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 1y1o_1_B DATA FIRST_RESID 32 DATA SEQUENCE TLEDDLNATN EYYRERGIAV IHKKPTPVQI VRVDYPKRSA AVITEAYFRQ DATA SEQUENCE ASTTDYNGVY RGKYIDFEAK ETKNKTAFPL KNFHAHQIRH XEQVVAHGGI DATA SEQUENCE CFAILRFSLL NETYLLDASH LIAWWNKQEA GGRKSIPKQE IERHGHSIPL DATA SEQUENCE GYQPRLDYIS VVDNVYF 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.724 174.700 0.040 0.000 1.109 32 T CA 0.000 62.118 62.100 0.030 0.000 1.349 32 T CB 0.000 68.888 68.868 0.034 0.000 0.612 33 L N 2.390 123.643 121.223 0.050 0.000 2.017 33 L HA 0.015 4.344 4.340 -0.019 0.000 0.208 33 L C 2.171 179.092 176.870 0.085 0.000 1.073 33 L CA 2.248 57.124 54.840 0.060 0.000 0.745 33 L CB -0.571 41.531 42.059 0.071 0.000 0.894 33 L HN 0.824 nan 8.230 nan 0.000 0.432 34 E N -0.727 119.540 120.200 0.112 0.000 2.085 34 E HA -0.240 4.098 4.350 -0.019 0.000 0.194 34 E C 1.828 178.506 176.600 0.129 0.000 0.994 34 E CA 1.395 57.891 56.400 0.160 0.000 0.801 34 E CB -0.381 29.401 29.700 0.136 0.000 0.743 34 E HN 0.524 nan 8.360 nan 0.000 0.453 35 D N 0.983 121.432 120.400 0.083 0.000 2.097 35 D HA -0.144 4.485 4.640 -0.019 0.000 0.195 35 D C 1.573 177.905 176.300 0.053 0.000 0.989 35 D CA 1.142 55.179 54.000 0.062 0.000 0.827 35 D CB -0.293 40.530 40.800 0.039 0.000 0.966 35 D HN 0.104 nan 8.370 nan 0.000 0.456 36 D N -0.017 120.409 120.400 0.042 0.000 2.144 36 D HA -0.048 4.580 4.640 -0.019 0.000 0.200 36 D C 2.319 178.639 176.300 0.032 0.000 0.978 36 D CA 0.280 54.291 54.000 0.018 0.000 0.833 36 D CB -0.204 40.600 40.800 0.006 0.000 0.961 36 D HN 0.216 nan 8.370 nan 0.000 0.470 37 L N 0.672 121.935 121.223 0.068 0.000 2.072 37 L HA -0.099 4.229 4.340 -0.019 0.000 0.205 37 L C 2.289 179.245 176.870 0.143 0.000 1.079 37 L CA 0.710 55.604 54.840 0.090 0.000 0.752 37 L CB -0.400 41.657 42.059 -0.003 0.000 0.906 37 L HN 0.079 nan 8.230 nan 0.000 0.436 38 N N 0.594 119.389 118.700 0.157 0.000 2.036 38 N HA -0.248 4.480 4.740 -0.019 0.000 0.195 38 N C 1.818 177.378 175.510 0.085 0.000 1.037 38 N CA 1.866 55.001 53.050 0.141 0.000 0.855 38 N CB 0.103 38.660 38.487 0.117 0.000 1.033 38 N HN 0.332 nan 8.380 nan 0.000 0.423 39 A N 0.065 122.913 122.820 0.047 0.000 1.898 39 A HA -0.078 4.230 4.320 -0.019 0.000 0.216 39 A C 2.374 179.943 177.584 -0.025 0.000 1.181 39 A CA 1.931 53.976 52.037 0.014 0.000 0.620 39 A CB -0.994 18.000 19.000 -0.009 0.000 0.819 39 A HN 0.443 nan 8.150 nan 0.000 0.442 40 T N 0.750 115.260 114.554 -0.073 0.000 2.737 40 T HA -0.123 4.215 4.350 -0.019 0.000 0.265 40 T C 1.849 176.368 174.700 -0.301 0.000 1.038 40 T CA 1.516 63.464 62.100 -0.253 0.000 1.144 40 T CB -0.393 68.352 68.868 -0.205 0.000 0.866 40 T HN 0.484 nan 8.240 nan 0.000 0.434 41 N N 0.955 119.646 118.700 -0.015 0.000 2.166 41 N HA -0.075 4.654 4.740 -0.019 0.000 0.186 41 N C 1.859 177.403 175.510 0.057 0.000 1.019 41 N CA 0.909 54.028 53.050 0.115 0.000 0.856 41 N CB -0.299 38.317 38.487 0.215 0.000 0.993 41 N HN 0.561 nan 8.380 nan 0.000 0.426 42 E N -0.362 119.863 120.200 0.040 0.000 2.047 42 E HA -0.201 4.137 4.350 -0.019 0.000 0.191 42 E C 1.775 178.410 176.600 0.058 0.000 0.987 42 E CA 0.661 57.088 56.400 0.045 0.000 0.799 42 E CB -0.149 29.587 29.700 0.060 0.000 0.752 42 E HN 0.364 nan 8.360 nan 0.000 0.449 43 Y N 0.111 120.359 120.300 -0.086 0.000 2.151 43 Y HA -0.317 4.221 4.550 -0.019 0.000 0.284 43 Y C 1.846 177.741 175.900 -0.008 0.000 1.166 43 Y CA 1.944 59.990 58.100 -0.090 0.000 1.163 43 Y CB -0.352 37.994 38.460 -0.191 0.000 0.974 43 Y HN 0.171 nan 8.280 nan 0.000 0.511 44 Y N 0.189 120.490 120.300 0.001 0.000 2.181 44 Y HA -0.176 4.362 4.550 -0.020 0.000 0.288 44 Y C 2.598 178.427 175.900 -0.120 0.000 1.146 44 Y CA 1.453 59.491 58.100 -0.103 0.000 1.164 44 Y CB -0.887 37.535 38.460 -0.064 0.000 0.982 44 Y HN 0.094 nan 8.280 nan 0.000 0.515 45 R N 0.184 120.736 120.500 0.087 0.000 2.070 45 R HA -0.165 4.164 4.340 -0.019 0.000 0.233 45 R C 2.114 178.408 176.300 -0.010 0.000 1.137 45 R CA 1.647 57.767 56.100 0.032 0.000 0.945 45 R CB -0.442 29.866 30.300 0.014 0.000 0.845 45 R HN 0.443 nan 8.270 nan 0.000 0.430 46 E N 0.190 120.364 120.200 -0.042 0.000 2.114 46 E HA -0.200 4.138 4.350 -0.019 0.000 0.199 46 E C 1.792 178.318 176.600 -0.123 0.000 1.008 46 E CA 1.073 57.430 56.400 -0.072 0.000 0.810 46 E CB 0.003 29.654 29.700 -0.082 0.000 0.739 46 E HN 0.194 nan 8.360 nan 0.000 0.456 47 R N -0.677 119.692 120.500 -0.218 0.000 2.317 47 R HA 0.080 4.408 4.340 -0.019 0.000 0.208 47 R C 1.148 177.384 176.300 -0.107 0.000 0.914 47 R CA 0.690 56.657 56.100 -0.223 0.000 1.060 47 R CB 0.569 30.604 30.300 -0.442 0.000 1.015 47 R HN 0.321 nan 8.270 nan 0.000 0.498 48 G N 1.496 110.261 108.800 -0.058 0.000 2.153 48 G HA2 -0.278 3.671 3.960 -0.019 0.000 0.252 48 G HA3 -0.278 3.671 3.960 -0.019 0.000 0.252 48 G C 0.837 175.731 174.900 -0.009 0.000 0.994 48 G CA 0.464 45.552 45.100 -0.021 0.000 0.698 48 G HN 0.367 nan 8.290 nan 0.000 0.521 49 I N 0.070 120.632 120.570 -0.013 0.000 2.277 49 I HA 0.375 4.533 4.170 -0.019 0.000 0.243 49 I C 1.563 177.687 176.117 0.012 0.000 1.094 49 I CA 1.541 62.825 61.300 -0.026 0.000 1.393 49 I CB -0.092 37.855 38.000 -0.089 0.000 1.078 49 I HN 0.566 nan 8.210 nan 0.000 0.417 50 A N -0.280 122.538 122.820 -0.002 0.000 2.606 50 A HA 0.653 4.961 4.320 -0.019 0.000 0.293 50 A C -1.274 176.370 177.584 0.100 0.000 1.082 50 A CA -0.383 51.697 52.037 0.071 0.000 0.685 50 A CB 1.490 20.412 19.000 -0.131 0.000 1.284 50 A HN -0.160 nan 8.150 nan 0.000 0.408 51 V N 1.930 121.923 119.914 0.132 0.000 2.257 51 V HA 0.456 4.564 4.120 -0.019 0.000 0.269 51 V C -0.605 175.582 176.094 0.155 0.000 1.040 51 V CA 0.125 62.502 62.300 0.129 0.000 0.813 51 V CB -0.156 31.763 31.823 0.159 0.000 1.065 51 V HN 0.593 nan 8.190 nan 0.000 0.457 52 I N 4.284 124.905 120.570 0.085 0.000 2.466 52 I HA 0.575 4.733 4.170 -0.019 0.000 0.289 52 I C -0.473 175.629 176.117 -0.025 0.000 1.026 52 I CA -0.447 60.946 61.300 0.154 0.000 1.078 52 I CB 2.012 40.215 38.000 0.340 0.000 1.249 52 I HN 0.517 nan 8.210 nan 0.000 0.429 53 H N 4.266 123.430 119.070 0.157 0.000 2.797 53 H HA 0.384 4.929 4.556 -0.019 0.000 0.372 53 H C -0.949 174.407 175.328 0.046 0.000 1.168 53 H CA -0.998 55.123 56.048 0.121 0.000 1.163 53 H CB 2.888 32.687 29.762 0.061 0.000 1.778 53 H HN 0.389 nan 8.280 nan 0.000 0.551 54 K N 1.912 122.368 120.400 0.093 0.000 2.276 54 K HA 0.125 4.434 4.320 -0.019 0.000 0.283 54 K C -0.353 176.134 176.600 -0.189 0.000 1.044 54 K CA -0.444 55.654 56.287 -0.315 0.000 0.944 54 K CB 0.686 32.969 32.500 -0.362 0.000 1.012 54 K HN 0.442 nan 8.250 nan 0.000 0.472 55 K N 4.514 124.761 120.400 -0.256 0.000 2.448 55 K HA 0.059 4.367 4.320 -0.019 0.000 0.278 55 K C -2.217 174.306 176.600 -0.128 0.000 1.009 55 K CA -1.263 54.933 56.287 -0.151 0.000 0.995 55 K CB 0.281 32.692 32.500 -0.148 0.000 0.917 55 K HN 0.444 nan 8.250 nan 0.000 0.481 56 P HA 0.007 nan 4.420 nan 0.000 0.272 56 P C -0.853 176.421 177.300 -0.042 0.000 1.223 56 P CA -0.297 62.771 63.100 -0.052 0.000 0.784 56 P CB 0.396 32.073 31.700 -0.039 0.000 0.923 57 T N 3.865 118.412 114.554 -0.013 0.000 2.800 57 T HA 0.094 4.433 4.350 -0.019 0.000 0.283 57 T C -2.034 172.680 174.700 0.024 0.000 0.999 57 T CA -0.395 61.722 62.100 0.029 0.000 1.176 57 T CB -1.012 67.913 68.868 0.095 0.000 0.973 57 T HN 0.326 nan 8.240 nan 0.000 0.519 58 P HA 0.413 nan 4.420 nan 0.000 0.276 58 P C -0.848 176.470 177.300 0.030 0.000 1.243 58 P CA -0.475 62.631 63.100 0.010 0.000 0.768 58 P CB 0.711 32.408 31.700 -0.005 0.000 0.856 59 V N 2.952 122.850 119.914 -0.026 0.000 2.808 59 V HA 0.362 4.470 4.120 -0.019 0.000 0.308 59 V C -1.105 174.956 176.094 -0.055 0.000 1.099 59 V CA -0.790 61.462 62.300 -0.079 0.000 0.920 59 V CB 2.172 33.867 31.823 -0.214 0.000 1.014 59 V HN 0.468 nan 8.190 nan 0.000 0.425 60 Q N 4.865 124.651 119.800 -0.023 0.000 2.314 60 Q HA 0.507 4.836 4.340 -0.019 0.000 0.257 60 Q C -0.857 175.132 176.000 -0.019 0.000 0.975 60 Q CA -0.466 55.343 55.803 0.010 0.000 0.933 60 Q CB 1.060 29.844 28.738 0.077 0.000 1.195 60 Q HN 0.837 nan 8.270 nan 0.000 0.426 61 I N 5.183 125.732 120.570 -0.035 0.000 2.301 61 I HA 0.043 4.202 4.170 -0.019 0.000 0.292 61 I C 0.729 176.830 176.117 -0.026 0.000 1.046 61 I CA -0.329 60.934 61.300 -0.061 0.000 1.282 61 I CB 1.126 39.090 38.000 -0.060 0.000 1.409 61 I HN 0.555 nan 8.210 nan 0.000 0.484 62 V N 5.796 125.689 119.914 -0.036 0.000 2.521 62 V HA 0.143 4.251 4.120 -0.019 0.000 0.239 62 V C 0.954 177.043 176.094 -0.009 0.000 1.053 62 V CA 0.765 63.071 62.300 0.009 0.000 1.073 62 V CB -0.266 31.595 31.823 0.063 0.000 0.746 62 V HN 0.632 nan 8.190 nan 0.000 0.476 63 R N -0.225 120.245 120.500 -0.050 0.000 2.534 63 R HA 0.695 5.023 4.340 -0.019 0.000 0.301 63 R C -1.452 174.788 176.300 -0.101 0.000 0.961 63 R CA -0.215 55.856 56.100 -0.050 0.000 0.871 63 R CB 2.669 32.941 30.300 -0.047 0.000 1.170 63 R HN 0.197 nan 8.270 nan 0.000 0.446 64 V N 1.775 121.619 119.914 -0.117 0.000 2.925 64 V HA 0.488 4.596 4.120 -0.019 0.000 0.311 64 V C -1.529 174.340 176.094 -0.376 0.000 1.104 64 V CA -0.768 61.360 62.300 -0.287 0.000 0.954 64 V CB 2.410 33.996 31.823 -0.396 0.000 1.022 64 V HN 0.666 nan 8.190 nan 0.000 0.427 65 D N 4.083 124.244 120.400 -0.399 0.000 2.181 65 D HA 0.447 5.075 4.640 -0.019 0.000 0.248 65 D C -1.213 174.792 176.300 -0.491 0.000 1.020 65 D CA 0.338 54.162 54.000 -0.293 0.000 0.891 65 D CB 1.444 42.164 40.800 -0.133 0.000 1.187 65 D HN 0.649 nan 8.370 nan 0.000 0.443 66 Y N 0.904 121.193 120.300 -0.019 0.000 2.747 66 Y HA 0.244 4.781 4.550 -0.022 0.000 0.362 66 Y C -1.772 174.119 175.900 -0.015 0.000 1.026 66 Y CA -1.824 56.265 58.100 -0.018 0.000 1.135 66 Y CB 0.330 38.780 38.460 -0.016 0.000 1.175 66 Y HN 0.082 nan 8.280 nan 0.000 0.643 67 P HA -0.019 nan 4.420 nan 0.000 0.270 67 P C 0.523 177.854 177.300 0.051 0.000 1.227 67 P CA -0.199 62.924 63.100 0.039 0.000 0.788 67 P CB 1.369 33.072 31.700 0.004 0.000 0.926 68 K N 2.388 122.808 120.400 0.034 0.000 1.977 68 K HA -0.150 4.158 4.320 -0.019 0.000 0.218 68 K C 0.776 177.391 176.600 0.025 0.000 1.051 68 K CA 1.697 58.001 56.287 0.028 0.000 0.953 68 K CB -0.643 31.868 32.500 0.018 0.000 0.727 68 K HN 0.463 nan 8.250 nan 0.000 0.445 69 R N 1.314 121.824 120.500 0.017 0.000 2.748 69 R HA 0.260 4.589 4.340 -0.019 0.000 0.283 69 R C -0.834 175.473 176.300 0.011 0.000 1.507 69 R CA -0.184 55.925 56.100 0.015 0.000 1.666 69 R CB 0.878 31.184 30.300 0.010 0.000 1.237 69 R HN 0.440 nan 8.270 nan 0.000 0.633 70 S N -1.057 114.651 115.700 0.014 0.000 2.611 70 S HA 0.623 5.082 4.470 -0.019 0.000 0.268 70 S C -0.498 174.103 174.600 0.003 0.000 1.156 70 S CA -1.139 57.064 58.200 0.005 0.000 0.817 70 S CB 1.217 64.416 63.200 -0.002 0.000 1.122 70 S HN 0.290 nan 8.310 nan 0.000 0.466 71 A N 0.556 123.371 122.820 -0.010 0.000 2.520 71 A HA 0.626 4.935 4.320 -0.019 0.000 0.235 71 A C 0.771 178.331 177.584 -0.039 0.000 1.065 71 A CA 0.172 52.199 52.037 -0.018 0.000 0.764 71 A CB -0.703 18.281 19.000 -0.027 0.000 1.002 71 A HN 1.769 nan 8.150 nan 0.000 0.502 72 A N 1.421 124.212 122.820 -0.049 0.000 2.407 72 A HA 0.522 4.830 4.320 -0.019 0.000 0.248 72 A C -0.093 177.389 177.584 -0.170 0.000 1.082 72 A CA -0.140 51.807 52.037 -0.150 0.000 0.785 72 A CB 0.105 18.995 19.000 -0.184 0.000 1.020 72 A HN 1.266 nan 8.150 nan 0.000 0.489 73 V N 3.465 123.241 119.914 -0.231 0.000 2.483 73 V HA 0.281 4.389 4.120 -0.019 0.000 0.297 73 V C -0.284 175.683 176.094 -0.211 0.000 1.027 73 V CA -0.201 61.993 62.300 -0.177 0.000 0.855 73 V CB 1.370 33.112 31.823 -0.135 0.000 0.995 73 V HN 0.717 nan 8.190 nan 0.000 0.424 74 I N 4.548 125.012 120.570 -0.176 0.000 2.379 74 I HA 0.182 4.340 4.170 -0.019 0.000 0.290 74 I C 1.572 177.592 176.117 -0.161 0.000 1.063 74 I CA 0.273 61.467 61.300 -0.177 0.000 1.351 74 I CB 1.520 39.421 38.000 -0.164 0.000 1.410 74 I HN 0.875 nan 8.210 nan 0.000 0.505 75 T N 0.976 115.437 114.554 -0.156 0.000 3.040 75 T HA 0.138 4.476 4.350 -0.019 0.000 0.252 75 T C 0.566 175.174 174.700 -0.154 0.000 1.064 75 T CA 0.021 62.041 62.100 -0.134 0.000 1.110 75 T CB 0.224 69.028 68.868 -0.106 0.000 0.921 75 T HN 0.563 nan 8.240 nan 0.000 0.480 76 E N 0.363 120.455 120.200 -0.180 0.000 2.260 76 E HA 0.615 4.953 4.350 -0.019 0.000 0.266 76 E C -1.659 174.739 176.600 -0.337 0.000 0.887 76 E CA -0.764 55.483 56.400 -0.254 0.000 0.777 76 E CB 1.822 31.424 29.700 -0.162 0.000 1.205 76 E HN 0.481 nan 8.360 nan 0.000 0.414 77 A N 3.556 126.041 122.820 -0.558 0.000 2.610 77 A HA 0.692 5.000 4.320 -0.019 0.000 0.291 77 A C -2.126 174.927 177.584 -0.885 0.000 1.086 77 A CA -0.628 51.072 52.037 -0.561 0.000 0.677 77 A CB 0.968 19.762 19.000 -0.343 0.000 1.278 77 A HN 0.528 nan 8.150 nan 0.000 0.414 78 Y N -0.900 119.289 120.300 -0.186 0.000 2.545 78 Y HA 0.653 5.201 4.550 -0.004 0.000 0.348 78 Y C -0.483 175.279 175.900 -0.229 0.000 1.002 78 Y CA -0.882 57.114 58.100 -0.173 0.000 1.039 78 Y CB 1.433 39.863 38.460 -0.050 0.000 1.271 78 Y HN 0.563 nan 8.280 nan 0.000 0.467 79 F N 2.870 122.897 119.950 0.128 0.000 2.495 79 F HA 0.354 4.869 4.527 -0.021 0.000 0.365 79 F C 0.826 176.653 175.800 0.046 0.000 1.090 79 F CA -0.406 57.627 58.000 0.055 0.000 1.235 79 F CB 0.500 39.519 39.000 0.032 0.000 1.119 79 F HN 0.383 nan 8.300 nan 0.000 0.562 80 R N 2.417 123.024 120.500 0.177 0.000 2.782 80 R HA 0.465 4.794 4.340 -0.019 0.000 0.258 80 R C -0.811 175.508 176.300 0.032 0.000 1.055 80 R CA -1.096 55.049 56.100 0.074 0.000 1.065 80 R CB 0.938 31.251 30.300 0.022 0.000 1.172 80 R HN 0.641 nan 8.270 nan 0.000 0.510 81 Q N 0.671 120.441 119.800 -0.050 0.000 2.286 81 Q HA 0.315 4.643 4.340 -0.019 0.000 0.257 81 Q C -0.810 175.084 176.000 -0.177 0.000 0.941 81 Q CA -0.390 55.334 55.803 -0.133 0.000 0.912 81 Q CB 1.364 29.969 28.738 -0.221 0.000 1.192 81 Q HN 0.691 nan 8.270 nan 0.000 0.410 82 A N 2.661 125.403 122.820 -0.129 0.000 2.450 82 A HA 0.142 4.451 4.320 -0.019 0.000 0.255 82 A C 0.786 178.242 177.584 -0.213 0.000 1.096 82 A CA 0.255 52.230 52.037 -0.103 0.000 0.778 82 A CB 0.420 19.415 19.000 -0.010 0.000 1.031 82 A HN 0.897 nan 8.150 nan 0.000 0.494 83 S N 1.315 116.914 115.700 -0.169 0.000 2.575 83 S HA 0.176 4.634 4.470 -0.019 0.000 0.215 83 S C 0.721 175.309 174.600 -0.021 0.000 0.966 83 S CA 0.759 58.886 58.200 -0.121 0.000 0.911 83 S CB -0.466 62.665 63.200 -0.114 0.000 0.780 83 S HN 1.386 nan 8.310 nan 0.000 0.514 84 T N -0.584 113.896 114.554 -0.124 0.000 2.864 84 T HA 0.620 4.959 4.350 -0.019 0.000 0.289 84 T C 0.082 174.674 174.700 -0.180 0.000 1.082 84 T CA -0.130 61.734 62.100 -0.394 0.000 1.009 84 T CB 1.067 69.485 68.868 -0.749 0.000 1.234 84 T HN 0.287 nan 8.240 nan 0.000 0.526 85 T N -0.619 113.835 114.554 -0.166 0.000 2.726 85 T HA 0.273 4.612 4.350 -0.019 0.000 0.294 85 T C 0.319 174.943 174.700 -0.126 0.000 1.013 85 T CA -0.279 61.797 62.100 -0.041 0.000 0.996 85 T CB 0.068 68.969 68.868 0.054 0.000 1.016 85 T HN 0.556 nan 8.240 nan 0.000 0.529 86 D N -0.692 119.618 120.400 -0.150 0.000 2.249 86 D HA 0.118 4.747 4.640 -0.019 0.000 0.205 86 D C -0.319 175.592 176.300 -0.648 0.000 0.962 86 D CA 1.070 54.856 54.000 -0.357 0.000 0.860 86 D CB -0.014 40.572 40.800 -0.357 0.000 0.955 86 D HN 0.606 nan 8.370 nan 0.000 0.505 87 Y N 0.148 120.169 120.300 -0.464 0.000 2.462 87 Y HA 0.379 4.919 4.550 -0.018 0.000 0.346 87 Y C 0.340 175.908 175.900 -0.554 0.000 0.976 87 Y CA -1.218 56.490 58.100 -0.655 0.000 1.044 87 Y CB 1.760 39.322 38.460 -1.496 0.000 1.230 87 Y HN -0.185 nan 8.280 nan 0.000 0.455 88 N N 0.247 118.850 118.700 -0.162 0.000 3.116 88 N HA 0.792 5.521 4.740 -0.019 0.000 0.244 88 N C -0.707 174.804 175.510 0.001 0.000 1.485 88 N CA -0.146 52.810 53.050 -0.157 0.000 0.884 88 N CB 1.625 40.026 38.487 -0.143 0.000 1.415 88 N HN 0.938 nan 8.380 nan 0.000 0.524 89 G N -1.211 107.568 108.800 -0.035 0.000 2.404 89 G HA2 0.456 4.405 3.960 -0.019 0.000 0.253 89 G HA3 0.456 4.405 3.960 -0.019 0.000 0.253 89 G C -2.097 172.864 174.900 0.103 0.000 1.253 89 G CA 0.086 45.252 45.100 0.109 0.000 0.917 89 G HN 1.229 nan 8.290 nan 0.000 0.480 90 V N -0.079 119.935 119.914 0.166 0.000 2.656 90 V HA 0.836 4.945 4.120 -0.019 0.000 0.307 90 V C -1.891 174.346 176.094 0.238 0.000 1.051 90 V CA -0.801 61.609 62.300 0.185 0.000 0.893 90 V CB 1.730 33.649 31.823 0.161 0.000 0.999 90 V HN 1.380 nan 8.190 nan 0.000 0.426 91 Y N 6.003 126.350 120.300 0.079 0.000 2.361 91 Y HA 0.592 5.130 4.550 -0.019 0.000 0.328 91 Y C 0.387 176.317 175.900 0.050 0.000 1.044 91 Y CA -1.183 56.931 58.100 0.022 0.000 1.085 91 Y CB 1.320 39.786 38.460 0.011 0.000 1.194 91 Y HN 0.834 nan 8.280 nan 0.000 0.438 92 R N 4.236 124.475 120.500 -0.436 0.000 3.416 92 R HA -0.214 4.115 4.340 -0.019 0.000 0.263 92 R C 1.012 177.281 176.300 -0.052 0.000 1.053 92 R CA 1.214 57.068 56.100 -0.410 0.000 0.705 92 R CB -1.616 28.162 30.300 -0.870 0.000 1.124 92 R HN 1.520 nan 8.270 nan 0.000 0.444 93 G N -1.071 107.736 108.800 0.011 0.000 2.179 93 G HA2 -0.344 3.604 3.960 -0.019 0.000 0.260 93 G HA3 -0.344 3.604 3.960 -0.019 0.000 0.260 93 G C 0.033 175.009 174.900 0.127 0.000 0.977 93 G CA 0.789 45.931 45.100 0.070 0.000 0.641 93 G HN 0.261 nan 8.290 nan 0.000 0.533 94 K N -0.408 120.102 120.400 0.184 0.000 2.156 94 K HA 0.469 4.778 4.320 -0.019 0.000 0.254 94 K C -0.611 176.132 176.600 0.239 0.000 0.950 94 K CA -1.055 55.361 56.287 0.214 0.000 0.849 94 K CB 1.728 34.383 32.500 0.260 0.000 1.100 94 K HN 0.155 nan 8.250 nan 0.000 0.434 95 Y N 3.051 123.410 120.300 0.099 0.000 2.436 95 Y HA 0.112 4.650 4.550 -0.020 0.000 0.336 95 Y C -0.341 175.618 175.900 0.099 0.000 1.049 95 Y CA -0.280 57.875 58.100 0.092 0.000 1.294 95 Y CB 0.352 38.844 38.460 0.053 0.000 1.179 95 Y HN 0.295 nan 8.280 nan 0.000 0.520 96 I N 6.614 126.960 120.570 -0.373 0.000 2.441 96 I HA 0.321 4.479 4.170 -0.019 0.000 0.295 96 I C -0.650 175.126 176.117 -0.568 0.000 0.994 96 I CA -0.781 60.366 61.300 -0.256 0.000 1.144 96 I CB 1.529 39.580 38.000 0.084 0.000 1.314 96 I HN 0.627 nan 8.210 nan 0.000 0.445 97 D N 6.996 127.141 120.400 -0.425 0.000 2.966 97 D HA 0.518 5.147 4.640 -0.019 0.000 0.222 97 D C -1.654 174.440 176.300 -0.342 0.000 1.292 97 D CA -0.102 53.670 54.000 -0.379 0.000 0.907 97 D CB 2.185 42.843 40.800 -0.236 0.000 1.621 97 D HN 0.288 nan 8.370 nan 0.000 0.557 98 F N 0.811 120.525 119.950 -0.394 0.000 2.686 98 F HA 0.734 5.251 4.527 -0.018 0.000 0.311 98 F C -1.224 174.526 175.800 -0.084 0.000 1.128 98 F CA -1.057 56.650 58.000 -0.489 0.000 0.946 98 F CB 1.407 39.718 39.000 -1.148 0.000 1.336 98 F HN 0.087 nan 8.300 nan 0.000 0.457 99 E N 1.348 121.674 120.200 0.209 0.000 2.212 99 E HA 0.784 5.122 4.350 -0.019 0.000 0.268 99 E C -1.624 175.190 176.600 0.357 0.000 0.902 99 E CA -0.931 55.629 56.400 0.266 0.000 0.779 99 E CB 2.089 31.954 29.700 0.274 0.000 1.172 99 E HN 1.051 nan 8.360 nan 0.000 0.409 100 A N 4.314 127.330 122.820 0.326 0.000 2.319 100 A HA 0.737 5.045 4.320 -0.019 0.000 0.310 100 A C -1.081 176.599 177.584 0.161 0.000 1.152 100 A CA -0.807 51.381 52.037 0.252 0.000 0.783 100 A CB 0.838 19.991 19.000 0.255 0.000 1.184 100 A HN 0.361 nan 8.150 nan 0.000 0.474 101 K N 1.675 122.153 120.400 0.130 0.000 2.469 101 K HA 0.512 4.820 4.320 -0.019 0.000 0.254 101 K C -0.780 175.993 176.600 0.289 0.000 0.939 101 K CA -0.366 56.008 56.287 0.145 0.000 0.812 101 K CB 2.430 34.965 32.500 0.057 0.000 1.301 101 K HN 0.977 nan 8.250 nan 0.000 0.433 102 E N -0.131 120.197 120.200 0.212 0.000 2.312 102 E HA 0.593 4.932 4.350 -0.019 0.000 0.267 102 E C -1.034 175.496 176.600 -0.118 0.000 0.894 102 E CA -0.797 55.684 56.400 0.135 0.000 0.773 102 E CB 2.318 32.059 29.700 0.068 0.000 1.241 102 E HN 0.281 nan 8.360 nan 0.000 0.432 103 T N 0.299 114.687 114.554 -0.277 0.000 2.912 103 T HA 0.295 4.633 4.350 -0.019 0.000 0.299 103 T C 0.092 174.700 174.700 -0.154 0.000 1.052 103 T CA -0.679 61.171 62.100 -0.416 0.000 0.996 103 T CB 1.535 69.843 68.868 -0.934 0.000 1.070 103 T HN 0.530 nan 8.240 nan 0.000 0.465 104 K N 2.096 122.436 120.400 -0.101 0.000 2.418 104 K HA 0.089 4.397 4.320 -0.019 0.000 0.195 104 K C 0.727 177.342 176.600 0.025 0.000 1.035 104 K CA -0.030 56.248 56.287 -0.015 0.000 1.003 104 K CB -0.018 32.470 32.500 -0.020 0.000 0.793 104 K HN 0.499 nan 8.250 nan 0.000 0.494 105 N N 1.650 120.351 118.700 0.002 0.000 2.407 105 N HA -0.077 4.651 4.740 -0.019 0.000 0.250 105 N C 0.444 176.063 175.510 0.182 0.000 1.236 105 N CA 0.351 53.435 53.050 0.056 0.000 0.879 105 N CB 0.572 39.069 38.487 0.016 0.000 1.088 105 N HN -0.034 nan 8.380 nan 0.000 0.450 106 K N 0.530 120.988 120.400 0.097 0.000 2.361 106 K HA 0.019 4.327 4.320 -0.019 0.000 0.194 106 K C 0.866 177.428 176.600 -0.063 0.000 1.032 106 K CA 0.760 57.075 56.287 0.047 0.000 1.048 106 K CB 0.553 33.058 32.500 0.008 0.000 0.842 106 K HN 0.715 nan 8.250 nan 0.000 0.526 107 T N -3.135 111.410 114.554 -0.015 0.000 2.986 107 T HA 0.427 4.766 4.350 -0.019 0.000 0.264 107 T C 0.275 174.964 174.700 -0.017 0.000 0.964 107 T CA -0.301 61.758 62.100 -0.070 0.000 0.895 107 T CB 0.779 69.618 68.868 -0.048 0.000 1.163 107 T HN 0.029 nan 8.240 nan 0.000 0.517 108 A N 0.566 123.463 122.820 0.129 0.000 2.606 108 A HA 0.709 5.017 4.320 -0.019 0.000 0.293 108 A C -2.098 175.693 177.584 0.345 0.000 1.082 108 A CA -0.889 51.259 52.037 0.185 0.000 0.685 108 A CB 1.069 20.101 19.000 0.054 0.000 1.284 108 A HN 0.330 nan 8.150 nan 0.000 0.408 109 F N 2.165 122.225 119.950 0.184 0.000 2.388 109 F HA 0.574 5.089 4.527 -0.020 0.000 0.358 109 F C -2.328 173.513 175.800 0.068 0.000 1.122 109 F CA -2.036 56.016 58.000 0.085 0.000 1.056 109 F CB 1.999 41.006 39.000 0.010 0.000 1.155 109 F HN 0.253 nan 8.300 nan 0.000 0.461 110 P HA 0.114 nan 4.420 nan 0.000 0.271 110 P C 0.481 177.958 177.300 0.295 0.000 1.220 110 P CA 0.080 63.225 63.100 0.076 0.000 0.768 110 P CB 0.901 32.565 31.700 -0.060 0.000 0.848 111 L N 3.103 124.509 121.223 0.305 0.000 2.478 111 L HA -0.101 4.228 4.340 -0.019 0.000 0.223 111 L C 2.210 179.347 176.870 0.445 0.000 1.140 111 L CA 0.846 55.977 54.840 0.485 0.000 0.842 111 L CB -0.609 41.653 42.059 0.339 0.000 0.953 111 L HN 0.454 nan 8.230 nan 0.000 0.452 112 K N -0.371 120.160 120.400 0.218 0.000 2.360 112 K HA -0.167 4.142 4.320 -0.019 0.000 0.201 112 K C 1.105 177.703 176.600 -0.002 0.000 1.046 112 K CA 1.342 57.702 56.287 0.122 0.000 0.940 112 K CB -0.351 32.185 32.500 0.060 0.000 0.748 112 K HN 0.399 nan 8.250 nan 0.000 0.465 113 N N 0.144 118.813 118.700 -0.051 0.000 2.512 113 N HA -0.001 4.727 4.740 -0.019 0.000 0.183 113 N C -0.338 174.770 175.510 -0.670 0.000 1.073 113 N CA 0.656 53.509 53.050 -0.327 0.000 0.911 113 N CB 0.007 38.305 38.487 -0.315 0.000 0.964 113 N HN 0.113 nan 8.380 nan 0.000 0.447 114 F N 0.188 120.042 119.950 -0.160 0.000 2.470 114 F HA 0.379 4.894 4.527 -0.020 0.000 0.329 114 F C 0.701 176.221 175.800 -0.466 0.000 1.072 114 F CA -0.698 57.137 58.000 -0.276 0.000 0.989 114 F CB 1.163 40.100 39.000 -0.105 0.000 1.193 114 F HN -0.085 nan 8.300 nan 0.000 0.481 115 H N 0.173 119.186 119.070 -0.095 0.000 2.768 115 H HA 0.437 4.983 4.556 -0.016 0.000 0.371 115 H C 0.526 175.466 175.328 -0.646 0.000 1.151 115 H CA -0.503 55.386 56.048 -0.266 0.000 1.165 115 H CB 1.944 31.427 29.762 -0.466 0.000 1.722 115 H HN 0.697 nan 8.280 nan 0.000 0.543 116 A N 2.191 124.809 122.820 -0.336 0.000 1.927 116 A HA -0.252 4.057 4.320 -0.019 0.000 0.220 116 A C 1.947 179.345 177.584 -0.309 0.000 1.185 116 A CA 2.107 53.863 52.037 -0.468 0.000 0.639 116 A CB -1.015 18.082 19.000 0.162 0.000 0.820 116 A HN 0.893 nan 8.150 nan 0.000 0.451 117 H N -1.378 117.669 119.070 -0.039 0.000 2.423 117 H HA -0.074 4.473 4.556 -0.015 0.000 0.297 117 H C 1.837 177.161 175.328 -0.007 0.000 1.075 117 H CA 1.421 57.464 56.048 -0.009 0.000 1.342 117 H CB -0.511 29.255 29.762 0.007 0.000 1.395 117 H HN 0.637 nan 8.280 nan 0.000 0.530 118 Q N 0.444 120.081 119.800 -0.273 0.000 2.079 118 Q HA -0.034 4.295 4.340 -0.019 0.000 0.200 118 Q C 2.537 178.491 176.000 -0.076 0.000 0.974 118 Q CA 1.044 56.807 55.803 -0.067 0.000 0.840 118 Q CB 0.237 28.933 28.738 -0.071 0.000 0.898 118 Q HN 0.380 nan 8.270 nan 0.000 0.430 119 I N 0.690 121.085 120.570 -0.292 0.000 2.226 119 I HA -0.242 3.916 4.170 -0.019 0.000 0.245 119 I C 2.101 178.137 176.117 -0.135 0.000 1.100 119 I CA 1.320 62.433 61.300 -0.312 0.000 1.374 119 I CB -0.890 36.719 38.000 -0.653 0.000 1.057 119 I HN 0.226 nan 8.210 nan 0.000 0.413 120 R N 0.073 120.522 120.500 -0.086 0.000 2.081 120 R HA -0.122 4.207 4.340 -0.019 0.000 0.235 120 R C 1.269 177.598 176.300 0.048 0.000 1.131 120 R CA 0.682 56.785 56.100 0.005 0.000 0.960 120 R CB -1.388 28.940 30.300 0.045 0.000 0.856 120 R HN 0.480 nan 8.270 nan 0.000 0.436 124 Q N 0.946 120.718 119.800 -0.047 0.000 2.167 124 Q HA -0.045 4.283 4.340 -0.019 0.000 0.202 124 Q C 2.114 178.126 176.000 0.021 0.000 0.970 124 Q CA 1.583 57.391 55.803 0.009 0.000 0.855 124 Q CB 0.270 29.009 28.738 0.000 0.000 0.911 124 Q HN 0.072 nan 8.270 nan 0.000 0.438 125 V N -0.045 119.799 119.914 -0.116 0.000 2.307 125 V HA -0.223 3.886 4.120 -0.019 0.000 0.245 125 V C 2.191 178.297 176.094 0.020 0.000 1.045 125 V CA 1.349 63.614 62.300 -0.057 0.000 1.024 125 V CB -0.436 31.346 31.823 -0.068 0.000 0.651 125 V HN 0.181 nan 8.190 nan 0.000 0.449 126 V N 0.580 120.487 119.914 -0.011 0.000 2.255 126 V HA -0.308 3.801 4.120 -0.019 0.000 0.247 126 V C 2.766 178.843 176.094 -0.029 0.000 1.051 126 V CA 2.196 64.490 62.300 -0.010 0.000 1.018 126 V CB -1.305 30.501 31.823 -0.028 0.000 0.641 126 V HN 0.565 nan 8.190 nan 0.000 0.445 127 A N -0.897 121.885 122.820 -0.062 0.000 1.986 127 A HA -0.275 4.034 4.320 -0.019 0.000 0.220 127 A C 1.864 179.296 177.584 -0.253 0.000 1.171 127 A CA 2.259 54.201 52.037 -0.158 0.000 0.640 127 A CB -0.745 18.137 19.000 -0.196 0.000 0.811 127 A HN 0.767 nan 8.150 nan 0.000 0.451 128 H N -2.188 116.854 119.070 -0.047 0.000 2.549 128 H HA 0.387 4.932 4.556 -0.019 0.000 0.279 128 H C 1.299 176.609 175.328 -0.031 0.000 1.018 128 H CA 0.593 56.612 56.048 -0.048 0.000 1.175 128 H CB 0.422 30.138 29.762 -0.077 0.000 1.485 128 H HN 0.615 nan 8.280 nan 0.000 0.543 129 G N 0.029 108.860 108.800 0.053 0.000 2.134 129 G HA2 -0.206 3.742 3.960 -0.019 0.000 0.209 129 G HA3 -0.206 3.742 3.960 -0.019 0.000 0.209 129 G C 0.644 175.586 174.900 0.071 0.000 0.993 129 G CA -0.123 45.002 45.100 0.043 0.000 0.669 129 G HN 0.676 nan 8.290 nan 0.000 0.519 130 G N -0.636 108.227 108.800 0.104 0.000 2.507 130 G HA2 0.587 4.536 3.960 -0.019 0.000 0.271 130 G HA3 0.587 4.536 3.960 -0.019 0.000 0.271 130 G C 0.096 175.034 174.900 0.064 0.000 1.189 130 G CA -0.761 44.448 45.100 0.182 0.000 0.859 130 G HN 0.582 nan 8.290 nan 0.000 0.542 131 I N 0.430 121.001 120.570 0.001 0.000 2.304 131 I HA 0.289 4.447 4.170 -0.019 0.000 0.291 131 I C -0.269 175.765 176.117 -0.138 0.000 1.018 131 I CA -0.241 60.941 61.300 -0.196 0.000 1.260 131 I CB 1.223 39.020 38.000 -0.339 0.000 1.390 131 I HN 0.318 nan 8.210 nan 0.000 0.475 132 C N 8.551 127.810 119.300 -0.069 0.000 2.481 132 C HA 0.798 5.247 4.460 -0.019 0.000 0.324 132 C C -0.632 174.422 174.990 0.108 0.000 1.170 132 C CA -0.481 58.496 59.018 -0.069 0.000 1.361 132 C CB 0.380 28.103 27.740 -0.028 0.000 1.977 132 C HN 0.731 nan 8.230 nan 0.000 0.459 133 F N 3.182 123.191 119.950 0.099 0.000 2.923 133 F HA 0.924 5.440 4.527 -0.018 0.000 0.323 133 F C -0.537 175.351 175.800 0.147 0.000 1.189 133 F CA -0.743 57.333 58.000 0.125 0.000 0.930 133 F CB 0.803 39.897 39.000 0.156 0.000 1.414 133 F HN 0.745 nan 8.300 nan 0.000 0.496 134 A N 0.867 123.949 122.820 0.438 0.000 2.365 134 A HA 0.822 5.130 4.320 -0.019 0.000 0.318 134 A C -1.309 176.486 177.584 0.352 0.000 1.091 134 A CA -0.803 51.434 52.037 0.333 0.000 0.763 134 A CB 1.073 20.208 19.000 0.224 0.000 1.248 134 A HN 0.730 nan 8.150 nan 0.000 0.442 135 I N 2.676 123.398 120.570 0.254 0.000 2.307 135 I HA 0.278 4.437 4.170 -0.019 0.000 0.289 135 I C -0.893 175.270 176.117 0.076 0.000 1.021 135 I CA -0.082 61.293 61.300 0.124 0.000 1.224 135 I CB 0.917 38.907 38.000 -0.017 0.000 1.376 135 I HN 0.437 nan 8.210 nan 0.000 0.470 136 L N 7.211 128.460 121.223 0.043 0.000 2.298 136 L HA 0.546 4.875 4.340 -0.019 0.000 0.284 136 L C -0.075 176.825 176.870 0.049 0.000 1.013 136 L CA -0.543 54.226 54.840 -0.119 0.000 0.824 136 L CB 1.626 43.448 42.059 -0.395 0.000 1.221 136 L HN 0.586 nan 8.230 nan 0.000 0.418 137 R N 3.110 123.669 120.500 0.098 0.000 2.445 137 R HA 0.452 4.780 4.340 -0.019 0.000 0.308 137 R C -1.329 174.987 176.300 0.028 0.000 0.961 137 R CA -0.580 55.590 56.100 0.116 0.000 0.862 137 R CB 1.041 31.401 30.300 0.100 0.000 1.144 137 R HN 0.317 nan 8.270 nan 0.000 0.447 138 F N 3.889 124.003 119.950 0.273 0.000 2.462 138 F HA 0.107 4.623 4.527 -0.018 0.000 0.354 138 F C 1.720 177.579 175.800 0.097 0.000 1.192 138 F CA -0.194 57.914 58.000 0.180 0.000 1.173 138 F CB 1.295 40.406 39.000 0.185 0.000 1.402 138 F HN 0.688 nan 8.300 nan 0.000 0.595 139 S N 1.437 117.234 115.700 0.161 0.000 2.400 139 S HA -0.194 4.264 4.470 -0.019 0.000 0.232 139 S C 1.736 176.392 174.600 0.094 0.000 1.025 139 S CA 0.947 59.208 58.200 0.100 0.000 0.993 139 S CB -0.240 62.992 63.200 0.053 0.000 0.808 139 S HN 0.494 nan 8.310 nan 0.000 0.478 140 L N 0.461 121.749 121.223 0.109 0.000 2.478 140 L HA 0.367 4.696 4.340 -0.019 0.000 0.223 140 L C 1.861 178.779 176.870 0.079 0.000 1.140 140 L CA 1.007 55.894 54.840 0.079 0.000 0.842 140 L CB -0.585 41.515 42.059 0.068 0.000 0.953 140 L HN 0.362 nan 8.230 nan 0.000 0.452 141 L N -1.738 119.558 121.223 0.122 0.000 2.638 141 L HA 0.190 4.518 4.340 -0.019 0.000 0.232 141 L C 0.564 177.479 176.870 0.075 0.000 1.099 141 L CA -0.088 54.806 54.840 0.090 0.000 0.883 141 L CB -0.003 42.112 42.059 0.092 0.000 1.136 141 L HN 0.222 nan 8.230 nan 0.000 0.492 142 N N 2.161 120.913 118.700 0.086 0.000 2.725 142 N HA -0.186 4.542 4.740 -0.019 0.000 0.251 142 N C -0.447 175.087 175.510 0.039 0.000 1.031 142 N CA 0.852 53.933 53.050 0.052 0.000 0.720 142 N CB -0.574 37.921 38.487 0.012 0.000 0.930 142 N HN 0.534 nan 8.380 nan 0.000 0.543 143 E N 0.135 120.402 120.200 0.111 0.000 2.191 143 E HA 0.364 4.703 4.350 -0.019 0.000 0.263 143 E C -0.734 175.882 176.600 0.027 0.000 0.881 143 E CA -0.420 55.995 56.400 0.025 0.000 0.757 143 E CB 1.532 31.311 29.700 0.131 0.000 1.147 143 E HN 0.026 nan 8.360 nan 0.000 0.414 144 T N 2.365 116.767 114.554 -0.254 0.000 2.824 144 T HA 0.487 4.826 4.350 -0.019 0.000 0.282 144 T C -1.178 173.291 174.700 -0.385 0.000 0.993 144 T CA -0.617 61.386 62.100 -0.161 0.000 0.967 144 T CB 0.515 69.340 68.868 -0.071 0.000 0.960 144 T HN 0.255 nan 8.240 nan 0.000 0.441 145 Y N 1.153 121.513 120.300 0.101 0.000 2.442 145 Y HA 0.579 5.117 4.550 -0.019 0.000 0.344 145 Y C -0.314 175.629 175.900 0.071 0.000 0.976 145 Y CA -1.185 56.973 58.100 0.097 0.000 1.040 145 Y CB 1.686 40.226 38.460 0.134 0.000 1.228 145 Y HN 0.550 nan 8.280 nan 0.000 0.451 146 L N 4.592 125.943 121.223 0.214 0.000 2.292 146 L HA 0.640 4.968 4.340 -0.019 0.000 0.284 146 L C -1.516 175.505 176.870 0.253 0.000 1.065 146 L CA -0.800 54.115 54.840 0.125 0.000 0.806 146 L CB 0.736 42.737 42.059 -0.095 0.000 1.175 146 L HN 0.663 nan 8.230 nan 0.000 0.431 147 L N 4.739 126.130 121.223 0.279 0.000 2.376 147 L HA 0.429 4.757 4.340 -0.019 0.000 0.275 147 L C -0.648 176.433 176.870 0.352 0.000 0.987 147 L CA -0.279 54.749 54.840 0.314 0.000 0.828 147 L CB 1.604 43.825 42.059 0.270 0.000 1.249 147 L HN 0.648 nan 8.230 nan 0.000 0.409 148 D N 3.463 124.092 120.400 0.381 0.000 2.488 148 D HA 0.205 4.833 4.640 -0.019 0.000 0.238 148 D C 1.316 177.693 176.300 0.128 0.000 1.138 148 D CA 0.957 55.140 54.000 0.305 0.000 0.873 148 D CB 1.636 42.548 40.800 0.187 0.000 1.183 148 D HN 0.757 nan 8.370 nan 0.000 0.458 149 A N 3.073 125.968 122.820 0.125 0.000 1.997 149 A HA -0.259 4.050 4.320 -0.019 0.000 0.221 149 A C 2.235 179.743 177.584 -0.126 0.000 1.172 149 A CA 2.373 54.409 52.037 -0.001 0.000 0.645 149 A CB -1.120 17.883 19.000 0.004 0.000 0.813 149 A HN 0.717 nan 8.150 nan 0.000 0.454 150 S N -0.278 115.302 115.700 -0.201 0.000 2.372 150 S HA -0.323 4.136 4.470 -0.019 0.000 0.227 150 S C 1.880 176.188 174.600 -0.486 0.000 1.044 150 S CA 1.699 59.692 58.200 -0.344 0.000 1.050 150 S CB -1.020 61.931 63.200 -0.415 0.000 0.901 150 S HN 0.729 nan 8.310 nan 0.000 0.447 151 H N 1.008 119.828 119.070 -0.418 0.000 2.333 151 H HA 0.123 4.668 4.556 -0.019 0.000 0.302 151 H C 2.304 177.100 175.328 -0.888 0.000 1.075 151 H CA 1.371 56.880 56.048 -0.898 0.000 1.348 151 H CB -0.840 28.311 29.762 -1.018 0.000 1.393 151 H HN 0.375 nan 8.280 nan 0.000 0.509 152 L N 1.159 122.211 121.223 -0.285 0.000 2.042 152 L HA -0.126 4.203 4.340 -0.019 0.000 0.210 152 L C 2.293 179.113 176.870 -0.083 0.000 1.076 152 L CA 1.259 56.031 54.840 -0.113 0.000 0.749 152 L CB -0.756 41.180 42.059 -0.204 0.000 0.893 152 L HN 0.113 nan 8.230 nan 0.000 0.432 153 I N -0.814 119.675 120.570 -0.136 0.000 2.252 153 I HA -0.276 3.883 4.170 -0.019 0.000 0.245 153 I C 2.562 178.675 176.117 -0.007 0.000 1.102 153 I CA 1.101 62.370 61.300 -0.052 0.000 1.385 153 I CB -0.617 37.333 38.000 -0.084 0.000 1.064 153 I HN 0.348 nan 8.210 nan 0.000 0.414 154 A N 0.803 123.529 122.820 -0.157 0.000 1.845 154 A HA -0.211 4.097 4.320 -0.019 0.000 0.215 154 A C 2.085 179.657 177.584 -0.021 0.000 1.195 154 A CA 1.437 53.374 52.037 -0.167 0.000 0.616 154 A CB -1.038 17.743 19.000 -0.366 0.000 0.832 154 A HN 0.508 nan 8.150 nan 0.000 0.443 155 W N -1.739 119.584 121.300 0.037 0.000 2.342 155 W HA -0.172 4.476 4.660 -0.020 0.000 0.297 155 W C 2.149 178.705 176.519 0.061 0.000 1.213 155 W CA 0.394 57.762 57.345 0.038 0.000 1.251 155 W CB -1.412 28.069 29.460 0.035 0.000 1.136 155 W HN 0.610 nan 8.180 nan 0.000 0.526 156 W N 1.332 122.721 121.300 0.149 0.000 2.355 156 W HA -0.165 4.483 4.660 -0.020 0.000 0.309 156 W C 2.292 178.852 176.519 0.069 0.000 1.206 156 W CA 1.862 59.257 57.345 0.083 0.000 1.284 156 W CB -0.778 28.692 29.460 0.016 0.000 1.145 156 W HN -0.218 nan 8.180 nan 0.000 0.502 157 N N -0.027 118.813 118.700 0.233 0.000 2.244 157 N HA -0.157 4.571 4.740 -0.019 0.000 0.183 157 N C 1.586 177.109 175.510 0.023 0.000 1.016 157 N CA 1.279 54.398 53.050 0.115 0.000 0.866 157 N CB -0.245 38.313 38.487 0.119 0.000 0.980 157 N HN 0.286 nan 8.380 nan 0.000 0.430 158 K N 1.255 121.685 120.400 0.050 0.000 2.026 158 K HA -0.190 4.119 4.320 -0.019 0.000 0.208 158 K C 2.126 178.704 176.600 -0.037 0.000 1.048 158 K CA 1.027 57.334 56.287 0.034 0.000 0.929 158 K CB -0.152 32.411 32.500 0.105 0.000 0.713 158 K HN 0.232 nan 8.250 nan 0.000 0.439 159 Q N 1.008 120.749 119.800 -0.098 0.000 2.077 159 Q HA -0.241 4.088 4.340 -0.019 0.000 0.206 159 Q C 1.663 177.518 176.000 -0.242 0.000 0.989 159 Q CA 1.653 57.336 55.803 -0.201 0.000 0.853 159 Q CB 0.072 28.600 28.738 -0.350 0.000 0.907 159 Q HN 0.165 nan 8.270 nan 0.000 0.418 160 E N 0.257 120.264 120.200 -0.321 0.000 2.171 160 E HA -0.159 4.179 4.350 -0.019 0.000 0.197 160 E C 1.414 177.949 176.600 -0.109 0.000 0.997 160 E CA 1.237 57.490 56.400 -0.246 0.000 0.810 160 E CB -0.317 29.253 29.700 -0.216 0.000 0.738 160 E HN 0.492 nan 8.360 nan 0.000 0.467 161 A N 0.204 122.982 122.820 -0.070 0.000 2.291 161 A HA 0.368 4.676 4.320 -0.019 0.000 0.220 161 A C 0.995 178.558 177.584 -0.034 0.000 1.262 161 A CA 0.642 52.659 52.037 -0.034 0.000 0.867 161 A CB -0.576 18.417 19.000 -0.013 0.000 0.888 161 A HN 0.160 nan 8.150 nan 0.000 0.487 162 G N -1.200 107.568 108.800 -0.054 0.000 2.502 162 G HA2 0.229 4.178 3.960 -0.019 0.000 0.273 162 G HA3 0.229 4.178 3.960 -0.019 0.000 0.273 162 G C 0.331 175.211 174.900 -0.035 0.000 1.021 162 G CA 0.283 45.357 45.100 -0.044 0.000 1.333 162 G HN 1.422 nan 8.290 nan 0.000 0.508 163 G N 0.053 108.826 108.800 -0.045 0.000 3.086 163 G HA2 0.759 4.708 3.960 -0.019 0.000 0.282 163 G HA3 0.759 4.708 3.960 -0.019 0.000 0.282 163 G C 0.037 174.916 174.900 -0.035 0.000 1.343 163 G CA -1.134 43.950 45.100 -0.026 0.000 0.895 163 G HN 0.634 nan 8.290 nan 0.000 0.557 164 R N 0.167 120.653 120.500 -0.024 0.000 2.570 164 R HA 0.144 4.473 4.340 -0.019 0.000 0.277 164 R C 0.299 176.575 176.300 -0.040 0.000 1.039 164 R CA 0.245 56.325 56.100 -0.033 0.000 1.065 164 R CB 0.791 31.065 30.300 -0.043 0.000 0.964 164 R HN 0.418 nan 8.270 nan 0.000 0.428 165 K N 0.760 121.140 120.400 -0.034 0.000 2.387 165 K HA 0.047 4.356 4.320 -0.019 0.000 0.198 165 K C -0.100 176.510 176.600 0.016 0.000 1.022 165 K CA 0.080 56.353 56.287 -0.024 0.000 1.128 165 K CB 0.511 32.997 32.500 -0.023 0.000 0.853 165 K HN 0.627 nan 8.250 nan 0.000 0.523 166 S N 0.063 115.762 115.700 -0.002 0.000 2.543 166 S HA 0.452 4.911 4.470 -0.019 0.000 0.271 166 S C -0.635 173.921 174.600 -0.074 0.000 1.148 166 S CA -1.071 57.138 58.200 0.016 0.000 0.914 166 S CB 0.903 64.115 63.200 0.020 0.000 1.096 166 S HN 0.104 nan 8.310 nan 0.000 0.471 167 I N 2.536 123.037 120.570 -0.115 0.000 2.371 167 I HA 0.375 4.533 4.170 -0.019 0.000 0.290 167 I C -2.409 173.586 176.117 -0.202 0.000 1.028 167 I CA -2.334 58.734 61.300 -0.386 0.000 1.345 167 I CB 0.749 38.280 38.000 -0.782 0.000 1.407 167 I HN 0.384 nan 8.210 nan 0.000 0.501 168 P HA -0.003 nan 4.420 nan 0.000 0.268 168 P C 0.442 177.674 177.300 -0.113 0.000 1.204 168 P CA -0.257 62.771 63.100 -0.120 0.000 0.768 168 P CB 0.709 32.336 31.700 -0.122 0.000 0.842 169 K N 2.879 123.230 120.400 -0.081 0.000 2.147 169 K HA -0.250 4.058 4.320 -0.019 0.000 0.205 169 K C 1.379 177.851 176.600 -0.212 0.000 1.049 169 K CA 1.688 57.885 56.287 -0.150 0.000 0.936 169 K CB -0.061 32.157 32.500 -0.470 0.000 0.722 169 K HN 0.332 nan 8.250 nan 0.000 0.446 170 Q N 0.492 120.188 119.800 -0.173 0.000 2.170 170 Q HA -0.159 4.170 4.340 -0.019 0.000 0.203 170 Q C 1.782 177.699 176.000 -0.139 0.000 0.976 170 Q CA 1.658 57.370 55.803 -0.153 0.000 0.858 170 Q CB -0.114 28.556 28.738 -0.113 0.000 0.907 170 Q HN 0.385 nan 8.270 nan 0.000 0.433 171 E N 0.494 120.625 120.200 -0.115 0.000 2.106 171 E HA -0.080 4.259 4.350 -0.019 0.000 0.192 171 E C 1.530 178.155 176.600 0.040 0.000 0.984 171 E CA 0.777 57.168 56.400 -0.016 0.000 0.806 171 E CB -0.012 29.666 29.700 -0.036 0.000 0.750 171 E HN 0.404 nan 8.360 nan 0.000 0.458 172 I N 0.418 120.927 120.570 -0.102 0.000 2.353 172 I HA -0.191 3.967 4.170 -0.019 0.000 0.248 172 I C 2.102 178.022 176.117 -0.329 0.000 1.119 172 I CA 0.963 62.206 61.300 -0.093 0.000 1.417 172 I CB -0.163 37.785 38.000 -0.086 0.000 1.078 172 I HN 0.105 nan 8.210 nan 0.000 0.421 173 E N 0.971 120.907 120.200 -0.440 0.000 2.058 173 E HA -0.266 4.072 4.350 -0.019 0.000 0.194 173 E C 2.295 178.752 176.600 -0.238 0.000 0.997 173 E CA 1.478 57.625 56.400 -0.422 0.000 0.801 173 E CB -0.155 29.387 29.700 -0.263 0.000 0.746 173 E HN 0.501 nan 8.360 nan 0.000 0.450 174 R N -0.020 120.340 120.500 -0.234 0.000 2.148 174 R HA -0.075 4.253 4.340 -0.019 0.000 0.223 174 R C 1.569 177.627 176.300 -0.403 0.000 1.088 174 R CA 1.345 57.264 56.100 -0.301 0.000 0.985 174 R CB -0.137 29.960 30.300 -0.338 0.000 0.880 174 R HN 0.270 nan 8.270 nan 0.000 0.451 175 H N 0.003 118.947 119.070 -0.209 0.000 2.639 175 H HA 0.261 4.805 4.556 -0.019 0.000 0.267 175 H C 0.931 176.062 175.328 -0.330 0.000 0.958 175 H CA 0.693 56.520 56.048 -0.368 0.000 1.221 175 H CB 0.579 29.962 29.762 -0.632 0.000 1.446 175 H HN 0.349 nan 8.280 nan 0.000 0.512 176 G N -0.157 108.561 108.800 -0.136 0.000 2.537 176 G HA2 0.300 4.249 3.960 -0.019 0.000 0.297 176 G HA3 0.300 4.249 3.960 -0.019 0.000 0.297 176 G C -0.759 173.962 174.900 -0.299 0.000 1.310 176 G CA -0.363 44.691 45.100 -0.077 0.000 1.027 176 G HN 0.298 nan 8.290 nan 0.000 0.505 177 H N -0.583 118.615 119.070 0.212 0.000 2.689 177 H HA 0.333 4.877 4.556 -0.019 0.000 0.346 177 H C -0.535 174.892 175.328 0.164 0.000 1.037 177 H CA -0.509 55.627 56.048 0.147 0.000 1.234 177 H CB 1.841 31.628 29.762 0.041 0.000 1.572 177 H HN 0.489 nan 8.280 nan 0.000 0.524 178 S N 3.063 118.883 115.700 0.201 0.000 2.549 178 S HA 0.272 4.731 4.470 -0.019 0.000 0.279 178 S C 0.191 174.771 174.600 -0.034 0.000 1.321 178 S CA -0.497 57.687 58.200 -0.026 0.000 1.054 178 S CB -0.152 63.024 63.200 -0.041 0.000 0.899 178 S HN 0.448 nan 8.310 nan 0.000 0.497 179 I N 7.260 127.764 120.570 -0.109 0.000 2.390 179 I HA 0.346 4.504 4.170 -0.019 0.000 0.283 179 I C -1.939 174.123 176.117 -0.091 0.000 1.016 179 I CA -2.103 59.157 61.300 -0.066 0.000 1.151 179 I CB 1.758 39.736 38.000 -0.037 0.000 1.293 179 I HN 0.526 nan 8.210 nan 0.000 0.458 180 P HA 0.231 nan 4.420 nan 0.000 0.274 180 P C -0.620 176.630 177.300 -0.084 0.000 1.237 180 P CA -0.388 62.665 63.100 -0.079 0.000 0.793 180 P CB 1.008 32.672 31.700 -0.060 0.000 0.977 181 L N 1.059 122.223 121.223 -0.099 0.000 2.416 181 L HA 0.518 4.846 4.340 -0.019 0.000 0.272 181 L C 1.315 178.082 176.870 -0.172 0.000 1.161 181 L CA 0.180 54.945 54.840 -0.124 0.000 0.845 181 L CB 0.226 42.210 42.059 -0.125 0.000 1.119 181 L HN 0.563 nan 8.230 nan 0.000 0.464 182 G N 0.778 109.462 108.800 -0.194 0.000 3.105 182 G HA2 0.408 4.356 3.960 -0.019 0.000 0.277 182 G HA3 0.408 4.356 3.960 -0.019 0.000 0.277 182 G C -0.482 174.230 174.900 -0.313 0.000 1.375 182 G CA -0.284 44.672 45.100 -0.240 0.000 0.962 182 G HN 0.471 nan 8.290 nan 0.000 0.541 183 Y N -0.604 119.626 120.300 -0.117 0.000 2.239 183 Y HA 0.268 4.807 4.550 -0.019 0.000 0.293 183 Y C 1.532 177.288 175.900 -0.240 0.000 1.126 183 Y CA 0.646 58.664 58.100 -0.138 0.000 1.128 183 Y CB 0.341 38.739 38.460 -0.103 0.000 1.066 183 Y HN 0.187 nan 8.280 nan 0.000 0.516 184 Q N 1.553 121.282 119.800 -0.118 0.000 2.490 184 Q HA 0.306 4.635 4.340 -0.019 0.000 0.255 184 Q C -2.684 172.960 176.000 -0.593 0.000 0.997 184 Q CA -2.049 53.422 55.803 -0.554 0.000 0.709 184 Q CB 2.062 30.531 28.738 -0.448 0.000 1.255 184 Q HN 0.107 nan 8.270 nan 0.000 0.486 185 P HA 0.280 nan 4.420 nan 0.000 0.281 185 P C 0.170 177.290 177.300 -0.299 0.000 1.281 185 P CA -0.525 62.219 63.100 -0.595 0.000 0.811 185 P CB 1.521 32.883 31.700 -0.563 0.000 1.154 186 R N -0.780 119.578 120.500 -0.236 0.000 2.115 186 R HA -0.056 4.272 4.340 -0.019 0.000 0.239 186 R C 0.468 176.695 176.300 -0.121 0.000 1.133 186 R CA 1.477 57.484 56.100 -0.156 0.000 0.935 186 R CB -0.678 29.556 30.300 -0.111 0.000 0.853 186 R HN 0.444 nan 8.270 nan 0.000 0.433 187 L N 0.890 122.058 121.223 -0.093 0.000 2.324 187 L HA 0.293 4.621 4.340 -0.019 0.000 0.274 187 L C -0.873 175.997 176.870 0.000 0.000 1.012 187 L CA -0.655 54.171 54.840 -0.024 0.000 0.859 187 L CB 1.594 43.676 42.059 0.038 0.000 1.224 187 L HN -0.088 nan 8.230 nan 0.000 0.429 188 D N 2.284 122.674 120.400 -0.017 0.000 2.713 188 D HA 0.016 4.645 4.640 -0.019 0.000 0.229 188 D C 1.089 177.395 176.300 0.010 0.000 1.136 188 D CA -0.282 53.723 54.000 0.009 0.000 1.010 188 D CB 0.295 41.100 40.800 0.007 0.000 1.084 188 D HN 0.504 nan 8.370 nan 0.000 0.495 189 Y N 0.185 120.504 120.300 0.031 0.000 2.421 189 Y HA 0.009 4.548 4.550 -0.019 0.000 0.292 189 Y C 1.635 177.439 175.900 -0.160 0.000 1.136 189 Y CA 0.262 58.296 58.100 -0.110 0.000 1.255 189 Y CB -0.506 37.824 38.460 -0.217 0.000 0.991 189 Y HN 0.167 nan 8.280 nan 0.000 0.552 190 I N 0.549 120.820 120.570 -0.498 0.000 2.500 190 I HA -0.187 3.971 4.170 -0.019 0.000 0.252 190 I C 2.752 178.666 176.117 -0.338 0.000 1.142 190 I CA 1.416 62.336 61.300 -0.634 0.000 1.451 190 I CB -0.521 36.707 38.000 -1.288 0.000 1.093 190 I HN 0.439 nan 8.210 nan 0.000 0.430 191 S N -0.491 115.088 115.700 -0.201 0.000 2.402 191 S HA -0.118 4.341 4.470 -0.019 0.000 0.229 191 S C 2.060 176.625 174.600 -0.058 0.000 1.021 191 S CA 1.588 59.734 58.200 -0.090 0.000 0.974 191 S CB -0.425 62.750 63.200 -0.042 0.000 0.800 191 S HN 0.245 nan 8.310 nan 0.000 0.484 192 V N 1.329 121.201 119.914 -0.070 0.000 2.379 192 V HA -0.059 4.049 4.120 -0.019 0.000 0.245 192 V C 2.598 178.646 176.094 -0.077 0.000 1.044 192 V CA 1.465 63.716 62.300 -0.082 0.000 1.036 192 V CB -0.677 31.093 31.823 -0.089 0.000 0.664 192 V HN 0.440 nan 8.190 nan 0.000 0.453 193 V N 0.093 119.987 119.914 -0.033 0.000 2.332 193 V HA -0.308 3.801 4.120 -0.019 0.000 0.248 193 V C 2.358 178.670 176.094 0.363 0.000 1.055 193 V CA 2.344 64.756 62.300 0.186 0.000 1.038 193 V CB -0.609 31.287 31.823 0.123 0.000 0.651 193 V HN 0.615 nan 8.190 nan 0.000 0.450 194 D N -0.214 120.313 120.400 0.212 0.000 2.117 194 D HA -0.165 4.463 4.640 -0.019 0.000 0.197 194 D C 1.957 178.390 176.300 0.223 0.000 0.987 194 D CA 1.701 55.855 54.000 0.257 0.000 0.829 194 D CB -0.070 40.782 40.800 0.087 0.000 0.961 194 D HN 0.588 nan 8.370 nan 0.000 0.460 195 N N -0.423 118.327 118.700 0.083 0.000 2.142 195 N HA -0.112 4.617 4.740 -0.019 0.000 0.186 195 N C 1.951 177.425 175.510 -0.060 0.000 1.023 195 N CA 0.690 53.748 53.050 0.013 0.000 0.852 195 N CB 0.204 38.668 38.487 -0.038 0.000 0.998 195 N HN -0.043 nan 8.380 nan 0.000 0.424 196 V N -0.367 119.439 119.914 -0.180 0.000 2.379 196 V HA -0.158 3.950 4.120 -0.019 0.000 0.245 196 V C 0.889 176.718 176.094 -0.443 0.000 1.044 196 V CA 1.500 63.522 62.300 -0.463 0.000 1.036 196 V CB -0.500 30.815 31.823 -0.846 0.000 0.664 196 V HN 0.375 nan 8.190 nan 0.000 0.453 197 Y N -2.471 117.837 120.300 0.014 0.000 2.467 197 Y HA 0.465 5.003 4.550 -0.019 0.000 0.250 197 Y C 0.535 176.220 175.900 -0.359 0.000 1.155 197 Y CA -0.488 57.534 58.100 -0.130 0.000 1.249 197 Y CB 0.343 38.718 38.460 -0.142 0.000 1.146 197 Y HN 0.134 nan 8.280 nan 0.000 0.524 198 F N 0.000 120.024 119.950 0.123 0.000 2.286 198 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 198 F CA 0.000 58.048 58.000 0.080 0.000 1.383 198 F CB 0.000 39.051 39.000 0.085 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574