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 1obb_1_B DATA FIRST_RESID 4 DATA SEQUENCE VKIGIIGAGS AVFSLRLVSD LCKTPGLSGS TVTLMDIDEE RLDAILTIAK DATA SEQUENCE KYVEEVGADL KFEKTMNLDD VIIDADFVIN TAMVGGHTYL EKVRQIGEKY DATA SEQUENCE GYYRGIDAQE FNMVSDYYTF SNYNQLKYFV DIARKIEKLS PKAWYLQAAN DATA SEQUENCE PIFEGTTLVT RTVPIKAVGF XHGHYGVMEI VEKLGLEEEK VDWQVAGVNH DATA SEQUENCE GIWLNRFRYN GGNAYPLLDK WIEEKSKDWK PENPFNDQLS PAAIDMYRFY DATA SEQUENCE GVMPIGDTVR NSSWRYHRDL ETKKKWYGEP WGGADSEIGW KWYQDTLGKV DATA SEQUENCE TEITKKVAKF IKENPSVRLS DLGSVLGKDL SEKQFVLEVE KILDPERKSG DATA SEQUENCE EQHIPFIDAL LNDNKARFVV NIPNKGIIHG IDDDVVVEVP ALVDKNGIHP DATA SEQUENCE EKIEPPLPDR VVKYYLRPRI MRMEMALEAF LTGDIRIIKE LLYRDPRTKS DATA SEQUENCE DEQVEKVIEE ILALPENEEM RKHYLKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.130 176.094 0.061 0.000 1.182 4 V CA 0.000 62.345 62.300 0.074 0.000 1.235 4 V CB 0.000 31.884 31.823 0.101 0.000 1.184 5 K N 4.728 125.174 120.400 0.078 0.000 2.244 5 K HA 0.822 5.141 4.320 -0.003 0.000 0.260 5 K C -1.398 175.272 176.600 0.116 0.000 0.951 5 K CA -0.666 55.654 56.287 0.056 0.000 0.826 5 K CB 1.531 34.053 32.500 0.035 0.000 1.108 5 K HN 0.704 nan 8.250 nan 0.000 0.433 6 I N 3.112 123.732 120.570 0.084 0.000 2.418 6 I HA 0.334 4.502 4.170 -0.003 0.000 0.287 6 I C 0.201 176.371 176.117 0.088 0.000 1.008 6 I CA -0.924 60.456 61.300 0.134 0.000 1.104 6 I CB 2.084 40.136 38.000 0.088 0.000 1.264 6 I HN 0.723 nan 8.210 nan 0.000 0.438 7 G N 7.004 115.876 108.800 0.120 0.000 2.379 7 G HA2 0.768 4.726 3.960 -0.003 0.000 0.327 7 G HA3 0.768 4.726 3.960 -0.003 0.000 0.327 7 G C -0.772 174.194 174.900 0.110 0.000 1.145 7 G CA -0.440 44.718 45.100 0.096 0.000 0.905 7 G HN 0.498 nan 8.290 nan 0.000 0.466 8 I N 2.723 123.357 120.570 0.106 0.000 2.411 8 I HA 0.288 4.456 4.170 -0.003 0.000 0.284 8 I C -0.347 175.827 176.117 0.095 0.000 1.012 8 I CA -0.551 60.819 61.300 0.116 0.000 1.119 8 I CB 1.918 40.012 38.000 0.157 0.000 1.261 8 I HN 0.212 nan 8.210 nan 0.000 0.448 9 I N 5.685 126.298 120.570 0.070 0.000 2.325 9 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 9 I C 1.130 177.286 176.117 0.065 0.000 1.019 9 I CA 0.129 61.475 61.300 0.076 0.000 1.302 9 I CB 1.148 39.186 38.000 0.063 0.000 1.401 9 I HN 0.942 nan 8.210 nan 0.000 0.485 10 G N 4.435 113.287 108.800 0.085 0.000 2.132 10 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.228 10 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.228 10 G C 0.980 175.907 174.900 0.045 0.000 1.000 10 G CA 0.133 45.268 45.100 0.058 0.000 0.693 10 G HN 0.869 nan 8.290 nan 0.000 0.515 11 A N -0.049 122.815 122.820 0.073 0.000 2.148 11 A HA 0.194 4.512 4.320 -0.003 0.000 0.222 11 A C 2.642 180.264 177.584 0.063 0.000 1.161 11 A CA 2.240 54.333 52.037 0.093 0.000 0.662 11 A CB -0.611 18.450 19.000 0.101 0.000 0.799 11 A HN 1.779 nan 8.150 nan 0.000 0.466 12 G N -1.028 107.795 108.800 0.039 0.000 2.625 12 G HA2 0.052 4.010 3.960 -0.003 0.000 0.214 12 G HA3 0.052 4.010 3.960 -0.003 0.000 0.214 12 G C 0.874 175.779 174.900 0.009 0.000 1.132 12 G CA 0.746 45.853 45.100 0.013 0.000 0.782 12 G HN 0.500 nan 8.290 nan 0.000 0.538 13 S N 0.837 116.556 115.700 0.032 0.000 2.700 13 S HA 0.486 4.955 4.470 -0.003 0.000 0.321 13 S C 1.829 176.467 174.600 0.063 0.000 1.161 13 S CA 0.216 58.439 58.200 0.038 0.000 1.078 13 S CB 0.112 63.325 63.200 0.022 0.000 1.302 13 S HN 0.477 nan 8.310 nan 0.000 0.540 14 A N 5.219 128.041 122.820 0.003 0.000 1.859 14 A HA -0.122 4.197 4.320 -0.003 0.000 0.218 14 A C 2.171 179.740 177.584 -0.025 0.000 1.209 14 A CA 2.351 54.371 52.037 -0.028 0.000 0.639 14 A CB -1.182 17.774 19.000 -0.074 0.000 0.835 14 A HN 0.705 nan 8.150 nan 0.000 0.450 15 V N -1.385 118.516 119.914 -0.021 0.000 2.295 15 V HA -0.252 3.866 4.120 -0.003 0.000 0.246 15 V C 2.307 178.395 176.094 -0.010 0.000 1.049 15 V CA 2.249 64.526 62.300 -0.037 0.000 1.024 15 V CB -0.998 30.801 31.823 -0.041 0.000 0.648 15 V HN 0.613 nan 8.190 nan 0.000 0.447 16 F N 1.093 120.995 119.950 -0.079 0.000 2.095 16 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 16 F C 2.597 178.348 175.800 -0.082 0.000 1.104 16 F CA 2.104 60.057 58.000 -0.077 0.000 1.232 16 F CB -0.284 38.678 39.000 -0.064 0.000 0.987 16 F HN 0.067 nan 8.300 nan 0.000 0.475 17 S N 0.792 116.552 115.700 0.101 0.000 2.355 17 S HA -0.132 4.337 4.470 -0.003 0.000 0.222 17 S C 2.078 176.608 174.600 -0.117 0.000 1.031 17 S CA 1.466 59.671 58.200 0.008 0.000 0.993 17 S CB -0.548 62.698 63.200 0.077 0.000 0.859 17 S HN 0.363 nan 8.310 nan 0.000 0.453 18 L N 0.856 121.998 121.223 -0.136 0.000 2.131 18 L HA -0.065 4.273 4.340 -0.003 0.000 0.210 18 L C 2.638 179.360 176.870 -0.246 0.000 1.092 18 L CA 1.076 55.792 54.840 -0.207 0.000 0.759 18 L CB -0.414 41.523 42.059 -0.202 0.000 0.903 18 L HN 0.224 nan 8.230 nan 0.000 0.435 19 R N -0.095 120.261 120.500 -0.241 0.000 2.090 19 R HA -0.070 4.268 4.340 -0.003 0.000 0.228 19 R C 2.271 178.419 176.300 -0.254 0.000 1.110 19 R CA 0.986 56.936 56.100 -0.251 0.000 0.973 19 R CB -0.221 29.924 30.300 -0.258 0.000 0.869 19 R HN 0.335 nan 8.270 nan 0.000 0.440 20 L N 0.159 121.193 121.223 -0.315 0.000 2.093 20 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 20 L C 2.381 179.198 176.870 -0.088 0.000 1.085 20 L CA 0.876 55.570 54.840 -0.244 0.000 0.755 20 L CB -0.502 41.373 42.059 -0.306 0.000 0.904 20 L HN 0.027 nan 8.230 nan 0.000 0.435 21 V N -0.605 119.276 119.914 -0.056 0.000 2.255 21 V HA -0.343 3.776 4.120 -0.003 0.000 0.247 21 V C 2.752 178.846 176.094 0.001 0.000 1.051 21 V CA 2.191 64.525 62.300 0.057 0.000 1.018 21 V CB -0.497 31.267 31.823 -0.099 0.000 0.641 21 V HN 0.459 nan 8.190 nan 0.000 0.445 22 S N -0.343 115.255 115.700 -0.169 0.000 2.359 22 S HA -0.267 4.201 4.470 -0.003 0.000 0.223 22 S C 1.770 176.374 174.600 0.005 0.000 1.039 22 S CA 2.148 60.266 58.200 -0.138 0.000 1.042 22 S CB -0.524 62.527 63.200 -0.248 0.000 0.915 22 S HN 0.680 nan 8.310 nan 0.000 0.439 23 D N 1.038 121.413 120.400 -0.042 0.000 2.144 23 D HA -0.024 4.614 4.640 -0.003 0.000 0.200 23 D C 2.010 178.313 176.300 0.006 0.000 0.978 23 D CA 0.722 54.708 54.000 -0.022 0.000 0.833 23 D CB -0.481 40.285 40.800 -0.058 0.000 0.961 23 D HN 0.372 nan 8.370 nan 0.000 0.470 24 L N 0.327 121.559 121.223 0.016 0.000 2.042 24 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 24 L C 2.488 179.396 176.870 0.063 0.000 1.076 24 L CA 0.869 55.727 54.840 0.029 0.000 0.749 24 L CB -0.250 41.837 42.059 0.047 0.000 0.893 24 L HN 0.135 nan 8.230 nan 0.000 0.432 25 C N -0.259 119.112 119.300 0.119 0.000 2.419 25 C HA -0.154 4.304 4.460 -0.003 0.000 0.281 25 C C 2.283 177.323 174.990 0.083 0.000 1.336 25 C CA 0.766 59.865 59.018 0.136 0.000 1.770 25 C CB -0.873 27.016 27.740 0.248 0.000 1.929 25 C HN 0.391 nan 8.230 nan 0.000 0.509 26 K N -0.165 120.276 120.400 0.069 0.000 2.410 26 K HA 0.055 4.374 4.320 -0.003 0.000 0.200 26 K C 0.055 176.668 176.600 0.022 0.000 1.023 26 K CA 0.303 56.615 56.287 0.042 0.000 1.149 26 K CB 0.224 32.749 32.500 0.042 0.000 0.859 26 K HN 0.317 nan 8.250 nan 0.000 0.514 27 T N 3.039 117.603 114.554 0.017 0.000 3.154 27 T HA 0.117 4.466 4.350 -0.003 0.000 0.381 27 T C -1.844 172.857 174.700 0.002 0.000 1.368 27 T CA -1.526 60.576 62.100 0.003 0.000 1.155 27 T CB 1.221 70.083 68.868 -0.010 0.000 1.120 27 T HN -0.001 nan 8.240 nan 0.000 0.570 28 P HA -0.180 nan 4.420 nan 0.000 0.218 28 P C 1.755 179.055 177.300 -0.001 0.000 1.152 28 P CA 1.160 64.262 63.100 0.003 0.000 0.857 28 P CB -0.017 31.684 31.700 0.003 0.000 0.787 29 G N -0.401 108.396 108.800 -0.005 0.000 2.509 29 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.218 29 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.218 29 G C 1.428 176.321 174.900 -0.012 0.000 1.124 29 G CA 0.220 45.315 45.100 -0.009 0.000 0.776 29 G HN 0.296 nan 8.290 nan 0.000 0.547 30 L N 0.694 121.908 121.223 -0.015 0.000 2.728 30 L HA 0.258 4.597 4.340 -0.003 0.000 0.238 30 L C 1.276 178.139 176.870 -0.012 0.000 1.143 30 L CA -0.392 54.437 54.840 -0.019 0.000 0.937 30 L CB 0.445 42.482 42.059 -0.036 0.000 1.225 30 L HN 0.113 nan 8.230 nan 0.000 0.507 31 S N 0.223 115.920 115.700 -0.004 0.000 2.558 31 S HA 0.254 4.722 4.470 -0.003 0.000 0.288 31 S C 1.361 175.958 174.600 -0.004 0.000 1.318 31 S CA 1.076 59.276 58.200 -0.000 0.000 1.056 31 S CB 0.567 63.769 63.200 0.004 0.000 0.853 31 S HN 0.667 nan 8.310 nan 0.000 0.505 32 G N 3.098 111.894 108.800 -0.007 0.000 2.195 32 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.246 32 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.246 32 G C 0.252 175.138 174.900 -0.022 0.000 0.984 32 G CA 0.197 45.292 45.100 -0.009 0.000 0.633 32 G HN 0.945 nan 8.290 nan 0.000 0.525 33 S N 0.601 116.280 115.700 -0.036 0.000 2.579 33 S HA 0.550 5.018 4.470 -0.003 0.000 0.275 33 S C 0.405 174.940 174.600 -0.109 0.000 1.345 33 S CA 0.586 58.754 58.200 -0.054 0.000 1.031 33 S CB 1.384 64.550 63.200 -0.056 0.000 0.892 33 S HN 0.411 nan 8.310 nan 0.000 0.529 34 T N 2.222 116.714 114.554 -0.102 0.000 2.794 34 T HA 0.491 4.839 4.350 -0.003 0.000 0.280 34 T C -0.698 173.886 174.700 -0.193 0.000 0.987 34 T CA -0.447 61.566 62.100 -0.144 0.000 0.993 34 T CB 0.930 69.758 68.868 -0.066 0.000 0.939 34 T HN 0.314 nan 8.240 nan 0.000 0.449 35 V N 4.023 123.723 119.914 -0.357 0.000 2.378 35 V HA 0.401 4.519 4.120 -0.003 0.000 0.288 35 V C 0.167 176.180 176.094 -0.135 0.000 1.016 35 V CA -0.763 61.337 62.300 -0.332 0.000 0.840 35 V CB 1.770 33.143 31.823 -0.750 0.000 0.994 35 V HN 0.945 nan 8.190 nan 0.000 0.431 36 T N 6.920 121.468 114.554 -0.011 0.000 2.743 36 T HA 0.572 4.920 4.350 -0.003 0.000 0.292 36 T C -0.184 174.574 174.700 0.095 0.000 0.972 36 T CA -0.229 61.902 62.100 0.052 0.000 0.967 36 T CB 0.483 69.377 68.868 0.043 0.000 0.926 36 T HN 0.342 nan 8.240 nan 0.000 0.459 37 L N 4.309 125.610 121.223 0.131 0.000 2.289 37 L HA 0.623 4.961 4.340 -0.003 0.000 0.285 37 L C 0.075 177.003 176.870 0.096 0.000 1.049 37 L CA -0.607 54.312 54.840 0.132 0.000 0.804 37 L CB 1.146 43.299 42.059 0.157 0.000 1.195 37 L HN 0.370 nan 8.230 nan 0.000 0.428 38 M N 4.355 124.008 119.600 0.090 0.000 2.393 38 M HA 0.500 4.978 4.480 -0.003 0.000 0.299 38 M C -1.998 174.350 176.300 0.080 0.000 1.103 38 M CA -0.066 55.282 55.300 0.080 0.000 0.910 38 M CB 2.267 34.916 32.600 0.082 0.000 1.659 38 M HN 0.662 nan 8.290 nan 0.000 0.445 39 D N 2.996 123.437 120.400 0.069 0.000 2.671 39 D HA 0.375 5.013 4.640 -0.003 0.000 0.273 39 D C 0.103 176.430 176.300 0.046 0.000 1.264 39 D CA -0.287 53.749 54.000 0.060 0.000 0.788 39 D CB 1.574 42.399 40.800 0.042 0.000 1.324 39 D HN 0.756 nan 8.370 nan 0.000 0.424 40 I N -1.906 118.682 120.570 0.030 0.000 3.968 40 I HA 0.314 4.482 4.170 -0.003 0.000 0.328 40 I C 0.413 176.532 176.117 0.004 0.000 1.290 40 I CA -0.029 61.279 61.300 0.013 0.000 1.163 40 I CB 0.402 38.396 38.000 -0.010 0.000 1.024 40 I HN -0.004 nan 8.210 nan 0.000 0.413 41 D N 2.877 123.279 120.400 0.004 0.000 2.456 41 D HA 0.017 4.655 4.640 -0.003 0.000 0.219 41 D C 1.117 177.414 176.300 -0.004 0.000 1.126 41 D CA 0.039 54.036 54.000 -0.004 0.000 0.890 41 D CB 1.288 42.083 40.800 -0.009 0.000 1.025 41 D HN 0.234 nan 8.370 nan 0.000 0.511 42 E N 3.179 123.377 120.200 -0.004 0.000 2.097 42 E HA -0.255 4.093 4.350 -0.003 0.000 0.196 42 E C 1.434 178.026 176.600 -0.013 0.000 1.000 42 E CA 1.647 58.045 56.400 -0.004 0.000 0.804 42 E CB 0.103 29.801 29.700 -0.003 0.000 0.740 42 E HN 0.650 nan 8.360 nan 0.000 0.454 43 E N -0.313 119.874 120.200 -0.022 0.000 2.028 43 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 43 E C 2.205 178.778 176.600 -0.045 0.000 0.988 43 E CA 1.208 57.586 56.400 -0.037 0.000 0.799 43 E CB -0.022 29.653 29.700 -0.042 0.000 0.755 43 E HN 0.207 nan 8.360 nan 0.000 0.447 44 R N 0.038 120.513 120.500 -0.042 0.000 2.115 44 R HA -0.125 4.213 4.340 -0.003 0.000 0.230 44 R C 2.498 178.777 176.300 -0.035 0.000 1.111 44 R CA 0.900 56.971 56.100 -0.048 0.000 0.976 44 R CB -0.346 29.930 30.300 -0.040 0.000 0.870 44 R HN 0.209 nan 8.270 nan 0.000 0.445 45 L N 1.529 122.742 121.223 -0.017 0.000 2.017 45 L HA -0.166 4.173 4.340 -0.003 0.000 0.208 45 L C 1.410 178.274 176.870 -0.011 0.000 1.073 45 L CA 1.953 56.792 54.840 -0.002 0.000 0.745 45 L CB -0.455 41.612 42.059 0.013 0.000 0.894 45 L HN 0.045 nan 8.230 nan 0.000 0.432 46 D N -0.140 120.249 120.400 -0.019 0.000 2.117 46 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 46 D C 2.184 178.458 176.300 -0.044 0.000 0.987 46 D CA 1.533 55.519 54.000 -0.024 0.000 0.829 46 D CB -0.198 40.587 40.800 -0.025 0.000 0.961 46 D HN 0.505 nan 8.370 nan 0.000 0.460 47 A N 1.245 124.029 122.820 -0.060 0.000 1.883 47 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 47 A C 2.177 179.709 177.584 -0.087 0.000 1.186 47 A CA 1.056 53.043 52.037 -0.084 0.000 0.624 47 A CB -0.521 18.417 19.000 -0.103 0.000 0.822 47 A HN 0.127 nan 8.150 nan 0.000 0.444 48 I N -0.634 119.890 120.570 -0.076 0.000 2.252 48 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 48 I C 2.415 178.460 176.117 -0.120 0.000 1.102 48 I CA 1.098 62.344 61.300 -0.091 0.000 1.385 48 I CB -1.405 36.562 38.000 -0.056 0.000 1.064 48 I HN 0.348 nan 8.210 nan 0.000 0.414 49 L N 0.789 121.963 121.223 -0.081 0.000 2.046 49 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 49 L C 2.478 179.280 176.870 -0.113 0.000 1.077 49 L CA 2.041 56.828 54.840 -0.087 0.000 0.747 49 L CB -1.005 41.049 42.059 -0.008 0.000 0.896 49 L HN 0.164 nan 8.230 nan 0.000 0.432 50 T N -0.118 114.388 114.554 -0.080 0.000 2.708 50 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 50 T C 1.965 176.617 174.700 -0.079 0.000 1.037 50 T CA 2.087 64.148 62.100 -0.065 0.000 1.146 50 T CB -0.315 68.521 68.868 -0.053 0.000 0.865 50 T HN 0.319 nan 8.240 nan 0.000 0.435 51 I N 1.273 121.785 120.570 -0.097 0.000 2.202 51 I HA -0.159 4.009 4.170 -0.003 0.000 0.242 51 I C 2.924 178.968 176.117 -0.121 0.000 1.091 51 I CA 1.043 62.291 61.300 -0.087 0.000 1.368 51 I CB -0.524 37.416 38.000 -0.099 0.000 1.058 51 I HN 0.185 nan 8.210 nan 0.000 0.410 52 A N 1.152 123.819 122.820 -0.255 0.000 1.865 52 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 52 A C 2.327 179.673 177.584 -0.397 0.000 1.191 52 A CA 1.850 53.599 52.037 -0.479 0.000 0.623 52 A CB -0.535 17.894 19.000 -0.951 0.000 0.826 52 A HN 0.338 nan 8.150 nan 0.000 0.444 53 K N -0.800 119.421 120.400 -0.298 0.000 2.147 53 K HA -0.147 4.171 4.320 -0.003 0.000 0.205 53 K C 2.116 178.702 176.600 -0.022 0.000 1.049 53 K CA 1.478 57.707 56.287 -0.096 0.000 0.936 53 K CB -0.121 32.367 32.500 -0.020 0.000 0.722 53 K HN 0.280 nan 8.250 nan 0.000 0.446 54 K N 0.739 121.126 120.400 -0.022 0.000 2.097 54 K HA -0.156 4.162 4.320 -0.003 0.000 0.205 54 K C 1.906 178.525 176.600 0.031 0.000 1.050 54 K CA 1.152 57.445 56.287 0.010 0.000 0.938 54 K CB -0.394 32.116 32.500 0.017 0.000 0.718 54 K HN 0.140 nan 8.250 nan 0.000 0.442 55 Y N -0.132 120.123 120.300 -0.074 0.000 2.200 55 Y HA -0.151 4.398 4.550 -0.003 0.000 0.290 55 Y C 1.816 177.699 175.900 -0.028 0.000 1.137 55 Y CA 1.395 59.462 58.100 -0.056 0.000 1.163 55 Y CB -0.246 38.165 38.460 -0.082 0.000 0.988 55 Y HN -0.155 nan 8.280 nan 0.000 0.518 56 V N 1.052 121.016 119.914 0.083 0.000 2.332 56 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 56 V C 2.449 178.529 176.094 -0.023 0.000 1.055 56 V CA 2.339 64.679 62.300 0.067 0.000 1.038 56 V CB -0.662 31.271 31.823 0.185 0.000 0.651 56 V HN 0.546 nan 8.190 nan 0.000 0.450 57 E N -0.108 120.080 120.200 -0.020 0.000 2.031 57 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 57 E C 2.197 178.751 176.600 -0.076 0.000 0.994 57 E CA 1.551 57.934 56.400 -0.029 0.000 0.800 57 E CB -0.146 29.546 29.700 -0.014 0.000 0.752 57 E HN 0.611 nan 8.360 nan 0.000 0.447 58 E N 0.229 120.354 120.200 -0.124 0.000 2.026 58 E HA -0.209 4.139 4.350 -0.003 0.000 0.206 58 E C 2.235 178.718 176.600 -0.196 0.000 1.028 58 E CA 2.091 58.390 56.400 -0.167 0.000 0.845 58 E CB -0.436 29.121 29.700 -0.239 0.000 0.772 58 E HN 0.383 nan 8.360 nan 0.000 0.462 59 V N -1.742 117.983 119.914 -0.315 0.000 3.383 59 V HA 0.120 4.238 4.120 -0.003 0.000 0.272 59 V C 1.271 177.292 176.094 -0.122 0.000 1.181 59 V CA 1.200 63.355 62.300 -0.241 0.000 1.171 59 V CB -0.756 30.868 31.823 -0.331 0.000 0.800 59 V HN 0.434 nan 8.190 nan 0.000 0.515 60 G N -0.288 108.456 108.800 -0.092 0.000 2.198 60 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.260 60 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.260 60 G C 0.326 175.216 174.900 -0.018 0.000 1.025 60 G CA 0.429 45.503 45.100 -0.043 0.000 0.769 60 G HN 1.708 nan 8.290 nan 0.000 0.507 61 A N -0.486 122.330 122.820 -0.006 0.000 2.332 61 A HA 0.578 4.896 4.320 -0.003 0.000 0.258 61 A C 0.422 178.031 177.584 0.041 0.000 1.087 61 A CA 0.406 52.459 52.037 0.028 0.000 0.802 61 A CB 0.600 19.639 19.000 0.064 0.000 1.042 61 A HN 0.509 nan 8.150 nan 0.000 0.489 62 D N 1.166 121.587 120.400 0.035 0.000 2.499 62 D HA 0.494 5.133 4.640 -0.003 0.000 0.225 62 D C -1.001 175.316 176.300 0.028 0.000 1.124 62 D CA 0.229 54.247 54.000 0.030 0.000 0.938 62 D CB -0.555 40.255 40.800 0.016 0.000 1.014 62 D HN 0.357 nan 8.370 nan 0.000 0.517 63 L N 2.825 124.079 121.223 0.053 0.000 2.455 63 L HA 0.429 4.767 4.340 -0.003 0.000 0.264 63 L C -0.403 176.483 176.870 0.026 0.000 0.968 63 L CA -1.072 53.771 54.840 0.005 0.000 0.827 63 L CB 2.196 44.273 42.059 0.031 0.000 1.317 63 L HN -0.049 nan 8.230 nan 0.000 0.407 64 K N 3.164 123.516 120.400 -0.080 0.000 2.240 64 K HA 0.554 4.872 4.320 -0.003 0.000 0.271 64 K C -1.130 175.386 176.600 -0.140 0.000 1.018 64 K CA -0.256 56.015 56.287 -0.026 0.000 0.874 64 K CB 1.390 33.876 32.500 -0.024 0.000 1.098 64 K HN 0.215 nan 8.250 nan 0.000 0.458 65 F N 1.793 121.759 119.950 0.027 0.000 2.458 65 F HA 0.257 4.782 4.527 -0.003 0.000 0.336 65 F C 0.710 176.525 175.800 0.025 0.000 1.114 65 F CA -0.491 57.526 58.000 0.028 0.000 0.987 65 F CB 1.749 40.766 39.000 0.028 0.000 1.130 65 F HN 0.539 nan 8.300 nan 0.000 0.458 66 E N 2.163 122.476 120.200 0.189 0.000 2.433 66 E HA 0.661 5.009 4.350 -0.003 0.000 0.273 66 E C -1.813 174.862 176.600 0.125 0.000 0.950 66 E CA -1.348 55.127 56.400 0.125 0.000 0.796 66 E CB 2.756 32.498 29.700 0.070 0.000 1.330 66 E HN 0.536 nan 8.360 nan 0.000 0.455 67 K N -0.207 120.246 120.400 0.089 0.000 2.444 67 K HA 0.744 5.063 4.320 -0.003 0.000 0.252 67 K C -1.133 175.502 176.600 0.058 0.000 0.993 67 K CA -0.754 55.579 56.287 0.077 0.000 0.847 67 K CB 2.446 34.985 32.500 0.064 0.000 1.340 67 K HN 0.489 nan 8.250 nan 0.000 0.446 68 T N 0.439 115.026 114.554 0.055 0.000 2.886 68 T HA 0.356 4.704 4.350 -0.003 0.000 0.330 68 T C -0.913 173.817 174.700 0.049 0.000 1.488 68 T CA -0.731 61.397 62.100 0.047 0.000 1.054 68 T CB 1.325 70.221 68.868 0.047 0.000 1.348 68 T HN 0.746 nan 8.240 nan 0.000 0.489 69 M N 2.780 122.406 119.600 0.043 0.000 2.496 69 M HA 0.327 4.805 4.480 -0.003 0.000 0.330 69 M C 0.268 176.599 176.300 0.051 0.000 1.133 69 M CA -0.271 55.056 55.300 0.045 0.000 0.964 69 M CB 0.402 33.021 32.600 0.032 0.000 1.401 69 M HN 0.380 nan 8.290 nan 0.000 0.520 70 N N 1.211 119.942 118.700 0.051 0.000 2.407 70 N HA 0.153 4.892 4.740 -0.003 0.000 0.277 70 N C 0.250 175.795 175.510 0.057 0.000 0.995 70 N CA -0.134 52.947 53.050 0.051 0.000 0.903 70 N CB 2.018 40.527 38.487 0.038 0.000 1.218 70 N HN 0.155 nan 8.380 nan 0.000 0.487 71 L N 4.159 125.423 121.223 0.069 0.000 2.046 71 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 71 L C 1.310 178.199 176.870 0.032 0.000 1.077 71 L CA 1.902 56.778 54.840 0.059 0.000 0.747 71 L CB -0.333 41.769 42.059 0.072 0.000 0.896 71 L HN 0.579 nan 8.230 nan 0.000 0.432 72 D N -0.467 119.949 120.400 0.028 0.000 2.144 72 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 72 D C 1.785 178.096 176.300 0.019 0.000 0.984 72 D CA 1.270 55.280 54.000 0.017 0.000 0.834 72 D CB -0.137 40.672 40.800 0.015 0.000 0.955 72 D HN 0.397 nan 8.370 nan 0.000 0.465 73 D N -0.278 120.138 120.400 0.026 0.000 2.183 73 D HA -0.089 4.549 4.640 -0.003 0.000 0.203 73 D C 2.079 178.398 176.300 0.031 0.000 0.969 73 D CA 0.266 54.282 54.000 0.027 0.000 0.842 73 D CB -0.147 40.671 40.800 0.029 0.000 0.957 73 D HN 0.067 nan 8.370 nan 0.000 0.484 74 V N 0.725 120.662 119.914 0.038 0.000 2.667 74 V HA -0.124 3.994 4.120 -0.003 0.000 0.252 74 V C 2.027 178.146 176.094 0.042 0.000 1.065 74 V CA 0.962 63.290 62.300 0.045 0.000 1.083 74 V CB -0.114 31.743 31.823 0.056 0.000 0.692 74 V HN 0.105 nan 8.190 nan 0.000 0.468 75 I N -0.476 120.112 120.570 0.030 0.000 2.494 75 I HA 0.046 4.214 4.170 -0.003 0.000 0.250 75 I C 0.948 177.074 176.117 0.015 0.000 1.112 75 I CA 0.399 61.714 61.300 0.024 0.000 1.438 75 I CB 0.032 38.037 38.000 0.008 0.000 1.111 75 I HN 0.107 nan 8.210 nan 0.000 0.431 76 I N 2.771 123.347 120.570 0.011 0.000 2.775 76 I HA -0.168 4.000 4.170 -0.003 0.000 0.290 76 I C 0.579 176.700 176.117 0.008 0.000 1.203 76 I CA 0.726 62.029 61.300 0.005 0.000 1.433 76 I CB 0.165 38.168 38.000 0.005 0.000 1.354 76 I HN 0.385 nan 8.210 nan 0.000 0.579 77 D N 2.204 122.605 120.400 0.001 0.000 2.946 77 D HA -0.181 4.457 4.640 -0.003 0.000 0.202 77 D C 0.309 176.613 176.300 0.007 0.000 1.068 77 D CA 1.260 55.262 54.000 0.002 0.000 1.011 77 D CB -1.029 39.775 40.800 0.006 0.000 1.105 77 D HN 0.666 nan 8.370 nan 0.000 0.425 78 A N 0.519 123.347 122.820 0.012 0.000 2.371 78 A HA 0.309 4.627 4.320 -0.003 0.000 0.257 78 A C 1.051 178.628 177.584 -0.011 0.000 1.089 78 A CA 0.171 52.224 52.037 0.027 0.000 0.794 78 A CB 0.627 19.658 19.000 0.051 0.000 1.029 78 A HN 0.008 nan 8.150 nan 0.000 0.488 79 D N -0.008 120.384 120.400 -0.013 0.000 2.380 79 D HA 0.182 4.820 4.640 -0.003 0.000 0.212 79 D C -0.842 175.130 176.300 -0.548 0.000 1.021 79 D CA 1.199 55.076 54.000 -0.205 0.000 0.884 79 D CB 0.315 41.059 40.800 -0.094 0.000 1.001 79 D HN 0.458 nan 8.370 nan 0.000 0.506 80 F N 0.395 120.433 119.950 0.147 0.000 2.574 80 F HA 0.333 4.858 4.527 -0.003 0.000 0.313 80 F C -0.491 175.395 175.800 0.143 0.000 1.130 80 F CA -0.950 57.163 58.000 0.188 0.000 0.936 80 F CB 2.299 41.395 39.000 0.161 0.000 1.219 80 F HN -0.441 nan 8.300 nan 0.000 0.445 81 V N 4.920 125.016 119.914 0.303 0.000 2.443 81 V HA 0.460 4.578 4.120 -0.003 0.000 0.293 81 V C -0.315 175.871 176.094 0.155 0.000 1.021 81 V CA -0.627 61.795 62.300 0.204 0.000 0.848 81 V CB 1.734 33.669 31.823 0.186 0.000 0.998 81 V HN 0.552 nan 8.190 nan 0.000 0.424 82 I N 4.410 125.048 120.570 0.114 0.000 2.339 82 I HA 0.404 4.572 4.170 -0.003 0.000 0.290 82 I C -0.143 175.943 176.117 -0.052 0.000 0.994 82 I CA -0.367 60.952 61.300 0.031 0.000 1.191 82 I CB 1.534 39.593 38.000 0.099 0.000 1.343 82 I HN 0.510 nan 8.210 nan 0.000 0.458 83 N N 4.040 122.627 118.700 -0.187 0.000 2.469 83 N HA 0.200 4.938 4.740 -0.003 0.000 0.253 83 N C 0.000 175.361 175.510 -0.249 0.000 0.970 83 N CA -0.037 52.921 53.050 -0.154 0.000 0.940 83 N CB 1.253 39.683 38.487 -0.094 0.000 1.128 83 N HN 0.563 nan 8.380 nan 0.000 0.503 84 T N 1.477 115.870 114.554 -0.268 0.000 3.145 84 T HA 0.444 4.792 4.350 -0.003 0.000 0.281 84 T C 0.022 174.631 174.700 -0.152 0.000 1.003 84 T CA -0.238 61.616 62.100 -0.410 0.000 0.901 84 T CB -0.327 67.975 68.868 -0.945 0.000 1.112 84 T HN 0.545 nan 8.240 nan 0.000 0.535 85 A N 1.772 124.593 122.820 0.002 0.000 2.371 85 A HA 0.714 5.032 4.320 -0.003 0.000 0.257 85 A C -0.021 177.630 177.584 0.111 0.000 1.089 85 A CA -0.418 51.674 52.037 0.090 0.000 0.794 85 A CB 0.263 19.394 19.000 0.219 0.000 1.029 85 A HN 0.606 nan 8.150 nan 0.000 0.488 86 M N 4.083 123.715 119.600 0.054 0.000 2.018 86 M HA 0.347 4.825 4.480 -0.003 0.000 0.311 86 M C -1.271 175.000 176.300 -0.048 0.000 0.928 86 M CA -0.541 54.766 55.300 0.013 0.000 0.911 86 M CB 0.775 33.368 32.600 -0.011 0.000 1.447 86 M HN 0.424 nan 8.290 nan 0.000 0.407 87 V N 5.263 125.109 119.914 -0.113 0.000 2.557 87 V HA 0.216 4.334 4.120 -0.003 0.000 0.301 87 V C 1.305 177.281 176.094 -0.195 0.000 1.026 87 V CA 1.802 63.969 62.300 -0.222 0.000 1.137 87 V CB 0.325 31.949 31.823 -0.333 0.000 0.917 87 V HN 1.169 nan 8.190 nan 0.000 0.484 88 G N 3.289 111.994 108.800 -0.160 0.000 2.253 88 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.251 88 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.251 88 G C 1.048 175.984 174.900 0.060 0.000 0.998 88 G CA 0.272 45.325 45.100 -0.078 0.000 0.621 88 G HN 2.319 nan 8.290 nan 0.000 0.524 89 G N -0.681 108.135 108.800 0.027 0.000 2.692 89 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.248 89 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.248 89 G C 0.300 175.244 174.900 0.074 0.000 1.340 89 G CA 0.941 46.085 45.100 0.073 0.000 0.896 89 G HN 1.296 nan 8.290 nan 0.000 0.570 90 H N -0.459 118.662 119.070 0.084 0.000 2.491 90 H HA 0.076 4.630 4.556 -0.003 0.000 0.290 90 H C 2.909 178.309 175.328 0.120 0.000 1.050 90 H CA 1.978 58.095 56.048 0.115 0.000 1.309 90 H CB -0.214 29.602 29.762 0.091 0.000 1.392 90 H HN 0.480 nan 8.280 nan 0.000 0.554 91 T N -0.175 114.504 114.554 0.208 0.000 2.652 91 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 91 T C 1.681 176.481 174.700 0.167 0.000 1.039 91 T CA 1.603 63.801 62.100 0.163 0.000 1.153 91 T CB -0.527 68.420 68.868 0.132 0.000 0.863 91 T HN 0.428 nan 8.240 nan 0.000 0.428 92 Y N 1.647 121.988 120.300 0.068 0.000 2.181 92 Y HA -0.088 4.461 4.550 -0.002 0.000 0.288 92 Y C 2.023 177.989 175.900 0.110 0.000 1.146 92 Y CA 1.103 59.248 58.100 0.075 0.000 1.164 92 Y CB -0.522 37.966 38.460 0.047 0.000 0.982 92 Y HN 0.149 nan 8.280 nan 0.000 0.515 93 L N -0.235 121.022 121.223 0.057 0.000 1.989 93 L HA -0.233 4.105 4.340 -0.003 0.000 0.211 93 L C 2.465 179.378 176.870 0.071 0.000 1.071 93 L CA 1.702 56.510 54.840 -0.053 0.000 0.749 93 L CB -0.632 41.308 42.059 -0.197 0.000 0.890 93 L HN 0.183 nan 8.230 nan 0.000 0.431 94 E N 0.106 120.377 120.200 0.118 0.000 2.106 94 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 94 E C 1.952 178.599 176.600 0.078 0.000 0.984 94 E CA 0.913 57.401 56.400 0.146 0.000 0.806 94 E CB -0.144 29.669 29.700 0.188 0.000 0.750 94 E HN 0.288 nan 8.360 nan 0.000 0.458 95 K N 0.827 121.240 120.400 0.021 0.000 2.001 95 K HA -0.132 4.186 4.320 -0.003 0.000 0.214 95 K C 2.053 178.622 176.600 -0.053 0.000 1.050 95 K CA 1.433 57.711 56.287 -0.015 0.000 0.934 95 K CB -0.412 32.062 32.500 -0.043 0.000 0.718 95 K HN -0.056 nan 8.250 nan 0.000 0.443 96 V N 0.939 120.752 119.914 -0.169 0.000 2.343 96 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 96 V C 2.562 178.648 176.094 -0.014 0.000 1.051 96 V CA 2.122 64.337 62.300 -0.143 0.000 1.036 96 V CB -0.543 31.125 31.823 -0.258 0.000 0.654 96 V HN 0.380 nan 8.190 nan 0.000 0.451 97 R N -0.344 120.199 120.500 0.071 0.000 2.096 97 R HA -0.209 4.129 4.340 -0.003 0.000 0.235 97 R C 2.428 178.781 176.300 0.089 0.000 1.127 97 R CA 1.804 57.962 56.100 0.096 0.000 0.968 97 R CB -0.153 30.237 30.300 0.150 0.000 0.861 97 R HN 0.621 nan 8.270 nan 0.000 0.440 98 Q N 0.012 119.860 119.800 0.080 0.000 2.084 98 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 98 Q C 2.152 178.190 176.000 0.064 0.000 0.978 98 Q CA 1.700 57.547 55.803 0.074 0.000 0.844 98 Q CB -0.114 28.661 28.738 0.062 0.000 0.898 98 Q HN 0.405 nan 8.270 nan 0.000 0.426 99 I N 0.397 121.008 120.570 0.069 0.000 2.179 99 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 99 I C 2.353 178.588 176.117 0.197 0.000 1.088 99 I CA 1.234 62.604 61.300 0.116 0.000 1.357 99 I CB -0.691 37.380 38.000 0.118 0.000 1.051 99 I HN 0.308 nan 8.210 nan 0.000 0.409 100 G N 0.404 109.296 108.800 0.154 0.000 2.446 100 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.217 100 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.217 100 G C 1.501 176.578 174.900 0.295 0.000 1.168 100 G CA 0.627 45.864 45.100 0.228 0.000 0.771 100 G HN 0.432 nan 8.290 nan 0.000 0.551 101 E N 0.207 120.517 120.200 0.183 0.000 2.153 101 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 101 E C 2.309 178.940 176.600 0.052 0.000 0.988 101 E CA 0.809 57.297 56.400 0.146 0.000 0.811 101 E CB -0.095 29.689 29.700 0.140 0.000 0.746 101 E HN 0.490 nan 8.360 nan 0.000 0.466 102 K N 0.703 121.091 120.400 -0.019 0.000 2.057 102 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 102 K C 0.860 177.252 176.600 -0.346 0.000 1.049 102 K CA 1.205 57.352 56.287 -0.234 0.000 0.931 102 K CB -0.032 32.235 32.500 -0.389 0.000 0.714 102 K HN 0.138 nan 8.250 nan 0.000 0.440 103 Y N 0.117 120.465 120.300 0.080 0.000 2.596 103 Y HA 0.226 4.775 4.550 -0.003 0.000 0.316 103 Y C 1.097 176.937 175.900 -0.099 0.000 1.156 103 Y CA 0.322 58.457 58.100 0.058 0.000 1.300 103 Y CB 0.442 39.002 38.460 0.166 0.000 1.130 103 Y HN 0.377 nan 8.280 nan 0.000 0.518 104 G N -0.895 107.882 108.800 -0.037 0.000 2.143 104 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.249 104 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.249 104 G C -0.428 174.280 174.900 -0.321 0.000 0.981 104 G CA -0.372 44.608 45.100 -0.200 0.000 0.665 104 G HN 0.387 nan 8.290 nan 0.000 0.528 105 Y N 0.203 120.537 120.300 0.057 0.000 2.700 105 Y HA 0.486 5.035 4.550 -0.002 0.000 0.333 105 Y C 0.644 176.620 175.900 0.128 0.000 1.036 105 Y CA -1.581 56.546 58.100 0.044 0.000 1.287 105 Y CB 0.223 38.696 38.460 0.023 0.000 1.132 105 Y HN 0.282 nan 8.280 nan 0.000 0.510 106 Y N 4.974 125.325 120.300 0.086 0.000 2.729 106 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 106 Y C 0.815 176.850 175.900 0.225 0.000 1.208 106 Y CA -0.390 57.787 58.100 0.130 0.000 1.521 106 Y CB 0.314 38.837 38.460 0.104 0.000 1.233 106 Y HN 0.711 nan 8.280 nan 0.000 0.539 107 R N 2.199 122.700 120.500 0.002 0.000 3.892 107 R HA -0.145 4.193 4.340 -0.003 0.000 0.441 107 R C 0.466 176.774 176.300 0.013 0.000 1.052 107 R CA 0.892 56.925 56.100 -0.111 0.000 1.190 107 R CB -2.238 27.866 30.300 -0.327 0.000 1.808 107 R HN 1.835 nan 8.270 nan 0.000 0.538 108 G N 0.082 108.939 108.800 0.094 0.000 2.690 108 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.686 108 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.686 108 G C 0.878 175.767 174.900 -0.019 0.000 1.277 108 G CA -0.092 45.029 45.100 0.035 0.000 0.799 108 G HN 0.416 nan 8.290 nan 0.000 0.613 109 I N -2.369 118.094 120.570 -0.178 0.000 2.567 109 I HA 0.046 4.214 4.170 -0.003 0.000 0.257 109 I C 1.527 177.514 176.117 -0.217 0.000 1.184 109 I CA 2.059 63.168 61.300 -0.318 0.000 1.451 109 I CB -0.227 37.448 38.000 -0.542 0.000 1.089 109 I HN 0.401 nan 8.210 nan 0.000 0.441 110 D N 2.221 122.462 120.400 -0.264 0.000 2.312 110 D HA 0.148 4.786 4.640 -0.003 0.000 0.211 110 D C 1.093 177.387 176.300 -0.011 0.000 0.964 110 D CA 0.790 54.694 54.000 -0.161 0.000 0.877 110 D CB 0.063 40.557 40.800 -0.511 0.000 0.924 110 D HN 0.530 nan 8.370 nan 0.000 0.515 111 A N 0.897 123.710 122.820 -0.012 0.000 2.396 111 A HA 0.285 4.604 4.320 -0.003 0.000 0.279 111 A C 0.155 177.789 177.584 0.083 0.000 1.165 111 A CA -0.101 51.927 52.037 -0.015 0.000 0.824 111 A CB 0.317 19.311 19.000 -0.010 0.000 1.100 111 A HN -0.058 nan 8.150 nan 0.000 0.516 112 Q N 0.761 120.526 119.800 -0.058 0.000 2.544 112 Q HA 0.262 4.601 4.340 -0.003 0.000 0.291 112 Q C -0.494 175.302 176.000 -0.339 0.000 1.068 112 Q CA -0.759 55.038 55.803 -0.010 0.000 0.785 112 Q CB 1.561 30.339 28.738 0.067 0.000 1.481 112 Q HN 0.937 nan 8.270 nan 0.000 0.430 113 E N 0.932 120.921 120.200 -0.352 0.000 2.558 113 E HA -0.063 4.285 4.350 -0.003 0.000 0.255 113 E C -0.687 175.579 176.600 -0.557 0.000 0.968 113 E CA 0.259 56.247 56.400 -0.686 0.000 0.939 113 E CB 0.031 29.343 29.700 -0.648 0.000 0.921 113 E HN 0.465 nan 8.360 nan 0.000 0.477 114 F N 1.624 121.425 119.950 -0.249 0.000 2.840 114 F HA -0.266 4.259 4.527 -0.003 0.000 0.310 114 F C 0.156 175.864 175.800 -0.154 0.000 0.688 114 F CA 1.093 58.963 58.000 -0.217 0.000 1.286 114 F CB -2.118 36.613 39.000 -0.449 0.000 1.612 114 F HN 0.586 nan 8.300 nan 0.000 0.335 115 N N -0.035 118.629 118.700 -0.060 0.000 2.751 115 N HA 0.344 5.082 4.740 -0.003 0.000 0.234 115 N C 0.462 175.874 175.510 -0.164 0.000 1.403 115 N CA -0.156 52.857 53.050 -0.061 0.000 0.747 115 N CB 0.262 38.784 38.487 0.058 0.000 1.326 115 N HN -0.037 nan 8.380 nan 0.000 0.532 116 M N -0.001 119.434 119.600 -0.274 0.000 2.509 116 M HA 0.265 4.743 4.480 -0.003 0.000 0.250 116 M C 0.145 176.278 176.300 -0.278 0.000 1.132 116 M CA 0.190 55.247 55.300 -0.404 0.000 1.080 116 M CB -0.089 32.094 32.600 -0.695 0.000 1.408 116 M HN 0.118 nan 8.290 nan 0.000 0.484 117 V N 2.188 121.995 119.914 -0.179 0.000 2.486 117 V HA -0.102 4.016 4.120 -0.003 0.000 0.290 117 V C 1.512 177.524 176.094 -0.137 0.000 0.991 117 V CA 0.365 62.590 62.300 -0.124 0.000 1.142 117 V CB -0.196 31.618 31.823 -0.014 0.000 0.926 117 V HN 0.442 nan 8.190 nan 0.000 0.472 118 S N 3.278 118.714 115.700 -0.440 0.000 2.440 118 S HA -0.150 4.318 4.470 -0.003 0.000 0.238 118 S C 1.286 175.571 174.600 -0.524 0.000 1.010 118 S CA 1.458 59.214 58.200 -0.740 0.000 0.972 118 S CB -0.243 61.860 63.200 -1.828 0.000 0.774 118 S HN 1.046 nan 8.310 nan 0.000 0.501 119 D N -1.168 119.095 120.400 -0.228 0.000 2.462 119 D HA 0.026 4.664 4.640 -0.003 0.000 0.221 119 D C -0.234 176.110 176.300 0.073 0.000 1.173 119 D CA -0.409 53.550 54.000 -0.068 0.000 0.831 119 D CB -0.571 40.382 40.800 0.255 0.000 1.001 119 D HN 0.376 nan 8.370 nan 0.000 0.499 120 Y N 1.431 121.766 120.300 0.059 0.000 2.783 120 Y HA 0.193 4.741 4.550 -0.003 0.000 0.382 120 Y C -0.524 175.534 175.900 0.263 0.000 1.076 120 Y CA -0.980 57.215 58.100 0.158 0.000 1.530 120 Y CB -0.454 38.120 38.460 0.190 0.000 1.546 120 Y HN -0.193 nan 8.280 nan 0.000 0.537 121 Y N 0.293 120.647 120.300 0.091 0.000 2.480 121 Y HA 0.086 4.634 4.550 -0.003 0.000 0.338 121 Y C 1.657 177.558 175.900 0.003 0.000 1.220 121 Y CA 0.016 58.164 58.100 0.078 0.000 1.430 121 Y CB 0.887 39.394 38.460 0.080 0.000 1.311 121 Y HN 0.439 nan 8.280 nan 0.000 0.575 122 T N -2.661 111.967 114.554 0.123 0.000 3.009 122 T HA 0.181 4.530 4.350 -0.003 0.000 0.267 122 T C 0.770 175.212 174.700 -0.431 0.000 0.942 122 T CA 0.032 62.020 62.100 -0.186 0.000 0.883 122 T CB -0.293 68.400 68.868 -0.291 0.000 1.192 122 T HN 0.344 nan 8.240 nan 0.000 0.524 123 F N 1.985 121.961 119.950 0.043 0.000 2.577 123 F HA 0.303 4.828 4.527 -0.003 0.000 0.276 123 F C 2.650 178.496 175.800 0.077 0.000 1.032 123 F CA 0.420 58.445 58.000 0.042 0.000 1.297 123 F CB 0.156 39.126 39.000 -0.051 0.000 1.061 123 F HN 0.217 nan 8.300 nan 0.000 0.680 124 S N 0.458 116.287 115.700 0.215 0.000 2.489 124 S HA -0.078 4.390 4.470 -0.003 0.000 0.228 124 S C 0.927 175.769 174.600 0.404 0.000 0.995 124 S CA 0.602 58.937 58.200 0.225 0.000 0.934 124 S CB -0.891 62.345 63.200 0.060 0.000 0.771 124 S HN 0.408 nan 8.310 nan 0.000 0.522 125 N N 1.044 119.959 118.700 0.359 0.000 3.052 125 N HA 0.031 4.769 4.740 -0.003 0.000 0.302 125 N C 0.402 175.966 175.510 0.089 0.000 1.332 125 N CA -0.685 52.524 53.050 0.264 0.000 1.129 125 N CB -0.815 37.806 38.487 0.224 0.000 1.436 125 N HN 0.472 nan 8.380 nan 0.000 0.536 126 Y N 1.942 122.306 120.300 0.107 0.000 2.151 126 Y HA -0.260 4.288 4.550 -0.003 0.000 0.284 126 Y C 1.438 177.343 175.900 0.009 0.000 1.166 126 Y CA 1.881 60.065 58.100 0.139 0.000 1.163 126 Y CB -0.197 38.395 38.460 0.220 0.000 0.974 126 Y HN 0.179 nan 8.280 nan 0.000 0.511 127 N N 0.332 118.993 118.700 -0.064 0.000 2.166 127 N HA -0.218 4.520 4.740 -0.003 0.000 0.186 127 N C 1.825 177.133 175.510 -0.337 0.000 1.019 127 N CA 1.586 54.510 53.050 -0.210 0.000 0.856 127 N CB -0.577 37.781 38.487 -0.215 0.000 0.993 127 N HN 0.514 nan 8.380 nan 0.000 0.426 128 Q N 1.102 120.675 119.800 -0.379 0.000 2.050 128 Q HA 0.034 4.372 4.340 -0.003 0.000 0.202 128 Q C 2.087 177.502 176.000 -0.975 0.000 0.980 128 Q CA 1.142 56.622 55.803 -0.538 0.000 0.840 128 Q CB -0.328 28.138 28.738 -0.454 0.000 0.898 128 Q HN 0.350 nan 8.270 nan 0.000 0.424 129 L N 0.257 120.937 121.223 -0.906 0.000 2.046 129 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 129 L C 2.618 178.973 176.870 -0.859 0.000 1.077 129 L CA 1.693 55.883 54.840 -1.083 0.000 0.747 129 L CB -0.579 40.837 42.059 -1.071 0.000 0.896 129 L HN 0.262 nan 8.230 nan 0.000 0.432 130 K N -0.674 119.396 120.400 -0.549 0.000 2.097 130 K HA -0.242 4.077 4.320 -0.003 0.000 0.206 130 K C 2.319 178.865 176.600 -0.089 0.000 1.049 130 K CA 1.329 57.505 56.287 -0.186 0.000 0.933 130 K CB -0.161 32.179 32.500 -0.265 0.000 0.717 130 K HN 0.096 nan 8.250 nan 0.000 0.442 131 Y N 0.731 120.851 120.300 -0.300 0.000 2.181 131 Y HA -0.226 4.322 4.550 -0.003 0.000 0.288 131 Y C 1.741 177.640 175.900 -0.002 0.000 1.146 131 Y CA 1.208 59.223 58.100 -0.142 0.000 1.164 131 Y CB -0.410 37.967 38.460 -0.137 0.000 0.982 131 Y HN 0.006 nan 8.280 nan 0.000 0.515 132 F N -1.007 118.882 119.950 -0.102 0.000 2.091 132 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 132 F C 2.601 178.216 175.800 -0.308 0.000 1.103 132 F CA 1.262 59.142 58.000 -0.200 0.000 1.228 132 F CB -1.600 37.289 39.000 -0.184 0.000 0.984 132 F HN -0.141 nan 8.300 nan 0.000 0.477 133 V N 0.113 119.999 119.914 -0.046 0.000 2.358 133 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 133 V C 2.123 178.155 176.094 -0.103 0.000 1.047 133 V CA 1.971 64.217 62.300 -0.090 0.000 1.035 133 V CB -0.587 31.235 31.823 -0.003 0.000 0.658 133 V HN 0.181 nan 8.190 nan 0.000 0.452 134 D N 0.165 120.524 120.400 -0.069 0.000 2.104 134 D HA -0.153 4.486 4.640 -0.003 0.000 0.194 134 D C 2.081 178.294 176.300 -0.145 0.000 0.994 134 D CA 1.460 55.419 54.000 -0.068 0.000 0.830 134 D CB -0.240 40.568 40.800 0.013 0.000 0.959 134 D HN 0.387 nan 8.370 nan 0.000 0.452 135 I N 1.232 121.653 120.570 -0.248 0.000 2.127 135 I HA -0.305 3.863 4.170 -0.003 0.000 0.241 135 I C 2.518 178.487 176.117 -0.246 0.000 1.075 135 I CA 1.267 62.406 61.300 -0.268 0.000 1.334 135 I CB -0.253 37.573 38.000 -0.291 0.000 1.040 135 I HN -0.064 nan 8.210 nan 0.000 0.405 136 A N 0.568 123.172 122.820 -0.361 0.000 1.883 136 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 136 A C 2.367 179.827 177.584 -0.207 0.000 1.186 136 A CA 1.481 53.292 52.037 -0.378 0.000 0.624 136 A CB -0.479 18.251 19.000 -0.451 0.000 0.822 136 A HN 0.253 nan 8.150 nan 0.000 0.444 137 R N -0.038 120.370 120.500 -0.154 0.000 2.096 137 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 137 R C 2.000 178.249 176.300 -0.084 0.000 1.127 137 R CA 1.536 57.575 56.100 -0.101 0.000 0.968 137 R CB -0.559 29.698 30.300 -0.071 0.000 0.861 137 R HN 0.608 nan 8.270 nan 0.000 0.440 138 K N 0.273 120.622 120.400 -0.085 0.000 2.097 138 K HA -0.019 4.300 4.320 -0.003 0.000 0.205 138 K C 2.196 178.759 176.600 -0.060 0.000 1.050 138 K CA 0.928 57.178 56.287 -0.062 0.000 0.938 138 K CB -0.110 32.357 32.500 -0.056 0.000 0.718 138 K HN 0.133 nan 8.250 nan 0.000 0.442 139 I N 1.072 121.596 120.570 -0.077 0.000 2.179 139 I HA -0.286 3.883 4.170 -0.003 0.000 0.242 139 I C 2.617 178.692 176.117 -0.070 0.000 1.088 139 I CA 1.316 62.579 61.300 -0.062 0.000 1.357 139 I CB -0.252 37.710 38.000 -0.064 0.000 1.051 139 I HN 0.304 nan 8.210 nan 0.000 0.409 140 E N 1.464 121.613 120.200 -0.085 0.000 2.085 140 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 140 E C 2.238 178.800 176.600 -0.062 0.000 0.994 140 E CA 1.475 57.826 56.400 -0.080 0.000 0.801 140 E CB 0.031 29.680 29.700 -0.084 0.000 0.743 140 E HN 0.346 nan 8.360 nan 0.000 0.453 141 K N 0.160 120.528 120.400 -0.054 0.000 2.007 141 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 141 K C 2.201 178.779 176.600 -0.036 0.000 1.047 141 K CA 1.208 57.470 56.287 -0.041 0.000 0.937 141 K CB 0.005 32.483 32.500 -0.036 0.000 0.718 141 K HN 0.190 nan 8.250 nan 0.000 0.438 142 L N -0.177 121.025 121.223 -0.035 0.000 2.298 142 L HA 0.080 4.418 4.340 -0.003 0.000 0.209 142 L C 0.396 177.248 176.870 -0.029 0.000 1.084 142 L CA 0.271 55.095 54.840 -0.027 0.000 0.816 142 L CB 0.504 42.551 42.059 -0.020 0.000 0.967 142 L HN -0.007 nan 8.230 nan 0.000 0.460 143 S N -0.590 115.088 115.700 -0.037 0.000 2.512 143 S HA 0.203 4.671 4.470 -0.003 0.000 0.161 143 S C -1.915 172.647 174.600 -0.062 0.000 1.383 143 S CA -0.641 57.533 58.200 -0.043 0.000 1.248 143 S CB 0.750 63.930 63.200 -0.032 0.000 1.488 143 S HN -0.007 nan 8.310 nan 0.000 0.382 144 P HA -0.187 nan 4.420 nan 0.000 0.219 144 P C 0.687 177.916 177.300 -0.118 0.000 1.144 144 P CA 1.277 64.324 63.100 -0.088 0.000 0.806 144 P CB 0.121 31.776 31.700 -0.076 0.000 0.771 145 K N -0.884 119.449 120.400 -0.112 0.000 2.393 145 K HA 0.239 4.558 4.320 -0.003 0.000 0.193 145 K C 1.178 177.667 176.600 -0.185 0.000 1.026 145 K CA -0.173 56.027 56.287 -0.145 0.000 1.064 145 K CB 0.102 32.540 32.500 -0.103 0.000 0.833 145 K HN 0.084 nan 8.250 nan 0.000 0.521 146 A N 0.888 123.620 122.820 -0.146 0.000 2.425 146 A HA 0.109 4.428 4.320 -0.003 0.000 0.242 146 A C -0.950 176.562 177.584 -0.121 0.000 1.077 146 A CA -0.080 51.872 52.037 -0.141 0.000 0.781 146 A CB 0.068 19.032 19.000 -0.060 0.000 1.020 146 A HN 0.242 nan 8.150 nan 0.000 0.494 147 W N -0.041 121.131 121.300 -0.212 0.000 2.365 147 W HA 0.461 5.119 4.660 -0.003 0.000 0.316 147 W C -0.367 176.244 176.519 0.153 0.000 1.164 147 W CA 0.375 57.729 57.345 0.016 0.000 1.204 147 W CB 0.856 30.427 29.460 0.183 0.000 1.213 147 W HN 0.607 nan 8.180 nan 0.000 0.539 148 Y N 4.582 125.028 120.300 0.243 0.000 2.367 148 Y HA 0.510 5.058 4.550 -0.003 0.000 0.342 148 Y C -1.207 174.819 175.900 0.210 0.000 0.979 148 Y CA -0.888 57.303 58.100 0.151 0.000 1.161 148 Y CB 0.367 38.836 38.460 0.015 0.000 1.155 148 Y HN 0.179 nan 8.280 nan 0.000 0.503 149 L N 6.590 127.678 121.223 -0.225 0.000 2.294 149 L HA 0.392 4.730 4.340 -0.003 0.000 0.283 149 L C -0.434 176.188 176.870 -0.413 0.000 1.015 149 L CA -0.361 54.403 54.840 -0.126 0.000 0.831 149 L CB 1.534 43.755 42.059 0.269 0.000 1.217 149 L HN 0.658 nan 8.230 nan 0.000 0.420 150 Q N 1.810 121.322 119.800 -0.481 0.000 2.314 150 Q HA 0.616 4.954 4.340 -0.003 0.000 0.259 150 Q C 0.150 176.059 176.000 -0.152 0.000 0.951 150 Q CA -0.064 55.452 55.803 -0.480 0.000 0.909 150 Q CB 1.625 30.028 28.738 -0.559 0.000 1.236 150 Q HN 0.820 nan 8.270 nan 0.000 0.444 151 A N 3.499 126.228 122.820 -0.152 0.000 2.055 151 A HA 0.422 4.740 4.320 -0.003 0.000 0.205 151 A C 0.751 178.260 177.584 -0.126 0.000 1.235 151 A CA 0.561 52.559 52.037 -0.065 0.000 0.822 151 A CB 0.035 18.835 19.000 -0.333 0.000 0.903 151 A HN 0.749 nan 8.150 nan 0.000 0.473 152 A N 0.655 123.362 122.820 -0.189 0.000 2.483 152 A HA 0.395 4.713 4.320 -0.003 0.000 0.238 152 A C 0.009 177.558 177.584 -0.059 0.000 1.070 152 A CA -0.091 51.900 52.037 -0.078 0.000 0.770 152 A CB -0.298 18.728 19.000 0.044 0.000 1.008 152 A HN 0.651 nan 8.150 nan 0.000 0.497 153 N N 1.489 120.185 118.700 -0.006 0.000 2.508 153 N HA 0.480 5.218 4.740 -0.003 0.000 0.285 153 N C -2.708 172.763 175.510 -0.064 0.000 1.144 153 N CA -1.313 51.633 53.050 -0.173 0.000 0.978 153 N CB 1.215 39.594 38.487 -0.180 0.000 1.180 153 N HN 0.509 nan 8.380 nan 0.000 0.484 154 P HA 0.161 nan 4.420 nan 0.000 0.293 154 P C 0.183 177.260 177.300 -0.372 0.000 1.300 154 P CA -0.104 62.446 63.100 -0.918 0.000 0.792 154 P CB 1.111 32.279 31.700 -0.886 0.000 0.925 155 I N 2.869 123.281 120.570 -0.264 0.000 2.202 155 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 155 I C 2.133 178.307 176.117 0.094 0.000 1.091 155 I CA 1.260 62.523 61.300 -0.061 0.000 1.368 155 I CB -0.509 37.488 38.000 -0.005 0.000 1.058 155 I HN 0.245 nan 8.210 nan 0.000 0.410 156 F N 2.343 122.340 119.950 0.077 0.000 2.010 156 F HA -0.256 4.269 4.527 -0.003 0.000 0.296 156 F C 2.413 178.237 175.800 0.040 0.000 1.146 156 F CA 1.997 60.049 58.000 0.086 0.000 1.181 156 F CB -0.762 38.341 39.000 0.172 0.000 0.965 156 F HN -0.012 nan 8.300 nan 0.000 0.480 157 E N 0.094 120.194 120.200 -0.167 0.000 2.058 157 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 157 E C 2.493 179.001 176.600 -0.152 0.000 0.997 157 E CA 1.505 57.725 56.400 -0.300 0.000 0.801 157 E CB -1.150 28.405 29.700 -0.241 0.000 0.746 157 E HN 0.546 nan 8.360 nan 0.000 0.450 158 G N -0.438 108.344 108.800 -0.031 0.000 2.421 158 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 158 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 158 G C 1.682 176.541 174.900 -0.068 0.000 1.171 158 G CA 1.429 46.563 45.100 0.056 0.000 0.775 158 G HN 0.272 nan 8.290 nan 0.000 0.543 159 T N 0.805 115.315 114.554 -0.074 0.000 2.821 159 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 159 T C 2.628 177.320 174.700 -0.014 0.000 1.046 159 T CA 1.669 63.752 62.100 -0.028 0.000 1.139 159 T CB -0.379 68.484 68.868 -0.009 0.000 0.871 159 T HN 0.275 nan 8.240 nan 0.000 0.454 160 T N 2.478 117.016 114.554 -0.026 0.000 2.777 160 T HA -0.019 4.329 4.350 -0.003 0.000 0.266 160 T C 1.902 176.566 174.700 -0.061 0.000 1.040 160 T CA 0.835 62.912 62.100 -0.039 0.000 1.141 160 T CB -0.447 68.345 68.868 -0.127 0.000 0.868 160 T HN 0.152 nan 8.240 nan 0.000 0.444 161 L N 1.460 122.627 121.223 -0.093 0.000 1.989 161 L HA -0.059 4.279 4.340 -0.003 0.000 0.211 161 L C 2.437 179.264 176.870 -0.072 0.000 1.071 161 L CA 1.654 56.438 54.840 -0.092 0.000 0.749 161 L CB -0.901 41.059 42.059 -0.165 0.000 0.890 161 L HN 0.065 nan 8.230 nan 0.000 0.431 162 V N 0.042 119.906 119.914 -0.083 0.000 2.255 162 V HA -0.327 3.791 4.120 -0.003 0.000 0.247 162 V C 2.743 178.786 176.094 -0.086 0.000 1.051 162 V CA 2.339 64.570 62.300 -0.115 0.000 1.018 162 V CB -1.391 30.322 31.823 -0.183 0.000 0.641 162 V HN 0.797 nan 8.190 nan 0.000 0.445 163 T N -1.517 113.006 114.554 -0.051 0.000 2.915 163 T HA -0.212 4.136 4.350 -0.003 0.000 0.269 163 T C 1.923 176.604 174.700 -0.032 0.000 1.071 163 T CA 1.290 63.367 62.100 -0.038 0.000 1.132 163 T CB -0.355 68.506 68.868 -0.012 0.000 0.878 163 T HN 0.411 nan 8.240 nan 0.000 0.479 164 R N 0.889 121.373 120.500 -0.026 0.000 2.153 164 R HA 0.051 4.389 4.340 -0.003 0.000 0.218 164 R C 2.690 178.980 176.300 -0.017 0.000 1.072 164 R CA 1.580 57.671 56.100 -0.015 0.000 0.990 164 R CB -0.138 30.159 30.300 -0.006 0.000 0.889 164 R HN 0.707 nan 8.270 nan 0.000 0.452 165 T N -3.855 110.683 114.554 -0.027 0.000 2.969 165 T HA 0.207 4.555 4.350 -0.003 0.000 0.250 165 T C 0.475 175.150 174.700 -0.042 0.000 1.021 165 T CA -0.205 61.881 62.100 -0.022 0.000 1.003 165 T CB 0.576 69.444 68.868 -0.001 0.000 1.040 165 T HN -0.182 nan 8.240 nan 0.000 0.492 166 V N 3.996 123.870 119.914 -0.067 0.000 2.487 166 V HA 0.481 4.599 4.120 -0.003 0.000 0.298 166 V C -2.399 173.641 176.094 -0.090 0.000 1.028 166 V CA -2.166 60.083 62.300 -0.085 0.000 0.860 166 V CB 1.973 33.722 31.823 -0.123 0.000 0.991 166 V HN 0.170 nan 8.190 nan 0.000 0.427 167 P HA 0.256 nan 4.420 nan 0.000 0.226 167 P C -0.482 176.748 177.300 -0.117 0.000 1.783 167 P CA 0.252 63.299 63.100 -0.089 0.000 0.980 167 P CB -0.291 31.366 31.700 -0.072 0.000 1.967 168 I N -2.910 117.578 120.570 -0.136 0.000 3.108 168 I HA 0.567 4.736 4.170 -0.003 0.000 0.312 168 I C -0.488 175.499 176.117 -0.216 0.000 1.095 168 I CA -1.995 59.201 61.300 -0.174 0.000 1.000 168 I CB 2.229 40.137 38.000 -0.153 0.000 1.229 168 I HN -0.298 nan 8.210 nan 0.000 0.454 169 K N 2.284 122.473 120.400 -0.352 0.000 2.297 169 K HA 0.685 5.003 4.320 -0.003 0.000 0.286 169 K C -0.636 175.844 176.600 -0.199 0.000 1.053 169 K CA -0.273 55.680 56.287 -0.556 0.000 0.940 169 K CB 1.297 32.949 32.500 -1.414 0.000 1.019 169 K HN 0.748 nan 8.250 nan 0.000 0.475 170 A N 2.443 125.257 122.820 -0.010 0.000 2.486 170 A HA 0.685 5.004 4.320 -0.003 0.000 0.300 170 A C -1.548 176.144 177.584 0.180 0.000 1.048 170 A CA -0.735 51.428 52.037 0.210 0.000 0.696 170 A CB 1.907 21.036 19.000 0.214 0.000 1.278 170 A HN 0.463 nan 8.150 nan 0.000 0.405 171 V N 0.839 120.808 119.914 0.091 0.000 3.087 171 V HA 0.884 5.002 4.120 -0.003 0.000 0.306 171 V C 0.055 175.935 176.094 -0.357 0.000 1.187 171 V CA 0.341 62.531 62.300 -0.184 0.000 0.999 171 V CB 2.327 33.905 31.823 -0.409 0.000 1.049 171 V HN 1.690 nan 8.190 nan 0.000 0.431 172 G N 3.327 111.871 108.800 -0.428 0.000 2.416 172 G HA2 0.733 4.691 3.960 -0.003 0.000 0.329 172 G HA3 0.733 4.691 3.960 -0.003 0.000 0.329 172 G C -1.638 172.945 174.900 -0.529 0.000 1.173 172 G CA -0.336 44.555 45.100 -0.349 0.000 0.929 172 G HN 0.483 nan 8.290 nan 0.000 0.475 176 G N 1.903 110.759 108.800 0.093 0.000 2.505 176 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.220 176 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.220 176 G C 1.524 176.362 174.900 -0.104 0.000 1.145 176 G CA 1.542 46.652 45.100 0.017 0.000 0.761 176 G HN 0.728 nan 8.290 nan 0.000 0.571 177 H N -1.155 117.882 119.070 -0.053 0.000 2.518 177 H HA -0.121 4.433 4.556 -0.003 0.000 0.294 177 H C 1.839 176.993 175.328 -0.290 0.000 1.083 177 H CA 1.177 57.147 56.048 -0.131 0.000 1.264 177 H CB -0.795 28.956 29.762 -0.019 0.000 1.370 177 H HN 0.442 nan 8.280 nan 0.000 0.560 178 Y N 2.066 121.815 120.300 -0.918 0.000 2.651 178 Y HA 0.000 4.548 4.550 -0.003 0.000 0.296 178 Y C 2.769 178.391 175.900 -0.464 0.000 1.150 178 Y CA 0.745 58.400 58.100 -0.742 0.000 1.348 178 Y CB -0.523 37.397 38.460 -0.901 0.000 0.983 178 Y HN 0.435 nan 8.280 nan 0.000 0.555 179 G N -0.884 107.744 108.800 -0.287 0.000 2.470 179 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.220 179 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.220 179 G C 1.796 176.468 174.900 -0.382 0.000 1.121 179 G CA 1.140 46.085 45.100 -0.258 0.000 0.766 179 G HN 0.313 nan 8.290 nan 0.000 0.553 180 V N 1.121 120.714 119.914 -0.536 0.000 2.343 180 V HA -0.205 3.914 4.120 -0.003 0.000 0.247 180 V C 2.920 178.650 176.094 -0.607 0.000 1.051 180 V CA 1.721 63.599 62.300 -0.704 0.000 1.036 180 V CB -0.368 30.775 31.823 -1.134 0.000 0.654 180 V HN 0.271 nan 8.190 nan 0.000 0.451 181 M N -0.342 118.927 119.600 -0.550 0.000 2.159 181 M HA -0.176 4.303 4.480 -0.003 0.000 0.263 181 M C 2.160 178.304 176.300 -0.261 0.000 1.063 181 M CA 1.605 56.678 55.300 -0.378 0.000 1.110 181 M CB -1.288 31.123 32.600 -0.315 0.000 1.374 181 M HN 0.553 nan 8.290 nan 0.000 0.411 182 E N 0.496 120.554 120.200 -0.238 0.000 2.077 182 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 182 E C 2.045 178.493 176.600 -0.253 0.000 0.989 182 E CA 1.162 57.450 56.400 -0.186 0.000 0.800 182 E CB -0.040 29.573 29.700 -0.145 0.000 0.746 182 E HN 0.488 nan 8.360 nan 0.000 0.452 183 I N 0.401 120.764 120.570 -0.345 0.000 2.179 183 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 183 I C 2.418 178.354 176.117 -0.302 0.000 1.088 183 I CA 0.709 61.761 61.300 -0.412 0.000 1.357 183 I CB -0.189 37.473 38.000 -0.563 0.000 1.051 183 I HN 0.073 nan 8.210 nan 0.000 0.409 184 V N 0.821 120.578 119.914 -0.261 0.000 2.255 184 V HA -0.316 3.802 4.120 -0.003 0.000 0.247 184 V C 2.370 178.389 176.094 -0.125 0.000 1.051 184 V CA 2.132 64.349 62.300 -0.138 0.000 1.018 184 V CB -0.655 31.090 31.823 -0.130 0.000 0.641 184 V HN 0.437 nan 8.190 nan 0.000 0.445 185 E N -0.163 119.959 120.200 -0.130 0.000 2.051 185 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 185 E C 2.301 178.852 176.600 -0.082 0.000 0.991 185 E CA 1.241 57.589 56.400 -0.087 0.000 0.799 185 E CB -0.184 29.474 29.700 -0.070 0.000 0.748 185 E HN 0.532 nan 8.360 nan 0.000 0.449 186 K N 0.390 120.709 120.400 -0.136 0.000 2.209 186 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 186 K C 1.955 178.498 176.600 -0.094 0.000 1.048 186 K CA 0.773 56.981 56.287 -0.131 0.000 0.940 186 K CB -0.010 32.300 32.500 -0.315 0.000 0.729 186 K HN 0.225 nan 8.250 nan 0.000 0.451 187 L N -0.046 121.098 121.223 -0.131 0.000 2.554 187 L HA 0.068 4.407 4.340 -0.003 0.000 0.226 187 L C 0.994 177.833 176.870 -0.051 0.000 1.137 187 L CA 0.413 55.219 54.840 -0.058 0.000 0.863 187 L CB -0.350 41.663 42.059 -0.076 0.000 0.985 187 L HN 0.383 nan 8.230 nan 0.000 0.451 188 G N 1.167 109.934 108.800 -0.056 0.000 2.182 188 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.248 188 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.248 188 G C 0.039 174.886 174.900 -0.089 0.000 1.042 188 G CA -0.103 44.971 45.100 -0.043 0.000 0.775 188 G HN 0.243 nan 8.290 nan 0.000 0.501 189 L N -0.663 120.470 121.223 -0.151 0.000 2.379 189 L HA 0.578 4.916 4.340 -0.003 0.000 0.269 189 L C 0.631 177.491 176.870 -0.016 0.000 1.084 189 L CA -0.970 53.730 54.840 -0.233 0.000 0.802 189 L CB 0.990 42.766 42.059 -0.472 0.000 1.175 189 L HN 0.094 nan 8.230 nan 0.000 0.448 190 E N 1.486 121.779 120.200 0.155 0.000 2.217 190 E HA -0.017 4.331 4.350 -0.003 0.000 0.279 190 E C 0.599 177.310 176.600 0.185 0.000 1.068 190 E CA -0.132 56.370 56.400 0.170 0.000 0.882 190 E CB 0.885 30.700 29.700 0.192 0.000 1.039 190 E HN 0.402 nan 8.360 nan 0.000 0.418 191 E N 3.470 123.732 120.200 0.105 0.000 2.097 191 E HA -0.258 4.090 4.350 -0.003 0.000 0.196 191 E C 1.421 178.100 176.600 0.133 0.000 1.000 191 E CA 1.239 57.701 56.400 0.104 0.000 0.804 191 E CB 0.227 29.959 29.700 0.054 0.000 0.740 191 E HN 0.627 nan 8.360 nan 0.000 0.454 192 E N 0.431 120.690 120.200 0.099 0.000 2.409 192 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 192 E C 1.077 177.716 176.600 0.064 0.000 1.024 192 E CA 0.802 57.245 56.400 0.073 0.000 0.861 192 E CB -0.244 29.480 29.700 0.041 0.000 0.788 192 E HN 0.182 nan 8.360 nan 0.000 0.521 193 K N 0.633 121.092 120.400 0.098 0.000 2.374 193 K HA 0.215 4.533 4.320 -0.003 0.000 0.196 193 K C -0.101 176.567 176.600 0.112 0.000 1.023 193 K CA -0.097 56.198 56.287 0.012 0.000 1.103 193 K CB 1.242 33.646 32.500 -0.161 0.000 0.848 193 K HN -0.097 nan 8.250 nan 0.000 0.528 194 V N 2.197 122.252 119.914 0.236 0.000 2.407 194 V HA 0.093 4.211 4.120 -0.003 0.000 0.278 194 V C -0.607 175.639 176.094 0.253 0.000 1.037 194 V CA -0.824 61.657 62.300 0.301 0.000 0.900 194 V CB 1.318 33.361 31.823 0.366 0.000 0.983 194 V HN 0.097 nan 8.190 nan 0.000 0.459 195 D N 6.424 126.937 120.400 0.188 0.000 2.427 195 D HA 0.339 4.977 4.640 -0.003 0.000 0.226 195 D C -0.580 175.831 176.300 0.184 0.000 1.076 195 D CA -0.476 53.574 54.000 0.083 0.000 0.849 195 D CB 0.579 41.391 40.800 0.021 0.000 1.052 195 D HN 0.538 nan 8.370 nan 0.000 0.515 196 W N 2.890 124.230 121.300 0.068 0.000 2.902 196 W HA 0.684 5.342 4.660 -0.003 0.000 0.346 196 W C -1.294 175.244 176.519 0.033 0.000 1.139 196 W CA -1.115 56.275 57.345 0.075 0.000 1.139 196 W CB 0.851 30.339 29.460 0.047 0.000 1.439 196 W HN 0.315 nan 8.180 nan 0.000 0.558 197 Q N 1.597 121.576 119.800 0.299 0.000 2.391 197 Q HA 0.542 4.880 4.340 -0.003 0.000 0.279 197 Q C -1.561 174.636 176.000 0.328 0.000 1.028 197 Q CA -0.641 55.242 55.803 0.135 0.000 0.836 197 Q CB 3.241 31.992 28.738 0.022 0.000 1.414 197 Q HN 0.565 nan 8.270 nan 0.000 0.397 198 V N -1.147 118.941 119.914 0.289 0.000 3.001 198 V HA 1.096 5.214 4.120 -0.003 0.000 0.314 198 V C -1.223 174.956 176.094 0.140 0.000 1.099 198 V CA -0.277 62.160 62.300 0.227 0.000 0.989 198 V CB 1.585 33.543 31.823 0.226 0.000 1.040 198 V HN 0.940 nan 8.190 nan 0.000 0.434 199 A N 0.666 123.565 122.820 0.132 0.000 2.605 199 A HA 1.049 5.367 4.320 -0.003 0.000 0.294 199 A C -0.040 177.623 177.584 0.132 0.000 1.062 199 A CA 0.140 52.233 52.037 0.093 0.000 0.682 199 A CB 1.259 20.295 19.000 0.061 0.000 1.278 199 A HN 2.741 nan 8.150 nan 0.000 0.410 200 G N -1.043 107.803 108.800 0.077 0.000 2.439 200 G HA2 0.599 4.557 3.960 -0.003 0.000 0.186 200 G HA3 0.599 4.557 3.960 -0.003 0.000 0.186 200 G C -0.547 174.326 174.900 -0.045 0.000 1.260 200 G CA 0.809 45.961 45.100 0.086 0.000 1.020 200 G HN 2.260 nan 8.290 nan 0.000 0.470 201 V N -1.435 118.402 119.914 -0.129 0.000 3.113 201 V HA 0.760 4.879 4.120 -0.003 0.000 0.316 201 V C 0.606 176.563 176.094 -0.228 0.000 1.125 201 V CA -0.676 61.391 62.300 -0.387 0.000 1.026 201 V CB 1.604 32.788 31.823 -1.065 0.000 1.080 201 V HN 1.044 nan 8.190 nan 0.000 0.444 202 N N 0.817 119.394 118.700 -0.204 0.000 2.412 202 N HA -0.047 4.691 4.740 -0.003 0.000 0.254 202 N C 0.501 176.001 175.510 -0.016 0.000 1.232 202 N CA 1.134 54.154 53.050 -0.049 0.000 0.880 202 N CB -0.248 38.244 38.487 0.008 0.000 1.076 202 N HN 1.047 nan 8.380 nan 0.000 0.458 203 H N 0.575 119.618 119.070 -0.045 0.000 2.861 203 H HA -0.174 4.381 4.556 -0.003 0.000 0.289 203 H C 0.400 175.668 175.328 -0.101 0.000 1.176 203 H CA 0.344 56.328 56.048 -0.106 0.000 1.146 203 H CB -1.242 28.380 29.762 -0.232 0.000 1.330 203 H HN 0.719 nan 8.280 nan 0.000 0.379 204 G N 0.690 109.499 108.800 0.015 0.000 5.102 204 G HA2 0.434 4.392 3.960 -0.003 0.000 0.212 204 G HA3 0.434 4.392 3.960 -0.003 0.000 0.212 204 G C 0.074 174.948 174.900 -0.044 0.000 0.832 204 G CA -0.035 45.103 45.100 0.063 0.000 0.718 204 G HN 0.363 nan 8.290 nan 0.000 0.506 205 I N -3.543 116.868 120.570 -0.265 0.000 2.648 205 I HA 0.943 5.111 4.170 -0.003 0.000 0.304 205 I C -0.919 174.866 176.117 -0.553 0.000 1.009 205 I CA -1.637 59.558 61.300 -0.175 0.000 1.114 205 I CB 1.670 39.637 38.000 -0.056 0.000 1.293 205 I HN -0.019 nan 8.210 nan 0.000 0.449 206 W N 3.725 124.964 121.300 -0.101 0.000 2.936 206 W HA 0.506 5.164 4.660 -0.004 0.000 0.338 206 W C -0.921 175.594 176.519 -0.006 0.000 1.121 206 W CA -0.784 56.506 57.345 -0.091 0.000 1.209 206 W CB 1.543 30.925 29.460 -0.131 0.000 1.420 206 W HN 0.319 nan 8.180 nan 0.000 0.516 207 L N 4.947 126.294 121.223 0.208 0.000 2.384 207 L HA 0.120 4.459 4.340 -0.003 0.000 0.258 207 L C 1.431 178.492 176.870 0.317 0.000 1.266 207 L CA 0.293 55.245 54.840 0.187 0.000 1.162 207 L CB -0.794 41.281 42.059 0.027 0.000 1.375 207 L HN 0.514 nan 8.230 nan 0.000 0.420 208 N N 2.739 121.598 118.700 0.265 0.000 2.381 208 N HA -0.145 4.593 4.740 -0.003 0.000 0.182 208 N C 0.535 176.203 175.510 0.263 0.000 1.025 208 N CA 0.542 53.733 53.050 0.236 0.000 0.888 208 N CB 0.158 38.731 38.487 0.143 0.000 0.965 208 N HN 0.560 nan 8.380 nan 0.000 0.438 209 R N -0.571 120.092 120.500 0.271 0.000 2.574 209 R HA 0.320 4.659 4.340 -0.003 0.000 0.288 209 R C -2.137 174.361 176.300 0.330 0.000 1.004 209 R CA -0.614 55.643 56.100 0.261 0.000 0.895 209 R CB 1.128 31.524 30.300 0.161 0.000 1.191 209 R HN 0.018 nan 8.270 nan 0.000 0.444 210 F N 5.043 125.023 119.950 0.050 0.000 2.941 210 F HA 0.492 5.017 4.527 -0.003 0.000 0.359 210 F C -1.458 174.313 175.800 -0.048 0.000 1.231 210 F CA -0.616 57.326 58.000 -0.095 0.000 1.089 210 F CB 0.894 39.566 39.000 -0.548 0.000 1.407 210 F HN 0.505 nan 8.300 nan 0.000 0.538 211 R N 3.741 124.228 120.500 -0.021 0.000 2.795 211 R HA 0.558 4.897 4.340 -0.003 0.000 0.275 211 R C -2.136 174.137 176.300 -0.045 0.000 0.981 211 R CA -1.190 54.849 56.100 -0.102 0.000 0.917 211 R CB 3.052 33.352 30.300 -0.000 0.000 1.202 211 R HN 0.523 nan 8.270 nan 0.000 0.469 212 Y N 1.122 121.295 120.300 -0.212 0.000 2.354 212 Y HA 0.195 4.744 4.550 -0.003 0.000 0.330 212 Y C -0.499 175.346 175.900 -0.092 0.000 1.011 212 Y CA -1.053 56.956 58.100 -0.152 0.000 1.099 212 Y CB 1.249 39.579 38.460 -0.216 0.000 1.179 212 Y HN 0.885 nan 8.280 nan 0.000 0.442 213 N N 4.187 122.614 118.700 -0.455 0.000 2.721 213 N HA -0.256 4.482 4.740 -0.003 0.000 0.249 213 N C 0.907 176.309 175.510 -0.180 0.000 1.072 213 N CA 0.940 53.761 53.050 -0.382 0.000 0.710 213 N CB -0.904 37.272 38.487 -0.518 0.000 0.993 213 N HN 1.309 nan 8.380 nan 0.000 0.547 214 G N -2.108 106.625 108.800 -0.112 0.000 2.253 214 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.251 214 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.251 214 G C 0.360 175.238 174.900 -0.036 0.000 0.998 214 G CA 0.285 45.349 45.100 -0.061 0.000 0.621 214 G HN 0.751 nan 8.290 nan 0.000 0.524 215 G N -0.428 108.350 108.800 -0.036 0.000 2.461 215 G HA2 0.505 4.463 3.960 -0.003 0.000 0.329 215 G HA3 0.505 4.463 3.960 -0.003 0.000 0.329 215 G C -0.180 174.709 174.900 -0.019 0.000 1.170 215 G CA 0.082 45.174 45.100 -0.013 0.000 0.935 215 G HN 0.479 nan 8.290 nan 0.000 0.492 216 N N 0.122 118.824 118.700 0.005 0.000 2.447 216 N HA 0.211 4.950 4.740 -0.003 0.000 0.263 216 N C 0.981 176.443 175.510 -0.080 0.000 1.226 216 N CA 0.402 53.458 53.050 0.010 0.000 0.906 216 N CB 1.389 39.932 38.487 0.095 0.000 1.060 216 N HN 0.449 nan 8.380 nan 0.000 0.468 217 A N 4.208 126.840 122.820 -0.315 0.000 2.267 217 A HA 0.050 4.368 4.320 -0.003 0.000 0.213 217 A C 1.226 178.570 177.584 -0.401 0.000 1.192 217 A CA 0.019 51.703 52.037 -0.589 0.000 0.851 217 A CB -0.406 17.760 19.000 -1.389 0.000 0.881 217 A HN 0.757 nan 8.150 nan 0.000 0.494 218 Y N 0.795 121.084 120.300 -0.018 0.000 2.256 218 Y HA -0.116 4.432 4.550 -0.003 0.000 0.288 218 Y C -0.541 175.457 175.900 0.164 0.000 1.155 218 Y CA 2.039 60.259 58.100 0.201 0.000 1.203 218 Y CB -1.321 37.301 38.460 0.270 0.000 0.980 218 Y HN 0.313 nan 8.280 nan 0.000 0.530 219 P HA -0.158 nan 4.420 nan 0.000 0.220 219 P C 1.426 178.817 177.300 0.152 0.000 1.148 219 P CA 1.470 64.680 63.100 0.184 0.000 0.803 219 P CB -0.074 31.697 31.700 0.119 0.000 0.782 220 L N -1.784 119.494 121.223 0.092 0.000 2.156 220 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 220 L C 2.244 179.216 176.870 0.171 0.000 1.095 220 L CA 0.799 55.685 54.840 0.077 0.000 0.770 220 L CB -0.843 41.187 42.059 -0.048 0.000 0.914 220 L HN 0.015 nan 8.230 nan 0.000 0.439 221 L N -0.286 121.070 121.223 0.222 0.000 2.109 221 L HA -0.134 4.205 4.340 -0.003 0.000 0.207 221 L C 1.932 179.011 176.870 0.350 0.000 1.086 221 L CA 1.742 56.740 54.840 0.264 0.000 0.760 221 L CB -0.569 41.612 42.059 0.204 0.000 0.910 221 L HN 0.128 nan 8.230 nan 0.000 0.437 222 D N -0.128 120.476 120.400 0.340 0.000 2.123 222 D HA -0.219 4.420 4.640 -0.003 0.000 0.196 222 D C 2.098 178.536 176.300 0.231 0.000 0.992 222 D CA 1.264 55.453 54.000 0.315 0.000 0.833 222 D CB -0.002 40.959 40.800 0.269 0.000 0.954 222 D HN 0.236 nan 8.370 nan 0.000 0.455 223 K N -0.051 120.471 120.400 0.202 0.000 2.026 223 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 223 K C 1.966 178.658 176.600 0.153 0.000 1.048 223 K CA 1.104 57.478 56.287 0.146 0.000 0.929 223 K CB -0.627 31.951 32.500 0.129 0.000 0.713 223 K HN 0.232 nan 8.250 nan 0.000 0.439 224 W N 0.816 122.153 121.300 0.062 0.000 2.358 224 W HA -0.123 4.535 4.660 -0.003 0.000 0.303 224 W C 1.521 178.077 176.519 0.061 0.000 1.208 224 W CA 1.857 59.234 57.345 0.054 0.000 1.274 224 W CB -0.157 29.331 29.460 0.046 0.000 1.138 224 W HN 0.065 nan 8.180 nan 0.000 0.515 225 I N 0.360 121.110 120.570 0.298 0.000 2.142 225 I HA -0.302 3.867 4.170 -0.003 0.000 0.240 225 I C 2.364 178.428 176.117 -0.089 0.000 1.078 225 I CA 2.013 63.382 61.300 0.115 0.000 1.343 225 I CB -0.730 37.445 38.000 0.291 0.000 1.046 225 I HN -0.039 nan 8.210 nan 0.000 0.405 226 E N 1.141 121.338 120.200 -0.005 0.000 2.110 226 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 226 E C 1.828 178.369 176.600 -0.099 0.000 0.988 226 E CA 1.569 57.950 56.400 -0.031 0.000 0.804 226 E CB 0.071 29.782 29.700 0.017 0.000 0.745 226 E HN 0.525 nan 8.360 nan 0.000 0.458 227 E N -1.115 118.995 120.200 -0.151 0.000 2.372 227 E HA 0.123 4.471 4.350 -0.003 0.000 0.201 227 E C 1.388 177.818 176.600 -0.283 0.000 0.938 227 E CA 0.255 56.554 56.400 -0.168 0.000 0.944 227 E CB 0.402 30.043 29.700 -0.098 0.000 0.937 227 E HN 0.035 nan 8.360 nan 0.000 0.495 228 K N 0.362 120.422 120.400 -0.566 0.000 2.450 228 K HA 0.101 4.419 4.320 -0.003 0.000 0.206 228 K C 1.993 178.092 176.600 -0.835 0.000 1.148 228 K CA 0.507 56.376 56.287 -0.697 0.000 1.014 228 K CB 0.809 32.801 32.500 -0.848 0.000 0.966 228 K HN -0.021 nan 8.250 nan 0.000 0.566 229 S N 2.418 117.506 115.700 -1.021 0.000 2.399 229 S HA -0.225 4.244 4.470 -0.003 0.000 0.231 229 S C 1.902 176.418 174.600 -0.140 0.000 1.022 229 S CA 1.303 59.117 58.200 -0.644 0.000 0.983 229 S CB -0.400 62.570 63.200 -0.383 0.000 0.803 229 S HN 0.365 nan 8.310 nan 0.000 0.480 230 K N 1.110 121.421 120.400 -0.149 0.000 2.360 230 K HA -0.085 4.233 4.320 -0.003 0.000 0.201 230 K C 0.560 177.162 176.600 0.003 0.000 1.046 230 K CA 1.584 57.842 56.287 -0.049 0.000 0.940 230 K CB -0.306 32.153 32.500 -0.069 0.000 0.748 230 K HN 0.284 nan 8.250 nan 0.000 0.465 231 D N -0.217 120.180 120.400 -0.005 0.000 2.369 231 D HA 0.006 4.644 4.640 -0.003 0.000 0.211 231 D C -0.335 176.030 176.300 0.110 0.000 1.077 231 D CA -0.174 53.843 54.000 0.030 0.000 0.842 231 D CB -0.051 40.747 40.800 -0.003 0.000 0.947 231 D HN 0.291 nan 8.370 nan 0.000 0.509 232 W N 2.580 123.891 121.300 0.017 0.000 2.210 232 W HA 0.187 4.844 4.660 -0.004 0.000 0.330 232 W C -0.161 176.410 176.519 0.086 0.000 1.334 232 W CA 0.213 57.634 57.345 0.127 0.000 1.227 232 W CB 0.575 30.184 29.460 0.249 0.000 1.178 232 W HN -0.430 nan 8.180 nan 0.000 0.560 233 K N 7.177 126.992 120.400 -0.976 0.000 2.523 233 K HA 0.382 4.701 4.320 -0.003 0.000 0.257 233 K C -2.662 173.162 176.600 -1.294 0.000 0.932 233 K CA -2.072 53.561 56.287 -1.089 0.000 0.812 233 K CB 1.602 33.840 32.500 -0.436 0.000 1.326 233 K HN 0.320 nan 8.250 nan 0.000 0.433 234 P HA 0.306 nan 4.420 nan 0.000 0.284 234 P C -0.206 177.074 177.300 -0.033 0.000 1.253 234 P CA -0.206 62.672 63.100 -0.369 0.000 0.800 234 P CB 1.207 32.914 31.700 0.013 0.000 0.961 235 E N 1.481 121.676 120.200 -0.009 0.000 2.285 235 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 235 E C 0.406 177.006 176.600 -0.001 0.000 0.997 235 E CA 0.783 57.211 56.400 0.046 0.000 0.845 235 E CB 0.065 29.776 29.700 0.018 0.000 0.782 235 E HN 0.634 nan 8.360 nan 0.000 0.491 236 N N -2.539 115.991 118.700 -0.284 0.000 3.106 236 N HA 0.112 4.850 4.740 -0.003 0.000 0.253 236 N C -2.734 172.041 175.510 -1.226 0.000 1.506 236 N CA -1.301 51.078 53.050 -1.119 0.000 0.876 236 N CB 0.913 38.940 38.487 -0.767 0.000 1.452 236 N HN -0.395 nan 8.380 nan 0.000 0.542 237 P HA 0.061 nan 4.420 nan 0.000 0.220 237 P C 0.174 177.133 177.300 -0.568 0.000 1.148 237 P CA 1.124 63.627 63.100 -0.994 0.000 0.803 237 P CB -0.049 30.954 31.700 -1.161 0.000 0.782 238 F N -1.718 118.013 119.950 -0.365 0.000 2.789 238 F HA 0.091 4.617 4.527 -0.002 0.000 0.300 238 F C 1.339 177.109 175.800 -0.049 0.000 1.132 238 F CA 0.242 58.150 58.000 -0.153 0.000 1.404 238 F CB -0.690 38.229 39.000 -0.135 0.000 1.114 238 F HN -0.100 nan 8.300 nan 0.000 0.584 239 N N 1.090 119.856 118.700 0.111 0.000 3.243 239 N HA -0.065 4.674 4.740 -0.003 0.000 0.310 239 N C -0.104 175.605 175.510 0.332 0.000 1.313 239 N CA 0.040 53.192 53.050 0.170 0.000 1.204 239 N CB -0.174 38.372 38.487 0.098 0.000 1.483 239 N HN 0.192 nan 8.380 nan 0.000 0.553 240 D N 0.625 121.197 120.400 0.287 0.000 2.424 240 D HA -0.044 4.594 4.640 -0.003 0.000 0.220 240 D C 1.417 177.793 176.300 0.126 0.000 1.150 240 D CA 0.029 54.228 54.000 0.332 0.000 0.831 240 D CB 0.712 41.746 40.800 0.390 0.000 0.981 240 D HN 0.443 nan 8.370 nan 0.000 0.500 241 Q N 0.435 120.282 119.800 0.079 0.000 2.181 241 Q HA -0.046 4.292 4.340 -0.003 0.000 0.205 241 Q C 1.238 177.135 176.000 -0.170 0.000 0.980 241 Q CA 1.277 57.041 55.803 -0.064 0.000 0.862 241 Q CB 0.010 28.689 28.738 -0.099 0.000 0.905 241 Q HN 0.300 nan 8.270 nan 0.000 0.429 242 L N 0.399 121.496 121.223 -0.210 0.000 3.066 242 L HA 0.311 4.649 4.340 -0.003 0.000 0.265 242 L C 0.294 176.599 176.870 -0.942 0.000 1.232 242 L CA -0.223 54.344 54.840 -0.454 0.000 1.031 242 L CB 0.275 42.054 42.059 -0.467 0.000 1.379 242 L HN 0.079 nan 8.230 nan 0.000 0.563 243 S N -0.998 114.150 115.700 -0.920 0.000 2.596 243 S HA 0.212 4.680 4.470 -0.003 0.000 0.260 243 S C -1.716 172.505 174.600 -0.631 0.000 1.336 243 S CA -0.857 56.598 58.200 -1.242 0.000 0.993 243 S CB 0.693 63.583 63.200 -0.517 0.000 0.923 243 S HN -0.096 nan 8.310 nan 0.000 0.567 244 P HA -0.016 nan 4.420 nan 0.000 0.218 244 P C 1.585 178.850 177.300 -0.059 0.000 1.149 244 P CA 1.831 64.816 63.100 -0.191 0.000 0.817 244 P CB -0.254 31.311 31.700 -0.225 0.000 0.785 245 A N 0.127 122.780 122.820 -0.279 0.000 1.858 245 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 245 A C 2.319 179.813 177.584 -0.149 0.000 1.190 245 A CA 2.248 53.949 52.037 -0.560 0.000 0.617 245 A CB -1.659 16.777 19.000 -0.939 0.000 0.827 245 A HN 0.184 nan 8.150 nan 0.000 0.443 246 A N -0.032 122.714 122.820 -0.122 0.000 1.883 246 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 246 A C 2.019 179.661 177.584 0.098 0.000 1.186 246 A CA 1.758 53.783 52.037 -0.021 0.000 0.624 246 A CB -0.564 18.373 19.000 -0.106 0.000 0.822 246 A HN 0.420 nan 8.150 nan 0.000 0.444 247 I N 0.308 120.924 120.570 0.076 0.000 2.226 247 I HA -0.211 3.958 4.170 -0.003 0.000 0.245 247 I C 2.130 178.405 176.117 0.264 0.000 1.100 247 I CA 2.122 63.553 61.300 0.219 0.000 1.374 247 I CB -1.517 36.578 38.000 0.158 0.000 1.057 247 I HN 0.394 nan 8.210 nan 0.000 0.413 248 D N 0.476 121.002 120.400 0.210 0.000 2.117 248 D HA -0.166 4.472 4.640 -0.003 0.000 0.198 248 D C 2.363 178.846 176.300 0.305 0.000 0.982 248 D CA 1.188 55.333 54.000 0.242 0.000 0.828 248 D CB 0.052 40.992 40.800 0.235 0.000 0.967 248 D HN 0.189 nan 8.370 nan 0.000 0.464 249 M N -0.921 118.907 119.600 0.381 0.000 2.117 249 M HA -0.132 4.346 4.480 -0.003 0.000 0.262 249 M C 1.925 178.601 176.300 0.628 0.000 1.065 249 M CA 1.084 56.733 55.300 0.581 0.000 1.114 249 M CB -0.398 32.541 32.600 0.564 0.000 1.361 249 M HN 0.158 nan 8.290 nan 0.000 0.408 250 Y N 1.380 121.885 120.300 0.342 0.000 2.128 250 Y HA -0.228 4.320 4.550 -0.003 0.000 0.284 250 Y C 2.212 178.220 175.900 0.179 0.000 1.154 250 Y CA 1.704 59.959 58.100 0.259 0.000 1.149 250 Y CB -0.517 38.046 38.460 0.172 0.000 0.976 250 Y HN 0.060 nan 8.280 nan 0.000 0.505 251 R N -1.326 119.116 120.500 -0.098 0.000 2.096 251 R HA -0.171 4.167 4.340 -0.003 0.000 0.235 251 R C 2.185 178.429 176.300 -0.093 0.000 1.127 251 R CA 1.758 57.722 56.100 -0.226 0.000 0.968 251 R CB -0.649 29.623 30.300 -0.047 0.000 0.861 251 R HN 0.450 nan 8.270 nan 0.000 0.440 252 F N -0.515 119.370 119.950 -0.108 0.000 2.179 252 F HA -0.076 4.450 4.527 -0.002 0.000 0.292 252 F C 1.440 177.060 175.800 -0.299 0.000 1.089 252 F CA 1.112 58.974 58.000 -0.229 0.000 1.295 252 F CB -0.136 38.651 39.000 -0.354 0.000 1.041 252 F HN -0.116 nan 8.300 nan 0.000 0.487 253 Y N 0.296 120.606 120.300 0.016 0.000 2.457 253 Y HA 0.211 4.759 4.550 -0.003 0.000 0.292 253 Y C 2.218 177.988 175.900 -0.216 0.000 1.125 253 Y CA 0.813 58.805 58.100 -0.180 0.000 1.254 253 Y CB -0.450 37.882 38.460 -0.215 0.000 1.012 253 Y HN 0.294 nan 8.280 nan 0.000 0.555 254 G N -0.149 108.618 108.800 -0.055 0.000 2.217 254 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.246 254 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.246 254 G C -0.029 174.870 174.900 -0.002 0.000 0.990 254 G CA 0.198 45.227 45.100 -0.119 0.000 0.627 254 G HN 0.488 nan 8.290 nan 0.000 0.522 255 V N -2.832 117.210 119.914 0.213 0.000 3.007 255 V HA 0.860 4.978 4.120 -0.003 0.000 0.311 255 V C 0.457 176.879 176.094 0.546 0.000 1.120 255 V CA -1.616 60.847 62.300 0.270 0.000 0.980 255 V CB 1.902 33.884 31.823 0.264 0.000 1.033 255 V HN 0.139 nan 8.190 nan 0.000 0.429 256 M N 4.191 124.021 119.600 0.382 0.000 2.200 256 M HA 0.390 4.869 4.480 -0.003 0.000 0.355 256 M C -2.443 173.882 176.300 0.043 0.000 1.283 256 M CA -1.788 53.623 55.300 0.185 0.000 1.124 256 M CB 0.997 33.557 32.600 -0.068 0.000 1.625 256 M HN 0.537 nan 8.290 nan 0.000 0.463 257 P HA 0.296 nan 4.420 nan 0.000 0.275 257 P C -0.893 176.084 177.300 -0.539 0.000 1.228 257 P CA -0.258 62.261 63.100 -0.969 0.000 0.786 257 P CB 1.132 32.206 31.700 -1.044 0.000 0.927 258 I N 1.371 121.609 120.570 -0.553 0.000 2.474 258 I HA 0.387 4.556 4.170 -0.003 0.000 0.294 258 I C 1.400 177.355 176.117 -0.270 0.000 1.005 258 I CA 0.193 61.288 61.300 -0.341 0.000 1.113 258 I CB 0.617 38.456 38.000 -0.269 0.000 1.289 258 I HN 0.737 nan 8.210 nan 0.000 0.436 259 G N 6.677 115.357 108.800 -0.200 0.000 2.583 259 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 259 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 259 G C 0.641 175.463 174.900 -0.129 0.000 1.203 259 G CA 0.426 45.447 45.100 -0.132 0.000 0.987 259 G HN 0.582 nan 8.290 nan 0.000 0.554 260 D N 0.595 120.901 120.400 -0.158 0.000 2.309 260 D HA -0.050 4.588 4.640 -0.003 0.000 0.212 260 D C 2.509 178.696 176.300 -0.188 0.000 0.968 260 D CA 1.635 55.492 54.000 -0.240 0.000 0.882 260 D CB -0.454 39.963 40.800 -0.638 0.000 0.918 260 D HN 0.452 nan 8.370 nan 0.000 0.503 261 T N 0.640 115.071 114.554 -0.205 0.000 2.803 261 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 261 T C 2.283 176.884 174.700 -0.166 0.000 1.052 261 T CA 0.525 62.473 62.100 -0.254 0.000 1.136 261 T CB -0.152 68.351 68.868 -0.609 0.000 0.864 261 T HN 0.050 nan 8.240 nan 0.000 0.467 262 V N 1.360 121.203 119.914 -0.118 0.000 2.407 262 V HA -0.175 3.944 4.120 -0.003 0.000 0.248 262 V C 2.541 178.810 176.094 0.292 0.000 1.055 262 V CA 1.597 63.931 62.300 0.057 0.000 1.049 262 V CB -0.567 31.297 31.823 0.068 0.000 0.662 262 V HN 0.402 nan 8.190 nan 0.000 0.455 263 R N 0.456 121.049 120.500 0.154 0.000 2.115 263 R HA -0.030 4.308 4.340 -0.003 0.000 0.230 263 R C 0.793 177.158 176.300 0.108 0.000 1.111 263 R CA 0.873 57.018 56.100 0.076 0.000 0.976 263 R CB -0.242 29.991 30.300 -0.112 0.000 0.870 263 R HN 0.445 nan 8.270 nan 0.000 0.445 264 N N 1.540 120.300 118.700 0.099 0.000 3.303 264 N HA 0.012 4.750 4.740 -0.003 0.000 0.304 264 N C -0.523 175.223 175.510 0.393 0.000 1.302 264 N CA 0.099 53.237 53.050 0.147 0.000 1.213 264 N CB 0.567 39.139 38.487 0.142 0.000 1.481 264 N HN 0.202 nan 8.380 nan 0.000 0.546 265 S N -1.203 114.726 115.700 0.381 0.000 2.690 265 S HA 0.541 5.009 4.470 -0.003 0.000 0.285 265 S C 0.754 175.455 174.600 0.168 0.000 1.135 265 S CA -0.739 57.720 58.200 0.433 0.000 1.020 265 S CB 0.803 64.195 63.200 0.321 0.000 1.159 265 S HN 0.291 nan 8.310 nan 0.000 0.534 266 S N -0.831 114.856 115.700 -0.022 0.000 2.641 266 S HA 0.206 4.674 4.470 -0.003 0.000 0.261 266 S C 0.363 174.800 174.600 -0.272 0.000 1.257 266 S CA -0.639 57.355 58.200 -0.342 0.000 0.983 266 S CB -0.520 62.529 63.200 -0.252 0.000 0.990 266 S HN 0.824 nan 8.310 nan 0.000 0.572 267 W N 0.473 121.697 121.300 -0.127 0.000 2.468 267 W HA 0.052 4.710 4.660 -0.003 0.000 0.262 267 W C 2.757 179.294 176.519 0.030 0.000 1.241 267 W CA 0.661 58.013 57.345 0.010 0.000 1.232 267 W CB -0.159 29.294 29.460 -0.013 0.000 1.124 267 W HN 0.749 nan 8.180 nan 0.000 0.597 268 R N -0.201 120.321 120.500 0.037 0.000 2.119 268 R HA -0.244 4.094 4.340 -0.003 0.000 0.246 268 R C 1.337 177.663 176.300 0.043 0.000 1.146 268 R CA 1.858 57.936 56.100 -0.037 0.000 0.962 268 R CB -0.686 29.440 30.300 -0.289 0.000 0.863 268 R HN 0.199 nan 8.270 nan 0.000 0.442 269 Y N -1.112 119.091 120.300 -0.162 0.000 2.490 269 Y HA 0.093 4.641 4.550 -0.004 0.000 0.281 269 Y C 0.715 176.510 175.900 -0.174 0.000 1.174 269 Y CA 0.214 58.118 58.100 -0.327 0.000 1.295 269 Y CB 0.071 38.196 38.460 -0.558 0.000 1.062 269 Y HN 0.181 nan 8.280 nan 0.000 0.522 270 H N -1.246 118.070 119.070 0.410 0.000 2.665 270 H HA 0.304 4.858 4.556 -0.003 0.000 0.248 270 H C 1.277 176.996 175.328 0.652 0.000 1.175 270 H CA -0.155 56.168 56.048 0.459 0.000 0.952 270 H CB 0.628 30.503 29.762 0.188 0.000 1.883 270 H HN 0.308 nan 8.280 nan 0.000 0.623 271 R N 1.069 121.915 120.500 0.577 0.000 2.096 271 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 271 R C -0.101 176.396 176.300 0.329 0.000 1.127 271 R CA 1.647 58.011 56.100 0.439 0.000 0.968 271 R CB 0.090 30.553 30.300 0.271 0.000 0.861 271 R HN 0.460 nan 8.270 nan 0.000 0.440 272 D N -2.916 117.676 120.400 0.320 0.000 2.713 272 D HA 0.011 4.649 4.640 -0.003 0.000 0.306 272 D C 0.229 176.684 176.300 0.259 0.000 1.299 272 D CA -0.764 53.289 54.000 0.088 0.000 0.823 272 D CB 0.190 40.976 40.800 -0.024 0.000 1.353 272 D HN -0.183 nan 8.370 nan 0.000 0.447 273 L N 0.400 121.731 121.223 0.179 0.000 2.046 273 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 273 L C 2.072 179.056 176.870 0.190 0.000 1.077 273 L CA 2.431 57.414 54.840 0.240 0.000 0.747 273 L CB -0.979 41.191 42.059 0.185 0.000 0.896 273 L HN 0.696 nan 8.230 nan 0.000 0.432 274 E N -2.196 118.081 120.200 0.129 0.000 2.153 274 E HA -0.211 4.138 4.350 -0.003 0.000 0.194 274 E C 1.725 178.402 176.600 0.129 0.000 0.988 274 E CA 1.704 58.165 56.400 0.101 0.000 0.811 274 E CB -0.794 28.942 29.700 0.060 0.000 0.746 274 E HN 0.457 nan 8.360 nan 0.000 0.466 275 T N 1.033 115.703 114.554 0.194 0.000 2.821 275 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 275 T C 1.654 176.571 174.700 0.362 0.000 1.046 275 T CA 1.394 63.663 62.100 0.282 0.000 1.139 275 T CB -0.074 69.006 68.868 0.353 0.000 0.871 275 T HN 0.191 nan 8.240 nan 0.000 0.454 276 K N 1.005 121.617 120.400 0.354 0.000 2.097 276 K HA -0.054 4.264 4.320 -0.003 0.000 0.206 276 K C 2.365 179.184 176.600 0.365 0.000 1.049 276 K CA 1.120 57.655 56.287 0.414 0.000 0.933 276 K CB -0.052 32.668 32.500 0.366 0.000 0.717 276 K HN 0.266 nan 8.250 nan 0.000 0.442 277 K N 0.970 121.507 120.400 0.229 0.000 2.097 277 K HA -0.155 4.163 4.320 -0.003 0.000 0.205 277 K C 2.107 178.747 176.600 0.067 0.000 1.050 277 K CA 1.132 57.510 56.287 0.153 0.000 0.938 277 K CB 0.003 32.553 32.500 0.083 0.000 0.718 277 K HN 0.069 nan 8.250 nan 0.000 0.442 278 K N 0.180 120.562 120.400 -0.029 0.000 2.057 278 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 278 K C 1.498 177.835 176.600 -0.439 0.000 1.049 278 K CA 1.560 57.680 56.287 -0.279 0.000 0.931 278 K CB -0.066 32.175 32.500 -0.431 0.000 0.714 278 K HN 0.229 nan 8.250 nan 0.000 0.440 279 W N -0.953 120.251 121.300 -0.159 0.000 2.640 279 W HA 0.048 4.707 4.660 -0.003 0.000 0.268 279 W C 1.020 177.165 176.519 -0.623 0.000 1.263 279 W CA -0.121 56.920 57.345 -0.507 0.000 1.344 279 W CB 0.246 29.229 29.460 -0.795 0.000 1.093 279 W HN 0.062 nan 8.180 nan 0.000 0.603 280 Y N 0.077 120.483 120.300 0.176 0.000 2.481 280 Y HA 0.441 4.989 4.550 -0.004 0.000 0.247 280 Y C 1.186 177.294 175.900 0.347 0.000 1.151 280 Y CA 0.185 58.415 58.100 0.217 0.000 1.238 280 Y CB 0.254 38.824 38.460 0.183 0.000 1.179 280 Y HN -0.121 nan 8.280 nan 0.000 0.524 281 G N 0.830 109.852 108.800 0.369 0.000 2.690 281 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.686 281 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.686 281 G C -0.854 174.136 174.900 0.151 0.000 1.277 281 G CA -1.089 44.205 45.100 0.323 0.000 0.799 281 G HN -0.038 nan 8.290 nan 0.000 0.613 282 E N 1.093 121.294 120.200 0.000 0.000 2.319 282 E HA 0.401 4.749 4.350 -0.003 0.000 0.268 282 E C -1.198 175.164 176.600 -0.396 0.000 1.050 282 E CA -1.251 55.057 56.400 -0.152 0.000 0.878 282 E CB 1.840 31.448 29.700 -0.152 0.000 1.066 282 E HN 0.365 nan 8.360 nan 0.000 0.406 283 P HA 0.097 nan 4.420 nan 0.000 0.264 283 P C 0.674 177.696 177.300 -0.464 0.000 1.259 283 P CA 0.296 63.030 63.100 -0.611 0.000 0.841 283 P CB 0.322 31.579 31.700 -0.738 0.000 1.232 284 W N 0.521 121.816 121.300 -0.008 0.000 2.640 284 W HA 0.270 4.929 4.660 -0.001 0.000 0.268 284 W C 1.193 177.743 176.519 0.051 0.000 1.263 284 W CA 0.947 58.292 57.345 0.000 0.000 1.344 284 W CB -1.148 28.254 29.460 -0.097 0.000 1.093 284 W HN 0.147 nan 8.180 nan 0.000 0.603 285 G N 1.435 110.411 108.800 0.294 0.000 2.198 285 G HA2 0.063 4.022 3.960 -0.003 0.000 0.257 285 G HA3 0.063 4.022 3.960 -0.003 0.000 0.257 285 G C 0.648 175.695 174.900 0.245 0.000 1.042 285 G CA 0.391 45.663 45.100 0.286 0.000 0.791 285 G HN 0.814 nan 8.290 nan 0.000 0.502 286 G N -1.887 107.051 108.800 0.230 0.000 2.795 286 G HA2 0.344 4.302 3.960 -0.003 0.000 0.664 286 G HA3 0.344 4.302 3.960 -0.003 0.000 0.664 286 G C 0.989 175.789 174.900 -0.167 0.000 1.381 286 G CA 0.813 45.894 45.100 -0.031 0.000 0.853 286 G HN 1.906 nan 8.290 nan 0.000 0.545 287 A N -1.025 121.557 122.820 -0.396 0.000 2.119 287 A HA 0.247 4.566 4.320 -0.003 0.000 0.217 287 A C 1.520 179.032 177.584 -0.120 0.000 1.153 287 A CA 2.050 53.771 52.037 -0.528 0.000 0.692 287 A CB -0.045 18.208 19.000 -1.246 0.000 0.799 287 A HN 0.614 nan 8.150 nan 0.000 0.458 288 D N 0.198 120.511 120.400 -0.146 0.000 2.388 288 D HA 0.097 4.736 4.640 -0.003 0.000 0.221 288 D C 0.563 176.848 176.300 -0.025 0.000 1.133 288 D CA 0.507 54.436 54.000 -0.118 0.000 0.831 288 D CB 0.286 40.935 40.800 -0.252 0.000 0.962 288 D HN 0.510 nan 8.370 nan 0.000 0.502 289 S N 0.552 116.309 115.700 0.095 0.000 2.707 289 S HA 0.159 4.627 4.470 -0.003 0.000 0.276 289 S C 1.424 176.172 174.600 0.245 0.000 1.179 289 S CA -0.625 57.686 58.200 0.185 0.000 0.992 289 S CB 2.108 65.449 63.200 0.236 0.000 1.030 289 S HN 0.018 nan 8.310 nan 0.000 0.554 290 E N 1.075 121.440 120.200 0.275 0.000 2.106 290 E HA -0.136 4.212 4.350 -0.003 0.000 0.192 290 E C 1.757 178.544 176.600 0.312 0.000 0.984 290 E CA 1.095 57.673 56.400 0.298 0.000 0.806 290 E CB -0.831 29.031 29.700 0.271 0.000 0.750 290 E HN 0.775 nan 8.360 nan 0.000 0.458 291 I N 1.545 122.291 120.570 0.293 0.000 2.163 291 I HA -0.122 4.046 4.170 -0.003 0.000 0.240 291 I C 2.733 179.073 176.117 0.372 0.000 1.081 291 I CA 1.487 62.979 61.300 0.320 0.000 1.353 291 I CB -0.754 37.435 38.000 0.316 0.000 1.054 291 I HN 0.224 nan 8.210 nan 0.000 0.407 292 G N 0.068 109.062 108.800 0.323 0.000 2.418 292 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.217 292 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.217 292 G C 1.599 176.663 174.900 0.273 0.000 1.158 292 G CA 0.182 45.388 45.100 0.176 0.000 0.771 292 G HN 0.523 nan 8.290 nan 0.000 0.545 293 W N 1.377 122.756 121.300 0.132 0.000 2.388 293 W HA -0.031 4.627 4.660 -0.004 0.000 0.294 293 W C 2.449 179.144 176.519 0.294 0.000 1.212 293 W CA 1.369 58.842 57.345 0.212 0.000 1.271 293 W CB 0.077 29.637 29.460 0.167 0.000 1.126 293 W HN 0.227 nan 8.180 nan 0.000 0.535 294 K N -0.027 120.535 120.400 0.271 0.000 2.057 294 K HA -0.278 4.040 4.320 -0.003 0.000 0.207 294 K C 1.971 178.639 176.600 0.114 0.000 1.049 294 K CA 1.997 58.368 56.287 0.140 0.000 0.931 294 K CB -1.135 31.483 32.500 0.195 0.000 0.714 294 K HN 0.165 nan 8.250 nan 0.000 0.440 295 W N 0.700 122.014 121.300 0.023 0.000 2.318 295 W HA -0.328 4.330 4.660 -0.003 0.000 0.313 295 W C 2.012 178.507 176.519 -0.040 0.000 1.221 295 W CA 2.098 59.441 57.345 -0.004 0.000 1.266 295 W CB -0.523 28.905 29.460 -0.053 0.000 1.150 295 W HN 0.238 nan 8.180 nan 0.000 0.496 296 Y N 1.405 121.859 120.300 0.257 0.000 2.181 296 Y HA -0.253 4.295 4.550 -0.003 0.000 0.288 296 Y C 2.500 178.190 175.900 -0.350 0.000 1.146 296 Y CA 2.571 60.687 58.100 0.026 0.000 1.164 296 Y CB -0.985 37.513 38.460 0.063 0.000 0.982 296 Y HN 0.131 nan 8.280 nan 0.000 0.515 297 Q N -0.218 119.248 119.800 -0.556 0.000 2.084 297 Q HA -0.210 4.128 4.340 -0.003 0.000 0.202 297 Q C 1.769 177.472 176.000 -0.496 0.000 0.978 297 Q CA 1.601 57.031 55.803 -0.621 0.000 0.844 297 Q CB -0.174 28.327 28.738 -0.394 0.000 0.898 297 Q HN 0.492 nan 8.270 nan 0.000 0.426 298 D N -0.099 120.073 120.400 -0.380 0.000 2.123 298 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 298 D C 2.141 178.185 176.300 -0.427 0.000 0.992 298 D CA 2.022 55.816 54.000 -0.342 0.000 0.833 298 D CB -0.491 40.133 40.800 -0.292 0.000 0.954 298 D HN 0.408 nan 8.370 nan 0.000 0.455 299 T N -0.662 113.550 114.554 -0.569 0.000 2.759 299 T HA -0.125 4.223 4.350 -0.003 0.000 0.269 299 T C 2.330 176.754 174.700 -0.461 0.000 1.042 299 T CA 0.831 62.610 62.100 -0.535 0.000 1.140 299 T CB -0.654 67.854 68.868 -0.600 0.000 0.864 299 T HN 0.137 nan 8.240 nan 0.000 0.455 300 L N 0.937 121.812 121.223 -0.579 0.000 2.046 300 L HA 0.117 4.455 4.340 -0.003 0.000 0.208 300 L C 3.262 179.911 176.870 -0.368 0.000 1.077 300 L CA 1.432 55.967 54.840 -0.508 0.000 0.747 300 L CB -1.235 40.409 42.059 -0.692 0.000 0.896 300 L HN 0.486 nan 8.230 nan 0.000 0.432 301 G N 0.062 108.650 108.800 -0.353 0.000 2.418 301 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.217 301 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.217 301 G C 1.658 176.423 174.900 -0.226 0.000 1.158 301 G CA 0.809 45.754 45.100 -0.258 0.000 0.771 301 G HN 0.148 nan 8.290 nan 0.000 0.545 302 K N 0.493 120.752 120.400 -0.236 0.000 2.032 302 K HA -0.026 4.292 4.320 -0.003 0.000 0.209 302 K C 2.574 179.057 176.600 -0.195 0.000 1.048 302 K CA 1.224 57.393 56.287 -0.196 0.000 0.927 302 K CB -0.892 31.495 32.500 -0.189 0.000 0.712 302 K HN 0.167 nan 8.250 nan 0.000 0.441 303 V N 0.999 120.788 119.914 -0.208 0.000 2.287 303 V HA -0.303 3.815 4.120 -0.003 0.000 0.248 303 V C 2.345 178.330 176.094 -0.182 0.000 1.053 303 V CA 2.448 64.639 62.300 -0.181 0.000 1.027 303 V CB -1.164 30.552 31.823 -0.179 0.000 0.646 303 V HN 0.686 nan 8.190 nan 0.000 0.447 304 T N -1.476 112.965 114.554 -0.188 0.000 2.746 304 T HA -0.278 4.071 4.350 -0.003 0.000 0.267 304 T C 1.761 176.342 174.700 -0.198 0.000 1.039 304 T CA 1.723 63.720 62.100 -0.172 0.000 1.142 304 T CB -0.416 68.358 68.868 -0.156 0.000 0.866 304 T HN 0.649 nan 8.240 nan 0.000 0.444 305 E N 0.766 120.834 120.200 -0.219 0.000 2.058 305 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 305 E C 2.174 178.545 176.600 -0.381 0.000 0.997 305 E CA 1.294 57.531 56.400 -0.271 0.000 0.801 305 E CB -0.188 29.357 29.700 -0.258 0.000 0.746 305 E HN 0.398 nan 8.360 nan 0.000 0.450 306 I N 1.926 122.275 120.570 -0.367 0.000 2.118 306 I HA -0.299 3.869 4.170 -0.003 0.000 0.241 306 I C 2.878 178.808 176.117 -0.312 0.000 1.070 306 I CA 2.187 63.251 61.300 -0.393 0.000 1.327 306 I CB -1.960 35.926 38.000 -0.190 0.000 1.034 306 I HN 0.390 nan 8.210 nan 0.000 0.405 307 T N -1.590 112.828 114.554 -0.227 0.000 2.881 307 T HA -0.172 4.176 4.350 -0.003 0.000 0.270 307 T C 1.879 176.446 174.700 -0.222 0.000 1.068 307 T CA 1.083 63.069 62.100 -0.189 0.000 1.131 307 T CB -0.241 68.539 68.868 -0.148 0.000 0.871 307 T HN 0.310 nan 8.240 nan 0.000 0.479 308 K N 0.551 120.797 120.400 -0.257 0.000 2.076 308 K HA 0.077 4.395 4.320 -0.003 0.000 0.204 308 K C 2.638 179.013 176.600 -0.374 0.000 1.051 308 K CA 0.629 56.761 56.287 -0.258 0.000 0.949 308 K CB 0.034 32.401 32.500 -0.221 0.000 0.726 308 K HN 0.148 nan 8.250 nan 0.000 0.443 309 K N 0.745 120.846 120.400 -0.499 0.000 2.032 309 K HA -0.112 4.206 4.320 -0.003 0.000 0.209 309 K C 2.146 178.061 176.600 -1.142 0.000 1.048 309 K CA 1.149 56.966 56.287 -0.783 0.000 0.927 309 K CB -0.526 31.485 32.500 -0.815 0.000 0.712 309 K HN -0.013 nan 8.250 nan 0.000 0.441 310 V N 1.625 121.175 119.914 -0.607 0.000 2.427 310 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 310 V C 2.496 178.457 176.094 -0.220 0.000 1.051 310 V CA 1.822 63.953 62.300 -0.283 0.000 1.048 310 V CB -0.788 31.026 31.823 -0.014 0.000 0.666 310 V HN 0.296 nan 8.190 nan 0.000 0.456 311 A N -0.436 122.247 122.820 -0.228 0.000 1.940 311 A HA -0.265 4.053 4.320 -0.003 0.000 0.219 311 A C 2.364 179.862 177.584 -0.143 0.000 1.176 311 A CA 2.130 54.080 52.037 -0.145 0.000 0.631 311 A CB -0.468 18.450 19.000 -0.137 0.000 0.814 311 A HN 0.489 nan 8.150 nan 0.000 0.446 312 K N -1.127 119.116 120.400 -0.262 0.000 2.002 312 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 312 K C 1.708 178.290 176.600 -0.030 0.000 1.048 312 K CA 1.691 57.863 56.287 -0.191 0.000 0.930 312 K CB -0.364 31.959 32.500 -0.295 0.000 0.714 312 K HN 0.371 nan 8.250 nan 0.000 0.438 313 F N 1.603 121.555 119.950 0.004 0.000 2.120 313 F HA -0.190 4.335 4.527 -0.003 0.000 0.300 313 F C 2.251 178.055 175.800 0.007 0.000 1.095 313 F CA 0.815 58.824 58.000 0.014 0.000 1.249 313 F CB -0.868 38.151 39.000 0.031 0.000 0.995 313 F HN 0.027 nan 8.300 nan 0.000 0.480 314 I N -0.081 120.592 120.570 0.171 0.000 2.208 314 I HA -0.323 3.845 4.170 -0.003 0.000 0.245 314 I C 2.279 178.433 176.117 0.062 0.000 1.097 314 I CA 1.523 62.878 61.300 0.093 0.000 1.363 314 I CB -0.447 37.580 38.000 0.044 0.000 1.051 314 I HN 0.135 nan 8.210 nan 0.000 0.413 315 K N 0.480 120.908 120.400 0.046 0.000 2.167 315 K HA -0.103 4.215 4.320 -0.003 0.000 0.203 315 K C 1.811 178.439 176.600 0.046 0.000 1.052 315 K CA 0.978 57.284 56.287 0.032 0.000 0.956 315 K CB -0.049 32.457 32.500 0.011 0.000 0.735 315 K HN 0.370 nan 8.250 nan 0.000 0.451 316 E N 0.648 120.894 120.200 0.076 0.000 2.347 316 E HA -0.032 4.316 4.350 -0.003 0.000 0.196 316 E C 0.103 176.740 176.600 0.061 0.000 1.008 316 E CA 0.483 56.929 56.400 0.077 0.000 0.852 316 E CB 0.162 29.934 29.700 0.119 0.000 0.783 316 E HN 0.223 nan 8.360 nan 0.000 0.505 317 N N 0.545 119.283 118.700 0.065 0.000 2.723 317 N HA 0.113 4.851 4.740 -0.003 0.000 0.290 317 N C -2.315 173.216 175.510 0.035 0.000 1.882 317 N CA -0.895 52.181 53.050 0.043 0.000 0.851 317 N CB 1.259 39.771 38.487 0.043 0.000 1.234 317 N HN -0.027 nan 8.380 nan 0.000 0.491 318 P HA -0.185 nan 4.420 nan 0.000 0.217 318 P C 1.564 178.874 177.300 0.016 0.000 1.151 318 P CA 1.527 64.640 63.100 0.022 0.000 0.849 318 P CB 0.285 31.995 31.700 0.018 0.000 0.787 319 S N -2.263 113.445 115.700 0.013 0.000 2.528 319 S HA 0.049 4.518 4.470 -0.003 0.000 0.219 319 S C 0.794 175.398 174.600 0.006 0.000 0.985 319 S CA -0.114 58.091 58.200 0.008 0.000 0.914 319 S CB -0.948 62.255 63.200 0.005 0.000 0.776 319 S HN -0.136 nan 8.310 nan 0.000 0.526 320 V N 3.176 123.095 119.914 0.009 0.000 2.649 320 V HA 0.300 4.418 4.120 -0.003 0.000 0.292 320 V C 0.733 176.831 176.094 0.007 0.000 1.055 320 V CA -0.669 61.634 62.300 0.006 0.000 1.023 320 V CB 0.771 32.598 31.823 0.008 0.000 0.992 320 V HN 0.409 nan 8.190 nan 0.000 0.480 321 R N 2.167 122.667 120.500 0.000 0.000 2.615 321 R HA 0.190 4.528 4.340 -0.003 0.000 0.270 321 R C 1.024 177.330 176.300 0.008 0.000 1.081 321 R CA -0.762 55.335 56.100 -0.004 0.000 1.154 321 R CB 0.426 30.715 30.300 -0.017 0.000 1.063 321 R HN 0.557 nan 8.270 nan 0.000 0.519 322 L N 2.179 123.410 121.223 0.014 0.000 2.012 322 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 322 L C 2.137 179.029 176.870 0.037 0.000 1.073 322 L CA 2.340 57.204 54.840 0.040 0.000 0.748 322 L CB -0.696 41.402 42.059 0.065 0.000 0.891 322 L HN 0.821 nan 8.230 nan 0.000 0.431 323 S N -2.203 113.507 115.700 0.017 0.000 2.507 323 S HA -0.092 4.376 4.470 -0.003 0.000 0.235 323 S C 1.245 175.848 174.600 0.005 0.000 0.988 323 S CA 1.028 59.236 58.200 0.014 0.000 0.944 323 S CB -0.486 62.712 63.200 -0.002 0.000 0.762 323 S HN 0.551 nan 8.310 nan 0.000 0.526 324 D N 0.425 120.826 120.400 0.002 0.000 2.433 324 D HA 0.288 4.926 4.640 -0.003 0.000 0.211 324 D C 1.562 177.856 176.300 -0.009 0.000 1.114 324 D CA -0.117 53.879 54.000 -0.006 0.000 0.837 324 D CB 0.052 40.846 40.800 -0.010 0.000 0.984 324 D HN 0.311 nan 8.370 nan 0.000 0.505 325 L N 0.923 122.149 121.223 0.004 0.000 2.081 325 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 325 L C 2.348 179.190 176.870 -0.047 0.000 1.080 325 L CA 1.588 56.427 54.840 -0.002 0.000 0.754 325 L CB -0.421 41.664 42.059 0.044 0.000 0.893 325 L HN 0.114 nan 8.230 nan 0.000 0.433 326 G N -1.286 107.489 108.800 -0.041 0.000 2.442 326 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.219 326 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.219 326 G C 1.601 176.456 174.900 -0.076 0.000 1.141 326 G CA 0.913 45.970 45.100 -0.072 0.000 0.763 326 G HN 0.426 nan 8.290 nan 0.000 0.554 327 S N -0.215 115.454 115.700 -0.052 0.000 2.440 327 S HA -0.087 4.382 4.470 -0.003 0.000 0.238 327 S C 2.071 176.639 174.600 -0.053 0.000 1.010 327 S CA 1.169 59.342 58.200 -0.046 0.000 0.972 327 S CB 0.005 63.186 63.200 -0.031 0.000 0.774 327 S HN 0.233 nan 8.310 nan 0.000 0.501 328 V N 0.682 120.557 119.914 -0.066 0.000 3.644 328 V HA 0.219 4.337 4.120 -0.003 0.000 0.267 328 V C 1.170 177.202 176.094 -0.104 0.000 1.277 328 V CA 0.493 62.752 62.300 -0.068 0.000 1.096 328 V CB -0.305 31.486 31.823 -0.052 0.000 0.828 328 V HN 0.418 nan 8.190 nan 0.000 0.446 329 L N 0.826 121.961 121.223 -0.147 0.000 2.627 329 L HA 0.408 4.746 4.340 -0.003 0.000 0.232 329 L C 1.737 178.521 176.870 -0.143 0.000 1.150 329 L CA 0.445 55.164 54.840 -0.201 0.000 0.917 329 L CB -1.148 40.720 42.059 -0.320 0.000 1.104 329 L HN 0.443 nan 8.230 nan 0.000 0.445 330 G N 2.474 111.213 108.800 -0.101 0.000 2.596 330 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.334 330 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.334 330 G C 0.945 175.797 174.900 -0.079 0.000 1.351 330 G CA 0.800 45.854 45.100 -0.077 0.000 0.965 330 G HN 0.649 nan 8.290 nan 0.000 0.533 331 K N 0.345 120.706 120.400 -0.065 0.000 2.589 331 K HA -0.058 4.260 4.320 -0.003 0.000 0.195 331 K C 0.576 177.131 176.600 -0.075 0.000 1.040 331 K CA 1.409 57.659 56.287 -0.061 0.000 0.950 331 K CB 0.018 32.489 32.500 -0.047 0.000 0.781 331 K HN 0.372 nan 8.250 nan 0.000 0.486 332 D N 1.467 121.809 120.400 -0.096 0.000 2.483 332 D HA 0.040 4.678 4.640 -0.003 0.000 0.220 332 D C 0.686 176.896 176.300 -0.151 0.000 1.173 332 D CA -0.275 53.655 54.000 -0.116 0.000 0.964 332 D CB 0.691 41.415 40.800 -0.126 0.000 1.046 332 D HN 0.025 nan 8.370 nan 0.000 0.517 333 L N 2.688 123.829 121.223 -0.136 0.000 2.083 333 L HA -0.203 4.136 4.340 -0.003 0.000 0.209 333 L C 2.692 179.420 176.870 -0.237 0.000 1.083 333 L CA 1.394 56.143 54.840 -0.152 0.000 0.752 333 L CB -1.104 40.886 42.059 -0.115 0.000 0.899 333 L HN 0.423 nan 8.230 nan 0.000 0.433 334 S N -0.841 114.686 115.700 -0.288 0.000 2.359 334 S HA -0.248 4.220 4.470 -0.003 0.000 0.224 334 S C 1.805 175.878 174.600 -0.879 0.000 1.035 334 S CA 1.490 59.371 58.200 -0.531 0.000 1.018 334 S CB -0.594 62.358 63.200 -0.415 0.000 0.876 334 S HN 0.579 nan 8.310 nan 0.000 0.448 335 E N 1.312 121.218 120.200 -0.490 0.000 2.107 335 E HA -0.095 4.254 4.350 -0.003 0.000 0.191 335 E C 2.190 178.679 176.600 -0.185 0.000 0.982 335 E CA 1.009 57.247 56.400 -0.269 0.000 0.809 335 E CB -0.169 29.342 29.700 -0.314 0.000 0.756 335 E HN 0.698 nan 8.360 nan 0.000 0.459 336 K N 0.899 121.171 120.400 -0.214 0.000 2.097 336 K HA -0.179 4.139 4.320 -0.003 0.000 0.205 336 K C 2.284 178.836 176.600 -0.080 0.000 1.050 336 K CA 0.957 57.169 56.287 -0.125 0.000 0.938 336 K CB 0.165 32.595 32.500 -0.118 0.000 0.718 336 K HN -0.057 nan 8.250 nan 0.000 0.442 337 Q N 0.001 119.702 119.800 -0.165 0.000 2.119 337 Q HA -0.114 4.224 4.340 -0.003 0.000 0.201 337 Q C 1.858 177.874 176.000 0.027 0.000 0.972 337 Q CA 1.281 57.017 55.803 -0.112 0.000 0.847 337 Q CB -0.129 28.495 28.738 -0.190 0.000 0.903 337 Q HN 0.274 nan 8.270 nan 0.000 0.433 338 F N -0.293 119.693 119.950 0.059 0.000 2.095 338 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 338 F C 2.550 178.398 175.800 0.079 0.000 1.104 338 F CA 0.651 58.702 58.000 0.084 0.000 1.232 338 F CB -1.291 37.823 39.000 0.190 0.000 0.987 338 F HN -0.134 nan 8.300 nan 0.000 0.475 339 V N 0.314 120.410 119.914 0.303 0.000 2.287 339 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 339 V C 2.551 178.713 176.094 0.113 0.000 1.053 339 V CA 1.550 63.966 62.300 0.194 0.000 1.027 339 V CB -0.749 31.162 31.823 0.146 0.000 0.646 339 V HN 0.303 nan 8.190 nan 0.000 0.447 340 L N -0.559 120.713 121.223 0.081 0.000 2.083 340 L HA -0.208 4.130 4.340 -0.003 0.000 0.209 340 L C 2.584 179.483 176.870 0.047 0.000 1.083 340 L CA 1.615 56.484 54.840 0.048 0.000 0.752 340 L CB -0.554 41.518 42.059 0.023 0.000 0.899 340 L HN 0.363 nan 8.230 nan 0.000 0.433 341 E N -0.077 120.166 120.200 0.071 0.000 2.058 341 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 341 E C 2.178 178.789 176.600 0.019 0.000 0.997 341 E CA 1.261 57.692 56.400 0.051 0.000 0.801 341 E CB -0.065 29.693 29.700 0.097 0.000 0.746 341 E HN 0.175 nan 8.360 nan 0.000 0.450 342 V N 1.223 121.157 119.914 0.032 0.000 2.358 342 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 342 V C 2.088 178.168 176.094 -0.023 0.000 1.047 342 V CA 1.834 64.128 62.300 -0.009 0.000 1.035 342 V CB -0.442 31.382 31.823 0.002 0.000 0.658 342 V HN 0.283 nan 8.190 nan 0.000 0.452 343 E N 0.074 120.283 120.200 0.015 0.000 2.153 343 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 343 E C 2.219 178.816 176.600 -0.006 0.000 0.988 343 E CA 1.039 57.453 56.400 0.024 0.000 0.811 343 E CB -0.179 29.555 29.700 0.057 0.000 0.746 343 E HN 0.542 nan 8.360 nan 0.000 0.466 344 K N 0.798 121.191 120.400 -0.011 0.000 2.097 344 K HA -0.104 4.215 4.320 -0.003 0.000 0.206 344 K C 2.173 178.741 176.600 -0.055 0.000 1.049 344 K CA 0.741 57.014 56.287 -0.023 0.000 0.933 344 K CB -0.023 32.467 32.500 -0.017 0.000 0.717 344 K HN 0.056 nan 8.250 nan 0.000 0.442 345 I N 0.788 121.314 120.570 -0.073 0.000 2.286 345 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 345 I C 2.054 178.084 176.117 -0.145 0.000 1.104 345 I CA 0.880 62.117 61.300 -0.106 0.000 1.397 345 I CB -0.074 37.859 38.000 -0.110 0.000 1.072 345 I HN 0.131 nan 8.210 nan 0.000 0.417 346 L N -0.259 120.858 121.223 -0.177 0.000 2.056 346 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 346 L C 0.258 177.019 176.870 -0.182 0.000 1.078 346 L CA 1.248 55.913 54.840 -0.290 0.000 0.749 346 L CB -0.097 41.671 42.059 -0.484 0.000 0.901 346 L HN 0.196 nan 8.230 nan 0.000 0.433 347 D N -0.070 120.281 120.400 -0.082 0.000 2.443 347 D HA 0.236 4.874 4.640 -0.003 0.000 0.281 347 D C -2.289 173.996 176.300 -0.025 0.000 1.210 347 D CA -0.989 52.996 54.000 -0.025 0.000 0.875 347 D CB 0.952 41.779 40.800 0.044 0.000 1.125 347 D HN 0.053 nan 8.370 nan 0.000 0.503 348 P HA 0.031 nan 4.420 nan 0.000 0.270 348 P C 1.018 178.305 177.300 -0.022 0.000 1.223 348 P CA -0.112 62.964 63.100 -0.040 0.000 0.785 348 P CB 1.457 33.119 31.700 -0.064 0.000 0.923 349 E N 2.220 122.411 120.200 -0.014 0.000 2.160 349 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 349 E C 0.132 176.730 176.600 -0.002 0.000 0.991 349 E CA 0.802 57.199 56.400 -0.004 0.000 0.810 349 E CB -0.207 29.493 29.700 -0.000 0.000 0.742 349 E HN 0.495 nan 8.360 nan 0.000 0.466 350 R N 0.727 121.222 120.500 -0.008 0.000 2.740 350 R HA 0.457 4.795 4.340 -0.003 0.000 0.282 350 R C -1.060 175.233 176.300 -0.013 0.000 0.969 350 R CA -1.083 55.017 56.100 0.000 0.000 0.918 350 R CB 1.128 31.434 30.300 0.009 0.000 1.175 350 R HN -0.272 nan 8.270 nan 0.000 0.464 351 K N 0.775 121.175 120.400 0.001 0.000 2.527 351 K HA -0.081 4.237 4.320 -0.003 0.000 0.278 351 K C 0.992 177.560 176.600 -0.054 0.000 0.981 351 K CA 0.725 57.004 56.287 -0.013 0.000 1.009 351 K CB 0.628 33.140 32.500 0.019 0.000 0.895 351 K HN 0.875 nan 8.250 nan 0.000 0.493 352 S N 2.110 117.748 115.700 -0.103 0.000 2.383 352 S HA -0.058 4.410 4.470 -0.003 0.000 0.227 352 S C 1.655 176.103 174.600 -0.254 0.000 1.026 352 S CA 0.798 58.880 58.200 -0.197 0.000 0.981 352 S CB -0.458 62.625 63.200 -0.195 0.000 0.818 352 S HN 0.977 nan 8.310 nan 0.000 0.472 353 G N 1.243 109.967 108.800 -0.127 0.000 2.179 353 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 353 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 353 G C -0.154 174.715 174.900 -0.053 0.000 0.977 353 G CA 0.294 45.348 45.100 -0.076 0.000 0.641 353 G HN 1.054 nan 8.290 nan 0.000 0.533 354 E N 0.741 120.885 120.200 -0.093 0.000 2.529 354 E HA 0.322 4.670 4.350 -0.003 0.000 0.259 354 E C 0.998 177.553 176.600 -0.074 0.000 0.966 354 E CA 0.700 57.071 56.400 -0.048 0.000 0.937 354 E CB 0.354 29.998 29.700 -0.093 0.000 0.923 354 E HN 0.550 nan 8.360 nan 0.000 0.468 355 Q N 1.712 121.395 119.800 -0.196 0.000 2.408 355 Q HA -0.008 4.331 4.340 -0.003 0.000 0.205 355 Q C 1.158 176.783 176.000 -0.625 0.000 0.919 355 Q CA 0.134 55.699 55.803 -0.397 0.000 0.932 355 Q CB 0.060 28.412 28.738 -0.643 0.000 1.058 355 Q HN 0.649 nan 8.270 nan 0.000 0.517 356 H N 0.969 119.782 119.070 -0.430 0.000 2.290 356 H HA -0.143 4.411 4.556 -0.003 0.000 0.298 356 H C 2.035 177.248 175.328 -0.191 0.000 1.087 356 H CA 1.239 57.105 56.048 -0.303 0.000 1.291 356 H CB 0.180 29.861 29.762 -0.135 0.000 1.369 356 H HN 0.193 nan 8.280 nan 0.000 0.492 357 I N 0.690 121.236 120.570 -0.041 0.000 2.179 357 I HA -0.128 4.040 4.170 -0.003 0.000 0.242 357 I C -0.492 175.590 176.117 -0.059 0.000 1.088 357 I CA 0.796 62.049 61.300 -0.078 0.000 1.357 357 I CB -2.282 35.677 38.000 -0.069 0.000 1.051 357 I HN 0.150 nan 8.210 nan 0.000 0.409 358 P HA -0.203 nan 4.420 nan 0.000 0.216 358 P C 2.029 179.453 177.300 0.207 0.000 1.150 358 P CA 1.318 64.502 63.100 0.139 0.000 0.837 358 P CB -0.193 31.619 31.700 0.187 0.000 0.786 359 F N 0.155 120.035 119.950 -0.118 0.000 2.102 359 F HA -0.180 4.346 4.527 -0.003 0.000 0.298 359 F C 2.007 177.513 175.800 -0.491 0.000 1.105 359 F CA 1.514 59.173 58.000 -0.569 0.000 1.239 359 F CB -0.772 37.830 39.000 -0.664 0.000 0.991 359 F HN -0.227 nan 8.300 nan 0.000 0.474 360 I N 0.019 120.320 120.570 -0.447 0.000 2.226 360 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 360 I C 2.138 177.996 176.117 -0.431 0.000 1.100 360 I CA 1.834 62.682 61.300 -0.752 0.000 1.374 360 I CB -0.635 36.837 38.000 -0.880 0.000 1.057 360 I HN 0.136 nan 8.210 nan 0.000 0.413 361 D N 0.980 121.230 120.400 -0.251 0.000 2.144 361 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 361 D C 2.175 178.397 176.300 -0.129 0.000 0.984 361 D CA 1.465 55.383 54.000 -0.137 0.000 0.834 361 D CB 0.083 40.844 40.800 -0.064 0.000 0.955 361 D HN 0.288 nan 8.370 nan 0.000 0.465 362 A N 0.154 122.883 122.820 -0.151 0.000 1.865 362 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 362 A C 2.444 179.895 177.584 -0.223 0.000 1.191 362 A CA 1.356 53.312 52.037 -0.135 0.000 0.623 362 A CB -0.927 17.998 19.000 -0.125 0.000 0.826 362 A HN 0.359 nan 8.150 nan 0.000 0.444 363 L N -0.869 120.109 121.223 -0.408 0.000 2.056 363 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 363 L C 2.568 179.368 176.870 -0.117 0.000 1.078 363 L CA 1.047 55.692 54.840 -0.326 0.000 0.749 363 L CB -0.439 41.324 42.059 -0.494 0.000 0.901 363 L HN 0.365 nan 8.230 nan 0.000 0.433 364 L N -0.668 120.503 121.223 -0.086 0.000 2.162 364 L HA -0.056 4.282 4.340 -0.003 0.000 0.205 364 L C 1.444 178.306 176.870 -0.013 0.000 1.086 364 L CA 0.825 55.663 54.840 -0.004 0.000 0.778 364 L CB -0.253 41.824 42.059 0.029 0.000 0.928 364 L HN 0.355 nan 8.230 nan 0.000 0.446 365 N N -0.807 117.872 118.700 -0.034 0.000 2.187 365 N HA -0.011 4.727 4.740 -0.003 0.000 0.212 365 N C -0.184 175.317 175.510 -0.014 0.000 1.152 365 N CA 0.194 53.234 53.050 -0.018 0.000 0.872 365 N CB 0.546 39.022 38.487 -0.018 0.000 1.025 365 N HN 0.068 nan 8.380 nan 0.000 0.514 366 D N 0.777 121.164 120.400 -0.022 0.000 2.911 366 D HA -0.161 4.477 4.640 -0.003 0.000 0.227 366 D C -0.884 175.419 176.300 0.005 0.000 1.164 366 D CA 0.529 54.525 54.000 -0.007 0.000 0.782 366 D CB -1.367 39.436 40.800 0.005 0.000 1.094 366 D HN 0.115 nan 8.370 nan 0.000 0.425 367 N N 1.181 119.882 118.700 0.001 0.000 2.968 367 N HA 0.056 4.794 4.740 -0.003 0.000 0.271 367 N C -0.078 175.462 175.510 0.050 0.000 1.174 367 N CA -0.082 52.978 53.050 0.018 0.000 1.096 367 N CB 0.443 38.936 38.487 0.011 0.000 1.403 367 N HN 0.476 nan 8.380 nan 0.000 0.522 368 K N 0.082 120.517 120.400 0.058 0.000 2.436 368 K HA 0.532 4.850 4.320 -0.003 0.000 0.275 368 K C -0.324 176.345 176.600 0.115 0.000 0.999 368 K CA -0.392 55.958 56.287 0.105 0.000 0.980 368 K CB 0.933 33.485 32.500 0.086 0.000 0.919 368 K HN 0.185 nan 8.250 nan 0.000 0.484 369 A N 2.155 125.102 122.820 0.212 0.000 2.581 369 A HA 0.450 4.768 4.320 -0.003 0.000 0.290 369 A C -1.377 176.256 177.584 0.082 0.000 1.119 369 A CA -1.065 50.999 52.037 0.046 0.000 0.670 369 A CB 1.357 20.249 19.000 -0.180 0.000 1.280 369 A HN 0.821 nan 8.150 nan 0.000 0.425 370 R N 0.253 120.667 120.500 -0.144 0.000 2.297 370 R HA 0.639 4.978 4.340 -0.003 0.000 0.308 370 R C -1.718 174.424 176.300 -0.265 0.000 1.029 370 R CA -0.019 56.038 56.100 -0.072 0.000 0.929 370 R CB 0.312 30.537 30.300 -0.126 0.000 1.046 370 R HN 0.510 nan 8.270 nan 0.000 0.461 371 F N 2.139 122.124 119.950 0.059 0.000 2.611 371 F HA 0.427 4.952 4.527 -0.003 0.000 0.324 371 F C -0.377 175.440 175.800 0.028 0.000 1.061 371 F CA -0.928 57.132 58.000 0.099 0.000 0.954 371 F CB 2.064 41.207 39.000 0.237 0.000 1.301 371 F HN 0.063 nan 8.300 nan 0.000 0.482 372 V N 3.298 123.303 119.914 0.151 0.000 2.326 372 V HA 0.551 4.669 4.120 -0.003 0.000 0.281 372 V C -0.623 175.517 176.094 0.077 0.000 1.015 372 V CA -0.675 61.605 62.300 -0.032 0.000 0.823 372 V CB 1.154 32.720 31.823 -0.429 0.000 1.009 372 V HN 0.606 nan 8.190 nan 0.000 0.436 373 V N 2.135 122.048 119.914 -0.003 0.000 2.919 373 V HA 0.676 4.795 4.120 -0.003 0.000 0.316 373 V C -0.272 175.706 176.094 -0.193 0.000 1.077 373 V CA -0.926 61.235 62.300 -0.232 0.000 0.977 373 V CB 2.367 34.012 31.823 -0.296 0.000 1.039 373 V HN 0.681 nan 8.190 nan 0.000 0.441 374 N N 3.098 121.626 118.700 -0.286 0.000 2.469 374 N HA 0.647 5.385 4.740 -0.003 0.000 0.253 374 N C -0.828 174.608 175.510 -0.123 0.000 0.970 374 N CA -0.138 52.825 53.050 -0.146 0.000 0.940 374 N CB 1.735 40.153 38.487 -0.116 0.000 1.128 374 N HN 0.901 nan 8.380 nan 0.000 0.503 375 I N -1.249 119.293 120.570 -0.047 0.000 3.095 375 I HA 0.617 4.785 4.170 -0.003 0.000 0.310 375 I C -2.951 173.183 176.117 0.028 0.000 1.196 375 I CA -2.863 58.432 61.300 -0.008 0.000 0.985 375 I CB 2.272 40.274 38.000 0.003 0.000 1.250 375 I HN 0.047 nan 8.210 nan 0.000 0.446 376 P HA 0.066 nan 4.420 nan 0.000 0.264 376 P C -0.043 177.287 177.300 0.050 0.000 1.193 376 P CA 0.336 63.465 63.100 0.049 0.000 0.763 376 P CB 0.499 32.221 31.700 0.035 0.000 0.810 377 N N 3.950 122.688 118.700 0.063 0.000 2.043 377 N HA -0.215 4.523 4.740 -0.003 0.000 0.193 377 N C 0.075 175.619 175.510 0.057 0.000 1.037 377 N CA 1.348 54.434 53.050 0.059 0.000 0.851 377 N CB -0.570 37.960 38.487 0.071 0.000 1.027 377 N HN 0.271 nan 8.380 nan 0.000 0.422 378 K N -0.891 119.542 120.400 0.056 0.000 3.311 378 K HA -0.222 4.096 4.320 -0.003 0.000 0.270 378 K C 0.618 177.256 176.600 0.063 0.000 0.927 378 K CA 0.369 56.687 56.287 0.052 0.000 0.706 378 K CB -1.976 30.551 32.500 0.045 0.000 1.418 378 K HN 0.636 nan 8.250 nan 0.000 0.459 379 G N -0.377 108.469 108.800 0.077 0.000 2.184 379 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.264 379 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.264 379 G C 0.911 175.893 174.900 0.136 0.000 0.975 379 G CA 0.479 45.646 45.100 0.111 0.000 0.642 379 G HN 0.424 nan 8.290 nan 0.000 0.536 380 I N 0.418 121.037 120.570 0.082 0.000 2.142 380 I HA 0.012 4.181 4.170 -0.003 0.000 0.240 380 I C 1.525 177.640 176.117 -0.002 0.000 1.078 380 I CA 1.243 62.569 61.300 0.042 0.000 1.343 380 I CB -0.152 37.864 38.000 0.028 0.000 1.046 380 I HN 0.188 nan 8.210 nan 0.000 0.405 381 I N 0.604 121.187 120.570 0.021 0.000 2.315 381 I HA 0.132 4.300 4.170 -0.003 0.000 0.291 381 I C 0.016 176.188 176.117 0.093 0.000 1.006 381 I CA -0.338 60.956 61.300 -0.010 0.000 1.265 381 I CB 0.465 38.467 38.000 0.004 0.000 1.387 381 I HN 0.143 nan 8.210 nan 0.000 0.475 382 H N 4.621 123.695 119.070 0.006 0.000 2.815 382 H HA 0.173 4.727 4.556 -0.003 0.000 0.350 382 H C 1.210 176.537 175.328 -0.001 0.000 1.080 382 H CA 0.494 56.544 56.048 0.003 0.000 1.433 382 H CB 0.751 30.511 29.762 -0.003 0.000 1.432 382 H HN 0.985 nan 8.280 nan 0.000 0.592 383 G N 2.402 111.275 108.800 0.122 0.000 2.175 383 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 383 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 383 G C -0.162 174.775 174.900 0.062 0.000 0.982 383 G CA -0.149 44.991 45.100 0.066 0.000 0.641 383 G HN 0.399 nan 8.290 nan 0.000 0.527 384 I N 1.383 121.998 120.570 0.075 0.000 2.530 384 I HA 0.432 4.601 4.170 -0.003 0.000 0.297 384 I C -0.091 176.073 176.117 0.078 0.000 1.011 384 I CA -1.781 59.566 61.300 0.078 0.000 1.107 384 I CB 1.411 39.459 38.000 0.080 0.000 1.285 384 I HN -0.074 nan 8.210 nan 0.000 0.436 385 D N 4.056 124.505 120.400 0.081 0.000 2.419 385 D HA -0.016 4.623 4.640 -0.003 0.000 0.236 385 D C 0.790 177.133 176.300 0.072 0.000 1.165 385 D CA 0.088 54.131 54.000 0.070 0.000 0.882 385 D CB 0.969 41.810 40.800 0.069 0.000 1.201 385 D HN 0.362 nan 8.370 nan 0.000 0.443 386 D N 0.284 120.719 120.400 0.058 0.000 2.263 386 D HA -0.148 4.490 4.640 -0.003 0.000 0.208 386 D C 1.001 177.334 176.300 0.055 0.000 0.971 386 D CA 0.999 55.032 54.000 0.054 0.000 0.867 386 D CB 0.016 40.842 40.800 0.042 0.000 0.929 386 D HN 0.506 nan 8.370 nan 0.000 0.492 387 D N -0.388 120.046 120.400 0.057 0.000 2.368 387 D HA -0.003 4.635 4.640 -0.003 0.000 0.218 387 D C 0.094 176.438 176.300 0.073 0.000 1.112 387 D CA -0.236 53.796 54.000 0.053 0.000 0.834 387 D CB -0.072 40.750 40.800 0.037 0.000 0.953 387 D HN -0.127 nan 8.370 nan 0.000 0.505 388 V N 1.112 121.091 119.914 0.108 0.000 2.465 388 V HA 0.183 4.301 4.120 -0.003 0.000 0.279 388 V C 0.487 176.703 176.094 0.204 0.000 1.045 388 V CA -0.941 61.468 62.300 0.181 0.000 0.938 388 V CB 1.843 33.800 31.823 0.223 0.000 0.986 388 V HN -0.026 nan 8.190 nan 0.000 0.467 389 V N 6.740 126.819 119.914 0.274 0.000 2.470 389 V HA 0.256 4.375 4.120 -0.003 0.000 0.276 389 V C 0.238 176.449 176.094 0.195 0.000 1.040 389 V CA 0.051 62.481 62.300 0.216 0.000 1.008 389 V CB 1.416 33.354 31.823 0.192 0.000 0.990 389 V HN 0.753 nan 8.190 nan 0.000 0.477 390 V N 2.569 122.523 119.914 0.067 0.000 2.994 390 V HA 0.690 4.808 4.120 -0.003 0.000 0.318 390 V C -0.282 175.795 176.094 -0.028 0.000 1.085 390 V CA -0.938 61.351 62.300 -0.018 0.000 0.998 390 V CB 1.932 33.754 31.823 -0.003 0.000 1.063 390 V HN 0.860 nan 8.190 nan 0.000 0.447 391 E N 1.398 121.570 120.200 -0.047 0.000 2.114 391 E HA 0.641 4.989 4.350 -0.003 0.000 0.266 391 E C -0.863 175.734 176.600 -0.005 0.000 0.896 391 E CA -0.558 55.824 56.400 -0.030 0.000 0.750 391 E CB 1.601 31.288 29.700 -0.022 0.000 1.121 391 E HN 1.018 nan 8.360 nan 0.000 0.413 392 V N 1.080 120.991 119.914 -0.004 0.000 3.181 392 V HA 0.737 4.855 4.120 -0.003 0.000 0.308 392 V C -2.866 173.233 176.094 0.009 0.000 1.214 392 V CA -2.710 59.596 62.300 0.010 0.000 1.053 392 V CB 1.593 33.421 31.823 0.008 0.000 1.069 392 V HN 0.511 nan 8.190 nan 0.000 0.441 393 P HA 0.795 nan 4.420 nan 0.000 0.284 393 P C -0.938 176.378 177.300 0.026 0.000 1.258 393 P CA -0.213 62.882 63.100 -0.008 0.000 0.824 393 P CB 1.543 33.182 31.700 -0.101 0.000 1.038 394 A N 2.247 125.117 122.820 0.084 0.000 2.594 394 A HA 0.590 4.908 4.320 -0.003 0.000 0.295 394 A C -1.642 176.060 177.584 0.197 0.000 1.071 394 A CA -0.665 51.445 52.037 0.121 0.000 0.685 394 A CB 1.165 20.236 19.000 0.118 0.000 1.285 394 A HN 0.566 nan 8.150 nan 0.000 0.405 395 L N 2.193 123.533 121.223 0.195 0.000 2.292 395 L HA 0.740 5.078 4.340 -0.003 0.000 0.284 395 L C -1.160 175.869 176.870 0.266 0.000 1.065 395 L CA -0.101 54.883 54.840 0.240 0.000 0.806 395 L CB 1.051 43.227 42.059 0.194 0.000 1.175 395 L HN 0.481 nan 8.230 nan 0.000 0.431 396 V N 5.305 125.384 119.914 0.275 0.000 2.540 396 V HA 0.532 4.650 4.120 -0.003 0.000 0.302 396 V C -0.536 175.600 176.094 0.070 0.000 1.035 396 V CA -0.536 61.791 62.300 0.043 0.000 0.873 396 V CB 1.942 33.600 31.823 -0.275 0.000 0.992 396 V HN 0.969 nan 8.190 nan 0.000 0.428 397 D N 2.705 123.121 120.400 0.028 0.000 3.009 397 D HA 0.271 4.909 4.640 -0.003 0.000 0.318 397 D C 0.831 177.128 176.300 -0.006 0.000 1.273 397 D CA -0.416 53.610 54.000 0.044 0.000 1.001 397 D CB 0.747 41.621 40.800 0.124 0.000 1.411 397 D HN 0.374 nan 8.370 nan 0.000 0.577 398 K N -0.606 119.808 120.400 0.025 0.000 2.152 398 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 398 K C 0.735 177.368 176.600 0.055 0.000 1.048 398 K CA 1.346 57.645 56.287 0.020 0.000 0.933 398 K CB -0.531 31.987 32.500 0.029 0.000 0.721 398 K HN 0.187 nan 8.250 nan 0.000 0.447 399 N N 1.087 119.863 118.700 0.126 0.000 2.449 399 N HA 0.080 4.818 4.740 -0.003 0.000 0.191 399 N C 0.690 176.259 175.510 0.099 0.000 1.161 399 N CA 0.963 54.113 53.050 0.167 0.000 0.863 399 N CB 0.862 39.497 38.487 0.248 0.000 0.980 399 N HN 0.553 nan 8.380 nan 0.000 0.458 400 G N 0.809 109.592 108.800 -0.029 0.000 2.416 400 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.203 400 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.203 400 G C -0.809 173.828 174.900 -0.438 0.000 1.227 400 G CA -0.773 44.242 45.100 -0.142 0.000 1.041 400 G HN 0.109 nan 8.290 nan 0.000 0.546 401 I N 2.209 122.593 120.570 -0.309 0.000 2.342 401 I HA 0.365 4.534 4.170 -0.003 0.000 0.291 401 I C -0.293 175.564 176.117 -0.433 0.000 1.010 401 I CA -0.578 60.565 61.300 -0.262 0.000 1.308 401 I CB 1.165 39.185 38.000 0.035 0.000 1.400 401 I HN 0.380 nan 8.210 nan 0.000 0.488 402 H N 6.011 125.132 119.070 0.085 0.000 2.736 402 H HA 0.315 4.869 4.556 -0.003 0.000 0.271 402 H C -2.477 172.886 175.328 0.057 0.000 1.184 402 H CA -2.300 53.786 56.048 0.064 0.000 1.378 402 H CB 0.774 30.566 29.762 0.050 0.000 1.428 402 H HN 0.271 nan 8.280 nan 0.000 0.500 403 P HA -0.017 nan 4.420 nan 0.000 0.265 403 P C 0.408 177.749 177.300 0.068 0.000 1.193 403 P CA 0.264 63.412 63.100 0.080 0.000 0.765 403 P CB 1.262 32.998 31.700 0.060 0.000 0.823 404 E N 1.478 121.700 120.200 0.038 0.000 2.374 404 E HA 0.096 4.444 4.350 -0.003 0.000 0.260 404 E C 0.234 176.835 176.600 0.003 0.000 1.101 404 E CA -0.659 55.748 56.400 0.011 0.000 0.907 404 E CB 0.631 30.316 29.700 -0.025 0.000 1.014 404 E HN 0.319 nan 8.360 nan 0.000 0.427 405 K N 2.585 122.982 120.400 -0.005 0.000 2.276 405 K HA 0.109 4.427 4.320 -0.003 0.000 0.283 405 K C -0.507 176.073 176.600 -0.034 0.000 1.044 405 K CA -0.576 55.703 56.287 -0.013 0.000 0.944 405 K CB 0.466 32.962 32.500 -0.005 0.000 1.012 405 K HN 0.329 nan 8.250 nan 0.000 0.472 406 I N 5.502 126.036 120.570 -0.059 0.000 2.421 406 I HA 0.050 4.218 4.170 -0.003 0.000 0.291 406 I C 0.078 176.159 176.117 -0.060 0.000 1.089 406 I CA 0.323 61.585 61.300 -0.062 0.000 1.354 406 I CB -0.120 37.825 38.000 -0.091 0.000 1.413 406 I HN 0.740 nan 8.210 nan 0.000 0.513 407 E N 7.521 127.707 120.200 -0.023 0.000 2.311 407 E HA 0.552 4.901 4.350 -0.003 0.000 0.281 407 E C -3.085 173.530 176.600 0.025 0.000 0.905 407 E CA -1.938 54.458 56.400 -0.007 0.000 0.778 407 E CB 2.019 31.715 29.700 -0.007 0.000 1.240 407 E HN 0.136 nan 8.360 nan 0.000 0.410 408 P HA 0.180 nan 4.420 nan 0.000 0.270 408 P C -2.476 174.829 177.300 0.007 0.000 1.223 408 P CA -0.980 62.139 63.100 0.031 0.000 0.785 408 P CB -0.144 31.590 31.700 0.057 0.000 0.923 409 P HA 0.085 nan 4.420 nan 0.000 0.270 409 P C -0.253 177.026 177.300 -0.034 0.000 1.223 409 P CA 0.015 63.078 63.100 -0.061 0.000 0.785 409 P CB 0.316 31.981 31.700 -0.058 0.000 0.923 410 L N 3.039 124.231 121.223 -0.053 0.000 2.485 410 L HA 0.127 4.465 4.340 -0.003 0.000 0.275 410 L C -1.779 175.037 176.870 -0.089 0.000 1.207 410 L CA -1.414 53.387 54.840 -0.065 0.000 0.855 410 L CB -0.472 41.527 42.059 -0.101 0.000 1.114 410 L HN 0.286 nan 8.230 nan 0.000 0.485 411 P HA 0.006 nan 4.420 nan 0.000 0.269 411 P C -0.129 177.081 177.300 -0.151 0.000 1.215 411 P CA -0.252 62.778 63.100 -0.117 0.000 0.780 411 P CB 0.516 32.139 31.700 -0.128 0.000 0.898 412 D N 1.424 121.741 120.400 -0.139 0.000 2.149 412 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 412 D C 1.799 177.935 176.300 -0.272 0.000 0.990 412 D CA 1.357 55.253 54.000 -0.174 0.000 0.839 412 D CB -0.144 40.564 40.800 -0.152 0.000 0.948 412 D HN 0.376 nan 8.370 nan 0.000 0.460 413 R N 0.194 120.542 120.500 -0.253 0.000 2.096 413 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 413 R C 2.331 178.600 176.300 -0.052 0.000 1.127 413 R CA 0.577 56.530 56.100 -0.245 0.000 0.968 413 R CB -0.230 29.963 30.300 -0.178 0.000 0.861 413 R HN 0.105 nan 8.270 nan 0.000 0.440 414 V N 0.185 120.003 119.914 -0.160 0.000 2.307 414 V HA -0.194 3.924 4.120 -0.003 0.000 0.245 414 V C 2.272 178.207 176.094 -0.264 0.000 1.045 414 V CA 1.498 63.540 62.300 -0.429 0.000 1.024 414 V CB -0.198 31.102 31.823 -0.871 0.000 0.651 414 V HN 0.115 nan 8.190 nan 0.000 0.449 415 V N -0.200 119.589 119.914 -0.208 0.000 2.307 415 V HA -0.249 3.870 4.120 -0.003 0.000 0.245 415 V C 2.368 178.405 176.094 -0.095 0.000 1.045 415 V CA 2.080 64.308 62.300 -0.121 0.000 1.024 415 V CB -0.647 31.120 31.823 -0.094 0.000 0.651 415 V HN 0.520 nan 8.190 nan 0.000 0.449 416 K N -1.044 119.228 120.400 -0.214 0.000 2.076 416 K HA -0.064 4.255 4.320 -0.003 0.000 0.204 416 K C 1.919 178.506 176.600 -0.022 0.000 1.051 416 K CA 1.430 57.567 56.287 -0.249 0.000 0.949 416 K CB -0.131 31.991 32.500 -0.629 0.000 0.726 416 K HN 0.488 nan 8.250 nan 0.000 0.443 417 Y N -2.279 118.137 120.300 0.193 0.000 2.458 417 Y HA 0.120 4.669 4.550 -0.002 0.000 0.254 417 Y C 1.475 177.560 175.900 0.308 0.000 1.120 417 Y CA -0.545 57.735 58.100 0.300 0.000 1.282 417 Y CB -0.138 38.574 38.460 0.419 0.000 1.109 417 Y HN 0.066 nan 8.280 nan 0.000 0.526 418 Y N -0.710 119.634 120.300 0.073 0.000 2.740 418 Y HA 0.168 4.716 4.550 -0.003 0.000 0.257 418 Y C 1.861 177.618 175.900 -0.240 0.000 1.064 418 Y CA 0.586 58.449 58.100 -0.396 0.000 1.351 418 Y CB -0.349 37.674 38.460 -0.728 0.000 1.439 418 Y HN -0.152 nan 8.280 nan 0.000 0.488 419 L N 0.273 121.527 121.223 0.051 0.000 2.017 419 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 419 L C 2.472 179.385 176.870 0.072 0.000 1.073 419 L CA 1.629 56.503 54.840 0.057 0.000 0.745 419 L CB -0.556 41.536 42.059 0.056 0.000 0.894 419 L HN 0.172 nan 8.230 nan 0.000 0.432 420 R N -0.265 120.287 120.500 0.087 0.000 2.083 420 R HA -0.162 4.176 4.340 -0.003 0.000 0.237 420 R C -0.200 176.194 176.300 0.157 0.000 1.137 420 R CA 1.759 57.931 56.100 0.120 0.000 0.951 420 R CB -1.391 28.974 30.300 0.108 0.000 0.851 420 R HN 0.340 nan 8.270 nan 0.000 0.434 421 P HA -0.122 nan 4.420 nan 0.000 0.217 421 P C 0.800 178.239 177.300 0.231 0.000 1.151 421 P CA 1.049 64.288 63.100 0.230 0.000 0.828 421 P CB 0.055 31.962 31.700 0.345 0.000 0.788 422 R N 0.377 121.008 120.500 0.218 0.000 2.081 422 R HA -0.058 4.281 4.340 -0.003 0.000 0.235 422 R C 2.124 178.607 176.300 0.306 0.000 1.131 422 R CA 1.563 57.796 56.100 0.222 0.000 0.960 422 R CB -1.601 28.727 30.300 0.047 0.000 0.856 422 R HN 0.122 nan 8.270 nan 0.000 0.436 423 I N 0.123 120.870 120.570 0.295 0.000 2.226 423 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 423 I C 2.554 178.796 176.117 0.208 0.000 1.100 423 I CA 1.511 63.014 61.300 0.337 0.000 1.374 423 I CB -0.285 37.885 38.000 0.284 0.000 1.057 423 I HN 0.318 nan 8.210 nan 0.000 0.413 424 M N 0.650 120.358 119.600 0.180 0.000 2.108 424 M HA -0.264 4.215 4.480 -0.003 0.000 0.261 424 M C 2.421 178.816 176.300 0.159 0.000 1.066 424 M CA 1.921 57.311 55.300 0.149 0.000 1.107 424 M CB -0.167 32.517 32.600 0.139 0.000 1.356 424 M HN 0.094 nan 8.290 nan 0.000 0.406 425 R N -0.351 120.263 120.500 0.191 0.000 2.148 425 R HA -0.109 4.229 4.340 -0.003 0.000 0.227 425 R C 2.307 178.718 176.300 0.186 0.000 1.103 425 R CA 1.361 57.610 56.100 0.249 0.000 0.983 425 R CB -0.378 30.087 30.300 0.274 0.000 0.874 425 R HN 0.503 nan 8.270 nan 0.000 0.451 426 M N 1.028 120.676 119.600 0.080 0.000 2.132 426 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 426 M C 1.290 177.524 176.300 -0.109 0.000 1.065 426 M CA 1.827 57.039 55.300 -0.148 0.000 1.122 426 M CB -0.180 32.129 32.600 -0.485 0.000 1.365 426 M HN -0.010 nan 8.290 nan 0.000 0.411 427 E N 0.439 120.636 120.200 -0.005 0.000 2.077 427 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 427 E C 2.088 178.734 176.600 0.076 0.000 0.989 427 E CA 1.537 57.955 56.400 0.029 0.000 0.800 427 E CB -0.530 29.210 29.700 0.066 0.000 0.746 427 E HN 0.625 nan 8.360 nan 0.000 0.452 428 M N 0.361 120.047 119.600 0.143 0.000 2.086 428 M HA -0.157 4.322 4.480 -0.003 0.000 0.261 428 M C 2.474 178.927 176.300 0.255 0.000 1.067 428 M CA 1.668 57.113 55.300 0.242 0.000 1.116 428 M CB -0.404 32.409 32.600 0.356 0.000 1.348 428 M HN 0.069 nan 8.290 nan 0.000 0.407 429 A N 0.278 123.113 122.820 0.025 0.000 1.883 429 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 429 A C 2.004 179.548 177.584 -0.066 0.000 1.186 429 A CA 1.642 53.455 52.037 -0.372 0.000 0.624 429 A CB -0.750 17.790 19.000 -0.766 0.000 0.822 429 A HN 0.363 nan 8.150 nan 0.000 0.444 430 L N -0.575 120.624 121.223 -0.040 0.000 2.072 430 L HA -0.080 4.258 4.340 -0.003 0.000 0.205 430 L C 2.430 179.397 176.870 0.161 0.000 1.079 430 L CA 2.139 57.003 54.840 0.041 0.000 0.752 430 L CB -0.643 41.403 42.059 -0.022 0.000 0.906 430 L HN 0.623 nan 8.230 nan 0.000 0.436 431 E N -0.373 119.911 120.200 0.139 0.000 2.077 431 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 431 E C 2.218 178.949 176.600 0.219 0.000 0.989 431 E CA 1.145 57.638 56.400 0.155 0.000 0.800 431 E CB -0.026 29.750 29.700 0.126 0.000 0.746 431 E HN 0.437 nan 8.360 nan 0.000 0.452 432 A N 0.824 123.816 122.820 0.286 0.000 1.865 432 A HA -0.218 4.101 4.320 -0.003 0.000 0.217 432 A C 2.067 179.959 177.584 0.513 0.000 1.191 432 A CA 1.607 53.900 52.037 0.427 0.000 0.623 432 A CB -1.106 18.177 19.000 0.472 0.000 0.826 432 A HN 0.542 nan 8.150 nan 0.000 0.444 433 F N 0.480 120.625 119.950 0.325 0.000 2.095 433 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 433 F C 1.920 177.859 175.800 0.231 0.000 1.104 433 F CA 1.983 60.149 58.000 0.276 0.000 1.232 433 F CB -0.213 38.832 39.000 0.075 0.000 0.987 433 F HN 0.144 nan 8.300 nan 0.000 0.475 434 L N -0.390 120.973 121.223 0.235 0.000 2.109 434 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 434 L C 2.477 179.374 176.870 0.045 0.000 1.086 434 L CA 1.686 56.583 54.840 0.094 0.000 0.760 434 L CB -0.960 41.195 42.059 0.161 0.000 0.910 434 L HN 0.356 nan 8.230 nan 0.000 0.437 435 T N -4.454 110.138 114.554 0.063 0.000 3.051 435 T HA 0.174 4.522 4.350 -0.003 0.000 0.255 435 T C 1.515 176.118 174.700 -0.162 0.000 1.085 435 T CA 0.542 62.635 62.100 -0.011 0.000 1.109 435 T CB 0.469 69.353 68.868 0.026 0.000 0.921 435 T HN 0.398 nan 8.240 nan 0.000 0.488 436 G N 1.669 110.314 108.800 -0.258 0.000 2.143 436 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.248 436 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.248 436 G C -0.238 174.571 174.900 -0.152 0.000 0.991 436 G CA 0.145 44.751 45.100 -0.824 0.000 0.689 436 G HN 0.711 nan 8.290 nan 0.000 0.522 437 D N 0.175 120.624 120.400 0.081 0.000 2.393 437 D HA 0.368 5.007 4.640 -0.003 0.000 0.232 437 D C 1.545 177.950 176.300 0.176 0.000 1.192 437 D CA -0.747 53.318 54.000 0.108 0.000 0.882 437 D CB 0.360 41.199 40.800 0.065 0.000 1.038 437 D HN 0.034 nan 8.370 nan 0.000 0.499 438 I N 4.326 124.983 120.570 0.146 0.000 2.530 438 I HA -0.195 3.973 4.170 -0.003 0.000 0.257 438 I C 1.990 178.049 176.117 -0.097 0.000 1.179 438 I CA 1.174 62.429 61.300 -0.074 0.000 1.440 438 I CB 0.010 37.941 38.000 -0.115 0.000 1.087 438 I HN 0.348 nan 8.210 nan 0.000 0.440 439 R N -0.269 120.215 120.500 -0.027 0.000 2.241 439 R HA -0.115 4.223 4.340 -0.003 0.000 0.224 439 R C 2.000 178.275 176.300 -0.041 0.000 1.101 439 R CA 0.952 57.035 56.100 -0.028 0.000 0.995 439 R CB -0.254 30.062 30.300 0.027 0.000 0.870 439 R HN 0.347 nan 8.270 nan 0.000 0.463 440 I N 0.677 121.244 120.570 -0.006 0.000 2.202 440 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 440 I C 2.225 178.298 176.117 -0.073 0.000 1.091 440 I CA 1.493 62.805 61.300 0.019 0.000 1.368 440 I CB -0.650 37.422 38.000 0.120 0.000 1.058 440 I HN 0.149 nan 8.210 nan 0.000 0.410 441 I N 0.646 121.137 120.570 -0.132 0.000 2.315 441 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 441 I C 2.413 178.287 176.117 -0.404 0.000 1.117 441 I CA 1.131 62.261 61.300 -0.283 0.000 1.404 441 I CB -0.380 37.440 38.000 -0.301 0.000 1.071 441 I HN 0.193 nan 8.210 nan 0.000 0.419 442 K N 0.510 120.667 120.400 -0.405 0.000 2.097 442 K HA -0.233 4.085 4.320 -0.003 0.000 0.206 442 K C 2.046 178.101 176.600 -0.908 0.000 1.049 442 K CA 1.403 57.282 56.287 -0.681 0.000 0.933 442 K CB -0.131 32.006 32.500 -0.604 0.000 0.717 442 K HN 0.121 nan 8.250 nan 0.000 0.442 443 E N 1.532 121.473 120.200 -0.431 0.000 2.077 443 E HA -0.183 4.166 4.350 -0.003 0.000 0.193 443 E C 1.837 178.344 176.600 -0.154 0.000 0.989 443 E CA 0.804 57.119 56.400 -0.140 0.000 0.800 443 E CB -0.215 29.490 29.700 0.009 0.000 0.746 443 E HN 0.173 nan 8.360 nan 0.000 0.452 444 L N 0.109 121.184 121.223 -0.245 0.000 2.013 444 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 444 L C 2.158 178.878 176.870 -0.251 0.000 1.073 444 L CA 1.814 56.489 54.840 -0.275 0.000 0.753 444 L CB -0.432 41.289 42.059 -0.563 0.000 0.890 444 L HN 0.258 nan 8.230 nan 0.000 0.432 445 L N -1.899 119.114 121.223 -0.350 0.000 2.141 445 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 445 L C 2.502 179.331 176.870 -0.069 0.000 1.094 445 L CA 0.752 55.441 54.840 -0.252 0.000 0.763 445 L CB -0.781 41.065 42.059 -0.354 0.000 0.908 445 L HN 0.281 nan 8.230 nan 0.000 0.437 446 Y N 0.505 120.771 120.300 -0.058 0.000 2.274 446 Y HA -0.184 4.364 4.550 -0.003 0.000 0.290 446 Y C 2.576 178.459 175.900 -0.027 0.000 1.145 446 Y CA 0.926 59.006 58.100 -0.034 0.000 1.203 446 Y CB -0.568 37.870 38.460 -0.035 0.000 0.984 446 Y HN 0.112 nan 8.280 nan 0.000 0.533 447 R N -0.280 120.289 120.500 0.114 0.000 2.276 447 R HA -0.006 4.333 4.340 -0.003 0.000 0.196 447 R C 0.318 176.636 176.300 0.031 0.000 0.961 447 R CA 0.088 56.225 56.100 0.061 0.000 1.024 447 R CB -0.029 30.299 30.300 0.046 0.000 0.940 447 R HN 0.138 nan 8.270 nan 0.000 0.480 448 D N 1.925 122.339 120.400 0.024 0.000 2.458 448 D HA -0.010 4.628 4.640 -0.003 0.000 0.243 448 D C -1.336 174.942 176.300 -0.036 0.000 1.146 448 D CA -1.566 52.443 54.000 0.015 0.000 0.877 448 D CB 1.411 42.246 40.800 0.059 0.000 1.176 448 D HN -0.022 nan 8.370 nan 0.000 0.461 449 P HA -0.110 nan 4.420 nan 0.000 0.222 449 P C 0.819 177.981 177.300 -0.229 0.000 1.147 449 P CA 0.838 63.826 63.100 -0.187 0.000 0.790 449 P CB 0.307 31.845 31.700 -0.271 0.000 0.780 450 R N -0.825 119.514 120.500 -0.268 0.000 2.275 450 R HA 0.107 4.445 4.340 -0.003 0.000 0.199 450 R C 0.666 176.794 176.300 -0.287 0.000 0.989 450 R CA 0.396 56.313 56.100 -0.305 0.000 1.016 450 R CB -0.438 29.657 30.300 -0.341 0.000 0.918 450 R HN 0.122 nan 8.270 nan 0.000 0.473 451 T N 1.332 115.823 114.554 -0.106 0.000 2.851 451 T HA 0.138 4.486 4.350 -0.003 0.000 0.298 451 T C 0.915 175.581 174.700 -0.058 0.000 0.977 451 T CA -0.072 62.002 62.100 -0.042 0.000 1.126 451 T CB 1.307 70.247 68.868 0.120 0.000 0.916 451 T HN -0.025 nan 8.240 nan 0.000 0.529 452 K N 1.190 121.551 120.400 -0.065 0.000 2.425 452 K HA 0.211 4.529 4.320 -0.003 0.000 0.201 452 K C 0.695 177.284 176.600 -0.019 0.000 1.128 452 K CA 0.117 56.373 56.287 -0.052 0.000 1.000 452 K CB 0.720 33.176 32.500 -0.074 0.000 0.961 452 K HN 0.706 nan 8.250 nan 0.000 0.555 453 S N -0.597 115.109 115.700 0.009 0.000 2.587 453 S HA 0.301 4.770 4.470 -0.003 0.000 0.269 453 S C -0.301 174.339 174.600 0.066 0.000 1.154 453 S CA -0.651 57.561 58.200 0.021 0.000 0.824 453 S CB 1.449 64.654 63.200 0.008 0.000 1.118 453 S HN -0.175 nan 8.310 nan 0.000 0.462 454 D N 1.079 121.514 120.400 0.058 0.000 2.144 454 D HA -0.052 4.586 4.640 -0.003 0.000 0.200 454 D C 1.599 177.946 176.300 0.079 0.000 0.978 454 D CA 1.566 55.635 54.000 0.115 0.000 0.833 454 D CB -0.140 40.690 40.800 0.049 0.000 0.961 454 D HN 0.802 nan 8.370 nan 0.000 0.470 455 E N 0.545 120.766 120.200 0.036 0.000 2.110 455 E HA -0.231 4.118 4.350 -0.003 0.000 0.193 455 E C 1.978 178.572 176.600 -0.010 0.000 0.988 455 E CA 0.836 57.243 56.400 0.011 0.000 0.804 455 E CB 0.056 29.764 29.700 0.013 0.000 0.745 455 E HN 0.283 nan 8.360 nan 0.000 0.458 456 Q N 0.323 120.135 119.800 0.020 0.000 2.084 456 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 456 Q C 2.184 178.183 176.000 -0.002 0.000 0.978 456 Q CA 1.804 57.625 55.803 0.030 0.000 0.844 456 Q CB 0.066 28.840 28.738 0.061 0.000 0.898 456 Q HN 0.241 nan 8.270 nan 0.000 0.426 457 V N 1.595 121.532 119.914 0.038 0.000 2.295 457 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 457 V C 2.378 178.390 176.094 -0.136 0.000 1.049 457 V CA 2.018 64.296 62.300 -0.036 0.000 1.024 457 V CB -0.587 31.213 31.823 -0.037 0.000 0.648 457 V HN 0.389 nan 8.190 nan 0.000 0.447 458 E N 0.279 120.422 120.200 -0.095 0.000 2.085 458 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 458 E C 2.257 178.744 176.600 -0.189 0.000 0.994 458 E CA 1.352 57.682 56.400 -0.116 0.000 0.801 458 E CB -0.219 29.445 29.700 -0.061 0.000 0.743 458 E HN 0.572 nan 8.360 nan 0.000 0.453 459 K N 0.373 120.610 120.400 -0.272 0.000 2.103 459 K HA -0.041 4.277 4.320 -0.003 0.000 0.204 459 K C 2.189 178.378 176.600 -0.685 0.000 1.052 459 K CA 0.635 56.657 56.287 -0.443 0.000 0.945 459 K CB -0.129 32.062 32.500 -0.514 0.000 0.722 459 K HN -0.049 nan 8.250 nan 0.000 0.443 460 V N 1.475 120.942 119.914 -0.746 0.000 2.427 460 V HA -0.191 3.928 4.120 -0.003 0.000 0.248 460 V C 1.802 177.742 176.094 -0.257 0.000 1.051 460 V CA 1.488 63.485 62.300 -0.505 0.000 1.048 460 V CB -0.155 31.556 31.823 -0.187 0.000 0.666 460 V HN 0.255 nan 8.190 nan 0.000 0.456 461 I N -0.157 120.260 120.570 -0.254 0.000 2.252 461 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 461 I C 2.529 178.561 176.117 -0.141 0.000 1.102 461 I CA 1.802 62.981 61.300 -0.202 0.000 1.385 461 I CB -0.396 37.468 38.000 -0.226 0.000 1.064 461 I HN 0.386 nan 8.210 nan 0.000 0.414 462 E N 0.601 120.717 120.200 -0.140 0.000 2.058 462 E HA -0.304 4.044 4.350 -0.003 0.000 0.194 462 E C 2.047 178.624 176.600 -0.039 0.000 0.997 462 E CA 1.475 57.825 56.400 -0.082 0.000 0.801 462 E CB -0.141 29.512 29.700 -0.078 0.000 0.746 462 E HN 0.463 nan 8.360 nan 0.000 0.450 463 E N 0.738 120.917 120.200 -0.035 0.000 2.110 463 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 463 E C 2.037 178.664 176.600 0.046 0.000 0.988 463 E CA 0.801 57.226 56.400 0.041 0.000 0.804 463 E CB 0.014 29.796 29.700 0.136 0.000 0.745 463 E HN 0.224 nan 8.360 nan 0.000 0.458 464 I N 0.582 121.163 120.570 0.018 0.000 2.252 464 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 464 I C 2.155 178.313 176.117 0.069 0.000 1.102 464 I CA 0.809 62.131 61.300 0.037 0.000 1.385 464 I CB -0.121 37.879 38.000 -0.000 0.000 1.064 464 I HN 0.194 nan 8.210 nan 0.000 0.414 465 L N 0.464 121.706 121.223 0.031 0.000 2.275 465 L HA -0.091 4.247 4.340 -0.003 0.000 0.215 465 L C 2.404 179.306 176.870 0.053 0.000 1.119 465 L CA 0.710 55.577 54.840 0.045 0.000 0.790 465 L CB -0.489 41.575 42.059 0.010 0.000 0.919 465 L HN 0.213 nan 8.230 nan 0.000 0.443 466 A N -0.464 122.385 122.820 0.048 0.000 2.251 466 A HA 0.221 4.540 4.320 -0.003 0.000 0.209 466 A C 0.997 178.621 177.584 0.066 0.000 1.187 466 A CA -0.232 51.834 52.037 0.049 0.000 0.823 466 A CB -0.205 18.819 19.000 0.040 0.000 0.846 466 A HN 0.203 nan 8.150 nan 0.000 0.486 467 L N -0.152 121.127 121.223 0.093 0.000 2.461 467 L HA 0.095 4.433 4.340 -0.003 0.000 0.272 467 L C -1.367 175.564 176.870 0.102 0.000 1.197 467 L CA -1.382 53.526 54.840 0.114 0.000 0.836 467 L CB 0.556 42.723 42.059 0.179 0.000 1.105 467 L HN 0.082 nan 8.230 nan 0.000 0.477 468 P HA -0.144 nan 4.420 nan 0.000 0.218 468 P C 0.751 178.088 177.300 0.062 0.000 1.149 468 P CA 0.985 64.124 63.100 0.065 0.000 0.817 468 P CB 0.238 31.971 31.700 0.055 0.000 0.785 469 E N -0.957 119.294 120.200 0.084 0.000 2.338 469 E HA -0.082 4.266 4.350 -0.003 0.000 0.197 469 E C 0.781 177.403 176.600 0.036 0.000 1.007 469 E CA 0.699 57.124 56.400 0.043 0.000 0.849 469 E CB -0.820 28.897 29.700 0.027 0.000 0.774 469 E HN 0.249 nan 8.360 nan 0.000 0.506 470 N N 0.664 119.414 118.700 0.084 0.000 2.320 470 N HA -0.003 4.735 4.740 -0.003 0.000 0.237 470 N C 0.803 176.344 175.510 0.052 0.000 1.129 470 N CA 0.084 53.185 53.050 0.086 0.000 0.854 470 N CB 0.665 39.240 38.487 0.147 0.000 1.083 470 N HN 0.088 nan 8.380 nan 0.000 0.504 471 E N 1.337 121.558 120.200 0.036 0.000 2.077 471 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 471 E C 1.286 177.887 176.600 0.001 0.000 0.989 471 E CA 1.462 57.874 56.400 0.019 0.000 0.800 471 E CB 0.204 29.913 29.700 0.016 0.000 0.746 471 E HN 0.157 nan 8.360 nan 0.000 0.452 472 E N 0.004 120.206 120.200 0.005 0.000 2.106 472 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 472 E C 2.091 178.619 176.600 -0.120 0.000 0.984 472 E CA 0.921 57.312 56.400 -0.015 0.000 0.806 472 E CB -0.408 29.316 29.700 0.040 0.000 0.750 472 E HN 0.424 nan 8.360 nan 0.000 0.458 473 M N 0.568 120.083 119.600 -0.142 0.000 2.080 473 M HA -0.209 4.269 4.480 -0.003 0.000 0.260 473 M C 2.440 178.661 176.300 -0.132 0.000 1.068 473 M CA 1.545 56.614 55.300 -0.384 0.000 1.109 473 M CB -0.022 32.535 32.600 -0.071 0.000 1.342 473 M HN -0.083 nan 8.290 nan 0.000 0.405 474 R N 0.372 120.861 120.500 -0.018 0.000 2.081 474 R HA -0.215 4.123 4.340 -0.003 0.000 0.235 474 R C 2.284 178.578 176.300 -0.011 0.000 1.131 474 R CA 2.056 58.170 56.100 0.023 0.000 0.960 474 R CB -0.289 30.023 30.300 0.019 0.000 0.856 474 R HN 0.410 nan 8.270 nan 0.000 0.436 475 K N -0.665 119.709 120.400 -0.044 0.000 2.057 475 K HA -0.247 4.072 4.320 -0.003 0.000 0.207 475 K C 2.096 178.634 176.600 -0.103 0.000 1.049 475 K CA 1.984 58.238 56.287 -0.055 0.000 0.931 475 K CB -0.314 32.161 32.500 -0.042 0.000 0.714 475 K HN 0.261 nan 8.250 nan 0.000 0.440 476 H N -0.808 118.086 119.070 -0.293 0.000 2.387 476 H HA -0.158 4.396 4.556 -0.003 0.000 0.299 476 H C 0.808 175.860 175.328 -0.460 0.000 1.099 476 H CA 2.044 57.819 56.048 -0.457 0.000 1.315 476 H CB -0.053 29.210 29.762 -0.831 0.000 1.380 476 H HN 0.275 nan 8.280 nan 0.000 0.513 477 Y N -0.598 119.530 120.300 -0.287 0.000 2.461 477 Y HA 0.175 4.723 4.550 -0.002 0.000 0.277 477 Y C 0.346 176.138 175.900 -0.179 0.000 1.182 477 Y CA -0.364 57.579 58.100 -0.263 0.000 1.276 477 Y CB -0.034 38.334 38.460 -0.155 0.000 1.087 477 Y HN 0.159 nan 8.280 nan 0.000 0.519 478 L N 0.528 121.720 121.223 -0.052 0.000 2.453 478 L HA 0.189 4.528 4.340 -0.003 0.000 0.261 478 L C 0.803 177.641 176.870 -0.054 0.000 1.179 478 L CA -0.119 54.698 54.840 -0.038 0.000 0.813 478 L CB 0.409 42.442 42.059 -0.043 0.000 1.110 478 L HN 0.286 nan 8.230 nan 0.000 0.466 479 K N -0.304 120.075 120.400 -0.035 0.000 4.636 479 K HA -0.267 4.052 4.320 -0.003 0.000 0.209 479 K C 0.070 176.653 176.600 -0.029 0.000 0.939 479 K CA 1.618 57.885 56.287 -0.033 0.000 0.667 479 K CB -1.055 31.419 32.500 -0.043 0.000 0.733 479 K HN 0.939 nan 8.250 nan 0.000 0.724 480 R N 0.000 120.478 120.500 -0.037 0.000 2.786 480 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 480 R CA 0.000 nan 56.100 nan 0.000 0.921 480 R CB 0.000 nan 30.300 nan 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535