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 3kkz_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTIHDFELNL ICDFFSNXER QGPGSPEVTL KALSFIDNLT EKSLIADIGC DATA SEQUENCE GTGGQTXVLA GHVTGQVTGL DFLSGFIDIF NRNARQSGLQ NRVTGIVGSX DATA SEQUENCE DDLPFRNEEL DLIWSEGAIY NIGFERGLNE WRKYLKKGGY LAVSECSWFT DATA SEQUENCE DERPAEINDF WXDAYPEIDT IPNQVAKIHK AGYLPVATFI LPENCWTDHY DATA SEQUENCE FTPKVAAQKI FLTKYAGNKI AEEFSXLQSI EEELYHKYKE YYGYTFFIAK DATA SEQUENCE KIRLLE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.644 176.600 0.074 0.000 0.988 6 K CA 0.000 56.330 56.287 0.072 0.000 0.838 6 K CB 0.000 32.535 32.500 0.058 0.000 1.064 7 T N -2.980 111.640 114.554 0.110 0.000 2.927 7 T HA 0.683 5.033 4.350 -0.001 0.000 0.286 7 T C 1.218 175.943 174.700 0.042 0.000 1.040 7 T CA -0.251 61.914 62.100 0.108 0.000 1.010 7 T CB 1.326 70.378 68.868 0.306 0.000 1.177 7 T HN 0.084 nan 8.240 nan 0.000 0.546 8 I N 0.768 121.267 120.570 -0.118 0.000 2.361 8 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 8 I C 2.530 178.606 176.117 -0.067 0.000 1.133 8 I CA 1.232 62.453 61.300 -0.130 0.000 1.413 8 I CB -0.430 37.426 38.000 -0.239 0.000 1.073 8 I HN 0.709 nan 8.210 nan 0.000 0.424 9 H N 0.252 119.387 119.070 0.108 0.000 2.353 9 H HA -0.145 4.411 4.556 -0.001 0.000 0.300 9 H C 1.592 176.980 175.328 0.099 0.000 1.090 9 H CA 1.286 57.390 56.048 0.094 0.000 1.327 9 H CB -0.422 29.378 29.762 0.064 0.000 1.383 9 H HN 0.396 nan 8.280 nan 0.000 0.508 10 D N 0.619 121.160 120.400 0.234 0.000 2.117 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 10 D C 2.047 178.445 176.300 0.163 0.000 0.987 10 D CA 0.667 54.773 54.000 0.177 0.000 0.829 10 D CB -0.508 40.389 40.800 0.162 0.000 0.961 10 D HN 0.206 nan 8.370 nan 0.000 0.460 11 F N 2.124 122.093 119.950 0.033 0.000 2.186 11 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 11 F C 2.254 178.045 175.800 -0.016 0.000 1.090 11 F CA 1.046 59.053 58.000 0.011 0.000 1.307 11 F CB 0.135 39.135 39.000 0.000 0.000 1.019 11 F HN -0.202 nan 8.300 nan 0.000 0.489 12 E N 0.554 120.807 120.200 0.088 0.000 2.038 12 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 12 E C 2.512 179.044 176.600 -0.113 0.000 1.000 12 E CA 1.524 57.914 56.400 -0.017 0.000 0.803 12 E CB -0.864 28.892 29.700 0.094 0.000 0.750 12 E HN 0.434 nan 8.360 nan 0.000 0.448 13 L N 0.990 122.199 121.223 -0.024 0.000 2.081 13 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 13 L C 2.428 179.228 176.870 -0.116 0.000 1.080 13 L CA 1.488 56.309 54.840 -0.032 0.000 0.754 13 L CB -0.518 41.567 42.059 0.044 0.000 0.893 13 L HN 0.242 nan 8.230 nan 0.000 0.433 14 N N 0.179 118.779 118.700 -0.167 0.000 2.036 14 N HA -0.235 4.504 4.740 -0.001 0.000 0.195 14 N C 1.922 177.298 175.510 -0.223 0.000 1.037 14 N CA 1.415 54.336 53.050 -0.215 0.000 0.855 14 N CB -0.089 38.183 38.487 -0.358 0.000 1.033 14 N HN 0.204 nan 8.380 nan 0.000 0.423 15 L N 0.314 121.302 121.223 -0.392 0.000 2.017 15 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 15 L C 2.357 178.999 176.870 -0.381 0.000 1.073 15 L CA 0.921 55.509 54.840 -0.420 0.000 0.745 15 L CB -0.574 41.078 42.059 -0.678 0.000 0.894 15 L HN 0.307 nan 8.230 nan 0.000 0.432 16 I N -0.621 119.698 120.570 -0.419 0.000 2.151 16 I HA -0.412 3.757 4.170 -0.001 0.000 0.243 16 I C 2.903 179.182 176.117 0.270 0.000 1.080 16 I CA 1.435 62.710 61.300 -0.042 0.000 1.339 16 I CB -0.466 37.606 38.000 0.120 0.000 1.039 16 I HN 0.459 nan 8.210 nan 0.000 0.409 17 C N 0.881 120.208 119.300 0.044 0.000 2.413 17 C HA -0.221 4.238 4.460 -0.001 0.000 0.277 17 C C 2.618 177.769 174.990 0.269 0.000 1.228 17 C CA 1.350 60.376 59.018 0.013 0.000 1.731 17 C CB -1.056 26.573 27.740 -0.185 0.000 2.042 17 C HN 0.513 nan 8.230 nan 0.000 0.468 18 D N -0.802 119.728 120.400 0.218 0.000 2.106 18 D HA -0.166 4.473 4.640 -0.001 0.000 0.191 18 D C 1.857 178.375 176.300 0.363 0.000 0.997 18 D CA 1.660 55.848 54.000 0.314 0.000 0.834 18 D CB -0.540 40.528 40.800 0.447 0.000 0.956 18 D HN 0.564 nan 8.370 nan 0.000 0.448 19 F N 0.529 120.559 119.950 0.133 0.000 2.069 19 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 19 F C 2.072 177.818 175.800 -0.090 0.000 1.113 19 F CA 1.507 59.423 58.000 -0.140 0.000 1.214 19 F CB -0.451 38.152 39.000 -0.662 0.000 0.978 19 F HN -0.127 nan 8.300 nan 0.000 0.474 20 F N -0.469 119.796 119.950 0.524 0.000 2.710 20 F HA 0.017 4.544 4.527 -0.001 0.000 0.298 20 F C 2.443 178.419 175.800 0.293 0.000 1.137 20 F CA 0.757 59.025 58.000 0.447 0.000 1.444 20 F CB -0.818 38.510 39.000 0.548 0.000 1.111 20 F HN -0.167 nan 8.300 nan 0.000 0.580 21 S N -0.362 115.632 115.700 0.491 0.000 2.442 21 S HA -0.096 4.374 4.470 -0.001 0.000 0.236 21 S C 0.971 175.679 174.600 0.180 0.000 1.007 21 S CA 0.588 59.000 58.200 0.354 0.000 0.965 21 S CB -0.366 63.029 63.200 0.326 0.000 0.773 21 S HN 0.247 nan 8.310 nan 0.000 0.504 25 R N 0.487 121.040 120.500 0.089 0.000 2.795 25 R HA 0.391 4.730 4.340 -0.001 0.000 0.275 25 R C -0.566 175.831 176.300 0.162 0.000 0.981 25 R CA -0.470 55.681 56.100 0.085 0.000 0.917 25 R CB 1.520 31.876 30.300 0.093 0.000 1.202 25 R HN -0.017 nan 8.270 nan 0.000 0.469 26 Q N -0.511 119.332 119.800 0.072 0.000 2.159 26 Q HA 0.401 4.741 4.340 -0.001 0.000 0.217 26 Q C 0.115 176.111 176.000 -0.005 0.000 0.818 26 Q CA -0.131 55.727 55.803 0.092 0.000 1.008 26 Q CB 1.872 30.486 28.738 -0.207 0.000 1.148 26 Q HN 0.834 nan 8.270 nan 0.000 0.491 27 G N -0.367 108.334 108.800 -0.165 0.000 2.608 27 G HA2 0.506 4.465 3.960 -0.001 0.000 0.291 27 G HA3 0.506 4.465 3.960 -0.001 0.000 0.291 27 G C -3.117 171.252 174.900 -0.885 0.000 1.425 27 G CA -1.346 43.311 45.100 -0.739 0.000 0.787 27 G HN -0.282 nan 8.290 nan 0.000 0.484 28 P HA 0.483 nan 4.420 nan 0.000 0.266 28 P C 0.498 177.449 177.300 -0.583 0.000 1.195 28 P CA 0.910 63.278 63.100 -1.220 0.000 0.768 28 P CB 1.307 31.631 31.700 -2.292 0.000 0.838 29 G N 0.432 109.032 108.800 -0.334 0.000 2.324 29 G HA2 0.509 4.468 3.960 -0.001 0.000 0.293 29 G HA3 0.509 4.468 3.960 -0.001 0.000 0.293 29 G C -1.543 173.247 174.900 -0.183 0.000 1.297 29 G CA -0.142 44.879 45.100 -0.132 0.000 0.853 29 G HN 0.720 nan 8.290 nan 0.000 0.535 30 S N -1.228 114.374 115.700 -0.163 0.000 2.567 30 S HA 0.728 5.197 4.470 -0.001 0.000 0.270 30 S C -2.691 171.834 174.600 -0.126 0.000 1.152 30 S CA -0.634 57.327 58.200 -0.398 0.000 0.835 30 S CB 2.069 64.839 63.200 -0.717 0.000 1.115 30 S HN 0.339 nan 8.310 nan 0.000 0.459 31 P HA -0.027 nan 4.420 nan 0.000 0.216 31 P C 0.960 178.232 177.300 -0.046 0.000 1.150 31 P CA 1.354 64.432 63.100 -0.036 0.000 0.837 31 P CB 0.027 31.719 31.700 -0.013 0.000 0.786 32 E N -0.746 119.422 120.200 -0.054 0.000 2.077 32 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 32 E C 2.040 178.636 176.600 -0.007 0.000 0.989 32 E CA 0.890 57.263 56.400 -0.045 0.000 0.800 32 E CB -1.362 28.321 29.700 -0.029 0.000 0.746 32 E HN 0.021 nan 8.360 nan 0.000 0.452 33 V N 0.580 120.533 119.914 0.066 0.000 2.358 33 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 33 V C 2.113 178.366 176.094 0.265 0.000 1.047 33 V CA 2.134 64.573 62.300 0.232 0.000 1.035 33 V CB -0.690 31.338 31.823 0.341 0.000 0.658 33 V HN 0.345 nan 8.190 nan 0.000 0.452 34 T N 0.523 115.226 114.554 0.248 0.000 2.684 34 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 34 T C 1.832 176.631 174.700 0.165 0.000 1.036 34 T CA 1.612 63.911 62.100 0.332 0.000 1.148 34 T CB -0.283 68.729 68.868 0.240 0.000 0.863 34 T HN 0.308 nan 8.240 nan 0.000 0.436 35 L N 0.372 121.588 121.223 -0.012 0.000 2.156 35 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 35 L C 2.595 179.402 176.870 -0.106 0.000 1.095 35 L CA 0.901 55.664 54.840 -0.128 0.000 0.770 35 L CB -0.397 41.501 42.059 -0.268 0.000 0.914 35 L HN 0.151 nan 8.230 nan 0.000 0.439 36 K N 1.010 121.356 120.400 -0.090 0.000 2.057 36 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 36 K C 2.068 178.645 176.600 -0.038 0.000 1.049 36 K CA 1.585 57.759 56.287 -0.188 0.000 0.931 36 K CB -0.324 31.973 32.500 -0.339 0.000 0.714 36 K HN 0.187 nan 8.250 nan 0.000 0.440 37 A N 0.903 123.788 122.820 0.108 0.000 1.902 37 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 37 A C 2.242 179.949 177.584 0.204 0.000 1.181 37 A CA 1.536 53.613 52.037 0.068 0.000 0.623 37 A CB -0.751 17.689 19.000 -0.934 0.000 0.818 37 A HN 0.392 nan 8.150 nan 0.000 0.443 38 L N 0.687 122.059 121.223 0.249 0.000 2.131 38 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 38 L C 2.765 179.632 176.870 -0.005 0.000 1.092 38 L CA 1.897 56.849 54.840 0.186 0.000 0.759 38 L CB -0.353 41.724 42.059 0.030 0.000 0.903 38 L HN 0.645 nan 8.230 nan 0.000 0.435 39 S N -1.141 114.473 115.700 -0.143 0.000 2.507 39 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 39 S C 1.364 175.727 174.600 -0.395 0.000 0.988 39 S CA 0.672 58.680 58.200 -0.321 0.000 0.944 39 S CB -0.518 62.387 63.200 -0.492 0.000 0.762 39 S HN 0.410 nan 8.310 nan 0.000 0.526 40 F N 1.224 121.136 119.950 -0.063 0.000 2.727 40 F HA 0.506 5.032 4.527 -0.001 0.000 0.302 40 F C 0.555 176.243 175.800 -0.187 0.000 1.097 40 F CA -0.686 57.273 58.000 -0.067 0.000 1.330 40 F CB 0.041 39.034 39.000 -0.011 0.000 1.084 40 F HN 0.139 nan 8.300 nan 0.000 0.578 41 I N 1.762 122.256 120.570 -0.128 0.000 2.304 41 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 41 I C 0.136 176.115 176.117 -0.231 0.000 1.018 41 I CA -0.298 60.735 61.300 -0.445 0.000 1.260 41 I CB 0.853 38.647 38.000 -0.344 0.000 1.390 41 I HN 0.021 nan 8.210 nan 0.000 0.475 42 D N 4.096 124.393 120.400 -0.172 0.000 2.440 42 D HA -0.063 4.577 4.640 -0.001 0.000 0.216 42 D C 0.707 177.043 176.300 0.061 0.000 1.150 42 D CA -0.026 53.972 54.000 -0.002 0.000 0.832 42 D CB -0.055 40.784 40.800 0.064 0.000 0.992 42 D HN 0.502 nan 8.370 nan 0.000 0.502 43 N N 0.703 119.455 118.700 0.087 0.000 2.205 43 N HA 0.033 4.773 4.740 -0.001 0.000 0.201 43 N C 0.186 175.752 175.510 0.093 0.000 1.128 43 N CA -0.210 52.927 53.050 0.145 0.000 0.867 43 N CB 0.186 38.842 38.487 0.282 0.000 0.996 43 N HN 0.182 nan 8.380 nan 0.000 0.503 44 L N 1.301 122.556 121.223 0.054 0.000 2.350 44 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 44 L C 0.744 177.630 176.870 0.028 0.000 1.099 44 L CA -0.317 54.547 54.840 0.041 0.000 0.808 44 L CB 1.327 43.399 42.059 0.022 0.000 1.149 44 L HN 0.192 nan 8.230 nan 0.000 0.442 45 T N -2.866 111.703 114.554 0.025 0.000 2.696 45 T HA 0.164 4.514 4.350 -0.001 0.000 0.291 45 T C 0.563 175.269 174.700 0.010 0.000 1.095 45 T CA -0.693 61.417 62.100 0.016 0.000 1.026 45 T CB 1.459 70.339 68.868 0.020 0.000 1.390 45 T HN 0.678 nan 8.240 nan 0.000 0.513 46 E N -0.014 120.190 120.200 0.006 0.000 2.265 46 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 46 E C 1.056 177.660 176.600 0.006 0.000 0.996 46 E CA 0.749 57.150 56.400 0.002 0.000 0.832 46 E CB 0.031 29.731 29.700 0.000 0.000 0.756 46 E HN 0.357 nan 8.360 nan 0.000 0.491 47 K N 0.528 120.935 120.400 0.012 0.000 2.404 47 K HA 0.159 4.478 4.320 -0.001 0.000 0.194 47 K C 0.247 176.858 176.600 0.018 0.000 1.023 47 K CA 0.015 56.310 56.287 0.015 0.000 1.094 47 K CB 0.713 33.223 32.500 0.017 0.000 0.841 47 K HN -0.065 nan 8.250 nan 0.000 0.523 48 S N 1.255 116.967 115.700 0.019 0.000 2.576 48 S HA 0.264 4.734 4.470 -0.001 0.000 0.276 48 S C 0.299 174.907 174.600 0.015 0.000 1.339 48 S CA -0.294 57.921 58.200 0.024 0.000 1.039 48 S CB 0.697 63.916 63.200 0.032 0.000 0.902 48 S HN 0.122 nan 8.310 nan 0.000 0.516 49 L N 3.590 124.819 121.223 0.010 0.000 2.305 49 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 49 L C -0.673 176.178 176.870 -0.032 0.000 1.013 49 L CA -0.352 54.481 54.840 -0.011 0.000 0.819 49 L CB 0.876 42.924 42.059 -0.018 0.000 1.227 49 L HN 0.496 nan 8.230 nan 0.000 0.417 50 I N 2.501 123.048 120.570 -0.038 0.000 2.509 50 I HA 0.715 4.885 4.170 -0.001 0.000 0.293 50 I C -0.199 175.871 176.117 -0.079 0.000 1.020 50 I CA -0.452 60.828 61.300 -0.033 0.000 1.088 50 I CB 2.233 40.232 38.000 -0.002 0.000 1.267 50 I HN 0.644 nan 8.210 nan 0.000 0.430 51 A N 3.454 126.201 122.820 -0.122 0.000 2.386 51 A HA 0.661 4.981 4.320 -0.001 0.000 0.311 51 A C -1.448 176.137 177.584 0.001 0.000 1.068 51 A CA -0.462 51.491 52.037 -0.140 0.000 0.743 51 A CB 1.449 20.163 19.000 -0.477 0.000 1.258 51 A HN 0.641 nan 8.150 nan 0.000 0.429 52 D N 2.304 122.739 120.400 0.058 0.000 2.440 52 D HA 0.439 5.078 4.640 -0.001 0.000 0.239 52 D C -0.601 175.740 176.300 0.069 0.000 1.084 52 D CA -0.245 53.847 54.000 0.153 0.000 0.843 52 D CB 0.585 41.501 40.800 0.193 0.000 1.097 52 D HN 0.244 nan 8.370 nan 0.000 0.531 53 I N 2.541 123.116 120.570 0.008 0.000 2.365 53 I HA 0.367 4.537 4.170 -0.001 0.000 0.291 53 I C 1.525 177.658 176.117 0.027 0.000 1.004 53 I CA -0.503 60.748 61.300 -0.082 0.000 1.311 53 I CB 0.623 38.380 38.000 -0.405 0.000 1.401 53 I HN 0.747 nan 8.210 nan 0.000 0.491 54 G N 4.719 113.541 108.800 0.037 0.000 2.314 54 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.292 54 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.292 54 G C 0.892 175.849 174.900 0.094 0.000 1.059 54 G CA 0.286 45.428 45.100 0.069 0.000 0.982 54 G HN 0.974 nan 8.290 nan 0.000 0.505 55 C N -1.203 118.159 119.300 0.102 0.000 2.472 55 C HA 0.505 4.964 4.460 -0.001 0.000 0.278 55 C C 2.533 177.603 174.990 0.132 0.000 1.447 55 C CA 0.361 59.469 59.018 0.149 0.000 1.773 55 C CB -1.309 26.542 27.740 0.186 0.000 1.793 55 C HN 2.429 nan 8.230 nan 0.000 0.544 56 G N 1.602 110.463 108.800 0.103 0.000 2.566 56 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.280 56 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.280 56 G C 0.847 175.718 174.900 -0.048 0.000 1.225 56 G CA 1.932 46.968 45.100 -0.107 0.000 0.966 56 G HN 1.253 nan 8.290 nan 0.000 0.560 57 T N -1.291 113.119 114.554 -0.239 0.000 3.118 57 T HA 0.417 4.766 4.350 -0.001 0.000 0.260 57 T C 2.298 177.063 174.700 0.108 0.000 1.139 57 T CA 1.562 63.661 62.100 -0.001 0.000 1.085 57 T CB -0.037 68.780 68.868 -0.084 0.000 0.934 57 T HN 2.778 nan 8.240 nan 0.000 0.518 58 G N 0.190 109.071 108.800 0.135 0.000 2.132 58 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.228 58 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.228 58 G C 0.982 175.833 174.900 -0.082 0.000 1.000 58 G CA -0.016 45.128 45.100 0.073 0.000 0.693 58 G HN 0.826 nan 8.290 nan 0.000 0.515 59 G N 0.781 109.561 108.800 -0.034 0.000 2.491 59 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 59 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 59 G C 1.785 176.676 174.900 -0.016 0.000 1.180 59 G CA 1.949 47.031 45.100 -0.029 0.000 0.774 59 G HN 0.975 nan 8.290 nan 0.000 0.562 60 Q N 0.872 120.689 119.800 0.029 0.000 2.224 60 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 60 Q C 1.126 177.100 176.000 -0.044 0.000 0.970 60 Q CA 1.260 57.091 55.803 0.046 0.000 0.865 60 Q CB -1.421 27.422 28.738 0.177 0.000 0.922 60 Q HN 0.366 nan 8.270 nan 0.000 0.445 64 L N 1.103 122.240 121.223 -0.144 0.000 1.989 64 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 64 L C 2.677 179.470 176.870 -0.127 0.000 1.071 64 L CA 2.471 57.155 54.840 -0.260 0.000 0.749 64 L CB -0.355 41.390 42.059 -0.523 0.000 0.890 64 L HN 0.537 nan 8.230 nan 0.000 0.431 65 A N -0.343 122.408 122.820 -0.114 0.000 1.978 65 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 65 A C 2.176 179.708 177.584 -0.086 0.000 1.170 65 A CA 1.673 53.657 52.037 -0.089 0.000 0.636 65 A CB -1.109 17.840 19.000 -0.085 0.000 0.810 65 A HN 0.532 nan 8.150 nan 0.000 0.448 66 G N -2.441 106.309 108.800 -0.083 0.000 2.679 66 G HA2 0.032 3.991 3.960 -0.001 0.000 0.212 66 G HA3 0.032 3.991 3.960 -0.001 0.000 0.212 66 G C 0.858 175.500 174.900 -0.430 0.000 1.137 66 G CA 1.001 45.969 45.100 -0.219 0.000 0.787 66 G HN 0.733 nan 8.290 nan 0.000 0.534 67 H N -1.775 117.237 119.070 -0.097 0.000 2.916 67 H HA 0.360 4.916 4.556 -0.001 0.000 0.262 67 H C 0.041 175.315 175.328 -0.091 0.000 1.178 67 H CA -0.205 55.788 56.048 -0.090 0.000 1.090 67 H CB 1.060 30.763 29.762 -0.098 0.000 1.657 67 H HN 0.257 nan 8.280 nan 0.000 0.601 68 V N -1.832 118.068 119.914 -0.023 0.000 3.102 68 V HA 0.489 4.608 4.120 -0.001 0.000 0.312 68 V C 1.007 177.076 176.094 -0.042 0.000 1.135 68 V CA -0.208 62.071 62.300 -0.034 0.000 1.022 68 V CB 2.175 33.968 31.823 -0.050 0.000 1.056 68 V HN 0.200 nan 8.190 nan 0.000 0.436 69 T N -1.231 113.305 114.554 -0.030 0.000 3.022 69 T HA 0.394 4.743 4.350 -0.001 0.000 0.250 69 T C 0.956 175.645 174.700 -0.019 0.000 1.060 69 T CA 0.580 62.663 62.100 -0.027 0.000 1.013 69 T CB -0.064 68.792 68.868 -0.021 0.000 0.982 69 T HN 1.354 nan 8.240 nan 0.000 0.508 70 G N 0.855 109.647 108.800 -0.014 0.000 2.508 70 G HA2 0.489 4.448 3.960 -0.001 0.000 0.278 70 G HA3 0.489 4.448 3.960 -0.001 0.000 0.278 70 G C -0.607 174.289 174.900 -0.006 0.000 1.389 70 G CA -0.792 44.304 45.100 -0.006 0.000 1.050 70 G HN 0.374 nan 8.290 nan 0.000 0.522 71 Q N -0.801 119.000 119.800 0.002 0.000 2.243 71 Q HA 0.444 4.784 4.340 -0.001 0.000 0.252 71 Q C -0.919 175.087 176.000 0.010 0.000 0.909 71 Q CA -0.316 55.493 55.803 0.010 0.000 0.922 71 Q CB 2.210 30.958 28.738 0.017 0.000 1.215 71 Q HN 0.154 nan 8.270 nan 0.000 0.427 72 V N 2.053 121.983 119.914 0.026 0.000 2.487 72 V HA 0.352 4.471 4.120 -0.001 0.000 0.298 72 V C -0.322 175.821 176.094 0.082 0.000 1.028 72 V CA -0.633 61.690 62.300 0.037 0.000 0.860 72 V CB 2.005 33.847 31.823 0.031 0.000 0.991 72 V HN 0.739 nan 8.190 nan 0.000 0.427 73 T N 3.658 118.248 114.554 0.061 0.000 2.786 73 T HA 0.578 4.927 4.350 -0.001 0.000 0.283 73 T C 0.378 175.088 174.700 0.016 0.000 0.992 73 T CA -0.362 61.771 62.100 0.055 0.000 0.954 73 T CB 1.437 70.363 68.868 0.097 0.000 0.934 73 T HN 0.924 nan 8.240 nan 0.000 0.440 74 G N 2.496 111.212 108.800 -0.140 0.000 2.356 74 G HA2 0.624 4.583 3.960 -0.001 0.000 0.298 74 G HA3 0.624 4.583 3.960 -0.001 0.000 0.298 74 G C -1.004 173.697 174.900 -0.332 0.000 1.145 74 G CA -0.503 44.428 45.100 -0.281 0.000 0.850 74 G HN 0.739 nan 8.290 nan 0.000 0.487 75 L N 2.097 123.229 121.223 -0.151 0.000 2.362 75 L HA 0.702 5.041 4.340 -0.001 0.000 0.275 75 L C -1.328 175.505 176.870 -0.062 0.000 0.998 75 L CA -0.816 53.950 54.840 -0.123 0.000 0.820 75 L CB 2.156 44.172 42.059 -0.073 0.000 1.270 75 L HN 0.461 nan 8.230 nan 0.000 0.415 76 D N 2.361 122.736 120.400 -0.043 0.000 2.661 76 D HA 0.107 4.746 4.640 -0.001 0.000 0.228 76 D C -0.152 176.195 176.300 0.077 0.000 1.210 76 D CA -0.462 53.578 54.000 0.067 0.000 0.826 76 D CB 2.112 43.000 40.800 0.146 0.000 1.542 76 D HN 0.533 nan 8.370 nan 0.000 0.447 77 F N 2.091 122.037 119.950 -0.006 0.000 2.234 77 F HA 0.189 4.716 4.527 -0.001 0.000 0.299 77 F C 0.539 176.311 175.800 -0.047 0.000 1.087 77 F CA 0.835 58.816 58.000 -0.031 0.000 1.340 77 F CB 0.256 39.237 39.000 -0.030 0.000 1.031 77 F HN 0.221 nan 8.300 nan 0.000 0.500 78 L N 1.331 122.549 121.223 -0.009 0.000 2.261 78 L HA 0.142 4.481 4.340 -0.001 0.000 0.289 78 L C 1.656 178.445 176.870 -0.135 0.000 1.059 78 L CA -0.134 54.603 54.840 -0.172 0.000 0.816 78 L CB 1.148 42.992 42.059 -0.359 0.000 1.191 78 L HN 0.151 nan 8.230 nan 0.000 0.431 79 S N 1.534 117.126 115.700 -0.179 0.000 2.399 79 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 79 S C 1.879 176.465 174.600 -0.023 0.000 1.022 79 S CA 0.974 59.114 58.200 -0.100 0.000 0.983 79 S CB -0.399 62.729 63.200 -0.120 0.000 0.803 79 S HN 0.800 nan 8.310 nan 0.000 0.480 80 G N 0.788 109.558 108.800 -0.050 0.000 2.418 80 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.217 80 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.217 80 G C 1.115 176.137 174.900 0.203 0.000 1.158 80 G CA 0.811 45.927 45.100 0.027 0.000 0.771 80 G HN 0.491 nan 8.290 nan 0.000 0.545 81 F N 0.929 120.924 119.950 0.075 0.000 2.146 81 F HA 0.089 4.615 4.527 -0.001 0.000 0.298 81 F C 2.657 178.530 175.800 0.122 0.000 1.096 81 F CA -0.344 57.721 58.000 0.109 0.000 1.275 81 F CB -0.578 38.487 39.000 0.109 0.000 1.008 81 F HN 0.030 nan 8.300 nan 0.000 0.480 82 I N 0.073 120.797 120.570 0.255 0.000 2.394 82 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 82 I C 1.933 178.150 176.117 0.167 0.000 1.136 82 I CA 1.216 62.597 61.300 0.135 0.000 1.425 82 I CB -1.226 36.767 38.000 -0.012 0.000 1.079 82 I HN 0.060 nan 8.210 nan 0.000 0.425 83 D N 0.905 121.388 120.400 0.139 0.000 2.117 83 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 83 D C 2.344 178.737 176.300 0.155 0.000 0.987 83 D CA 1.175 55.248 54.000 0.121 0.000 0.829 83 D CB -0.082 40.771 40.800 0.087 0.000 0.961 83 D HN 0.324 nan 8.370 nan 0.000 0.460 84 I N -0.045 120.642 120.570 0.194 0.000 2.252 84 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 84 I C 2.180 178.400 176.117 0.172 0.000 1.102 84 I CA 0.404 61.805 61.300 0.169 0.000 1.385 84 I CB -0.193 37.915 38.000 0.181 0.000 1.064 84 I HN -0.105 nan 8.210 nan 0.000 0.414 85 F N 2.469 122.456 119.950 0.062 0.000 2.065 85 F HA -0.309 4.217 4.527 -0.001 0.000 0.298 85 F C 2.372 178.189 175.800 0.028 0.000 1.112 85 F CA 1.917 59.940 58.000 0.038 0.000 1.212 85 F CB -0.476 38.551 39.000 0.046 0.000 0.975 85 F HN 0.093 nan 8.300 nan 0.000 0.476 86 N N 0.290 119.238 118.700 0.414 0.000 2.244 86 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 86 N C 2.101 177.679 175.510 0.113 0.000 1.016 86 N CA 1.112 54.322 53.050 0.267 0.000 0.866 86 N CB -0.565 38.041 38.487 0.198 0.000 0.980 86 N HN 0.397 nan 8.380 nan 0.000 0.430 87 R N 1.115 121.671 120.500 0.092 0.000 2.081 87 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 87 R C 1.206 177.513 176.300 0.011 0.000 1.131 87 R CA 1.323 57.451 56.100 0.048 0.000 0.960 87 R CB 0.010 30.341 30.300 0.053 0.000 0.856 87 R HN 0.145 nan 8.270 nan 0.000 0.436 88 N N 0.627 119.315 118.700 -0.019 0.000 2.216 88 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 88 N C 1.593 177.044 175.510 -0.099 0.000 1.017 88 N CA 1.418 54.425 53.050 -0.071 0.000 0.861 88 N CB -0.382 38.033 38.487 -0.119 0.000 0.986 88 N HN 0.320 nan 8.380 nan 0.000 0.428 89 A N 1.291 124.038 122.820 -0.122 0.000 1.902 89 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 89 A C 2.266 179.828 177.584 -0.036 0.000 1.181 89 A CA 1.486 53.465 52.037 -0.097 0.000 0.623 89 A CB -0.498 18.471 19.000 -0.051 0.000 0.818 89 A HN 0.279 nan 8.150 nan 0.000 0.443 90 R N -0.438 120.058 120.500 -0.008 0.000 2.081 90 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 90 R C 2.320 178.613 176.300 -0.011 0.000 1.131 90 R CA 1.834 57.935 56.100 0.001 0.000 0.960 90 R CB -0.370 29.939 30.300 0.015 0.000 0.856 90 R HN 0.665 nan 8.270 nan 0.000 0.436 91 Q N -0.396 119.394 119.800 -0.017 0.000 2.096 91 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 91 Q C 1.846 177.830 176.000 -0.026 0.000 0.982 91 Q CA 2.021 57.812 55.803 -0.019 0.000 0.850 91 Q CB 0.072 28.797 28.738 -0.021 0.000 0.901 91 Q HN 0.289 nan 8.270 nan 0.000 0.422 92 S N -0.999 114.678 115.700 -0.039 0.000 2.603 92 S HA 0.112 4.582 4.470 -0.001 0.000 0.220 92 S C 0.987 175.565 174.600 -0.037 0.000 0.967 92 S CA 0.526 58.700 58.200 -0.044 0.000 0.920 92 S CB 0.438 63.600 63.200 -0.063 0.000 0.773 92 S HN 0.651 nan 8.310 nan 0.000 0.529 93 G N 1.429 110.212 108.800 -0.027 0.000 2.221 93 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.265 93 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.265 93 G C 0.380 175.267 174.900 -0.022 0.000 1.041 93 G CA 0.275 45.362 45.100 -0.020 0.000 0.807 93 G HN 0.535 nan 8.290 nan 0.000 0.502 94 L N -0.727 120.481 121.223 -0.026 0.000 2.667 94 L HA 0.186 4.526 4.340 -0.001 0.000 0.232 94 L C 2.410 179.279 176.870 -0.003 0.000 1.138 94 L CA 0.149 54.974 54.840 -0.025 0.000 0.921 94 L CB 0.111 42.142 42.059 -0.047 0.000 1.180 94 L HN 0.344 nan 8.230 nan 0.000 0.487 95 Q N -0.114 119.691 119.800 0.008 0.000 2.488 95 Q HA -0.078 4.261 4.340 -0.001 0.000 0.211 95 Q C 1.306 177.321 176.000 0.026 0.000 0.967 95 Q CA 0.478 56.298 55.803 0.028 0.000 0.926 95 Q CB 0.034 28.791 28.738 0.032 0.000 0.992 95 Q HN 0.500 nan 8.270 nan 0.000 0.506 96 N N 0.830 119.538 118.700 0.013 0.000 2.309 96 N HA -0.102 4.638 4.740 -0.001 0.000 0.182 96 N C 1.067 176.586 175.510 0.015 0.000 1.018 96 N CA 1.085 54.142 53.050 0.012 0.000 0.876 96 N CB 0.162 38.651 38.487 0.003 0.000 0.972 96 N HN 0.331 nan 8.380 nan 0.000 0.434 97 R N -0.957 119.553 120.500 0.017 0.000 2.453 97 R HA 0.291 4.631 4.340 -0.001 0.000 0.233 97 R C -0.382 175.942 176.300 0.039 0.000 0.895 97 R CA 0.063 56.174 56.100 0.018 0.000 1.028 97 R CB 1.326 31.627 30.300 0.001 0.000 1.255 97 R HN -0.133 nan 8.270 nan 0.000 0.571 98 V N 1.717 121.666 119.914 0.058 0.000 2.407 98 V HA 0.417 4.536 4.120 -0.001 0.000 0.291 98 V C -0.630 175.583 176.094 0.200 0.000 1.018 98 V CA -0.519 61.853 62.300 0.120 0.000 0.842 98 V CB 1.855 33.718 31.823 0.068 0.000 0.996 98 V HN 0.073 nan 8.190 nan 0.000 0.426 99 T N 3.053 117.750 114.554 0.238 0.000 2.916 99 T HA 0.652 5.001 4.350 -0.001 0.000 0.298 99 T C 0.148 174.854 174.700 0.010 0.000 1.031 99 T CA -0.562 61.639 62.100 0.168 0.000 0.993 99 T CB 1.912 70.818 68.868 0.064 0.000 1.045 99 T HN 0.891 nan 8.240 nan 0.000 0.454 100 G N 2.247 110.960 108.800 -0.146 0.000 2.372 100 G HA2 0.741 4.701 3.960 -0.001 0.000 0.323 100 G HA3 0.741 4.701 3.960 -0.001 0.000 0.323 100 G C -0.462 174.257 174.900 -0.301 0.000 1.152 100 G CA -0.848 43.840 45.100 -0.687 0.000 0.906 100 G HN 0.930 nan 8.290 nan 0.000 0.460 101 I N -0.400 119.995 120.570 -0.293 0.000 2.828 101 I HA 0.704 4.873 4.170 -0.001 0.000 0.302 101 I C -0.774 175.240 176.117 -0.170 0.000 1.101 101 I CA -1.346 59.846 61.300 -0.181 0.000 1.031 101 I CB 2.393 40.301 38.000 -0.152 0.000 1.231 101 I HN 0.185 nan 8.210 nan 0.000 0.427 102 V N 3.994 123.821 119.914 -0.144 0.000 2.498 102 V HA 0.843 4.962 4.120 -0.001 0.000 0.279 102 V C 0.707 176.715 176.094 -0.144 0.000 1.048 102 V CA 0.515 62.728 62.300 -0.146 0.000 0.967 102 V CB 0.474 32.199 31.823 -0.163 0.000 0.988 102 V HN 1.098 nan 8.190 nan 0.000 0.473 103 G N 2.907 111.641 108.800 -0.110 0.000 2.495 103 G HA2 0.537 4.497 3.960 -0.001 0.000 0.294 103 G HA3 0.537 4.497 3.960 -0.001 0.000 0.294 103 G C -1.157 173.768 174.900 0.043 0.000 1.397 103 G CA 0.011 45.064 45.100 -0.079 0.000 0.790 103 G HN 0.725 nan 8.290 nan 0.000 0.486 107 D N 1.005 121.462 120.400 0.095 0.000 3.118 107 D HA 0.233 4.872 4.640 -0.001 0.000 0.286 107 D C -0.479 175.794 176.300 -0.046 0.000 1.255 107 D CA -0.254 53.776 54.000 0.052 0.000 0.748 107 D CB 0.028 40.848 40.800 0.032 0.000 1.332 107 D HN 0.131 nan 8.370 nan 0.000 0.575 108 L N 1.389 122.552 121.223 -0.099 0.000 2.461 108 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 108 L C -0.857 175.728 176.870 -0.474 0.000 1.197 108 L CA -0.896 53.705 54.840 -0.399 0.000 0.836 108 L CB 0.637 42.332 42.059 -0.607 0.000 1.105 108 L HN 0.160 nan 8.230 nan 0.000 0.477 109 P HA 0.058 nan 4.420 nan 0.000 0.255 109 P C -0.093 176.911 177.300 -0.494 0.000 1.248 109 P CA 0.156 62.928 63.100 -0.548 0.000 0.807 109 P CB 0.197 31.553 31.700 -0.573 0.000 1.150 110 F N 1.185 120.985 119.950 -0.250 0.000 2.406 110 F HA 0.288 4.815 4.527 -0.001 0.000 0.327 110 F C 1.734 177.603 175.800 0.114 0.000 1.153 110 F CA -0.548 57.380 58.000 -0.120 0.000 1.218 110 F CB 0.204 39.069 39.000 -0.226 0.000 1.215 110 F HN -0.356 nan 8.300 nan 0.000 0.570 111 R N 0.606 121.303 120.500 0.328 0.000 2.615 111 R HA 0.180 4.519 4.340 -0.001 0.000 0.270 111 R C -0.384 176.098 176.300 0.304 0.000 1.081 111 R CA -0.751 55.501 56.100 0.254 0.000 1.154 111 R CB 0.224 30.616 30.300 0.153 0.000 1.063 111 R HN 0.657 nan 8.270 nan 0.000 0.519 112 N N 1.930 120.734 118.700 0.173 0.000 2.458 112 N HA -0.087 4.653 4.740 -0.001 0.000 0.258 112 N C -0.459 175.100 175.510 0.081 0.000 1.219 112 N CA 0.374 53.471 53.050 0.078 0.000 0.902 112 N CB 0.337 38.826 38.487 0.003 0.000 1.076 112 N HN 0.537 nan 8.380 nan 0.000 0.455 113 E N -0.114 120.125 120.200 0.064 0.000 2.539 113 E HA -0.337 4.012 4.350 -0.001 0.000 0.253 113 E C 0.378 177.018 176.600 0.067 0.000 1.145 113 E CA 0.390 56.822 56.400 0.052 0.000 0.738 113 E CB -0.797 28.917 29.700 0.022 0.000 1.308 113 E HN 0.728 nan 8.360 nan 0.000 0.409 114 E N 0.253 120.513 120.200 0.099 0.000 2.112 114 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 114 E C 0.477 177.091 176.600 0.022 0.000 0.979 114 E CA 0.468 56.912 56.400 0.074 0.000 0.814 114 E CB 0.329 30.100 29.700 0.119 0.000 0.762 114 E HN 0.287 nan 8.360 nan 0.000 0.460 115 L N 1.381 122.604 121.223 -0.001 0.000 2.322 115 L HA 0.216 4.555 4.340 -0.001 0.000 0.279 115 L C 0.537 177.420 176.870 0.022 0.000 1.036 115 L CA -0.676 54.134 54.840 -0.049 0.000 0.807 115 L CB 1.522 43.477 42.059 -0.172 0.000 1.226 115 L HN -0.001 nan 8.230 nan 0.000 0.433 116 D N 1.600 122.023 120.400 0.038 0.000 2.305 116 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 116 D C -0.168 176.229 176.300 0.162 0.000 0.974 116 D CA 0.973 55.032 54.000 0.098 0.000 0.871 116 D CB 1.002 41.858 40.800 0.093 0.000 0.947 116 D HN 0.102 nan 8.370 nan 0.000 0.516 117 L N 0.743 122.043 121.223 0.128 0.000 2.588 117 L HA 0.376 4.716 4.340 -0.001 0.000 0.263 117 L C -1.897 175.057 176.870 0.140 0.000 0.935 117 L CA -0.426 54.536 54.840 0.204 0.000 0.891 117 L CB 2.133 44.332 42.059 0.234 0.000 1.318 117 L HN -0.243 nan 8.230 nan 0.000 0.409 118 I N 4.788 125.462 120.570 0.174 0.000 2.362 118 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 118 I C -1.006 175.259 176.117 0.247 0.000 0.994 118 I CA -0.375 60.992 61.300 0.112 0.000 1.158 118 I CB 1.427 39.450 38.000 0.038 0.000 1.315 118 I HN 0.576 nan 8.210 nan 0.000 0.451 119 W N 5.851 127.179 121.300 0.045 0.000 2.512 119 W HA 0.550 5.209 4.660 -0.001 0.000 0.335 119 W C -0.524 176.056 176.519 0.101 0.000 1.088 119 W CA -0.475 56.945 57.345 0.125 0.000 1.236 119 W CB 2.017 31.547 29.460 0.117 0.000 1.307 119 W HN 0.347 nan 8.180 nan 0.000 0.567 120 S N 3.620 119.350 115.700 0.050 0.000 2.653 120 S HA 0.205 4.675 4.470 -0.001 0.000 0.268 120 S C -1.374 173.193 174.600 -0.057 0.000 1.153 120 S CA -0.492 57.774 58.200 0.110 0.000 1.036 120 S CB 0.715 64.056 63.200 0.234 0.000 1.103 120 S HN 0.504 nan 8.310 nan 0.000 0.466 121 E N 1.995 122.212 120.200 0.028 0.000 2.151 121 E HA 0.500 4.849 4.350 -0.001 0.000 0.275 121 E C 0.672 177.246 176.600 -0.044 0.000 0.936 121 E CA -0.527 55.812 56.400 -0.102 0.000 0.777 121 E CB 1.400 31.128 29.700 0.046 0.000 1.108 121 E HN 1.048 nan 8.360 nan 0.000 0.401 122 G N 2.779 111.512 108.800 -0.111 0.000 2.341 122 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.292 122 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.292 122 G C 0.517 175.496 174.900 0.132 0.000 1.021 122 G CA 0.700 45.836 45.100 0.059 0.000 0.905 122 G HN 0.630 nan 8.290 nan 0.000 0.508 123 A N -1.248 121.568 122.820 -0.008 0.000 2.334 123 A HA 0.503 4.823 4.320 -0.001 0.000 0.184 123 A C 1.723 179.126 177.584 -0.303 0.000 1.594 123 A CA 0.957 52.886 52.037 -0.180 0.000 1.162 123 A CB 0.002 18.975 19.000 -0.044 0.000 1.426 123 A HN 0.901 nan 8.150 nan 0.000 0.494 124 I N 0.650 121.154 120.570 -0.111 0.000 2.567 124 I HA -0.239 3.930 4.170 -0.001 0.000 0.257 124 I C 2.237 178.235 176.117 -0.199 0.000 1.184 124 I CA 1.798 63.037 61.300 -0.101 0.000 1.451 124 I CB -0.082 37.861 38.000 -0.095 0.000 1.089 124 I HN 0.633 nan 8.210 nan 0.000 0.441 125 Y N 0.227 120.372 120.300 -0.259 0.000 2.384 125 Y HA -0.191 4.359 4.550 -0.001 0.000 0.289 125 Y C 1.997 177.731 175.900 -0.275 0.000 1.152 125 Y CA 1.097 58.861 58.100 -0.559 0.000 1.258 125 Y CB -1.600 36.148 38.460 -1.187 0.000 0.979 125 Y HN 0.172 nan 8.280 nan 0.000 0.549 126 N N 1.451 119.694 118.700 -0.763 0.000 2.223 126 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 126 N C 1.671 177.091 175.510 -0.149 0.000 1.016 126 N CA 2.129 54.915 53.050 -0.440 0.000 0.863 126 N CB -0.121 38.083 38.487 -0.471 0.000 0.983 126 N HN 0.783 nan 8.380 nan 0.000 0.429 127 I N -4.181 116.325 120.570 -0.107 0.000 4.181 127 I HA 0.394 4.564 4.170 -0.001 0.000 0.331 127 I C 0.491 176.600 176.117 -0.012 0.000 1.312 127 I CA -0.122 61.150 61.300 -0.046 0.000 1.146 127 I CB 0.512 38.486 38.000 -0.043 0.000 1.074 127 I HN -0.108 nan 8.210 nan 0.000 0.402 128 G N 1.529 110.355 108.800 0.044 0.000 2.911 128 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 128 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 128 G C -0.315 174.605 174.900 0.032 0.000 1.136 128 G CA -0.178 45.015 45.100 0.156 0.000 0.764 128 G HN 0.157 nan 8.290 nan 0.000 0.626 129 F N 0.968 120.890 119.950 -0.046 0.000 2.043 129 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 129 F C 2.493 178.132 175.800 -0.267 0.000 1.118 129 F CA 2.829 60.708 58.000 -0.201 0.000 1.202 129 F CB -0.044 38.850 39.000 -0.177 0.000 0.965 129 F HN 0.710 nan 8.300 nan 0.000 0.482 130 E N -0.448 119.653 120.200 -0.165 0.000 2.110 130 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 130 E C 2.420 178.853 176.600 -0.278 0.000 0.988 130 E CA 1.072 57.313 56.400 -0.264 0.000 0.804 130 E CB -0.264 29.370 29.700 -0.109 0.000 0.745 130 E HN 0.376 nan 8.360 nan 0.000 0.458 131 R N 0.331 120.697 120.500 -0.223 0.000 2.081 131 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 131 R C 2.366 178.436 176.300 -0.383 0.000 1.131 131 R CA 1.600 57.568 56.100 -0.220 0.000 0.960 131 R CB -0.420 29.794 30.300 -0.144 0.000 0.856 131 R HN 0.168 nan 8.270 nan 0.000 0.436 132 G N 1.074 109.500 108.800 -0.624 0.000 2.421 132 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 132 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 132 G C 1.484 175.816 174.900 -0.947 0.000 1.171 132 G CA 0.747 45.086 45.100 -1.269 0.000 0.775 132 G HN 0.239 nan 8.290 nan 0.000 0.543 133 L N 0.411 121.221 121.223 -0.689 0.000 2.043 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 133 L C 2.775 179.599 176.870 -0.077 0.000 1.075 133 L CA 1.166 55.760 54.840 -0.409 0.000 0.752 133 L CB -0.426 41.324 42.059 -0.515 0.000 0.891 133 L HN 0.155 nan 8.230 nan 0.000 0.432 134 N N -0.156 118.451 118.700 -0.154 0.000 2.135 134 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 134 N C 1.767 177.261 175.510 -0.026 0.000 1.027 134 N CA 1.183 54.191 53.050 -0.070 0.000 0.849 134 N CB -0.049 38.382 38.487 -0.094 0.000 1.002 134 N HN 0.409 nan 8.380 nan 0.000 0.425 135 E N -0.967 119.209 120.200 -0.040 0.000 2.230 135 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 135 E C 1.130 177.932 176.600 0.337 0.000 0.987 135 E CA 0.363 56.823 56.400 0.100 0.000 0.841 135 E CB -0.008 29.767 29.700 0.125 0.000 0.783 135 E HN 0.417 nan 8.360 nan 0.000 0.481 136 W N 1.092 122.480 121.300 0.147 0.000 2.770 136 W HA 0.164 4.823 4.660 -0.001 0.000 0.256 136 W C 2.007 178.651 176.519 0.208 0.000 1.291 136 W CA -0.373 57.149 57.345 0.295 0.000 1.396 136 W CB -0.508 29.081 29.460 0.215 0.000 1.114 136 W HN 0.041 nan 8.180 nan 0.000 0.637 137 R N 1.927 122.613 120.500 0.309 0.000 2.117 137 R HA -0.216 4.123 4.340 -0.001 0.000 0.243 137 R C 2.185 178.489 176.300 0.007 0.000 1.143 137 R CA 2.353 58.546 56.100 0.156 0.000 0.968 137 R CB -0.219 30.064 30.300 -0.030 0.000 0.863 137 R HN 0.203 nan 8.270 nan 0.000 0.444 138 K N -1.165 119.149 120.400 -0.142 0.000 2.280 138 K HA -0.164 4.156 4.320 -0.001 0.000 0.202 138 K C 1.102 177.559 176.600 -0.239 0.000 1.047 138 K CA 1.436 57.566 56.287 -0.262 0.000 0.942 138 K CB -0.226 32.037 32.500 -0.395 0.000 0.739 138 K HN 0.268 nan 8.250 nan 0.000 0.457 139 Y N 1.489 121.847 120.300 0.097 0.000 2.544 139 Y HA 0.210 4.759 4.550 -0.001 0.000 0.286 139 Y C 0.815 176.730 175.900 0.026 0.000 1.141 139 Y CA -0.150 57.994 58.100 0.074 0.000 1.299 139 Y CB 0.008 38.521 38.460 0.088 0.000 1.030 139 Y HN -0.084 nan 8.280 nan 0.000 0.543 140 L N 1.063 122.373 121.223 0.146 0.000 2.334 140 L HA 0.225 4.564 4.340 -0.001 0.000 0.277 140 L C 0.327 177.227 176.870 0.051 0.000 1.075 140 L CA -0.675 54.226 54.840 0.102 0.000 0.804 140 L CB 1.040 43.178 42.059 0.131 0.000 1.174 140 L HN -0.014 nan 8.230 nan 0.000 0.438 141 K N 2.469 122.897 120.400 0.046 0.000 2.440 141 K HA 0.061 4.381 4.320 -0.001 0.000 0.270 141 K C -0.256 176.345 176.600 0.002 0.000 0.980 141 K CA -0.186 56.116 56.287 0.025 0.000 0.953 141 K CB 0.329 32.850 32.500 0.035 0.000 0.925 141 K HN 0.409 nan 8.250 nan 0.000 0.497 142 K N 0.643 121.033 120.400 -0.015 0.000 2.484 142 K HA -0.042 4.278 4.320 -0.001 0.000 0.280 142 K C 0.944 177.523 176.600 -0.036 0.000 1.013 142 K CA 0.831 57.094 56.287 -0.039 0.000 1.029 142 K CB 0.207 32.684 32.500 -0.037 0.000 0.902 142 K HN 0.908 nan 8.250 nan 0.000 0.481 143 G N 2.005 110.762 108.800 -0.073 0.000 2.179 143 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 143 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 143 G C 0.534 175.359 174.900 -0.125 0.000 0.977 143 G CA -0.081 44.960 45.100 -0.099 0.000 0.641 143 G HN 0.883 nan 8.290 nan 0.000 0.533 144 G N -1.158 107.610 108.800 -0.054 0.000 2.616 144 G HA2 0.536 4.496 3.960 -0.001 0.000 0.268 144 G HA3 0.536 4.496 3.960 -0.001 0.000 0.268 144 G C -0.568 174.308 174.900 -0.039 0.000 1.213 144 G CA -0.531 44.595 45.100 0.043 0.000 0.926 144 G HN 0.329 nan 8.290 nan 0.000 0.523 145 Y N -1.376 119.014 120.300 0.151 0.000 2.485 145 Y HA 0.513 5.062 4.550 -0.001 0.000 0.345 145 Y C 0.184 176.183 175.900 0.165 0.000 0.998 145 Y CA -0.660 57.541 58.100 0.168 0.000 1.059 145 Y CB 2.396 40.954 38.460 0.162 0.000 1.234 145 Y HN 0.262 nan 8.280 nan 0.000 0.461 146 L N 2.670 124.058 121.223 0.274 0.000 2.322 146 L HA 0.835 5.174 4.340 -0.001 0.000 0.281 146 L C -0.823 176.114 176.870 0.112 0.000 1.014 146 L CA -0.830 54.099 54.840 0.147 0.000 0.815 146 L CB 1.392 43.404 42.059 -0.079 0.000 1.247 146 L HN 0.797 nan 8.230 nan 0.000 0.421 147 A N 4.971 127.812 122.820 0.035 0.000 2.410 147 A HA 0.646 4.965 4.320 -0.001 0.000 0.289 147 A C -1.078 176.407 177.584 -0.164 0.000 1.200 147 A CA -0.472 51.492 52.037 -0.121 0.000 0.751 147 A CB 1.220 19.883 19.000 -0.562 0.000 1.161 147 A HN 0.483 nan 8.150 nan 0.000 0.459 148 V N 0.746 120.650 119.914 -0.017 0.000 2.789 148 V HA 0.935 5.054 4.120 -0.001 0.000 0.311 148 V C -0.191 175.652 176.094 -0.419 0.000 1.073 148 V CA -0.270 61.921 62.300 -0.181 0.000 0.921 148 V CB 1.581 33.407 31.823 0.005 0.000 1.009 148 V HN 1.226 nan 8.190 nan 0.000 0.426 149 S N 2.165 117.392 115.700 -0.789 0.000 2.525 149 S HA 0.866 5.336 4.470 -0.001 0.000 0.290 149 S C -0.569 173.668 174.600 -0.605 0.000 1.152 149 S CA -0.410 57.285 58.200 -0.841 0.000 1.072 149 S CB 1.686 64.223 63.200 -1.105 0.000 1.027 149 S HN 1.397 nan 8.310 nan 0.000 0.500 150 E N 1.130 120.985 120.200 -0.574 0.000 2.366 150 E HA 0.447 4.797 4.350 -0.001 0.000 0.278 150 E C -1.248 175.008 176.600 -0.573 0.000 0.923 150 E CA -0.748 55.332 56.400 -0.534 0.000 0.761 150 E CB 1.392 30.867 29.700 -0.376 0.000 1.231 150 E HN 0.842 nan 8.360 nan 0.000 0.443 151 C N 2.678 121.691 119.300 -0.479 0.000 2.596 151 C HA 0.562 5.021 4.460 -0.001 0.000 0.414 151 C C 0.027 174.806 174.990 -0.352 0.000 1.396 151 C CA -0.267 58.591 59.018 -0.267 0.000 1.698 151 C CB -1.022 26.537 27.740 -0.303 0.000 2.572 151 C HN 0.539 nan 8.230 nan 0.000 0.604 152 S N 1.153 116.675 115.700 -0.297 0.000 2.536 152 S HA 0.461 4.931 4.470 -0.001 0.000 0.287 152 S C -0.986 173.395 174.600 -0.364 0.000 1.101 152 S CA -0.502 57.537 58.200 -0.269 0.000 0.950 152 S CB 0.751 63.977 63.200 0.044 0.000 1.056 152 S HN 0.792 nan 8.310 nan 0.000 0.481 153 W N 1.881 123.061 121.300 -0.199 0.000 2.218 153 W HA 0.307 4.966 4.660 -0.001 0.000 0.326 153 W C 0.314 176.879 176.519 0.076 0.000 1.276 153 W CA -0.691 56.565 57.345 -0.147 0.000 1.210 153 W CB 0.282 29.692 29.460 -0.084 0.000 1.143 153 W HN 0.661 nan 8.180 nan 0.000 0.563 154 F N 0.703 120.864 119.950 0.352 0.000 2.746 154 F HA 0.089 4.615 4.527 -0.001 0.000 0.297 154 F C 1.268 177.148 175.800 0.134 0.000 1.113 154 F CA -0.061 58.047 58.000 0.181 0.000 1.367 154 F CB -0.823 38.241 39.000 0.107 0.000 1.111 154 F HN 0.092 nan 8.300 nan 0.000 0.590 155 T N -4.644 110.104 114.554 0.322 0.000 2.865 155 T HA 0.331 4.680 4.350 -0.001 0.000 0.294 155 T C 0.303 175.035 174.700 0.053 0.000 1.119 155 T CA -0.661 61.542 62.100 0.172 0.000 1.007 155 T CB 2.347 71.332 68.868 0.194 0.000 1.225 155 T HN -0.199 nan 8.240 nan 0.000 0.515 156 D N 0.273 120.678 120.400 0.008 0.000 2.305 156 D HA 0.184 4.823 4.640 -0.001 0.000 0.206 156 D C 0.237 176.449 176.300 -0.148 0.000 0.974 156 D CA 0.749 54.714 54.000 -0.060 0.000 0.871 156 D CB 0.574 41.361 40.800 -0.021 0.000 0.947 156 D HN 0.643 nan 8.370 nan 0.000 0.516 157 E N 0.140 120.268 120.200 -0.119 0.000 2.317 157 E HA 0.551 4.901 4.350 -0.001 0.000 0.270 157 E C -0.131 176.358 176.600 -0.185 0.000 0.885 157 E CA -0.802 55.501 56.400 -0.163 0.000 0.760 157 E CB 2.904 32.553 29.700 -0.085 0.000 1.227 157 E HN -0.023 nan 8.360 nan 0.000 0.434 158 R N 0.547 120.847 120.500 -0.334 0.000 2.728 158 R HA 0.508 4.847 4.340 -0.001 0.000 0.274 158 R C -3.094 172.906 176.300 -0.500 0.000 1.030 158 R CA -1.859 53.897 56.100 -0.573 0.000 0.876 158 R CB -0.085 29.733 30.300 -0.803 0.000 1.259 158 R HN 0.195 nan 8.270 nan 0.000 0.468 159 P HA 0.083 nan 4.420 nan 0.000 0.266 159 P C 0.308 177.419 177.300 -0.315 0.000 1.195 159 P CA 0.300 63.198 63.100 -0.336 0.000 0.768 159 P CB 0.891 32.449 31.700 -0.237 0.000 0.838 160 A N 2.674 125.384 122.820 -0.184 0.000 1.940 160 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 160 A C 2.122 179.628 177.584 -0.131 0.000 1.176 160 A CA 1.983 53.939 52.037 -0.136 0.000 0.631 160 A CB -1.064 17.891 19.000 -0.075 0.000 0.814 160 A HN 0.726 nan 8.150 nan 0.000 0.446 161 E N -0.806 119.310 120.200 -0.141 0.000 2.058 161 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 161 E C 1.780 178.271 176.600 -0.182 0.000 0.997 161 E CA 1.563 57.898 56.400 -0.108 0.000 0.801 161 E CB -0.201 29.496 29.700 -0.006 0.000 0.746 161 E HN 0.511 nan 8.360 nan 0.000 0.450 162 I N 1.234 121.516 120.570 -0.479 0.000 2.500 162 I HA -0.126 4.044 4.170 -0.001 0.000 0.252 162 I C 1.898 178.091 176.117 0.126 0.000 1.142 162 I CA 1.079 62.183 61.300 -0.326 0.000 1.451 162 I CB -0.386 37.190 38.000 -0.706 0.000 1.093 162 I HN 0.113 nan 8.210 nan 0.000 0.430 163 N N 0.789 119.460 118.700 -0.048 0.000 2.069 163 N HA -0.228 4.511 4.740 -0.001 0.000 0.191 163 N C 1.557 177.170 175.510 0.171 0.000 1.031 163 N CA 1.989 55.080 53.050 0.068 0.000 0.852 163 N CB -0.147 38.253 38.487 -0.144 0.000 1.018 163 N HN 0.281 nan 8.380 nan 0.000 0.423 164 D N -0.570 119.872 120.400 0.070 0.000 2.117 164 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 164 D C 1.618 177.964 176.300 0.078 0.000 0.987 164 D CA 0.645 54.681 54.000 0.060 0.000 0.829 164 D CB -0.515 40.302 40.800 0.028 0.000 0.961 164 D HN 0.352 nan 8.370 nan 0.000 0.460 165 F N 0.107 120.032 119.950 -0.042 0.000 2.095 165 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 165 F C 0.842 176.537 175.800 -0.176 0.000 1.104 165 F CA 1.015 58.930 58.000 -0.141 0.000 1.232 165 F CB -0.092 38.767 39.000 -0.234 0.000 0.987 165 F HN -0.100 nan 8.300 nan 0.000 0.475 169 A N -0.334 122.253 122.820 -0.389 0.000 1.903 169 A HA 0.234 4.553 4.320 -0.001 0.000 0.213 169 A C 0.368 177.923 177.584 -0.048 0.000 1.185 169 A CA 1.323 53.121 52.037 -0.398 0.000 0.628 169 A CB -0.062 18.376 19.000 -0.937 0.000 0.830 169 A HN 0.424 nan 8.150 nan 0.000 0.446 170 Y N -0.566 119.681 120.300 -0.088 0.000 2.389 170 Y HA 0.341 4.890 4.550 -0.001 0.000 0.333 170 Y C -2.690 173.261 175.900 0.084 0.000 1.168 170 Y CA -2.364 55.769 58.100 0.056 0.000 1.383 170 Y CB 1.269 39.815 38.460 0.143 0.000 1.146 170 Y HN 0.062 nan 8.280 nan 0.000 0.503 171 P HA -0.084 nan 4.420 nan 0.000 0.237 171 P C 0.795 177.875 177.300 -0.366 0.000 1.178 171 P CA 1.079 64.073 63.100 -0.178 0.000 0.766 171 P CB 0.373 32.017 31.700 -0.093 0.000 0.876 172 E N -0.123 119.595 120.200 -0.803 0.000 2.502 172 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 172 E C 0.897 177.087 176.600 -0.683 0.000 1.062 172 E CA -0.393 55.576 56.400 -0.719 0.000 0.867 172 E CB -0.306 28.999 29.700 -0.658 0.000 0.888 172 E HN 0.195 nan 8.360 nan 0.000 0.510 173 I N 1.315 121.416 120.570 -0.782 0.000 2.880 173 I HA -0.109 4.060 4.170 -0.001 0.000 0.296 173 I C -0.204 175.586 176.117 -0.545 0.000 1.220 173 I CA 0.706 61.584 61.300 -0.704 0.000 1.435 173 I CB 0.408 37.694 38.000 -1.191 0.000 1.339 173 I HN 0.059 nan 8.210 nan 0.000 0.583 174 D N 3.989 124.128 120.400 -0.435 0.000 2.596 174 D HA 0.318 4.958 4.640 -0.001 0.000 0.262 174 D C -0.974 175.336 176.300 0.017 0.000 1.210 174 D CA -0.161 53.787 54.000 -0.086 0.000 0.873 174 D CB 1.894 42.641 40.800 -0.088 0.000 1.408 174 D HN 0.621 nan 8.370 nan 0.000 0.441 175 T N -0.841 113.812 114.554 0.165 0.000 2.828 175 T HA 0.315 4.664 4.350 -0.001 0.000 0.290 175 T C 1.969 176.750 174.700 0.135 0.000 1.019 175 T CA -0.392 61.822 62.100 0.190 0.000 1.031 175 T CB 0.504 69.480 68.868 0.179 0.000 1.001 175 T HN 0.369 nan 8.240 nan 0.000 0.531 176 I N 1.440 122.115 120.570 0.176 0.000 2.252 176 I HA -0.015 4.154 4.170 -0.001 0.000 0.245 176 I C -0.655 175.561 176.117 0.165 0.000 1.102 176 I CA 0.672 62.086 61.300 0.189 0.000 1.385 176 I CB -1.188 36.907 38.000 0.159 0.000 1.064 176 I HN 0.534 nan 8.210 nan 0.000 0.414 177 P HA -0.128 nan 4.420 nan 0.000 0.216 177 P C 0.966 178.316 177.300 0.084 0.000 1.153 177 P CA 1.638 64.793 63.100 0.092 0.000 0.848 177 P CB -0.210 31.529 31.700 0.066 0.000 0.787 178 N N -0.795 117.951 118.700 0.077 0.000 2.120 178 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 178 N C 1.869 177.415 175.510 0.059 0.000 1.024 178 N CA 0.812 53.897 53.050 0.058 0.000 0.852 178 N CB -0.266 38.249 38.487 0.048 0.000 1.003 178 N HN 0.292 nan 8.380 nan 0.000 0.424 179 Q N 0.335 120.164 119.800 0.049 0.000 2.079 179 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 179 Q C 2.198 178.247 176.000 0.082 0.000 0.974 179 Q CA 0.945 56.739 55.803 -0.016 0.000 0.840 179 Q CB 0.094 28.670 28.738 -0.271 0.000 0.898 179 Q HN 0.204 nan 8.270 nan 0.000 0.430 180 V N 1.032 121.061 119.914 0.192 0.000 2.407 180 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 180 V C 2.255 178.433 176.094 0.142 0.000 1.055 180 V CA 1.785 64.213 62.300 0.212 0.000 1.049 180 V CB -0.961 30.986 31.823 0.206 0.000 0.662 180 V HN 0.396 nan 8.190 nan 0.000 0.455 181 A N -0.246 122.634 122.820 0.100 0.000 1.933 181 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 181 A C 2.290 179.943 177.584 0.114 0.000 1.175 181 A CA 1.956 54.042 52.037 0.081 0.000 0.628 181 A CB -0.403 18.624 19.000 0.044 0.000 0.814 181 A HN 0.558 nan 8.150 nan 0.000 0.444 182 K N -0.440 120.015 120.400 0.092 0.000 2.148 182 K HA 0.005 4.324 4.320 -0.001 0.000 0.204 182 K C 1.745 178.352 176.600 0.012 0.000 1.050 182 K CA 1.020 57.340 56.287 0.054 0.000 0.942 182 K CB -0.201 32.345 32.500 0.077 0.000 0.724 182 K HN 0.389 nan 8.250 nan 0.000 0.446 183 I N 0.721 121.304 120.570 0.023 0.000 2.142 183 I HA -0.288 3.882 4.170 -0.001 0.000 0.240 183 I C 2.459 178.669 176.117 0.155 0.000 1.078 183 I CA 1.809 63.114 61.300 0.008 0.000 1.343 183 I CB -1.043 36.980 38.000 0.037 0.000 1.046 183 I HN 0.299 nan 8.210 nan 0.000 0.405 184 H N 1.462 120.573 119.070 0.070 0.000 2.319 184 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 184 H C 2.363 177.714 175.328 0.038 0.000 1.092 184 H CA 2.325 58.412 56.048 0.064 0.000 1.302 184 H CB -0.032 29.760 29.762 0.050 0.000 1.373 184 H HN 0.139 nan 8.280 nan 0.000 0.497 185 K N -0.045 120.441 120.400 0.144 0.000 2.209 185 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 185 K C 1.891 178.476 176.600 -0.025 0.000 1.048 185 K CA 0.948 57.268 56.287 0.054 0.000 0.940 185 K CB -0.174 32.371 32.500 0.075 0.000 0.729 185 K HN 0.398 nan 8.250 nan 0.000 0.451 186 A N 0.215 123.038 122.820 0.005 0.000 2.238 186 A HA 0.187 4.506 4.320 -0.001 0.000 0.208 186 A C 1.115 178.627 177.584 -0.120 0.000 1.177 186 A CA 0.770 52.806 52.037 -0.001 0.000 0.804 186 A CB -0.247 18.814 19.000 0.102 0.000 0.823 186 A HN 0.524 nan 8.150 nan 0.000 0.482 187 G N -2.149 106.553 108.800 -0.163 0.000 2.140 187 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.211 187 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.211 187 G C -0.319 174.335 174.900 -0.410 0.000 1.013 187 G CA 0.081 44.993 45.100 -0.314 0.000 0.705 187 G HN 0.461 nan 8.290 nan 0.000 0.508 188 Y N -1.515 118.708 120.300 -0.129 0.000 2.485 188 Y HA 0.676 5.226 4.550 -0.001 0.000 0.345 188 Y C 0.299 176.167 175.900 -0.055 0.000 0.998 188 Y CA -1.390 56.656 58.100 -0.089 0.000 1.059 188 Y CB 1.789 40.212 38.460 -0.062 0.000 1.234 188 Y HN 0.164 nan 8.280 nan 0.000 0.461 189 L N 6.347 127.644 121.223 0.123 0.000 2.313 189 L HA 0.417 4.757 4.340 -0.001 0.000 0.282 189 L C -2.368 174.592 176.870 0.150 0.000 1.092 189 L CA -2.252 52.657 54.840 0.114 0.000 0.831 189 L CB 0.574 42.674 42.059 0.067 0.000 1.159 189 L HN 0.320 nan 8.230 nan 0.000 0.442 190 P HA 0.032 nan 4.420 nan 0.000 0.244 190 P C 0.879 178.245 177.300 0.109 0.000 1.769 190 P CA -0.025 63.167 63.100 0.153 0.000 1.102 190 P CB 0.541 32.343 31.700 0.169 0.000 1.937 191 V N 1.706 121.691 119.914 0.120 0.000 2.407 191 V HA -0.073 4.046 4.120 -0.001 0.000 0.248 191 V C 1.275 177.333 176.094 -0.061 0.000 1.055 191 V CA 2.272 64.633 62.300 0.101 0.000 1.049 191 V CB -0.653 31.318 31.823 0.245 0.000 0.662 191 V HN 0.595 nan 8.190 nan 0.000 0.455 192 A N -1.454 121.274 122.820 -0.154 0.000 2.547 192 A HA 0.689 5.009 4.320 -0.001 0.000 0.297 192 A C -0.576 176.874 177.584 -0.223 0.000 1.056 192 A CA -0.287 51.492 52.037 -0.430 0.000 0.688 192 A CB 1.758 19.946 19.000 -1.353 0.000 1.282 192 A HN 0.084 nan 8.150 nan 0.000 0.400 193 T N 2.350 116.797 114.554 -0.179 0.000 3.011 193 T HA 0.662 5.012 4.350 -0.001 0.000 0.303 193 T C -1.059 173.571 174.700 -0.117 0.000 0.997 193 T CA -0.162 61.799 62.100 -0.233 0.000 1.007 193 T CB 0.361 69.134 68.868 -0.159 0.000 1.017 193 T HN 1.217 nan 8.240 nan 0.000 0.443 194 F N 1.171 120.981 119.950 -0.234 0.000 2.601 194 F HA 0.787 5.313 4.527 -0.001 0.000 0.309 194 F C -1.332 174.434 175.800 -0.057 0.000 1.089 194 F CA -1.669 56.264 58.000 -0.112 0.000 0.940 194 F CB 0.871 39.853 39.000 -0.031 0.000 1.273 194 F HN 0.355 nan 8.300 nan 0.000 0.450 195 I N 3.623 124.295 120.570 0.170 0.000 2.441 195 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 195 I C -0.431 175.876 176.117 0.317 0.000 1.049 195 I CA -0.683 60.710 61.300 0.156 0.000 1.381 195 I CB 1.110 39.151 38.000 0.068 0.000 1.409 195 I HN 0.454 nan 8.210 nan 0.000 0.523 196 L N 8.815 130.232 121.223 0.323 0.000 2.416 196 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 196 L C -1.950 175.140 176.870 0.367 0.000 1.161 196 L CA -0.951 54.111 54.840 0.371 0.000 0.845 196 L CB -0.623 41.632 42.059 0.326 0.000 1.119 196 L HN 0.357 nan 8.230 nan 0.000 0.464 197 P HA -0.010 nan 4.420 nan 0.000 0.268 197 P C 0.595 178.107 177.300 0.353 0.000 1.208 197 P CA -0.251 63.009 63.100 0.266 0.000 0.777 197 P CB 0.503 32.328 31.700 0.208 0.000 0.875 198 E N 2.246 122.642 120.200 0.326 0.000 2.160 198 E HA -0.278 4.072 4.350 -0.001 0.000 0.195 198 E C 1.325 178.165 176.600 0.401 0.000 0.991 198 E CA 1.390 58.028 56.400 0.396 0.000 0.810 198 E CB -0.233 29.645 29.700 0.296 0.000 0.742 198 E HN 0.492 nan 8.360 nan 0.000 0.466 199 N N 0.043 118.932 118.700 0.316 0.000 2.453 199 N HA -0.141 4.598 4.740 -0.001 0.000 0.183 199 N C 1.664 177.403 175.510 0.382 0.000 1.041 199 N CA 1.077 54.317 53.050 0.317 0.000 0.900 199 N CB -0.452 38.203 38.487 0.279 0.000 0.961 199 N HN 0.213 nan 8.380 nan 0.000 0.443 200 C N -0.218 119.256 119.300 0.290 0.000 2.432 200 C HA -0.005 4.455 4.460 -0.001 0.000 0.280 200 C C 2.036 176.989 174.990 -0.061 0.000 1.353 200 C CA 0.184 59.261 59.018 0.098 0.000 1.766 200 C CB -1.502 26.226 27.740 -0.019 0.000 1.924 200 C HN 0.613 nan 8.230 nan 0.000 0.509 201 W N 1.087 122.322 121.300 -0.108 0.000 2.539 201 W HA 0.013 4.672 4.660 -0.001 0.000 0.281 201 W C 2.742 179.156 176.519 -0.175 0.000 1.220 201 W CA 1.543 58.662 57.345 -0.377 0.000 1.332 201 W CB -0.872 28.141 29.460 -0.745 0.000 1.095 201 W HN 0.353 nan 8.180 nan 0.000 0.571 202 T N -2.689 112.058 114.554 0.322 0.000 3.065 202 T HA -0.054 4.296 4.350 -0.001 0.000 0.234 202 T C 1.357 176.197 174.700 0.233 0.000 1.017 202 T CA 1.277 63.603 62.100 0.376 0.000 1.292 202 T CB -0.949 68.165 68.868 0.409 0.000 1.005 202 T HN -0.228 nan 8.240 nan 0.000 0.423 203 D N 1.319 121.814 120.400 0.158 0.000 2.158 203 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 203 D C 1.779 178.006 176.300 -0.122 0.000 0.995 203 D CA 1.478 55.468 54.000 -0.017 0.000 0.846 203 D CB -0.437 40.285 40.800 -0.129 0.000 0.941 203 D HN 0.655 nan 8.370 nan 0.000 0.456 204 H N -2.814 116.310 119.070 0.090 0.000 2.586 204 H HA 0.145 4.701 4.556 -0.001 0.000 0.273 204 H C 0.601 175.982 175.328 0.089 0.000 0.997 204 H CA 0.162 56.250 56.048 0.066 0.000 1.177 204 H CB 0.620 30.406 29.762 0.041 0.000 1.471 204 H HN 0.131 nan 8.280 nan 0.000 0.538 205 Y N -1.861 118.424 120.300 -0.024 0.000 3.324 205 Y HA 0.056 4.605 4.550 -0.001 0.000 0.187 205 Y C 0.833 176.706 175.900 -0.045 0.000 0.920 205 Y CA -0.245 57.773 58.100 -0.137 0.000 1.710 205 Y CB -0.378 37.825 38.460 -0.429 0.000 1.461 205 Y HN -0.079 nan 8.280 nan 0.000 0.360 206 F N 1.327 121.252 119.950 -0.042 0.000 2.171 206 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 206 F C 2.367 178.141 175.800 -0.044 0.000 1.090 206 F CA 2.102 60.038 58.000 -0.107 0.000 1.293 206 F CB -1.223 37.818 39.000 0.068 0.000 1.013 206 F HN 0.083 nan 8.300 nan 0.000 0.486 207 T N 0.616 115.283 114.554 0.189 0.000 2.737 207 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 207 T C -0.451 174.277 174.700 0.047 0.000 1.038 207 T CA 1.423 63.591 62.100 0.113 0.000 1.144 207 T CB -1.236 67.686 68.868 0.091 0.000 0.866 207 T HN 0.094 nan 8.240 nan 0.000 0.434 208 P HA 0.043 nan 4.420 nan 0.000 0.223 208 P C 1.220 178.500 177.300 -0.034 0.000 1.151 208 P CA 0.904 64.001 63.100 -0.005 0.000 0.787 208 P CB 0.007 31.712 31.700 0.009 0.000 0.788 209 K N 0.365 120.738 120.400 -0.045 0.000 2.211 209 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 209 K C 1.769 178.359 176.600 -0.017 0.000 1.050 209 K CA 1.020 57.275 56.287 -0.053 0.000 0.945 209 K CB -0.375 32.081 32.500 -0.072 0.000 0.732 209 K HN 0.038 nan 8.250 nan 0.000 0.451 210 V N -1.861 118.063 119.914 0.015 0.000 2.358 210 V HA -0.112 4.008 4.120 -0.001 0.000 0.246 210 V C 2.147 178.233 176.094 -0.015 0.000 1.047 210 V CA 1.687 64.002 62.300 0.024 0.000 1.035 210 V CB -0.963 30.884 31.823 0.039 0.000 0.658 210 V HN 0.244 nan 8.190 nan 0.000 0.452 211 A N 0.757 123.557 122.820 -0.034 0.000 1.898 211 A HA 0.120 4.440 4.320 -0.001 0.000 0.216 211 A C 2.498 180.020 177.584 -0.103 0.000 1.181 211 A CA 2.285 54.293 52.037 -0.047 0.000 0.620 211 A CB -1.090 17.889 19.000 -0.035 0.000 0.819 211 A HN 0.987 nan 8.150 nan 0.000 0.442 212 A N -0.886 121.818 122.820 -0.193 0.000 1.930 212 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 212 A C 2.166 179.435 177.584 -0.525 0.000 1.175 212 A CA 1.788 53.591 52.037 -0.390 0.000 0.627 212 A CB -0.523 18.133 19.000 -0.573 0.000 0.815 212 A HN 0.645 nan 8.150 nan 0.000 0.443 213 Q N -0.238 119.331 119.800 -0.385 0.000 2.119 213 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 213 Q C 1.896 177.947 176.000 0.086 0.000 0.972 213 Q CA 1.703 57.453 55.803 -0.089 0.000 0.847 213 Q CB -0.089 28.753 28.738 0.174 0.000 0.903 213 Q HN 0.676 nan 8.270 nan 0.000 0.433 214 K N -0.022 120.394 120.400 0.027 0.000 2.148 214 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 214 K C 1.961 178.588 176.600 0.045 0.000 1.050 214 K CA 1.150 57.467 56.287 0.049 0.000 0.942 214 K CB 0.008 32.521 32.500 0.023 0.000 0.724 214 K HN 0.290 nan 8.250 nan 0.000 0.446 215 I N 0.122 120.700 120.570 0.014 0.000 2.233 215 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 215 I C 2.208 178.375 176.117 0.083 0.000 1.093 215 I CA 0.978 62.290 61.300 0.020 0.000 1.380 215 I CB -0.219 37.773 38.000 -0.013 0.000 1.067 215 I HN 0.051 nan 8.210 nan 0.000 0.413 216 F N 1.727 121.650 119.950 -0.046 0.000 2.095 216 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 216 F C 2.229 178.152 175.800 0.205 0.000 1.104 216 F CA 1.731 59.792 58.000 0.101 0.000 1.232 216 F CB -0.227 38.821 39.000 0.080 0.000 0.987 216 F HN -0.118 nan 8.300 nan 0.000 0.475 217 L N -0.716 120.639 121.223 0.222 0.000 2.093 217 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 217 L C 2.604 179.492 176.870 0.030 0.000 1.085 217 L CA 1.758 56.673 54.840 0.124 0.000 0.755 217 L CB -0.997 41.178 42.059 0.193 0.000 0.904 217 L HN 0.281 nan 8.230 nan 0.000 0.435 218 T N -0.460 114.108 114.554 0.022 0.000 2.777 218 T HA -0.253 4.096 4.350 -0.001 0.000 0.266 218 T C 1.962 176.625 174.700 -0.063 0.000 1.040 218 T CA 1.697 63.790 62.100 -0.011 0.000 1.141 218 T CB 0.033 68.897 68.868 -0.007 0.000 0.868 218 T HN 0.234 nan 8.240 nan 0.000 0.444 219 K N -1.119 119.218 120.400 -0.105 0.000 2.057 219 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 219 K C 0.978 177.362 176.600 -0.360 0.000 1.050 219 K CA 1.302 57.451 56.287 -0.230 0.000 0.935 219 K CB -0.146 32.198 32.500 -0.260 0.000 0.715 219 K HN 0.498 nan 8.250 nan 0.000 0.439 220 Y N 0.545 120.672 120.300 -0.289 0.000 2.658 220 Y HA 0.360 4.910 4.550 -0.001 0.000 0.276 220 Y C 0.044 175.852 175.900 -0.153 0.000 1.167 220 Y CA -0.628 57.304 58.100 -0.280 0.000 1.230 220 Y CB 0.562 38.680 38.460 -0.570 0.000 1.144 220 Y HN 0.062 nan 8.280 nan 0.000 0.529 221 A N 0.332 123.152 122.820 -0.001 0.000 2.567 221 A HA 0.343 4.662 4.320 -0.001 0.000 0.240 221 A C 1.627 179.235 177.584 0.041 0.000 1.053 221 A CA 1.202 53.254 52.037 0.025 0.000 0.755 221 A CB -0.715 18.289 19.000 0.007 0.000 0.978 221 A HN 1.008 nan 8.150 nan 0.000 0.507 222 G N 1.700 110.534 108.800 0.056 0.000 2.225 222 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 222 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 222 G C 0.392 175.334 174.900 0.070 0.000 0.988 222 G CA 0.299 45.431 45.100 0.053 0.000 0.625 222 G HN 1.088 nan 8.290 nan 0.000 0.527 223 N N 0.565 119.327 118.700 0.104 0.000 2.430 223 N HA 0.292 5.032 4.740 -0.001 0.000 0.265 223 N C 1.371 176.953 175.510 0.120 0.000 1.100 223 N CA 0.198 53.327 53.050 0.133 0.000 0.961 223 N CB 1.283 39.915 38.487 0.242 0.000 1.075 223 N HN 0.210 nan 8.380 nan 0.000 0.478 224 K N 4.449 124.901 120.400 0.087 0.000 2.009 224 K HA -0.000 4.319 4.320 -0.001 0.000 0.210 224 K C 1.762 178.427 176.600 0.109 0.000 1.049 224 K CA 1.405 57.738 56.287 0.077 0.000 0.929 224 K CB -0.161 32.362 32.500 0.038 0.000 0.714 224 K HN 0.668 nan 8.250 nan 0.000 0.440 225 I N 0.235 120.878 120.570 0.123 0.000 2.286 225 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 225 I C 2.265 178.519 176.117 0.227 0.000 1.115 225 I CA 1.181 62.584 61.300 0.172 0.000 1.392 225 I CB -0.461 37.673 38.000 0.224 0.000 1.065 225 I HN 0.237 nan 8.210 nan 0.000 0.418 226 A N 0.723 123.668 122.820 0.209 0.000 1.902 226 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 226 A C 2.210 180.026 177.584 0.386 0.000 1.181 226 A CA 1.615 53.794 52.037 0.237 0.000 0.623 226 A CB -0.550 18.406 19.000 -0.074 0.000 0.818 226 A HN 0.439 nan 8.150 nan 0.000 0.443 227 E N -0.655 119.695 120.200 0.250 0.000 2.110 227 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 227 E C 2.335 179.055 176.600 0.199 0.000 0.988 227 E CA 1.225 57.760 56.400 0.224 0.000 0.804 227 E CB -0.235 29.553 29.700 0.147 0.000 0.745 227 E HN 0.790 nan 8.360 nan 0.000 0.458 228 E N 1.264 121.573 120.200 0.181 0.000 2.031 228 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 228 E C 1.610 178.299 176.600 0.148 0.000 0.994 228 E CA 1.358 57.842 56.400 0.140 0.000 0.800 228 E CB -1.206 28.569 29.700 0.125 0.000 0.752 228 E HN 0.341 nan 8.360 nan 0.000 0.447 229 F N 1.595 121.583 119.950 0.062 0.000 2.120 229 F HA -0.074 4.452 4.527 -0.001 0.000 0.300 229 F C 1.817 177.576 175.800 -0.068 0.000 1.095 229 F CA 1.584 59.580 58.000 -0.008 0.000 1.249 229 F CB -0.368 38.623 39.000 -0.015 0.000 0.995 229 F HN 0.219 nan 8.300 nan 0.000 0.480 233 Q N 0.180 119.788 119.800 -0.320 0.000 2.084 233 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 233 Q C 2.032 177.969 176.000 -0.104 0.000 0.978 233 Q CA 2.001 57.644 55.803 -0.266 0.000 0.844 233 Q CB -0.335 28.128 28.738 -0.459 0.000 0.898 233 Q HN 0.498 nan 8.270 nan 0.000 0.426 234 S N 0.976 116.623 115.700 -0.088 0.000 2.368 234 S HA -0.080 4.389 4.470 -0.001 0.000 0.225 234 S C 2.096 176.652 174.600 -0.074 0.000 1.030 234 S CA 0.842 59.008 58.200 -0.057 0.000 0.999 234 S CB -0.252 62.933 63.200 -0.025 0.000 0.844 234 S HN 0.300 nan 8.310 nan 0.000 0.459 235 I N 1.536 122.067 120.570 -0.066 0.000 2.208 235 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 235 I C 2.712 178.753 176.117 -0.127 0.000 1.097 235 I CA 1.456 62.711 61.300 -0.075 0.000 1.363 235 I CB -0.422 37.551 38.000 -0.045 0.000 1.051 235 I HN 0.407 nan 8.210 nan 0.000 0.413 236 E N 1.198 121.345 120.200 -0.090 0.000 2.070 236 E HA -0.331 4.018 4.350 -0.001 0.000 0.197 236 E C 2.111 178.670 176.600 -0.068 0.000 1.004 236 E CA 1.930 58.305 56.400 -0.042 0.000 0.805 236 E CB -0.082 29.721 29.700 0.172 0.000 0.744 236 E HN 0.531 nan 8.360 nan 0.000 0.451 237 E N 0.143 120.168 120.200 -0.291 0.000 2.072 237 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 237 E C 1.943 178.331 176.600 -0.354 0.000 0.985 237 E CA 1.187 57.071 56.400 -0.860 0.000 0.801 237 E CB 0.039 29.203 29.700 -0.895 0.000 0.750 237 E HN 0.341 nan 8.360 nan 0.000 0.452 238 E N 0.504 120.618 120.200 -0.145 0.000 2.085 238 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 238 E C 2.262 178.848 176.600 -0.023 0.000 0.994 238 E CA 1.238 57.618 56.400 -0.034 0.000 0.801 238 E CB -0.101 29.575 29.700 -0.040 0.000 0.743 238 E HN 0.344 nan 8.360 nan 0.000 0.453 239 L N -0.166 121.033 121.223 -0.038 0.000 2.093 239 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 239 L C 2.478 179.472 176.870 0.207 0.000 1.085 239 L CA 1.019 55.906 54.840 0.079 0.000 0.755 239 L CB -0.397 41.566 42.059 -0.160 0.000 0.904 239 L HN 0.194 nan 8.230 nan 0.000 0.435 240 Y N 0.415 120.716 120.300 0.001 0.000 2.163 240 Y HA -0.276 4.273 4.550 -0.001 0.000 0.288 240 Y C 2.629 178.414 175.900 -0.191 0.000 1.136 240 Y CA 1.830 59.873 58.100 -0.095 0.000 1.147 240 Y CB -0.353 38.046 38.460 -0.102 0.000 0.987 240 Y HN 0.185 nan 8.280 nan 0.000 0.509 241 H N -0.673 118.364 119.070 -0.056 0.000 2.421 241 H HA -0.121 4.435 4.556 -0.001 0.000 0.298 241 H C 2.184 177.384 175.328 -0.214 0.000 1.087 241 H CA 1.758 57.726 56.048 -0.134 0.000 1.330 241 H CB 0.020 29.742 29.762 -0.068 0.000 1.388 241 H HN 0.238 nan 8.280 nan 0.000 0.526 242 K N -0.143 120.177 120.400 -0.135 0.000 2.186 242 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 242 K C 0.157 176.470 176.600 -0.478 0.000 1.052 242 K CA 0.972 57.038 56.287 -0.368 0.000 0.965 242 K CB 0.424 32.586 32.500 -0.564 0.000 0.746 242 K HN 0.291 nan 8.250 nan 0.000 0.457 243 Y N 0.425 120.729 120.300 0.007 0.000 2.675 243 Y HA 0.163 4.713 4.550 -0.001 0.000 0.248 243 Y C 0.918 176.782 175.900 -0.060 0.000 1.161 243 Y CA -0.581 57.616 58.100 0.163 0.000 1.203 243 Y CB 0.610 39.286 38.460 0.360 0.000 1.262 243 Y HN -0.004 nan 8.280 nan 0.000 0.544 244 K N -0.003 120.146 120.400 -0.419 0.000 2.360 244 K HA -0.179 4.140 4.320 -0.001 0.000 0.201 244 K C 0.468 176.847 176.600 -0.367 0.000 1.046 244 K CA 1.863 57.615 56.287 -0.891 0.000 0.945 244 K CB -0.101 31.567 32.500 -1.388 0.000 0.750 244 K HN 0.276 nan 8.250 nan 0.000 0.464 245 E N 0.248 120.346 120.200 -0.170 0.000 2.338 245 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 245 E C 0.767 177.319 176.600 -0.080 0.000 1.007 245 E CA 0.971 57.285 56.400 -0.143 0.000 0.849 245 E CB -0.194 29.321 29.700 -0.308 0.000 0.774 245 E HN 0.484 nan 8.360 nan 0.000 0.506 246 Y N -1.282 119.103 120.300 0.141 0.000 2.481 246 Y HA 0.175 4.724 4.550 -0.001 0.000 0.258 246 Y C 0.042 176.004 175.900 0.103 0.000 1.103 246 Y CA -0.361 57.864 58.100 0.208 0.000 1.287 246 Y CB 0.372 38.985 38.460 0.255 0.000 1.108 246 Y HN 0.041 nan 8.280 nan 0.000 0.529 247 Y N -2.504 117.600 120.300 -0.326 0.000 2.656 247 Y HA 0.840 5.389 4.550 -0.001 0.000 0.334 247 Y C -0.235 175.088 175.900 -0.963 0.000 1.179 247 Y CA -1.358 56.268 58.100 -0.789 0.000 1.050 247 Y CB 1.126 39.400 38.460 -0.310 0.000 1.308 247 Y HN -0.110 nan 8.280 nan 0.000 0.456 248 G N 0.058 108.466 108.800 -0.654 0.000 2.500 248 G HA2 0.406 4.365 3.960 -0.001 0.000 0.299 248 G HA3 0.406 4.365 3.960 -0.001 0.000 0.299 248 G C -2.607 172.659 174.900 0.609 0.000 1.242 248 G CA -0.879 44.258 45.100 0.061 0.000 0.859 248 G HN 0.556 nan 8.290 nan 0.000 0.481 249 Y N 0.264 120.879 120.300 0.524 0.000 2.468 249 Y HA 0.767 5.317 4.550 -0.001 0.000 0.342 249 Y C 0.232 176.202 175.900 0.116 0.000 1.021 249 Y CA -0.976 57.261 58.100 0.228 0.000 1.079 249 Y CB 2.492 40.993 38.460 0.069 0.000 1.226 249 Y HN 0.443 nan 8.280 nan 0.000 0.460 250 T N 4.101 118.648 114.554 -0.011 0.000 2.861 250 T HA 0.378 4.728 4.350 -0.001 0.000 0.287 250 T C -1.349 173.021 174.700 -0.549 0.000 1.003 250 T CA -0.532 61.400 62.100 -0.281 0.000 0.977 250 T CB 0.877 69.498 68.868 -0.412 0.000 0.996 250 T HN 0.218 nan 8.240 nan 0.000 0.448 251 F N 2.923 122.368 119.950 -0.841 0.000 2.410 251 F HA 0.617 5.143 4.527 -0.001 0.000 0.349 251 F C -0.907 174.368 175.800 -0.874 0.000 1.117 251 F CA -1.490 56.011 58.000 -0.832 0.000 1.104 251 F CB 0.432 38.694 39.000 -1.230 0.000 1.122 251 F HN 0.443 nan 8.300 nan 0.000 0.483 252 F N 6.175 126.137 119.950 0.019 0.000 2.426 252 F HA 0.507 5.034 4.527 -0.001 0.000 0.348 252 F C -0.595 175.228 175.800 0.038 0.000 1.124 252 F CA -0.822 57.185 58.000 0.012 0.000 1.008 252 F CB 1.075 40.110 39.000 0.059 0.000 1.139 252 F HN 0.082 nan 8.300 nan 0.000 0.452 253 I N 3.498 124.151 120.570 0.137 0.000 2.362 253 I HA 0.670 4.839 4.170 -0.001 0.000 0.289 253 I C -0.302 175.928 176.117 0.189 0.000 0.994 253 I CA -0.354 61.024 61.300 0.131 0.000 1.158 253 I CB 1.532 39.575 38.000 0.071 0.000 1.315 253 I HN 0.654 nan 8.210 nan 0.000 0.451 254 A N 6.050 128.998 122.820 0.213 0.000 2.398 254 A HA 0.705 5.025 4.320 -0.001 0.000 0.301 254 A C -0.775 176.908 177.584 0.166 0.000 1.041 254 A CA -0.790 51.338 52.037 0.150 0.000 0.711 254 A CB 1.328 20.283 19.000 -0.076 0.000 1.240 254 A HN 0.589 nan 8.150 nan 0.000 0.420 255 K N 2.120 122.554 120.400 0.056 0.000 2.213 255 K HA 0.307 4.627 4.320 -0.001 0.000 0.270 255 K C -0.274 176.305 176.600 -0.034 0.000 1.002 255 K CA -0.508 55.617 56.287 -0.270 0.000 0.868 255 K CB 0.861 33.089 32.500 -0.454 0.000 1.093 255 K HN 0.693 nan 8.250 nan 0.000 0.454 256 K N 6.717 127.085 120.400 -0.054 0.000 2.378 256 K HA 0.115 4.435 4.320 -0.001 0.000 0.288 256 K C -0.429 176.064 176.600 -0.180 0.000 1.057 256 K CA -0.202 55.980 56.287 -0.176 0.000 0.971 256 K CB 0.039 32.446 32.500 -0.155 0.000 0.975 256 K HN 0.604 nan 8.250 nan 0.000 0.475 257 I N 0.388 120.844 120.570 -0.191 0.000 2.647 257 I HA 0.444 4.614 4.170 -0.001 0.000 0.295 257 I C 0.787 176.818 176.117 -0.143 0.000 1.078 257 I CA -1.040 60.178 61.300 -0.137 0.000 1.048 257 I CB 2.151 40.093 38.000 -0.095 0.000 1.239 257 I HN 0.527 nan 8.210 nan 0.000 0.421 258 R N 4.239 124.675 120.500 -0.107 0.000 2.115 258 R HA 0.116 4.456 4.340 -0.001 0.000 0.230 258 R C 1.487 177.732 176.300 -0.092 0.000 1.111 258 R CA 1.856 57.898 56.100 -0.098 0.000 0.976 258 R CB -1.471 28.787 30.300 -0.071 0.000 0.870 258 R HN 0.843 nan 8.270 nan 0.000 0.445 259 L N 0.184 121.359 121.223 -0.079 0.000 2.353 259 L HA 0.012 4.352 4.340 -0.001 0.000 0.220 259 L C 1.842 178.658 176.870 -0.090 0.000 1.133 259 L CA 0.887 55.688 54.840 -0.066 0.000 0.798 259 L CB -0.102 41.931 42.059 -0.043 0.000 0.922 259 L HN 0.305 nan 8.230 nan 0.000 0.445 260 L N -0.652 120.492 121.223 -0.133 0.000 2.640 260 L HA 0.167 4.506 4.340 -0.001 0.000 0.230 260 L C 0.285 177.047 176.870 -0.181 0.000 1.123 260 L CA -0.054 54.671 54.840 -0.191 0.000 0.900 260 L CB -0.023 41.876 42.059 -0.266 0.000 1.146 260 L HN 0.348 nan 8.230 nan 0.000 0.484 261 E N 0.000 120.111 120.200 -0.148 0.000 2.725 261 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 261 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 261 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440