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 3mi9_1_B DATA FIRST_RESID 7 DATA SEQUENCE NNNKRWYFTR EQLENSPSRR FGVDPDKELS YRQQAANLLQ DMGQRLNVSQ DATA SEQUENCE LTINTAIVYM HRFYMIQSFT QFPGNSVAPA ALFLAAKVEE QPKKLEHVIK DATA SEQUENCE VAHTCLHPQE SLPDTRSEAY LQQVQDLVIL ESIILQTLGF ELTIDHPHTH DATA SEQUENCE VVKCTQLVRA SKDLAQTSYF MATNSLHLTT FSLQYTPPVV ACVCIHLACK DATA SEQUENCE WSNWEIPVST DGKHWWEYVD ATVTLELLDE LTHEFLQILE KTPNRLXXXX DATA SEQUENCE XXXXC 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.469 175.510 -0.069 0.000 1.280 7 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 7 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 8 N N 0.634 119.313 118.700 -0.035 0.000 2.244 8 N HA 0.038 4.778 4.740 0.000 0.000 0.183 8 N C 0.988 176.517 175.510 0.031 0.000 1.016 8 N CA 1.136 54.178 53.050 -0.013 0.000 0.866 8 N CB 0.030 38.524 38.487 0.011 0.000 0.980 8 N HN 0.317 nan 8.380 nan 0.000 0.430 9 N N -0.431 118.294 118.700 0.041 0.000 2.424 9 N HA 0.014 4.754 4.740 0.000 0.000 0.178 9 N C 0.821 176.414 175.510 0.139 0.000 1.060 9 N CA 0.392 53.499 53.050 0.095 0.000 0.901 9 N CB 0.333 38.855 38.487 0.059 0.000 0.979 9 N HN 0.135 nan 8.380 nan 0.000 0.451 10 K N 0.720 121.149 120.400 0.049 0.000 2.353 10 K HA 0.113 4.433 4.320 0.000 0.000 0.195 10 K C 1.689 178.218 176.600 -0.118 0.000 1.031 10 K CA -0.188 56.123 56.287 0.041 0.000 1.079 10 K CB 0.388 32.862 32.500 -0.043 0.000 0.857 10 K HN 0.081 nan 8.250 nan 0.000 0.535 11 R N 0.401 120.773 120.500 -0.213 0.000 2.119 11 R HA -0.173 4.167 4.340 0.000 0.000 0.246 11 R C 0.487 176.251 176.300 -0.894 0.000 1.146 11 R CA 1.796 57.568 56.100 -0.547 0.000 0.962 11 R CB -0.084 29.853 30.300 -0.606 0.000 0.863 11 R HN 0.222 nan 8.270 nan 0.000 0.442 12 W N -0.597 120.483 121.300 -0.366 0.000 3.305 12 W HA 0.254 4.914 4.660 0.000 0.000 0.392 12 W C -0.811 175.145 176.519 -0.939 0.000 1.121 12 W CA -0.753 56.274 57.345 -0.529 0.000 1.909 12 W CB 0.237 29.517 29.460 -0.299 0.000 1.065 12 W HN -0.024 nan 8.180 nan 0.000 0.714 13 Y N 0.244 120.204 120.300 -0.567 0.000 2.393 13 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 13 Y C -0.411 175.041 175.900 -0.748 0.000 0.988 13 Y CA -1.715 56.142 58.100 -0.406 0.000 1.078 13 Y CB 0.924 39.256 38.460 -0.213 0.000 1.203 13 Y HN -0.294 nan 8.280 nan 0.000 0.453 14 F N 0.279 120.268 119.950 0.065 0.000 2.551 14 F HA 0.490 5.018 4.527 0.000 0.000 0.316 14 F C 0.367 176.159 175.800 -0.013 0.000 1.089 14 F CA -1.273 56.735 58.000 0.013 0.000 0.915 14 F CB 1.794 40.800 39.000 0.009 0.000 1.186 14 F HN 0.415 nan 8.300 nan 0.000 0.456 15 T N -1.137 113.510 114.554 0.155 0.000 2.813 15 T HA 0.216 4.566 4.350 0.000 0.000 0.297 15 T C 1.262 176.018 174.700 0.094 0.000 1.036 15 T CA -0.708 61.441 62.100 0.082 0.000 1.044 15 T CB 0.835 69.740 68.868 0.061 0.000 0.993 15 T HN 0.637 nan 8.240 nan 0.000 0.535 16 R N 0.932 121.472 120.500 0.067 0.000 2.159 16 R HA -0.109 4.231 4.340 0.000 0.000 0.237 16 R C 2.073 178.410 176.300 0.062 0.000 1.131 16 R CA 1.575 57.716 56.100 0.068 0.000 0.982 16 R CB -0.366 29.974 30.300 0.068 0.000 0.868 16 R HN 0.742 nan 8.270 nan 0.000 0.453 17 E N 0.990 121.225 120.200 0.059 0.000 2.046 17 E HA -0.145 4.205 4.350 0.000 0.000 0.190 17 E C 2.068 178.700 176.600 0.054 0.000 0.982 17 E CA 1.095 57.524 56.400 0.049 0.000 0.800 17 E CB -0.181 29.544 29.700 0.042 0.000 0.756 17 E HN 0.374 nan 8.360 nan 0.000 0.449 18 Q N 0.229 120.078 119.800 0.081 0.000 2.124 18 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 18 Q C 2.203 178.222 176.000 0.031 0.000 0.977 18 Q CA 0.887 56.743 55.803 0.088 0.000 0.850 18 Q CB -0.180 28.682 28.738 0.206 0.000 0.901 18 Q HN 0.255 nan 8.270 nan 0.000 0.429 19 L N 0.538 121.787 121.223 0.043 0.000 2.191 19 L HA -0.213 4.127 4.340 0.000 0.000 0.212 19 L C 2.382 179.260 176.870 0.013 0.000 1.103 19 L CA 0.923 55.763 54.840 -0.001 0.000 0.769 19 L CB -0.170 41.911 42.059 0.037 0.000 0.908 19 L HN 0.258 nan 8.230 nan 0.000 0.438 20 E N 0.590 120.807 120.200 0.028 0.000 2.021 20 E HA -0.183 4.167 4.350 0.000 0.000 0.189 20 E C 1.399 178.015 176.600 0.028 0.000 0.980 20 E CA 0.849 57.267 56.400 0.030 0.000 0.803 20 E CB -0.091 29.628 29.700 0.031 0.000 0.766 20 E HN 0.143 nan 8.360 nan 0.000 0.449 21 N N 1.454 120.168 118.700 0.023 0.000 3.210 21 N HA -0.011 4.730 4.740 0.000 0.000 0.314 21 N C -1.025 174.494 175.510 0.016 0.000 1.291 21 N CA 0.265 53.327 53.050 0.020 0.000 1.202 21 N CB -0.495 38.002 38.487 0.017 0.000 1.475 21 N HN 0.246 nan 8.380 nan 0.000 0.554 22 S N 0.106 115.823 115.700 0.028 0.000 2.614 22 S HA 0.363 4.833 4.470 0.000 0.000 0.265 22 S C -1.509 173.139 174.600 0.080 0.000 1.303 22 S CA -0.981 57.237 58.200 0.032 0.000 1.000 22 S CB 1.494 64.732 63.200 0.064 0.000 0.935 22 S HN 0.073 nan 8.310 nan 0.000 0.551 23 P HA -0.042 nan 4.420 nan 0.000 0.215 23 P C 1.474 178.962 177.300 0.315 0.000 1.153 23 P CA 1.304 64.511 63.100 0.178 0.000 0.853 23 P CB -0.107 31.674 31.700 0.135 0.000 0.788 24 S N -0.823 115.049 115.700 0.286 0.000 2.383 24 S HA -0.159 4.311 4.470 0.000 0.000 0.227 24 S C 2.019 176.796 174.600 0.295 0.000 1.026 24 S CA 1.101 59.507 58.200 0.343 0.000 0.981 24 S CB -0.592 62.835 63.200 0.378 0.000 0.818 24 S HN 0.021 nan 8.310 nan 0.000 0.472 25 R N 2.023 122.641 120.500 0.196 0.000 2.083 25 R HA 0.035 4.375 4.340 0.000 0.000 0.237 25 R C 2.156 178.507 176.300 0.086 0.000 1.137 25 R CA 1.536 57.710 56.100 0.124 0.000 0.951 25 R CB -0.518 29.828 30.300 0.077 0.000 0.851 25 R HN 0.308 nan 8.270 nan 0.000 0.434 26 R N -1.182 119.349 120.500 0.051 0.000 2.293 26 R HA -0.094 4.246 4.340 0.000 0.000 0.219 26 R C 0.097 176.231 176.300 -0.275 0.000 1.091 26 R CA 0.966 56.996 56.100 -0.116 0.000 1.004 26 R CB -0.071 30.122 30.300 -0.178 0.000 0.865 26 R HN 0.188 nan 8.270 nan 0.000 0.469 27 F N -0.202 119.780 119.950 0.055 0.000 2.923 27 F HA 0.332 4.859 4.527 0.000 0.000 0.314 27 F C 1.042 176.877 175.800 0.059 0.000 1.196 27 F CA 0.111 58.144 58.000 0.054 0.000 1.320 27 F CB 1.141 40.179 39.000 0.064 0.000 0.953 27 F HN 0.133 nan 8.300 nan 0.000 0.505 28 G N 0.909 109.792 108.800 0.138 0.000 2.283 28 G HA2 -0.262 3.698 3.960 0.000 0.000 0.280 28 G HA3 -0.262 3.698 3.960 0.000 0.000 0.280 28 G C -0.150 174.828 174.900 0.130 0.000 1.029 28 G CA 0.239 45.404 45.100 0.110 0.000 0.840 28 G HN 0.216 nan 8.290 nan 0.000 0.505 29 V N 0.282 120.295 119.914 0.165 0.000 2.407 29 V HA 0.366 4.486 4.120 0.000 0.000 0.278 29 V C 0.450 176.604 176.094 0.099 0.000 1.037 29 V CA -0.774 61.626 62.300 0.167 0.000 0.900 29 V CB 1.590 33.572 31.823 0.264 0.000 0.983 29 V HN 0.304 nan 8.190 nan 0.000 0.459 30 D N 6.200 126.626 120.400 0.043 0.000 2.382 30 D HA 0.228 4.868 4.640 0.000 0.000 0.245 30 D C -1.456 174.834 176.300 -0.016 0.000 1.120 30 D CA -1.038 52.966 54.000 0.006 0.000 0.890 30 D CB 1.388 42.176 40.800 -0.021 0.000 1.201 30 D HN 0.269 nan 8.370 nan 0.000 0.433 31 P HA -0.211 nan 4.420 nan 0.000 0.214 31 P C 0.616 177.887 177.300 -0.048 0.000 1.172 31 P CA 1.316 64.412 63.100 -0.007 0.000 0.925 31 P CB 0.188 31.888 31.700 -0.000 0.000 0.793 32 D N -1.262 119.097 120.400 -0.069 0.000 2.264 32 D HA -0.142 4.498 4.640 0.000 0.000 0.208 32 D C 1.886 178.068 176.300 -0.197 0.000 0.966 32 D CA 1.048 54.986 54.000 -0.103 0.000 0.864 32 D CB -0.199 40.550 40.800 -0.084 0.000 0.933 32 D HN 0.160 nan 8.370 nan 0.000 0.499 33 K N 1.273 121.528 120.400 -0.241 0.000 2.031 33 K HA -0.113 4.207 4.320 0.000 0.000 0.205 33 K C 1.935 178.102 176.600 -0.721 0.000 1.049 33 K CA 0.941 56.935 56.287 -0.488 0.000 0.939 33 K CB 0.001 32.278 32.500 -0.372 0.000 0.717 33 K HN 0.002 nan 8.250 nan 0.000 0.438 34 E N 0.170 120.182 120.200 -0.314 0.000 2.085 34 E HA -0.200 4.150 4.350 0.000 0.000 0.194 34 E C 1.851 178.351 176.600 -0.166 0.000 0.994 34 E CA 1.383 57.708 56.400 -0.124 0.000 0.801 34 E CB -0.087 29.689 29.700 0.126 0.000 0.743 34 E HN 0.287 nan 8.360 nan 0.000 0.453 35 L N 0.299 121.448 121.223 -0.123 0.000 2.131 35 L HA -0.164 4.176 4.340 0.000 0.000 0.210 35 L C 2.646 179.447 176.870 -0.115 0.000 1.092 35 L CA 0.916 55.718 54.840 -0.064 0.000 0.759 35 L CB -0.262 41.766 42.059 -0.052 0.000 0.903 35 L HN 0.071 nan 8.230 nan 0.000 0.435 36 S N -1.520 114.033 115.700 -0.245 0.000 2.387 36 S HA -0.125 4.345 4.470 0.000 0.000 0.226 36 S C 1.910 176.382 174.600 -0.213 0.000 1.026 36 S CA 0.768 58.832 58.200 -0.227 0.000 0.972 36 S CB -0.239 62.783 63.200 -0.296 0.000 0.814 36 S HN 0.296 nan 8.310 nan 0.000 0.477 37 Y N 2.158 122.214 120.300 -0.406 0.000 2.165 37 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 37 Y C 2.429 178.062 175.900 -0.445 0.000 1.155 37 Y CA 0.763 58.435 58.100 -0.714 0.000 1.164 37 Y CB -0.694 36.689 38.460 -1.796 0.000 0.978 37 Y HN 0.181 nan 8.280 nan 0.000 0.513 38 R N -0.020 120.441 120.500 -0.065 0.000 2.070 38 R HA -0.200 4.140 4.340 0.000 0.000 0.233 38 R C 2.188 178.513 176.300 0.041 0.000 1.137 38 R CA 1.798 57.970 56.100 0.121 0.000 0.945 38 R CB -0.518 29.945 30.300 0.272 0.000 0.845 38 R HN 0.482 nan 8.270 nan 0.000 0.430 39 Q N 0.436 120.261 119.800 0.041 0.000 2.170 39 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 39 Q C 2.086 178.115 176.000 0.048 0.000 0.976 39 Q CA 1.342 57.179 55.803 0.057 0.000 0.858 39 Q CB -0.024 28.741 28.738 0.045 0.000 0.907 39 Q HN 0.504 nan 8.270 nan 0.000 0.433 40 Q N 0.178 119.989 119.800 0.017 0.000 2.096 40 Q HA -0.044 4.296 4.340 0.000 0.000 0.197 40 Q C 2.186 178.202 176.000 0.027 0.000 0.964 40 Q CA 1.040 56.857 55.803 0.023 0.000 0.838 40 Q CB -0.135 28.613 28.738 0.015 0.000 0.906 40 Q HN 0.365 nan 8.270 nan 0.000 0.444 41 A N 1.403 124.243 122.820 0.033 0.000 1.902 41 A HA -0.130 4.190 4.320 0.000 0.000 0.217 41 A C 2.319 179.892 177.584 -0.018 0.000 1.181 41 A CA 1.632 53.693 52.037 0.041 0.000 0.623 41 A CB -0.786 18.286 19.000 0.120 0.000 0.818 41 A HN 0.383 nan 8.150 nan 0.000 0.443 42 A N 0.168 122.954 122.820 -0.056 0.000 1.933 42 A HA -0.203 4.118 4.320 0.000 0.000 0.218 42 A C 1.964 179.505 177.584 -0.072 0.000 1.175 42 A CA 2.095 54.031 52.037 -0.169 0.000 0.628 42 A CB -0.687 18.158 19.000 -0.258 0.000 0.814 42 A HN 0.625 nan 8.150 nan 0.000 0.444 43 N N -0.206 118.545 118.700 0.085 0.000 2.106 43 N HA -0.124 4.616 4.740 0.000 0.000 0.188 43 N C 1.558 177.114 175.510 0.077 0.000 1.029 43 N CA 1.552 54.695 53.050 0.154 0.000 0.848 43 N CB -0.406 38.152 38.487 0.117 0.000 1.007 43 N HN 0.284 nan 8.380 nan 0.000 0.423 44 L N 0.776 122.017 121.223 0.031 0.000 1.989 44 L HA -0.042 4.298 4.340 0.000 0.000 0.211 44 L C 2.087 178.957 176.870 0.000 0.000 1.071 44 L CA 1.557 56.402 54.840 0.008 0.000 0.749 44 L CB -0.912 41.143 42.059 -0.007 0.000 0.890 44 L HN 0.289 nan 8.230 nan 0.000 0.431 45 L N -0.905 120.306 121.223 -0.020 0.000 2.081 45 L HA -0.270 4.070 4.340 0.000 0.000 0.212 45 L C 2.641 179.501 176.870 -0.017 0.000 1.080 45 L CA 1.678 56.495 54.840 -0.039 0.000 0.754 45 L CB -0.577 41.430 42.059 -0.087 0.000 0.893 45 L HN 0.433 nan 8.230 nan 0.000 0.433 46 Q N -0.129 119.686 119.800 0.025 0.000 2.123 46 Q HA -0.206 4.134 4.340 0.000 0.000 0.199 46 Q C 1.775 177.816 176.000 0.069 0.000 0.966 46 Q CA 1.615 57.473 55.803 0.093 0.000 0.845 46 Q CB -0.033 28.877 28.738 0.287 0.000 0.907 46 Q HN 0.348 nan 8.270 nan 0.000 0.439 47 D N -0.605 119.828 120.400 0.054 0.000 2.077 47 D HA -0.126 4.514 4.640 0.000 0.000 0.196 47 D C 1.785 178.094 176.300 0.014 0.000 0.986 47 D CA 1.516 55.536 54.000 0.034 0.000 0.829 47 D CB -0.065 40.751 40.800 0.025 0.000 0.983 47 D HN 0.325 nan 8.370 nan 0.000 0.453 48 M N -0.143 119.458 119.600 0.001 0.000 2.108 48 M HA -0.040 4.440 4.480 0.000 0.000 0.261 48 M C 2.353 178.639 176.300 -0.023 0.000 1.066 48 M CA 1.639 56.930 55.300 -0.015 0.000 1.107 48 M CB -0.623 31.964 32.600 -0.021 0.000 1.356 48 M HN 0.080 nan 8.290 nan 0.000 0.406 49 G N 0.218 109.011 108.800 -0.013 0.000 2.491 49 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 49 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 49 G C 1.423 176.320 174.900 -0.005 0.000 1.180 49 G CA 0.865 45.957 45.100 -0.014 0.000 0.774 49 G HN 0.521 nan 8.290 nan 0.000 0.562 50 Q N -0.347 119.460 119.800 0.012 0.000 2.167 50 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 50 Q C 2.904 178.912 176.000 0.013 0.000 0.970 50 Q CA 0.585 56.400 55.803 0.019 0.000 0.855 50 Q CB -0.081 28.675 28.738 0.030 0.000 0.911 50 Q HN 0.293 nan 8.270 nan 0.000 0.438 51 R N 0.714 121.217 120.500 0.005 0.000 2.080 51 R HA -0.114 4.226 4.340 0.000 0.000 0.236 51 R C 2.197 178.493 176.300 -0.006 0.000 1.137 51 R CA 1.174 57.279 56.100 0.008 0.000 0.943 51 R CB -0.813 29.488 30.300 0.001 0.000 0.846 51 R HN 0.305 nan 8.270 nan 0.000 0.431 52 L N 0.884 122.065 121.223 -0.069 0.000 2.465 52 L HA -0.035 4.305 4.340 0.000 0.000 0.224 52 L C 0.441 177.298 176.870 -0.022 0.000 1.145 52 L CA 0.336 55.090 54.840 -0.145 0.000 0.834 52 L CB -0.578 41.345 42.059 -0.226 0.000 0.944 52 L HN 0.281 nan 8.230 nan 0.000 0.451 53 N N -0.177 118.525 118.700 0.003 0.000 2.754 53 N HA -0.161 4.579 4.740 0.000 0.000 0.248 53 N C -0.157 175.363 175.510 0.018 0.000 1.093 53 N CA 0.763 53.826 53.050 0.023 0.000 0.699 53 N CB -1.284 37.229 38.487 0.043 0.000 1.016 53 N HN 0.240 nan 8.380 nan 0.000 0.552 54 V N -1.821 118.094 119.914 0.002 0.000 3.003 54 V HA 0.652 4.772 4.120 0.000 0.000 0.305 54 V C 1.265 177.361 176.094 0.004 0.000 1.078 54 V CA -0.260 62.041 62.300 0.000 0.000 1.083 54 V CB 1.332 33.147 31.823 -0.014 0.000 1.039 54 V HN 0.475 nan 8.190 nan 0.000 0.481 55 S N 1.504 117.205 115.700 0.002 0.000 2.596 55 S HA 0.102 4.572 4.470 0.000 0.000 0.260 55 S C 0.883 175.480 174.600 -0.006 0.000 1.336 55 S CA 0.631 58.835 58.200 0.007 0.000 0.993 55 S CB 0.871 64.076 63.200 0.009 0.000 0.923 55 S HN 0.954 nan 8.310 nan 0.000 0.567 56 Q N -0.003 119.803 119.800 0.009 0.000 2.119 56 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 56 Q C 1.786 177.720 176.000 -0.111 0.000 0.972 56 Q CA 1.506 57.301 55.803 -0.014 0.000 0.847 56 Q CB -0.744 28.029 28.738 0.059 0.000 0.903 56 Q HN 0.770 nan 8.270 nan 0.000 0.433 57 L N -0.035 121.137 121.223 -0.086 0.000 2.081 57 L HA -0.174 4.166 4.340 0.000 0.000 0.212 57 L C 1.834 178.628 176.870 -0.127 0.000 1.080 57 L CA 2.447 57.219 54.840 -0.113 0.000 0.754 57 L CB -1.106 40.943 42.059 -0.017 0.000 0.893 57 L HN 0.232 nan 8.230 nan 0.000 0.433 58 T N -0.074 114.425 114.554 -0.091 0.000 2.737 58 T HA -0.090 4.260 4.350 0.000 0.000 0.265 58 T C 1.956 176.575 174.700 -0.135 0.000 1.038 58 T CA 1.938 63.981 62.100 -0.095 0.000 1.144 58 T CB -0.284 68.550 68.868 -0.056 0.000 0.866 58 T HN 0.370 nan 8.240 nan 0.000 0.434 59 I N 1.619 122.114 120.570 -0.126 0.000 2.252 59 I HA -0.173 3.997 4.170 0.000 0.000 0.245 59 I C 2.385 178.372 176.117 -0.217 0.000 1.102 59 I CA 0.898 62.118 61.300 -0.134 0.000 1.385 59 I CB -0.452 37.504 38.000 -0.074 0.000 1.064 59 I HN 0.146 nan 8.210 nan 0.000 0.414 60 N N 0.536 119.045 118.700 -0.319 0.000 2.084 60 N HA -0.146 4.594 4.740 0.000 0.000 0.190 60 N C 1.893 177.138 175.510 -0.441 0.000 1.030 60 N CA 1.806 54.536 53.050 -0.534 0.000 0.849 60 N CB -0.765 37.081 38.487 -1.069 0.000 1.012 60 N HN 0.272 nan 8.380 nan 0.000 0.423 61 T N 0.867 115.249 114.554 -0.287 0.000 2.788 61 T HA -0.020 4.330 4.350 0.000 0.000 0.268 61 T C 1.904 176.273 174.700 -0.551 0.000 1.044 61 T CA 1.241 63.219 62.100 -0.203 0.000 1.139 61 T CB -0.286 68.424 68.868 -0.263 0.000 0.867 61 T HN 0.350 nan 8.240 nan 0.000 0.454 62 A N 0.947 123.541 122.820 -0.378 0.000 1.933 62 A HA 0.008 4.328 4.320 0.000 0.000 0.218 62 A C 2.221 179.710 177.584 -0.158 0.000 1.175 62 A CA 1.103 52.990 52.037 -0.250 0.000 0.628 62 A CB -0.672 18.248 19.000 -0.132 0.000 0.814 62 A HN 0.536 nan 8.150 nan 0.000 0.444 63 I N -0.535 119.934 120.570 -0.167 0.000 2.315 63 I HA -0.184 3.986 4.170 0.000 0.000 0.248 63 I C 2.249 178.349 176.117 -0.029 0.000 1.117 63 I CA 0.903 62.121 61.300 -0.136 0.000 1.404 63 I CB -0.180 37.723 38.000 -0.162 0.000 1.071 63 I HN 0.146 nan 8.210 nan 0.000 0.419 64 V N -0.001 119.926 119.914 0.022 0.000 2.358 64 V HA -0.273 3.847 4.120 0.000 0.000 0.246 64 V C 2.318 178.468 176.094 0.093 0.000 1.047 64 V CA 1.604 63.970 62.300 0.110 0.000 1.035 64 V CB -0.779 31.099 31.823 0.091 0.000 0.658 64 V HN 0.289 nan 8.190 nan 0.000 0.452 65 Y N -0.853 119.396 120.300 -0.085 0.000 2.165 65 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 65 Y C 2.561 178.376 175.900 -0.142 0.000 1.155 65 Y CA 1.381 59.381 58.100 -0.167 0.000 1.164 65 Y CB -0.871 37.484 38.460 -0.175 0.000 0.978 65 Y HN 0.182 nan 8.280 nan 0.000 0.513 66 M N -0.442 119.182 119.600 0.039 0.000 2.067 66 M HA -0.243 4.237 4.480 0.000 0.000 0.260 66 M C 2.024 178.390 176.300 0.110 0.000 1.069 66 M CA 1.996 57.289 55.300 -0.011 0.000 1.117 66 M CB -0.939 31.627 32.600 -0.056 0.000 1.334 66 M HN 0.294 nan 8.290 nan 0.000 0.407 67 H N 0.158 119.319 119.070 0.151 0.000 2.387 67 H HA -0.080 4.476 4.556 0.000 0.000 0.299 67 H C 2.250 177.657 175.328 0.131 0.000 1.099 67 H CA 1.695 57.845 56.048 0.170 0.000 1.315 67 H CB -0.254 29.582 29.762 0.124 0.000 1.380 67 H HN 0.471 nan 8.280 nan 0.000 0.513 68 R N -0.577 120.026 120.500 0.172 0.000 2.073 68 R HA -0.088 4.252 4.340 0.000 0.000 0.229 68 R C 2.270 178.605 176.300 0.058 0.000 1.120 68 R CA 0.841 56.989 56.100 0.080 0.000 0.967 68 R CB -0.444 29.610 30.300 -0.410 0.000 0.862 68 R HN 0.173 nan 8.270 nan 0.000 0.436 69 F N 0.785 120.593 119.950 -0.237 0.000 2.087 69 F HA -0.279 4.248 4.527 0.000 0.000 0.299 69 F C 1.351 176.875 175.800 -0.460 0.000 1.100 69 F CA 1.603 59.342 58.000 -0.435 0.000 1.226 69 F CB -0.255 38.327 39.000 -0.697 0.000 0.983 69 F HN -0.020 nan 8.300 nan 0.000 0.479 70 Y N -0.616 119.675 120.300 -0.016 0.000 2.553 70 Y HA -0.047 4.503 4.550 -0.000 0.000 0.303 70 Y C 1.651 177.478 175.900 -0.122 0.000 1.194 70 Y CA 0.178 58.181 58.100 -0.162 0.000 1.305 70 Y CB -0.616 37.700 38.460 -0.240 0.000 1.045 70 Y HN 0.127 nan 8.280 nan 0.000 0.514 71 M N -1.322 118.265 119.600 -0.022 0.000 2.441 71 M HA 0.108 4.588 4.480 0.000 0.000 0.244 71 M C 1.167 177.399 176.300 -0.113 0.000 1.122 71 M CA 0.537 55.737 55.300 -0.167 0.000 1.041 71 M CB 0.153 32.497 32.600 -0.427 0.000 1.438 71 M HN 0.223 nan 8.290 nan 0.000 0.484 72 I N -1.365 119.132 120.570 -0.121 0.000 3.812 72 I HA 0.105 4.275 4.170 0.000 0.000 0.292 72 I C 0.598 176.588 176.117 -0.211 0.000 1.206 72 I CA 0.540 61.754 61.300 -0.144 0.000 1.370 72 I CB -0.288 37.627 38.000 -0.143 0.000 1.328 72 I HN 0.110 nan 8.210 nan 0.000 0.453 73 Q N 1.029 120.563 119.800 -0.443 0.000 2.215 73 Q HA 0.377 4.717 4.340 0.000 0.000 0.256 73 Q C -0.201 175.781 176.000 -0.029 0.000 0.972 73 Q CA -0.210 55.382 55.803 -0.351 0.000 0.889 73 Q CB 2.455 30.619 28.738 -0.957 0.000 1.281 73 Q HN 0.050 nan 8.270 nan 0.000 0.456 74 S N -0.005 115.781 115.700 0.142 0.000 2.541 74 S HA 0.330 4.800 4.470 0.000 0.000 0.283 74 S C 0.425 175.169 174.600 0.239 0.000 1.196 74 S CA -0.480 57.830 58.200 0.184 0.000 1.062 74 S CB 0.256 63.477 63.200 0.033 0.000 1.009 74 S HN 0.463 nan 8.310 nan 0.000 0.502 75 F N 2.842 122.887 119.950 0.159 0.000 2.373 75 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 75 F C 2.506 178.237 175.800 -0.115 0.000 1.080 75 F CA 1.233 59.179 58.000 -0.091 0.000 1.417 75 F CB -0.666 38.072 39.000 -0.435 0.000 1.070 75 F HN 0.597 nan 8.300 nan 0.000 0.546 76 T N -0.998 113.581 114.554 0.042 0.000 2.588 76 T HA -0.274 4.076 4.350 0.000 0.000 0.261 76 T C 1.983 176.568 174.700 -0.191 0.000 1.069 76 T CA 1.560 63.595 62.100 -0.108 0.000 1.172 76 T CB -0.373 68.332 68.868 -0.273 0.000 0.863 76 T HN 0.281 nan 8.240 nan 0.000 0.408 77 Q N -0.520 119.085 119.800 -0.324 0.000 2.291 77 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 77 Q C -0.632 174.976 176.000 -0.654 0.000 0.970 77 Q CA 0.927 56.419 55.803 -0.519 0.000 0.876 77 Q CB 0.101 28.444 28.738 -0.658 0.000 0.935 77 Q HN 0.448 nan 8.270 nan 0.000 0.455 78 F N 0.744 120.720 119.950 0.044 0.000 2.810 78 F HA 0.411 4.938 4.527 0.000 0.000 0.373 78 F C -2.337 173.560 175.800 0.163 0.000 1.174 78 F CA -2.692 55.384 58.000 0.126 0.000 1.141 78 F CB 1.538 40.702 39.000 0.273 0.000 1.420 78 F HN -0.094 nan 8.300 nan 0.000 0.518 79 P HA 0.046 nan 4.420 nan 0.000 0.264 79 P C 1.150 178.573 177.300 0.206 0.000 1.193 79 P CA 0.499 63.680 63.100 0.135 0.000 0.763 79 P CB 1.014 32.738 31.700 0.041 0.000 0.810 80 G N 3.468 112.424 108.800 0.259 0.000 2.475 80 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 80 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 80 G C 1.126 176.101 174.900 0.124 0.000 1.125 80 G CA 0.767 46.044 45.100 0.294 0.000 0.755 80 G HN 0.496 nan 8.290 nan 0.000 0.565 81 N N 0.048 118.783 118.700 0.057 0.000 2.512 81 N HA 0.051 4.791 4.740 0.000 0.000 0.183 81 N C 2.182 177.694 175.510 0.004 0.000 1.073 81 N CA 0.918 53.974 53.050 0.010 0.000 0.911 81 N CB 0.230 38.704 38.487 -0.022 0.000 0.964 81 N HN 0.264 nan 8.380 nan 0.000 0.447 82 S N -0.700 115.016 115.700 0.026 0.000 2.398 82 S HA 0.059 4.529 4.470 0.000 0.000 0.220 82 S C 2.051 176.630 174.600 -0.035 0.000 1.046 82 S CA 0.129 58.336 58.200 0.011 0.000 0.953 82 S CB -0.112 63.117 63.200 0.048 0.000 0.856 82 S HN 0.017 nan 8.310 nan 0.000 0.506 83 V N 2.877 122.755 119.914 -0.061 0.000 2.392 83 V HA -0.240 3.880 4.120 0.000 0.000 0.249 83 V C 2.668 178.649 176.094 -0.188 0.000 1.059 83 V CA 1.780 63.933 62.300 -0.244 0.000 1.051 83 V CB -1.327 30.231 31.823 -0.442 0.000 0.658 83 V HN 0.513 nan 8.190 nan 0.000 0.455 84 A N 0.505 123.276 122.820 -0.083 0.000 1.859 84 A HA -0.187 4.133 4.320 0.000 0.000 0.217 84 A C 0.636 178.189 177.584 -0.052 0.000 1.198 84 A CA 2.382 54.384 52.037 -0.059 0.000 0.629 84 A CB -2.046 16.940 19.000 -0.022 0.000 0.830 84 A HN 0.525 nan 8.150 nan 0.000 0.446 85 P HA -0.199 nan 4.420 nan 0.000 0.215 85 P C 1.814 179.113 177.300 -0.001 0.000 1.157 85 P CA 2.254 65.339 63.100 -0.026 0.000 0.874 85 P CB -0.163 31.513 31.700 -0.039 0.000 0.790 86 A N -0.224 122.574 122.820 -0.036 0.000 1.877 86 A HA -0.147 4.173 4.320 0.000 0.000 0.216 86 A C 2.347 179.938 177.584 0.011 0.000 1.186 86 A CA 2.307 54.339 52.037 -0.008 0.000 0.620 86 A CB -1.686 17.258 19.000 -0.095 0.000 0.822 86 A HN 0.192 nan 8.150 nan 0.000 0.443 87 A N -0.704 122.075 122.820 -0.069 0.000 1.908 87 A HA -0.077 4.244 4.320 0.000 0.000 0.218 87 A C 2.151 179.773 177.584 0.064 0.000 1.181 87 A CA 1.813 53.838 52.037 -0.019 0.000 0.627 87 A CB -0.622 18.341 19.000 -0.061 0.000 0.818 87 A HN 0.642 nan 8.150 nan 0.000 0.445 88 L N -1.599 119.645 121.223 0.036 0.000 2.093 88 L HA -0.037 4.303 4.340 0.000 0.000 0.208 88 L C 2.198 179.125 176.870 0.095 0.000 1.085 88 L CA 1.927 56.789 54.840 0.038 0.000 0.755 88 L CB -0.620 41.449 42.059 0.016 0.000 0.904 88 L HN 0.491 nan 8.230 nan 0.000 0.435 89 F N -0.979 118.951 119.950 -0.032 0.000 2.075 89 F HA -0.291 4.236 4.527 0.001 0.000 0.297 89 F C 2.267 178.065 175.800 -0.003 0.000 1.113 89 F CA 1.633 59.620 58.000 -0.022 0.000 1.218 89 F CB -0.123 38.859 39.000 -0.030 0.000 0.984 89 F HN 0.185 nan 8.300 nan 0.000 0.472 90 L N 1.134 122.327 121.223 -0.050 0.000 2.042 90 L HA -0.141 4.199 4.340 0.000 0.000 0.210 90 L C 2.410 179.263 176.870 -0.029 0.000 1.076 90 L CA 2.151 56.915 54.840 -0.126 0.000 0.749 90 L CB -1.378 40.643 42.059 -0.062 0.000 0.893 90 L HN 0.190 nan 8.230 nan 0.000 0.432 91 A N -0.605 122.260 122.820 0.075 0.000 1.933 91 A HA -0.051 4.269 4.320 0.000 0.000 0.218 91 A C 2.452 180.016 177.584 -0.034 0.000 1.175 91 A CA 1.701 53.766 52.037 0.047 0.000 0.628 91 A CB -1.130 17.832 19.000 -0.063 0.000 0.814 91 A HN 0.593 nan 8.150 nan 0.000 0.444 92 A N -0.062 122.722 122.820 -0.060 0.000 1.933 92 A HA -0.162 4.158 4.320 0.000 0.000 0.218 92 A C 2.102 179.632 177.584 -0.090 0.000 1.175 92 A CA 1.849 53.849 52.037 -0.063 0.000 0.628 92 A CB -0.398 18.577 19.000 -0.041 0.000 0.814 92 A HN 0.562 nan 8.150 nan 0.000 0.444 93 K N -0.501 119.798 120.400 -0.168 0.000 2.002 93 K HA -0.069 4.251 4.320 0.000 0.000 0.209 93 K C 1.879 178.435 176.600 -0.073 0.000 1.048 93 K CA 1.475 57.665 56.287 -0.162 0.000 0.930 93 K CB -0.490 31.854 32.500 -0.260 0.000 0.714 93 K HN 0.257 nan 8.250 nan 0.000 0.438 94 V N 2.064 121.955 119.914 -0.038 0.000 2.332 94 V HA -0.197 3.923 4.120 0.000 0.000 0.248 94 V C 1.526 177.624 176.094 0.007 0.000 1.055 94 V CA 1.688 63.996 62.300 0.015 0.000 1.038 94 V CB -0.336 31.546 31.823 0.099 0.000 0.651 94 V HN 0.302 nan 8.190 nan 0.000 0.450 95 E N -0.121 120.073 120.200 -0.009 0.000 2.359 95 E HA 0.051 4.401 4.350 0.000 0.000 0.187 95 E C 0.265 176.861 176.600 -0.006 0.000 1.081 95 E CA -0.089 56.307 56.400 -0.007 0.000 0.929 95 E CB -0.257 29.432 29.700 -0.018 0.000 1.086 95 E HN 0.561 nan 8.360 nan 0.000 0.462 96 E N 0.478 120.672 120.200 -0.010 0.000 2.320 96 E HA -0.238 4.112 4.350 0.000 0.000 0.234 96 E C -0.348 176.250 176.600 -0.003 0.000 1.183 96 E CA 0.552 56.948 56.400 -0.006 0.000 0.713 96 E CB -1.683 28.019 29.700 0.003 0.000 1.226 96 E HN 0.490 nan 8.360 nan 0.000 0.382 97 Q N -0.945 118.849 119.800 -0.009 0.000 2.855 97 Q HA 0.153 4.493 4.340 0.000 0.000 0.297 97 Q C -2.488 173.512 176.000 0.001 0.000 0.740 97 Q CA -1.034 54.771 55.803 0.003 0.000 1.027 97 Q CB 1.722 30.463 28.738 0.006 0.000 1.482 97 Q HN 0.110 nan 8.270 nan 0.000 0.373 98 P HA 0.007 nan 4.420 nan 0.000 0.267 98 P C -0.535 176.801 177.300 0.060 0.000 1.200 98 P CA 0.137 63.224 63.100 -0.022 0.000 0.772 98 P CB 0.959 32.630 31.700 -0.047 0.000 0.855 99 K N 2.274 122.747 120.400 0.121 0.000 2.316 99 K HA 0.343 4.663 4.320 0.000 0.000 0.251 99 K C 0.350 177.162 176.600 0.352 0.000 0.934 99 K CA -0.969 55.453 56.287 0.225 0.000 0.802 99 K CB 2.137 34.733 32.500 0.161 0.000 1.171 99 K HN 0.390 nan 8.250 nan 0.000 0.426 100 K N 1.318 121.908 120.400 0.315 0.000 2.380 100 K HA -0.029 4.291 4.320 0.000 0.000 0.267 100 K C 1.344 178.095 176.600 0.252 0.000 0.990 100 K CA -0.286 56.173 56.287 0.288 0.000 0.946 100 K CB 0.406 33.013 32.500 0.177 0.000 0.937 100 K HN 0.287 nan 8.250 nan 0.000 0.491 101 L N 2.850 124.122 121.223 0.082 0.000 2.131 101 L HA -0.162 4.178 4.340 0.000 0.000 0.210 101 L C 1.683 178.456 176.870 -0.161 0.000 1.092 101 L CA 1.863 56.479 54.840 -0.373 0.000 0.759 101 L CB -0.434 41.368 42.059 -0.428 0.000 0.903 101 L HN 0.651 nan 8.230 nan 0.000 0.435 102 E N -1.685 118.528 120.200 0.021 0.000 2.107 102 E HA -0.226 4.124 4.350 0.000 0.000 0.191 102 E C 1.966 178.659 176.600 0.156 0.000 0.982 102 E CA 0.981 57.447 56.400 0.111 0.000 0.809 102 E CB -0.243 29.541 29.700 0.140 0.000 0.756 102 E HN 0.702 nan 8.360 nan 0.000 0.459 103 H N 0.283 119.377 119.070 0.041 0.000 2.290 103 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 103 H C 2.166 177.521 175.328 0.044 0.000 1.087 103 H CA 1.267 57.345 56.048 0.050 0.000 1.291 103 H CB 0.254 30.055 29.762 0.065 0.000 1.369 103 H HN -0.026 nan 8.280 nan 0.000 0.492 104 V N 1.044 121.003 119.914 0.075 0.000 2.343 104 V HA -0.266 3.854 4.120 0.000 0.000 0.247 104 V C 2.514 178.605 176.094 -0.006 0.000 1.051 104 V CA 1.855 64.142 62.300 -0.022 0.000 1.036 104 V CB -0.376 31.427 31.823 -0.034 0.000 0.654 104 V HN 0.433 nan 8.190 nan 0.000 0.451 105 I N -0.290 120.278 120.570 -0.003 0.000 2.394 105 I HA -0.219 3.951 4.170 0.000 0.000 0.251 105 I C 2.511 178.704 176.117 0.127 0.000 1.136 105 I CA 1.514 62.832 61.300 0.029 0.000 1.425 105 I CB -0.362 37.637 38.000 -0.003 0.000 1.079 105 I HN 0.300 nan 8.210 nan 0.000 0.425 106 K N 1.259 121.746 120.400 0.145 0.000 1.973 106 K HA -0.135 4.185 4.320 0.000 0.000 0.210 106 K C 2.167 178.861 176.600 0.156 0.000 1.045 106 K CA 1.522 57.905 56.287 0.160 0.000 0.937 106 K CB -0.164 32.430 32.500 0.156 0.000 0.721 106 K HN 0.046 nan 8.250 nan 0.000 0.438 107 V N 1.920 121.903 119.914 0.115 0.000 2.278 107 V HA -0.322 3.798 4.120 0.000 0.000 0.251 107 V C 2.578 178.706 176.094 0.056 0.000 1.062 107 V CA 2.190 64.531 62.300 0.068 0.000 1.038 107 V CB -0.896 30.923 31.823 -0.007 0.000 0.646 107 V HN 0.574 nan 8.190 nan 0.000 0.447 108 A N -1.047 121.803 122.820 0.050 0.000 1.908 108 A HA -0.308 4.012 4.320 0.000 0.000 0.218 108 A C 2.269 179.874 177.584 0.035 0.000 1.181 108 A CA 2.091 54.142 52.037 0.024 0.000 0.627 108 A CB -0.867 18.143 19.000 0.018 0.000 0.818 108 A HN 0.716 nan 8.150 nan 0.000 0.445 109 H N -0.162 118.939 119.070 0.052 0.000 2.357 109 H HA -0.088 4.467 4.556 -0.001 0.000 0.301 109 H C 2.017 177.393 175.328 0.081 0.000 1.082 109 H CA 2.005 58.127 56.048 0.122 0.000 1.342 109 H CB -0.281 29.582 29.762 0.167 0.000 1.389 109 H HN 0.416 nan 8.280 nan 0.000 0.511 110 T N 0.186 114.861 114.554 0.201 0.000 2.720 110 T HA -0.159 4.191 4.350 0.000 0.000 0.268 110 T C 2.461 177.167 174.700 0.010 0.000 1.037 110 T CA 1.404 63.584 62.100 0.132 0.000 1.144 110 T CB -0.554 68.382 68.868 0.114 0.000 0.864 110 T HN 0.454 nan 8.240 nan 0.000 0.444 111 C N 0.755 120.037 119.300 -0.029 0.000 2.476 111 C HA 0.152 4.612 4.460 0.000 0.000 0.278 111 C C 2.582 177.473 174.990 -0.165 0.000 1.274 111 C CA 0.320 59.295 59.018 -0.070 0.000 1.713 111 C CB -1.176 26.532 27.740 -0.053 0.000 2.039 111 C HN 0.509 nan 8.230 nan 0.000 0.484 112 L N -0.572 120.466 121.223 -0.309 0.000 2.492 112 L HA 0.047 4.387 4.340 0.000 0.000 0.223 112 L C 0.365 176.693 176.870 -0.904 0.000 1.132 112 L CA 1.059 55.550 54.840 -0.582 0.000 0.850 112 L CB -0.333 41.293 42.059 -0.722 0.000 0.966 112 L HN 0.548 nan 8.230 nan 0.000 0.454 113 H N -1.918 116.996 119.070 -0.260 0.000 2.600 113 H HA 0.203 4.760 4.556 0.000 0.000 0.224 113 H C -2.030 173.210 175.328 -0.147 0.000 1.413 113 H CA -1.455 54.417 56.048 -0.293 0.000 1.401 113 H CB 0.575 29.940 29.762 -0.661 0.000 1.772 113 H HN -0.068 nan 8.280 nan 0.000 0.528 114 P HA -0.144 nan 4.420 nan 0.000 0.218 114 P C 1.729 179.075 177.300 0.075 0.000 1.149 114 P CA 1.224 64.352 63.100 0.046 0.000 0.817 114 P CB 0.669 32.380 31.700 0.019 0.000 0.785 115 Q N 0.262 120.105 119.800 0.072 0.000 1.946 115 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 115 Q C 0.999 177.058 176.000 0.099 0.000 0.979 115 Q CA 1.135 56.980 55.803 0.070 0.000 0.834 115 Q CB -1.081 27.690 28.738 0.054 0.000 0.899 115 Q HN 0.409 nan 8.270 nan 0.000 0.431 116 E N 0.857 121.128 120.200 0.119 0.000 2.521 116 E HA 0.056 4.406 4.350 0.000 0.000 0.265 116 E C -0.258 176.483 176.600 0.235 0.000 1.291 116 E CA 0.159 56.648 56.400 0.149 0.000 1.092 116 E CB 0.282 30.066 29.700 0.139 0.000 0.992 116 E HN 0.018 nan 8.360 nan 0.000 0.492 117 S N -0.495 115.300 115.700 0.158 0.000 2.566 117 S HA 0.374 4.844 4.470 0.000 0.000 0.298 117 S C -1.090 173.402 174.600 -0.180 0.000 1.083 117 S CA -0.892 57.337 58.200 0.047 0.000 0.978 117 S CB 0.517 63.718 63.200 0.003 0.000 1.073 117 S HN 0.303 nan 8.310 nan 0.000 0.491 118 L N 3.827 124.855 121.223 -0.325 0.000 2.640 118 L HA 0.193 4.533 4.340 0.000 0.000 0.280 118 L C -2.007 174.708 176.870 -0.258 0.000 1.229 118 L CA -0.233 54.335 54.840 -0.453 0.000 0.919 118 L CB -0.927 40.975 42.059 -0.262 0.000 1.168 118 L HN 0.491 nan 8.230 nan 0.000 0.496 119 P HA 0.032 nan 4.420 nan 0.000 0.271 119 P C -0.695 176.521 177.300 -0.139 0.000 1.218 119 P CA -0.507 62.547 63.100 -0.076 0.000 0.780 119 P CB 0.401 32.129 31.700 0.046 0.000 0.901 120 D N 0.861 121.191 120.400 -0.117 0.000 2.531 120 D HA -0.059 4.581 4.640 0.000 0.000 0.239 120 D C 0.901 177.019 176.300 -0.303 0.000 1.144 120 D CA 0.520 54.417 54.000 -0.172 0.000 0.869 120 D CB 0.319 41.062 40.800 -0.096 0.000 1.160 120 D HN 0.338 nan 8.370 nan 0.000 0.484 121 T N 1.334 115.569 114.554 -0.531 0.000 3.219 121 T HA -0.068 4.282 4.350 0.000 0.000 0.264 121 T C 1.302 175.817 174.700 -0.308 0.000 1.178 121 T CA 0.733 62.275 62.100 -0.931 0.000 1.057 121 T CB -0.107 68.330 68.868 -0.718 0.000 0.919 121 T HN 0.467 nan 8.240 nan 0.000 0.545 122 R N 0.786 121.200 120.500 -0.144 0.000 2.394 122 R HA 0.227 4.567 4.340 0.000 0.000 0.220 122 R C 1.030 177.342 176.300 0.021 0.000 0.887 122 R CA 0.269 56.352 56.100 -0.028 0.000 1.034 122 R CB 0.439 30.713 30.300 -0.044 0.000 1.179 122 R HN 0.491 nan 8.270 nan 0.000 0.561 123 S N 0.961 116.672 115.700 0.019 0.000 2.576 123 S HA 0.014 4.484 4.470 0.000 0.000 0.272 123 S C 1.011 175.659 174.600 0.081 0.000 1.352 123 S CA -0.482 57.743 58.200 0.043 0.000 1.021 123 S CB 1.128 64.350 63.200 0.037 0.000 0.887 123 S HN 0.029 nan 8.310 nan 0.000 0.542 124 E N 1.793 122.023 120.200 0.051 0.000 2.017 124 E HA -0.149 4.201 4.350 0.000 0.000 0.193 124 E C 2.558 179.189 176.600 0.052 0.000 0.997 124 E CA 1.575 58.001 56.400 0.044 0.000 0.804 124 E CB -1.200 28.515 29.700 0.024 0.000 0.757 124 E HN 0.862 nan 8.360 nan 0.000 0.448 125 A N 0.988 123.837 122.820 0.048 0.000 1.929 125 A HA -0.282 4.038 4.320 0.000 0.000 0.221 125 A C 2.176 179.798 177.584 0.063 0.000 1.211 125 A CA 2.168 54.232 52.037 0.044 0.000 0.657 125 A CB -1.083 17.943 19.000 0.043 0.000 0.827 125 A HN 0.401 nan 8.150 nan 0.000 0.462 126 Y N 0.125 120.413 120.300 -0.019 0.000 2.062 126 Y HA -0.163 4.387 4.550 0.000 0.000 0.272 126 Y C 2.119 178.008 175.900 -0.019 0.000 1.117 126 Y CA 1.937 60.023 58.100 -0.023 0.000 1.095 126 Y CB -0.734 37.706 38.460 -0.032 0.000 0.985 126 Y HN 0.201 nan 8.280 nan 0.000 0.479 127 L N 0.351 121.615 121.223 0.067 0.000 2.171 127 L HA -0.362 3.978 4.340 0.000 0.000 0.216 127 L C 2.549 179.348 176.870 -0.119 0.000 1.084 127 L CA 1.796 56.611 54.840 -0.042 0.000 0.771 127 L CB -0.727 41.366 42.059 0.057 0.000 0.890 127 L HN 0.405 nan 8.230 nan 0.000 0.437 128 Q N 0.594 120.348 119.800 -0.077 0.000 2.002 128 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 128 Q C 2.196 178.129 176.000 -0.112 0.000 0.988 128 Q CA 2.430 58.192 55.803 -0.069 0.000 0.843 128 Q CB -0.325 28.393 28.738 -0.034 0.000 0.908 128 Q HN 0.678 nan 8.270 nan 0.000 0.420 129 Q N -0.973 118.736 119.800 -0.152 0.000 2.084 129 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 129 Q C 1.982 177.846 176.000 -0.227 0.000 0.978 129 Q CA 1.852 57.558 55.803 -0.162 0.000 0.844 129 Q CB -0.614 28.038 28.738 -0.144 0.000 0.898 129 Q HN 0.257 nan 8.270 nan 0.000 0.426 130 V N 1.480 121.172 119.914 -0.369 0.000 2.453 130 V HA -0.274 3.846 4.120 0.000 0.000 0.252 130 V C 2.489 178.464 176.094 -0.198 0.000 1.068 130 V CA 1.998 64.091 62.300 -0.345 0.000 1.070 130 V CB -0.590 30.994 31.823 -0.398 0.000 0.664 130 V HN 0.425 nan 8.190 nan 0.000 0.461 131 Q N -0.776 118.936 119.800 -0.147 0.000 2.062 131 Q HA -0.129 4.211 4.340 0.000 0.000 0.196 131 Q C 2.122 178.082 176.000 -0.066 0.000 0.967 131 Q CA 1.291 57.044 55.803 -0.083 0.000 0.832 131 Q CB -0.514 28.190 28.738 -0.057 0.000 0.899 131 Q HN 0.616 nan 8.270 nan 0.000 0.442 132 D N 0.945 121.304 120.400 -0.070 0.000 2.182 132 D HA -0.145 4.495 4.640 0.000 0.000 0.201 132 D C 2.042 178.313 176.300 -0.048 0.000 0.986 132 D CA 0.567 54.541 54.000 -0.043 0.000 0.847 132 D CB 0.006 40.784 40.800 -0.037 0.000 0.942 132 D HN 0.146 nan 8.370 nan 0.000 0.467 133 L N 0.515 121.684 121.223 -0.089 0.000 2.005 133 L HA -0.174 4.167 4.340 0.000 0.000 0.207 133 L C 2.445 179.276 176.870 -0.065 0.000 1.072 133 L CA 0.909 55.688 54.840 -0.101 0.000 0.744 133 L CB -0.187 41.761 42.059 -0.185 0.000 0.895 133 L HN -0.148 nan 8.230 nan 0.000 0.433 134 V N 0.541 120.417 119.914 -0.064 0.000 2.282 134 V HA -0.390 3.730 4.120 0.000 0.000 0.249 134 V C 2.406 178.504 176.094 0.006 0.000 1.057 134 V CA 2.427 64.724 62.300 -0.005 0.000 1.032 134 V CB -0.587 31.234 31.823 -0.003 0.000 0.645 134 V HN 0.417 nan 8.190 nan 0.000 0.447 135 I N -0.934 119.634 120.570 -0.003 0.000 2.118 135 I HA -0.295 3.876 4.170 0.000 0.000 0.241 135 I C 2.437 178.560 176.117 0.010 0.000 1.070 135 I CA 1.552 62.859 61.300 0.013 0.000 1.327 135 I CB -0.428 37.584 38.000 0.020 0.000 1.034 135 I HN 0.281 nan 8.210 nan 0.000 0.405 136 L N 0.847 122.069 121.223 -0.002 0.000 2.012 136 L HA -0.268 4.072 4.340 0.000 0.000 0.210 136 L C 2.539 179.352 176.870 -0.095 0.000 1.073 136 L CA 1.901 56.719 54.840 -0.036 0.000 0.748 136 L CB -0.786 41.238 42.059 -0.058 0.000 0.891 136 L HN 0.275 nan 8.230 nan 0.000 0.431 137 E N -1.100 119.063 120.200 -0.062 0.000 2.070 137 E HA -0.254 4.096 4.350 0.000 0.000 0.197 137 E C 2.089 178.622 176.600 -0.112 0.000 1.004 137 E CA 1.728 58.086 56.400 -0.069 0.000 0.805 137 E CB -0.021 29.704 29.700 0.042 0.000 0.744 137 E HN 0.517 nan 8.360 nan 0.000 0.451 138 S N 0.368 116.032 115.700 -0.060 0.000 2.382 138 S HA -0.125 4.345 4.470 0.000 0.000 0.228 138 S C 1.952 176.494 174.600 -0.097 0.000 1.027 138 S CA 1.099 59.263 58.200 -0.060 0.000 0.991 138 S CB -0.203 63.003 63.200 0.010 0.000 0.823 138 S HN 0.307 nan 8.310 nan 0.000 0.469 139 I N 1.056 121.584 120.570 -0.071 0.000 2.315 139 I HA -0.148 4.022 4.170 0.000 0.000 0.248 139 I C 2.001 178.058 176.117 -0.101 0.000 1.117 139 I CA 1.053 62.313 61.300 -0.066 0.000 1.404 139 I CB -0.338 37.644 38.000 -0.030 0.000 1.071 139 I HN 0.244 nan 8.210 nan 0.000 0.419 140 I N 0.451 120.933 120.570 -0.146 0.000 2.142 140 I HA -0.304 3.866 4.170 0.000 0.000 0.240 140 I C 2.471 178.389 176.117 -0.331 0.000 1.078 140 I CA 1.494 62.688 61.300 -0.177 0.000 1.343 140 I CB -0.285 37.510 38.000 -0.342 0.000 1.046 140 I HN 0.167 nan 8.210 nan 0.000 0.405 141 L N 0.026 120.969 121.223 -0.466 0.000 2.042 141 L HA -0.291 4.049 4.340 0.000 0.000 0.210 141 L C 2.656 178.994 176.870 -0.887 0.000 1.076 141 L CA 1.664 55.999 54.840 -0.841 0.000 0.749 141 L CB -0.567 40.886 42.059 -1.010 0.000 0.893 141 L HN 0.332 nan 8.230 nan 0.000 0.432 142 Q N -1.137 118.385 119.800 -0.464 0.000 2.123 142 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 142 Q C 2.176 178.125 176.000 -0.084 0.000 0.966 142 Q CA 1.831 57.547 55.803 -0.146 0.000 0.845 142 Q CB -0.106 28.630 28.738 -0.003 0.000 0.907 142 Q HN 0.471 nan 8.270 nan 0.000 0.439 143 T N 1.322 115.794 114.554 -0.135 0.000 2.777 143 T HA -0.058 4.292 4.350 0.000 0.000 0.266 143 T C 1.560 176.276 174.700 0.026 0.000 1.040 143 T CA 0.811 62.849 62.100 -0.103 0.000 1.141 143 T CB -0.058 68.653 68.868 -0.262 0.000 0.868 143 T HN 0.195 nan 8.240 nan 0.000 0.444 144 L N 0.782 121.936 121.223 -0.114 0.000 2.610 144 L HA 0.212 4.552 4.340 0.000 0.000 0.232 144 L C 1.846 178.771 176.870 0.091 0.000 1.149 144 L CA 0.145 54.898 54.840 -0.144 0.000 0.872 144 L CB -0.842 40.949 42.059 -0.448 0.000 0.992 144 L HN 0.451 nan 8.230 nan 0.000 0.447 145 G N 0.011 108.887 108.800 0.127 0.000 2.296 145 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 145 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 145 G C 0.437 175.528 174.900 0.319 0.000 1.014 145 G CA 0.294 45.543 45.100 0.248 0.000 0.812 145 G HN 0.432 nan 8.290 nan 0.000 0.508 146 F N -1.587 118.352 119.950 -0.019 0.000 3.057 146 F HA -0.179 4.348 4.527 0.000 0.000 0.287 146 F C 0.906 176.684 175.800 -0.037 0.000 0.834 146 F CA 1.509 59.478 58.000 -0.051 0.000 1.147 146 F CB -1.290 37.694 39.000 -0.025 0.000 1.245 146 F HN 0.544 nan 8.300 nan 0.000 0.509 147 E N 1.163 121.397 120.200 0.057 0.000 2.001 147 E HA 0.384 4.734 4.350 0.000 0.000 0.279 147 E C 0.699 177.285 176.600 -0.022 0.000 1.045 147 E CA -0.284 56.149 56.400 0.055 0.000 0.833 147 E CB 0.340 30.098 29.700 0.096 0.000 1.077 147 E HN 0.513 nan 8.360 nan 0.000 0.397 148 L N 2.563 123.813 121.223 0.044 0.000 2.408 148 L HA 0.137 4.477 4.340 0.000 0.000 0.215 148 L C 0.858 177.829 176.870 0.167 0.000 1.081 148 L CA 0.105 55.015 54.840 0.116 0.000 0.840 148 L CB 0.241 42.353 42.059 0.089 0.000 1.002 148 L HN 0.316 nan 8.230 nan 0.000 0.468 149 T N 3.591 118.198 114.554 0.087 0.000 2.752 149 T HA 0.323 4.673 4.350 0.000 0.000 0.295 149 T C 0.006 174.708 174.700 0.003 0.000 0.923 149 T CA 0.210 62.338 62.100 0.046 0.000 1.112 149 T CB 0.734 69.627 68.868 0.043 0.000 0.884 149 T HN -0.092 nan 8.240 nan 0.000 0.525 150 I N 2.965 123.491 120.570 -0.074 0.000 2.474 150 I HA 0.402 4.572 4.170 0.000 0.000 0.294 150 I C 0.055 175.979 176.117 -0.323 0.000 1.005 150 I CA -1.043 60.130 61.300 -0.212 0.000 1.113 150 I CB 1.918 39.710 38.000 -0.347 0.000 1.289 150 I HN 0.528 nan 8.210 nan 0.000 0.436 151 D N 4.525 124.773 120.400 -0.254 0.000 2.193 151 D HA 0.354 4.994 4.640 0.000 0.000 0.244 151 D C -0.635 175.531 176.300 -0.224 0.000 1.064 151 D CA -0.016 53.902 54.000 -0.137 0.000 0.845 151 D CB 0.852 41.703 40.800 0.085 0.000 1.148 151 D HN 0.298 nan 8.370 nan 0.000 0.464 152 H N 3.189 122.362 119.070 0.172 0.000 2.529 152 H HA 0.259 4.815 4.556 0.000 0.000 0.348 152 H C -1.663 173.871 175.328 0.343 0.000 1.152 152 H CA -1.988 54.192 56.048 0.221 0.000 1.202 152 H CB 1.581 31.417 29.762 0.123 0.000 1.562 152 H HN 0.266 nan 8.280 nan 0.000 0.515 153 P HA -0.184 nan 4.420 nan 0.000 0.216 153 P C 0.886 178.392 177.300 0.345 0.000 1.153 153 P CA 1.531 64.862 63.100 0.385 0.000 0.858 153 P CB 0.235 32.073 31.700 0.231 0.000 0.789 154 H N -1.270 117.906 119.070 0.178 0.000 2.362 154 H HA -0.142 4.414 4.556 0.000 0.000 0.294 154 H C 1.876 177.322 175.328 0.197 0.000 1.113 154 H CA 2.158 58.283 56.048 0.129 0.000 1.253 154 H CB -1.739 28.037 29.762 0.023 0.000 1.363 154 H HN 0.135 nan 8.280 nan 0.000 0.494 155 T N 0.264 114.977 114.554 0.265 0.000 2.746 155 T HA -0.145 4.205 4.350 0.000 0.000 0.267 155 T C 1.569 176.239 174.700 -0.050 0.000 1.039 155 T CA 1.543 63.672 62.100 0.048 0.000 1.142 155 T CB -0.186 68.599 68.868 -0.138 0.000 0.866 155 T HN 0.620 nan 8.240 nan 0.000 0.444 156 H N 0.078 119.267 119.070 0.198 0.000 2.470 156 H HA 0.150 4.706 4.556 0.000 0.000 0.289 156 H C 2.450 177.899 175.328 0.203 0.000 1.033 156 H CA 0.590 56.749 56.048 0.185 0.000 1.331 156 H CB -0.352 29.513 29.762 0.172 0.000 1.414 156 H HN 0.210 nan 8.280 nan 0.000 0.545 157 V N 0.951 121.045 119.914 0.299 0.000 2.237 157 V HA -0.216 3.904 4.120 0.000 0.000 0.245 157 V C 2.771 179.006 176.094 0.235 0.000 1.046 157 V CA 1.428 63.882 62.300 0.258 0.000 1.007 157 V CB -0.597 31.354 31.823 0.212 0.000 0.638 157 V HN 0.169 nan 8.190 nan 0.000 0.445 158 V N -0.079 119.977 119.914 0.236 0.000 2.287 158 V HA -0.318 3.802 4.120 0.000 0.000 0.248 158 V C 2.402 178.584 176.094 0.148 0.000 1.053 158 V CA 2.407 64.819 62.300 0.186 0.000 1.027 158 V CB -0.791 31.141 31.823 0.182 0.000 0.646 158 V HN 0.540 nan 8.190 nan 0.000 0.447 159 K N -0.716 119.772 120.400 0.147 0.000 2.103 159 K HA -0.255 4.065 4.320 0.000 0.000 0.207 159 K C 2.292 178.989 176.600 0.161 0.000 1.048 159 K CA 2.008 58.376 56.287 0.135 0.000 0.930 159 K CB -0.427 32.150 32.500 0.129 0.000 0.716 159 K HN 0.577 nan 8.250 nan 0.000 0.444 160 C N 0.809 120.233 119.300 0.207 0.000 2.486 160 C HA -0.044 4.416 4.460 0.000 0.000 0.279 160 C C 2.877 177.975 174.990 0.180 0.000 1.302 160 C CA 1.665 60.824 59.018 0.234 0.000 1.720 160 C CB -1.054 26.884 27.740 0.329 0.000 2.030 160 C HN 0.735 nan 8.230 nan 0.000 0.490 161 T N -1.014 113.635 114.554 0.158 0.000 2.788 161 T HA -0.180 4.170 4.350 0.000 0.000 0.268 161 T C 1.713 176.467 174.700 0.089 0.000 1.044 161 T CA 1.441 63.613 62.100 0.121 0.000 1.139 161 T CB -0.483 68.450 68.868 0.107 0.000 0.867 161 T HN 0.629 nan 8.240 nan 0.000 0.454 162 Q N 0.654 120.505 119.800 0.085 0.000 2.079 162 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 162 Q C 2.421 178.456 176.000 0.057 0.000 0.974 162 Q CA 0.910 56.748 55.803 0.059 0.000 0.840 162 Q CB -0.643 28.130 28.738 0.058 0.000 0.898 162 Q HN 0.475 nan 8.270 nan 0.000 0.430 163 L N 1.116 122.383 121.223 0.074 0.000 2.083 163 L HA -0.115 4.225 4.340 0.000 0.000 0.209 163 L C 2.019 178.909 176.870 0.032 0.000 1.083 163 L CA 1.373 56.243 54.840 0.050 0.000 0.752 163 L CB -0.222 41.876 42.059 0.065 0.000 0.899 163 L HN 0.141 nan 8.230 nan 0.000 0.433 164 V N -3.693 116.270 119.914 0.080 0.000 3.647 164 V HA 0.269 4.389 4.120 0.000 0.000 0.279 164 V C 1.018 177.201 176.094 0.149 0.000 1.314 164 V CA -0.129 62.245 62.300 0.124 0.000 1.125 164 V CB -0.734 31.212 31.823 0.206 0.000 0.907 164 V HN 0.533 nan 8.190 nan 0.000 0.434 165 R N -0.226 120.316 120.500 0.071 0.000 3.422 165 R HA -0.151 4.189 4.340 0.000 0.000 0.267 165 R C 0.693 176.955 176.300 -0.063 0.000 1.074 165 R CA 0.578 56.686 56.100 0.013 0.000 0.718 165 R CB -2.231 28.076 30.300 0.011 0.000 1.157 165 R HN 0.946 nan 8.270 nan 0.000 0.440 166 A N 1.215 124.000 122.820 -0.059 0.000 2.475 166 A HA 0.271 4.591 4.320 0.000 0.000 0.239 166 A C 1.098 178.528 177.584 -0.257 0.000 1.087 166 A CA 0.499 52.385 52.037 -0.251 0.000 0.779 166 A CB 0.284 19.236 19.000 -0.080 0.000 1.036 166 A HN 0.582 nan 8.150 nan 0.000 0.506 167 S N 0.500 115.983 115.700 -0.360 0.000 2.593 167 S HA 0.180 4.650 4.470 0.000 0.000 0.269 167 S C 0.814 175.331 174.600 -0.137 0.000 1.334 167 S CA 0.084 58.140 58.200 -0.240 0.000 1.015 167 S CB 0.726 63.769 63.200 -0.263 0.000 0.912 167 S HN 0.638 nan 8.310 nan 0.000 0.541 168 K N 0.747 121.088 120.400 -0.098 0.000 2.113 168 K HA -0.193 4.127 4.320 0.000 0.000 0.208 168 K C 1.551 178.124 176.600 -0.045 0.000 1.047 168 K CA 1.972 58.222 56.287 -0.062 0.000 0.928 168 K CB -0.398 32.069 32.500 -0.056 0.000 0.716 168 K HN 0.774 nan 8.250 nan 0.000 0.446 169 D N 0.814 121.182 120.400 -0.054 0.000 2.144 169 D HA -0.137 4.503 4.640 0.000 0.000 0.200 169 D C 1.767 178.071 176.300 0.007 0.000 0.978 169 D CA 0.521 54.506 54.000 -0.025 0.000 0.833 169 D CB 0.100 40.878 40.800 -0.036 0.000 0.961 169 D HN 0.023 nan 8.370 nan 0.000 0.470 170 L N -0.045 121.161 121.223 -0.029 0.000 2.156 170 L HA 0.134 4.474 4.340 0.000 0.000 0.208 170 L C 2.057 178.962 176.870 0.059 0.000 1.095 170 L CA 1.653 56.502 54.840 0.014 0.000 0.770 170 L CB -0.608 41.412 42.059 -0.065 0.000 0.914 170 L HN 0.044 nan 8.230 nan 0.000 0.439 171 A N -0.864 121.973 122.820 0.029 0.000 1.902 171 A HA -0.246 4.074 4.320 0.000 0.000 0.217 171 A C 2.308 179.964 177.584 0.120 0.000 1.181 171 A CA 1.775 53.852 52.037 0.066 0.000 0.623 171 A CB -0.742 18.272 19.000 0.023 0.000 0.818 171 A HN 0.602 nan 8.150 nan 0.000 0.443 172 Q N -0.348 119.507 119.800 0.093 0.000 2.083 172 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 172 Q C 1.987 178.139 176.000 0.253 0.000 0.969 172 Q CA 2.192 58.074 55.803 0.131 0.000 0.838 172 Q CB -0.580 28.188 28.738 0.049 0.000 0.900 172 Q HN 0.575 nan 8.270 nan 0.000 0.436 173 T N 0.670 115.360 114.554 0.228 0.000 2.746 173 T HA -0.081 4.270 4.350 0.000 0.000 0.267 173 T C 2.079 176.969 174.700 0.316 0.000 1.039 173 T CA 1.505 63.797 62.100 0.321 0.000 1.142 173 T CB -0.174 68.861 68.868 0.278 0.000 0.866 173 T HN 0.247 nan 8.240 nan 0.000 0.444 174 S N 0.350 116.193 115.700 0.237 0.000 2.356 174 S HA -0.095 4.375 4.470 0.000 0.000 0.223 174 S C 1.725 176.448 174.600 0.205 0.000 1.032 174 S CA 1.035 59.350 58.200 0.191 0.000 1.005 174 S CB -0.514 62.783 63.200 0.162 0.000 0.867 174 S HN 0.604 nan 8.310 nan 0.000 0.449 175 Y N 1.191 121.570 120.300 0.131 0.000 2.181 175 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 175 Y C 2.079 178.081 175.900 0.171 0.000 1.146 175 Y CA 1.549 59.715 58.100 0.110 0.000 1.164 175 Y CB -0.440 38.114 38.460 0.157 0.000 0.982 175 Y HN 0.271 nan 8.280 nan 0.000 0.515 176 F N 0.171 120.269 119.950 0.247 0.000 2.171 176 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 176 F C 1.858 177.726 175.800 0.112 0.000 1.090 176 F CA 1.477 59.583 58.000 0.176 0.000 1.293 176 F CB -0.543 38.562 39.000 0.174 0.000 1.013 176 F HN 0.070 nan 8.300 nan 0.000 0.486 177 M N 0.270 119.859 119.600 -0.018 0.000 2.254 177 M HA 0.001 4.481 4.480 0.000 0.000 0.265 177 M C 2.497 178.839 176.300 0.070 0.000 1.066 177 M CA 1.279 56.538 55.300 -0.068 0.000 1.123 177 M CB -2.068 30.537 32.600 0.010 0.000 1.388 177 M HN 0.267 nan 8.290 nan 0.000 0.425 178 A N 0.027 122.802 122.820 -0.075 0.000 1.902 178 A HA -0.144 4.176 4.320 0.000 0.000 0.217 178 A C 2.346 179.874 177.584 -0.095 0.000 1.181 178 A CA 2.291 54.196 52.037 -0.220 0.000 0.623 178 A CB -1.118 17.404 19.000 -0.795 0.000 0.818 178 A HN 0.462 nan 8.150 nan 0.000 0.443 179 T N 0.882 115.411 114.554 -0.041 0.000 2.708 179 T HA -0.136 4.214 4.350 0.000 0.000 0.266 179 T C 1.776 176.639 174.700 0.273 0.000 1.037 179 T CA 1.466 63.731 62.100 0.274 0.000 1.146 179 T CB -0.424 68.634 68.868 0.316 0.000 0.865 179 T HN 0.514 nan 8.240 nan 0.000 0.435 180 N N 1.440 120.207 118.700 0.111 0.000 2.309 180 N HA -0.078 4.662 4.740 0.000 0.000 0.182 180 N C 2.239 177.878 175.510 0.214 0.000 1.018 180 N CA 1.371 54.499 53.050 0.130 0.000 0.876 180 N CB -0.428 38.055 38.487 -0.007 0.000 0.972 180 N HN 0.559 nan 8.380 nan 0.000 0.434 181 S N 0.877 116.684 115.700 0.178 0.000 2.382 181 S HA -0.021 4.450 4.470 0.000 0.000 0.228 181 S C 2.095 176.670 174.600 -0.041 0.000 1.027 181 S CA 0.541 58.654 58.200 -0.145 0.000 0.991 181 S CB -0.545 62.654 63.200 -0.000 0.000 0.823 181 S HN 0.218 nan 8.310 nan 0.000 0.469 182 L N 0.485 121.788 121.223 0.133 0.000 2.072 182 L HA -0.037 4.303 4.340 0.000 0.000 0.205 182 L C 3.075 180.062 176.870 0.195 0.000 1.079 182 L CA 1.493 56.432 54.840 0.164 0.000 0.752 182 L CB -0.767 41.383 42.059 0.151 0.000 0.906 182 L HN 0.426 nan 8.230 nan 0.000 0.436 183 H N 0.085 119.217 119.070 0.103 0.000 2.299 183 H HA -0.076 4.480 4.556 -0.000 0.000 0.302 183 H C 2.199 177.574 175.328 0.079 0.000 1.078 183 H CA 1.639 57.743 56.048 0.093 0.000 1.323 183 H CB 0.177 29.986 29.762 0.078 0.000 1.381 183 H HN 0.311 nan 8.280 nan 0.000 0.498 184 L N 0.176 121.492 121.223 0.156 0.000 2.463 184 L HA 0.071 4.412 4.340 0.000 0.000 0.219 184 L C 1.350 178.153 176.870 -0.113 0.000 1.088 184 L CA 0.351 55.216 54.840 0.042 0.000 0.849 184 L CB 0.192 42.297 42.059 0.077 0.000 1.012 184 L HN 0.179 nan 8.230 nan 0.000 0.468 185 T N -3.289 111.093 114.554 -0.287 0.000 2.905 185 T HA 0.340 4.690 4.350 0.000 0.000 0.283 185 T C 0.580 175.047 174.700 -0.388 0.000 1.031 185 T CA 0.002 61.795 62.100 -0.513 0.000 1.002 185 T CB 1.845 69.959 68.868 -1.256 0.000 1.200 185 T HN 0.063 nan 8.240 nan 0.000 0.560 186 T N -0.632 113.700 114.554 -0.369 0.000 3.269 186 T HA 0.307 4.657 4.350 0.000 0.000 0.269 186 T C 0.622 175.300 174.700 -0.036 0.000 0.993 186 T CA -0.567 61.333 62.100 -0.333 0.000 0.909 186 T CB -0.719 68.042 68.868 -0.178 0.000 1.115 186 T HN 0.403 nan 8.240 nan 0.000 0.543 187 F N 2.915 122.804 119.950 -0.101 0.000 2.216 187 F HA -0.036 4.491 4.527 0.000 0.000 0.300 187 F C 2.710 178.559 175.800 0.081 0.000 1.085 187 F CA 0.558 58.591 58.000 0.055 0.000 1.326 187 F CB -0.988 38.054 39.000 0.071 0.000 1.027 187 F HN 0.483 nan 8.300 nan 0.000 0.497 188 S N -0.366 115.453 115.700 0.199 0.000 2.469 188 S HA -0.118 4.352 4.470 0.000 0.000 0.238 188 S C 1.666 176.348 174.600 0.136 0.000 0.998 188 S CA 0.849 59.159 58.200 0.184 0.000 0.957 188 S CB -0.736 62.550 63.200 0.143 0.000 0.764 188 S HN 0.455 nan 8.310 nan 0.000 0.514 189 L N -0.223 121.063 121.223 0.106 0.000 2.640 189 L HA 0.298 4.638 4.340 0.000 0.000 0.230 189 L C 2.184 179.182 176.870 0.213 0.000 1.123 189 L CA 0.136 55.071 54.840 0.159 0.000 0.900 189 L CB -0.059 42.123 42.059 0.206 0.000 1.146 189 L HN 0.349 nan 8.230 nan 0.000 0.484 190 Q N -1.607 118.265 119.800 0.121 0.000 2.459 190 Q HA 0.190 4.530 4.340 0.000 0.000 0.260 190 Q C -0.635 175.088 176.000 -0.461 0.000 0.828 190 Q CA 0.222 55.883 55.803 -0.237 0.000 0.987 190 Q CB 0.995 29.322 28.738 -0.684 0.000 1.216 190 Q HN 0.218 nan 8.270 nan 0.000 0.558 191 Y N 0.951 121.380 120.300 0.214 0.000 2.485 191 Y HA 0.319 4.869 4.550 0.000 0.000 0.345 191 Y C 0.334 176.274 175.900 0.066 0.000 0.998 191 Y CA -1.462 56.638 58.100 0.001 0.000 1.059 191 Y CB 1.299 39.684 38.460 -0.125 0.000 1.234 191 Y HN -0.103 nan 8.280 nan 0.000 0.461 192 T N -0.890 113.659 114.554 -0.009 0.000 2.900 192 T HA 0.103 4.453 4.350 0.000 0.000 0.307 192 T C -2.038 172.706 174.700 0.075 0.000 1.065 192 T CA -1.356 60.740 62.100 -0.007 0.000 1.105 192 T CB 1.011 69.787 68.868 -0.153 0.000 0.979 192 T HN 0.380 nan 8.240 nan 0.000 0.544 193 P HA -0.070 nan 4.420 nan 0.000 0.217 193 P C -1.550 175.730 177.300 -0.034 0.000 1.151 193 P CA 1.238 64.412 63.100 0.124 0.000 0.849 193 P CB -0.997 30.830 31.700 0.212 0.000 0.787 194 P HA -0.095 nan 4.420 nan 0.000 0.216 194 P C 1.572 178.810 177.300 -0.103 0.000 1.153 194 P CA 1.048 63.916 63.100 -0.386 0.000 0.844 194 P CB -0.371 31.069 31.700 -0.434 0.000 0.787 195 V N -0.445 119.413 119.914 -0.094 0.000 2.358 195 V HA -0.181 3.939 4.120 0.000 0.000 0.246 195 V C 2.424 178.471 176.094 -0.079 0.000 1.047 195 V CA 1.687 63.921 62.300 -0.109 0.000 1.035 195 V CB -1.235 30.503 31.823 -0.140 0.000 0.658 195 V HN -0.046 nan 8.190 nan 0.000 0.452 196 V N 0.472 120.385 119.914 -0.001 0.000 2.407 196 V HA -0.257 3.863 4.120 0.000 0.000 0.248 196 V C 2.703 178.866 176.094 0.115 0.000 1.055 196 V CA 1.911 64.246 62.300 0.057 0.000 1.049 196 V CB -1.174 30.754 31.823 0.174 0.000 0.662 196 V HN 0.558 nan 8.190 nan 0.000 0.455 197 A N -1.016 121.887 122.820 0.137 0.000 1.902 197 A HA -0.261 4.059 4.320 0.000 0.000 0.217 197 A C 2.366 180.095 177.584 0.243 0.000 1.181 197 A CA 2.203 54.359 52.037 0.198 0.000 0.623 197 A CB -1.107 18.052 19.000 0.264 0.000 0.818 197 A HN 0.584 nan 8.150 nan 0.000 0.443 198 C N -1.254 118.181 119.300 0.224 0.000 2.429 198 C HA -0.056 4.404 4.460 0.000 0.000 0.277 198 C C 2.758 177.938 174.990 0.318 0.000 1.262 198 C CA 1.047 60.272 59.018 0.345 0.000 1.733 198 C CB -1.221 26.563 27.740 0.075 0.000 2.010 198 C HN 0.470 nan 8.230 nan 0.000 0.483 199 V N 0.053 120.043 119.914 0.126 0.000 2.295 199 V HA -0.274 3.846 4.120 0.000 0.000 0.246 199 V C 2.439 178.658 176.094 0.208 0.000 1.049 199 V CA 2.303 64.674 62.300 0.118 0.000 1.024 199 V CB -0.901 30.930 31.823 0.013 0.000 0.648 199 V HN 0.673 nan 8.190 nan 0.000 0.447 200 C N -0.388 119.043 119.300 0.218 0.000 2.422 200 C HA -0.064 4.396 4.460 0.000 0.000 0.279 200 C C 2.549 177.605 174.990 0.110 0.000 1.305 200 C CA 0.671 59.794 59.018 0.175 0.000 1.757 200 C CB -1.027 26.816 27.740 0.171 0.000 1.962 200 C HN 0.522 nan 8.230 nan 0.000 0.499 201 I N -0.403 120.267 120.570 0.166 0.000 2.339 201 I HA -0.129 4.041 4.170 0.000 0.000 0.245 201 I C 2.616 178.740 176.117 0.012 0.000 1.096 201 I CA 1.389 62.728 61.300 0.064 0.000 1.408 201 I CB -0.591 37.407 38.000 -0.002 0.000 1.092 201 I HN 0.329 nan 8.210 nan 0.000 0.423 202 H N 1.048 120.164 119.070 0.076 0.000 2.319 202 H HA -0.259 4.297 4.556 0.000 0.000 0.297 202 H C 1.917 177.186 175.328 -0.099 0.000 1.097 202 H CA 2.103 58.202 56.048 0.086 0.000 1.285 202 H CB -0.207 29.664 29.762 0.183 0.000 1.368 202 H HN 0.148 nan 8.280 nan 0.000 0.495 203 L N 0.339 121.460 121.223 -0.169 0.000 1.994 203 L HA -0.031 4.309 4.340 0.000 0.000 0.208 203 L C 2.530 179.020 176.870 -0.633 0.000 1.071 203 L CA 2.128 56.642 54.840 -0.544 0.000 0.745 203 L CB -1.505 40.184 42.059 -0.617 0.000 0.892 203 L HN 0.382 nan 8.230 nan 0.000 0.431 204 A N -1.464 121.177 122.820 -0.298 0.000 1.940 204 A HA -0.269 4.051 4.320 0.000 0.000 0.219 204 A C 2.415 180.007 177.584 0.013 0.000 1.176 204 A CA 1.932 53.947 52.037 -0.036 0.000 0.631 204 A CB -1.533 17.517 19.000 0.083 0.000 0.814 204 A HN 0.636 nan 8.150 nan 0.000 0.446 205 C N -0.621 118.646 119.300 -0.055 0.000 2.435 205 C HA -0.039 4.421 4.460 0.000 0.000 0.279 205 C C 2.728 177.701 174.990 -0.028 0.000 1.321 205 C CA 1.120 60.145 59.018 0.011 0.000 1.752 205 C CB -0.839 26.839 27.740 -0.102 0.000 1.959 205 C HN 0.560 nan 8.230 nan 0.000 0.500 206 K N -0.536 119.749 120.400 -0.190 0.000 2.062 206 K HA -0.112 4.208 4.320 0.000 0.000 0.205 206 K C 1.879 178.499 176.600 0.033 0.000 1.051 206 K CA 1.120 57.307 56.287 -0.167 0.000 0.941 206 K CB -0.306 31.984 32.500 -0.349 0.000 0.719 206 K HN 0.556 nan 8.250 nan 0.000 0.440 207 W N 1.602 122.886 121.300 -0.028 0.000 2.421 207 W HA -0.053 4.607 4.660 0.000 0.000 0.270 207 W C 1.667 178.192 176.519 0.010 0.000 1.233 207 W CA 1.016 58.353 57.345 -0.013 0.000 1.226 207 W CB -0.621 28.828 29.460 -0.018 0.000 1.121 207 W HN 0.084 nan 8.180 nan 0.000 0.579 208 S N -1.494 114.350 115.700 0.240 0.000 2.602 208 S HA 0.067 4.537 4.470 0.000 0.000 0.240 208 S C 0.617 175.318 174.600 0.168 0.000 0.992 208 S CA -0.175 58.128 58.200 0.171 0.000 0.971 208 S CB -0.910 62.379 63.200 0.147 0.000 0.855 208 S HN 0.377 nan 8.310 nan 0.000 0.481 209 N N 0.679 119.467 118.700 0.148 0.000 2.701 209 N HA -0.218 4.522 4.740 0.000 0.000 0.252 209 N C -0.904 174.721 175.510 0.191 0.000 1.002 209 N CA 0.363 53.487 53.050 0.124 0.000 0.758 209 N CB -0.720 37.827 38.487 0.100 0.000 0.937 209 N HN 0.758 nan 8.380 nan 0.000 0.538 210 W N 1.348 122.639 121.300 -0.016 0.000 2.433 210 W HA 0.502 5.162 4.660 0.000 0.000 0.315 210 W C -0.426 176.078 176.519 -0.025 0.000 1.087 210 W CA -0.931 56.401 57.345 -0.023 0.000 1.205 210 W CB 1.055 30.489 29.460 -0.043 0.000 1.288 210 W HN 0.072 nan 8.180 nan 0.000 0.504 211 E N 5.876 125.808 120.200 -0.447 0.000 2.376 211 E HA 0.302 4.652 4.350 0.000 0.000 0.236 211 E C -0.348 175.800 176.600 -0.753 0.000 0.962 211 E CA -0.417 55.713 56.400 -0.449 0.000 0.768 211 E CB -0.190 29.427 29.700 -0.139 0.000 1.236 211 E HN 0.429 nan 8.360 nan 0.000 0.431 212 I N 5.115 124.981 120.570 -1.174 0.000 2.943 212 I HA -0.062 4.108 4.170 0.000 0.000 0.296 212 I C -1.650 174.282 176.117 -0.308 0.000 1.220 212 I CA -0.903 59.785 61.300 -1.020 0.000 1.409 212 I CB -0.041 37.392 38.000 -0.946 0.000 1.374 212 I HN 0.356 nan 8.210 nan 0.000 0.545 213 P HA 0.018 nan 4.420 nan 0.000 0.266 213 P C -0.617 176.675 177.300 -0.012 0.000 1.195 213 P CA -0.211 62.862 63.100 -0.044 0.000 0.768 213 P CB 0.418 32.115 31.700 -0.006 0.000 0.838 214 V N 3.288 123.195 119.914 -0.013 0.000 2.470 214 V HA 0.028 4.148 4.120 0.000 0.000 0.276 214 V C 0.642 176.684 176.094 -0.086 0.000 1.040 214 V CA -0.048 62.195 62.300 -0.094 0.000 1.008 214 V CB 0.321 32.019 31.823 -0.208 0.000 0.990 214 V HN 0.568 nan 8.190 nan 0.000 0.477 215 S N 3.784 119.442 115.700 -0.069 0.000 2.563 215 S HA 0.032 4.502 4.470 0.000 0.000 0.294 215 S C 0.936 175.513 174.600 -0.039 0.000 1.279 215 S CA -0.014 58.165 58.200 -0.034 0.000 1.069 215 S CB 0.054 63.275 63.200 0.036 0.000 0.828 215 S HN 1.123 nan 8.310 nan 0.000 0.497 216 T N 1.569 116.108 114.554 -0.025 0.000 2.288 216 T HA -0.141 4.209 4.350 0.000 0.000 0.190 216 T C 0.187 174.867 174.700 -0.033 0.000 1.069 216 T CA 0.235 62.321 62.100 -0.023 0.000 1.315 216 T CB -0.524 68.338 68.868 -0.010 0.000 1.007 216 T HN 0.752 nan 8.240 nan 0.000 0.447 217 D N 2.327 122.701 120.400 -0.045 0.000 2.779 217 D HA -0.129 4.511 4.640 0.000 0.000 0.223 217 D C 0.668 176.927 176.300 -0.068 0.000 1.227 217 D CA 2.051 56.020 54.000 -0.052 0.000 0.653 217 D CB -1.150 39.629 40.800 -0.034 0.000 0.973 217 D HN 1.162 nan 8.370 nan 0.000 0.402 218 G N 0.120 108.856 108.800 -0.106 0.000 2.795 218 G HA2 0.325 4.285 3.960 0.000 0.000 0.127 218 G HA3 0.325 4.285 3.960 0.000 0.000 0.127 218 G C -0.805 173.962 174.900 -0.222 0.000 1.203 218 G CA -0.541 44.483 45.100 -0.126 0.000 1.145 218 G HN 0.226 nan 8.290 nan 0.000 0.580 219 K N 0.653 120.932 120.400 -0.202 0.000 2.180 219 K HA 0.385 4.705 4.320 0.000 0.000 0.251 219 K C -0.479 175.890 176.600 -0.385 0.000 1.014 219 K CA -0.315 55.791 56.287 -0.302 0.000 0.913 219 K CB 0.398 32.701 32.500 -0.330 0.000 1.008 219 K HN 0.404 nan 8.250 nan 0.000 0.490 220 H N 1.188 119.926 119.070 -0.554 0.000 2.482 220 H HA -0.013 4.543 4.556 0.000 0.000 0.344 220 H C 1.154 176.035 175.328 -0.745 0.000 1.151 220 H CA -0.432 55.110 56.048 -0.844 0.000 1.300 220 H CB 0.685 29.311 29.762 -1.892 0.000 1.494 220 H HN 0.883 nan 8.280 nan 0.000 0.542 221 W N 2.454 123.592 121.300 -0.270 0.000 2.290 221 W HA -0.265 4.395 4.660 0.000 0.000 0.311 221 W C 1.326 177.901 176.519 0.094 0.000 1.238 221 W CA 1.421 58.744 57.345 -0.037 0.000 1.255 221 W CB -1.386 28.062 29.460 -0.020 0.000 1.145 221 W HN 0.746 nan 8.180 nan 0.000 0.506 222 W N 1.599 122.290 121.300 -1.015 0.000 2.525 222 W HA 0.117 4.777 4.660 0.000 0.000 0.259 222 W C 1.599 177.916 176.519 -0.335 0.000 1.253 222 W CA 1.255 58.032 57.345 -0.947 0.000 1.262 222 W CB -1.389 27.203 29.460 -1.447 0.000 1.122 222 W HN -0.034 nan 8.180 nan 0.000 0.607 223 E N -0.358 119.519 120.200 -0.539 0.000 2.418 223 E HA -0.147 4.203 4.350 0.000 0.000 0.197 223 E C 0.675 177.104 176.600 -0.284 0.000 1.026 223 E CA 0.690 56.888 56.400 -0.337 0.000 0.862 223 E CB -0.307 29.101 29.700 -0.487 0.000 0.799 223 E HN 0.446 nan 8.360 nan 0.000 0.518 224 Y N -1.360 118.890 120.300 -0.082 0.000 2.468 224 Y HA 0.040 4.590 4.550 0.000 0.000 0.268 224 Y C 1.375 177.325 175.900 0.084 0.000 1.177 224 Y CA -0.041 58.069 58.100 0.018 0.000 1.265 224 Y CB 0.805 39.300 38.460 0.059 0.000 1.103 224 Y HN -0.079 nan 8.280 nan 0.000 0.522 225 V N -1.834 118.189 119.914 0.182 0.000 3.137 225 V HA 0.118 4.238 4.120 0.000 0.000 0.236 225 V C -0.035 176.105 176.094 0.078 0.000 1.260 225 V CA 0.395 62.807 62.300 0.186 0.000 1.244 225 V CB 1.022 32.996 31.823 0.250 0.000 1.016 225 V HN 0.130 nan 8.190 nan 0.000 0.477 226 D N -0.753 119.668 120.400 0.034 0.000 2.927 226 D HA 0.445 5.085 4.640 0.000 0.000 0.219 226 D C 0.215 176.507 176.300 -0.013 0.000 1.248 226 D CA 0.357 54.347 54.000 -0.016 0.000 0.861 226 D CB 2.747 43.514 40.800 -0.055 0.000 1.677 226 D HN 0.046 nan 8.370 nan 0.000 0.511 227 A N 2.088 124.886 122.820 -0.037 0.000 2.169 227 A HA 0.017 4.337 4.320 0.000 0.000 0.212 227 A C 1.713 179.278 177.584 -0.032 0.000 1.153 227 A CA 1.563 53.576 52.037 -0.041 0.000 0.756 227 A CB -0.245 18.722 19.000 -0.055 0.000 0.813 227 A HN 0.645 nan 8.150 nan 0.000 0.471 228 T N -3.224 111.300 114.554 -0.050 0.000 3.044 228 T HA 0.167 4.517 4.350 0.000 0.000 0.255 228 T C 0.648 175.291 174.700 -0.095 0.000 1.073 228 T CA 0.314 62.373 62.100 -0.067 0.000 1.125 228 T CB -0.673 68.146 68.868 -0.081 0.000 0.908 228 T HN -0.041 nan 8.240 nan 0.000 0.480 229 V N 3.832 123.677 119.914 -0.115 0.000 2.720 229 V HA 0.311 4.431 4.120 0.000 0.000 0.307 229 V C 0.994 176.901 176.094 -0.311 0.000 1.071 229 V CA 0.539 62.686 62.300 -0.255 0.000 1.199 229 V CB 0.145 31.784 31.823 -0.307 0.000 0.900 229 V HN 0.828 nan 8.190 nan 0.000 0.494 230 T N 2.394 116.666 114.554 -0.470 0.000 2.916 230 T HA 0.500 4.850 4.350 0.000 0.000 0.292 230 T C 0.495 174.699 174.700 -0.827 0.000 1.055 230 T CA -0.723 61.104 62.100 -0.455 0.000 1.009 230 T CB 1.644 70.362 68.868 -0.250 0.000 1.118 230 T HN 0.308 nan 8.240 nan 0.000 0.497 231 L N 0.921 121.630 121.223 -0.857 0.000 2.131 231 L HA 0.065 4.405 4.340 0.000 0.000 0.210 231 L C 2.256 178.795 176.870 -0.552 0.000 1.092 231 L CA 1.931 56.211 54.840 -0.933 0.000 0.759 231 L CB -1.120 40.582 42.059 -0.596 0.000 0.903 231 L HN 0.809 nan 8.230 nan 0.000 0.435 232 E N -0.284 119.695 120.200 -0.369 0.000 2.070 232 E HA -0.266 4.084 4.350 0.000 0.000 0.197 232 E C 2.029 178.461 176.600 -0.280 0.000 1.004 232 E CA 1.774 58.023 56.400 -0.252 0.000 0.805 232 E CB -0.700 28.893 29.700 -0.177 0.000 0.744 232 E HN 0.448 nan 8.360 nan 0.000 0.451 233 L N 0.266 121.282 121.223 -0.346 0.000 2.046 233 L HA -0.111 4.229 4.340 0.000 0.000 0.208 233 L C 1.943 178.567 176.870 -0.410 0.000 1.077 233 L CA 1.530 56.156 54.840 -0.357 0.000 0.747 233 L CB -0.354 41.472 42.059 -0.388 0.000 0.896 233 L HN 0.160 nan 8.230 nan 0.000 0.432 234 L N -0.820 120.073 121.223 -0.549 0.000 2.046 234 L HA -0.228 4.112 4.340 0.000 0.000 0.208 234 L C 2.302 178.992 176.870 -0.300 0.000 1.077 234 L CA 1.470 55.967 54.840 -0.573 0.000 0.747 234 L CB -0.966 40.454 42.059 -1.065 0.000 0.896 234 L HN 0.313 nan 8.230 nan 0.000 0.432 235 D N -0.175 120.081 120.400 -0.239 0.000 2.097 235 D HA -0.225 4.415 4.640 0.000 0.000 0.195 235 D C 1.987 178.289 176.300 0.003 0.000 0.989 235 D CA 1.344 55.337 54.000 -0.011 0.000 0.827 235 D CB -0.030 40.746 40.800 -0.041 0.000 0.966 235 D HN 0.413 nan 8.370 nan 0.000 0.456 236 E N 0.741 120.904 120.200 -0.061 0.000 2.023 236 E HA -0.170 4.180 4.350 0.000 0.000 0.196 236 E C 2.413 179.041 176.600 0.047 0.000 1.003 236 E CA 0.778 57.179 56.400 0.001 0.000 0.809 236 E CB -0.192 29.474 29.700 -0.057 0.000 0.755 236 E HN 0.188 nan 8.360 nan 0.000 0.449 237 L N 0.514 121.682 121.223 -0.093 0.000 2.079 237 L HA -0.171 4.169 4.340 0.000 0.000 0.210 237 L C 2.730 179.684 176.870 0.140 0.000 1.081 237 L CA 1.610 56.383 54.840 -0.112 0.000 0.752 237 L CB -0.686 41.069 42.059 -0.507 0.000 0.896 237 L HN 0.287 nan 8.230 nan 0.000 0.433 238 T N -2.018 112.611 114.554 0.125 0.000 2.788 238 T HA -0.231 4.119 4.350 0.000 0.000 0.268 238 T C 1.834 176.658 174.700 0.206 0.000 1.044 238 T CA 1.515 63.724 62.100 0.182 0.000 1.139 238 T CB -0.244 68.709 68.868 0.142 0.000 0.867 238 T HN 0.402 nan 8.240 nan 0.000 0.454 239 H N 1.209 120.333 119.070 0.089 0.000 2.353 239 H HA 0.018 4.574 4.556 0.000 0.000 0.300 239 H C 2.292 177.705 175.328 0.141 0.000 1.090 239 H CA 2.040 58.139 56.048 0.085 0.000 1.327 239 H CB -0.171 29.624 29.762 0.054 0.000 1.383 239 H HN 0.427 nan 8.280 nan 0.000 0.508 240 E N -0.672 119.618 120.200 0.151 0.000 2.077 240 E HA -0.197 4.153 4.350 0.000 0.000 0.193 240 E C 2.130 178.865 176.600 0.226 0.000 0.989 240 E CA 0.992 57.480 56.400 0.147 0.000 0.800 240 E CB -0.354 29.526 29.700 0.299 0.000 0.746 240 E HN 0.586 nan 8.360 nan 0.000 0.452 241 F N 0.726 120.781 119.950 0.176 0.000 2.134 241 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 241 F C 1.988 177.802 175.800 0.024 0.000 1.097 241 F CA 0.570 58.621 58.000 0.085 0.000 1.264 241 F CB 0.152 39.260 39.000 0.180 0.000 1.001 241 F HN 0.042 nan 8.300 nan 0.000 0.479 242 L N -0.122 121.232 121.223 0.218 0.000 2.093 242 L HA -0.240 4.100 4.340 0.000 0.000 0.208 242 L C 2.416 179.322 176.870 0.059 0.000 1.085 242 L CA 1.222 56.124 54.840 0.103 0.000 0.755 242 L CB -0.773 41.336 42.059 0.084 0.000 0.904 242 L HN 0.210 nan 8.230 nan 0.000 0.435 243 Q N 0.082 119.871 119.800 -0.019 0.000 2.050 243 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 243 Q C 2.338 178.344 176.000 0.010 0.000 0.980 243 Q CA 1.591 57.364 55.803 -0.051 0.000 0.840 243 Q CB -0.167 28.493 28.738 -0.130 0.000 0.898 243 Q HN 0.502 nan 8.270 nan 0.000 0.424 244 I N 0.601 121.195 120.570 0.040 0.000 2.208 244 I HA -0.321 3.849 4.170 0.000 0.000 0.245 244 I C 2.199 178.356 176.117 0.066 0.000 1.097 244 I CA 1.125 62.446 61.300 0.034 0.000 1.363 244 I CB -0.236 37.760 38.000 -0.007 0.000 1.051 244 I HN 0.230 nan 8.210 nan 0.000 0.413 245 L N 0.164 121.459 121.223 0.120 0.000 2.083 245 L HA -0.206 4.134 4.340 0.000 0.000 0.209 245 L C 2.341 179.240 176.870 0.049 0.000 1.083 245 L CA 1.117 56.014 54.840 0.094 0.000 0.752 245 L CB -0.305 41.810 42.059 0.094 0.000 0.899 245 L HN 0.186 nan 8.230 nan 0.000 0.433 246 E N 0.127 120.352 120.200 0.041 0.000 2.478 246 E HA -0.119 4.231 4.350 0.000 0.000 0.198 246 E C 1.298 177.905 176.600 0.011 0.000 1.046 246 E CA 0.739 57.153 56.400 0.023 0.000 0.870 246 E CB 0.170 29.883 29.700 0.021 0.000 0.818 246 E HN 0.231 nan 8.360 nan 0.000 0.527 247 K N 0.005 120.410 120.400 0.010 0.000 2.373 247 K HA 0.099 4.419 4.320 0.000 0.000 0.202 247 K C 0.135 176.731 176.600 -0.008 0.000 1.025 247 K CA 0.278 56.563 56.287 -0.003 0.000 1.115 247 K CB 0.783 33.277 32.500 -0.011 0.000 0.858 247 K HN 0.136 nan 8.250 nan 0.000 0.525 248 T N -1.348 113.207 114.554 0.002 0.000 2.882 248 T HA 0.156 4.506 4.350 0.000 0.000 0.287 248 T C -1.962 172.734 174.700 -0.007 0.000 1.014 248 T CA -1.622 60.477 62.100 -0.001 0.000 1.049 248 T CB 1.312 70.187 68.868 0.012 0.000 1.001 248 T HN -0.249 nan 8.240 nan 0.000 0.525 249 P HA -0.189 nan 4.420 nan 0.000 0.216 249 P C 1.062 178.356 177.300 -0.009 0.000 1.167 249 P CA 1.292 64.384 63.100 -0.014 0.000 0.933 249 P CB -0.137 31.555 31.700 -0.014 0.000 0.793 250 N N -1.053 117.644 118.700 -0.006 0.000 2.567 250 N HA -0.047 4.693 4.740 0.000 0.000 0.195 250 N C 0.433 175.939 175.510 -0.006 0.000 1.242 250 N CA 0.610 53.656 53.050 -0.006 0.000 0.884 250 N CB -0.395 38.089 38.487 -0.005 0.000 1.007 250 N HN 0.232 nan 8.380 nan 0.000 0.450 251 R N 0.006 120.503 120.500 -0.004 0.000 2.776 251 R HA 0.410 4.750 4.340 0.000 0.000 0.391 251 R C -0.604 175.694 176.300 -0.003 0.000 1.116 251 R CA -0.018 56.081 56.100 -0.003 0.000 1.056 251 R CB 0.587 30.888 30.300 0.002 0.000 1.369 251 R HN 0.027 nan 8.270 nan 0.000 0.590 261 C N 0.000 119.294 119.300 -0.010 0.000 2.653 261 C HA 0.000 4.460 4.460 0.000 0.000 0.325 261 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 261 C CB 0.000 27.733 27.740 -0.013 0.000 2.134 261 C HN 0.000 nan 8.230 nan 0.000 0.568