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 3ec7_1_G DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 3 L N 1.884 123.114 121.223 0.012 0.000 2.358 3 L HA 0.690 5.030 4.340 0.000 0.000 0.268 3 L C 0.311 177.203 176.870 0.038 0.000 1.032 3 L CA -1.150 53.728 54.840 0.062 0.000 0.805 3 L CB 1.606 43.768 42.059 0.172 0.000 1.253 3 L HN 0.601 nan 8.230 nan 0.000 0.452 4 K N 1.381 121.822 120.400 0.070 0.000 2.235 4 K HA 0.724 5.044 4.320 0.000 0.000 0.266 4 K C -1.000 175.658 176.600 0.098 0.000 0.980 4 K CA -0.500 55.817 56.287 0.051 0.000 0.849 4 K CB 1.975 34.501 32.500 0.044 0.000 1.098 4 K HN 0.631 nan 8.250 nan 0.000 0.445 5 A N 1.842 124.702 122.820 0.068 0.000 2.355 5 A HA 0.711 5.031 4.320 0.000 0.000 0.317 5 A C -0.341 177.289 177.584 0.077 0.000 1.094 5 A CA -0.721 51.381 52.037 0.108 0.000 0.764 5 A CB 1.556 20.618 19.000 0.103 0.000 1.230 5 A HN 0.742 nan 8.150 nan 0.000 0.448 6 G N 1.341 110.202 108.800 0.102 0.000 2.368 6 G HA2 0.565 4.525 3.960 0.000 0.000 0.320 6 G HA3 0.565 4.525 3.960 0.000 0.000 0.320 6 G C -0.512 174.439 174.900 0.086 0.000 1.158 6 G CA -0.468 44.690 45.100 0.096 0.000 0.912 6 G HN 0.684 nan 8.290 nan 0.000 0.456 7 I N 1.763 122.375 120.570 0.069 0.000 2.353 7 I HA 0.276 4.446 4.170 0.000 0.000 0.293 7 I C -0.363 175.800 176.117 0.077 0.000 0.992 7 I CA -0.909 60.427 61.300 0.061 0.000 1.268 7 I CB 2.034 40.053 38.000 0.030 0.000 1.387 7 I HN 0.006 nan 8.210 nan 0.000 0.478 8 V N 5.193 125.147 119.914 0.066 0.000 2.304 8 V HA 0.690 4.810 4.120 0.000 0.000 0.278 8 V C 0.339 176.462 176.094 0.048 0.000 1.018 8 V CA -0.428 61.908 62.300 0.061 0.000 0.814 8 V CB 0.794 32.627 31.823 0.017 0.000 1.021 8 V HN 1.087 nan 8.190 nan 0.000 0.440 9 G N 5.863 114.702 108.800 0.065 0.000 3.017 9 G HA2 -0.097 3.863 3.960 0.000 0.000 0.680 9 G HA3 -0.097 3.863 3.960 0.000 0.000 0.680 9 G C -0.721 174.209 174.900 0.050 0.000 1.179 9 G CA -0.921 44.214 45.100 0.058 0.000 1.142 9 G HN 0.473 nan 8.290 nan 0.000 0.489 10 I N 2.597 123.197 120.570 0.051 0.000 2.889 10 I HA 0.350 4.520 4.170 0.000 0.000 0.315 10 I C 1.408 177.547 176.117 0.037 0.000 1.207 10 I CA -0.191 61.134 61.300 0.042 0.000 1.202 10 I CB -0.337 37.693 38.000 0.050 0.000 1.693 10 I HN 0.536 nan 8.210 nan 0.000 0.538 14 G N 0.561 109.276 108.800 -0.141 0.000 2.440 14 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 14 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 14 G C 1.563 176.432 174.900 -0.051 0.000 1.154 14 G CA 1.616 46.682 45.100 -0.056 0.000 0.767 14 G HN 0.425 nan 8.290 nan 0.000 0.552 15 S N 0.282 115.955 115.700 -0.046 0.000 2.368 15 S HA -0.111 4.359 4.470 0.000 0.000 0.224 15 S C 2.044 176.576 174.600 -0.113 0.000 1.029 15 S CA 1.779 59.968 58.200 -0.019 0.000 0.988 15 S CB -0.340 62.900 63.200 0.067 0.000 0.838 15 S HN 0.377 nan 8.310 nan 0.000 0.462 16 D N 0.351 120.674 120.400 -0.129 0.000 2.117 16 D HA -0.074 4.566 4.640 0.000 0.000 0.198 16 D C 1.826 178.078 176.300 -0.081 0.000 0.982 16 D CA 1.146 55.058 54.000 -0.147 0.000 0.828 16 D CB -0.702 39.999 40.800 -0.165 0.000 0.967 16 D HN 0.484 nan 8.370 nan 0.000 0.464 17 H N 0.419 119.398 119.070 -0.151 0.000 2.387 17 H HA -0.073 4.483 4.556 0.000 0.000 0.299 17 H C 2.125 177.294 175.328 -0.264 0.000 1.099 17 H CA 0.421 56.383 56.048 -0.144 0.000 1.315 17 H CB -0.626 29.117 29.762 -0.032 0.000 1.380 17 H HN 0.105 nan 8.280 nan 0.000 0.513 18 L N 0.871 122.026 121.223 -0.114 0.000 2.012 18 L HA -0.154 4.186 4.340 0.000 0.000 0.210 18 L C 2.626 179.310 176.870 -0.309 0.000 1.073 18 L CA 1.775 56.495 54.840 -0.199 0.000 0.748 18 L CB -0.466 41.500 42.059 -0.154 0.000 0.891 18 L HN 0.078 nan 8.230 nan 0.000 0.431 19 R N -0.592 119.638 120.500 -0.450 0.000 2.062 19 R HA -0.153 4.187 4.340 0.000 0.000 0.231 19 R C 2.462 178.587 176.300 -0.290 0.000 1.136 19 R CA 1.561 57.335 56.100 -0.543 0.000 0.948 19 R CB -0.265 29.555 30.300 -0.799 0.000 0.845 19 R HN 0.356 nan 8.270 nan 0.000 0.430 20 R N 0.337 120.714 120.500 -0.206 0.000 2.115 20 R HA -0.185 4.155 4.340 0.000 0.000 0.239 20 R C 2.470 178.623 176.300 -0.246 0.000 1.133 20 R CA 2.179 58.189 56.100 -0.151 0.000 0.935 20 R CB -0.625 29.640 30.300 -0.058 0.000 0.853 20 R HN 0.296 nan 8.270 nan 0.000 0.433 21 L N -0.278 120.725 121.223 -0.368 0.000 2.083 21 L HA -0.151 4.189 4.340 0.000 0.000 0.209 21 L C 2.674 179.337 176.870 -0.344 0.000 1.083 21 L CA 1.220 55.776 54.840 -0.474 0.000 0.752 21 L CB -0.523 41.191 42.059 -0.576 0.000 0.899 21 L HN 0.293 nan 8.230 nan 0.000 0.433 22 A N -0.175 122.488 122.820 -0.263 0.000 1.897 22 A HA -0.123 4.197 4.320 0.000 0.000 0.215 22 A C 2.051 179.541 177.584 -0.155 0.000 1.181 22 A CA 1.531 53.453 52.037 -0.193 0.000 0.620 22 A CB -0.270 18.635 19.000 -0.157 0.000 0.821 22 A HN 0.383 nan 8.150 nan 0.000 0.443 23 N N -1.241 117.370 118.700 -0.148 0.000 2.420 23 N HA -0.005 4.735 4.740 0.000 0.000 0.185 23 N C 1.585 177.043 175.510 -0.088 0.000 1.033 23 N CA 1.873 54.864 53.050 -0.099 0.000 0.879 23 N CB -0.461 37.980 38.487 -0.076 0.000 1.071 23 N HN 0.359 nan 8.380 nan 0.000 0.437 24 T N 0.852 115.350 114.554 -0.093 0.000 3.031 24 T HA 0.172 4.522 4.350 0.000 0.000 0.254 24 T C 0.751 175.407 174.700 -0.073 0.000 1.060 24 T CA 0.172 62.235 62.100 -0.061 0.000 1.135 24 T CB 0.430 69.281 68.868 -0.029 0.000 0.896 24 T HN -0.126 nan 8.240 nan 0.000 0.472 25 V N 3.554 123.387 119.914 -0.135 0.000 2.432 25 V HA 0.434 4.554 4.120 0.000 0.000 0.275 25 V C 0.350 176.336 176.094 -0.181 0.000 1.043 25 V CA -1.040 61.169 62.300 -0.153 0.000 0.925 25 V CB 1.058 32.734 31.823 -0.244 0.000 0.985 25 V HN 0.435 nan 8.190 nan 0.000 0.466 26 S N 3.024 118.656 115.700 -0.114 0.000 2.541 26 S HA 0.687 5.157 4.470 0.000 0.000 0.283 26 S C 0.896 175.429 174.600 -0.112 0.000 1.196 26 S CA 0.182 58.320 58.200 -0.103 0.000 1.062 26 S CB 1.406 64.576 63.200 -0.050 0.000 1.009 26 S HN 2.152 nan 8.310 nan 0.000 0.502 27 G N -0.010 108.719 108.800 -0.119 0.000 2.132 27 G HA2 -0.121 3.839 3.960 0.000 0.000 0.234 27 G HA3 -0.121 3.839 3.960 0.000 0.000 0.234 27 G C -0.159 174.625 174.900 -0.194 0.000 0.989 27 G CA 0.054 45.097 45.100 -0.094 0.000 0.676 27 G HN 1.745 nan 8.290 nan 0.000 0.522 28 V N -0.897 118.810 119.914 -0.345 0.000 3.012 28 V HA 0.850 4.970 4.120 0.000 0.000 0.307 28 V C -1.335 174.554 176.094 -0.342 0.000 1.166 28 V CA -0.376 61.616 62.300 -0.514 0.000 0.974 28 V CB 2.143 33.178 31.823 -1.313 0.000 1.040 28 V HN 0.414 nan 8.190 nan 0.000 0.428 29 E N 3.445 123.494 120.200 -0.252 0.000 2.278 29 E HA 0.503 4.853 4.350 0.000 0.000 0.272 29 E C -1.731 174.790 176.600 -0.132 0.000 0.890 29 E CA -0.583 55.718 56.400 -0.165 0.000 0.770 29 E CB 2.390 32.031 29.700 -0.099 0.000 1.212 29 E HN 0.601 nan 8.360 nan 0.000 0.415 30 V N 5.171 125.008 119.914 -0.127 0.000 2.427 30 V HA 0.039 4.159 4.120 0.000 0.000 0.268 30 V C 1.175 177.249 176.094 -0.033 0.000 1.046 30 V CA 0.165 62.415 62.300 -0.083 0.000 0.970 30 V CB 0.838 32.603 31.823 -0.097 0.000 1.001 30 V HN 0.650 nan 8.190 nan 0.000 0.476 31 V N 2.332 122.248 119.914 0.004 0.000 3.635 31 V HA 0.746 4.866 4.120 0.000 0.000 0.266 31 V C 0.591 176.725 176.094 0.066 0.000 1.316 31 V CA 0.728 63.046 62.300 0.029 0.000 1.060 31 V CB 0.395 32.240 31.823 0.037 0.000 0.820 31 V HN 0.833 nan 8.190 nan 0.000 0.447 32 A N -0.543 122.332 122.820 0.092 0.000 2.549 32 A HA 0.870 5.190 4.320 0.000 0.000 0.297 32 A C -1.319 176.349 177.584 0.140 0.000 1.061 32 A CA -0.314 51.819 52.037 0.160 0.000 0.690 32 A CB 2.417 21.594 19.000 0.296 0.000 1.287 32 A HN 0.661 nan 8.150 nan 0.000 0.402 33 V N 0.020 120.027 119.914 0.155 0.000 3.078 33 V HA 0.785 4.905 4.120 0.000 0.000 0.311 33 V C -1.245 174.956 176.094 0.179 0.000 1.138 33 V CA -0.088 62.289 62.300 0.128 0.000 1.007 33 V CB 2.105 33.968 31.823 0.067 0.000 1.045 33 V HN 1.801 nan 8.190 nan 0.000 0.432 34 C N 3.821 123.213 119.300 0.153 0.000 2.871 34 C HA 0.709 5.169 4.460 0.000 0.000 0.378 34 C C -1.827 173.243 174.990 0.132 0.000 1.052 34 C CA -0.427 58.698 59.018 0.178 0.000 1.250 34 C CB 0.588 28.465 27.740 0.228 0.000 1.689 34 C HN 1.042 nan 8.230 nan 0.000 0.506 35 D N 3.847 124.319 120.400 0.120 0.000 2.661 35 D HA 0.403 5.043 4.640 0.000 0.000 0.228 35 D C 0.570 176.930 176.300 0.100 0.000 1.183 35 D CA -0.475 53.584 54.000 0.099 0.000 0.844 35 D CB 1.981 42.825 40.800 0.074 0.000 1.555 35 D HN 0.421 nan 8.370 nan 0.000 0.453 36 I N 1.054 121.680 120.570 0.094 0.000 2.406 36 I HA -0.029 4.141 4.170 0.000 0.000 0.249 36 I C 1.077 177.232 176.117 0.064 0.000 1.122 36 I CA 0.781 62.133 61.300 0.087 0.000 1.431 36 I CB -0.226 37.825 38.000 0.086 0.000 1.087 36 I HN 0.178 nan 8.210 nan 0.000 0.424 37 V N 3.059 123.006 119.914 0.055 0.000 2.439 37 V HA 0.252 4.372 4.120 0.000 0.000 0.271 37 V C 0.833 176.951 176.094 0.040 0.000 1.040 37 V CA -0.861 61.465 62.300 0.042 0.000 1.002 37 V CB 0.438 32.284 31.823 0.037 0.000 1.000 37 V HN 0.340 nan 8.190 nan 0.000 0.477 38 A N 4.753 127.594 122.820 0.034 0.000 2.567 38 A HA 0.452 4.772 4.320 0.000 0.000 0.240 38 A C 1.644 179.243 177.584 0.024 0.000 1.053 38 A CA 0.767 52.821 52.037 0.028 0.000 0.755 38 A CB -0.538 18.475 19.000 0.022 0.000 0.978 38 A HN 2.062 nan 8.150 nan 0.000 0.507 39 G N 1.953 110.766 108.800 0.022 0.000 2.363 39 G HA2 -0.317 3.643 3.960 0.000 0.000 0.238 39 G HA3 -0.317 3.643 3.960 0.000 0.000 0.238 39 G C 1.453 176.367 174.900 0.023 0.000 1.062 39 G CA 0.696 45.807 45.100 0.018 0.000 0.629 39 G HN 0.754 nan 8.290 nan 0.000 0.514 40 R N 0.835 121.353 120.500 0.030 0.000 2.179 40 R HA -0.210 4.130 4.340 0.000 0.000 0.238 40 R C 3.084 179.408 176.300 0.040 0.000 1.119 40 R CA 2.840 58.961 56.100 0.036 0.000 0.915 40 R CB -1.186 29.140 30.300 0.043 0.000 0.870 40 R HN 0.951 nan 8.270 nan 0.000 0.432 41 A N 0.978 123.825 122.820 0.045 0.000 1.917 41 A HA -0.219 4.101 4.320 0.000 0.000 0.219 41 A C 2.200 179.808 177.584 0.040 0.000 1.182 41 A CA 1.477 53.542 52.037 0.048 0.000 0.633 41 A CB -0.386 18.645 19.000 0.053 0.000 0.819 41 A HN 0.341 nan 8.150 nan 0.000 0.448 42 Q N -0.994 118.821 119.800 0.026 0.000 2.049 42 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 42 Q C 2.547 178.559 176.000 0.020 0.000 0.971 42 Q CA 1.368 57.181 55.803 0.017 0.000 0.833 42 Q CB -0.714 28.026 28.738 0.004 0.000 0.896 42 Q HN 0.634 nan 8.270 nan 0.000 0.434 43 A N 1.324 124.155 122.820 0.017 0.000 1.940 43 A HA -0.261 4.059 4.320 0.000 0.000 0.221 43 A C 2.275 179.870 177.584 0.017 0.000 1.190 43 A CA 2.478 54.521 52.037 0.010 0.000 0.647 43 A CB -0.739 18.267 19.000 0.010 0.000 0.821 43 A HN 0.404 nan 8.150 nan 0.000 0.457 44 A N -0.855 121.998 122.820 0.055 0.000 1.898 44 A HA 0.135 4.455 4.320 0.000 0.000 0.214 44 A C 2.137 179.827 177.584 0.177 0.000 1.183 44 A CA 1.202 53.315 52.037 0.127 0.000 0.622 44 A CB -0.527 18.566 19.000 0.154 0.000 0.824 44 A HN 0.461 nan 8.150 nan 0.000 0.444 45 L N -0.178 121.108 121.223 0.106 0.000 2.079 45 L HA -0.228 4.112 4.340 0.000 0.000 0.210 45 L C 1.914 178.822 176.870 0.065 0.000 1.081 45 L CA 1.456 56.348 54.840 0.087 0.000 0.752 45 L CB -0.585 41.498 42.059 0.041 0.000 0.896 45 L HN 0.316 nan 8.230 nan 0.000 0.433 46 D N 0.065 120.481 120.400 0.028 0.000 2.144 46 D HA -0.138 4.502 4.640 0.000 0.000 0.200 46 D C 2.101 178.374 176.300 -0.045 0.000 0.978 46 D CA 1.158 55.154 54.000 -0.007 0.000 0.833 46 D CB -0.018 40.771 40.800 -0.018 0.000 0.961 46 D HN 0.257 nan 8.370 nan 0.000 0.470 47 K N -0.679 119.662 120.400 -0.098 0.000 2.432 47 K HA -0.028 4.292 4.320 0.000 0.000 0.196 47 K C 0.527 176.872 176.600 -0.426 0.000 1.038 47 K CA 0.493 56.613 56.287 -0.278 0.000 0.986 47 K CB 0.238 32.507 32.500 -0.386 0.000 0.782 47 K HN 0.221 nan 8.250 nan 0.000 0.485 48 Y N -0.632 119.657 120.300 -0.019 0.000 2.641 48 Y HA 0.345 4.895 4.550 -0.000 0.000 0.248 48 Y C 0.275 176.161 175.900 -0.024 0.000 1.170 48 Y CA -0.511 57.576 58.100 -0.022 0.000 1.201 48 Y CB 0.701 39.145 38.460 -0.026 0.000 1.232 48 Y HN -0.067 nan 8.280 nan 0.000 0.537 49 A N 1.023 123.890 122.820 0.079 0.000 2.596 49 A HA -0.258 4.062 4.320 0.000 0.000 0.300 49 A C -0.115 177.496 177.584 0.045 0.000 1.495 49 A CA 0.766 52.828 52.037 0.043 0.000 0.769 49 A CB -2.522 16.491 19.000 0.022 0.000 1.047 49 A HN 0.462 nan 8.150 nan 0.000 0.436 50 I N -0.027 120.577 120.570 0.057 0.000 2.336 50 I HA 0.272 4.442 4.170 0.000 0.000 0.292 50 I C 0.477 176.602 176.117 0.012 0.000 0.991 50 I CA -0.215 61.101 61.300 0.026 0.000 1.227 50 I CB 1.435 39.445 38.000 0.017 0.000 1.366 50 I HN 0.363 nan 8.210 nan 0.000 0.466 51 E N 6.362 126.562 120.200 -0.001 0.000 2.046 51 E HA 0.634 4.984 4.350 0.000 0.000 0.279 51 E C -0.634 175.960 176.600 -0.009 0.000 0.989 51 E CA -0.436 55.960 56.400 -0.006 0.000 0.798 51 E CB 1.387 31.082 29.700 -0.008 0.000 1.086 51 E HN 0.688 nan 8.360 nan 0.000 0.399 52 A N 3.507 126.321 122.820 -0.009 0.000 2.556 52 A HA 0.444 4.764 4.320 0.000 0.000 0.294 52 A C -0.857 176.712 177.584 -0.026 0.000 1.091 52 A CA -1.109 50.925 52.037 -0.007 0.000 0.704 52 A CB 1.206 20.209 19.000 0.005 0.000 1.300 52 A HN 0.523 nan 8.150 nan 0.000 0.406 53 K N 1.063 121.442 120.400 -0.035 0.000 2.298 53 K HA 0.387 4.707 4.320 0.000 0.000 0.280 53 K C -1.286 175.202 176.600 -0.186 0.000 1.032 53 K CA -0.298 55.907 56.287 -0.137 0.000 0.958 53 K CB 1.124 33.512 32.500 -0.186 0.000 0.978 53 K HN 0.554 nan 8.250 nan 0.000 0.472 54 D N 2.223 122.465 120.400 -0.263 0.000 2.233 54 D HA 0.232 4.872 4.640 0.000 0.000 0.240 54 D C -1.467 174.632 176.300 -0.336 0.000 1.074 54 D CA -0.350 53.545 54.000 -0.174 0.000 0.838 54 D CB 0.473 41.222 40.800 -0.085 0.000 1.124 54 D HN 0.421 nan 8.370 nan 0.000 0.475 55 Y N 2.305 122.631 120.300 0.043 0.000 2.509 55 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 55 Y C 1.261 177.193 175.900 0.055 0.000 1.038 55 Y CA -0.840 57.289 58.100 0.047 0.000 1.089 55 Y CB 1.771 40.265 38.460 0.057 0.000 1.241 55 Y HN 0.348 nan 8.280 nan 0.000 0.468 56 N N -0.190 118.645 118.700 0.224 0.000 2.415 56 N HA -0.016 4.724 4.740 0.000 0.000 0.174 56 N C -0.782 174.826 175.510 0.163 0.000 1.048 56 N CA 0.676 53.819 53.050 0.154 0.000 0.895 56 N CB 0.382 38.930 38.487 0.101 0.000 1.036 56 N HN 0.609 nan 8.380 nan 0.000 0.449 57 D N 0.252 120.749 120.400 0.162 0.000 2.256 57 D HA 0.076 4.716 4.640 0.000 0.000 0.240 57 D C 0.773 177.099 176.300 0.044 0.000 1.062 57 D CA -0.496 53.547 54.000 0.072 0.000 0.832 57 D CB 1.211 42.013 40.800 0.003 0.000 1.135 57 D HN 0.207 nan 8.370 nan 0.000 0.484 58 Y N 1.335 121.680 120.300 0.074 0.000 2.439 58 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 58 Y C 1.877 177.716 175.900 -0.101 0.000 1.130 58 Y CA 1.059 59.145 58.100 -0.023 0.000 1.254 58 Y CB -0.419 38.023 38.460 -0.030 0.000 1.000 58 Y HN 0.497 nan 8.280 nan 0.000 0.554 59 H N 0.838 119.536 119.070 -0.620 0.000 2.387 59 H HA -0.143 4.413 4.556 0.000 0.000 0.299 59 H C 1.078 176.250 175.328 -0.261 0.000 1.090 59 H CA 1.737 57.548 56.048 -0.395 0.000 1.332 59 H CB 0.042 29.556 29.762 -0.413 0.000 1.386 59 H HN 0.567 nan 8.280 nan 0.000 0.516 60 D N 0.717 121.003 120.400 -0.190 0.000 2.149 60 D HA -0.097 4.543 4.640 0.000 0.000 0.201 60 D C 2.374 178.145 176.300 -0.882 0.000 0.972 60 D CA 0.286 54.058 54.000 -0.379 0.000 0.835 60 D CB -0.101 40.567 40.800 -0.219 0.000 0.966 60 D HN 0.278 nan 8.370 nan 0.000 0.476 61 L N 0.849 121.561 121.223 -0.852 0.000 2.046 61 L HA -0.125 4.215 4.340 0.000 0.000 0.208 61 L C 2.275 178.972 176.870 -0.288 0.000 1.077 61 L CA 1.109 55.527 54.840 -0.704 0.000 0.747 61 L CB -0.172 41.789 42.059 -0.163 0.000 0.896 61 L HN -0.095 nan 8.230 nan 0.000 0.432 62 I N 0.297 120.771 120.570 -0.161 0.000 2.394 62 I HA -0.251 3.919 4.170 0.000 0.000 0.251 62 I C 1.875 177.952 176.117 -0.066 0.000 1.136 62 I CA 0.819 62.081 61.300 -0.063 0.000 1.425 62 I CB -0.474 37.513 38.000 -0.022 0.000 1.079 62 I HN 0.369 nan 8.210 nan 0.000 0.425 63 N N 0.359 118.992 118.700 -0.111 0.000 2.270 63 N HA -0.128 4.612 4.740 0.000 0.000 0.181 63 N C 0.677 176.161 175.510 -0.042 0.000 1.016 63 N CA 0.698 53.708 53.050 -0.066 0.000 0.870 63 N CB -0.422 38.026 38.487 -0.065 0.000 0.979 63 N HN 0.234 nan 8.380 nan 0.000 0.431 64 D N 1.418 121.773 120.400 -0.074 0.000 2.455 64 D HA -0.064 4.576 4.640 0.000 0.000 0.265 64 D C 0.415 176.741 176.300 0.042 0.000 1.284 64 D CA 0.199 54.212 54.000 0.022 0.000 0.944 64 D CB 0.521 41.370 40.800 0.081 0.000 1.121 64 D HN 0.155 nan 8.370 nan 0.000 0.525 65 K N 2.510 122.938 120.400 0.047 0.000 2.281 65 K HA -0.164 4.156 4.320 0.000 0.000 0.203 65 K C 1.231 177.862 176.600 0.052 0.000 1.046 65 K CA 1.050 57.364 56.287 0.045 0.000 0.938 65 K CB 0.169 32.693 32.500 0.040 0.000 0.737 65 K HN 0.368 nan 8.250 nan 0.000 0.458 66 D N 0.253 120.689 120.400 0.062 0.000 2.144 66 D HA -0.081 4.559 4.640 0.000 0.000 0.200 66 D C -0.194 176.147 176.300 0.067 0.000 0.978 66 D CA 0.718 54.755 54.000 0.061 0.000 0.833 66 D CB 0.193 41.033 40.800 0.067 0.000 0.961 66 D HN -0.104 nan 8.370 nan 0.000 0.470 67 V N 1.528 121.486 119.914 0.075 0.000 2.405 67 V HA 0.054 4.174 4.120 0.000 0.000 0.264 67 V C 0.834 176.984 176.094 0.095 0.000 1.048 67 V CA 0.324 62.675 62.300 0.086 0.000 0.966 67 V CB 1.098 32.969 31.823 0.081 0.000 1.015 67 V HN 0.077 nan 8.190 nan 0.000 0.477 68 E N 3.088 123.357 120.200 0.115 0.000 2.307 68 E HA 0.161 4.511 4.350 0.000 0.000 0.195 68 E C -0.112 176.604 176.600 0.193 0.000 0.975 68 E CA 0.267 56.749 56.400 0.137 0.000 0.878 68 E CB 0.996 30.767 29.700 0.118 0.000 0.845 68 E HN 0.541 nan 8.360 nan 0.000 0.488 69 V N 1.525 121.563 119.914 0.207 0.000 2.656 69 V HA 0.278 4.398 4.120 0.000 0.000 0.307 69 V C -0.640 175.593 176.094 0.231 0.000 1.051 69 V CA -0.934 61.526 62.300 0.268 0.000 0.893 69 V CB 2.205 34.230 31.823 0.337 0.000 0.999 69 V HN -0.174 nan 8.190 nan 0.000 0.426 70 V N 5.936 125.982 119.914 0.219 0.000 2.347 70 V HA 0.494 4.614 4.120 0.000 0.000 0.280 70 V C -0.352 175.845 176.094 0.172 0.000 1.021 70 V CA -0.419 61.977 62.300 0.159 0.000 0.847 70 V CB 1.443 33.329 31.823 0.105 0.000 0.990 70 V HN 0.666 nan 8.190 nan 0.000 0.444 71 I N 5.986 126.647 120.570 0.152 0.000 2.312 71 I HA 0.392 4.562 4.170 0.000 0.000 0.290 71 I C -0.031 176.150 176.117 0.107 0.000 1.008 71 I CA 0.159 61.556 61.300 0.162 0.000 1.226 71 I CB 1.281 39.354 38.000 0.120 0.000 1.371 71 I HN 0.457 nan 8.210 nan 0.000 0.468 72 I N 6.485 127.103 120.570 0.080 0.000 2.291 72 I HA 0.210 4.380 4.170 0.000 0.000 0.290 72 I C 0.294 176.399 176.117 -0.020 0.000 1.050 72 I CA -0.042 61.237 61.300 -0.035 0.000 1.245 72 I CB 0.548 38.436 38.000 -0.188 0.000 1.405 72 I HN 0.626 nan 8.210 nan 0.000 0.478 73 T N 1.836 116.412 114.554 0.038 0.000 3.415 73 T HA 0.590 4.940 4.350 0.000 0.000 0.282 73 T C 0.208 174.955 174.700 0.079 0.000 1.007 73 T CA -0.560 61.584 62.100 0.073 0.000 0.958 73 T CB 0.355 69.281 68.868 0.097 0.000 1.171 73 T HN 0.458 nan 8.240 nan 0.000 0.500 74 A N 1.183 124.054 122.820 0.086 0.000 2.242 74 A HA 0.779 5.099 4.320 0.000 0.000 0.304 74 A C 0.598 178.281 177.584 0.165 0.000 1.100 74 A CA -0.668 51.430 52.037 0.101 0.000 0.860 74 A CB 0.293 19.323 19.000 0.051 0.000 1.168 74 A HN 0.458 nan 8.150 nan 0.000 0.503 75 S N 0.416 116.156 115.700 0.065 0.000 2.561 75 S HA -0.066 4.404 4.470 0.000 0.000 0.294 75 S C 1.309 175.805 174.600 -0.173 0.000 1.294 75 S CA 0.353 58.542 58.200 -0.018 0.000 1.055 75 S CB -0.128 63.055 63.200 -0.029 0.000 0.819 75 S HN 0.741 nan 8.310 nan 0.000 0.503 76 N N 2.001 120.473 118.700 -0.381 0.000 2.111 76 N HA -0.254 4.486 4.740 0.000 0.000 0.197 76 N C 1.298 176.492 175.510 -0.528 0.000 1.011 76 N CA 1.653 54.237 53.050 -0.777 0.000 0.880 76 N CB -0.179 38.027 38.487 -0.467 0.000 1.031 76 N HN 0.587 nan 8.380 nan 0.000 0.444 77 E N 0.414 120.459 120.200 -0.258 0.000 2.204 77 E HA -0.073 4.277 4.350 0.000 0.000 0.195 77 E C 1.773 178.321 176.600 -0.087 0.000 0.990 77 E CA 0.948 57.261 56.400 -0.145 0.000 0.821 77 E CB -0.121 29.525 29.700 -0.089 0.000 0.750 77 E HN 0.425 nan 8.360 nan 0.000 0.477 78 A N -0.259 122.522 122.820 -0.064 0.000 2.072 78 A HA -0.067 4.253 4.320 0.000 0.000 0.216 78 A C 1.531 179.096 177.584 -0.033 0.000 1.156 78 A CA 0.644 52.647 52.037 -0.056 0.000 0.701 78 A CB -0.533 18.422 19.000 -0.075 0.000 0.816 78 A HN 0.322 nan 8.150 nan 0.000 0.458 79 H N -0.259 118.733 119.070 -0.131 0.000 2.265 79 H HA -0.211 4.345 4.556 0.000 0.000 0.293 79 H C 2.547 177.804 175.328 -0.119 0.000 1.089 79 H CA 1.205 57.178 56.048 -0.126 0.000 1.244 79 H CB 0.030 29.731 29.762 -0.102 0.000 1.355 79 H HN 0.557 nan 8.280 nan 0.000 0.485 80 A N 0.878 123.733 122.820 0.059 0.000 1.969 80 A HA -0.174 4.146 4.320 0.000 0.000 0.218 80 A C 1.870 179.448 177.584 -0.009 0.000 1.169 80 A CA 1.795 53.840 52.037 0.014 0.000 0.635 80 A CB -0.203 18.804 19.000 0.012 0.000 0.810 80 A HN 0.342 nan 8.150 nan 0.000 0.445 81 D N -0.216 120.171 120.400 -0.022 0.000 2.077 81 D HA -0.101 4.539 4.640 0.000 0.000 0.196 81 D C 2.137 178.387 176.300 -0.084 0.000 0.986 81 D CA 1.543 55.543 54.000 0.000 0.000 0.829 81 D CB -0.485 40.346 40.800 0.051 0.000 0.983 81 D HN 0.172 nan 8.370 nan 0.000 0.453 82 V N 1.448 121.167 119.914 -0.327 0.000 2.287 82 V HA -0.269 3.851 4.120 0.000 0.000 0.248 82 V C 2.507 178.514 176.094 -0.145 0.000 1.053 82 V CA 1.948 63.986 62.300 -0.437 0.000 1.027 82 V CB -0.936 30.553 31.823 -0.556 0.000 0.646 82 V HN 0.196 nan 8.190 nan 0.000 0.447 83 A N -0.270 122.488 122.820 -0.103 0.000 1.883 83 A HA -0.189 4.131 4.320 0.000 0.000 0.217 83 A C 2.423 179.996 177.584 -0.019 0.000 1.186 83 A CA 2.277 54.284 52.037 -0.049 0.000 0.624 83 A CB -0.829 18.145 19.000 -0.043 0.000 0.822 83 A HN 0.324 nan 8.150 nan 0.000 0.444 84 V N -0.227 119.682 119.914 -0.009 0.000 2.295 84 V HA -0.266 3.854 4.120 0.000 0.000 0.246 84 V C 3.069 179.170 176.094 0.012 0.000 1.049 84 V CA 2.068 64.372 62.300 0.007 0.000 1.024 84 V CB -1.192 30.643 31.823 0.020 0.000 0.648 84 V HN 0.645 nan 8.190 nan 0.000 0.447 85 A N -0.182 122.649 122.820 0.018 0.000 1.877 85 A HA -0.126 4.194 4.320 0.000 0.000 0.216 85 A C 2.441 180.027 177.584 0.005 0.000 1.186 85 A CA 2.141 54.185 52.037 0.011 0.000 0.620 85 A CB -0.864 18.122 19.000 -0.022 0.000 0.822 85 A HN 0.577 nan 8.150 nan 0.000 0.443 86 A N -0.085 122.738 122.820 0.006 0.000 1.865 86 A HA -0.113 4.207 4.320 0.000 0.000 0.217 86 A C 2.186 179.774 177.584 0.007 0.000 1.191 86 A CA 1.655 53.700 52.037 0.015 0.000 0.623 86 A CB -0.742 18.272 19.000 0.024 0.000 0.826 86 A HN 0.488 nan 8.150 nan 0.000 0.444 87 L N -0.628 120.592 121.223 -0.004 0.000 2.083 87 L HA -0.229 4.111 4.340 0.000 0.000 0.209 87 L C 2.286 179.145 176.870 -0.019 0.000 1.083 87 L CA 1.729 56.556 54.840 -0.022 0.000 0.752 87 L CB -0.743 41.303 42.059 -0.020 0.000 0.899 87 L HN 0.507 nan 8.230 nan 0.000 0.433 88 N N -0.128 118.569 118.700 -0.005 0.000 2.289 88 N HA -0.114 4.626 4.740 0.000 0.000 0.184 88 N C 1.438 176.950 175.510 0.003 0.000 1.016 88 N CA 0.834 53.885 53.050 0.000 0.000 0.872 88 N CB -0.059 38.436 38.487 0.014 0.000 0.973 88 N HN 0.299 nan 8.380 nan 0.000 0.433 89 A N 0.663 123.485 122.820 0.004 0.000 2.337 89 A HA 0.113 4.433 4.320 0.000 0.000 0.227 89 A C 0.523 178.111 177.584 0.008 0.000 1.259 89 A CA -0.234 51.809 52.037 0.009 0.000 0.870 89 A CB -0.151 18.855 19.000 0.010 0.000 0.927 89 A HN 0.343 nan 8.150 nan 0.000 0.497 90 N N -0.064 118.631 118.700 -0.008 0.000 2.725 90 N HA -0.138 4.602 4.740 0.000 0.000 0.251 90 N C -0.825 174.677 175.510 -0.013 0.000 1.031 90 N CA 0.924 53.959 53.050 -0.025 0.000 0.720 90 N CB -0.780 37.700 38.487 -0.013 0.000 0.930 90 N HN 0.445 nan 8.380 nan 0.000 0.543 91 K N 0.778 121.177 120.400 -0.001 0.000 2.267 91 K HA 0.316 4.636 4.320 0.000 0.000 0.246 91 K C -0.104 176.523 176.600 0.045 0.000 0.954 91 K CA -0.573 55.757 56.287 0.071 0.000 0.824 91 K CB 0.649 33.208 32.500 0.099 0.000 1.167 91 K HN 0.079 nan 8.250 nan 0.000 0.431 92 Y N -0.038 120.315 120.300 0.089 0.000 2.357 92 Y HA 0.152 4.702 4.550 0.000 0.000 0.340 92 Y C 0.621 176.632 175.900 0.185 0.000 1.260 92 Y CA -0.080 58.101 58.100 0.135 0.000 1.425 92 Y CB 0.752 39.279 38.460 0.111 0.000 1.326 92 Y HN 0.064 nan 8.280 nan 0.000 0.580 93 V N 3.909 124.042 119.914 0.365 0.000 2.525 93 V HA 0.220 4.340 4.120 0.000 0.000 0.299 93 V C -1.226 174.975 176.094 0.178 0.000 1.034 93 V CA -1.007 61.427 62.300 0.223 0.000 0.863 93 V CB 1.410 33.288 31.823 0.090 0.000 0.999 93 V HN 0.513 nan 8.190 nan 0.000 0.423 94 F N 5.474 125.366 119.950 -0.098 0.000 2.388 94 F HA 0.651 5.178 4.527 0.000 0.000 0.358 94 F C -0.063 175.615 175.800 -0.204 0.000 1.122 94 F CA -0.569 57.208 58.000 -0.372 0.000 1.056 94 F CB 0.994 39.618 39.000 -0.626 0.000 1.155 94 F HN 0.576 nan 8.300 nan 0.000 0.461 95 C N 7.373 126.464 119.300 -0.349 0.000 2.351 95 C HA 0.479 4.939 4.460 0.000 0.000 0.326 95 C C 0.051 174.848 174.990 -0.323 0.000 1.272 95 C CA -0.589 58.261 59.018 -0.280 0.000 1.650 95 C CB 0.253 27.794 27.740 -0.330 0.000 2.257 95 C HN 0.811 nan 8.230 nan 0.000 0.505 96 E N 2.705 122.815 120.200 -0.151 0.000 2.404 96 E HA 0.131 4.481 4.350 0.000 0.000 0.261 96 E C -0.091 176.408 176.600 -0.168 0.000 1.074 96 E CA 0.217 56.589 56.400 -0.047 0.000 0.917 96 E CB 0.829 30.585 29.700 0.094 0.000 0.965 96 E HN 0.765 nan 8.360 nan 0.000 0.433 97 K N 2.271 122.535 120.400 -0.227 0.000 2.258 97 K HA 0.265 4.585 4.320 0.000 0.000 0.264 97 K C -2.332 174.214 176.600 -0.090 0.000 1.007 97 K CA -1.100 54.948 56.287 -0.397 0.000 0.941 97 K CB -0.311 31.713 32.500 -0.794 0.000 0.966 97 K HN 0.098 nan 8.250 nan 0.000 0.480 98 P HA -0.030 nan 4.420 nan 0.000 0.274 98 P C 0.331 177.623 177.300 -0.014 0.000 1.246 98 P CA -0.638 62.380 63.100 -0.137 0.000 0.795 98 P CB 0.656 32.305 31.700 -0.084 0.000 1.006 99 L N 0.704 121.895 121.223 -0.054 0.000 2.017 99 L HA 0.074 4.414 4.340 0.000 0.000 0.208 99 L C 0.732 177.684 176.870 0.135 0.000 1.073 99 L CA 2.283 57.133 54.840 0.017 0.000 0.745 99 L CB -1.113 40.929 42.059 -0.028 0.000 0.894 99 L HN 0.634 nan 8.230 nan 0.000 0.432 100 A N -3.186 119.640 122.820 0.011 0.000 2.557 100 A HA 0.534 4.854 4.320 0.000 0.000 0.292 100 A C 0.475 177.973 177.584 -0.144 0.000 1.139 100 A CA 0.047 52.040 52.037 -0.073 0.000 0.665 100 A CB 0.343 19.320 19.000 -0.038 0.000 1.285 100 A HN -0.155 nan 8.150 nan 0.000 0.433 101 V N 0.410 120.202 119.914 -0.203 0.000 2.599 101 V HA 0.045 4.165 4.120 0.000 0.000 0.245 101 V C 1.468 177.446 176.094 -0.194 0.000 1.046 101 V CA 2.132 64.266 62.300 -0.277 0.000 1.065 101 V CB -0.181 31.389 31.823 -0.422 0.000 0.703 101 V HN 1.065 nan 8.190 nan 0.000 0.464 102 T N -1.323 113.153 114.554 -0.131 0.000 2.817 102 T HA 0.538 4.888 4.350 0.000 0.000 0.293 102 T C 1.258 175.933 174.700 -0.042 0.000 0.964 102 T CA 0.114 62.166 62.100 -0.081 0.000 1.085 102 T CB 1.690 70.525 68.868 -0.055 0.000 0.921 102 T HN 0.249 nan 8.240 nan 0.000 0.502 103 A N 3.567 126.360 122.820 -0.046 0.000 1.940 103 A HA -0.045 4.275 4.320 0.000 0.000 0.221 103 A C 2.652 180.325 177.584 0.147 0.000 1.190 103 A CA 2.311 54.360 52.037 0.020 0.000 0.647 103 A CB -1.527 17.440 19.000 -0.056 0.000 0.821 103 A HN 1.372 nan 8.150 nan 0.000 0.457 104 A N -0.458 122.407 122.820 0.075 0.000 1.908 104 A HA -0.223 4.097 4.320 0.000 0.000 0.218 104 A C 1.817 179.427 177.584 0.044 0.000 1.181 104 A CA 2.017 54.091 52.037 0.062 0.000 0.627 104 A CB -0.606 18.412 19.000 0.030 0.000 0.818 104 A HN 0.492 nan 8.150 nan 0.000 0.445 105 D N -0.627 119.788 120.400 0.025 0.000 2.144 105 D HA -0.098 4.542 4.640 0.000 0.000 0.200 105 D C 2.031 178.348 176.300 0.029 0.000 0.978 105 D CA 1.221 55.230 54.000 0.014 0.000 0.833 105 D CB -0.526 40.268 40.800 -0.010 0.000 0.961 105 D HN 0.461 nan 8.370 nan 0.000 0.470 106 C N 0.688 120.023 119.300 0.058 0.000 2.429 106 C HA -0.119 4.341 4.460 0.000 0.000 0.277 106 C C 2.664 177.680 174.990 0.044 0.000 1.262 106 C CA 0.483 59.550 59.018 0.080 0.000 1.733 106 C CB -0.897 26.954 27.740 0.187 0.000 2.010 106 C HN 0.425 nan 8.230 nan 0.000 0.483 107 Q N 0.132 119.956 119.800 0.038 0.000 2.135 107 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 107 Q C 2.409 178.395 176.000 -0.024 0.000 0.981 107 Q CA 1.388 57.159 55.803 -0.053 0.000 0.856 107 Q CB -0.204 28.513 28.738 -0.035 0.000 0.902 107 Q HN 0.654 nan 8.270 nan 0.000 0.425 108 R N -0.197 120.303 120.500 0.000 0.000 2.066 108 R HA -0.105 4.235 4.340 0.000 0.000 0.232 108 R C 2.342 178.641 176.300 -0.002 0.000 1.131 108 R CA 1.319 57.419 56.100 -0.000 0.000 0.955 108 R CB -0.338 29.967 30.300 0.009 0.000 0.851 108 R HN 0.091 nan 8.270 nan 0.000 0.432 109 V N 1.454 121.372 119.914 0.006 0.000 2.343 109 V HA -0.252 3.868 4.120 0.000 0.000 0.247 109 V C 2.263 178.367 176.094 0.018 0.000 1.051 109 V CA 1.727 64.034 62.300 0.011 0.000 1.036 109 V CB -0.391 31.442 31.823 0.016 0.000 0.654 109 V HN 0.297 nan 8.190 nan 0.000 0.451 110 I N -0.128 120.453 120.570 0.018 0.000 2.163 110 I HA -0.288 3.882 4.170 0.000 0.000 0.243 110 I C 2.560 178.657 176.117 -0.034 0.000 1.085 110 I CA 1.851 63.179 61.300 0.047 0.000 1.347 110 I CB -0.362 37.652 38.000 0.023 0.000 1.044 110 I HN 0.427 nan 8.210 nan 0.000 0.408 111 E N 0.750 120.918 120.200 -0.052 0.000 2.072 111 E HA -0.165 4.185 4.350 0.000 0.000 0.190 111 E C 2.344 178.888 176.600 -0.093 0.000 0.982 111 E CA 1.157 57.506 56.400 -0.085 0.000 0.803 111 E CB -0.200 29.467 29.700 -0.056 0.000 0.755 111 E HN 0.501 nan 8.360 nan 0.000 0.453 112 A N 1.503 124.289 122.820 -0.056 0.000 1.933 112 A HA -0.267 4.053 4.320 0.000 0.000 0.218 112 A C 2.065 179.610 177.584 -0.065 0.000 1.175 112 A CA 1.685 53.694 52.037 -0.046 0.000 0.628 112 A CB -0.426 18.562 19.000 -0.020 0.000 0.814 112 A HN 0.260 nan 8.150 nan 0.000 0.444 113 E N -0.449 119.709 120.200 -0.070 0.000 2.047 113 E HA -0.221 4.129 4.350 0.000 0.000 0.191 113 E C 2.179 178.624 176.600 -0.259 0.000 0.987 113 E CA 1.190 57.543 56.400 -0.079 0.000 0.799 113 E CB -0.174 29.545 29.700 0.032 0.000 0.752 113 E HN 0.738 nan 8.360 nan 0.000 0.449 114 Q N 0.187 119.693 119.800 -0.490 0.000 2.170 114 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 114 Q C 1.993 177.818 176.000 -0.292 0.000 0.976 114 Q CA 1.153 56.511 55.803 -0.741 0.000 0.858 114 Q CB 0.000 28.342 28.738 -0.660 0.000 0.907 114 Q HN 0.121 nan 8.270 nan 0.000 0.433 115 K N 0.351 120.647 120.400 -0.172 0.000 2.442 115 K HA -0.065 4.255 4.320 0.000 0.000 0.198 115 K C 1.435 178.005 176.600 -0.051 0.000 1.044 115 K CA 0.562 56.797 56.287 -0.086 0.000 0.948 115 K CB 0.108 32.571 32.500 -0.063 0.000 0.762 115 K HN 0.198 nan 8.250 nan 0.000 0.472 116 N N -0.342 118.329 118.700 -0.048 0.000 2.424 116 N HA -0.044 4.696 4.740 0.000 0.000 0.178 116 N C 0.919 176.457 175.510 0.047 0.000 1.060 116 N CA 0.901 53.945 53.050 -0.010 0.000 0.901 116 N CB 0.651 39.123 38.487 -0.024 0.000 0.979 116 N HN 0.290 nan 8.380 nan 0.000 0.451 117 G N 1.564 110.431 108.800 0.112 0.000 2.187 117 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 117 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 117 G C 0.203 175.245 174.900 0.238 0.000 1.000 117 G CA 1.145 46.395 45.100 0.249 0.000 0.718 117 G HN 0.405 nan 8.290 nan 0.000 0.519 118 K N -1.017 119.517 120.400 0.223 0.000 2.502 118 K HA 0.698 5.018 4.320 0.000 0.000 0.257 118 K C 0.489 177.142 176.600 0.088 0.000 0.938 118 K CA -1.024 55.276 56.287 0.022 0.000 0.819 118 K CB 1.245 33.735 32.500 -0.017 0.000 1.333 118 K HN 0.197 nan 8.250 nan 0.000 0.434 122 Q N 3.860 123.647 119.800 -0.022 0.000 2.342 122 Q HA 0.747 5.087 4.340 0.000 0.000 0.267 122 Q C -1.389 174.219 176.000 -0.653 0.000 1.038 122 Q CA -0.774 54.874 55.803 -0.258 0.000 0.832 122 Q CB 1.946 30.505 28.738 -0.299 0.000 1.323 122 Q HN 0.667 nan 8.270 nan 0.000 0.448 123 I N 2.252 122.527 120.570 -0.491 0.000 2.498 123 I HA 0.295 4.465 4.170 0.000 0.000 0.301 123 I C 1.165 176.884 176.117 -0.663 0.000 0.984 123 I CA -0.553 60.398 61.300 -0.583 0.000 1.204 123 I CB 1.135 38.920 38.000 -0.358 0.000 1.362 123 I HN 0.942 nan 8.210 nan 0.000 0.471 124 G N 4.542 112.954 108.800 -0.646 0.000 3.340 124 G HA2 0.095 4.055 3.960 0.000 0.000 0.240 124 G HA3 0.095 4.055 3.960 0.000 0.000 0.240 124 G C 0.315 175.132 174.900 -0.139 0.000 1.327 124 G CA -0.094 44.852 45.100 -0.255 0.000 1.170 124 G HN 0.278 nan 8.290 nan 0.000 0.520 128 R N 0.331 120.462 120.500 -0.614 0.000 2.189 128 R HA -0.020 4.320 4.340 0.000 0.000 0.223 128 R C 0.754 176.650 176.300 -0.673 0.000 1.092 128 R CA 1.373 56.784 56.100 -1.148 0.000 0.989 128 R CB -0.036 29.263 30.300 -1.668 0.000 0.876 128 R HN 0.216 nan 8.270 nan 0.000 0.457 129 Y N 0.062 120.241 120.300 -0.203 0.000 2.457 129 Y HA 0.084 4.634 4.550 -0.000 0.000 0.263 129 Y C 0.255 176.194 175.900 0.065 0.000 1.164 129 Y CA -0.764 57.319 58.100 -0.027 0.000 1.274 129 Y CB 0.062 38.513 38.460 -0.014 0.000 1.097 129 Y HN 0.005 nan 8.280 nan 0.000 0.523 130 D N 0.548 121.077 120.400 0.215 0.000 2.424 130 D HA 0.015 4.655 4.640 0.000 0.000 0.244 130 D C 0.942 177.413 176.300 0.284 0.000 1.134 130 D CA 0.168 54.351 54.000 0.305 0.000 0.881 130 D CB 1.010 42.104 40.800 0.490 0.000 1.191 130 D HN 0.046 nan 8.370 nan 0.000 0.445 131 K N 2.246 122.778 120.400 0.221 0.000 2.097 131 K HA -0.075 4.245 4.320 0.000 0.000 0.206 131 K C 1.984 178.676 176.600 0.153 0.000 1.049 131 K CA 1.173 57.561 56.287 0.169 0.000 0.933 131 K CB -0.040 32.533 32.500 0.122 0.000 0.717 131 K HN 0.631 nan 8.250 nan 0.000 0.442 132 G N -0.039 108.844 108.800 0.139 0.000 2.402 132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 132 G C 1.162 176.100 174.900 0.063 0.000 1.162 132 G CA 0.648 45.778 45.100 0.049 0.000 0.777 132 G HN 0.201 nan 8.290 nan 0.000 0.539 133 Y N 0.542 120.945 120.300 0.172 0.000 2.200 133 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 133 Y C 3.066 179.108 175.900 0.237 0.000 1.137 133 Y CA 0.793 59.021 58.100 0.214 0.000 1.163 133 Y CB -0.456 38.163 38.460 0.264 0.000 0.988 133 Y HN 0.033 nan 8.280 nan 0.000 0.518 134 V N 0.180 120.334 119.914 0.400 0.000 2.287 134 V HA -0.374 3.746 4.120 0.000 0.000 0.248 134 V C 2.373 178.555 176.094 0.146 0.000 1.053 134 V CA 2.364 64.841 62.300 0.295 0.000 1.027 134 V CB -0.719 31.246 31.823 0.237 0.000 0.646 134 V HN 0.458 nan 8.190 nan 0.000 0.447 135 Q N -0.605 119.264 119.800 0.116 0.000 2.084 135 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 135 Q C 2.274 178.290 176.000 0.027 0.000 0.978 135 Q CA 1.997 57.834 55.803 0.057 0.000 0.844 135 Q CB -0.208 28.555 28.738 0.043 0.000 0.898 135 Q HN 0.544 nan 8.270 nan 0.000 0.426 136 L N 1.422 122.667 121.223 0.035 0.000 2.012 136 L HA -0.188 4.152 4.340 0.000 0.000 0.210 136 L C 2.326 179.178 176.870 -0.029 0.000 1.073 136 L CA 2.266 57.111 54.840 0.008 0.000 0.748 136 L CB -0.667 41.405 42.059 0.023 0.000 0.891 136 L HN 0.146 nan 8.230 nan 0.000 0.431 137 K N -0.053 120.312 120.400 -0.058 0.000 2.032 137 K HA -0.200 4.120 4.320 0.000 0.000 0.209 137 K C 1.855 178.356 176.600 -0.164 0.000 1.048 137 K CA 2.295 58.444 56.287 -0.230 0.000 0.927 137 K CB -0.387 31.827 32.500 -0.476 0.000 0.712 137 K HN 0.581 nan 8.250 nan 0.000 0.441 138 N N -0.116 118.533 118.700 -0.085 0.000 2.120 138 N HA -0.115 4.625 4.740 0.000 0.000 0.188 138 N C 1.777 177.256 175.510 -0.052 0.000 1.024 138 N CA 1.445 54.461 53.050 -0.058 0.000 0.852 138 N CB -0.147 38.331 38.487 -0.016 0.000 1.003 138 N HN 0.140 nan 8.380 nan 0.000 0.424 139 I N 1.030 121.575 120.570 -0.041 0.000 2.142 139 I HA -0.272 3.898 4.170 0.000 0.000 0.240 139 I C 1.981 178.070 176.117 -0.046 0.000 1.078 139 I CA 1.222 62.502 61.300 -0.034 0.000 1.343 139 I CB -0.223 37.763 38.000 -0.024 0.000 1.046 139 I HN 0.139 nan 8.210 nan 0.000 0.405 140 I N 0.451 120.983 120.570 -0.064 0.000 2.179 140 I HA -0.298 3.872 4.170 0.000 0.000 0.242 140 I C 2.037 178.107 176.117 -0.079 0.000 1.088 140 I CA 1.342 62.599 61.300 -0.071 0.000 1.357 140 I CB -0.543 37.401 38.000 -0.093 0.000 1.051 140 I HN 0.210 nan 8.210 nan 0.000 0.409 141 D N 0.644 120.982 120.400 -0.103 0.000 2.182 141 D HA -0.162 4.478 4.640 0.000 0.000 0.201 141 D C 2.372 178.634 176.300 -0.063 0.000 0.986 141 D CA 1.777 55.719 54.000 -0.096 0.000 0.847 141 D CB -0.263 40.467 40.800 -0.118 0.000 0.942 141 D HN 0.377 nan 8.370 nan 0.000 0.467 142 S N -0.653 115.017 115.700 -0.051 0.000 2.442 142 S HA 0.005 4.475 4.470 0.000 0.000 0.236 142 S C 1.882 176.464 174.600 -0.031 0.000 1.007 142 S CA 1.285 59.464 58.200 -0.035 0.000 0.965 142 S CB -0.219 62.964 63.200 -0.027 0.000 0.773 142 S HN 0.370 nan 8.310 nan 0.000 0.504 143 G N 0.826 109.605 108.800 -0.034 0.000 2.157 143 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 143 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 143 G C 0.490 175.377 174.900 -0.022 0.000 0.979 143 G CA 0.519 45.602 45.100 -0.028 0.000 0.650 143 G HN 0.547 nan 8.290 nan 0.000 0.529 144 E N -0.025 120.162 120.200 -0.021 0.000 2.130 144 E HA -0.134 4.216 4.350 0.000 0.000 0.196 144 E C 2.471 179.062 176.600 -0.014 0.000 0.998 144 E CA 1.560 57.950 56.400 -0.016 0.000 0.806 144 E CB -0.154 29.537 29.700 -0.016 0.000 0.738 144 E HN 0.959 nan 8.360 nan 0.000 0.459 145 I N -3.717 116.843 120.570 -0.016 0.000 3.928 145 I HA 0.369 4.539 4.170 0.000 0.000 0.335 145 I C 0.871 176.980 176.117 -0.013 0.000 1.325 145 I CA 0.141 61.434 61.300 -0.013 0.000 1.107 145 I CB 0.287 38.280 38.000 -0.011 0.000 1.014 145 I HN 0.101 nan 8.210 nan 0.000 0.400 146 G N 2.423 111.214 108.800 -0.016 0.000 2.698 146 G HA2 -0.338 3.622 3.960 0.000 0.000 0.233 146 G HA3 -0.338 3.622 3.960 0.000 0.000 0.233 146 G C -0.408 174.481 174.900 -0.019 0.000 1.352 146 G CA 0.147 45.238 45.100 -0.015 0.000 0.879 146 G HN 0.715 nan 8.290 nan 0.000 0.567 147 Q N 1.110 120.900 119.800 -0.017 0.000 2.271 147 Q HA 0.496 4.836 4.340 0.000 0.000 0.273 147 Q C -2.098 173.894 176.000 -0.013 0.000 1.051 147 Q CA -0.954 54.839 55.803 -0.018 0.000 0.901 147 Q CB 0.571 29.300 28.738 -0.014 0.000 1.174 147 Q HN 0.426 nan 8.270 nan 0.000 0.385 148 P HA 0.012 nan 4.420 nan 0.000 0.264 148 P C -0.948 176.353 177.300 0.002 0.000 1.193 148 P CA 0.483 63.579 63.100 -0.006 0.000 0.763 148 P CB 0.503 32.195 31.700 -0.012 0.000 0.810 152 H N 2.058 121.158 119.070 0.050 0.000 2.539 152 H HA 0.804 5.360 4.556 0.000 0.000 0.332 152 H C 0.045 175.412 175.328 0.066 0.000 1.031 152 H CA 0.586 56.662 56.048 0.047 0.000 1.206 152 H CB 1.837 31.615 29.762 0.028 0.000 1.446 152 H HN 0.974 nan 8.280 nan 0.000 0.496 153 G N 4.009 112.558 108.800 -0.419 0.000 2.498 153 G HA2 0.591 4.551 3.960 0.000 0.000 0.312 153 G HA3 0.591 4.551 3.960 0.000 0.000 0.312 153 G C -1.140 173.550 174.900 -0.350 0.000 1.230 153 G CA -0.991 43.952 45.100 -0.261 0.000 0.968 153 G HN 0.627 nan 8.290 nan 0.000 0.481 154 R N -0.458 119.953 120.500 -0.149 0.000 2.628 154 R HA 0.379 4.719 4.340 0.000 0.000 0.288 154 R C -1.507 174.854 176.300 0.102 0.000 0.980 154 R CA -0.859 55.191 56.100 -0.083 0.000 0.891 154 R CB 2.544 32.566 30.300 -0.464 0.000 1.188 154 R HN 0.743 nan 8.270 nan 0.000 0.450 155 H N 2.808 121.987 119.070 0.182 0.000 2.866 155 H HA 0.319 4.875 4.556 0.000 0.000 0.287 155 H C -1.268 174.241 175.328 0.303 0.000 1.106 155 H CA -0.595 55.549 56.048 0.160 0.000 1.396 155 H CB 0.494 30.347 29.762 0.150 0.000 1.469 155 H HN 0.401 nan 8.280 nan 0.000 0.500 156 Y N 2.296 122.625 120.300 0.049 0.000 2.446 156 Y HA 0.303 4.853 4.550 0.000 0.000 0.338 156 Y C 0.071 175.868 175.900 -0.172 0.000 1.055 156 Y CA -1.395 56.656 58.100 -0.082 0.000 1.101 156 Y CB 1.836 40.178 38.460 -0.197 0.000 1.221 156 Y HN 0.678 nan 8.280 nan 0.000 0.460 157 N N -0.296 118.396 118.700 -0.014 0.000 2.329 157 N HA 0.595 5.335 4.740 0.000 0.000 0.282 157 N C 0.093 175.536 175.510 -0.113 0.000 1.198 157 N CA -0.069 53.045 53.050 0.107 0.000 0.790 157 N CB 1.792 40.361 38.487 0.138 0.000 1.579 157 N HN 0.586 nan 8.380 nan 0.000 0.475 158 A N 1.377 124.171 122.820 -0.043 0.000 1.858 158 A HA 0.138 4.458 4.320 0.000 0.000 0.216 158 A C 0.541 178.031 177.584 -0.158 0.000 1.190 158 A CA 1.955 53.917 52.037 -0.125 0.000 0.617 158 A CB -0.815 18.165 19.000 -0.034 0.000 0.827 158 A HN 0.973 nan 8.150 nan 0.000 0.443 159 S N -2.982 112.650 115.700 -0.112 0.000 2.567 159 S HA 0.552 5.022 4.470 0.000 0.000 0.270 159 S C -0.627 173.888 174.600 -0.142 0.000 1.152 159 S CA -0.041 58.087 58.200 -0.119 0.000 0.835 159 S CB 1.186 64.344 63.200 -0.069 0.000 1.115 159 S HN 0.978 nan 8.310 nan 0.000 0.459 160 T N -1.138 113.318 114.554 -0.164 0.000 2.932 160 T HA 0.778 5.128 4.350 0.000 0.000 0.289 160 T C 0.470 175.129 174.700 -0.068 0.000 1.039 160 T CA -0.453 61.521 62.100 -0.211 0.000 1.024 160 T CB 0.936 69.545 68.868 -0.432 0.000 1.090 160 T HN 1.787 nan 8.240 nan 0.000 0.496 161 V N -0.489 119.416 119.914 -0.015 0.000 3.003 161 V HA 0.370 4.490 4.120 0.000 0.000 0.305 161 V C -1.749 174.386 176.094 0.068 0.000 1.078 161 V CA -1.699 60.623 62.300 0.036 0.000 1.083 161 V CB 0.104 31.961 31.823 0.056 0.000 1.039 161 V HN 0.676 nan 8.190 nan 0.000 0.481 162 P HA -0.071 nan 4.420 nan 0.000 0.219 162 P C 1.141 178.489 177.300 0.079 0.000 1.146 162 P CA 1.191 64.328 63.100 0.061 0.000 0.808 162 P CB 0.126 31.850 31.700 0.041 0.000 0.779 163 E N -2.320 117.930 120.200 0.085 0.000 2.418 163 E HA -0.105 4.245 4.350 0.000 0.000 0.197 163 E C 0.249 176.910 176.600 0.101 0.000 1.026 163 E CA 0.285 56.730 56.400 0.075 0.000 0.862 163 E CB -0.795 28.942 29.700 0.062 0.000 0.799 163 E HN 0.361 nan 8.360 nan 0.000 0.518 164 Y N 1.914 122.216 120.300 0.003 0.000 2.452 164 Y HA 0.171 4.721 4.550 0.000 0.000 0.348 164 Y C -0.202 175.700 175.900 0.003 0.000 0.985 164 Y CA -0.710 57.389 58.100 -0.000 0.000 1.214 164 Y CB 0.268 38.722 38.460 -0.010 0.000 1.136 164 Y HN -0.311 nan 8.280 nan 0.000 0.523 165 K N 3.258 123.576 120.400 -0.137 0.000 2.139 165 K HA 0.297 4.617 4.320 0.000 0.000 0.243 165 K C 1.201 177.739 176.600 -0.104 0.000 0.983 165 K CA -0.473 55.777 56.287 -0.062 0.000 0.890 165 K CB 1.080 33.542 32.500 -0.062 0.000 1.090 165 K HN 0.664 nan 8.250 nan 0.000 0.445 166 T N 2.200 116.744 114.554 -0.017 0.000 2.649 166 T HA -0.140 4.210 4.350 0.000 0.000 0.268 166 T C -1.111 173.555 174.700 -0.057 0.000 1.036 166 T CA 1.888 63.992 62.100 0.008 0.000 1.157 166 T CB -0.862 68.019 68.868 0.021 0.000 0.861 166 T HN 0.457 nan 8.240 nan 0.000 0.445 167 P HA -0.032 nan 4.420 nan 0.000 0.220 167 P C 1.568 178.729 177.300 -0.232 0.000 1.148 167 P CA 0.837 63.837 63.100 -0.166 0.000 0.803 167 P CB -0.106 31.567 31.700 -0.046 0.000 0.782 168 Q N -0.523 119.118 119.800 -0.265 0.000 2.291 168 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 168 Q C 2.134 177.980 176.000 -0.256 0.000 0.976 168 Q CA 1.420 56.981 55.803 -0.404 0.000 0.875 168 Q CB -1.089 27.020 28.738 -1.048 0.000 0.927 168 Q HN 0.227 nan 8.270 nan 0.000 0.450 169 A N 0.693 123.447 122.820 -0.111 0.000 2.024 169 A HA -0.153 4.167 4.320 0.000 0.000 0.220 169 A C 1.876 179.433 177.584 -0.045 0.000 1.164 169 A CA 1.076 53.147 52.037 0.058 0.000 0.643 169 A CB -0.206 18.843 19.000 0.082 0.000 0.806 169 A HN 0.220 nan 8.150 nan 0.000 0.451 170 I N -2.315 118.158 120.570 -0.160 0.000 2.522 170 I HA -0.029 4.141 4.170 0.000 0.000 0.240 170 I C 2.232 178.272 176.117 -0.128 0.000 1.078 170 I CA 0.798 61.969 61.300 -0.215 0.000 1.422 170 I CB -1.920 35.823 38.000 -0.429 0.000 1.188 170 I HN 0.305 nan 8.210 nan 0.000 0.442 171 Y N 1.492 121.744 120.300 -0.081 0.000 2.207 171 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 171 Y C 2.700 178.564 175.900 -0.059 0.000 1.156 171 Y CA 1.376 59.426 58.100 -0.083 0.000 1.182 171 Y CB -0.395 37.998 38.460 -0.112 0.000 0.979 171 Y HN 0.306 nan 8.280 nan 0.000 0.521 172 E N -1.394 118.873 120.200 0.111 0.000 2.244 172 E HA -0.005 4.345 4.350 0.000 0.000 0.196 172 E C 1.510 178.214 176.600 0.173 0.000 0.939 172 E CA 1.072 57.535 56.400 0.105 0.000 0.884 172 E CB 0.328 30.067 29.700 0.065 0.000 0.850 172 E HN 0.342 nan 8.360 nan 0.000 0.481 173 T N 1.154 115.784 114.554 0.127 0.000 3.082 173 T HA 0.037 4.387 4.350 0.000 0.000 0.235 173 T C 1.679 176.481 174.700 0.170 0.000 0.991 173 T CA 0.360 62.496 62.100 0.059 0.000 1.220 173 T CB -0.261 68.524 68.868 -0.137 0.000 0.909 173 T HN 0.024 nan 8.240 nan 0.000 0.424 174 L N 1.727 122.999 121.223 0.081 0.000 2.191 174 L HA 0.083 4.423 4.340 0.000 0.000 0.212 174 L C 2.093 179.033 176.870 0.116 0.000 1.103 174 L CA 1.057 55.969 54.840 0.120 0.000 0.769 174 L CB -0.729 41.331 42.059 0.001 0.000 0.908 174 L HN 0.214 nan 8.230 nan 0.000 0.438 175 I N -0.553 120.065 120.570 0.080 0.000 2.181 175 I HA -0.421 3.749 4.170 0.000 0.000 0.247 175 I C 2.475 178.590 176.117 -0.003 0.000 1.081 175 I CA 1.849 63.168 61.300 0.033 0.000 1.340 175 I CB -0.472 37.565 38.000 0.060 0.000 1.036 175 I HN 0.445 nan 8.210 nan 0.000 0.417 176 H N 0.000 119.183 119.070 0.188 0.000 2.319 176 H HA -0.170 4.386 4.556 0.000 0.000 0.299 176 H C 2.180 177.492 175.328 -0.026 0.000 1.092 176 H CA 1.953 58.070 56.048 0.115 0.000 1.302 176 H CB -0.263 29.615 29.762 0.193 0.000 1.373 176 H HN 0.409 nan 8.280 nan 0.000 0.497 177 E N 0.649 120.959 120.200 0.184 0.000 2.110 177 E HA -0.086 4.264 4.350 0.000 0.000 0.193 177 E C 2.442 179.076 176.600 0.057 0.000 0.988 177 E CA 0.435 56.901 56.400 0.111 0.000 0.804 177 E CB -0.294 29.493 29.700 0.145 0.000 0.745 177 E HN 0.411 nan 8.360 nan 0.000 0.458 178 I N 0.760 121.325 120.570 -0.007 0.000 2.151 178 I HA -0.325 3.845 4.170 0.000 0.000 0.243 178 I C 2.127 178.254 176.117 0.015 0.000 1.080 178 I CA 1.787 63.071 61.300 -0.026 0.000 1.339 178 I CB -0.198 37.724 38.000 -0.131 0.000 1.039 178 I HN 0.146 nan 8.210 nan 0.000 0.409 179 D N -0.144 120.084 120.400 -0.287 0.000 2.103 179 D HA -0.081 4.559 4.640 0.000 0.000 0.199 179 D C 1.275 177.499 176.300 -0.126 0.000 0.978 179 D CA 0.547 54.276 54.000 -0.453 0.000 0.829 179 D CB 0.188 40.074 40.800 -1.523 0.000 0.981 179 D HN -0.004 nan 8.370 nan 0.000 0.464 183 W N 1.912 122.902 121.300 -0.518 0.000 2.379 183 W HA 0.033 4.693 4.660 -0.000 0.000 0.307 183 W C 1.236 177.600 176.519 -0.258 0.000 1.200 183 W CA 1.796 58.862 57.345 -0.464 0.000 1.297 183 W CB -0.417 28.862 29.460 -0.301 0.000 1.140 183 W HN 0.280 nan 8.180 nan 0.000 0.507 184 L N 0.694 121.776 121.223 -0.235 0.000 2.042 184 L HA -0.170 4.170 4.340 0.000 0.000 0.210 184 L C 2.293 178.988 176.870 -0.291 0.000 1.076 184 L CA 1.800 56.417 54.840 -0.371 0.000 0.749 184 L CB -1.438 40.570 42.059 -0.084 0.000 0.893 184 L HN 0.140 nan 8.230 nan 0.000 0.432 185 L N -1.484 119.624 121.223 -0.191 0.000 2.529 185 L HA 0.060 4.400 4.340 0.000 0.000 0.223 185 L C 0.699 177.470 176.870 -0.164 0.000 1.113 185 L CA 0.091 54.845 54.840 -0.144 0.000 0.861 185 L CB -0.223 41.784 42.059 -0.086 0.000 1.012 185 L HN 0.370 nan 8.230 nan 0.000 0.461 186 N N 1.674 120.236 118.700 -0.230 0.000 2.727 186 N HA -0.226 4.514 4.740 0.000 0.000 0.249 186 N C -0.372 175.077 175.510 -0.101 0.000 1.048 186 N CA 0.762 53.696 53.050 -0.194 0.000 0.714 186 N CB -0.598 37.794 38.487 -0.158 0.000 0.959 186 N HN 0.546 nan 8.380 nan 0.000 0.544 187 E N -1.012 119.134 120.200 -0.090 0.000 2.456 187 E HA 0.400 4.750 4.350 0.000 0.000 0.276 187 E C -1.116 175.466 176.600 -0.030 0.000 0.981 187 E CA -0.904 55.471 56.400 -0.041 0.000 0.814 187 E CB 1.056 30.710 29.700 -0.077 0.000 1.382 187 E HN 0.136 nan 8.360 nan 0.000 0.459 188 D N -0.197 120.150 120.400 -0.089 0.000 2.384 188 D HA 0.315 4.955 4.640 0.000 0.000 0.250 188 D C -0.926 175.179 176.300 -0.325 0.000 1.029 188 D CA -0.245 53.616 54.000 -0.232 0.000 0.990 188 D CB 0.677 41.453 40.800 -0.040 0.000 1.175 188 D HN 0.220 nan 8.370 nan 0.000 0.532 189 Y N 0.183 120.482 120.300 -0.002 0.000 2.320 189 Y HA 0.193 4.743 4.550 0.000 0.000 0.324 189 Y C 1.631 177.526 175.900 -0.009 0.000 1.190 189 Y CA -0.394 57.700 58.100 -0.010 0.000 1.215 189 Y CB 1.256 39.693 38.460 -0.039 0.000 1.221 189 Y HN 0.287 nan 8.280 nan 0.000 0.486 190 K N -0.778 119.713 120.400 0.153 0.000 2.287 190 K HA 0.194 4.514 4.320 0.000 0.000 0.199 190 K C 0.164 176.803 176.600 0.064 0.000 1.061 190 K CA 0.665 57.004 56.287 0.087 0.000 0.976 190 K CB 0.407 32.944 32.500 0.061 0.000 0.898 190 K HN 0.617 nan 8.250 nan 0.000 0.492 191 T N -0.559 114.035 114.554 0.067 0.000 2.906 191 T HA 0.592 4.942 4.350 0.000 0.000 0.295 191 T C -0.709 173.984 174.700 -0.012 0.000 1.075 191 T CA -0.567 61.545 62.100 0.019 0.000 1.005 191 T CB 1.999 70.875 68.868 0.013 0.000 1.136 191 T HN 0.242 nan 8.240 nan 0.000 0.498 192 V N -0.809 119.070 119.914 -0.059 0.000 2.925 192 V HA 1.001 5.121 4.120 0.000 0.000 0.311 192 V C -1.330 174.701 176.094 -0.105 0.000 1.104 192 V CA -1.046 61.192 62.300 -0.104 0.000 0.954 192 V CB 1.773 33.496 31.823 -0.166 0.000 1.022 192 V HN 1.234 nan 8.190 nan 0.000 0.427 193 K N 2.862 123.194 120.400 -0.114 0.000 2.553 193 K HA 0.727 5.047 4.320 0.000 0.000 0.250 193 K C -1.949 174.536 176.600 -0.192 0.000 0.953 193 K CA -0.484 55.706 56.287 -0.162 0.000 0.800 193 K CB 2.175 34.588 32.500 -0.146 0.000 1.243 193 K HN 0.787 nan 8.250 nan 0.000 0.435 194 V N 5.909 125.652 119.914 -0.284 0.000 2.328 194 V HA 0.399 4.519 4.120 0.000 0.000 0.278 194 V C -0.800 175.005 176.094 -0.482 0.000 1.021 194 V CA -0.632 61.442 62.300 -0.377 0.000 0.838 194 V CB 0.329 31.862 31.823 -0.483 0.000 0.999 194 V HN 0.665 nan 8.190 nan 0.000 0.447 195 Y N 4.135 124.218 120.300 -0.361 0.000 2.310 195 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 195 Y C -0.084 175.564 175.900 -0.421 0.000 1.151 195 Y CA -0.289 57.649 58.100 -0.270 0.000 1.195 195 Y CB 1.284 39.664 38.460 -0.133 0.000 1.210 195 Y HN 0.520 nan 8.280 nan 0.000 0.483 196 F N 3.928 123.940 119.950 0.105 0.000 2.325 196 F HA 0.443 4.970 4.527 0.000 0.000 0.369 196 F C -1.899 173.912 175.800 0.019 0.000 1.095 196 F CA -2.433 55.582 58.000 0.025 0.000 1.082 196 F CB 0.354 39.347 39.000 -0.010 0.000 1.289 196 F HN 0.352 nan 8.300 nan 0.000 0.462 197 P HA 0.154 nan 4.420 nan 0.000 0.271 197 P C -0.509 176.808 177.300 0.028 0.000 1.244 197 P CA -0.760 62.358 63.100 0.031 0.000 0.793 197 P CB 0.478 32.142 31.700 -0.060 0.000 0.984 198 R N 0.339 120.839 120.500 0.000 0.000 2.583 198 R HA -0.002 4.338 4.340 0.000 0.000 0.274 198 R C 0.118 176.399 176.300 -0.032 0.000 0.998 198 R CA -0.420 55.676 56.100 -0.008 0.000 1.081 198 R CB -0.222 30.072 30.300 -0.011 0.000 0.940 198 R HN 0.339 nan 8.270 nan 0.000 0.413 199 Q N 2.542 122.328 119.800 -0.023 0.000 2.311 199 Q HA -0.002 4.338 4.340 0.000 0.000 0.272 199 Q C -0.458 175.529 176.000 -0.021 0.000 1.012 199 Q CA 0.264 56.050 55.803 -0.028 0.000 0.891 199 Q CB 1.069 29.792 28.738 -0.025 0.000 1.201 199 Q HN 0.676 nan 8.270 nan 0.000 0.391 200 S N 2.514 118.203 115.700 -0.019 0.000 2.525 200 S HA 0.022 4.492 4.470 0.000 0.000 0.285 200 S C 0.987 175.618 174.600 0.051 0.000 1.283 200 S CA 0.238 58.465 58.200 0.046 0.000 1.072 200 S CB 0.126 63.422 63.200 0.160 0.000 0.867 200 S HN 0.822 nan 8.310 nan 0.000 0.492 201 S N 5.196 120.924 115.700 0.047 0.000 2.507 201 S HA -0.017 4.453 4.470 0.000 0.000 0.235 201 S C 1.369 175.995 174.600 0.043 0.000 0.988 201 S CA 0.600 58.822 58.200 0.037 0.000 0.944 201 S CB -0.480 62.739 63.200 0.032 0.000 0.762 201 S HN 0.775 nan 8.310 nan 0.000 0.526 202 L N 1.078 122.339 121.223 0.063 0.000 2.591 202 L HA 0.310 4.650 4.340 0.000 0.000 0.228 202 L C -0.246 176.654 176.870 0.050 0.000 1.133 202 L CA -0.112 54.760 54.840 0.053 0.000 0.880 202 L CB 0.069 42.162 42.059 0.057 0.000 1.033 202 L HN 0.200 nan 8.230 nan 0.000 0.450 203 V N -0.434 119.515 119.914 0.058 0.000 2.487 203 V HA 0.234 4.354 4.120 0.000 0.000 0.298 203 V C 0.725 176.840 176.094 0.036 0.000 1.028 203 V CA -0.072 62.260 62.300 0.053 0.000 0.860 203 V CB 1.659 33.532 31.823 0.083 0.000 0.991 203 V HN 0.266 nan 8.190 nan 0.000 0.427 204 T N -1.755 112.817 114.554 0.029 0.000 3.016 204 T HA -0.018 4.332 4.350 0.000 0.000 0.271 204 T C 1.170 175.882 174.700 0.020 0.000 0.968 204 T CA 0.671 62.782 62.100 0.018 0.000 0.891 204 T CB 0.255 69.132 68.868 0.014 0.000 1.149 204 T HN 0.666 nan 8.240 nan 0.000 0.524 205 T N 1.218 115.793 114.554 0.034 0.000 3.086 205 T HA 0.573 4.923 4.350 0.000 0.000 0.250 205 T C 0.326 175.058 174.700 0.054 0.000 1.074 205 T CA -0.126 62.000 62.100 0.043 0.000 0.988 205 T CB -0.553 68.349 68.868 0.056 0.000 0.988 205 T HN 0.746 nan 8.240 nan 0.000 0.530 206 L N -2.776 118.480 121.223 0.054 0.000 2.940 206 L HA 0.612 4.952 4.340 0.000 0.000 0.270 206 L C -1.517 175.377 176.870 0.040 0.000 1.030 206 L CA -1.653 53.222 54.840 0.059 0.000 0.928 206 L CB 1.514 43.654 42.059 0.135 0.000 1.506 206 L HN -0.336 nan 8.230 nan 0.000 0.405 207 R N 1.151 121.666 120.500 0.025 0.000 2.347 207 R HA 0.506 4.846 4.340 0.000 0.000 0.304 207 R C -1.305 175.074 176.300 0.132 0.000 1.072 207 R CA -0.219 55.899 56.100 0.030 0.000 0.980 207 R CB 0.307 30.548 30.300 -0.098 0.000 0.986 207 R HN 0.645 nan 8.270 nan 0.000 0.448 208 D N 2.895 123.349 120.400 0.090 0.000 2.711 208 D HA 0.181 4.821 4.640 0.000 0.000 0.204 208 D C -2.694 173.539 176.300 -0.112 0.000 1.257 208 D CA -1.349 52.679 54.000 0.047 0.000 0.808 208 D CB 1.941 42.817 40.800 0.126 0.000 1.780 208 D HN 0.144 nan 8.370 nan 0.000 0.537 209 P HA 0.305 nan 4.420 nan 0.000 0.279 209 P C -0.943 176.286 177.300 -0.119 0.000 1.282 209 P CA -0.391 62.470 63.100 -0.399 0.000 0.788 209 P CB 1.076 32.219 31.700 -0.927 0.000 1.139 210 Q N -0.724 119.010 119.800 -0.110 0.000 2.421 210 Q HA 0.646 4.986 4.340 0.000 0.000 0.280 210 Q C -1.339 174.590 176.000 -0.119 0.000 1.085 210 Q CA -0.912 54.807 55.803 -0.139 0.000 0.807 210 Q CB 2.388 31.023 28.738 -0.172 0.000 1.405 210 Q HN 0.272 nan 8.270 nan 0.000 0.419 211 L N 2.302 123.444 121.223 -0.136 0.000 2.404 211 L HA 0.568 4.908 4.340 0.000 0.000 0.272 211 L C -1.732 175.122 176.870 -0.027 0.000 0.980 211 L CA -0.651 54.161 54.840 -0.046 0.000 0.836 211 L CB 1.719 43.761 42.059 -0.028 0.000 1.238 211 L HN 0.507 nan 8.230 nan 0.000 0.408 212 V N 5.833 125.733 119.914 -0.023 0.000 2.417 212 V HA 0.628 4.748 4.120 0.000 0.000 0.291 212 V C 0.302 176.401 176.094 0.008 0.000 1.024 212 V CA -0.545 61.731 62.300 -0.041 0.000 0.861 212 V CB 1.965 33.733 31.823 -0.091 0.000 0.985 212 V HN 0.563 nan 8.190 nan 0.000 0.436 216 T N -1.588 113.044 114.554 0.129 0.000 2.816 216 T HA 0.161 4.511 4.350 0.000 0.000 0.282 216 T C 1.554 176.277 174.700 0.038 0.000 0.993 216 T CA 0.179 62.312 62.100 0.055 0.000 0.994 216 T CB 1.022 69.883 68.868 -0.011 0.000 1.025 216 T HN 0.588 nan 8.240 nan 0.000 0.529 217 T N -1.070 113.491 114.554 0.012 0.000 2.759 217 T HA -0.165 4.185 4.350 0.000 0.000 0.269 217 T C 1.991 176.704 174.700 0.020 0.000 1.042 217 T CA 1.475 63.589 62.100 0.023 0.000 1.140 217 T CB -0.930 67.951 68.868 0.023 0.000 0.864 217 T HN 0.836 nan 8.240 nan 0.000 0.455 218 S N 0.468 116.175 115.700 0.012 0.000 2.605 218 S HA 0.462 4.932 4.470 0.000 0.000 0.217 218 S C 1.709 176.319 174.600 0.017 0.000 0.958 218 S CA 0.325 58.532 58.200 0.012 0.000 0.919 218 S CB -0.559 62.643 63.200 0.003 0.000 0.780 218 S HN 1.301 nan 8.310 nan 0.000 0.507 219 G N 1.025 109.841 108.800 0.026 0.000 2.141 219 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 219 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 219 G C -0.025 174.896 174.900 0.035 0.000 0.984 219 G CA -0.084 45.035 45.100 0.031 0.000 0.660 219 G HN 0.587 nan 8.290 nan 0.000 0.525 220 I N 1.016 121.606 120.570 0.034 0.000 2.668 220 I HA 0.071 4.241 4.170 0.000 0.000 0.285 220 I C 0.768 176.923 176.117 0.063 0.000 1.168 220 I CA 0.061 61.385 61.300 0.040 0.000 1.424 220 I CB 0.562 38.580 38.000 0.029 0.000 1.377 220 I HN 0.261 nan 8.210 nan 0.000 0.560 221 N N 7.089 125.825 118.700 0.060 0.000 2.426 221 N HA 0.476 5.216 4.740 0.000 0.000 0.257 221 N C -1.028 174.533 175.510 0.085 0.000 1.002 221 N CA -0.374 52.718 53.050 0.070 0.000 0.942 221 N CB 0.670 39.190 38.487 0.055 0.000 1.112 221 N HN 0.407 nan 8.380 nan 0.000 0.499 222 I N 3.412 124.042 120.570 0.101 0.000 2.406 222 I HA 0.315 4.485 4.170 0.000 0.000 0.290 222 I C -0.730 175.438 176.117 0.086 0.000 0.999 222 I CA -0.988 60.375 61.300 0.106 0.000 1.124 222 I CB 1.777 39.861 38.000 0.141 0.000 1.289 222 I HN 0.179 nan 8.210 nan 0.000 0.441 223 V N 7.295 127.269 119.914 0.099 0.000 2.409 223 V HA 0.431 4.551 4.120 0.000 0.000 0.291 223 V C -0.239 175.877 176.094 0.038 0.000 1.020 223 V CA -0.635 61.725 62.300 0.100 0.000 0.848 223 V CB 1.955 33.889 31.823 0.184 0.000 0.990 223 V HN 0.399 nan 8.190 nan 0.000 0.430 224 V N 4.341 124.261 119.914 0.011 0.000 2.487 224 V HA 0.444 4.564 4.120 0.000 0.000 0.298 224 V C -0.122 175.987 176.094 0.024 0.000 1.028 224 V CA -0.829 61.460 62.300 -0.019 0.000 0.860 224 V CB 1.831 33.667 31.823 0.021 0.000 0.991 224 V HN 0.892 nan 8.190 nan 0.000 0.427 225 E N 3.055 123.286 120.200 0.052 0.000 2.200 225 E HA 0.514 4.864 4.350 0.000 0.000 0.283 225 E C -1.081 175.659 176.600 0.233 0.000 1.015 225 E CA -0.416 56.078 56.400 0.157 0.000 0.819 225 E CB 2.002 31.887 29.700 0.309 0.000 1.081 225 E HN 0.483 nan 8.360 nan 0.000 0.397 226 V N 4.611 124.602 119.914 0.128 0.000 2.409 226 V HA 0.340 4.460 4.120 0.000 0.000 0.291 226 V C -0.907 175.222 176.094 0.058 0.000 1.020 226 V CA -0.737 61.639 62.300 0.127 0.000 0.848 226 V CB 0.969 32.822 31.823 0.050 0.000 0.990 226 V HN 0.557 nan 8.190 nan 0.000 0.430 227 F N 6.086 125.887 119.950 -0.249 0.000 2.949 227 F HA 0.412 4.939 4.527 0.000 0.000 0.376 227 F C 0.513 176.117 175.800 -0.326 0.000 1.205 227 F CA -1.327 56.408 58.000 -0.440 0.000 1.155 227 F CB 1.831 40.207 39.000 -1.041 0.000 1.495 227 F HN 0.316 nan 8.300 nan 0.000 0.551 228 V N 1.062 121.022 119.914 0.077 0.000 3.623 228 V HA 0.277 4.397 4.120 0.000 0.000 0.271 228 V C 0.344 176.313 176.094 -0.208 0.000 1.248 228 V CA 0.768 62.993 62.300 -0.126 0.000 1.156 228 V CB -0.450 31.238 31.823 -0.226 0.000 0.870 228 V HN 0.671 nan 8.190 nan 0.000 0.453 229 N N 0.429 118.989 118.700 -0.233 0.000 2.610 229 N HA 0.179 4.919 4.740 0.000 0.000 0.307 229 N C 0.988 175.992 175.510 -0.843 0.000 1.813 229 N CA 0.585 53.441 53.050 -0.324 0.000 0.901 229 N CB 1.100 39.548 38.487 -0.066 0.000 1.354 229 N HN 0.745 nan 8.380 nan 0.000 0.491 230 C N -0.091 118.428 119.300 -1.301 0.000 2.491 230 C HA 0.080 4.540 4.460 0.000 0.000 0.277 230 C C 1.569 176.177 174.990 -0.636 0.000 1.455 230 C CA 0.101 58.139 59.018 -1.632 0.000 1.758 230 C CB -0.287 26.641 27.740 -1.354 0.000 1.745 230 C HN 0.488 nan 8.230 nan 0.000 0.558 231 Q N -0.382 119.170 119.800 -0.414 0.000 2.604 231 Q HA -0.335 4.005 4.340 0.000 0.000 0.160 231 Q C 1.071 177.034 176.000 -0.062 0.000 1.724 231 Q CA 2.935 58.642 55.803 -0.159 0.000 1.083 231 Q CB -2.265 26.438 28.738 -0.059 0.000 1.016 231 Q HN 0.977 nan 8.270 nan 0.000 0.939 232 Y N -0.676 119.589 120.300 -0.060 0.000 2.448 232 Y HA 0.495 5.045 4.550 0.000 0.000 0.289 232 Y C 1.195 177.113 175.900 0.030 0.000 1.114 232 Y CA 1.117 59.217 58.100 0.000 0.000 1.235 232 Y CB 0.166 38.640 38.460 0.023 0.000 1.045 232 Y HN 0.311 nan 8.280 nan 0.000 0.554 233 G N -0.648 108.036 108.800 -0.193 0.000 2.368 233 G HA2 0.129 4.089 3.960 0.000 0.000 0.269 233 G HA3 0.129 4.089 3.960 0.000 0.000 0.269 233 G C -2.343 172.528 174.900 -0.048 0.000 1.291 233 G CA -0.771 44.322 45.100 -0.012 0.000 0.903 233 G HN 0.192 nan 8.290 nan 0.000 0.483 234 Y N 1.687 121.976 120.300 -0.019 0.000 2.328 234 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 234 Y C -1.223 174.710 175.900 0.055 0.000 0.966 234 Y CA -0.843 57.279 58.100 0.037 0.000 1.136 234 Y CB 2.071 40.591 38.460 0.100 0.000 1.170 234 Y HN 0.518 nan 8.280 nan 0.000 0.470 235 D N 6.009 126.206 120.400 -0.337 0.000 2.890 235 D HA 0.351 4.991 4.640 0.000 0.000 0.233 235 D C -1.614 174.576 176.300 -0.184 0.000 1.306 235 D CA -0.295 53.628 54.000 -0.127 0.000 0.929 235 D CB 1.293 42.178 40.800 0.142 0.000 1.512 235 D HN 0.344 nan 8.370 nan 0.000 0.568 236 I N 3.614 124.078 120.570 -0.176 0.000 2.378 236 I HA 0.338 4.508 4.170 0.000 0.000 0.291 236 I C -0.277 175.820 176.117 -0.034 0.000 0.992 236 I CA -0.461 60.790 61.300 -0.081 0.000 1.154 236 I CB 1.018 38.999 38.000 -0.031 0.000 1.315 236 I HN 0.389 nan 8.210 nan 0.000 0.448 237 H N 3.979 122.969 119.070 -0.133 0.000 2.572 237 H HA 0.559 5.115 4.556 0.000 0.000 0.359 237 H C -0.742 174.542 175.328 -0.073 0.000 1.134 237 H CA -0.619 55.364 56.048 -0.108 0.000 1.187 237 H CB 2.158 31.847 29.762 -0.122 0.000 1.597 237 H HN 0.636 nan 8.280 nan 0.000 0.524 238 C N 3.652 122.987 119.300 0.058 0.000 2.892 238 C HA 0.354 4.814 4.460 0.000 0.000 0.360 238 C C -1.460 173.560 174.990 0.050 0.000 1.054 238 C CA -0.610 58.443 59.018 0.058 0.000 1.326 238 C CB -0.746 27.049 27.740 0.092 0.000 1.806 238 C HN 0.755 nan 8.230 nan 0.000 0.490 239 D N 3.658 124.108 120.400 0.084 0.000 2.192 239 D HA 0.553 5.193 4.640 0.000 0.000 0.246 239 D C -0.560 175.788 176.300 0.080 0.000 1.042 239 D CA -0.074 53.975 54.000 0.081 0.000 0.847 239 D CB 2.345 43.213 40.800 0.113 0.000 1.186 239 D HN 0.351 nan 8.370 nan 0.000 0.461 240 V N 2.137 122.083 119.914 0.052 0.000 2.378 240 V HA 0.308 4.428 4.120 0.000 0.000 0.288 240 V C 0.225 176.338 176.094 0.031 0.000 1.016 240 V CA -0.549 61.777 62.300 0.044 0.000 0.840 240 V CB 1.767 33.606 31.823 0.027 0.000 0.994 240 V HN 0.474 nan 8.190 nan 0.000 0.431 241 T N 4.628 119.202 114.554 0.034 0.000 2.733 241 T HA 0.579 4.929 4.350 0.000 0.000 0.294 241 T C 0.550 175.258 174.700 0.013 0.000 0.956 241 T CA -0.040 62.073 62.100 0.022 0.000 0.987 241 T CB 1.169 70.052 68.868 0.024 0.000 0.920 241 T HN 0.895 nan 8.240 nan 0.000 0.470 242 G N 1.730 110.533 108.800 0.005 0.000 2.601 242 G HA2 0.382 4.342 3.960 0.000 0.000 0.317 242 G HA3 0.382 4.342 3.960 0.000 0.000 0.317 242 G C 0.583 175.482 174.900 -0.001 0.000 1.246 242 G CA -0.666 44.434 45.100 -0.001 0.000 1.012 242 G HN 0.707 nan 8.290 nan 0.000 0.494 243 E N -0.647 119.551 120.200 -0.003 0.000 2.209 243 E HA -0.135 4.215 4.350 0.000 0.000 0.196 243 E C 1.592 178.190 176.600 -0.003 0.000 0.993 243 E CA 1.482 57.880 56.400 -0.003 0.000 0.819 243 E CB 0.045 29.742 29.700 -0.004 0.000 0.745 243 E HN 0.616 nan 8.360 nan 0.000 0.477 244 K N -1.618 118.780 120.400 -0.004 0.000 2.517 244 K HA 0.337 4.657 4.320 0.000 0.000 0.210 244 K C 0.373 176.970 176.600 -0.004 0.000 1.166 244 K CA 0.019 56.304 56.287 -0.004 0.000 1.030 244 K CB 1.511 34.008 32.500 -0.005 0.000 0.974 244 K HN 0.062 nan 8.250 nan 0.000 0.585 248 E N 1.115 121.307 120.200 -0.012 0.000 2.199 248 E HA 0.462 4.813 4.350 0.000 0.000 0.265 248 E C -0.780 175.786 176.600 -0.056 0.000 0.882 248 E CA -0.912 55.476 56.400 -0.020 0.000 0.759 248 E CB 2.499 32.188 29.700 -0.017 0.000 1.148 248 E HN 0.665 nan 8.360 nan 0.000 0.412 249 L N 5.259 126.428 121.223 -0.090 0.000 2.490 249 L HA 0.193 4.533 4.340 0.000 0.000 0.274 249 L C -2.083 174.692 176.870 -0.159 0.000 1.201 249 L CA -0.673 54.066 54.840 -0.168 0.000 0.869 249 L CB 0.190 42.073 42.059 -0.294 0.000 1.123 249 L HN 0.389 nan 8.230 nan 0.000 0.484 250 P HA 0.232 nan 4.420 nan 0.000 0.277 250 P C -0.755 176.450 177.300 -0.158 0.000 1.271 250 P CA -0.528 62.498 63.100 -0.124 0.000 0.795 250 P CB 0.909 32.560 31.700 -0.082 0.000 1.101 251 T N -1.383 113.080 114.554 -0.152 0.000 2.844 251 T HA 0.336 4.686 4.350 0.000 0.000 0.274 251 T C -0.448 174.184 174.700 -0.112 0.000 0.991 251 T CA -0.799 61.206 62.100 -0.159 0.000 0.983 251 T CB 0.516 69.266 68.868 -0.198 0.000 1.310 251 T HN 0.096 nan 8.240 nan 0.000 0.596 252 V N 2.487 122.337 119.914 -0.107 0.000 2.521 252 V HA 0.453 4.573 4.120 0.000 0.000 0.286 252 V C 0.974 177.030 176.094 -0.063 0.000 1.034 252 V CA -0.494 61.759 62.300 -0.079 0.000 1.045 252 V CB 0.226 32.003 31.823 -0.077 0.000 0.974 252 V HN 1.012 nan 8.190 nan 0.000 0.480 253 A N 4.666 127.458 122.820 -0.048 0.000 2.511 253 A HA 0.485 4.805 4.320 0.000 0.000 0.242 253 A C 0.464 178.026 177.584 -0.037 0.000 1.069 253 A CA 0.349 52.362 52.037 -0.040 0.000 0.763 253 A CB 0.332 19.316 19.000 -0.026 0.000 1.001 253 A HN 0.931 nan 8.150 nan 0.000 0.498 254 S N 1.181 116.856 115.700 -0.042 0.000 2.541 254 S HA 0.654 5.124 4.470 0.000 0.000 0.280 254 S C -0.011 174.567 174.600 -0.036 0.000 1.112 254 S CA -0.066 58.111 58.200 -0.039 0.000 0.925 254 S CB 1.245 64.415 63.200 -0.050 0.000 1.067 254 S HN 1.921 nan 8.310 nan 0.000 0.479 255 A N 2.655 125.462 122.820 -0.022 0.000 2.520 255 A HA 0.578 4.898 4.320 0.000 0.000 0.235 255 A C 0.555 178.122 177.584 -0.028 0.000 1.065 255 A CA 0.376 52.405 52.037 -0.012 0.000 0.764 255 A CB -0.378 18.622 19.000 -0.000 0.000 1.002 255 A HN 1.455 nan 8.150 nan 0.000 0.502 256 A N 1.642 124.457 122.820 -0.009 0.000 2.330 256 A HA 0.648 4.968 4.320 0.000 0.000 0.327 256 A C -0.567 177.058 177.584 0.068 0.000 1.155 256 A CA -0.474 51.541 52.037 -0.036 0.000 0.803 256 A CB 1.151 20.120 19.000 -0.052 0.000 1.208 256 A HN 1.145 nan 8.150 nan 0.000 0.477 257 V N 2.626 122.580 119.914 0.067 0.000 2.540 257 V HA 0.457 4.577 4.120 0.000 0.000 0.302 257 V C -0.041 176.178 176.094 0.209 0.000 1.035 257 V CA -0.646 61.720 62.300 0.111 0.000 0.873 257 V CB 1.776 33.630 31.823 0.051 0.000 0.992 257 V HN 0.929 nan 8.190 nan 0.000 0.428 258 R N 4.295 124.899 120.500 0.174 0.000 2.215 258 R HA 0.667 5.007 4.340 0.000 0.000 0.336 258 R C -0.475 175.868 176.300 0.073 0.000 0.996 258 R CA -0.575 55.606 56.100 0.135 0.000 0.847 258 R CB 1.228 31.548 30.300 0.035 0.000 1.127 258 R HN 0.860 nan 8.270 nan 0.000 0.465 259 K N -0.204 120.237 120.400 0.068 0.000 2.597 259 K HA 0.509 4.829 4.320 0.000 0.000 0.282 259 K C -0.790 175.831 176.600 0.034 0.000 0.975 259 K CA -0.627 55.684 56.287 0.040 0.000 0.867 259 K CB 1.492 34.012 32.500 0.035 0.000 1.465 259 K HN 0.389 nan 8.250 nan 0.000 0.417 260 A N 1.219 124.053 122.820 0.023 0.000 2.462 260 A HA 0.055 4.375 4.320 0.000 0.000 0.294 260 A C 1.140 178.738 177.584 0.022 0.000 1.461 260 A CA 1.789 53.838 52.037 0.019 0.000 0.765 260 A CB -2.437 16.574 19.000 0.018 0.000 1.071 260 A HN 2.426 nan 8.150 nan 0.000 0.401 261 A N -2.265 120.568 122.820 0.022 0.000 2.899 261 A HA -0.174 4.146 4.320 0.000 0.000 0.257 261 A C 0.326 177.933 177.584 0.037 0.000 1.335 261 A CA 2.123 54.173 52.037 0.022 0.000 0.924 261 A CB -1.444 17.565 19.000 0.015 0.000 1.105 261 A HN 1.338 nan 8.150 nan 0.000 0.765 262 K N -1.275 119.158 120.400 0.055 0.000 2.426 262 K HA 0.621 4.941 4.320 0.000 0.000 0.251 262 K C -1.303 175.389 176.600 0.154 0.000 0.941 262 K CA -0.565 55.771 56.287 0.083 0.000 0.808 262 K CB 1.813 34.346 32.500 0.054 0.000 1.265 262 K HN 0.375 nan 8.250 nan 0.000 0.432 263 Y N 1.373 121.670 120.300 -0.006 0.000 2.328 263 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 263 Y C -0.729 175.166 175.900 -0.008 0.000 0.960 263 Y CA -0.913 57.183 58.100 -0.007 0.000 1.134 263 Y CB 1.100 39.556 38.460 -0.007 0.000 1.166 263 Y HN 0.656 nan 8.280 nan 0.000 0.464 264 S N 3.143 118.752 115.700 -0.152 0.000 2.556 264 S HA 0.876 5.346 4.470 0.000 0.000 0.271 264 S C -0.789 173.670 174.600 -0.235 0.000 1.135 264 S CA -0.535 57.550 58.200 -0.191 0.000 0.858 264 S CB 1.835 64.997 63.200 -0.064 0.000 1.114 264 S HN 0.744 nan 8.310 nan 0.000 0.468 265 T N -0.919 113.514 114.554 -0.201 0.000 2.910 265 T HA 0.630 4.980 4.350 0.000 0.000 0.287 265 T C -1.178 173.475 174.700 -0.077 0.000 1.050 265 T CA -0.866 61.151 62.100 -0.138 0.000 1.011 265 T CB 0.958 69.732 68.868 -0.157 0.000 1.195 265 T HN 0.584 nan 8.240 nan 0.000 0.540 266 D N 0.525 120.895 120.400 -0.050 0.000 2.304 266 D HA 0.420 5.060 4.640 0.000 0.000 0.247 266 D C -0.218 176.077 176.300 -0.008 0.000 1.089 266 D CA -0.082 53.906 54.000 -0.020 0.000 0.910 266 D CB 1.165 41.958 40.800 -0.012 0.000 1.199 266 D HN 0.458 nan 8.370 nan 0.000 0.426 267 I N 1.935 122.523 120.570 0.029 0.000 2.433 267 I HA 0.102 4.272 4.170 0.000 0.000 0.292 267 I C -0.046 176.117 176.117 0.078 0.000 1.001 267 I CA -1.080 60.261 61.300 0.067 0.000 1.119 267 I CB 1.681 39.770 38.000 0.148 0.000 1.289 267 I HN 0.032 nan 8.210 nan 0.000 0.438 268 L N 6.034 127.300 121.223 0.071 0.000 2.543 268 L HA -0.015 4.325 4.340 0.000 0.000 0.285 268 L C 0.836 177.776 176.870 0.117 0.000 1.236 268 L CA 0.898 55.784 54.840 0.076 0.000 0.871 268 L CB 1.007 43.117 42.059 0.086 0.000 1.121 268 L HN 0.463 nan 8.230 nan 0.000 0.501 269 V N 0.799 120.761 119.914 0.079 0.000 2.788 269 V HA 0.090 4.210 4.120 0.000 0.000 0.241 269 V C 0.296 176.434 176.094 0.073 0.000 1.083 269 V CA 0.304 62.656 62.300 0.087 0.000 1.103 269 V CB -0.007 31.848 31.823 0.054 0.000 0.800 269 V HN 0.831 nan 8.190 nan 0.000 0.476 270 D N 1.158 121.556 120.400 -0.003 0.000 2.352 270 D HA -0.026 4.614 4.640 0.000 0.000 0.245 270 D C 1.334 177.491 176.300 -0.238 0.000 1.224 270 D CA -0.599 53.337 54.000 -0.106 0.000 0.879 270 D CB 0.406 41.118 40.800 -0.146 0.000 1.057 270 D HN 0.470 nan 8.370 nan 0.000 0.491 271 W N 4.724 125.789 121.300 -0.392 0.000 2.364 271 W HA -0.161 4.500 4.660 0.000 0.000 0.281 271 W C 0.649 176.861 176.519 -0.511 0.000 1.219 271 W CA 0.307 57.072 57.345 -0.966 0.000 1.220 271 W CB -0.542 28.245 29.460 -1.122 0.000 1.127 271 W HN 0.335 nan 8.180 nan 0.000 0.556 272 K N 0.399 120.095 120.400 -1.174 0.000 2.283 272 K HA -0.143 4.177 4.320 0.000 0.000 0.202 272 K C 2.099 178.477 176.600 -0.369 0.000 1.048 272 K CA 1.175 56.891 56.287 -0.950 0.000 0.948 272 K CB -0.135 31.797 32.500 -0.947 0.000 0.742 272 K HN 0.076 nan 8.250 nan 0.000 0.458 273 Q N 0.450 120.076 119.800 -0.291 0.000 2.311 273 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 273 Q C 1.914 177.827 176.000 -0.146 0.000 0.954 273 Q CA 0.855 56.562 55.803 -0.160 0.000 0.885 273 Q CB -0.014 28.650 28.738 -0.123 0.000 0.963 273 Q HN 0.118 nan 8.270 nan 0.000 0.471 274 R N 0.088 120.473 120.500 -0.192 0.000 2.073 274 R HA -0.081 4.259 4.340 0.000 0.000 0.234 274 R C 0.683 176.663 176.300 -0.534 0.000 1.134 274 R CA 1.411 57.295 56.100 -0.360 0.000 0.952 274 R CB -0.199 29.896 30.300 -0.342 0.000 0.850 274 R HN 0.151 nan 8.270 nan 0.000 0.433 275 F N -1.072 118.876 119.950 -0.003 0.000 2.735 275 F HA 0.297 4.824 4.527 0.000 0.000 0.308 275 F C 1.152 176.805 175.800 -0.246 0.000 1.112 275 F CA -0.879 57.069 58.000 -0.087 0.000 1.235 275 F CB -0.234 38.713 39.000 -0.088 0.000 1.027 275 F HN -0.063 nan 8.300 nan 0.000 0.528 276 I N 0.642 121.198 120.570 -0.024 0.000 2.248 276 I HA -0.326 3.844 4.170 0.000 0.000 0.248 276 I C 1.949 178.098 176.117 0.054 0.000 1.107 276 I CA 1.992 63.315 61.300 0.038 0.000 1.373 276 I CB -0.062 37.974 38.000 0.061 0.000 1.055 276 I HN 0.007 nan 8.210 nan 0.000 0.418 277 D N 0.852 121.280 120.400 0.047 0.000 2.144 277 D HA -0.147 4.493 4.640 0.000 0.000 0.199 277 D C 2.254 178.596 176.300 0.069 0.000 0.984 277 D CA 1.467 55.511 54.000 0.073 0.000 0.834 277 D CB -0.344 40.502 40.800 0.076 0.000 0.955 277 D HN 0.533 nan 8.370 nan 0.000 0.465 278 A N 0.137 122.976 122.820 0.031 0.000 2.019 278 A HA -0.201 4.119 4.320 0.000 0.000 0.219 278 A C 1.813 179.370 177.584 -0.045 0.000 1.164 278 A CA 0.918 52.967 52.037 0.021 0.000 0.644 278 A CB -0.822 18.199 19.000 0.035 0.000 0.805 278 A HN 0.187 nan 8.150 nan 0.000 0.449 279 Y N 0.836 121.184 120.300 0.080 0.000 2.128 279 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 279 Y C 2.304 178.185 175.900 -0.032 0.000 1.154 279 Y CA 1.182 59.282 58.100 -0.001 0.000 1.149 279 Y CB -0.720 37.831 38.460 0.152 0.000 0.976 279 Y HN 0.331 nan 8.280 nan 0.000 0.505 280 D N 0.028 120.558 120.400 0.217 0.000 2.092 280 D HA -0.177 4.463 4.640 0.000 0.000 0.193 280 D C 2.318 178.666 176.300 0.080 0.000 0.994 280 D CA 1.650 55.743 54.000 0.156 0.000 0.828 280 D CB -0.439 40.433 40.800 0.120 0.000 0.963 280 D HN 0.322 nan 8.370 nan 0.000 0.450 281 I N 1.437 122.025 120.570 0.030 0.000 2.226 281 I HA -0.253 3.917 4.170 0.000 0.000 0.245 281 I C 2.640 178.589 176.117 -0.280 0.000 1.100 281 I CA 1.194 62.484 61.300 -0.017 0.000 1.374 281 I CB -0.486 37.564 38.000 0.083 0.000 1.057 281 I HN 0.113 nan 8.210 nan 0.000 0.413 282 E N 1.336 121.210 120.200 -0.543 0.000 2.077 282 E HA -0.244 4.106 4.350 0.000 0.000 0.193 282 E C 2.173 178.521 176.600 -0.419 0.000 0.989 282 E CA 1.457 57.204 56.400 -1.087 0.000 0.800 282 E CB -0.555 28.704 29.700 -0.736 0.000 0.746 282 E HN 0.308 nan 8.360 nan 0.000 0.452 283 F N 1.350 121.174 119.950 -0.210 0.000 2.171 283 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 283 F C 2.633 178.540 175.800 0.178 0.000 1.090 283 F CA 1.417 59.377 58.000 -0.065 0.000 1.293 283 F CB -0.634 38.265 39.000 -0.168 0.000 1.013 283 F HN 0.105 nan 8.300 nan 0.000 0.486 284 Q N 0.337 120.282 119.800 0.243 0.000 2.119 284 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 284 Q C 1.782 177.892 176.000 0.182 0.000 0.972 284 Q CA 1.748 57.667 55.803 0.195 0.000 0.847 284 Q CB -0.426 28.377 28.738 0.108 0.000 0.903 284 Q HN 0.380 nan 8.270 nan 0.000 0.433 285 D N -1.091 119.382 120.400 0.121 0.000 2.078 285 D HA -0.187 4.453 4.640 0.000 0.000 0.193 285 D C 1.530 177.948 176.300 0.197 0.000 0.990 285 D CA 1.247 55.341 54.000 0.156 0.000 0.827 285 D CB -0.372 40.540 40.800 0.187 0.000 0.975 285 D HN 0.290 nan 8.370 nan 0.000 0.451 286 F N 0.056 120.041 119.950 0.059 0.000 2.043 286 F HA -0.227 4.300 4.527 0.000 0.000 0.297 286 F C 1.998 177.744 175.800 -0.090 0.000 1.118 286 F CA 1.750 59.759 58.000 0.015 0.000 1.202 286 F CB -0.725 38.317 39.000 0.070 0.000 0.965 286 F HN -0.007 nan 8.300 nan 0.000 0.482 287 F N 0.665 120.665 119.950 0.084 0.000 2.293 287 F HA -0.149 4.378 4.527 0.000 0.000 0.300 287 F C 2.277 178.010 175.800 -0.112 0.000 1.086 287 F CA 1.421 59.363 58.000 -0.096 0.000 1.375 287 F CB -0.769 38.235 39.000 0.007 0.000 1.045 287 F HN 0.001 nan 8.300 nan 0.000 0.516 288 D N -0.066 120.406 120.400 0.119 0.000 2.117 288 D HA -0.117 4.523 4.640 0.000 0.000 0.197 288 D C 2.347 178.638 176.300 -0.015 0.000 0.987 288 D CA 1.070 55.104 54.000 0.057 0.000 0.829 288 D CB -0.279 40.566 40.800 0.075 0.000 0.961 288 D HN 0.213 nan 8.370 nan 0.000 0.460 289 R N -0.168 120.300 120.500 -0.053 0.000 2.081 289 R HA -0.090 4.250 4.340 0.000 0.000 0.235 289 R C 2.202 178.387 176.300 -0.193 0.000 1.131 289 R CA 0.536 56.578 56.100 -0.096 0.000 0.960 289 R CB -0.328 29.924 30.300 -0.079 0.000 0.856 289 R HN 0.143 nan 8.270 nan 0.000 0.436 290 L N 1.176 122.193 121.223 -0.343 0.000 1.976 290 L HA -0.167 4.173 4.340 0.000 0.000 0.209 290 L C 1.682 178.402 176.870 -0.250 0.000 1.071 290 L CA 1.825 56.392 54.840 -0.456 0.000 0.746 290 L CB -0.911 40.712 42.059 -0.727 0.000 0.890 290 L HN 0.177 nan 8.230 nan 0.000 0.432 291 N N -0.751 117.868 118.700 -0.135 0.000 2.137 291 N HA -0.230 4.510 4.740 0.000 0.000 0.190 291 N C 1.632 177.107 175.510 -0.058 0.000 1.017 291 N CA 1.159 54.172 53.050 -0.062 0.000 0.859 291 N CB -0.262 38.219 38.487 -0.011 0.000 1.002 291 N HN 0.411 nan 8.380 nan 0.000 0.428 292 A N 0.258 123.042 122.820 -0.060 0.000 2.216 292 A HA 0.214 4.534 4.320 0.000 0.000 0.214 292 A C 1.719 179.273 177.584 -0.051 0.000 1.160 292 A CA 1.003 53.014 52.037 -0.043 0.000 0.725 292 A CB -0.572 18.410 19.000 -0.031 0.000 0.784 292 A HN 0.402 nan 8.150 nan 0.000 0.472 293 G N -1.713 107.039 108.800 -0.080 0.000 2.143 293 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 293 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 293 G C 0.053 174.920 174.900 -0.055 0.000 0.981 293 G CA 0.421 45.482 45.100 -0.065 0.000 0.665 293 G HN 0.469 nan 8.290 nan 0.000 0.528 294 L N 1.246 122.424 121.223 -0.076 0.000 2.399 294 L HA 0.563 4.903 4.340 0.000 0.000 0.265 294 L C -1.330 175.499 176.870 -0.068 0.000 1.089 294 L CA -2.400 52.408 54.840 -0.053 0.000 0.802 294 L CB 1.079 43.115 42.059 -0.039 0.000 1.180 294 L HN -0.048 nan 8.230 nan 0.000 0.454 295 P HA 0.272 nan 4.420 nan 0.000 0.276 295 P C -2.685 174.623 177.300 0.013 0.000 1.252 295 P CA -1.783 61.340 63.100 0.038 0.000 0.802 295 P CB -0.260 31.465 31.700 0.041 0.000 1.035 296 P HA 0.089 nan 4.420 nan 0.000 0.267 296 P C -0.072 177.327 177.300 0.166 0.000 1.200 296 P CA 0.351 63.534 63.100 0.139 0.000 0.772 296 P CB 0.094 31.994 31.700 0.333 0.000 0.855 297 A N 1.981 124.921 122.820 0.200 0.000 2.609 297 A HA 0.505 4.825 4.320 0.000 0.000 0.286 297 A C 0.900 178.604 177.584 0.200 0.000 1.138 297 A CA 0.194 52.337 52.037 0.177 0.000 0.960 297 A CB -0.296 18.792 19.000 0.146 0.000 1.208 297 A HN 0.580 nan 8.150 nan 0.000 0.541 298 G N 0.165 109.116 108.800 0.252 0.000 2.543 298 G HA2 0.523 4.483 3.960 0.000 0.000 0.267 298 G HA3 0.523 4.483 3.960 0.000 0.000 0.267 298 G C -2.837 172.135 174.900 0.120 0.000 1.406 298 G CA -1.751 43.475 45.100 0.210 0.000 1.048 298 G HN 0.106 nan 8.290 nan 0.000 0.548 299 P HA 0.138 nan 4.420 nan 0.000 0.264 299 P C 0.341 177.712 177.300 0.119 0.000 1.183 299 P CA 0.233 63.396 63.100 0.105 0.000 0.763 299 P CB 0.581 32.383 31.700 0.169 0.000 0.807 300 T N -1.187 113.481 114.554 0.190 0.000 2.936 300 T HA 0.256 4.606 4.350 0.000 0.000 0.282 300 T C 1.300 176.091 174.700 0.151 0.000 1.003 300 T CA -0.520 61.724 62.100 0.240 0.000 1.005 300 T CB 0.657 69.774 68.868 0.415 0.000 1.097 300 T HN 0.113 nan 8.240 nan 0.000 0.532 301 S N -0.219 115.580 115.700 0.165 0.000 2.402 301 S HA -0.112 4.358 4.470 0.000 0.000 0.233 301 S C 1.393 175.941 174.600 -0.088 0.000 1.030 301 S CA 1.168 59.392 58.200 0.040 0.000 1.003 301 S CB -0.606 62.660 63.200 0.111 0.000 0.813 301 S HN 0.785 nan 8.310 nan 0.000 0.477 302 W N 2.493 123.475 121.300 -0.530 0.000 2.388 302 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 302 W C 1.049 177.519 176.519 -0.082 0.000 1.212 302 W CA 1.066 58.129 57.345 -0.469 0.000 1.271 302 W CB -0.228 28.810 29.460 -0.704 0.000 1.126 302 W HN 0.288 nan 8.180 nan 0.000 0.535 303 D N -0.025 120.390 120.400 0.024 0.000 2.144 303 D HA -0.122 4.518 4.640 0.000 0.000 0.199 303 D C 2.275 178.558 176.300 -0.028 0.000 0.984 303 D CA 1.818 55.817 54.000 -0.001 0.000 0.834 303 D CB -0.795 40.115 40.800 0.183 0.000 0.955 303 D HN 0.286 nan 8.370 nan 0.000 0.465 304 G N -0.409 108.422 108.800 0.052 0.000 2.448 304 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 304 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 304 G C 1.520 176.400 174.900 -0.035 0.000 1.135 304 G CA 0.224 45.378 45.100 0.090 0.000 0.784 304 G HN 0.301 nan 8.290 nan 0.000 0.543 305 Y N 1.101 121.242 120.300 -0.265 0.000 2.163 305 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 305 Y C 2.555 178.190 175.900 -0.441 0.000 1.136 305 Y CA 1.250 59.132 58.100 -0.363 0.000 1.147 305 Y CB -0.187 37.973 38.460 -0.499 0.000 0.987 305 Y HN 0.079 nan 8.280 nan 0.000 0.509 306 L N 0.128 120.976 121.223 -0.626 0.000 2.043 306 L HA -0.288 4.052 4.340 0.000 0.000 0.212 306 L C 2.819 179.445 176.870 -0.407 0.000 1.075 306 L CA 1.313 55.783 54.840 -0.616 0.000 0.752 306 L CB -1.061 40.615 42.059 -0.639 0.000 0.891 306 L HN 0.394 nan 8.230 nan 0.000 0.432 307 A N -0.019 122.631 122.820 -0.284 0.000 1.877 307 A HA -0.177 4.143 4.320 0.000 0.000 0.216 307 A C 2.572 180.076 177.584 -0.132 0.000 1.186 307 A CA 1.797 53.743 52.037 -0.153 0.000 0.620 307 A CB -0.837 18.173 19.000 0.016 0.000 0.822 307 A HN 0.398 nan 8.150 nan 0.000 0.443 308 A N -0.461 122.263 122.820 -0.161 0.000 1.873 308 A HA -0.104 4.216 4.320 0.000 0.000 0.218 308 A C 2.255 179.711 177.584 -0.213 0.000 1.193 308 A CA 2.164 54.105 52.037 -0.159 0.000 0.629 308 A CB -1.206 17.683 19.000 -0.185 0.000 0.826 308 A HN 0.486 nan 8.150 nan 0.000 0.447 309 V N -0.180 119.494 119.914 -0.401 0.000 2.332 309 V HA -0.251 3.869 4.120 0.000 0.000 0.248 309 V C 2.753 178.718 176.094 -0.216 0.000 1.055 309 V CA 2.534 64.615 62.300 -0.365 0.000 1.038 309 V CB -1.362 30.132 31.823 -0.547 0.000 0.651 309 V HN 0.655 nan 8.190 nan 0.000 0.450 310 T N 0.386 114.819 114.554 -0.202 0.000 2.737 310 T HA -0.109 4.241 4.350 0.000 0.000 0.265 310 T C 2.097 176.692 174.700 -0.176 0.000 1.038 310 T CA 1.505 63.501 62.100 -0.174 0.000 1.144 310 T CB -0.473 68.288 68.868 -0.179 0.000 0.866 310 T HN 0.561 nan 8.240 nan 0.000 0.434 311 A N 1.631 124.373 122.820 -0.130 0.000 1.940 311 A HA -0.181 4.139 4.320 0.000 0.000 0.219 311 A C 2.069 179.587 177.584 -0.109 0.000 1.176 311 A CA 2.079 54.051 52.037 -0.107 0.000 0.631 311 A CB -0.895 18.140 19.000 0.058 0.000 0.814 311 A HN 0.446 nan 8.150 nan 0.000 0.446 312 D N -0.399 119.989 120.400 -0.019 0.000 2.104 312 D HA -0.044 4.596 4.640 0.000 0.000 0.194 312 D C 2.208 178.463 176.300 -0.075 0.000 0.994 312 D CA 1.673 55.668 54.000 -0.007 0.000 0.830 312 D CB -0.179 40.613 40.800 -0.015 0.000 0.959 312 D HN 0.398 nan 8.370 nan 0.000 0.452 313 A N -0.420 122.340 122.820 -0.099 0.000 1.972 313 A HA -0.197 4.123 4.320 0.000 0.000 0.219 313 A C 2.421 179.928 177.584 -0.128 0.000 1.169 313 A CA 1.322 53.298 52.037 -0.102 0.000 0.635 313 A CB -0.918 18.021 19.000 -0.102 0.000 0.810 313 A HN 0.431 nan 8.150 nan 0.000 0.446 314 C N -1.506 117.693 119.300 -0.168 0.000 2.453 314 C HA -0.053 4.407 4.460 0.000 0.000 0.277 314 C C 2.737 177.612 174.990 -0.192 0.000 1.262 314 C CA 1.050 59.950 59.018 -0.196 0.000 1.718 314 C CB -1.188 26.411 27.740 -0.235 0.000 2.031 314 C HN 0.465 nan 8.230 nan 0.000 0.480 315 V N 1.106 120.885 119.914 -0.226 0.000 2.343 315 V HA -0.229 3.891 4.120 0.000 0.000 0.247 315 V C 2.513 178.545 176.094 -0.103 0.000 1.051 315 V CA 2.098 64.271 62.300 -0.212 0.000 1.036 315 V CB -0.676 30.959 31.823 -0.313 0.000 0.654 315 V HN 0.576 nan 8.190 nan 0.000 0.451 316 K N -0.143 120.207 120.400 -0.083 0.000 2.063 316 K HA -0.220 4.100 4.320 0.000 0.000 0.208 316 K C 2.483 179.051 176.600 -0.053 0.000 1.048 316 K CA 1.831 58.086 56.287 -0.054 0.000 0.928 316 K CB -0.309 32.161 32.500 -0.050 0.000 0.713 316 K HN 0.396 nan 8.250 nan 0.000 0.442 317 S N 0.448 116.101 115.700 -0.077 0.000 2.368 317 S HA -0.177 4.293 4.470 0.000 0.000 0.225 317 S C 1.895 176.474 174.600 -0.036 0.000 1.030 317 S CA 1.316 59.467 58.200 -0.082 0.000 0.999 317 S CB -0.167 62.956 63.200 -0.129 0.000 0.844 317 S HN 0.390 nan 8.310 nan 0.000 0.459 318 Q N 0.169 119.959 119.800 -0.017 0.000 2.133 318 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 318 Q C 2.138 178.240 176.000 0.170 0.000 0.991 318 Q CA 2.153 58.058 55.803 0.169 0.000 0.867 318 Q CB -0.201 28.629 28.738 0.153 0.000 0.911 318 Q HN 0.686 nan 8.270 nan 0.000 0.417 319 E N -0.780 119.449 120.200 0.049 0.000 2.076 319 E HA -0.113 4.237 4.350 0.000 0.000 0.190 319 E C 2.062 178.665 176.600 0.005 0.000 0.979 319 E CA 1.569 57.977 56.400 0.014 0.000 0.807 319 E CB 0.091 29.786 29.700 -0.008 0.000 0.761 319 E HN 0.465 nan 8.360 nan 0.000 0.454 320 T N -3.101 111.452 114.554 -0.002 0.000 3.035 320 T HA 0.177 4.527 4.350 0.000 0.000 0.259 320 T C 1.693 176.385 174.700 -0.013 0.000 1.078 320 T CA 0.505 62.596 62.100 -0.014 0.000 1.132 320 T CB 0.367 69.219 68.868 -0.026 0.000 0.900 320 T HN 0.283 nan 8.240 nan 0.000 0.480 321 G N 1.698 110.497 108.800 -0.001 0.000 2.148 321 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 321 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 321 G C -0.169 174.684 174.900 -0.079 0.000 0.981 321 G CA 0.024 45.114 45.100 -0.017 0.000 0.670 321 G HN 0.650 nan 8.290 nan 0.000 0.528 322 N N -0.162 118.489 118.700 -0.082 0.000 2.362 322 N HA 0.527 5.267 4.740 0.000 0.000 0.299 322 N C -0.037 175.404 175.510 -0.115 0.000 1.170 322 N CA -0.273 52.720 53.050 -0.095 0.000 0.825 322 N CB 1.030 39.481 38.487 -0.061 0.000 1.299 322 N HN 0.044 nan 8.380 nan 0.000 0.502 323 T N 1.635 116.123 114.554 -0.110 0.000 2.908 323 T HA 0.059 4.409 4.350 0.000 0.000 0.301 323 T C 0.093 174.754 174.700 -0.066 0.000 1.019 323 T CA 0.261 62.308 62.100 -0.089 0.000 1.152 323 T CB 0.219 69.049 68.868 -0.062 0.000 0.966 323 T HN 0.189 nan 8.240 nan 0.000 0.540 324 E N 2.374 122.534 120.200 -0.067 0.000 2.207 324 E HA 0.376 4.726 4.350 0.000 0.000 0.270 324 E C -0.008 176.568 176.600 -0.041 0.000 0.927 324 E CA -0.861 55.506 56.400 -0.054 0.000 0.799 324 E CB 1.549 31.211 29.700 -0.064 0.000 1.172 324 E HN 0.360 nan 8.360 nan 0.000 0.404 325 I N 1.711 122.265 120.570 -0.027 0.000 2.519 325 I HA 0.138 4.308 4.170 0.000 0.000 0.287 325 I C 0.358 176.465 176.117 -0.016 0.000 1.047 325 I CA -0.694 60.598 61.300 -0.012 0.000 1.381 325 I CB 0.693 38.691 38.000 -0.003 0.000 1.417 325 I HN 0.123 nan 8.210 nan 0.000 0.540 326 V N 6.280 126.193 119.914 -0.002 0.000 2.364 326 V HA 0.260 4.380 4.120 0.000 0.000 0.272 326 V C 0.291 176.390 176.094 0.009 0.000 1.036 326 V CA -0.660 61.635 62.300 -0.007 0.000 0.880 326 V CB 0.779 32.614 31.823 0.021 0.000 0.991 326 V HN 0.640 nan 8.190 nan 0.000 0.460 327 E N 5.880 126.079 120.200 -0.002 0.000 2.129 327 E HA 0.598 4.948 4.350 0.000 0.000 0.268 327 E C -1.222 175.404 176.600 0.043 0.000 0.900 327 E CA -0.471 55.944 56.400 0.026 0.000 0.755 327 E CB 2.349 32.064 29.700 0.024 0.000 1.117 327 E HN 0.514 nan 8.360 nan 0.000 0.410 328 L N 3.947 125.223 121.223 0.087 0.000 2.381 328 L HA 0.522 4.862 4.340 0.000 0.000 0.268 328 L C -1.854 175.147 176.870 0.219 0.000 0.997 328 L CA -1.810 53.128 54.840 0.163 0.000 0.818 328 L CB 1.458 43.616 42.059 0.166 0.000 1.310 328 L HN 0.420 nan 8.230 nan 0.000 0.416 329 P HA 0.293 nan 4.420 nan 0.000 0.279 329 P C -0.751 176.717 177.300 0.280 0.000 1.282 329 P CA -0.584 62.669 63.100 0.254 0.000 0.788 329 P CB 0.581 32.428 31.700 0.245 0.000 1.139 330 S N -0.427 115.362 115.700 0.149 0.000 2.560 330 S HA 0.068 4.538 4.470 0.000 0.000 0.284 330 S C 0.393 174.962 174.600 -0.052 0.000 1.327 330 S CA -0.439 57.804 58.200 0.071 0.000 1.055 330 S CB 0.145 63.355 63.200 0.017 0.000 0.868 330 S HN 0.388 nan 8.310 nan 0.000 0.506 331 K N 2.983 123.287 120.400 -0.158 0.000 2.383 331 K HA 0.157 4.477 4.320 0.000 0.000 0.286 331 K C -2.585 173.728 176.600 -0.478 0.000 1.051 331 K CA -1.620 54.270 56.287 -0.662 0.000 0.974 331 K CB 0.081 32.321 32.500 -0.434 0.000 0.968 331 K HN 0.238 nan 8.250 nan 0.000 0.475 332 P HA 0.026 nan 4.420 nan 0.000 0.271 332 P C -0.321 176.913 177.300 -0.110 0.000 1.216 332 P CA -0.240 62.744 63.100 -0.193 0.000 0.776 332 P CB 0.656 32.321 31.700 -0.057 0.000 0.881 333 D N 1.453 121.817 120.400 -0.061 0.000 2.221 333 D HA -0.181 4.459 4.640 0.000 0.000 0.204 333 D C 1.521 177.784 176.300 -0.061 0.000 0.982 333 D CA 1.083 55.050 54.000 -0.054 0.000 0.857 333 D CB -0.490 40.285 40.800 -0.042 0.000 0.934 333 D HN 0.380 nan 8.370 nan 0.000 0.475 334 F N 0.598 120.418 119.950 -0.216 0.000 2.141 334 F HA -0.313 4.214 4.527 0.000 0.000 0.300 334 F C 1.580 177.079 175.800 -0.501 0.000 1.079 334 F CA 1.586 59.360 58.000 -0.376 0.000 1.264 334 F CB -0.244 38.453 39.000 -0.503 0.000 1.011 334 F HN 0.011 nan 8.300 nan 0.000 0.487 335 Y N -0.472 119.853 120.300 0.043 0.000 2.457 335 Y HA 0.189 4.739 4.550 0.000 0.000 0.263 335 Y C 1.051 176.924 175.900 -0.044 0.000 1.164 335 Y CA -0.378 57.728 58.100 0.011 0.000 1.274 335 Y CB -0.207 38.247 38.460 -0.009 0.000 1.097 335 Y HN -0.170 nan 8.280 nan 0.000 0.523 336 K N 0.000 120.397 120.400 -0.005 0.000 2.780 336 K HA 0.000 4.320 4.320 0.000 0.000 0.191 336 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 336 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543