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 3ou7_1_C DATA FIRST_RESID 4 DATA SEQUENCE SHGLIESQLS YYRARASEYD ATFVPYMDSA APAALERLRA GNIRGDVLEL DATA SEQUENCE ASGTGYWTRH LSGLADRVTA LDGSAEMIAE AGRHGLDNVE FRQQDLFDWT DATA SEQUENCE PDRQWDAVFF AHWLAHVPDD RFEAFWESVR SAVAPGGVVE FVDVTDHERR DATA SEQUENCE LEQQDDSEPE VAVRRTLQDG RSFRIVKVFR SPAELTERLT ALGWSCSVDE DATA SEQUENCE VHPGFLYATC RP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.593 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.201 63.200 0.001 0.000 0.593 5 H N 0.977 120.025 119.070 -0.037 0.000 2.496 5 H HA -0.134 4.422 4.556 -0.001 0.000 0.296 5 H C 1.637 176.957 175.328 -0.013 0.000 1.107 5 H CA 2.202 58.232 56.048 -0.031 0.000 1.263 5 H CB -0.629 29.130 29.762 -0.005 0.000 1.369 5 H HN 0.822 nan 8.280 nan 0.000 0.541 6 G N 0.986 109.647 108.800 -0.230 0.000 2.421 6 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 6 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 6 G C 1.712 176.510 174.900 -0.170 0.000 1.143 6 G CA 0.500 45.456 45.100 -0.240 0.000 0.784 6 G HN 0.405 nan 8.290 nan 0.000 0.541 7 L N 0.764 121.915 121.223 -0.120 0.000 2.131 7 L HA 0.184 4.523 4.340 -0.001 0.000 0.206 7 L C 2.422 179.257 176.870 -0.059 0.000 1.087 7 L CA 0.915 55.714 54.840 -0.069 0.000 0.767 7 L CB -0.465 41.558 42.059 -0.059 0.000 0.917 7 L HN 0.030 nan 8.230 nan 0.000 0.441 8 I N 0.015 120.515 120.570 -0.117 0.000 2.163 8 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 8 I C 2.562 178.689 176.117 0.017 0.000 1.085 8 I CA 1.340 62.592 61.300 -0.080 0.000 1.347 8 I CB -1.173 36.731 38.000 -0.160 0.000 1.044 8 I HN 0.351 nan 8.210 nan 0.000 0.408 9 E N 0.362 120.502 120.200 -0.099 0.000 2.076 9 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 9 E C 2.409 179.034 176.600 0.042 0.000 0.979 9 E CA 1.315 57.686 56.400 -0.048 0.000 0.807 9 E CB -0.259 29.300 29.700 -0.235 0.000 0.761 9 E HN 0.255 nan 8.360 nan 0.000 0.454 10 S N -0.172 115.546 115.700 0.030 0.000 2.383 10 S HA -0.274 4.195 4.470 -0.001 0.000 0.229 10 S C 2.034 176.743 174.600 0.181 0.000 1.030 10 S CA 1.907 60.190 58.200 0.139 0.000 1.002 10 S CB -0.283 62.974 63.200 0.095 0.000 0.829 10 S HN 0.420 nan 8.310 nan 0.000 0.467 11 Q N -0.351 119.531 119.800 0.136 0.000 2.046 11 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 11 Q C 2.174 178.331 176.000 0.262 0.000 0.975 11 Q CA 1.642 57.560 55.803 0.192 0.000 0.836 11 Q CB -0.336 28.533 28.738 0.218 0.000 0.896 11 Q HN 0.545 nan 8.270 nan 0.000 0.428 12 L N 0.392 121.748 121.223 0.222 0.000 2.046 12 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 12 L C 2.198 179.128 176.870 0.099 0.000 1.077 12 L CA 1.951 56.908 54.840 0.195 0.000 0.747 12 L CB -0.896 41.260 42.059 0.161 0.000 0.896 12 L HN 0.142 nan 8.230 nan 0.000 0.432 13 S N -1.205 114.543 115.700 0.081 0.000 2.365 13 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 13 S C 1.861 176.277 174.600 -0.307 0.000 1.039 13 S CA 1.736 59.947 58.200 0.019 0.000 1.033 13 S CB -0.743 62.594 63.200 0.229 0.000 0.887 13 S HN 0.679 nan 8.310 nan 0.000 0.447 14 Y N 1.157 121.061 120.300 -0.660 0.000 2.114 14 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 14 Y C 1.941 177.408 175.900 -0.720 0.000 1.165 14 Y CA 1.460 58.819 58.100 -1.235 0.000 1.148 14 Y CB -0.833 37.116 38.460 -0.851 0.000 0.972 14 Y HN 0.278 nan 8.280 nan 0.000 0.504 15 Y N 0.223 120.264 120.300 -0.433 0.000 2.220 15 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 15 Y C 2.612 178.309 175.900 -0.337 0.000 1.129 15 Y CA 1.723 59.550 58.100 -0.454 0.000 1.161 15 Y CB -0.543 37.764 38.460 -0.255 0.000 0.997 15 Y HN 0.014 nan 8.280 nan 0.000 0.522 16 R N -0.171 120.263 120.500 -0.110 0.000 2.103 16 R HA -0.215 4.124 4.340 -0.001 0.000 0.242 16 R C 2.443 178.662 176.300 -0.136 0.000 1.142 16 R CA 1.495 57.534 56.100 -0.103 0.000 0.960 16 R CB -0.698 29.569 30.300 -0.055 0.000 0.858 16 R HN 0.333 nan 8.270 nan 0.000 0.439 17 A N 0.781 123.472 122.820 -0.215 0.000 1.968 17 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 17 A C 2.082 179.561 177.584 -0.174 0.000 1.169 17 A CA 0.893 52.836 52.037 -0.157 0.000 0.638 17 A CB -0.307 18.601 19.000 -0.153 0.000 0.812 17 A HN 0.198 nan 8.150 nan 0.000 0.446 18 R N -0.322 119.989 120.500 -0.315 0.000 2.235 18 R HA 0.056 4.396 4.340 -0.001 0.000 0.213 18 R C 2.086 178.350 176.300 -0.061 0.000 1.059 18 R CA 0.936 56.890 56.100 -0.244 0.000 0.997 18 R CB -0.317 29.674 30.300 -0.515 0.000 0.884 18 R HN 0.438 nan 8.270 nan 0.000 0.462 19 A N 0.583 123.358 122.820 -0.075 0.000 1.917 19 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 19 A C 2.093 179.683 177.584 0.009 0.000 1.182 19 A CA 2.201 54.214 52.037 -0.041 0.000 0.633 19 A CB -0.684 18.262 19.000 -0.089 0.000 0.819 19 A HN 0.568 nan 8.150 nan 0.000 0.448 20 S N 0.292 115.988 115.700 -0.008 0.000 2.461 20 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 20 S C 1.385 175.999 174.600 0.024 0.000 1.005 20 S CA 1.024 59.223 58.200 -0.001 0.000 0.942 20 S CB -0.373 62.818 63.200 -0.016 0.000 0.776 20 S HN 0.838 nan 8.310 nan 0.000 0.514 21 E N -0.668 119.554 120.200 0.037 0.000 2.481 21 E HA 0.101 4.451 4.350 -0.001 0.000 0.198 21 E C 1.336 177.977 176.600 0.069 0.000 1.027 21 E CA -0.452 55.970 56.400 0.037 0.000 0.900 21 E CB -0.507 29.202 29.700 0.015 0.000 0.993 21 E HN 0.567 nan 8.360 nan 0.000 0.482 22 Y N 2.753 123.049 120.300 -0.008 0.000 2.165 22 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 22 Y C 1.319 177.273 175.900 0.090 0.000 1.155 22 Y CA 2.159 60.281 58.100 0.036 0.000 1.164 22 Y CB 0.088 38.578 38.460 0.050 0.000 0.978 22 Y HN -0.026 nan 8.280 nan 0.000 0.513 23 D N -0.231 120.276 120.400 0.179 0.000 2.378 23 D HA -0.003 4.637 4.640 -0.001 0.000 0.227 23 D C 1.846 178.141 176.300 -0.009 0.000 1.012 23 D CA 0.897 54.944 54.000 0.079 0.000 0.905 23 D CB -0.195 40.654 40.800 0.082 0.000 0.895 23 D HN 0.497 nan 8.370 nan 0.000 0.532 24 A N 0.024 122.834 122.820 -0.016 0.000 2.123 24 A HA -0.012 4.307 4.320 -0.001 0.000 0.214 24 A C 2.087 179.646 177.584 -0.043 0.000 1.152 24 A CA 1.619 53.641 52.037 -0.024 0.000 0.728 24 A CB -0.043 18.948 19.000 -0.014 0.000 0.814 24 A HN 0.313 nan 8.150 nan 0.000 0.464 25 T N -6.718 107.785 114.554 -0.084 0.000 2.980 25 T HA 0.349 4.698 4.350 -0.001 0.000 0.252 25 T C 0.483 175.128 174.700 -0.092 0.000 0.962 25 T CA 0.451 62.495 62.100 -0.093 0.000 0.932 25 T CB -0.144 68.660 68.868 -0.106 0.000 1.188 25 T HN 0.744 nan 8.240 nan 0.000 0.500 26 F N 1.517 121.183 119.950 -0.473 0.000 2.180 26 F HA -0.220 4.307 4.527 -0.000 0.000 0.317 26 F C -0.521 175.044 175.800 -0.391 0.000 0.129 26 F CA -0.094 57.596 58.000 -0.515 0.000 0.910 26 F CB -0.817 38.022 39.000 -0.268 0.000 4.124 26 F HN 0.162 nan 8.300 nan 0.000 0.145 27 V N 4.171 123.521 119.914 -0.941 0.000 2.461 27 V HA 0.309 4.428 4.120 -0.001 0.000 0.275 27 V C -1.986 173.880 176.094 -0.380 0.000 1.047 27 V CA -1.211 60.700 62.300 -0.649 0.000 0.955 27 V CB 1.085 32.359 31.823 -0.916 0.000 0.988 27 V HN 0.488 nan 8.190 nan 0.000 0.471 28 P HA 0.057 nan 4.420 nan 0.000 0.260 28 P C -0.345 176.997 177.300 0.069 0.000 1.185 28 P CA 0.568 63.576 63.100 -0.154 0.000 0.763 28 P CB -0.118 31.563 31.700 -0.032 0.000 0.776 29 Y N -0.060 120.321 120.300 0.135 0.000 4.916 29 Y HA -0.272 4.277 4.550 -0.001 0.000 0.247 29 Y C 1.745 177.661 175.900 0.026 0.000 0.962 29 Y CA 0.898 59.104 58.100 0.177 0.000 1.933 29 Y CB -2.712 35.957 38.460 0.348 0.000 1.451 29 Y HN 0.277 nan 8.280 nan 0.000 0.539 30 M N 0.885 120.511 119.600 0.042 0.000 2.202 30 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 30 M C 1.540 177.780 176.300 -0.100 0.000 1.063 30 M CA 2.233 57.423 55.300 -0.183 0.000 1.097 30 M CB -0.283 32.143 32.600 -0.291 0.000 1.382 30 M HN 0.207 nan 8.290 nan 0.000 0.413 31 D N -0.979 119.443 120.400 0.036 0.000 2.224 31 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 31 D C 1.884 178.178 176.300 -0.010 0.000 0.965 31 D CA 1.234 55.271 54.000 0.063 0.000 0.852 31 D CB -0.061 40.794 40.800 0.091 0.000 0.947 31 D HN 0.382 nan 8.370 nan 0.000 0.494 32 S N 0.337 116.018 115.700 -0.032 0.000 2.406 32 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 32 S C 1.969 176.279 174.600 -0.483 0.000 1.020 32 S CA 0.874 59.009 58.200 -0.107 0.000 0.965 32 S CB 0.176 63.422 63.200 0.077 0.000 0.798 32 S HN 0.331 nan 8.310 nan 0.000 0.488 33 A N 0.749 123.215 122.820 -0.589 0.000 2.195 33 A HA 0.603 4.922 4.320 -0.001 0.000 0.210 33 A C 2.101 179.523 177.584 -0.270 0.000 1.165 33 A CA 0.801 52.379 52.037 -0.766 0.000 0.806 33 A CB -0.491 17.823 19.000 -1.143 0.000 0.847 33 A HN 0.419 nan 8.150 nan 0.000 0.482 34 A N 1.265 124.023 122.820 -0.103 0.000 1.908 34 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 34 A C 0.099 177.724 177.584 0.069 0.000 1.181 34 A CA 1.869 53.963 52.037 0.095 0.000 0.627 34 A CB -1.474 17.607 19.000 0.134 0.000 0.818 34 A HN 0.425 nan 8.150 nan 0.000 0.445 35 P HA -0.076 nan 4.420 nan 0.000 0.217 35 P C 1.670 178.989 177.300 0.030 0.000 1.150 35 P CA 1.850 64.959 63.100 0.014 0.000 0.832 35 P CB -0.098 31.608 31.700 0.010 0.000 0.787 36 A N -0.096 122.748 122.820 0.040 0.000 1.929 36 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 36 A C 2.282 179.913 177.584 0.079 0.000 1.176 36 A CA 1.753 53.833 52.037 0.071 0.000 0.628 36 A CB -1.470 17.615 19.000 0.142 0.000 0.816 36 A HN 0.179 nan 8.150 nan 0.000 0.444 37 A N -0.174 122.738 122.820 0.154 0.000 1.930 37 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 37 A C 2.069 179.761 177.584 0.181 0.000 1.175 37 A CA 1.324 53.530 52.037 0.280 0.000 0.627 37 A CB -0.538 18.768 19.000 0.510 0.000 0.815 37 A HN 0.458 nan 8.150 nan 0.000 0.443 38 L N -0.628 120.678 121.223 0.137 0.000 2.275 38 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 38 L C 2.378 179.215 176.870 -0.055 0.000 1.119 38 L CA 1.108 55.965 54.840 0.029 0.000 0.790 38 L CB -0.480 41.547 42.059 -0.053 0.000 0.919 38 L HN 0.484 nan 8.230 nan 0.000 0.443 39 E N -0.403 119.757 120.200 -0.066 0.000 2.150 39 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 39 E C 2.278 178.772 176.600 -0.177 0.000 0.985 39 E CA 0.556 56.901 56.400 -0.090 0.000 0.814 39 E CB 0.123 29.786 29.700 -0.063 0.000 0.752 39 E HN 0.330 nan 8.360 nan 0.000 0.466 40 R N 0.382 120.685 120.500 -0.328 0.000 2.080 40 R HA -0.020 4.319 4.340 -0.001 0.000 0.222 40 R C 2.421 178.422 176.300 -0.499 0.000 1.107 40 R CA 0.363 56.088 56.100 -0.625 0.000 0.980 40 R CB -0.708 28.751 30.300 -1.401 0.000 0.879 40 R HN 0.158 nan 8.270 nan 0.000 0.439 41 L N 1.439 122.487 121.223 -0.292 0.000 2.089 41 L HA -0.192 4.148 4.340 -0.001 0.000 0.213 41 L C 1.690 178.528 176.870 -0.054 0.000 1.079 41 L CA 1.863 56.691 54.840 -0.020 0.000 0.758 41 L CB -0.113 41.978 42.059 0.055 0.000 0.891 41 L HN 0.021 nan 8.230 nan 0.000 0.433 42 R N -1.135 119.319 120.500 -0.077 0.000 2.356 42 R HA 0.233 4.572 4.340 -0.001 0.000 0.234 42 R C 1.732 178.003 176.300 -0.048 0.000 0.929 42 R CA 0.449 56.518 56.100 -0.051 0.000 1.084 42 R CB -0.151 30.121 30.300 -0.046 0.000 1.105 42 R HN 0.336 nan 8.270 nan 0.000 0.515 43 A N 0.579 123.359 122.820 -0.067 0.000 2.239 43 A HA 0.136 4.455 4.320 -0.001 0.000 0.209 43 A C 1.585 179.157 177.584 -0.020 0.000 1.171 43 A CA 1.096 53.102 52.037 -0.052 0.000 0.768 43 A CB -0.171 18.785 19.000 -0.075 0.000 0.790 43 A HN 0.467 nan 8.150 nan 0.000 0.478 44 G N -1.110 107.686 108.800 -0.007 0.000 2.211 44 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.201 44 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.201 44 G C 0.739 175.656 174.900 0.028 0.000 0.997 44 G CA 0.353 45.459 45.100 0.009 0.000 0.652 44 G HN 0.409 nan 8.290 nan 0.000 0.500 45 N N 0.190 118.914 118.700 0.040 0.000 2.416 45 N HA 0.119 4.859 4.740 -0.001 0.000 0.177 45 N C 0.708 176.263 175.510 0.076 0.000 1.036 45 N CA 0.476 53.567 53.050 0.068 0.000 0.901 45 N CB 0.227 38.769 38.487 0.092 0.000 0.976 45 N HN 0.344 nan 8.380 nan 0.000 0.444 46 I N 3.204 123.808 120.570 0.056 0.000 2.294 46 I HA 0.157 4.327 4.170 -0.001 0.000 0.295 46 I C 0.703 176.843 176.117 0.039 0.000 1.098 46 I CA 0.164 61.492 61.300 0.046 0.000 1.277 46 I CB -0.799 37.200 38.000 -0.002 0.000 1.434 46 I HN 0.199 nan 8.210 nan 0.000 0.498 47 R N 3.393 123.927 120.500 0.057 0.000 2.741 47 R HA 0.692 5.031 4.340 -0.001 0.000 0.274 47 R C 0.271 176.613 176.300 0.069 0.000 1.029 47 R CA -0.225 55.905 56.100 0.050 0.000 0.880 47 R CB 0.498 30.823 30.300 0.042 0.000 1.264 47 R HN 0.545 nan 8.270 nan 0.000 0.465 48 G N 0.828 109.663 108.800 0.059 0.000 2.591 48 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.298 48 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.298 48 G C -1.056 173.902 174.900 0.097 0.000 1.195 48 G CA 0.798 45.940 45.100 0.069 0.000 0.989 48 G HN 0.706 nan 8.290 nan 0.000 0.551 49 D N 0.748 121.234 120.400 0.143 0.000 2.329 49 D HA 0.592 5.231 4.640 -0.001 0.000 0.232 49 D C -0.022 176.505 176.300 0.379 0.000 1.088 49 D CA -0.061 54.089 54.000 0.249 0.000 0.835 49 D CB 1.590 42.519 40.800 0.214 0.000 1.078 49 D HN 0.399 nan 8.370 nan 0.000 0.495 50 V N 3.014 123.096 119.914 0.280 0.000 2.628 50 V HA 0.396 4.515 4.120 -0.001 0.000 0.306 50 V C -0.390 175.594 176.094 -0.183 0.000 1.045 50 V CA -0.953 61.421 62.300 0.122 0.000 0.905 50 V CB 2.077 33.936 31.823 0.060 0.000 0.997 50 V HN 0.325 nan 8.190 nan 0.000 0.436 51 L N 3.947 124.918 121.223 -0.419 0.000 2.307 51 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 51 L C -0.223 176.474 176.870 -0.289 0.000 1.023 51 L CA 0.210 54.614 54.840 -0.727 0.000 0.810 51 L CB 1.427 42.760 42.059 -1.210 0.000 1.231 51 L HN 0.819 nan 8.230 nan 0.000 0.423 52 E N 5.057 125.110 120.200 -0.246 0.000 2.171 52 E HA 0.480 4.830 4.350 -0.001 0.000 0.271 52 E C -1.611 174.865 176.600 -0.206 0.000 0.916 52 E CA -0.657 55.701 56.400 -0.070 0.000 0.774 52 E CB 1.163 30.890 29.700 0.046 0.000 1.128 52 E HN 0.685 nan 8.360 nan 0.000 0.403 53 L N 3.135 124.239 121.223 -0.199 0.000 2.309 53 L HA 0.569 4.908 4.340 -0.001 0.000 0.282 53 L C 0.269 176.857 176.870 -0.470 0.000 1.036 53 L CA -0.698 53.854 54.840 -0.481 0.000 0.806 53 L CB 1.636 43.315 42.059 -0.634 0.000 1.220 53 L HN 0.893 nan 8.230 nan 0.000 0.429 54 A N 1.713 124.136 122.820 -0.662 0.000 2.578 54 A HA -0.174 4.146 4.320 -0.001 0.000 0.298 54 A C 1.317 178.770 177.584 -0.218 0.000 1.472 54 A CA 0.750 52.442 52.037 -0.576 0.000 0.734 54 A CB -1.832 16.729 19.000 -0.733 0.000 1.091 54 A HN 0.943 nan 8.150 nan 0.000 0.426 55 S N -0.467 115.159 115.700 -0.124 0.000 2.515 55 S HA 0.333 4.802 4.470 -0.001 0.000 0.231 55 S C 2.398 177.044 174.600 0.075 0.000 0.987 55 S CA 1.108 59.356 58.200 0.080 0.000 0.936 55 S CB -0.566 62.742 63.200 0.180 0.000 0.766 55 S HN 2.638 nan 8.310 nan 0.000 0.528 56 G N 2.264 111.007 108.800 -0.094 0.000 2.672 56 G HA2 -0.451 3.508 3.960 -0.001 0.000 0.324 56 G HA3 -0.451 3.508 3.960 -0.001 0.000 0.324 56 G C 0.925 175.744 174.900 -0.135 0.000 1.286 56 G CA 1.783 46.758 45.100 -0.208 0.000 1.004 56 G HN 1.183 nan 8.290 nan 0.000 0.548 57 T N -1.458 113.038 114.554 -0.096 0.000 3.129 57 T HA 0.461 4.811 4.350 -0.001 0.000 0.251 57 T C 2.087 176.912 174.700 0.207 0.000 1.117 57 T CA 1.391 63.503 62.100 0.020 0.000 1.034 57 T CB 0.155 69.084 68.868 0.101 0.000 0.968 57 T HN 2.728 nan 8.240 nan 0.000 0.526 58 G N 0.434 109.376 108.800 0.235 0.000 2.159 58 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.227 58 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.227 58 G C 0.290 175.240 174.900 0.083 0.000 0.986 58 G CA 0.242 45.495 45.100 0.254 0.000 0.651 58 G HN 0.531 nan 8.290 nan 0.000 0.523 59 Y N -0.068 120.250 120.300 0.031 0.000 2.081 59 Y HA -0.138 4.411 4.550 -0.001 0.000 0.280 59 Y C 2.493 178.279 175.900 -0.190 0.000 1.163 59 Y CA 2.903 60.891 58.100 -0.188 0.000 1.135 59 Y CB -0.204 38.161 38.460 -0.159 0.000 0.970 59 Y HN 0.375 nan 8.280 nan 0.000 0.498 60 W N -0.307 121.260 121.300 0.446 0.000 2.518 60 W HA -0.064 4.596 4.660 -0.000 0.000 0.273 60 W C 2.459 179.031 176.519 0.088 0.000 1.247 60 W CA 1.470 59.030 57.345 0.360 0.000 1.288 60 W CB -0.614 29.177 29.460 0.552 0.000 1.107 60 W HN -0.081 nan 8.180 nan 0.000 0.586 61 T N 0.098 114.800 114.554 0.248 0.000 2.833 61 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 61 T C 1.678 176.351 174.700 -0.044 0.000 1.054 61 T CA 1.227 63.396 62.100 0.115 0.000 1.135 61 T CB -0.261 68.719 68.868 0.186 0.000 0.869 61 T HN 0.164 nan 8.240 nan 0.000 0.466 62 R N 0.124 120.487 120.500 -0.229 0.000 2.081 62 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 62 R C 2.488 178.599 176.300 -0.315 0.000 1.131 62 R CA 1.297 57.170 56.100 -0.379 0.000 0.960 62 R CB -0.302 29.591 30.300 -0.680 0.000 0.856 62 R HN 0.544 nan 8.270 nan 0.000 0.436 63 H N 0.307 119.267 119.070 -0.184 0.000 2.395 63 H HA -0.016 4.540 4.556 -0.001 0.000 0.299 63 H C 2.228 177.504 175.328 -0.086 0.000 1.070 63 H CA 1.035 57.003 56.048 -0.133 0.000 1.356 63 H CB 0.004 29.709 29.762 -0.094 0.000 1.401 63 H HN 0.175 nan 8.280 nan 0.000 0.524 64 L N 0.066 121.319 121.223 0.050 0.000 2.093 64 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 64 L C 2.777 179.637 176.870 -0.017 0.000 1.085 64 L CA 1.039 55.872 54.840 -0.012 0.000 0.755 64 L CB -0.408 41.635 42.059 -0.027 0.000 0.904 64 L HN 0.191 nan 8.230 nan 0.000 0.435 65 S N 0.342 116.022 115.700 -0.034 0.000 2.383 65 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 65 S C 1.991 176.572 174.600 -0.032 0.000 1.030 65 S CA 1.518 59.693 58.200 -0.042 0.000 1.002 65 S CB -0.405 62.760 63.200 -0.059 0.000 0.829 65 S HN 0.514 nan 8.310 nan 0.000 0.467 66 G N 0.728 109.508 108.800 -0.033 0.000 2.443 66 G HA2 0.015 3.975 3.960 -0.001 0.000 0.219 66 G HA3 0.015 3.975 3.960 -0.001 0.000 0.219 66 G C 1.368 176.265 174.900 -0.005 0.000 1.131 66 G CA 0.724 45.812 45.100 -0.021 0.000 0.775 66 G HN 0.541 nan 8.290 nan 0.000 0.547 67 L N 0.033 121.256 121.223 0.001 0.000 2.298 67 L HA 0.376 4.715 4.340 -0.001 0.000 0.209 67 L C 1.746 178.622 176.870 0.009 0.000 1.084 67 L CA 0.185 55.028 54.840 0.004 0.000 0.816 67 L CB -0.067 41.993 42.059 0.002 0.000 0.967 67 L HN 0.219 nan 8.230 nan 0.000 0.460 68 A N -0.443 122.382 122.820 0.009 0.000 2.269 68 A HA 0.252 4.572 4.320 -0.001 0.000 0.319 68 A C 0.317 177.914 177.584 0.020 0.000 1.110 68 A CA -0.520 51.530 52.037 0.023 0.000 0.847 68 A CB 0.516 19.534 19.000 0.028 0.000 1.161 68 A HN 0.081 nan 8.150 nan 0.000 0.497 69 D N -0.076 120.343 120.400 0.031 0.000 2.123 69 D HA 0.005 4.645 4.640 -0.001 0.000 0.200 69 D C 0.385 176.700 176.300 0.026 0.000 0.976 69 D CA 1.344 55.359 54.000 0.025 0.000 0.831 69 D CB 0.139 40.955 40.800 0.028 0.000 0.974 69 D HN 0.473 nan 8.370 nan 0.000 0.469 70 R N -0.234 120.293 120.500 0.045 0.000 2.604 70 R HA 0.533 4.873 4.340 -0.001 0.000 0.281 70 R C -1.377 174.955 176.300 0.052 0.000 1.020 70 R CA -0.522 55.606 56.100 0.046 0.000 0.899 70 R CB 3.082 33.425 30.300 0.071 0.000 1.205 70 R HN -0.210 nan 8.270 nan 0.000 0.450 71 V N 1.657 121.566 119.914 -0.008 0.000 2.555 71 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 71 V C -0.291 175.740 176.094 -0.104 0.000 1.038 71 V CA -0.674 61.593 62.300 -0.055 0.000 0.887 71 V CB 2.213 33.971 31.823 -0.108 0.000 0.991 71 V HN 0.744 nan 8.190 nan 0.000 0.434 72 T N 3.888 118.362 114.554 -0.134 0.000 2.770 72 T HA 0.715 5.064 4.350 -0.001 0.000 0.283 72 T C -0.151 174.371 174.700 -0.297 0.000 0.988 72 T CA -0.281 61.709 62.100 -0.184 0.000 0.957 72 T CB 1.430 70.261 68.868 -0.061 0.000 0.930 72 T HN 0.942 nan 8.240 nan 0.000 0.443 73 A N 4.295 126.935 122.820 -0.299 0.000 2.319 73 A HA 0.788 5.108 4.320 -0.001 0.000 0.310 73 A C -0.652 176.856 177.584 -0.127 0.000 1.152 73 A CA -0.722 51.183 52.037 -0.220 0.000 0.783 73 A CB 0.555 19.425 19.000 -0.217 0.000 1.184 73 A HN 0.831 nan 8.150 nan 0.000 0.474 74 L N 1.792 122.874 121.223 -0.235 0.000 2.317 74 L HA 0.659 4.999 4.340 -0.001 0.000 0.281 74 L C -0.605 176.074 176.870 -0.318 0.000 1.024 74 L CA -0.581 54.083 54.840 -0.292 0.000 0.810 74 L CB 1.912 43.662 42.059 -0.514 0.000 1.240 74 L HN 0.815 nan 8.230 nan 0.000 0.427 75 D N 0.580 120.824 120.400 -0.261 0.000 2.857 75 D HA 0.377 5.017 4.640 -0.001 0.000 0.227 75 D C 0.817 176.952 176.300 -0.275 0.000 1.192 75 D CA -0.352 53.461 54.000 -0.312 0.000 0.857 75 D CB 2.212 42.876 40.800 -0.226 0.000 1.645 75 D HN 0.545 nan 8.370 nan 0.000 0.482 76 G N 1.061 109.678 108.800 -0.305 0.000 2.498 76 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.219 76 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.219 76 G C 0.536 175.365 174.900 -0.118 0.000 1.119 76 G CA 0.513 45.499 45.100 -0.189 0.000 0.766 76 G HN 0.329 nan 8.290 nan 0.000 0.552 77 S N -0.474 115.144 115.700 -0.135 0.000 2.530 77 S HA 0.603 5.072 4.470 -0.001 0.000 0.322 77 S C 1.159 175.692 174.600 -0.111 0.000 1.085 77 S CA 0.117 58.254 58.200 -0.104 0.000 1.096 77 S CB 1.441 64.574 63.200 -0.113 0.000 0.988 77 S HN 0.345 nan 8.310 nan 0.000 0.466 78 A N 4.324 127.093 122.820 -0.084 0.000 2.067 78 A HA 0.040 4.359 4.320 -0.001 0.000 0.219 78 A C 1.660 179.180 177.584 -0.106 0.000 1.158 78 A CA 1.347 53.331 52.037 -0.088 0.000 0.661 78 A CB -0.495 18.471 19.000 -0.057 0.000 0.801 78 A HN 0.821 nan 8.150 nan 0.000 0.452 79 E N -0.565 119.577 120.200 -0.097 0.000 2.106 79 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 79 E C 1.979 178.497 176.600 -0.136 0.000 0.984 79 E CA 1.128 57.468 56.400 -0.101 0.000 0.806 79 E CB -0.284 29.368 29.700 -0.080 0.000 0.750 79 E HN 0.433 nan 8.360 nan 0.000 0.458 80 M N -0.085 119.420 119.600 -0.158 0.000 2.132 80 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 80 M C 2.304 178.450 176.300 -0.257 0.000 1.065 80 M CA 1.279 56.460 55.300 -0.198 0.000 1.122 80 M CB -0.591 31.878 32.600 -0.218 0.000 1.365 80 M HN 0.155 nan 8.290 nan 0.000 0.411 81 I N 0.045 120.450 120.570 -0.275 0.000 2.286 81 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 81 I C 2.489 178.342 176.117 -0.441 0.000 1.115 81 I CA 1.138 62.178 61.300 -0.433 0.000 1.392 81 I CB -0.420 37.411 38.000 -0.282 0.000 1.065 81 I HN 0.205 nan 8.210 nan 0.000 0.418 82 A N 0.212 122.875 122.820 -0.262 0.000 1.930 82 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 82 A C 2.211 179.665 177.584 -0.217 0.000 1.175 82 A CA 1.239 53.152 52.037 -0.207 0.000 0.627 82 A CB -0.331 18.590 19.000 -0.132 0.000 0.815 82 A HN 0.317 nan 8.150 nan 0.000 0.443 83 E N 0.216 120.291 120.200 -0.208 0.000 2.051 83 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 83 E C 2.309 178.750 176.600 -0.265 0.000 0.991 83 E CA 1.292 57.574 56.400 -0.197 0.000 0.799 83 E CB -0.703 28.916 29.700 -0.135 0.000 0.748 83 E HN 0.569 nan 8.360 nan 0.000 0.449 84 A N 1.291 123.927 122.820 -0.307 0.000 2.024 84 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 84 A C 2.463 179.905 177.584 -0.237 0.000 1.164 84 A CA 1.740 53.627 52.037 -0.250 0.000 0.643 84 A CB -1.058 17.636 19.000 -0.510 0.000 0.806 84 A HN 0.335 nan 8.150 nan 0.000 0.451 85 G N 0.646 109.242 108.800 -0.340 0.000 2.450 85 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 85 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 85 G C 1.601 176.433 174.900 -0.112 0.000 1.130 85 G CA 1.006 46.014 45.100 -0.153 0.000 0.760 85 G HN 0.796 nan 8.290 nan 0.000 0.557 86 R N -0.355 120.012 120.500 -0.222 0.000 2.328 86 R HA 0.025 4.365 4.340 -0.001 0.000 0.207 86 R C 1.513 177.674 176.300 -0.233 0.000 1.056 86 R CA 1.041 57.004 56.100 -0.227 0.000 1.016 86 R CB -0.565 29.581 30.300 -0.257 0.000 0.872 86 R HN 0.368 nan 8.270 nan 0.000 0.471 87 H N 0.812 119.870 119.070 -0.020 0.000 2.555 87 H HA 0.109 4.665 4.556 -0.001 0.000 0.269 87 H C 1.070 176.395 175.328 -0.005 0.000 0.988 87 H CA 0.834 56.870 56.048 -0.021 0.000 1.178 87 H CB 0.228 29.978 29.762 -0.021 0.000 1.373 87 H HN 0.560 nan 8.280 nan 0.000 0.588 88 G N 1.554 110.412 108.800 0.095 0.000 2.323 88 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.292 88 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.292 88 G C 0.071 175.016 174.900 0.076 0.000 1.040 88 G CA 0.018 45.159 45.100 0.068 0.000 0.942 88 G HN 0.317 nan 8.290 nan 0.000 0.506 89 L N 0.228 121.517 121.223 0.111 0.000 2.369 89 L HA 0.245 4.585 4.340 -0.001 0.000 0.279 89 L C 1.123 178.014 176.870 0.035 0.000 1.108 89 L CA -0.734 54.142 54.840 0.061 0.000 0.852 89 L CB 0.662 42.759 42.059 0.063 0.000 1.169 89 L HN 0.067 nan 8.230 nan 0.000 0.452 90 D N 1.720 122.129 120.400 0.014 0.000 2.269 90 D HA -0.107 4.532 4.640 -0.001 0.000 0.208 90 D C 1.110 177.407 176.300 -0.005 0.000 0.963 90 D CA 1.051 55.056 54.000 0.009 0.000 0.864 90 D CB 0.142 40.944 40.800 0.005 0.000 0.936 90 D HN 0.628 nan 8.370 nan 0.000 0.505 91 N N 0.309 118.998 118.700 -0.018 0.000 2.273 91 N HA 0.015 4.755 4.740 -0.001 0.000 0.231 91 N C -0.512 174.962 175.510 -0.060 0.000 1.134 91 N CA -0.116 52.918 53.050 -0.026 0.000 0.856 91 N CB 0.460 38.938 38.487 -0.016 0.000 1.068 91 N HN -0.144 nan 8.380 nan 0.000 0.510 92 V N 0.483 120.337 119.914 -0.100 0.000 2.495 92 V HA 0.363 4.482 4.120 -0.001 0.000 0.298 92 V C -0.308 175.622 176.094 -0.275 0.000 1.031 92 V CA -0.930 61.231 62.300 -0.233 0.000 0.871 92 V CB 2.117 33.730 31.823 -0.350 0.000 0.988 92 V HN 0.273 nan 8.190 nan 0.000 0.432 93 E N 3.598 123.613 120.200 -0.309 0.000 2.176 93 E HA 0.547 4.897 4.350 -0.001 0.000 0.267 93 E C -1.743 174.642 176.600 -0.359 0.000 0.893 93 E CA -0.548 55.720 56.400 -0.219 0.000 0.761 93 E CB 1.302 30.964 29.700 -0.063 0.000 1.133 93 E HN 0.473 nan 8.360 nan 0.000 0.409 94 F N 2.932 122.873 119.950 -0.015 0.000 2.399 94 F HA 0.528 5.054 4.527 -0.001 0.000 0.334 94 F C 0.503 176.276 175.800 -0.044 0.000 1.097 94 F CA -0.509 57.466 58.000 -0.041 0.000 1.076 94 F CB 1.457 40.432 39.000 -0.042 0.000 1.162 94 F HN 0.310 nan 8.300 nan 0.000 0.495 95 R N 1.265 121.834 120.500 0.115 0.000 2.651 95 R HA 0.296 4.636 4.340 -0.001 0.000 0.278 95 R C -1.272 175.017 176.300 -0.017 0.000 1.010 95 R CA -1.132 54.991 56.100 0.039 0.000 0.896 95 R CB 2.422 32.729 30.300 0.012 0.000 1.211 95 R HN 0.618 nan 8.270 nan 0.000 0.456 96 Q N 2.311 122.097 119.800 -0.024 0.000 2.286 96 Q HA 0.158 4.498 4.340 -0.001 0.000 0.257 96 Q C -1.142 174.810 176.000 -0.080 0.000 0.941 96 Q CA -0.022 55.744 55.803 -0.061 0.000 0.912 96 Q CB 1.082 29.797 28.738 -0.040 0.000 1.192 96 Q HN 0.448 nan 8.270 nan 0.000 0.410 97 Q N 2.930 122.644 119.800 -0.143 0.000 2.364 97 Q HA 0.153 4.493 4.340 -0.001 0.000 0.251 97 Q C -2.077 173.797 176.000 -0.210 0.000 0.927 97 Q CA -0.574 55.131 55.803 -0.162 0.000 0.924 97 Q CB 1.501 30.084 28.738 -0.259 0.000 1.419 97 Q HN 0.651 nan 8.270 nan 0.000 0.427 98 D N 4.216 124.560 120.400 -0.094 0.000 2.338 98 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 98 D C 0.463 176.704 176.300 -0.099 0.000 1.237 98 D CA 0.135 54.097 54.000 -0.063 0.000 0.883 98 D CB 0.788 41.634 40.800 0.077 0.000 1.087 98 D HN 0.814 nan 8.370 nan 0.000 0.485 99 L N 3.212 124.231 121.223 -0.342 0.000 2.551 99 L HA -0.065 4.275 4.340 -0.001 0.000 0.228 99 L C 1.208 178.033 176.870 -0.074 0.000 1.153 99 L CA 0.342 54.960 54.840 -0.370 0.000 0.851 99 L CB -0.245 41.338 42.059 -0.793 0.000 0.959 99 L HN 0.391 nan 8.230 nan 0.000 0.451 100 F N -0.940 119.141 119.950 0.219 0.000 2.765 100 F HA 0.081 4.607 4.527 -0.001 0.000 0.302 100 F C 0.646 176.572 175.800 0.211 0.000 1.111 100 F CA -0.098 58.044 58.000 0.236 0.000 1.359 100 F CB -0.018 39.095 39.000 0.190 0.000 1.097 100 F HN -0.026 nan 8.300 nan 0.000 0.577 101 D N -0.485 120.115 120.400 0.334 0.000 2.621 101 D HA 0.123 4.763 4.640 -0.001 0.000 0.274 101 D C -1.648 174.820 176.300 0.281 0.000 1.215 101 D CA -0.086 54.071 54.000 0.262 0.000 0.810 101 D CB 0.134 41.056 40.800 0.203 0.000 1.248 101 D HN 0.064 nan 8.370 nan 0.000 0.517 102 W N 2.704 124.035 121.300 0.052 0.000 3.259 102 W HA 0.534 5.193 4.660 -0.001 0.000 0.331 102 W C -1.710 174.813 176.519 0.006 0.000 1.144 102 W CA -0.695 56.654 57.345 0.007 0.000 1.227 102 W CB 1.141 30.577 29.460 -0.041 0.000 1.371 102 W HN 0.077 nan 8.180 nan 0.000 0.491 103 T N 4.398 118.596 114.554 -0.593 0.000 2.886 103 T HA 0.676 5.025 4.350 -0.001 0.000 0.292 103 T C -2.689 171.556 174.700 -0.759 0.000 1.012 103 T CA -1.802 59.824 62.100 -0.791 0.000 0.982 103 T CB 2.051 70.720 68.868 -0.332 0.000 1.018 103 T HN 0.324 nan 8.240 nan 0.000 0.451 104 P HA 0.423 nan 4.420 nan 0.000 0.276 104 P C -0.240 177.043 177.300 -0.028 0.000 1.252 104 P CA -0.332 62.676 63.100 -0.155 0.000 0.802 104 P CB 1.032 32.779 31.700 0.078 0.000 1.035 105 D N -0.503 119.958 120.400 0.101 0.000 2.355 105 D HA 0.049 4.688 4.640 -0.001 0.000 0.206 105 D C 1.181 177.456 176.300 -0.043 0.000 1.010 105 D CA 0.756 54.770 54.000 0.023 0.000 0.875 105 D CB 0.896 41.725 40.800 0.048 0.000 0.966 105 D HN 0.503 nan 8.370 nan 0.000 0.512 106 R N -0.704 119.736 120.500 -0.099 0.000 3.176 106 R HA 0.617 4.957 4.340 -0.001 0.000 0.247 106 R C -0.726 175.345 176.300 -0.382 0.000 1.382 106 R CA -0.803 55.117 56.100 -0.299 0.000 1.040 106 R CB 1.298 31.319 30.300 -0.465 0.000 1.426 106 R HN -0.280 nan 8.270 nan 0.000 0.485 107 Q N -0.585 118.880 119.800 -0.557 0.000 2.397 107 Q HA 0.423 4.763 4.340 -0.001 0.000 0.275 107 Q C -1.437 174.363 176.000 -0.334 0.000 1.090 107 Q CA -0.801 54.882 55.803 -0.200 0.000 0.809 107 Q CB 2.790 31.484 28.738 -0.075 0.000 1.362 107 Q HN 0.400 nan 8.270 nan 0.000 0.431 108 W N 0.449 121.791 121.300 0.069 0.000 2.850 108 W HA 0.260 4.920 4.660 -0.001 0.000 0.349 108 W C 0.330 176.894 176.519 0.075 0.000 1.133 108 W CA -0.510 56.877 57.345 0.069 0.000 1.117 108 W CB 1.285 30.793 29.460 0.081 0.000 1.442 108 W HN 0.718 nan 8.180 nan 0.000 0.575 109 D N 0.836 121.415 120.400 0.298 0.000 2.178 109 D HA 0.071 4.711 4.640 -0.001 0.000 0.202 109 D C 0.450 176.875 176.300 0.208 0.000 0.974 109 D CA 1.151 55.268 54.000 0.196 0.000 0.841 109 D CB 0.422 41.308 40.800 0.143 0.000 0.953 109 D HN 0.199 nan 8.370 nan 0.000 0.478 110 A N 0.208 123.171 122.820 0.238 0.000 2.486 110 A HA 0.538 4.858 4.320 -0.001 0.000 0.300 110 A C -0.941 176.763 177.584 0.201 0.000 1.048 110 A CA -0.597 51.565 52.037 0.209 0.000 0.696 110 A CB 2.029 21.129 19.000 0.165 0.000 1.278 110 A HN -0.098 nan 8.150 nan 0.000 0.405 111 V N 1.859 121.890 119.914 0.196 0.000 2.459 111 V HA 0.645 4.765 4.120 -0.001 0.000 0.295 111 V C -0.854 175.315 176.094 0.125 0.000 1.029 111 V CA -0.330 62.056 62.300 0.142 0.000 0.874 111 V CB 1.167 33.102 31.823 0.186 0.000 0.985 111 V HN 0.801 nan 8.190 nan 0.000 0.438 112 F N 6.522 126.435 119.950 -0.061 0.000 2.556 112 F HA 0.874 5.400 4.527 -0.001 0.000 0.314 112 F C -1.114 174.633 175.800 -0.088 0.000 1.106 112 F CA -1.328 56.564 58.000 -0.181 0.000 0.911 112 F CB 1.774 40.708 39.000 -0.111 0.000 1.190 112 F HN 0.461 nan 8.300 nan 0.000 0.448 113 F N 2.940 122.265 119.950 -1.042 0.000 2.591 113 F HA 0.882 5.408 4.527 -0.001 0.000 0.309 113 F C -1.114 174.018 175.800 -1.113 0.000 1.098 113 F CA -1.408 56.112 58.000 -0.801 0.000 0.937 113 F CB 1.189 39.970 39.000 -0.365 0.000 1.250 113 F HN 0.632 nan 8.300 nan 0.000 0.447 114 A N 1.461 123.973 122.820 -0.513 0.000 2.318 114 A HA 0.687 5.006 4.320 -0.001 0.000 0.317 114 A C -0.282 177.277 177.584 -0.042 0.000 1.159 114 A CA -0.653 51.090 52.037 -0.490 0.000 0.799 114 A CB 0.065 18.663 19.000 -0.669 0.000 1.194 114 A HN 1.096 nan 8.150 nan 0.000 0.479 115 H N 0.400 119.495 119.070 0.041 0.000 2.899 115 H HA -0.164 4.391 4.556 -0.001 0.000 0.282 115 H C 0.634 176.086 175.328 0.207 0.000 1.198 115 H CA 1.619 57.730 56.048 0.105 0.000 1.140 115 H CB -1.059 28.807 29.762 0.173 0.000 1.317 115 H HN 0.948 nan 8.280 nan 0.000 0.375 116 W N 0.596 121.884 121.300 -0.021 0.000 2.644 116 W HA -0.009 4.651 4.660 -0.001 0.000 0.279 116 W C 1.816 178.181 176.519 -0.257 0.000 1.164 116 W CA 0.567 57.841 57.345 -0.119 0.000 1.457 116 W CB -0.369 28.884 29.460 -0.345 0.000 1.087 116 W HN 0.176 nan 8.180 nan 0.000 0.573 117 L N 2.701 123.648 121.223 -0.461 0.000 2.079 117 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 117 L C 2.537 179.093 176.870 -0.524 0.000 1.081 117 L CA 2.680 57.142 54.840 -0.630 0.000 0.752 117 L CB -1.212 40.626 42.059 -0.370 0.000 0.896 117 L HN 0.029 nan 8.230 nan 0.000 0.433 118 A N -1.813 120.721 122.820 -0.477 0.000 2.131 118 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 118 A C 1.628 178.832 177.584 -0.633 0.000 1.158 118 A CA 1.460 53.191 52.037 -0.510 0.000 0.665 118 A CB -0.853 17.804 19.000 -0.572 0.000 0.795 118 A HN 0.694 nan 8.150 nan 0.000 0.460 119 H N -1.390 117.407 119.070 -0.455 0.000 2.517 119 H HA 0.283 4.838 4.556 -0.001 0.000 0.282 119 H C -0.536 174.460 175.328 -0.553 0.000 1.023 119 H CA 0.039 55.813 56.048 -0.456 0.000 1.169 119 H CB 0.013 29.493 29.762 -0.469 0.000 1.454 119 H HN 0.177 nan 8.280 nan 0.000 0.556 120 V N 5.604 125.210 119.914 -0.514 0.000 2.328 120 V HA 0.181 4.301 4.120 -0.001 0.000 0.278 120 V C -1.921 174.132 176.094 -0.069 0.000 1.021 120 V CA -1.594 60.545 62.300 -0.268 0.000 0.838 120 V CB 2.008 33.544 31.823 -0.479 0.000 0.999 120 V HN 0.111 nan 8.190 nan 0.000 0.447 121 P HA 0.182 nan 4.420 nan 0.000 0.274 121 P C 0.212 177.538 177.300 0.044 0.000 1.231 121 P CA -0.241 62.836 63.100 -0.038 0.000 0.790 121 P CB 1.143 32.791 31.700 -0.086 0.000 0.951 122 D N 0.732 121.136 120.400 0.007 0.000 2.203 122 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 122 D C 1.164 177.513 176.300 0.081 0.000 0.997 122 D CA 1.586 55.589 54.000 0.004 0.000 0.863 122 D CB -0.346 40.410 40.800 -0.073 0.000 0.928 122 D HN 0.565 nan 8.370 nan 0.000 0.458 123 D N -0.806 119.628 120.400 0.056 0.000 2.339 123 D HA -0.027 4.612 4.640 -0.001 0.000 0.217 123 D C 1.330 177.692 176.300 0.104 0.000 1.050 123 D CA 0.058 54.099 54.000 0.069 0.000 0.856 123 D CB -0.115 40.701 40.800 0.026 0.000 0.922 123 D HN 0.101 nan 8.370 nan 0.000 0.518 124 R N -1.266 119.316 120.500 0.136 0.000 2.437 124 R HA 0.221 4.561 4.340 -0.001 0.000 0.257 124 R C 1.123 177.638 176.300 0.358 0.000 0.927 124 R CA -0.320 55.902 56.100 0.202 0.000 1.078 124 R CB -0.049 30.299 30.300 0.079 0.000 1.161 124 R HN 0.037 nan 8.270 nan 0.000 0.529 125 F N 2.089 122.164 119.950 0.207 0.000 2.113 125 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 125 F C 2.307 178.378 175.800 0.452 0.000 1.103 125 F CA 1.846 60.035 58.000 0.316 0.000 1.248 125 F CB 0.146 39.270 39.000 0.207 0.000 0.999 125 F HN -0.011 nan 8.300 nan 0.000 0.475 126 E N 0.244 120.754 120.200 0.518 0.000 2.051 126 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 126 E C 2.219 179.002 176.600 0.306 0.000 0.991 126 E CA 1.241 57.878 56.400 0.394 0.000 0.799 126 E CB -0.368 29.519 29.700 0.312 0.000 0.748 126 E HN 0.440 nan 8.360 nan 0.000 0.449 127 A N 0.488 123.470 122.820 0.270 0.000 1.930 127 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 127 A C 2.017 179.721 177.584 0.201 0.000 1.175 127 A CA 1.225 53.388 52.037 0.211 0.000 0.627 127 A CB -0.901 18.221 19.000 0.203 0.000 0.815 127 A HN 0.538 nan 8.150 nan 0.000 0.443 128 F N -0.786 119.230 119.950 0.110 0.000 2.126 128 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 128 F C 1.884 177.600 175.800 -0.140 0.000 1.096 128 F CA 1.659 59.648 58.000 -0.020 0.000 1.255 128 F CB -0.547 38.368 39.000 -0.141 0.000 0.997 128 F HN 0.393 nan 8.300 nan 0.000 0.479 129 W N 1.030 122.215 121.300 -0.191 0.000 2.467 129 W HA -0.048 4.611 4.660 -0.001 0.000 0.275 129 W C 2.360 178.898 176.519 0.033 0.000 1.239 129 W CA 1.249 58.465 57.345 -0.215 0.000 1.266 129 W CB -0.348 28.989 29.460 -0.205 0.000 1.112 129 W HN 0.072 nan 8.180 nan 0.000 0.576 130 E N -0.321 120.007 120.200 0.214 0.000 2.051 130 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 130 E C 2.167 178.754 176.600 -0.023 0.000 0.991 130 E CA 1.766 58.239 56.400 0.123 0.000 0.799 130 E CB -0.502 29.247 29.700 0.082 0.000 0.748 130 E HN 0.057 nan 8.360 nan 0.000 0.449 131 S N 0.298 115.890 115.700 -0.181 0.000 2.368 131 S HA -0.119 4.351 4.470 -0.001 0.000 0.224 131 S C 2.196 176.549 174.600 -0.413 0.000 1.029 131 S CA 0.786 58.721 58.200 -0.442 0.000 0.988 131 S CB -0.099 62.683 63.200 -0.698 0.000 0.838 131 S HN 0.052 nan 8.310 nan 0.000 0.462 132 V N 2.269 121.977 119.914 -0.344 0.000 2.287 132 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 132 V C 2.533 178.756 176.094 0.215 0.000 1.053 132 V CA 2.022 64.233 62.300 -0.149 0.000 1.027 132 V CB -0.674 30.824 31.823 -0.542 0.000 0.646 132 V HN 0.441 nan 8.190 nan 0.000 0.447 133 R N 0.552 121.291 120.500 0.399 0.000 2.091 133 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 133 R C 2.473 178.847 176.300 0.124 0.000 1.136 133 R CA 2.053 58.378 56.100 0.375 0.000 0.959 133 R CB -0.481 29.953 30.300 0.222 0.000 0.856 133 R HN 0.558 nan 8.270 nan 0.000 0.437 134 S N -0.519 115.202 115.700 0.035 0.000 2.515 134 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 134 S C 1.697 176.318 174.600 0.036 0.000 0.987 134 S CA 0.746 58.938 58.200 -0.014 0.000 0.936 134 S CB 0.083 63.233 63.200 -0.083 0.000 0.766 134 S HN 0.488 nan 8.310 nan 0.000 0.528 135 A N 0.608 123.492 122.820 0.108 0.000 2.218 135 A HA 0.436 4.755 4.320 -0.001 0.000 0.209 135 A C 0.628 178.420 177.584 0.346 0.000 1.168 135 A CA 0.043 52.254 52.037 0.290 0.000 0.804 135 A CB -0.108 19.107 19.000 0.357 0.000 0.834 135 A HN 0.405 nan 8.150 nan 0.000 0.482 136 V N 1.373 121.437 119.914 0.249 0.000 2.385 136 V HA 0.494 4.613 4.120 -0.001 0.000 0.269 136 V C 0.865 177.045 176.094 0.144 0.000 1.043 136 V CA -0.581 61.864 62.300 0.241 0.000 0.906 136 V CB 0.270 32.245 31.823 0.252 0.000 0.995 136 V HN 0.472 nan 8.190 nan 0.000 0.467 137 A N 7.672 130.574 122.820 0.137 0.000 2.406 137 A HA 0.493 4.813 4.320 -0.001 0.000 0.243 137 A C -2.195 175.421 177.584 0.054 0.000 1.082 137 A CA -1.078 50.997 52.037 0.063 0.000 0.786 137 A CB -0.416 18.610 19.000 0.043 0.000 1.029 137 A HN 0.714 nan 8.150 nan 0.000 0.495 138 P HA 0.197 nan 4.420 nan 0.000 0.261 138 P C 0.985 178.305 177.300 0.032 0.000 1.173 138 P CA 2.090 65.200 63.100 0.017 0.000 0.760 138 P CB 0.395 32.096 31.700 0.002 0.000 0.783 139 G N 1.952 110.774 108.800 0.036 0.000 2.179 139 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.260 139 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.260 139 G C 0.622 175.567 174.900 0.075 0.000 0.977 139 G CA -0.098 45.031 45.100 0.048 0.000 0.641 139 G HN 0.890 nan 8.290 nan 0.000 0.533 140 G N -1.239 107.619 108.800 0.097 0.000 2.535 140 G HA2 0.870 4.829 3.960 -0.001 0.000 0.303 140 G HA3 0.870 4.829 3.960 -0.001 0.000 0.303 140 G C 0.008 175.013 174.900 0.175 0.000 1.237 140 G CA 0.388 45.571 45.100 0.138 0.000 0.986 140 G HN 1.653 nan 8.290 nan 0.000 0.494 141 V N -3.319 116.720 119.914 0.208 0.000 3.181 141 V HA 0.810 4.929 4.120 -0.001 0.000 0.308 141 V C -0.711 175.554 176.094 0.285 0.000 1.214 141 V CA -1.013 61.441 62.300 0.258 0.000 1.053 141 V CB 1.535 33.480 31.823 0.202 0.000 1.069 141 V HN 0.629 nan 8.190 nan 0.000 0.441 142 V N 1.456 121.569 119.914 0.332 0.000 2.483 142 V HA 0.628 4.748 4.120 -0.001 0.000 0.295 142 V C -0.163 175.999 176.094 0.114 0.000 1.035 142 V CA -0.255 62.187 62.300 0.238 0.000 0.896 142 V CB 1.300 33.311 31.823 0.314 0.000 0.986 142 V HN 1.027 nan 8.190 nan 0.000 0.447 143 E N 3.688 123.879 120.200 -0.016 0.000 2.293 143 E HA 0.696 5.046 4.350 -0.001 0.000 0.270 143 E C -1.559 174.679 176.600 -0.603 0.000 0.879 143 E CA -0.507 55.789 56.400 -0.173 0.000 0.756 143 E CB 2.782 32.581 29.700 0.166 0.000 1.208 143 E HN 0.607 nan 8.360 nan 0.000 0.428 144 F N -0.902 118.477 119.950 -0.951 0.000 2.626 144 F HA 0.731 5.257 4.527 -0.001 0.000 0.311 144 F C -1.382 173.784 175.800 -1.057 0.000 1.088 144 F CA -1.111 56.121 58.000 -1.280 0.000 0.949 144 F CB 0.721 38.958 39.000 -1.271 0.000 1.322 144 F HN 0.130 nan 8.300 nan 0.000 0.461 145 V N 1.469 120.921 119.914 -0.770 0.000 2.715 145 V HA 0.650 4.770 4.120 -0.001 0.000 0.310 145 V C -1.028 174.827 176.094 -0.398 0.000 1.054 145 V CA -0.231 61.749 62.300 -0.533 0.000 0.928 145 V CB 1.728 33.219 31.823 -0.554 0.000 1.007 145 V HN 0.932 nan 8.190 nan 0.000 0.437 146 D N 0.045 120.297 120.400 -0.247 0.000 2.713 146 D HA 0.339 4.978 4.640 -0.001 0.000 0.306 146 D C -0.965 175.289 176.300 -0.077 0.000 1.299 146 D CA -0.205 53.622 54.000 -0.288 0.000 0.823 146 D CB 2.443 43.188 40.800 -0.092 0.000 1.353 146 D HN 0.504 nan 8.370 nan 0.000 0.447 147 V N -1.065 118.755 119.914 -0.157 0.000 3.185 147 V HA 0.755 4.875 4.120 -0.001 0.000 0.305 147 V C 0.243 176.168 176.094 -0.282 0.000 1.090 147 V CA 0.213 62.278 62.300 -0.393 0.000 1.107 147 V CB 1.227 32.609 31.823 -0.736 0.000 1.061 147 V HN 0.612 nan 8.190 nan 0.000 0.480 148 T N 0.312 114.766 114.554 -0.166 0.000 2.731 148 T HA 0.438 4.787 4.350 -0.001 0.000 0.300 148 T C -1.693 173.118 174.700 0.184 0.000 1.283 148 T CA -0.517 61.596 62.100 0.022 0.000 1.005 148 T CB 2.035 70.930 68.868 0.046 0.000 1.420 148 T HN 0.987 nan 8.240 nan 0.000 0.503 149 D N 0.676 121.175 120.400 0.166 0.000 2.423 149 D HA 0.342 4.982 4.640 -0.001 0.000 0.235 149 D C -0.482 175.874 176.300 0.092 0.000 1.011 149 D CA -0.295 53.784 54.000 0.132 0.000 0.963 149 D CB 1.252 42.073 40.800 0.035 0.000 1.349 149 D HN 0.720 nan 8.370 nan 0.000 0.508 150 H N 0.359 119.449 119.070 0.034 0.000 2.771 150 H HA 0.115 4.671 4.556 -0.001 0.000 0.364 150 H C 0.542 175.879 175.328 0.015 0.000 1.133 150 H CA 0.085 56.145 56.048 0.020 0.000 1.423 150 H CB 1.088 30.855 29.762 0.008 0.000 1.425 150 H HN 0.267 nan 8.280 nan 0.000 0.606 151 E N 2.546 122.751 120.200 0.007 0.000 2.147 151 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 151 E C 1.772 178.294 176.600 -0.129 0.000 1.005 151 E CA 1.277 57.653 56.400 -0.041 0.000 0.810 151 E CB -0.081 29.634 29.700 0.026 0.000 0.736 151 E HN 0.678 nan 8.360 nan 0.000 0.460 152 R N -0.289 120.105 120.500 -0.178 0.000 2.334 152 R HA 0.187 4.526 4.340 -0.001 0.000 0.212 152 R C 2.239 178.400 176.300 -0.231 0.000 0.897 152 R CA -0.171 55.861 56.100 -0.113 0.000 1.056 152 R CB 0.196 30.533 30.300 0.062 0.000 1.046 152 R HN -0.010 nan 8.270 nan 0.000 0.513 153 R N 0.909 121.039 120.500 -0.617 0.000 2.096 153 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 153 R C 1.939 178.123 176.300 -0.193 0.000 1.139 153 R CA 1.568 57.422 56.100 -0.410 0.000 0.952 153 R CB -0.264 29.739 30.300 -0.496 0.000 0.854 153 R HN 0.105 nan 8.270 nan 0.000 0.436 154 L N 1.481 122.598 121.223 -0.177 0.000 2.012 154 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 154 L C 1.724 178.544 176.870 -0.083 0.000 1.073 154 L CA 1.958 56.731 54.840 -0.111 0.000 0.748 154 L CB -0.428 41.576 42.059 -0.091 0.000 0.891 154 L HN 0.202 nan 8.230 nan 0.000 0.431 155 E N -1.218 118.936 120.200 -0.077 0.000 2.150 155 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 155 E C 2.132 178.709 176.600 -0.040 0.000 0.985 155 E CA 1.134 57.504 56.400 -0.050 0.000 0.814 155 E CB -0.135 29.543 29.700 -0.037 0.000 0.752 155 E HN 0.640 nan 8.360 nan 0.000 0.466 156 Q N 0.445 120.221 119.800 -0.040 0.000 2.167 156 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 156 Q C 2.191 178.173 176.000 -0.029 0.000 0.970 156 Q CA 1.124 56.914 55.803 -0.021 0.000 0.855 156 Q CB -0.067 28.672 28.738 0.002 0.000 0.911 156 Q HN 0.318 nan 8.270 nan 0.000 0.438 157 Q N 1.193 120.966 119.800 -0.046 0.000 2.137 157 Q HA -0.160 4.180 4.340 -0.001 0.000 0.198 157 Q C -0.082 175.894 176.000 -0.040 0.000 0.960 157 Q CA 0.905 56.680 55.803 -0.047 0.000 0.847 157 Q CB 0.192 28.891 28.738 -0.064 0.000 0.915 157 Q HN 0.161 nan 8.270 nan 0.000 0.448 158 D N 1.671 122.046 120.400 -0.041 0.000 2.740 158 D HA -0.192 4.448 4.640 -0.001 0.000 0.231 158 D C -1.521 174.759 176.300 -0.034 0.000 1.194 158 D CA 0.864 54.842 54.000 -0.035 0.000 0.673 158 D CB -1.156 39.627 40.800 -0.028 0.000 0.995 158 D HN 0.385 nan 8.370 nan 0.000 0.411 159 D N -0.482 119.895 120.400 -0.039 0.000 2.359 159 D HA 0.276 4.915 4.640 -0.001 0.000 0.230 159 D C 1.181 177.460 176.300 -0.035 0.000 1.118 159 D CA 0.114 54.092 54.000 -0.037 0.000 0.844 159 D CB 0.831 41.606 40.800 -0.042 0.000 1.059 159 D HN 0.103 nan 8.370 nan 0.000 0.493 160 S N 2.510 118.193 115.700 -0.029 0.000 2.561 160 S HA 0.013 4.483 4.470 -0.001 0.000 0.225 160 S C 0.706 175.290 174.600 -0.027 0.000 0.977 160 S CA 0.157 58.341 58.200 -0.028 0.000 0.926 160 S CB 0.058 63.244 63.200 -0.023 0.000 0.769 160 S HN 0.512 nan 8.310 nan 0.000 0.533 161 E N 2.456 122.639 120.200 -0.028 0.000 3.167 161 E HA 0.320 4.670 4.350 -0.001 0.000 0.212 161 E C -2.837 173.745 176.600 -0.030 0.000 1.143 161 E CA -2.327 54.057 56.400 -0.027 0.000 1.002 161 E CB 0.839 30.525 29.700 -0.023 0.000 1.315 161 E HN 0.362 nan 8.360 nan 0.000 0.422 162 P HA -0.024 nan 4.420 nan 0.000 0.268 162 P C -0.286 176.995 177.300 -0.033 0.000 1.204 162 P CA -0.145 62.932 63.100 -0.037 0.000 0.768 162 P CB 0.604 32.280 31.700 -0.041 0.000 0.842 163 E N 1.914 122.095 120.200 -0.033 0.000 2.415 163 E HA 0.015 4.364 4.350 -0.001 0.000 0.263 163 E C 0.593 177.181 176.600 -0.020 0.000 0.995 163 E CA 0.223 56.606 56.400 -0.027 0.000 0.915 163 E CB 0.362 30.045 29.700 -0.029 0.000 0.951 163 E HN 0.132 nan 8.360 nan 0.000 0.449 164 V N 3.020 122.922 119.914 -0.019 0.000 2.575 164 V HA 0.218 4.337 4.120 -0.001 0.000 0.242 164 V C 0.836 176.928 176.094 -0.003 0.000 1.045 164 V CA 0.970 63.260 62.300 -0.016 0.000 1.065 164 V CB -0.383 31.424 31.823 -0.027 0.000 0.717 164 V HN 0.664 nan 8.190 nan 0.000 0.467 165 A N 1.013 123.828 122.820 -0.008 0.000 2.295 165 A HA 0.728 5.047 4.320 -0.001 0.000 0.318 165 A C -0.449 177.132 177.584 -0.005 0.000 1.134 165 A CA -0.130 51.903 52.037 -0.006 0.000 0.827 165 A CB 1.351 20.340 19.000 -0.019 0.000 1.136 165 A HN 0.679 nan 8.150 nan 0.000 0.493 166 V N -0.602 119.308 119.914 -0.007 0.000 3.078 166 V HA 0.821 4.941 4.120 -0.001 0.000 0.311 166 V C -0.470 175.592 176.094 -0.052 0.000 1.138 166 V CA -1.088 61.203 62.300 -0.015 0.000 1.007 166 V CB 1.750 33.582 31.823 0.015 0.000 1.045 166 V HN 1.038 nan 8.190 nan 0.000 0.432 167 R N 2.016 122.483 120.500 -0.055 0.000 2.387 167 R HA 0.655 4.995 4.340 -0.001 0.000 0.314 167 R C -0.746 175.501 176.300 -0.090 0.000 0.958 167 R CA -0.680 55.375 56.100 -0.075 0.000 0.846 167 R CB 1.193 31.462 30.300 -0.052 0.000 1.147 167 R HN 0.856 nan 8.270 nan 0.000 0.447 168 R N 2.269 122.677 120.500 -0.154 0.000 2.711 168 R HA 0.421 4.761 4.340 -0.001 0.000 0.284 168 R C -0.908 175.398 176.300 0.011 0.000 0.968 168 R CA -0.768 55.249 56.100 -0.138 0.000 0.924 168 R CB 2.335 32.343 30.300 -0.486 0.000 1.162 168 R HN 0.611 nan 8.270 nan 0.000 0.465 169 T N 2.838 117.439 114.554 0.080 0.000 2.812 169 T HA 0.471 4.820 4.350 -0.001 0.000 0.282 169 T C 0.437 175.240 174.700 0.172 0.000 0.990 169 T CA -0.645 61.531 62.100 0.126 0.000 0.960 169 T CB 1.408 70.313 68.868 0.063 0.000 0.948 169 T HN 0.209 nan 8.240 nan 0.000 0.438 170 L N 2.481 123.836 121.223 0.221 0.000 2.454 170 L HA 0.316 4.656 4.340 -0.001 0.000 0.256 170 L C 2.120 179.051 176.870 0.102 0.000 1.136 170 L CA -0.813 54.130 54.840 0.170 0.000 0.804 170 L CB 0.491 42.670 42.059 0.200 0.000 1.181 170 L HN 0.740 nan 8.230 nan 0.000 0.469 171 Q N 0.821 120.663 119.800 0.070 0.000 2.082 171 Q HA -0.257 4.083 4.340 -0.001 0.000 0.211 171 Q C 0.994 177.022 176.000 0.046 0.000 1.002 171 Q CA 2.100 57.931 55.803 0.047 0.000 0.868 171 Q CB -0.410 28.348 28.738 0.033 0.000 0.931 171 Q HN 0.790 nan 8.270 nan 0.000 0.414 172 D N -0.465 119.968 120.400 0.055 0.000 2.368 172 D HA -0.014 4.625 4.640 -0.001 0.000 0.250 172 D C 1.058 177.386 176.300 0.046 0.000 1.142 172 D CA 0.891 54.920 54.000 0.048 0.000 0.925 172 D CB -0.550 40.283 40.800 0.055 0.000 0.896 172 D HN 0.464 nan 8.370 nan 0.000 0.525 173 G N 0.253 109.082 108.800 0.049 0.000 2.196 173 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.268 173 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.268 173 G C 0.438 175.352 174.900 0.022 0.000 0.975 173 G CA 0.306 45.426 45.100 0.033 0.000 0.648 173 G HN 0.523 nan 8.290 nan 0.000 0.538 174 R N 0.238 120.769 120.500 0.052 0.000 2.694 174 R HA 0.513 4.852 4.340 -0.001 0.000 0.268 174 R C 0.137 176.421 176.300 -0.026 0.000 1.061 174 R CA 0.552 56.638 56.100 -0.023 0.000 1.133 174 R CB 0.851 31.164 30.300 0.023 0.000 1.020 174 R HN 0.165 nan 8.270 nan 0.000 0.475 175 S N 1.348 116.853 115.700 -0.326 0.000 2.526 175 S HA 0.706 5.175 4.470 -0.001 0.000 0.293 175 S C -1.529 172.755 174.600 -0.525 0.000 1.092 175 S CA -0.633 57.436 58.200 -0.219 0.000 0.980 175 S CB 0.670 63.779 63.200 -0.152 0.000 1.048 175 S HN 0.383 nan 8.310 nan 0.000 0.483 176 F N 1.575 121.466 119.950 -0.099 0.000 2.608 176 F HA 0.518 5.045 4.527 -0.001 0.000 0.309 176 F C 0.167 175.839 175.800 -0.213 0.000 1.103 176 F CA -1.030 56.891 58.000 -0.132 0.000 0.954 176 F CB 1.693 40.629 39.000 -0.107 0.000 1.267 176 F HN 0.279 nan 8.300 nan 0.000 0.444 177 R N 3.125 123.631 120.500 0.010 0.000 2.349 177 R HA 0.784 5.124 4.340 -0.001 0.000 0.299 177 R C -0.624 175.650 176.300 -0.043 0.000 1.027 177 R CA -0.646 55.428 56.100 -0.043 0.000 0.958 177 R CB 1.410 31.691 30.300 -0.031 0.000 1.047 177 R HN 0.725 nan 8.270 nan 0.000 0.468 178 I N -2.194 118.334 120.570 -0.070 0.000 3.239 178 I HA 0.531 4.701 4.170 -0.001 0.000 0.314 178 I C -0.671 175.479 176.117 0.054 0.000 1.126 178 I CA -1.446 59.850 61.300 -0.005 0.000 0.973 178 I CB 1.854 39.822 38.000 -0.052 0.000 1.252 178 I HN 0.135 nan 8.210 nan 0.000 0.463 179 V N 2.304 122.293 119.914 0.124 0.000 2.498 179 V HA 0.374 4.494 4.120 -0.001 0.000 0.279 179 V C -0.093 176.076 176.094 0.125 0.000 1.048 179 V CA -0.113 62.239 62.300 0.088 0.000 0.967 179 V CB 0.889 32.733 31.823 0.035 0.000 0.988 179 V HN 0.699 nan 8.190 nan 0.000 0.473 180 K N 4.302 124.729 120.400 0.045 0.000 2.675 180 K HA 0.476 4.796 4.320 -0.001 0.000 0.224 180 K C -1.464 175.159 176.600 0.038 0.000 1.003 180 K CA -0.233 56.059 56.287 0.009 0.000 1.034 180 K CB 1.312 33.885 32.500 0.122 0.000 1.218 180 K HN 0.425 nan 8.250 nan 0.000 0.507 181 V N 5.315 125.192 119.914 -0.061 0.000 2.333 181 V HA 0.439 4.559 4.120 -0.001 0.000 0.274 181 V C -0.229 175.874 176.094 0.015 0.000 1.028 181 V CA -0.627 61.680 62.300 0.011 0.000 0.851 181 V CB 0.343 32.138 31.823 -0.048 0.000 1.000 181 V HN 0.521 nan 8.190 nan 0.000 0.456 182 F N 4.772 124.669 119.950 -0.089 0.000 2.472 182 F HA 0.456 4.983 4.527 -0.001 0.000 0.364 182 F C 1.057 176.814 175.800 -0.072 0.000 1.090 182 F CA -0.138 57.817 58.000 -0.075 0.000 1.188 182 F CB 0.559 39.517 39.000 -0.070 0.000 1.105 182 F HN 0.335 nan 8.300 nan 0.000 0.536 183 R N 2.179 122.714 120.500 0.058 0.000 2.439 183 R HA 0.326 4.665 4.340 -0.001 0.000 0.310 183 R C -0.323 176.003 176.300 0.043 0.000 0.955 183 R CA -0.742 55.374 56.100 0.027 0.000 0.853 183 R CB 1.913 32.212 30.300 -0.002 0.000 1.171 183 R HN 0.729 nan 8.270 nan 0.000 0.449 184 S N 2.488 118.205 115.700 0.028 0.000 2.608 184 S HA 0.181 4.650 4.470 -0.001 0.000 0.261 184 S C -1.702 172.922 174.600 0.039 0.000 1.314 184 S CA -0.988 57.231 58.200 0.032 0.000 0.992 184 S CB 0.938 64.139 63.200 0.002 0.000 0.935 184 S HN 0.283 nan 8.310 nan 0.000 0.564 185 P HA -0.013 nan 4.420 nan 0.000 0.215 185 P C 1.505 178.824 177.300 0.031 0.000 1.153 185 P CA 1.949 65.075 63.100 0.043 0.000 0.853 185 P CB -0.247 31.479 31.700 0.042 0.000 0.788 186 A N -0.281 122.552 122.820 0.021 0.000 1.929 186 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 186 A C 2.331 179.916 177.584 0.001 0.000 1.176 186 A CA 1.551 53.595 52.037 0.011 0.000 0.628 186 A CB -1.213 17.792 19.000 0.008 0.000 0.816 186 A HN 0.210 nan 8.150 nan 0.000 0.444 187 E N -0.464 119.731 120.200 -0.008 0.000 2.023 187 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 187 E C 1.841 178.423 176.600 -0.031 0.000 1.003 187 E CA 1.441 57.822 56.400 -0.030 0.000 0.809 187 E CB -0.255 29.420 29.700 -0.042 0.000 0.755 187 E HN 0.303 nan 8.360 nan 0.000 0.449 188 L N 1.222 122.446 121.223 0.003 0.000 2.042 188 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 188 L C 2.477 179.366 176.870 0.031 0.000 1.076 188 L CA 2.128 56.996 54.840 0.046 0.000 0.749 188 L CB -1.176 40.969 42.059 0.144 0.000 0.893 188 L HN 0.267 nan 8.230 nan 0.000 0.432 189 T N -1.034 113.536 114.554 0.026 0.000 2.684 189 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 189 T C 1.785 176.493 174.700 0.014 0.000 1.036 189 T CA 1.584 63.695 62.100 0.019 0.000 1.148 189 T CB -0.126 68.755 68.868 0.021 0.000 0.863 189 T HN 0.391 nan 8.240 nan 0.000 0.436 190 E N 0.527 120.730 120.200 0.004 0.000 2.038 190 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 190 E C 2.651 179.252 176.600 0.000 0.000 1.000 190 E CA 1.065 57.465 56.400 0.000 0.000 0.803 190 E CB -0.055 29.636 29.700 -0.014 0.000 0.750 190 E HN 0.324 nan 8.360 nan 0.000 0.448 191 R N 0.047 120.534 120.500 -0.021 0.000 2.075 191 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 191 R C 2.486 178.808 176.300 0.036 0.000 1.126 191 R CA 0.915 57.004 56.100 -0.018 0.000 0.963 191 R CB -0.193 30.032 30.300 -0.125 0.000 0.858 191 R HN 0.200 nan 8.270 nan 0.000 0.435 192 L N -0.400 120.816 121.223 -0.012 0.000 2.156 192 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 192 L C 2.298 179.223 176.870 0.092 0.000 1.095 192 L CA 1.063 55.851 54.840 -0.087 0.000 0.770 192 L CB -0.392 41.455 42.059 -0.353 0.000 0.914 192 L HN 0.188 nan 8.230 nan 0.000 0.439 193 T N 0.056 114.656 114.554 0.075 0.000 2.708 193 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 193 T C 1.977 176.730 174.700 0.088 0.000 1.037 193 T CA 1.419 63.575 62.100 0.093 0.000 1.146 193 T CB -0.226 68.677 68.868 0.058 0.000 0.865 193 T HN 0.438 nan 8.240 nan 0.000 0.435 194 A N 0.955 123.818 122.820 0.071 0.000 2.070 194 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 194 A C 1.923 179.565 177.584 0.097 0.000 1.159 194 A CA 0.921 52.999 52.037 0.067 0.000 0.656 194 A CB -0.694 18.335 19.000 0.049 0.000 0.800 194 A HN 0.529 nan 8.150 nan 0.000 0.453 195 L N -1.208 120.104 121.223 0.149 0.000 2.627 195 L HA 0.245 4.585 4.340 -0.001 0.000 0.232 195 L C 1.533 178.510 176.870 0.179 0.000 1.150 195 L CA 0.463 55.426 54.840 0.206 0.000 0.917 195 L CB -0.248 41.994 42.059 0.305 0.000 1.104 195 L HN 0.540 nan 8.230 nan 0.000 0.445 196 G N -1.494 107.369 108.800 0.106 0.000 2.175 196 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 196 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 196 G C -0.273 174.589 174.900 -0.063 0.000 0.982 196 G CA -0.530 44.563 45.100 -0.013 0.000 0.641 196 G HN 0.276 nan 8.290 nan 0.000 0.527 197 W N 0.872 122.165 121.300 -0.012 0.000 2.448 197 W HA 0.721 5.381 4.660 -0.001 0.000 0.339 197 W C 0.507 177.022 176.519 -0.006 0.000 1.124 197 W CA -0.459 56.879 57.345 -0.011 0.000 1.262 197 W CB 1.581 30.998 29.460 -0.071 0.000 1.251 197 W HN 0.069 nan 8.180 nan 0.000 0.597 198 S N 1.732 117.578 115.700 0.243 0.000 2.442 198 S HA 0.585 5.054 4.470 -0.001 0.000 0.297 198 S C -0.995 173.709 174.600 0.172 0.000 1.131 198 S CA -0.531 57.764 58.200 0.158 0.000 1.092 198 S CB 0.405 63.671 63.200 0.110 0.000 0.998 198 S HN 0.424 nan 8.310 nan 0.000 0.478 199 C N 2.880 122.246 119.300 0.111 0.000 2.431 199 C HA 0.614 5.073 4.460 -0.001 0.000 0.321 199 C C 0.080 175.097 174.990 0.044 0.000 1.202 199 C CA -0.934 58.130 59.018 0.077 0.000 1.398 199 C CB 1.262 29.030 27.740 0.047 0.000 2.047 199 C HN 0.772 nan 8.230 nan 0.000 0.465 200 S N 2.171 117.888 115.700 0.028 0.000 2.577 200 S HA 0.507 4.976 4.470 -0.001 0.000 0.294 200 S C -0.394 174.198 174.600 -0.013 0.000 1.161 200 S CA -0.403 57.807 58.200 0.016 0.000 1.143 200 S CB 0.733 63.949 63.200 0.027 0.000 0.991 200 S HN 0.528 nan 8.310 nan 0.000 0.475 201 V N 3.787 123.691 119.914 -0.016 0.000 2.417 201 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 201 V C -0.529 175.569 176.094 0.007 0.000 1.024 201 V CA -0.710 61.566 62.300 -0.039 0.000 0.861 201 V CB 1.653 33.456 31.823 -0.033 0.000 0.985 201 V HN 0.699 nan 8.190 nan 0.000 0.436 202 D N 2.861 123.277 120.400 0.027 0.000 2.879 202 D HA 0.245 4.884 4.640 -0.001 0.000 0.236 202 D C -0.615 175.737 176.300 0.087 0.000 1.171 202 D CA -0.469 53.564 54.000 0.054 0.000 0.868 202 D CB 2.922 43.754 40.800 0.052 0.000 1.598 202 D HN 0.641 nan 8.370 nan 0.000 0.497 203 E N 1.282 121.537 120.200 0.092 0.000 2.217 203 E HA 0.154 4.504 4.350 -0.001 0.000 0.279 203 E C 0.918 177.606 176.600 0.146 0.000 1.068 203 E CA -0.306 56.172 56.400 0.130 0.000 0.882 203 E CB 0.887 30.654 29.700 0.112 0.000 1.039 203 E HN 0.315 nan 8.360 nan 0.000 0.418 204 V N 2.224 122.262 119.914 0.207 0.000 3.660 204 V HA 0.268 4.387 4.120 -0.001 0.000 0.276 204 V C 0.362 176.610 176.094 0.257 0.000 1.317 204 V CA 0.130 62.546 62.300 0.194 0.000 1.097 204 V CB -0.194 31.743 31.823 0.191 0.000 0.863 204 V HN 0.675 nan 8.190 nan 0.000 0.438 205 H N -0.110 119.075 119.070 0.191 0.000 3.121 205 H HA 0.349 4.905 4.556 -0.001 0.000 0.337 205 H C -3.296 172.199 175.328 0.278 0.000 1.198 205 H CA -1.159 55.009 56.048 0.201 0.000 1.274 205 H CB 2.697 32.566 29.762 0.178 0.000 1.954 205 H HN -0.009 nan 8.280 nan 0.000 0.531 206 P HA 0.064 nan 4.420 nan 0.000 0.261 206 P C 0.742 178.195 177.300 0.256 0.000 1.183 206 P CA 2.258 65.393 63.100 0.058 0.000 0.761 206 P CB 0.235 31.893 31.700 -0.070 0.000 0.785 207 G N 1.594 110.487 108.800 0.155 0.000 2.175 207 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 207 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 207 G C -0.208 174.476 174.900 -0.361 0.000 0.982 207 G CA -0.516 44.566 45.100 -0.030 0.000 0.641 207 G HN 0.425 nan 8.290 nan 0.000 0.527 208 F N 0.068 120.133 119.950 0.193 0.000 2.569 208 F HA 0.707 5.233 4.527 -0.001 0.000 0.312 208 F C 0.093 175.975 175.800 0.136 0.000 1.109 208 F CA -1.231 56.875 58.000 0.176 0.000 0.919 208 F CB 1.802 40.947 39.000 0.241 0.000 1.211 208 F HN 0.217 nan 8.300 nan 0.000 0.446 209 L N 0.953 122.312 121.223 0.227 0.000 2.322 209 L HA 0.704 5.043 4.340 -0.001 0.000 0.269 209 L C -1.621 175.311 176.870 0.103 0.000 1.012 209 L CA -1.404 53.524 54.840 0.147 0.000 0.815 209 L CB 1.213 43.315 42.059 0.071 0.000 1.295 209 L HN 0.610 nan 8.230 nan 0.000 0.438 210 Y N 0.703 120.971 120.300 -0.055 0.000 2.409 210 Y HA 0.822 5.371 4.550 -0.001 0.000 0.343 210 Y C -0.543 175.178 175.900 -0.299 0.000 0.973 210 Y CA -0.608 57.393 58.100 -0.165 0.000 1.064 210 Y CB 1.939 40.356 38.460 -0.072 0.000 1.207 210 Y HN 1.079 nan 8.280 nan 0.000 0.452 211 A N 3.313 125.771 122.820 -0.603 0.000 2.365 211 A HA 0.761 5.081 4.320 -0.001 0.000 0.318 211 A C -1.099 176.271 177.584 -0.357 0.000 1.091 211 A CA -0.664 51.005 52.037 -0.613 0.000 0.763 211 A CB 1.216 19.358 19.000 -1.431 0.000 1.248 211 A HN 0.654 nan 8.150 nan 0.000 0.442 212 T N 1.381 115.877 114.554 -0.097 0.000 2.809 212 T HA 0.510 4.860 4.350 -0.001 0.000 0.284 212 T C -0.846 173.892 174.700 0.063 0.000 0.992 212 T CA -0.165 61.952 62.100 0.029 0.000 0.957 212 T CB 0.385 69.311 68.868 0.097 0.000 0.942 212 T HN 0.687 nan 8.240 nan 0.000 0.439 213 C N 3.568 122.959 119.300 0.152 0.000 2.441 213 C HA 0.649 5.108 4.460 -0.001 0.000 0.318 213 C C 0.236 175.521 174.990 0.493 0.000 1.222 213 C CA -1.183 58.008 59.018 0.288 0.000 1.474 213 C CB 0.991 28.852 27.740 0.202 0.000 2.125 213 C HN 0.843 nan 8.230 nan 0.000 0.479 214 R N 2.898 123.683 120.500 0.475 0.000 2.445 214 R HA 0.565 4.905 4.340 -0.001 0.000 0.308 214 R C -2.517 173.900 176.300 0.196 0.000 0.961 214 R CA -1.114 55.189 56.100 0.338 0.000 0.862 214 R CB 1.845 32.249 30.300 0.173 0.000 1.144 214 R HN 0.519 nan 8.270 nan 0.000 0.447 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.603 63.100 -0.829 0.000 0.800 215 P CB 0.000 31.257 31.700 -0.739 0.000 0.726