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 2f8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTQAPTFTQ PLQSVVVLEG STATFEAHIS GFPVPEVSWF RDGQVISTST DATA SEQUENCE LPGVQISFSD GRAKLTIPAV TKANSGRYSL KATNGSGQAT STAELLVKAE DATA SEQUENCE TAPPNFVQRL QSMTVRQGSQ VRLQVRVTGI PTPVVKFYRD GAEIQSSLDF DATA SEQUENCE QISQEGDLYS LLIAEAYPED SGTYSVNATN SVGRATSTAE LLVQGET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.092 176.300 -0.347 0.000 1.140 1 M CA 0.000 55.008 55.300 -0.487 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 2 T N -0.830 113.471 114.554 -0.422 0.000 3.089 2 T HA 0.272 4.622 4.350 -0.001 0.000 0.340 2 T C -0.329 174.302 174.700 -0.115 0.000 1.008 2 T CA -0.379 61.603 62.100 -0.196 0.000 1.096 2 T CB 1.286 70.069 68.868 -0.142 0.000 1.024 2 T HN 0.072 nan 8.240 nan 0.000 0.477 3 T N 3.300 117.844 114.554 -0.017 0.000 2.708 3 T HA 0.081 4.431 4.350 -0.001 0.000 0.271 3 T C -0.113 174.633 174.700 0.076 0.000 0.985 3 T CA 0.339 62.500 62.100 0.102 0.000 1.229 3 T CB -0.235 68.692 68.868 0.097 0.000 0.934 3 T HN 0.820 nan 8.240 nan 0.000 0.522 4 Q N 4.423 124.290 119.800 0.112 0.000 2.292 4 Q HA 0.638 4.978 4.340 -0.001 0.000 0.270 4 Q C -0.499 175.549 176.000 0.080 0.000 1.024 4 Q CA -1.011 54.838 55.803 0.077 0.000 0.768 4 Q CB 1.626 30.403 28.738 0.065 0.000 1.250 4 Q HN 0.778 nan 8.270 nan 0.000 0.447 5 A N 5.116 127.969 122.820 0.054 0.000 2.507 5 A HA 0.372 4.692 4.320 -0.001 0.000 0.235 5 A C -2.159 175.447 177.584 0.037 0.000 1.070 5 A CA -0.823 51.239 52.037 0.042 0.000 0.768 5 A CB -0.323 18.697 19.000 0.033 0.000 1.011 5 A HN 0.686 nan 8.150 nan 0.000 0.502 6 P HA 0.232 nan 4.420 nan 0.000 0.271 6 P C -0.413 176.886 177.300 -0.001 0.000 1.216 6 P CA 0.315 63.408 63.100 -0.012 0.000 0.771 6 P CB 1.053 32.727 31.700 -0.043 0.000 0.864 7 T N 2.670 117.212 114.554 -0.020 0.000 2.993 7 T HA 0.458 4.808 4.350 -0.001 0.000 0.312 7 T C -1.156 173.556 174.700 0.020 0.000 1.115 7 T CA -0.566 61.565 62.100 0.052 0.000 1.027 7 T CB 0.218 69.129 68.868 0.072 0.000 1.116 7 T HN -0.017 nan 8.240 nan 0.000 0.464 8 F N 3.776 123.738 119.950 0.021 0.000 2.466 8 F HA 0.239 4.765 4.527 -0.000 0.000 0.363 8 F C 2.260 178.087 175.800 0.046 0.000 1.109 8 F CA 0.132 58.151 58.000 0.033 0.000 1.161 8 F CB 1.217 40.225 39.000 0.014 0.000 1.117 8 F HN 0.777 nan 8.300 nan 0.000 0.539 9 T N 1.568 116.222 114.554 0.167 0.000 2.915 9 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 9 T C 0.555 175.338 174.700 0.138 0.000 1.071 9 T CA 1.206 63.389 62.100 0.139 0.000 1.132 9 T CB -0.130 68.810 68.868 0.120 0.000 0.878 9 T HN 0.620 nan 8.240 nan 0.000 0.479 10 Q N 0.876 120.795 119.800 0.199 0.000 2.406 10 Q HA 0.434 4.773 4.340 -0.001 0.000 0.244 10 Q C -3.081 173.057 176.000 0.231 0.000 0.884 10 Q CA -1.867 54.021 55.803 0.142 0.000 0.813 10 Q CB 2.058 30.804 28.738 0.013 0.000 1.368 10 Q HN 0.138 nan 8.270 nan 0.000 0.439 11 P HA -0.001 nan 4.420 nan 0.000 0.272 11 P C -0.367 176.987 177.300 0.089 0.000 1.248 11 P CA -0.187 62.929 63.100 0.026 0.000 0.799 11 P CB 0.609 32.245 31.700 -0.106 0.000 0.997 12 L N 0.438 121.681 121.223 0.033 0.000 2.473 12 L HA 0.117 4.457 4.340 -0.001 0.000 0.268 12 L C 0.798 177.754 176.870 0.143 0.000 1.215 12 L CA 0.333 55.265 54.840 0.155 0.000 0.823 12 L CB -0.083 42.043 42.059 0.111 0.000 1.099 12 L HN 0.356 nan 8.230 nan 0.000 0.483 13 Q N 1.097 121.037 119.800 0.232 0.000 2.304 13 Q HA 0.325 4.665 4.340 -0.001 0.000 0.270 13 Q C -1.012 175.125 176.000 0.229 0.000 1.035 13 Q CA -0.608 55.295 55.803 0.168 0.000 0.781 13 Q CB 2.313 31.118 28.738 0.111 0.000 1.261 13 Q HN 0.577 nan 8.270 nan 0.000 0.444 14 S N 1.211 117.022 115.700 0.184 0.000 2.573 14 S HA 0.320 4.790 4.470 -0.001 0.000 0.277 14 S C 0.076 174.732 174.600 0.093 0.000 1.346 14 S CA -0.525 57.799 58.200 0.207 0.000 1.034 14 S CB 0.619 63.902 63.200 0.139 0.000 0.879 14 S HN 0.477 nan 8.310 nan 0.000 0.528 15 V N -0.215 119.721 119.914 0.037 0.000 2.841 15 V HA 0.789 4.909 4.120 -0.001 0.000 0.310 15 V C -0.851 175.212 176.094 -0.052 0.000 1.090 15 V CA -0.951 61.306 62.300 -0.072 0.000 0.930 15 V CB 1.685 33.366 31.823 -0.237 0.000 1.014 15 V HN 0.525 nan 8.190 nan 0.000 0.425 16 V N 4.701 124.589 119.914 -0.044 0.000 2.398 16 V HA 0.853 4.973 4.120 -0.001 0.000 0.286 16 V C 0.247 176.312 176.094 -0.049 0.000 1.026 16 V CA -0.088 62.194 62.300 -0.030 0.000 0.868 16 V CB 1.076 32.892 31.823 -0.012 0.000 0.982 16 V HN 1.304 nan 8.190 nan 0.000 0.443 17 V N 2.336 122.220 119.914 -0.049 0.000 3.160 17 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 17 V C -0.678 175.396 176.094 -0.033 0.000 1.181 17 V CA -1.084 61.184 62.300 -0.053 0.000 1.047 17 V CB 2.316 34.089 31.823 -0.082 0.000 1.068 17 V HN 0.730 nan 8.190 nan 0.000 0.441 18 L N 1.969 123.173 121.223 -0.032 0.000 2.278 18 L HA 0.427 4.767 4.340 -0.001 0.000 0.287 18 L C 0.782 177.640 176.870 -0.020 0.000 1.072 18 L CA -0.081 54.746 54.840 -0.021 0.000 0.819 18 L CB 0.976 43.023 42.059 -0.020 0.000 1.176 18 L HN 1.126 nan 8.230 nan 0.000 0.435 19 E N 4.033 124.226 120.200 -0.012 0.000 2.829 19 E HA -0.052 4.297 4.350 -0.001 0.000 0.264 19 E C 1.012 177.605 176.600 -0.011 0.000 0.922 19 E CA 1.189 57.584 56.400 -0.008 0.000 0.960 19 E CB 0.258 29.957 29.700 -0.001 0.000 0.918 19 E HN 0.911 nan 8.360 nan 0.000 0.497 20 G N 2.861 111.654 108.800 -0.013 0.000 2.234 20 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.235 20 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.235 20 G C 0.219 175.107 174.900 -0.021 0.000 0.997 20 G CA 0.345 45.437 45.100 -0.014 0.000 0.623 20 G HN 0.997 nan 8.290 nan 0.000 0.514 21 S N -0.791 114.892 115.700 -0.027 0.000 2.745 21 S HA 0.769 5.239 4.470 -0.001 0.000 0.292 21 S C 0.075 174.646 174.600 -0.049 0.000 1.127 21 S CA 0.410 58.589 58.200 -0.036 0.000 1.007 21 S CB 1.920 65.098 63.200 -0.037 0.000 1.165 21 S HN 0.751 nan 8.310 nan 0.000 0.544 22 T N 0.364 114.884 114.554 -0.057 0.000 2.889 22 T HA 0.627 4.976 4.350 -0.001 0.000 0.291 22 T C -0.360 174.275 174.700 -0.108 0.000 0.995 22 T CA -0.161 61.895 62.100 -0.073 0.000 1.092 22 T CB 0.245 69.076 68.868 -0.063 0.000 0.954 22 T HN 1.002 nan 8.240 nan 0.000 0.506 23 A N 3.066 125.798 122.820 -0.147 0.000 2.401 23 A HA 0.754 5.074 4.320 -0.001 0.000 0.310 23 A C -0.386 177.032 177.584 -0.278 0.000 1.075 23 A CA -0.621 51.272 52.037 -0.240 0.000 0.746 23 A CB 1.838 20.657 19.000 -0.302 0.000 1.277 23 A HN 0.735 nan 8.150 nan 0.000 0.425 24 T N 1.694 116.036 114.554 -0.352 0.000 3.011 24 T HA 0.528 4.878 4.350 -0.001 0.000 0.303 24 T C -1.228 173.267 174.700 -0.341 0.000 0.997 24 T CA 0.014 61.956 62.100 -0.262 0.000 1.007 24 T CB 0.246 69.042 68.868 -0.120 0.000 1.017 24 T HN 0.369 nan 8.240 nan 0.000 0.443 25 F N 2.311 122.251 119.950 -0.016 0.000 2.404 25 F HA 0.574 5.101 4.527 -0.001 0.000 0.339 25 F C 0.775 176.709 175.800 0.223 0.000 1.105 25 F CA -0.682 57.391 58.000 0.123 0.000 1.087 25 F CB 1.293 40.439 39.000 0.243 0.000 1.143 25 F HN 0.465 nan 8.300 nan 0.000 0.491 26 E N 2.218 122.660 120.200 0.403 0.000 2.317 26 E HA 0.830 5.180 4.350 -0.001 0.000 0.270 26 E C -1.834 175.001 176.600 0.391 0.000 0.885 26 E CA -0.938 55.688 56.400 0.376 0.000 0.760 26 E CB 2.117 31.978 29.700 0.269 0.000 1.227 26 E HN 0.728 nan 8.360 nan 0.000 0.434 27 A N 2.884 125.957 122.820 0.422 0.000 2.594 27 A HA 0.615 4.935 4.320 -0.001 0.000 0.295 27 A C -1.866 175.997 177.584 0.465 0.000 1.071 27 A CA -0.717 51.573 52.037 0.422 0.000 0.685 27 A CB 1.284 20.529 19.000 0.410 0.000 1.285 27 A HN 0.704 nan 8.150 nan 0.000 0.405 28 H N -0.106 119.048 119.070 0.140 0.000 2.524 28 H HA 0.796 5.352 4.556 -0.000 0.000 0.353 28 H C -0.714 174.602 175.328 -0.019 0.000 1.136 28 H CA -0.504 55.589 56.048 0.075 0.000 1.193 28 H CB 1.350 31.160 29.762 0.080 0.000 1.558 28 H HN 0.576 nan 8.280 nan 0.000 0.515 29 I N 0.968 121.554 120.570 0.027 0.000 2.828 29 I HA 0.451 4.621 4.170 -0.001 0.000 0.302 29 I C -0.408 175.695 176.117 -0.023 0.000 1.101 29 I CA -0.457 60.776 61.300 -0.113 0.000 1.031 29 I CB 2.228 40.091 38.000 -0.229 0.000 1.231 29 I HN 0.508 nan 8.210 nan 0.000 0.427 30 S N 1.390 117.067 115.700 -0.038 0.000 2.704 30 S HA 1.006 5.475 4.470 -0.001 0.000 0.296 30 S C -0.416 174.197 174.600 0.022 0.000 1.138 30 S CA -0.690 57.522 58.200 0.019 0.000 0.875 30 S CB 2.260 65.482 63.200 0.038 0.000 1.151 30 S HN 1.164 nan 8.310 nan 0.000 0.500 31 G N -0.167 108.675 108.800 0.071 0.000 2.347 31 G HA2 0.394 4.354 3.960 -0.001 0.000 0.321 31 G HA3 0.394 4.354 3.960 -0.001 0.000 0.321 31 G C -2.136 172.880 174.900 0.194 0.000 1.412 31 G CA -0.829 44.327 45.100 0.095 0.000 0.990 31 G HN 0.903 nan 8.290 nan 0.000 0.637 32 F N 0.663 120.615 119.950 0.004 0.000 2.656 32 F HA 0.547 5.074 4.527 -0.001 0.000 0.326 32 F C -2.542 173.262 175.800 0.006 0.000 1.109 32 F CA -1.047 56.955 58.000 0.005 0.000 1.086 32 F CB 2.296 41.297 39.000 0.002 0.000 1.324 32 F HN 0.487 nan 8.300 nan 0.000 0.511 33 P HA 0.102 nan 4.420 nan 0.000 0.269 33 P C -0.764 176.343 177.300 -0.322 0.000 1.217 33 P CA -0.175 62.531 63.100 -0.657 0.000 0.783 33 P CB 0.523 31.995 31.700 -0.380 0.000 0.898 34 V N 3.193 122.903 119.914 -0.341 0.000 2.644 34 V HA -0.015 4.104 4.120 -0.001 0.000 0.305 34 V C -1.772 174.318 176.094 -0.007 0.000 1.053 34 V CA -0.705 61.532 62.300 -0.105 0.000 1.186 34 V CB -1.009 30.750 31.823 -0.108 0.000 0.895 34 V HN 0.598 nan 8.190 nan 0.000 0.490 35 P HA 0.144 nan 4.420 nan 0.000 0.269 35 P C -0.143 177.215 177.300 0.096 0.000 1.215 35 P CA -0.162 62.963 63.100 0.042 0.000 0.780 35 P CB 0.446 32.135 31.700 -0.018 0.000 0.898 36 E N 0.646 120.854 120.200 0.014 0.000 2.343 36 E HA 0.310 4.659 4.350 -0.001 0.000 0.269 36 E C -0.454 176.044 176.600 -0.169 0.000 1.047 36 E CA -0.432 55.968 56.400 -0.001 0.000 0.874 36 E CB 1.128 30.828 29.700 -0.001 0.000 1.033 36 E HN 0.117 nan 8.360 nan 0.000 0.409 37 V N 1.609 121.328 119.914 -0.325 0.000 2.735 37 V HA 0.477 4.597 4.120 -0.001 0.000 0.310 37 V C -0.551 175.368 176.094 -0.291 0.000 1.061 37 V CA -0.380 61.601 62.300 -0.532 0.000 0.913 37 V CB 2.108 33.152 31.823 -1.299 0.000 1.005 37 V HN 0.886 nan 8.190 nan 0.000 0.428 38 S N 2.970 118.506 115.700 -0.273 0.000 2.543 38 S HA 0.708 5.178 4.470 -0.001 0.000 0.274 38 S C -1.940 172.530 174.600 -0.216 0.000 1.149 38 S CA -0.881 57.233 58.200 -0.143 0.000 0.866 38 S CB 1.192 64.333 63.200 -0.098 0.000 1.111 38 S HN 0.508 nan 8.310 nan 0.000 0.457 39 W N 1.010 122.148 121.300 -0.270 0.000 2.639 39 W HA 0.824 5.483 4.660 -0.001 0.000 0.347 39 W C -1.099 175.110 176.519 -0.518 0.000 1.067 39 W CA -0.760 56.477 57.345 -0.179 0.000 1.218 39 W CB 1.115 30.537 29.460 -0.062 0.000 1.393 39 W HN 0.603 nan 8.180 nan 0.000 0.557 40 F N 0.950 120.997 119.950 0.161 0.000 2.599 40 F HA 0.561 5.088 4.527 -0.001 0.000 0.311 40 F C -0.069 175.634 175.800 -0.162 0.000 1.076 40 F CA -1.507 56.493 58.000 -0.000 0.000 0.937 40 F CB 1.993 40.966 39.000 -0.045 0.000 1.282 40 F HN 0.087 nan 8.300 nan 0.000 0.460 41 R N 1.234 121.693 120.500 -0.068 0.000 2.437 41 R HA 0.308 4.647 4.340 -0.001 0.000 0.310 41 R C -0.982 175.235 176.300 -0.138 0.000 0.955 41 R CA -0.430 55.468 56.100 -0.337 0.000 0.851 41 R CB 0.864 30.914 30.300 -0.417 0.000 1.161 41 R HN 0.754 nan 8.270 nan 0.000 0.446 42 D N 3.448 123.758 120.400 -0.150 0.000 2.702 42 D HA -0.216 4.424 4.640 -0.001 0.000 0.233 42 D C 0.839 177.119 176.300 -0.032 0.000 1.164 42 D CA 1.925 55.881 54.000 -0.073 0.000 0.638 42 D CB -0.895 39.872 40.800 -0.055 0.000 1.041 42 D HN 1.056 nan 8.370 nan 0.000 0.422 43 G N -1.069 107.722 108.800 -0.015 0.000 2.253 43 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.251 43 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.251 43 G C 0.330 175.314 174.900 0.139 0.000 0.998 43 G CA 0.477 45.567 45.100 -0.016 0.000 0.621 43 G HN 0.466 nan 8.290 nan 0.000 0.524 44 Q N 0.165 120.055 119.800 0.150 0.000 2.261 44 Q HA 0.640 4.980 4.340 -0.001 0.000 0.252 44 Q C 0.505 176.622 176.000 0.195 0.000 0.915 44 Q CA -0.239 55.663 55.803 0.164 0.000 0.915 44 Q CB 1.971 30.742 28.738 0.055 0.000 1.204 44 Q HN 0.481 nan 8.270 nan 0.000 0.421 45 V N 4.343 124.316 119.914 0.099 0.000 2.740 45 V HA 0.146 4.265 4.120 -0.001 0.000 0.303 45 V C -0.314 175.666 176.094 -0.190 0.000 1.054 45 V CA 0.022 62.155 62.300 -0.280 0.000 1.106 45 V CB 0.368 32.050 31.823 -0.234 0.000 0.957 45 V HN 0.667 nan 8.190 nan 0.000 0.486 46 I N 6.845 127.269 120.570 -0.245 0.000 2.336 46 I HA 0.456 4.625 4.170 -0.001 0.000 0.292 46 I C 0.213 176.279 176.117 -0.084 0.000 0.991 46 I CA 0.098 61.336 61.300 -0.104 0.000 1.227 46 I CB 1.463 39.439 38.000 -0.040 0.000 1.366 46 I HN 0.852 nan 8.210 nan 0.000 0.466 47 S N 2.181 117.849 115.700 -0.053 0.000 2.685 47 S HA 0.309 4.779 4.470 -0.001 0.000 0.282 47 S C 0.540 175.123 174.600 -0.028 0.000 1.159 47 S CA -0.408 57.768 58.200 -0.040 0.000 0.833 47 S CB 1.631 64.810 63.200 -0.035 0.000 1.151 47 S HN 0.666 nan 8.310 nan 0.000 0.485 48 T N -1.071 113.469 114.554 -0.024 0.000 3.228 48 T HA 0.097 4.446 4.350 -0.001 0.000 0.261 48 T C 1.102 175.794 174.700 -0.012 0.000 1.171 48 T CA 0.913 63.002 62.100 -0.018 0.000 1.056 48 T CB -0.598 68.260 68.868 -0.016 0.000 0.938 48 T HN 0.420 nan 8.240 nan 0.000 0.539 49 S N 0.775 116.468 115.700 -0.012 0.000 2.502 49 S HA 0.074 4.543 4.470 -0.001 0.000 0.215 49 S C 2.158 176.756 174.600 -0.005 0.000 1.009 49 S CA 0.629 58.825 58.200 -0.008 0.000 0.908 49 S CB 0.172 63.367 63.200 -0.008 0.000 0.801 49 S HN 0.807 nan 8.310 nan 0.000 0.505 50 T N -0.682 113.868 114.554 -0.007 0.000 3.023 50 T HA 0.341 4.691 4.350 -0.001 0.000 0.249 50 T C 0.389 175.094 174.700 0.008 0.000 1.050 50 T CA 0.047 62.147 62.100 -0.001 0.000 1.088 50 T CB 0.058 68.922 68.868 -0.007 0.000 0.946 50 T HN 0.220 nan 8.240 nan 0.000 0.480 51 L N 2.275 123.501 121.223 0.005 0.000 2.470 51 L HA 0.452 4.791 4.340 -0.001 0.000 0.256 51 L C -2.817 174.053 176.870 0.001 0.000 1.357 51 L CA -2.209 52.639 54.840 0.014 0.000 0.902 51 L CB 1.910 43.987 42.059 0.031 0.000 1.121 51 L HN 0.032 nan 8.230 nan 0.000 0.507 52 P HA 0.136 nan 4.420 nan 0.000 0.264 52 P C 0.837 178.132 177.300 -0.009 0.000 1.183 52 P CA 0.958 64.055 63.100 -0.005 0.000 0.763 52 P CB 0.836 32.535 31.700 -0.002 0.000 0.807 53 G N 1.074 109.865 108.800 -0.015 0.000 2.199 53 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.254 53 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.254 53 G C 0.172 175.054 174.900 -0.030 0.000 0.982 53 G CA 0.121 45.209 45.100 -0.020 0.000 0.632 53 G HN 0.655 nan 8.290 nan 0.000 0.529 54 V N -1.351 118.541 119.914 -0.036 0.000 2.763 54 V HA 0.504 4.624 4.120 -0.001 0.000 0.306 54 V C 0.334 176.386 176.094 -0.070 0.000 1.059 54 V CA 0.107 62.372 62.300 -0.060 0.000 1.138 54 V CB 1.044 32.823 31.823 -0.073 0.000 0.940 54 V HN 0.402 nan 8.190 nan 0.000 0.489 55 Q N 3.808 123.554 119.800 -0.089 0.000 2.368 55 Q HA 0.674 5.014 4.340 -0.001 0.000 0.263 55 Q C -0.868 175.062 176.000 -0.116 0.000 1.009 55 Q CA -0.175 55.581 55.803 -0.078 0.000 0.818 55 Q CB 2.026 30.731 28.738 -0.056 0.000 1.239 55 Q HN 0.785 nan 8.270 nan 0.000 0.464 56 I N 1.906 122.419 120.570 -0.095 0.000 2.474 56 I HA 0.506 4.676 4.170 -0.001 0.000 0.294 56 I C -0.277 175.854 176.117 0.023 0.000 1.005 56 I CA -0.565 60.672 61.300 -0.105 0.000 1.113 56 I CB 1.882 39.799 38.000 -0.138 0.000 1.289 56 I HN 0.593 nan 8.210 nan 0.000 0.436 57 S N 5.100 120.860 115.700 0.100 0.000 2.564 57 S HA 0.735 5.205 4.470 -0.001 0.000 0.274 57 S C -1.095 173.695 174.600 0.315 0.000 1.124 57 S CA -0.677 57.618 58.200 0.159 0.000 0.869 57 S CB 2.664 65.919 63.200 0.092 0.000 1.105 57 S HN 0.492 nan 8.310 nan 0.000 0.472 58 F N 1.946 121.940 119.950 0.074 0.000 3.361 58 F HA 0.609 5.135 4.527 -0.001 0.000 0.390 58 F C -1.107 174.705 175.800 0.020 0.000 1.251 58 F CA -0.172 57.869 58.000 0.069 0.000 1.260 58 F CB 0.737 39.792 39.000 0.093 0.000 1.847 58 F HN 1.098 nan 8.300 nan 0.000 0.673 59 S N 2.746 118.330 115.700 -0.193 0.000 2.552 59 S HA 0.527 4.997 4.470 -0.001 0.000 0.272 59 S C -0.895 173.592 174.600 -0.187 0.000 1.150 59 S CA -0.767 57.249 58.200 -0.305 0.000 0.849 59 S CB 2.082 65.178 63.200 -0.173 0.000 1.113 59 S HN 0.380 nan 8.310 nan 0.000 0.458 60 D N 0.466 120.751 120.400 -0.191 0.000 2.981 60 D HA -0.107 4.532 4.640 -0.001 0.000 0.223 60 D C 1.217 177.451 176.300 -0.109 0.000 1.151 60 D CA 2.573 56.501 54.000 -0.119 0.000 0.827 60 D CB -1.502 39.247 40.800 -0.085 0.000 1.101 60 D HN 1.933 nan 8.370 nan 0.000 0.426 61 G N 0.060 108.792 108.800 -0.114 0.000 2.189 61 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.267 61 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.267 61 G C 0.317 175.188 174.900 -0.049 0.000 0.975 61 G CA 1.021 46.098 45.100 -0.038 0.000 0.644 61 G HN 0.777 nan 8.290 nan 0.000 0.537 62 R N 0.006 120.444 120.500 -0.104 0.000 2.295 62 R HA 0.770 5.110 4.340 -0.001 0.000 0.324 62 R C -0.043 176.335 176.300 0.130 0.000 0.968 62 R CA 0.203 56.214 56.100 -0.148 0.000 0.837 62 R CB 1.405 31.481 30.300 -0.374 0.000 1.133 62 R HN 0.850 nan 8.270 nan 0.000 0.450 63 A N 4.339 127.299 122.820 0.233 0.000 2.304 63 A HA 0.567 4.887 4.320 -0.001 0.000 0.323 63 A C -0.841 177.009 177.584 0.443 0.000 1.195 63 A CA -0.806 51.465 52.037 0.389 0.000 0.826 63 A CB 0.897 20.055 19.000 0.264 0.000 1.184 63 A HN 0.736 nan 8.150 nan 0.000 0.496 64 K N 1.735 122.386 120.400 0.418 0.000 2.468 64 K HA 0.538 4.858 4.320 -0.001 0.000 0.252 64 K C -1.914 174.689 176.600 0.004 0.000 0.932 64 K CA -0.456 55.991 56.287 0.267 0.000 0.794 64 K CB 2.464 35.048 32.500 0.140 0.000 1.241 64 K HN 0.691 nan 8.250 nan 0.000 0.428 65 L N 1.673 122.740 121.223 -0.261 0.000 2.376 65 L HA 0.496 4.835 4.340 -0.001 0.000 0.275 65 L C -1.254 175.466 176.870 -0.251 0.000 0.987 65 L CA -0.190 54.304 54.840 -0.576 0.000 0.828 65 L CB 2.061 43.243 42.059 -1.462 0.000 1.249 65 L HN 0.493 nan 8.230 nan 0.000 0.409 66 T N 5.942 120.381 114.554 -0.191 0.000 2.848 66 T HA 0.561 4.910 4.350 -0.001 0.000 0.285 66 T C -0.441 174.190 174.700 -0.115 0.000 0.995 66 T CA -0.223 61.799 62.100 -0.131 0.000 0.970 66 T CB 1.358 70.173 68.868 -0.088 0.000 0.976 66 T HN 0.405 nan 8.240 nan 0.000 0.441 67 I N 5.866 126.369 120.570 -0.111 0.000 2.359 67 I HA 0.265 4.434 4.170 -0.001 0.000 0.284 67 I C -1.698 174.377 176.117 -0.069 0.000 1.018 67 I CA -2.482 58.771 61.300 -0.078 0.000 1.173 67 I CB 2.022 39.979 38.000 -0.071 0.000 1.326 67 I HN 0.395 nan 8.210 nan 0.000 0.462 68 P HA -0.169 nan 4.420 nan 0.000 0.214 68 P C 0.133 177.409 177.300 -0.039 0.000 1.163 68 P CA 1.078 64.152 63.100 -0.044 0.000 0.889 68 P CB 0.310 31.990 31.700 -0.033 0.000 0.790 69 A N -0.472 122.330 122.820 -0.031 0.000 2.409 69 A HA 0.494 4.813 4.320 -0.001 0.000 0.300 69 A C -0.306 177.266 177.584 -0.020 0.000 1.273 69 A CA -0.647 51.375 52.037 -0.025 0.000 0.774 69 A CB 0.496 19.486 19.000 -0.017 0.000 1.144 69 A HN -0.006 nan 8.150 nan 0.000 0.472 70 V N 1.420 121.319 119.914 -0.025 0.000 2.649 70 V HA 0.813 4.933 4.120 -0.001 0.000 0.292 70 V C 0.390 176.483 176.094 -0.001 0.000 1.055 70 V CA 0.269 62.561 62.300 -0.014 0.000 1.023 70 V CB 0.811 32.617 31.823 -0.029 0.000 0.992 70 V HN 1.014 nan 8.190 nan 0.000 0.480 71 T N 0.796 115.359 114.554 0.015 0.000 2.952 71 T HA 0.486 4.836 4.350 -0.001 0.000 0.286 71 T C 0.723 175.441 174.700 0.030 0.000 1.024 71 T CA -0.391 61.720 62.100 0.019 0.000 1.029 71 T CB 1.722 70.603 68.868 0.022 0.000 1.094 71 T HN 0.709 nan 8.240 nan 0.000 0.515 72 K N 1.055 121.471 120.400 0.027 0.000 2.089 72 K HA -0.084 4.236 4.320 -0.001 0.000 0.210 72 K C 2.357 178.984 176.600 0.046 0.000 1.048 72 K CA 1.904 58.211 56.287 0.033 0.000 0.926 72 K CB -1.040 31.475 32.500 0.025 0.000 0.714 72 K HN 0.784 nan 8.250 nan 0.000 0.448 73 A N 0.593 123.439 122.820 0.044 0.000 2.125 73 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 73 A C 1.447 179.077 177.584 0.076 0.000 1.156 73 A CA 1.530 53.597 52.037 0.051 0.000 0.671 73 A CB -0.482 18.542 19.000 0.039 0.000 0.794 73 A HN 0.355 nan 8.150 nan 0.000 0.459 74 N N 0.579 119.335 118.700 0.094 0.000 2.494 74 N HA -0.008 4.732 4.740 -0.001 0.000 0.182 74 N C 0.268 175.914 175.510 0.227 0.000 1.076 74 N CA 0.383 53.528 53.050 0.159 0.000 0.908 74 N CB -0.226 38.345 38.487 0.139 0.000 0.967 74 N HN 0.317 nan 8.380 nan 0.000 0.449 75 S N -0.036 115.760 115.700 0.160 0.000 2.558 75 S HA 0.408 4.877 4.470 -0.001 0.000 0.287 75 S C 0.987 175.713 174.600 0.210 0.000 1.321 75 S CA 0.301 58.610 58.200 0.181 0.000 1.048 75 S CB 0.821 64.088 63.200 0.111 0.000 0.844 75 S HN 0.560 nan 8.310 nan 0.000 0.512 76 G N 1.674 110.632 108.800 0.263 0.000 2.341 76 G HA2 0.292 4.252 3.960 -0.001 0.000 0.293 76 G HA3 0.292 4.252 3.960 -0.001 0.000 0.293 76 G C -1.805 173.237 174.900 0.236 0.000 1.298 76 G CA -1.237 43.967 45.100 0.174 0.000 0.868 76 G HN 0.745 nan 8.290 nan 0.000 0.540 77 R N -0.730 119.810 120.500 0.067 0.000 2.349 77 R HA 0.653 4.992 4.340 -0.001 0.000 0.299 77 R C -1.457 174.796 176.300 -0.079 0.000 1.027 77 R CA -0.592 55.552 56.100 0.073 0.000 0.958 77 R CB 1.261 31.564 30.300 0.006 0.000 1.047 77 R HN 0.411 nan 8.270 nan 0.000 0.468 78 Y N 0.451 120.665 120.300 -0.145 0.000 2.364 78 Y HA 0.315 4.865 4.550 -0.001 0.000 0.340 78 Y C -0.213 175.590 175.900 -0.162 0.000 0.975 78 Y CA -0.524 57.451 58.100 -0.210 0.000 1.089 78 Y CB 2.604 40.667 38.460 -0.662 0.000 1.192 78 Y HN 0.624 nan 8.280 nan 0.000 0.454 79 S N 3.828 119.574 115.700 0.076 0.000 2.500 79 S HA 0.567 5.037 4.470 -0.001 0.000 0.301 79 S C -1.512 173.092 174.600 0.006 0.000 1.092 79 S CA -0.671 57.539 58.200 0.016 0.000 1.030 79 S CB 1.565 64.755 63.200 -0.016 0.000 1.031 79 S HN 0.504 nan 8.310 nan 0.000 0.483 80 L N 3.280 124.376 121.223 -0.212 0.000 2.305 80 L HA 0.595 4.935 4.340 -0.001 0.000 0.284 80 L C -0.504 176.277 176.870 -0.149 0.000 1.013 80 L CA -0.089 54.444 54.840 -0.511 0.000 0.819 80 L CB 0.887 42.497 42.059 -0.749 0.000 1.227 80 L HN 0.570 nan 8.230 nan 0.000 0.417 81 K N 4.345 124.665 120.400 -0.133 0.000 2.244 81 K HA 0.832 5.152 4.320 -0.001 0.000 0.260 81 K C -1.384 175.151 176.600 -0.108 0.000 0.951 81 K CA -0.605 55.670 56.287 -0.020 0.000 0.826 81 K CB 1.567 34.121 32.500 0.090 0.000 1.108 81 K HN 0.794 nan 8.250 nan 0.000 0.433 82 A N 3.026 125.797 122.820 -0.082 0.000 2.330 82 A HA 0.566 4.886 4.320 -0.001 0.000 0.313 82 A C -0.873 176.665 177.584 -0.076 0.000 1.124 82 A CA -0.513 51.429 52.037 -0.158 0.000 0.774 82 A CB 1.477 20.316 19.000 -0.268 0.000 1.198 82 A HN 0.644 nan 8.150 nan 0.000 0.465 83 T N 2.379 116.893 114.554 -0.067 0.000 2.907 83 T HA 0.741 5.091 4.350 -0.001 0.000 0.292 83 T C -0.513 174.174 174.700 -0.022 0.000 1.043 83 T CA -0.617 61.465 62.100 -0.030 0.000 1.003 83 T CB 1.521 70.380 68.868 -0.016 0.000 1.084 83 T HN 1.019 nan 8.240 nan 0.000 0.483 84 N N -0.590 118.104 118.700 -0.010 0.000 3.227 84 N HA 0.299 5.039 4.740 -0.001 0.000 0.241 84 N C 1.017 176.528 175.510 0.003 0.000 1.480 84 N CA -0.210 52.837 53.050 -0.006 0.000 0.886 84 N CB 0.328 38.811 38.487 -0.007 0.000 1.406 84 N HN 0.587 nan 8.380 nan 0.000 0.514 85 G N -0.503 108.300 108.800 0.005 0.000 2.498 85 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.219 85 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.219 85 G C 0.519 175.430 174.900 0.018 0.000 1.119 85 G CA 1.079 46.186 45.100 0.012 0.000 0.766 85 G HN 0.535 nan 8.290 nan 0.000 0.552 86 S N -0.705 115.010 115.700 0.024 0.000 2.524 86 S HA 0.495 4.964 4.470 -0.001 0.000 0.215 86 S C 0.932 175.545 174.600 0.020 0.000 0.986 86 S CA 0.325 58.541 58.200 0.027 0.000 0.911 86 S CB 0.726 63.949 63.200 0.039 0.000 0.805 86 S HN 0.854 nan 8.310 nan 0.000 0.501 87 G N 0.518 109.328 108.800 0.016 0.000 2.399 87 G HA2 0.449 4.408 3.960 -0.001 0.000 0.256 87 G HA3 0.449 4.408 3.960 -0.001 0.000 0.256 87 G C -2.026 172.879 174.900 0.008 0.000 1.236 87 G CA -0.595 44.512 45.100 0.013 0.000 0.914 87 G HN 0.195 nan 8.290 nan 0.000 0.482 88 Q N -1.039 118.768 119.800 0.012 0.000 2.527 88 Q HA 0.642 4.982 4.340 -0.001 0.000 0.280 88 Q C -1.897 174.123 176.000 0.034 0.000 0.977 88 Q CA -0.366 55.443 55.803 0.010 0.000 0.837 88 Q CB 1.979 30.716 28.738 -0.001 0.000 1.454 88 Q HN 2.051 nan 8.270 nan 0.000 0.387 89 A N 1.567 124.423 122.820 0.060 0.000 2.517 89 A HA 0.792 5.111 4.320 -0.001 0.000 0.297 89 A C -1.301 176.424 177.584 0.236 0.000 1.050 89 A CA -0.387 51.748 52.037 0.164 0.000 0.694 89 A CB 2.275 21.419 19.000 0.240 0.000 1.277 89 A HN 0.566 nan 8.150 nan 0.000 0.400 90 T N 0.864 115.494 114.554 0.126 0.000 2.900 90 T HA 0.767 5.116 4.350 -0.001 0.000 0.295 90 T C -0.482 174.017 174.700 -0.335 0.000 1.044 90 T CA -0.589 61.497 62.100 -0.024 0.000 0.995 90 T CB 1.725 70.534 68.868 -0.098 0.000 1.072 90 T HN 1.029 nan 8.240 nan 0.000 0.473 91 S N 1.035 116.483 115.700 -0.420 0.000 2.575 91 S HA 0.697 5.166 4.470 -0.001 0.000 0.278 91 S C -1.151 173.284 174.600 -0.275 0.000 1.139 91 S CA -0.480 57.383 58.200 -0.562 0.000 0.954 91 S CB 1.264 63.819 63.200 -1.075 0.000 1.054 91 S HN 0.672 nan 8.310 nan 0.000 0.483 92 T N 3.343 117.777 114.554 -0.200 0.000 2.861 92 T HA 0.860 5.210 4.350 -0.001 0.000 0.287 92 T C -0.646 174.017 174.700 -0.063 0.000 1.003 92 T CA -0.382 61.649 62.100 -0.115 0.000 0.977 92 T CB 1.526 70.335 68.868 -0.098 0.000 0.996 92 T HN 0.975 nan 8.240 nan 0.000 0.448 93 A N 2.662 125.466 122.820 -0.027 0.000 2.594 93 A HA 0.803 5.122 4.320 -0.001 0.000 0.291 93 A C -1.039 176.628 177.584 0.139 0.000 1.105 93 A CA -0.967 51.113 52.037 0.072 0.000 0.694 93 A CB 1.366 20.469 19.000 0.172 0.000 1.291 93 A HN 0.753 nan 8.150 nan 0.000 0.410 94 E N -0.381 119.950 120.200 0.218 0.000 2.227 94 E HA 0.543 4.892 4.350 -0.001 0.000 0.268 94 E C -1.419 175.420 176.600 0.399 0.000 0.990 94 E CA -0.822 55.738 56.400 0.267 0.000 0.856 94 E CB 2.081 31.881 29.700 0.167 0.000 1.159 94 E HN 0.419 nan 8.360 nan 0.000 0.401 95 L N 2.224 123.681 121.223 0.389 0.000 2.343 95 L HA 0.372 4.712 4.340 -0.001 0.000 0.278 95 L C -1.823 175.143 176.870 0.159 0.000 0.996 95 L CA -0.377 54.622 54.840 0.264 0.000 0.831 95 L CB 0.895 43.094 42.059 0.234 0.000 1.232 95 L HN 0.422 nan 8.230 nan 0.000 0.413 96 L N 6.251 127.522 121.223 0.080 0.000 2.316 96 L HA 0.566 4.906 4.340 -0.001 0.000 0.280 96 L C -0.639 176.247 176.870 0.026 0.000 1.006 96 L CA -0.613 54.262 54.840 0.058 0.000 0.836 96 L CB 1.803 43.892 42.059 0.048 0.000 1.221 96 L HN 0.298 nan 8.230 nan 0.000 0.418 97 V N 3.726 123.659 119.914 0.032 0.000 2.364 97 V HA 0.389 4.509 4.120 -0.001 0.000 0.272 97 V C 0.158 176.260 176.094 0.014 0.000 1.036 97 V CA -0.757 61.553 62.300 0.016 0.000 0.880 97 V CB 1.031 32.869 31.823 0.025 0.000 0.991 97 V HN 0.517 nan 8.190 nan 0.000 0.460 98 K N 3.460 123.862 120.400 0.004 0.000 2.159 98 K HA 0.734 5.054 4.320 -0.001 0.000 0.266 98 K C 0.061 176.662 176.600 0.002 0.000 0.975 98 K CA -0.267 56.022 56.287 0.004 0.000 0.865 98 K CB 2.300 34.801 32.500 0.001 0.000 1.087 98 K HN 0.730 nan 8.250 nan 0.000 0.446 99 A N 2.601 125.424 122.820 0.004 0.000 2.340 99 A HA 0.175 4.495 4.320 -0.001 0.000 0.268 99 A C -0.008 177.576 177.584 -0.000 0.000 1.100 99 A CA -0.361 51.677 52.037 0.002 0.000 0.803 99 A CB 0.134 19.136 19.000 0.004 0.000 1.043 99 A HN 0.719 nan 8.150 nan 0.000 0.488 100 E N 0.704 120.903 120.200 -0.002 0.000 2.480 100 E HA 0.248 4.598 4.350 -0.001 0.000 0.258 100 E C -0.019 176.579 176.600 -0.003 0.000 0.984 100 E CA 0.971 57.369 56.400 -0.003 0.000 0.930 100 E CB 0.290 29.988 29.700 -0.004 0.000 0.936 100 E HN 0.725 nan 8.360 nan 0.000 0.466 101 T N -0.425 114.127 114.554 -0.003 0.000 2.923 101 T HA 0.736 5.086 4.350 -0.001 0.000 0.311 101 T C -1.028 173.669 174.700 -0.006 0.000 1.183 101 T CA -1.013 61.084 62.100 -0.004 0.000 1.020 101 T CB 1.873 70.740 68.868 -0.003 0.000 1.165 101 T HN 0.429 nan 8.240 nan 0.000 0.482 102 A N 2.637 125.452 122.820 -0.009 0.000 2.517 102 A HA 0.877 5.197 4.320 -0.001 0.000 0.297 102 A C -3.183 174.391 177.584 -0.017 0.000 1.050 102 A CA -1.699 50.331 52.037 -0.011 0.000 0.694 102 A CB 1.548 20.540 19.000 -0.012 0.000 1.277 102 A HN 0.681 nan 8.150 nan 0.000 0.400 103 P HA 0.375 nan 4.420 nan 0.000 0.274 103 P C -2.718 174.560 177.300 -0.037 0.000 1.231 103 P CA -1.318 61.770 63.100 -0.021 0.000 0.790 103 P CB -0.167 31.527 31.700 -0.010 0.000 0.951 104 P HA 0.042 nan 4.420 nan 0.000 0.263 104 P C -0.097 177.140 177.300 -0.106 0.000 1.175 104 P CA 0.702 63.732 63.100 -0.118 0.000 0.761 104 P CB 0.242 31.863 31.700 -0.130 0.000 0.794 105 N N 1.816 120.416 118.700 -0.167 0.000 2.284 105 N HA 0.382 5.121 4.740 -0.001 0.000 0.289 105 N C -1.517 173.881 175.510 -0.187 0.000 1.179 105 N CA -0.590 52.413 53.050 -0.077 0.000 0.774 105 N CB 1.023 39.498 38.487 -0.020 0.000 1.548 105 N HN 0.059 nan 8.380 nan 0.000 0.473 106 F N 2.426 122.366 119.950 -0.017 0.000 2.308 106 F HA 0.318 4.845 4.527 -0.000 0.000 0.370 106 F C 1.178 176.980 175.800 0.003 0.000 1.100 106 F CA -0.554 57.439 58.000 -0.012 0.000 1.108 106 F CB 1.495 40.480 39.000 -0.025 0.000 1.293 106 F HN 0.290 nan 8.300 nan 0.000 0.478 107 V N 2.005 121.989 119.914 0.116 0.000 3.041 107 V HA -0.075 4.045 4.120 -0.001 0.000 0.260 107 V C 0.454 176.610 176.094 0.104 0.000 1.105 107 V CA 1.095 63.447 62.300 0.087 0.000 1.125 107 V CB -0.504 31.350 31.823 0.051 0.000 0.730 107 V HN 0.730 nan 8.190 nan 0.000 0.479 108 Q N 0.060 119.951 119.800 0.151 0.000 2.268 108 Q HA 0.487 4.827 4.340 -0.001 0.000 0.266 108 Q C -0.908 175.202 176.000 0.183 0.000 1.006 108 Q CA -0.671 55.213 55.803 0.135 0.000 0.824 108 Q CB 2.032 30.838 28.738 0.113 0.000 1.306 108 Q HN 0.303 nan 8.270 nan 0.000 0.424 109 R N 1.645 122.207 120.500 0.104 0.000 2.598 109 R HA 0.462 4.802 4.340 -0.001 0.000 0.279 109 R C -0.591 175.718 176.300 0.016 0.000 0.984 109 R CA -0.563 55.555 56.100 0.029 0.000 0.999 109 R CB 0.916 31.195 30.300 -0.035 0.000 1.114 109 R HN 0.559 nan 8.270 nan 0.000 0.493 110 L N 1.420 122.619 121.223 -0.040 0.000 2.492 110 L HA 0.082 4.422 4.340 -0.001 0.000 0.280 110 L C -0.460 176.407 176.870 -0.006 0.000 1.240 110 L CA 1.039 55.878 54.840 -0.002 0.000 0.831 110 L CB 0.339 42.379 42.059 -0.032 0.000 1.100 110 L HN 0.560 nan 8.230 nan 0.000 0.505 111 Q N 0.892 120.699 119.800 0.011 0.000 2.263 111 Q HA 0.371 4.711 4.340 -0.001 0.000 0.266 111 Q C -0.962 175.042 176.000 0.007 0.000 1.002 111 Q CA -0.235 55.572 55.803 0.006 0.000 0.790 111 Q CB 1.627 30.373 28.738 0.012 0.000 1.272 111 Q HN 0.736 nan 8.270 nan 0.000 0.435 112 S N 4.108 119.812 115.700 0.007 0.000 2.558 112 S HA 0.490 4.960 4.470 -0.001 0.000 0.288 112 S C -0.258 174.347 174.600 0.008 0.000 1.318 112 S CA 0.216 58.424 58.200 0.014 0.000 1.056 112 S CB 0.069 63.278 63.200 0.015 0.000 0.853 112 S HN 0.601 nan 8.310 nan 0.000 0.505 113 M N 0.964 120.568 119.600 0.007 0.000 2.465 113 M HA 0.522 5.002 4.480 -0.001 0.000 0.284 113 M C -1.398 174.905 176.300 0.004 0.000 1.212 113 M CA -0.736 54.564 55.300 0.001 0.000 0.910 113 M CB 2.018 34.613 32.600 -0.009 0.000 1.725 113 M HN 0.305 nan 8.290 nan 0.000 0.477 114 T N 2.964 117.520 114.554 0.002 0.000 2.771 114 T HA 0.696 5.046 4.350 -0.001 0.000 0.281 114 T C -0.082 174.615 174.700 -0.005 0.000 0.982 114 T CA -0.595 61.507 62.100 0.004 0.000 0.978 114 T CB 1.399 70.271 68.868 0.006 0.000 0.930 114 T HN 0.730 nan 8.240 nan 0.000 0.447 115 V N 1.032 120.940 119.914 -0.009 0.000 3.158 115 V HA 0.752 4.871 4.120 -0.001 0.000 0.311 115 V C -0.787 175.292 176.094 -0.025 0.000 1.181 115 V CA -1.520 60.767 62.300 -0.022 0.000 1.054 115 V CB 2.004 33.804 31.823 -0.037 0.000 1.085 115 V HN 0.612 nan 8.190 nan 0.000 0.446 116 R N 1.005 121.482 120.500 -0.038 0.000 2.428 116 R HA 0.394 4.733 4.340 -0.001 0.000 0.294 116 R C -0.156 176.098 176.300 -0.077 0.000 1.000 116 R CA -0.519 55.557 56.100 -0.041 0.000 0.960 116 R CB 1.364 31.643 30.300 -0.034 0.000 1.076 116 R HN 0.999 nan 8.270 nan 0.000 0.475 117 Q N 0.432 120.194 119.800 -0.064 0.000 2.320 117 Q HA 0.014 4.354 4.340 -0.001 0.000 0.311 117 Q C 0.528 176.414 176.000 -0.190 0.000 1.083 117 Q CA 1.626 57.361 55.803 -0.112 0.000 1.001 117 Q CB 0.131 28.870 28.738 0.001 0.000 1.074 117 Q HN 0.887 nan 8.270 nan 0.000 0.379 118 G N 2.646 111.193 108.800 -0.422 0.000 2.131 118 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.223 118 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.223 118 G C -0.082 174.684 174.900 -0.222 0.000 0.990 118 G CA 0.057 44.938 45.100 -0.365 0.000 0.671 118 G HN 0.610 nan 8.290 nan 0.000 0.521 119 S N -0.436 115.141 115.700 -0.205 0.000 2.616 119 S HA 0.556 5.026 4.470 -0.001 0.000 0.277 119 S C 0.315 174.840 174.600 -0.124 0.000 1.234 119 S CA -0.345 57.778 58.200 -0.128 0.000 1.028 119 S CB 1.624 64.767 63.200 -0.095 0.000 0.988 119 S HN 0.575 nan 8.310 nan 0.000 0.522 120 Q N 1.715 121.464 119.800 -0.085 0.000 2.288 120 Q HA 0.514 4.854 4.340 -0.001 0.000 0.254 120 Q C -1.519 174.444 176.000 -0.060 0.000 0.932 120 Q CA -0.247 55.514 55.803 -0.070 0.000 0.902 120 Q CB 0.684 29.392 28.738 -0.051 0.000 1.203 120 Q HN 0.430 nan 8.270 nan 0.000 0.415 121 V N 4.617 124.497 119.914 -0.057 0.000 2.638 121 V HA 0.483 4.603 4.120 -0.001 0.000 0.306 121 V C -0.849 175.218 176.094 -0.044 0.000 1.052 121 V CA -0.717 61.552 62.300 -0.052 0.000 0.885 121 V CB 2.100 33.885 31.823 -0.063 0.000 0.999 121 V HN 0.775 nan 8.190 nan 0.000 0.424 122 R N 4.211 124.688 120.500 -0.037 0.000 2.409 122 R HA 0.669 5.009 4.340 -0.001 0.000 0.313 122 R C -1.421 174.868 176.300 -0.018 0.000 0.953 122 R CA -0.499 55.586 56.100 -0.026 0.000 0.849 122 R CB 1.198 31.491 30.300 -0.012 0.000 1.171 122 R HN 0.656 nan 8.270 nan 0.000 0.458 123 L N 5.550 126.762 121.223 -0.019 0.000 2.265 123 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 123 L C -0.240 176.704 176.870 0.123 0.000 1.033 123 L CA -0.490 54.368 54.840 0.030 0.000 0.814 123 L CB 1.323 43.381 42.059 -0.001 0.000 1.203 123 L HN 0.568 nan 8.230 nan 0.000 0.423 124 Q N 3.410 123.293 119.800 0.139 0.000 2.372 124 Q HA 0.791 5.131 4.340 -0.001 0.000 0.273 124 Q C -0.926 175.204 176.000 0.217 0.000 1.078 124 Q CA -1.007 54.916 55.803 0.199 0.000 0.806 124 Q CB 2.918 31.739 28.738 0.137 0.000 1.332 124 Q HN 0.410 nan 8.270 nan 0.000 0.435 125 V N -1.220 118.869 119.914 0.292 0.000 3.113 125 V HA 0.749 4.869 4.120 -0.001 0.000 0.316 125 V C -0.787 175.471 176.094 0.273 0.000 1.125 125 V CA -1.200 61.277 62.300 0.294 0.000 1.026 125 V CB 2.202 34.245 31.823 0.366 0.000 1.080 125 V HN 0.840 nan 8.190 nan 0.000 0.444 126 R N 0.673 121.309 120.500 0.225 0.000 2.502 126 R HA 0.762 5.102 4.340 -0.001 0.000 0.298 126 R C -1.887 174.441 176.300 0.047 0.000 1.018 126 R CA -0.438 55.758 56.100 0.159 0.000 0.899 126 R CB 2.275 32.644 30.300 0.115 0.000 1.181 126 R HN 0.677 nan 8.270 nan 0.000 0.444 127 V N 2.067 121.983 119.914 0.003 0.000 2.604 127 V HA 0.545 4.665 4.120 -0.001 0.000 0.305 127 V C 0.001 176.036 176.094 -0.097 0.000 1.043 127 V CA -0.649 61.509 62.300 -0.236 0.000 0.888 127 V CB 2.265 33.830 31.823 -0.430 0.000 0.995 127 V HN 0.904 nan 8.190 nan 0.000 0.429 128 T N 0.614 115.084 114.554 -0.140 0.000 2.893 128 T HA 0.938 5.287 4.350 -0.001 0.000 0.291 128 T C -0.283 174.366 174.700 -0.085 0.000 1.028 128 T CA -0.318 61.742 62.100 -0.067 0.000 0.995 128 T CB 2.007 70.852 68.868 -0.038 0.000 1.051 128 T HN 1.363 nan 8.240 nan 0.000 0.470 129 G N 0.968 109.739 108.800 -0.048 0.000 2.547 129 G HA2 0.580 4.540 3.960 -0.001 0.000 0.291 129 G HA3 0.580 4.540 3.960 -0.001 0.000 0.291 129 G C -1.965 172.923 174.900 -0.021 0.000 1.471 129 G CA -0.951 44.123 45.100 -0.042 0.000 0.798 129 G HN 0.952 nan 8.290 nan 0.000 0.504 130 I N 1.507 122.066 120.570 -0.017 0.000 2.534 130 I HA 0.304 4.474 4.170 -0.001 0.000 0.286 130 I C -2.549 173.563 176.117 -0.008 0.000 1.094 130 I CA -2.005 59.289 61.300 -0.008 0.000 1.055 130 I CB 2.972 40.969 38.000 -0.006 0.000 1.225 130 I HN 0.201 nan 8.210 nan 0.000 0.435 131 P HA 0.110 nan 4.420 nan 0.000 0.273 131 P C -0.183 177.116 177.300 -0.003 0.000 1.250 131 P CA -0.180 62.920 63.100 -0.001 0.000 0.793 131 P CB 0.333 32.035 31.700 0.003 0.000 1.011 132 T N 2.802 117.360 114.554 0.007 0.000 2.871 132 T HA 0.133 4.483 4.350 -0.001 0.000 0.296 132 T C -2.024 172.681 174.700 0.008 0.000 0.998 132 T CA -0.181 61.928 62.100 0.016 0.000 1.162 132 T CB -0.945 67.944 68.868 0.035 0.000 0.947 132 T HN 0.336 nan 8.240 nan 0.000 0.536 133 P HA 0.269 nan 4.420 nan 0.000 0.275 133 P C -0.565 176.719 177.300 -0.026 0.000 1.228 133 P CA -0.609 62.466 63.100 -0.042 0.000 0.786 133 P CB 0.497 32.131 31.700 -0.109 0.000 0.927 134 V N 3.399 123.300 119.914 -0.022 0.000 2.555 134 V HA 0.244 4.364 4.120 -0.001 0.000 0.286 134 V C 0.565 176.622 176.094 -0.061 0.000 1.044 134 V CA -0.110 62.186 62.300 -0.006 0.000 1.026 134 V CB 1.112 32.942 31.823 0.011 0.000 0.981 134 V HN 0.440 nan 8.190 nan 0.000 0.480 135 V N 4.015 123.882 119.914 -0.078 0.000 2.604 135 V HA 0.753 4.873 4.120 -0.001 0.000 0.305 135 V C -0.619 175.441 176.094 -0.056 0.000 1.043 135 V CA -0.737 61.455 62.300 -0.180 0.000 0.888 135 V CB 1.842 33.327 31.823 -0.563 0.000 0.995 135 V HN 0.871 nan 8.190 nan 0.000 0.429 136 K N 4.307 124.665 120.400 -0.070 0.000 2.385 136 K HA 0.687 5.007 4.320 -0.001 0.000 0.248 136 K C -1.665 174.833 176.600 -0.171 0.000 0.955 136 K CA -0.446 55.816 56.287 -0.043 0.000 0.816 136 K CB 2.514 34.968 32.500 -0.076 0.000 1.250 136 K HN 0.641 nan 8.250 nan 0.000 0.434 137 F N 1.182 121.037 119.950 -0.158 0.000 2.458 137 F HA 0.460 4.986 4.527 -0.000 0.000 0.330 137 F C -0.380 175.223 175.800 -0.330 0.000 1.082 137 F CA -0.316 57.632 58.000 -0.087 0.000 0.995 137 F CB 0.946 39.932 39.000 -0.022 0.000 1.170 137 F HN 0.347 nan 8.300 nan 0.000 0.478 138 Y N 0.798 121.160 120.300 0.103 0.000 2.553 138 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 138 Y C -0.391 175.437 175.900 -0.121 0.000 1.019 138 Y CA -1.218 56.872 58.100 -0.017 0.000 1.032 138 Y CB 2.239 40.668 38.460 -0.052 0.000 1.284 138 Y HN 0.407 nan 8.280 nan 0.000 0.466 139 R N 1.354 121.793 120.500 -0.102 0.000 2.575 139 R HA 0.306 4.646 4.340 -0.001 0.000 0.293 139 R C -1.380 174.783 176.300 -0.228 0.000 0.983 139 R CA -0.611 55.232 56.100 -0.428 0.000 0.887 139 R CB 1.115 31.010 30.300 -0.676 0.000 1.184 139 R HN 0.858 nan 8.270 nan 0.000 0.445 140 D N 3.303 123.563 120.400 -0.232 0.000 2.720 140 D HA -0.202 4.438 4.640 -0.001 0.000 0.229 140 D C 0.931 177.193 176.300 -0.064 0.000 1.198 140 D CA 2.194 56.120 54.000 -0.123 0.000 0.639 140 D CB -0.855 39.883 40.800 -0.104 0.000 1.003 140 D HN 1.021 nan 8.370 nan 0.000 0.411 141 G N -1.769 107.007 108.800 -0.041 0.000 2.225 141 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.254 141 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.254 141 G C 0.441 175.406 174.900 0.108 0.000 0.988 141 G CA 0.350 45.441 45.100 -0.016 0.000 0.625 141 G HN 1.235 nan 8.290 nan 0.000 0.527 142 A N 0.131 123.026 122.820 0.125 0.000 2.317 142 A HA 0.742 5.062 4.320 -0.001 0.000 0.327 142 A C 0.161 177.818 177.584 0.122 0.000 1.178 142 A CA 0.412 52.533 52.037 0.140 0.000 0.817 142 A CB 0.944 19.967 19.000 0.038 0.000 1.189 142 A HN 0.667 nan 8.150 nan 0.000 0.489 143 E N 1.862 122.065 120.200 0.004 0.000 2.392 143 E HA 0.319 4.669 4.350 -0.001 0.000 0.264 143 E C -0.959 175.508 176.600 -0.221 0.000 1.024 143 E CA -0.120 56.033 56.400 -0.411 0.000 0.903 143 E CB 0.407 29.869 29.700 -0.398 0.000 0.963 143 E HN 0.534 nan 8.360 nan 0.000 0.432 144 I N 3.986 124.415 120.570 -0.236 0.000 2.321 144 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 144 I C -0.216 175.871 176.117 -0.049 0.000 0.998 144 I CA -0.713 60.521 61.300 -0.110 0.000 1.227 144 I CB 1.478 39.405 38.000 -0.122 0.000 1.368 144 I HN 0.440 nan 8.210 nan 0.000 0.466 145 Q N 4.830 124.627 119.800 -0.006 0.000 2.322 145 Q HA 0.184 4.523 4.340 -0.001 0.000 0.256 145 Q C 0.029 176.057 176.000 0.046 0.000 0.960 145 Q CA 0.005 55.818 55.803 0.017 0.000 0.934 145 Q CB 1.223 29.974 28.738 0.022 0.000 1.200 145 Q HN 0.678 nan 8.270 nan 0.000 0.435 146 S N 3.036 118.759 115.700 0.038 0.000 2.573 146 S HA 0.332 4.802 4.470 -0.001 0.000 0.297 146 S C -0.121 174.510 174.600 0.052 0.000 1.280 146 S CA 0.693 58.919 58.200 0.044 0.000 1.061 146 S CB 0.056 63.270 63.200 0.022 0.000 0.812 146 S HN 0.767 nan 8.310 nan 0.000 0.500 147 S N 4.475 120.213 115.700 0.065 0.000 2.643 147 S HA 0.313 4.783 4.470 -0.001 0.000 0.266 147 S C 0.258 174.874 174.600 0.027 0.000 1.130 147 S CA -0.590 57.638 58.200 0.046 0.000 0.817 147 S CB 0.144 63.379 63.200 0.059 0.000 1.107 147 S HN 0.626 nan 8.310 nan 0.000 0.471 148 L N 1.954 123.179 121.223 0.004 0.000 2.034 148 L HA -0.076 4.264 4.340 -0.001 0.000 0.217 148 L C 2.243 179.079 176.870 -0.057 0.000 1.077 148 L CA 2.791 57.618 54.840 -0.022 0.000 0.769 148 L CB -1.554 40.491 42.059 -0.023 0.000 0.890 148 L HN 1.029 nan 8.230 nan 0.000 0.435 149 D N -1.150 119.207 120.400 -0.072 0.000 2.123 149 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 149 D C 0.151 176.191 176.300 -0.432 0.000 0.992 149 D CA 1.156 55.024 54.000 -0.219 0.000 0.833 149 D CB 0.067 40.787 40.800 -0.133 0.000 0.954 149 D HN 0.277 nan 8.370 nan 0.000 0.455 150 F N 0.747 120.698 119.950 0.002 0.000 2.716 150 F HA 0.315 4.842 4.527 -0.000 0.000 0.354 150 F C -0.382 175.384 175.800 -0.056 0.000 1.168 150 F CA -0.880 57.109 58.000 -0.018 0.000 1.045 150 F CB 1.468 40.472 39.000 0.007 0.000 1.311 150 F HN -0.326 nan 8.300 nan 0.000 0.477 151 Q N 4.829 124.670 119.800 0.068 0.000 2.337 151 Q HA 0.489 4.828 4.340 -0.001 0.000 0.255 151 Q C -0.514 175.457 176.000 -0.048 0.000 0.997 151 Q CA -0.274 55.533 55.803 0.006 0.000 0.925 151 Q CB 1.959 30.689 28.738 -0.014 0.000 1.212 151 Q HN 0.596 nan 8.270 nan 0.000 0.436 152 I N 2.087 122.615 120.570 -0.070 0.000 2.385 152 I HA 0.318 4.488 4.170 -0.001 0.000 0.294 152 I C 0.082 176.167 176.117 -0.053 0.000 0.988 152 I CA -0.274 60.937 61.300 -0.147 0.000 1.265 152 I CB 1.489 39.392 38.000 -0.161 0.000 1.388 152 I HN 0.589 nan 8.210 nan 0.000 0.480 153 S N 5.002 120.678 115.700 -0.041 0.000 2.535 153 S HA 0.412 4.881 4.470 -0.001 0.000 0.272 153 S C -1.163 173.406 174.600 -0.051 0.000 1.149 153 S CA -0.934 57.249 58.200 -0.029 0.000 0.888 153 S CB 1.887 65.065 63.200 -0.037 0.000 1.110 153 S HN 0.673 nan 8.310 nan 0.000 0.463 154 Q N 0.464 120.192 119.800 -0.120 0.000 2.274 154 Q HA 0.650 4.989 4.340 -0.001 0.000 0.260 154 Q C -1.521 174.355 176.000 -0.208 0.000 0.974 154 Q CA -0.454 55.168 55.803 -0.302 0.000 0.876 154 Q CB 1.367 29.841 28.738 -0.440 0.000 1.297 154 Q HN 0.665 nan 8.270 nan 0.000 0.446 155 E N 2.199 122.270 120.200 -0.215 0.000 2.768 155 E HA 0.380 4.729 4.350 -0.001 0.000 0.290 155 E C -0.298 176.234 176.600 -0.113 0.000 1.100 155 E CA 0.771 57.098 56.400 -0.122 0.000 0.768 155 E CB 0.938 30.594 29.700 -0.072 0.000 1.501 155 E HN 0.939 nan 8.360 nan 0.000 0.384 156 G N 3.252 111.985 108.800 -0.112 0.000 2.527 156 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.268 156 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.268 156 G C 0.390 175.218 174.900 -0.121 0.000 1.175 156 G CA 0.267 45.318 45.100 -0.083 0.000 0.962 156 G HN 0.538 nan 8.290 nan 0.000 0.560 157 D N 0.111 120.479 120.400 -0.053 0.000 2.342 157 D HA 0.369 5.009 4.640 -0.001 0.000 0.221 157 D C 0.824 177.172 176.300 0.079 0.000 1.101 157 D CA 0.117 54.125 54.000 0.012 0.000 0.837 157 D CB 0.310 41.141 40.800 0.052 0.000 0.938 157 D HN 0.631 nan 8.370 nan 0.000 0.508 158 L N 1.386 122.599 121.223 -0.018 0.000 2.265 158 L HA 0.401 4.740 4.340 -0.001 0.000 0.289 158 L C -1.685 175.205 176.870 0.034 0.000 1.033 158 L CA -0.994 53.895 54.840 0.081 0.000 0.814 158 L CB 0.389 42.474 42.059 0.043 0.000 1.203 158 L HN -0.159 nan 8.230 nan 0.000 0.423 159 Y N 3.007 123.382 120.300 0.125 0.000 2.342 159 Y HA 0.733 5.282 4.550 -0.000 0.000 0.334 159 Y C 0.501 176.536 175.900 0.224 0.000 1.067 159 Y CA -0.571 57.645 58.100 0.193 0.000 1.128 159 Y CB 1.852 40.501 38.460 0.314 0.000 1.200 159 Y HN 0.703 nan 8.280 nan 0.000 0.464 160 S N 2.636 118.473 115.700 0.227 0.000 2.564 160 S HA 0.725 5.195 4.470 -0.001 0.000 0.274 160 S C -1.708 172.808 174.600 -0.140 0.000 1.124 160 S CA -0.911 57.339 58.200 0.084 0.000 0.869 160 S CB 2.091 65.323 63.200 0.055 0.000 1.105 160 S HN 0.547 nan 8.310 nan 0.000 0.472 161 L N 2.295 123.394 121.223 -0.207 0.000 2.342 161 L HA 0.710 5.049 4.340 -0.001 0.000 0.276 161 L C -1.317 175.503 176.870 -0.084 0.000 0.997 161 L CA -0.794 53.880 54.840 -0.276 0.000 0.838 161 L CB 1.244 43.012 42.059 -0.484 0.000 1.224 161 L HN 0.825 nan 8.230 nan 0.000 0.416 162 L N 6.119 127.318 121.223 -0.041 0.000 2.275 162 L HA 0.577 4.916 4.340 -0.001 0.000 0.288 162 L C -0.818 176.058 176.870 0.010 0.000 1.046 162 L CA 0.157 54.987 54.840 -0.017 0.000 0.805 162 L CB 0.945 42.988 42.059 -0.027 0.000 1.193 162 L HN 0.627 nan 8.230 nan 0.000 0.426 163 I N 6.270 126.841 120.570 0.002 0.000 2.287 163 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 163 I C 1.431 177.503 176.117 -0.075 0.000 1.069 163 I CA -0.049 61.226 61.300 -0.040 0.000 1.237 163 I CB 1.515 39.519 38.000 0.006 0.000 1.418 163 I HN 0.952 nan 8.210 nan 0.000 0.481 164 A N 5.617 128.383 122.820 -0.089 0.000 1.903 164 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 164 A C 0.688 178.230 177.584 -0.070 0.000 1.191 164 A CA 1.593 53.591 52.037 -0.066 0.000 0.638 164 A CB -0.170 18.795 19.000 -0.058 0.000 0.823 164 A HN 0.729 nan 8.150 nan 0.000 0.451 165 E N -2.161 117.990 120.200 -0.083 0.000 2.291 165 E HA 0.577 4.927 4.350 -0.001 0.000 0.276 165 E C -1.039 175.401 176.600 -0.266 0.000 0.896 165 E CA -0.221 56.087 56.400 -0.153 0.000 0.774 165 E CB 2.026 31.692 29.700 -0.057 0.000 1.227 165 E HN 0.438 nan 8.360 nan 0.000 0.413 166 A N 2.992 125.572 122.820 -0.400 0.000 2.306 166 A HA 0.743 5.063 4.320 -0.001 0.000 0.314 166 A C -1.393 175.819 177.584 -0.621 0.000 1.164 166 A CA -0.197 51.647 52.037 -0.322 0.000 0.822 166 A CB 0.337 19.246 19.000 -0.151 0.000 1.130 166 A HN 0.580 nan 8.150 nan 0.000 0.496 167 Y N 1.184 121.500 120.300 0.027 0.000 2.581 167 Y HA 0.418 4.967 4.550 -0.001 0.000 0.345 167 Y C -1.798 174.134 175.900 0.053 0.000 1.036 167 Y CA -1.866 56.252 58.100 0.029 0.000 1.042 167 Y CB 1.818 40.287 38.460 0.016 0.000 1.289 167 Y HN 0.477 nan 8.280 nan 0.000 0.471 168 P HA -0.225 nan 4.420 nan 0.000 0.217 168 P C 0.743 178.130 177.300 0.146 0.000 1.158 168 P CA 2.027 65.211 63.100 0.141 0.000 0.887 168 P CB 0.327 32.096 31.700 0.115 0.000 0.792 169 E N -0.715 119.577 120.200 0.153 0.000 2.284 169 E HA -0.190 4.159 4.350 -0.001 0.000 0.200 169 E C 1.455 178.163 176.600 0.180 0.000 1.008 169 E CA 1.183 57.665 56.400 0.136 0.000 0.829 169 E CB -0.930 28.837 29.700 0.112 0.000 0.744 169 E HN 0.420 nan 8.360 nan 0.000 0.491 170 D N -0.128 120.408 120.400 0.228 0.000 2.323 170 D HA 0.031 4.671 4.640 -0.001 0.000 0.209 170 D C 0.233 176.718 176.300 0.309 0.000 0.973 170 D CA 0.258 54.447 54.000 0.315 0.000 0.874 170 D CB 0.052 41.048 40.800 0.327 0.000 0.930 170 D HN -0.005 nan 8.370 nan 0.000 0.521 171 S N -0.021 115.803 115.700 0.207 0.000 2.563 171 S HA 0.413 4.883 4.470 -0.001 0.000 0.284 171 S C 0.759 175.463 174.600 0.174 0.000 1.331 171 S CA 0.370 58.682 58.200 0.186 0.000 1.047 171 S CB 1.215 64.486 63.200 0.118 0.000 0.859 171 S HN 0.463 nan 8.310 nan 0.000 0.514 172 G N 1.075 109.983 108.800 0.181 0.000 2.356 172 G HA2 0.277 4.237 3.960 -0.001 0.000 0.288 172 G HA3 0.277 4.237 3.960 -0.001 0.000 0.288 172 G C -1.287 173.658 174.900 0.074 0.000 1.302 172 G CA -0.883 44.251 45.100 0.058 0.000 0.887 172 G HN 0.596 nan 8.290 nan 0.000 0.521 173 T N 1.270 115.780 114.554 -0.073 0.000 2.743 173 T HA 0.622 4.972 4.350 -0.001 0.000 0.292 173 T C -0.970 173.655 174.700 -0.124 0.000 0.972 173 T CA 0.194 62.283 62.100 -0.019 0.000 0.967 173 T CB 0.225 69.071 68.868 -0.037 0.000 0.926 173 T HN 0.348 nan 8.240 nan 0.000 0.459 174 Y N 1.584 121.895 120.300 0.018 0.000 2.496 174 Y HA 0.658 5.207 4.550 -0.001 0.000 0.331 174 Y C 0.821 176.734 175.900 0.022 0.000 1.140 174 Y CA -0.788 57.336 58.100 0.039 0.000 1.166 174 Y CB 1.741 40.240 38.460 0.065 0.000 1.249 174 Y HN 0.687 nan 8.280 nan 0.000 0.479 175 S N -0.540 115.275 115.700 0.191 0.000 2.552 175 S HA 0.740 5.210 4.470 -0.001 0.000 0.272 175 S C -1.966 172.647 174.600 0.023 0.000 1.150 175 S CA -0.971 57.259 58.200 0.050 0.000 0.849 175 S CB 1.047 64.223 63.200 -0.040 0.000 1.113 175 S HN 0.351 nan 8.310 nan 0.000 0.458 176 V N 1.992 121.821 119.914 -0.141 0.000 2.555 176 V HA 0.642 4.762 4.120 -0.001 0.000 0.302 176 V C -0.340 175.729 176.094 -0.043 0.000 1.038 176 V CA -0.660 61.488 62.300 -0.254 0.000 0.887 176 V CB 1.559 33.153 31.823 -0.383 0.000 0.991 176 V HN 0.999 nan 8.190 nan 0.000 0.434 177 N N 2.609 121.333 118.700 0.041 0.000 2.372 177 N HA 0.717 5.457 4.740 -0.001 0.000 0.285 177 N C -0.753 174.792 175.510 0.058 0.000 1.008 177 N CA -0.269 52.832 53.050 0.085 0.000 0.880 177 N CB 1.773 40.306 38.487 0.077 0.000 1.239 177 N HN 0.928 nan 8.380 nan 0.000 0.484 178 A N 2.282 125.145 122.820 0.073 0.000 2.304 178 A HA 0.643 4.962 4.320 -0.001 0.000 0.314 178 A C -0.298 177.261 177.584 -0.042 0.000 1.187 178 A CA -0.541 51.451 52.037 -0.076 0.000 0.810 178 A CB 0.689 19.516 19.000 -0.287 0.000 1.183 178 A HN 0.676 nan 8.150 nan 0.000 0.487 179 T N 0.467 114.996 114.554 -0.042 0.000 2.906 179 T HA 0.784 5.133 4.350 -0.001 0.000 0.295 179 T C -0.692 173.992 174.700 -0.027 0.000 1.061 179 T CA -0.556 61.530 62.100 -0.023 0.000 1.000 179 T CB 1.762 70.628 68.868 -0.003 0.000 1.103 179 T HN 1.217 nan 8.240 nan 0.000 0.486 180 N N -0.241 118.447 118.700 -0.019 0.000 3.243 180 N HA 0.292 5.032 4.740 -0.001 0.000 0.280 180 N C 1.035 176.541 175.510 -0.007 0.000 1.545 180 N CA -0.111 52.931 53.050 -0.013 0.000 0.854 180 N CB 0.702 39.178 38.487 -0.018 0.000 1.612 180 N HN 0.670 nan 8.380 nan 0.000 0.577 181 S N -1.328 114.369 115.700 -0.004 0.000 2.442 181 S HA -0.128 4.342 4.470 -0.001 0.000 0.236 181 S C 1.496 176.094 174.600 -0.002 0.000 1.007 181 S CA 1.595 59.795 58.200 -0.001 0.000 0.965 181 S CB -0.996 62.205 63.200 0.001 0.000 0.773 181 S HN 0.831 nan 8.310 nan 0.000 0.504 182 V N -3.006 116.905 119.914 -0.005 0.000 3.661 182 V HA 0.717 4.837 4.120 -0.001 0.000 0.271 182 V C 0.826 176.917 176.094 -0.005 0.000 1.315 182 V CA 0.154 62.451 62.300 -0.004 0.000 1.072 182 V CB -0.314 31.507 31.823 -0.005 0.000 0.830 182 V HN 0.679 nan 8.190 nan 0.000 0.443 183 G N 0.769 109.564 108.800 -0.007 0.000 2.451 183 G HA2 0.622 4.581 3.960 -0.001 0.000 0.292 183 G HA3 0.622 4.581 3.960 -0.001 0.000 0.292 183 G C -1.384 173.513 174.900 -0.006 0.000 1.427 183 G CA -0.760 44.337 45.100 -0.005 0.000 0.792 183 G HN 0.598 nan 8.290 nan 0.000 0.498 184 R N -0.992 119.510 120.500 0.003 0.000 2.867 184 R HA 0.922 5.262 4.340 -0.001 0.000 0.268 184 R C -0.875 175.449 176.300 0.040 0.000 1.014 184 R CA -0.708 55.398 56.100 0.011 0.000 0.946 184 R CB 2.044 32.348 30.300 0.006 0.000 1.208 184 R HN 1.638 nan 8.270 nan 0.000 0.477 185 A N 0.630 123.504 122.820 0.090 0.000 2.594 185 A HA 0.703 5.023 4.320 -0.001 0.000 0.295 185 A C -1.307 176.422 177.584 0.241 0.000 1.071 185 A CA -0.687 51.465 52.037 0.192 0.000 0.685 185 A CB 2.474 21.672 19.000 0.331 0.000 1.285 185 A HN 0.662 nan 8.150 nan 0.000 0.405 186 T N 0.977 115.556 114.554 0.042 0.000 2.952 186 T HA 0.621 4.971 4.350 -0.001 0.000 0.305 186 T C -0.891 173.546 174.700 -0.438 0.000 1.064 186 T CA -0.329 61.676 62.100 -0.158 0.000 1.008 186 T CB 1.583 70.375 68.868 -0.127 0.000 1.078 186 T HN 0.946 nan 8.240 nan 0.000 0.459 187 S N 2.334 117.642 115.700 -0.653 0.000 2.659 187 S HA 0.681 5.151 4.470 -0.001 0.000 0.312 187 S C -0.252 174.158 174.600 -0.316 0.000 1.114 187 S CA -0.569 57.265 58.200 -0.610 0.000 1.063 187 S CB 0.576 63.190 63.200 -0.976 0.000 0.996 187 S HN 0.883 nan 8.310 nan 0.000 0.478 188 T N 2.373 116.811 114.554 -0.193 0.000 2.823 188 T HA 0.886 5.235 4.350 -0.001 0.000 0.279 188 T C -0.218 174.452 174.700 -0.049 0.000 0.998 188 T CA -0.457 61.586 62.100 -0.095 0.000 0.994 188 T CB 1.444 70.263 68.868 -0.081 0.000 0.960 188 T HN 0.889 nan 8.240 nan 0.000 0.448 189 A N 2.567 125.395 122.820 0.013 0.000 2.564 189 A HA 0.844 5.163 4.320 -0.001 0.000 0.288 189 A C -0.908 176.730 177.584 0.090 0.000 1.164 189 A CA -0.925 51.131 52.037 0.032 0.000 0.712 189 A CB 1.491 20.504 19.000 0.023 0.000 1.303 189 A HN 0.844 nan 8.150 nan 0.000 0.418 190 E N -0.454 119.792 120.200 0.077 0.000 2.256 190 E HA 0.521 4.870 4.350 -0.001 0.000 0.267 190 E C -1.913 174.748 176.600 0.101 0.000 0.892 190 E CA -0.739 55.728 56.400 0.111 0.000 0.775 190 E CB 2.429 32.172 29.700 0.072 0.000 1.207 190 E HN 0.456 nan 8.360 nan 0.000 0.420 191 L N 3.822 125.136 121.223 0.152 0.000 2.349 191 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 191 L C -1.759 175.173 176.870 0.104 0.000 0.996 191 L CA -0.730 54.168 54.840 0.098 0.000 0.825 191 L CB 1.316 43.416 42.059 0.069 0.000 1.243 191 L HN 0.371 nan 8.230 nan 0.000 0.412 192 L N 6.323 127.583 121.223 0.060 0.000 2.325 192 L HA 0.651 4.990 4.340 -0.001 0.000 0.281 192 L C -1.269 175.625 176.870 0.039 0.000 1.004 192 L CA -0.312 54.561 54.840 0.056 0.000 0.823 192 L CB 1.894 43.978 42.059 0.041 0.000 1.236 192 L HN 0.388 nan 8.230 nan 0.000 0.415 193 V N 5.530 125.473 119.914 0.048 0.000 2.333 193 V HA 0.365 4.485 4.120 -0.001 0.000 0.274 193 V C 0.360 176.472 176.094 0.028 0.000 1.028 193 V CA -0.506 61.811 62.300 0.029 0.000 0.851 193 V CB 0.981 32.828 31.823 0.041 0.000 1.000 193 V HN 0.802 nan 8.190 nan 0.000 0.456 194 Q N 2.111 121.920 119.800 0.014 0.000 2.392 194 Q HA 0.371 4.710 4.340 -0.001 0.000 0.262 194 Q C 0.764 176.779 176.000 0.024 0.000 1.003 194 Q CA 0.428 56.242 55.803 0.017 0.000 0.888 194 Q CB 1.112 29.855 28.738 0.008 0.000 1.260 194 Q HN 0.921 nan 8.270 nan 0.000 0.435 195 G N 1.290 110.107 108.800 0.029 0.000 2.555 195 G HA2 0.174 4.133 3.960 -0.001 0.000 0.292 195 G HA3 0.174 4.133 3.960 -0.001 0.000 0.292 195 G C -0.571 174.346 174.900 0.028 0.000 1.271 195 G CA -0.632 44.489 45.100 0.035 0.000 1.004 195 G HN 0.672 nan 8.290 nan 0.000 0.497 196 E N -0.377 119.842 120.200 0.033 0.000 2.436 196 E HA 0.181 4.531 4.350 -0.001 0.000 0.262 196 E C -0.189 176.423 176.600 0.020 0.000 1.063 196 E CA 0.237 56.654 56.400 0.027 0.000 0.944 196 E CB 0.055 29.773 29.700 0.029 0.000 0.950 196 E HN 0.221 nan 8.360 nan 0.000 0.444 197 T N 0.000 114.564 114.554 0.016 0.000 3.816 197 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 197 T CA 0.000 62.108 62.100 0.013 0.000 1.349 197 T CB 0.000 68.874 68.868 0.010 0.000 0.612 197 T HN 0.000 nan 8.240 nan 0.000 0.658