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 2a01_1_C DATA FIRST_RESID 1 DATA SEQUENCE DEPPQSPWDR VKDLATVYVD VLKDSGRDYV SQFEGSALGK QLNLKLLDNW DATA SEQUENCE DSVTSTFSKL REQLGPVTQE FWDNLEKETE GLRQEMSKDL EEVKAKVQPY DATA SEQUENCE LDDFQKKWQE EMELYRQKVE PLRAELQEGA RQKLHELQEK LSPLGEEMRD DATA SEQUENCE RARAHVDALR THLAPYSDEL RQRLAARLEA LKENGGARLA EYHAKATEHL DATA SEQUENCE STLSEKAKPA LEDLRQGLLP VLESFKVSFL SALEEYTKKL NTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 E N 2.465 122.655 120.200 -0.017 0.000 2.545 2 E HA 0.236 4.585 4.350 -0.001 0.000 0.271 2 E C -2.138 174.447 176.600 -0.025 0.000 1.508 2 E CA -1.196 55.191 56.400 -0.022 0.000 1.774 2 E CB -0.456 29.229 29.700 -0.025 0.000 1.460 2 E HN 0.125 nan 8.360 nan 0.000 0.449 3 P HA -0.062 nan 4.420 nan 0.000 0.272 3 P C -1.756 175.529 177.300 -0.026 0.000 1.239 3 P CA -0.865 62.223 63.100 -0.019 0.000 0.807 3 P CB -0.052 31.640 31.700 -0.012 0.000 0.951 4 P HA -0.113 nan 4.420 nan 0.000 0.222 4 P C 0.125 177.404 177.300 -0.036 0.000 1.147 4 P CA 0.915 63.995 63.100 -0.033 0.000 0.790 4 P CB -0.161 31.523 31.700 -0.026 0.000 0.780 5 Q N -0.421 119.364 119.800 -0.024 0.000 2.443 5 Q HA -0.203 4.136 4.340 -0.001 0.000 0.337 5 Q C 0.800 176.789 176.000 -0.019 0.000 1.401 5 Q CA 0.688 56.480 55.803 -0.019 0.000 0.943 5 Q CB -1.911 26.807 28.738 -0.033 0.000 1.177 5 Q HN 0.365 nan 8.270 nan 0.000 0.394 6 S N -0.682 115.019 115.700 0.001 0.000 2.377 6 S HA 0.065 4.534 4.470 -0.001 0.000 0.223 6 S C -1.121 173.521 174.600 0.070 0.000 1.030 6 S CA 0.401 58.610 58.200 0.015 0.000 0.970 6 S CB -0.871 62.345 63.200 0.028 0.000 0.830 6 S HN 0.619 nan 8.310 nan 0.000 0.473 7 P HA 0.029 nan 4.420 nan 0.000 0.254 7 P C -0.998 176.462 177.300 0.267 0.000 1.467 7 P CA -0.128 63.088 63.100 0.194 0.000 1.281 7 P CB -1.070 30.704 31.700 0.125 0.000 1.754 8 W N 2.195 123.512 121.300 0.028 0.000 8.367 8 W HA -0.203 4.457 4.660 -0.001 0.000 0.420 8 W C 0.531 177.086 176.519 0.060 0.000 1.699 8 W CA 1.195 58.567 57.345 0.045 0.000 1.325 8 W CB -2.196 27.292 29.460 0.046 0.000 2.936 8 W HN 0.437 nan 8.180 nan 0.000 1.757 9 D N -1.034 119.471 120.400 0.174 0.000 2.162 9 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 9 D C 2.073 178.481 176.300 0.180 0.000 0.967 9 D CA 1.387 55.477 54.000 0.150 0.000 0.840 9 D CB -0.061 40.784 40.800 0.075 0.000 0.972 9 D HN 0.272 nan 8.370 nan 0.000 0.482 10 R N 0.542 121.119 120.500 0.127 0.000 2.075 10 R HA -0.082 4.257 4.340 -0.001 0.000 0.230 10 R C 2.280 178.820 176.300 0.400 0.000 1.140 10 R CA 1.165 57.413 56.100 0.247 0.000 0.928 10 R CB -0.760 29.598 30.300 0.095 0.000 0.834 10 R HN 0.106 nan 8.270 nan 0.000 0.429 11 V N 1.670 121.745 119.914 0.267 0.000 2.515 11 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 11 V C 2.065 178.351 176.094 0.320 0.000 1.058 11 V CA 1.653 64.131 62.300 0.296 0.000 1.064 11 V CB -0.512 31.513 31.823 0.337 0.000 0.675 11 V HN 0.298 nan 8.190 nan 0.000 0.461 12 K N 0.058 120.665 120.400 0.345 0.000 2.031 12 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 12 K C 1.979 178.715 176.600 0.227 0.000 1.049 12 K CA 1.542 57.993 56.287 0.272 0.000 0.939 12 K CB -0.313 32.346 32.500 0.264 0.000 0.717 12 K HN 0.453 nan 8.250 nan 0.000 0.438 13 D N 1.183 121.735 120.400 0.253 0.000 2.123 13 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 13 D C 2.029 178.480 176.300 0.252 0.000 0.992 13 D CA 1.162 55.309 54.000 0.245 0.000 0.833 13 D CB -0.027 40.953 40.800 0.299 0.000 0.954 13 D HN 0.153 nan 8.370 nan 0.000 0.455 14 L N 0.686 122.069 121.223 0.266 0.000 2.068 14 L HA -0.049 4.291 4.340 -0.001 0.000 0.204 14 L C 2.689 179.707 176.870 0.248 0.000 1.076 14 L CA 0.816 55.808 54.840 0.254 0.000 0.753 14 L CB -0.444 41.648 42.059 0.054 0.000 0.910 14 L HN -0.055 nan 8.230 nan 0.000 0.439 15 A N -0.412 122.511 122.820 0.172 0.000 1.978 15 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 15 A C 2.323 179.993 177.584 0.143 0.000 1.170 15 A CA 2.355 54.474 52.037 0.137 0.000 0.636 15 A CB -0.776 18.300 19.000 0.126 0.000 0.810 15 A HN 0.389 nan 8.150 nan 0.000 0.448 16 T N -0.637 114.005 114.554 0.147 0.000 2.851 16 T HA -0.033 4.316 4.350 -0.001 0.000 0.262 16 T C 1.910 176.673 174.700 0.106 0.000 1.043 16 T CA 1.462 63.630 62.100 0.113 0.000 1.140 16 T CB -0.263 68.667 68.868 0.103 0.000 0.872 16 T HN 0.218 nan 8.240 nan 0.000 0.446 17 V N -0.043 119.947 119.914 0.127 0.000 2.323 17 V HA -0.098 4.021 4.120 -0.001 0.000 0.244 17 V C 2.038 178.139 176.094 0.012 0.000 1.041 17 V CA 1.397 63.730 62.300 0.054 0.000 1.025 17 V CB -0.919 30.920 31.823 0.027 0.000 0.656 17 V HN 0.417 nan 8.190 nan 0.000 0.451 18 Y N 1.288 121.615 120.300 0.045 0.000 2.184 18 Y HA -0.151 4.398 4.550 -0.001 0.000 0.290 18 Y C 2.662 178.580 175.900 0.031 0.000 1.129 18 Y CA 1.894 60.016 58.100 0.037 0.000 1.144 18 Y CB -0.797 37.677 38.460 0.023 0.000 0.995 18 Y HN 0.173 nan 8.280 nan 0.000 0.513 19 V N -1.907 118.119 119.914 0.187 0.000 2.453 19 V HA -0.253 3.866 4.120 -0.001 0.000 0.252 19 V C 1.390 177.526 176.094 0.070 0.000 1.068 19 V CA 2.247 64.611 62.300 0.107 0.000 1.070 19 V CB -0.558 31.313 31.823 0.080 0.000 0.664 19 V HN 0.243 nan 8.190 nan 0.000 0.461 20 D N 0.477 120.912 120.400 0.057 0.000 2.162 20 D HA 0.013 4.652 4.640 -0.001 0.000 0.205 20 D C 2.227 178.534 176.300 0.012 0.000 0.964 20 D CA 1.460 55.477 54.000 0.028 0.000 0.847 20 D CB -0.082 40.730 40.800 0.020 0.000 0.988 20 D HN 0.465 nan 8.370 nan 0.000 0.480 21 V N 0.842 120.756 119.914 -0.000 0.000 2.346 21 V HA -0.120 4.000 4.120 -0.001 0.000 0.244 21 V C 2.595 178.700 176.094 0.019 0.000 1.037 21 V CA 0.918 63.205 62.300 -0.022 0.000 1.029 21 V CB -0.578 31.189 31.823 -0.094 0.000 0.663 21 V HN 0.126 nan 8.190 nan 0.000 0.454 22 L N -0.397 120.865 121.223 0.065 0.000 2.079 22 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 22 L C 2.725 179.634 176.870 0.065 0.000 1.081 22 L CA 1.444 56.345 54.840 0.102 0.000 0.752 22 L CB -0.552 41.597 42.059 0.149 0.000 0.896 22 L HN 0.242 nan 8.230 nan 0.000 0.433 23 K N -0.214 120.213 120.400 0.044 0.000 2.062 23 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 23 K C 1.670 178.273 176.600 0.006 0.000 1.051 23 K CA 1.159 57.462 56.287 0.025 0.000 0.941 23 K CB -0.308 32.205 32.500 0.021 0.000 0.719 23 K HN 0.352 nan 8.250 nan 0.000 0.440 24 D N 0.598 120.994 120.400 -0.007 0.000 2.178 24 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 24 D C 1.926 178.182 176.300 -0.075 0.000 0.974 24 D CA 1.303 55.280 54.000 -0.038 0.000 0.841 24 D CB 0.204 40.981 40.800 -0.040 0.000 0.953 24 D HN 0.221 nan 8.370 nan 0.000 0.478 25 S N -0.038 115.635 115.700 -0.045 0.000 2.388 25 S HA 0.004 4.474 4.470 -0.001 0.000 0.223 25 S C 2.223 176.821 174.600 -0.004 0.000 1.034 25 S CA 0.987 59.145 58.200 -0.070 0.000 0.963 25 S CB -0.454 62.784 63.200 0.063 0.000 0.827 25 S HN 0.187 nan 8.310 nan 0.000 0.481 26 G N 1.883 110.719 108.800 0.059 0.000 2.402 26 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.216 26 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.216 26 G C 1.747 176.693 174.900 0.076 0.000 1.162 26 G CA 0.307 45.462 45.100 0.091 0.000 0.777 26 G HN 0.510 nan 8.290 nan 0.000 0.539 27 R N 0.199 120.714 120.500 0.025 0.000 2.090 27 R HA 0.036 4.375 4.340 -0.001 0.000 0.228 27 R C 2.204 178.502 176.300 -0.003 0.000 1.110 27 R CA 1.230 57.340 56.100 0.017 0.000 0.973 27 R CB -0.255 30.045 30.300 0.000 0.000 0.869 27 R HN 0.253 nan 8.270 nan 0.000 0.440 28 D N 0.049 120.406 120.400 -0.072 0.000 2.078 28 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 28 D C 1.686 177.919 176.300 -0.111 0.000 0.990 28 D CA 1.435 55.353 54.000 -0.136 0.000 0.827 28 D CB -0.268 40.382 40.800 -0.251 0.000 0.975 28 D HN 0.243 nan 8.370 nan 0.000 0.451 29 Y N 0.319 120.601 120.300 -0.030 0.000 2.165 29 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 29 Y C 2.480 178.433 175.900 0.088 0.000 1.155 29 Y CA 0.276 58.327 58.100 -0.081 0.000 1.164 29 Y CB -0.490 38.103 38.460 0.222 0.000 0.978 29 Y HN -0.127 nan 8.280 nan 0.000 0.513 30 V N -0.051 120.034 119.914 0.284 0.000 2.380 30 V HA -0.339 3.780 4.120 -0.001 0.000 0.251 30 V C 2.281 178.460 176.094 0.143 0.000 1.063 30 V CA 2.135 64.564 62.300 0.214 0.000 1.055 30 V CB -1.089 30.814 31.823 0.134 0.000 0.657 30 V HN 0.566 nan 8.190 nan 0.000 0.455 31 S N -0.481 115.265 115.700 0.077 0.000 2.388 31 S HA -0.159 4.311 4.470 -0.001 0.000 0.223 31 S C 1.923 176.536 174.600 0.021 0.000 1.034 31 S CA 0.893 59.116 58.200 0.037 0.000 0.963 31 S CB -0.347 62.855 63.200 0.003 0.000 0.827 31 S HN 0.644 nan 8.310 nan 0.000 0.481 32 Q N 0.323 120.100 119.800 -0.038 0.000 2.016 32 Q HA 0.055 4.395 4.340 -0.001 0.000 0.200 32 Q C 1.934 177.903 176.000 -0.051 0.000 0.978 32 Q CA 1.561 57.301 55.803 -0.105 0.000 0.833 32 Q CB -0.382 28.206 28.738 -0.248 0.000 0.895 32 Q HN 0.651 nan 8.270 nan 0.000 0.427 33 F N 0.909 120.913 119.950 0.091 0.000 2.186 33 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 33 F C 2.414 178.249 175.800 0.058 0.000 1.090 33 F CA 0.987 59.026 58.000 0.065 0.000 1.307 33 F CB 0.005 39.043 39.000 0.063 0.000 1.019 33 F HN 0.159 nan 8.300 nan 0.000 0.489 34 E N 0.313 120.653 120.200 0.233 0.000 2.046 34 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 34 E C 2.564 179.224 176.600 0.101 0.000 0.982 34 E CA 0.948 57.436 56.400 0.147 0.000 0.800 34 E CB -0.437 29.333 29.700 0.118 0.000 0.756 34 E HN 0.344 nan 8.360 nan 0.000 0.449 35 G N 0.562 109.408 108.800 0.077 0.000 2.433 35 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 35 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 35 G C 1.752 176.682 174.900 0.051 0.000 1.186 35 G CA 1.352 46.483 45.100 0.052 0.000 0.779 35 G HN 0.440 nan 8.290 nan 0.000 0.543 36 S N 0.940 116.672 115.700 0.053 0.000 2.395 36 S HA 0.300 4.770 4.470 -0.001 0.000 0.225 36 S C 2.584 177.226 174.600 0.070 0.000 1.027 36 S CA 1.324 59.555 58.200 0.051 0.000 0.965 36 S CB -0.317 62.905 63.200 0.037 0.000 0.812 36 S HN 0.550 nan 8.310 nan 0.000 0.482 37 A N 2.474 125.355 122.820 0.101 0.000 1.841 37 A HA 0.151 4.470 4.320 -0.001 0.000 0.214 37 A C 2.345 179.985 177.584 0.093 0.000 1.195 37 A CA 1.379 53.488 52.037 0.119 0.000 0.611 37 A CB -0.810 18.292 19.000 0.171 0.000 0.835 37 A HN 0.467 nan 8.150 nan 0.000 0.443 38 L N -0.767 120.505 121.223 0.081 0.000 2.005 38 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 38 L C 2.643 179.540 176.870 0.046 0.000 1.072 38 L CA 2.273 57.148 54.840 0.059 0.000 0.744 38 L CB -1.921 40.170 42.059 0.052 0.000 0.895 38 L HN 0.489 nan 8.230 nan 0.000 0.433 39 G N -1.161 107.665 108.800 0.044 0.000 2.838 39 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.210 39 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.210 39 G C 1.223 176.142 174.900 0.033 0.000 1.153 39 G CA -0.257 44.864 45.100 0.035 0.000 0.778 39 G HN 0.200 nan 8.290 nan 0.000 0.539 40 K N -0.697 119.726 120.400 0.039 0.000 2.410 40 K HA 0.078 4.397 4.320 -0.001 0.000 0.259 40 K C 1.325 177.942 176.600 0.030 0.000 1.099 40 K CA 0.380 56.687 56.287 0.034 0.000 0.844 40 K CB 0.218 32.742 32.500 0.041 0.000 1.096 40 K HN -0.006 nan 8.250 nan 0.000 0.504 41 Q N -0.615 119.201 119.800 0.028 0.000 2.618 41 Q HA 0.124 4.463 4.340 -0.001 0.000 0.209 41 Q C -0.326 175.690 176.000 0.026 0.000 0.797 41 Q CA 0.156 55.973 55.803 0.024 0.000 0.888 41 Q CB -0.316 28.434 28.738 0.020 0.000 1.244 41 Q HN 0.420 nan 8.270 nan 0.000 0.626 42 L N 3.176 124.416 121.223 0.027 0.000 2.315 42 L HA 0.280 4.619 4.340 -0.001 0.000 0.283 42 L C -0.594 176.298 176.870 0.036 0.000 1.089 42 L CA 0.256 55.114 54.840 0.029 0.000 0.833 42 L CB 0.245 42.320 42.059 0.027 0.000 1.170 42 L HN 0.080 nan 8.230 nan 0.000 0.442 43 N N 6.661 125.382 118.700 0.036 0.000 2.602 43 N HA 0.187 4.927 4.740 -0.001 0.000 0.238 43 N C -0.875 174.663 175.510 0.046 0.000 1.084 43 N CA -0.190 52.887 53.050 0.045 0.000 0.952 43 N CB 0.969 39.481 38.487 0.042 0.000 1.244 43 N HN 0.579 nan 8.380 nan 0.000 0.512 44 L N 2.479 123.734 121.223 0.054 0.000 2.309 44 L HA 0.287 4.626 4.340 -0.001 0.000 0.282 44 L C 0.530 177.446 176.870 0.076 0.000 1.036 44 L CA -0.810 54.066 54.840 0.060 0.000 0.806 44 L CB 0.858 42.952 42.059 0.058 0.000 1.220 44 L HN 0.321 nan 8.230 nan 0.000 0.429 45 K N 5.696 126.149 120.400 0.087 0.000 2.363 45 K HA 0.307 4.626 4.320 -0.001 0.000 0.240 45 K C -0.530 176.167 176.600 0.163 0.000 1.169 45 K CA -0.279 56.070 56.287 0.103 0.000 1.131 45 K CB 0.473 33.028 32.500 0.091 0.000 1.771 45 K HN 0.715 nan 8.250 nan 0.000 0.380 46 L N 0.373 121.704 121.223 0.180 0.000 2.463 46 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 46 L C 1.471 178.496 176.870 0.257 0.000 1.082 46 L CA -0.315 54.698 54.840 0.288 0.000 0.997 46 L CB -0.115 42.058 42.059 0.190 0.000 1.953 46 L HN 0.354 nan 8.230 nan 0.000 0.499 47 L N 1.118 122.430 121.223 0.148 0.000 2.049 47 L HA -0.118 4.221 4.340 -0.001 0.000 0.203 47 L C 2.332 179.248 176.870 0.077 0.000 1.074 47 L CA 2.176 57.086 54.840 0.116 0.000 0.749 47 L CB -0.860 41.246 42.059 0.078 0.000 0.907 47 L HN 0.497 nan 8.230 nan 0.000 0.439 48 D N -1.115 119.294 120.400 0.015 0.000 2.144 48 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 48 D C 1.426 177.573 176.300 -0.256 0.000 0.978 48 D CA 1.197 55.103 54.000 -0.155 0.000 0.833 48 D CB -0.415 40.289 40.800 -0.159 0.000 0.961 48 D HN 0.445 nan 8.370 nan 0.000 0.470 49 N N -0.619 118.021 118.700 -0.100 0.000 2.182 49 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 49 N C 1.816 177.181 175.510 -0.242 0.000 1.036 49 N CA 0.753 53.688 53.050 -0.190 0.000 0.850 49 N CB -0.125 38.210 38.487 -0.253 0.000 1.010 49 N HN 0.262 nan 8.380 nan 0.000 0.432 50 W N 1.822 123.140 121.300 0.029 0.000 2.539 50 W HA 0.094 4.753 4.660 -0.001 0.000 0.299 50 W C 2.052 178.603 176.519 0.055 0.000 1.165 50 W CA 0.014 57.382 57.345 0.037 0.000 1.400 50 W CB -0.279 29.199 29.460 0.031 0.000 1.123 50 W HN -0.043 nan 8.180 nan 0.000 0.533 51 D N 0.118 120.697 120.400 0.297 0.000 2.144 51 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 51 D C 2.010 178.444 176.300 0.223 0.000 0.984 51 D CA 1.650 55.783 54.000 0.222 0.000 0.834 51 D CB -0.366 40.532 40.800 0.163 0.000 0.955 51 D HN 0.065 nan 8.370 nan 0.000 0.465 52 S N 0.204 116.033 115.700 0.215 0.000 2.382 52 S HA -0.101 4.368 4.470 -0.001 0.000 0.228 52 S C 2.311 177.002 174.600 0.153 0.000 1.027 52 S CA 0.575 58.959 58.200 0.307 0.000 0.991 52 S CB -0.038 63.251 63.200 0.148 0.000 0.823 52 S HN 0.109 nan 8.310 nan 0.000 0.469 53 V N 1.266 121.249 119.914 0.115 0.000 2.446 53 V HA -0.080 4.040 4.120 -0.001 0.000 0.244 53 V C 2.434 178.698 176.094 0.282 0.000 1.039 53 V CA 1.745 64.130 62.300 0.141 0.000 1.045 53 V CB -1.141 30.741 31.823 0.097 0.000 0.681 53 V HN 0.468 nan 8.190 nan 0.000 0.459 54 T N 0.769 115.491 114.554 0.280 0.000 2.701 54 T HA -0.170 4.179 4.350 -0.001 0.000 0.263 54 T C 2.169 177.039 174.700 0.283 0.000 1.040 54 T CA 1.890 64.162 62.100 0.286 0.000 1.147 54 T CB -0.416 68.593 68.868 0.235 0.000 0.865 54 T HN 0.682 nan 8.240 nan 0.000 0.426 55 S N 1.589 117.439 115.700 0.250 0.000 2.387 55 S HA -0.190 4.279 4.470 -0.001 0.000 0.230 55 S C 2.113 176.890 174.600 0.296 0.000 1.035 55 S CA 1.758 60.119 58.200 0.268 0.000 1.014 55 S CB -1.323 62.063 63.200 0.311 0.000 0.836 55 S HN 0.475 nan 8.310 nan 0.000 0.466 56 T N 1.512 116.190 114.554 0.207 0.000 2.720 56 T HA 0.007 4.357 4.350 -0.001 0.000 0.268 56 T C 1.300 176.049 174.700 0.082 0.000 1.037 56 T CA 1.639 63.790 62.100 0.085 0.000 1.144 56 T CB -0.551 68.242 68.868 -0.125 0.000 0.864 56 T HN 0.462 nan 8.240 nan 0.000 0.444 57 F N 1.842 121.853 119.950 0.102 0.000 2.098 57 F HA -0.092 4.435 4.527 -0.001 0.000 0.294 57 F C 2.981 178.849 175.800 0.113 0.000 1.107 57 F CA 1.361 59.419 58.000 0.097 0.000 1.234 57 F CB -0.574 38.468 39.000 0.071 0.000 1.002 57 F HN 0.161 nan 8.300 nan 0.000 0.472 58 S N -0.049 115.837 115.700 0.311 0.000 2.382 58 S HA -0.198 4.272 4.470 -0.001 0.000 0.228 58 S C 1.882 176.584 174.600 0.169 0.000 1.027 58 S CA 1.149 59.471 58.200 0.203 0.000 0.991 58 S CB -0.527 62.771 63.200 0.163 0.000 0.823 58 S HN 0.355 nan 8.310 nan 0.000 0.469 59 K N 0.419 120.934 120.400 0.193 0.000 2.044 59 K HA 0.139 4.459 4.320 -0.001 0.000 0.204 59 K C 2.115 178.808 176.600 0.156 0.000 1.049 59 K CA 0.925 57.312 56.287 0.167 0.000 0.945 59 K CB -0.269 32.359 32.500 0.214 0.000 0.724 59 K HN 0.268 nan 8.250 nan 0.000 0.440 60 L N 0.965 122.306 121.223 0.197 0.000 2.005 60 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 60 L C 2.302 179.241 176.870 0.115 0.000 1.072 60 L CA 1.587 56.545 54.840 0.196 0.000 0.744 60 L CB -1.146 41.115 42.059 0.337 0.000 0.895 60 L HN 0.194 nan 8.230 nan 0.000 0.433 61 R N 0.050 120.634 120.500 0.140 0.000 2.096 61 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 61 R C 2.151 178.493 176.300 0.071 0.000 1.127 61 R CA 1.190 57.356 56.100 0.111 0.000 0.968 61 R CB -0.156 30.241 30.300 0.162 0.000 0.861 61 R HN 0.491 nan 8.270 nan 0.000 0.440 62 E N 0.254 120.499 120.200 0.074 0.000 2.077 62 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 62 E C 2.196 178.807 176.600 0.019 0.000 0.989 62 E CA 0.864 57.292 56.400 0.047 0.000 0.800 62 E CB 0.104 29.835 29.700 0.051 0.000 0.746 62 E HN 0.301 nan 8.360 nan 0.000 0.452 63 Q N 0.112 119.917 119.800 0.008 0.000 2.079 63 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 63 Q C 2.206 178.173 176.000 -0.055 0.000 0.974 63 Q CA 0.850 56.631 55.803 -0.038 0.000 0.840 63 Q CB -0.141 28.560 28.738 -0.062 0.000 0.898 63 Q HN 0.233 nan 8.270 nan 0.000 0.430 64 L N 0.288 121.491 121.223 -0.033 0.000 2.362 64 L HA -0.056 4.284 4.340 -0.001 0.000 0.219 64 L C 2.188 179.061 176.870 0.005 0.000 1.134 64 L CA 1.436 56.274 54.840 -0.004 0.000 0.807 64 L CB -1.173 40.876 42.059 -0.017 0.000 0.927 64 L HN 0.199 nan 8.230 nan 0.000 0.447 65 G N 0.571 109.372 108.800 0.002 0.000 2.484 65 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 65 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 65 G C -0.537 174.359 174.900 -0.006 0.000 1.219 65 G CA 0.886 45.986 45.100 0.001 0.000 0.791 65 G HN 0.354 nan 8.290 nan 0.000 0.550 66 P HA -0.047 nan 4.420 nan 0.000 0.215 66 P C 2.451 179.764 177.300 0.023 0.000 1.157 66 P CA 2.003 65.109 63.100 0.009 0.000 0.859 66 P CB -0.542 31.163 31.700 0.009 0.000 0.786 67 V N -0.806 119.119 119.914 0.017 0.000 2.380 67 V HA -0.239 3.881 4.120 -0.001 0.000 0.251 67 V C 2.356 178.463 176.094 0.023 0.000 1.063 67 V CA 2.974 65.311 62.300 0.062 0.000 1.055 67 V CB -2.676 29.189 31.823 0.069 0.000 0.657 67 V HN 0.249 nan 8.190 nan 0.000 0.455 68 T N -2.288 112.203 114.554 -0.104 0.000 2.851 68 T HA -0.126 4.224 4.350 -0.001 0.000 0.262 68 T C 1.984 176.671 174.700 -0.022 0.000 1.043 68 T CA 1.412 63.322 62.100 -0.315 0.000 1.140 68 T CB -0.451 68.194 68.868 -0.373 0.000 0.872 68 T HN 0.598 nan 8.240 nan 0.000 0.446 69 Q N 1.073 120.882 119.800 0.014 0.000 2.016 69 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 69 Q C 2.533 178.602 176.000 0.115 0.000 0.978 69 Q CA 1.724 57.565 55.803 0.062 0.000 0.833 69 Q CB -0.206 28.542 28.738 0.017 0.000 0.895 69 Q HN 0.691 nan 8.270 nan 0.000 0.427 70 E N 0.160 120.420 120.200 0.100 0.000 2.118 70 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 70 E C 1.709 178.384 176.600 0.125 0.000 0.992 70 E CA 0.970 57.430 56.400 0.100 0.000 0.804 70 E CB -0.189 29.571 29.700 0.099 0.000 0.741 70 E HN 0.230 nan 8.360 nan 0.000 0.458 71 F N -0.585 119.373 119.950 0.015 0.000 2.234 71 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 71 F C 1.670 177.421 175.800 -0.082 0.000 1.087 71 F CA 1.241 59.228 58.000 -0.020 0.000 1.340 71 F CB -0.039 38.957 39.000 -0.008 0.000 1.031 71 F HN 0.027 nan 8.300 nan 0.000 0.500 72 W N 0.658 121.969 121.300 0.018 0.000 2.443 72 W HA -0.094 4.565 4.660 -0.002 0.000 0.296 72 W C 2.148 178.622 176.519 -0.076 0.000 1.202 72 W CA 1.441 58.760 57.345 -0.042 0.000 1.312 72 W CB -0.451 28.971 29.460 -0.063 0.000 1.120 72 W HN -0.079 nan 8.180 nan 0.000 0.536 73 D N -0.548 119.957 120.400 0.176 0.000 2.103 73 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 73 D C 1.822 178.120 176.300 -0.004 0.000 0.978 73 D CA 1.214 55.263 54.000 0.081 0.000 0.829 73 D CB -0.601 40.233 40.800 0.056 0.000 0.981 73 D HN -0.016 nan 8.370 nan 0.000 0.464 74 N N 0.131 118.801 118.700 -0.050 0.000 2.205 74 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 74 N C 1.587 176.996 175.510 -0.167 0.000 1.015 74 N CA 0.527 53.517 53.050 -0.101 0.000 0.862 74 N CB -0.096 38.324 38.487 -0.111 0.000 0.986 74 N HN 0.133 nan 8.380 nan 0.000 0.429 75 L N 1.725 122.802 121.223 -0.244 0.000 2.072 75 L HA -0.041 4.298 4.340 -0.001 0.000 0.205 75 L C 2.177 178.932 176.870 -0.193 0.000 1.079 75 L CA 1.353 56.011 54.840 -0.303 0.000 0.752 75 L CB -0.536 41.237 42.059 -0.477 0.000 0.906 75 L HN 0.126 nan 8.230 nan 0.000 0.436 76 E N -0.553 119.589 120.200 -0.097 0.000 2.077 76 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 76 E C 2.095 178.663 176.600 -0.053 0.000 0.989 76 E CA 1.144 57.523 56.400 -0.034 0.000 0.800 76 E CB -0.035 29.703 29.700 0.063 0.000 0.746 76 E HN 0.433 nan 8.360 nan 0.000 0.452 77 K N 0.700 121.067 120.400 -0.054 0.000 2.155 77 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 77 K C 2.016 178.569 176.600 -0.078 0.000 1.052 77 K CA 0.845 57.100 56.287 -0.053 0.000 0.948 77 K CB 0.069 32.545 32.500 -0.041 0.000 0.728 77 K HN 0.107 nan 8.250 nan 0.000 0.448 78 E N 0.034 120.169 120.200 -0.110 0.000 2.106 78 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 78 E C 2.055 178.569 176.600 -0.144 0.000 0.984 78 E CA 1.330 57.653 56.400 -0.129 0.000 0.806 78 E CB -0.032 29.569 29.700 -0.165 0.000 0.750 78 E HN 0.225 nan 8.360 nan 0.000 0.458 79 T N 0.542 114.996 114.554 -0.166 0.000 2.770 79 T HA -0.135 4.214 4.350 -0.001 0.000 0.263 79 T C 1.659 176.287 174.700 -0.121 0.000 1.039 79 T CA 1.197 63.190 62.100 -0.178 0.000 1.142 79 T CB -0.060 68.672 68.868 -0.225 0.000 0.868 79 T HN 0.115 nan 8.240 nan 0.000 0.435 80 E N -0.005 120.142 120.200 -0.089 0.000 2.204 80 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 80 E C 2.261 178.824 176.600 -0.062 0.000 0.990 80 E CA 0.805 57.167 56.400 -0.064 0.000 0.821 80 E CB -0.358 29.315 29.700 -0.045 0.000 0.750 80 E HN 0.647 nan 8.360 nan 0.000 0.477 81 G N 1.387 110.146 108.800 -0.069 0.000 2.434 81 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.214 81 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.214 81 G C 1.538 176.400 174.900 -0.065 0.000 1.202 81 G CA 0.131 45.195 45.100 -0.061 0.000 0.788 81 G HN 0.121 nan 8.290 nan 0.000 0.539 82 L N 0.101 121.275 121.223 -0.081 0.000 2.127 82 L HA -0.033 4.306 4.340 -0.001 0.000 0.211 82 L C 2.980 179.806 176.870 -0.073 0.000 1.089 82 L CA 0.898 55.690 54.840 -0.081 0.000 0.757 82 L CB -0.181 41.817 42.059 -0.102 0.000 0.899 82 L HN 0.222 nan 8.230 nan 0.000 0.434 83 R N -0.658 119.797 120.500 -0.075 0.000 2.105 83 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 83 R C 2.098 178.367 176.300 -0.051 0.000 1.135 83 R CA 1.600 57.661 56.100 -0.065 0.000 0.967 83 R CB 0.037 30.299 30.300 -0.063 0.000 0.861 83 R HN 0.524 nan 8.270 nan 0.000 0.442 84 Q N -0.623 119.150 119.800 -0.046 0.000 2.019 84 Q HA -0.133 4.207 4.340 -0.001 0.000 0.195 84 Q C 1.971 177.950 176.000 -0.035 0.000 0.981 84 Q CA 1.534 57.315 55.803 -0.037 0.000 0.832 84 Q CB 0.089 28.808 28.738 -0.033 0.000 0.902 84 Q HN 0.423 nan 8.270 nan 0.000 0.461 85 E N 0.272 120.451 120.200 -0.035 0.000 2.099 85 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 85 E C 0.763 177.342 176.600 -0.035 0.000 0.962 85 E CA 0.119 56.501 56.400 -0.031 0.000 0.826 85 E CB -0.181 29.503 29.700 -0.027 0.000 0.788 85 E HN 0.079 nan 8.360 nan 0.000 0.461 86 M N 1.921 121.497 119.600 -0.040 0.000 2.249 86 M HA 0.038 4.517 4.480 -0.001 0.000 0.340 86 M C -0.063 176.209 176.300 -0.047 0.000 1.166 86 M CA -0.010 55.264 55.300 -0.043 0.000 1.115 86 M CB 0.751 33.321 32.600 -0.050 0.000 1.606 86 M HN 0.145 nan 8.290 nan 0.000 0.448 87 S N 3.891 119.566 115.700 -0.043 0.000 2.589 87 S HA 0.093 4.563 4.470 -0.001 0.000 0.306 87 S C -0.773 173.794 174.600 -0.056 0.000 1.221 87 S CA -0.317 57.856 58.200 -0.045 0.000 1.159 87 S CB -0.401 62.776 63.200 -0.038 0.000 0.990 87 S HN 0.524 nan 8.310 nan 0.000 0.514 88 K N 3.625 123.989 120.400 -0.059 0.000 2.281 88 K HA 0.509 4.828 4.320 -0.001 0.000 0.242 88 K C -0.613 175.946 176.600 -0.068 0.000 0.971 88 K CA -1.046 55.200 56.287 -0.070 0.000 0.834 88 K CB 0.510 32.965 32.500 -0.074 0.000 1.181 88 K HN 0.277 nan 8.250 nan 0.000 0.435 89 D N 1.499 121.854 120.400 -0.076 0.000 2.425 89 D HA -0.025 4.614 4.640 -0.001 0.000 0.247 89 D C 0.608 176.864 176.300 -0.072 0.000 1.147 89 D CA -0.145 53.808 54.000 -0.079 0.000 0.879 89 D CB 0.885 41.632 40.800 -0.088 0.000 1.179 89 D HN 0.545 nan 8.370 nan 0.000 0.456 90 L N 4.883 126.064 121.223 -0.070 0.000 1.970 90 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 90 L C 1.993 178.830 176.870 -0.056 0.000 1.071 90 L CA 1.780 56.584 54.840 -0.059 0.000 0.751 90 L CB -0.444 41.582 42.059 -0.056 0.000 0.889 90 L HN 0.508 nan 8.230 nan 0.000 0.432 91 E N -0.434 119.728 120.200 -0.063 0.000 2.158 91 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 91 E C 1.711 178.280 176.600 -0.051 0.000 0.982 91 E CA 0.401 56.770 56.400 -0.053 0.000 0.823 91 E CB -0.016 29.650 29.700 -0.057 0.000 0.766 91 E HN 0.530 nan 8.360 nan 0.000 0.468 92 E N 1.036 121.197 120.200 -0.064 0.000 2.517 92 E HA -0.117 4.233 4.350 -0.001 0.000 0.207 92 E C 1.849 178.418 176.600 -0.051 0.000 1.144 92 E CA 0.028 56.391 56.400 -0.061 0.000 0.920 92 E CB -0.164 29.491 29.700 -0.075 0.000 0.867 92 E HN 0.130 nan 8.360 nan 0.000 0.580 93 V N 1.140 121.027 119.914 -0.045 0.000 2.231 93 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 93 V C 2.251 178.328 176.094 -0.028 0.000 1.054 93 V CA 2.089 64.365 62.300 -0.039 0.000 1.015 93 V CB -0.255 31.549 31.823 -0.032 0.000 0.638 93 V HN 0.288 nan 8.190 nan 0.000 0.444 94 K N -0.188 120.202 120.400 -0.016 0.000 2.116 94 K HA 0.031 4.351 4.320 -0.001 0.000 0.203 94 K C 2.285 178.887 176.600 0.004 0.000 1.052 94 K CA 1.201 57.486 56.287 -0.003 0.000 0.952 94 K CB -0.357 32.145 32.500 0.003 0.000 0.729 94 K HN 0.456 nan 8.250 nan 0.000 0.446 95 A N 2.092 124.911 122.820 -0.002 0.000 1.898 95 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 95 A C 1.912 179.503 177.584 0.011 0.000 1.181 95 A CA 1.512 53.553 52.037 0.006 0.000 0.620 95 A CB -0.292 18.704 19.000 -0.006 0.000 0.819 95 A HN 0.158 nan 8.150 nan 0.000 0.442 96 K N -0.163 120.230 120.400 -0.011 0.000 2.063 96 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 96 K C 1.853 178.462 176.600 0.014 0.000 1.048 96 K CA 1.728 58.005 56.287 -0.017 0.000 0.928 96 K CB -0.490 31.964 32.500 -0.076 0.000 0.713 96 K HN 0.523 nan 8.250 nan 0.000 0.442 97 V N -0.748 119.170 119.914 0.007 0.000 2.626 97 V HA -0.221 3.898 4.120 -0.001 0.000 0.252 97 V C 1.911 178.062 176.094 0.095 0.000 1.067 97 V CA 1.285 63.608 62.300 0.040 0.000 1.081 97 V CB -0.702 31.130 31.823 0.016 0.000 0.686 97 V HN 0.247 nan 8.190 nan 0.000 0.468 98 Q N 0.904 120.754 119.800 0.084 0.000 1.990 98 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 98 Q C 0.269 176.341 176.000 0.120 0.000 0.980 98 Q CA 2.130 57.989 55.803 0.093 0.000 0.832 98 Q CB -1.334 27.445 28.738 0.068 0.000 0.897 98 Q HN 0.568 nan 8.270 nan 0.000 0.427 99 P HA -0.162 nan 4.420 nan 0.000 0.216 99 P C 0.851 178.262 177.300 0.185 0.000 1.153 99 P CA 1.018 64.196 63.100 0.130 0.000 0.844 99 P CB -0.175 31.592 31.700 0.111 0.000 0.787 100 Y N -0.030 120.335 120.300 0.108 0.000 2.193 100 Y HA -0.200 4.350 4.550 -0.001 0.000 0.285 100 Y C 2.080 178.110 175.900 0.216 0.000 1.166 100 Y CA 1.369 59.568 58.100 0.165 0.000 1.181 100 Y CB -0.619 37.860 38.460 0.031 0.000 0.976 100 Y HN -0.192 nan 8.280 nan 0.000 0.520 101 L N -0.280 121.118 121.223 0.293 0.000 2.102 101 L HA -0.158 4.182 4.340 -0.001 0.000 0.202 101 L C 1.953 178.966 176.870 0.239 0.000 1.076 101 L CA 1.618 56.612 54.840 0.257 0.000 0.761 101 L CB -1.299 40.892 42.059 0.222 0.000 0.921 101 L HN 0.249 nan 8.230 nan 0.000 0.444 102 D N -0.024 120.483 120.400 0.178 0.000 2.178 102 D HA -0.181 4.459 4.640 -0.001 0.000 0.201 102 D C 1.572 177.939 176.300 0.113 0.000 0.980 102 D CA 1.107 55.190 54.000 0.138 0.000 0.842 102 D CB 0.273 41.133 40.800 0.099 0.000 0.948 102 D HN 0.377 nan 8.370 nan 0.000 0.472 103 D N -0.562 119.888 120.400 0.084 0.000 2.183 103 D HA -0.047 4.593 4.640 -0.001 0.000 0.205 103 D C 1.954 178.199 176.300 -0.091 0.000 0.962 103 D CA 0.373 54.352 54.000 -0.035 0.000 0.849 103 D CB -0.184 40.545 40.800 -0.118 0.000 0.978 103 D HN 0.208 nan 8.370 nan 0.000 0.488 104 F N 1.283 121.203 119.950 -0.051 0.000 2.234 104 F HA -0.036 4.490 4.527 -0.001 0.000 0.296 104 F C 2.697 178.676 175.800 0.298 0.000 1.089 104 F CA 0.793 58.794 58.000 0.001 0.000 1.343 104 F CB -0.031 38.823 39.000 -0.244 0.000 1.040 104 F HN -0.123 nan 8.300 nan 0.000 0.498 105 Q N 0.651 120.781 119.800 0.550 0.000 2.083 105 Q HA -0.205 4.135 4.340 -0.001 0.000 0.198 105 Q C 2.292 178.544 176.000 0.421 0.000 0.969 105 Q CA 1.427 57.645 55.803 0.691 0.000 0.838 105 Q CB -0.065 29.006 28.738 0.554 0.000 0.900 105 Q HN 0.326 nan 8.270 nan 0.000 0.436 106 K N 0.118 120.671 120.400 0.255 0.000 2.062 106 K HA -0.183 4.137 4.320 -0.001 0.000 0.205 106 K C 2.121 178.794 176.600 0.120 0.000 1.051 106 K CA 1.337 57.718 56.287 0.157 0.000 0.941 106 K CB 0.039 32.595 32.500 0.094 0.000 0.719 106 K HN -0.094 nan 8.250 nan 0.000 0.440 107 K N 0.339 120.775 120.400 0.060 0.000 2.025 107 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 107 K C 1.622 178.214 176.600 -0.013 0.000 1.049 107 K CA 1.762 58.012 56.287 -0.061 0.000 0.933 107 K CB -0.616 31.736 32.500 -0.246 0.000 0.714 107 K HN 0.276 nan 8.250 nan 0.000 0.438 108 W N 1.444 122.795 121.300 0.085 0.000 2.342 108 W HA -0.154 4.505 4.660 -0.001 0.000 0.297 108 W C 2.288 178.876 176.519 0.116 0.000 1.213 108 W CA 1.415 58.839 57.345 0.132 0.000 1.251 108 W CB -0.064 29.585 29.460 0.315 0.000 1.136 108 W HN 0.279 nan 8.180 nan 0.000 0.526 109 Q N -0.189 119.815 119.800 0.339 0.000 2.083 109 Q HA -0.191 4.148 4.340 -0.001 0.000 0.198 109 Q C 1.953 178.039 176.000 0.144 0.000 0.969 109 Q CA 1.385 57.315 55.803 0.212 0.000 0.838 109 Q CB -0.361 28.476 28.738 0.165 0.000 0.900 109 Q HN 0.401 nan 8.270 nan 0.000 0.436 110 E N 0.650 120.913 120.200 0.105 0.000 2.153 110 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 110 E C 1.913 178.549 176.600 0.060 0.000 0.988 110 E CA 1.342 57.778 56.400 0.059 0.000 0.811 110 E CB 0.081 29.791 29.700 0.017 0.000 0.746 110 E HN 0.486 nan 8.360 nan 0.000 0.466 111 E N 0.804 121.042 120.200 0.063 0.000 2.051 111 E HA -0.166 4.183 4.350 -0.001 0.000 0.189 111 E C 2.233 178.936 176.600 0.172 0.000 0.979 111 E CA 0.709 57.156 56.400 0.077 0.000 0.803 111 E CB -0.370 29.315 29.700 -0.026 0.000 0.761 111 E HN 0.133 nan 8.360 nan 0.000 0.451 112 M N 1.710 121.427 119.600 0.195 0.000 2.213 112 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 112 M C 1.480 177.882 176.300 0.171 0.000 1.062 112 M CA 1.783 57.206 55.300 0.204 0.000 1.105 112 M CB -0.446 32.270 32.600 0.194 0.000 1.385 112 M HN 0.095 nan 8.290 nan 0.000 0.417 113 E N 0.199 120.478 120.200 0.132 0.000 2.204 113 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 113 E C 1.964 178.616 176.600 0.086 0.000 0.989 113 E CA 1.080 57.538 56.400 0.097 0.000 0.824 113 E CB -0.070 29.676 29.700 0.077 0.000 0.756 113 E HN 0.428 nan 8.360 nan 0.000 0.477 114 L N -0.829 120.454 121.223 0.101 0.000 2.249 114 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 114 L C 2.019 178.936 176.870 0.078 0.000 1.090 114 L CA 1.007 55.895 54.840 0.080 0.000 0.802 114 L CB -0.266 41.841 42.059 0.079 0.000 0.947 114 L HN 0.090 nan 8.230 nan 0.000 0.453 115 Y N -0.158 120.150 120.300 0.013 0.000 2.263 115 Y HA -0.184 4.365 4.550 -0.001 0.000 0.292 115 Y C 2.828 178.674 175.900 -0.090 0.000 1.130 115 Y CA 1.263 59.344 58.100 -0.032 0.000 1.179 115 Y CB 0.142 38.618 38.460 0.027 0.000 0.998 115 Y HN -0.019 nan 8.280 nan 0.000 0.532 116 R N 0.031 120.606 120.500 0.125 0.000 2.062 116 R HA -0.128 4.211 4.340 -0.001 0.000 0.229 116 R C 2.271 178.574 176.300 0.006 0.000 1.128 116 R CA 1.881 58.028 56.100 0.078 0.000 0.960 116 R CB -0.229 30.143 30.300 0.120 0.000 0.855 116 R HN 0.386 nan 8.270 nan 0.000 0.432 117 Q N -0.094 119.710 119.800 0.007 0.000 2.046 117 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 117 Q C 1.880 177.848 176.000 -0.052 0.000 0.975 117 Q CA 1.515 57.315 55.803 -0.005 0.000 0.836 117 Q CB -0.017 28.729 28.738 0.014 0.000 0.896 117 Q HN 0.231 nan 8.270 nan 0.000 0.428 118 K N 0.122 120.464 120.400 -0.097 0.000 2.360 118 K HA -0.108 4.211 4.320 -0.001 0.000 0.201 118 K C 1.766 178.244 176.600 -0.204 0.000 1.046 118 K CA 0.871 57.092 56.287 -0.110 0.000 0.940 118 K CB 0.143 32.576 32.500 -0.111 0.000 0.748 118 K HN 0.061 nan 8.250 nan 0.000 0.465 119 V N 0.780 120.513 119.914 -0.303 0.000 3.052 119 V HA -0.098 4.021 4.120 -0.001 0.000 0.254 119 V C 1.717 177.716 176.094 -0.158 0.000 1.100 119 V CA 1.051 63.130 62.300 -0.370 0.000 1.112 119 V CB -0.194 31.246 31.823 -0.638 0.000 0.738 119 V HN 0.267 nan 8.190 nan 0.000 0.469 120 E N 1.162 121.333 120.200 -0.049 0.000 2.038 120 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 120 E C -0.206 176.376 176.600 -0.031 0.000 1.000 120 E CA 1.922 58.332 56.400 0.017 0.000 0.803 120 E CB -1.112 28.603 29.700 0.026 0.000 0.750 120 E HN 0.559 nan 8.360 nan 0.000 0.448 121 P HA -0.140 nan 4.420 nan 0.000 0.215 121 P C 1.747 178.934 177.300 -0.190 0.000 1.157 121 P CA 0.866 63.910 63.100 -0.094 0.000 0.859 121 P CB -0.057 31.610 31.700 -0.055 0.000 0.786 122 L N 0.006 121.013 121.223 -0.359 0.000 2.137 122 L HA -0.167 4.172 4.340 -0.001 0.000 0.213 122 L C 2.734 179.466 176.870 -0.230 0.000 1.085 122 L CA 1.876 56.436 54.840 -0.466 0.000 0.760 122 L CB -1.056 40.669 42.059 -0.556 0.000 0.893 122 L HN -0.174 nan 8.230 nan 0.000 0.434 123 R N -0.454 119.966 120.500 -0.134 0.000 2.055 123 R HA 0.039 4.378 4.340 -0.001 0.000 0.226 123 R C 2.219 178.480 176.300 -0.065 0.000 1.135 123 R CA 1.467 57.539 56.100 -0.047 0.000 0.959 123 R CB -0.807 29.535 30.300 0.071 0.000 0.854 123 R HN 0.380 nan 8.270 nan 0.000 0.431 124 A N 0.507 123.291 122.820 -0.060 0.000 2.024 124 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 124 A C 1.843 179.387 177.584 -0.068 0.000 1.164 124 A CA 1.778 53.782 52.037 -0.056 0.000 0.643 124 A CB -0.437 18.538 19.000 -0.041 0.000 0.806 124 A HN 0.554 nan 8.150 nan 0.000 0.451 125 E N -0.458 119.692 120.200 -0.084 0.000 2.122 125 E HA 0.006 4.356 4.350 -0.001 0.000 0.190 125 E C 1.908 178.459 176.600 -0.082 0.000 0.977 125 E CA 0.669 57.021 56.400 -0.080 0.000 0.820 125 E CB -0.166 29.482 29.700 -0.087 0.000 0.770 125 E HN 0.623 nan 8.360 nan 0.000 0.462 126 L N 0.851 122.022 121.223 -0.087 0.000 2.044 126 L HA -0.181 4.158 4.340 -0.001 0.000 0.205 126 L C 2.590 179.424 176.870 -0.060 0.000 1.075 126 L CA 1.247 56.054 54.840 -0.055 0.000 0.747 126 L CB -0.380 41.646 42.059 -0.055 0.000 0.903 126 L HN 0.112 nan 8.230 nan 0.000 0.435 127 Q N -0.083 119.649 119.800 -0.113 0.000 2.020 127 Q HA -0.182 4.158 4.340 -0.001 0.000 0.198 127 Q C 2.102 178.029 176.000 -0.121 0.000 0.974 127 Q CA 1.531 57.229 55.803 -0.175 0.000 0.829 127 Q CB 0.009 28.600 28.738 -0.244 0.000 0.894 127 Q HN 0.543 nan 8.270 nan 0.000 0.433 128 E N -0.097 120.048 120.200 -0.091 0.000 2.122 128 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 128 E C 2.030 178.599 176.600 -0.051 0.000 0.977 128 E CA 0.594 56.956 56.400 -0.062 0.000 0.820 128 E CB -0.114 29.555 29.700 -0.052 0.000 0.770 128 E HN 0.407 nan 8.360 nan 0.000 0.462 129 G N 1.478 110.241 108.800 -0.061 0.000 2.475 129 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 129 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 129 G C 1.619 176.476 174.900 -0.072 0.000 1.125 129 G CA 0.981 46.043 45.100 -0.063 0.000 0.755 129 G HN 0.340 nan 8.290 nan 0.000 0.565 130 A N 0.079 122.852 122.820 -0.079 0.000 1.943 130 A HA 0.254 4.574 4.320 -0.001 0.000 0.213 130 A C 2.264 179.836 177.584 -0.019 0.000 1.181 130 A CA 1.390 53.378 52.037 -0.081 0.000 0.653 130 A CB -0.240 18.705 19.000 -0.092 0.000 0.833 130 A HN 0.329 nan 8.150 nan 0.000 0.451 131 R N -0.522 119.985 120.500 0.011 0.000 2.090 131 R HA -0.080 4.259 4.340 -0.001 0.000 0.228 131 R C 2.326 178.700 176.300 0.123 0.000 1.110 131 R CA 1.538 57.701 56.100 0.105 0.000 0.973 131 R CB -0.245 30.079 30.300 0.040 0.000 0.869 131 R HN 0.668 nan 8.270 nan 0.000 0.440 132 Q N 0.370 120.195 119.800 0.041 0.000 2.016 132 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 132 Q C 1.625 177.647 176.000 0.038 0.000 0.978 132 Q CA 1.776 57.598 55.803 0.031 0.000 0.833 132 Q CB 0.181 28.919 28.738 -0.000 0.000 0.895 132 Q HN 0.263 nan 8.270 nan 0.000 0.427 133 K N 0.255 120.662 120.400 0.012 0.000 2.031 133 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 133 K C 2.188 178.785 176.600 -0.005 0.000 1.049 133 K CA 0.984 57.270 56.287 -0.003 0.000 0.939 133 K CB -0.254 32.231 32.500 -0.025 0.000 0.717 133 K HN 0.219 nan 8.250 nan 0.000 0.438 134 L N 0.878 122.088 121.223 -0.021 0.000 2.079 134 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 134 L C 2.365 179.158 176.870 -0.129 0.000 1.081 134 L CA 1.492 56.283 54.840 -0.082 0.000 0.752 134 L CB -0.147 41.844 42.059 -0.113 0.000 0.896 134 L HN 0.354 nan 8.230 nan 0.000 0.433 135 H N -0.595 118.466 119.070 -0.015 0.000 2.344 135 H HA -0.039 4.517 4.556 -0.001 0.000 0.307 135 H C 2.110 177.433 175.328 -0.008 0.000 1.057 135 H CA 1.502 57.545 56.048 -0.008 0.000 1.373 135 H CB 0.198 29.956 29.762 -0.007 0.000 1.421 135 H HN 0.482 nan 8.280 nan 0.000 0.532 136 E N 1.335 121.606 120.200 0.118 0.000 2.042 136 E HA -0.067 4.283 4.350 -0.001 0.000 0.189 136 E C 2.313 178.930 176.600 0.028 0.000 0.974 136 E CA 0.392 56.828 56.400 0.059 0.000 0.806 136 E CB -0.743 28.982 29.700 0.041 0.000 0.769 136 E HN 0.319 nan 8.360 nan 0.000 0.451 137 L N 0.541 121.774 121.223 0.016 0.000 2.450 137 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 137 L C 2.276 179.143 176.870 -0.004 0.000 1.149 137 L CA 0.752 55.593 54.840 0.002 0.000 0.816 137 L CB -0.254 41.802 42.059 -0.005 0.000 0.932 137 L HN 0.073 nan 8.230 nan 0.000 0.449 138 Q N -0.223 119.573 119.800 -0.007 0.000 2.360 138 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 138 Q C 1.459 177.453 176.000 -0.009 0.000 0.915 138 Q CA 0.323 56.116 55.803 -0.017 0.000 0.943 138 Q CB 0.185 28.899 28.738 -0.040 0.000 1.064 138 Q HN 0.506 nan 8.270 nan 0.000 0.511 139 E N 0.295 120.496 120.200 0.001 0.000 2.598 139 E HA -0.385 3.964 4.350 -0.001 0.000 0.250 139 E C 1.375 177.976 176.600 0.003 0.000 1.037 139 E CA 2.432 58.836 56.400 0.006 0.000 1.274 139 E CB -0.552 29.151 29.700 0.006 0.000 1.177 139 E HN 0.165 nan 8.360 nan 0.000 0.490 140 K N -0.373 120.026 120.400 -0.000 0.000 2.403 140 K HA 0.389 4.709 4.320 -0.001 0.000 0.199 140 K C 1.137 177.736 176.600 -0.003 0.000 1.199 140 K CA 0.365 56.651 56.287 -0.000 0.000 0.924 140 K CB 0.242 32.742 32.500 0.001 0.000 1.137 140 K HN 0.214 nan 8.250 nan 0.000 0.510 141 L N -0.190 121.030 121.223 -0.005 0.000 2.341 141 L HA 0.013 4.352 4.340 -0.001 0.000 0.185 141 L C 0.917 177.782 176.870 -0.007 0.000 1.091 141 L CA 0.403 55.239 54.840 -0.006 0.000 0.899 141 L CB 0.104 42.160 42.059 -0.006 0.000 1.357 141 L HN 0.157 nan 8.230 nan 0.000 0.535 142 S N -2.360 113.335 115.700 -0.007 0.000 4.238 142 S HA 0.230 4.700 4.470 -0.001 0.000 0.167 142 S C -2.231 172.364 174.600 -0.009 0.000 0.921 142 S CA -0.221 57.975 58.200 -0.008 0.000 1.128 142 S CB -0.763 62.434 63.200 -0.005 0.000 1.636 142 S HN 0.447 nan 8.310 nan 0.000 0.753 143 P HA 0.014 nan 4.420 nan 0.000 0.260 143 P C -0.805 176.490 177.300 -0.008 0.000 1.147 143 P CA 0.572 63.669 63.100 -0.005 0.000 0.758 143 P CB -0.210 31.488 31.700 -0.004 0.000 0.744 144 L N 0.667 121.885 121.223 -0.008 0.000 2.334 144 L HA 0.603 4.942 4.340 -0.001 0.000 0.286 144 L C 0.828 177.693 176.870 -0.007 0.000 1.108 144 L CA -0.173 54.662 54.840 -0.010 0.000 0.875 144 L CB 0.398 42.452 42.059 -0.009 0.000 1.246 144 L HN 0.464 nan 8.230 nan 0.000 0.439 145 G N 2.129 110.924 108.800 -0.009 0.000 4.110 145 G HA2 0.296 4.255 3.960 -0.001 0.000 0.292 145 G HA3 0.296 4.255 3.960 -0.001 0.000 0.292 145 G C 0.265 175.159 174.900 -0.011 0.000 1.020 145 G CA -0.088 45.007 45.100 -0.008 0.000 0.808 145 G HN 0.688 nan 8.290 nan 0.000 0.474 146 E N 0.086 120.277 120.200 -0.015 0.000 3.419 146 E HA 0.185 4.534 4.350 -0.001 0.000 0.273 146 E C 1.374 177.959 176.600 -0.026 0.000 0.962 146 E CA -0.330 56.058 56.400 -0.021 0.000 1.015 146 E CB 0.578 30.264 29.700 -0.023 0.000 2.979 146 E HN 0.134 nan 8.360 nan 0.000 0.568 147 E N 0.829 121.010 120.200 -0.032 0.000 2.170 147 E HA -0.373 3.977 4.350 -0.001 0.000 0.229 147 E C 2.040 178.623 176.600 -0.029 0.000 1.074 147 E CA 2.890 59.267 56.400 -0.038 0.000 0.930 147 E CB -0.463 29.212 29.700 -0.041 0.000 0.806 147 E HN 0.255 nan 8.360 nan 0.000 0.478 148 M N 0.542 120.134 119.600 -0.014 0.000 2.065 148 M HA -0.114 4.365 4.480 -0.001 0.000 0.259 148 M C 2.064 178.363 176.300 -0.002 0.000 1.071 148 M CA 1.778 57.079 55.300 0.001 0.000 1.109 148 M CB -0.694 31.912 32.600 0.010 0.000 1.313 148 M HN -0.102 nan 8.290 nan 0.000 0.408 149 R N 0.520 121.016 120.500 -0.006 0.000 2.103 149 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 149 R C 2.261 178.547 176.300 -0.023 0.000 1.142 149 R CA 1.831 57.927 56.100 -0.007 0.000 0.960 149 R CB -1.065 29.231 30.300 -0.007 0.000 0.858 149 R HN 0.629 nan 8.270 nan 0.000 0.439 150 D N 0.423 120.801 120.400 -0.036 0.000 2.149 150 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 150 D C 1.869 178.110 176.300 -0.098 0.000 0.990 150 D CA 1.154 55.118 54.000 -0.059 0.000 0.839 150 D CB 0.180 40.946 40.800 -0.057 0.000 0.948 150 D HN 0.203 nan 8.370 nan 0.000 0.460 151 R N 0.103 120.546 120.500 -0.094 0.000 2.062 151 R HA 0.034 4.373 4.340 -0.001 0.000 0.226 151 R C 2.410 178.648 176.300 -0.104 0.000 1.125 151 R CA 0.869 56.870 56.100 -0.164 0.000 0.966 151 R CB -0.202 30.063 30.300 -0.058 0.000 0.861 151 R HN 0.061 nan 8.270 nan 0.000 0.433 152 A N 2.316 125.140 122.820 0.007 0.000 1.841 152 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 152 A C 2.094 179.698 177.584 0.032 0.000 1.199 152 A CA 1.800 53.874 52.037 0.061 0.000 0.621 152 A CB -0.611 18.421 19.000 0.053 0.000 0.835 152 A HN 0.398 nan 8.150 nan 0.000 0.445 153 R N -0.405 120.095 120.500 -0.001 0.000 2.237 153 R HA 0.167 4.506 4.340 -0.001 0.000 0.219 153 R C 1.931 178.209 176.300 -0.036 0.000 1.080 153 R CA 1.202 57.298 56.100 -0.007 0.000 0.995 153 R CB -0.468 29.826 30.300 -0.010 0.000 0.875 153 R HN 0.357 nan 8.270 nan 0.000 0.462 154 A N 1.535 124.302 122.820 -0.089 0.000 1.872 154 A HA -0.104 4.215 4.320 -0.001 0.000 0.214 154 A C 1.717 179.195 177.584 -0.176 0.000 1.187 154 A CA 1.042 52.979 52.037 -0.167 0.000 0.614 154 A CB -0.604 18.230 19.000 -0.277 0.000 0.826 154 A HN 0.361 nan 8.150 nan 0.000 0.442 155 H N -1.202 117.833 119.070 -0.058 0.000 2.333 155 H HA -0.051 4.505 4.556 -0.001 0.000 0.302 155 H C 2.397 177.643 175.328 -0.136 0.000 1.075 155 H CA 1.572 57.555 56.048 -0.108 0.000 1.348 155 H CB -0.805 28.907 29.762 -0.083 0.000 1.393 155 H HN 0.267 nan 8.280 nan 0.000 0.509 156 V N 1.536 121.488 119.914 0.063 0.000 2.287 156 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 156 V C 1.838 177.931 176.094 -0.001 0.000 1.053 156 V CA 2.150 64.469 62.300 0.031 0.000 1.027 156 V CB -0.253 31.612 31.823 0.070 0.000 0.646 156 V HN 0.314 nan 8.190 nan 0.000 0.447 157 D N -0.107 120.290 120.400 -0.004 0.000 2.144 157 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 157 D C 2.124 178.422 176.300 -0.003 0.000 0.984 157 D CA 1.641 55.638 54.000 -0.005 0.000 0.834 157 D CB -0.113 40.680 40.800 -0.011 0.000 0.955 157 D HN 0.570 nan 8.370 nan 0.000 0.465 158 A N 0.477 123.287 122.820 -0.017 0.000 1.874 158 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 158 A C 2.389 179.965 177.584 -0.014 0.000 1.189 158 A CA 0.583 52.623 52.037 0.005 0.000 0.615 158 A CB -0.698 18.279 19.000 -0.039 0.000 0.830 158 A HN 0.151 nan 8.150 nan 0.000 0.443 159 L N -0.165 120.981 121.223 -0.127 0.000 2.093 159 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 159 L C 2.817 179.630 176.870 -0.094 0.000 1.085 159 L CA 1.801 56.505 54.840 -0.227 0.000 0.755 159 L CB -0.353 41.332 42.059 -0.623 0.000 0.904 159 L HN 0.589 nan 8.230 nan 0.000 0.435 160 R N -1.176 119.301 120.500 -0.039 0.000 2.127 160 R HA -0.021 4.318 4.340 -0.001 0.000 0.217 160 R C 1.910 178.213 176.300 0.005 0.000 1.074 160 R CA 1.368 57.475 56.100 0.012 0.000 0.991 160 R CB -0.880 29.443 30.300 0.038 0.000 0.895 160 R HN 0.093 nan 8.270 nan 0.000 0.450 161 T N 0.668 115.227 114.554 0.009 0.000 2.668 161 T HA -0.100 4.250 4.350 -0.001 0.000 0.262 161 T C 1.640 176.323 174.700 -0.029 0.000 1.045 161 T CA 1.290 63.379 62.100 -0.019 0.000 1.152 161 T CB -0.534 68.316 68.868 -0.030 0.000 0.864 161 T HN 0.346 nan 8.240 nan 0.000 0.419 162 H N 0.853 119.908 119.070 -0.025 0.000 2.457 162 H HA -0.010 4.545 4.556 -0.001 0.000 0.297 162 H C 2.209 177.548 175.328 0.019 0.000 1.092 162 H CA 0.803 56.860 56.048 0.016 0.000 1.309 162 H CB -0.253 29.527 29.762 0.031 0.000 1.382 162 H HN 0.093 nan 8.280 nan 0.000 0.535 163 L N 1.098 122.342 121.223 0.034 0.000 2.265 163 L HA -0.074 4.266 4.340 -0.001 0.000 0.215 163 L C 2.293 178.932 176.870 -0.385 0.000 1.117 163 L CA 1.450 56.133 54.840 -0.261 0.000 0.782 163 L CB -1.285 40.708 42.059 -0.111 0.000 0.914 163 L HN 0.121 nan 8.230 nan 0.000 0.441 164 A N 1.063 123.771 122.820 -0.187 0.000 1.835 164 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 164 A C 0.027 177.515 177.584 -0.160 0.000 1.199 164 A CA 1.581 53.527 52.037 -0.152 0.000 0.615 164 A CB -1.982 16.962 19.000 -0.094 0.000 0.838 164 A HN 0.395 nan 8.150 nan 0.000 0.444 165 P HA -0.221 nan 4.420 nan 0.000 0.213 165 P C 1.566 178.864 177.300 -0.004 0.000 1.170 165 P CA 1.943 65.017 63.100 -0.043 0.000 0.902 165 P CB -0.459 31.240 31.700 -0.002 0.000 0.789 166 Y N -1.555 118.722 120.300 -0.038 0.000 2.439 166 Y HA 0.087 4.636 4.550 -0.001 0.000 0.292 166 Y C 2.419 178.358 175.900 0.065 0.000 1.130 166 Y CA 1.062 59.141 58.100 -0.036 0.000 1.254 166 Y CB -1.470 36.853 38.460 -0.228 0.000 1.000 166 Y HN -0.123 nan 8.280 nan 0.000 0.554 167 S N 0.707 116.238 115.700 -0.281 0.000 2.357 167 S HA -0.202 4.267 4.470 -0.001 0.000 0.221 167 S C 1.955 176.553 174.600 -0.003 0.000 1.031 167 S CA 1.463 59.596 58.200 -0.111 0.000 0.982 167 S CB -0.697 62.377 63.200 -0.210 0.000 0.853 167 S HN 0.814 nan 8.310 nan 0.000 0.458 168 D N 0.095 120.474 120.400 -0.036 0.000 2.194 168 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 168 D C 1.839 178.130 176.300 -0.015 0.000 0.964 168 D CA 0.897 54.885 54.000 -0.021 0.000 0.846 168 D CB -0.557 40.222 40.800 -0.034 0.000 0.962 168 D HN 0.591 nan 8.370 nan 0.000 0.490 169 E N 1.020 121.219 120.200 -0.000 0.000 2.017 169 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 169 E C 2.642 179.221 176.600 -0.036 0.000 0.997 169 E CA 1.395 57.790 56.400 -0.009 0.000 0.804 169 E CB -0.262 29.451 29.700 0.022 0.000 0.757 169 E HN 0.462 nan 8.360 nan 0.000 0.448 170 L N -0.404 120.821 121.223 0.004 0.000 2.261 170 L HA -0.114 4.225 4.340 -0.001 0.000 0.216 170 L C 2.602 179.357 176.870 -0.192 0.000 1.114 170 L CA 1.479 56.263 54.840 -0.094 0.000 0.777 170 L CB -0.547 41.509 42.059 -0.005 0.000 0.910 170 L HN 0.048 nan 8.230 nan 0.000 0.440 171 R N 0.229 120.671 120.500 -0.097 0.000 2.062 171 R HA -0.138 4.201 4.340 -0.001 0.000 0.231 171 R C 2.309 178.538 176.300 -0.117 0.000 1.136 171 R CA 1.910 57.952 56.100 -0.098 0.000 0.948 171 R CB -0.205 30.080 30.300 -0.026 0.000 0.845 171 R HN 0.556 nan 8.270 nan 0.000 0.430 172 Q N -0.258 119.485 119.800 -0.096 0.000 2.020 172 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 172 Q C 2.297 178.219 176.000 -0.130 0.000 0.974 172 Q CA 1.430 57.178 55.803 -0.092 0.000 0.829 172 Q CB -0.059 28.639 28.738 -0.067 0.000 0.894 172 Q HN 0.248 nan 8.270 nan 0.000 0.433 173 R N 0.171 120.576 120.500 -0.159 0.000 2.120 173 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 173 R C 2.032 178.158 176.300 -0.289 0.000 1.123 173 R CA 0.816 56.793 56.100 -0.206 0.000 0.975 173 R CB -0.147 30.026 30.300 -0.210 0.000 0.866 173 R HN 0.123 nan 8.270 nan 0.000 0.446 174 L N -0.346 120.676 121.223 -0.335 0.000 2.083 174 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 174 L C 2.250 178.951 176.870 -0.282 0.000 1.083 174 L CA 1.954 56.540 54.840 -0.422 0.000 0.752 174 L CB -0.535 41.213 42.059 -0.519 0.000 0.899 174 L HN 0.194 nan 8.230 nan 0.000 0.433 175 A N -1.182 121.526 122.820 -0.187 0.000 1.878 175 A HA 0.072 4.392 4.320 -0.001 0.000 0.213 175 A C 2.449 179.975 177.584 -0.097 0.000 1.192 175 A CA 1.088 53.063 52.037 -0.102 0.000 0.619 175 A CB -0.845 18.119 19.000 -0.059 0.000 0.837 175 A HN 0.324 nan 8.150 nan 0.000 0.446 176 A N -0.213 122.536 122.820 -0.117 0.000 1.978 176 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 176 A C 2.208 179.709 177.584 -0.138 0.000 1.170 176 A CA 1.949 53.922 52.037 -0.107 0.000 0.636 176 A CB -0.396 18.540 19.000 -0.107 0.000 0.810 176 A HN 0.512 nan 8.150 nan 0.000 0.448 177 R N -0.759 119.613 120.500 -0.213 0.000 2.100 177 R HA 0.175 4.514 4.340 -0.001 0.000 0.220 177 R C 1.944 178.088 176.300 -0.261 0.000 1.091 177 R CA 0.823 56.745 56.100 -0.295 0.000 0.986 177 R CB -0.278 29.749 30.300 -0.455 0.000 0.888 177 R HN 0.504 nan 8.270 nan 0.000 0.444 178 L N -0.009 121.108 121.223 -0.176 0.000 2.044 178 L HA -0.071 4.268 4.340 -0.001 0.000 0.205 178 L C 2.492 179.366 176.870 0.006 0.000 1.075 178 L CA 1.493 56.316 54.840 -0.028 0.000 0.747 178 L CB -0.436 41.645 42.059 0.035 0.000 0.903 178 L HN 0.342 nan 8.230 nan 0.000 0.435 179 E N 0.296 120.498 120.200 0.003 0.000 2.028 179 E HA -0.206 4.143 4.350 -0.001 0.000 0.190 179 E C 2.211 178.817 176.600 0.009 0.000 0.984 179 E CA 1.108 57.528 56.400 0.033 0.000 0.800 179 E CB 0.000 29.735 29.700 0.057 0.000 0.758 179 E HN 0.413 nan 8.360 nan 0.000 0.448 180 A N 1.506 124.314 122.820 -0.020 0.000 1.972 180 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 180 A C 2.126 179.703 177.584 -0.012 0.000 1.169 180 A CA 0.848 52.870 52.037 -0.024 0.000 0.635 180 A CB -0.459 18.514 19.000 -0.046 0.000 0.810 180 A HN 0.379 nan 8.150 nan 0.000 0.446 181 L N -0.773 120.437 121.223 -0.021 0.000 2.068 181 L HA -0.051 4.288 4.340 -0.001 0.000 0.204 181 L C 2.099 179.018 176.870 0.083 0.000 1.076 181 L CA 1.843 56.693 54.840 0.016 0.000 0.753 181 L CB -0.782 41.259 42.059 -0.031 0.000 0.910 181 L HN 0.277 nan 8.230 nan 0.000 0.439 182 K N 0.278 120.721 120.400 0.071 0.000 2.001 182 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 182 K C 1.876 178.490 176.600 0.022 0.000 1.048 182 K CA 1.358 57.676 56.287 0.051 0.000 0.932 182 K CB -0.179 32.293 32.500 -0.047 0.000 0.715 182 K HN 0.456 nan 8.250 nan 0.000 0.437 183 E N 0.764 120.975 120.200 0.018 0.000 2.058 183 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 183 E C 1.871 178.494 176.600 0.037 0.000 0.997 183 E CA 0.932 57.349 56.400 0.028 0.000 0.801 183 E CB -0.084 29.637 29.700 0.035 0.000 0.746 183 E HN 0.264 nan 8.360 nan 0.000 0.450 184 N N 0.176 118.903 118.700 0.044 0.000 2.270 184 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 184 N C 1.851 177.394 175.510 0.055 0.000 1.016 184 N CA 1.099 54.183 53.050 0.057 0.000 0.870 184 N CB -0.239 38.286 38.487 0.064 0.000 0.979 184 N HN 0.193 nan 8.380 nan 0.000 0.431 185 G N 0.224 109.063 108.800 0.065 0.000 2.394 185 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.214 185 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.214 185 G C 1.533 176.451 174.900 0.030 0.000 1.176 185 G CA 0.983 46.127 45.100 0.073 0.000 0.786 185 G HN 0.397 nan 8.290 nan 0.000 0.533 186 G N 0.873 109.682 108.800 0.015 0.000 2.396 186 G HA2 0.164 4.124 3.960 -0.001 0.000 0.214 186 G HA3 0.164 4.124 3.960 -0.001 0.000 0.214 186 G C 2.058 176.954 174.900 -0.007 0.000 1.166 186 G CA 1.321 46.414 45.100 -0.013 0.000 0.793 186 G HN 0.605 nan 8.290 nan 0.000 0.533 187 A N 0.952 123.778 122.820 0.010 0.000 1.986 187 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 187 A C 2.431 180.023 177.584 0.013 0.000 1.171 187 A CA 1.821 53.870 52.037 0.019 0.000 0.640 187 A CB -0.350 18.672 19.000 0.036 0.000 0.811 187 A HN 0.396 nan 8.150 nan 0.000 0.451 188 R N -0.688 119.815 120.500 0.004 0.000 2.075 188 R HA -0.005 4.334 4.340 -0.001 0.000 0.226 188 R C 1.774 178.036 176.300 -0.063 0.000 1.114 188 R CA 1.349 57.438 56.100 -0.018 0.000 0.972 188 R CB -0.530 29.761 30.300 -0.015 0.000 0.869 188 R HN 0.632 nan 8.270 nan 0.000 0.437 189 L N -1.740 119.446 121.223 -0.061 0.000 2.675 189 L HA 0.324 4.664 4.340 -0.001 0.000 0.239 189 L C 1.684 178.505 176.870 -0.080 0.000 1.151 189 L CA 0.704 55.494 54.840 -0.084 0.000 0.905 189 L CB -0.101 41.914 42.059 -0.074 0.000 1.057 189 L HN -0.068 nan 8.230 nan 0.000 0.435 190 A N 0.613 123.399 122.820 -0.057 0.000 1.878 190 A HA 0.032 4.352 4.320 -0.001 0.000 0.213 190 A C 2.233 179.783 177.584 -0.057 0.000 1.192 190 A CA 1.281 53.291 52.037 -0.044 0.000 0.619 190 A CB -0.070 18.922 19.000 -0.014 0.000 0.837 190 A HN 0.619 nan 8.150 nan 0.000 0.446 191 E N -3.930 116.240 120.200 -0.050 0.000 3.441 191 E HA 0.185 4.534 4.350 -0.001 0.000 0.195 191 E C 0.943 177.452 176.600 -0.153 0.000 1.172 191 E CA 0.445 56.809 56.400 -0.060 0.000 1.457 191 E CB -0.029 29.702 29.700 0.052 0.000 1.388 191 E HN 0.499 nan 8.360 nan 0.000 0.551 192 Y N -1.104 119.171 120.300 -0.041 0.000 3.260 192 Y HA 0.275 4.825 4.550 -0.001 0.000 0.202 192 Y C 1.838 177.592 175.900 -0.243 0.000 0.962 192 Y CA 0.197 58.247 58.100 -0.084 0.000 1.582 192 Y CB 1.081 39.559 38.460 0.030 0.000 1.478 192 Y HN 0.092 nan 8.280 nan 0.000 0.384 193 H N -1.613 117.565 119.070 0.180 0.000 3.794 193 H HA 0.336 4.891 4.556 -0.001 0.000 0.258 193 H C 1.784 177.139 175.328 0.045 0.000 1.120 193 H CA 0.796 56.897 56.048 0.088 0.000 1.166 193 H CB 0.966 30.771 29.762 0.072 0.000 1.517 193 H HN 0.302 nan 8.280 nan 0.000 0.615 194 A N 1.860 124.771 122.820 0.151 0.000 2.766 194 A HA -0.415 3.905 4.320 -0.001 0.000 0.298 194 A C 1.947 179.571 177.584 0.066 0.000 1.185 194 A CA 2.380 54.475 52.037 0.096 0.000 1.171 194 A CB -1.268 17.773 19.000 0.067 0.000 0.683 194 A HN 0.587 nan 8.150 nan 0.000 0.422 195 K N -0.034 120.387 120.400 0.035 0.000 2.280 195 K HA 0.255 4.574 4.320 -0.001 0.000 0.202 195 K C 2.045 178.651 176.600 0.011 0.000 1.047 195 K CA 1.254 57.538 56.287 -0.005 0.000 0.942 195 K CB -0.611 31.791 32.500 -0.162 0.000 0.739 195 K HN 0.715 nan 8.250 nan 0.000 0.457 196 A N 1.348 124.196 122.820 0.045 0.000 1.940 196 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 196 A C 2.159 179.815 177.584 0.120 0.000 1.190 196 A CA 2.546 54.649 52.037 0.110 0.000 0.647 196 A CB -1.223 17.841 19.000 0.107 0.000 0.821 196 A HN 0.422 nan 8.150 nan 0.000 0.457 197 T N -1.617 112.992 114.554 0.092 0.000 2.976 197 T HA 0.021 4.370 4.350 -0.001 0.000 0.257 197 T C 1.820 176.572 174.700 0.087 0.000 1.051 197 T CA 1.120 63.271 62.100 0.085 0.000 1.141 197 T CB -0.051 68.856 68.868 0.065 0.000 0.881 197 T HN 0.673 nan 8.240 nan 0.000 0.461 198 E N 0.240 120.490 120.200 0.084 0.000 2.158 198 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 198 E C 2.101 178.751 176.600 0.082 0.000 0.982 198 E CA 0.461 56.906 56.400 0.075 0.000 0.823 198 E CB 0.012 29.751 29.700 0.065 0.000 0.766 198 E HN 0.495 nan 8.360 nan 0.000 0.468 199 H N 0.037 119.110 119.070 0.006 0.000 2.395 199 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 199 H C 2.198 177.577 175.328 0.084 0.000 1.070 199 H CA 1.248 57.296 56.048 -0.001 0.000 1.356 199 H CB 0.229 29.907 29.762 -0.141 0.000 1.401 199 H HN 0.237 nan 8.280 nan 0.000 0.524 200 L N 0.667 122.037 121.223 0.244 0.000 1.994 200 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 200 L C 2.407 179.364 176.870 0.146 0.000 1.071 200 L CA 1.800 56.783 54.840 0.238 0.000 0.745 200 L CB -0.962 41.221 42.059 0.207 0.000 0.892 200 L HN 0.032 nan 8.230 nan 0.000 0.431 201 S N -0.985 114.767 115.700 0.088 0.000 2.400 201 S HA -0.181 4.289 4.470 -0.001 0.000 0.232 201 S C 1.740 176.362 174.600 0.037 0.000 1.025 201 S CA 1.605 59.837 58.200 0.052 0.000 0.993 201 S CB -0.613 62.609 63.200 0.037 0.000 0.808 201 S HN 0.641 nan 8.310 nan 0.000 0.478 202 T N 2.754 117.313 114.554 0.009 0.000 2.732 202 T HA 0.110 4.460 4.350 -0.001 0.000 0.261 202 T C 1.794 176.485 174.700 -0.015 0.000 1.040 202 T CA 0.859 62.941 62.100 -0.030 0.000 1.145 202 T CB -0.385 68.418 68.868 -0.109 0.000 0.866 202 T HN 0.253 nan 8.240 nan 0.000 0.427 203 L N 1.652 122.869 121.223 -0.009 0.000 2.046 203 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 203 L C 2.981 179.960 176.870 0.181 0.000 1.077 203 L CA 1.530 56.404 54.840 0.057 0.000 0.747 203 L CB -0.836 41.280 42.059 0.095 0.000 0.896 203 L HN 0.392 nan 8.230 nan 0.000 0.432 204 S N -0.802 115.059 115.700 0.267 0.000 2.383 204 S HA -0.234 4.236 4.470 -0.001 0.000 0.227 204 S C 1.829 176.483 174.600 0.089 0.000 1.026 204 S CA 1.209 59.566 58.200 0.262 0.000 0.981 204 S CB -0.305 62.951 63.200 0.092 0.000 0.818 204 S HN 0.448 nan 8.310 nan 0.000 0.472 205 E N 1.458 121.691 120.200 0.054 0.000 2.051 205 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 205 E C 2.016 178.630 176.600 0.023 0.000 0.991 205 E CA 1.127 57.539 56.400 0.021 0.000 0.799 205 E CB -0.062 29.647 29.700 0.015 0.000 0.748 205 E HN 0.579 nan 8.360 nan 0.000 0.449 206 K N -0.250 120.174 120.400 0.039 0.000 2.217 206 K HA -0.034 4.285 4.320 -0.001 0.000 0.202 206 K C 2.005 178.648 176.600 0.071 0.000 1.051 206 K CA 0.726 57.040 56.287 0.045 0.000 0.952 206 K CB 0.057 32.581 32.500 0.040 0.000 0.736 206 K HN 0.093 nan 8.250 nan 0.000 0.453 207 A N 2.610 125.478 122.820 0.081 0.000 1.969 207 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 207 A C 2.004 179.545 177.584 -0.072 0.000 1.169 207 A CA 1.538 53.611 52.037 0.061 0.000 0.635 207 A CB -0.312 18.666 19.000 -0.038 0.000 0.810 207 A HN 0.376 nan 8.150 nan 0.000 0.445 208 K N -0.305 120.049 120.400 -0.076 0.000 2.001 208 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 208 K C -0.794 175.799 176.600 -0.011 0.000 1.048 208 K CA 1.432 57.671 56.287 -0.079 0.000 0.932 208 K CB -1.468 30.989 32.500 -0.072 0.000 0.715 208 K HN 0.394 nan 8.250 nan 0.000 0.437 209 P HA -0.051 nan 4.420 nan 0.000 0.217 209 P C 1.505 178.834 177.300 0.049 0.000 1.154 209 P CA 1.818 64.933 63.100 0.025 0.000 0.841 209 P CB -0.008 31.702 31.700 0.018 0.000 0.788 210 A N 0.591 123.453 122.820 0.071 0.000 1.883 210 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 210 A C 2.458 180.105 177.584 0.104 0.000 1.186 210 A CA 1.402 53.488 52.037 0.082 0.000 0.624 210 A CB -1.619 17.439 19.000 0.096 0.000 0.822 210 A HN 0.118 nan 8.150 nan 0.000 0.444 211 L N -0.230 121.098 121.223 0.174 0.000 2.156 211 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 211 L C 2.794 179.740 176.870 0.126 0.000 1.095 211 L CA 1.892 56.851 54.840 0.199 0.000 0.770 211 L CB -0.573 41.760 42.059 0.456 0.000 0.914 211 L HN 0.775 nan 8.230 nan 0.000 0.439 212 E N -0.946 119.310 120.200 0.094 0.000 2.076 212 E HA -0.202 4.147 4.350 -0.001 0.000 0.190 212 E C 1.160 177.785 176.600 0.042 0.000 0.979 212 E CA 0.798 57.234 56.400 0.059 0.000 0.807 212 E CB -0.311 29.413 29.700 0.039 0.000 0.761 212 E HN 0.351 nan 8.360 nan 0.000 0.454 213 D N 0.893 121.315 120.400 0.037 0.000 2.354 213 D HA -0.090 4.549 4.640 -0.001 0.000 0.216 213 D C 0.274 176.588 176.300 0.023 0.000 0.970 213 D CA 0.498 54.513 54.000 0.025 0.000 0.905 213 D CB -0.022 40.791 40.800 0.022 0.000 0.903 213 D HN 0.144 nan 8.370 nan 0.000 0.508 214 L N 1.492 122.733 121.223 0.030 0.000 2.401 214 L HA 0.105 4.444 4.340 -0.001 0.000 0.283 214 L C 0.783 177.665 176.870 0.021 0.000 1.151 214 L CA -0.131 54.723 54.840 0.024 0.000 0.942 214 L CB 0.322 42.399 42.059 0.029 0.000 1.283 214 L HN -0.330 nan 8.230 nan 0.000 0.442 215 R N 1.555 122.064 120.500 0.014 0.000 2.484 215 R HA -0.175 4.165 4.340 -0.001 0.000 0.217 215 R C 0.499 176.805 176.300 0.011 0.000 1.166 215 R CA 0.706 56.812 56.100 0.011 0.000 1.126 215 R CB -0.774 29.530 30.300 0.007 0.000 0.801 215 R HN 0.764 nan 8.270 nan 0.000 0.491 216 Q N 0.062 119.870 119.800 0.013 0.000 2.678 216 Q HA 0.155 4.494 4.340 -0.001 0.000 0.222 216 Q C 0.068 176.078 176.000 0.016 0.000 1.281 216 Q CA -0.180 55.630 55.803 0.011 0.000 0.994 216 Q CB 0.636 29.378 28.738 0.007 0.000 1.452 216 Q HN 0.171 nan 8.270 nan 0.000 0.570 217 G N 3.727 112.536 108.800 0.015 0.000 2.498 217 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.295 217 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.295 217 G C 0.610 175.522 174.900 0.020 0.000 0.657 217 G CA 0.257 45.367 45.100 0.016 0.000 1.702 217 G HN 0.971 nan 8.290 nan 0.000 0.369 218 L N -0.514 120.726 121.223 0.028 0.000 4.769 218 L HA -0.350 3.989 4.340 -0.001 0.000 0.446 218 L C 2.449 179.339 176.870 0.033 0.000 1.100 218 L CA 1.022 55.883 54.840 0.035 0.000 0.941 218 L CB -1.075 41.002 42.059 0.029 0.000 1.821 218 L HN 0.541 nan 8.230 nan 0.000 0.948 219 L N 0.031 121.268 121.223 0.023 0.000 2.023 219 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 219 L C 0.171 177.051 176.870 0.017 0.000 1.073 219 L CA 1.894 56.745 54.840 0.017 0.000 0.745 219 L CB -1.335 40.729 42.059 0.009 0.000 0.900 219 L HN 0.261 nan 8.230 nan 0.000 0.435 220 P HA -0.034 nan 4.420 nan 0.000 0.224 220 P C 1.761 179.061 177.300 -0.000 0.000 1.157 220 P CA 0.913 64.009 63.100 -0.006 0.000 0.799 220 P CB 0.101 31.790 31.700 -0.019 0.000 0.809 221 V N 0.550 120.495 119.914 0.052 0.000 2.270 221 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 221 V C 2.772 178.993 176.094 0.211 0.000 1.043 221 V CA 1.545 63.932 62.300 0.145 0.000 1.014 221 V CB -1.460 30.474 31.823 0.186 0.000 0.645 221 V HN -0.022 nan 8.190 nan 0.000 0.447 222 L N -0.224 121.087 121.223 0.146 0.000 2.017 222 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 222 L C 2.691 179.638 176.870 0.128 0.000 1.073 222 L CA 1.788 56.716 54.840 0.147 0.000 0.745 222 L CB -0.639 41.473 42.059 0.089 0.000 0.894 222 L HN 0.367 nan 8.230 nan 0.000 0.432 223 E N -0.127 120.113 120.200 0.067 0.000 2.028 223 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 223 E C 2.320 178.929 176.600 0.014 0.000 0.988 223 E CA 1.573 57.996 56.400 0.038 0.000 0.799 223 E CB -0.172 29.534 29.700 0.010 0.000 0.755 223 E HN 0.523 nan 8.360 nan 0.000 0.447 224 S N 0.499 116.165 115.700 -0.057 0.000 2.383 224 S HA -0.166 4.304 4.470 -0.001 0.000 0.229 224 S C 1.873 176.361 174.600 -0.187 0.000 1.030 224 S CA 0.973 59.068 58.200 -0.176 0.000 1.002 224 S CB -0.572 62.434 63.200 -0.324 0.000 0.829 224 S HN 0.211 nan 8.310 nan 0.000 0.467 225 F N 1.828 121.812 119.950 0.057 0.000 2.335 225 F HA 0.211 4.737 4.527 -0.001 0.000 0.296 225 F C 2.583 178.502 175.800 0.198 0.000 1.091 225 F CA 0.457 58.533 58.000 0.127 0.000 1.399 225 F CB -0.017 39.119 39.000 0.227 0.000 1.067 225 F HN 0.118 nan 8.300 nan 0.000 0.520 226 K N 0.430 121.014 120.400 0.306 0.000 1.973 226 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 226 K C 2.010 178.711 176.600 0.169 0.000 1.047 226 K CA 2.032 58.452 56.287 0.221 0.000 0.937 226 K CB -0.782 31.797 32.500 0.132 0.000 0.721 226 K HN 0.204 nan 8.250 nan 0.000 0.440 227 V N -0.906 119.066 119.914 0.096 0.000 2.594 227 V HA -0.209 3.910 4.120 -0.001 0.000 0.253 227 V C 2.320 178.439 176.094 0.042 0.000 1.069 227 V CA 2.087 64.418 62.300 0.052 0.000 1.082 227 V CB -0.576 31.257 31.823 0.017 0.000 0.680 227 V HN 0.251 nan 8.190 nan 0.000 0.469 228 S N 0.214 115.937 115.700 0.038 0.000 2.356 228 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 228 S C 1.735 176.292 174.600 -0.071 0.000 1.032 228 S CA 1.882 60.053 58.200 -0.049 0.000 1.005 228 S CB -0.499 62.633 63.200 -0.114 0.000 0.867 228 S HN 0.649 nan 8.310 nan 0.000 0.449 229 F N 0.937 120.955 119.950 0.112 0.000 2.149 229 F HA 0.125 4.651 4.527 -0.001 0.000 0.294 229 F C 2.203 178.012 175.800 0.015 0.000 1.095 229 F CA 0.454 58.501 58.000 0.078 0.000 1.276 229 F CB -0.265 38.781 39.000 0.076 0.000 1.023 229 F HN 0.218 nan 8.300 nan 0.000 0.480 230 L N 0.379 121.717 121.223 0.193 0.000 2.127 230 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 230 L C 2.430 179.304 176.870 0.006 0.000 1.089 230 L CA 2.355 57.242 54.840 0.079 0.000 0.757 230 L CB -1.314 40.781 42.059 0.061 0.000 0.899 230 L HN 0.294 nan 8.230 nan 0.000 0.434 231 S N -0.927 114.770 115.700 -0.005 0.000 2.406 231 S HA 0.022 4.491 4.470 -0.001 0.000 0.224 231 S C 2.144 176.659 174.600 -0.142 0.000 1.030 231 S CA 0.617 58.782 58.200 -0.058 0.000 0.958 231 S CB -0.402 62.777 63.200 -0.036 0.000 0.811 231 S HN 0.420 nan 8.310 nan 0.000 0.489 232 A N 1.882 124.626 122.820 -0.127 0.000 1.872 232 A HA 0.179 4.498 4.320 -0.001 0.000 0.214 232 A C 2.237 179.313 177.584 -0.847 0.000 1.187 232 A CA 1.467 53.358 52.037 -0.244 0.000 0.614 232 A CB -0.908 18.140 19.000 0.081 0.000 0.826 232 A HN 0.512 nan 8.150 nan 0.000 0.442 233 L N -0.167 120.830 121.223 -0.376 0.000 2.044 233 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 233 L C 2.165 178.811 176.870 -0.374 0.000 1.075 233 L CA 2.678 57.319 54.840 -0.332 0.000 0.747 233 L CB -0.804 41.244 42.059 -0.018 0.000 0.903 233 L HN 0.442 nan 8.230 nan 0.000 0.435 234 E N -0.433 119.621 120.200 -0.243 0.000 2.219 234 E HA -0.284 4.065 4.350 -0.001 0.000 0.198 234 E C 2.050 178.526 176.600 -0.206 0.000 0.998 234 E CA 1.346 57.646 56.400 -0.167 0.000 0.818 234 E CB -0.010 29.627 29.700 -0.105 0.000 0.741 234 E HN 0.598 nan 8.360 nan 0.000 0.477 235 E N -0.989 118.998 120.200 -0.356 0.000 2.028 235 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 235 E C 1.721 178.244 176.600 -0.129 0.000 0.984 235 E CA 1.620 57.862 56.400 -0.262 0.000 0.800 235 E CB -0.278 29.250 29.700 -0.286 0.000 0.758 235 E HN 0.562 nan 8.360 nan 0.000 0.448 236 Y N -0.468 119.805 120.300 -0.044 0.000 2.242 236 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 236 Y C 2.481 178.359 175.900 -0.036 0.000 1.137 236 Y CA 0.886 58.955 58.100 -0.053 0.000 1.181 236 Y CB -0.711 37.719 38.460 -0.049 0.000 0.989 236 Y HN 0.005 nan 8.280 nan 0.000 0.527 237 T N 0.124 114.718 114.554 0.066 0.000 2.759 237 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 237 T C 1.550 176.257 174.700 0.010 0.000 1.042 237 T CA 1.647 63.769 62.100 0.037 0.000 1.140 237 T CB -0.202 68.670 68.868 0.007 0.000 0.864 237 T HN 0.171 nan 8.240 nan 0.000 0.455 238 K N 1.070 121.464 120.400 -0.010 0.000 2.031 238 K HA 0.127 4.446 4.320 -0.001 0.000 0.205 238 K C 2.262 178.847 176.600 -0.026 0.000 1.049 238 K CA 0.947 57.222 56.287 -0.020 0.000 0.939 238 K CB -0.238 32.244 32.500 -0.031 0.000 0.717 238 K HN 0.075 nan 8.250 nan 0.000 0.438 239 K N 0.488 120.870 120.400 -0.030 0.000 2.076 239 K HA 0.098 4.418 4.320 -0.001 0.000 0.204 239 K C 1.792 178.342 176.600 -0.084 0.000 1.051 239 K CA 0.726 56.972 56.287 -0.068 0.000 0.949 239 K CB -0.270 32.171 32.500 -0.099 0.000 0.726 239 K HN -0.055 nan 8.250 nan 0.000 0.443 240 L N 2.126 123.321 121.223 -0.046 0.000 2.013 240 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 240 L C 1.958 178.811 176.870 -0.028 0.000 1.073 240 L CA 2.336 57.162 54.840 -0.023 0.000 0.753 240 L CB -1.414 40.665 42.059 0.034 0.000 0.890 240 L HN 0.544 nan 8.230 nan 0.000 0.432 241 N N -1.060 117.626 118.700 -0.023 0.000 2.207 241 N HA -0.158 4.581 4.740 -0.001 0.000 0.182 241 N C 1.657 177.138 175.510 -0.048 0.000 1.020 241 N CA 1.769 54.801 53.050 -0.030 0.000 0.858 241 N CB -0.622 37.857 38.487 -0.014 0.000 0.991 241 N HN 0.374 nan 8.380 nan 0.000 0.427 242 T N -0.905 113.621 114.554 -0.045 0.000 2.684 242 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 242 T C 1.342 176.004 174.700 -0.063 0.000 1.036 242 T CA 0.936 63.008 62.100 -0.047 0.000 1.148 242 T CB -0.437 68.407 68.868 -0.039 0.000 0.863 242 T HN 0.271 nan 8.240 nan 0.000 0.436 243 Q N 0.000 119.752 119.800 -0.080 0.000 2.315 243 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 243 Q CA 0.000 55.744 55.803 -0.099 0.000 1.022 243 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481