346 40 Y HA 0.703 5.253 4.550 -0.000 0.000 0.332 40 Y C -1.078 174.912 175.900 0.150 0.000 0.985 40 Y CA -0.959 57.179 58.100 0.065 0.000 1.112 40 Y CB 1.616 40.218 38.460 0.237 0.000 1.170 40 Y HN 1.102 nan 8.280 nan 0.000 0.447 41 T N 3.234 117.778 114.554 -0.016 0.000 2.816 41 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 41 T C -0.324 174.265 174.700 -0.185 0.000 1.230 41 T CA -0.410 61.572 62.100 -0.197 0.000 1.007 41 T CB 1.868 70.593 68.868 -0.239 0.000 1.289 41 T HN 0.752 nan 8.240 nan 0.000 0.508 42 E N 0.725 120.828 120.200 -0.163 0.000 2.498 42 E HA 0.202 4.552 4.350 -0.000 0.000 0.203 42 E C 1.290 177.893 176.600 0.005 0.000 1.013 42 E CA -0.047 56.312 56.400 -0.069 0.000 0.927 42 E CB 0.212 29.872 29.700 -0.068 0.000 1.012 42 E HN 0.381 nan 8.360 nan 0.000 0.482 43 L N 0.521 121.746 121.223 0.004 0.000 2.017 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 43 L C 2.035 179.074 176.870 0.282 0.000 1.073 43 L CA 1.448 56.378 54.840 0.150 0.000 0.745 43 L CB -1.141 41.039 42.059 0.201 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.062 115.944 115.700 0.304 0.000 2.615 44 S HA -0.372 4.098 4.470 -0.000 0.000 0.330 44 S C 1.936 176.798 174.600 0.435 0.000 1.300 44 S CA 2.431 60.752 58.200 0.201 0.000 1.166 44 S CB -0.979 62.128 63.200 -0.156 0.000 1.246 44 S HN 0.695 nan 8.310 nan 0.000 0.442 45 S N 0.306 116.155 115.700 0.249 0.000 2.453 45 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 45 S C 1.897 176.602 174.600 0.176 0.000 1.005 45 S CA 1.331 59.657 58.200 0.210 0.000 0.949 45 S CB -0.528 62.754 63.200 0.137 0.000 0.774 45 S HN 0.859 nan 8.310 nan 0.000 0.510 46 T N 0.904 115.565 114.554 0.179 0.000 3.082 46 T HA 0.222 4.572 4.350 -0.000 0.000 0.235 46 T C 0.827 175.613 174.700 0.144 0.000 0.991 46 T CA -0.113 62.069 62.100 0.137 0.000 1.220 46 T CB -0.127 68.808 68.868 0.113 0.000 0.909 46 T HN 0.625 nan 8.240 nan 0.000 0.424 47 R N 0.102 120.715 120.500 0.188 0.000 3.045 47 R HA 0.764 5.104 4.340 -0.000 0.000 0.245 47 R C 0.082 176.498 176.300 0.195 0.000 1.333 47 R CA -0.903 55.295 56.100 0.163 0.000 1.036 47 R CB 0.701 31.086 30.300 0.142 0.000 1.340 47 R HN 0.286 nan 8.270 nan 0.000 0.488 48 G N -0.666 108.198 108.800 0.106 0.000 2.491 48 G HA2 0.629 4.589 3.960 -0.000 0.000 0.327 48 G HA3 0.629 4.589 3.960 -0.000 0.000 0.327 48 G C -1.498 173.313 174.900 -0.148 0.000 1.189 48 G CA -0.698 44.353 45.100 -0.082 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.190 117.816 120.300 -0.489 0.000 2.677 49 Y HA 0.714 5.264 4.550 -0.000 0.000 0.334 49 Y C -0.391 174.958 175.900 -0.919 0.000 1.196 49 Y CA -1.679 56.119 58.100 -0.503 0.000 1.059 49 Y CB 1.063 39.390 38.460 -0.223 0.000 1.315 49 Y HN 0.650 nan 8.280 nan 0.000 0.455 50 S N 0.942 116.541 115.700 -0.169 0.000 2.480 50 S HA 0.585 5.055 4.470 -0.000 0.000 0.286 50 S C 0.053 174.675 174.600 0.037 0.000 1.180 50 S CA -0.562 57.620 58.200 -0.029 0.000 1.075 50 S CB 0.211 63.501 63.200 0.151 0.000 0.996 50 S HN 0.724 nan 8.310 nan 0.000 0.487 51 I N 2.895 123.513 120.570 0.080 0.000 2.681 51 I HA 0.319 4.489 4.170 -0.000 0.000 0.247 51 I C -0.040 176.202 176.117 0.210 0.000 1.091 51 I CA 0.289 61.614 61.300 0.042 0.000 1.442 51 I CB 0.141 38.106 38.000 -0.058 0.000 1.219 51 I HN 0.583 nan 8.210 nan 0.000 0.451 52 F N 1.059 121.071 119.950 0.103 0.000 2.536 52 F HA 0.500 5.027 4.527 -0.000 0.000 0.322 52 F C -0.282 175.613 175.800 0.158 0.000 1.144 52 F CA -0.798 57.284 58.000 0.138 0.000 0.924 52 F CB 1.654 40.752 39.000 0.163 0.000 1.181 52 F HN -0.291 nan 8.300 nan 0.000 0.438 53 S N 6.198 121.670 115.700 -0.379 0.000 2.552 53 S HA 0.493 4.963 4.470 -0.000 0.000 0.314 53 S C -1.955 172.383 174.600 -0.437 0.000 1.099 53 S CA -0.316 57.719 58.200 -0.276 0.000 1.070 53 S CB 0.568 63.684 63.200 -0.139 0.000 0.998 53 S HN 0.608 nan 8.310 nan 0.000 0.474 54 Y N 4.246 124.303 120.300 -0.405 0.000 2.363 54 Y HA 0.665 5.215 4.550 -0.000 0.000 0.325 54 Y C -0.502 175.286 175.900 -0.186 0.000 0.984 54 Y CA -0.530 57.379 58.100 -0.318 0.000 1.248 54 Y CB 0.976 39.288 38.460 -0.247 0.000 1.116 54 Y HN 0.865 nan 8.280 nan 0.000 0.470 55 A N 4.064 126.776 122.820 -0.181 0.000 2.365 55 A HA 0.873 5.193 4.320 -0.000 0.000 0.318 55 A C -0.649 176.850 177.584 -0.142 0.000 1.091 55 A CA -0.557 51.421 52.037 -0.099 0.000 0.763 55 A CB 1.146 20.079 19.000 -0.112 0.000 1.248 55 A HN 0.629 nan 8.150 nan 0.000 0.442 56 T N 0.532 115.060 114.554 -0.044 0.000 2.940 56 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 56 T C 1.162 175.842 174.700 -0.034 0.000 1.045 56 T CA -0.763 61.316 62.100 -0.037 0.000 1.018 56 T CB 1.639 70.526 68.868 0.033 0.000 1.151 56 T HN 0.629 nan 8.240 nan 0.000 0.529 57 K N 0.389 120.771 120.400 -0.030 0.000 2.020 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 57 K C 2.493 179.083 176.600 -0.016 0.000 1.050 57 K CA 1.728 57.999 56.287 -0.027 0.000 0.929 57 K CB -0.119 32.368 32.500 -0.021 0.000 0.714 57 K HN 0.523 nan 8.250 nan 0.000 0.443 58 R N 0.606 121.105 120.500 -0.003 0.000 2.115 58 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 58 R C 0.374 176.681 176.300 0.012 0.000 1.111 58 R CA 1.299 57.404 56.100 0.007 0.000 0.976 58 R CB 0.116 30.426 30.300 0.016 0.000 0.870 58 R HN -0.040 nan 8.270 nan 0.000 0.445 59 Q N 0.565 120.374 119.800 0.015 0.000 2.483 59 Q HA 0.121 4.461 4.340 -0.000 0.000 0.245 59 Q C -1.238 174.756 176.000 -0.011 0.000 0.902 59 Q CA -0.284 55.523 55.803 0.007 0.000 0.767 59 Q CB 1.653 30.415 28.738 0.039 0.000 1.341 59 Q HN 0.414 nan 8.270 nan 0.000 0.453 60 D N 1.680 122.058 120.400 -0.036 0.000 2.351 60 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 60 D C -0.021 176.246 176.300 -0.055 0.000 0.968 60 D CA 0.913 54.881 54.000 -0.053 0.000 0.899 60 D CB 0.092 40.854 40.800 -0.064 0.000 0.907 60 D HN 0.555 nan 8.370 nan 0.000 0.514 61 N N -0.272 118.393 118.700 -0.057 0.000 2.541 61 N HA 0.064 4.804 4.740 -0.000 0.000 0.297 61 N C 0.358 175.815 175.510 -0.087 0.000 1.503 61 N CA -0.177 52.827 53.050 -0.075 0.000 0.919 61 N CB 0.628 39.049 38.487 -0.111 0.000 1.305 61 N HN -0.029 nan 8.380 nan 0.000 0.501 62 E N 1.183 121.369 120.200 -0.024 0.000 2.070 62 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 62 E C 0.198 176.687 176.600 -0.185 0.000 1.004 62 E CA 1.234 57.612 56.400 -0.037 0.000 0.805 62 E CB 0.190 29.981 29.700 0.153 0.000 0.744 62 E HN 0.507 nan 8.360 nan 0.000 0.451 63 I N -0.895 119.602 120.570 -0.121 0.000 2.611 63 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 63 I C -2.116 174.028 176.117 0.046 0.000 1.184 63 I CA -0.881 60.321 61.300 -0.164 0.000 1.054 63 I CB 1.739 39.509 38.000 -0.384 0.000 1.257 63 I HN 0.007 nan 8.210 nan 0.000 0.435 64 L N 7.795 129.049 121.223 0.052 0.000 2.476 64 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 64 L C -1.764 175.313 176.870 0.344 0.000 0.965 64 L CA -0.409 54.547 54.840 0.194 0.000 0.845 64 L CB 1.679 43.788 42.059 0.084 0.000 1.259 64 L HN 0.657 nan 8.230 nan 0.000 0.403 65 I N 5.412 126.284 120.570 0.504 0.000 2.297 65 I HA 0.350 4.519 4.170 -0.000 0.000 0.291 65 I C -0.813 175.586 176.117 0.470 0.000 1.033 65 I CA -0.047 61.587 61.300 0.555 0.000 1.253 65 I CB 0.910 39.213 38.000 0.506 0.000 1.396 65 I HN 0.501 nan 8.210 nan 0.000 0.476 66 F N 6.741 126.861 119.950 0.284 0.000 2.593 66 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 66 F C -1.363 174.576 175.800 0.232 0.000 1.060 66 F CA -0.723 57.390 58.000 0.187 0.000 0.940 66 F CB 2.413 41.458 39.000 0.075 0.000 1.268 66 F HN 0.399 nan 8.300 nan 0.000 0.475 67 W N 5.220 126.201 121.300 -0.530 0.000 2.391 67 W HA 0.438 5.098 4.660 -0.000 0.000 0.312 67 W C -1.362 174.902 176.519 -0.426 0.000 1.003 67 W CA -0.927 56.137 57.345 -0.468 0.000 1.375 67 W CB 1.528 30.446 29.460 -0.904 0.000 1.253 67 W HN 0.616 nan 8.180 nan 0.000 0.416 68 S N 5.323 120.718 115.700 -0.508 0.000 2.430 68 S HA 0.185 4.655 4.470 -0.000 0.000 0.289 68 S C 0.196 174.310 174.600 -0.810 0.000 1.143 68 S CA -0.523 57.459 58.200 -0.365 0.000 1.067 68 S CB 1.582 64.685 63.200 -0.162 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.924 122.014 120.400 -0.516 0.000 2.580 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.278 69 K C -0.031 176.390 176.600 -0.297 0.000 0.960 69 K CA 1.022 57.121 56.287 -0.313 0.000 0.988 69 K CB -0.125 32.351 32.500 -0.039 0.000 0.887 69 K HN 0.856 nan 8.250 nan 0.000 0.509 70 D N 1.010 121.304 120.400 -0.177 0.000 3.059 70 D HA -0.246 4.394 4.640 -0.000 0.000 0.222 70 D C 0.712 176.889 176.300 -0.205 0.000 1.185 70 D CA 1.616 55.539 54.000 -0.128 0.000 0.904 70 D CB -0.670 40.087 40.800 -0.072 0.000 1.122 70 D HN 0.575 nan 8.370 nan 0.000 0.410 71 I N -2.602 117.738 120.570 -0.384 0.000 3.746 71 I HA 0.424 4.594 4.170 -0.000 0.000 0.262 71 I C 1.518 177.381 176.117 -0.423 0.000 1.153 71 I CA 0.499 61.593 61.300 -0.343 0.000 1.395 71 I CB 0.582 38.394 38.000 -0.314 0.000 1.589 71 I HN 0.189 nan 8.210 nan 0.000 0.441 72 G N -0.058 108.258 108.800 -0.806 0.000 2.334 72 G HA2 0.057 4.017 3.960 -0.000 0.000 0.249 72 G HA3 0.057 4.017 3.960 -0.000 0.000 0.249 72 G C -1.858 172.631 174.900 -0.686 0.000 1.327 72 G CA -0.797 43.860 45.100 -0.738 0.000 0.979 72 G HN -0.089 nan 8.290 nan 0.000 0.471 73 Y N 0.766 121.080 120.300 0.024 0.000 2.304 73 Y HA 0.644 5.194 4.550 -0.000 0.000 0.328 73 Y C 0.917 176.834 175.900 0.028 0.000 1.123 73 Y CA 0.038 58.229 58.100 0.152 0.000 1.218 73 Y CB 1.994 40.560 38.460 0.176 0.000 1.207 73 Y HN 0.549 nan 8.280 nan 0.000 0.495 74 S N 5.180 121.060 115.700 0.300 0.000 2.667 74 S HA 0.395 4.865 4.470 -0.000 0.000 0.304 74 S C -1.355 173.431 174.600 0.310 0.000 1.135 74 S CA -0.564 57.747 58.200 0.185 0.000 1.125 74 S CB -0.362 62.904 63.200 0.111 0.000 0.996 74 S HN 0.431 nan 8.310 nan 0.000 0.474 75 F N 5.126 125.139 119.950 0.106 0.000 2.410 75 F HA 0.642 5.169 4.527 -0.000 0.000 0.349 75 F C 0.139 175.984 175.800 0.076 0.000 1.117 75 F CA -0.292 57.823 58.000 0.192 0.000 1.104 75 F CB 1.567 40.752 39.000 0.309 0.000 1.122 75 F HN 0.519 nan 8.300 nan 0.000 0.483 76 T N 6.608 120.887 114.554 -0.459 0.000 2.937 76 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 76 T C -1.964 172.376 174.700 -0.600 0.000 0.991 76 T CA -0.654 61.156 62.100 -0.484 0.000 0.990 76 T CB 0.844 69.556 68.868 -0.259 0.000 0.991 76 T HN 0.728 nan 8.240 nan 0.000 0.440 77 V N 4.803 124.323 119.914 -0.658 0.000 2.409 77 V HA 0.761 4.881 4.120 -0.000 0.000 0.291 77 V C 0.855 176.586 176.094 -0.604 0.000 1.020 77 V CA 0.833 62.753 62.300 -0.632 0.000 0.848 77 V CB 0.536 31.885 31.823 -0.791 0.000 0.990 77 V HN 1.760 nan 8.190 nan 0.000 0.430 78 G N 4.440 112.946 108.800 -0.490 0.000 2.246 78 G HA2 0.085 4.045 3.960 -0.000 0.000 0.273 78 G HA3 0.085 4.045 3.960 -0.000 0.000 0.273 78 G C 1.443 176.152 174.900 -0.318 0.000 1.055 78 G CA 0.960 45.779 45.100 -0.469 0.000 0.851 78 G HN 2.563 nan 8.290 nan 0.000 0.500 79 G N -1.240 107.415 108.800 -0.241 0.000 2.498 79 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.229 79 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.229 79 G C 0.923 175.702 174.900 -0.201 0.000 1.156 79 G CA 0.996 45.986 45.100 -0.184 0.000 0.680 79 G HN 2.009 nan 8.290 nan 0.000 0.512 80 S N 1.766 117.326 115.700 -0.235 0.000 2.498 80 S HA 0.445 4.915 4.470 -0.000 0.000 0.281 80 S C 0.225 174.687 174.600 -0.230 0.000 1.265 80 S CA 0.534 58.610 58.200 -0.206 0.000 1.071 80 S CB 0.769 63.849 63.200 -0.199 0.000 0.894 80 S HN 0.626 nan 8.310 nan 0.000 0.491 81 E N 4.346 124.431 120.200 -0.191 0.000 2.202 81 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 81 E C -0.935 175.564 176.600 -0.169 0.000 0.951 81 E CA -0.679 55.607 56.400 -0.191 0.000 0.813 81 E CB 1.128 30.722 29.700 -0.177 0.000 1.151 81 E HN 0.637 nan 8.360 nan 0.000 0.398 82 I N 3.251 123.720 120.570 -0.168 0.000 2.828 82 I HA 0.341 4.511 4.170 -0.000 0.000 0.302 82 I C -1.826 174.123 176.117 -0.281 0.000 1.101 82 I CA -1.151 60.017 61.300 -0.220 0.000 1.031 82 I CB 1.735 39.604 38.000 -0.219 0.000 1.231 82 I HN 0.501 nan 8.210 nan 0.000 0.427 83 L N 6.066 127.064 121.223 -0.375 0.000 2.362 83 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 83 L C -1.275 175.312 176.870 -0.472 0.000 0.998 83 L CA -0.051 54.586 54.840 -0.337 0.000 0.820 83 L CB 1.467 43.400 42.059 -0.210 0.000 1.270 83 L HN 0.314 nan 8.230 nan 0.000 0.415 84 F N 2.759 122.618 119.950 -0.151 0.000 2.307 84 F HA 0.359 4.886 4.527 -0.000 0.000 0.369 84 F C 0.717 176.474 175.800 -0.072 0.000 1.076 84 F CA -0.888 57.016 58.000 -0.160 0.000 1.149 84 F CB 0.415 39.175 39.000 -0.401 0.000 1.410 84 F HN 0.428 nan 8.300 nan 0.000 0.481 85 E N 1.618 121.859 120.200 0.068 0.000 2.437 85 E HA 0.272 4.622 4.350 -0.000 0.000 0.263 85 E C -0.675 175.972 176.600 0.079 0.000 1.030 85 E CA -0.013 56.397 56.400 0.017 0.000 0.934 85 E CB 1.462 31.154 29.700 -0.014 0.000 0.943 85 E HN 0.199 nan 8.360 nan 0.000 0.444 86 V N 4.151 124.089 119.914 0.041 0.000 2.559 86 V HA 0.081 4.201 4.120 -0.000 0.000 0.289 86 V C -1.432 174.708 176.094 0.078 0.000 1.036 86 V CA -1.006 61.358 62.300 0.107 0.000 0.887 86 V CB 1.552 33.493 31.823 0.197 0.000 1.022 86 V HN 0.691 nan 8.190 nan 0.000 0.442 87 P HA -0.057 nan 4.420 nan 0.000 0.210 87 P C 0.416 177.761 177.300 0.077 0.000 1.192 87 P CA 0.737 63.868 63.100 0.051 0.000 0.913 87 P CB 0.664 32.387 31.700 0.038 0.000 0.774 88 E N 0.739 120.987 120.200 0.080 0.000 2.044 88 E HA 0.292 4.642 4.350 -0.000 0.000 0.282 88 E C -0.815 175.849 176.600 0.107 0.000 1.031 88 E CA -0.584 55.866 56.400 0.083 0.000 0.824 88 E CB 0.868 30.605 29.700 0.062 0.000 1.076 88 E HN -0.157 nan 8.360 nan 0.000 0.395 89 V N 4.467 124.458 119.914 0.128 0.000 2.583 89 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 89 V C -0.281 175.858 176.094 0.076 0.000 1.051 89 V CA 0.206 62.580 62.300 0.124 0.000 1.010 89 V CB 1.639 33.566 31.823 0.173 0.000 0.988 89 V HN 0.734 nan 8.190 nan 0.000 0.478 90 T N 5.277 119.861 114.554 0.050 0.000 2.812 90 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 90 T C -0.782 173.942 174.700 0.040 0.000 0.990 90 T CA -0.316 61.811 62.100 0.045 0.000 0.960 90 T CB 1.325 70.217 68.868 0.039 0.000 0.948 90 T HN 0.949 nan 8.240 nan 0.000 0.438 91 V N 5.396 125.349 119.914 0.066 0.000 2.397 91 V HA 0.728 4.848 4.120 -0.000 0.000 0.262 91 V C -0.075 176.103 176.094 0.139 0.000 1.047 91 V CA 0.774 63.145 62.300 0.118 0.000 1.003 91 V CB -0.840 31.058 31.823 0.126 0.000 1.037 91 V HN 1.217 nan 8.190 nan 0.000 0.480 92 A N 6.513 129.415 122.820 0.137 0.000 2.571 92 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 92 A C -3.260 174.174 177.584 -0.250 0.000 1.005 92 A CA -1.075 50.899 52.037 -0.105 0.000 0.682 92 A CB 0.948 19.893 19.000 -0.091 0.000 1.292 92 A HN 0.614 nan 8.150 nan 0.000 0.420 93 P HA 0.319 nan 4.420 nan 0.000 0.265 93 P C -0.413 176.710 177.300 -0.295 0.000 1.193 93 P CA 0.184 63.044 63.100 -0.401 0.000 0.765 93 P CB 0.855 32.393 31.700 -0.269 0.000 0.823 94 V N 3.509 123.137 119.914 -0.477 0.000 2.823 94 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 94 V C -1.362 174.408 176.094 -0.540 0.000 1.072 94 V CA -0.799 61.234 62.300 -0.446 0.000 0.937 94 V CB 1.956 33.498 31.823 -0.467 0.000 1.013 94 V HN 0.618 nan 8.190 nan 0.000 0.430 95 H N 5.978 124.722 119.070 -0.542 0.000 2.505 95 H HA 0.763 5.319 4.556 -0.000 0.000 0.338 95 H C -0.513 174.497 175.328 -0.530 0.000 1.057 95 H CA -0.246 55.356 56.048 -0.742 0.000 1.202 95 H CB 1.582 30.820 29.762 -0.873 0.000 1.466 95 H HN 0.926 nan 8.280 nan 0.000 0.499 96 I N 1.693 121.655 120.570 -1.013 0.000 2.785 96 I HA 0.652 4.822 4.170 -0.000 0.000 0.302 96 I C -1.308 174.268 176.117 -0.901 0.000 1.069 96 I CA -0.939 59.854 61.300 -0.845 0.000 1.045 96 I CB 2.123 39.682 38.000 -0.735 0.000 1.236 96 I HN 0.555 nan 8.210 nan 0.000 0.429 97 c N 2.701 120.855 118.600 -0.744 0.000 2.551 97 c HA 0.754 5.324 4.570 -0.000 0.000 0.332 97 c C 0.034 173.783 174.090 -0.569 0.000 1.139 97 c CA -0.201 55.779 56.329 -0.582 0.000 1.328 97 c CB 1.534 43.736 42.510 -0.513 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.994 116.240 114.554 -0.513 0.000 2.900 98 T HA 0.877 5.227 4.350 -0.000 0.000 0.295 98 T C -0.704 173.761 174.700 -0.392 0.000 1.044 98 T CA -0.153 61.644 62.100 -0.505 0.000 0.995 98 T CB 1.323 69.787 68.868 -0.672 0.000 1.072 98 T HN 1.025 nan 8.240 nan 0.000 0.473 99 S N 2.890 118.374 115.700 -0.361 0.000 2.541 99 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 99 S C -1.738 172.718 174.600 -0.239 0.000 1.133 99 S CA -1.021 56.947 58.200 -0.387 0.000 0.876 99 S CB 1.398 64.429 63.200 -0.282 0.000 1.105 99 S HN 0.945 nan 8.310 nan 0.000 0.470 100 W N 1.988 122.912 121.300 -0.627 0.000 2.915 100 W HA 0.699 5.359 4.660 -0.000 0.000 0.337 100 W C -1.393 175.039 176.519 -0.146 0.000 1.102 100 W CA -0.481 56.706 57.345 -0.264 0.000 1.224 100 W CB 1.484 30.868 29.460 -0.127 0.000 1.416 100 W HN 0.934 nan 8.180 nan 0.000 0.503 101 E N 4.356 124.002 120.200 -0.924 0.000 2.220 101 E HA 0.199 4.549 4.350 -0.000 0.000 0.256 101 E C 0.210 176.081 176.600 -1.215 0.000 0.881 101 E CA -0.144 55.712 56.400 -0.907 0.000 0.766 101 E CB 2.189 31.657 29.700 -0.387 0.000 1.187 101 E HN 0.520 nan 8.360 nan 0.000 0.419 102 S N 3.497 118.309 115.700 -1.480 0.000 2.368 102 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 102 S C 1.905 176.357 174.600 -0.247 0.000 1.044 102 S CA 2.037 59.825 58.200 -0.685 0.000 1.062 102 S CB -0.247 62.824 63.200 -0.215 0.000 0.931 102 S HN 0.688 nan 8.310 nan 0.000 0.440 103 A N 0.140 122.838 122.820 -0.203 0.000 2.159 103 A HA -0.124 4.196 4.320 -0.000 0.000 0.222 103 A C 2.150 179.689 177.584 -0.075 0.000 1.163 103 A CA 2.511 54.492 52.037 -0.094 0.000 0.664 103 A CB -0.574 18.379 19.000 -0.079 0.000 0.803 103 A HN 0.927 nan 8.150 nan 0.000 0.470 104 S N -5.002 110.629 115.700 -0.116 0.000 2.648 104 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 104 S C 1.320 175.898 174.600 -0.038 0.000 1.080 104 S CA 1.082 59.245 58.200 -0.061 0.000 1.159 104 S CB -0.178 62.985 63.200 -0.062 0.000 1.091 104 S HN 2.031 nan 8.310 nan 0.000 0.605 105 G N 1.827 110.572 108.800 -0.092 0.000 2.153 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 105 G C -0.057 174.887 174.900 0.074 0.000 0.994 105 G CA 0.334 45.461 45.100 0.045 0.000 0.698 105 G HN 0.636 nan 8.290 nan 0.000 0.521 106 I N 0.790 121.350 120.570 -0.017 0.000 2.379 106 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 106 I C 0.543 176.710 176.117 0.084 0.000 1.063 106 I CA -0.426 60.896 61.300 0.037 0.000 1.351 106 I CB 1.450 39.448 38.000 -0.003 0.000 1.410 106 I HN 0.011 nan 8.210 nan 0.000 0.505 107 V N 7.580 127.611 119.914 0.195 0.000 2.417 107 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 107 V C -0.203 176.007 176.094 0.193 0.000 1.024 107 V CA -0.242 62.214 62.300 0.259 0.000 0.861 107 V CB 1.722 33.839 31.823 0.491 0.000 0.985 107 V HN 0.737 nan 8.190 nan 0.000 0.436 108 E N 4.876 125.119 120.200 0.072 0.000 2.222 108 E HA 0.497 4.847 4.350 -0.000 0.000 0.272 108 E C -1.705 174.842 176.600 -0.088 0.000 0.982 108 E CA -0.540 55.864 56.400 0.006 0.000 0.842 108 E CB 2.405 32.197 29.700 0.153 0.000 1.144 108 E HN 0.670 nan 8.360 nan 0.000 0.397 109 F N 2.604 122.221 119.950 -0.556 0.000 2.745 109 F HA 0.318 4.845 4.527 -0.000 0.000 0.343 109 F C -1.825 173.600 175.800 -0.626 0.000 1.196 109 F CA -0.626 56.945 58.000 -0.716 0.000 1.021 109 F CB 0.710 38.790 39.000 -1.534 0.000 1.297 109 F HN 0.407 nan 8.300 nan 0.000 0.486 110 W N 6.004 126.895 121.300 -0.681 0.000 2.433 110 W HA 0.704 5.364 4.660 -0.000 0.000 0.315 110 W C -1.181 174.979 176.519 -0.599 0.000 1.087 110 W CA -1.084 55.956 57.345 -0.508 0.000 1.205 110 W CB 1.516 30.721 29.460 -0.426 0.000 1.288 110 W HN 0.166 nan 8.180 nan 0.000 0.504 111 V N 3.745 123.532 119.914 -0.212 0.000 2.487 111 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 111 V C -0.276 175.684 176.094 -0.223 0.000 1.028 111 V CA -1.114 61.051 62.300 -0.224 0.000 0.860 111 V CB 1.533 33.319 31.823 -0.062 0.000 0.991 111 V HN 0.636 nan 8.190 nan 0.000 0.427 112 D N 4.213 124.426 120.400 -0.310 0.000 2.701 112 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 112 D C 1.391 177.192 176.300 -0.831 0.000 1.155 112 D CA 1.877 55.584 54.000 -0.488 0.000 0.649 112 D CB -0.991 39.678 40.800 -0.217 0.000 1.050 112 D HN 1.440 nan 8.370 nan 0.000 0.425 113 G N -0.997 107.316 108.800 -0.812 0.000 2.234 113 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 113 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 113 G C 0.410 175.293 174.900 -0.028 0.000 0.987 113 G CA 0.812 45.578 45.100 -0.556 0.000 0.625 113 G HN 0.495 nan 8.290 nan 0.000 0.532 114 K N 1.704 122.066 120.400 -0.064 0.000 2.182 114 K HA 0.578 4.898 4.320 -0.000 0.000 0.262 114 K C -2.456 174.024 176.600 -0.199 0.000 0.957 114 K CA -1.992 54.266 56.287 -0.048 0.000 0.842 114 K CB 2.550 35.003 32.500 -0.078 0.000 1.099 114 K HN 0.087 nan 8.250 nan 0.000 0.438 115 P HA 0.272 nan 4.420 nan 0.000 0.288 115 P C -1.060 175.889 177.300 -0.585 0.000 1.267 115 P CA -0.682 61.787 63.100 -1.051 0.000 0.815 115 P CB 1.109 31.658 31.700 -1.918 0.000 0.989 116 R N 1.199 121.381 120.500 -0.529 0.000 2.536 116 R HA 0.403 4.743 4.340 -0.000 0.000 0.279 116 R C -0.058 176.107 176.300 -0.225 0.000 1.001 116 R CA -1.142 54.789 56.100 -0.281 0.000 1.027 116 R CB 0.365 30.516 30.300 -0.247 0.000 1.096 116 R HN 0.277 nan 8.270 nan 0.000 0.502 117 V N 2.681 122.551 119.914 -0.074 0.000 2.975 117 V HA -0.152 3.968 4.120 -0.000 0.000 0.300 117 V C 1.388 177.507 176.094 0.040 0.000 1.186 117 V CA 0.708 62.994 62.300 -0.022 0.000 1.311 117 V CB -0.286 31.554 31.823 0.030 0.000 0.917 117 V HN 0.526 nan 8.190 nan 0.000 0.512 118 R N 3.249 123.756 120.500 0.012 0.000 2.615 118 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 118 R C -0.258 176.106 176.300 0.107 0.000 1.081 118 R CA -0.396 55.738 56.100 0.057 0.000 1.154 118 R CB 0.640 30.951 30.300 0.017 0.000 1.063 118 R HN 0.697 nan 8.270 nan 0.000 0.519 119 K N -0.072 120.413 120.400 0.142 0.000 2.522 119 K HA 0.297 4.617 4.320 -0.000 0.000 0.275 119 K C -1.119 175.542 176.600 0.101 0.000 1.006 119 K CA -0.743 55.603 56.287 0.098 0.000 0.890 119 K CB 2.278 34.814 32.500 0.061 0.000 1.475 119 K HN 0.329 nan 8.250 nan 0.000 0.441 120 S N 1.007 116.747 115.700 0.067 0.000 2.472 120 S HA 0.695 5.165 4.470 -0.000 0.000 0.303 120 S C -1.656 173.002 174.600 0.096 0.000 1.099 120 S CA -0.668 57.583 58.200 0.084 0.000 1.077 120 S CB 0.443 63.673 63.200 0.051 0.000 1.031 120 S HN 0.415 nan 8.310 nan 0.000 0.487 121 L N 4.637 125.961 121.223 0.169 0.000 2.565 121 L HA 0.516 4.856 4.340 -0.000 0.000 0.261 121 L C -1.346 175.676 176.870 0.252 0.000 0.932 121 L CA -0.282 54.651 54.840 0.154 0.000 0.878 121 L CB 1.390 43.536 42.059 0.145 0.000 1.333 121 L HN 0.632 nan 8.230 nan 0.000 0.409 122 K N 3.312 123.787 120.400 0.125 0.000 5.502 122 K HA -0.209 4.111 4.320 -0.000 0.000 0.379 122 K C -0.425 176.428 176.600 0.422 0.000 0.908 122 K CA 0.789 57.167 56.287 0.152 0.000 1.130 122 K CB -0.512 31.903 32.500 -0.142 0.000 1.893 122 K HN 0.768 nan 8.250 nan 0.000 0.379 123 K N 0.070 120.641 120.400 0.284 0.000 2.095 123 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 123 K C 1.418 178.183 176.600 0.275 0.000 0.977 123 K CA 0.584 57.021 56.287 0.251 0.000 0.900 123 K CB 0.938 33.519 32.500 0.135 0.000 1.060 123 K HN 0.548 nan 8.250 nan 0.000 0.449 124 G N 1.770 110.700 108.800 0.216 0.000 2.855 124 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.231 124 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.231 124 G C 0.254 175.329 174.900 0.291 0.000 1.242 124 G CA 0.736 45.951 45.100 0.192 0.000 0.789 124 G HN 0.733 nan 8.290 nan 0.000 0.517 125 Y N 2.234 122.687 120.300 0.256 0.000 3.103 125 Y HA 0.266 4.816 4.550 -0.000 0.000 0.349 125 Y C 0.701 176.833 175.900 0.387 0.000 1.277 125 Y CA 1.923 60.196 58.100 0.288 0.000 1.493 125 Y CB 0.443 39.075 38.460 0.287 0.000 1.290 125 Y HN 0.241 nan 8.280 nan 0.000 0.651 126 T N 4.844 119.296 114.554 -0.170 0.000 2.985 126 T HA 0.314 4.664 4.350 -0.000 0.000 0.315 126 T C -1.154 173.497 174.700 -0.083 0.000 1.001 126 T CA -0.665 61.448 62.100 0.022 0.000 1.016 126 T CB 0.485 69.317 68.868 -0.061 0.000 0.993 126 T HN 0.487 nan 8.240 nan 0.000 0.454 127 V N 3.421 123.481 119.914 0.244 0.000 2.585 127 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 127 V C 1.467 177.638 176.094 0.129 0.000 1.035 127 V CA -0.127 62.278 62.300 0.174 0.000 1.084 127 V CB 0.823 32.659 31.823 0.021 0.000 0.953 127 V HN 0.981 nan 8.190 nan 0.000 0.483 128 G N 3.150 112.034 108.800 0.139 0.000 2.554 128 G HA2 0.361 4.321 3.960 -0.000 0.000 0.238 128 G HA3 0.361 4.321 3.960 -0.000 0.000 0.238 128 G C 0.843 175.857 174.900 0.190 0.000 1.259 128 G CA 0.228 45.406 45.100 0.130 0.000 0.843 128 G HN 1.042 nan 8.290 nan 0.000 0.582 129 A N 0.786 123.687 122.820 0.134 0.000 1.881 129 A HA 0.211 4.531 4.320 -0.000 0.000 0.210 129 A C 1.378 179.021 177.584 0.098 0.000 1.239 129 A CA 0.926 53.049 52.037 0.144 0.000 0.629 129 A CB -0.420 18.642 19.000 0.105 0.000 0.906 129 A HN 0.782 nan 8.150 nan 0.000 0.460 130 E N 0.541 120.767 120.200 0.043 0.000 2.159 130 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 130 E C -0.284 176.273 176.600 -0.072 0.000 1.138 130 E CA 0.058 56.453 56.400 -0.008 0.000 0.915 130 E CB 0.294 29.990 29.700 -0.007 0.000 1.028 130 E HN 0.426 nan 8.360 nan 0.000 0.423 131 A N 3.142 125.860 122.820 -0.171 0.000 2.564 131 A HA 0.596 4.916 4.320 -0.000 0.000 0.288 131 A C -0.861 176.517 177.584 -0.345 0.000 1.164 131 A CA -0.711 51.115 52.037 -0.351 0.000 0.712 131 A CB 2.138 20.645 19.000 -0.820 0.000 1.303 131 A HN 0.562 nan 8.150 nan 0.000 0.418 132 S N 0.562 116.040 115.700 -0.370 0.000 2.520 132 S HA 0.607 5.077 4.470 -0.000 0.000 0.324 132 S C -0.784 173.618 174.600 -0.330 0.000 1.069 132 S CA -0.403 57.637 58.200 -0.266 0.000 1.121 132 S CB -0.573 62.512 63.200 -0.191 0.000 0.971 132 S HN 0.481 nan 8.310 nan 0.000 0.463 133 I N 5.487 125.895 120.570 -0.271 0.000 2.342 133 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 133 I C -0.079 175.950 176.117 -0.147 0.000 1.010 133 I CA -0.341 60.803 61.300 -0.260 0.000 1.308 133 I CB 1.067 39.003 38.000 -0.106 0.000 1.400 133 I HN 0.561 nan 8.210 nan 0.000 0.488 134 I N 6.553 127.002 120.570 -0.201 0.000 2.647 134 I HA 0.371 4.541 4.170 -0.000 0.000 0.295 134 I C -1.161 174.937 176.117 -0.032 0.000 1.078 134 I CA -0.906 60.350 61.300 -0.072 0.000 1.048 134 I CB 2.405 40.324 38.000 -0.134 0.000 1.239 134 I HN 0.247 nan 8.210 nan 0.000 0.421 135 L N 3.854 125.132 121.223 0.092 0.000 2.329 135 L HA 0.649 4.989 4.340 -0.000 0.000 0.279 135 L C 0.803 177.680 176.870 0.012 0.000 1.014 135 L CA 0.245 55.166 54.840 0.136 0.000 0.814 135 L CB 1.227 43.451 42.059 0.275 0.000 1.257 135 L HN 0.881 nan 8.230 nan 0.000 0.424 136 G N 1.384 110.087 108.800 -0.161 0.000 2.253 136 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.251 136 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.251 136 G C 0.354 175.073 174.900 -0.301 0.000 0.998 136 G CA -0.179 44.590 45.100 -0.552 0.000 0.621 136 G HN 0.465 nan 8.290 nan 0.000 0.524 137 Q N -0.279 119.447 119.800 -0.124 0.000 2.484 137 Q HA 0.537 4.877 4.340 -0.000 0.000 0.285 137 Q C -1.089 174.888 176.000 -0.040 0.000 1.097 137 Q CA -0.745 55.015 55.803 -0.071 0.000 0.802 137 Q CB 1.744 30.441 28.738 -0.068 0.000 1.444 137 Q HN 0.282 nan 8.270 nan 0.000 0.429 138 E N 1.939 122.136 120.200 -0.005 0.000 2.055 138 E HA 0.162 4.512 4.350 -0.000 0.000 0.274 138 E C -0.680 175.893 176.600 -0.044 0.000 0.949 138 E CA -0.224 56.192 56.400 0.027 0.000 0.775 138 E CB 0.925 30.696 29.700 0.118 0.000 1.097 138 E HN 0.482 nan 8.360 nan 0.000 0.404 150 Q N 0.468 120.343 119.800 0.124 0.000 2.040 150 Q HA 0.294 4.634 4.340 -0.000 0.000 0.212 150 Q C -0.061 176.001 176.000 0.105 0.000 0.766 150 Q CA -0.055 55.847 55.803 0.165 0.000 0.967 150 Q CB 1.383 30.284 28.738 0.272 0.000 1.202 150 Q HN 0.378 nan 8.270 nan 0.000 0.446 151 S N 0.839 116.577 115.700 0.063 0.000 2.576 151 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 151 S C -0.338 174.232 174.600 -0.050 0.000 1.339 151 S CA -0.498 57.697 58.200 -0.009 0.000 1.039 151 S CB 0.408 63.603 63.200 -0.009 0.000 0.902 151 S HN 0.300 nan 8.310 nan 0.000 0.516 152 L N 6.068 127.173 121.223 -0.196 0.000 2.290 152 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 152 L C -1.030 175.717 176.870 -0.205 0.000 1.078 152 L CA 0.090 54.761 54.840 -0.282 0.000 0.815 152 L CB 1.018 42.849 42.059 -0.381 0.000 1.162 152 L HN 0.417 nan 8.230 nan 0.000 0.435 153 V N 6.754 126.593 119.914 -0.124 0.000 2.326 153 V HA 0.927 5.047 4.120 -0.000 0.000 0.281 153 V C 0.509 176.624 176.094 0.035 0.000 1.015 153 V CA 0.445 62.758 62.300 0.023 0.000 0.823 153 V CB 0.107 31.938 31.823 0.014 0.000 1.009 153 V HN 1.152 nan 8.190 nan 0.000 0.436 154 G N 4.921 113.835 108.800 0.190 0.000 2.366 154 G HA2 0.142 4.102 3.960 -0.000 0.000 0.190 154 G HA3 0.142 4.102 3.960 -0.000 0.000 0.190 154 G C -1.972 173.123 174.900 0.324 0.000 1.299 154 G CA -0.601 44.590 45.100 0.151 0.000 1.056 154 G HN 0.522 nan 8.290 nan 0.000 0.468 155 D N -0.179 120.433 120.400 0.353 0.000 2.340 155 D HA 0.774 5.414 4.640 -0.000 0.000 0.240 155 D C -0.493 176.190 176.300 0.638 0.000 1.001 155 D CA -0.138 54.150 54.000 0.480 0.000 0.888 155 D CB 2.600 43.667 40.800 0.444 0.000 1.310 155 D HN 0.669 nan 8.370 nan 0.000 0.474 156 I N 0.027 121.007 120.570 0.683 0.000 2.692 156 I HA 0.734 4.904 4.170 -0.000 0.000 0.293 156 I C -0.872 175.612 176.117 0.611 0.000 1.200 156 I CA -0.138 61.539 61.300 0.628 0.000 1.036 156 I CB 1.601 39.945 38.000 0.574 0.000 1.258 156 I HN 0.516 nan 8.210 nan 0.000 0.421 157 G N 3.432 112.471 108.800 0.399 0.000 2.548 157 G HA2 0.224 4.184 3.960 -0.000 0.000 0.301 157 G HA3 0.224 4.184 3.960 -0.000 0.000 0.301 157 G C -0.662 173.886 174.900 -0.587 0.000 1.349 157 G CA -0.475 44.599 45.100 -0.043 0.000 0.792 157 G HN 0.802 nan 8.290 nan 0.000 0.481 158 N N -1.535 116.135 118.700 -1.716 0.000 2.735 158 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 158 N C 0.234 175.334 175.510 -0.683 0.000 1.083 158 N CA 0.821 53.149 53.050 -1.204 0.000 0.703 158 N CB -0.951 37.442 38.487 -0.157 0.000 1.005 158 N HN 1.231 nan 8.380 nan 0.000 0.550 159 V N -1.177 118.304 119.914 -0.722 0.000 2.614 159 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 159 V C 0.227 176.321 176.094 0.000 0.000 1.049 159 V CA -0.264 61.936 62.300 -0.166 0.000 1.038 159 V CB 1.407 33.291 31.823 0.103 0.000 0.980 159 V HN 0.233 nan 8.190 nan 0.000 0.481 160 N N 5.243 123.881 118.700 -0.104 0.000 2.405 160 N HA 0.516 5.256 4.740 -0.000 0.000 0.274 160 N C -1.530 173.835 175.510 -0.242 0.000 1.170 160 N CA -0.584 52.318 53.050 -0.247 0.000 0.848 160 N CB 2.352 40.502 38.487 -0.562 0.000 1.629 160 N HN 0.836 nan 8.380 nan 0.000 0.481 161 M N 1.400 120.780 119.600 -0.368 0.000 2.271 161 M HA 0.426 4.906 4.480 -0.000 0.000 0.285 161 M C -1.885 174.367 176.300 -0.080 0.000 1.059 161 M CA -0.530 54.749 55.300 -0.036 0.000 0.940 161 M CB 2.253 34.908 32.600 0.092 0.000 1.636 161 M HN 0.502 nan 8.290 nan 0.000 0.460 162 W N 2.581 123.857 121.300 -0.039 0.000 2.647 162 W HA 0.294 4.954 4.660 -0.000 0.000 0.353 162 W C 0.164 176.712 176.519 0.047 0.000 1.080 162 W CA -0.559 56.742 57.345 -0.073 0.000 1.208 162 W CB 1.479 30.634 29.460 -0.507 0.000 1.396 162 W HN 0.678 nan 8.180 nan 0.000 0.573 163 D N 0.116 120.775 120.400 0.432 0.000 2.336 163 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 163 D C -0.327 176.266 176.300 0.487 0.000 1.120 163 D CA 0.052 54.310 54.000 0.431 0.000 0.839 163 D CB -0.634 40.388 40.800 0.371 0.000 0.932 163 D HN 0.140 nan 8.370 nan 0.000 0.509 164 F N -2.426 117.671 119.950 0.244 0.000 2.662 164 F HA 0.607 5.134 4.527 -0.000 0.000 0.312 164 F C -1.050 174.769 175.800 0.032 0.000 1.113 164 F CA -1.891 56.181 58.000 0.120 0.000 0.951 164 F CB 0.900 39.954 39.000 0.091 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.701 123.645 119.914 0.050 0.000 2.415 165 V HA 0.152 4.272 4.120 -0.000 0.000 0.267 165 V C 0.161 176.140 176.094 -0.193 0.000 1.042 165 V CA -0.305 61.912 62.300 -0.138 0.000 1.000 165 V CB 0.348 32.124 31.823 -0.079 0.000 1.015 165 V HN 0.571 nan 8.190 nan 0.000 0.478 166 L N 5.345 126.282 121.223 -0.477 0.000 2.485 166 L HA 0.176 4.516 4.340 -0.000 0.000 0.275 166 L C 0.937 177.616 176.870 -0.318 0.000 1.207 166 L CA 0.896 55.425 54.840 -0.518 0.000 0.855 166 L CB 1.178 42.733 42.059 -0.841 0.000 1.114 166 L HN 0.915 nan 8.230 nan 0.000 0.485 167 S N 4.318 119.885 115.700 -0.222 0.000 2.617 167 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 167 S C -1.808 172.631 174.600 -0.268 0.000 1.292 167 S CA -0.999 57.110 58.200 -0.152 0.000 1.010 167 S CB 1.070 64.227 63.200 -0.071 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.126 nan 4.420 nan 0.000 0.214 168 P C 1.020 178.143 177.300 -0.295 0.000 1.163 168 P CA 1.357 64.269 63.100 -0.314 0.000 0.889 168 P CB -0.083 31.680 31.700 0.105 0.000 0.790 169 D N -0.391 119.926 120.400 -0.138 0.000 2.133 169 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 169 D C 1.844 178.058 176.300 -0.144 0.000 1.001 169 D CA 1.277 55.216 54.000 -0.101 0.000 0.844 169 D CB -0.378 40.391 40.800 -0.052 0.000 0.944 169 D HN 0.387 nan 8.370 nan 0.000 0.447 170 E N 0.389 120.480 120.200 -0.181 0.000 2.051 170 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 170 E C 2.555 178.980 176.600 -0.291 0.000 0.991 170 E CA 0.582 56.865 56.400 -0.196 0.000 0.799 170 E CB -0.167 29.393 29.700 -0.232 0.000 0.748 170 E HN 0.371 nan 8.360 nan 0.000 0.449 171 I N 1.866 122.148 120.570 -0.480 0.000 2.208 171 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 171 I C 2.615 178.504 176.117 -0.381 0.000 1.097 171 I CA 1.075 62.008 61.300 -0.612 0.000 1.363 171 I CB -0.633 36.670 38.000 -1.161 0.000 1.051 171 I HN 0.216 nan 8.210 nan 0.000 0.413 172 N N 0.559 119.074 118.700 -0.308 0.000 2.069 172 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 172 N C 1.777 177.270 175.510 -0.028 0.000 1.031 172 N CA 2.209 55.197 53.050 -0.102 0.000 0.852 172 N CB 0.045 38.498 38.487 -0.056 0.000 1.018 172 N HN 0.267 nan 8.380 nan 0.000 0.423 173 T N 1.407 115.929 114.554 -0.053 0.000 2.652 173 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 173 T C 1.988 176.709 174.700 0.036 0.000 1.039 173 T CA 1.266 63.363 62.100 -0.005 0.000 1.153 173 T CB -0.263 68.612 68.868 0.011 0.000 0.863 173 T HN 0.170 nan 8.240 nan 0.000 0.428 174 I N 0.211 120.805 120.570 0.040 0.000 2.194 174 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 174 I C 2.094 178.229 176.117 0.031 0.000 1.093 174 I CA 1.388 62.761 61.300 0.122 0.000 1.355 174 I CB -0.516 37.474 38.000 -0.016 0.000 1.046 174 I HN 0.271 nan 8.210 nan 0.000 0.413 175 Y N 0.636 120.803 120.300 -0.221 0.000 2.145 175 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 175 Y C 2.121 177.910 175.900 -0.184 0.000 1.145 175 Y CA 1.422 59.303 58.100 -0.367 0.000 1.148 175 Y CB -0.495 37.794 38.460 -0.285 0.000 0.981 175 Y HN 0.018 nan 8.280 nan 0.000 0.507 176 L N 0.731 121.809 121.223 -0.243 0.000 2.642 176 L HA 0.054 4.394 4.340 -0.000 0.000 0.236 176 L C 1.943 178.716 176.870 -0.162 0.000 1.169 176 L CA 1.520 56.191 54.840 -0.282 0.000 0.851 176 L CB -1.609 40.370 42.059 -0.134 0.000 0.968 176 L HN 0.604 nan 8.230 nan 0.000 0.453 177 G N -1.646 107.111 108.800 -0.072 0.000 2.132 177 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.234 177 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.234 177 G C 0.805 175.730 174.900 0.042 0.000 0.989 177 G CA 0.059 45.175 45.100 0.025 0.000 0.676 177 G HN 0.700 nan 8.290 nan 0.000 0.522 178 G N -0.014 108.818 108.800 0.053 0.000 2.667 178 G HA2 0.530 4.490 3.960 -0.000 0.000 0.250 178 G HA3 0.530 4.490 3.960 -0.000 0.000 0.250 178 G C -1.783 173.115 174.900 -0.004 0.000 1.212 178 G CA -0.419 44.698 45.100 0.029 0.000 0.874 178 G HN 0.262 nan 8.290 nan 0.000 0.561 179 P HA 0.359 nan 4.420 nan 0.000 0.276 179 P C -0.853 176.409 177.300 -0.063 0.000 1.235 179 P CA -0.080 62.889 63.100 -0.219 0.000 0.772 179 P CB 0.602 32.231 31.700 -0.119 0.000 0.871 180 F N -1.276 118.766 119.950 0.153 0.000 2.588 180 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 180 F C -0.201 175.731 175.800 0.219 0.000 1.069 180 F CA -1.423 56.723 58.000 0.243 0.000 0.931 180 F CB 1.022 40.253 39.000 0.386 0.000 1.260 180 F HN -0.001 nan 8.300 nan 0.000 0.465 181 S N 2.739 118.777 115.700 0.562 0.000 2.252 181 S HA 0.475 4.945 4.470 -0.000 0.000 0.180 181 S C -2.581 172.171 174.600 0.252 0.000 1.534 181 S CA -1.072 57.341 58.200 0.355 0.000 1.141 181 S CB -0.028 63.331 63.200 0.264 0.000 1.122 181 S HN 0.379 nan 8.310 nan 0.000 0.475 182 P HA 0.204 nan 4.420 nan 0.000 0.271 182 P C 0.228 177.377 177.300 -0.252 0.000 1.233 182 P CA -0.144 62.460 63.100 -0.826 0.000 0.789 182 P CB 0.427 31.599 31.700 -0.880 0.000 0.951 183 N N -0.150 118.438 118.700 -0.186 0.000 2.240 183 N HA 0.076 4.816 4.740 -0.000 0.000 0.240 183 N C -0.063 175.482 175.510 0.059 0.000 1.277 183 N CA -0.086 52.988 53.050 0.040 0.000 0.873 183 N CB -0.137 38.463 38.487 0.190 0.000 1.222 183 N HN 0.151 nan 8.380 nan 0.000 0.507 184 V N -0.797 119.118 119.914 0.002 0.000 3.261 184 V HA 0.388 4.508 4.120 -0.000 0.000 0.212 184 V C -0.779 175.357 176.094 0.069 0.000 1.381 184 V CA 0.172 62.517 62.300 0.076 0.000 1.322 184 V CB 0.487 32.390 31.823 0.132 0.000 1.188 184 V HN 0.091 nan 8.190 nan 0.000 0.520 185 L N 2.509 123.736 121.223 0.007 0.000 2.415 185 L HA 0.604 4.944 4.340 -0.000 0.000 0.268 185 L C -0.887 175.980 176.870 -0.005 0.000 0.984 185 L CA -0.107 54.773 54.840 0.067 0.000 0.853 185 L CB 1.192 43.340 42.059 0.147 0.000 1.215 185 L HN 0.209 nan 8.230 nan 0.000 0.419 186 N N 2.511 121.253 118.700 0.070 0.000 2.446 186 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 186 N C 0.597 176.253 175.510 0.244 0.000 0.975 186 N CA -0.419 52.697 53.050 0.111 0.000 0.928 186 N CB 1.055 39.594 38.487 0.086 0.000 1.160 186 N HN 0.670 nan 8.380 nan 0.000 0.495 187 W N 4.171 125.539 121.300 0.112 0.000 2.350 187 W HA -0.087 4.573 4.660 -0.000 0.000 0.289 187 W C 1.009 177.610 176.519 0.136 0.000 1.215 187 W CA 0.690 58.123 57.345 0.147 0.000 1.236 187 W CB 0.360 29.935 29.460 0.192 0.000 1.130 187 W HN 0.580 nan 8.180 nan 0.000 0.541 188 R N -0.223 120.423 120.500 0.243 0.000 2.280 188 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 188 R C 0.716 177.030 176.300 0.024 0.000 1.043 188 R CA 0.976 57.134 56.100 0.097 0.000 1.006 188 R CB -0.072 30.294 30.300 0.110 0.000 0.885 188 R HN -0.018 nan 8.270 nan 0.000 0.467 189 A N 0.795 123.638 122.820 0.039 0.000 3.234 189 A HA 0.205 4.525 4.320 -0.000 0.000 0.247 189 A C -0.773 176.837 177.584 0.042 0.000 0.938 189 A CA -0.593 51.461 52.037 0.028 0.000 1.039 189 A CB 0.249 19.274 19.000 0.042 0.000 1.197 189 A HN 0.070 nan 8.150 nan 0.000 0.498 190 L N 0.398 121.630 121.223 0.015 0.000 2.397 190 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 190 L C 0.357 177.321 176.870 0.157 0.000 1.148 190 L CA 0.677 55.568 54.840 0.085 0.000 0.825 190 L CB 0.714 42.763 42.059 -0.016 0.000 1.117 190 L HN 0.312 nan 8.230 nan 0.000 0.456 191 K N 4.390 124.898 120.400 0.181 0.000 2.521 191 K HA 0.321 4.641 4.320 -0.000 0.000 0.248 191 K C -1.525 175.189 176.600 0.191 0.000 0.978 191 K CA -0.543 55.814 56.287 0.116 0.000 0.947 191 K CB 0.783 33.322 32.500 0.064 0.000 1.165 191 K HN 0.583 nan 8.250 nan 0.000 0.445 192 Y N -0.300 120.032 120.300 0.053 0.000 2.773 192 Y HA 0.638 5.188 4.550 -0.000 0.000 0.323 192 Y C -0.967 174.946 175.900 0.022 0.000 1.183 192 Y CA -1.392 56.742 58.100 0.057 0.000 1.144 192 Y CB 1.204 39.724 38.460 0.101 0.000 1.340 192 Y HN 0.340 nan 8.280 nan 0.000 0.531 193 E N 1.244 121.530 120.200 0.143 0.000 2.404 193 E HA 0.484 4.834 4.350 -0.000 0.000 0.298 193 E C -1.872 174.754 176.600 0.045 0.000 0.908 193 E CA -0.559 55.842 56.400 0.002 0.000 0.808 193 E CB 1.837 31.534 29.700 -0.005 0.000 1.380 193 E HN 0.669 nan 8.360 nan 0.000 0.392 194 V N 2.841 122.782 119.914 0.045 0.000 3.264 194 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 194 V C -0.036 175.917 176.094 -0.234 0.000 1.086 194 V CA -0.245 62.005 62.300 -0.083 0.000 1.090 194 V CB 1.382 33.203 31.823 -0.004 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.197 119.771 119.800 -0.378 0.000 2.548 195 Q HA 0.515 4.855 4.340 -0.000 0.000 0.232 195 Q C -0.498 175.282 176.000 -0.366 0.000 0.838 195 Q CA 0.755 56.303 55.803 -0.425 0.000 1.032 195 Q CB 1.129 29.456 28.738 -0.685 0.000 1.548 195 Q HN 1.521 nan 8.270 nan 0.000 0.479 196 G N 2.472 111.142 108.800 -0.217 0.000 2.428 196 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.202 196 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.202 196 G C -1.131 173.652 174.900 -0.195 0.000 1.247 196 G CA -0.404 44.609 45.100 -0.145 0.000 1.020 196 G HN 0.533 nan 8.290 nan 0.000 0.529 197 E N -0.024 120.087 120.200 -0.147 0.000 1.856 197 E HA 0.485 4.835 4.350 -0.000 0.000 0.263 197 E C -0.079 176.293 176.600 -0.379 0.000 1.137 197 E CA 0.259 56.503 56.400 -0.261 0.000 1.007 197 E CB 0.619 30.300 29.700 -0.031 0.000 1.117 197 E HN 1.610 nan 8.360 nan 0.000 0.438 198 V N 3.656 123.150 119.914 -0.700 0.000 2.733 198 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 198 V C -1.517 174.134 176.094 -0.738 0.000 1.084 198 V CA -0.629 61.303 62.300 -0.614 0.000 0.905 198 V CB 0.726 32.281 31.823 -0.446 0.000 1.010 198 V HN 0.342 nan 8.190 nan 0.000 0.424 199 F N 2.152 122.049 119.950 -0.087 0.000 2.613 199 F HA 0.817 5.344 4.527 -0.000 0.000 0.342 199 F C 0.581 176.384 175.800 0.006 0.000 1.066 199 F CA -0.944 57.047 58.000 -0.016 0.000 1.002 199 F CB 2.081 41.066 39.000 -0.025 0.000 1.319 199 F HN 0.400 nan 8.300 nan 0.000 0.495 200 T N 2.240 116.922 114.554 0.213 0.000 2.809 200 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 200 T C -0.553 174.153 174.700 0.010 0.000 1.015 200 T CA -0.780 61.342 62.100 0.036 0.000 0.954 200 T CB 0.706 69.570 68.868 -0.007 0.000 0.950 200 T HN 0.208 nan 8.240 nan 0.000 0.450 201 K N 2.827 123.203 120.400 -0.040 0.000 2.444 201 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 201 K C -2.967 173.566 176.600 -0.111 0.000 0.993 201 K CA -2.773 53.476 56.287 -0.064 0.000 0.847 201 K CB 1.285 33.751 32.500 -0.058 0.000 1.340 201 K HN 0.168 nan 8.250 nan 0.000 0.446 202 P HA 0.015 nan 4.420 nan 0.000 0.268 202 P C -0.518 176.631 177.300 -0.252 0.000 1.204 202 P CA -0.119 62.888 63.100 -0.156 0.000 0.768 202 P CB 0.261 31.884 31.700 -0.128 0.000 0.842 203 Q N 2.293 121.872 119.800 -0.368 0.000 2.364 203 Q HA 0.094 4.434 4.340 -0.000 0.000 0.267 203 Q C -0.031 175.556 176.000 -0.688 0.000 0.999 203 Q CA -0.080 55.273 55.803 -0.749 0.000 0.886 203 Q CB 0.340 28.454 28.738 -1.041 0.000 1.243 203 Q HN 0.329 nan 8.270 nan 0.000 0.415 204 L N 0.940 121.717 121.223 -0.744 0.000 2.162 204 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 204 L C 0.697 177.390 176.870 -0.294 0.000 1.086 204 L CA 0.324 54.952 54.840 -0.353 0.000 0.778 204 L CB -0.348 41.658 42.059 -0.089 0.000 0.928 204 L HN 0.744 nan 8.230 nan 0.000 0.446 205 W N 1.112 122.317 121.300 -0.158 0.000 2.170 205 W HA 0.477 5.137 4.660 0.000 0.000 0.336 205 W C -2.069 174.321 176.519 -0.215 0.000 1.283 205 W CA -2.518 54.688 57.345 -0.232 0.000 1.224 205 W CB -1.240 28.002 29.460 -0.365 0.000 1.132 205 W HN -0.257 nan 8.180 nan 0.000 0.571 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 206 P CB 0.000 31.687 31.700 -0.022 0.000 0.726