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 1yqz_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKIVVVGAVA GGATCASQIR RLDKESDIII FEKDRDMSFA NCALPYVIGE DATA SEQUENCE VVEDRRYALA YTPEKFYDRK QITVKTYHEV IAINDERQTV SVLNRKTNEQ DATA SEQUENCE FEESYDKLIL SPGASANSLG FESDITFTLR NLEDTDAIDQ FIKANQVDKV DATA SEQUENCE LVVGAGYVSL EVLENLYERG LHPTLIHRSD KINKLMDADM NQPILDELDK DATA SEQUENCE REIPYRLNEE INAINGNEIT FKSGKVEHYD MIIEGVGTHP NSKFIESSNI DATA SEQUENCE KLDRKGFIPV NDKFETNVPN IYAIGDIATS HYRHVDLPAS VPLAWGAHRA DATA SEQUENCE ASIVAEQIAG NDTIEFKGFL GNNIVKFFDY TFASVGVKPN ELKQFDYKMV DATA SEQUENCE EVTQGAHANY YPGNSPLHLR VYYDTSNRQI LRAAAVGKEG ADKRIDVLSM DATA SEQUENCE AMMNQLTVDE LTEFEVAYAP PYSHPKDLIN MIGYKAK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.332 177.300 0.054 0.000 1.155 2 P CA 0.000 63.129 63.100 0.049 0.000 0.800 2 P CB 0.000 31.741 31.700 0.068 0.000 0.726 3 K N 1.493 121.937 120.400 0.073 0.000 2.312 3 K HA 0.491 4.813 4.320 0.003 0.000 0.287 3 K C -0.564 176.106 176.600 0.116 0.000 1.062 3 K CA -0.372 55.966 56.287 0.084 0.000 0.934 3 K CB 0.171 32.728 32.500 0.095 0.000 1.027 3 K HN 0.352 nan 8.250 nan 0.000 0.478 4 I N 4.871 125.489 120.570 0.080 0.000 2.378 4 I HA 0.226 4.398 4.170 0.003 0.000 0.291 4 I C -0.737 175.412 176.117 0.053 0.000 0.992 4 I CA -1.139 60.203 61.300 0.070 0.000 1.154 4 I CB 1.937 39.947 38.000 0.017 0.000 1.315 4 I HN 0.271 nan 8.210 nan 0.000 0.448 5 V N 7.157 127.113 119.914 0.070 0.000 2.459 5 V HA 0.483 4.605 4.120 0.003 0.000 0.295 5 V C -0.129 175.965 176.094 -0.000 0.000 1.029 5 V CA -0.647 61.681 62.300 0.047 0.000 0.874 5 V CB 2.205 34.137 31.823 0.182 0.000 0.985 5 V HN 0.400 nan 8.190 nan 0.000 0.438 6 V N 5.009 124.906 119.914 -0.029 0.000 2.604 6 V HA 0.521 4.643 4.120 0.003 0.000 0.305 6 V C -0.394 175.714 176.094 0.024 0.000 1.043 6 V CA -0.699 61.588 62.300 -0.022 0.000 0.888 6 V CB 2.202 33.989 31.823 -0.060 0.000 0.995 6 V HN 0.579 nan 8.190 nan 0.000 0.429 7 V N 3.243 123.190 119.914 0.056 0.000 2.357 7 V HA 0.899 5.021 4.120 0.003 0.000 0.284 7 V C 0.470 176.582 176.094 0.030 0.000 1.018 7 V CA 0.247 62.595 62.300 0.080 0.000 0.841 7 V CB 0.771 32.666 31.823 0.120 0.000 0.991 7 V HN 1.356 nan 8.190 nan 0.000 0.437 8 G N 4.095 112.897 108.800 0.003 0.000 3.367 8 G HA2 0.327 4.289 3.960 0.003 0.000 0.686 8 G HA3 0.327 4.289 3.960 0.003 0.000 0.686 8 G C -0.257 174.599 174.900 -0.074 0.000 1.146 8 G CA -0.266 44.819 45.100 -0.026 0.000 0.913 8 G HN 1.516 nan 8.290 nan 0.000 0.554 9 A N 2.109 124.868 122.820 -0.101 0.000 2.911 9 A HA 0.767 5.089 4.320 0.003 0.000 0.304 9 A C 0.969 178.410 177.584 -0.238 0.000 1.144 9 A CA 0.693 52.624 52.037 -0.176 0.000 0.988 9 A CB 0.241 19.128 19.000 -0.189 0.000 1.141 9 A HN 1.635 nan 8.150 nan 0.000 0.552 10 V N -1.295 118.475 119.914 -0.241 0.000 6.972 10 V HA 0.474 4.596 4.120 0.003 0.000 0.271 10 V C 2.270 178.200 176.094 -0.274 0.000 1.690 10 V CA 0.250 62.343 62.300 -0.344 0.000 0.593 10 V CB -0.362 31.130 31.823 -0.553 0.000 1.625 10 V HN 0.313 nan 8.190 nan 0.000 0.356 11 A N 0.338 123.010 122.820 -0.246 0.000 1.892 11 A HA -0.080 4.242 4.320 0.003 0.000 0.218 11 A C 2.045 179.479 177.584 -0.249 0.000 1.188 11 A CA 2.716 54.653 52.037 -0.167 0.000 0.631 11 A CB -1.344 17.631 19.000 -0.042 0.000 0.822 11 A HN 0.989 nan 8.150 nan 0.000 0.447 12 G N -1.519 107.164 108.800 -0.196 0.000 2.437 12 G HA2 0.229 4.191 3.960 0.003 0.000 0.212 12 G HA3 0.229 4.191 3.960 0.003 0.000 0.212 12 G C 1.497 176.265 174.900 -0.221 0.000 1.174 12 G CA 1.083 46.047 45.100 -0.228 0.000 0.811 12 G HN 0.697 nan 8.290 nan 0.000 0.537 13 G N 1.230 109.927 108.800 -0.171 0.000 2.414 13 G HA2 0.080 4.042 3.960 0.003 0.000 0.215 13 G HA3 0.080 4.042 3.960 0.003 0.000 0.215 13 G C 2.060 176.871 174.900 -0.149 0.000 1.188 13 G CA 1.610 46.623 45.100 -0.145 0.000 0.783 13 G HN 0.597 nan 8.290 nan 0.000 0.537 14 A N 0.173 122.883 122.820 -0.183 0.000 1.930 14 A HA 0.019 4.341 4.320 0.003 0.000 0.217 14 A C 2.525 180.063 177.584 -0.076 0.000 1.175 14 A CA 2.416 54.351 52.037 -0.170 0.000 0.627 14 A CB -0.913 17.894 19.000 -0.322 0.000 0.815 14 A HN 0.303 nan 8.150 nan 0.000 0.443 15 T N -0.987 113.461 114.554 -0.176 0.000 2.708 15 T HA -0.212 4.139 4.350 0.003 0.000 0.266 15 T C 1.983 176.574 174.700 -0.182 0.000 1.037 15 T CA 1.497 63.467 62.100 -0.218 0.000 1.146 15 T CB -0.838 67.733 68.868 -0.494 0.000 0.865 15 T HN 0.626 nan 8.240 nan 0.000 0.435 16 C N 1.636 120.815 119.300 -0.202 0.000 2.432 16 C HA 0.104 4.565 4.460 0.003 0.000 0.277 16 C C 3.153 178.064 174.990 -0.132 0.000 1.249 16 C CA 0.725 59.630 59.018 -0.189 0.000 1.725 16 C CB -1.493 26.120 27.740 -0.211 0.000 2.028 16 C HN 0.604 nan 8.230 nan 0.000 0.477 17 A N -0.494 122.275 122.820 -0.085 0.000 1.908 17 A HA -0.181 4.141 4.320 0.003 0.000 0.218 17 A C 2.441 179.991 177.584 -0.058 0.000 1.181 17 A CA 2.422 54.431 52.037 -0.046 0.000 0.627 17 A CB -1.292 17.730 19.000 0.036 0.000 0.818 17 A HN 0.667 nan 8.150 nan 0.000 0.445 18 S N -1.182 114.504 115.700 -0.023 0.000 2.368 18 S HA -0.187 4.285 4.470 0.003 0.000 0.225 18 S C 2.158 176.698 174.600 -0.100 0.000 1.030 18 S CA 1.532 59.684 58.200 -0.081 0.000 0.999 18 S CB -0.377 62.822 63.200 -0.003 0.000 0.844 18 S HN 0.579 nan 8.310 nan 0.000 0.459 19 Q N 0.585 120.327 119.800 -0.096 0.000 2.124 19 Q HA 0.007 4.349 4.340 0.003 0.000 0.202 19 Q C 2.235 178.174 176.000 -0.102 0.000 0.977 19 Q CA 1.181 56.925 55.803 -0.099 0.000 0.850 19 Q CB -0.491 28.176 28.738 -0.118 0.000 0.901 19 Q HN 0.628 nan 8.270 nan 0.000 0.429 20 I N 0.403 120.907 120.570 -0.110 0.000 2.202 20 I HA -0.266 3.906 4.170 0.003 0.000 0.242 20 I C 2.500 178.559 176.117 -0.097 0.000 1.091 20 I CA 0.951 62.189 61.300 -0.103 0.000 1.368 20 I CB -0.179 37.758 38.000 -0.105 0.000 1.058 20 I HN 0.082 nan 8.210 nan 0.000 0.410 21 R N 1.440 121.871 120.500 -0.115 0.000 2.159 21 R HA -0.129 4.212 4.340 0.003 0.000 0.237 21 R C 2.201 178.434 176.300 -0.112 0.000 1.131 21 R CA 1.432 57.455 56.100 -0.129 0.000 0.982 21 R CB -0.373 29.814 30.300 -0.188 0.000 0.868 21 R HN 0.257 nan 8.270 nan 0.000 0.453 22 R N -0.523 119.917 120.500 -0.100 0.000 2.096 22 R HA -0.073 4.269 4.340 0.003 0.000 0.235 22 R C 1.992 178.253 176.300 -0.066 0.000 1.127 22 R CA 1.661 57.713 56.100 -0.079 0.000 0.968 22 R CB -0.266 29.994 30.300 -0.066 0.000 0.861 22 R HN 0.259 nan 8.270 nan 0.000 0.440 23 L N -0.629 120.555 121.223 -0.065 0.000 2.354 23 L HA 0.085 4.426 4.340 0.003 0.000 0.212 23 L C 0.372 177.213 176.870 -0.049 0.000 1.091 23 L CA 0.265 55.074 54.840 -0.052 0.000 0.828 23 L CB 0.204 42.233 42.059 -0.050 0.000 0.973 23 L HN 0.026 nan 8.230 nan 0.000 0.461 24 D N -0.180 120.185 120.400 -0.058 0.000 2.542 24 D HA 0.143 4.784 4.640 0.003 0.000 0.252 24 D C 0.210 176.472 176.300 -0.064 0.000 1.222 24 D CA -0.260 53.709 54.000 -0.052 0.000 0.895 24 D CB 1.251 42.023 40.800 -0.046 0.000 1.207 24 D HN -0.193 nan 8.370 nan 0.000 0.558 25 K N 2.303 122.667 120.400 -0.060 0.000 2.404 25 K HA 0.112 4.433 4.320 0.003 0.000 0.194 25 K C 0.722 177.285 176.600 -0.062 0.000 1.023 25 K CA 0.197 56.441 56.287 -0.072 0.000 1.094 25 K CB 0.957 33.416 32.500 -0.068 0.000 0.841 25 K HN 0.435 nan 8.250 nan 0.000 0.523 26 E N 0.620 120.793 120.200 -0.045 0.000 2.290 26 E HA 0.092 4.444 4.350 0.003 0.000 0.197 26 E C 0.239 176.824 176.600 -0.026 0.000 0.948 26 E CA 0.141 56.521 56.400 -0.033 0.000 0.895 26 E CB 0.067 29.753 29.700 -0.022 0.000 0.865 26 E HN -0.066 nan 8.360 nan 0.000 0.486 27 S N 2.438 118.123 115.700 -0.025 0.000 2.560 27 S HA 0.031 4.502 4.470 0.003 0.000 0.284 27 S C 0.053 174.644 174.600 -0.014 0.000 1.327 27 S CA -0.080 58.112 58.200 -0.012 0.000 1.055 27 S CB 0.419 63.612 63.200 -0.011 0.000 0.868 27 S HN 0.042 nan 8.310 nan 0.000 0.506 28 D N 1.884 122.287 120.400 0.004 0.000 2.308 28 D HA 0.374 5.016 4.640 0.003 0.000 0.251 28 D C -0.192 176.111 176.300 0.005 0.000 1.127 28 D CA 0.219 54.225 54.000 0.011 0.000 0.876 28 D CB 0.633 41.450 40.800 0.029 0.000 1.176 28 D HN 0.304 nan 8.370 nan 0.000 0.446 29 I N 2.711 123.276 120.570 -0.008 0.000 2.499 29 I HA 0.406 4.577 4.170 0.003 0.000 0.288 29 I C -0.387 175.706 176.117 -0.041 0.000 1.048 29 I CA -0.761 60.524 61.300 -0.024 0.000 1.062 29 I CB 2.272 40.247 38.000 -0.040 0.000 1.238 29 I HN 0.139 nan 8.210 nan 0.000 0.426 30 I N 7.195 127.708 120.570 -0.095 0.000 2.545 30 I HA 0.559 4.730 4.170 0.003 0.000 0.292 30 I C -1.298 174.611 176.117 -0.345 0.000 1.040 30 I CA -0.565 60.597 61.300 -0.229 0.000 1.068 30 I CB 1.761 39.580 38.000 -0.302 0.000 1.251 30 I HN 0.473 nan 8.210 nan 0.000 0.424 31 I N 7.077 127.418 120.570 -0.381 0.000 2.433 31 I HA 0.376 4.547 4.170 0.003 0.000 0.292 31 I C -1.152 174.687 176.117 -0.463 0.000 1.001 31 I CA -0.509 60.590 61.300 -0.336 0.000 1.119 31 I CB 1.665 39.563 38.000 -0.171 0.000 1.289 31 I HN 0.397 nan 8.210 nan 0.000 0.438 32 F N 3.822 123.757 119.950 -0.024 0.000 2.436 32 F HA 0.432 4.961 4.527 0.003 0.000 0.340 32 F C 0.267 176.044 175.800 -0.038 0.000 1.113 32 F CA -0.591 57.399 58.000 -0.018 0.000 1.022 32 F CB 1.550 40.547 39.000 -0.005 0.000 1.128 32 F HN 0.398 nan 8.300 nan 0.000 0.466 33 E N 3.166 123.461 120.200 0.158 0.000 2.218 33 E HA 0.222 4.573 4.350 0.003 0.000 0.263 33 E C 0.197 176.844 176.600 0.078 0.000 0.879 33 E CA -0.835 55.601 56.400 0.061 0.000 0.762 33 E CB 1.295 30.992 29.700 -0.005 0.000 1.166 33 E HN 0.608 nan 8.360 nan 0.000 0.415 34 K N 2.695 123.117 120.400 0.037 0.000 2.211 34 K HA 0.003 4.325 4.320 0.003 0.000 0.203 34 K C -0.090 176.539 176.600 0.049 0.000 1.050 34 K CA 0.750 57.063 56.287 0.044 0.000 0.945 34 K CB 0.114 32.609 32.500 -0.009 0.000 0.732 34 K HN 0.365 nan 8.250 nan 0.000 0.451 35 D N 0.585 120.966 120.400 -0.032 0.000 2.539 35 D HA 0.093 4.735 4.640 0.003 0.000 0.276 35 D C 0.727 176.724 176.300 -0.505 0.000 1.206 35 D CA -0.554 53.360 54.000 -0.142 0.000 1.081 35 D CB 0.820 41.587 40.800 -0.055 0.000 1.142 35 D HN -0.031 nan 8.370 nan 0.000 0.595 36 R N -0.363 119.762 120.500 -0.625 0.000 2.092 36 R HA -0.053 4.289 4.340 0.003 0.000 0.231 36 R C -0.412 175.688 176.300 -0.333 0.000 1.119 36 R CA 1.043 56.671 56.100 -0.788 0.000 0.970 36 R CB 0.240 30.334 30.300 -0.343 0.000 0.864 36 R HN 0.415 nan 8.270 nan 0.000 0.440 37 D N 0.664 120.979 120.400 -0.140 0.000 2.350 37 D HA 0.192 4.834 4.640 0.003 0.000 0.245 37 D C -0.264 176.086 176.300 0.083 0.000 1.036 37 D CA -0.442 53.560 54.000 0.005 0.000 0.848 37 D CB 1.969 42.822 40.800 0.088 0.000 1.307 37 D HN 0.157 nan 8.370 nan 0.000 0.469 38 M N -1.588 118.022 119.600 0.016 0.000 2.598 38 M HA 0.471 4.953 4.480 0.003 0.000 0.317 38 M C 0.218 176.483 176.300 -0.060 0.000 1.201 38 M CA -0.490 54.767 55.300 -0.072 0.000 0.971 38 M CB 1.815 34.287 32.600 -0.213 0.000 1.657 38 M HN 0.175 nan 8.290 nan 0.000 0.470 39 S N 0.498 116.086 115.700 -0.188 0.000 3.533 39 S HA -0.171 4.300 4.470 0.003 0.000 0.347 39 S C -0.232 174.326 174.600 -0.070 0.000 1.101 39 S CA 1.007 59.110 58.200 -0.161 0.000 1.009 39 S CB -2.529 60.646 63.200 -0.042 0.000 0.916 39 S HN 0.750 nan 8.310 nan 0.000 0.496 40 F N -0.503 119.444 119.950 -0.004 0.000 2.444 40 F HA 0.674 5.203 4.527 0.003 0.000 0.331 40 F C 0.509 176.334 175.800 0.042 0.000 1.167 40 F CA -0.987 57.024 58.000 0.019 0.000 1.262 40 F CB 0.498 39.505 39.000 0.011 0.000 1.196 40 F HN 0.113 nan 8.300 nan 0.000 0.583 41 A N 3.042 126.028 122.820 0.278 0.000 2.807 41 A HA 0.216 4.538 4.320 0.003 0.000 0.307 41 A C 0.940 178.693 177.584 0.281 0.000 1.532 41 A CA -0.623 51.526 52.037 0.187 0.000 1.215 41 A CB -1.314 17.788 19.000 0.170 0.000 1.127 41 A HN 0.910 nan 8.150 nan 0.000 0.543 42 N N 1.239 120.083 118.700 0.241 0.000 2.060 42 N HA -0.225 4.517 4.740 0.003 0.000 0.195 42 N C 1.184 176.841 175.510 0.245 0.000 1.028 42 N CA 1.945 55.196 53.050 0.335 0.000 0.861 42 N CB -0.258 38.363 38.487 0.222 0.000 1.029 42 N HN 0.681 nan 8.380 nan 0.000 0.428 43 C N 0.647 120.060 119.300 0.189 0.000 2.472 43 C HA 0.185 4.647 4.460 0.003 0.000 0.278 43 C C 2.778 177.923 174.990 0.258 0.000 1.447 43 C CA -0.058 59.078 59.018 0.197 0.000 1.773 43 C CB -1.251 26.573 27.740 0.139 0.000 1.793 43 C HN 0.477 nan 8.230 nan 0.000 0.544 44 A N 0.451 123.412 122.820 0.235 0.000 2.132 44 A HA 0.150 4.472 4.320 0.003 0.000 0.213 44 A C 1.986 179.725 177.584 0.259 0.000 1.154 44 A CA 0.579 52.784 52.037 0.279 0.000 0.753 44 A CB -0.371 18.736 19.000 0.179 0.000 0.826 44 A HN 0.583 nan 8.150 nan 0.000 0.469 45 L N -0.296 121.036 121.223 0.182 0.000 2.043 45 L HA -0.169 4.173 4.340 0.003 0.000 0.212 45 L C -0.514 176.364 176.870 0.014 0.000 1.075 45 L CA 1.672 56.570 54.840 0.097 0.000 0.752 45 L CB -1.752 40.353 42.059 0.078 0.000 0.891 45 L HN 0.221 nan 8.230 nan 0.000 0.432 46 P HA -0.169 nan 4.420 nan 0.000 0.218 46 P C 1.201 178.320 177.300 -0.301 0.000 1.149 46 P CA 1.433 64.385 63.100 -0.247 0.000 0.817 46 P CB -0.047 31.397 31.700 -0.428 0.000 0.785 47 Y N -1.487 118.829 120.300 0.025 0.000 2.373 47 Y HA -0.098 4.454 4.550 0.003 0.000 0.293 47 Y C 2.280 178.190 175.900 0.017 0.000 1.129 47 Y CA 0.413 58.521 58.100 0.013 0.000 1.226 47 Y CB -1.193 37.267 38.460 0.001 0.000 1.000 47 Y HN -0.238 nan 8.280 nan 0.000 0.549 48 V N 0.181 120.174 119.914 0.131 0.000 2.307 48 V HA -0.283 3.839 4.120 0.003 0.000 0.245 48 V C 2.149 178.268 176.094 0.042 0.000 1.045 48 V CA 1.705 64.059 62.300 0.090 0.000 1.024 48 V CB -0.562 31.308 31.823 0.079 0.000 0.651 48 V HN 0.387 nan 8.190 nan 0.000 0.449 49 I N 1.036 121.610 120.570 0.007 0.000 2.264 49 I HA -0.180 3.992 4.170 0.003 0.000 0.248 49 I C 2.348 178.462 176.117 -0.006 0.000 1.111 49 I CA 1.757 63.048 61.300 -0.016 0.000 1.382 49 I CB -0.687 37.286 38.000 -0.044 0.000 1.060 49 I HN 0.430 nan 8.210 nan 0.000 0.418 50 G N -0.560 108.240 108.800 -0.001 0.000 2.848 50 G HA2 -0.070 3.892 3.960 0.003 0.000 0.208 50 G HA3 -0.070 3.892 3.960 0.003 0.000 0.208 50 G C 0.662 175.585 174.900 0.039 0.000 1.152 50 G CA 0.060 45.170 45.100 0.017 0.000 0.789 50 G HN 0.544 nan 8.290 nan 0.000 0.531 51 E N -1.738 118.489 120.200 0.046 0.000 3.070 51 E HA -0.193 4.159 4.350 0.003 0.000 0.285 51 E C 1.374 178.012 176.600 0.063 0.000 0.972 51 E CA 0.319 56.748 56.400 0.048 0.000 0.915 51 E CB -1.514 28.203 29.700 0.029 0.000 1.466 51 E HN 0.366 nan 8.360 nan 0.000 0.432 52 V N -0.425 119.544 119.914 0.092 0.000 2.535 52 V HA -0.058 4.064 4.120 0.003 0.000 0.246 52 V C 0.975 177.114 176.094 0.076 0.000 1.045 52 V CA 1.407 63.764 62.300 0.095 0.000 1.058 52 V CB 0.620 32.541 31.823 0.165 0.000 0.689 52 V HN 0.115 nan 8.190 nan 0.000 0.461 53 V N 0.999 120.975 119.914 0.103 0.000 2.294 53 V HA 0.304 4.426 4.120 0.003 0.000 0.272 53 V C 0.641 176.806 176.094 0.118 0.000 1.027 53 V CA -0.160 62.199 62.300 0.099 0.000 0.823 53 V CB 0.957 32.846 31.823 0.109 0.000 1.030 53 V HN 0.451 nan 8.190 nan 0.000 0.457 54 E N 1.435 121.707 120.200 0.121 0.000 2.473 54 E HA 0.068 4.420 4.350 0.003 0.000 0.204 54 E C 0.249 176.909 176.600 0.100 0.000 0.994 54 E CA -0.166 56.292 56.400 0.096 0.000 0.945 54 E CB 0.611 30.353 29.700 0.069 0.000 0.990 54 E HN 0.642 nan 8.360 nan 0.000 0.493 55 D N 1.138 121.628 120.400 0.150 0.000 2.325 55 D HA 0.016 4.657 4.640 0.003 0.000 0.251 55 D C 1.008 177.346 176.300 0.063 0.000 1.196 55 D CA -0.032 54.014 54.000 0.076 0.000 0.866 55 D CB 1.124 41.934 40.800 0.018 0.000 1.101 55 D HN -0.162 nan 8.370 nan 0.000 0.476 56 R N 3.760 124.274 120.500 0.023 0.000 2.139 56 R HA -0.113 4.229 4.340 0.003 0.000 0.243 56 R C 1.685 177.986 176.300 0.002 0.000 1.145 56 R CA 1.517 57.633 56.100 0.026 0.000 0.976 56 R CB -0.050 30.258 30.300 0.013 0.000 0.866 56 R HN 0.440 nan 8.270 nan 0.000 0.449 57 R N -1.447 119.002 120.500 -0.085 0.000 2.241 57 R HA -0.132 4.209 4.340 0.003 0.000 0.224 57 R C 1.481 177.702 176.300 -0.131 0.000 1.101 57 R CA 1.508 57.516 56.100 -0.154 0.000 0.995 57 R CB -0.186 29.959 30.300 -0.259 0.000 0.870 57 R HN 0.422 nan 8.270 nan 0.000 0.463 58 Y N -0.972 119.332 120.300 0.006 0.000 2.503 58 Y HA 0.103 4.655 4.550 0.003 0.000 0.278 58 Y C 2.307 178.232 175.900 0.042 0.000 1.111 58 Y CA 0.092 58.202 58.100 0.015 0.000 1.270 58 Y CB 0.313 38.784 38.460 0.018 0.000 1.063 58 Y HN 0.089 nan 8.280 nan 0.000 0.548 59 A N 0.530 123.466 122.820 0.192 0.000 2.016 59 A HA 0.141 4.462 4.320 0.003 0.000 0.217 59 A C 0.581 178.263 177.584 0.163 0.000 1.162 59 A CA 0.768 52.903 52.037 0.163 0.000 0.662 59 A CB -0.381 18.692 19.000 0.120 0.000 0.812 59 A HN 0.414 nan 8.150 nan 0.000 0.450 60 L N -6.796 114.497 121.223 0.116 0.000 2.505 60 L HA 0.815 5.157 4.340 0.003 0.000 0.259 60 L C 0.299 177.187 176.870 0.030 0.000 0.952 60 L CA -0.419 54.485 54.840 0.107 0.000 0.840 60 L CB 1.436 43.569 42.059 0.125 0.000 1.358 60 L HN -0.057 nan 8.230 nan 0.000 0.409 61 A N 1.863 124.689 122.820 0.010 0.000 1.935 61 A HA 0.368 4.689 4.320 0.003 0.000 0.214 61 A C 0.173 177.562 177.584 -0.325 0.000 1.178 61 A CA 1.072 53.021 52.037 -0.148 0.000 0.640 61 A CB -0.172 18.777 19.000 -0.085 0.000 0.825 61 A HN 0.727 nan 8.150 nan 0.000 0.447 62 Y N -1.717 118.594 120.300 0.019 0.000 2.625 62 Y HA 0.477 5.029 4.550 0.003 0.000 0.338 62 Y C 0.233 176.136 175.900 0.005 0.000 1.123 62 Y CA -0.516 57.607 58.100 0.038 0.000 1.046 62 Y CB 1.508 40.020 38.460 0.087 0.000 1.299 62 Y HN 0.060 nan 8.280 nan 0.000 0.464 63 T N -2.536 112.161 114.554 0.239 0.000 2.940 63 T HA 0.382 4.733 4.350 0.003 0.000 0.288 63 T C -2.498 172.290 174.700 0.145 0.000 1.033 63 T CA -2.439 59.741 62.100 0.133 0.000 1.033 63 T CB 2.073 71.007 68.868 0.110 0.000 1.079 63 T HN 0.224 nan 8.240 nan 0.000 0.496 64 P HA -0.112 nan 4.420 nan 0.000 0.216 64 P C 1.428 178.825 177.300 0.163 0.000 1.150 64 P CA 1.018 64.172 63.100 0.090 0.000 0.837 64 P CB 0.163 31.883 31.700 0.033 0.000 0.786 65 E N 0.331 120.613 120.200 0.136 0.000 2.051 65 E HA -0.224 4.127 4.350 0.003 0.000 0.192 65 E C 1.717 178.437 176.600 0.200 0.000 0.991 65 E CA 1.341 57.830 56.400 0.148 0.000 0.799 65 E CB -0.193 29.570 29.700 0.104 0.000 0.748 65 E HN 0.137 nan 8.360 nan 0.000 0.449 66 K N -0.448 120.084 120.400 0.220 0.000 2.097 66 K HA -0.119 4.203 4.320 0.003 0.000 0.205 66 K C 1.994 178.764 176.600 0.283 0.000 1.050 66 K CA 1.052 57.499 56.287 0.267 0.000 0.938 66 K CB -0.221 32.480 32.500 0.336 0.000 0.718 66 K HN 0.134 nan 8.250 nan 0.000 0.442 67 F N 0.382 120.348 119.950 0.025 0.000 2.186 67 F HA -0.206 4.323 4.527 0.003 0.000 0.299 67 F C 2.175 177.892 175.800 -0.139 0.000 1.090 67 F CA 1.129 58.963 58.000 -0.276 0.000 1.307 67 F CB -0.277 38.535 39.000 -0.313 0.000 1.019 67 F HN 0.015 nan 8.300 nan 0.000 0.489 68 Y N 0.952 121.265 120.300 0.021 0.000 2.200 68 Y HA -0.193 4.359 4.550 0.003 0.000 0.290 68 Y C 2.241 178.093 175.900 -0.080 0.000 1.137 68 Y CA 1.989 60.056 58.100 -0.056 0.000 1.163 68 Y CB -0.653 37.803 38.460 -0.007 0.000 0.988 68 Y HN -0.021 nan 8.280 nan 0.000 0.518 69 D N -0.268 120.144 120.400 0.019 0.000 2.144 69 D HA -0.175 4.467 4.640 0.003 0.000 0.199 69 D C 2.214 178.432 176.300 -0.137 0.000 0.984 69 D CA 1.378 55.350 54.000 -0.047 0.000 0.834 69 D CB -0.267 40.568 40.800 0.058 0.000 0.955 69 D HN 0.343 nan 8.370 nan 0.000 0.465 70 R N 0.308 120.727 120.500 -0.136 0.000 2.100 70 R HA 0.056 4.398 4.340 0.003 0.000 0.220 70 R C 1.209 177.333 176.300 -0.294 0.000 1.091 70 R CA 0.905 56.910 56.100 -0.158 0.000 0.986 70 R CB 0.338 30.605 30.300 -0.054 0.000 0.888 70 R HN 0.002 nan 8.270 nan 0.000 0.444 71 K N -0.351 119.766 120.400 -0.473 0.000 2.438 71 K HA 0.137 4.459 4.320 0.003 0.000 0.206 71 K C -0.428 175.874 176.600 -0.496 0.000 1.081 71 K CA -0.179 55.792 56.287 -0.526 0.000 1.053 71 K CB 1.326 33.338 32.500 -0.813 0.000 0.908 71 K HN -0.015 nan 8.250 nan 0.000 0.556 72 Q N 0.268 119.707 119.800 -0.601 0.000 2.475 72 Q HA -0.197 4.145 4.340 0.003 0.000 0.280 72 Q C -0.559 175.216 176.000 -0.375 0.000 1.234 72 Q CA 1.066 56.431 55.803 -0.730 0.000 0.873 72 Q CB -2.176 26.275 28.738 -0.479 0.000 1.256 72 Q HN 0.472 nan 8.270 nan 0.000 0.475 73 I N 0.586 120.999 120.570 -0.261 0.000 2.378 73 I HA 0.205 4.377 4.170 0.003 0.000 0.291 73 I C 0.514 176.774 176.117 0.240 0.000 0.992 73 I CA -0.515 60.765 61.300 -0.034 0.000 1.154 73 I CB 1.920 39.847 38.000 -0.122 0.000 1.315 73 I HN -0.185 nan 8.210 nan 0.000 0.448 74 T N 6.001 120.672 114.554 0.194 0.000 2.749 74 T HA 0.367 4.719 4.350 0.003 0.000 0.295 74 T C -0.146 174.544 174.700 -0.016 0.000 0.936 74 T CA -0.303 61.859 62.100 0.104 0.000 1.060 74 T CB 0.849 69.703 68.868 -0.022 0.000 0.904 74 T HN 0.194 nan 8.240 nan 0.000 0.500 75 V N 5.164 125.070 119.914 -0.013 0.000 2.444 75 V HA 0.395 4.517 4.120 0.003 0.000 0.294 75 V C 0.008 176.031 176.094 -0.118 0.000 1.022 75 V CA -0.940 61.303 62.300 -0.096 0.000 0.850 75 V CB 1.680 33.449 31.823 -0.090 0.000 0.992 75 V HN 0.734 nan 8.190 nan 0.000 0.426 76 K N 3.636 123.933 120.400 -0.172 0.000 2.347 76 K HA 0.446 4.767 4.320 0.003 0.000 0.262 76 K C 0.324 176.936 176.600 0.019 0.000 1.052 76 K CA -0.378 55.804 56.287 -0.174 0.000 0.946 76 K CB 1.485 33.715 32.500 -0.451 0.000 1.220 76 K HN 0.876 nan 8.250 nan 0.000 0.450 77 T N -1.194 113.402 114.554 0.071 0.000 2.788 77 T HA 0.124 4.476 4.350 0.003 0.000 0.287 77 T C 0.590 175.474 174.700 0.306 0.000 1.007 77 T CA -0.368 61.774 62.100 0.071 0.000 1.005 77 T CB 0.116 68.930 68.868 -0.088 0.000 1.012 77 T HN 0.718 nan 8.240 nan 0.000 0.530 78 Y N -1.069 119.347 120.300 0.193 0.000 3.721 78 Y HA -0.217 4.335 4.550 0.003 0.000 0.218 78 Y C 0.089 176.067 175.900 0.130 0.000 1.188 78 Y CA 0.382 58.565 58.100 0.139 0.000 1.607 78 Y CB -2.254 36.266 38.460 0.100 0.000 1.496 78 Y HN 0.734 nan 8.280 nan 0.000 0.626 79 H N 0.228 119.408 119.070 0.183 0.000 2.800 79 H HA 0.405 4.962 4.556 0.003 0.000 0.322 79 H C -0.461 174.871 175.328 0.007 0.000 0.979 79 H CA -0.927 55.197 56.048 0.127 0.000 1.277 79 H CB 1.243 31.179 29.762 0.290 0.000 1.484 79 H HN 0.294 nan 8.280 nan 0.000 0.512 80 E N 3.407 123.577 120.200 -0.050 0.000 2.133 80 E HA 0.358 4.710 4.350 0.003 0.000 0.274 80 E C -0.758 175.670 176.600 -0.286 0.000 0.930 80 E CA -0.845 55.466 56.400 -0.148 0.000 0.770 80 E CB 1.056 30.682 29.700 -0.123 0.000 1.104 80 E HN 0.300 nan 8.360 nan 0.000 0.403 81 V N 7.205 126.885 119.914 -0.389 0.000 2.470 81 V HA 0.034 4.156 4.120 0.003 0.000 0.276 81 V C 1.148 177.010 176.094 -0.387 0.000 1.040 81 V CA 0.320 62.362 62.300 -0.430 0.000 1.008 81 V CB 0.607 32.177 31.823 -0.422 0.000 0.990 81 V HN 0.710 nan 8.190 nan 0.000 0.477 82 I N 2.024 122.487 120.570 -0.178 0.000 4.057 82 I HA 0.735 4.906 4.170 0.003 0.000 0.334 82 I C 0.608 176.789 176.117 0.107 0.000 1.308 82 I CA 0.116 61.395 61.300 -0.034 0.000 1.125 82 I CB 0.425 38.384 38.000 -0.069 0.000 1.034 82 I HN 0.540 nan 8.210 nan 0.000 0.401 83 A N 1.367 124.263 122.820 0.126 0.000 2.605 83 A HA 0.751 5.073 4.320 0.003 0.000 0.294 83 A C -1.398 176.276 177.584 0.150 0.000 1.062 83 A CA -0.425 51.696 52.037 0.140 0.000 0.682 83 A CB 1.151 20.183 19.000 0.054 0.000 1.278 83 A HN 0.206 nan 8.150 nan 0.000 0.410 84 I N 2.324 122.971 120.570 0.128 0.000 2.355 84 I HA 0.264 4.436 4.170 0.003 0.000 0.288 84 I C -0.500 175.681 176.117 0.106 0.000 0.999 84 I CA -0.704 60.676 61.300 0.134 0.000 1.163 84 I CB 1.695 39.753 38.000 0.096 0.000 1.316 84 I HN 0.549 nan 8.210 nan 0.000 0.454 85 N N 6.529 125.305 118.700 0.126 0.000 3.229 85 N HA 0.024 4.765 4.740 0.003 0.000 0.275 85 N C 0.687 176.261 175.510 0.106 0.000 1.225 85 N CA -0.101 52.999 53.050 0.084 0.000 1.119 85 N CB 0.394 38.914 38.487 0.055 0.000 1.392 85 N HN 0.646 nan 8.380 nan 0.000 0.520 86 D N 0.335 120.807 120.400 0.120 0.000 2.218 86 D HA -0.202 4.440 4.640 0.003 0.000 0.204 86 D C 0.610 176.953 176.300 0.072 0.000 0.976 86 D CA 1.102 55.193 54.000 0.151 0.000 0.853 86 D CB 0.228 41.103 40.800 0.125 0.000 0.939 86 D HN 0.428 nan 8.370 nan 0.000 0.481 87 E N 0.452 120.674 120.200 0.036 0.000 2.208 87 E HA -0.075 4.277 4.350 0.003 0.000 0.193 87 E C 1.928 178.519 176.600 -0.015 0.000 0.988 87 E CA 0.505 56.911 56.400 0.011 0.000 0.828 87 E CB 0.018 29.723 29.700 0.008 0.000 0.763 87 E HN 0.471 nan 8.360 nan 0.000 0.478 88 R N 0.468 120.954 120.500 -0.024 0.000 2.359 88 R HA 0.143 4.485 4.340 0.003 0.000 0.231 88 R C -0.002 176.216 176.300 -0.137 0.000 0.913 88 R CA -0.037 56.030 56.100 -0.055 0.000 1.075 88 R CB -0.040 30.241 30.300 -0.031 0.000 1.087 88 R HN 0.021 nan 8.270 nan 0.000 0.515 89 Q N 1.457 121.137 119.800 -0.201 0.000 2.452 89 Q HA -0.166 4.175 4.340 0.003 0.000 0.318 89 Q C -0.673 174.881 176.000 -0.743 0.000 1.386 89 Q CA 1.246 56.666 55.803 -0.639 0.000 0.872 89 Q CB -1.446 26.910 28.738 -0.637 0.000 1.151 89 Q HN 0.712 nan 8.270 nan 0.000 0.417 90 T N -3.743 110.692 114.554 -0.198 0.000 2.883 90 T HA 0.792 5.144 4.350 0.003 0.000 0.296 90 T C -0.116 174.747 174.700 0.272 0.000 1.117 90 T CA -0.363 61.768 62.100 0.052 0.000 1.006 90 T CB 2.431 71.320 68.868 0.034 0.000 1.191 90 T HN 0.445 nan 8.240 nan 0.000 0.508 91 V N -1.049 119.015 119.914 0.251 0.000 2.815 91 V HA 0.860 4.982 4.120 0.003 0.000 0.314 91 V C -0.224 175.844 176.094 -0.043 0.000 1.064 91 V CA -0.852 61.528 62.300 0.134 0.000 0.952 91 V CB 1.738 33.636 31.823 0.124 0.000 1.020 91 V HN 1.009 nan 8.190 nan 0.000 0.439 92 S N 2.173 117.815 115.700 -0.097 0.000 2.442 92 S HA 0.735 5.207 4.470 0.003 0.000 0.297 92 S C -0.356 174.018 174.600 -0.377 0.000 1.131 92 S CA -0.485 57.589 58.200 -0.210 0.000 1.092 92 S CB 1.291 64.424 63.200 -0.112 0.000 0.998 92 S HN 0.769 nan 8.310 nan 0.000 0.478 93 V N 4.242 123.747 119.914 -0.682 0.000 2.540 93 V HA 0.464 4.586 4.120 0.003 0.000 0.302 93 V C -0.594 175.104 176.094 -0.659 0.000 1.035 93 V CA -0.897 60.894 62.300 -0.850 0.000 0.873 93 V CB 1.577 32.500 31.823 -1.500 0.000 0.992 93 V HN 0.696 nan 8.190 nan 0.000 0.428 94 L N 4.554 125.541 121.223 -0.393 0.000 2.257 94 L HA 0.512 4.854 4.340 0.003 0.000 0.290 94 L C 0.172 176.888 176.870 -0.256 0.000 1.044 94 L CA 0.040 54.734 54.840 -0.244 0.000 0.810 94 L CB 0.972 42.932 42.059 -0.165 0.000 1.193 94 L HN 0.708 nan 8.230 nan 0.000 0.425 95 N N 4.567 123.133 118.700 -0.223 0.000 2.399 95 N HA 0.097 4.839 4.740 0.003 0.000 0.259 95 N C 0.686 176.058 175.510 -0.229 0.000 1.160 95 N CA 0.185 52.973 53.050 -0.436 0.000 0.946 95 N CB 0.599 38.977 38.487 -0.182 0.000 1.156 95 N HN 0.653 nan 8.380 nan 0.000 0.489 96 R N 2.719 123.105 120.500 -0.191 0.000 2.280 96 R HA -0.010 4.332 4.340 0.003 0.000 0.207 96 R C 1.095 177.316 176.300 -0.131 0.000 1.043 96 R CA 0.730 56.766 56.100 -0.107 0.000 1.006 96 R CB 0.345 30.625 30.300 -0.033 0.000 0.885 96 R HN 0.566 nan 8.270 nan 0.000 0.467 97 K N -0.207 120.116 120.400 -0.128 0.000 2.167 97 K HA -0.036 4.286 4.320 0.003 0.000 0.203 97 K C 1.877 178.430 176.600 -0.078 0.000 1.052 97 K CA 1.657 57.871 56.287 -0.122 0.000 0.956 97 K CB 0.200 32.662 32.500 -0.064 0.000 0.735 97 K HN 0.203 nan 8.250 nan 0.000 0.451 98 T N -3.011 111.507 114.554 -0.059 0.000 3.001 98 T HA 0.064 4.416 4.350 0.003 0.000 0.251 98 T C 0.589 175.269 174.700 -0.034 0.000 1.040 98 T CA -0.042 62.037 62.100 -0.035 0.000 0.985 98 T CB -0.135 68.726 68.868 -0.011 0.000 1.011 98 T HN 0.327 nan 8.240 nan 0.000 0.509 99 N N 1.019 119.689 118.700 -0.050 0.000 2.776 99 N HA -0.153 4.589 4.740 0.003 0.000 0.250 99 N C -1.152 174.343 175.510 -0.024 0.000 1.112 99 N CA 0.415 53.439 53.050 -0.043 0.000 0.733 99 N CB -0.599 37.866 38.487 -0.037 0.000 1.097 99 N HN 0.702 nan 8.380 nan 0.000 0.558 100 E N 0.625 120.821 120.200 -0.007 0.000 2.212 100 E HA 0.254 4.606 4.350 0.003 0.000 0.268 100 E C -0.471 176.166 176.600 0.061 0.000 0.902 100 E CA -0.706 55.712 56.400 0.030 0.000 0.779 100 E CB 1.572 31.303 29.700 0.052 0.000 1.172 100 E HN 0.342 nan 8.360 nan 0.000 0.409 101 Q N 1.987 121.818 119.800 0.052 0.000 2.241 101 Q HA 0.729 5.071 4.340 0.003 0.000 0.262 101 Q C -0.854 175.231 176.000 0.143 0.000 1.014 101 Q CA -0.872 54.934 55.803 0.006 0.000 0.885 101 Q CB 1.450 30.136 28.738 -0.087 0.000 1.311 101 Q HN 0.526 nan 8.270 nan 0.000 0.461 102 F N -2.807 117.117 119.950 -0.043 0.000 2.713 102 F HA 0.565 5.094 4.527 0.003 0.000 0.311 102 F C -1.340 174.444 175.800 -0.026 0.000 1.141 102 F CA -1.203 56.786 58.000 -0.018 0.000 0.939 102 F CB 1.493 40.498 39.000 0.009 0.000 1.325 102 F HN 0.530 nan 8.300 nan 0.000 0.453 103 E N 0.706 121.012 120.200 0.176 0.000 2.191 103 E HA 0.398 4.750 4.350 0.003 0.000 0.278 103 E C -1.443 175.305 176.600 0.246 0.000 0.972 103 E CA -0.820 55.629 56.400 0.081 0.000 0.804 103 E CB 1.968 31.716 29.700 0.080 0.000 1.110 103 E HN 0.565 nan 8.360 nan 0.000 0.394 104 E N 1.712 122.020 120.200 0.180 0.000 2.191 104 E HA 0.173 4.525 4.350 0.003 0.000 0.263 104 E C -1.098 175.656 176.600 0.256 0.000 0.881 104 E CA -0.586 56.007 56.400 0.322 0.000 0.757 104 E CB 1.065 31.060 29.700 0.493 0.000 1.147 104 E HN 0.427 nan 8.360 nan 0.000 0.414 105 S N 3.221 119.034 115.700 0.189 0.000 2.632 105 S HA 0.602 5.074 4.470 0.003 0.000 0.267 105 S C -0.504 174.200 174.600 0.173 0.000 1.276 105 S CA -0.462 57.790 58.200 0.086 0.000 0.998 105 S CB 0.396 63.608 63.200 0.019 0.000 0.953 105 S HN 0.546 nan 8.310 nan 0.000 0.547 106 Y N -2.010 118.349 120.300 0.098 0.000 2.571 106 Y HA 0.617 5.169 4.550 0.003 0.000 0.341 106 Y C -0.430 175.515 175.900 0.075 0.000 1.076 106 Y CA -1.234 56.922 58.100 0.093 0.000 1.029 106 Y CB 0.595 39.121 38.460 0.110 0.000 1.308 106 Y HN 0.454 nan 8.280 nan 0.000 0.461 107 D N 0.501 121.071 120.400 0.283 0.000 2.394 107 D HA 0.114 4.755 4.640 0.003 0.000 0.226 107 D C -0.308 176.199 176.300 0.346 0.000 0.990 107 D CA 0.991 55.117 54.000 0.210 0.000 0.902 107 D CB 0.545 41.423 40.800 0.130 0.000 1.038 107 D HN 0.345 nan 8.370 nan 0.000 0.499 108 K N 0.728 121.343 120.400 0.359 0.000 2.427 108 K HA 0.452 4.774 4.320 0.003 0.000 0.252 108 K C -1.087 175.578 176.600 0.109 0.000 0.931 108 K CA -0.858 55.594 56.287 0.275 0.000 0.793 108 K CB 2.959 35.593 32.500 0.224 0.000 1.211 108 K HN -0.069 nan 8.250 nan 0.000 0.426 109 L N 3.174 124.346 121.223 -0.085 0.000 2.362 109 L HA 0.587 4.929 4.340 0.003 0.000 0.275 109 L C -1.267 175.590 176.870 -0.022 0.000 0.998 109 L CA -0.471 54.187 54.840 -0.303 0.000 0.820 109 L CB 1.248 42.783 42.059 -0.874 0.000 1.270 109 L HN 0.588 nan 8.230 nan 0.000 0.415 110 I N 6.189 126.757 120.570 -0.004 0.000 2.410 110 I HA 0.349 4.521 4.170 0.003 0.000 0.286 110 I C -0.884 175.255 176.117 0.036 0.000 1.009 110 I CA -0.503 60.825 61.300 0.047 0.000 1.111 110 I CB 1.580 39.567 38.000 -0.023 0.000 1.262 110 I HN 0.427 nan 8.210 nan 0.000 0.443 111 L N 5.451 126.714 121.223 0.067 0.000 2.255 111 L HA 0.381 4.723 4.340 0.003 0.000 0.289 111 L C 0.466 177.378 176.870 0.071 0.000 1.046 111 L CA -0.037 54.859 54.840 0.094 0.000 0.816 111 L CB 1.312 43.431 42.059 0.100 0.000 1.197 111 L HN 0.559 nan 8.230 nan 0.000 0.427 112 S N 4.056 119.791 115.700 0.058 0.000 2.399 112 S HA 0.317 4.789 4.470 0.003 0.000 0.198 112 S C -1.427 173.198 174.600 0.043 0.000 1.294 112 S CA -0.854 57.360 58.200 0.023 0.000 1.237 112 S CB 0.435 63.609 63.200 -0.045 0.000 1.286 112 S HN 0.472 nan 8.310 nan 0.000 0.404 113 P HA 0.211 nan 4.420 nan 0.000 0.236 113 P C 1.151 178.495 177.300 0.074 0.000 1.177 113 P CA 0.868 64.035 63.100 0.112 0.000 0.773 113 P CB -0.264 31.600 31.700 0.274 0.000 0.878 114 G N 0.718 109.557 108.800 0.065 0.000 2.575 114 G HA2 -0.019 3.943 3.960 0.003 0.000 0.267 114 G HA3 -0.019 3.943 3.960 0.003 0.000 0.267 114 G C -0.285 174.633 174.900 0.031 0.000 1.264 114 G CA -0.092 45.041 45.100 0.055 0.000 0.935 114 G HN 0.626 nan 8.290 nan 0.000 0.568 115 A N -1.336 121.492 122.820 0.013 0.000 2.423 115 A HA 0.898 5.220 4.320 0.003 0.000 0.304 115 A C 0.007 177.516 177.584 -0.125 0.000 1.104 115 A CA 0.743 52.740 52.037 -0.067 0.000 0.757 115 A CB 1.843 20.837 19.000 -0.010 0.000 1.313 115 A HN 1.726 nan 8.150 nan 0.000 0.423 116 S N -0.109 115.386 115.700 -0.342 0.000 2.578 116 S HA 0.699 5.170 4.470 0.003 0.000 0.301 116 S C 0.284 174.676 174.600 -0.347 0.000 1.091 116 S CA -0.065 57.927 58.200 -0.346 0.000 1.032 116 S CB 1.617 64.567 63.200 -0.417 0.000 1.064 116 S HN 1.399 nan 8.310 nan 0.000 0.508 117 A N 2.916 125.666 122.820 -0.116 0.000 2.425 117 A HA 0.388 4.710 4.320 0.003 0.000 0.249 117 A C 0.291 177.931 177.584 0.094 0.000 1.084 117 A CA -0.421 51.605 52.037 -0.019 0.000 0.781 117 A CB -0.100 18.903 19.000 0.004 0.000 1.019 117 A HN 0.760 nan 8.150 nan 0.000 0.490 118 N N 0.498 119.282 118.700 0.141 0.000 2.467 118 N HA 0.386 5.128 4.740 0.003 0.000 0.262 118 N C -0.147 175.415 175.510 0.088 0.000 1.234 118 N CA 0.123 53.281 53.050 0.180 0.000 0.952 118 N CB 1.304 39.870 38.487 0.132 0.000 1.158 118 N HN 0.632 nan 8.380 nan 0.000 0.463 119 S N 0.121 115.853 115.700 0.052 0.000 2.542 119 S HA 0.428 4.900 4.470 0.003 0.000 0.293 119 S C 0.981 175.582 174.600 0.001 0.000 1.089 119 S CA -0.739 57.475 58.200 0.024 0.000 0.961 119 S CB 0.671 63.874 63.200 0.005 0.000 1.062 119 S HN 0.451 nan 8.310 nan 0.000 0.483 120 L N 3.085 124.325 121.223 0.028 0.000 2.395 120 L HA 0.228 4.570 4.340 0.003 0.000 0.218 120 L C 1.943 178.706 176.870 -0.179 0.000 1.130 120 L CA 0.783 55.625 54.840 0.003 0.000 0.826 120 L CB -0.718 41.472 42.059 0.218 0.000 0.941 120 L HN 1.105 nan 8.230 nan 0.000 0.451 121 G N -0.473 108.255 108.800 -0.121 0.000 2.157 121 G HA2 -0.293 3.669 3.960 0.003 0.000 0.248 121 G HA3 -0.293 3.669 3.960 0.003 0.000 0.248 121 G C 0.171 174.930 174.900 -0.235 0.000 0.979 121 G CA -0.378 44.605 45.100 -0.194 0.000 0.650 121 G HN 0.174 nan 8.290 nan 0.000 0.529 122 F N 1.342 121.249 119.950 -0.071 0.000 2.450 122 F HA 0.413 4.941 4.527 0.003 0.000 0.339 122 F C 1.368 177.120 175.800 -0.080 0.000 1.146 122 F CA 0.177 58.132 58.000 -0.075 0.000 1.267 122 F CB 0.617 39.566 39.000 -0.086 0.000 1.178 122 F HN 0.307 nan 8.300 nan 0.000 0.585 123 E N 0.545 120.822 120.200 0.128 0.000 1.964 123 E HA 0.274 4.625 4.350 0.003 0.000 0.264 123 E C -0.716 175.902 176.600 0.030 0.000 1.120 123 E CA -0.366 56.059 56.400 0.041 0.000 1.061 123 E CB 0.637 30.350 29.700 0.022 0.000 1.190 123 E HN 0.337 nan 8.360 nan 0.000 0.459 124 S N 2.230 117.929 115.700 -0.003 0.000 2.647 124 S HA 0.133 4.605 4.470 0.003 0.000 0.300 124 S C 0.062 174.585 174.600 -0.129 0.000 1.129 124 S CA -0.813 57.357 58.200 -0.050 0.000 1.029 124 S CB 1.263 64.425 63.200 -0.064 0.000 1.007 124 S HN 0.408 nan 8.310 nan 0.000 0.484 125 D N 3.409 123.755 120.400 -0.090 0.000 2.363 125 D HA 0.022 4.664 4.640 0.003 0.000 0.220 125 D C 1.496 177.655 176.300 -0.235 0.000 0.994 125 D CA 0.801 54.728 54.000 -0.121 0.000 0.890 125 D CB 0.112 40.930 40.800 0.030 0.000 0.906 125 D HN 0.793 nan 8.370 nan 0.000 0.530 126 I N -2.269 118.185 120.570 -0.194 0.000 3.956 126 I HA 0.149 4.320 4.170 0.003 0.000 0.333 126 I C -0.123 175.801 176.117 -0.323 0.000 1.302 126 I CA -0.011 61.137 61.300 -0.252 0.000 1.122 126 I CB 0.400 38.463 38.000 0.106 0.000 1.013 126 I HN -0.367 nan 8.210 nan 0.000 0.405 127 T N 1.839 116.120 114.554 -0.455 0.000 2.829 127 T HA 0.602 4.954 4.350 0.003 0.000 0.282 127 T C -0.853 173.452 174.700 -0.658 0.000 0.990 127 T CA 0.108 62.006 62.100 -0.337 0.000 1.028 127 T CB 1.241 69.992 68.868 -0.196 0.000 0.951 127 T HN 0.074 nan 8.240 nan 0.000 0.460 128 F N 1.027 120.890 119.950 -0.145 0.000 2.599 128 F HA 0.587 5.116 4.527 0.003 0.000 0.311 128 F C 0.686 176.445 175.800 -0.069 0.000 1.076 128 F CA -0.984 56.947 58.000 -0.115 0.000 0.937 128 F CB 2.085 41.001 39.000 -0.139 0.000 1.282 128 F HN 0.551 nan 8.300 nan 0.000 0.460 129 T N -0.227 114.397 114.554 0.118 0.000 2.942 129 T HA 0.779 5.131 4.350 0.003 0.000 0.289 129 T C -1.509 173.228 174.700 0.063 0.000 1.044 129 T CA -0.815 61.324 62.100 0.064 0.000 1.023 129 T CB 2.017 70.905 68.868 0.032 0.000 1.123 129 T HN 0.532 nan 8.240 nan 0.000 0.512 130 L N 1.003 122.241 121.223 0.024 0.000 2.372 130 L HA 0.773 5.115 4.340 0.003 0.000 0.273 130 L C 0.357 177.226 176.870 -0.001 0.000 0.989 130 L CA -0.395 54.447 54.840 0.004 0.000 0.841 130 L CB 1.615 43.670 42.059 -0.007 0.000 1.225 130 L HN 0.794 nan 8.230 nan 0.000 0.414 131 R N 2.263 122.753 120.500 -0.017 0.000 2.650 131 R HA 0.367 4.709 4.340 0.003 0.000 0.212 131 R C -0.331 175.945 176.300 -0.041 0.000 0.904 131 R CA 0.633 56.738 56.100 0.009 0.000 1.021 131 R CB 0.366 30.672 30.300 0.010 0.000 1.519 131 R HN 0.798 nan 8.270 nan 0.000 0.639 132 N N -1.593 116.958 118.700 -0.249 0.000 3.229 132 N HA 0.084 4.826 4.740 0.003 0.000 0.315 132 N C 0.087 175.197 175.510 -0.666 0.000 1.520 132 N CA -0.689 51.870 53.050 -0.819 0.000 0.769 132 N CB -0.075 37.867 38.487 -0.908 0.000 1.766 132 N HN -0.080 nan 8.380 nan 0.000 0.618 133 L N 0.215 120.903 121.223 -0.892 0.000 2.156 133 L HA 0.193 4.535 4.340 0.003 0.000 0.208 133 L C 1.788 178.531 176.870 -0.212 0.000 1.095 133 L CA 1.666 56.279 54.840 -0.378 0.000 0.770 133 L CB -0.814 41.099 42.059 -0.244 0.000 0.914 133 L HN 0.656 nan 8.230 nan 0.000 0.439 134 E N -0.428 119.641 120.200 -0.218 0.000 2.085 134 E HA -0.229 4.123 4.350 0.003 0.000 0.194 134 E C 1.641 178.210 176.600 -0.051 0.000 0.994 134 E CA 1.440 57.787 56.400 -0.088 0.000 0.801 134 E CB -0.135 29.532 29.700 -0.055 0.000 0.743 134 E HN 0.565 nan 8.360 nan 0.000 0.453 135 D N 0.122 120.475 120.400 -0.077 0.000 2.117 135 D HA -0.111 4.530 4.640 0.003 0.000 0.197 135 D C 2.000 178.278 176.300 -0.036 0.000 0.987 135 D CA 1.290 55.282 54.000 -0.014 0.000 0.829 135 D CB -0.495 40.291 40.800 -0.023 0.000 0.961 135 D HN 0.106 nan 8.370 nan 0.000 0.460 136 T N 1.356 115.864 114.554 -0.076 0.000 2.708 136 T HA -0.130 4.222 4.350 0.003 0.000 0.266 136 T C 1.324 175.991 174.700 -0.056 0.000 1.037 136 T CA 1.298 63.358 62.100 -0.066 0.000 1.146 136 T CB -0.249 68.584 68.868 -0.059 0.000 0.865 136 T HN 0.066 nan 8.240 nan 0.000 0.435 137 D N 1.351 121.727 120.400 -0.040 0.000 2.117 137 D HA -0.004 4.638 4.640 0.003 0.000 0.197 137 D C 2.364 178.657 176.300 -0.013 0.000 0.987 137 D CA 1.221 55.211 54.000 -0.016 0.000 0.829 137 D CB -0.523 40.277 40.800 0.000 0.000 0.961 137 D HN 0.403 nan 8.370 nan 0.000 0.460 138 A N 0.637 123.457 122.820 -0.000 0.000 1.902 138 A HA -0.138 4.184 4.320 0.003 0.000 0.217 138 A C 2.378 179.869 177.584 -0.154 0.000 1.181 138 A CA 0.917 52.974 52.037 0.034 0.000 0.623 138 A CB -0.704 18.398 19.000 0.169 0.000 0.818 138 A HN 0.191 nan 8.150 nan 0.000 0.443 139 I N -0.404 119.978 120.570 -0.314 0.000 2.179 139 I HA -0.239 3.933 4.170 0.003 0.000 0.242 139 I C 2.312 178.297 176.117 -0.219 0.000 1.088 139 I CA 1.853 62.838 61.300 -0.525 0.000 1.357 139 I CB -0.358 37.418 38.000 -0.372 0.000 1.051 139 I HN 0.398 nan 8.210 nan 0.000 0.409 140 D N 0.532 120.866 120.400 -0.110 0.000 2.097 140 D HA -0.235 4.407 4.640 0.003 0.000 0.195 140 D C 2.220 178.509 176.300 -0.019 0.000 0.989 140 D CA 1.608 55.580 54.000 -0.046 0.000 0.827 140 D CB 0.025 40.811 40.800 -0.024 0.000 0.966 140 D HN 0.292 nan 8.370 nan 0.000 0.456 141 Q N -1.185 118.613 119.800 -0.004 0.000 2.124 141 Q HA -0.116 4.226 4.340 0.003 0.000 0.202 141 Q C 1.967 177.993 176.000 0.044 0.000 0.977 141 Q CA 1.066 56.883 55.803 0.025 0.000 0.850 141 Q CB -0.246 28.521 28.738 0.049 0.000 0.901 141 Q HN 0.395 nan 8.270 nan 0.000 0.429 142 F N 0.750 120.639 119.950 -0.101 0.000 2.186 142 F HA -0.157 4.372 4.527 0.003 0.000 0.299 142 F C 1.768 177.538 175.800 -0.050 0.000 1.090 142 F CA 1.054 59.017 58.000 -0.062 0.000 1.307 142 F CB 0.043 38.948 39.000 -0.160 0.000 1.019 142 F HN -0.027 nan 8.300 nan 0.000 0.489 143 I N 0.311 120.924 120.570 0.072 0.000 2.179 143 I HA -0.333 3.839 4.170 0.003 0.000 0.242 143 I C 2.281 178.363 176.117 -0.057 0.000 1.088 143 I CA 1.575 62.888 61.300 0.021 0.000 1.357 143 I CB -0.467 37.550 38.000 0.028 0.000 1.051 143 I HN 0.086 nan 8.210 nan 0.000 0.409 144 K N 0.741 121.111 120.400 -0.050 0.000 2.057 144 K HA -0.075 4.247 4.320 0.003 0.000 0.206 144 K C 2.235 178.784 176.600 -0.084 0.000 1.050 144 K CA 1.412 57.669 56.287 -0.051 0.000 0.935 144 K CB -0.245 32.238 32.500 -0.028 0.000 0.715 144 K HN 0.285 nan 8.250 nan 0.000 0.439 145 A N 1.604 124.351 122.820 -0.122 0.000 2.015 145 A HA -0.096 4.225 4.320 0.003 0.000 0.219 145 A C 1.447 178.909 177.584 -0.203 0.000 1.163 145 A CA 1.254 53.205 52.037 -0.143 0.000 0.646 145 A CB -0.130 18.788 19.000 -0.136 0.000 0.806 145 A HN 0.254 nan 8.150 nan 0.000 0.448 146 N N -0.692 117.821 118.700 -0.311 0.000 2.187 146 N HA 0.074 4.816 4.740 0.003 0.000 0.212 146 N C -0.626 174.795 175.510 -0.149 0.000 1.152 146 N CA 0.107 52.978 53.050 -0.298 0.000 0.872 146 N CB 0.412 38.542 38.487 -0.595 0.000 1.025 146 N HN 0.501 nan 8.380 nan 0.000 0.514 147 Q N 0.452 120.191 119.800 -0.102 0.000 2.435 147 Q HA -0.135 4.206 4.340 0.003 0.000 0.312 147 Q C -0.625 175.372 176.000 -0.006 0.000 1.333 147 Q CA 0.128 55.907 55.803 -0.040 0.000 0.883 147 Q CB -1.432 27.289 28.738 -0.027 0.000 1.170 147 Q HN 0.098 nan 8.270 nan 0.000 0.443 148 V N 0.636 120.551 119.914 0.003 0.000 2.617 148 V HA -0.114 4.008 4.120 0.003 0.000 0.304 148 V C 1.110 177.260 176.094 0.094 0.000 1.040 148 V CA 1.657 64.004 62.300 0.078 0.000 1.149 148 V CB 1.142 33.048 31.823 0.138 0.000 0.914 148 V HN 0.483 nan 8.190 nan 0.000 0.487 149 D N 3.492 123.970 120.400 0.130 0.000 3.084 149 D HA 0.137 4.779 4.640 0.003 0.000 0.294 149 D C 0.702 177.135 176.300 0.221 0.000 1.165 149 D CA 0.148 54.246 54.000 0.162 0.000 1.008 149 D CB 0.427 41.323 40.800 0.161 0.000 1.266 149 D HN 0.474 nan 8.370 nan 0.000 0.449 150 K N 0.815 121.350 120.400 0.225 0.000 2.248 150 K HA 0.467 4.788 4.320 0.003 0.000 0.281 150 K C -1.205 175.642 176.600 0.412 0.000 1.054 150 K CA -0.476 55.986 56.287 0.291 0.000 0.903 150 K CB 2.135 34.730 32.500 0.158 0.000 1.077 150 K HN -0.030 nan 8.250 nan 0.000 0.474 151 V N 4.588 124.746 119.914 0.407 0.000 2.540 151 V HA 0.298 4.420 4.120 0.003 0.000 0.302 151 V C -0.754 175.455 176.094 0.191 0.000 1.035 151 V CA -1.109 61.374 62.300 0.305 0.000 0.873 151 V CB 1.665 33.601 31.823 0.190 0.000 0.992 151 V HN 0.555 nan 8.190 nan 0.000 0.428 152 L N 5.958 127.102 121.223 -0.132 0.000 2.275 152 L HA 0.639 4.981 4.340 0.003 0.000 0.288 152 L C -0.431 176.371 176.870 -0.114 0.000 1.046 152 L CA 0.223 54.825 54.840 -0.397 0.000 0.805 152 L CB 1.477 43.031 42.059 -0.842 0.000 1.193 152 L HN 0.470 nan 8.230 nan 0.000 0.426 153 V N 6.277 126.172 119.914 -0.031 0.000 2.347 153 V HA 0.425 4.546 4.120 0.003 0.000 0.280 153 V C -0.225 175.877 176.094 0.012 0.000 1.021 153 V CA -0.668 61.637 62.300 0.008 0.000 0.847 153 V CB 1.546 33.395 31.823 0.042 0.000 0.990 153 V HN 0.532 nan 8.190 nan 0.000 0.444 154 V N 4.353 124.276 119.914 0.015 0.000 2.394 154 V HA 0.946 5.068 4.120 0.003 0.000 0.282 154 V C 0.611 176.739 176.094 0.057 0.000 1.031 154 V CA 0.364 62.694 62.300 0.049 0.000 0.881 154 V CB 0.818 32.671 31.823 0.050 0.000 0.982 154 V HN 1.287 nan 8.190 nan 0.000 0.451 155 G N 3.793 112.662 108.800 0.115 0.000 2.617 155 G HA2 0.398 4.360 3.960 0.003 0.000 0.686 155 G HA3 0.398 4.360 3.960 0.003 0.000 0.686 155 G C -0.272 174.536 174.900 -0.154 0.000 1.214 155 G CA -0.104 45.045 45.100 0.082 0.000 0.796 155 G HN 1.631 nan 8.290 nan 0.000 0.654 156 A N 0.420 122.956 122.820 -0.473 0.000 2.610 156 A HA 0.800 5.122 4.320 0.003 0.000 0.290 156 A C 1.105 178.430 177.584 -0.433 0.000 1.001 156 A CA 1.190 52.935 52.037 -0.486 0.000 1.004 156 A CB -0.052 18.599 19.000 -0.580 0.000 1.220 156 A HN 2.247 nan 8.150 nan 0.000 0.507 157 G N -1.257 107.338 108.800 -0.342 0.000 2.557 157 G HA2 0.355 4.316 3.960 0.003 0.000 0.292 157 G HA3 0.355 4.316 3.960 0.003 0.000 0.292 157 G C 0.719 175.467 174.900 -0.253 0.000 1.237 157 G CA 0.042 44.971 45.100 -0.286 0.000 0.978 157 G HN 0.666 nan 8.290 nan 0.000 0.498 158 Y N -0.791 119.427 120.300 -0.138 0.000 2.207 158 Y HA -0.161 4.391 4.550 0.004 0.000 0.287 158 Y C 2.468 178.322 175.900 -0.077 0.000 1.156 158 Y CA 1.889 59.925 58.100 -0.106 0.000 1.182 158 Y CB -1.219 37.212 38.460 -0.047 0.000 0.979 158 Y HN 0.203 nan 8.280 nan 0.000 0.521 159 V N -1.218 118.435 119.914 -0.435 0.000 2.255 159 V HA -0.254 3.867 4.120 0.003 0.000 0.247 159 V C 2.281 178.300 176.094 -0.126 0.000 1.051 159 V CA 2.171 64.343 62.300 -0.215 0.000 1.018 159 V CB -1.530 30.110 31.823 -0.306 0.000 0.641 159 V HN 0.473 nan 8.190 nan 0.000 0.445 160 S N 0.761 116.364 115.700 -0.162 0.000 2.370 160 S HA -0.039 4.433 4.470 0.003 0.000 0.226 160 S C 1.889 176.440 174.600 -0.081 0.000 1.033 160 S CA 2.102 60.236 58.200 -0.109 0.000 1.011 160 S CB -0.586 62.538 63.200 -0.126 0.000 0.852 160 S HN 0.594 nan 8.310 nan 0.000 0.457 161 L N 1.146 122.295 121.223 -0.123 0.000 2.056 161 L HA -0.114 4.228 4.340 0.003 0.000 0.207 161 L C 2.534 179.464 176.870 0.099 0.000 1.078 161 L CA 1.244 56.025 54.840 -0.099 0.000 0.749 161 L CB -0.562 41.292 42.059 -0.342 0.000 0.901 161 L HN 0.331 nan 8.230 nan 0.000 0.433 162 E N -0.343 119.877 120.200 0.034 0.000 2.106 162 E HA -0.174 4.178 4.350 0.003 0.000 0.192 162 E C 2.313 178.839 176.600 -0.123 0.000 0.984 162 E CA 1.148 57.520 56.400 -0.046 0.000 0.806 162 E CB -0.070 29.576 29.700 -0.090 0.000 0.750 162 E HN 0.267 nan 8.360 nan 0.000 0.458 163 V N 1.831 121.698 119.914 -0.080 0.000 2.343 163 V HA -0.250 3.872 4.120 0.003 0.000 0.247 163 V C 2.373 178.462 176.094 -0.008 0.000 1.051 163 V CA 1.471 63.731 62.300 -0.067 0.000 1.036 163 V CB -0.399 31.398 31.823 -0.043 0.000 0.654 163 V HN 0.273 nan 8.190 nan 0.000 0.451 164 L N 0.035 121.287 121.223 0.049 0.000 2.012 164 L HA -0.241 4.101 4.340 0.003 0.000 0.210 164 L C 2.601 179.547 176.870 0.127 0.000 1.073 164 L CA 2.397 57.316 54.840 0.133 0.000 0.748 164 L CB -0.347 41.839 42.059 0.212 0.000 0.891 164 L HN 0.450 nan 8.230 nan 0.000 0.431 165 E N -0.315 119.879 120.200 -0.011 0.000 2.085 165 E HA -0.266 4.085 4.350 0.003 0.000 0.194 165 E C 1.879 178.435 176.600 -0.074 0.000 0.994 165 E CA 1.563 57.766 56.400 -0.327 0.000 0.801 165 E CB -0.067 29.161 29.700 -0.786 0.000 0.743 165 E HN 0.578 nan 8.360 nan 0.000 0.453 166 N N 0.299 118.951 118.700 -0.078 0.000 2.188 166 N HA -0.130 4.612 4.740 0.003 0.000 0.184 166 N C 2.064 177.593 175.510 0.031 0.000 1.018 166 N CA 0.897 53.925 53.050 -0.037 0.000 0.858 166 N CB -0.088 38.322 38.487 -0.127 0.000 0.989 166 N HN 0.250 nan 8.380 nan 0.000 0.426 167 L N -0.198 121.058 121.223 0.055 0.000 2.056 167 L HA -0.186 4.156 4.340 0.003 0.000 0.207 167 L C 2.420 179.350 176.870 0.100 0.000 1.078 167 L CA 1.070 55.952 54.840 0.069 0.000 0.749 167 L CB -0.570 41.543 42.059 0.089 0.000 0.901 167 L HN 0.161 nan 8.230 nan 0.000 0.433 168 Y N 1.043 121.375 120.300 0.052 0.000 2.145 168 Y HA -0.248 4.303 4.550 0.003 0.000 0.286 168 Y C 2.589 178.520 175.900 0.052 0.000 1.145 168 Y CA 1.596 59.740 58.100 0.075 0.000 1.148 168 Y CB 0.031 38.629 38.460 0.230 0.000 0.981 168 Y HN 0.108 nan 8.280 nan 0.000 0.507 169 E N 0.412 120.712 120.200 0.166 0.000 2.204 169 E HA -0.216 4.136 4.350 0.003 0.000 0.195 169 E C 2.164 178.737 176.600 -0.045 0.000 0.990 169 E CA 1.079 57.510 56.400 0.051 0.000 0.821 169 E CB -0.397 29.379 29.700 0.126 0.000 0.750 169 E HN 0.516 nan 8.360 nan 0.000 0.477 170 R N -0.149 120.331 120.500 -0.033 0.000 2.235 170 R HA -0.075 4.266 4.340 0.003 0.000 0.213 170 R C 0.957 177.202 176.300 -0.092 0.000 1.059 170 R CA 1.087 57.162 56.100 -0.041 0.000 0.997 170 R CB 0.080 30.369 30.300 -0.017 0.000 0.884 170 R HN 0.255 nan 8.270 nan 0.000 0.462 171 G N -0.496 108.197 108.800 -0.178 0.000 2.148 171 G HA2 -0.178 3.784 3.960 0.003 0.000 0.203 171 G HA3 -0.178 3.784 3.960 0.003 0.000 0.203 171 G C -0.414 174.300 174.900 -0.310 0.000 0.993 171 G CA -0.159 44.791 45.100 -0.250 0.000 0.661 171 G HN 0.092 nan 8.290 nan 0.000 0.518 172 L N 0.068 121.147 121.223 -0.240 0.000 2.469 172 L HA 0.695 5.037 4.340 0.003 0.000 0.253 172 L C 0.535 177.192 176.870 -0.355 0.000 1.143 172 L CA -0.856 53.865 54.840 -0.197 0.000 0.804 172 L CB 0.617 42.669 42.059 -0.011 0.000 1.214 172 L HN 0.239 nan 8.230 nan 0.000 0.476 173 H N 0.774 119.921 119.070 0.130 0.000 2.697 173 H HA 0.345 4.903 4.556 0.003 0.000 0.270 173 H C -2.282 173.178 175.328 0.220 0.000 1.188 173 H CA -1.453 54.699 56.048 0.174 0.000 1.322 173 H CB 0.527 30.366 29.762 0.129 0.000 1.405 173 H HN 0.359 nan 8.280 nan 0.000 0.502 174 P HA 0.231 nan 4.420 nan 0.000 0.282 174 P C -0.438 177.036 177.300 0.290 0.000 1.259 174 P CA -0.595 62.674 63.100 0.282 0.000 0.826 174 P CB 2.077 33.919 31.700 0.237 0.000 1.064 175 T N 1.724 116.437 114.554 0.266 0.000 2.861 175 T HA 0.445 4.797 4.350 0.003 0.000 0.287 175 T C -0.680 174.110 174.700 0.149 0.000 1.003 175 T CA -0.341 61.897 62.100 0.230 0.000 0.977 175 T CB 0.895 69.940 68.868 0.296 0.000 0.996 175 T HN 0.257 nan 8.240 nan 0.000 0.448 176 L N 5.553 126.872 121.223 0.160 0.000 2.307 176 L HA 0.817 5.158 4.340 0.003 0.000 0.284 176 L C -0.851 176.092 176.870 0.121 0.000 1.023 176 L CA -0.524 54.391 54.840 0.124 0.000 0.810 176 L CB 0.574 42.707 42.059 0.124 0.000 1.231 176 L HN 0.712 nan 8.230 nan 0.000 0.423 177 I N 1.018 121.644 120.570 0.093 0.000 2.828 177 I HA 0.685 4.857 4.170 0.003 0.000 0.302 177 I C -1.422 174.796 176.117 0.168 0.000 1.101 177 I CA -0.735 60.631 61.300 0.110 0.000 1.031 177 I CB 2.172 40.217 38.000 0.076 0.000 1.231 177 I HN 0.746 nan 8.210 nan 0.000 0.427 178 H N 2.641 121.734 119.070 0.038 0.000 2.974 178 H HA 0.432 4.990 4.556 0.003 0.000 0.366 178 H C 0.228 175.575 175.328 0.032 0.000 1.155 178 H CA -0.921 55.138 56.048 0.019 0.000 1.186 178 H CB 2.109 31.862 29.762 -0.014 0.000 1.799 178 H HN 0.737 nan 8.280 nan 0.000 0.541 179 R N 1.818 121.983 120.500 -0.557 0.000 2.241 179 R HA 0.017 4.359 4.340 0.003 0.000 0.224 179 R C -0.107 176.023 176.300 -0.283 0.000 1.101 179 R CA 1.294 57.187 56.100 -0.345 0.000 0.995 179 R CB -0.019 30.102 30.300 -0.299 0.000 0.870 179 R HN 0.436 nan 8.270 nan 0.000 0.463 180 S N -0.030 115.449 115.700 -0.367 0.000 2.840 180 S HA 0.179 4.651 4.470 0.003 0.000 0.307 180 S C -0.598 174.038 174.600 0.061 0.000 1.180 180 S CA -0.428 57.715 58.200 -0.095 0.000 0.846 180 S CB 1.556 64.719 63.200 -0.063 0.000 1.233 180 S HN 0.204 nan 8.310 nan 0.000 0.548 181 D N -0.741 119.704 120.400 0.074 0.000 2.340 181 D HA 0.125 4.766 4.640 0.003 0.000 0.217 181 D C -0.088 176.262 176.300 0.084 0.000 1.081 181 D CA -0.144 53.909 54.000 0.089 0.000 0.842 181 D CB -0.349 40.486 40.800 0.058 0.000 0.934 181 D HN 0.500 nan 8.370 nan 0.000 0.511 182 K N 1.716 122.190 120.400 0.124 0.000 2.278 182 K HA 0.220 4.542 4.320 0.003 0.000 0.237 182 K C 0.507 177.121 176.600 0.023 0.000 1.229 182 K CA -0.287 56.046 56.287 0.078 0.000 1.155 182 K CB 0.030 32.582 32.500 0.086 0.000 1.590 182 K HN 0.423 nan 8.250 nan 0.000 0.290 183 I N -2.042 118.481 120.570 -0.078 0.000 2.886 183 I HA 0.185 4.357 4.170 0.003 0.000 0.299 183 I C 0.361 176.340 176.117 -0.230 0.000 1.044 183 I CA -0.740 60.410 61.300 -0.250 0.000 1.310 183 I CB 0.513 38.339 38.000 -0.291 0.000 1.441 183 I HN 0.382 nan 8.210 nan 0.000 0.578 184 N N 2.154 120.680 118.700 -0.289 0.000 2.678 184 N HA -0.249 4.493 4.740 0.003 0.000 0.268 184 N C 0.819 176.256 175.510 -0.122 0.000 1.010 184 N CA 1.268 54.181 53.050 -0.227 0.000 0.784 184 N CB -0.422 37.857 38.487 -0.348 0.000 0.905 184 N HN 0.865 nan 8.380 nan 0.000 0.552 185 K N -0.528 119.821 120.400 -0.085 0.000 2.360 185 K HA -0.136 4.186 4.320 0.003 0.000 0.201 185 K C 1.555 178.148 176.600 -0.011 0.000 1.046 185 K CA 1.351 57.616 56.287 -0.036 0.000 0.940 185 K CB -0.087 32.402 32.500 -0.018 0.000 0.748 185 K HN 0.506 nan 8.250 nan 0.000 0.465 186 L N -0.011 121.215 121.223 0.004 0.000 2.376 186 L HA 0.079 4.420 4.340 0.003 0.000 0.219 186 L C 1.114 177.993 176.870 0.016 0.000 1.133 186 L CA -0.077 54.773 54.840 0.018 0.000 0.816 186 L CB -0.161 41.922 42.059 0.041 0.000 0.933 186 L HN 0.366 nan 8.230 nan 0.000 0.449 187 M N -0.263 119.346 119.600 0.016 0.000 2.478 187 M HA 0.282 4.764 4.480 0.003 0.000 0.327 187 M C -0.638 175.681 176.300 0.032 0.000 1.187 187 M CA -0.603 54.722 55.300 0.042 0.000 1.022 187 M CB 0.807 33.458 32.600 0.085 0.000 1.629 187 M HN -0.194 nan 8.290 nan 0.000 0.461 188 D N 3.098 123.528 120.400 0.051 0.000 2.533 188 D HA 0.169 4.811 4.640 0.003 0.000 0.236 188 D C 0.826 177.160 176.300 0.057 0.000 1.137 188 D CA 0.815 54.851 54.000 0.061 0.000 0.867 188 D CB 0.795 41.658 40.800 0.106 0.000 1.170 188 D HN 0.773 nan 8.370 nan 0.000 0.474 189 A N 3.472 126.319 122.820 0.045 0.000 1.986 189 A HA -0.221 4.101 4.320 0.003 0.000 0.220 189 A C 1.490 179.103 177.584 0.048 0.000 1.171 189 A CA 1.739 53.796 52.037 0.034 0.000 0.640 189 A CB -0.257 18.762 19.000 0.032 0.000 0.811 189 A HN 0.669 nan 8.150 nan 0.000 0.451 190 D N -1.509 118.936 120.400 0.074 0.000 2.328 190 D HA 0.072 4.714 4.640 0.003 0.000 0.226 190 D C 1.077 177.445 176.300 0.114 0.000 1.066 190 D CA 0.240 54.291 54.000 0.085 0.000 0.861 190 D CB -0.228 40.628 40.800 0.094 0.000 0.912 190 D HN 0.506 nan 8.370 nan 0.000 0.521 191 M N -0.414 119.258 119.600 0.120 0.000 2.346 191 M HA 0.188 4.670 4.480 0.003 0.000 0.280 191 M C 0.701 177.117 176.300 0.194 0.000 1.075 191 M CA -0.219 55.178 55.300 0.163 0.000 0.989 191 M CB 0.454 33.129 32.600 0.124 0.000 1.447 191 M HN -0.164 nan 8.290 nan 0.000 0.511 192 N N 0.396 119.168 118.700 0.121 0.000 2.280 192 N HA -0.031 4.711 4.740 0.003 0.000 0.192 192 N C 1.470 176.998 175.510 0.030 0.000 1.109 192 N CA 0.408 53.505 53.050 0.078 0.000 0.855 192 N CB 0.251 38.688 38.487 -0.084 0.000 0.974 192 N HN 0.286 nan 8.380 nan 0.000 0.482 193 Q N 1.804 121.624 119.800 0.034 0.000 2.217 193 Q HA -0.070 4.272 4.340 0.003 0.000 0.209 193 Q C -1.104 174.872 176.000 -0.039 0.000 0.988 193 Q CA 1.811 57.609 55.803 -0.009 0.000 0.878 193 Q CB -0.985 27.759 28.738 0.009 0.000 0.909 193 Q HN 0.224 nan 8.270 nan 0.000 0.424 194 P HA -0.107 nan 4.420 nan 0.000 0.221 194 P C 0.762 178.049 177.300 -0.021 0.000 1.145 194 P CA 1.090 64.036 63.100 -0.256 0.000 0.795 194 P CB -0.053 31.163 31.700 -0.807 0.000 0.775 195 I N -1.270 119.331 120.570 0.052 0.000 2.179 195 I HA -0.233 3.939 4.170 0.003 0.000 0.242 195 I C 2.177 178.288 176.117 -0.010 0.000 1.088 195 I CA 1.437 62.731 61.300 -0.011 0.000 1.357 195 I CB -0.603 37.117 38.000 -0.466 0.000 1.051 195 I HN -0.094 nan 8.210 nan 0.000 0.409 196 L N 0.042 121.172 121.223 -0.155 0.000 2.093 196 L HA -0.205 4.137 4.340 0.003 0.000 0.208 196 L C 2.069 178.930 176.870 -0.016 0.000 1.085 196 L CA 1.062 55.769 54.840 -0.221 0.000 0.755 196 L CB -0.776 41.127 42.059 -0.261 0.000 0.904 196 L HN 0.267 nan 8.230 nan 0.000 0.435 197 D N -0.071 120.332 120.400 0.005 0.000 2.117 197 D HA -0.154 4.488 4.640 0.003 0.000 0.198 197 D C 2.206 178.533 176.300 0.046 0.000 0.982 197 D CA 0.929 54.948 54.000 0.032 0.000 0.828 197 D CB -0.025 40.777 40.800 0.004 0.000 0.967 197 D HN 0.246 nan 8.370 nan 0.000 0.464 198 E N 0.379 120.628 120.200 0.082 0.000 2.106 198 E HA -0.073 4.278 4.350 0.003 0.000 0.192 198 E C 2.483 179.018 176.600 -0.108 0.000 0.984 198 E CA 0.203 56.618 56.400 0.025 0.000 0.806 198 E CB -0.172 29.645 29.700 0.195 0.000 0.750 198 E HN 0.357 nan 8.360 nan 0.000 0.458 199 L N 1.108 122.377 121.223 0.076 0.000 2.027 199 L HA -0.201 4.140 4.340 0.003 0.000 0.206 199 L C 2.123 179.021 176.870 0.047 0.000 1.074 199 L CA 1.204 56.090 54.840 0.076 0.000 0.745 199 L CB -0.377 41.800 42.059 0.197 0.000 0.898 199 L HN -0.014 nan 8.230 nan 0.000 0.433 200 D N 0.108 120.570 120.400 0.103 0.000 2.123 200 D HA -0.225 4.417 4.640 0.003 0.000 0.196 200 D C 2.076 178.387 176.300 0.018 0.000 0.992 200 D CA 1.215 55.270 54.000 0.090 0.000 0.833 200 D CB -0.121 40.745 40.800 0.110 0.000 0.954 200 D HN 0.211 nan 8.370 nan 0.000 0.455 201 K N 0.605 120.993 120.400 -0.020 0.000 2.152 201 K HA -0.100 4.222 4.320 0.003 0.000 0.206 201 K C 1.465 178.016 176.600 -0.081 0.000 1.048 201 K CA 1.021 57.282 56.287 -0.045 0.000 0.933 201 K CB 0.156 32.623 32.500 -0.055 0.000 0.721 201 K HN 0.006 nan 8.250 nan 0.000 0.447 202 R N 0.305 120.708 120.500 -0.161 0.000 2.393 202 R HA 0.107 4.449 4.340 0.003 0.000 0.244 202 R C -0.499 175.785 176.300 -0.026 0.000 0.920 202 R CA 0.120 56.120 56.100 -0.167 0.000 1.076 202 R CB 0.414 30.391 30.300 -0.538 0.000 1.119 202 R HN 0.246 nan 8.270 nan 0.000 0.524 203 E N 0.729 120.931 120.200 0.003 0.000 2.440 203 E HA -0.228 4.124 4.350 0.003 0.000 0.246 203 E C -0.709 175.948 176.600 0.094 0.000 1.165 203 E CA 0.484 56.916 56.400 0.054 0.000 0.726 203 E CB -1.284 28.454 29.700 0.063 0.000 1.271 203 E HN 0.440 nan 8.360 nan 0.000 0.397 204 I N 1.305 121.925 120.570 0.083 0.000 2.312 204 I HA 0.197 4.368 4.170 0.003 0.000 0.291 204 I C -1.933 174.290 176.117 0.177 0.000 1.031 204 I CA -2.060 59.328 61.300 0.147 0.000 1.293 204 I CB 0.573 38.637 38.000 0.107 0.000 1.403 204 I HN -0.181 nan 8.210 nan 0.000 0.484 205 P HA 0.118 nan 4.420 nan 0.000 0.271 205 P C -1.435 175.968 177.300 0.171 0.000 1.218 205 P CA 0.176 63.334 63.100 0.097 0.000 0.780 205 P CB 0.347 32.084 31.700 0.062 0.000 0.901 206 Y N -0.893 119.426 120.300 0.032 0.000 2.581 206 Y HA 0.710 5.262 4.550 0.003 0.000 0.337 206 Y C -1.126 174.769 175.900 -0.008 0.000 1.108 206 Y CA -1.329 56.783 58.100 0.019 0.000 1.033 206 Y CB 1.678 40.154 38.460 0.027 0.000 1.318 206 Y HN 0.188 nan 8.280 nan 0.000 0.459 207 R N 3.788 124.351 120.500 0.104 0.000 2.515 207 R HA 0.591 4.932 4.340 0.003 0.000 0.291 207 R C -1.511 174.872 176.300 0.140 0.000 1.046 207 R CA -0.788 55.319 56.100 0.012 0.000 0.914 207 R CB 2.321 32.562 30.300 -0.097 0.000 1.191 207 R HN 0.746 nan 8.270 nan 0.000 0.435 208 L N 1.759 123.083 121.223 0.168 0.000 2.387 208 L HA 0.389 4.731 4.340 0.003 0.000 0.266 208 L C 0.501 177.410 176.870 0.065 0.000 1.059 208 L CA -0.672 54.254 54.840 0.144 0.000 0.801 208 L CB 0.820 42.981 42.059 0.170 0.000 1.223 208 L HN 0.747 nan 8.230 nan 0.000 0.456 209 N N 0.098 118.816 118.700 0.030 0.000 2.735 209 N HA -0.221 4.520 4.740 0.003 0.000 0.248 209 N C -0.769 174.748 175.510 0.012 0.000 1.083 209 N CA 0.547 53.599 53.050 0.003 0.000 0.703 209 N CB -0.765 37.730 38.487 0.015 0.000 1.005 209 N HN 0.545 nan 8.380 nan 0.000 0.550 210 E N 0.797 121.008 120.200 0.019 0.000 2.288 210 E HA 0.556 4.908 4.350 0.003 0.000 0.268 210 E C -1.178 175.475 176.600 0.087 0.000 0.885 210 E CA -0.496 55.936 56.400 0.054 0.000 0.767 210 E CB 1.413 31.129 29.700 0.027 0.000 1.220 210 E HN 0.218 nan 8.360 nan 0.000 0.427 211 E N 2.408 122.704 120.200 0.160 0.000 2.413 211 E HA 0.395 4.747 4.350 0.003 0.000 0.277 211 E C -0.547 176.181 176.600 0.213 0.000 0.958 211 E CA -0.869 55.628 56.400 0.161 0.000 0.779 211 E CB 1.728 31.483 29.700 0.093 0.000 1.278 211 E HN 0.463 nan 8.360 nan 0.000 0.456 212 I N 2.100 122.724 120.570 0.089 0.000 2.556 212 I HA -0.025 4.147 4.170 0.003 0.000 0.284 212 I C 1.052 177.133 176.117 -0.060 0.000 1.114 212 I CA 0.392 61.568 61.300 -0.207 0.000 1.418 212 I CB 0.312 38.080 38.000 -0.386 0.000 1.394 212 I HN 0.542 nan 8.210 nan 0.000 0.552 213 N N 4.355 122.960 118.700 -0.158 0.000 2.499 213 N HA 0.242 4.984 4.740 0.003 0.000 0.182 213 N C -0.316 175.220 175.510 0.043 0.000 1.034 213 N CA 0.437 53.493 53.050 0.010 0.000 0.882 213 N CB 0.572 39.056 38.487 -0.005 0.000 1.125 213 N HN 0.732 nan 8.380 nan 0.000 0.436 214 A N -0.282 122.433 122.820 -0.176 0.000 2.594 214 A HA 0.644 4.966 4.320 0.003 0.000 0.295 214 A C -1.648 175.727 177.584 -0.348 0.000 1.071 214 A CA -0.613 51.344 52.037 -0.133 0.000 0.685 214 A CB 0.940 19.915 19.000 -0.042 0.000 1.285 214 A HN 0.099 nan 8.150 nan 0.000 0.405 215 I N 1.384 121.785 120.570 -0.282 0.000 2.498 215 I HA 0.412 4.584 4.170 0.003 0.000 0.290 215 I C -0.288 175.757 176.117 -0.119 0.000 1.032 215 I CA -0.335 60.798 61.300 -0.278 0.000 1.073 215 I CB 2.232 40.016 38.000 -0.361 0.000 1.251 215 I HN 0.786 nan 8.210 nan 0.000 0.426 216 N N 4.870 123.508 118.700 -0.105 0.000 2.690 216 N HA 0.429 5.171 4.740 0.003 0.000 0.255 216 N C 0.296 175.789 175.510 -0.028 0.000 1.195 216 N CA 0.209 53.230 53.050 -0.047 0.000 0.790 216 N CB 0.953 39.416 38.487 -0.040 0.000 1.216 216 N HN 0.963 nan 8.380 nan 0.000 0.528 217 G N 3.298 112.095 108.800 -0.005 0.000 2.565 217 G HA2 -0.396 3.566 3.960 0.003 0.000 0.295 217 G HA3 -0.396 3.566 3.960 0.003 0.000 0.295 217 G C 0.425 175.346 174.900 0.035 0.000 1.165 217 G CA 0.583 45.702 45.100 0.032 0.000 0.977 217 G HN 0.623 nan 8.290 nan 0.000 0.546 218 N N 1.610 120.355 118.700 0.076 0.000 2.336 218 N HA 0.242 4.983 4.740 0.003 0.000 0.189 218 N C 0.530 176.020 175.510 -0.034 0.000 1.113 218 N CA 0.731 53.845 53.050 0.106 0.000 0.858 218 N CB 0.541 39.157 38.487 0.216 0.000 0.970 218 N HN 0.592 nan 8.380 nan 0.000 0.471 219 E N 1.833 121.927 120.200 -0.177 0.000 2.152 219 E HA 0.102 4.454 4.350 0.003 0.000 0.285 219 E C -0.776 175.663 176.600 -0.268 0.000 1.043 219 E CA -0.341 55.790 56.400 -0.448 0.000 0.839 219 E CB 0.362 29.851 29.700 -0.353 0.000 1.069 219 E HN 0.041 nan 8.360 nan 0.000 0.399 220 I N 4.191 124.619 120.570 -0.236 0.000 2.339 220 I HA 0.210 4.382 4.170 0.003 0.000 0.290 220 I C 0.165 176.036 176.117 -0.410 0.000 0.994 220 I CA -0.614 60.478 61.300 -0.346 0.000 1.191 220 I CB 1.225 39.031 38.000 -0.323 0.000 1.343 220 I HN 0.369 nan 8.210 nan 0.000 0.458 221 T N 6.756 121.035 114.554 -0.458 0.000 2.795 221 T HA 0.622 4.974 4.350 0.003 0.000 0.282 221 T C -0.275 174.148 174.700 -0.462 0.000 0.980 221 T CA -0.138 61.793 62.100 -0.282 0.000 1.012 221 T CB 0.702 69.486 68.868 -0.140 0.000 0.936 221 T HN 0.133 nan 8.240 nan 0.000 0.457 222 F N 1.264 121.206 119.950 -0.013 0.000 2.497 222 F HA 0.480 5.008 4.527 0.003 0.000 0.331 222 F C 1.723 177.527 175.800 0.007 0.000 1.060 222 F CA -1.245 56.752 58.000 -0.004 0.000 0.989 222 F CB 1.259 40.265 39.000 0.009 0.000 1.245 222 F HN 0.454 nan 8.300 nan 0.000 0.486 223 K N 0.368 120.897 120.400 0.215 0.000 2.103 223 K HA -0.184 4.137 4.320 0.003 0.000 0.207 223 K C 1.871 178.537 176.600 0.110 0.000 1.048 223 K CA 2.024 58.386 56.287 0.125 0.000 0.930 223 K CB -0.229 32.334 32.500 0.106 0.000 0.716 223 K HN 0.732 nan 8.250 nan 0.000 0.444 224 S N -1.110 114.668 115.700 0.131 0.000 2.469 224 S HA 0.008 4.480 4.470 0.003 0.000 0.238 224 S C 1.485 176.132 174.600 0.077 0.000 0.998 224 S CA 0.998 59.245 58.200 0.078 0.000 0.957 224 S CB -0.181 63.045 63.200 0.042 0.000 0.764 224 S HN 0.648 nan 8.310 nan 0.000 0.514 225 G N 0.746 109.614 108.800 0.113 0.000 2.195 225 G HA2 -0.257 3.705 3.960 0.003 0.000 0.224 225 G HA3 -0.257 3.705 3.960 0.003 0.000 0.224 225 G C 0.007 174.975 174.900 0.112 0.000 0.990 225 G CA 0.092 45.246 45.100 0.090 0.000 0.639 225 G HN 0.741 nan 8.290 nan 0.000 0.514 226 K N 0.570 121.060 120.400 0.150 0.000 2.295 226 K HA 0.537 4.859 4.320 0.003 0.000 0.270 226 K C -0.272 176.504 176.600 0.293 0.000 1.011 226 K CA -0.126 56.255 56.287 0.157 0.000 0.953 226 K CB 0.830 33.362 32.500 0.053 0.000 0.956 226 K HN 0.093 nan 8.250 nan 0.000 0.477 227 V N 3.854 123.892 119.914 0.208 0.000 2.483 227 V HA 0.338 4.460 4.120 0.003 0.000 0.297 227 V C -0.848 175.353 176.094 0.178 0.000 1.027 227 V CA -0.676 61.736 62.300 0.186 0.000 0.855 227 V CB 1.574 33.444 31.823 0.078 0.000 0.995 227 V HN 0.891 nan 8.190 nan 0.000 0.424 228 E N 2.416 122.753 120.200 0.229 0.000 2.393 228 E HA 0.537 4.889 4.350 0.003 0.000 0.273 228 E C -1.405 175.171 176.600 -0.041 0.000 0.918 228 E CA -0.972 55.506 56.400 0.130 0.000 0.773 228 E CB 2.561 32.369 29.700 0.180 0.000 1.275 228 E HN 0.665 nan 8.360 nan 0.000 0.451 229 H N 0.986 119.994 119.070 -0.103 0.000 2.459 229 H HA 0.352 4.910 4.556 0.003 0.000 0.332 229 H C -1.110 174.067 175.328 -0.251 0.000 1.094 229 H CA -0.156 55.848 56.048 -0.073 0.000 1.224 229 H CB 0.884 30.617 29.762 -0.048 0.000 1.449 229 H HN 0.433 nan 8.280 nan 0.000 0.484 230 Y N 0.671 121.068 120.300 0.161 0.000 2.545 230 Y HA 0.081 4.633 4.550 0.003 0.000 0.348 230 Y C 0.908 176.908 175.900 0.167 0.000 1.002 230 Y CA -0.761 57.434 58.100 0.159 0.000 1.039 230 Y CB 1.757 40.302 38.460 0.140 0.000 1.271 230 Y HN 0.554 nan 8.280 nan 0.000 0.467 231 D N 1.224 121.836 120.400 0.354 0.000 2.305 231 D HA 0.053 4.695 4.640 0.003 0.000 0.206 231 D C 0.034 176.592 176.300 0.430 0.000 0.974 231 D CA 1.145 55.339 54.000 0.322 0.000 0.871 231 D CB 0.826 41.777 40.800 0.250 0.000 0.947 231 D HN 0.479 nan 8.370 nan 0.000 0.516 232 M N 0.153 119.974 119.600 0.370 0.000 2.603 232 M HA 0.379 4.861 4.480 0.003 0.000 0.275 232 M C -2.166 174.227 176.300 0.155 0.000 1.226 232 M CA -0.505 54.970 55.300 0.291 0.000 0.870 232 M CB 2.695 35.491 32.600 0.327 0.000 1.716 232 M HN -0.314 nan 8.290 nan 0.000 0.482 233 I N 4.014 124.635 120.570 0.085 0.000 2.533 233 I HA 0.466 4.637 4.170 0.003 0.000 0.290 233 I C -1.164 174.990 176.117 0.060 0.000 1.056 233 I CA -0.833 60.472 61.300 0.007 0.000 1.057 233 I CB 2.175 40.136 38.000 -0.065 0.000 1.240 233 I HN 0.491 nan 8.210 nan 0.000 0.423 234 I N 5.230 125.823 120.570 0.038 0.000 2.382 234 I HA 0.333 4.504 4.170 0.003 0.000 0.286 234 I C -0.141 175.992 176.117 0.027 0.000 1.002 234 I CA -0.558 60.777 61.300 0.057 0.000 1.135 234 I CB 1.434 39.457 38.000 0.038 0.000 1.288 234 I HN 0.599 nan 8.210 nan 0.000 0.448 235 E N 4.708 124.927 120.200 0.031 0.000 2.146 235 E HA 0.506 4.858 4.350 0.003 0.000 0.282 235 E C 0.425 177.034 176.600 0.017 0.000 0.989 235 E CA -0.350 56.066 56.400 0.026 0.000 0.799 235 E CB 1.730 31.451 29.700 0.035 0.000 1.088 235 E HN 0.802 nan 8.360 nan 0.000 0.397 236 G N 2.039 110.842 108.800 0.005 0.000 4.487 236 G HA2 0.285 4.247 3.960 0.003 0.000 0.339 236 G HA3 0.285 4.247 3.960 0.003 0.000 0.339 236 G C 0.187 175.081 174.900 -0.009 0.000 1.482 236 G CA -0.503 44.581 45.100 -0.026 0.000 1.069 236 G HN 0.402 nan 8.290 nan 0.000 0.515 237 V N -0.269 119.657 119.914 0.020 0.000 2.908 237 V HA 0.727 4.849 4.120 0.003 0.000 0.369 237 V C 0.837 176.957 176.094 0.042 0.000 1.259 237 V CA -0.263 62.064 62.300 0.046 0.000 1.406 237 V CB -0.870 30.988 31.823 0.060 0.000 1.475 237 V HN 1.327 nan 8.190 nan 0.000 0.587 238 G N 1.094 109.902 108.800 0.014 0.000 2.757 238 G HA2 0.163 4.124 3.960 0.003 0.000 0.638 238 G HA3 0.163 4.124 3.960 0.003 0.000 0.638 238 G C -0.238 174.688 174.900 0.043 0.000 1.344 238 G CA 0.076 45.190 45.100 0.024 0.000 0.855 238 G HN 1.909 nan 8.290 nan 0.000 0.537 239 T N -2.400 112.193 114.554 0.064 0.000 2.887 239 T HA 0.846 5.198 4.350 0.003 0.000 0.292 239 T C -0.454 174.323 174.700 0.128 0.000 1.087 239 T CA 0.124 62.253 62.100 0.049 0.000 1.009 239 T CB 2.193 71.061 68.868 0.000 0.000 1.203 239 T HN 2.063 nan 8.240 nan 0.000 0.518 240 H N -1.159 117.933 119.070 0.037 0.000 2.851 240 H HA 0.608 5.166 4.556 0.003 0.000 0.372 240 H C -3.303 171.983 175.328 -0.070 0.000 1.158 240 H CA -2.465 53.583 56.048 -0.001 0.000 1.159 240 H CB 1.378 31.127 29.762 -0.020 0.000 1.757 240 H HN 0.473 nan 8.280 nan 0.000 0.546 241 P HA 0.066 nan 4.420 nan 0.000 0.271 241 P C -0.506 176.714 177.300 -0.132 0.000 1.216 241 P CA -0.258 62.640 63.100 -0.336 0.000 0.776 241 P CB 1.068 32.208 31.700 -0.932 0.000 0.881 242 N N 0.996 119.657 118.700 -0.065 0.000 3.124 242 N HA 0.089 4.831 4.740 0.003 0.000 0.284 242 N C 0.647 176.239 175.510 0.137 0.000 1.209 242 N CA -0.192 52.902 53.050 0.072 0.000 1.149 242 N CB -0.153 38.395 38.487 0.101 0.000 1.434 242 N HN 0.370 nan 8.380 nan 0.000 0.529 243 S N -0.769 114.937 115.700 0.010 0.000 2.733 243 S HA 0.120 4.592 4.470 0.003 0.000 0.247 243 S C 1.479 175.990 174.600 -0.149 0.000 1.043 243 S CA -0.459 57.653 58.200 -0.147 0.000 1.066 243 S CB 0.306 63.377 63.200 -0.214 0.000 1.045 243 S HN 0.137 nan 8.310 nan 0.000 0.586 244 K N 2.758 123.165 120.400 0.012 0.000 2.103 244 K HA -0.043 4.279 4.320 0.003 0.000 0.207 244 K C 1.448 178.061 176.600 0.021 0.000 1.048 244 K CA 1.850 58.145 56.287 0.013 0.000 0.930 244 K CB -0.968 31.567 32.500 0.058 0.000 0.716 244 K HN 0.651 nan 8.250 nan 0.000 0.444 245 F N -1.347 118.589 119.950 -0.024 0.000 2.546 245 F HA 0.126 4.655 4.527 0.003 0.000 0.298 245 F C 1.223 177.009 175.800 -0.022 0.000 1.120 245 F CA 0.562 58.547 58.000 -0.025 0.000 1.456 245 F CB -0.263 38.720 39.000 -0.029 0.000 1.088 245 F HN -0.078 nan 8.300 nan 0.000 0.572 246 I N 0.333 120.507 120.570 -0.660 0.000 3.462 246 I HA -0.030 4.142 4.170 0.003 0.000 0.290 246 I C 1.968 177.938 176.117 -0.245 0.000 1.236 246 I CA 0.280 61.240 61.300 -0.566 0.000 1.418 246 I CB -0.391 37.203 38.000 -0.677 0.000 1.102 246 I HN 0.122 nan 8.210 nan 0.000 0.441 247 E N 1.225 121.322 120.200 -0.172 0.000 2.130 247 E HA -0.237 4.114 4.350 0.003 0.000 0.196 247 E C 2.204 178.766 176.600 -0.063 0.000 0.998 247 E CA 1.905 58.247 56.400 -0.098 0.000 0.806 247 E CB -0.101 29.558 29.700 -0.069 0.000 0.738 247 E HN 0.509 nan 8.360 nan 0.000 0.459 248 S N 0.672 116.344 115.700 -0.047 0.000 2.515 248 S HA -0.062 4.410 4.470 0.003 0.000 0.231 248 S C 1.256 175.842 174.600 -0.022 0.000 0.987 248 S CA 0.352 58.537 58.200 -0.025 0.000 0.936 248 S CB -0.201 62.994 63.200 -0.009 0.000 0.766 248 S HN 0.200 nan 8.310 nan 0.000 0.528 249 S N 1.685 117.364 115.700 -0.035 0.000 2.641 249 S HA 0.315 4.787 4.470 0.003 0.000 0.261 249 S C 0.683 175.269 174.600 -0.022 0.000 1.257 249 S CA -0.697 57.490 58.200 -0.021 0.000 0.983 249 S CB 0.124 63.307 63.200 -0.028 0.000 0.990 249 S HN 0.302 nan 8.310 nan 0.000 0.572 250 N N -0.002 118.693 118.700 -0.009 0.000 2.461 250 N HA 0.198 4.939 4.740 0.003 0.000 0.188 250 N C -0.130 175.370 175.510 -0.018 0.000 1.134 250 N CA 0.148 53.193 53.050 -0.010 0.000 0.878 250 N CB -0.450 38.037 38.487 0.001 0.000 0.972 250 N HN 0.578 nan 8.380 nan 0.000 0.456 251 I N 1.513 122.065 120.570 -0.031 0.000 2.556 251 I HA -0.055 4.117 4.170 0.003 0.000 0.284 251 I C 0.845 176.940 176.117 -0.037 0.000 1.114 251 I CA -0.313 60.964 61.300 -0.038 0.000 1.418 251 I CB 0.481 38.443 38.000 -0.063 0.000 1.394 251 I HN -0.255 nan 8.210 nan 0.000 0.552 252 K N 7.550 127.936 120.400 -0.022 0.000 2.349 252 K HA 0.424 4.746 4.320 0.003 0.000 0.288 252 K C -1.155 175.441 176.600 -0.007 0.000 1.058 252 K CA 0.195 56.475 56.287 -0.012 0.000 0.953 252 K CB 0.300 32.799 32.500 -0.001 0.000 0.997 252 K HN 0.468 nan 8.250 nan 0.000 0.477 253 L N 3.466 124.684 121.223 -0.008 0.000 2.333 253 L HA 0.422 4.764 4.340 0.003 0.000 0.269 253 L C 0.033 176.921 176.870 0.031 0.000 1.010 253 L CA -1.318 53.525 54.840 0.004 0.000 0.818 253 L CB 1.763 43.804 42.059 -0.030 0.000 1.306 253 L HN 0.805 nan 8.230 nan 0.000 0.430 254 D N 0.148 120.591 120.400 0.072 0.000 2.433 254 D HA 0.096 4.737 4.640 0.003 0.000 0.255 254 D C 0.917 177.262 176.300 0.075 0.000 1.226 254 D CA -0.665 53.384 54.000 0.081 0.000 1.015 254 D CB 0.544 41.412 40.800 0.114 0.000 1.091 254 D HN 0.542 nan 8.370 nan 0.000 0.527 255 R N -0.467 120.074 120.500 0.069 0.000 2.285 255 R HA -0.030 4.312 4.340 0.003 0.000 0.213 255 R C 0.943 177.287 176.300 0.075 0.000 1.068 255 R CA 0.821 56.954 56.100 0.055 0.000 1.004 255 R CB -0.333 29.992 30.300 0.042 0.000 0.873 255 R HN 0.299 nan 8.270 nan 0.000 0.467 256 K N 0.045 120.530 120.400 0.142 0.000 2.374 256 K HA 0.150 4.472 4.320 0.003 0.000 0.196 256 K C 0.484 177.157 176.600 0.122 0.000 1.023 256 K CA 0.462 56.869 56.287 0.200 0.000 1.103 256 K CB 0.957 33.660 32.500 0.339 0.000 0.848 256 K HN 0.482 nan 8.250 nan 0.000 0.528 257 G N 1.145 109.970 108.800 0.042 0.000 2.141 257 G HA2 -0.237 3.725 3.960 0.003 0.000 0.231 257 G HA3 -0.237 3.725 3.960 0.003 0.000 0.231 257 G C -0.106 174.619 174.900 -0.292 0.000 0.984 257 G CA -0.374 44.639 45.100 -0.146 0.000 0.660 257 G HN 0.139 nan 8.290 nan 0.000 0.525 258 F N -0.038 119.920 119.950 0.013 0.000 2.411 258 F HA 0.747 5.276 4.527 0.003 0.000 0.324 258 F C 1.050 176.855 175.800 0.010 0.000 1.086 258 F CA -1.178 56.833 58.000 0.017 0.000 1.028 258 F CB 0.997 40.013 39.000 0.028 0.000 1.284 258 F HN -0.071 nan 8.300 nan 0.000 0.501 259 I N 4.053 124.748 120.570 0.208 0.000 2.328 259 I HA 0.260 4.432 4.170 0.003 0.000 0.287 259 I C -2.354 173.840 176.117 0.128 0.000 1.012 259 I CA -2.091 59.280 61.300 0.117 0.000 1.195 259 I CB 1.235 39.278 38.000 0.072 0.000 1.350 259 I HN 0.178 nan 8.210 nan 0.000 0.464 260 P HA 0.169 nan 4.420 nan 0.000 0.276 260 P C -0.694 176.642 177.300 0.059 0.000 1.230 260 P CA -0.065 63.084 63.100 0.082 0.000 0.776 260 P CB 1.546 33.285 31.700 0.065 0.000 0.888 261 V N 0.117 120.057 119.914 0.044 0.000 3.040 261 V HA 0.608 4.730 4.120 0.003 0.000 0.312 261 V C -0.049 176.017 176.094 -0.048 0.000 1.115 261 V CA -1.196 61.103 62.300 -0.002 0.000 0.998 261 V CB 1.679 33.505 31.823 0.005 0.000 1.042 261 V HN 0.598 nan 8.190 nan 0.000 0.433 262 N N 0.298 118.962 118.700 -0.060 0.000 2.431 262 N HA 0.245 4.986 4.740 0.003 0.000 0.289 262 N C 0.318 175.746 175.510 -0.137 0.000 1.277 262 N CA -0.148 52.875 53.050 -0.046 0.000 0.972 262 N CB -0.096 38.382 38.487 -0.016 0.000 1.143 262 N HN 0.657 nan 8.380 nan 0.000 0.578 263 D N -1.128 119.250 120.400 -0.037 0.000 2.378 263 D HA -0.031 4.611 4.640 0.003 0.000 0.227 263 D C 0.259 176.532 176.300 -0.044 0.000 1.012 263 D CA 0.898 54.879 54.000 -0.031 0.000 0.905 263 D CB -0.033 40.834 40.800 0.111 0.000 0.895 263 D HN 0.564 nan 8.370 nan 0.000 0.532 264 K N -0.447 119.952 120.400 -0.002 0.000 2.397 264 K HA 0.112 4.434 4.320 0.003 0.000 0.202 264 K C -0.240 176.542 176.600 0.303 0.000 1.022 264 K CA -0.340 56.042 56.287 0.158 0.000 1.141 264 K CB 0.364 32.969 32.500 0.176 0.000 0.857 264 K HN -0.085 nan 8.250 nan 0.000 0.514 265 F N 1.196 121.213 119.950 0.112 0.000 3.084 265 F HA -0.278 4.250 4.527 0.002 0.000 0.286 265 F C -0.206 175.697 175.800 0.171 0.000 0.855 265 F CA 0.539 58.601 58.000 0.103 0.000 1.091 265 F CB -1.911 37.112 39.000 0.039 0.000 1.177 265 F HN 0.147 nan 8.300 nan 0.000 0.542 266 E N 0.062 120.333 120.200 0.118 0.000 2.301 266 E HA 0.411 4.763 4.350 0.003 0.000 0.275 266 E C 0.883 177.447 176.600 -0.060 0.000 1.030 266 E CA 0.055 56.393 56.400 -0.103 0.000 0.852 266 E CB 1.061 30.653 29.700 -0.179 0.000 1.060 266 E HN 0.271 nan 8.360 nan 0.000 0.401 267 T N -0.683 113.819 114.554 -0.088 0.000 2.771 267 T HA 0.018 4.370 4.350 0.003 0.000 0.290 267 T C 1.191 175.858 174.700 -0.056 0.000 1.005 267 T CA -0.597 61.478 62.100 -0.042 0.000 0.944 267 T CB 0.439 69.285 68.868 -0.037 0.000 1.147 267 T HN 0.576 nan 8.240 nan 0.000 0.534 268 N N -0.421 118.259 118.700 -0.033 0.000 2.512 268 N HA -0.042 4.700 4.740 0.003 0.000 0.183 268 N C 0.125 175.615 175.510 -0.033 0.000 1.073 268 N CA 0.176 53.209 53.050 -0.029 0.000 0.911 268 N CB -0.472 38.005 38.487 -0.016 0.000 0.964 268 N HN 0.386 nan 8.380 nan 0.000 0.447 269 V N 2.372 122.263 119.914 -0.039 0.000 2.407 269 V HA 0.304 4.425 4.120 0.003 0.000 0.278 269 V C -2.145 173.920 176.094 -0.048 0.000 1.037 269 V CA -1.748 60.536 62.300 -0.027 0.000 0.900 269 V CB 1.311 33.131 31.823 -0.004 0.000 0.983 269 V HN -0.003 nan 8.190 nan 0.000 0.459 270 P HA 0.092 nan 4.420 nan 0.000 0.264 270 P C 0.392 177.679 177.300 -0.020 0.000 1.183 270 P CA 0.511 63.589 63.100 -0.037 0.000 0.763 270 P CB 0.144 31.842 31.700 -0.004 0.000 0.807 271 N N 0.104 118.755 118.700 -0.082 0.000 2.909 271 N HA -0.179 4.563 4.740 0.003 0.000 0.242 271 N C -0.457 175.022 175.510 -0.051 0.000 0.975 271 N CA 1.019 54.057 53.050 -0.020 0.000 0.921 271 N CB -1.603 36.970 38.487 0.143 0.000 1.112 271 N HN 0.429 nan 8.380 nan 0.000 0.581 272 I N 1.015 121.479 120.570 -0.176 0.000 2.389 272 I HA 0.307 4.479 4.170 0.003 0.000 0.288 272 I C -0.270 175.716 176.117 -0.218 0.000 0.999 272 I CA -0.692 60.532 61.300 -0.127 0.000 1.129 272 I CB 0.873 38.830 38.000 -0.073 0.000 1.288 272 I HN -0.130 nan 8.210 nan 0.000 0.444 273 Y N 4.187 124.485 120.300 -0.004 0.000 2.528 273 Y HA 0.779 5.331 4.550 0.003 0.000 0.335 273 Y C 0.301 176.220 175.900 0.032 0.000 1.093 273 Y CA -0.837 57.283 58.100 0.034 0.000 1.134 273 Y CB 1.982 40.462 38.460 0.033 0.000 1.253 273 Y HN 0.562 nan 8.280 nan 0.000 0.478 274 A N 3.025 125.993 122.820 0.246 0.000 2.422 274 A HA 0.860 5.182 4.320 0.003 0.000 0.302 274 A C -1.112 176.592 177.584 0.199 0.000 1.041 274 A CA -0.589 51.550 52.037 0.169 0.000 0.708 274 A CB 0.888 19.967 19.000 0.132 0.000 1.257 274 A HN 0.755 nan 8.150 nan 0.000 0.414 275 I N -1.151 119.462 120.570 0.070 0.000 3.279 275 I HA 0.950 5.122 4.170 0.003 0.000 0.315 275 I C 0.451 176.551 176.117 -0.029 0.000 1.187 275 I CA -0.405 60.851 61.300 -0.073 0.000 0.953 275 I CB 1.877 39.682 38.000 -0.324 0.000 1.279 275 I HN 1.933 nan 8.210 nan 0.000 0.465 276 G N 2.214 110.977 108.800 -0.062 0.000 2.584 276 G HA2 -0.218 3.744 3.960 0.003 0.000 0.229 276 G HA3 -0.218 3.744 3.960 0.003 0.000 0.229 276 G C -0.051 174.910 174.900 0.101 0.000 1.320 276 G CA 0.476 45.581 45.100 0.009 0.000 0.891 276 G HN 0.832 nan 8.290 nan 0.000 0.573 277 D N -0.488 119.977 120.400 0.108 0.000 2.218 277 D HA -0.047 4.595 4.640 0.003 0.000 0.204 277 D C 2.357 178.823 176.300 0.277 0.000 0.976 277 D CA 1.220 55.320 54.000 0.166 0.000 0.853 277 D CB -0.023 40.873 40.800 0.159 0.000 0.939 277 D HN 0.349 nan 8.370 nan 0.000 0.481 278 I N 0.429 121.127 120.570 0.214 0.000 2.676 278 I HA -0.029 4.142 4.170 0.003 0.000 0.259 278 I C 0.674 176.984 176.117 0.322 0.000 1.194 278 I CA 0.190 61.631 61.300 0.235 0.000 1.473 278 I CB -0.178 37.884 38.000 0.104 0.000 1.096 278 I HN -0.176 nan 8.210 nan 0.000 0.443 279 A N -0.413 122.567 122.820 0.268 0.000 2.304 279 A HA 0.637 4.959 4.320 0.003 0.000 0.301 279 A C 0.206 177.928 177.584 0.230 0.000 1.132 279 A CA 0.080 52.272 52.037 0.258 0.000 0.819 279 A CB 0.120 19.298 19.000 0.297 0.000 1.094 279 A HN 0.357 nan 8.150 nan 0.000 0.492 280 T N -0.999 113.665 114.554 0.184 0.000 2.885 280 T HA 0.752 5.104 4.350 0.003 0.000 0.285 280 T C 0.065 174.854 174.700 0.147 0.000 1.019 280 T CA 0.076 62.248 62.100 0.119 0.000 1.010 280 T CB 1.660 70.555 68.868 0.045 0.000 1.022 280 T HN 1.062 nan 8.240 nan 0.000 0.466 281 S N 0.692 116.502 115.700 0.184 0.000 4.205 281 S HA 0.676 5.148 4.470 0.003 0.000 0.268 281 S C -1.385 173.330 174.600 0.192 0.000 1.082 281 S CA -0.324 57.986 58.200 0.184 0.000 1.431 281 S CB 0.271 63.604 63.200 0.223 0.000 1.370 281 S HN 1.218 nan 8.310 nan 0.000 0.740 282 H N -1.545 117.639 119.070 0.189 0.000 2.985 282 H HA 0.648 5.205 4.556 0.002 0.000 0.360 282 H C -1.685 173.715 175.328 0.121 0.000 1.221 282 H CA -0.841 55.273 56.048 0.110 0.000 1.121 282 H CB -0.064 29.757 29.762 0.098 0.000 1.854 282 H HN 0.495 nan 8.280 nan 0.000 0.551 283 Y N 0.320 120.796 120.300 0.294 0.000 2.379 283 Y HA 0.097 4.648 4.550 0.002 0.000 0.337 283 Y C 2.103 178.167 175.900 0.273 0.000 1.238 283 Y CA 0.020 58.284 58.100 0.273 0.000 1.405 283 Y CB 0.918 39.538 38.460 0.267 0.000 1.310 283 Y HN 0.734 nan 8.280 nan 0.000 0.569 284 R N 0.632 121.364 120.500 0.386 0.000 2.127 284 R HA -0.111 4.231 4.340 0.003 0.000 0.217 284 R C 1.535 178.000 176.300 0.276 0.000 1.074 284 R CA 1.339 57.565 56.100 0.210 0.000 0.991 284 R CB -0.108 30.209 30.300 0.028 0.000 0.895 284 R HN 0.888 nan 8.270 nan 0.000 0.450 285 H N -0.763 118.372 119.070 0.108 0.000 2.592 285 H HA 0.147 4.705 4.556 0.002 0.000 0.265 285 H C 0.301 175.658 175.328 0.047 0.000 0.955 285 H CA 0.406 56.478 56.048 0.040 0.000 1.175 285 H CB -0.274 29.473 29.762 -0.025 0.000 1.433 285 H HN 0.092 nan 8.280 nan 0.000 0.537 286 V N -1.705 118.104 119.914 -0.175 0.000 3.078 286 V HA 0.363 4.484 4.120 0.003 0.000 0.311 286 V C -0.755 175.403 176.094 0.107 0.000 1.138 286 V CA -1.083 61.155 62.300 -0.104 0.000 1.007 286 V CB 2.590 34.273 31.823 -0.233 0.000 1.045 286 V HN 0.022 nan 8.190 nan 0.000 0.432 287 D N 2.258 122.722 120.400 0.107 0.000 2.713 287 D HA 0.474 5.115 4.640 0.003 0.000 0.229 287 D C -0.506 175.866 176.300 0.120 0.000 1.136 287 D CA 0.382 54.438 54.000 0.094 0.000 1.010 287 D CB -0.606 40.215 40.800 0.035 0.000 1.084 287 D HN 0.631 nan 8.370 nan 0.000 0.495 288 L N 1.666 123.028 121.223 0.231 0.000 2.393 288 L HA 0.537 4.879 4.340 0.003 0.000 0.260 288 L C -2.271 174.786 176.870 0.311 0.000 1.002 288 L CA -2.397 52.595 54.840 0.253 0.000 0.818 288 L CB 2.529 44.774 42.059 0.309 0.000 1.369 288 L HN 0.003 nan 8.230 nan 0.000 0.412 289 P HA 0.315 nan 4.420 nan 0.000 0.272 289 P C -1.373 175.943 177.300 0.026 0.000 1.230 289 P CA -0.194 62.984 63.100 0.130 0.000 0.788 289 P CB 0.947 32.695 31.700 0.079 0.000 0.949 290 A N 0.954 123.707 122.820 -0.111 0.000 2.520 290 A HA 0.641 4.963 4.320 0.003 0.000 0.298 290 A C -1.022 176.415 177.584 -0.245 0.000 1.051 290 A CA -0.445 51.360 52.037 -0.386 0.000 0.690 290 A CB 1.407 19.852 19.000 -0.925 0.000 1.281 290 A HN 0.364 nan 8.150 nan 0.000 0.402 291 S N 1.104 116.598 115.700 -0.343 0.000 2.707 291 S HA 0.608 5.080 4.470 0.003 0.000 0.303 291 S C -1.401 172.919 174.600 -0.467 0.000 1.132 291 S CA -0.383 57.596 58.200 -0.369 0.000 1.046 291 S CB 0.976 63.935 63.200 -0.403 0.000 1.004 291 S HN 1.282 nan 8.310 nan 0.000 0.483 292 V N 7.546 127.045 119.914 -0.692 0.000 2.380 292 V HA 0.425 4.547 4.120 0.003 0.000 0.268 292 V C -2.203 173.704 176.094 -0.311 0.000 1.008 292 V CA -1.360 60.593 62.300 -0.578 0.000 0.823 292 V CB 1.325 32.601 31.823 -0.911 0.000 1.053 292 V HN 0.804 nan 8.190 nan 0.000 0.446 293 P HA 0.346 nan 4.420 nan 0.000 0.237 293 P C -0.611 176.735 177.300 0.076 0.000 1.788 293 P CA 0.218 63.328 63.100 0.018 0.000 1.061 293 P CB 0.502 32.240 31.700 0.063 0.000 1.967 294 L N 0.429 121.699 121.223 0.078 0.000 2.303 294 L HA 0.612 4.954 4.340 0.003 0.000 0.256 294 L C 1.651 178.611 176.870 0.149 0.000 1.034 294 L CA -1.083 53.820 54.840 0.105 0.000 0.832 294 L CB 1.277 43.382 42.059 0.076 0.000 1.403 294 L HN -0.116 nan 8.230 nan 0.000 0.419 295 A N -0.017 122.883 122.820 0.133 0.000 1.930 295 A HA -0.190 4.131 4.320 0.003 0.000 0.217 295 A C 1.783 179.468 177.584 0.169 0.000 1.175 295 A CA 1.385 53.504 52.037 0.137 0.000 0.627 295 A CB -0.755 18.280 19.000 0.057 0.000 0.815 295 A HN 0.937 nan 8.150 nan 0.000 0.443 296 W N 0.811 122.140 121.300 0.048 0.000 2.338 296 W HA -0.133 4.528 4.660 0.002 0.000 0.304 296 W C 2.157 178.771 176.519 0.159 0.000 1.212 296 W CA 2.192 59.583 57.345 0.076 0.000 1.264 296 W CB -0.422 29.090 29.460 0.087 0.000 1.142 296 W HN 0.248 nan 8.180 nan 0.000 0.512 297 G N -0.170 108.863 108.800 0.390 0.000 2.408 297 G HA2 -0.161 3.801 3.960 0.003 0.000 0.217 297 G HA3 -0.161 3.801 3.960 0.003 0.000 0.217 297 G C 1.574 176.425 174.900 -0.082 0.000 1.150 297 G CA 1.164 46.431 45.100 0.278 0.000 0.776 297 G HN 0.470 nan 8.290 nan 0.000 0.542 298 A N 0.265 123.081 122.820 -0.007 0.000 1.877 298 A HA -0.058 4.263 4.320 0.003 0.000 0.216 298 A C 2.116 179.564 177.584 -0.228 0.000 1.186 298 A CA 1.552 53.525 52.037 -0.106 0.000 0.620 298 A CB -0.730 18.268 19.000 -0.003 0.000 0.822 298 A HN 0.501 nan 8.150 nan 0.000 0.443 299 H N -1.548 117.349 119.070 -0.289 0.000 2.389 299 H HA -0.075 4.482 4.556 0.003 0.000 0.299 299 H C 2.443 177.503 175.328 -0.446 0.000 1.081 299 H CA 1.681 57.538 56.048 -0.317 0.000 1.345 299 H CB 0.125 29.734 29.762 -0.255 0.000 1.393 299 H HN 0.407 nan 8.280 nan 0.000 0.520 300 R N 1.489 121.651 120.500 -0.563 0.000 2.075 300 R HA -0.024 4.317 4.340 0.003 0.000 0.232 300 R C 2.358 178.330 176.300 -0.548 0.000 1.126 300 R CA 1.455 57.169 56.100 -0.643 0.000 0.963 300 R CB -0.681 28.936 30.300 -1.139 0.000 0.858 300 R HN 0.221 nan 8.270 nan 0.000 0.435 301 A N 0.324 122.686 122.820 -0.763 0.000 1.933 301 A HA -0.001 4.321 4.320 0.003 0.000 0.218 301 A C 2.364 179.498 177.584 -0.750 0.000 1.175 301 A CA 1.660 52.965 52.037 -1.219 0.000 0.628 301 A CB -1.016 16.887 19.000 -1.828 0.000 0.814 301 A HN 0.480 nan 8.150 nan 0.000 0.444 302 A N -0.562 121.938 122.820 -0.533 0.000 1.908 302 A HA -0.108 4.214 4.320 0.003 0.000 0.218 302 A C 2.460 179.860 177.584 -0.307 0.000 1.181 302 A CA 2.178 53.981 52.037 -0.390 0.000 0.627 302 A CB -0.877 17.903 19.000 -0.366 0.000 0.818 302 A HN 0.444 nan 8.150 nan 0.000 0.445 303 S N -0.418 115.118 115.700 -0.273 0.000 2.368 303 S HA -0.070 4.402 4.470 0.003 0.000 0.224 303 S C 1.815 176.325 174.600 -0.150 0.000 1.029 303 S CA 1.345 59.436 58.200 -0.182 0.000 0.988 303 S CB -0.452 62.663 63.200 -0.141 0.000 0.838 303 S HN 0.536 nan 8.310 nan 0.000 0.462 304 I N 0.979 121.455 120.570 -0.157 0.000 2.179 304 I HA -0.144 4.028 4.170 0.003 0.000 0.242 304 I C 2.139 178.212 176.117 -0.073 0.000 1.088 304 I CA 0.915 62.187 61.300 -0.046 0.000 1.357 304 I CB -0.403 37.651 38.000 0.089 0.000 1.051 304 I HN 0.142 nan 8.210 nan 0.000 0.409 305 V N 0.989 120.791 119.914 -0.186 0.000 2.407 305 V HA -0.279 3.843 4.120 0.003 0.000 0.248 305 V C 2.695 178.609 176.094 -0.300 0.000 1.055 305 V CA 1.898 64.015 62.300 -0.306 0.000 1.049 305 V CB -0.924 30.643 31.823 -0.427 0.000 0.662 305 V HN 0.493 nan 8.190 nan 0.000 0.455 306 A N -0.449 122.236 122.820 -0.224 0.000 1.902 306 A HA -0.202 4.120 4.320 0.003 0.000 0.217 306 A C 2.206 179.719 177.584 -0.118 0.000 1.181 306 A CA 1.639 53.574 52.037 -0.170 0.000 0.623 306 A CB -0.371 18.543 19.000 -0.142 0.000 0.818 306 A HN 0.532 nan 8.150 nan 0.000 0.443 307 E N -0.201 119.946 120.200 -0.088 0.000 2.072 307 E HA -0.172 4.180 4.350 0.003 0.000 0.191 307 E C 2.194 178.778 176.600 -0.026 0.000 0.985 307 E CA 0.991 57.366 56.400 -0.042 0.000 0.801 307 E CB -0.348 29.343 29.700 -0.015 0.000 0.750 307 E HN 0.591 nan 8.360 nan 0.000 0.452 308 Q N 0.314 120.095 119.800 -0.032 0.000 2.061 308 Q HA -0.087 4.255 4.340 0.003 0.000 0.204 308 Q C 2.416 178.424 176.000 0.012 0.000 0.984 308 Q CA 1.000 56.816 55.803 0.021 0.000 0.846 308 Q CB -0.234 28.546 28.738 0.069 0.000 0.902 308 Q HN 0.381 nan 8.270 nan 0.000 0.421 309 I N -0.703 119.821 120.570 -0.078 0.000 2.333 309 I HA -0.125 4.047 4.170 0.003 0.000 0.246 309 I C 1.593 177.698 176.117 -0.019 0.000 1.106 309 I CA 1.096 62.371 61.300 -0.042 0.000 1.411 309 I CB 0.041 37.966 38.000 -0.126 0.000 1.082 309 I HN 0.008 nan 8.210 nan 0.000 0.420 310 A N -0.417 122.378 122.820 -0.041 0.000 2.585 310 A HA 0.579 4.901 4.320 0.003 0.000 0.266 310 A C 0.738 178.308 177.584 -0.024 0.000 1.178 310 A CA 0.315 52.334 52.037 -0.029 0.000 0.966 310 A CB -0.046 18.928 19.000 -0.043 0.000 1.170 310 A HN 0.357 nan 8.150 nan 0.000 0.558 311 G N -0.108 108.679 108.800 -0.021 0.000 3.291 311 G HA2 0.315 4.277 3.960 0.003 0.000 0.173 311 G HA3 0.315 4.277 3.960 0.003 0.000 0.173 311 G C -0.520 174.381 174.900 0.001 0.000 1.099 311 G CA -0.445 44.647 45.100 -0.013 0.000 0.794 311 G HN 0.249 nan 8.290 nan 0.000 0.651 312 N N 1.127 119.830 118.700 0.005 0.000 2.448 312 N HA 0.161 4.903 4.740 0.003 0.000 0.250 312 N C 0.275 175.801 175.510 0.026 0.000 1.136 312 N CA -0.113 52.947 53.050 0.016 0.000 0.953 312 N CB 0.554 39.050 38.487 0.015 0.000 1.251 312 N HN 0.409 nan 8.380 nan 0.000 0.502 313 D N 1.476 121.896 120.400 0.033 0.000 2.371 313 D HA -0.130 4.511 4.640 0.003 0.000 0.234 313 D C 1.455 177.787 176.300 0.054 0.000 1.049 313 D CA 0.480 54.510 54.000 0.050 0.000 0.907 313 D CB -0.114 40.721 40.800 0.058 0.000 0.891 313 D HN 0.531 nan 8.370 nan 0.000 0.531 314 T N -2.374 112.207 114.554 0.045 0.000 3.081 314 T HA 0.129 4.480 4.350 0.003 0.000 0.255 314 T C 0.973 175.706 174.700 0.054 0.000 1.113 314 T CA -0.372 61.755 62.100 0.046 0.000 1.082 314 T CB -0.381 68.508 68.868 0.035 0.000 0.939 314 T HN 0.144 nan 8.240 nan 0.000 0.506 315 I N 2.338 122.942 120.570 0.057 0.000 2.436 315 I HA 0.276 4.448 4.170 0.003 0.000 0.289 315 I C 0.172 176.349 176.117 0.100 0.000 1.083 315 I CA 0.048 61.390 61.300 0.070 0.000 1.372 315 I CB 0.445 38.479 38.000 0.057 0.000 1.408 315 I HN 0.284 nan 8.210 nan 0.000 0.516 316 E N 5.050 125.320 120.200 0.116 0.000 2.343 316 E HA 0.345 4.697 4.350 0.003 0.000 0.270 316 E C -1.040 175.687 176.600 0.212 0.000 0.895 316 E CA -0.981 55.512 56.400 0.154 0.000 0.767 316 E CB 2.602 32.370 29.700 0.113 0.000 1.248 316 E HN 0.263 nan 8.360 nan 0.000 0.440 317 F N 1.786 121.762 119.950 0.043 0.000 2.506 317 F HA 0.082 4.613 4.527 0.005 0.000 0.351 317 F C 0.843 176.647 175.800 0.007 0.000 1.136 317 F CA 0.435 58.443 58.000 0.014 0.000 1.298 317 F CB 0.562 39.486 39.000 -0.127 0.000 1.145 317 F HN 0.330 nan 8.300 nan 0.000 0.593 318 K N 3.163 123.287 120.400 -0.460 0.000 2.414 318 K HA 0.417 4.739 4.320 0.003 0.000 0.204 318 K C 0.146 176.416 176.600 -0.550 0.000 1.026 318 K CA 0.296 56.395 56.287 -0.314 0.000 1.108 318 K CB 0.155 32.569 32.500 -0.143 0.000 0.855 318 K HN 0.929 nan 8.250 nan 0.000 0.517 319 G N 0.966 108.850 108.800 -1.525 0.000 2.612 319 G HA2 -0.197 3.764 3.960 0.003 0.000 0.686 319 G HA3 -0.197 3.764 3.960 0.003 0.000 0.686 319 G C -0.986 173.341 174.900 -0.955 0.000 1.274 319 G CA -1.072 43.261 45.100 -1.278 0.000 0.849 319 G HN 0.060 nan 8.290 nan 0.000 0.595 320 F N -0.517 119.295 119.950 -0.230 0.000 2.399 320 F HA 0.651 5.180 4.527 0.003 0.000 0.328 320 F C 1.702 177.551 175.800 0.080 0.000 1.084 320 F CA -0.647 57.376 58.000 0.038 0.000 1.053 320 F CB 1.556 40.594 39.000 0.064 0.000 1.209 320 F HN 0.311 nan 8.300 nan 0.000 0.502 321 L N 1.498 122.871 121.223 0.250 0.000 2.609 321 L HA 0.281 4.622 4.340 0.003 0.000 0.230 321 L C 1.214 178.186 176.870 0.169 0.000 1.087 321 L CA 0.379 55.282 54.840 0.105 0.000 0.874 321 L CB 0.170 42.132 42.059 -0.162 0.000 1.114 321 L HN 0.984 nan 8.230 nan 0.000 0.488 322 G N 1.352 110.253 108.800 0.168 0.000 2.182 322 G HA2 -0.282 3.679 3.960 0.003 0.000 0.248 322 G HA3 -0.282 3.679 3.960 0.003 0.000 0.248 322 G C -0.019 174.881 174.900 0.001 0.000 1.042 322 G CA 0.018 45.171 45.100 0.088 0.000 0.775 322 G HN 0.309 nan 8.290 nan 0.000 0.501 323 N N 0.842 119.502 118.700 -0.066 0.000 2.483 323 N HA 0.417 5.159 4.740 0.003 0.000 0.264 323 N C 0.335 175.801 175.510 -0.072 0.000 1.197 323 N CA 0.570 53.557 53.050 -0.105 0.000 0.927 323 N CB 0.399 38.769 38.487 -0.195 0.000 1.065 323 N HN 0.904 nan 8.380 nan 0.000 0.461 324 N N 2.372 121.037 118.700 -0.059 0.000 2.494 324 N HA 0.648 5.390 4.740 0.003 0.000 0.270 324 N C -1.469 174.012 175.510 -0.047 0.000 1.285 324 N CA -0.869 52.143 53.050 -0.063 0.000 0.812 324 N CB 1.549 40.001 38.487 -0.058 0.000 1.557 324 N HN 0.431 nan 8.380 nan 0.000 0.487 325 I N 0.042 120.571 120.570 -0.067 0.000 2.882 325 I HA 0.682 4.854 4.170 0.003 0.000 0.298 325 I C -1.847 174.265 176.117 -0.009 0.000 1.462 325 I CA -0.933 60.362 61.300 -0.007 0.000 1.000 325 I CB 1.948 39.947 38.000 -0.003 0.000 1.340 325 I HN 0.559 nan 8.210 nan 0.000 0.462 326 V N 6.314 126.293 119.914 0.108 0.000 2.932 326 V HA 0.496 4.618 4.120 0.003 0.000 0.307 326 V C -1.364 174.908 176.094 0.296 0.000 1.147 326 V CA -0.554 61.836 62.300 0.151 0.000 0.951 326 V CB 2.225 34.126 31.823 0.131 0.000 1.031 326 V HN 0.810 nan 8.190 nan 0.000 0.426 327 K N 4.834 125.395 120.400 0.269 0.000 2.156 327 K HA 0.566 4.888 4.320 0.003 0.000 0.271 327 K C -1.995 174.839 176.600 0.388 0.000 0.995 327 K CA -0.448 56.025 56.287 0.310 0.000 0.890 327 K CB 1.391 34.010 32.500 0.198 0.000 1.073 327 K HN 0.564 nan 8.250 nan 0.000 0.454 328 F N 6.731 126.862 119.950 0.302 0.000 2.745 328 F HA 0.286 4.815 4.527 0.003 0.000 0.343 328 F C -0.453 175.534 175.800 0.311 0.000 1.196 328 F CA -0.612 57.497 58.000 0.182 0.000 1.021 328 F CB 0.017 39.127 39.000 0.184 0.000 1.297 328 F HN 0.902 nan 8.300 nan 0.000 0.486 329 F N 1.407 121.209 119.950 -0.248 0.000 2.756 329 F HA -0.460 4.069 4.527 0.003 0.000 0.240 329 F C 1.500 177.314 175.800 0.023 0.000 1.487 329 F CA 1.695 59.584 58.000 -0.185 0.000 1.859 329 F CB -0.644 38.140 39.000 -0.360 0.000 1.319 329 F HN 0.375 nan 8.300 nan 0.000 0.230 330 D N -0.508 120.075 120.400 0.304 0.000 2.349 330 D HA 0.065 4.707 4.640 0.003 0.000 0.224 330 D C -0.245 176.036 176.300 -0.032 0.000 1.029 330 D CA 0.940 54.999 54.000 0.099 0.000 0.879 330 D CB -0.150 40.647 40.800 -0.004 0.000 0.906 330 D HN 0.190 nan 8.370 nan 0.000 0.528 331 Y N -0.154 120.229 120.300 0.139 0.000 2.496 331 Y HA 0.367 4.918 4.550 0.003 0.000 0.331 331 Y C 0.735 176.630 175.900 -0.009 0.000 1.140 331 Y CA -0.540 57.560 58.100 0.001 0.000 1.166 331 Y CB 1.768 40.175 38.460 -0.088 0.000 1.249 331 Y HN -0.408 nan 8.280 nan 0.000 0.479 332 T N 2.951 117.452 114.554 -0.089 0.000 2.841 332 T HA 0.540 4.891 4.350 0.003 0.000 0.283 332 T C -1.482 173.026 174.700 -0.320 0.000 1.000 332 T CA -0.639 61.438 62.100 -0.039 0.000 0.977 332 T CB 0.307 69.165 68.868 -0.018 0.000 0.979 332 T HN 0.238 nan 8.240 nan 0.000 0.446 333 F N 1.978 121.992 119.950 0.107 0.000 2.496 333 F HA 0.712 5.241 4.527 0.003 0.000 0.341 333 F C 0.240 176.055 175.800 0.025 0.000 1.134 333 F CA -0.902 57.138 58.000 0.066 0.000 0.968 333 F CB 1.363 40.396 39.000 0.055 0.000 1.205 333 F HN 0.665 nan 8.300 nan 0.000 0.436 334 A N 2.174 125.062 122.820 0.113 0.000 2.435 334 A HA 0.931 5.252 4.320 0.003 0.000 0.304 334 A C -0.652 176.945 177.584 0.022 0.000 1.064 334 A CA -0.534 51.534 52.037 0.052 0.000 0.727 334 A CB 1.714 20.720 19.000 0.010 0.000 1.284 334 A HN 0.799 nan 8.150 nan 0.000 0.415 335 S N -0.232 115.469 115.700 0.002 0.000 2.596 335 S HA 0.826 5.298 4.470 0.003 0.000 0.270 335 S C -1.332 173.246 174.600 -0.037 0.000 1.155 335 S CA -0.422 57.770 58.200 -0.013 0.000 0.827 335 S CB 1.327 64.531 63.200 0.006 0.000 1.130 335 S HN 2.178 nan 8.310 nan 0.000 0.467 336 V N 0.365 120.247 119.914 -0.053 0.000 3.048 336 V HA 0.847 4.968 4.120 0.003 0.000 0.303 336 V C 0.293 176.329 176.094 -0.097 0.000 1.214 336 V CA 1.074 63.325 62.300 -0.081 0.000 0.984 336 V CB 1.206 32.954 31.823 -0.125 0.000 1.054 336 V HN 2.609 nan 8.190 nan 0.000 0.430 337 G N 2.952 111.689 108.800 -0.105 0.000 2.500 337 G HA2 0.190 4.151 3.960 0.003 0.000 0.209 337 G HA3 0.190 4.151 3.960 0.003 0.000 0.209 337 G C -0.325 174.529 174.900 -0.077 0.000 1.283 337 G CA 0.113 45.128 45.100 -0.142 0.000 0.960 337 G HN 2.145 nan 8.290 nan 0.000 0.528 338 V N -1.313 118.458 119.914 -0.237 0.000 2.999 338 V HA 0.545 4.667 4.120 0.003 0.000 0.307 338 V C 0.927 176.932 176.094 -0.148 0.000 1.084 338 V CA 0.453 62.544 62.300 -0.348 0.000 1.155 338 V CB 0.507 32.080 31.823 -0.416 0.000 0.975 338 V HN 0.867 nan 8.190 nan 0.000 0.490 339 K N 3.536 123.910 120.400 -0.043 0.000 2.180 339 K HA 0.277 4.599 4.320 0.003 0.000 0.251 339 K C -1.721 174.799 176.600 -0.134 0.000 1.014 339 K CA -1.092 55.167 56.287 -0.047 0.000 0.913 339 K CB 0.345 32.855 32.500 0.017 0.000 1.008 339 K HN 0.455 nan 8.250 nan 0.000 0.490 340 P HA -0.248 nan 4.420 nan 0.000 0.216 340 P C 0.494 177.707 177.300 -0.145 0.000 1.153 340 P CA 1.669 64.657 63.100 -0.188 0.000 0.858 340 P CB -0.099 31.540 31.700 -0.101 0.000 0.789 341 N N -0.629 118.028 118.700 -0.071 0.000 2.520 341 N HA -0.122 4.620 4.740 0.003 0.000 0.185 341 N C 1.301 176.794 175.510 -0.028 0.000 1.068 341 N CA 0.528 53.556 53.050 -0.036 0.000 0.911 341 N CB -0.458 38.023 38.487 -0.010 0.000 0.961 341 N HN 0.216 nan 8.380 nan 0.000 0.446 342 E N 0.275 120.452 120.200 -0.039 0.000 2.447 342 E HA 0.114 4.466 4.350 0.003 0.000 0.195 342 E C 1.625 178.249 176.600 0.040 0.000 1.028 342 E CA -0.124 56.282 56.400 0.010 0.000 0.876 342 E CB 0.197 29.925 29.700 0.047 0.000 0.885 342 E HN 0.384 nan 8.360 nan 0.000 0.500 343 L N 1.640 122.797 121.223 -0.111 0.000 2.079 343 L HA -0.220 4.121 4.340 0.003 0.000 0.210 343 L C 2.357 179.289 176.870 0.103 0.000 1.081 343 L CA 1.400 56.109 54.840 -0.219 0.000 0.752 343 L CB -0.474 41.099 42.059 -0.811 0.000 0.896 343 L HN 0.147 nan 8.230 nan 0.000 0.433 344 K N -0.095 120.368 120.400 0.105 0.000 2.442 344 K HA -0.220 4.101 4.320 0.003 0.000 0.199 344 K C 1.552 178.192 176.600 0.066 0.000 1.044 344 K CA 1.197 57.579 56.287 0.159 0.000 0.941 344 K CB -0.304 32.245 32.500 0.081 0.000 0.759 344 K HN 0.452 nan 8.250 nan 0.000 0.472 345 Q N 0.026 119.801 119.800 -0.042 0.000 2.444 345 Q HA 0.106 4.447 4.340 0.003 0.000 0.206 345 Q C -0.597 175.042 176.000 -0.601 0.000 0.948 345 Q CA 0.312 55.909 55.803 -0.344 0.000 0.946 345 Q CB 0.052 28.479 28.738 -0.519 0.000 1.027 345 Q HN 0.239 nan 8.270 nan 0.000 0.513 346 F N -0.430 119.554 119.950 0.056 0.000 2.593 346 F HA 0.307 4.837 4.527 0.004 0.000 0.320 346 F C -0.100 175.790 175.800 0.149 0.000 1.060 346 F CA -1.462 56.587 58.000 0.082 0.000 0.940 346 F CB 1.202 40.239 39.000 0.063 0.000 1.268 346 F HN -0.251 nan 8.300 nan 0.000 0.475 347 D N 1.762 122.322 120.400 0.268 0.000 2.347 347 D HA 0.233 4.874 4.640 0.003 0.000 0.235 347 D C -0.939 175.453 176.300 0.153 0.000 1.149 347 D CA 0.313 54.378 54.000 0.109 0.000 0.850 347 D CB 0.836 41.668 40.800 0.054 0.000 1.061 347 D HN 0.498 nan 8.370 nan 0.000 0.487 348 Y N -0.531 119.772 120.300 0.005 0.000 2.638 348 Y HA 0.660 5.211 4.550 0.002 0.000 0.339 348 Y C -0.778 175.008 175.900 -0.190 0.000 1.084 348 Y CA -1.193 56.849 58.100 -0.097 0.000 1.068 348 Y CB 1.645 40.083 38.460 -0.036 0.000 1.294 348 Y HN -0.085 nan 8.280 nan 0.000 0.480 349 K N 1.957 122.197 120.400 -0.267 0.000 2.482 349 K HA 0.543 4.865 4.320 0.003 0.000 0.257 349 K C -1.588 174.876 176.600 -0.226 0.000 0.969 349 K CA -1.254 54.809 56.287 -0.373 0.000 0.842 349 K CB 2.574 34.699 32.500 -0.626 0.000 1.359 349 K HN 0.766 nan 8.250 nan 0.000 0.441 350 M N 2.745 122.283 119.600 -0.103 0.000 2.465 350 M HA 0.449 4.931 4.480 0.003 0.000 0.316 350 M C -1.777 174.469 176.300 -0.090 0.000 1.121 350 M CA -0.802 54.378 55.300 -0.201 0.000 0.934 350 M CB 1.696 34.113 32.600 -0.305 0.000 1.692 350 M HN 0.440 nan 8.290 nan 0.000 0.444 351 V N 4.232 124.102 119.914 -0.073 0.000 2.789 351 V HA 0.659 4.781 4.120 0.003 0.000 0.311 351 V C -0.775 175.296 176.094 -0.037 0.000 1.073 351 V CA -0.642 61.664 62.300 0.010 0.000 0.921 351 V CB 2.156 34.039 31.823 0.099 0.000 1.009 351 V HN 0.922 nan 8.190 nan 0.000 0.426 352 E N 2.500 122.703 120.200 0.006 0.000 2.433 352 E HA 0.844 5.196 4.350 0.003 0.000 0.278 352 E C -2.003 174.636 176.600 0.064 0.000 0.976 352 E CA -0.899 55.528 56.400 0.045 0.000 0.793 352 E CB 2.906 32.683 29.700 0.128 0.000 1.311 352 E HN 0.448 nan 8.360 nan 0.000 0.460 353 V N 0.566 120.540 119.914 0.100 0.000 2.932 353 V HA 0.560 4.682 4.120 0.003 0.000 0.307 353 V C -1.624 174.524 176.094 0.090 0.000 1.147 353 V CA -0.148 62.188 62.300 0.060 0.000 0.951 353 V CB 2.537 34.378 31.823 0.029 0.000 1.031 353 V HN 0.880 nan 8.190 nan 0.000 0.426 354 T N 6.222 120.783 114.554 0.011 0.000 2.809 354 T HA 0.647 4.999 4.350 0.003 0.000 0.284 354 T C -0.912 173.769 174.700 -0.032 0.000 0.992 354 T CA -0.245 61.851 62.100 -0.007 0.000 0.957 354 T CB 1.235 70.045 68.868 -0.096 0.000 0.942 354 T HN 0.853 nan 8.240 nan 0.000 0.439 355 Q N 1.537 121.320 119.800 -0.029 0.000 2.534 355 Q HA 0.624 4.966 4.340 0.003 0.000 0.290 355 Q C -0.303 175.683 176.000 -0.023 0.000 0.991 355 Q CA -0.936 54.825 55.803 -0.071 0.000 0.783 355 Q CB 1.562 30.191 28.738 -0.181 0.000 1.470 355 Q HN 0.803 nan 8.270 nan 0.000 0.406 356 G N 0.208 109.017 108.800 0.015 0.000 2.491 356 G HA2 0.312 4.274 3.960 0.003 0.000 0.238 356 G HA3 0.312 4.274 3.960 0.003 0.000 0.238 356 G C 0.704 175.676 174.900 0.120 0.000 1.277 356 G CA 0.355 45.472 45.100 0.029 0.000 0.851 356 G HN 0.735 nan 8.290 nan 0.000 0.573 357 A N 1.558 124.339 122.820 -0.066 0.000 2.019 357 A HA 0.094 4.416 4.320 0.003 0.000 0.219 357 A C 1.206 178.816 177.584 0.043 0.000 1.164 357 A CA 1.750 53.782 52.037 -0.008 0.000 0.644 357 A CB -0.549 18.406 19.000 -0.074 0.000 0.805 357 A HN 0.945 nan 8.150 nan 0.000 0.449 358 H N -4.124 114.951 119.070 0.008 0.000 3.048 358 H HA 0.689 5.246 4.556 0.002 0.000 0.296 358 H C 0.070 175.120 175.328 -0.463 0.000 1.508 358 H CA -0.752 55.150 56.048 -0.244 0.000 1.250 358 H CB 0.759 30.382 29.762 -0.232 0.000 1.896 358 H HN 0.143 nan 8.280 nan 0.000 0.604 359 A N 1.136 123.795 122.820 -0.268 0.000 2.580 359 A HA -0.110 4.211 4.320 0.003 0.000 0.244 359 A C 0.959 178.396 177.584 -0.246 0.000 1.045 359 A CA 0.068 51.824 52.037 -0.468 0.000 0.761 359 A CB -0.333 18.170 19.000 -0.829 0.000 0.962 359 A HN 0.720 nan 8.150 nan 0.000 0.512 360 N N 1.236 119.848 118.700 -0.148 0.000 2.205 360 N HA -0.220 4.522 4.740 0.003 0.000 0.186 360 N C 1.276 176.799 175.510 0.022 0.000 1.015 360 N CA 2.313 55.368 53.050 0.007 0.000 0.862 360 N CB -0.408 38.136 38.487 0.094 0.000 0.986 360 N HN 0.995 nan 8.380 nan 0.000 0.429 361 Y N -1.613 118.784 120.300 0.163 0.000 2.544 361 Y HA 0.199 4.751 4.550 0.003 0.000 0.286 361 Y C 0.495 176.475 175.900 0.134 0.000 1.141 361 Y CA -0.830 57.344 58.100 0.122 0.000 1.299 361 Y CB -0.997 37.524 38.460 0.103 0.000 1.030 361 Y HN -0.087 nan 8.280 nan 0.000 0.543 362 Y N 4.042 124.287 120.300 -0.091 0.000 2.336 362 Y HA 0.426 4.979 4.550 0.005 0.000 0.335 362 Y C -2.156 173.790 175.900 0.076 0.000 1.046 362 Y CA -3.504 54.590 58.100 -0.010 0.000 1.198 362 Y CB 0.581 38.902 38.460 -0.233 0.000 1.182 362 Y HN -0.045 nan 8.280 nan 0.000 0.502 363 P HA -0.008 nan 4.420 nan 0.000 0.271 363 P C 0.257 177.541 177.300 -0.026 0.000 1.212 363 P CA 1.793 64.734 63.100 -0.264 0.000 0.788 363 P CB 0.390 31.835 31.700 -0.425 0.000 0.865 364 G N -0.584 108.224 108.800 0.013 0.000 2.296 364 G HA2 -0.303 3.659 3.960 0.003 0.000 0.282 364 G HA3 -0.303 3.659 3.960 0.003 0.000 0.282 364 G C 0.397 175.409 174.900 0.187 0.000 1.014 364 G CA 0.193 45.343 45.100 0.083 0.000 0.812 364 G HN 0.666 nan 8.290 nan 0.000 0.508 365 N N 0.288 119.075 118.700 0.145 0.000 2.483 365 N HA 0.620 5.362 4.740 0.003 0.000 0.269 365 N C 0.151 175.580 175.510 -0.135 0.000 1.209 365 N CA 0.405 53.348 53.050 -0.178 0.000 0.969 365 N CB 1.020 39.392 38.487 -0.192 0.000 1.173 365 N HN 0.704 nan 8.380 nan 0.000 0.475 366 S N 0.696 116.278 115.700 -0.197 0.000 2.533 366 S HA 0.550 5.022 4.470 0.003 0.000 0.271 366 S C -3.121 171.418 174.600 -0.102 0.000 1.143 366 S CA -1.283 56.843 58.200 -0.122 0.000 0.891 366 S CB 2.190 65.304 63.200 -0.144 0.000 1.105 366 S HN 0.435 nan 8.310 nan 0.000 0.468 367 P HA 0.298 nan 4.420 nan 0.000 0.271 367 P C -1.033 176.272 177.300 0.009 0.000 1.226 367 P CA -0.330 62.760 63.100 -0.016 0.000 0.765 367 P CB 0.674 32.377 31.700 0.004 0.000 0.835 368 L N 4.421 125.653 121.223 0.016 0.000 2.296 368 L HA 0.378 4.720 4.340 0.003 0.000 0.286 368 L C -0.383 176.549 176.870 0.102 0.000 1.023 368 L CA -0.664 54.202 54.840 0.042 0.000 0.812 368 L CB 0.750 42.823 42.059 0.023 0.000 1.223 368 L HN 0.449 nan 8.230 nan 0.000 0.421 369 H N 5.523 124.591 119.070 -0.004 0.000 2.556 369 H HA 0.489 5.047 4.556 0.003 0.000 0.310 369 H C -1.526 173.797 175.328 -0.009 0.000 1.057 369 H CA -0.967 55.078 56.048 -0.004 0.000 1.264 369 H CB 1.395 31.161 29.762 0.008 0.000 1.404 369 H HN 0.619 nan 8.280 nan 0.000 0.462 370 L N 6.142 127.416 121.223 0.085 0.000 2.333 370 L HA 0.435 4.777 4.340 0.003 0.000 0.280 370 L C -0.973 175.843 176.870 -0.091 0.000 1.004 370 L CA -0.533 54.272 54.840 -0.059 0.000 0.820 370 L CB 1.442 43.495 42.059 -0.010 0.000 1.247 370 L HN 0.694 nan 8.230 nan 0.000 0.416 371 R N 3.988 124.375 120.500 -0.190 0.000 2.621 371 R HA 0.854 5.196 4.340 0.003 0.000 0.292 371 R C -2.016 174.191 176.300 -0.154 0.000 0.969 371 R CA -0.630 55.355 56.100 -0.191 0.000 0.887 371 R CB 1.965 32.098 30.300 -0.278 0.000 1.180 371 R HN 0.537 nan 8.270 nan 0.000 0.450 372 V N 4.685 124.494 119.914 -0.174 0.000 2.638 372 V HA 0.426 4.548 4.120 0.003 0.000 0.306 372 V C -1.371 174.652 176.094 -0.119 0.000 1.052 372 V CA -0.752 61.502 62.300 -0.076 0.000 0.885 372 V CB 1.829 33.648 31.823 -0.006 0.000 0.999 372 V HN 0.683 nan 8.190 nan 0.000 0.424 373 Y N 4.653 124.956 120.300 0.005 0.000 2.360 373 Y HA 0.717 5.268 4.550 0.002 0.000 0.337 373 Y C -0.172 175.748 175.900 0.032 0.000 1.039 373 Y CA -0.601 57.483 58.100 -0.028 0.000 1.109 373 Y CB 1.700 40.049 38.460 -0.186 0.000 1.201 373 Y HN 0.728 nan 8.280 nan 0.000 0.458 374 Y N -0.828 119.558 120.300 0.143 0.000 2.581 374 Y HA 0.520 5.073 4.550 0.006 0.000 0.345 374 Y C -1.060 174.894 175.900 0.090 0.000 1.036 374 Y CA -1.810 56.324 58.100 0.058 0.000 1.042 374 Y CB 1.132 39.608 38.460 0.027 0.000 1.289 374 Y HN 0.463 nan 8.280 nan 0.000 0.471 375 D N 1.647 122.163 120.400 0.193 0.000 2.348 375 D HA 0.063 4.705 4.640 0.003 0.000 0.253 375 D C 1.119 177.559 176.300 0.234 0.000 1.161 375 D CA 0.600 54.687 54.000 0.146 0.000 0.876 375 D CB 1.781 42.633 40.800 0.088 0.000 1.160 375 D HN 0.869 nan 8.370 nan 0.000 0.459 376 T N -0.124 114.520 114.554 0.150 0.000 2.995 376 T HA -0.152 4.200 4.350 0.003 0.000 0.269 376 T C 1.817 176.602 174.700 0.143 0.000 1.091 376 T CA 1.150 63.350 62.100 0.167 0.000 1.128 376 T CB -0.160 68.751 68.868 0.072 0.000 0.891 376 T HN 0.314 nan 8.240 nan 0.000 0.492 377 S N 2.831 118.604 115.700 0.122 0.000 2.453 377 S HA -0.080 4.392 4.470 0.003 0.000 0.231 377 S C 1.534 176.184 174.600 0.083 0.000 1.005 377 S CA 0.954 59.210 58.200 0.092 0.000 0.949 377 S CB -0.482 62.770 63.200 0.088 0.000 0.774 377 S HN 0.787 nan 8.310 nan 0.000 0.510 378 N N -0.665 118.093 118.700 0.097 0.000 2.036 378 N HA 0.184 4.925 4.740 0.003 0.000 0.228 378 N C 0.054 175.602 175.510 0.063 0.000 1.368 378 N CA -0.209 52.882 53.050 0.068 0.000 0.846 378 N CB 0.056 38.577 38.487 0.057 0.000 1.145 378 N HN 0.092 nan 8.380 nan 0.000 0.502 379 R N -0.703 119.863 120.500 0.109 0.000 3.989 379 R HA -0.147 4.195 4.340 0.003 0.000 0.377 379 R C -0.674 175.650 176.300 0.041 0.000 1.158 379 R CA 0.698 56.838 56.100 0.066 0.000 1.035 379 R CB -2.384 27.883 30.300 -0.055 0.000 1.557 379 R HN 0.515 nan 8.270 nan 0.000 0.551 380 Q N 0.763 120.608 119.800 0.074 0.000 2.327 380 Q HA 0.313 4.655 4.340 0.003 0.000 0.254 380 Q C 0.861 176.904 176.000 0.072 0.000 0.952 380 Q CA -0.184 55.646 55.803 0.045 0.000 0.884 380 Q CB 0.681 29.436 28.738 0.029 0.000 1.224 380 Q HN 0.243 nan 8.270 nan 0.000 0.422 381 I N 3.087 123.686 120.570 0.049 0.000 2.533 381 I HA -0.099 4.073 4.170 0.003 0.000 0.284 381 I C 1.291 177.438 176.117 0.049 0.000 1.109 381 I CA 0.182 61.517 61.300 0.059 0.000 1.412 381 I CB 0.415 38.419 38.000 0.006 0.000 1.396 381 I HN 0.481 nan 8.210 nan 0.000 0.543 382 L N 5.643 126.862 121.223 -0.008 0.000 2.388 382 L HA 0.296 4.638 4.340 0.003 0.000 0.209 382 L C 0.888 177.717 176.870 -0.070 0.000 1.061 382 L CA 0.251 55.004 54.840 -0.144 0.000 0.834 382 L CB 0.111 41.918 42.059 -0.421 0.000 1.029 382 L HN 0.593 nan 8.230 nan 0.000 0.473 383 R N -0.145 120.334 120.500 -0.034 0.000 2.664 383 R HA 0.673 5.015 4.340 0.003 0.000 0.266 383 R C -2.152 174.195 176.300 0.079 0.000 1.046 383 R CA -0.302 55.781 56.100 -0.028 0.000 0.885 383 R CB 1.964 32.179 30.300 -0.141 0.000 1.254 383 R HN -0.071 nan 8.270 nan 0.000 0.465 384 A N 1.692 124.527 122.820 0.025 0.000 2.515 384 A HA 0.900 5.222 4.320 0.003 0.000 0.298 384 A C -1.667 175.918 177.584 0.001 0.000 1.059 384 A CA -0.203 51.844 52.037 0.016 0.000 0.698 384 A CB 2.060 21.033 19.000 -0.045 0.000 1.289 384 A HN 0.928 nan 8.150 nan 0.000 0.404 385 A N 0.265 123.074 122.820 -0.019 0.000 2.486 385 A HA 0.952 5.274 4.320 0.003 0.000 0.300 385 A C -0.514 177.011 177.584 -0.098 0.000 1.048 385 A CA 0.070 52.086 52.037 -0.036 0.000 0.696 385 A CB 1.463 20.462 19.000 -0.002 0.000 1.278 385 A HN 2.561 nan 8.150 nan 0.000 0.405 386 A N 1.023 123.799 122.820 -0.073 0.000 2.455 386 A HA 0.757 5.078 4.320 0.003 0.000 0.300 386 A C -1.369 176.173 177.584 -0.070 0.000 1.040 386 A CA -0.482 51.503 52.037 -0.086 0.000 0.697 386 A CB 1.569 20.535 19.000 -0.057 0.000 1.265 386 A HN 1.532 nan 8.150 nan 0.000 0.407 387 V N 1.144 121.013 119.914 -0.074 0.000 2.686 387 V HA 0.918 5.039 4.120 0.003 0.000 0.306 387 V C 0.378 176.451 176.094 -0.036 0.000 1.065 387 V CA 0.418 62.639 62.300 -0.131 0.000 0.894 387 V CB 1.767 33.528 31.823 -0.103 0.000 1.004 387 V HN 1.877 nan 8.190 nan 0.000 0.424 388 G N 3.174 111.937 108.800 -0.061 0.000 2.338 388 G HA2 0.309 4.271 3.960 0.003 0.000 0.295 388 G HA3 0.309 4.271 3.960 0.003 0.000 0.295 388 G C -0.322 174.463 174.900 -0.192 0.000 1.461 388 G CA -0.630 44.463 45.100 -0.013 0.000 0.817 388 G HN 0.506 nan 8.290 nan 0.000 0.556 389 K N -0.672 119.493 120.400 -0.392 0.000 2.217 389 K HA 0.050 4.372 4.320 0.003 0.000 0.202 389 K C 0.765 177.249 176.600 -0.193 0.000 1.051 389 K CA 1.160 57.185 56.287 -0.437 0.000 0.952 389 K CB 0.391 32.594 32.500 -0.495 0.000 0.736 389 K HN 0.560 nan 8.250 nan 0.000 0.453 390 E N -1.194 118.928 120.200 -0.129 0.000 2.331 390 E HA 0.280 4.632 4.350 0.003 0.000 0.275 390 E C -0.244 176.342 176.600 -0.024 0.000 0.895 390 E CA -0.161 56.206 56.400 -0.055 0.000 0.753 390 E CB 1.728 31.410 29.700 -0.031 0.000 1.216 390 E HN 0.141 nan 8.360 nan 0.000 0.434 391 G N 2.293 111.097 108.800 0.007 0.000 2.184 391 G HA2 -0.391 3.571 3.960 0.003 0.000 0.264 391 G HA3 -0.391 3.571 3.960 0.003 0.000 0.264 391 G C 0.885 175.792 174.900 0.013 0.000 0.975 391 G CA 0.765 45.883 45.100 0.029 0.000 0.642 391 G HN 0.790 nan 8.290 nan 0.000 0.536 392 A N 1.027 123.841 122.820 -0.011 0.000 1.929 392 A HA 0.116 4.438 4.320 0.003 0.000 0.216 392 A C 2.181 179.754 177.584 -0.019 0.000 1.176 392 A CA 2.169 54.194 52.037 -0.021 0.000 0.628 392 A CB -0.373 18.602 19.000 -0.043 0.000 0.816 392 A HN 0.753 nan 8.150 nan 0.000 0.444 393 D N 0.370 120.763 120.400 -0.011 0.000 2.144 393 D HA -0.228 4.413 4.640 0.003 0.000 0.199 393 D C 1.761 178.049 176.300 -0.019 0.000 0.984 393 D CA 1.662 55.653 54.000 -0.014 0.000 0.834 393 D CB -0.556 40.240 40.800 -0.006 0.000 0.955 393 D HN 0.549 nan 8.370 nan 0.000 0.465 394 K N 0.286 120.685 120.400 -0.001 0.000 2.026 394 K HA -0.120 4.202 4.320 0.003 0.000 0.208 394 K C 2.228 178.814 176.600 -0.023 0.000 1.048 394 K CA 0.822 57.112 56.287 0.005 0.000 0.929 394 K CB 0.186 32.714 32.500 0.046 0.000 0.713 394 K HN -0.151 nan 8.250 nan 0.000 0.439 395 R N 0.768 121.254 120.500 -0.022 0.000 2.081 395 R HA -0.036 4.306 4.340 0.003 0.000 0.235 395 R C 2.200 178.441 176.300 -0.099 0.000 1.131 395 R CA 0.919 56.983 56.100 -0.060 0.000 0.960 395 R CB -0.785 29.495 30.300 -0.034 0.000 0.856 395 R HN 0.325 nan 8.270 nan 0.000 0.436 396 I N 1.191 121.715 120.570 -0.078 0.000 2.353 396 I HA -0.179 3.993 4.170 0.003 0.000 0.248 396 I C 1.278 177.327 176.117 -0.114 0.000 1.119 396 I CA 1.180 62.425 61.300 -0.092 0.000 1.417 396 I CB -0.941 37.017 38.000 -0.070 0.000 1.078 396 I HN 0.048 nan 8.210 nan 0.000 0.421 397 D N 0.717 121.057 120.400 -0.101 0.000 2.144 397 D HA -0.101 4.541 4.640 0.003 0.000 0.200 397 D C 2.437 178.656 176.300 -0.136 0.000 0.978 397 D CA 0.840 54.774 54.000 -0.111 0.000 0.833 397 D CB 0.002 40.755 40.800 -0.078 0.000 0.961 397 D HN 0.092 nan 8.370 nan 0.000 0.470 398 V N 0.822 120.639 119.914 -0.162 0.000 2.343 398 V HA -0.193 3.929 4.120 0.003 0.000 0.247 398 V C 2.542 178.476 176.094 -0.267 0.000 1.051 398 V CA 1.090 63.239 62.300 -0.252 0.000 1.036 398 V CB -0.342 31.220 31.823 -0.436 0.000 0.654 398 V HN 0.207 nan 8.190 nan 0.000 0.451 399 L N -0.313 120.771 121.223 -0.232 0.000 2.156 399 L HA -0.113 4.229 4.340 0.003 0.000 0.208 399 L C 2.674 179.436 176.870 -0.179 0.000 1.095 399 L CA 1.490 56.209 54.840 -0.201 0.000 0.770 399 L CB -0.562 41.398 42.059 -0.165 0.000 0.914 399 L HN 0.377 nan 8.230 nan 0.000 0.439 400 S N 0.114 115.708 115.700 -0.176 0.000 2.368 400 S HA -0.257 4.215 4.470 0.003 0.000 0.225 400 S C 2.012 176.509 174.600 -0.170 0.000 1.030 400 S CA 1.646 59.733 58.200 -0.189 0.000 0.999 400 S CB -0.128 62.952 63.200 -0.201 0.000 0.844 400 S HN 0.322 nan 8.310 nan 0.000 0.459 401 M N 1.809 121.319 119.600 -0.149 0.000 2.175 401 M HA 0.167 4.649 4.480 0.003 0.000 0.264 401 M C 1.932 178.169 176.300 -0.106 0.000 1.063 401 M CA 1.616 56.848 55.300 -0.113 0.000 1.119 401 M CB -0.974 31.570 32.600 -0.092 0.000 1.377 401 M HN 0.334 nan 8.290 nan 0.000 0.415 402 A N -0.009 122.731 122.820 -0.133 0.000 1.902 402 A HA -0.169 4.153 4.320 0.003 0.000 0.217 402 A C 2.169 179.696 177.584 -0.094 0.000 1.181 402 A CA 2.101 54.071 52.037 -0.113 0.000 0.623 402 A CB -0.718 18.196 19.000 -0.144 0.000 0.818 402 A HN 0.618 nan 8.150 nan 0.000 0.443 403 M N -1.378 118.149 119.600 -0.120 0.000 2.229 403 M HA -0.057 4.425 4.480 0.003 0.000 0.264 403 M C 2.375 178.625 176.300 -0.084 0.000 1.063 403 M CA 1.621 56.851 55.300 -0.117 0.000 1.114 403 M CB -0.327 32.138 32.600 -0.225 0.000 1.387 403 M HN 0.562 nan 8.290 nan 0.000 0.420 404 M N 0.240 119.784 119.600 -0.094 0.000 2.213 404 M HA -0.161 4.321 4.480 0.003 0.000 0.263 404 M C 0.740 177.022 176.300 -0.031 0.000 1.062 404 M CA 1.470 56.732 55.300 -0.064 0.000 1.105 404 M CB -0.031 32.526 32.600 -0.072 0.000 1.385 404 M HN 0.230 nan 8.290 nan 0.000 0.417 405 N N 0.583 119.263 118.700 -0.033 0.000 2.276 405 N HA 0.005 4.747 4.740 0.003 0.000 0.212 405 N C -0.439 175.065 175.510 -0.011 0.000 1.127 405 N CA 0.137 53.176 53.050 -0.018 0.000 0.834 405 N CB 0.473 38.949 38.487 -0.020 0.000 1.014 405 N HN 0.320 nan 8.380 nan 0.000 0.491 406 Q N 0.249 120.046 119.800 -0.006 0.000 2.451 406 Q HA -0.201 4.141 4.340 0.003 0.000 0.305 406 Q C -0.513 175.482 176.000 -0.008 0.000 1.345 406 Q CA 0.481 56.287 55.803 0.005 0.000 0.854 406 Q CB -1.790 26.955 28.738 0.012 0.000 1.162 406 Q HN 0.367 nan 8.270 nan 0.000 0.440 407 L N 0.523 121.732 121.223 -0.023 0.000 2.395 407 L HA 0.336 4.677 4.340 0.003 0.000 0.269 407 L C 1.052 177.899 176.870 -0.039 0.000 1.133 407 L CA 0.561 55.380 54.840 -0.034 0.000 0.812 407 L CB 1.134 43.163 42.059 -0.049 0.000 1.125 407 L HN 0.311 nan 8.230 nan 0.000 0.452 408 T N 0.508 115.032 114.554 -0.051 0.000 2.902 408 T HA 0.224 4.576 4.350 0.003 0.000 0.280 408 T C 1.085 175.716 174.700 -0.114 0.000 0.992 408 T CA -0.190 61.867 62.100 -0.071 0.000 1.015 408 T CB 1.225 70.047 68.868 -0.077 0.000 1.044 408 T HN 0.434 nan 8.240 nan 0.000 0.520 409 V N 0.867 120.676 119.914 -0.175 0.000 2.490 409 V HA -0.150 3.972 4.120 0.003 0.000 0.250 409 V C 1.925 177.882 176.094 -0.227 0.000 1.061 409 V CA 2.193 64.357 62.300 -0.227 0.000 1.064 409 V CB -0.876 30.690 31.823 -0.427 0.000 0.670 409 V HN 0.914 nan 8.190 nan 0.000 0.461 410 D N -0.386 119.877 120.400 -0.228 0.000 2.178 410 D HA -0.168 4.474 4.640 0.003 0.000 0.202 410 D C 1.928 178.131 176.300 -0.162 0.000 0.974 410 D CA 1.340 55.225 54.000 -0.192 0.000 0.841 410 D CB -0.105 40.601 40.800 -0.157 0.000 0.953 410 D HN 0.626 nan 8.370 nan 0.000 0.478 411 E N 0.443 120.568 120.200 -0.124 0.000 2.409 411 E HA -0.031 4.320 4.350 0.003 0.000 0.198 411 E C 2.089 178.636 176.600 -0.088 0.000 1.024 411 E CA -0.063 56.282 56.400 -0.092 0.000 0.861 411 E CB 0.017 29.681 29.700 -0.060 0.000 0.788 411 E HN 0.302 nan 8.360 nan 0.000 0.521 412 L N 0.790 121.943 121.223 -0.117 0.000 2.265 412 L HA -0.137 4.205 4.340 0.003 0.000 0.215 412 L C 2.612 179.417 176.870 -0.108 0.000 1.117 412 L CA 1.340 56.129 54.840 -0.086 0.000 0.782 412 L CB -0.787 41.207 42.059 -0.108 0.000 0.914 412 L HN 0.292 nan 8.230 nan 0.000 0.441 413 T N -3.642 110.747 114.554 -0.276 0.000 3.007 413 T HA -0.159 4.193 4.350 0.003 0.000 0.270 413 T C 1.384 175.972 174.700 -0.187 0.000 1.107 413 T CA 0.982 62.790 62.100 -0.487 0.000 1.118 413 T CB -0.185 68.211 68.868 -0.787 0.000 0.889 413 T HN 0.452 nan 8.240 nan 0.000 0.506 414 E N 0.137 120.289 120.200 -0.079 0.000 2.474 414 E HA 0.203 4.555 4.350 0.003 0.000 0.194 414 E C 0.038 176.662 176.600 0.040 0.000 1.041 414 E CA -0.508 55.883 56.400 -0.016 0.000 0.874 414 E CB -0.008 29.684 29.700 -0.013 0.000 0.914 414 E HN 0.591 nan 8.360 nan 0.000 0.498 415 F N 3.063 122.975 119.950 -0.063 0.000 2.571 415 F HA -0.010 4.515 4.527 -0.003 0.000 0.384 415 F C 0.328 176.120 175.800 -0.012 0.000 1.058 415 F CA -0.395 57.582 58.000 -0.037 0.000 1.200 415 F CB 0.391 39.366 39.000 -0.041 0.000 1.077 415 F HN -0.220 nan 8.300 nan 0.000 0.558 416 E N 6.908 126.750 120.200 -0.597 0.000 2.014 416 E HA 0.318 4.670 4.350 0.003 0.000 0.275 416 E C -0.960 175.097 176.600 -0.905 0.000 0.997 416 E CA -0.638 55.426 56.400 -0.560 0.000 0.804 416 E CB 0.912 30.466 29.700 -0.243 0.000 1.090 416 E HN 0.654 nan 8.360 nan 0.000 0.401 417 V N 3.592 122.934 119.914 -0.954 0.000 3.003 417 V HA 0.433 4.555 4.120 0.003 0.000 0.305 417 V C -0.109 175.859 176.094 -0.210 0.000 1.078 417 V CA -0.022 61.890 62.300 -0.647 0.000 1.083 417 V CB 1.297 32.963 31.823 -0.261 0.000 1.039 417 V HN 0.774 nan 8.190 nan 0.000 0.481 418 A N 5.846 128.615 122.820 -0.085 0.000 2.343 418 A HA 0.482 4.803 4.320 0.003 0.000 0.305 418 A C -0.899 176.695 177.584 0.016 0.000 1.308 418 A CA -0.190 51.808 52.037 -0.065 0.000 0.949 418 A CB -0.322 18.605 19.000 -0.123 0.000 1.148 418 A HN 0.957 nan 8.150 nan 0.000 0.545 419 Y N 2.706 122.970 120.300 -0.060 0.000 2.335 419 Y HA 0.610 5.161 4.550 0.001 0.000 0.338 419 Y C -0.120 175.791 175.900 0.019 0.000 0.977 419 Y CA -0.515 57.582 58.100 -0.005 0.000 1.114 419 Y CB 1.265 39.721 38.460 -0.005 0.000 1.182 419 Y HN 0.933 nan 8.280 nan 0.000 0.463 420 A N 6.630 128.832 122.820 -1.031 0.000 2.594 420 A HA 0.545 4.867 4.320 0.003 0.000 0.295 420 A C -2.555 174.464 177.584 -0.941 0.000 1.071 420 A CA -1.710 49.770 52.037 -0.929 0.000 0.685 420 A CB 1.260 20.121 19.000 -0.233 0.000 1.285 420 A HN 0.482 nan 8.150 nan 0.000 0.405 421 P HA -0.146 nan 4.420 nan 0.000 0.218 421 P C -1.577 175.129 177.300 -0.990 0.000 1.154 421 P CA 2.087 64.837 63.100 -0.584 0.000 0.872 421 P CB -0.605 30.926 31.700 -0.281 0.000 0.790 422 P HA -0.078 nan 4.420 nan 0.000 0.233 422 P C 0.582 177.224 177.300 -1.096 0.000 1.167 422 P CA 1.282 63.404 63.100 -1.631 0.000 0.770 422 P CB -0.356 30.397 31.700 -1.577 0.000 0.837 423 Y N -1.652 118.450 120.300 -0.330 0.000 2.581 423 Y HA 0.198 4.751 4.550 0.005 0.000 0.271 423 Y C 1.558 177.460 175.900 0.004 0.000 1.100 423 Y CA 0.381 58.409 58.100 -0.121 0.000 1.281 423 Y CB 0.353 38.733 38.460 -0.133 0.000 1.237 423 Y HN -0.037 nan 8.280 nan 0.000 0.514 424 S N -1.768 114.025 115.700 0.153 0.000 3.047 424 S HA 0.461 4.933 4.470 0.003 0.000 0.308 424 S C -1.715 172.960 174.600 0.125 0.000 1.245 424 S CA -0.944 57.390 58.200 0.223 0.000 1.109 424 S CB 1.745 65.134 63.200 0.315 0.000 1.417 424 S HN 0.085 nan 8.310 nan 0.000 0.555 425 H N 0.001 119.218 119.070 0.245 0.000 2.865 425 H HA 0.586 5.144 4.556 0.002 0.000 0.372 425 H C -2.353 172.776 175.328 -0.331 0.000 1.173 425 H CA -1.568 54.449 56.048 -0.052 0.000 1.147 425 H CB 1.521 31.259 29.762 -0.038 0.000 1.805 425 H HN 0.302 nan 8.280 nan 0.000 0.553 426 P HA -0.135 nan 4.420 nan 0.000 0.216 426 P C -0.430 176.794 177.300 -0.126 0.000 1.150 426 P CA 1.543 64.371 63.100 -0.453 0.000 0.837 426 P CB 0.367 31.820 31.700 -0.412 0.000 0.786 427 K N 0.404 120.782 120.400 -0.038 0.000 2.404 427 K HA 0.173 4.494 4.320 0.003 0.000 0.257 427 K C -0.517 176.141 176.600 0.096 0.000 1.026 427 K CA -0.528 55.797 56.287 0.064 0.000 0.951 427 K CB 0.676 33.210 32.500 0.057 0.000 1.203 427 K HN -0.020 nan 8.250 nan 0.000 0.446 428 D N 1.714 122.198 120.400 0.141 0.000 2.363 428 D HA -0.006 4.636 4.640 0.003 0.000 0.240 428 D C 1.240 177.625 176.300 0.141 0.000 1.236 428 D CA -0.202 53.914 54.000 0.193 0.000 0.927 428 D CB 0.877 41.842 40.800 0.276 0.000 1.150 428 D HN 0.194 nan 8.370 nan 0.000 0.458 429 L N 1.543 122.836 121.223 0.117 0.000 2.081 429 L HA -0.156 4.186 4.340 0.003 0.000 0.212 429 L C 2.240 179.153 176.870 0.071 0.000 1.080 429 L CA 1.376 56.253 54.840 0.061 0.000 0.754 429 L CB -0.497 41.593 42.059 0.051 0.000 0.893 429 L HN 0.583 nan 8.230 nan 0.000 0.433 430 I N -0.648 119.984 120.570 0.103 0.000 2.226 430 I HA -0.320 3.852 4.170 0.003 0.000 0.245 430 I C 2.005 178.169 176.117 0.078 0.000 1.100 430 I CA 1.552 62.885 61.300 0.056 0.000 1.374 430 I CB -0.413 37.578 38.000 -0.015 0.000 1.057 430 I HN 0.398 nan 8.210 nan 0.000 0.413 431 N N 0.263 119.057 118.700 0.156 0.000 2.120 431 N HA -0.164 4.578 4.740 0.003 0.000 0.188 431 N C 1.830 177.381 175.510 0.067 0.000 1.024 431 N CA 1.114 54.208 53.050 0.074 0.000 0.852 431 N CB -0.078 38.516 38.487 0.180 0.000 1.003 431 N HN 0.166 nan 8.380 nan 0.000 0.424 432 M N 0.574 120.272 119.600 0.163 0.000 2.159 432 M HA -0.079 4.403 4.480 0.003 0.000 0.263 432 M C 1.834 178.193 176.300 0.099 0.000 1.063 432 M CA 0.974 56.386 55.300 0.188 0.000 1.110 432 M CB -0.817 31.840 32.600 0.094 0.000 1.374 432 M HN 0.207 nan 8.290 nan 0.000 0.411 433 I N -0.032 120.558 120.570 0.033 0.000 2.208 433 I HA -0.195 3.976 4.170 0.003 0.000 0.245 433 I C 2.526 178.619 176.117 -0.040 0.000 1.097 433 I CA 1.723 63.024 61.300 0.001 0.000 1.363 433 I CB -1.902 36.085 38.000 -0.022 0.000 1.051 433 I HN 0.269 nan 8.210 nan 0.000 0.413 434 G N -0.451 108.281 108.800 -0.112 0.000 2.418 434 G HA2 -0.261 3.700 3.960 0.003 0.000 0.217 434 G HA3 -0.261 3.700 3.960 0.003 0.000 0.217 434 G C 1.691 176.474 174.900 -0.195 0.000 1.158 434 G CA 0.461 45.434 45.100 -0.212 0.000 0.771 434 G HN 0.336 nan 8.290 nan 0.000 0.545 435 Y N 0.725 121.012 120.300 -0.022 0.000 2.242 435 Y HA 0.023 4.576 4.550 0.005 0.000 0.291 435 Y C 2.810 178.699 175.900 -0.018 0.000 1.137 435 Y CA 1.223 59.311 58.100 -0.020 0.000 1.181 435 Y CB 0.140 38.591 38.460 -0.016 0.000 0.989 435 Y HN 0.102 nan 8.280 nan 0.000 0.527 436 K N 0.097 120.577 120.400 0.133 0.000 2.432 436 K HA 0.051 4.373 4.320 0.003 0.000 0.196 436 K C 1.869 178.504 176.600 0.059 0.000 1.038 436 K CA 0.349 56.686 56.287 0.083 0.000 0.986 436 K CB -0.051 32.489 32.500 0.067 0.000 0.782 436 K HN 0.208 nan 8.250 nan 0.000 0.485 437 A N 2.152 124.984 122.820 0.019 0.000 2.728 437 A HA -0.162 4.160 4.320 0.003 0.000 0.179 437 A C 0.669 178.279 177.584 0.044 0.000 1.066 437 A CA 1.068 53.103 52.037 -0.004 0.000 0.950 437 A CB -0.438 18.436 19.000 -0.210 0.000 0.840 437 A HN 0.259 nan 8.150 nan 0.000 0.565 438 K N 0.000 120.392 120.400 -0.014 0.000 2.780 438 K HA 0.000 4.322 4.320 0.003 0.000 0.191 438 K CA 0.000 56.308 56.287 0.034 0.000 0.838 438 K CB 0.000 32.523 32.500 0.039 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543