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 1usy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFLDFEKVF SFYSKATKKG FSPFFVPALE KAEEPAGNFF LDRKGNLFSI DATA SEQUENCE REDFTKTVLN HRKRYSPDSQ IKVWYADFVY RYSGSDLVAE YQLGLEKVPR DATA SEQUENCE NSLDDSLEVL EIIVESASEF FEGPVIVEIG HTGVYEDLLK EIPKDLHEKV DATA SEQUENCE LNLIDTKNLA EIEFLSHMKK IDLSRVEKII EDSIYRRSPE HLKTMDLPLS DATA SEQUENCE VREDLLSASS FLQEKFPTVS VEIDLTLART IEEYCGLIFT IYDTSSSRLV DATA SEQUENCE AAGGEYTVNG EKGVGGSIFL EGKTC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.632 32.600 0.052 0.000 1.302 2 D N 2.568 123.033 120.400 0.108 0.000 2.705 2 D HA -0.213 4.427 4.640 -0.001 0.000 0.240 2 D C -0.854 175.517 176.300 0.118 0.000 1.137 2 D CA 1.151 55.215 54.000 0.106 0.000 0.677 2 D CB -1.089 39.756 40.800 0.075 0.000 1.049 2 D HN 0.538 nan 8.370 nan 0.000 0.427 3 F N 0.546 120.496 119.950 -0.001 0.000 2.379 3 F HA 0.525 5.051 4.527 -0.001 0.000 0.332 3 F C -0.438 175.335 175.800 -0.045 0.000 1.096 3 F CA -0.810 57.178 58.000 -0.021 0.000 1.105 3 F CB 0.892 39.880 39.000 -0.021 0.000 1.189 3 F HN 0.031 nan 8.300 nan 0.000 0.515 4 L N 4.968 125.610 121.223 -0.968 0.000 2.386 4 L HA 0.341 4.681 4.340 -0.001 0.000 0.271 4 L C -1.165 175.097 176.870 -1.014 0.000 0.993 4 L CA -0.597 53.822 54.840 -0.703 0.000 0.819 4 L CB 1.561 43.301 42.059 -0.531 0.000 1.294 4 L HN 0.605 nan 8.230 nan 0.000 0.414 5 D N 3.001 123.166 120.400 -0.391 0.000 2.455 5 D HA -0.021 4.619 4.640 -0.001 0.000 0.234 5 D C 0.688 176.863 176.300 -0.208 0.000 1.224 5 D CA 0.368 54.264 54.000 -0.174 0.000 0.999 5 D CB 0.063 40.853 40.800 -0.016 0.000 1.072 5 D HN 0.471 nan 8.370 nan 0.000 0.514 6 F N 2.494 122.247 119.950 -0.328 0.000 2.456 6 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 6 F C 1.901 177.650 175.800 -0.085 0.000 1.104 6 F CA 0.657 58.530 58.000 -0.212 0.000 1.435 6 F CB 0.326 39.207 39.000 -0.197 0.000 1.078 6 F HN 0.332 nan 8.300 nan 0.000 0.546 7 E N 0.367 120.598 120.200 0.051 0.000 2.147 7 E HA -0.293 4.056 4.350 -0.001 0.000 0.199 7 E C 2.020 178.571 176.600 -0.082 0.000 1.005 7 E CA 1.742 58.167 56.400 0.041 0.000 0.810 7 E CB -0.002 29.725 29.700 0.044 0.000 0.736 7 E HN 0.426 nan 8.360 nan 0.000 0.460 8 K N -0.477 119.733 120.400 -0.317 0.000 2.103 8 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 8 K C 2.044 178.331 176.600 -0.522 0.000 1.052 8 K CA 1.039 56.895 56.287 -0.720 0.000 0.945 8 K CB 0.159 31.954 32.500 -1.176 0.000 0.722 8 K HN 0.003 nan 8.250 nan 0.000 0.443 9 V N 1.109 120.750 119.914 -0.457 0.000 2.343 9 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 9 V C 1.978 177.905 176.094 -0.279 0.000 1.051 9 V CA 1.714 63.779 62.300 -0.391 0.000 1.036 9 V CB -0.559 30.870 31.823 -0.656 0.000 0.654 9 V HN 0.237 nan 8.190 nan 0.000 0.451 10 F N 1.203 120.884 119.950 -0.449 0.000 2.134 10 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 10 F C 2.744 178.544 175.800 0.001 0.000 1.097 10 F CA 1.798 59.722 58.000 -0.127 0.000 1.264 10 F CB -0.548 38.432 39.000 -0.034 0.000 1.001 10 F HN 0.100 nan 8.300 nan 0.000 0.479 11 S N -0.129 115.537 115.700 -0.058 0.000 2.359 11 S HA -0.285 4.185 4.470 -0.001 0.000 0.224 11 S C 2.121 176.646 174.600 -0.126 0.000 1.035 11 S CA 1.651 59.801 58.200 -0.084 0.000 1.018 11 S CB -1.052 62.267 63.200 0.199 0.000 0.876 11 S HN 0.495 nan 8.310 nan 0.000 0.448 12 F N 1.271 121.158 119.950 -0.106 0.000 2.134 12 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 12 F C 2.057 177.544 175.800 -0.522 0.000 1.097 12 F CA 1.793 59.683 58.000 -0.184 0.000 1.264 12 F CB -0.945 38.022 39.000 -0.054 0.000 1.001 12 F HN 0.456 nan 8.300 nan 0.000 0.479 13 Y N 0.806 120.634 120.300 -0.786 0.000 2.207 13 Y HA -0.207 4.343 4.550 -0.001 0.000 0.287 13 Y C 2.338 177.729 175.900 -0.848 0.000 1.156 13 Y CA 1.765 59.140 58.100 -1.208 0.000 1.182 13 Y CB -1.013 36.901 38.460 -0.909 0.000 0.979 13 Y HN 0.072 nan 8.280 nan 0.000 0.521 14 S N 0.446 115.517 115.700 -1.048 0.000 2.368 14 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 14 S C 1.811 176.023 174.600 -0.647 0.000 1.029 14 S CA 1.448 59.092 58.200 -0.928 0.000 0.988 14 S CB -0.241 62.488 63.200 -0.786 0.000 0.838 14 S HN 0.466 nan 8.310 nan 0.000 0.462 15 K N 1.701 121.755 120.400 -0.576 0.000 2.063 15 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 15 K C 2.417 178.710 176.600 -0.511 0.000 1.048 15 K CA 1.359 57.362 56.287 -0.472 0.000 0.928 15 K CB -0.357 31.875 32.500 -0.448 0.000 0.713 15 K HN 0.348 nan 8.250 nan 0.000 0.442 16 A N 1.219 123.587 122.820 -0.754 0.000 1.872 16 A HA -0.082 4.237 4.320 -0.001 0.000 0.214 16 A C 1.595 179.057 177.584 -0.204 0.000 1.187 16 A CA 1.592 53.267 52.037 -0.602 0.000 0.614 16 A CB -0.765 17.672 19.000 -0.938 0.000 0.826 16 A HN 0.403 nan 8.150 nan 0.000 0.442 17 T N -2.135 112.195 114.554 -0.373 0.000 4.313 17 T HA 0.544 4.894 4.350 -0.001 0.000 0.272 17 T C 0.207 174.790 174.700 -0.196 0.000 1.298 17 T CA 0.256 62.252 62.100 -0.173 0.000 1.124 17 T CB 0.287 69.022 68.868 -0.221 0.000 1.352 17 T HN 0.485 nan 8.240 nan 0.000 1.013 18 K N -0.284 120.051 120.400 -0.108 0.000 2.503 18 K HA 0.105 4.425 4.320 -0.001 0.000 0.153 18 K C 1.104 177.682 176.600 -0.036 0.000 1.954 18 K CA -0.281 55.946 56.287 -0.100 0.000 1.268 18 K CB 0.422 32.827 32.500 -0.158 0.000 2.075 18 K HN -0.080 nan 8.250 nan 0.000 0.552 19 K N 0.575 120.992 120.400 0.028 0.000 2.417 19 K HA 0.207 4.527 4.320 -0.001 0.000 0.196 19 K C 0.667 177.281 176.600 0.024 0.000 1.023 19 K CA 0.886 57.232 56.287 0.099 0.000 1.122 19 K CB 0.978 33.650 32.500 0.287 0.000 0.850 19 K HN 0.429 nan 8.250 nan 0.000 0.521 20 G N 1.495 110.307 108.800 0.021 0.000 2.143 20 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 20 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 20 G C -0.146 174.701 174.900 -0.089 0.000 0.991 20 G CA -0.254 44.817 45.100 -0.049 0.000 0.689 20 G HN 0.188 nan 8.290 nan 0.000 0.522 21 F N 1.346 121.327 119.950 0.052 0.000 2.389 21 F HA 0.634 5.161 4.527 -0.001 0.000 0.337 21 F C 0.959 176.948 175.800 0.316 0.000 1.112 21 F CA 0.003 58.099 58.000 0.160 0.000 1.192 21 F CB 1.718 40.822 39.000 0.174 0.000 1.185 21 F HN 0.214 nan 8.300 nan 0.000 0.552 22 S N 3.390 119.358 115.700 0.448 0.000 2.568 22 S HA 0.708 5.177 4.470 -0.001 0.000 0.302 22 S C -3.017 171.665 174.600 0.138 0.000 1.082 22 S CA -1.923 56.491 58.200 0.357 0.000 1.009 22 S CB 1.932 65.255 63.200 0.205 0.000 1.069 22 S HN 0.224 nan 8.310 nan 0.000 0.500 23 P HA 0.316 nan 4.420 nan 0.000 0.275 23 P C -1.294 175.922 177.300 -0.139 0.000 1.227 23 P CA -0.201 62.571 63.100 -0.547 0.000 0.781 23 P CB 0.047 31.685 31.700 -0.103 0.000 0.906 24 F N 3.773 123.464 119.950 -0.431 0.000 2.716 24 F HA 0.522 5.048 4.527 -0.001 0.000 0.354 24 F C -1.869 173.780 175.800 -0.251 0.000 1.168 24 F CA -0.852 57.038 58.000 -0.184 0.000 1.045 24 F CB 0.502 39.421 39.000 -0.134 0.000 1.311 24 F HN 0.040 nan 8.300 nan 0.000 0.477 25 F N 6.163 125.824 119.950 -0.483 0.000 2.477 25 F HA 0.669 5.196 4.527 -0.001 0.000 0.335 25 F C -0.469 175.090 175.800 -0.401 0.000 1.130 25 F CA -1.049 56.756 58.000 -0.325 0.000 0.948 25 F CB 1.890 40.787 39.000 -0.172 0.000 1.154 25 F HN 0.324 nan 8.300 nan 0.000 0.439 26 V N 1.249 121.036 119.914 -0.212 0.000 3.078 26 V HA 0.761 4.880 4.120 -0.001 0.000 0.311 26 V C -2.771 173.299 176.094 -0.040 0.000 1.138 26 V CA -2.866 59.330 62.300 -0.175 0.000 1.007 26 V CB 1.645 33.266 31.823 -0.337 0.000 1.045 26 V HN 0.440 nan 8.190 nan 0.000 0.432 27 P HA 0.278 nan 4.420 nan 0.000 0.264 27 P C 0.889 178.158 177.300 -0.052 0.000 1.183 27 P CA 0.651 63.742 63.100 -0.015 0.000 0.763 27 P CB 0.979 32.669 31.700 -0.017 0.000 0.807 28 A N 4.081 126.863 122.820 -0.063 0.000 1.908 28 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 28 A C 0.993 178.429 177.584 -0.247 0.000 1.181 28 A CA 1.173 53.124 52.037 -0.143 0.000 0.627 28 A CB -0.774 18.127 19.000 -0.165 0.000 0.818 28 A HN 0.517 nan 8.150 nan 0.000 0.445 29 L N 0.017 121.081 121.223 -0.265 0.000 2.334 29 L HA 0.404 4.743 4.340 -0.001 0.000 0.277 29 L C -0.412 176.429 176.870 -0.049 0.000 1.075 29 L CA -0.203 54.471 54.840 -0.276 0.000 0.804 29 L CB 1.319 43.026 42.059 -0.587 0.000 1.174 29 L HN 0.346 nan 8.230 nan 0.000 0.438 30 E N 2.756 123.046 120.200 0.150 0.000 2.274 30 E HA 0.174 4.524 4.350 -0.001 0.000 0.269 30 E C -1.139 175.685 176.600 0.373 0.000 0.891 30 E CA -0.820 55.725 56.400 0.242 0.000 0.784 30 E CB 2.221 32.017 29.700 0.159 0.000 1.225 30 E HN 0.311 nan 8.360 nan 0.000 0.412 31 K N 2.067 122.667 120.400 0.333 0.000 2.473 31 K HA 0.095 4.415 4.320 -0.001 0.000 0.277 31 K C -0.687 175.882 176.600 -0.052 0.000 1.052 31 K CA 0.223 56.486 56.287 -0.041 0.000 1.114 31 K CB 0.296 32.756 32.500 -0.067 0.000 0.869 31 K HN 0.475 nan 8.250 nan 0.000 0.481 32 A N 4.103 126.851 122.820 -0.120 0.000 2.311 32 A HA 0.265 4.584 4.320 -0.001 0.000 0.334 32 A C 0.253 177.766 177.584 -0.120 0.000 1.139 32 A CA -0.627 51.370 52.037 -0.067 0.000 0.830 32 A CB 0.733 19.730 19.000 -0.006 0.000 1.234 32 A HN 0.894 nan 8.150 nan 0.000 0.483 33 E N 0.114 120.265 120.200 -0.081 0.000 2.389 33 E HA 0.131 4.481 4.350 -0.001 0.000 0.199 33 E C -0.230 176.313 176.600 -0.095 0.000 0.978 33 E CA 0.285 56.631 56.400 -0.090 0.000 0.912 33 E CB 0.610 30.274 29.700 -0.060 0.000 0.907 33 E HN 0.694 nan 8.360 nan 0.000 0.494 34 E N 1.434 121.586 120.200 -0.080 0.000 2.272 34 E HA 0.227 4.576 4.350 -0.001 0.000 0.269 34 E C -2.591 173.961 176.600 -0.079 0.000 0.877 34 E CA -2.489 53.865 56.400 -0.076 0.000 0.755 34 E CB 2.227 31.905 29.700 -0.037 0.000 1.192 34 E HN -0.152 nan 8.360 nan 0.000 0.422 35 P HA 0.078 nan 4.420 nan 0.000 0.235 35 P C -1.077 176.316 177.300 0.155 0.000 1.720 35 P CA 0.135 63.173 63.100 -0.103 0.000 1.003 35 P CB -0.274 31.306 31.700 -0.200 0.000 1.968 36 A N 1.348 124.248 122.820 0.134 0.000 2.327 36 A HA 0.603 4.922 4.320 -0.001 0.000 0.283 36 A C 1.394 179.074 177.584 0.160 0.000 1.127 36 A CA 0.294 52.404 52.037 0.123 0.000 0.810 36 A CB -0.217 18.825 19.000 0.069 0.000 1.066 36 A HN 0.511 nan 8.150 nan 0.000 0.492 37 G N 2.254 111.103 108.800 0.083 0.000 2.660 37 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.338 37 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.338 37 G C 0.237 175.099 174.900 -0.063 0.000 1.336 37 G CA 0.571 45.678 45.100 0.012 0.000 0.990 37 G HN 0.959 nan 8.290 nan 0.000 0.537 38 N N 1.957 120.624 118.700 -0.056 0.000 2.406 38 N HA 0.455 5.195 4.740 -0.001 0.000 0.265 38 N C -0.020 175.463 175.510 -0.045 0.000 1.203 38 N CA 0.824 53.790 53.050 -0.141 0.000 0.945 38 N CB -0.242 38.281 38.487 0.059 0.000 1.165 38 N HN 0.540 nan 8.380 nan 0.000 0.485 39 F N 0.391 120.247 119.950 -0.157 0.000 2.594 39 F HA 0.791 5.317 4.527 -0.001 0.000 0.335 39 F C -1.003 174.626 175.800 -0.286 0.000 1.058 39 F CA -1.338 56.619 58.000 -0.072 0.000 0.981 39 F CB 1.064 40.059 39.000 -0.010 0.000 1.289 39 F HN -0.010 nan 8.300 nan 0.000 0.490 40 F N 2.071 122.327 119.950 0.511 0.000 2.529 40 F HA 0.578 5.105 4.527 -0.001 0.000 0.320 40 F C -0.708 175.334 175.800 0.403 0.000 1.118 40 F CA -0.745 57.486 58.000 0.385 0.000 0.915 40 F CB 2.016 41.169 39.000 0.256 0.000 1.161 40 F HN 0.435 nan 8.300 nan 0.000 0.445 41 L N 3.121 124.624 121.223 0.466 0.000 2.325 41 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 41 L C -0.827 176.206 176.870 0.272 0.000 1.023 41 L CA -0.589 54.421 54.840 0.284 0.000 0.811 41 L CB 1.586 43.769 42.059 0.207 0.000 1.249 41 L HN 0.594 nan 8.230 nan 0.000 0.431 42 D N 2.277 122.807 120.400 0.217 0.000 2.342 42 D HA 0.146 4.786 4.640 -0.001 0.000 0.243 42 D C 0.385 176.759 176.300 0.124 0.000 1.019 42 D CA -0.643 53.490 54.000 0.222 0.000 0.864 42 D CB 1.983 43.004 40.800 0.369 0.000 1.315 42 D HN 0.382 nan 8.370 nan 0.000 0.468 43 R N 1.396 121.958 120.500 0.105 0.000 2.425 43 R HA -0.014 4.326 4.340 -0.001 0.000 0.206 43 R C 0.682 177.014 176.300 0.054 0.000 1.117 43 R CA 1.076 57.217 56.100 0.068 0.000 1.098 43 R CB 0.021 30.355 30.300 0.057 0.000 0.843 43 R HN 0.200 nan 8.270 nan 0.000 0.480 44 K N -2.019 118.416 120.400 0.059 0.000 2.477 44 K HA 0.233 4.553 4.320 -0.001 0.000 0.208 44 K C 0.691 177.296 176.600 0.007 0.000 1.117 44 K CA 0.593 56.902 56.287 0.036 0.000 1.039 44 K CB 1.655 34.185 32.500 0.050 0.000 0.937 44 K HN 0.259 nan 8.250 nan 0.000 0.570 45 G N 1.812 110.611 108.800 -0.002 0.000 2.213 45 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.226 45 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.226 45 G C -0.032 174.809 174.900 -0.099 0.000 0.992 45 G CA -0.420 44.654 45.100 -0.044 0.000 0.632 45 G HN 0.229 nan 8.290 nan 0.000 0.511 46 N N 0.573 119.205 118.700 -0.114 0.000 2.518 46 N HA 0.482 5.222 4.740 -0.001 0.000 0.266 46 N C 0.143 175.423 175.510 -0.382 0.000 1.196 46 N CA 0.234 53.092 53.050 -0.321 0.000 0.947 46 N CB 1.300 39.515 38.487 -0.455 0.000 1.098 46 N HN 0.364 nan 8.380 nan 0.000 0.450 47 L N 1.930 122.857 121.223 -0.493 0.000 2.334 47 L HA 0.535 4.875 4.340 -0.001 0.000 0.275 47 L C -0.638 175.944 176.870 -0.480 0.000 1.036 47 L CA -0.591 54.036 54.840 -0.354 0.000 0.807 47 L CB 0.765 42.626 42.059 -0.330 0.000 1.231 47 L HN 0.379 nan 8.230 nan 0.000 0.438 48 F N -0.268 119.772 119.950 0.150 0.000 2.576 48 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 48 F C 0.091 176.053 175.800 0.270 0.000 1.078 48 F CA -0.692 57.404 58.000 0.161 0.000 0.921 48 F CB 2.341 41.408 39.000 0.112 0.000 1.232 48 F HN 0.348 nan 8.300 nan 0.000 0.459 49 S N 2.351 118.275 115.700 0.373 0.000 2.608 49 S HA 0.740 5.209 4.470 -0.001 0.000 0.291 49 S C -0.789 173.937 174.600 0.211 0.000 1.146 49 S CA -0.752 57.635 58.200 0.312 0.000 1.043 49 S CB 2.141 65.452 63.200 0.184 0.000 1.037 49 S HN 0.629 nan 8.310 nan 0.000 0.520 50 I N 1.248 121.928 120.570 0.183 0.000 2.493 50 I HA 0.407 4.577 4.170 -0.001 0.000 0.298 50 I C 0.288 176.372 176.117 -0.055 0.000 0.998 50 I CA -1.235 60.010 61.300 -0.092 0.000 1.137 50 I CB 1.468 39.304 38.000 -0.274 0.000 1.310 50 I HN 0.726 nan 8.210 nan 0.000 0.445 51 R N 6.256 126.673 120.500 -0.140 0.000 2.446 51 R HA 0.032 4.372 4.340 -0.001 0.000 0.325 51 R C -0.010 176.278 176.300 -0.020 0.000 0.997 51 R CA 0.605 56.627 56.100 -0.131 0.000 1.010 51 R CB 0.379 30.529 30.300 -0.249 0.000 0.946 51 R HN 0.751 nan 8.270 nan 0.000 0.422 52 E N 1.940 122.118 120.200 -0.036 0.000 2.465 52 E HA 0.029 4.379 4.350 -0.001 0.000 0.209 52 E C -0.658 175.931 176.600 -0.017 0.000 0.951 52 E CA 0.038 56.451 56.400 0.022 0.000 0.997 52 E CB 0.689 30.419 29.700 0.049 0.000 1.025 52 E HN 0.509 nan 8.360 nan 0.000 0.500 53 D N -0.889 119.452 120.400 -0.098 0.000 2.613 53 D HA 0.065 4.704 4.640 -0.001 0.000 0.230 53 D C -0.254 175.935 176.300 -0.184 0.000 1.365 53 D CA -0.452 53.495 54.000 -0.089 0.000 0.976 53 D CB 0.491 41.244 40.800 -0.078 0.000 1.415 53 D HN -0.152 nan 8.370 nan 0.000 0.589 54 F N 1.468 121.290 119.950 -0.213 0.000 2.171 54 F HA -0.191 4.335 4.527 -0.001 0.000 0.300 54 F C 2.677 178.275 175.800 -0.337 0.000 1.090 54 F CA 2.108 59.858 58.000 -0.416 0.000 1.293 54 F CB 0.263 38.677 39.000 -0.976 0.000 1.013 54 F HN 0.503 nan 8.300 nan 0.000 0.486 55 T N -2.213 112.298 114.554 -0.072 0.000 2.857 55 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 55 T C 2.002 176.599 174.700 -0.172 0.000 1.048 55 T CA 1.309 63.322 62.100 -0.146 0.000 1.139 55 T CB -0.375 68.309 68.868 -0.306 0.000 0.874 55 T HN 0.195 nan 8.240 nan 0.000 0.455 56 K N 0.582 120.883 120.400 -0.165 0.000 2.026 56 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 56 K C 2.476 179.022 176.600 -0.090 0.000 1.048 56 K CA 1.762 57.976 56.287 -0.121 0.000 0.929 56 K CB -0.493 31.945 32.500 -0.104 0.000 0.713 56 K HN 0.346 nan 8.250 nan 0.000 0.439 57 T N 0.343 114.810 114.554 -0.145 0.000 2.708 57 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 57 T C 1.768 176.398 174.700 -0.117 0.000 1.037 57 T CA 1.432 63.448 62.100 -0.140 0.000 1.146 57 T CB -0.101 68.569 68.868 -0.330 0.000 0.865 57 T HN -0.013 nan 8.240 nan 0.000 0.435 58 V N 1.183 120.958 119.914 -0.231 0.000 2.490 58 V HA -0.075 4.045 4.120 -0.001 0.000 0.250 58 V C 2.392 178.398 176.094 -0.147 0.000 1.061 58 V CA 1.286 63.321 62.300 -0.441 0.000 1.064 58 V CB -0.536 30.944 31.823 -0.572 0.000 0.670 58 V HN 0.393 nan 8.190 nan 0.000 0.461 59 L N -0.115 121.069 121.223 -0.065 0.000 2.109 59 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 59 L C 2.440 179.350 176.870 0.066 0.000 1.086 59 L CA 1.167 56.012 54.840 0.008 0.000 0.760 59 L CB -0.468 41.591 42.059 -0.000 0.000 0.910 59 L HN 0.365 nan 8.230 nan 0.000 0.437 60 N N -0.680 118.085 118.700 0.108 0.000 2.084 60 N HA -0.194 4.545 4.740 -0.001 0.000 0.190 60 N C 1.742 177.377 175.510 0.208 0.000 1.030 60 N CA 1.311 54.454 53.050 0.156 0.000 0.849 60 N CB -0.374 38.225 38.487 0.187 0.000 1.012 60 N HN 0.490 nan 8.380 nan 0.000 0.423 61 H N 0.177 119.299 119.070 0.086 0.000 2.491 61 H HA -0.002 4.553 4.556 -0.001 0.000 0.290 61 H C 2.099 177.450 175.328 0.037 0.000 1.050 61 H CA 0.482 56.601 56.048 0.117 0.000 1.309 61 H CB 0.369 30.277 29.762 0.243 0.000 1.392 61 H HN 0.207 nan 8.280 nan 0.000 0.554 62 R N 1.670 122.244 120.500 0.122 0.000 2.075 62 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 62 R C 1.865 178.238 176.300 0.123 0.000 1.126 62 R CA 1.158 57.289 56.100 0.050 0.000 0.963 62 R CB 0.131 30.453 30.300 0.036 0.000 0.858 62 R HN 0.186 nan 8.270 nan 0.000 0.435 63 K N -0.173 120.300 120.400 0.122 0.000 2.365 63 K HA -0.029 4.290 4.320 -0.001 0.000 0.199 63 K C 1.954 178.635 176.600 0.134 0.000 1.045 63 K CA 0.611 56.965 56.287 0.113 0.000 0.962 63 K CB 0.155 32.703 32.500 0.081 0.000 0.759 63 K HN 0.162 nan 8.250 nan 0.000 0.469 64 R N 0.084 120.692 120.500 0.180 0.000 2.148 64 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 64 R C 0.242 176.701 176.300 0.264 0.000 1.103 64 R CA 0.864 57.082 56.100 0.196 0.000 0.983 64 R CB -0.307 30.115 30.300 0.203 0.000 0.874 64 R HN 0.141 nan 8.270 nan 0.000 0.451 65 Y N 0.609 120.931 120.300 0.037 0.000 2.477 65 Y HA 0.158 4.708 4.550 -0.001 0.000 0.349 65 Y C 0.731 176.651 175.900 0.033 0.000 0.977 65 Y CA -0.903 57.221 58.100 0.039 0.000 1.214 65 Y CB 1.487 39.981 38.460 0.057 0.000 1.124 65 Y HN -0.187 nan 8.280 nan 0.000 0.521 66 S N 3.955 119.708 115.700 0.088 0.000 2.537 66 S HA 0.190 4.660 4.470 -0.001 0.000 0.246 66 S C -1.179 173.448 174.600 0.044 0.000 1.036 66 S CA -0.572 57.665 58.200 0.062 0.000 1.041 66 S CB -0.136 63.083 63.200 0.033 0.000 0.799 66 S HN 0.614 nan 8.310 nan 0.000 0.456 67 P HA 0.323 nan 4.420 nan 0.000 0.264 67 P C -0.781 176.556 177.300 0.062 0.000 1.259 67 P CA 0.140 63.270 63.100 0.050 0.000 0.841 67 P CB 0.204 31.931 31.700 0.045 0.000 1.232 68 D N 0.388 120.840 120.400 0.086 0.000 5.791 68 D HA -0.068 4.572 4.640 -0.001 0.000 0.232 68 D C -0.924 175.419 176.300 0.072 0.000 1.696 68 D CA 0.630 54.677 54.000 0.078 0.000 1.436 68 D CB -0.787 40.045 40.800 0.054 0.000 0.597 68 D HN 0.325 nan 8.370 nan 0.000 0.322 69 S N 3.175 118.920 115.700 0.075 0.000 2.521 69 S HA 0.540 5.009 4.470 -0.001 0.000 0.295 69 S C -0.044 174.574 174.600 0.031 0.000 1.098 69 S CA -1.015 57.222 58.200 0.062 0.000 0.999 69 S CB 2.187 65.441 63.200 0.090 0.000 1.034 69 S HN 0.270 nan 8.310 nan 0.000 0.483 70 Q N 2.231 122.041 119.800 0.018 0.000 2.276 70 Q HA 0.253 4.592 4.340 -0.001 0.000 0.267 70 Q C -0.780 175.213 176.000 -0.012 0.000 1.135 70 Q CA 0.312 56.113 55.803 -0.003 0.000 0.910 70 Q CB -0.013 28.716 28.738 -0.015 0.000 1.271 70 Q HN 0.655 nan 8.270 nan 0.000 0.417 71 I N 2.877 123.438 120.570 -0.015 0.000 2.315 71 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 71 I C 0.312 176.412 176.117 -0.027 0.000 1.006 71 I CA 0.202 61.490 61.300 -0.020 0.000 1.265 71 I CB 0.920 38.903 38.000 -0.028 0.000 1.387 71 I HN 0.314 nan 8.210 nan 0.000 0.475 72 K N 7.023 127.398 120.400 -0.041 0.000 2.646 72 K HA 0.485 4.805 4.320 -0.001 0.000 0.210 72 K C -1.297 175.355 176.600 0.086 0.000 1.020 72 K CA -0.400 55.821 56.287 -0.110 0.000 1.040 72 K CB 0.999 33.279 32.500 -0.366 0.000 1.253 72 K HN 0.473 nan 8.250 nan 0.000 0.532 73 V N -0.049 120.025 119.914 0.268 0.000 2.919 73 V HA 0.724 4.843 4.120 -0.001 0.000 0.316 73 V C -0.640 175.718 176.094 0.440 0.000 1.077 73 V CA -0.930 61.549 62.300 0.299 0.000 0.977 73 V CB 1.381 33.256 31.823 0.087 0.000 1.039 73 V HN 0.631 nan 8.190 nan 0.000 0.441 74 W N 3.839 125.275 121.300 0.226 0.000 2.706 74 W HA 0.832 5.491 4.660 -0.001 0.000 0.346 74 W C -1.953 174.588 176.519 0.037 0.000 1.071 74 W CA -1.096 56.257 57.345 0.013 0.000 1.206 74 W CB 1.200 30.625 29.460 -0.057 0.000 1.413 74 W HN 0.904 nan 8.180 nan 0.000 0.542 75 Y N -0.167 120.118 120.300 -0.025 0.000 2.665 75 Y HA 0.848 5.398 4.550 -0.001 0.000 0.336 75 Y C -1.110 174.609 175.900 -0.303 0.000 1.085 75 Y CA -2.111 55.648 58.100 -0.569 0.000 1.096 75 Y CB 1.388 39.265 38.460 -0.972 0.000 1.301 75 Y HN 0.748 nan 8.280 nan 0.000 0.493 76 A N 1.985 124.570 122.820 -0.391 0.000 2.686 76 A HA 0.567 4.887 4.320 -0.001 0.000 0.299 76 A C -1.840 175.463 177.584 -0.467 0.000 1.151 76 A CA -0.246 51.630 52.037 -0.268 0.000 0.851 76 A CB 0.237 19.401 19.000 0.273 0.000 1.448 76 A HN 0.766 nan 8.150 nan 0.000 0.404 77 D N 0.033 120.022 120.400 -0.685 0.000 2.713 77 D HA 0.500 5.139 4.640 -0.001 0.000 0.306 77 D C -1.057 174.883 176.300 -0.600 0.000 1.299 77 D CA -0.304 53.359 54.000 -0.561 0.000 0.823 77 D CB 1.009 41.829 40.800 0.034 0.000 1.353 77 D HN 0.214 nan 8.370 nan 0.000 0.447 78 F N 0.397 120.277 119.950 -0.118 0.000 2.429 78 F HA 0.365 4.892 4.527 -0.001 0.000 0.348 78 F C 0.690 176.456 175.800 -0.056 0.000 1.109 78 F CA -0.127 57.785 58.000 -0.147 0.000 1.232 78 F CB 1.062 39.888 39.000 -0.290 0.000 1.157 78 F HN -0.150 nan 8.300 nan 0.000 0.564 79 V N 4.087 124.069 119.914 0.112 0.000 2.495 79 V HA 0.321 4.441 4.120 -0.001 0.000 0.298 79 V C -0.749 175.363 176.094 0.030 0.000 1.031 79 V CA -1.005 61.373 62.300 0.130 0.000 0.871 79 V CB 1.233 33.162 31.823 0.176 0.000 0.988 79 V HN 0.466 nan 8.190 nan 0.000 0.432 80 Y N 4.315 124.621 120.300 0.011 0.000 2.453 80 Y HA 0.852 5.401 4.550 -0.001 0.000 0.326 80 Y C 0.540 176.402 175.900 -0.063 0.000 1.186 80 Y CA -0.818 57.258 58.100 -0.039 0.000 1.200 80 Y CB 1.547 39.954 38.460 -0.088 0.000 1.247 80 Y HN 0.725 nan 8.280 nan 0.000 0.482 81 R N -0.209 120.299 120.500 0.014 0.000 2.756 81 R HA 0.494 4.833 4.340 -0.001 0.000 0.273 81 R C -2.293 173.908 176.300 -0.166 0.000 1.030 81 R CA -0.993 55.089 56.100 -0.029 0.000 0.887 81 R CB 1.048 31.365 30.300 0.027 0.000 1.274 81 R HN 0.621 nan 8.270 nan 0.000 0.461 82 Y N 0.035 120.363 120.300 0.047 0.000 2.377 82 Y HA 0.407 4.956 4.550 -0.001 0.000 0.339 82 Y C -0.061 175.844 175.900 0.009 0.000 1.011 82 Y CA -0.386 57.730 58.100 0.026 0.000 1.093 82 Y CB 2.508 40.968 38.460 -0.000 0.000 1.201 82 Y HN 0.635 nan 8.280 nan 0.000 0.455 83 S N 3.317 119.120 115.700 0.173 0.000 2.577 83 S HA 0.560 5.030 4.470 -0.001 0.000 0.294 83 S C 0.630 175.288 174.600 0.096 0.000 1.161 83 S CA 0.176 58.432 58.200 0.094 0.000 1.143 83 S CB -0.250 62.980 63.200 0.050 0.000 0.991 83 S HN 1.207 nan 8.310 nan 0.000 0.475 84 G N 4.161 113.005 108.800 0.074 0.000 2.815 84 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.326 84 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.326 84 G C 0.896 175.824 174.900 0.046 0.000 1.191 84 G CA 1.078 46.202 45.100 0.040 0.000 0.965 84 G HN 1.994 nan 8.290 nan 0.000 0.564 85 S N 0.957 116.697 115.700 0.065 0.000 2.846 85 S HA 0.399 4.869 4.470 -0.001 0.000 0.249 85 S C -0.316 174.393 174.600 0.181 0.000 1.028 85 S CA 0.686 58.920 58.200 0.057 0.000 1.043 85 S CB 0.398 63.589 63.200 -0.016 0.000 0.990 85 S HN 0.594 nan 8.310 nan 0.000 0.564 86 D N 1.737 122.269 120.400 0.220 0.000 2.256 86 D HA 0.255 4.894 4.640 -0.001 0.000 0.246 86 D C -0.718 175.680 176.300 0.163 0.000 1.042 86 D CA -0.447 53.664 54.000 0.185 0.000 0.841 86 D CB 1.942 42.795 40.800 0.089 0.000 1.223 86 D HN 0.267 nan 8.370 nan 0.000 0.470 87 L N 2.498 123.741 121.223 0.032 0.000 2.361 87 L HA 0.186 4.526 4.340 -0.001 0.000 0.278 87 L C -0.104 176.712 176.870 -0.090 0.000 1.113 87 L CA -0.285 54.409 54.840 -0.244 0.000 0.849 87 L CB 0.617 42.566 42.059 -0.184 0.000 1.155 87 L HN 0.232 nan 8.230 nan 0.000 0.452 88 V N 2.492 122.343 119.914 -0.105 0.000 3.046 88 V HA 1.002 5.121 4.120 -0.001 0.000 0.316 88 V C -0.533 175.490 176.094 -0.118 0.000 1.104 88 V CA -0.468 61.786 62.300 -0.077 0.000 1.006 88 V CB 1.819 33.617 31.823 -0.042 0.000 1.058 88 V HN 0.837 nan 8.190 nan 0.000 0.440 89 A N 2.284 124.997 122.820 -0.179 0.000 2.449 89 A HA 0.834 5.153 4.320 -0.001 0.000 0.302 89 A C -0.678 176.899 177.584 -0.011 0.000 1.048 89 A CA -0.554 51.302 52.037 -0.302 0.000 0.708 89 A CB 1.652 20.153 19.000 -0.831 0.000 1.274 89 A HN 1.228 nan 8.150 nan 0.000 0.410 90 E N 1.800 122.065 120.200 0.107 0.000 2.210 90 E HA 0.364 4.713 4.350 -0.001 0.000 0.266 90 E C -1.792 174.990 176.600 0.303 0.000 0.883 90 E CA -0.609 55.921 56.400 0.217 0.000 0.761 90 E CB 1.792 31.576 29.700 0.140 0.000 1.156 90 E HN 0.583 nan 8.360 nan 0.000 0.412 91 Y N 2.551 122.942 120.300 0.153 0.000 2.393 91 Y HA 0.151 4.700 4.550 -0.000 0.000 0.338 91 Y C -0.267 175.619 175.900 -0.023 0.000 1.029 91 Y CA 0.174 58.172 58.100 -0.171 0.000 1.239 91 Y CB 1.021 39.253 38.460 -0.381 0.000 1.170 91 Y HN 0.509 nan 8.280 nan 0.000 0.515 92 Q N 5.771 125.387 119.800 -0.307 0.000 2.342 92 Q HA 0.552 4.892 4.340 -0.001 0.000 0.267 92 Q C -1.425 174.392 176.000 -0.304 0.000 1.038 92 Q CA -0.991 54.744 55.803 -0.113 0.000 0.832 92 Q CB 2.334 31.137 28.738 0.108 0.000 1.323 92 Q HN 0.679 nan 8.270 nan 0.000 0.448 93 L N 1.125 122.123 121.223 -0.375 0.000 2.329 93 L HA 0.867 5.206 4.340 -0.001 0.000 0.279 93 L C 0.190 176.541 176.870 -0.864 0.000 1.014 93 L CA -0.640 53.763 54.840 -0.727 0.000 0.814 93 L CB 1.736 43.114 42.059 -1.137 0.000 1.257 93 L HN 0.755 nan 8.230 nan 0.000 0.424 94 G N 2.731 110.823 108.800 -1.180 0.000 2.608 94 G HA2 0.716 4.676 3.960 -0.001 0.000 0.291 94 G HA3 0.716 4.676 3.960 -0.001 0.000 0.291 94 G C -1.691 172.747 174.900 -0.770 0.000 1.425 94 G CA -0.602 43.841 45.100 -1.095 0.000 0.787 94 G HN 0.371 nan 8.290 nan 0.000 0.484 95 L N -0.641 120.415 121.223 -0.278 0.000 2.309 95 L HA 0.892 5.231 4.340 -0.001 0.000 0.261 95 L C -0.869 176.105 176.870 0.173 0.000 1.021 95 L CA -1.049 53.739 54.840 -0.085 0.000 0.823 95 L CB 2.600 44.471 42.059 -0.312 0.000 1.366 95 L HN 0.490 nan 8.230 nan 0.000 0.423 96 E N 1.377 121.763 120.200 0.310 0.000 2.349 96 E HA 0.311 4.660 4.350 -0.001 0.000 0.290 96 E C -1.510 175.284 176.600 0.324 0.000 0.901 96 E CA -0.606 55.984 56.400 0.317 0.000 0.800 96 E CB 1.688 31.526 29.700 0.230 0.000 1.303 96 E HN 0.403 nan 8.360 nan 0.000 0.397 97 K N 2.744 123.308 120.400 0.274 0.000 2.425 97 K HA 0.657 4.976 4.320 -0.001 0.000 0.259 97 K C -1.673 174.960 176.600 0.056 0.000 0.978 97 K CA -0.600 55.762 56.287 0.126 0.000 0.883 97 K CB 1.105 33.655 32.500 0.084 0.000 1.110 97 K HN 0.211 nan 8.250 nan 0.000 0.436 98 V N 6.618 126.551 119.914 0.033 0.000 2.482 98 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 98 V C -2.484 173.606 176.094 -0.006 0.000 1.026 98 V CA -1.725 60.582 62.300 0.011 0.000 0.856 98 V CB 1.534 33.395 31.823 0.064 0.000 1.001 98 V HN 0.801 nan 8.190 nan 0.000 0.424 99 P HA 0.445 nan 4.420 nan 0.000 0.293 99 P C -0.879 176.386 177.300 -0.058 0.000 1.291 99 P CA -0.944 62.131 63.100 -0.042 0.000 0.867 99 P CB 1.023 32.705 31.700 -0.030 0.000 1.074 100 R N 2.448 122.896 120.500 -0.087 0.000 2.351 100 R HA 0.169 4.509 4.340 -0.001 0.000 0.318 100 R C 0.081 176.345 176.300 -0.061 0.000 1.055 100 R CA 0.310 56.362 56.100 -0.081 0.000 0.968 100 R CB -0.502 29.729 30.300 -0.116 0.000 0.974 100 R HN 0.419 nan 8.270 nan 0.000 0.439 101 N N 0.871 119.541 118.700 -0.051 0.000 2.388 101 N HA -0.014 4.725 4.740 -0.001 0.000 0.176 101 N C -0.755 174.733 175.510 -0.037 0.000 1.062 101 N CA 0.477 53.502 53.050 -0.040 0.000 0.895 101 N CB 0.569 39.034 38.487 -0.038 0.000 1.018 101 N HN 0.648 nan 8.380 nan 0.000 0.456 102 S N -1.500 114.174 115.700 -0.043 0.000 2.615 102 S HA 0.219 4.689 4.470 -0.001 0.000 0.269 102 S C 0.336 174.907 174.600 -0.049 0.000 1.161 102 S CA -0.835 57.341 58.200 -0.040 0.000 0.817 102 S CB 0.929 64.105 63.200 -0.039 0.000 1.131 102 S HN -0.056 nan 8.310 nan 0.000 0.467 103 L N 0.795 121.990 121.223 -0.046 0.000 2.081 103 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 103 L C 1.513 178.319 176.870 -0.107 0.000 1.080 103 L CA 2.086 56.889 54.840 -0.061 0.000 0.754 103 L CB -0.691 41.339 42.059 -0.048 0.000 0.893 103 L HN 0.775 nan 8.230 nan 0.000 0.433 104 D N 0.017 120.353 120.400 -0.106 0.000 2.190 104 D HA -0.218 4.422 4.640 -0.001 0.000 0.200 104 D C 1.771 177.993 176.300 -0.129 0.000 0.992 104 D CA 1.185 55.102 54.000 -0.138 0.000 0.854 104 D CB -0.135 40.611 40.800 -0.090 0.000 0.936 104 D HN 0.395 nan 8.370 nan 0.000 0.462 105 D N -0.533 119.816 120.400 -0.086 0.000 2.123 105 D HA -0.028 4.611 4.640 -0.001 0.000 0.200 105 D C 2.035 178.313 176.300 -0.037 0.000 0.976 105 D CA 0.678 54.647 54.000 -0.053 0.000 0.831 105 D CB -0.026 40.747 40.800 -0.045 0.000 0.974 105 D HN 0.083 nan 8.370 nan 0.000 0.469 106 S N 0.764 116.426 115.700 -0.063 0.000 2.368 106 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 106 S C 2.302 176.826 174.600 -0.127 0.000 1.029 106 S CA 0.473 58.641 58.200 -0.053 0.000 0.988 106 S CB -0.209 62.964 63.200 -0.044 0.000 0.838 106 S HN 0.219 nan 8.310 nan 0.000 0.462 107 L N 1.420 122.497 121.223 -0.245 0.000 2.079 107 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 107 L C 2.666 179.317 176.870 -0.366 0.000 1.081 107 L CA 1.614 56.158 54.840 -0.493 0.000 0.752 107 L CB -0.609 40.887 42.059 -0.938 0.000 0.896 107 L HN 0.371 nan 8.230 nan 0.000 0.433 108 E N 0.391 120.477 120.200 -0.189 0.000 2.051 108 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 108 E C 2.180 178.792 176.600 0.020 0.000 0.991 108 E CA 1.642 58.031 56.400 -0.017 0.000 0.799 108 E CB 0.031 29.766 29.700 0.058 0.000 0.748 108 E HN 0.227 nan 8.360 nan 0.000 0.449 109 V N 1.391 121.321 119.914 0.027 0.000 2.233 109 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 109 V C 2.576 178.594 176.094 -0.127 0.000 1.050 109 V CA 1.907 64.192 62.300 -0.026 0.000 1.010 109 V CB -0.612 31.246 31.823 0.058 0.000 0.637 109 V HN 0.403 nan 8.190 nan 0.000 0.444 110 L N 0.237 121.346 121.223 -0.190 0.000 2.043 110 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 110 L C 2.754 179.538 176.870 -0.144 0.000 1.075 110 L CA 2.326 56.965 54.840 -0.335 0.000 0.752 110 L CB -0.501 41.388 42.059 -0.284 0.000 0.891 110 L HN 0.599 nan 8.230 nan 0.000 0.432 111 E N 0.734 120.969 120.200 0.059 0.000 2.072 111 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 111 E C 1.910 178.569 176.600 0.099 0.000 0.985 111 E CA 1.508 58.077 56.400 0.281 0.000 0.801 111 E CB -0.495 29.487 29.700 0.471 0.000 0.750 111 E HN 0.494 nan 8.360 nan 0.000 0.452 112 I N 0.158 120.702 120.570 -0.043 0.000 2.179 112 I HA -0.201 3.968 4.170 -0.001 0.000 0.242 112 I C 1.932 177.974 176.117 -0.125 0.000 1.088 112 I CA 0.610 61.822 61.300 -0.147 0.000 1.357 112 I CB -0.309 37.498 38.000 -0.321 0.000 1.051 112 I HN 0.159 nan 8.210 nan 0.000 0.409 113 I N 0.366 120.866 120.570 -0.116 0.000 2.142 113 I HA -0.205 3.965 4.170 -0.001 0.000 0.240 113 I C 2.612 178.605 176.117 -0.207 0.000 1.078 113 I CA 1.405 62.652 61.300 -0.089 0.000 1.343 113 I CB -1.202 36.759 38.000 -0.064 0.000 1.046 113 I HN 0.017 nan 8.210 nan 0.000 0.405 114 V N 0.691 120.410 119.914 -0.325 0.000 2.261 114 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 114 V C 2.584 178.342 176.094 -0.561 0.000 1.047 114 V CA 2.119 64.116 62.300 -0.504 0.000 1.015 114 V CB -0.703 30.650 31.823 -0.783 0.000 0.642 114 V HN 0.485 nan 8.190 nan 0.000 0.446 115 E N 0.075 120.005 120.200 -0.449 0.000 2.085 115 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 115 E C 2.291 178.710 176.600 -0.302 0.000 0.994 115 E CA 1.719 58.004 56.400 -0.192 0.000 0.801 115 E CB -0.118 29.638 29.700 0.094 0.000 0.743 115 E HN 0.599 nan 8.360 nan 0.000 0.453 116 S N 0.254 115.717 115.700 -0.395 0.000 2.368 116 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 116 S C 1.975 176.026 174.600 -0.915 0.000 1.030 116 S CA 1.034 58.729 58.200 -0.841 0.000 0.999 116 S CB -0.181 62.710 63.200 -0.514 0.000 0.844 116 S HN 0.494 nan 8.310 nan 0.000 0.459 117 A N 1.683 124.285 122.820 -0.364 0.000 1.897 117 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 117 A C 2.279 179.900 177.584 0.061 0.000 1.181 117 A CA 1.648 53.682 52.037 -0.005 0.000 0.620 117 A CB -0.806 18.191 19.000 -0.005 0.000 0.821 117 A HN 0.598 nan 8.150 nan 0.000 0.443 118 S N 0.226 115.862 115.700 -0.108 0.000 2.507 118 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 118 S C 1.478 176.076 174.600 -0.004 0.000 0.988 118 S CA 1.219 59.397 58.200 -0.037 0.000 0.944 118 S CB -0.249 62.897 63.200 -0.090 0.000 0.762 118 S HN 0.839 nan 8.310 nan 0.000 0.526 119 E N 0.009 120.153 120.200 -0.093 0.000 2.413 119 E HA 0.170 4.519 4.350 -0.001 0.000 0.203 119 E C 1.335 178.030 176.600 0.159 0.000 0.957 119 E CA -0.219 56.175 56.400 -0.010 0.000 0.950 119 E CB -0.445 29.227 29.700 -0.046 0.000 0.957 119 E HN 0.633 nan 8.360 nan 0.000 0.497 120 F N 0.123 120.024 119.950 -0.083 0.000 2.569 120 F HA 0.243 4.770 4.527 -0.000 0.000 0.295 120 F C 0.286 175.738 175.800 -0.580 0.000 1.115 120 F CA -0.305 57.483 58.000 -0.355 0.000 1.450 120 F CB 0.357 39.040 39.000 -0.528 0.000 1.107 120 F HN -0.097 nan 8.300 nan 0.000 0.563 121 F N -0.221 119.835 119.950 0.177 0.000 2.538 121 F HA 0.294 4.821 4.527 -0.000 0.000 0.325 121 F C 1.000 176.848 175.800 0.080 0.000 1.066 121 F CA -0.950 57.118 58.000 0.115 0.000 0.946 121 F CB 1.380 40.435 39.000 0.092 0.000 1.199 121 F HN -0.369 nan 8.300 nan 0.000 0.473 122 E N 1.269 121.619 120.200 0.250 0.000 2.046 122 E HA 0.085 4.435 4.350 -0.001 0.000 0.190 122 E C 1.206 177.890 176.600 0.140 0.000 0.982 122 E CA 0.853 57.343 56.400 0.150 0.000 0.800 122 E CB -0.205 29.566 29.700 0.117 0.000 0.756 122 E HN 0.726 nan 8.360 nan 0.000 0.449 123 G N 0.932 109.827 108.800 0.159 0.000 2.569 123 G HA2 0.245 4.204 3.960 -0.001 0.000 0.249 123 G HA3 0.245 4.204 3.960 -0.001 0.000 0.249 123 G C -2.476 172.476 174.900 0.087 0.000 1.216 123 G CA -1.127 44.036 45.100 0.106 0.000 0.845 123 G HN -0.031 nan 8.290 nan 0.000 0.568 124 P HA 0.153 nan 4.420 nan 0.000 0.261 124 P C 0.299 177.627 177.300 0.046 0.000 1.203 124 P CA -0.169 62.960 63.100 0.049 0.000 0.767 124 P CB 0.763 32.487 31.700 0.040 0.000 0.785 125 V N 2.971 122.908 119.914 0.038 0.000 2.743 125 V HA 0.524 4.643 4.120 -0.001 0.000 0.301 125 V C -0.203 175.912 176.094 0.034 0.000 1.057 125 V CA -0.633 61.683 62.300 0.028 0.000 1.006 125 V CB 1.166 32.987 31.823 -0.003 0.000 1.024 125 V HN 0.250 nan 8.190 nan 0.000 0.473 126 I N 3.764 124.377 120.570 0.072 0.000 2.378 126 I HA 0.432 4.602 4.170 -0.001 0.000 0.291 126 I C -0.600 175.597 176.117 0.132 0.000 0.992 126 I CA -0.800 60.559 61.300 0.100 0.000 1.154 126 I CB 2.009 40.075 38.000 0.111 0.000 1.315 126 I HN 0.451 nan 8.210 nan 0.000 0.448 127 V N 6.126 126.091 119.914 0.085 0.000 2.333 127 V HA 0.224 4.344 4.120 -0.001 0.000 0.274 127 V C 0.163 176.338 176.094 0.134 0.000 1.028 127 V CA -0.529 61.825 62.300 0.090 0.000 0.851 127 V CB 1.154 32.981 31.823 0.007 0.000 1.000 127 V HN 0.718 nan 8.190 nan 0.000 0.456 128 E N 5.894 126.213 120.200 0.197 0.000 2.134 128 E HA 0.434 4.784 4.350 -0.001 0.000 0.278 128 E C -1.064 175.634 176.600 0.163 0.000 0.959 128 E CA -0.621 55.890 56.400 0.186 0.000 0.783 128 E CB 0.993 30.859 29.700 0.276 0.000 1.095 128 E HN 0.515 nan 8.360 nan 0.000 0.399 129 I N 3.373 124.020 120.570 0.128 0.000 2.525 129 I HA 0.557 4.727 4.170 -0.001 0.000 0.301 129 I C 0.689 176.865 176.117 0.098 0.000 0.992 129 I CA -0.458 60.916 61.300 0.124 0.000 1.162 129 I CB 1.385 39.450 38.000 0.110 0.000 1.332 129 I HN 0.689 nan 8.210 nan 0.000 0.458 130 G N 3.167 112.020 108.800 0.088 0.000 2.725 130 G HA2 0.605 4.564 3.960 -0.001 0.000 0.288 130 G HA3 0.605 4.564 3.960 -0.001 0.000 0.288 130 G C -2.029 172.929 174.900 0.096 0.000 1.399 130 G CA -0.399 44.745 45.100 0.074 0.000 0.859 130 G HN 0.670 nan 8.290 nan 0.000 0.479 131 H N -1.448 117.593 119.070 -0.048 0.000 3.026 131 H HA 0.456 5.012 4.556 -0.001 0.000 0.352 131 H C 0.515 175.765 175.328 -0.131 0.000 1.090 131 H CA -0.069 55.941 56.048 -0.062 0.000 1.268 131 H CB 2.506 32.230 29.762 -0.063 0.000 1.816 131 H HN 0.460 nan 8.280 nan 0.000 0.518 132 T N 1.848 116.338 114.554 -0.108 0.000 3.055 132 T HA 0.040 4.390 4.350 -0.001 0.000 0.265 132 T C 1.877 176.589 174.700 0.020 0.000 1.111 132 T CA 1.209 63.309 62.100 0.001 0.000 1.118 132 T CB -0.335 68.573 68.868 0.066 0.000 0.909 132 T HN 0.764 nan 8.240 nan 0.000 0.501 133 G N 0.347 109.285 108.800 0.230 0.000 2.848 133 G HA2 0.010 3.969 3.960 -0.001 0.000 0.208 133 G HA3 0.010 3.969 3.960 -0.001 0.000 0.208 133 G C 1.465 176.361 174.900 -0.006 0.000 1.152 133 G CA 0.448 45.658 45.100 0.183 0.000 0.789 133 G HN 0.469 nan 8.290 nan 0.000 0.531 134 V N -0.624 119.170 119.914 -0.200 0.000 2.719 134 V HA 0.026 4.145 4.120 -0.001 0.000 0.252 134 V C 2.099 178.055 176.094 -0.230 0.000 1.065 134 V CA 1.066 63.192 62.300 -0.290 0.000 1.086 134 V CB -0.453 31.129 31.823 -0.403 0.000 0.700 134 V HN 0.541 nan 8.190 nan 0.000 0.467 135 Y N 0.470 120.794 120.300 0.041 0.000 2.220 135 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 135 Y C 2.599 178.487 175.900 -0.020 0.000 1.129 135 Y CA 1.673 59.778 58.100 0.008 0.000 1.161 135 Y CB -0.196 38.273 38.460 0.015 0.000 0.997 135 Y HN 0.250 nan 8.280 nan 0.000 0.522 136 E N 0.480 120.759 120.200 0.132 0.000 2.049 136 E HA -0.293 4.056 4.350 -0.001 0.000 0.198 136 E C 1.692 178.310 176.600 0.030 0.000 1.007 136 E CA 1.846 58.286 56.400 0.067 0.000 0.809 136 E CB -0.168 29.571 29.700 0.065 0.000 0.749 136 E HN 0.371 nan 8.360 nan 0.000 0.450 137 D N -0.120 120.294 120.400 0.024 0.000 2.144 137 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 137 D C 1.872 178.176 176.300 0.007 0.000 0.984 137 D CA 0.839 54.844 54.000 0.009 0.000 0.834 137 D CB -0.038 40.758 40.800 -0.006 0.000 0.955 137 D HN 0.134 nan 8.370 nan 0.000 0.465 138 L N -0.408 120.826 121.223 0.018 0.000 2.156 138 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 138 L C 2.013 178.870 176.870 -0.020 0.000 1.095 138 L CA 0.210 55.063 54.840 0.022 0.000 0.770 138 L CB -0.124 41.978 42.059 0.072 0.000 0.914 138 L HN 0.215 nan 8.230 nan 0.000 0.439 139 L N -0.051 121.126 121.223 -0.077 0.000 1.982 139 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 139 L C 1.135 177.881 176.870 -0.206 0.000 1.078 139 L CA 1.493 56.160 54.840 -0.289 0.000 0.749 139 L CB -0.749 41.022 42.059 -0.480 0.000 0.894 139 L HN -0.006 nan 8.230 nan 0.000 0.436 140 K N 0.321 120.676 120.400 -0.074 0.000 2.349 140 K HA 0.153 4.473 4.320 -0.001 0.000 0.289 140 K C 0.479 177.101 176.600 0.036 0.000 1.064 140 K CA 0.629 56.947 56.287 0.052 0.000 0.947 140 K CB 0.377 32.932 32.500 0.092 0.000 1.007 140 K HN 0.322 nan 8.250 nan 0.000 0.478 141 E N 2.512 122.745 120.200 0.054 0.000 1.167 141 E HA 0.035 4.384 4.350 -0.001 0.000 0.205 141 E C -0.607 176.028 176.600 0.059 0.000 0.977 141 E CA 0.039 56.465 56.400 0.043 0.000 0.902 141 E CB -0.136 29.580 29.700 0.026 0.000 4.818 141 E HN 0.505 nan 8.360 nan 0.000 0.613 142 I N 3.097 123.721 120.570 0.089 0.000 2.412 142 I HA 0.370 4.539 4.170 -0.001 0.000 0.296 142 I C -2.415 173.847 176.117 0.241 0.000 0.987 142 I CA -2.375 59.003 61.300 0.131 0.000 1.180 142 I CB 1.528 39.591 38.000 0.104 0.000 1.340 142 I HN -0.107 nan 8.210 nan 0.000 0.455 143 P HA -0.017 nan 4.420 nan 0.000 0.265 143 P C 0.328 177.558 177.300 -0.117 0.000 1.187 143 P CA -0.095 63.029 63.100 0.041 0.000 0.766 143 P CB 0.525 32.232 31.700 0.011 0.000 0.820 144 K N 2.316 122.554 120.400 -0.271 0.000 1.988 144 K HA -0.195 4.124 4.320 -0.001 0.000 0.221 144 K C 0.416 176.665 176.600 -0.584 0.000 1.053 144 K CA 2.273 58.204 56.287 -0.593 0.000 0.959 144 K CB -0.917 31.423 32.500 -0.267 0.000 0.728 144 K HN 0.662 nan 8.250 nan 0.000 0.447 145 D N 0.279 120.533 120.400 -0.245 0.000 3.134 145 D HA 0.090 4.730 4.640 -0.001 0.000 0.248 145 D C 0.761 177.025 176.300 -0.059 0.000 1.273 145 D CA 0.061 53.983 54.000 -0.130 0.000 0.904 145 D CB -0.136 40.618 40.800 -0.076 0.000 1.089 145 D HN 0.069 nan 8.370 nan 0.000 0.478 146 L N -0.675 120.525 121.223 -0.038 0.000 3.086 146 L HA 0.197 4.537 4.340 -0.001 0.000 0.274 146 L C 1.161 178.128 176.870 0.162 0.000 1.184 146 L CA -0.129 54.745 54.840 0.057 0.000 1.002 146 L CB 0.251 42.349 42.059 0.065 0.000 1.383 146 L HN 0.266 nan 8.230 nan 0.000 0.582 147 H N 0.129 119.204 119.070 0.008 0.000 2.265 147 H HA -0.074 4.482 4.556 -0.001 0.000 0.305 147 H C 0.432 175.757 175.328 -0.005 0.000 1.054 147 H CA 0.511 56.563 56.048 0.006 0.000 1.296 147 H CB 0.334 30.102 29.762 0.010 0.000 1.395 147 H HN 0.157 nan 8.280 nan 0.000 0.502 148 E N 1.396 121.681 120.200 0.141 0.000 2.053 148 E HA -0.036 4.313 4.350 -0.001 0.000 0.297 148 E C 0.639 177.262 176.600 0.038 0.000 1.173 148 E CA 0.082 56.517 56.400 0.059 0.000 1.219 148 E CB 0.252 29.977 29.700 0.042 0.000 1.103 148 E HN 0.319 nan 8.360 nan 0.000 0.476 149 K N 0.350 120.771 120.400 0.036 0.000 2.602 149 K HA -0.130 4.190 4.320 -0.001 0.000 0.197 149 K C 1.458 178.077 176.600 0.031 0.000 2.527 149 K CA 0.873 57.180 56.287 0.032 0.000 1.397 149 K CB -0.508 32.017 32.500 0.042 0.000 2.793 149 K HN 0.199 nan 8.250 nan 0.000 0.447 150 V N 2.212 122.152 119.914 0.044 0.000 2.688 150 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 150 V C 1.936 178.027 176.094 -0.004 0.000 1.084 150 V CA 1.709 64.028 62.300 0.032 0.000 1.103 150 V CB -0.599 31.250 31.823 0.044 0.000 0.688 150 V HN 0.305 nan 8.190 nan 0.000 0.480 151 L N 0.445 121.651 121.223 -0.029 0.000 2.072 151 L HA -0.053 4.287 4.340 -0.001 0.000 0.205 151 L C 2.595 179.420 176.870 -0.075 0.000 1.079 151 L CA 2.042 56.822 54.840 -0.101 0.000 0.752 151 L CB -0.833 41.135 42.059 -0.152 0.000 0.906 151 L HN 0.325 nan 8.230 nan 0.000 0.436 152 N N 0.022 118.701 118.700 -0.035 0.000 2.104 152 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 152 N C 1.862 177.367 175.510 -0.008 0.000 1.024 152 N CA 1.193 54.231 53.050 -0.020 0.000 0.853 152 N CB -0.303 38.181 38.487 -0.005 0.000 1.008 152 N HN 0.209 nan 8.380 nan 0.000 0.424 153 L N 0.273 121.498 121.223 0.004 0.000 2.046 153 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 153 L C 1.914 178.793 176.870 0.015 0.000 1.077 153 L CA 0.674 55.524 54.840 0.017 0.000 0.747 153 L CB -0.490 41.589 42.059 0.034 0.000 0.896 153 L HN 0.173 nan 8.230 nan 0.000 0.432 154 I N 0.090 120.665 120.570 0.008 0.000 2.118 154 I HA -0.341 3.828 4.170 -0.001 0.000 0.241 154 I C 2.318 178.445 176.117 0.016 0.000 1.070 154 I CA 1.761 63.074 61.300 0.021 0.000 1.327 154 I CB -1.073 36.934 38.000 0.013 0.000 1.034 154 I HN 0.354 nan 8.210 nan 0.000 0.405 155 D N 0.466 120.859 120.400 -0.012 0.000 2.182 155 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 155 D C 1.906 178.210 176.300 0.007 0.000 0.986 155 D CA 1.319 55.315 54.000 -0.006 0.000 0.847 155 D CB 0.114 40.898 40.800 -0.026 0.000 0.942 155 D HN 0.161 nan 8.370 nan 0.000 0.467 156 T N -0.544 114.012 114.554 0.004 0.000 3.069 156 T HA 0.063 4.413 4.350 -0.001 0.000 0.252 156 T C 0.423 175.125 174.700 0.004 0.000 1.053 156 T CA -0.175 61.927 62.100 0.004 0.000 0.964 156 T CB 0.116 68.986 68.868 0.003 0.000 1.005 156 T HN 0.208 nan 8.240 nan 0.000 0.532 157 K N 1.289 121.694 120.400 0.009 0.000 2.960 157 K HA -0.228 4.092 4.320 -0.001 0.000 0.259 157 K C 0.002 176.609 176.600 0.010 0.000 1.025 157 K CA 0.472 56.764 56.287 0.009 0.000 0.756 157 K CB -1.984 30.511 32.500 -0.008 0.000 1.221 157 K HN 0.435 nan 8.250 nan 0.000 0.483 158 N N 1.401 120.111 118.700 0.016 0.000 2.874 158 N HA -0.032 4.708 4.740 -0.001 0.000 0.316 158 N C 1.257 176.788 175.510 0.035 0.000 1.205 158 N CA -0.353 52.710 53.050 0.021 0.000 1.180 158 N CB 0.127 38.628 38.487 0.024 0.000 1.450 158 N HN 0.230 nan 8.380 nan 0.000 0.528 159 L N 2.497 123.739 121.223 0.032 0.000 2.131 159 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 159 L C 2.082 178.982 176.870 0.051 0.000 1.092 159 L CA 1.611 56.477 54.840 0.043 0.000 0.759 159 L CB -0.473 41.612 42.059 0.042 0.000 0.903 159 L HN 0.460 nan 8.230 nan 0.000 0.435 160 A N -0.943 121.902 122.820 0.042 0.000 1.929 160 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 160 A C 2.280 179.916 177.584 0.086 0.000 1.176 160 A CA 1.414 53.478 52.037 0.045 0.000 0.628 160 A CB -0.513 18.494 19.000 0.013 0.000 0.816 160 A HN 0.549 nan 8.150 nan 0.000 0.444 161 E N -0.239 120.014 120.200 0.089 0.000 2.152 161 E HA -0.052 4.298 4.350 -0.001 0.000 0.192 161 E C 1.651 178.362 176.600 0.185 0.000 0.983 161 E CA 0.751 57.247 56.400 0.160 0.000 0.818 161 E CB -0.236 29.531 29.700 0.111 0.000 0.758 161 E HN 0.619 nan 8.360 nan 0.000 0.467 162 I N 1.231 121.871 120.570 0.116 0.000 2.202 162 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 162 I C 2.167 178.344 176.117 0.100 0.000 1.091 162 I CA 1.281 62.638 61.300 0.095 0.000 1.368 162 I CB -0.195 37.847 38.000 0.070 0.000 1.058 162 I HN 0.154 nan 8.210 nan 0.000 0.410 163 E N 0.209 120.470 120.200 0.101 0.000 2.118 163 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 163 E C 2.121 178.784 176.600 0.106 0.000 0.992 163 E CA 1.467 57.919 56.400 0.087 0.000 0.804 163 E CB -0.370 29.364 29.700 0.056 0.000 0.741 163 E HN 0.485 nan 8.360 nan 0.000 0.458 164 F N 1.642 121.590 119.950 -0.003 0.000 2.163 164 F HA -0.078 4.449 4.527 -0.001 0.000 0.297 164 F C 2.094 177.926 175.800 0.054 0.000 1.094 164 F CA 0.845 58.847 58.000 0.004 0.000 1.290 164 F CB -0.182 38.816 39.000 -0.003 0.000 1.017 164 F HN -0.102 nan 8.300 nan 0.000 0.483 165 L N -0.628 120.570 121.223 -0.042 0.000 2.083 165 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 165 L C 2.561 179.379 176.870 -0.088 0.000 1.083 165 L CA 1.571 56.336 54.840 -0.125 0.000 0.752 165 L CB -0.742 41.325 42.059 0.012 0.000 0.899 165 L HN 0.183 nan 8.230 nan 0.000 0.433 166 S N -1.801 113.906 115.700 0.011 0.000 2.493 166 S HA -0.182 4.287 4.470 -0.001 0.000 0.243 166 S C 1.538 176.201 174.600 0.105 0.000 0.991 166 S CA 0.988 59.231 58.200 0.072 0.000 0.957 166 S CB -0.246 63.036 63.200 0.137 0.000 0.756 166 S HN 0.545 nan 8.310 nan 0.000 0.521 167 H N -1.883 117.091 119.070 -0.160 0.000 2.381 167 H HA 0.208 4.763 4.556 -0.001 0.000 0.252 167 H C 1.972 177.168 175.328 -0.220 0.000 0.920 167 H CA 0.330 56.286 56.048 -0.153 0.000 1.100 167 H CB -0.251 29.445 29.762 -0.109 0.000 1.435 167 H HN 0.324 nan 8.280 nan 0.000 0.454 168 M N 1.234 120.655 119.600 -0.298 0.000 2.229 168 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 168 M C -0.209 175.974 176.300 -0.194 0.000 1.063 168 M CA 1.443 56.540 55.300 -0.338 0.000 1.114 168 M CB 0.081 32.252 32.600 -0.715 0.000 1.387 168 M HN -0.136 nan 8.290 nan 0.000 0.420 169 K N 1.689 121.986 120.400 -0.173 0.000 2.592 169 K HA 0.197 4.517 4.320 -0.001 0.000 0.212 169 K C -1.092 175.461 176.600 -0.078 0.000 1.013 169 K CA -0.294 55.934 56.287 -0.098 0.000 1.034 169 K CB 0.640 33.096 32.500 -0.074 0.000 1.292 169 K HN -0.128 nan 8.250 nan 0.000 0.521 170 K N 3.456 123.808 120.400 -0.079 0.000 2.320 170 K HA 0.013 4.332 4.320 -0.001 0.000 0.269 170 K C -0.264 176.305 176.600 -0.053 0.000 1.182 170 K CA 0.621 56.859 56.287 -0.083 0.000 1.190 170 K CB -0.408 32.041 32.500 -0.085 0.000 0.850 170 K HN 0.499 nan 8.250 nan 0.000 0.467 171 I N 1.018 121.563 120.570 -0.043 0.000 2.908 171 I HA 0.033 4.203 4.170 -0.001 0.000 0.300 171 I C -0.596 175.517 176.117 -0.007 0.000 1.385 171 I CA -0.800 60.490 61.300 -0.016 0.000 1.004 171 I CB 2.261 40.262 38.000 0.001 0.000 1.309 171 I HN 0.240 nan 8.210 nan 0.000 0.449 172 D N 4.565 124.966 120.400 0.002 0.000 2.313 172 D HA 0.443 5.082 4.640 -0.001 0.000 0.239 172 D C -0.197 176.117 176.300 0.024 0.000 1.142 172 D CA 0.129 54.137 54.000 0.013 0.000 0.847 172 D CB 0.999 41.805 40.800 0.010 0.000 1.082 172 D HN 0.411 nan 8.370 nan 0.000 0.480 173 L N 2.863 124.106 121.223 0.033 0.000 3.066 173 L HA 0.113 4.452 4.340 -0.001 0.000 0.265 173 L C 2.085 178.979 176.870 0.041 0.000 1.232 173 L CA -0.285 54.578 54.840 0.038 0.000 1.031 173 L CB 0.169 42.254 42.059 0.043 0.000 1.379 173 L HN 0.288 nan 8.230 nan 0.000 0.563 174 S N 1.268 116.991 115.700 0.038 0.000 2.387 174 S HA -0.261 4.209 4.470 -0.001 0.000 0.230 174 S C 2.050 176.670 174.600 0.035 0.000 1.035 174 S CA 1.479 59.702 58.200 0.037 0.000 1.014 174 S CB -0.285 62.934 63.200 0.032 0.000 0.836 174 S HN 0.662 nan 8.310 nan 0.000 0.466 175 R N 0.665 121.183 120.500 0.031 0.000 2.236 175 R HA 0.177 4.517 4.340 -0.001 0.000 0.208 175 R C 1.944 178.267 176.300 0.038 0.000 1.036 175 R CA 0.939 57.057 56.100 0.030 0.000 1.001 175 R CB -0.818 29.496 30.300 0.023 0.000 0.896 175 R HN 0.397 nan 8.270 nan 0.000 0.464 176 V N 2.114 122.054 119.914 0.043 0.000 2.323 176 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 176 V C 2.015 178.141 176.094 0.054 0.000 1.041 176 V CA 1.881 64.213 62.300 0.054 0.000 1.025 176 V CB -0.458 31.397 31.823 0.053 0.000 0.656 176 V HN 0.322 nan 8.190 nan 0.000 0.451 177 E N -0.073 120.158 120.200 0.050 0.000 2.160 177 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 177 E C 2.271 178.901 176.600 0.051 0.000 0.991 177 E CA 1.127 57.558 56.400 0.052 0.000 0.810 177 E CB -0.126 29.605 29.700 0.051 0.000 0.742 177 E HN 0.433 nan 8.360 nan 0.000 0.466 178 K N 0.776 121.202 120.400 0.045 0.000 2.076 178 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 178 K C 2.123 178.747 176.600 0.039 0.000 1.051 178 K CA 0.560 56.871 56.287 0.040 0.000 0.949 178 K CB 0.025 32.544 32.500 0.032 0.000 0.726 178 K HN 0.096 nan 8.250 nan 0.000 0.443 179 I N 1.702 122.296 120.570 0.040 0.000 2.118 179 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 179 I C 2.397 178.539 176.117 0.043 0.000 1.070 179 I CA 1.517 62.842 61.300 0.042 0.000 1.327 179 I CB -0.552 37.483 38.000 0.058 0.000 1.034 179 I HN 0.203 nan 8.210 nan 0.000 0.405 180 I N 0.588 121.187 120.570 0.049 0.000 2.076 180 I HA -0.325 3.845 4.170 -0.001 0.000 0.237 180 I C 2.488 178.621 176.117 0.027 0.000 1.059 180 I CA 1.568 62.890 61.300 0.037 0.000 1.317 180 I CB -0.605 37.420 38.000 0.041 0.000 1.037 180 I HN 0.238 nan 8.210 nan 0.000 0.398 181 E N 0.691 120.925 120.200 0.058 0.000 2.147 181 E HA -0.282 4.068 4.350 -0.001 0.000 0.199 181 E C 1.744 178.405 176.600 0.102 0.000 1.005 181 E CA 1.635 58.105 56.400 0.116 0.000 0.810 181 E CB -0.179 29.608 29.700 0.145 0.000 0.736 181 E HN 0.468 nan 8.360 nan 0.000 0.460 182 D N -0.140 120.285 120.400 0.042 0.000 2.117 182 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 182 D C 2.144 178.423 176.300 -0.036 0.000 0.987 182 D CA 1.516 55.511 54.000 -0.008 0.000 0.829 182 D CB -0.352 40.439 40.800 -0.016 0.000 0.961 182 D HN 0.147 nan 8.370 nan 0.000 0.460 183 S N -0.561 115.123 115.700 -0.026 0.000 2.474 183 S HA -0.054 4.415 4.470 -0.001 0.000 0.235 183 S C 1.948 176.488 174.600 -0.100 0.000 0.997 183 S CA 0.424 58.600 58.200 -0.040 0.000 0.949 183 S CB -0.229 62.964 63.200 -0.012 0.000 0.766 183 S HN 0.193 nan 8.310 nan 0.000 0.517 184 I N -1.009 119.464 120.570 -0.161 0.000 2.512 184 I HA 0.153 4.322 4.170 -0.001 0.000 0.247 184 I C 1.849 177.726 176.117 -0.399 0.000 1.094 184 I CA 0.824 61.909 61.300 -0.358 0.000 1.427 184 I CB -0.052 37.584 38.000 -0.606 0.000 1.149 184 I HN 0.209 nan 8.210 nan 0.000 0.438 185 Y N 0.496 120.752 120.300 -0.073 0.000 2.498 185 Y HA 0.262 4.812 4.550 -0.001 0.000 0.259 185 Y C 0.640 176.443 175.900 -0.161 0.000 1.086 185 Y CA -0.206 57.842 58.100 -0.086 0.000 1.287 185 Y CB 0.562 38.978 38.460 -0.073 0.000 1.146 185 Y HN -0.080 nan 8.280 nan 0.000 0.523 186 R N 0.501 120.925 120.500 -0.126 0.000 2.738 186 R HA 0.344 4.683 4.340 -0.001 0.000 0.280 186 R C 0.037 176.155 176.300 -0.303 0.000 1.456 186 R CA -0.204 55.565 56.100 -0.553 0.000 1.612 186 R CB 0.244 29.824 30.300 -1.200 0.000 1.286 186 R HN 0.239 nan 8.270 nan 0.000 0.660 187 R N -0.023 120.435 120.500 -0.070 0.000 2.297 187 R HA 0.110 4.450 4.340 -0.001 0.000 0.197 187 R C 0.518 176.880 176.300 0.102 0.000 0.943 187 R CA 0.069 56.178 56.100 0.015 0.000 1.038 187 R CB 0.374 30.674 30.300 -0.001 0.000 0.957 187 R HN 0.060 nan 8.270 nan 0.000 0.484 188 S N 1.782 117.604 115.700 0.203 0.000 2.537 188 S HA 0.053 4.523 4.470 -0.001 0.000 0.286 188 S C -1.603 173.125 174.600 0.214 0.000 1.299 188 S CA -1.313 57.021 58.200 0.223 0.000 1.067 188 S CB 0.894 64.250 63.200 0.259 0.000 0.864 188 S HN -0.021 nan 8.310 nan 0.000 0.494 189 P HA -0.080 nan 4.420 nan 0.000 0.221 189 P C 0.772 178.106 177.300 0.055 0.000 1.145 189 P CA 0.855 64.004 63.100 0.082 0.000 0.795 189 P CB 0.143 31.878 31.700 0.059 0.000 0.775 190 E N -1.530 118.674 120.200 0.008 0.000 2.209 190 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 190 E C 1.507 178.044 176.600 -0.105 0.000 0.993 190 E CA 1.157 57.507 56.400 -0.083 0.000 0.819 190 E CB -1.003 28.601 29.700 -0.159 0.000 0.745 190 E HN 0.524 nan 8.360 nan 0.000 0.477 191 H N -0.581 118.500 119.070 0.018 0.000 2.555 191 H HA 0.107 4.663 4.556 -0.001 0.000 0.269 191 H C 1.478 176.814 175.328 0.012 0.000 0.988 191 H CA 0.327 56.385 56.048 0.017 0.000 1.178 191 H CB 0.013 29.790 29.762 0.025 0.000 1.373 191 H HN 0.075 nan 8.280 nan 0.000 0.588 192 L N 0.353 121.640 121.223 0.107 0.000 2.187 192 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 192 L C 2.013 178.904 176.870 0.035 0.000 1.100 192 L CA 1.341 56.217 54.840 0.060 0.000 0.765 192 L CB -0.156 41.925 42.059 0.037 0.000 0.904 192 L HN 0.288 nan 8.230 nan 0.000 0.437 193 K N -0.864 119.553 120.400 0.028 0.000 2.167 193 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 193 K C 2.013 178.628 176.600 0.024 0.000 1.052 193 K CA 1.407 57.703 56.287 0.015 0.000 0.956 193 K CB -0.136 32.366 32.500 0.003 0.000 0.735 193 K HN 0.269 nan 8.250 nan 0.000 0.451 194 T N 1.738 116.319 114.554 0.045 0.000 2.849 194 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 194 T C 1.015 175.741 174.700 0.044 0.000 1.066 194 T CA 1.008 63.142 62.100 0.056 0.000 1.130 194 T CB -0.055 68.878 68.868 0.109 0.000 0.864 194 T HN 0.143 nan 8.240 nan 0.000 0.481 195 M N 2.218 121.843 119.600 0.041 0.000 2.211 195 M HA 0.201 4.680 4.480 -0.001 0.000 0.356 195 M C -0.140 176.165 176.300 0.008 0.000 1.216 195 M CA -0.598 54.717 55.300 0.025 0.000 1.134 195 M CB 0.674 33.288 32.600 0.023 0.000 1.564 195 M HN -0.085 nan 8.290 nan 0.000 0.463 196 D N 4.931 125.334 120.400 0.005 0.000 2.352 196 D HA 0.441 5.081 4.640 -0.001 0.000 0.245 196 D C -1.448 174.843 176.300 -0.015 0.000 1.224 196 D CA 0.263 54.261 54.000 -0.002 0.000 0.879 196 D CB 0.170 40.972 40.800 0.003 0.000 1.057 196 D HN 0.460 nan 8.370 nan 0.000 0.491 197 L N 4.420 125.627 121.223 -0.025 0.000 2.482 197 L HA 0.381 4.720 4.340 -0.001 0.000 0.263 197 L C -2.231 174.608 176.870 -0.053 0.000 0.957 197 L CA -2.133 52.679 54.840 -0.047 0.000 0.836 197 L CB 2.480 44.502 42.059 -0.061 0.000 1.324 197 L HN 0.261 nan 8.230 nan 0.000 0.406 198 P HA -0.039 nan 4.420 nan 0.000 0.261 198 P C 0.579 177.835 177.300 -0.073 0.000 1.173 198 P CA -0.102 62.964 63.100 -0.057 0.000 0.760 198 P CB 0.666 32.332 31.700 -0.057 0.000 0.783 199 L N 4.341 125.534 121.223 -0.050 0.000 1.978 199 L HA -0.300 4.039 4.340 -0.001 0.000 0.218 199 L C 2.227 179.057 176.870 -0.066 0.000 1.075 199 L CA 2.827 57.639 54.840 -0.048 0.000 0.767 199 L CB -1.423 40.618 42.059 -0.029 0.000 0.890 199 L HN 0.480 nan 8.230 nan 0.000 0.434 200 S N -1.602 114.061 115.700 -0.062 0.000 2.383 200 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 200 S C 1.929 176.438 174.600 -0.151 0.000 1.030 200 S CA 1.462 59.622 58.200 -0.066 0.000 1.002 200 S CB -1.413 61.770 63.200 -0.028 0.000 0.829 200 S HN 0.320 nan 8.310 nan 0.000 0.467 201 V N 2.398 122.162 119.914 -0.249 0.000 2.295 201 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 201 V C 2.980 178.856 176.094 -0.364 0.000 1.049 201 V CA 2.220 64.186 62.300 -0.558 0.000 1.024 201 V CB -0.849 30.695 31.823 -0.465 0.000 0.648 201 V HN 0.513 nan 8.190 nan 0.000 0.447 202 R N -0.079 120.305 120.500 -0.192 0.000 2.081 202 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 202 R C 2.352 178.608 176.300 -0.073 0.000 1.131 202 R CA 1.701 57.736 56.100 -0.108 0.000 0.960 202 R CB -0.176 30.083 30.300 -0.068 0.000 0.856 202 R HN 0.593 nan 8.270 nan 0.000 0.436 203 E N 0.762 120.922 120.200 -0.066 0.000 2.077 203 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 203 E C 1.612 178.198 176.600 -0.022 0.000 0.989 203 E CA 1.145 57.525 56.400 -0.035 0.000 0.800 203 E CB -0.341 29.343 29.700 -0.027 0.000 0.746 203 E HN 0.405 nan 8.360 nan 0.000 0.452 204 D N 0.970 121.347 120.400 -0.037 0.000 2.084 204 D HA -0.090 4.550 4.640 -0.001 0.000 0.194 204 D C 2.306 178.629 176.300 0.038 0.000 0.990 204 D CA 0.673 54.684 54.000 0.018 0.000 0.826 204 D CB -0.387 40.466 40.800 0.089 0.000 0.971 204 D HN 0.107 nan 8.370 nan 0.000 0.453 205 L N 0.280 121.505 121.223 0.004 0.000 2.042 205 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 205 L C 2.616 179.509 176.870 0.038 0.000 1.076 205 L CA 0.734 55.595 54.840 0.035 0.000 0.749 205 L CB -0.326 41.736 42.059 0.005 0.000 0.893 205 L HN 0.074 nan 8.230 nan 0.000 0.432 206 L N -1.062 120.172 121.223 0.019 0.000 2.083 206 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 206 L C 2.805 179.701 176.870 0.043 0.000 1.083 206 L CA 1.497 56.353 54.840 0.026 0.000 0.752 206 L CB -0.317 41.749 42.059 0.011 0.000 0.899 206 L HN 0.318 nan 8.230 nan 0.000 0.433 207 S N -0.650 115.075 115.700 0.042 0.000 2.395 207 S HA -0.046 4.424 4.470 -0.001 0.000 0.225 207 S C 2.046 176.703 174.600 0.096 0.000 1.027 207 S CA 0.844 59.079 58.200 0.057 0.000 0.965 207 S CB 0.103 63.320 63.200 0.028 0.000 0.812 207 S HN 0.391 nan 8.310 nan 0.000 0.482 208 A N 1.396 124.263 122.820 0.078 0.000 1.832 208 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 208 A C 2.427 180.103 177.584 0.153 0.000 1.200 208 A CA 2.008 54.107 52.037 0.103 0.000 0.610 208 A CB -1.510 17.531 19.000 0.069 0.000 0.842 208 A HN 0.567 nan 8.150 nan 0.000 0.444 209 S N 0.134 115.899 115.700 0.109 0.000 2.378 209 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 209 S C 2.336 176.997 174.600 0.101 0.000 1.052 209 S CA 1.820 60.078 58.200 0.098 0.000 1.084 209 S CB -0.553 62.690 63.200 0.072 0.000 0.950 209 S HN 0.617 nan 8.310 nan 0.000 0.440 210 S N 0.527 116.285 115.700 0.097 0.000 2.351 210 S HA -0.096 4.374 4.470 -0.001 0.000 0.220 210 S C 1.515 176.170 174.600 0.092 0.000 1.035 210 S CA 1.485 59.732 58.200 0.078 0.000 1.031 210 S CB -0.562 62.682 63.200 0.074 0.000 0.928 210 S HN 0.536 nan 8.310 nan 0.000 0.433 211 F N 2.142 122.096 119.950 0.006 0.000 2.065 211 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 211 F C 1.919 177.734 175.800 0.026 0.000 1.112 211 F CA 1.578 59.579 58.000 0.001 0.000 1.212 211 F CB -0.326 38.678 39.000 0.005 0.000 0.975 211 F HN 0.131 nan 8.300 nan 0.000 0.476 212 L N -0.346 120.998 121.223 0.200 0.000 2.027 212 L HA -0.238 4.101 4.340 -0.001 0.000 0.206 212 L C 2.590 179.525 176.870 0.108 0.000 1.074 212 L CA 1.605 56.573 54.840 0.212 0.000 0.745 212 L CB -0.953 41.241 42.059 0.225 0.000 0.898 212 L HN 0.262 nan 8.230 nan 0.000 0.433 213 Q N -0.312 119.520 119.800 0.053 0.000 2.061 213 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 213 Q C 2.222 178.188 176.000 -0.055 0.000 0.984 213 Q CA 1.888 57.704 55.803 0.020 0.000 0.846 213 Q CB -0.030 28.719 28.738 0.019 0.000 0.902 213 Q HN 0.418 nan 8.270 nan 0.000 0.421 214 E N 0.582 120.709 120.200 -0.122 0.000 2.047 214 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 214 E C 1.804 178.231 176.600 -0.289 0.000 0.987 214 E CA 1.273 57.566 56.400 -0.180 0.000 0.799 214 E CB 0.074 29.656 29.700 -0.196 0.000 0.752 214 E HN 0.034 nan 8.360 nan 0.000 0.449 215 K N -0.755 119.355 120.400 -0.483 0.000 2.228 215 K HA -0.011 4.309 4.320 -0.001 0.000 0.202 215 K C -0.058 175.998 176.600 -0.907 0.000 1.051 215 K CA 0.618 56.432 56.287 -0.788 0.000 0.960 215 K CB 0.144 31.924 32.500 -1.200 0.000 0.743 215 K HN -0.002 nan 8.250 nan 0.000 0.458 216 F N 1.044 120.897 119.950 -0.163 0.000 2.453 216 F HA 0.309 4.836 4.527 -0.001 0.000 0.358 216 F C -1.893 173.864 175.800 -0.071 0.000 1.129 216 F CA -2.118 55.820 58.000 -0.104 0.000 1.200 216 F CB 1.684 40.630 39.000 -0.091 0.000 1.431 216 F HN -0.031 nan 8.300 nan 0.000 0.503 217 P HA -0.056 nan 4.420 nan 0.000 0.237 217 P C 1.200 178.526 177.300 0.044 0.000 1.178 217 P CA 0.946 64.060 63.100 0.023 0.000 0.766 217 P CB -0.002 31.688 31.700 -0.017 0.000 0.876 218 T N -3.509 111.087 114.554 0.070 0.000 3.054 218 T HA 0.236 4.585 4.350 -0.001 0.000 0.255 218 T C 0.544 175.279 174.700 0.059 0.000 1.035 218 T CA -0.316 61.819 62.100 0.058 0.000 0.941 218 T CB -0.686 68.214 68.868 0.054 0.000 1.026 218 T HN -0.024 nan 8.240 nan 0.000 0.533 219 V N -0.437 119.521 119.914 0.073 0.000 2.630 219 V HA 0.765 4.885 4.120 -0.001 0.000 0.305 219 V C -0.125 175.997 176.094 0.046 0.000 1.046 219 V CA -0.865 61.459 62.300 0.040 0.000 0.934 219 V CB 1.743 33.556 31.823 -0.016 0.000 1.003 219 V HN 0.189 nan 8.190 nan 0.000 0.451 220 S N 3.858 119.581 115.700 0.038 0.000 2.399 220 S HA 0.473 4.942 4.470 -0.001 0.000 0.301 220 S C -0.257 174.372 174.600 0.048 0.000 1.093 220 S CA -0.378 57.847 58.200 0.042 0.000 1.077 220 S CB 0.006 63.227 63.200 0.035 0.000 0.980 220 S HN 1.728 nan 8.310 nan 0.000 0.494 221 V N 4.092 124.039 119.914 0.055 0.000 2.432 221 V HA 0.645 4.765 4.120 -0.001 0.000 0.271 221 V C -0.206 175.928 176.094 0.067 0.000 1.046 221 V CA -0.546 61.792 62.300 0.063 0.000 0.945 221 V CB 0.426 32.291 31.823 0.071 0.000 0.992 221 V HN 0.863 nan 8.190 nan 0.000 0.471 222 E N 5.714 125.957 120.200 0.072 0.000 2.359 222 E HA 0.672 5.022 4.350 -0.001 0.000 0.266 222 E C -1.327 175.317 176.600 0.073 0.000 0.920 222 E CA -1.142 55.298 56.400 0.068 0.000 0.788 222 E CB 2.848 32.577 29.700 0.047 0.000 1.279 222 E HN 0.494 nan 8.360 nan 0.000 0.438 223 I N 1.591 122.200 120.570 0.064 0.000 2.406 223 I HA 0.336 4.505 4.170 -0.001 0.000 0.290 223 I C -0.865 175.279 176.117 0.046 0.000 0.999 223 I CA -0.466 60.872 61.300 0.063 0.000 1.124 223 I CB 1.443 39.481 38.000 0.064 0.000 1.289 223 I HN 0.595 nan 8.210 nan 0.000 0.441 224 D N 6.816 127.248 120.400 0.054 0.000 2.616 224 D HA 0.203 4.842 4.640 -0.001 0.000 0.238 224 D C -0.409 175.929 176.300 0.062 0.000 1.354 224 D CA -0.346 53.682 54.000 0.047 0.000 0.970 224 D CB 1.815 42.643 40.800 0.047 0.000 1.369 224 D HN 0.119 nan 8.370 nan 0.000 0.585 225 L N 3.148 124.405 121.223 0.057 0.000 2.628 225 L HA 0.145 4.484 4.340 -0.001 0.000 0.229 225 L C 1.711 178.679 176.870 0.163 0.000 1.137 225 L CA 0.284 55.160 54.840 0.060 0.000 0.909 225 L CB -0.922 41.139 42.059 0.003 0.000 1.137 225 L HN 0.499 nan 8.230 nan 0.000 0.470 226 T N -2.354 112.288 114.554 0.147 0.000 3.332 226 T HA 0.326 4.675 4.350 -0.001 0.000 0.367 226 T C 0.841 175.671 174.700 0.217 0.000 1.244 226 T CA -0.397 61.812 62.100 0.182 0.000 0.977 226 T CB 0.102 69.025 68.868 0.092 0.000 1.784 226 T HN 0.310 nan 8.240 nan 0.000 0.553 227 L N -2.132 119.168 121.223 0.128 0.000 3.721 227 L HA -0.171 4.169 4.340 -0.001 0.000 0.625 227 L C 0.765 177.700 176.870 0.109 0.000 1.186 227 L CA 0.234 55.131 54.840 0.095 0.000 0.961 227 L CB -2.305 39.811 42.059 0.095 0.000 1.418 227 L HN 0.896 nan 8.230 nan 0.000 0.838 228 A N 2.964 125.736 122.820 -0.080 0.000 2.066 228 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 228 A C 2.021 179.500 177.584 -0.176 0.000 1.157 228 A CA 1.159 52.936 52.037 -0.434 0.000 0.670 228 A CB -0.191 18.447 19.000 -0.603 0.000 0.804 228 A HN 0.944 nan 8.150 nan 0.000 0.453 229 R N 0.473 120.941 120.500 -0.053 0.000 2.285 229 R HA -0.051 4.289 4.340 -0.001 0.000 0.213 229 R C 1.482 177.821 176.300 0.065 0.000 1.068 229 R CA 1.546 57.645 56.100 -0.002 0.000 1.004 229 R CB -1.837 28.470 30.300 0.012 0.000 0.873 229 R HN 0.444 nan 8.270 nan 0.000 0.467 230 T N -1.679 112.950 114.554 0.125 0.000 3.163 230 T HA 0.088 4.437 4.350 -0.001 0.000 0.260 230 T C 1.634 176.478 174.700 0.241 0.000 1.156 230 T CA 0.419 62.665 62.100 0.243 0.000 1.072 230 T CB -0.246 68.770 68.868 0.247 0.000 0.937 230 T HN 0.196 nan 8.240 nan 0.000 0.528 231 I N 1.964 122.626 120.570 0.154 0.000 2.202 231 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 231 I C 1.956 178.142 176.117 0.114 0.000 1.091 231 I CA 1.599 62.992 61.300 0.154 0.000 1.368 231 I CB -0.153 37.890 38.000 0.073 0.000 1.058 231 I HN 0.395 nan 8.210 nan 0.000 0.410 232 E N 0.651 120.892 120.200 0.068 0.000 2.463 232 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 232 E C 1.024 177.634 176.600 0.017 0.000 1.083 232 E CA 0.181 56.606 56.400 0.041 0.000 0.872 232 E CB -0.170 29.544 29.700 0.022 0.000 0.966 232 E HN 0.670 nan 8.360 nan 0.000 0.491 233 E N -1.113 119.101 120.200 0.022 0.000 2.576 233 E HA 0.061 4.411 4.350 -0.001 0.000 0.214 233 E C -0.382 176.104 176.600 -0.189 0.000 0.859 233 E CA -0.165 56.173 56.400 -0.103 0.000 1.399 233 E CB 0.131 29.735 29.700 -0.160 0.000 1.374 233 E HN 0.170 nan 8.360 nan 0.000 0.718 234 Y N -0.063 120.283 120.300 0.075 0.000 2.598 234 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 234 Y C -0.752 175.198 175.900 0.085 0.000 1.038 234 Y CA -1.205 56.956 58.100 0.102 0.000 1.100 234 Y CB 2.433 40.938 38.460 0.075 0.000 1.281 234 Y HN 0.099 nan 8.280 nan 0.000 0.488 235 C N 2.650 122.116 119.300 0.277 0.000 3.296 235 C HA 0.700 5.160 4.460 -0.001 0.000 0.317 235 C C 0.078 175.076 174.990 0.012 0.000 1.040 235 C CA 0.542 59.634 59.018 0.123 0.000 1.352 235 C CB -1.062 26.744 27.740 0.110 0.000 1.797 235 C HN 1.182 nan 8.230 nan 0.000 0.552 236 G N 3.573 112.282 108.800 -0.152 0.000 2.265 236 G HA2 0.147 4.107 3.960 -0.001 0.000 0.246 236 G HA3 0.147 4.107 3.960 -0.001 0.000 0.246 236 G C -0.838 173.655 174.900 -0.678 0.000 1.299 236 G CA -0.314 44.506 45.100 -0.466 0.000 1.117 236 G HN 1.570 nan 8.290 nan 0.000 0.485 237 L N -0.848 120.083 121.223 -0.486 0.000 2.439 237 L HA 0.855 5.194 4.340 -0.001 0.000 0.269 237 L C 0.042 176.837 176.870 -0.126 0.000 1.179 237 L CA -0.545 54.150 54.840 -0.242 0.000 0.828 237 L CB 0.599 42.680 42.059 0.036 0.000 1.106 237 L HN 0.562 nan 8.230 nan 0.000 0.467 238 I N 2.572 123.080 120.570 -0.104 0.000 2.730 238 I HA 0.604 4.774 4.170 -0.001 0.000 0.298 238 I C -0.790 175.320 176.117 -0.012 0.000 1.089 238 I CA -0.297 60.871 61.300 -0.220 0.000 1.041 238 I CB 2.133 39.946 38.000 -0.312 0.000 1.235 238 I HN 0.729 nan 8.210 nan 0.000 0.423 239 F N 2.604 122.446 119.950 -0.179 0.000 2.591 239 F HA 0.875 5.402 4.527 -0.001 0.000 0.309 239 F C -0.796 174.943 175.800 -0.102 0.000 1.098 239 F CA -0.587 57.355 58.000 -0.096 0.000 0.937 239 F CB 1.561 40.518 39.000 -0.071 0.000 1.250 239 F HN 0.406 nan 8.300 nan 0.000 0.447 240 T N 1.393 115.937 114.554 -0.017 0.000 2.907 240 T HA 0.819 5.169 4.350 -0.001 0.000 0.292 240 T C -0.902 173.745 174.700 -0.088 0.000 1.043 240 T CA -0.755 61.245 62.100 -0.167 0.000 1.003 240 T CB 2.001 70.749 68.868 -0.200 0.000 1.084 240 T HN 0.756 nan 8.240 nan 0.000 0.483 241 I N 1.959 122.366 120.570 -0.272 0.000 2.498 241 I HA 0.434 4.603 4.170 -0.001 0.000 0.290 241 I C -1.360 174.513 176.117 -0.407 0.000 1.032 241 I CA -1.135 60.052 61.300 -0.189 0.000 1.073 241 I CB 1.797 39.752 38.000 -0.074 0.000 1.251 241 I HN 0.666 nan 8.210 nan 0.000 0.426 242 Y N 2.663 122.931 120.300 -0.053 0.000 2.429 242 Y HA 0.394 4.944 4.550 -0.001 0.000 0.342 242 Y C -0.183 175.651 175.900 -0.110 0.000 1.004 242 Y CA -1.087 56.966 58.100 -0.078 0.000 1.075 242 Y CB 1.327 39.762 38.460 -0.042 0.000 1.214 242 Y HN 0.448 nan 8.280 nan 0.000 0.455 243 D N 0.637 121.029 120.400 -0.013 0.000 2.329 243 D HA 0.156 4.796 4.640 -0.001 0.000 0.232 243 D C 0.917 177.243 176.300 0.042 0.000 1.088 243 D CA -0.341 53.644 54.000 -0.025 0.000 0.835 243 D CB 1.301 42.027 40.800 -0.124 0.000 1.078 243 D HN 0.671 nan 8.370 nan 0.000 0.495 244 T N 0.434 115.018 114.554 0.050 0.000 2.962 244 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 244 T C 1.793 176.520 174.700 0.045 0.000 1.088 244 T CA 1.042 63.166 62.100 0.040 0.000 1.127 244 T CB -0.075 68.811 68.868 0.029 0.000 0.883 244 T HN 0.220 nan 8.240 nan 0.000 0.493 245 S N 1.253 116.990 115.700 0.061 0.000 2.336 245 S HA -0.055 4.415 4.470 -0.001 0.000 0.214 245 S C 2.309 176.954 174.600 0.074 0.000 1.032 245 S CA 1.283 59.526 58.200 0.072 0.000 1.001 245 S CB -0.837 62.422 63.200 0.098 0.000 0.953 245 S HN 0.558 nan 8.310 nan 0.000 0.430 246 S N 1.226 116.982 115.700 0.093 0.000 2.537 246 S HA 0.030 4.500 4.470 -0.001 0.000 0.240 246 S C 0.686 175.322 174.600 0.060 0.000 0.981 246 S CA 0.720 58.974 58.200 0.089 0.000 0.948 246 S CB -0.433 62.837 63.200 0.117 0.000 0.759 246 S HN 0.659 nan 8.310 nan 0.000 0.531 247 S N 1.317 117.047 115.700 0.050 0.000 3.336 247 S HA -0.221 4.249 4.470 -0.001 0.000 0.362 247 S C -0.038 174.595 174.600 0.054 0.000 0.941 247 S CA 0.508 58.736 58.200 0.046 0.000 1.297 247 S CB -0.968 62.252 63.200 0.032 0.000 0.915 247 S HN 0.657 nan 8.310 nan 0.000 0.527 248 R N 1.002 121.534 120.500 0.053 0.000 2.774 248 R HA 0.617 4.956 4.340 -0.001 0.000 0.272 248 R C -0.701 175.618 176.300 0.032 0.000 1.000 248 R CA -1.177 54.950 56.100 0.046 0.000 0.906 248 R CB 0.839 31.148 30.300 0.016 0.000 1.227 248 R HN 0.292 nan 8.270 nan 0.000 0.468 249 L N 1.908 123.138 121.223 0.011 0.000 2.410 249 L HA 0.134 4.474 4.340 -0.001 0.000 0.273 249 L C -0.017 176.810 176.870 -0.072 0.000 1.144 249 L CA 0.004 54.744 54.840 -0.168 0.000 0.863 249 L CB 1.174 43.135 42.059 -0.164 0.000 1.140 249 L HN 0.604 nan 8.230 nan 0.000 0.463 250 V N 4.503 124.332 119.914 -0.142 0.000 3.562 250 V HA 0.439 4.559 4.120 -0.001 0.000 0.270 250 V C 0.263 176.300 176.094 -0.094 0.000 1.418 250 V CA 0.648 62.836 62.300 -0.188 0.000 1.033 250 V CB 0.951 32.305 31.823 -0.781 0.000 0.820 250 V HN 0.847 nan 8.190 nan 0.000 0.441 251 A N -0.252 122.484 122.820 -0.139 0.000 2.605 251 A HA 0.935 5.255 4.320 -0.001 0.000 0.294 251 A C -1.211 176.232 177.584 -0.235 0.000 1.062 251 A CA 0.149 51.992 52.037 -0.323 0.000 0.682 251 A CB 1.663 20.594 19.000 -0.115 0.000 1.278 251 A HN 0.963 nan 8.150 nan 0.000 0.410 252 A N -0.152 122.432 122.820 -0.393 0.000 2.577 252 A HA 0.948 5.268 4.320 -0.001 0.000 0.297 252 A C -0.195 176.917 177.584 -0.786 0.000 1.060 252 A CA 0.283 51.961 52.037 -0.598 0.000 0.697 252 A CB 0.984 19.890 19.000 -0.157 0.000 1.281 252 A HN 2.663 nan 8.150 nan 0.000 0.402 253 G N -0.766 107.158 108.800 -1.460 0.000 2.561 253 G HA2 1.026 4.985 3.960 -0.001 0.000 0.310 253 G HA3 1.026 4.985 3.960 -0.001 0.000 0.310 253 G C -0.169 174.429 174.900 -0.503 0.000 1.292 253 G CA 0.103 44.796 45.100 -0.678 0.000 0.811 253 G HN 2.528 nan 8.290 nan 0.000 0.482 254 G N -1.400 107.485 108.800 0.141 0.000 2.336 254 G HA2 0.448 4.408 3.960 -0.001 0.000 0.300 254 G HA3 0.448 4.408 3.960 -0.001 0.000 0.300 254 G C -1.376 173.768 174.900 0.407 0.000 1.375 254 G CA -0.753 44.393 45.100 0.076 0.000 0.885 254 G HN 0.629 nan 8.290 nan 0.000 0.599 255 E N -0.478 119.864 120.200 0.237 0.000 2.343 255 E HA 0.562 4.912 4.350 -0.001 0.000 0.269 255 E C -0.718 176.095 176.600 0.354 0.000 1.047 255 E CA -0.144 56.351 56.400 0.159 0.000 0.874 255 E CB 1.039 30.742 29.700 0.005 0.000 1.033 255 E HN 0.593 nan 8.360 nan 0.000 0.409 256 Y N -1.992 118.404 120.300 0.159 0.000 2.597 256 Y HA 0.553 5.102 4.550 -0.001 0.000 0.340 256 Y C -0.836 175.093 175.900 0.048 0.000 1.097 256 Y CA -1.230 56.926 58.100 0.093 0.000 1.037 256 Y CB 1.275 39.737 38.460 0.004 0.000 1.305 256 Y HN 0.150 nan 8.280 nan 0.000 0.463 257 T N 2.192 116.864 114.554 0.197 0.000 2.812 257 T HA 0.584 4.933 4.350 -0.001 0.000 0.282 257 T C -1.313 173.483 174.700 0.160 0.000 0.990 257 T CA -0.709 61.461 62.100 0.118 0.000 0.960 257 T CB 1.385 70.294 68.868 0.070 0.000 0.948 257 T HN 0.590 nan 8.240 nan 0.000 0.438 258 V N 4.909 124.912 119.914 0.148 0.000 2.305 258 V HA 0.384 4.504 4.120 -0.001 0.000 0.275 258 V C 0.005 176.142 176.094 0.071 0.000 1.020 258 V CA -1.179 61.185 62.300 0.108 0.000 0.811 258 V CB 0.309 32.203 31.823 0.117 0.000 1.031 258 V HN 1.047 nan 8.190 nan 0.000 0.439 259 N N 3.850 122.582 118.700 0.054 0.000 2.573 259 N HA -0.194 4.546 4.740 -0.001 0.000 0.280 259 N C 1.206 176.738 175.510 0.037 0.000 1.187 259 N CA 0.965 54.039 53.050 0.041 0.000 0.717 259 N CB -0.562 37.947 38.487 0.037 0.000 0.899 259 N HN 1.469 nan 8.380 nan 0.000 0.546 260 G N 0.199 109.019 108.800 0.033 0.000 2.200 260 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.267 260 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.267 260 G C -0.130 174.782 174.900 0.020 0.000 0.993 260 G CA 0.855 45.969 45.100 0.025 0.000 0.701 260 G HN 0.653 nan 8.290 nan 0.000 0.524 261 E N 0.309 120.525 120.200 0.026 0.000 2.102 261 E HA 0.343 4.693 4.350 -0.001 0.000 0.263 261 E C -0.129 176.467 176.600 -0.007 0.000 0.894 261 E CA -0.570 55.841 56.400 0.019 0.000 0.746 261 E CB 0.969 30.696 29.700 0.044 0.000 1.129 261 E HN 0.299 nan 8.360 nan 0.000 0.416 262 K N 1.140 121.509 120.400 -0.053 0.000 2.258 262 K HA 0.476 4.796 4.320 -0.001 0.000 0.284 262 K C 0.137 176.588 176.600 -0.249 0.000 1.051 262 K CA -0.207 55.996 56.287 -0.139 0.000 0.923 262 K CB 1.554 33.994 32.500 -0.100 0.000 1.046 262 K HN 0.503 nan 8.250 nan 0.000 0.474 263 G N 0.735 109.170 108.800 -0.608 0.000 2.680 263 G HA2 0.663 4.622 3.960 -0.001 0.000 0.290 263 G HA3 0.663 4.622 3.960 -0.001 0.000 0.290 263 G C -1.314 172.946 174.900 -1.068 0.000 1.355 263 G CA -0.693 43.950 45.100 -0.763 0.000 0.903 263 G HN 0.364 nan 8.290 nan 0.000 0.474 264 V N -1.260 118.436 119.914 -0.365 0.000 3.040 264 V HA 1.024 5.144 4.120 -0.001 0.000 0.312 264 V C 0.412 176.746 176.094 0.399 0.000 1.115 264 V CA -0.248 62.082 62.300 0.050 0.000 0.998 264 V CB 1.454 33.330 31.823 0.088 0.000 1.042 264 V HN 1.525 nan 8.190 nan 0.000 0.433 265 G N -0.358 108.746 108.800 0.506 0.000 2.623 265 G HA2 0.822 4.782 3.960 -0.001 0.000 0.290 265 G HA3 0.822 4.782 3.960 -0.001 0.000 0.290 265 G C -0.823 174.300 174.900 0.371 0.000 1.437 265 G CA -0.114 45.235 45.100 0.415 0.000 0.798 265 G HN 1.358 nan 8.290 nan 0.000 0.488 266 G N -1.104 107.861 108.800 0.275 0.000 2.703 266 G HA2 0.636 4.596 3.960 -0.001 0.000 0.294 266 G HA3 0.636 4.596 3.960 -0.001 0.000 0.294 266 G C -1.447 173.500 174.900 0.080 0.000 1.451 266 G CA -0.145 45.117 45.100 0.270 0.000 0.869 266 G HN 0.938 nan 8.290 nan 0.000 0.516 267 S N -0.529 115.135 115.700 -0.060 0.000 2.541 267 S HA 0.728 5.197 4.470 -0.001 0.000 0.280 267 S C -0.718 173.571 174.600 -0.517 0.000 1.112 267 S CA -0.454 57.590 58.200 -0.260 0.000 0.925 267 S CB 1.348 64.406 63.200 -0.236 0.000 1.067 267 S HN 0.519 nan 8.310 nan 0.000 0.479 268 I N 2.706 122.947 120.570 -0.549 0.000 2.530 268 I HA 0.463 4.633 4.170 -0.001 0.000 0.297 268 I C -1.354 174.472 176.117 -0.485 0.000 1.011 268 I CA -0.703 60.273 61.300 -0.540 0.000 1.107 268 I CB 1.446 39.309 38.000 -0.228 0.000 1.285 268 I HN 0.488 nan 8.210 nan 0.000 0.436 269 F N 5.947 125.958 119.950 0.101 0.000 2.350 269 F HA 0.370 4.897 4.527 -0.001 0.000 0.365 269 F C 0.815 176.781 175.800 0.276 0.000 1.122 269 F CA -0.636 57.446 58.000 0.136 0.000 1.139 269 F CB 0.208 39.253 39.000 0.075 0.000 1.220 269 F HN 0.302 nan 8.300 nan 0.000 0.499 270 L N 0.553 121.993 121.223 0.362 0.000 2.202 270 L HA 0.128 4.468 4.340 -0.001 0.000 0.205 270 L C 0.952 177.986 176.870 0.274 0.000 1.083 270 L CA 0.302 55.314 54.840 0.286 0.000 0.790 270 L CB -0.358 41.757 42.059 0.093 0.000 0.942 270 L HN 0.584 nan 8.230 nan 0.000 0.452 271 E N -0.715 119.663 120.200 0.296 0.000 8.077 271 E HA -0.182 4.167 4.350 -0.001 0.000 0.162 271 E C 0.272 177.007 176.600 0.225 0.000 1.458 271 E CA 0.714 57.277 56.400 0.272 0.000 2.527 271 E CB -1.045 28.793 29.700 0.230 0.000 1.500 271 E HN 0.421 nan 8.360 nan 0.000 0.455 272 G N -0.286 108.624 108.800 0.184 0.000 2.295 272 G HA2 0.086 4.045 3.960 -0.001 0.000 0.195 272 G HA3 0.086 4.045 3.960 -0.001 0.000 0.195 272 G C -1.475 173.501 174.900 0.127 0.000 1.269 272 G CA 0.048 45.234 45.100 0.144 0.000 1.170 272 G HN 0.708 nan 8.290 nan 0.000 0.511 273 K N -0.887 119.572 120.400 0.099 0.000 7.548 273 K HA -0.077 4.243 4.320 -0.001 0.000 0.614 273 K C -0.459 176.116 176.600 -0.041 0.000 2.594 273 K CA 1.451 57.754 56.287 0.027 0.000 1.990 273 K CB -1.660 30.849 32.500 0.015 0.000 2.036 273 K HN 1.287 nan 8.250 nan 0.000 0.281 274 T N 2.597 117.118 114.554 -0.055 0.000 2.829 274 T HA 0.494 4.843 4.350 -0.001 0.000 0.280 274 T C 0.506 175.162 174.700 -0.074 0.000 0.999 274 T CA -0.678 61.391 62.100 -0.051 0.000 0.983 274 T CB 1.064 69.921 68.868 -0.017 0.000 0.968 274 T HN 0.620 nan 8.240 nan 0.000 0.446 275 C N 0.000 119.263 119.300 -0.062 0.000 2.653 275 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 275 C CA 0.000 58.993 59.018 -0.042 0.000 1.963 275 C CB 0.000 27.747 27.740 0.011 0.000 2.134 275 C HN 0.000 nan 8.230 nan 0.000 0.568