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 3gve_1_B DATA FIRST_RESID 5 DATA SEQUENCE PQVHLSILAT TDIHANXXDY DYYSDKETAD FGLARTAQLI QKHREQNPNT DATA SEQUENCE LLVDNGDLIQ GNPLGEYAVK YQKDDIISGT KTHPIISVXN ALKYDAGTLG DATA SEQUENCE NHEFNYGLDF LDGTIKGADF PIVNANVKTT SGENRYTPYV INEKTLIDEN DATA SEQUENCE GNEQKVKVGY IGFVPPQIXT WDKKNLEGQV QVQDIVESAN ETIPKXKAEG DATA SEQUENCE ADVIIALAHT GIEKQAQSSG AENAVFDLAT KTKGIDAIIS GHQHGLFPSA DATA SEQUENCE EYAGVAQFNV EKGTINGIPV VXPSSWGKYL GVIDLKLEKA DGSWKVADSK DATA SEQUENCE GSIESIAGNV TSRNETVTNT IQQTHQNTLE YVRK 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.359 177.300 0.098 0.000 1.155 5 P CA 0.000 63.131 63.100 0.051 0.000 0.800 5 P CB 0.000 31.731 31.700 0.051 0.000 0.726 6 Q N 0.231 120.093 119.800 0.104 0.000 2.193 6 Q HA 0.715 5.053 4.340 -0.002 0.000 0.246 6 Q C -0.700 175.403 176.000 0.171 0.000 0.959 6 Q CA -1.106 54.785 55.803 0.147 0.000 0.904 6 Q CB 2.177 30.974 28.738 0.099 0.000 1.238 6 Q HN 0.192 nan 8.270 nan 0.000 0.469 7 V N 0.972 121.003 119.914 0.195 0.000 2.384 7 V HA 0.145 4.264 4.120 -0.002 0.000 0.287 7 V C -0.581 175.590 176.094 0.128 0.000 1.020 7 V CA -0.565 61.804 62.300 0.116 0.000 0.850 7 V CB 1.183 33.001 31.823 -0.008 0.000 0.987 7 V HN 0.693 nan 8.190 nan 0.000 0.436 8 H N 5.528 124.602 119.070 0.008 0.000 2.761 8 H HA 0.515 5.070 4.556 -0.002 0.000 0.284 8 H C -1.009 174.307 175.328 -0.020 0.000 1.105 8 H CA -0.857 55.192 56.048 0.002 0.000 1.352 8 H CB 1.133 30.903 29.762 0.013 0.000 1.423 8 H HN 0.510 nan 8.280 nan 0.000 0.464 9 L N 4.619 125.928 121.223 0.143 0.000 2.307 9 L HA 0.343 4.682 4.340 -0.002 0.000 0.284 9 L C -0.750 176.124 176.870 0.005 0.000 1.023 9 L CA -0.134 54.695 54.840 -0.018 0.000 0.810 9 L CB 1.813 43.845 42.059 -0.045 0.000 1.231 9 L HN 0.469 nan 8.230 nan 0.000 0.423 10 S N 5.126 120.774 115.700 -0.087 0.000 2.482 10 S HA 0.749 5.217 4.470 -0.002 0.000 0.303 10 S C -0.689 173.893 174.600 -0.030 0.000 1.091 10 S CA -0.574 57.602 58.200 -0.040 0.000 1.057 10 S CB 0.620 63.764 63.200 -0.094 0.000 1.031 10 S HN 0.518 nan 8.310 nan 0.000 0.485 11 I N 5.215 125.780 120.570 -0.008 0.000 2.389 11 I HA 0.411 4.580 4.170 -0.002 0.000 0.288 11 I C -0.723 175.375 176.117 -0.031 0.000 0.999 11 I CA -0.531 60.765 61.300 -0.007 0.000 1.129 11 I CB 1.505 39.520 38.000 0.025 0.000 1.288 11 I HN 0.400 nan 8.210 nan 0.000 0.444 12 L N 6.012 127.197 121.223 -0.062 0.000 2.309 12 L HA 0.881 5.220 4.340 -0.002 0.000 0.282 12 L C -0.012 176.822 176.870 -0.060 0.000 1.036 12 L CA -0.604 54.180 54.840 -0.094 0.000 0.806 12 L CB 1.665 43.643 42.059 -0.135 0.000 1.220 12 L HN 0.680 nan 8.230 nan 0.000 0.429 13 A N 1.374 124.183 122.820 -0.018 0.000 2.455 13 A HA 0.779 5.097 4.320 -0.002 0.000 0.300 13 A C -0.374 177.263 177.584 0.088 0.000 1.040 13 A CA -0.511 51.555 52.037 0.048 0.000 0.697 13 A CB 1.796 20.836 19.000 0.067 0.000 1.265 13 A HN 0.685 nan 8.150 nan 0.000 0.407 14 T N -1.042 113.601 114.554 0.148 0.000 2.940 14 T HA 0.856 5.204 4.350 -0.002 0.000 0.288 14 T C -0.161 174.619 174.700 0.134 0.000 1.033 14 T CA -0.634 61.558 62.100 0.154 0.000 1.033 14 T CB 1.905 70.892 68.868 0.199 0.000 1.079 14 T HN 1.026 nan 8.240 nan 0.000 0.496 15 T N -0.035 114.594 114.554 0.124 0.000 2.889 15 T HA 0.384 4.732 4.350 -0.002 0.000 0.315 15 T C -1.244 173.522 174.700 0.109 0.000 1.291 15 T CA -0.397 61.778 62.100 0.125 0.000 1.028 15 T CB 0.837 69.783 68.868 0.129 0.000 1.235 15 T HN 0.848 nan 8.240 nan 0.000 0.491 16 D N 2.209 122.675 120.400 0.111 0.000 2.708 16 D HA -0.151 4.487 4.640 -0.002 0.000 0.236 16 D C 1.338 177.698 176.300 0.100 0.000 1.146 16 D CA 0.568 54.599 54.000 0.052 0.000 0.662 16 D CB -0.575 40.273 40.800 0.081 0.000 1.059 16 D HN 0.586 nan 8.370 nan 0.000 0.428 17 I N -0.146 120.441 120.570 0.029 0.000 2.286 17 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 17 I C 1.065 177.198 176.117 0.026 0.000 1.115 17 I CA 1.011 62.353 61.300 0.070 0.000 1.392 17 I CB -0.218 37.798 38.000 0.026 0.000 1.065 17 I HN 0.338 nan 8.210 nan 0.000 0.418 18 H N 0.002 119.059 119.070 -0.022 0.000 2.756 18 H HA -0.197 4.357 4.556 -0.002 0.000 0.315 18 H C 1.181 176.410 175.328 -0.165 0.000 1.210 18 H CA 0.606 56.595 56.048 -0.097 0.000 1.150 18 H CB -1.309 28.385 29.762 -0.113 0.000 1.463 18 H HN 0.585 nan 8.280 nan 0.000 0.427 19 A N -1.097 121.720 122.820 -0.004 0.000 2.979 19 A HA -0.330 3.989 4.320 -0.002 0.000 0.260 19 A C 0.806 178.415 177.584 0.042 0.000 1.282 19 A CA 1.672 53.732 52.037 0.039 0.000 0.971 19 A CB -1.909 17.149 19.000 0.097 0.000 1.124 19 A HN 0.732 nan 8.150 nan 0.000 0.826 24 Y N 0.675 120.733 120.300 -0.403 0.000 2.479 24 Y HA 0.418 4.966 4.550 -0.002 0.000 0.338 24 Y C -1.525 174.210 175.900 -0.275 0.000 1.055 24 Y CA -0.844 57.036 58.100 -0.367 0.000 1.023 24 Y CB 2.214 40.415 38.460 -0.432 0.000 1.287 24 Y HN 0.051 nan 8.280 nan 0.000 0.447 25 D N 3.800 123.910 120.400 -0.483 0.000 2.412 25 D HA 0.141 4.779 4.640 -0.002 0.000 0.224 25 D C -0.172 175.943 176.300 -0.307 0.000 1.093 25 D CA -0.010 53.885 54.000 -0.175 0.000 0.850 25 D CB 0.493 41.283 40.800 -0.018 0.000 1.046 25 D HN 0.546 nan 8.370 nan 0.000 0.507 26 Y N 2.590 122.821 120.300 -0.115 0.000 2.439 26 Y HA -0.112 4.436 4.550 -0.002 0.000 0.292 26 Y C 1.151 176.948 175.900 -0.173 0.000 1.130 26 Y CA 0.750 58.797 58.100 -0.088 0.000 1.254 26 Y CB -0.313 38.032 38.460 -0.190 0.000 1.000 26 Y HN 0.507 nan 8.280 nan 0.000 0.554 27 Y N -0.860 119.565 120.300 0.207 0.000 2.206 27 Y HA -0.159 4.390 4.550 -0.002 0.000 0.292 27 Y C 2.603 178.548 175.900 0.076 0.000 1.123 27 Y CA 1.017 59.194 58.100 0.129 0.000 1.142 27 Y CB -1.082 37.447 38.460 0.115 0.000 1.006 27 Y HN 0.070 nan 8.280 nan 0.000 0.518 28 S N -1.248 114.551 115.700 0.166 0.000 2.562 28 S HA -0.002 4.467 4.470 -0.002 0.000 0.221 28 S C 0.344 174.948 174.600 0.006 0.000 0.975 28 S CA 0.543 58.786 58.200 0.072 0.000 0.918 28 S CB -0.358 62.866 63.200 0.040 0.000 0.772 28 S HN 0.428 nan 8.310 nan 0.000 0.531 29 D N 1.143 121.531 120.400 -0.020 0.000 2.746 29 D HA -0.130 4.508 4.640 -0.002 0.000 0.241 29 D C -0.664 175.531 176.300 -0.174 0.000 1.140 29 D CA 0.908 54.912 54.000 0.007 0.000 0.707 29 D CB -1.319 39.544 40.800 0.106 0.000 1.034 29 D HN 0.667 nan 8.370 nan 0.000 0.423 30 K N 0.286 120.325 120.400 -0.602 0.000 2.527 30 K HA 0.295 4.614 4.320 -0.002 0.000 0.260 30 K C -0.274 175.747 176.600 -0.966 0.000 0.937 30 K CA -0.874 55.076 56.287 -0.561 0.000 0.826 30 K CB 1.825 34.169 32.500 -0.260 0.000 1.359 30 K HN 0.128 nan 8.250 nan 0.000 0.434 31 E N 1.315 121.194 120.200 -0.536 0.000 2.442 31 E HA 0.009 4.358 4.350 -0.002 0.000 0.262 31 E C -0.909 175.515 176.600 -0.294 0.000 1.004 31 E CA 0.554 56.768 56.400 -0.310 0.000 0.928 31 E CB 0.868 30.524 29.700 -0.072 0.000 0.937 31 E HN 0.443 nan 8.360 nan 0.000 0.446 32 T N 1.800 116.158 114.554 -0.326 0.000 2.907 32 T HA 0.581 4.930 4.350 -0.002 0.000 0.292 32 T C -0.015 174.514 174.700 -0.283 0.000 1.043 32 T CA 0.020 61.932 62.100 -0.313 0.000 1.003 32 T CB 1.513 70.111 68.868 -0.450 0.000 1.084 32 T HN 0.468 nan 8.240 nan 0.000 0.483 33 A N 1.793 124.500 122.820 -0.187 0.000 2.308 33 A HA 0.273 4.592 4.320 -0.002 0.000 0.217 33 A C 1.266 178.780 177.584 -0.116 0.000 1.216 33 A CA 0.235 52.190 52.037 -0.136 0.000 0.864 33 A CB -0.058 18.895 19.000 -0.079 0.000 0.902 33 A HN 0.790 nan 8.150 nan 0.000 0.499 34 D N -0.784 119.533 120.400 -0.138 0.000 2.354 34 D HA 0.237 4.876 4.640 -0.002 0.000 0.209 34 D C 0.193 176.600 176.300 0.179 0.000 1.015 34 D CA 0.757 54.773 54.000 0.028 0.000 0.867 34 D CB 0.211 41.092 40.800 0.135 0.000 0.933 34 D HN 0.561 nan 8.370 nan 0.000 0.520 35 F N -1.827 118.186 119.950 0.106 0.000 2.831 35 F HA 0.656 5.182 4.527 -0.002 0.000 0.318 35 F C -0.393 175.473 175.800 0.110 0.000 1.174 35 F CA -1.041 57.054 58.000 0.158 0.000 0.918 35 F CB 0.964 40.161 39.000 0.328 0.000 1.364 35 F HN -0.071 nan 8.300 nan 0.000 0.475 36 G N 0.656 109.739 108.800 0.472 0.000 2.885 36 G HA2 0.190 4.148 3.960 -0.002 0.000 0.685 36 G HA3 0.190 4.148 3.960 -0.002 0.000 0.685 36 G C -0.675 174.323 174.900 0.162 0.000 1.216 36 G CA -0.444 44.829 45.100 0.288 0.000 0.790 36 G HN 1.549 nan 8.290 nan 0.000 0.631 37 L N 2.068 123.373 121.223 0.136 0.000 2.187 37 L HA 0.201 4.539 4.340 -0.002 0.000 0.213 37 L C 2.893 179.806 176.870 0.072 0.000 1.100 37 L CA 3.428 58.332 54.840 0.107 0.000 0.765 37 L CB -0.631 41.486 42.059 0.097 0.000 0.904 37 L HN 1.432 nan 8.230 nan 0.000 0.437 38 A N -0.773 122.072 122.820 0.042 0.000 2.019 38 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 38 A C 2.432 180.023 177.584 0.011 0.000 1.164 38 A CA 1.630 53.673 52.037 0.011 0.000 0.644 38 A CB -0.407 18.576 19.000 -0.028 0.000 0.805 38 A HN 0.513 nan 8.150 nan 0.000 0.449 39 R N -1.239 119.272 120.500 0.019 0.000 2.090 39 R HA -0.012 4.326 4.340 -0.002 0.000 0.219 39 R C 2.155 178.475 176.300 0.033 0.000 1.100 39 R CA 1.490 57.598 56.100 0.014 0.000 0.991 39 R CB -0.521 29.781 30.300 0.004 0.000 0.893 39 R HN 0.509 nan 8.270 nan 0.000 0.443 40 T N 1.070 115.660 114.554 0.060 0.000 2.881 40 T HA -0.112 4.236 4.350 -0.002 0.000 0.270 40 T C 1.935 176.669 174.700 0.057 0.000 1.068 40 T CA 1.224 63.365 62.100 0.068 0.000 1.131 40 T CB -0.175 68.754 68.868 0.102 0.000 0.871 40 T HN 0.292 nan 8.240 nan 0.000 0.479 41 A N 1.417 124.268 122.820 0.053 0.000 2.070 41 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 41 A C 2.404 180.002 177.584 0.023 0.000 1.159 41 A CA 0.903 52.963 52.037 0.038 0.000 0.656 41 A CB -0.376 18.650 19.000 0.043 0.000 0.800 41 A HN 0.327 nan 8.150 nan 0.000 0.453 42 Q N -0.149 119.665 119.800 0.023 0.000 2.119 42 Q HA -0.048 4.291 4.340 -0.002 0.000 0.201 42 Q C 2.124 178.142 176.000 0.029 0.000 0.972 42 Q CA 1.141 56.952 55.803 0.015 0.000 0.847 42 Q CB -0.456 28.285 28.738 0.005 0.000 0.903 42 Q HN 0.733 nan 8.270 nan 0.000 0.433 43 L N 0.056 121.310 121.223 0.052 0.000 2.093 43 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 43 L C 2.411 179.375 176.870 0.156 0.000 1.085 43 L CA 0.747 55.657 54.840 0.116 0.000 0.755 43 L CB -0.482 41.652 42.059 0.125 0.000 0.904 43 L HN 0.146 nan 8.230 nan 0.000 0.435 44 I N -0.293 120.320 120.570 0.073 0.000 2.163 44 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 44 I C 2.745 178.881 176.117 0.032 0.000 1.085 44 I CA 1.266 62.584 61.300 0.029 0.000 1.347 44 I CB -0.244 37.730 38.000 -0.042 0.000 1.044 44 I HN 0.305 nan 8.210 nan 0.000 0.408 45 Q N 1.659 121.468 119.800 0.014 0.000 2.061 45 Q HA -0.274 4.065 4.340 -0.002 0.000 0.204 45 Q C 2.093 178.090 176.000 -0.005 0.000 0.984 45 Q CA 2.052 57.854 55.803 -0.002 0.000 0.846 45 Q CB -0.305 28.429 28.738 -0.007 0.000 0.902 45 Q HN 0.368 nan 8.270 nan 0.000 0.421 46 K N -1.230 119.167 120.400 -0.006 0.000 2.032 46 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 46 K C 2.087 178.618 176.600 -0.116 0.000 1.048 46 K CA 1.605 57.851 56.287 -0.069 0.000 0.927 46 K CB -0.309 32.129 32.500 -0.103 0.000 0.712 46 K HN 0.443 nan 8.250 nan 0.000 0.441 47 H N 0.143 119.198 119.070 -0.026 0.000 2.389 47 H HA -0.028 4.527 4.556 -0.002 0.000 0.299 47 H C 2.261 177.561 175.328 -0.046 0.000 1.081 47 H CA 1.358 57.389 56.048 -0.029 0.000 1.345 47 H CB 0.132 29.879 29.762 -0.025 0.000 1.393 47 H HN 0.241 nan 8.280 nan 0.000 0.520 48 R N 0.822 121.351 120.500 0.048 0.000 2.105 48 R HA -0.123 4.215 4.340 -0.002 0.000 0.239 48 R C 2.109 178.394 176.300 -0.025 0.000 1.135 48 R CA 1.151 57.246 56.100 -0.008 0.000 0.967 48 R CB -0.036 30.248 30.300 -0.026 0.000 0.861 48 R HN 0.492 nan 8.270 nan 0.000 0.442 49 E N 0.231 120.412 120.200 -0.030 0.000 2.268 49 E HA -0.193 4.155 4.350 -0.002 0.000 0.195 49 E C 1.775 178.351 176.600 -0.041 0.000 0.995 49 E CA 0.853 57.231 56.400 -0.037 0.000 0.836 49 E CB 0.122 29.797 29.700 -0.042 0.000 0.763 49 E HN 0.425 nan 8.360 nan 0.000 0.491 50 Q N -0.182 119.591 119.800 -0.047 0.000 2.354 50 Q HA 0.040 4.378 4.340 -0.002 0.000 0.203 50 Q C 0.182 176.157 176.000 -0.041 0.000 0.933 50 Q CA 0.263 56.042 55.803 -0.041 0.000 0.901 50 Q CB 0.441 29.149 28.738 -0.050 0.000 1.007 50 Q HN -0.033 nan 8.270 nan 0.000 0.495 51 N N -0.732 117.931 118.700 -0.062 0.000 2.542 51 N HA 0.152 4.891 4.740 -0.002 0.000 0.288 51 N C -2.540 172.914 175.510 -0.093 0.000 1.115 51 N CA -1.675 51.308 53.050 -0.112 0.000 0.924 51 N CB 1.703 40.047 38.487 -0.238 0.000 1.526 51 N HN -0.296 nan 8.380 nan 0.000 0.515 52 P HA -0.023 nan 4.420 nan 0.000 0.218 52 P C -0.390 176.868 177.300 -0.070 0.000 1.148 52 P CA 1.041 64.106 63.100 -0.058 0.000 0.822 52 P CB 0.178 31.854 31.700 -0.040 0.000 0.784 53 N N 0.256 118.898 118.700 -0.097 0.000 3.050 53 N HA 0.075 4.814 4.740 -0.002 0.000 0.289 53 N C -0.442 175.001 175.510 -0.112 0.000 1.209 53 N CA 0.615 53.605 53.050 -0.101 0.000 1.154 53 N CB -0.462 37.959 38.487 -0.111 0.000 1.444 53 N HN 0.034 nan 8.380 nan 0.000 0.529 54 T N 1.301 115.804 114.554 -0.084 0.000 2.841 54 T HA 0.494 4.843 4.350 -0.002 0.000 0.285 54 T C 0.314 174.976 174.700 -0.062 0.000 0.991 54 T CA -0.505 61.548 62.100 -0.077 0.000 0.966 54 T CB 1.510 70.335 68.868 -0.071 0.000 0.962 54 T HN 0.072 nan 8.240 nan 0.000 0.438 55 L N 3.101 124.295 121.223 -0.048 0.000 2.334 55 L HA 0.759 5.098 4.340 -0.002 0.000 0.272 55 L C -0.916 175.901 176.870 -0.088 0.000 1.020 55 L CA -1.238 53.584 54.840 -0.030 0.000 0.812 55 L CB 1.553 43.650 42.059 0.063 0.000 1.264 55 L HN 0.365 nan 8.230 nan 0.000 0.439 56 L N 3.367 124.491 121.223 -0.165 0.000 2.406 56 L HA 0.732 5.070 4.340 -0.002 0.000 0.272 56 L C -0.742 175.951 176.870 -0.295 0.000 0.980 56 L CA -0.443 54.201 54.840 -0.328 0.000 0.831 56 L CB 1.876 43.584 42.059 -0.586 0.000 1.253 56 L HN 0.373 nan 8.230 nan 0.000 0.406 57 V N 0.992 120.837 119.914 -0.115 0.000 2.962 57 V HA 0.769 4.888 4.120 -0.002 0.000 0.313 57 V C -1.220 175.027 176.094 0.256 0.000 1.099 57 V CA -0.631 61.711 62.300 0.070 0.000 0.971 57 V CB 1.994 33.853 31.823 0.061 0.000 1.028 57 V HN 0.825 nan 8.190 nan 0.000 0.430 58 D N 1.536 122.056 120.400 0.201 0.000 2.248 58 D HA 0.451 5.089 4.640 -0.002 0.000 0.246 58 D C 0.072 176.414 176.300 0.069 0.000 1.027 58 D CA -0.435 53.626 54.000 0.101 0.000 0.853 58 D CB 2.168 42.866 40.800 -0.170 0.000 1.243 58 D HN 0.688 nan 8.370 nan 0.000 0.462 59 N N 1.746 120.509 118.700 0.104 0.000 2.235 59 N HA 0.305 5.044 4.740 -0.002 0.000 0.209 59 N C 0.005 175.654 175.510 0.233 0.000 1.122 59 N CA 0.625 53.771 53.050 0.160 0.000 0.845 59 N CB 0.351 38.945 38.487 0.179 0.000 1.004 59 N HN 0.673 nan 8.380 nan 0.000 0.499 60 G N 0.043 108.894 108.800 0.085 0.000 2.685 60 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.387 60 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.387 60 G C -0.833 174.027 174.900 -0.067 0.000 1.324 60 G CA -0.385 44.688 45.100 -0.044 0.000 0.878 60 G HN 0.254 nan 8.290 nan 0.000 0.527 61 D N -1.984 118.266 120.400 -0.250 0.000 2.697 61 D HA -0.138 4.501 4.640 -0.002 0.000 0.238 61 D C 1.159 177.237 176.300 -0.371 0.000 1.152 61 D CA 1.499 55.332 54.000 -0.279 0.000 0.666 61 D CB -0.772 39.932 40.800 -0.160 0.000 1.037 61 D HN 1.126 nan 8.370 nan 0.000 0.423 62 L N 0.024 121.117 121.223 -0.217 0.000 2.349 62 L HA 0.289 4.627 4.340 -0.002 0.000 0.200 62 L C 1.830 178.630 176.870 -0.116 0.000 1.064 62 L CA 0.772 55.513 54.840 -0.165 0.000 0.821 62 L CB 0.063 42.025 42.059 -0.162 0.000 1.027 62 L HN 0.354 nan 8.230 nan 0.000 0.476 63 I N -2.271 118.238 120.570 -0.101 0.000 3.883 63 I HA 0.199 4.367 4.170 -0.002 0.000 0.326 63 I C 0.420 176.622 176.117 0.142 0.000 1.283 63 I CA 0.019 61.296 61.300 -0.038 0.000 1.161 63 I CB 0.040 37.952 38.000 -0.147 0.000 1.012 63 I HN 0.220 nan 8.210 nan 0.000 0.421 64 Q N 1.361 121.222 119.800 0.102 0.000 2.397 64 Q HA 0.525 4.864 4.340 -0.002 0.000 0.275 64 Q C -0.006 176.096 176.000 0.169 0.000 1.090 64 Q CA 0.227 56.114 55.803 0.140 0.000 0.809 64 Q CB 2.400 31.130 28.738 -0.012 0.000 1.362 64 Q HN 0.392 nan 8.270 nan 0.000 0.431 65 G N 3.023 111.904 108.800 0.136 0.000 3.259 65 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.217 65 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.217 65 G C -0.339 174.607 174.900 0.077 0.000 0.993 65 G CA 0.308 45.447 45.100 0.065 0.000 0.836 65 G HN 0.727 nan 8.290 nan 0.000 0.514 66 N N -0.107 118.653 118.700 0.100 0.000 2.831 66 N HA 0.649 5.388 4.740 -0.002 0.000 0.276 66 N C -2.557 173.007 175.510 0.090 0.000 1.416 66 N CA -1.607 51.510 53.050 0.113 0.000 0.799 66 N CB 1.163 39.668 38.487 0.029 0.000 1.554 66 N HN -0.139 nan 8.380 nan 0.000 0.541 67 P HA 0.006 nan 4.420 nan 0.000 0.222 67 P C 1.432 178.660 177.300 -0.121 0.000 1.147 67 P CA 0.602 63.690 63.100 -0.020 0.000 0.790 67 P CB 0.264 31.872 31.700 -0.153 0.000 0.780 68 L N -0.762 120.294 121.223 -0.278 0.000 2.056 68 L HA -0.037 4.302 4.340 -0.002 0.000 0.207 68 L C 2.267 179.177 176.870 0.066 0.000 1.078 68 L CA 1.963 56.722 54.840 -0.135 0.000 0.749 68 L CB -1.167 40.873 42.059 -0.032 0.000 0.901 68 L HN -0.007 nan 8.230 nan 0.000 0.433 69 G N -0.972 107.905 108.800 0.129 0.000 2.422 69 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 69 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 69 G C 1.357 176.349 174.900 0.153 0.000 1.146 69 G CA 0.831 46.077 45.100 0.243 0.000 0.769 69 G HN 0.490 nan 8.290 nan 0.000 0.547 70 E N -0.773 119.480 120.200 0.089 0.000 2.072 70 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 70 E C 2.047 178.490 176.600 -0.261 0.000 0.985 70 E CA 0.810 57.178 56.400 -0.053 0.000 0.801 70 E CB -0.270 29.507 29.700 0.128 0.000 0.750 70 E HN 0.549 nan 8.360 nan 0.000 0.452 71 Y N 1.372 121.440 120.300 -0.387 0.000 2.128 71 Y HA -0.293 4.255 4.550 -0.002 0.000 0.284 71 Y C 2.181 177.920 175.900 -0.268 0.000 1.154 71 Y CA 1.645 59.433 58.100 -0.519 0.000 1.149 71 Y CB -0.392 37.771 38.460 -0.494 0.000 0.976 71 Y HN 0.007 nan 8.280 nan 0.000 0.505 72 A N -0.618 122.092 122.820 -0.183 0.000 1.877 72 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 72 A C 2.425 179.831 177.584 -0.295 0.000 1.186 72 A CA 1.968 53.860 52.037 -0.242 0.000 0.620 72 A CB -1.510 17.321 19.000 -0.282 0.000 0.822 72 A HN 0.429 nan 8.150 nan 0.000 0.443 73 V N -0.168 119.481 119.914 -0.443 0.000 2.427 73 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 73 V C 2.338 178.075 176.094 -0.595 0.000 1.051 73 V CA 2.508 64.312 62.300 -0.827 0.000 1.048 73 V CB -0.492 30.408 31.823 -1.538 0.000 0.666 73 V HN 0.607 nan 8.190 nan 0.000 0.456 74 K N -1.198 118.889 120.400 -0.522 0.000 2.031 74 K HA -0.095 4.223 4.320 -0.002 0.000 0.205 74 K C 1.954 178.239 176.600 -0.526 0.000 1.049 74 K CA 1.885 57.885 56.287 -0.478 0.000 0.939 74 K CB -0.227 32.010 32.500 -0.439 0.000 0.717 74 K HN 0.560 nan 8.250 nan 0.000 0.438 75 Y N 0.476 120.397 120.300 -0.632 0.000 2.510 75 Y HA 0.053 4.601 4.550 -0.002 0.000 0.273 75 Y C 1.314 176.987 175.900 -0.378 0.000 1.119 75 Y CA 0.399 58.158 58.100 -0.568 0.000 1.286 75 Y CB 0.653 38.541 38.460 -0.953 0.000 1.061 75 Y HN 0.035 nan 8.280 nan 0.000 0.542 76 Q N -0.733 118.943 119.800 -0.207 0.000 2.118 76 Q HA 0.077 4.416 4.340 -0.002 0.000 0.219 76 Q C 1.428 177.420 176.000 -0.013 0.000 0.794 76 Q CA -0.131 55.611 55.803 -0.102 0.000 1.035 76 Q CB 0.695 29.370 28.738 -0.105 0.000 1.177 76 Q HN 0.270 nan 8.270 nan 0.000 0.478 77 K N 1.571 121.954 120.400 -0.027 0.000 2.020 77 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 77 K C 1.002 177.660 176.600 0.096 0.000 1.050 77 K CA 2.141 58.489 56.287 0.102 0.000 0.929 77 K CB 0.206 32.663 32.500 -0.071 0.000 0.714 77 K HN 0.110 nan 8.250 nan 0.000 0.443 78 D N 0.762 121.167 120.400 0.009 0.000 2.097 78 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 78 D C 1.628 177.930 176.300 0.004 0.000 0.989 78 D CA 1.190 55.193 54.000 0.005 0.000 0.827 78 D CB -0.356 40.431 40.800 -0.022 0.000 0.966 78 D HN 0.307 nan 8.370 nan 0.000 0.456 79 D N 0.221 120.617 120.400 -0.007 0.000 2.183 79 D HA -0.023 4.616 4.640 -0.002 0.000 0.203 79 D C 2.290 178.578 176.300 -0.020 0.000 0.969 79 D CA 0.200 54.191 54.000 -0.014 0.000 0.842 79 D CB -0.049 40.740 40.800 -0.018 0.000 0.957 79 D HN 0.278 nan 8.370 nan 0.000 0.484 80 I N 0.525 121.087 120.570 -0.014 0.000 2.286 80 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 80 I C 2.345 178.417 176.117 -0.075 0.000 1.104 80 I CA 0.578 61.842 61.300 -0.061 0.000 1.397 80 I CB -0.007 37.934 38.000 -0.099 0.000 1.072 80 I HN -0.076 nan 8.210 nan 0.000 0.417 81 I N 0.590 121.151 120.570 -0.015 0.000 2.208 81 I HA -0.304 3.864 4.170 -0.002 0.000 0.245 81 I C 2.600 178.704 176.117 -0.021 0.000 1.097 81 I CA 1.863 63.159 61.300 -0.007 0.000 1.363 81 I CB -0.267 37.764 38.000 0.052 0.000 1.051 81 I HN 0.317 nan 8.210 nan 0.000 0.413 82 S N 0.025 115.714 115.700 -0.018 0.000 2.527 82 S HA 0.111 4.580 4.470 -0.002 0.000 0.222 82 S C 1.723 176.305 174.600 -0.031 0.000 0.985 82 S CA 0.499 58.686 58.200 -0.020 0.000 0.921 82 S CB 0.280 63.471 63.200 -0.015 0.000 0.772 82 S HN 0.626 nan 8.310 nan 0.000 0.529 83 G N 0.255 109.030 108.800 -0.041 0.000 2.179 83 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.260 83 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.260 83 G C 0.773 175.652 174.900 -0.036 0.000 0.977 83 G CA 0.652 45.724 45.100 -0.047 0.000 0.641 83 G HN 0.494 nan 8.290 nan 0.000 0.533 84 T N -0.054 114.483 114.554 -0.028 0.000 2.746 84 T HA 0.065 4.414 4.350 -0.002 0.000 0.267 84 T C 1.245 175.933 174.700 -0.021 0.000 1.039 84 T CA 1.676 63.763 62.100 -0.022 0.000 1.142 84 T CB -0.003 68.855 68.868 -0.017 0.000 0.866 84 T HN 0.462 nan 8.240 nan 0.000 0.444 85 K N 1.328 121.714 120.400 -0.024 0.000 2.259 85 K HA 0.392 4.711 4.320 -0.002 0.000 0.252 85 K C -0.785 175.799 176.600 -0.027 0.000 0.936 85 K CA -0.369 55.906 56.287 -0.021 0.000 0.810 85 K CB 1.871 34.359 32.500 -0.020 0.000 1.143 85 K HN -0.014 nan 8.250 nan 0.000 0.427 86 T N 2.015 116.559 114.554 -0.016 0.000 2.869 86 T HA 0.002 4.351 4.350 -0.002 0.000 0.295 86 T C -0.071 174.643 174.700 0.024 0.000 0.987 86 T CA -0.311 61.785 62.100 -0.007 0.000 1.109 86 T CB 0.224 69.093 68.868 0.000 0.000 0.932 86 T HN 0.386 nan 8.240 nan 0.000 0.518 87 H N 4.624 123.648 119.070 -0.077 0.000 3.070 87 H HA 0.024 4.579 4.556 -0.002 0.000 0.313 87 H C -1.838 173.488 175.328 -0.003 0.000 0.997 87 H CA -1.610 54.409 56.048 -0.048 0.000 1.438 87 H CB 0.993 30.689 29.762 -0.110 0.000 1.455 87 H HN 0.329 nan 8.280 nan 0.000 0.575 88 P HA -0.135 nan 4.420 nan 0.000 0.218 88 P C 1.670 179.106 177.300 0.226 0.000 1.148 88 P CA 1.213 64.412 63.100 0.166 0.000 0.822 88 P CB 0.238 32.001 31.700 0.104 0.000 0.784 89 I N -1.268 119.540 120.570 0.396 0.000 2.252 89 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 89 I C 2.017 178.161 176.117 0.046 0.000 1.102 89 I CA 1.079 62.466 61.300 0.146 0.000 1.385 89 I CB -0.522 37.497 38.000 0.031 0.000 1.064 89 I HN -0.118 nan 8.210 nan 0.000 0.414 90 I N 0.435 121.020 120.570 0.025 0.000 2.264 90 I HA -0.244 3.924 4.170 -0.002 0.000 0.248 90 I C 2.637 178.796 176.117 0.071 0.000 1.111 90 I CA 1.425 62.731 61.300 0.009 0.000 1.382 90 I CB -1.296 36.663 38.000 -0.068 0.000 1.060 90 I HN 0.166 nan 8.210 nan 0.000 0.418 91 S N 0.443 116.191 115.700 0.079 0.000 2.383 91 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 91 S C 1.314 175.964 174.600 0.083 0.000 1.030 91 S CA 0.374 58.618 58.200 0.074 0.000 1.002 91 S CB -0.235 63.003 63.200 0.064 0.000 0.829 91 S HN 0.169 nan 8.310 nan 0.000 0.467 95 A N 1.233 124.123 122.820 0.117 0.000 1.972 95 A HA 0.085 4.404 4.320 -0.002 0.000 0.219 95 A C 1.798 179.426 177.584 0.073 0.000 1.169 95 A CA 1.063 53.148 52.037 0.080 0.000 0.635 95 A CB -0.593 18.445 19.000 0.063 0.000 0.810 95 A HN 0.245 nan 8.150 nan 0.000 0.446 96 L N -1.113 120.175 121.223 0.108 0.000 2.599 96 L HA 0.015 4.354 4.340 -0.002 0.000 0.230 96 L C 0.074 176.945 176.870 0.002 0.000 1.141 96 L CA 0.071 54.954 54.840 0.072 0.000 0.877 96 L CB -0.106 42.049 42.059 0.159 0.000 1.009 96 L HN 0.277 nan 8.230 nan 0.000 0.447 97 K N -0.677 119.753 120.400 0.050 0.000 3.150 97 K HA -0.230 4.089 4.320 -0.002 0.000 0.267 97 K C -0.648 175.884 176.600 -0.114 0.000 1.028 97 K CA 0.570 56.859 56.287 0.004 0.000 0.753 97 K CB -2.423 30.064 32.500 -0.021 0.000 1.288 97 K HN 0.170 nan 8.250 nan 0.000 0.473 98 Y N 1.067 121.191 120.300 -0.294 0.000 2.702 98 Y HA -0.082 4.466 4.550 -0.002 0.000 0.336 98 Y C 1.883 177.491 175.900 -0.487 0.000 1.235 98 Y CA 0.660 58.429 58.100 -0.551 0.000 1.492 98 Y CB 0.412 38.188 38.460 -1.140 0.000 1.308 98 Y HN 0.139 nan 8.280 nan 0.000 0.589 99 D N 1.299 121.531 120.400 -0.281 0.000 2.327 99 D HA 0.261 4.899 4.640 -0.002 0.000 0.205 99 D C 0.040 176.154 176.300 -0.309 0.000 0.989 99 D CA 0.732 54.615 54.000 -0.196 0.000 0.873 99 D CB 0.499 41.221 40.800 -0.131 0.000 0.955 99 D HN 0.467 nan 8.370 nan 0.000 0.515 100 A N -0.059 122.529 122.820 -0.387 0.000 2.608 100 A HA 0.632 4.950 4.320 -0.002 0.000 0.292 100 A C -0.541 176.976 177.584 -0.112 0.000 1.066 100 A CA -0.208 51.648 52.037 -0.301 0.000 0.676 100 A CB 1.662 20.094 19.000 -0.946 0.000 1.277 100 A HN 0.116 nan 8.150 nan 0.000 0.413 101 G N -1.042 107.810 108.800 0.088 0.000 2.866 101 G HA2 0.836 4.795 3.960 -0.002 0.000 0.289 101 G HA3 0.836 4.795 3.960 -0.002 0.000 0.289 101 G C -0.745 174.169 174.900 0.024 0.000 1.396 101 G CA 0.186 45.330 45.100 0.072 0.000 0.848 101 G HN 1.325 nan 8.290 nan 0.000 0.515 102 T N -1.386 113.162 114.554 -0.010 0.000 2.731 102 T HA 0.567 4.916 4.350 -0.002 0.000 0.300 102 T C -1.460 173.176 174.700 -0.106 0.000 1.283 102 T CA -0.561 61.511 62.100 -0.047 0.000 1.005 102 T CB 1.159 70.029 68.868 0.003 0.000 1.420 102 T HN 0.431 nan 8.240 nan 0.000 0.503 103 L N 2.153 123.293 121.223 -0.138 0.000 2.275 103 L HA 0.663 5.001 4.340 -0.002 0.000 0.288 103 L C 1.084 177.864 176.870 -0.151 0.000 1.046 103 L CA -0.831 53.886 54.840 -0.205 0.000 0.805 103 L CB 1.112 43.002 42.059 -0.281 0.000 1.193 103 L HN 0.759 nan 8.230 nan 0.000 0.426 104 G N 1.280 109.881 108.800 -0.332 0.000 2.522 104 G HA2 0.122 4.081 3.960 -0.002 0.000 0.304 104 G HA3 0.122 4.081 3.960 -0.002 0.000 0.304 104 G C 0.843 175.648 174.900 -0.159 0.000 1.210 104 G CA -0.581 44.078 45.100 -0.734 0.000 0.960 104 G HN 0.751 nan 8.290 nan 0.000 0.497 105 N N -0.436 118.245 118.700 -0.032 0.000 2.166 105 N HA -0.191 4.548 4.740 -0.002 0.000 0.186 105 N C 1.221 176.797 175.510 0.110 0.000 1.019 105 N CA 1.339 54.509 53.050 0.199 0.000 0.856 105 N CB -0.435 38.196 38.487 0.239 0.000 0.993 105 N HN 0.595 nan 8.380 nan 0.000 0.426 106 H N 0.280 119.408 119.070 0.096 0.000 2.546 106 H HA 0.076 4.631 4.556 -0.002 0.000 0.277 106 H C 1.015 176.309 175.328 -0.057 0.000 1.004 106 H CA 0.612 56.685 56.048 0.042 0.000 1.231 106 H CB 0.272 30.089 29.762 0.091 0.000 1.382 106 H HN 0.322 nan 8.280 nan 0.000 0.580 107 E N 0.087 120.254 120.200 -0.054 0.000 2.333 107 E HA -0.093 4.256 4.350 -0.002 0.000 0.198 107 E C 1.016 177.426 176.600 -0.317 0.000 1.007 107 E CA 0.561 56.810 56.400 -0.252 0.000 0.845 107 E CB -0.200 29.215 29.700 -0.475 0.000 0.766 107 E HN 0.381 nan 8.360 nan 0.000 0.507 108 F N -0.212 119.740 119.950 0.003 0.000 2.776 108 F HA 0.123 4.649 4.527 -0.001 0.000 0.300 108 F C 1.520 177.345 175.800 0.041 0.000 1.116 108 F CA -0.055 57.974 58.000 0.049 0.000 1.375 108 F CB 0.052 39.087 39.000 0.058 0.000 1.109 108 F HN -0.044 nan 8.300 nan 0.000 0.585 109 N N -0.306 118.438 118.700 0.073 0.000 2.289 109 N HA -0.186 4.553 4.740 -0.002 0.000 0.184 109 N C 0.832 176.339 175.510 -0.005 0.000 1.016 109 N CA 1.211 54.235 53.050 -0.044 0.000 0.872 109 N CB -0.370 37.961 38.487 -0.260 0.000 0.973 109 N HN 0.248 nan 8.380 nan 0.000 0.433 110 Y N -0.222 120.160 120.300 0.137 0.000 2.555 110 Y HA 0.443 4.992 4.550 -0.002 0.000 0.259 110 Y C 1.392 177.354 175.900 0.104 0.000 1.179 110 Y CA -0.376 57.750 58.100 0.043 0.000 1.230 110 Y CB -0.050 38.337 38.460 -0.122 0.000 1.146 110 Y HN -0.032 nan 8.280 nan 0.000 0.526 111 G N -0.411 108.559 108.800 0.283 0.000 2.662 111 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.686 111 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.686 111 G C 0.352 175.411 174.900 0.265 0.000 1.271 111 G CA -0.421 44.828 45.100 0.248 0.000 0.816 111 G HN 0.181 nan 8.290 nan 0.000 0.608 112 L N 0.101 121.466 121.223 0.237 0.000 2.093 112 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 112 L C 2.571 179.546 176.870 0.175 0.000 1.085 112 L CA 1.735 56.712 54.840 0.229 0.000 0.755 112 L CB -0.340 41.841 42.059 0.204 0.000 0.904 112 L HN 0.631 nan 8.230 nan 0.000 0.435 113 D N -0.261 120.235 120.400 0.160 0.000 2.117 113 D HA -0.212 4.427 4.640 -0.002 0.000 0.198 113 D C 1.914 178.303 176.300 0.149 0.000 0.982 113 D CA 1.199 55.276 54.000 0.127 0.000 0.828 113 D CB -0.206 40.660 40.800 0.110 0.000 0.967 113 D HN 0.188 nan 8.370 nan 0.000 0.464 114 F N 1.138 121.126 119.950 0.063 0.000 2.171 114 F HA -0.134 4.392 4.527 -0.003 0.000 0.300 114 F C 2.027 177.863 175.800 0.061 0.000 1.090 114 F CA 0.655 58.694 58.000 0.065 0.000 1.293 114 F CB -0.168 38.891 39.000 0.098 0.000 1.013 114 F HN -0.102 nan 8.300 nan 0.000 0.486 115 L N 0.560 121.831 121.223 0.081 0.000 2.027 115 L HA -0.180 4.159 4.340 -0.002 0.000 0.206 115 L C 1.970 178.778 176.870 -0.103 0.000 1.074 115 L CA 1.984 56.777 54.840 -0.078 0.000 0.745 115 L CB -1.181 40.823 42.059 -0.092 0.000 0.898 115 L HN 0.016 nan 8.230 nan 0.000 0.433 116 D N -0.370 120.027 120.400 -0.004 0.000 2.123 116 D HA -0.145 4.493 4.640 -0.002 0.000 0.196 116 D C 2.090 178.340 176.300 -0.083 0.000 0.992 116 D CA 1.472 55.471 54.000 -0.003 0.000 0.833 116 D CB -0.455 40.358 40.800 0.022 0.000 0.954 116 D HN 0.521 nan 8.370 nan 0.000 0.455 117 G N -0.151 108.575 108.800 -0.124 0.000 2.408 117 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 117 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 117 G C 1.720 176.481 174.900 -0.231 0.000 1.150 117 G CA 1.312 46.315 45.100 -0.162 0.000 0.776 117 G HN 0.218 nan 8.290 nan 0.000 0.542 118 T N 1.457 115.799 114.554 -0.354 0.000 2.684 118 T HA -0.093 4.255 4.350 -0.002 0.000 0.267 118 T C 2.373 176.923 174.700 -0.250 0.000 1.036 118 T CA 1.108 63.011 62.100 -0.329 0.000 1.148 118 T CB -0.183 68.428 68.868 -0.428 0.000 0.863 118 T HN 0.256 nan 8.240 nan 0.000 0.436 119 I N 0.634 121.068 120.570 -0.226 0.000 2.286 119 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 119 I C 2.461 178.455 176.117 -0.205 0.000 1.115 119 I CA 1.250 62.420 61.300 -0.217 0.000 1.392 119 I CB -0.294 37.617 38.000 -0.148 0.000 1.065 119 I HN 0.190 nan 8.210 nan 0.000 0.418 120 K N 0.642 120.948 120.400 -0.157 0.000 2.152 120 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 120 K C 1.982 178.498 176.600 -0.140 0.000 1.048 120 K CA 1.405 57.615 56.287 -0.128 0.000 0.933 120 K CB -0.371 32.071 32.500 -0.098 0.000 0.721 120 K HN 0.461 nan 8.250 nan 0.000 0.447 121 G N 0.520 109.227 108.800 -0.154 0.000 2.880 121 G HA2 0.104 4.063 3.960 -0.002 0.000 0.209 121 G HA3 0.104 4.063 3.960 -0.002 0.000 0.209 121 G C 0.230 175.014 174.900 -0.192 0.000 1.157 121 G CA 0.084 45.103 45.100 -0.136 0.000 0.779 121 G HN 0.278 nan 8.290 nan 0.000 0.539 122 A N 0.547 123.170 122.820 -0.328 0.000 2.401 122 A HA 0.430 4.749 4.320 -0.002 0.000 0.259 122 A C 0.837 178.149 177.584 -0.453 0.000 1.103 122 A CA -0.261 51.420 52.037 -0.594 0.000 0.789 122 A CB 0.518 18.851 19.000 -1.111 0.000 1.035 122 A HN 0.099 nan 8.150 nan 0.000 0.491 123 D N 0.741 120.964 120.400 -0.294 0.000 2.317 123 D HA 0.073 4.712 4.640 -0.002 0.000 0.211 123 D C 0.263 176.548 176.300 -0.025 0.000 0.966 123 D CA 1.107 55.066 54.000 -0.068 0.000 0.876 123 D CB -0.090 40.766 40.800 0.093 0.000 0.927 123 D HN 0.590 nan 8.370 nan 0.000 0.519 124 F N -0.277 119.649 119.950 -0.040 0.000 2.523 124 F HA 0.635 5.161 4.527 -0.003 0.000 0.329 124 F C -2.540 173.213 175.800 -0.079 0.000 1.061 124 F CA -3.080 54.885 58.000 -0.057 0.000 0.967 124 F CB 0.155 39.123 39.000 -0.053 0.000 1.218 124 F HN -0.347 nan 8.300 nan 0.000 0.480 125 P HA 0.291 nan 4.420 nan 0.000 0.276 125 P C -0.785 176.526 177.300 0.018 0.000 1.230 125 P CA 0.152 63.240 63.100 -0.020 0.000 0.776 125 P CB 1.501 33.205 31.700 0.008 0.000 0.888 126 I N 3.508 124.040 120.570 -0.064 0.000 2.354 126 I HA 0.229 4.398 4.170 -0.002 0.000 0.286 126 I C 0.458 176.547 176.117 -0.047 0.000 1.007 126 I CA -1.006 60.262 61.300 -0.053 0.000 1.167 126 I CB 1.762 39.681 38.000 -0.135 0.000 1.320 126 I HN 0.141 nan 8.210 nan 0.000 0.458 127 V N 3.384 123.281 119.914 -0.029 0.000 2.667 127 V HA 0.686 4.805 4.120 -0.002 0.000 0.308 127 V C -0.527 175.542 176.094 -0.043 0.000 1.048 127 V CA -0.485 61.809 62.300 -0.010 0.000 0.928 127 V CB 1.937 33.779 31.823 0.031 0.000 1.004 127 V HN 0.862 nan 8.190 nan 0.000 0.444 128 N N 2.008 120.709 118.700 0.001 0.000 2.493 128 N HA 0.500 5.239 4.740 -0.002 0.000 0.279 128 N C -0.094 175.461 175.510 0.075 0.000 1.082 128 N CA 0.256 53.306 53.050 0.000 0.000 0.963 128 N CB 2.423 40.913 38.487 0.005 0.000 1.627 128 N HN 0.976 nan 8.380 nan 0.000 0.499 129 A N 2.653 125.476 122.820 0.006 0.000 2.197 129 A HA 0.061 4.380 4.320 -0.002 0.000 0.210 129 A C 1.327 179.013 177.584 0.170 0.000 1.180 129 A CA 0.479 52.570 52.037 0.091 0.000 0.846 129 A CB -0.154 18.875 19.000 0.047 0.000 0.884 129 A HN 0.791 nan 8.150 nan 0.000 0.487 130 N N -0.135 118.689 118.700 0.208 0.000 2.356 130 N HA 0.039 4.778 4.740 -0.002 0.000 0.178 130 N C -0.068 175.533 175.510 0.152 0.000 1.075 130 N CA 0.386 53.558 53.050 0.203 0.000 0.889 130 N CB -0.238 38.402 38.487 0.255 0.000 0.999 130 N HN 0.095 nan 8.380 nan 0.000 0.464 131 V N 1.611 121.640 119.914 0.191 0.000 2.488 131 V HA 0.236 4.354 4.120 -0.002 0.000 0.277 131 V C 0.257 176.430 176.094 0.132 0.000 1.046 131 V CA -0.237 62.172 62.300 0.180 0.000 0.986 131 V CB 0.428 32.462 31.823 0.350 0.000 0.989 131 V HN 0.148 nan 8.190 nan 0.000 0.475 132 K N 2.115 122.552 120.400 0.062 0.000 2.395 132 K HA 0.575 4.894 4.320 -0.002 0.000 0.247 132 K C 0.136 176.732 176.600 -0.006 0.000 0.973 132 K CA -0.747 55.553 56.287 0.022 0.000 0.828 132 K CB 2.159 34.675 32.500 0.026 0.000 1.272 132 K HN 0.776 nan 8.250 nan 0.000 0.439 133 T N -2.085 112.453 114.554 -0.026 0.000 2.748 133 T HA -0.055 4.294 4.350 -0.002 0.000 0.304 133 T C 1.540 176.232 174.700 -0.014 0.000 1.041 133 T CA 0.193 62.276 62.100 -0.028 0.000 1.033 133 T CB 0.616 69.463 68.868 -0.035 0.000 0.995 133 T HN 0.771 nan 8.240 nan 0.000 0.536 134 T N -1.598 112.948 114.554 -0.013 0.000 2.977 134 T HA -0.073 4.276 4.350 -0.002 0.000 0.271 134 T C 1.849 176.544 174.700 -0.008 0.000 1.105 134 T CA 1.101 63.195 62.100 -0.010 0.000 1.116 134 T CB -0.665 68.198 68.868 -0.009 0.000 0.878 134 T HN 0.511 nan 8.240 nan 0.000 0.509 135 S N 0.238 115.933 115.700 -0.009 0.000 2.558 135 S HA 0.449 4.918 4.470 -0.002 0.000 0.217 135 S C 1.696 176.294 174.600 -0.003 0.000 0.975 135 S CA 0.319 58.515 58.200 -0.006 0.000 0.912 135 S CB -0.016 63.179 63.200 -0.008 0.000 0.776 135 S HN 0.985 nan 8.310 nan 0.000 0.526 136 G N 1.318 110.117 108.800 -0.003 0.000 2.184 136 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.206 136 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.206 136 G C -0.308 174.595 174.900 0.006 0.000 0.995 136 G CA -0.508 44.595 45.100 0.004 0.000 0.651 136 G HN 0.376 nan 8.290 nan 0.000 0.511 137 E N 0.644 120.841 120.200 -0.004 0.000 2.349 137 E HA 0.264 4.613 4.350 -0.002 0.000 0.265 137 E C 0.391 176.986 176.600 -0.009 0.000 1.064 137 E CA -0.624 55.772 56.400 -0.007 0.000 0.886 137 E CB 0.486 30.174 29.700 -0.020 0.000 1.036 137 E HN 0.428 nan 8.360 nan 0.000 0.413 138 N N 1.155 119.855 118.700 0.001 0.000 2.411 138 N HA -0.069 4.670 4.740 -0.002 0.000 0.261 138 N C 0.978 176.450 175.510 -0.064 0.000 1.248 138 N CA 0.056 53.110 53.050 0.006 0.000 0.885 138 N CB 0.583 39.087 38.487 0.028 0.000 1.062 138 N HN 0.218 nan 8.380 nan 0.000 0.471 139 R N 2.336 122.767 120.500 -0.114 0.000 2.200 139 R HA 0.095 4.434 4.340 -0.002 0.000 0.208 139 R C -0.788 175.075 176.300 -0.729 0.000 1.033 139 R CA 1.245 57.116 56.100 -0.381 0.000 1.000 139 R CB 0.084 30.143 30.300 -0.402 0.000 0.906 139 R HN 0.611 nan 8.270 nan 0.000 0.462 140 Y N -1.943 118.371 120.300 0.024 0.000 2.605 140 Y HA 0.349 4.897 4.550 -0.003 0.000 0.343 140 Y C 0.042 175.927 175.900 -0.025 0.000 1.036 140 Y CA -1.419 56.681 58.100 -0.001 0.000 1.065 140 Y CB 1.150 39.617 38.460 0.011 0.000 1.288 140 Y HN -0.310 nan 8.280 nan 0.000 0.481 141 T N 5.001 119.619 114.554 0.107 0.000 2.778 141 T HA -0.012 4.337 4.350 -0.002 0.000 0.282 141 T C -1.773 172.936 174.700 0.016 0.000 0.983 141 T CA -0.520 61.583 62.100 0.004 0.000 1.193 141 T CB 0.203 69.059 68.868 -0.020 0.000 0.938 141 T HN 0.433 nan 8.240 nan 0.000 0.523 142 P HA 0.004 nan 4.420 nan 0.000 0.220 142 P C -0.142 177.235 177.300 0.128 0.000 1.152 142 P CA 1.058 64.199 63.100 0.067 0.000 0.812 142 P CB 0.075 31.851 31.700 0.127 0.000 0.792 143 Y N -3.771 116.544 120.300 0.025 0.000 2.713 143 Y HA 0.654 5.202 4.550 -0.003 0.000 0.335 143 Y C -1.790 174.149 175.900 0.066 0.000 1.222 143 Y CA -1.616 56.506 58.100 0.037 0.000 1.061 143 Y CB 0.521 38.995 38.460 0.024 0.000 1.314 143 Y HN -0.345 nan 8.280 nan 0.000 0.453 144 V N 2.477 122.555 119.914 0.274 0.000 2.971 144 V HA 0.567 4.686 4.120 -0.002 0.000 0.309 144 V C -0.849 175.443 176.094 0.330 0.000 1.130 144 V CA -0.901 61.518 62.300 0.198 0.000 0.964 144 V CB 2.230 34.143 31.823 0.149 0.000 1.029 144 V HN 0.746 nan 8.190 nan 0.000 0.427 145 I N 3.452 124.168 120.570 0.243 0.000 2.436 145 I HA 0.511 4.680 4.170 -0.002 0.000 0.289 145 I C -0.861 175.331 176.117 0.125 0.000 1.010 145 I CA -0.503 60.896 61.300 0.166 0.000 1.098 145 I CB 1.994 40.086 38.000 0.155 0.000 1.266 145 I HN 0.542 nan 8.210 nan 0.000 0.434 146 N N 5.221 123.984 118.700 0.105 0.000 2.372 146 N HA 0.218 4.957 4.740 -0.002 0.000 0.285 146 N C -0.858 174.677 175.510 0.041 0.000 1.008 146 N CA -0.601 52.505 53.050 0.093 0.000 0.880 146 N CB 2.396 40.973 38.487 0.149 0.000 1.239 146 N HN 0.583 nan 8.380 nan 0.000 0.484 147 E N 2.071 122.292 120.200 0.034 0.000 2.180 147 E HA 0.068 4.417 4.350 -0.002 0.000 0.283 147 E C -0.730 175.874 176.600 0.006 0.000 1.061 147 E CA -0.338 56.070 56.400 0.013 0.000 0.861 147 E CB 0.382 30.096 29.700 0.024 0.000 1.056 147 E HN 0.106 nan 8.360 nan 0.000 0.407 148 K N 3.020 123.406 120.400 -0.023 0.000 2.182 148 K HA 0.274 4.593 4.320 -0.002 0.000 0.262 148 K C -0.691 175.887 176.600 -0.037 0.000 0.957 148 K CA -0.673 55.597 56.287 -0.029 0.000 0.842 148 K CB 1.858 34.326 32.500 -0.053 0.000 1.099 148 K HN 0.353 nan 8.250 nan 0.000 0.438 149 T N 3.981 118.524 114.554 -0.020 0.000 2.794 149 T HA 0.360 4.709 4.350 -0.002 0.000 0.304 149 T C 0.470 175.154 174.700 -0.026 0.000 0.973 149 T CA -0.440 61.652 62.100 -0.013 0.000 0.972 149 T CB -0.131 68.739 68.868 0.003 0.000 0.952 149 T HN 0.189 nan 8.240 nan 0.000 0.509 150 L N 3.289 124.484 121.223 -0.045 0.000 2.375 150 L HA 0.594 4.933 4.340 -0.002 0.000 0.268 150 L C -0.049 176.810 176.870 -0.018 0.000 1.058 150 L CA -1.347 53.460 54.840 -0.055 0.000 0.803 150 L CB 1.020 43.009 42.059 -0.117 0.000 1.212 150 L HN 0.319 nan 8.230 nan 0.000 0.451 151 I N 1.375 121.938 120.570 -0.012 0.000 2.339 151 I HA 0.188 4.357 4.170 -0.002 0.000 0.290 151 I C -0.151 175.985 176.117 0.032 0.000 0.994 151 I CA -0.619 60.689 61.300 0.014 0.000 1.191 151 I CB 1.107 39.112 38.000 0.008 0.000 1.343 151 I HN 0.587 nan 8.210 nan 0.000 0.458 152 D N 5.318 125.754 120.400 0.060 0.000 2.447 152 D HA 0.053 4.691 4.640 -0.002 0.000 0.265 152 D C 0.932 177.275 176.300 0.071 0.000 1.250 152 D CA -0.343 53.708 54.000 0.085 0.000 1.046 152 D CB 0.552 41.430 40.800 0.129 0.000 1.095 152 D HN 0.642 nan 8.370 nan 0.000 0.555 153 E N -0.914 119.333 120.200 0.078 0.000 2.418 153 E HA -0.144 4.205 4.350 -0.002 0.000 0.197 153 E C 0.435 177.064 176.600 0.049 0.000 1.026 153 E CA 0.345 56.784 56.400 0.064 0.000 0.862 153 E CB -0.383 29.355 29.700 0.065 0.000 0.799 153 E HN 0.244 nan 8.360 nan 0.000 0.518 154 N N 0.528 119.257 118.700 0.049 0.000 2.398 154 N HA 0.053 4.792 4.740 -0.002 0.000 0.188 154 N C 0.987 176.518 175.510 0.035 0.000 1.122 154 N CA 0.890 53.962 53.050 0.038 0.000 0.866 154 N CB 1.005 39.514 38.487 0.037 0.000 0.970 154 N HN 0.471 nan 8.380 nan 0.000 0.462 155 G N 0.322 109.145 108.800 0.037 0.000 2.179 155 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 155 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 155 G C 0.086 175.006 174.900 0.033 0.000 0.977 155 G CA -0.187 44.932 45.100 0.030 0.000 0.641 155 G HN 0.303 nan 8.290 nan 0.000 0.533 156 N N 1.139 119.865 118.700 0.043 0.000 2.515 156 N HA 0.376 5.114 4.740 -0.002 0.000 0.279 156 N C 0.159 175.702 175.510 0.055 0.000 1.164 156 N CA -0.165 52.913 53.050 0.046 0.000 0.982 156 N CB 0.702 39.219 38.487 0.050 0.000 1.170 156 N HN 0.495 nan 8.380 nan 0.000 0.474 157 E N 1.137 121.367 120.200 0.051 0.000 2.338 157 E HA 0.089 4.437 4.350 -0.002 0.000 0.272 157 E C -0.409 176.242 176.600 0.085 0.000 1.029 157 E CA -0.117 56.314 56.400 0.053 0.000 0.872 157 E CB 0.644 30.369 29.700 0.041 0.000 1.015 157 E HN 0.217 nan 8.360 nan 0.000 0.417 158 Q N 2.488 122.343 119.800 0.091 0.000 2.290 158 Q HA 0.261 4.599 4.340 -0.002 0.000 0.269 158 Q C -0.971 175.081 176.000 0.086 0.000 1.016 158 Q CA -0.492 55.409 55.803 0.163 0.000 0.754 158 Q CB 1.967 30.875 28.738 0.283 0.000 1.247 158 Q HN 0.326 nan 8.270 nan 0.000 0.451 159 K N 1.582 122.051 120.400 0.116 0.000 2.312 159 K HA 0.446 4.765 4.320 -0.002 0.000 0.287 159 K C -0.474 176.145 176.600 0.031 0.000 1.062 159 K CA -0.227 56.094 56.287 0.056 0.000 0.934 159 K CB 0.935 33.479 32.500 0.074 0.000 1.027 159 K HN 0.234 nan 8.250 nan 0.000 0.478 160 V N 4.213 124.060 119.914 -0.112 0.000 2.483 160 V HA 0.206 4.324 4.120 -0.002 0.000 0.297 160 V C -0.428 175.567 176.094 -0.165 0.000 1.027 160 V CA -1.015 61.116 62.300 -0.281 0.000 0.855 160 V CB 1.611 33.079 31.823 -0.591 0.000 0.995 160 V HN 0.650 nan 8.190 nan 0.000 0.424 161 K N 3.590 123.924 120.400 -0.110 0.000 2.284 161 K HA 0.551 4.870 4.320 -0.002 0.000 0.287 161 K C -0.816 175.715 176.600 -0.116 0.000 1.081 161 K CA -0.335 55.913 56.287 -0.065 0.000 0.910 161 K CB 1.610 34.106 32.500 -0.008 0.000 1.088 161 K HN 0.468 nan 8.250 nan 0.000 0.478 162 V N 2.596 122.428 119.914 -0.136 0.000 2.394 162 V HA 0.383 4.502 4.120 -0.002 0.000 0.282 162 V C 0.569 176.487 176.094 -0.293 0.000 1.031 162 V CA -0.786 61.365 62.300 -0.248 0.000 0.881 162 V CB 1.530 33.180 31.823 -0.289 0.000 0.982 162 V HN 0.893 nan 8.190 nan 0.000 0.451 163 G N 3.505 112.108 108.800 -0.329 0.000 2.388 163 G HA2 0.655 4.614 3.960 -0.002 0.000 0.330 163 G HA3 0.655 4.614 3.960 -0.002 0.000 0.330 163 G C -1.594 173.058 174.900 -0.413 0.000 1.142 163 G CA -0.368 44.590 45.100 -0.237 0.000 0.908 163 G HN 0.515 nan 8.290 nan 0.000 0.473 164 Y N 0.495 120.840 120.300 0.074 0.000 2.393 164 Y HA 0.643 5.192 4.550 -0.003 0.000 0.341 164 Y C 0.111 176.043 175.900 0.054 0.000 0.988 164 Y CA -0.899 57.231 58.100 0.051 0.000 1.078 164 Y CB 2.471 40.961 38.460 0.051 0.000 1.203 164 Y HN 0.502 nan 8.280 nan 0.000 0.453 165 I N 1.468 122.107 120.570 0.115 0.000 2.769 165 I HA 0.881 5.050 4.170 -0.002 0.000 0.298 165 I C -0.652 175.296 176.117 -0.281 0.000 1.128 165 I CA -0.499 60.762 61.300 -0.065 0.000 1.031 165 I CB 2.036 39.971 38.000 -0.107 0.000 1.235 165 I HN 0.766 nan 8.210 nan 0.000 0.423 166 G N 5.290 113.809 108.800 -0.469 0.000 2.519 166 G HA2 0.747 4.705 3.960 -0.002 0.000 0.307 166 G HA3 0.747 4.705 3.960 -0.002 0.000 0.307 166 G C -1.883 172.564 174.900 -0.755 0.000 1.266 166 G CA -0.399 44.425 45.100 -0.461 0.000 0.970 166 G HN 0.391 nan 8.290 nan 0.000 0.481 167 F N -0.137 119.879 119.950 0.110 0.000 2.578 167 F HA 0.681 5.207 4.527 -0.002 0.000 0.311 167 F C -0.127 175.749 175.800 0.127 0.000 1.094 167 F CA -1.062 57.000 58.000 0.103 0.000 0.923 167 F CB 2.388 41.435 39.000 0.079 0.000 1.230 167 F HN 0.437 nan 8.300 nan 0.000 0.450 168 V N 2.794 122.886 119.914 0.297 0.000 2.914 168 V HA 0.689 4.808 4.120 -0.002 0.000 0.314 168 V C -2.528 173.655 176.094 0.149 0.000 1.084 168 V CA -2.861 59.577 62.300 0.230 0.000 0.963 168 V CB 2.926 34.878 31.823 0.215 0.000 1.025 168 V HN 0.481 nan 8.190 nan 0.000 0.432 169 P HA 0.302 nan 4.420 nan 0.000 0.271 169 P C -2.380 174.875 177.300 -0.075 0.000 1.216 169 P CA -1.339 61.765 63.100 0.006 0.000 0.776 169 P CB 0.317 32.016 31.700 -0.002 0.000 0.881 170 P HA -0.111 nan 4.420 nan 0.000 0.225 170 P C 0.972 178.094 177.300 -0.297 0.000 1.148 170 P CA 1.174 64.177 63.100 -0.161 0.000 0.779 170 P CB -0.029 31.599 31.700 -0.119 0.000 0.780 171 Q N -0.262 119.249 119.800 -0.482 0.000 2.500 171 Q HA -0.021 4.317 4.340 -0.002 0.000 0.213 171 Q C 1.269 176.661 176.000 -1.013 0.000 0.974 171 Q CA 0.264 55.519 55.803 -0.913 0.000 0.918 171 Q CB -1.092 26.781 28.738 -1.441 0.000 0.980 171 Q HN 0.449 nan 8.270 nan 0.000 0.505 175 W N 2.787 124.074 121.300 -0.023 0.000 2.374 175 W HA 0.211 4.872 4.660 0.001 0.000 0.288 175 W C 0.834 177.348 176.519 -0.010 0.000 1.218 175 W CA 0.861 58.196 57.345 -0.016 0.000 1.245 175 W CB -0.369 29.068 29.460 -0.038 0.000 1.126 175 W HN 0.289 nan 8.180 nan 0.000 0.545 176 D N -0.556 119.955 120.400 0.184 0.000 2.788 176 D HA 0.035 4.674 4.640 -0.002 0.000 0.289 176 D C 1.598 177.936 176.300 0.063 0.000 1.340 176 D CA -0.039 54.036 54.000 0.124 0.000 0.831 176 D CB 0.432 41.315 40.800 0.140 0.000 1.103 176 D HN 0.074 nan 8.370 nan 0.000 0.476 177 K N 1.180 121.608 120.400 0.046 0.000 2.034 177 K HA -0.252 4.066 4.320 -0.002 0.000 0.214 177 K C 1.887 178.507 176.600 0.033 0.000 1.051 177 K CA 1.482 57.780 56.287 0.020 0.000 0.931 177 K CB 0.242 32.752 32.500 0.017 0.000 0.715 177 K HN -0.028 nan 8.250 nan 0.000 0.446 178 K N 0.067 120.498 120.400 0.052 0.000 2.063 178 K HA -0.148 4.170 4.320 -0.002 0.000 0.208 178 K C 1.655 178.292 176.600 0.061 0.000 1.048 178 K CA 1.833 58.151 56.287 0.053 0.000 0.928 178 K CB -0.015 32.522 32.500 0.060 0.000 0.713 178 K HN 0.191 nan 8.250 nan 0.000 0.442 179 N N 0.098 118.847 118.700 0.081 0.000 2.409 179 N HA -0.021 4.718 4.740 -0.002 0.000 0.179 179 N C 1.338 176.902 175.510 0.091 0.000 1.032 179 N CA 0.851 53.963 53.050 0.103 0.000 0.898 179 N CB 0.277 38.855 38.487 0.151 0.000 0.971 179 N HN 0.271 nan 8.380 nan 0.000 0.441 180 L N -0.370 120.886 121.223 0.055 0.000 2.685 180 L HA 0.229 4.567 4.340 -0.002 0.000 0.235 180 L C 0.684 177.556 176.870 0.004 0.000 1.070 180 L CA -0.134 54.721 54.840 0.025 0.000 0.888 180 L CB 0.270 42.309 42.059 -0.034 0.000 1.203 180 L HN -0.005 nan 8.230 nan 0.000 0.499 181 E N 1.210 121.412 120.200 0.002 0.000 2.480 181 E HA 0.099 4.448 4.350 -0.002 0.000 0.258 181 E C 1.117 177.719 176.600 0.002 0.000 0.984 181 E CA 0.951 57.348 56.400 -0.005 0.000 0.930 181 E CB 0.348 30.046 29.700 -0.002 0.000 0.936 181 E HN 0.354 nan 8.360 nan 0.000 0.466 182 G N 3.736 112.533 108.800 -0.004 0.000 2.184 182 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.264 182 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.264 182 G C 0.736 175.637 174.900 0.003 0.000 0.975 182 G CA 0.720 45.820 45.100 -0.001 0.000 0.642 182 G HN 0.643 nan 8.290 nan 0.000 0.536 183 Q N -1.056 118.748 119.800 0.006 0.000 2.369 183 Q HA 0.465 4.804 4.340 -0.002 0.000 0.254 183 Q C 0.954 176.958 176.000 0.007 0.000 0.858 183 Q CA 1.115 56.926 55.803 0.013 0.000 0.961 183 Q CB 1.572 30.329 28.738 0.032 0.000 1.119 183 Q HN 1.106 nan 8.270 nan 0.000 0.538 184 V N -1.500 118.413 119.914 -0.001 0.000 3.206 184 V HA 0.563 4.682 4.120 -0.002 0.000 0.305 184 V C -1.641 174.439 176.094 -0.024 0.000 1.257 184 V CA -1.150 61.145 62.300 -0.008 0.000 1.057 184 V CB 1.922 33.750 31.823 0.009 0.000 1.075 184 V HN 0.231 nan 8.190 nan 0.000 0.443 185 Q N 0.539 120.327 119.800 -0.021 0.000 2.484 185 Q HA 0.902 5.240 4.340 -0.002 0.000 0.285 185 Q C -1.871 174.114 176.000 -0.025 0.000 1.097 185 Q CA -1.058 54.727 55.803 -0.031 0.000 0.802 185 Q CB 2.763 31.489 28.738 -0.020 0.000 1.444 185 Q HN 0.711 nan 8.270 nan 0.000 0.429 186 V N 1.213 121.104 119.914 -0.037 0.000 2.483 186 V HA 0.282 4.400 4.120 -0.002 0.000 0.297 186 V C -0.559 175.531 176.094 -0.007 0.000 1.027 186 V CA -0.739 61.549 62.300 -0.021 0.000 0.855 186 V CB 1.352 33.139 31.823 -0.061 0.000 0.995 186 V HN 0.820 nan 8.190 nan 0.000 0.424 187 Q N 2.341 122.157 119.800 0.026 0.000 2.340 187 Q HA 0.193 4.532 4.340 -0.002 0.000 0.249 187 Q C -0.000 176.014 176.000 0.023 0.000 0.957 187 Q CA -0.412 55.408 55.803 0.028 0.000 0.882 187 Q CB 1.031 29.802 28.738 0.055 0.000 1.235 187 Q HN 0.877 nan 8.270 nan 0.000 0.439 188 D N 2.404 122.804 120.400 -0.001 0.000 2.571 188 D HA -0.134 4.505 4.640 -0.002 0.000 0.231 188 D C 0.895 177.177 176.300 -0.030 0.000 1.133 188 D CA 0.477 54.464 54.000 -0.021 0.000 0.862 188 D CB 0.546 41.328 40.800 -0.029 0.000 1.179 188 D HN 0.604 nan 8.370 nan 0.000 0.474 189 I N 3.049 123.576 120.570 -0.072 0.000 2.099 189 I HA -0.304 3.865 4.170 -0.002 0.000 0.239 189 I C 2.269 178.186 176.117 -0.335 0.000 1.066 189 I CA 0.813 61.994 61.300 -0.199 0.000 1.324 189 I CB -0.253 37.608 38.000 -0.231 0.000 1.037 189 I HN 0.442 nan 8.210 nan 0.000 0.401 190 V N 0.613 120.386 119.914 -0.234 0.000 2.343 190 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 190 V C 2.352 178.378 176.094 -0.114 0.000 1.051 190 V CA 1.977 64.158 62.300 -0.198 0.000 1.036 190 V CB -0.683 31.064 31.823 -0.127 0.000 0.654 190 V HN 0.440 nan 8.190 nan 0.000 0.451 191 E N 0.592 120.753 120.200 -0.065 0.000 2.110 191 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 191 E C 2.375 178.985 176.600 0.017 0.000 0.988 191 E CA 1.600 57.988 56.400 -0.020 0.000 0.804 191 E CB -0.249 29.445 29.700 -0.009 0.000 0.745 191 E HN 0.777 nan 8.360 nan 0.000 0.458 192 S N 1.117 116.845 115.700 0.047 0.000 2.368 192 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 192 S C 2.262 176.994 174.600 0.220 0.000 1.030 192 S CA 0.990 59.287 58.200 0.163 0.000 0.999 192 S CB -0.285 63.075 63.200 0.266 0.000 0.844 192 S HN 0.288 nan 8.310 nan 0.000 0.459 193 A N 2.997 125.895 122.820 0.129 0.000 1.877 193 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 193 A C 2.174 179.806 177.584 0.080 0.000 1.186 193 A CA 1.658 53.792 52.037 0.161 0.000 0.620 193 A CB -0.954 18.003 19.000 -0.072 0.000 0.822 193 A HN 0.555 nan 8.150 nan 0.000 0.443 194 N N -0.329 118.383 118.700 0.020 0.000 2.223 194 N HA -0.152 4.587 4.740 -0.002 0.000 0.185 194 N C 1.681 177.205 175.510 0.023 0.000 1.016 194 N CA 1.437 54.492 53.050 0.009 0.000 0.863 194 N CB -0.325 38.156 38.487 -0.010 0.000 0.983 194 N HN 0.790 nan 8.380 nan 0.000 0.429 195 E N -0.173 120.053 120.200 0.044 0.000 2.107 195 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 195 E C 0.872 177.503 176.600 0.052 0.000 0.982 195 E CA 1.087 57.516 56.400 0.048 0.000 0.809 195 E CB 0.233 29.970 29.700 0.062 0.000 0.756 195 E HN 0.232 nan 8.360 nan 0.000 0.459 196 T N 0.552 115.149 114.554 0.071 0.000 3.010 196 T HA 0.099 4.448 4.350 -0.002 0.000 0.252 196 T C 1.886 176.553 174.700 -0.054 0.000 1.047 196 T CA 0.299 62.429 62.100 0.050 0.000 1.140 196 T CB -0.043 68.899 68.868 0.122 0.000 0.885 196 T HN 0.103 nan 8.240 nan 0.000 0.464 197 I N 1.876 122.432 120.570 -0.025 0.000 2.194 197 I HA -0.157 4.011 4.170 -0.002 0.000 0.246 197 I C -0.752 175.310 176.117 -0.091 0.000 1.093 197 I CA 1.427 62.686 61.300 -0.068 0.000 1.355 197 I CB -1.190 36.798 38.000 -0.020 0.000 1.046 197 I HN 0.191 nan 8.210 nan 0.000 0.413 198 P HA -0.139 nan 4.420 nan 0.000 0.218 198 P C 0.305 177.570 177.300 -0.058 0.000 1.148 198 P CA 1.335 64.409 63.100 -0.043 0.000 0.822 198 P CB -0.012 31.678 31.700 -0.018 0.000 0.784 202 A N 2.054 124.857 122.820 -0.028 0.000 1.933 202 A HA -0.136 4.182 4.320 -0.002 0.000 0.218 202 A C 1.526 179.119 177.584 0.015 0.000 1.175 202 A CA 1.531 53.568 52.037 -0.001 0.000 0.628 202 A CB -0.222 18.781 19.000 0.005 0.000 0.814 202 A HN 0.220 nan 8.150 nan 0.000 0.444 203 E N -1.083 119.128 120.200 0.019 0.000 2.494 203 E HA 0.188 4.536 4.350 -0.002 0.000 0.193 203 E C 1.138 177.765 176.600 0.046 0.000 1.074 203 E CA 0.682 57.114 56.400 0.054 0.000 0.867 203 E CB -0.215 29.558 29.700 0.121 0.000 0.924 203 E HN 0.826 nan 8.360 nan 0.000 0.502 204 G N 0.851 109.665 108.800 0.024 0.000 2.179 204 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.220 204 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.220 204 G C 0.532 175.446 174.900 0.023 0.000 0.990 204 G CA -0.055 45.063 45.100 0.032 0.000 0.646 204 G HN 0.482 nan 8.290 nan 0.000 0.517 205 A N 0.401 123.218 122.820 -0.005 0.000 2.548 205 A HA 0.472 4.790 4.320 -0.002 0.000 0.247 205 A C 1.200 178.777 177.584 -0.011 0.000 1.067 205 A CA 1.163 53.183 52.037 -0.028 0.000 0.757 205 A CB 0.231 19.188 19.000 -0.073 0.000 0.996 205 A HN 0.261 nan 8.150 nan 0.000 0.504 206 D N 1.173 121.564 120.400 -0.015 0.000 2.262 206 D HA 0.103 4.742 4.640 -0.002 0.000 0.212 206 D C 0.076 176.359 176.300 -0.028 0.000 0.964 206 D CA 1.160 55.173 54.000 0.022 0.000 0.875 206 D CB 0.327 41.131 40.800 0.007 0.000 0.996 206 D HN 0.290 nan 8.370 nan 0.000 0.497 207 V N 1.793 121.644 119.914 -0.105 0.000 2.588 207 V HA 0.386 4.505 4.120 -0.002 0.000 0.304 207 V C -0.243 175.762 176.094 -0.148 0.000 1.042 207 V CA -0.668 61.560 62.300 -0.120 0.000 0.877 207 V CB 2.689 34.411 31.823 -0.168 0.000 0.996 207 V HN -0.075 nan 8.190 nan 0.000 0.425 208 I N 5.517 126.020 120.570 -0.111 0.000 2.389 208 I HA 0.504 4.673 4.170 -0.002 0.000 0.288 208 I C -0.737 175.328 176.117 -0.087 0.000 0.999 208 I CA -0.368 60.865 61.300 -0.112 0.000 1.129 208 I CB 1.816 39.775 38.000 -0.068 0.000 1.288 208 I HN 0.430 nan 8.210 nan 0.000 0.444 209 I N 5.726 126.226 120.570 -0.116 0.000 2.339 209 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 209 I C 0.342 176.501 176.117 0.071 0.000 0.994 209 I CA -0.495 60.793 61.300 -0.019 0.000 1.191 209 I CB 1.772 39.753 38.000 -0.031 0.000 1.343 209 I HN 0.576 nan 8.210 nan 0.000 0.458 210 A N 7.932 130.816 122.820 0.106 0.000 2.269 210 A HA 0.597 4.916 4.320 -0.002 0.000 0.302 210 A C -0.213 177.471 177.584 0.166 0.000 1.266 210 A CA -0.441 51.698 52.037 0.170 0.000 0.894 210 A CB 0.108 19.264 19.000 0.258 0.000 1.147 210 A HN 0.748 nan 8.150 nan 0.000 0.537 211 L N 3.214 124.520 121.223 0.138 0.000 2.389 211 L HA 0.389 4.727 4.340 -0.002 0.000 0.265 211 L C 0.698 177.681 176.870 0.187 0.000 1.167 211 L CA -0.179 54.745 54.840 0.140 0.000 1.045 211 L CB 0.454 42.576 42.059 0.105 0.000 1.351 211 L HN 0.746 nan 8.230 nan 0.000 0.419 212 A N 1.237 124.203 122.820 0.244 0.000 2.478 212 A HA 0.201 4.520 4.320 -0.002 0.000 0.327 212 A C -0.168 177.549 177.584 0.222 0.000 1.431 212 A CA -0.399 51.831 52.037 0.323 0.000 1.014 212 A CB -0.405 18.751 19.000 0.260 0.000 1.143 212 A HN 0.684 nan 8.150 nan 0.000 0.532 213 H N 2.151 121.336 119.070 0.190 0.000 3.092 213 H HA 0.455 5.010 4.556 -0.003 0.000 0.263 213 H C 0.091 175.495 175.328 0.125 0.000 1.611 213 H CA 1.563 57.708 56.048 0.162 0.000 1.457 213 H CB -0.093 29.756 29.762 0.144 0.000 1.731 213 H HN 0.611 nan 8.280 nan 0.000 0.532 214 T N 2.033 116.565 114.554 -0.036 0.000 3.003 214 T HA 0.435 4.784 4.350 -0.002 0.000 0.354 214 T C 0.047 174.786 174.700 0.065 0.000 1.651 214 T CA -0.201 61.913 62.100 0.023 0.000 1.103 214 T CB 0.462 69.356 68.868 0.044 0.000 1.450 214 T HN 0.631 nan 8.240 nan 0.000 0.484 215 G N 1.672 110.551 108.800 0.133 0.000 2.583 215 G HA2 0.767 4.726 3.960 -0.002 0.000 0.280 215 G HA3 0.767 4.726 3.960 -0.002 0.000 0.280 215 G C -0.778 174.171 174.900 0.083 0.000 1.376 215 G CA -0.776 44.392 45.100 0.113 0.000 1.043 215 G HN 0.822 nan 8.290 nan 0.000 0.538 216 I N 0.285 120.909 120.570 0.089 0.000 2.465 216 I HA 0.372 4.540 4.170 -0.002 0.000 0.291 216 I C -0.665 175.549 176.117 0.163 0.000 1.014 216 I CA -0.597 60.761 61.300 0.097 0.000 1.093 216 I CB 2.168 40.161 38.000 -0.012 0.000 1.267 216 I HN 0.257 nan 8.210 nan 0.000 0.431 217 E N 4.656 124.955 120.200 0.164 0.000 2.281 217 E HA 0.385 4.734 4.350 -0.002 0.000 0.262 217 E C -0.193 176.459 176.600 0.086 0.000 0.933 217 E CA -0.714 55.750 56.400 0.107 0.000 0.809 217 E CB 2.022 31.740 29.700 0.030 0.000 1.242 217 E HN 0.413 nan 8.360 nan 0.000 0.418 218 K N 0.320 120.704 120.400 -0.027 0.000 2.365 218 K HA 0.000 4.319 4.320 -0.002 0.000 0.197 218 K C 0.165 176.486 176.600 -0.465 0.000 1.042 218 K CA 0.696 56.925 56.287 -0.096 0.000 0.987 218 K CB 0.334 32.759 32.500 -0.125 0.000 0.779 218 K HN 0.282 nan 8.250 nan 0.000 0.484 219 Q N -1.145 118.289 119.800 -0.610 0.000 2.544 219 Q HA 0.485 4.824 4.340 -0.002 0.000 0.291 219 Q C -1.341 174.301 176.000 -0.597 0.000 1.068 219 Q CA -0.691 54.670 55.803 -0.737 0.000 0.785 219 Q CB 1.659 30.231 28.738 -0.276 0.000 1.481 219 Q HN 0.153 nan 8.270 nan 0.000 0.430 220 A N 0.927 123.599 122.820 -0.247 0.000 2.520 220 A HA 0.302 4.620 4.320 -0.002 0.000 0.235 220 A C -0.529 177.074 177.584 0.032 0.000 1.065 220 A CA 0.361 52.459 52.037 0.101 0.000 0.764 220 A CB 0.177 19.290 19.000 0.188 0.000 1.002 220 A HN 0.560 nan 8.150 nan 0.000 0.502 221 Q N 0.129 119.972 119.800 0.072 0.000 2.552 221 Q HA 0.600 4.938 4.340 -0.002 0.000 0.289 221 Q C -0.142 175.878 176.000 0.034 0.000 1.097 221 Q CA -0.769 55.056 55.803 0.036 0.000 0.812 221 Q CB 2.022 30.779 28.738 0.031 0.000 1.460 221 Q HN 0.766 nan 8.270 nan 0.000 0.452 222 S N -0.720 114.990 115.700 0.015 0.000 2.718 222 S HA 0.436 4.905 4.470 -0.002 0.000 0.292 222 S C -0.367 174.230 174.600 -0.005 0.000 1.125 222 S CA -0.528 57.675 58.200 0.006 0.000 1.013 222 S CB 1.073 64.274 63.200 0.001 0.000 1.192 222 S HN 0.526 nan 8.310 nan 0.000 0.535 223 S N 0.252 115.945 115.700 -0.012 0.000 2.568 223 S HA 0.442 4.911 4.470 -0.002 0.000 0.282 223 S C 1.150 175.735 174.600 -0.025 0.000 1.338 223 S CA 0.666 58.853 58.200 -0.021 0.000 1.045 223 S CB 0.412 63.600 63.200 -0.021 0.000 0.873 223 S HN 1.421 nan 8.310 nan 0.000 0.516 224 G N 0.767 109.547 108.800 -0.034 0.000 2.175 224 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.244 224 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.244 224 G C 0.203 175.078 174.900 -0.041 0.000 0.982 224 G CA -0.114 44.960 45.100 -0.043 0.000 0.641 224 G HN 1.234 nan 8.290 nan 0.000 0.527 225 A N 0.328 123.133 122.820 -0.024 0.000 2.540 225 A HA 0.547 4.865 4.320 -0.002 0.000 0.239 225 A C 1.204 178.786 177.584 -0.002 0.000 1.061 225 A CA 1.411 53.445 52.037 -0.005 0.000 0.758 225 A CB 0.285 19.291 19.000 0.010 0.000 0.991 225 A HN 0.680 nan 8.150 nan 0.000 0.502 226 E N 1.765 121.980 120.200 0.025 0.000 2.072 226 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 226 E C -0.191 176.461 176.600 0.086 0.000 0.985 226 E CA 0.903 57.340 56.400 0.061 0.000 0.801 226 E CB 0.023 29.817 29.700 0.156 0.000 0.750 226 E HN 0.717 nan 8.360 nan 0.000 0.452 227 N N -0.062 118.700 118.700 0.103 0.000 2.706 227 N HA 0.227 4.965 4.740 -0.002 0.000 0.240 227 N C -0.981 174.575 175.510 0.076 0.000 1.039 227 N CA 0.078 53.197 53.050 0.115 0.000 0.888 227 N CB 1.753 40.331 38.487 0.152 0.000 1.128 227 N HN 0.082 nan 8.380 nan 0.000 0.512 228 A N 0.983 123.829 122.820 0.043 0.000 2.503 228 A HA 0.159 4.478 4.320 -0.002 0.000 0.263 228 A C 1.673 179.259 177.584 0.003 0.000 1.258 228 A CA -0.124 51.923 52.037 0.018 0.000 0.936 228 A CB 0.195 19.172 19.000 -0.038 0.000 1.070 228 A HN 0.309 nan 8.150 nan 0.000 0.522 229 V N -0.826 119.096 119.914 0.013 0.000 2.332 229 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 229 V C 2.128 178.195 176.094 -0.046 0.000 1.055 229 V CA 2.463 64.740 62.300 -0.037 0.000 1.038 229 V CB -0.946 30.838 31.823 -0.065 0.000 0.651 229 V HN 0.729 nan 8.190 nan 0.000 0.450 230 F N 1.379 121.265 119.950 -0.106 0.000 2.126 230 F HA -0.222 4.303 4.527 -0.003 0.000 0.299 230 F C 2.273 178.008 175.800 -0.109 0.000 1.096 230 F CA 2.117 60.044 58.000 -0.120 0.000 1.255 230 F CB -0.257 38.737 39.000 -0.009 0.000 0.997 230 F HN 0.259 nan 8.300 nan 0.000 0.479 231 D N 0.437 120.890 120.400 0.088 0.000 2.144 231 D HA -0.157 4.481 4.640 -0.002 0.000 0.200 231 D C 2.515 178.735 176.300 -0.134 0.000 0.978 231 D CA 1.214 55.204 54.000 -0.016 0.000 0.833 231 D CB -0.537 40.286 40.800 0.039 0.000 0.961 231 D HN 0.351 nan 8.370 nan 0.000 0.470 232 L N 0.969 122.102 121.223 -0.150 0.000 2.012 232 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 232 L C 2.557 179.314 176.870 -0.189 0.000 1.073 232 L CA 1.294 56.024 54.840 -0.182 0.000 0.748 232 L CB -0.343 41.605 42.059 -0.185 0.000 0.891 232 L HN -0.008 nan 8.230 nan 0.000 0.431 233 A N -0.639 122.034 122.820 -0.246 0.000 1.969 233 A HA -0.163 4.155 4.320 -0.002 0.000 0.218 233 A C 2.302 179.699 177.584 -0.312 0.000 1.169 233 A CA 2.005 53.870 52.037 -0.286 0.000 0.635 233 A CB -0.608 18.164 19.000 -0.380 0.000 0.810 233 A HN 0.545 nan 8.150 nan 0.000 0.445 234 T N -3.718 110.613 114.554 -0.371 0.000 3.034 234 T HA 0.174 4.523 4.350 -0.002 0.000 0.248 234 T C 1.569 176.156 174.700 -0.188 0.000 1.040 234 T CA 0.835 62.736 62.100 -0.332 0.000 1.107 234 T CB -0.018 68.551 68.868 -0.498 0.000 0.932 234 T HN 0.390 nan 8.240 nan 0.000 0.474 235 K N 1.769 122.078 120.400 -0.152 0.000 2.353 235 K HA 0.192 4.511 4.320 -0.002 0.000 0.195 235 K C 0.838 177.387 176.600 -0.085 0.000 1.031 235 K CA 0.341 56.570 56.287 -0.096 0.000 1.079 235 K CB 0.709 33.165 32.500 -0.074 0.000 0.857 235 K HN 0.584 nan 8.250 nan 0.000 0.535 236 T N -0.325 114.170 114.554 -0.098 0.000 2.919 236 T HA 0.424 4.773 4.350 -0.002 0.000 0.282 236 T C -0.768 173.893 174.700 -0.066 0.000 1.020 236 T CA -0.939 61.116 62.100 -0.075 0.000 0.994 236 T CB 1.713 70.537 68.868 -0.074 0.000 1.180 236 T HN 0.007 nan 8.240 nan 0.000 0.566 237 K N -0.691 119.680 120.400 -0.048 0.000 2.513 237 K HA 0.612 4.931 4.320 -0.002 0.000 0.251 237 K C 0.292 176.872 176.600 -0.032 0.000 0.939 237 K CA -0.818 55.444 56.287 -0.042 0.000 0.793 237 K CB 1.401 33.879 32.500 -0.036 0.000 1.241 237 K HN 1.310 nan 8.250 nan 0.000 0.431 238 G N 2.347 111.129 108.800 -0.031 0.000 2.192 238 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.193 238 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.193 238 G C -0.147 174.740 174.900 -0.023 0.000 0.999 238 G CA -0.333 44.752 45.100 -0.025 0.000 0.659 238 G HN 0.558 nan 8.290 nan 0.000 0.503 239 I N 1.832 122.389 120.570 -0.021 0.000 2.371 239 I HA 0.278 4.446 4.170 -0.002 0.000 0.290 239 I C 0.536 176.639 176.117 -0.022 0.000 1.028 239 I CA -0.478 60.815 61.300 -0.012 0.000 1.345 239 I CB 1.060 39.062 38.000 0.002 0.000 1.407 239 I HN -0.034 nan 8.210 nan 0.000 0.501 240 D N 5.206 125.593 120.400 -0.021 0.000 2.366 240 D HA 0.237 4.876 4.640 -0.002 0.000 0.205 240 D C 0.345 176.637 176.300 -0.013 0.000 1.022 240 D CA 0.486 54.474 54.000 -0.020 0.000 0.868 240 D CB 0.931 41.716 40.800 -0.025 0.000 0.953 240 D HN 0.579 nan 8.370 nan 0.000 0.514 241 A N 0.540 123.356 122.820 -0.006 0.000 2.566 241 A HA 0.623 4.942 4.320 -0.002 0.000 0.297 241 A C -1.458 176.141 177.584 0.026 0.000 1.059 241 A CA -0.572 51.470 52.037 0.009 0.000 0.691 241 A CB 1.266 20.274 19.000 0.014 0.000 1.282 241 A HN 0.011 nan 8.150 nan 0.000 0.401 242 I N 3.163 123.749 120.570 0.027 0.000 2.447 242 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 242 I C -0.863 175.287 176.117 0.054 0.000 1.023 242 I CA -0.668 60.657 61.300 0.041 0.000 1.083 242 I CB 1.732 39.730 38.000 -0.002 0.000 1.245 242 I HN 0.417 nan 8.210 nan 0.000 0.434 243 I N 5.152 125.773 120.570 0.084 0.000 2.331 243 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 243 I C 0.503 176.671 176.117 0.085 0.000 0.998 243 I CA -0.170 61.183 61.300 0.089 0.000 1.267 243 I CB 1.171 39.235 38.000 0.107 0.000 1.386 243 I HN 0.576 nan 8.210 nan 0.000 0.476 244 S N 3.962 119.700 115.700 0.064 0.000 2.607 244 S HA 0.990 5.459 4.470 -0.002 0.000 0.303 244 S C -0.107 174.519 174.600 0.044 0.000 1.086 244 S CA -0.372 57.854 58.200 0.043 0.000 0.995 244 S CB 2.702 65.902 63.200 0.000 0.000 1.084 244 S HN 0.900 nan 8.310 nan 0.000 0.507 245 G N -0.127 108.671 108.800 -0.004 0.000 2.827 245 G HA2 0.502 4.461 3.960 -0.002 0.000 0.202 245 G HA3 0.502 4.461 3.960 -0.002 0.000 0.202 245 G C 0.027 174.916 174.900 -0.018 0.000 1.185 245 G CA 0.632 45.719 45.100 -0.021 0.000 0.920 245 G HN 1.402 nan 8.290 nan 0.000 0.550 246 H N -1.399 117.527 119.070 -0.240 0.000 4.923 246 H HA -0.250 4.305 4.556 -0.002 0.000 0.073 246 H C 1.842 177.238 175.328 0.113 0.000 0.574 246 H CA 2.885 58.876 56.048 -0.095 0.000 1.046 246 H CB -1.144 28.513 29.762 -0.175 0.000 0.465 246 H HN 0.418 nan 8.280 nan 0.000 0.757 247 Q N -0.183 119.628 119.800 0.019 0.000 2.378 247 Q HA 0.035 4.373 4.340 -0.002 0.000 0.205 247 Q C 0.173 176.209 176.000 0.060 0.000 0.954 247 Q CA 0.827 56.602 55.803 -0.046 0.000 0.901 247 Q CB 0.198 28.962 28.738 0.043 0.000 0.981 247 Q HN 0.790 nan 8.270 nan 0.000 0.483 248 H N -2.636 116.418 119.070 -0.026 0.000 2.992 248 H HA -0.159 4.396 4.556 -0.002 0.000 0.266 248 H C 0.522 175.829 175.328 -0.035 0.000 1.200 248 H CA -0.304 55.729 56.048 -0.026 0.000 1.135 248 H CB -1.428 28.289 29.762 -0.075 0.000 1.282 248 H HN 0.418 nan 8.280 nan 0.000 0.351 249 G N 0.192 109.051 108.800 0.099 0.000 2.583 249 G HA2 0.642 4.600 3.960 -0.002 0.000 0.280 249 G HA3 0.642 4.600 3.960 -0.002 0.000 0.280 249 G C -0.143 174.768 174.900 0.018 0.000 1.376 249 G CA -0.812 44.324 45.100 0.060 0.000 1.043 249 G HN 0.097 nan 8.290 nan 0.000 0.538 250 L N -0.396 120.840 121.223 0.023 0.000 2.346 250 L HA 0.641 4.980 4.340 -0.002 0.000 0.276 250 L C -1.359 175.592 176.870 0.135 0.000 1.006 250 L CA -0.598 54.215 54.840 -0.045 0.000 0.817 250 L CB 2.052 44.003 42.059 -0.180 0.000 1.272 250 L HN 0.437 nan 8.230 nan 0.000 0.421 251 F N 4.884 124.809 119.950 -0.043 0.000 2.588 251 F HA 0.576 5.102 4.527 -0.001 0.000 0.314 251 F C -2.505 173.283 175.800 -0.020 0.000 1.134 251 F CA -1.556 56.430 58.000 -0.024 0.000 0.961 251 F CB 2.431 41.384 39.000 -0.078 0.000 1.239 251 F HN 0.200 nan 8.300 nan 0.000 0.448 252 P HA 0.362 nan 4.420 nan 0.000 0.274 252 P C -1.347 175.649 177.300 -0.506 0.000 1.246 252 P CA -0.170 62.115 63.100 -1.357 0.000 0.795 252 P CB 1.614 32.813 31.700 -0.836 0.000 1.006 253 S N -1.390 114.127 115.700 -0.306 0.000 2.565 253 S HA 0.555 5.024 4.470 -0.002 0.000 0.269 253 S C 0.803 175.428 174.600 0.042 0.000 1.153 253 S CA -0.212 57.967 58.200 -0.037 0.000 0.835 253 S CB 0.987 64.222 63.200 0.058 0.000 1.122 253 S HN 0.400 nan 8.310 nan 0.000 0.462 254 A N 0.753 123.571 122.820 -0.003 0.000 2.024 254 A HA -0.067 4.252 4.320 -0.002 0.000 0.220 254 A C 1.860 179.415 177.584 -0.047 0.000 1.164 254 A CA 1.857 53.886 52.037 -0.013 0.000 0.643 254 A CB -1.086 17.900 19.000 -0.023 0.000 0.806 254 A HN 0.992 nan 8.150 nan 0.000 0.451 255 E N -1.232 118.898 120.200 -0.118 0.000 2.219 255 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 255 E C 1.049 177.403 176.600 -0.411 0.000 0.998 255 E CA 1.429 57.651 56.400 -0.297 0.000 0.818 255 E CB -0.210 29.224 29.700 -0.444 0.000 0.741 255 E HN 0.804 nan 8.360 nan 0.000 0.477 256 Y N -0.138 120.098 120.300 -0.108 0.000 2.466 256 Y HA 0.306 4.854 4.550 -0.003 0.000 0.272 256 Y C 0.812 176.655 175.900 -0.096 0.000 1.169 256 Y CA 0.088 58.059 58.100 -0.215 0.000 1.285 256 Y CB 0.183 38.534 38.460 -0.183 0.000 1.078 256 Y HN 0.002 nan 8.280 nan 0.000 0.523 257 A N 0.452 123.310 122.820 0.064 0.000 2.524 257 A HA 0.422 4.740 4.320 -0.002 0.000 0.250 257 A C 1.596 179.207 177.584 0.045 0.000 1.078 257 A CA 0.844 52.925 52.037 0.072 0.000 0.761 257 A CB -0.769 18.255 19.000 0.038 0.000 1.012 257 A HN 0.866 nan 8.150 nan 0.000 0.500 258 G N 1.256 110.106 108.800 0.084 0.000 2.195 258 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.246 258 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.246 258 G C 0.216 175.167 174.900 0.084 0.000 0.984 258 G CA 0.076 45.217 45.100 0.068 0.000 0.633 258 G HN 1.419 nan 8.290 nan 0.000 0.525 259 V N 1.923 121.902 119.914 0.107 0.000 2.530 259 V HA 0.639 4.758 4.120 -0.002 0.000 0.282 259 V C 1.226 177.533 176.094 0.356 0.000 1.048 259 V CA -0.266 62.123 62.300 0.149 0.000 0.997 259 V CB 1.103 32.898 31.823 -0.047 0.000 0.987 259 V HN 1.226 nan 8.190 nan 0.000 0.477 260 A N 4.980 127.978 122.820 0.296 0.000 2.567 260 A HA 0.340 4.659 4.320 -0.002 0.000 0.240 260 A C 1.048 178.889 177.584 0.428 0.000 1.053 260 A CA 0.250 52.465 52.037 0.295 0.000 0.755 260 A CB -0.014 19.117 19.000 0.219 0.000 0.978 260 A HN 1.064 nan 8.150 nan 0.000 0.507 261 Q N -0.888 119.066 119.800 0.257 0.000 2.402 261 Q HA -0.189 4.150 4.340 -0.002 0.000 0.156 261 Q C -0.513 175.487 176.000 -0.001 0.000 0.563 261 Q CA 1.779 57.630 55.803 0.081 0.000 1.312 261 Q CB -2.176 26.542 28.738 -0.034 0.000 1.149 261 Q HN 0.708 nan 8.270 nan 0.000 1.029 262 F N 1.630 121.685 119.950 0.174 0.000 2.394 262 F HA 0.502 5.027 4.527 -0.003 0.000 0.340 262 F C 1.082 176.976 175.800 0.157 0.000 1.105 262 F CA -0.561 57.557 58.000 0.197 0.000 1.124 262 F CB 0.880 40.052 39.000 0.287 0.000 1.145 262 F HN -0.145 nan 8.300 nan 0.000 0.505 263 N N 2.686 121.566 118.700 0.301 0.000 2.573 263 N HA 0.194 4.933 4.740 -0.002 0.000 0.262 263 N C 0.252 175.873 175.510 0.185 0.000 1.029 263 N CA -0.138 53.032 53.050 0.199 0.000 0.882 263 N CB 1.538 40.095 38.487 0.116 0.000 1.204 263 N HN 0.396 nan 8.380 nan 0.000 0.519 264 V N 2.714 122.722 119.914 0.155 0.000 2.427 264 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 264 V C 1.939 178.029 176.094 -0.006 0.000 1.051 264 V CA 1.401 63.728 62.300 0.045 0.000 1.048 264 V CB -0.159 31.689 31.823 0.043 0.000 0.666 264 V HN 0.578 nan 8.190 nan 0.000 0.456 265 E N 0.692 120.908 120.200 0.027 0.000 2.077 265 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 265 E C 2.107 178.716 176.600 0.015 0.000 0.989 265 E CA 1.257 57.666 56.400 0.015 0.000 0.800 265 E CB -0.271 29.444 29.700 0.025 0.000 0.746 265 E HN 0.583 nan 8.360 nan 0.000 0.452 266 K N -0.450 119.969 120.400 0.032 0.000 2.400 266 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 266 K C 0.763 177.390 176.600 0.045 0.000 1.033 266 K CA 0.517 56.826 56.287 0.035 0.000 1.021 266 K CB 0.348 32.872 32.500 0.041 0.000 0.808 266 K HN 0.208 nan 8.250 nan 0.000 0.505 267 G N 2.995 111.820 108.800 0.042 0.000 2.314 267 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.292 267 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.292 267 G C -0.013 175.030 174.900 0.237 0.000 1.059 267 G CA 0.687 45.835 45.100 0.081 0.000 0.982 267 G HN 0.387 nan 8.290 nan 0.000 0.505 268 T N -2.217 112.473 114.554 0.226 0.000 2.907 268 T HA 0.796 5.145 4.350 -0.002 0.000 0.292 268 T C -0.298 174.422 174.700 0.033 0.000 1.043 268 T CA -1.062 61.109 62.100 0.119 0.000 1.003 268 T CB 2.742 71.635 68.868 0.042 0.000 1.084 268 T HN 0.668 nan 8.240 nan 0.000 0.483 269 I N 2.382 122.853 120.570 -0.165 0.000 2.478 269 I HA 0.411 4.579 4.170 -0.002 0.000 0.287 269 I C 0.164 176.075 176.117 -0.343 0.000 1.042 269 I CA -0.824 60.208 61.300 -0.446 0.000 1.067 269 I CB 1.720 39.292 38.000 -0.713 0.000 1.233 269 I HN 0.915 nan 8.210 nan 0.000 0.431 270 N N 4.847 123.358 118.700 -0.314 0.000 2.721 270 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 270 N C 0.843 176.267 175.510 -0.143 0.000 1.072 270 N CA 1.469 54.382 53.050 -0.228 0.000 0.710 270 N CB -0.693 37.616 38.487 -0.297 0.000 0.993 270 N HN 1.167 nan 8.380 nan 0.000 0.547 271 G N -1.810 106.930 108.800 -0.100 0.000 2.179 271 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.260 271 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.260 271 G C 0.187 175.057 174.900 -0.050 0.000 0.977 271 G CA 0.435 45.502 45.100 -0.055 0.000 0.641 271 G HN 0.553 nan 8.290 nan 0.000 0.533 272 I N 2.843 123.367 120.570 -0.077 0.000 2.359 272 I HA 0.343 4.512 4.170 -0.002 0.000 0.294 272 I C -1.847 174.250 176.117 -0.033 0.000 0.987 272 I CA -2.633 58.632 61.300 -0.058 0.000 1.225 272 I CB 1.940 39.888 38.000 -0.087 0.000 1.366 272 I HN -0.125 nan 8.210 nan 0.000 0.466 273 P HA 0.131 nan 4.420 nan 0.000 0.271 273 P C -0.875 176.451 177.300 0.044 0.000 1.216 273 P CA -0.009 63.117 63.100 0.044 0.000 0.771 273 P CB 1.289 33.016 31.700 0.045 0.000 0.864 274 V N 4.017 123.995 119.914 0.108 0.000 2.760 274 V HA 0.486 4.605 4.120 -0.002 0.000 0.309 274 V C 0.592 176.836 176.094 0.250 0.000 1.077 274 V CA -0.687 61.663 62.300 0.083 0.000 0.910 274 V CB 2.150 33.892 31.823 -0.135 0.000 1.008 274 V HN 0.572 nan 8.190 nan 0.000 0.424 278 S N 0.611 116.293 115.700 -0.030 0.000 3.790 278 S HA -0.093 4.376 4.470 -0.002 0.000 0.628 278 S C 0.107 174.696 174.600 -0.019 0.000 2.348 278 S CA 1.535 59.724 58.200 -0.019 0.000 3.927 278 S CB -1.341 61.898 63.200 0.066 0.000 0.236 278 S HN 1.697 nan 8.310 nan 0.000 0.953 279 S N -1.418 114.256 115.700 -0.043 0.000 2.596 279 S HA 0.608 5.077 4.470 -0.002 0.000 0.270 279 S C -0.764 173.925 174.600 0.149 0.000 1.155 279 S CA 0.428 58.553 58.200 -0.125 0.000 0.827 279 S CB 0.883 63.656 63.200 -0.711 0.000 1.130 279 S HN 1.712 nan 8.310 nan 0.000 0.467 280 W N 0.384 121.655 121.300 -0.048 0.000 3.520 280 W HA -0.139 4.519 4.660 -0.003 0.000 0.305 280 W C 1.424 178.013 176.519 0.117 0.000 1.150 280 W CA 1.579 58.925 57.345 0.002 0.000 0.656 280 W CB -2.069 27.289 29.460 -0.170 0.000 2.198 280 W HN 2.346 nan 8.180 nan 0.000 1.417 281 G N -1.140 107.841 108.800 0.301 0.000 2.143 281 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.248 281 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.248 281 G C 1.256 176.297 174.900 0.236 0.000 0.991 281 G CA 0.616 45.861 45.100 0.242 0.000 0.689 281 G HN 0.419 nan 8.290 nan 0.000 0.522 282 K N -1.472 119.091 120.400 0.271 0.000 2.283 282 K HA 0.150 4.469 4.320 -0.002 0.000 0.202 282 K C 0.446 177.104 176.600 0.098 0.000 1.048 282 K CA 0.856 57.275 56.287 0.219 0.000 0.948 282 K CB 0.128 32.794 32.500 0.277 0.000 0.742 282 K HN 0.574 nan 8.250 nan 0.000 0.458 283 Y N -0.843 119.509 120.300 0.087 0.000 2.553 283 Y HA 0.350 4.899 4.550 -0.002 0.000 0.347 283 Y C -0.947 174.990 175.900 0.061 0.000 1.019 283 Y CA -1.465 56.675 58.100 0.066 0.000 1.032 283 Y CB 1.606 40.100 38.460 0.056 0.000 1.284 283 Y HN -0.229 nan 8.280 nan 0.000 0.466 284 L N 1.650 122.985 121.223 0.186 0.000 2.317 284 L HA 0.825 5.164 4.340 -0.002 0.000 0.281 284 L C 0.035 176.953 176.870 0.080 0.000 1.024 284 L CA -0.123 54.776 54.840 0.098 0.000 0.810 284 L CB 1.395 43.466 42.059 0.020 0.000 1.240 284 L HN 0.712 nan 8.230 nan 0.000 0.427 285 G N 3.900 112.732 108.800 0.053 0.000 2.395 285 G HA2 0.558 4.517 3.960 -0.002 0.000 0.283 285 G HA3 0.558 4.517 3.960 -0.002 0.000 0.283 285 G C -1.402 173.475 174.900 -0.038 0.000 1.178 285 G CA -0.355 44.765 45.100 0.034 0.000 0.837 285 G HN 0.533 nan 8.290 nan 0.000 0.518 286 V N 3.492 123.382 119.914 -0.040 0.000 2.524 286 V HA 0.365 4.484 4.120 -0.002 0.000 0.297 286 V C -0.306 175.788 176.094 -0.000 0.000 1.035 286 V CA -0.504 61.748 62.300 -0.080 0.000 0.867 286 V CB 1.426 33.144 31.823 -0.175 0.000 1.004 286 V HN 0.656 nan 8.190 nan 0.000 0.426 287 I N 3.874 124.453 120.570 0.016 0.000 2.378 287 I HA 0.472 4.641 4.170 -0.002 0.000 0.291 287 I C -0.702 175.456 176.117 0.068 0.000 0.992 287 I CA -0.381 60.946 61.300 0.044 0.000 1.154 287 I CB 1.853 39.880 38.000 0.044 0.000 1.315 287 I HN 0.532 nan 8.210 nan 0.000 0.448 288 D N 7.993 128.448 120.400 0.092 0.000 2.217 288 D HA 0.511 5.150 4.640 -0.002 0.000 0.243 288 D C -0.596 175.760 176.300 0.094 0.000 1.054 288 D CA -0.248 53.844 54.000 0.155 0.000 0.838 288 D CB 2.624 43.528 40.800 0.173 0.000 1.162 288 D HN 0.251 nan 8.370 nan 0.000 0.472 289 L N 2.333 123.630 121.223 0.122 0.000 2.341 289 L HA 0.355 4.694 4.340 -0.002 0.000 0.278 289 L C 0.026 176.946 176.870 0.083 0.000 1.005 289 L CA -0.936 53.946 54.840 0.070 0.000 0.818 289 L CB 1.737 43.820 42.059 0.041 0.000 1.259 289 L HN -0.035 nan 8.230 nan 0.000 0.418 290 K N 5.429 125.849 120.400 0.034 0.000 2.281 290 K HA 0.525 4.844 4.320 -0.002 0.000 0.272 290 K C -0.726 175.923 176.600 0.083 0.000 1.048 290 K CA -0.331 55.980 56.287 0.040 0.000 0.898 290 K CB 1.674 34.170 32.500 -0.008 0.000 1.128 290 K HN 0.506 nan 8.250 nan 0.000 0.460 291 L N 2.084 123.382 121.223 0.125 0.000 2.307 291 L HA 0.403 4.742 4.340 -0.002 0.000 0.282 291 L C 0.324 177.419 176.870 0.375 0.000 1.051 291 L CA -0.448 54.529 54.840 0.228 0.000 0.804 291 L CB 1.010 43.124 42.059 0.091 0.000 1.197 291 L HN 0.433 nan 8.230 nan 0.000 0.431 292 E N 2.223 122.652 120.200 0.381 0.000 2.272 292 E HA 0.319 4.668 4.350 -0.002 0.000 0.269 292 E C -1.219 175.354 176.600 -0.044 0.000 0.877 292 E CA -0.885 55.630 56.400 0.192 0.000 0.755 292 E CB 2.958 32.701 29.700 0.072 0.000 1.192 292 E HN 0.338 nan 8.360 nan 0.000 0.422 293 K N 1.755 121.866 120.400 -0.483 0.000 2.156 293 K HA 0.723 5.041 4.320 -0.002 0.000 0.271 293 K C -1.467 174.880 176.600 -0.421 0.000 0.995 293 K CA -0.303 55.466 56.287 -0.863 0.000 0.890 293 K CB 1.331 32.876 32.500 -1.592 0.000 1.073 293 K HN 0.465 nan 8.250 nan 0.000 0.454 294 A N 3.271 125.889 122.820 -0.336 0.000 2.572 294 A HA 0.415 4.734 4.320 -0.002 0.000 0.295 294 A C -1.073 176.406 177.584 -0.176 0.000 1.072 294 A CA -0.623 51.293 52.037 -0.201 0.000 0.691 294 A CB 0.926 19.851 19.000 -0.125 0.000 1.291 294 A HN 0.921 nan 8.150 nan 0.000 0.404 295 D N 0.691 121.014 120.400 -0.129 0.000 2.782 295 D HA -0.226 4.413 4.640 -0.002 0.000 0.231 295 D C 1.181 177.414 176.300 -0.112 0.000 1.163 295 D CA 2.787 56.728 54.000 -0.099 0.000 0.680 295 D CB -1.474 39.283 40.800 -0.071 0.000 1.062 295 D HN 2.153 nan 8.370 nan 0.000 0.425 296 G N -0.758 107.946 108.800 -0.160 0.000 2.189 296 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.267 296 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.267 296 G C 0.283 175.078 174.900 -0.175 0.000 0.975 296 G CA 1.037 46.042 45.100 -0.158 0.000 0.644 296 G HN 1.208 nan 8.290 nan 0.000 0.537 297 S N -0.603 114.983 115.700 -0.191 0.000 2.454 297 S HA 0.658 5.127 4.470 -0.002 0.000 0.306 297 S C -0.212 174.280 174.600 -0.180 0.000 1.100 297 S CA -0.652 57.479 58.200 -0.116 0.000 1.087 297 S CB 0.913 64.090 63.200 -0.038 0.000 1.019 297 S HN 0.400 nan 8.310 nan 0.000 0.480 298 W N 3.698 124.991 121.300 -0.011 0.000 2.251 298 W HA 0.536 5.194 4.660 -0.003 0.000 0.329 298 W C 0.664 177.174 176.519 -0.014 0.000 1.234 298 W CA -0.403 56.935 57.345 -0.011 0.000 1.228 298 W CB 0.925 30.378 29.460 -0.012 0.000 1.135 298 W HN 0.743 nan 8.180 nan 0.000 0.576 299 K N -0.097 120.451 120.400 0.248 0.000 2.480 299 K HA 0.721 5.040 4.320 -0.002 0.000 0.258 299 K C -1.588 175.100 176.600 0.147 0.000 0.990 299 K CA -1.049 55.324 56.287 0.143 0.000 0.857 299 K CB 1.504 34.044 32.500 0.068 0.000 1.384 299 K HN 0.170 nan 8.250 nan 0.000 0.446 300 V N 2.186 122.152 119.914 0.086 0.000 2.353 300 V HA 0.177 4.295 4.120 -0.002 0.000 0.264 300 V C 1.079 177.202 176.094 0.048 0.000 1.049 300 V CA 0.024 62.362 62.300 0.064 0.000 0.896 300 V CB 0.165 32.009 31.823 0.035 0.000 1.025 300 V HN 0.992 nan 8.190 nan 0.000 0.475 301 A N 3.636 126.488 122.820 0.054 0.000 1.970 301 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 301 A C 0.818 178.413 177.584 0.019 0.000 1.170 301 A CA 1.061 53.118 52.037 0.035 0.000 0.645 301 A CB 0.004 19.028 19.000 0.040 0.000 0.816 301 A HN 0.723 nan 8.150 nan 0.000 0.447 302 D N -2.297 118.112 120.400 0.016 0.000 2.623 302 D HA 0.534 5.173 4.640 -0.002 0.000 0.241 302 D C -1.084 175.218 176.300 0.003 0.000 1.241 302 D CA 0.486 54.488 54.000 0.003 0.000 0.788 302 D CB 1.766 42.559 40.800 -0.011 0.000 1.413 302 D HN 0.267 nan 8.370 nan 0.000 0.429 303 S N 0.834 116.536 115.700 0.003 0.000 2.588 303 S HA 0.772 5.241 4.470 -0.002 0.000 0.269 303 S C -1.377 173.232 174.600 0.016 0.000 1.157 303 S CA -0.958 57.249 58.200 0.011 0.000 0.824 303 S CB 2.292 65.503 63.200 0.018 0.000 1.126 303 S HN 0.498 nan 8.310 nan 0.000 0.464 304 K N -0.013 120.403 120.400 0.027 0.000 2.543 304 K HA 0.582 4.901 4.320 -0.002 0.000 0.255 304 K C -0.927 175.702 176.600 0.049 0.000 0.934 304 K CA -0.538 55.770 56.287 0.035 0.000 0.810 304 K CB 1.820 34.336 32.500 0.027 0.000 1.315 304 K HN 1.071 nan 8.250 nan 0.000 0.433 305 G N 1.553 110.387 108.800 0.058 0.000 2.470 305 G HA2 0.602 4.561 3.960 -0.002 0.000 0.320 305 G HA3 0.602 4.561 3.960 -0.002 0.000 0.320 305 G C -1.164 173.760 174.900 0.041 0.000 1.245 305 G CA -0.371 44.771 45.100 0.070 0.000 0.935 305 G HN 0.454 nan 8.290 nan 0.000 0.476 306 S N 0.125 115.848 115.700 0.038 0.000 2.618 306 S HA 0.711 5.180 4.470 -0.002 0.000 0.277 306 S C -0.534 174.091 174.600 0.042 0.000 1.138 306 S CA -0.656 57.560 58.200 0.027 0.000 0.844 306 S CB 1.686 64.912 63.200 0.044 0.000 1.127 306 S HN 0.927 nan 8.310 nan 0.000 0.474 307 I N -0.935 119.673 120.570 0.064 0.000 2.689 307 I HA 0.804 4.973 4.170 -0.002 0.000 0.299 307 I C -0.868 175.387 176.117 0.231 0.000 1.059 307 I CA -0.649 60.734 61.300 0.138 0.000 1.055 307 I CB 2.134 40.200 38.000 0.111 0.000 1.243 307 I HN 0.652 nan 8.210 nan 0.000 0.425 308 E N 3.380 123.733 120.200 0.255 0.000 2.234 308 E HA 0.380 4.729 4.350 -0.002 0.000 0.266 308 E C -1.262 175.339 176.600 0.001 0.000 0.877 308 E CA -0.608 55.889 56.400 0.162 0.000 0.758 308 E CB 2.129 31.914 29.700 0.141 0.000 1.170 308 E HN 0.739 nan 8.360 nan 0.000 0.415 309 S N 3.446 118.964 115.700 -0.303 0.000 2.580 309 S HA 0.135 4.604 4.470 -0.002 0.000 0.274 309 S C 1.504 175.916 174.600 -0.313 0.000 1.329 309 S CA -0.456 57.285 58.200 -0.764 0.000 1.036 309 S CB 0.390 63.163 63.200 -0.712 0.000 0.919 309 S HN 0.591 nan 8.310 nan 0.000 0.515 310 I N 2.305 122.714 120.570 -0.269 0.000 2.546 310 I HA 0.227 4.396 4.170 -0.002 0.000 0.255 310 I C 1.024 177.080 176.117 -0.102 0.000 1.163 310 I CA 0.233 61.465 61.300 -0.113 0.000 1.457 310 I CB -0.697 37.274 38.000 -0.049 0.000 1.092 310 I HN 0.523 nan 8.210 nan 0.000 0.434 311 A N 1.920 124.657 122.820 -0.140 0.000 2.524 311 A HA 0.420 4.739 4.320 -0.002 0.000 0.250 311 A C 1.506 179.047 177.584 -0.071 0.000 1.078 311 A CA 0.586 52.569 52.037 -0.089 0.000 0.761 311 A CB -0.646 18.304 19.000 -0.083 0.000 1.012 311 A HN 0.982 nan 8.150 nan 0.000 0.500 312 G N 2.298 111.071 108.800 -0.045 0.000 2.234 312 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.260 312 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.260 312 G C 0.676 175.559 174.900 -0.029 0.000 0.987 312 G CA 0.663 45.744 45.100 -0.032 0.000 0.625 312 G HN 0.732 nan 8.290 nan 0.000 0.532 313 N N -0.767 117.912 118.700 -0.034 0.000 2.317 313 N HA 0.261 4.999 4.740 -0.002 0.000 0.199 313 N C 0.013 175.510 175.510 -0.022 0.000 1.145 313 N CA 0.884 53.919 53.050 -0.024 0.000 0.882 313 N CB 1.500 39.976 38.487 -0.018 0.000 1.113 313 N HN 0.342 nan 8.380 nan 0.000 0.486 314 V N 1.155 121.053 119.914 -0.027 0.000 2.588 314 V HA 0.334 4.453 4.120 -0.002 0.000 0.304 314 V C 0.645 176.724 176.094 -0.026 0.000 1.042 314 V CA -0.441 61.846 62.300 -0.022 0.000 0.877 314 V CB 1.936 33.748 31.823 -0.018 0.000 0.996 314 V HN 0.244 nan 8.190 nan 0.000 0.425 315 T N -1.346 113.194 114.554 -0.024 0.000 3.058 315 T HA 0.296 4.645 4.350 -0.002 0.000 0.278 315 T C 0.426 175.109 174.700 -0.028 0.000 0.974 315 T CA 0.442 62.526 62.100 -0.027 0.000 0.893 315 T CB 0.300 69.154 68.868 -0.023 0.000 1.138 315 T HN 0.820 nan 8.240 nan 0.000 0.529 316 S N 0.150 115.834 115.700 -0.026 0.000 2.685 316 S HA 0.695 5.163 4.470 -0.002 0.000 0.282 316 S C -1.083 173.500 174.600 -0.027 0.000 1.159 316 S CA -1.229 56.954 58.200 -0.027 0.000 0.833 316 S CB 1.833 65.019 63.200 -0.023 0.000 1.151 316 S HN 0.293 nan 8.310 nan 0.000 0.485 317 R N 1.383 121.864 120.500 -0.031 0.000 2.390 317 R HA 0.309 4.647 4.340 -0.002 0.000 0.291 317 R C 0.088 176.376 176.300 -0.021 0.000 1.070 317 R CA -0.488 55.593 56.100 -0.031 0.000 1.014 317 R CB 0.471 30.745 30.300 -0.044 0.000 1.007 317 R HN 0.693 nan 8.270 nan 0.000 0.466 318 N N 2.387 121.079 118.700 -0.013 0.000 2.468 318 N HA -0.085 4.654 4.740 -0.002 0.000 0.265 318 N C 0.241 175.745 175.510 -0.010 0.000 1.199 318 N CA 0.370 53.415 53.050 -0.007 0.000 0.928 318 N CB 0.852 39.342 38.487 0.004 0.000 1.059 318 N HN 0.589 nan 8.380 nan 0.000 0.467 319 E N 1.865 122.059 120.200 -0.009 0.000 2.153 319 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 319 E C 1.198 177.796 176.600 -0.004 0.000 0.988 319 E CA 1.354 57.749 56.400 -0.009 0.000 0.811 319 E CB 0.187 29.882 29.700 -0.008 0.000 0.746 319 E HN 0.666 nan 8.360 nan 0.000 0.466 320 T N 0.588 115.144 114.554 0.003 0.000 2.708 320 T HA -0.129 4.219 4.350 -0.002 0.000 0.266 320 T C 2.078 176.787 174.700 0.015 0.000 1.037 320 T CA 1.059 63.166 62.100 0.011 0.000 1.146 320 T CB -0.177 68.700 68.868 0.016 0.000 0.865 320 T HN -0.016 nan 8.240 nan 0.000 0.435 321 V N 1.615 121.538 119.914 0.015 0.000 2.261 321 V HA -0.201 3.917 4.120 -0.002 0.000 0.246 321 V C 2.809 178.901 176.094 -0.004 0.000 1.047 321 V CA 2.142 64.451 62.300 0.016 0.000 1.015 321 V CB -1.253 30.580 31.823 0.017 0.000 0.642 321 V HN 0.519 nan 8.190 nan 0.000 0.446 322 T N 0.417 114.958 114.554 -0.021 0.000 2.684 322 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 322 T C 1.840 176.526 174.700 -0.022 0.000 1.036 322 T CA 1.770 63.846 62.100 -0.040 0.000 1.148 322 T CB -0.421 68.419 68.868 -0.047 0.000 0.863 322 T HN 0.409 nan 8.240 nan 0.000 0.436 323 N N 0.722 119.416 118.700 -0.010 0.000 2.166 323 N HA -0.058 4.681 4.740 -0.002 0.000 0.186 323 N C 2.069 177.581 175.510 0.004 0.000 1.019 323 N CA 1.288 54.336 53.050 -0.003 0.000 0.856 323 N CB -0.715 37.772 38.487 -0.000 0.000 0.993 323 N HN 0.384 nan 8.380 nan 0.000 0.426 324 T N 0.739 115.299 114.554 0.011 0.000 2.812 324 T HA -0.027 4.322 4.350 -0.002 0.000 0.264 324 T C 1.806 176.520 174.700 0.023 0.000 1.042 324 T CA 0.539 62.652 62.100 0.021 0.000 1.140 324 T CB -0.043 68.844 68.868 0.033 0.000 0.870 324 T HN 0.086 nan 8.240 nan 0.000 0.445 325 I N 0.701 121.282 120.570 0.019 0.000 3.603 325 I HA 0.141 4.310 4.170 -0.002 0.000 0.297 325 I C 2.317 178.452 176.117 0.030 0.000 1.269 325 I CA 0.325 61.642 61.300 0.028 0.000 1.361 325 I CB -0.398 37.620 38.000 0.029 0.000 1.063 325 I HN 0.172 nan 8.210 nan 0.000 0.448 326 Q N 0.194 120.002 119.800 0.014 0.000 2.062 326 Q HA -0.360 3.978 4.340 -0.002 0.000 0.209 326 Q C 2.190 178.202 176.000 0.021 0.000 0.996 326 Q CA 2.538 58.357 55.803 0.026 0.000 0.859 326 Q CB -0.189 28.551 28.738 0.005 0.000 0.920 326 Q HN 0.479 nan 8.270 nan 0.000 0.415 327 Q N -0.306 119.488 119.800 -0.010 0.000 2.050 327 Q HA -0.126 4.212 4.340 -0.002 0.000 0.202 327 Q C 1.922 177.859 176.000 -0.104 0.000 0.980 327 Q CA 2.519 58.294 55.803 -0.047 0.000 0.840 327 Q CB -0.583 28.135 28.738 -0.032 0.000 0.898 327 Q HN 0.488 nan 8.270 nan 0.000 0.424 328 T N -0.501 114.005 114.554 -0.080 0.000 2.746 328 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 328 T C 1.422 175.971 174.700 -0.251 0.000 1.039 328 T CA 1.544 63.542 62.100 -0.169 0.000 1.142 328 T CB -0.553 68.292 68.868 -0.038 0.000 0.866 328 T HN 0.561 nan 8.240 nan 0.000 0.444 329 H N 1.418 120.383 119.070 -0.174 0.000 2.319 329 H HA -0.044 4.510 4.556 -0.002 0.000 0.299 329 H C 2.326 177.539 175.328 -0.192 0.000 1.092 329 H CA 1.811 57.779 56.048 -0.134 0.000 1.302 329 H CB -0.211 29.501 29.762 -0.083 0.000 1.373 329 H HN 0.381 nan 8.280 nan 0.000 0.497 330 Q N -0.403 119.218 119.800 -0.298 0.000 2.119 330 Q HA -0.123 4.216 4.340 -0.002 0.000 0.201 330 Q C 1.967 177.756 176.000 -0.352 0.000 0.972 330 Q CA 1.166 56.772 55.803 -0.328 0.000 0.847 330 Q CB 0.061 28.695 28.738 -0.173 0.000 0.903 330 Q HN 0.535 nan 8.270 nan 0.000 0.433 331 N N -0.092 118.351 118.700 -0.429 0.000 2.166 331 N HA -0.102 4.636 4.740 -0.002 0.000 0.186 331 N C 1.691 176.750 175.510 -0.753 0.000 1.019 331 N CA 1.510 54.200 53.050 -0.600 0.000 0.856 331 N CB -0.447 37.559 38.487 -0.801 0.000 0.993 331 N HN 0.168 nan 8.380 nan 0.000 0.426 332 T N 1.737 115.817 114.554 -0.789 0.000 2.777 332 T HA 0.027 4.376 4.350 -0.002 0.000 0.266 332 T C 2.104 176.636 174.700 -0.279 0.000 1.040 332 T CA 0.554 62.328 62.100 -0.544 0.000 1.141 332 T CB -0.206 68.317 68.868 -0.575 0.000 0.868 332 T HN 0.134 nan 8.240 nan 0.000 0.444 333 L N 0.767 121.804 121.223 -0.310 0.000 2.042 333 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 333 L C 2.797 179.597 176.870 -0.115 0.000 1.076 333 L CA 1.582 56.315 54.840 -0.177 0.000 0.749 333 L CB -0.526 41.377 42.059 -0.260 0.000 0.893 333 L HN 0.354 nan 8.230 nan 0.000 0.432 334 E N -0.288 119.829 120.200 -0.139 0.000 2.077 334 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 334 E C 2.240 178.833 176.600 -0.012 0.000 0.989 334 E CA 1.402 57.758 56.400 -0.073 0.000 0.800 334 E CB -0.216 29.433 29.700 -0.085 0.000 0.746 334 E HN 0.470 nan 8.360 nan 0.000 0.452 335 Y N 0.771 120.990 120.300 -0.135 0.000 2.165 335 Y HA -0.202 4.346 4.550 -0.002 0.000 0.286 335 Y C 1.933 177.832 175.900 -0.001 0.000 1.155 335 Y CA 1.566 59.645 58.100 -0.036 0.000 1.164 335 Y CB -0.384 38.063 38.460 -0.021 0.000 0.978 335 Y HN -0.081 nan 8.280 nan 0.000 0.513 336 V N 0.606 120.360 119.914 -0.266 0.000 2.548 336 V HA -0.192 3.927 4.120 -0.002 0.000 0.249 336 V C 2.241 178.244 176.094 -0.151 0.000 1.055 336 V CA 2.051 64.175 62.300 -0.293 0.000 1.065 336 V CB -0.513 31.249 31.823 -0.101 0.000 0.681 336 V HN 0.285 nan 8.190 nan 0.000 0.462 337 R N -0.392 120.058 120.500 -0.082 0.000 2.275 337 R HA 0.079 4.417 4.340 -0.002 0.000 0.199 337 R C 0.685 176.963 176.300 -0.036 0.000 0.989 337 R CA -0.037 56.041 56.100 -0.036 0.000 1.016 337 R CB -0.056 30.234 30.300 -0.017 0.000 0.918 337 R HN 0.495 nan 8.270 nan 0.000 0.473 338 K N 0.000 120.367 120.400 -0.054 0.000 2.780 338 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 338 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 338 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 338 K HN 0.000 nan 8.250 nan 0.000 0.543