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 1e4e_1_B DATA FIRST_RESID 2 DATA SEQUENCE NRIKVAILFG GCSEEHDVSV KSAIEIAANI NKEKYEPLYI GITKSGVWKM DATA SEQUENCE cEKPCAEWEN ENcYSAVLSP DKKMHGLLVK KNHEYEINHV DVAFSALHGK DATA SEQUENCE SGEDGSIQGL FELSGIPFVG CDIQSSAICM DKSLTYIVAK NAGIATPAFW DATA SEQUENCE VINKDDRPVA ATFTYPVFVK PARSGSSFGV KKVNSADELD YAIESARQYD DATA SEQUENCE SKILIEQAVS GCEVGCAVLG NSAALVVGEV DQIRLQYGIF RIHQEVEPEK DATA SEQUENCE GSENAVITVP ADLSAEERGR IQETVKKIYK TLGCRGLARV DMFLQDRGRI DATA SEQUENCE VLNEVNTLPG FTSYSRYPRM MAAAGISLPE LIDRLIVLAL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.496 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 R N 1.348 121.840 120.500 -0.014 0.000 2.539 3 R HA 0.418 4.758 4.340 0.001 0.000 0.275 3 R C 0.009 176.326 176.300 0.027 0.000 1.077 3 R CA -0.437 55.651 56.100 -0.019 0.000 1.097 3 R CB 1.101 31.399 30.300 -0.002 0.000 1.018 3 R HN 0.467 nan 8.270 nan 0.000 0.483 4 I N 2.900 123.495 120.570 0.042 0.000 2.471 4 I HA 0.011 4.181 4.170 0.001 0.000 0.286 4 I C 0.325 176.559 176.117 0.195 0.000 1.079 4 I CA 0.244 61.630 61.300 0.144 0.000 1.398 4 I CB 0.589 38.715 38.000 0.210 0.000 1.403 4 I HN 0.246 nan 8.210 nan 0.000 0.530 5 K N 5.836 126.325 120.400 0.149 0.000 2.273 5 K HA 0.326 4.647 4.320 0.001 0.000 0.287 5 K C -0.984 175.652 176.600 0.059 0.000 1.089 5 K CA -0.299 56.050 56.287 0.103 0.000 0.909 5 K CB 0.846 33.413 32.500 0.111 0.000 1.123 5 K HN 0.325 nan 8.250 nan 0.000 0.473 6 V N 3.300 123.222 119.914 0.013 0.000 2.318 6 V HA 0.266 4.387 4.120 0.001 0.000 0.271 6 V C 0.227 176.250 176.094 -0.118 0.000 1.030 6 V CA -1.086 61.176 62.300 -0.063 0.000 0.844 6 V CB 0.923 32.664 31.823 -0.136 0.000 1.015 6 V HN 0.804 nan 8.190 nan 0.000 0.460 7 A N 6.775 129.541 122.820 -0.090 0.000 2.454 7 A HA 0.644 4.964 4.320 0.001 0.000 0.260 7 A C -0.197 177.339 177.584 -0.080 0.000 1.106 7 A CA 0.035 52.023 52.037 -0.082 0.000 0.780 7 A CB -0.148 18.840 19.000 -0.020 0.000 1.044 7 A HN 0.805 nan 8.150 nan 0.000 0.498 8 I N 3.747 124.244 120.570 -0.122 0.000 2.390 8 I HA 0.210 4.380 4.170 0.001 0.000 0.283 8 I C -0.983 175.151 176.117 0.029 0.000 1.016 8 I CA -0.495 60.747 61.300 -0.096 0.000 1.151 8 I CB 1.349 39.238 38.000 -0.186 0.000 1.293 8 I HN 0.436 nan 8.210 nan 0.000 0.458 9 L N 7.944 129.165 121.223 -0.005 0.000 2.307 9 L HA 0.593 4.933 4.340 0.001 0.000 0.282 9 L C -0.418 176.390 176.870 -0.104 0.000 1.051 9 L CA -0.080 54.690 54.840 -0.117 0.000 0.804 9 L CB 0.937 42.896 42.059 -0.166 0.000 1.197 9 L HN 0.460 nan 8.230 nan 0.000 0.431 10 F N 0.132 119.796 119.950 -0.477 0.000 2.741 10 F HA 0.885 5.413 4.527 0.001 0.000 0.313 10 F C 0.423 175.824 175.800 -0.664 0.000 1.153 10 F CA -0.280 57.392 58.000 -0.546 0.000 0.931 10 F CB 0.947 39.624 39.000 -0.538 0.000 1.335 10 F HN 0.728 nan 8.300 nan 0.000 0.460 11 G N 0.533 108.979 108.800 -0.590 0.000 2.972 11 G HA2 0.451 4.412 3.960 0.001 0.000 0.265 11 G HA3 0.451 4.412 3.960 0.001 0.000 0.265 11 G C 0.774 175.356 174.900 -0.529 0.000 1.506 11 G CA 0.862 45.425 45.100 -0.894 0.000 1.016 11 G HN 3.214 nan 8.290 nan 0.000 0.563 12 G N -2.147 106.488 108.800 -0.274 0.000 2.662 12 G HA2 0.271 4.231 3.960 0.001 0.000 0.686 12 G HA3 0.271 4.231 3.960 0.001 0.000 0.686 12 G C 0.464 175.423 174.900 0.097 0.000 1.271 12 G CA 0.653 45.674 45.100 -0.131 0.000 0.816 12 G HN 2.375 nan 8.290 nan 0.000 0.608 13 C N 2.054 121.367 119.300 0.021 0.000 2.210 13 C HA 0.788 5.249 4.460 0.001 0.000 0.377 13 C C 0.801 175.799 174.990 0.014 0.000 1.037 13 C CA 0.733 59.770 59.018 0.033 0.000 1.405 13 C CB -1.741 26.012 27.740 0.023 0.000 1.802 13 C HN 1.933 nan 8.230 nan 0.000 0.495 14 S N 3.624 119.341 115.700 0.029 0.000 2.579 14 S HA 0.193 4.664 4.470 0.001 0.000 0.290 14 S C 0.644 175.228 174.600 -0.026 0.000 1.123 14 S CA -0.197 58.001 58.200 -0.003 0.000 0.894 14 S CB 0.812 64.011 63.200 -0.003 0.000 1.095 14 S HN 0.810 nan 8.310 nan 0.000 0.450 15 E N 2.831 122.946 120.200 -0.143 0.000 2.333 15 E HA -0.199 4.152 4.350 0.001 0.000 0.200 15 E C 0.541 176.959 176.600 -0.304 0.000 1.010 15 E CA 1.519 57.696 56.400 -0.371 0.000 0.841 15 E CB -0.189 29.053 29.700 -0.764 0.000 0.757 15 E HN 0.825 nan 8.360 nan 0.000 0.508 16 E N -0.287 119.874 120.200 -0.064 0.000 2.444 16 E HA -0.005 4.346 4.350 0.001 0.000 0.191 16 E C 1.255 177.944 176.600 0.150 0.000 1.041 16 E CA -0.049 56.424 56.400 0.121 0.000 0.883 16 E CB -0.206 29.579 29.700 0.142 0.000 1.024 16 E HN 0.451 nan 8.360 nan 0.000 0.470 17 H N 1.916 121.000 119.070 0.023 0.000 2.337 17 H HA -0.238 4.318 4.556 0.001 0.000 0.288 17 H C 1.427 176.806 175.328 0.085 0.000 1.117 17 H CA 2.445 58.514 56.048 0.036 0.000 1.205 17 H CB 0.309 30.093 29.762 0.037 0.000 1.353 17 H HN 0.105 nan 8.280 nan 0.000 0.480 18 D N -0.586 119.984 120.400 0.283 0.000 2.162 18 D HA -0.096 4.545 4.640 0.001 0.000 0.203 18 D C 2.483 178.853 176.300 0.117 0.000 0.967 18 D CA 1.110 55.251 54.000 0.235 0.000 0.840 18 D CB -0.260 40.694 40.800 0.257 0.000 0.972 18 D HN 0.309 nan 8.370 nan 0.000 0.482 19 V N 1.009 120.971 119.914 0.079 0.000 2.332 19 V HA -0.240 3.881 4.120 0.001 0.000 0.248 19 V C 2.632 178.771 176.094 0.074 0.000 1.055 19 V CA 1.914 64.188 62.300 -0.045 0.000 1.038 19 V CB -0.616 31.028 31.823 -0.298 0.000 0.651 19 V HN 0.201 nan 8.190 nan 0.000 0.450 20 S N -0.332 115.424 115.700 0.092 0.000 2.368 20 S HA -0.173 4.298 4.470 0.001 0.000 0.225 20 S C 2.003 176.518 174.600 -0.140 0.000 1.030 20 S CA 1.924 60.049 58.200 -0.125 0.000 0.999 20 S CB -0.235 62.789 63.200 -0.294 0.000 0.844 20 S HN 0.334 nan 8.310 nan 0.000 0.459 21 V N 1.973 121.828 119.914 -0.098 0.000 2.287 21 V HA -0.172 3.949 4.120 0.001 0.000 0.248 21 V C 2.546 178.559 176.094 -0.135 0.000 1.053 21 V CA 2.135 64.384 62.300 -0.086 0.000 1.027 21 V CB -0.645 31.225 31.823 0.077 0.000 0.646 21 V HN 0.498 nan 8.190 nan 0.000 0.447 22 K N -0.123 120.253 120.400 -0.040 0.000 2.097 22 K HA -0.108 4.212 4.320 0.001 0.000 0.205 22 K C 2.424 178.981 176.600 -0.073 0.000 1.050 22 K CA 1.497 57.761 56.287 -0.038 0.000 0.938 22 K CB -0.299 32.219 32.500 0.031 0.000 0.718 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 S N 1.056 116.736 115.700 -0.034 0.000 2.370 23 S HA -0.180 4.291 4.470 0.001 0.000 0.226 23 S C 2.100 176.605 174.600 -0.159 0.000 1.033 23 S CA 1.380 59.589 58.200 0.015 0.000 1.011 23 S CB -0.207 63.102 63.200 0.183 0.000 0.852 23 S HN 0.451 nan 8.310 nan 0.000 0.457 24 A N 0.835 123.475 122.820 -0.301 0.000 1.969 24 A HA 0.056 4.377 4.320 0.001 0.000 0.218 24 A C 2.012 179.301 177.584 -0.493 0.000 1.169 24 A CA 0.891 52.634 52.037 -0.492 0.000 0.635 24 A CB -0.521 18.008 19.000 -0.785 0.000 0.810 24 A HN 0.500 nan 8.150 nan 0.000 0.445 25 I N -0.283 120.057 120.570 -0.384 0.000 2.353 25 I HA -0.147 4.023 4.170 0.001 0.000 0.248 25 I C 2.124 178.112 176.117 -0.213 0.000 1.119 25 I CA 0.898 62.005 61.300 -0.322 0.000 1.417 25 I CB -0.157 37.713 38.000 -0.217 0.000 1.078 25 I HN 0.290 nan 8.210 nan 0.000 0.421 26 E N 0.718 120.829 120.200 -0.148 0.000 2.152 26 E HA -0.120 4.231 4.350 0.001 0.000 0.192 26 E C 2.238 178.772 176.600 -0.111 0.000 0.983 26 E CA 1.055 57.406 56.400 -0.083 0.000 0.818 26 E CB -0.148 29.547 29.700 -0.007 0.000 0.758 26 E HN 0.495 nan 8.360 nan 0.000 0.467 27 I N 1.761 122.208 120.570 -0.206 0.000 2.142 27 I HA -0.262 3.909 4.170 0.001 0.000 0.240 27 I C 2.576 178.594 176.117 -0.166 0.000 1.078 27 I CA 1.279 62.419 61.300 -0.267 0.000 1.343 27 I CB -0.456 37.226 38.000 -0.530 0.000 1.046 27 I HN 0.002 nan 8.210 nan 0.000 0.405 28 A N 0.682 123.396 122.820 -0.176 0.000 1.915 28 A HA -0.307 4.014 4.320 0.001 0.000 0.220 28 A C 2.367 179.911 177.584 -0.066 0.000 1.198 28 A CA 2.354 54.333 52.037 -0.096 0.000 0.647 28 A CB -1.184 17.579 19.000 -0.395 0.000 0.825 28 A HN 0.477 nan 8.150 nan 0.000 0.456 29 A N -1.571 121.193 122.820 -0.094 0.000 2.239 29 A HA 0.045 4.366 4.320 0.001 0.000 0.209 29 A C 1.391 178.968 177.584 -0.012 0.000 1.171 29 A CA 1.520 53.529 52.037 -0.048 0.000 0.768 29 A CB -0.483 18.488 19.000 -0.049 0.000 0.790 29 A HN 0.660 nan 8.150 nan 0.000 0.478 30 N N -1.845 116.850 118.700 -0.008 0.000 2.166 30 N HA 0.243 4.984 4.740 0.001 0.000 0.222 30 N C 0.118 175.651 175.510 0.038 0.000 1.282 30 N CA -0.336 52.726 53.050 0.019 0.000 0.890 30 N CB 0.526 39.028 38.487 0.026 0.000 1.114 30 N HN 0.477 nan 8.380 nan 0.000 0.494 31 I N 1.405 121.992 120.570 0.028 0.000 2.692 31 I HA 0.022 4.193 4.170 0.001 0.000 0.284 31 I C -0.014 176.177 176.117 0.124 0.000 1.159 31 I CA -0.218 61.123 61.300 0.067 0.000 1.423 31 I CB 0.493 38.505 38.000 0.020 0.000 1.380 31 I HN 0.116 nan 8.210 nan 0.000 0.580 32 N N 6.677 125.491 118.700 0.190 0.000 2.416 32 N HA 0.000 4.741 4.740 0.001 0.000 0.271 32 N C 0.243 175.843 175.510 0.151 0.000 1.245 32 N CA 0.415 53.555 53.050 0.151 0.000 0.940 32 N CB 0.546 39.111 38.487 0.130 0.000 1.175 32 N HN 0.531 nan 8.380 nan 0.000 0.483 33 K N 2.301 122.758 120.400 0.095 0.000 2.486 33 K HA 0.002 4.322 4.320 0.001 0.000 0.194 33 K C 0.753 177.373 176.600 0.033 0.000 1.033 33 K CA 0.578 56.913 56.287 0.080 0.000 1.004 33 K CB 0.433 32.976 32.500 0.071 0.000 0.798 33 K HN 0.600 nan 8.250 nan 0.000 0.495 34 E N 0.855 121.059 120.200 0.006 0.000 2.299 34 E HA -0.105 4.246 4.350 0.001 0.000 0.193 34 E C 1.776 178.325 176.600 -0.086 0.000 0.998 34 E CA 0.753 57.136 56.400 -0.028 0.000 0.851 34 E CB 0.278 29.964 29.700 -0.024 0.000 0.795 34 E HN 0.154 nan 8.360 nan 0.000 0.492 35 K N -0.543 119.765 120.400 -0.154 0.000 2.370 35 K HA 0.068 4.388 4.320 0.001 0.000 0.194 35 K C -0.558 175.738 176.600 -0.506 0.000 1.070 35 K CA 0.199 56.257 56.287 -0.382 0.000 0.998 35 K CB 0.591 32.754 32.500 -0.563 0.000 0.911 35 K HN -0.085 nan 8.250 nan 0.000 0.533 36 Y N 0.754 121.058 120.300 0.006 0.000 2.512 36 Y HA 0.319 4.869 4.550 0.001 0.000 0.348 36 Y C -1.108 174.787 175.900 -0.009 0.000 0.990 36 Y CA -1.419 56.680 58.100 -0.001 0.000 1.033 36 Y CB 2.055 40.514 38.460 -0.002 0.000 1.259 36 Y HN -0.036 nan 8.280 nan 0.000 0.461 37 E N 5.178 125.471 120.200 0.155 0.000 2.149 37 E HA 0.394 4.745 4.350 0.001 0.000 0.255 37 E C -2.914 173.689 176.600 0.004 0.000 0.888 37 E CA -2.376 54.065 56.400 0.067 0.000 0.742 37 E CB 1.247 30.979 29.700 0.054 0.000 1.164 37 E HN 0.200 nan 8.360 nan 0.000 0.422 38 P HA 0.171 nan 4.420 nan 0.000 0.285 38 P C -0.718 176.334 177.300 -0.413 0.000 1.259 38 P CA -0.257 62.656 63.100 -0.312 0.000 0.794 38 P CB 0.917 32.333 31.700 -0.473 0.000 0.940 39 L N 4.286 125.274 121.223 -0.392 0.000 2.298 39 L HA 0.365 4.705 4.340 0.001 0.000 0.284 39 L C -0.219 176.439 176.870 -0.354 0.000 1.013 39 L CA -0.946 53.745 54.840 -0.248 0.000 0.824 39 L CB 0.512 42.527 42.059 -0.073 0.000 1.221 39 L HN 0.327 nan 8.230 nan 0.000 0.418 40 Y N 4.069 124.402 120.300 0.056 0.000 2.452 40 Y HA 0.272 4.823 4.550 0.001 0.000 0.348 40 Y C 0.364 176.336 175.900 0.119 0.000 0.985 40 Y CA -0.661 57.499 58.100 0.100 0.000 1.214 40 Y CB 0.619 39.138 38.460 0.098 0.000 1.136 40 Y HN 0.321 nan 8.280 nan 0.000 0.523 41 I N 4.110 124.768 120.570 0.147 0.000 2.310 41 I HA 0.252 4.423 4.170 0.001 0.000 0.287 41 I C 0.873 176.624 176.117 -0.609 0.000 1.073 41 I CA -0.678 60.572 61.300 -0.082 0.000 1.216 41 I CB 0.387 38.355 38.000 -0.054 0.000 1.415 41 I HN 0.679 nan 8.210 nan 0.000 0.480 42 G N 7.035 115.283 108.800 -0.920 0.000 2.390 42 G HA2 0.583 4.544 3.960 0.001 0.000 0.270 42 G HA3 0.583 4.544 3.960 0.001 0.000 0.270 42 G C -0.225 174.012 174.900 -1.104 0.000 1.211 42 G CA -0.405 43.417 45.100 -2.130 0.000 0.842 42 G HN 0.520 nan 8.290 nan 0.000 0.519 43 I N 2.299 122.240 120.570 -1.048 0.000 2.355 43 I HA 0.198 4.369 4.170 0.001 0.000 0.288 43 I C 1.159 177.287 176.117 0.017 0.000 0.999 43 I CA -0.731 60.266 61.300 -0.506 0.000 1.163 43 I CB 1.721 39.274 38.000 -0.746 0.000 1.316 43 I HN 0.644 nan 8.210 nan 0.000 0.454 44 T N 2.594 117.325 114.554 0.295 0.000 2.680 44 T HA 0.129 4.479 4.350 0.001 0.000 0.314 44 T C 1.040 175.858 174.700 0.195 0.000 1.045 44 T CA -0.240 62.076 62.100 0.360 0.000 1.025 44 T CB 0.909 69.866 68.868 0.149 0.000 1.000 44 T HN 0.560 nan 8.240 nan 0.000 0.535 45 K N 0.391 120.815 120.400 0.040 0.000 2.283 45 K HA -0.036 4.285 4.320 0.001 0.000 0.202 45 K C 2.212 178.803 176.600 -0.015 0.000 1.048 45 K CA 1.279 57.519 56.287 -0.078 0.000 0.948 45 K CB -0.177 32.153 32.500 -0.284 0.000 0.742 45 K HN 0.765 nan 8.250 nan 0.000 0.458 46 S N -0.560 115.145 115.700 0.007 0.000 2.597 46 S HA 0.174 4.645 4.470 0.001 0.000 0.224 46 S C 1.019 175.653 174.600 0.056 0.000 0.955 46 S CA 0.244 58.454 58.200 0.018 0.000 0.933 46 S CB 0.362 63.565 63.200 0.004 0.000 0.788 46 S HN 0.383 nan 8.310 nan 0.000 0.488 47 G N 0.302 109.150 108.800 0.080 0.000 2.149 47 G HA2 -0.201 3.759 3.960 0.001 0.000 0.235 47 G HA3 -0.201 3.759 3.960 0.001 0.000 0.235 47 G C -0.135 174.900 174.900 0.226 0.000 1.018 47 G CA -0.029 45.148 45.100 0.128 0.000 0.728 47 G HN 0.694 nan 8.290 nan 0.000 0.508 48 V N 0.169 120.202 119.914 0.198 0.000 2.481 48 V HA 0.657 4.778 4.120 0.001 0.000 0.286 48 V C 0.161 176.453 176.094 0.331 0.000 1.042 48 V CA -0.740 61.716 62.300 0.260 0.000 0.928 48 V CB 1.067 32.987 31.823 0.161 0.000 0.986 48 V HN 0.282 nan 8.190 nan 0.000 0.462 49 W N 4.307 125.646 121.300 0.066 0.000 2.361 49 W HA 0.641 5.301 4.660 0.001 0.000 0.309 49 W C 0.173 176.761 176.519 0.114 0.000 1.122 49 W CA -0.789 56.592 57.345 0.061 0.000 1.208 49 W CB 0.669 30.148 29.460 0.031 0.000 1.246 49 W HN 0.352 nan 8.180 nan 0.000 0.490 50 K N 3.017 123.589 120.400 0.287 0.000 2.427 50 K HA 0.494 4.814 4.320 0.001 0.000 0.252 50 K C -0.794 175.935 176.600 0.215 0.000 0.931 50 K CA -1.153 55.302 56.287 0.279 0.000 0.793 50 K CB 2.586 35.278 32.500 0.320 0.000 1.211 50 K HN 0.444 nan 8.250 nan 0.000 0.426 51 M N 3.172 122.902 119.600 0.217 0.000 2.180 51 M HA 0.318 4.798 4.480 0.001 0.000 0.358 51 M C -1.104 175.217 176.300 0.035 0.000 1.233 51 M CA -0.011 55.387 55.300 0.164 0.000 1.114 51 M CB 0.431 33.189 32.600 0.262 0.000 1.594 51 M HN 0.732 nan 8.290 nan 0.000 0.467 52 c N 2.589 121.273 118.600 0.140 0.000 3.119 52 c HA 0.380 4.950 4.570 0.001 0.000 0.359 52 c C 1.567 175.751 174.090 0.157 0.000 1.486 52 c CA -0.686 55.717 56.329 0.123 0.000 1.556 52 c CB 1.827 44.508 42.510 0.285 0.000 2.063 52 c HN 0.965 nan 8.230 nan 0.000 0.454 53 E N 0.497 120.767 120.200 0.117 0.000 2.051 53 E HA -0.019 4.332 4.350 0.001 0.000 0.189 53 E C 0.138 176.821 176.600 0.137 0.000 0.979 53 E CA 1.062 57.532 56.400 0.117 0.000 0.803 53 E CB 0.223 29.955 29.700 0.054 0.000 0.761 53 E HN 0.703 nan 8.360 nan 0.000 0.451 54 K N -0.333 120.057 120.400 -0.016 0.000 2.579 54 K HA 0.433 4.753 4.320 0.001 0.000 0.284 54 K C -3.103 173.229 176.600 -0.446 0.000 0.990 54 K CA -1.847 54.194 56.287 -0.410 0.000 0.880 54 K CB 1.671 33.985 32.500 -0.310 0.000 1.488 54 K HN -0.271 nan 8.250 nan 0.000 0.425 55 P HA 0.286 nan 4.420 nan 0.000 0.279 55 P C -0.667 176.395 177.300 -0.396 0.000 1.239 55 P CA -0.366 62.219 63.100 -0.859 0.000 0.789 55 P CB 0.534 31.367 31.700 -1.444 0.000 0.933 56 C N -0.934 118.297 119.300 -0.116 0.000 3.231 56 C HA 0.701 5.161 4.460 0.001 0.000 0.343 56 C C 1.437 176.538 174.990 0.186 0.000 1.349 56 C CA -0.270 58.752 59.018 0.008 0.000 1.209 56 C CB 0.898 28.646 27.740 0.014 0.000 1.475 56 C HN 0.530 nan 8.230 nan 0.000 0.460 57 A N -0.727 122.176 122.820 0.138 0.000 2.067 57 A HA 0.373 4.694 4.320 0.001 0.000 0.219 57 A C 1.507 179.176 177.584 0.143 0.000 1.158 57 A CA 2.222 54.370 52.037 0.185 0.000 0.661 57 A CB -0.738 18.335 19.000 0.122 0.000 0.801 57 A HN 1.739 nan 8.150 nan 0.000 0.452 58 E N 0.405 120.661 120.200 0.094 0.000 2.405 58 E HA 0.215 4.565 4.350 0.001 0.000 0.214 58 E C 0.978 177.594 176.600 0.027 0.000 1.101 58 E CA -0.069 56.338 56.400 0.012 0.000 1.254 58 E CB -1.463 28.233 29.700 -0.006 0.000 1.240 58 E HN 0.873 nan 8.360 nan 0.000 0.439 59 W N -0.379 120.954 121.300 0.056 0.000 2.374 59 W HA 0.021 4.681 4.660 0.001 0.000 0.288 59 W C 0.418 176.976 176.519 0.064 0.000 1.218 59 W CA 0.635 58.029 57.345 0.080 0.000 1.245 59 W CB -0.144 29.449 29.460 0.223 0.000 1.126 59 W HN 0.355 nan 8.180 nan 0.000 0.545 60 E N 2.821 122.605 120.200 -0.693 0.000 2.217 60 E HA 0.090 4.440 4.350 0.001 0.000 0.279 60 E C -0.426 176.013 176.600 -0.268 0.000 1.068 60 E CA -0.059 55.947 56.400 -0.656 0.000 0.882 60 E CB 0.189 29.314 29.700 -0.958 0.000 1.039 60 E HN 0.291 nan 8.360 nan 0.000 0.418 61 N N 1.322 119.938 118.700 -0.139 0.000 2.710 61 N HA -0.026 4.715 4.740 0.001 0.000 0.257 61 N C 0.202 175.682 175.510 -0.051 0.000 1.327 61 N CA -0.689 52.315 53.050 -0.075 0.000 0.861 61 N CB 0.834 39.297 38.487 -0.039 0.000 1.532 61 N HN 0.331 nan 8.380 nan 0.000 0.499 62 E N 0.314 120.492 120.200 -0.036 0.000 2.130 62 E HA -0.291 4.059 4.350 0.001 0.000 0.196 62 E C 0.659 177.250 176.600 -0.015 0.000 0.998 62 E CA 1.371 57.761 56.400 -0.017 0.000 0.806 62 E CB -0.134 29.558 29.700 -0.013 0.000 0.738 62 E HN 0.569 nan 8.360 nan 0.000 0.459 63 N N 0.001 118.682 118.700 -0.033 0.000 2.364 63 N HA -0.094 4.647 4.740 0.001 0.000 0.183 63 N C 0.224 175.604 175.510 -0.217 0.000 1.022 63 N CA 0.619 53.627 53.050 -0.070 0.000 0.883 63 N CB -0.136 38.318 38.487 -0.056 0.000 0.965 63 N HN 0.206 nan 8.380 nan 0.000 0.438 64 c N 0.858 119.359 118.600 -0.165 0.000 2.705 64 c HA 0.247 4.818 4.570 0.001 0.000 0.365 64 c C 0.052 174.010 174.090 -0.220 0.000 1.353 64 c CA -0.392 55.785 56.329 -0.253 0.000 2.339 64 c CB -0.768 41.733 42.510 -0.015 0.000 2.576 64 c HN 0.417 nan 8.230 nan 0.000 0.716 65 Y N -1.575 118.783 120.300 0.096 0.000 2.656 65 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 65 Y C -0.223 175.739 175.900 0.104 0.000 1.179 65 Y CA -1.588 56.551 58.100 0.064 0.000 1.050 65 Y CB -0.087 38.379 38.460 0.010 0.000 1.308 65 Y HN 0.550 nan 8.280 nan 0.000 0.456 66 S N 1.040 116.936 115.700 0.325 0.000 2.575 66 S HA 0.520 4.991 4.470 0.001 0.000 0.295 66 S C -0.225 174.595 174.600 0.367 0.000 1.267 66 S CA 0.532 58.916 58.200 0.307 0.000 1.074 66 S CB -0.798 62.563 63.200 0.269 0.000 0.829 66 S HN 1.576 nan 8.310 nan 0.000 0.497 67 A N 4.944 127.985 122.820 0.368 0.000 2.550 67 A HA 0.554 4.875 4.320 0.001 0.000 0.282 67 A C -0.419 177.350 177.584 0.307 0.000 1.071 67 A CA -0.543 51.697 52.037 0.339 0.000 0.838 67 A CB 0.620 19.833 19.000 0.354 0.000 1.361 67 A HN 1.446 nan 8.150 nan 0.000 0.408 68 V N 0.433 120.420 119.914 0.122 0.000 2.994 68 V HA 0.810 4.931 4.120 0.001 0.000 0.318 68 V C 0.095 176.140 176.094 -0.082 0.000 1.085 68 V CA -1.169 61.060 62.300 -0.118 0.000 0.998 68 V CB 1.595 33.118 31.823 -0.500 0.000 1.063 68 V HN 0.789 nan 8.190 nan 0.000 0.447 69 L N 2.628 123.737 121.223 -0.190 0.000 2.360 69 L HA 0.433 4.773 4.340 0.001 0.000 0.276 69 L C 0.773 177.532 176.870 -0.186 0.000 1.121 69 L CA 0.666 55.479 54.840 -0.044 0.000 0.845 69 L CB 1.387 43.554 42.059 0.180 0.000 1.143 69 L HN 1.029 nan 8.230 nan 0.000 0.452 70 S N 5.187 120.825 115.700 -0.102 0.000 2.586 70 S HA 0.453 4.923 4.470 0.001 0.000 0.274 70 S C -1.662 172.888 174.600 -0.084 0.000 1.281 70 S CA -1.376 56.755 58.200 -0.116 0.000 1.035 70 S CB 1.163 64.320 63.200 -0.072 0.000 0.962 70 S HN 0.502 nan 8.310 nan 0.000 0.512 71 P HA 0.053 nan 4.420 nan 0.000 0.231 71 P C -0.045 177.234 177.300 -0.036 0.000 1.168 71 P CA 0.291 63.353 63.100 -0.063 0.000 0.779 71 P CB -0.134 31.520 31.700 -0.076 0.000 0.844 72 D N 0.746 121.127 120.400 -0.031 0.000 2.371 72 D HA -0.005 4.636 4.640 0.001 0.000 0.256 72 D C 0.913 177.225 176.300 0.020 0.000 1.193 72 D CA 0.120 54.115 54.000 -0.008 0.000 0.881 72 D CB 0.969 41.763 40.800 -0.010 0.000 1.143 72 D HN -0.028 nan 8.370 nan 0.000 0.473 73 K N 3.139 123.558 120.400 0.032 0.000 2.097 73 K HA -0.140 4.180 4.320 0.001 0.000 0.205 73 K C 1.869 178.534 176.600 0.108 0.000 1.050 73 K CA 0.755 57.081 56.287 0.065 0.000 0.938 73 K CB 0.229 32.767 32.500 0.062 0.000 0.718 73 K HN 0.349 nan 8.250 nan 0.000 0.442 74 K N 1.002 121.449 120.400 0.079 0.000 2.097 74 K HA -0.068 4.253 4.320 0.001 0.000 0.205 74 K C 2.070 178.735 176.600 0.110 0.000 1.050 74 K CA 1.086 57.423 56.287 0.084 0.000 0.938 74 K CB 0.081 32.610 32.500 0.049 0.000 0.718 74 K HN 0.056 nan 8.250 nan 0.000 0.442 75 M N -0.919 118.736 119.600 0.092 0.000 2.117 75 M HA -0.150 4.330 4.480 0.001 0.000 0.262 75 M C 0.542 176.951 176.300 0.183 0.000 1.065 75 M CA 1.530 56.894 55.300 0.106 0.000 1.114 75 M CB -0.662 31.971 32.600 0.056 0.000 1.361 75 M HN 0.321 nan 8.290 nan 0.000 0.408 76 H N 0.806 119.884 119.070 0.013 0.000 2.527 76 H HA -0.134 4.423 4.556 0.001 0.000 0.321 76 H C -0.038 175.224 175.328 -0.111 0.000 1.092 76 H CA 0.326 56.357 56.048 -0.029 0.000 1.118 76 H CB -0.969 28.799 29.762 0.009 0.000 1.536 76 H HN 0.624 nan 8.280 nan 0.000 0.407 77 G N -0.799 108.007 108.800 0.010 0.000 2.364 77 G HA2 0.396 4.357 3.960 0.001 0.000 0.286 77 G HA3 0.396 4.357 3.960 0.001 0.000 0.286 77 G C -1.257 173.657 174.900 0.024 0.000 1.241 77 G CA -0.527 44.576 45.100 0.004 0.000 0.887 77 G HN 0.269 nan 8.290 nan 0.000 0.484 78 L N -0.195 121.061 121.223 0.054 0.000 2.352 78 L HA 0.717 5.057 4.340 0.001 0.000 0.269 78 L C -0.435 176.475 176.870 0.068 0.000 1.034 78 L CA -0.801 54.081 54.840 0.071 0.000 0.806 78 L CB 1.722 43.852 42.059 0.117 0.000 1.244 78 L HN 0.321 nan 8.230 nan 0.000 0.447 79 L N 2.261 123.521 121.223 0.062 0.000 2.318 79 L HA 0.501 4.842 4.340 0.001 0.000 0.277 79 L C -0.923 176.087 176.870 0.233 0.000 1.008 79 L CA -0.399 54.496 54.840 0.091 0.000 0.846 79 L CB 1.608 43.638 42.059 -0.049 0.000 1.220 79 L HN 0.247 nan 8.230 nan 0.000 0.423 80 V N 3.091 123.146 119.914 0.235 0.000 2.581 80 V HA 0.391 4.511 4.120 0.001 0.000 0.303 80 V C -0.069 176.005 176.094 -0.033 0.000 1.041 80 V CA -0.882 61.517 62.300 0.165 0.000 0.907 80 V CB 2.081 33.941 31.823 0.062 0.000 0.994 80 V HN 0.536 nan 8.190 nan 0.000 0.442 81 K N 3.686 123.920 120.400 -0.277 0.000 2.419 81 K HA 0.374 4.694 4.320 0.001 0.000 0.244 81 K C 0.730 176.947 176.600 -0.637 0.000 1.045 81 K CA -0.406 55.515 56.287 -0.609 0.000 1.004 81 K CB 0.599 32.523 32.500 -0.959 0.000 1.376 81 K HN 0.739 nan 8.250 nan 0.000 0.460 82 K N 0.826 120.800 120.400 -0.709 0.000 2.214 82 K HA -0.018 4.303 4.320 0.001 0.000 0.201 82 K C 1.160 177.495 176.600 -0.441 0.000 1.049 82 K CA 0.216 55.934 56.287 -0.948 0.000 0.978 82 K CB -0.015 31.985 32.500 -0.833 0.000 0.842 82 K HN 0.245 nan 8.250 nan 0.000 0.474 83 N N 1.086 119.572 118.700 -0.357 0.000 2.525 83 N HA -0.027 4.714 4.740 0.001 0.000 0.270 83 N C 0.972 176.192 175.510 -0.484 0.000 1.324 83 N CA 0.475 53.328 53.050 -0.327 0.000 0.849 83 N CB -0.071 38.291 38.487 -0.208 0.000 1.130 83 N HN 0.052 nan 8.380 nan 0.000 0.417 84 H N -1.783 117.221 119.070 -0.109 0.000 2.551 84 H HA 0.421 4.978 4.556 0.001 0.000 0.271 84 H C -0.399 174.847 175.328 -0.137 0.000 0.984 84 H CA 0.622 56.608 56.048 -0.104 0.000 1.164 84 H CB -0.088 29.642 29.762 -0.055 0.000 1.437 84 H HN 0.534 nan 8.280 nan 0.000 0.550 85 E N 0.319 120.421 120.200 -0.164 0.000 2.266 85 E HA 0.374 4.724 4.350 0.001 0.000 0.268 85 E C -1.453 175.032 176.600 -0.191 0.000 0.879 85 E CA -1.032 55.297 56.400 -0.118 0.000 0.762 85 E CB 0.734 30.424 29.700 -0.017 0.000 1.199 85 E HN 0.280 nan 8.360 nan 0.000 0.422 86 Y N 1.961 122.241 120.300 -0.034 0.000 2.569 86 Y HA 0.235 4.786 4.550 0.001 0.000 0.332 86 Y C 1.177 177.057 175.900 -0.035 0.000 1.120 86 Y CA 0.571 58.648 58.100 -0.039 0.000 1.416 86 Y CB 0.713 39.159 38.460 -0.025 0.000 1.210 86 Y HN 0.711 nan 8.280 nan 0.000 0.528 87 E N 3.315 123.574 120.200 0.098 0.000 2.299 87 E HA 0.514 4.865 4.350 0.001 0.000 0.265 87 E C -1.333 175.316 176.600 0.081 0.000 0.911 87 E CA -0.891 55.549 56.400 0.066 0.000 0.789 87 E CB 1.843 31.551 29.700 0.013 0.000 1.246 87 E HN 0.549 nan 8.360 nan 0.000 0.427 88 I N 2.251 122.862 120.570 0.067 0.000 2.325 88 I HA 0.174 4.345 4.170 0.001 0.000 0.291 88 I C -0.591 175.574 176.117 0.081 0.000 1.019 88 I CA -0.333 61.010 61.300 0.071 0.000 1.302 88 I CB 0.524 38.562 38.000 0.064 0.000 1.401 88 I HN 0.452 nan 8.210 nan 0.000 0.485 89 N N 4.165 122.920 118.700 0.093 0.000 2.407 89 N HA 0.230 4.971 4.740 0.001 0.000 0.277 89 N C -0.597 174.995 175.510 0.137 0.000 0.995 89 N CA -0.791 52.326 53.050 0.112 0.000 0.903 89 N CB 0.976 39.523 38.487 0.100 0.000 1.218 89 N HN 0.511 nan 8.380 nan 0.000 0.487 90 H N 1.361 120.473 119.070 0.069 0.000 3.064 90 H HA 0.116 4.672 4.556 0.001 0.000 0.329 90 H C -0.775 174.623 175.328 0.115 0.000 1.020 90 H CA 0.500 56.605 56.048 0.095 0.000 1.402 90 H CB 0.461 30.253 29.762 0.049 0.000 1.379 90 H HN 0.123 nan 8.280 nan 0.000 0.594 91 V N 5.873 125.538 119.914 -0.414 0.000 2.588 91 V HA 0.079 4.200 4.120 0.001 0.000 0.304 91 V C 0.327 176.278 176.094 -0.240 0.000 1.042 91 V CA -0.664 61.518 62.300 -0.196 0.000 0.877 91 V CB 2.017 33.770 31.823 -0.116 0.000 0.996 91 V HN 0.926 nan 8.190 nan 0.000 0.425 92 D N 1.884 122.286 120.400 0.003 0.000 2.183 92 D HA 0.073 4.714 4.640 0.001 0.000 0.205 92 D C 0.327 176.678 176.300 0.085 0.000 0.962 92 D CA 1.373 55.458 54.000 0.142 0.000 0.849 92 D CB 1.291 42.197 40.800 0.177 0.000 0.978 92 D HN 0.312 nan 8.370 nan 0.000 0.488 93 V N -0.722 119.188 119.914 -0.008 0.000 3.147 93 V HA 0.634 4.755 4.120 0.001 0.000 0.299 93 V C -1.965 174.046 176.094 -0.138 0.000 1.302 93 V CA -0.769 61.487 62.300 -0.073 0.000 1.015 93 V CB 2.163 33.963 31.823 -0.039 0.000 1.086 93 V HN 0.063 nan 8.190 nan 0.000 0.437 94 A N 4.938 127.616 122.820 -0.235 0.000 2.343 94 A HA 0.902 5.222 4.320 0.001 0.000 0.316 94 A C -1.604 175.881 177.584 -0.164 0.000 1.104 94 A CA -0.401 51.443 52.037 -0.321 0.000 0.768 94 A CB 1.457 19.959 19.000 -0.830 0.000 1.213 94 A HN 1.316 nan 8.150 nan 0.000 0.456 95 F N 2.932 122.772 119.950 -0.183 0.000 2.513 95 F HA 0.552 5.079 4.527 0.001 0.000 0.358 95 F C 0.110 175.891 175.800 -0.031 0.000 1.118 95 F CA -1.050 56.885 58.000 -0.109 0.000 1.037 95 F CB 1.481 40.373 39.000 -0.179 0.000 1.276 95 F HN 0.501 nan 8.300 nan 0.000 0.446 96 S N 3.860 119.851 115.700 0.484 0.000 2.562 96 S HA 0.736 5.207 4.470 0.001 0.000 0.275 96 S C 0.462 175.163 174.600 0.169 0.000 1.281 96 S CA 0.209 58.575 58.200 0.276 0.000 1.045 96 S CB 1.356 64.705 63.200 0.247 0.000 0.962 96 S HN 0.888 nan 8.310 nan 0.000 0.503 97 A N 4.599 127.372 122.820 -0.078 0.000 2.571 97 A HA 0.416 4.737 4.320 0.001 0.000 0.274 97 A C 0.314 177.640 177.584 -0.430 0.000 1.196 97 A CA -0.442 51.455 52.037 -0.233 0.000 0.957 97 A CB -0.261 18.534 19.000 -0.342 0.000 1.150 97 A HN 0.755 nan 8.150 nan 0.000 0.539 98 L N 1.770 122.815 121.223 -0.297 0.000 2.483 98 L HA 0.157 4.498 4.340 0.001 0.000 0.276 98 L C 0.212 176.882 176.870 -0.334 0.000 1.213 98 L CA 0.200 54.839 54.840 -0.335 0.000 0.843 98 L CB 0.198 42.119 42.059 -0.229 0.000 1.107 98 L HN 0.371 nan 8.230 nan 0.000 0.487 99 H N 1.173 120.206 119.070 -0.063 0.000 2.679 99 H HA 0.520 5.076 4.556 0.001 0.000 0.367 99 H C 0.544 175.846 175.328 -0.044 0.000 1.162 99 H CA 0.053 56.076 56.048 -0.041 0.000 1.181 99 H CB 1.632 31.370 29.762 -0.040 0.000 1.693 99 H HN 0.766 nan 8.280 nan 0.000 0.538 100 G N 2.100 110.960 108.800 0.100 0.000 2.547 100 G HA2 -0.285 3.675 3.960 0.001 0.000 0.271 100 G HA3 -0.285 3.675 3.960 0.001 0.000 0.271 100 G C -0.551 174.350 174.900 0.001 0.000 1.209 100 G CA -0.193 44.928 45.100 0.035 0.000 0.959 100 G HN 0.652 nan 8.290 nan 0.000 0.563 101 K N 1.129 121.524 120.400 -0.008 0.000 2.491 101 K HA 0.286 4.606 4.320 0.001 0.000 0.279 101 K C 1.363 177.943 176.600 -0.034 0.000 1.026 101 K CA 1.385 57.660 56.287 -0.019 0.000 1.070 101 K CB 0.558 33.051 32.500 -0.012 0.000 0.887 101 K HN 2.123 nan 8.250 nan 0.000 0.481 102 S N 0.737 116.411 115.700 -0.044 0.000 1.550 102 S HA -0.177 4.294 4.470 0.001 0.000 0.244 102 S C 1.461 176.001 174.600 -0.101 0.000 0.802 102 S CA 1.185 59.346 58.200 -0.064 0.000 1.269 102 S CB -1.844 61.319 63.200 -0.060 0.000 1.512 102 S HN 0.792 nan 8.310 nan 0.000 0.512 103 G N 0.860 109.605 108.800 -0.092 0.000 2.559 103 G HA2 0.394 4.355 3.960 0.001 0.000 0.209 103 G HA3 0.394 4.355 3.960 0.001 0.000 0.209 103 G C 0.966 175.828 174.900 -0.063 0.000 1.151 103 G CA 0.676 45.713 45.100 -0.104 0.000 0.824 103 G HN 0.681 nan 8.290 nan 0.000 0.543 104 E N 0.738 120.922 120.200 -0.027 0.000 2.501 104 E HA 0.080 4.431 4.350 0.001 0.000 0.200 104 E C 0.247 176.829 176.600 -0.030 0.000 1.016 104 E CA 0.073 56.466 56.400 -0.011 0.000 0.921 104 E CB 0.591 30.304 29.700 0.021 0.000 1.034 104 E HN 0.480 nan 8.360 nan 0.000 0.468 105 D N -0.651 119.722 120.400 -0.046 0.000 2.388 105 D HA 0.110 4.751 4.640 0.001 0.000 0.221 105 D C 1.289 177.556 176.300 -0.055 0.000 1.133 105 D CA 0.279 54.252 54.000 -0.045 0.000 0.831 105 D CB 0.385 41.161 40.800 -0.040 0.000 0.962 105 D HN 0.150 nan 8.370 nan 0.000 0.502 106 G N 0.045 108.803 108.800 -0.069 0.000 2.217 106 G HA2 -0.394 3.567 3.960 0.001 0.000 0.246 106 G HA3 -0.394 3.567 3.960 0.001 0.000 0.246 106 G C 1.177 176.002 174.900 -0.124 0.000 0.990 106 G CA 0.651 45.702 45.100 -0.082 0.000 0.627 106 G HN 0.467 nan 8.290 nan 0.000 0.522 107 S N -0.129 115.498 115.700 -0.122 0.000 2.343 107 S HA -0.055 4.416 4.470 0.001 0.000 0.219 107 S C 2.312 176.787 174.600 -0.208 0.000 1.033 107 S CA 2.043 60.166 58.200 -0.129 0.000 1.014 107 S CB -0.249 62.898 63.200 -0.089 0.000 0.915 107 S HN 0.926 nan 8.310 nan 0.000 0.435 108 I N 1.770 122.170 120.570 -0.283 0.000 2.361 108 I HA -0.121 4.050 4.170 0.001 0.000 0.251 108 I C 2.136 177.731 176.117 -0.870 0.000 1.133 108 I CA 1.576 62.551 61.300 -0.541 0.000 1.413 108 I CB -0.576 37.084 38.000 -0.567 0.000 1.073 108 I HN 0.317 nan 8.210 nan 0.000 0.424 109 Q N 0.201 119.649 119.800 -0.587 0.000 2.224 109 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 109 Q C 2.260 178.030 176.000 -0.382 0.000 0.970 109 Q CA 1.438 56.902 55.803 -0.565 0.000 0.865 109 Q CB -0.918 27.680 28.738 -0.233 0.000 0.922 109 Q HN 0.585 nan 8.270 nan 0.000 0.445 110 G N 0.263 108.901 108.800 -0.270 0.000 2.402 110 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 110 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 110 G C 1.312 176.121 174.900 -0.153 0.000 1.162 110 G CA 0.312 45.316 45.100 -0.160 0.000 0.777 110 G HN 0.304 nan 8.290 nan 0.000 0.539 111 L N -0.507 120.589 121.223 -0.211 0.000 2.027 111 L HA -0.014 4.327 4.340 0.001 0.000 0.206 111 L C 2.754 179.598 176.870 -0.043 0.000 1.074 111 L CA 1.240 55.998 54.840 -0.137 0.000 0.745 111 L CB -0.354 41.618 42.059 -0.144 0.000 0.898 111 L HN 0.134 nan 8.230 nan 0.000 0.433 112 F N 0.776 120.571 119.950 -0.258 0.000 2.087 112 F HA -0.277 4.250 4.527 0.001 0.000 0.299 112 F C 2.758 178.452 175.800 -0.176 0.000 1.100 112 F CA 1.185 58.985 58.000 -0.333 0.000 1.226 112 F CB -1.123 37.326 39.000 -0.918 0.000 0.983 112 F HN 0.184 nan 8.300 nan 0.000 0.479 113 E N 0.333 120.547 120.200 0.025 0.000 2.051 113 E HA -0.180 4.171 4.350 0.001 0.000 0.192 113 E C 2.535 179.170 176.600 0.059 0.000 0.991 113 E CA 0.931 57.393 56.400 0.102 0.000 0.799 113 E CB -0.781 28.971 29.700 0.087 0.000 0.748 113 E HN 0.380 nan 8.360 nan 0.000 0.449 114 L N 1.310 122.541 121.223 0.014 0.000 2.012 114 L HA -0.215 4.126 4.340 0.001 0.000 0.210 114 L C 2.746 179.619 176.870 0.005 0.000 1.073 114 L CA 1.695 56.536 54.840 0.001 0.000 0.748 114 L CB -0.716 41.329 42.059 -0.025 0.000 0.891 114 L HN 0.146 nan 8.230 nan 0.000 0.431 115 S N -0.164 115.537 115.700 0.001 0.000 2.399 115 S HA -0.109 4.362 4.470 0.001 0.000 0.231 115 S C 1.764 176.328 174.600 -0.059 0.000 1.022 115 S CA 1.021 59.203 58.200 -0.030 0.000 0.983 115 S CB -0.489 62.688 63.200 -0.039 0.000 0.803 115 S HN 0.635 nan 8.310 nan 0.000 0.480 116 G N 0.695 109.485 108.800 -0.017 0.000 2.159 116 G HA2 -0.245 3.716 3.960 0.001 0.000 0.256 116 G HA3 -0.245 3.716 3.960 0.001 0.000 0.256 116 G C 0.034 174.858 174.900 -0.127 0.000 0.977 116 G CA 0.275 45.375 45.100 -0.001 0.000 0.652 116 G HN 0.647 nan 8.290 nan 0.000 0.531 117 I N 2.565 122.973 120.570 -0.270 0.000 2.396 117 I HA 0.262 4.433 4.170 0.001 0.000 0.289 117 I C -1.608 174.450 176.117 -0.099 0.000 1.056 117 I CA -2.127 58.913 61.300 -0.433 0.000 1.365 117 I CB 0.914 38.637 38.000 -0.461 0.000 1.407 117 I HN -0.113 nan 8.210 nan 0.000 0.509 118 P HA 0.095 nan 4.420 nan 0.000 0.267 118 P C -0.951 176.310 177.300 -0.065 0.000 1.200 118 P CA 0.203 63.274 63.100 -0.049 0.000 0.772 118 P CB 0.279 31.946 31.700 -0.055 0.000 0.855 119 F N -0.318 119.492 119.950 -0.233 0.000 2.626 119 F HA 0.631 5.158 4.527 0.001 0.000 0.311 119 F C -1.198 174.482 175.800 -0.200 0.000 1.088 119 F CA -1.662 56.143 58.000 -0.325 0.000 0.949 119 F CB 0.460 39.164 39.000 -0.494 0.000 1.322 119 F HN -0.037 nan 8.300 nan 0.000 0.461 120 V N 2.639 122.511 119.914 -0.071 0.000 2.686 120 V HA 0.612 4.733 4.120 0.001 0.000 0.295 120 V C 0.866 176.935 176.094 -0.042 0.000 1.055 120 V CA 0.802 62.961 62.300 -0.235 0.000 1.050 120 V CB 0.230 31.656 31.823 -0.661 0.000 0.984 120 V HN 1.506 nan 8.190 nan 0.000 0.482 121 G N 3.828 112.564 108.800 -0.107 0.000 2.525 121 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 121 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 121 G C 0.152 175.075 174.900 0.037 0.000 1.238 121 G CA -0.287 44.809 45.100 -0.006 0.000 0.926 121 G HN 0.936 nan 8.290 nan 0.000 0.574 122 C N 2.299 121.649 119.300 0.083 0.000 2.676 122 C HA 0.528 4.988 4.460 0.001 0.000 0.416 122 C C 1.139 176.236 174.990 0.180 0.000 1.299 122 C CA 0.472 59.523 59.018 0.056 0.000 2.048 122 C CB 0.059 27.797 27.740 -0.002 0.000 2.713 122 C HN 0.963 nan 8.230 nan 0.000 0.624 123 D N 1.528 121.999 120.400 0.118 0.000 2.440 123 D HA 0.141 4.782 4.640 0.001 0.000 0.269 123 D C 1.023 177.393 176.300 0.117 0.000 1.249 123 D CA -0.506 53.612 54.000 0.197 0.000 1.055 123 D CB 0.244 41.114 40.800 0.116 0.000 1.104 123 D HN 0.467 nan 8.370 nan 0.000 0.561 124 I N -0.407 120.218 120.570 0.091 0.000 2.142 124 I HA -0.308 3.862 4.170 0.001 0.000 0.240 124 I C 2.537 178.654 176.117 0.001 0.000 1.078 124 I CA 1.866 63.180 61.300 0.023 0.000 1.343 124 I CB -0.579 37.426 38.000 0.008 0.000 1.046 124 I HN 0.518 nan 8.210 nan 0.000 0.405 125 Q N 0.974 120.776 119.800 0.003 0.000 2.172 125 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 125 Q C 2.141 178.124 176.000 -0.028 0.000 0.964 125 Q CA 1.805 57.600 55.803 -0.013 0.000 0.855 125 Q CB -0.456 28.276 28.738 -0.010 0.000 0.918 125 Q HN 0.533 nan 8.270 nan 0.000 0.444 126 S N 0.438 116.118 115.700 -0.033 0.000 2.406 126 S HA -0.043 4.428 4.470 0.001 0.000 0.228 126 S C 2.042 176.604 174.600 -0.062 0.000 1.020 126 S CA 0.908 59.070 58.200 -0.062 0.000 0.965 126 S CB -0.251 62.893 63.200 -0.094 0.000 0.798 126 S HN 0.358 nan 8.310 nan 0.000 0.488 127 S N 2.639 118.317 115.700 -0.037 0.000 2.345 127 S HA 0.111 4.581 4.470 0.001 0.000 0.220 127 S C 2.405 176.978 174.600 -0.045 0.000 1.031 127 S CA 1.062 59.241 58.200 -0.034 0.000 0.996 127 S CB -0.949 62.240 63.200 -0.018 0.000 0.882 127 S HN 0.777 nan 8.310 nan 0.000 0.445 128 A N 2.384 125.180 122.820 -0.041 0.000 1.940 128 A HA -0.108 4.212 4.320 0.001 0.000 0.219 128 A C 2.142 179.692 177.584 -0.056 0.000 1.176 128 A CA 1.631 53.641 52.037 -0.045 0.000 0.631 128 A CB -0.940 18.039 19.000 -0.036 0.000 0.814 128 A HN 0.667 nan 8.150 nan 0.000 0.446 129 I N -2.930 117.604 120.570 -0.060 0.000 2.439 129 I HA -0.147 4.024 4.170 0.001 0.000 0.251 129 I C 1.994 178.048 176.117 -0.104 0.000 1.139 129 I CA 1.631 62.886 61.300 -0.075 0.000 1.438 129 I CB -1.012 36.950 38.000 -0.063 0.000 1.085 129 I HN 0.258 nan 8.210 nan 0.000 0.427 130 C N 0.732 119.973 119.300 -0.098 0.000 2.495 130 C HA 0.098 4.558 4.460 0.001 0.000 0.275 130 C C 2.747 177.667 174.990 -0.117 0.000 1.392 130 C CA 0.146 59.097 59.018 -0.112 0.000 1.766 130 C CB -0.395 27.290 27.740 -0.091 0.000 1.933 130 C HN 0.556 nan 8.230 nan 0.000 0.519 131 M N 0.875 120.420 119.600 -0.092 0.000 2.123 131 M HA 0.053 4.534 4.480 0.001 0.000 0.263 131 M C 0.681 176.921 176.300 -0.101 0.000 1.069 131 M CA 1.472 56.724 55.300 -0.079 0.000 1.133 131 M CB -1.085 31.481 32.600 -0.056 0.000 1.356 131 M HN 0.211 nan 8.290 nan 0.000 0.415 132 D N 0.989 121.321 120.400 -0.114 0.000 2.422 132 D HA 0.067 4.708 4.640 0.001 0.000 0.227 132 D C 0.787 176.944 176.300 -0.239 0.000 1.190 132 D CA 0.148 54.071 54.000 -0.129 0.000 0.905 132 D CB 0.631 41.377 40.800 -0.090 0.000 1.034 132 D HN 0.182 nan 8.370 nan 0.000 0.507 133 K N 1.229 121.449 120.400 -0.300 0.000 2.089 133 K HA -0.219 4.102 4.320 0.001 0.000 0.210 133 K C 2.049 178.137 176.600 -0.854 0.000 1.048 133 K CA 1.855 57.786 56.287 -0.594 0.000 0.926 133 K CB -0.052 32.142 32.500 -0.509 0.000 0.714 133 K HN 0.459 nan 8.250 nan 0.000 0.448 134 S N 1.488 116.882 115.700 -0.509 0.000 2.370 134 S HA -0.183 4.287 4.470 0.001 0.000 0.226 134 S C 1.991 176.441 174.600 -0.251 0.000 1.033 134 S CA 1.190 59.146 58.200 -0.406 0.000 1.011 134 S CB -0.499 62.684 63.200 -0.028 0.000 0.852 134 S HN 0.201 nan 8.310 nan 0.000 0.457 135 L N 2.621 123.732 121.223 -0.187 0.000 2.083 135 L HA -0.034 4.306 4.340 0.001 0.000 0.209 135 L C 2.428 179.211 176.870 -0.145 0.000 1.083 135 L CA 2.235 57.011 54.840 -0.108 0.000 0.752 135 L CB -1.482 40.529 42.059 -0.079 0.000 0.899 135 L HN 0.445 nan 8.230 nan 0.000 0.433 136 T N -1.607 112.782 114.554 -0.276 0.000 2.777 136 T HA -0.188 4.162 4.350 0.001 0.000 0.266 136 T C 1.743 176.352 174.700 -0.152 0.000 1.040 136 T CA 1.654 63.605 62.100 -0.248 0.000 1.141 136 T CB -0.593 68.078 68.868 -0.328 0.000 0.868 136 T HN 0.267 nan 8.240 nan 0.000 0.444 137 Y N 1.405 121.607 120.300 -0.164 0.000 2.181 137 Y HA 0.057 4.607 4.550 0.001 0.000 0.288 137 Y C 2.303 178.213 175.900 0.016 0.000 1.146 137 Y CA -0.425 57.604 58.100 -0.118 0.000 1.164 137 Y CB -1.151 37.123 38.460 -0.310 0.000 0.982 137 Y HN 0.205 nan 8.280 nan 0.000 0.515 138 I N -1.033 119.644 120.570 0.178 0.000 2.208 138 I HA -0.268 3.903 4.170 0.001 0.000 0.245 138 I C 2.106 178.276 176.117 0.089 0.000 1.097 138 I CA 1.190 62.582 61.300 0.153 0.000 1.363 138 I CB -0.521 37.554 38.000 0.125 0.000 1.051 138 I HN 0.035 nan 8.210 nan 0.000 0.413 139 V N 0.674 120.618 119.914 0.051 0.000 2.488 139 V HA -0.154 3.966 4.120 0.001 0.000 0.246 139 V C 2.645 178.765 176.094 0.044 0.000 1.046 139 V CA 1.612 63.932 62.300 0.033 0.000 1.053 139 V CB -0.713 31.113 31.823 0.004 0.000 0.679 139 V HN 0.449 nan 8.190 nan 0.000 0.458 140 A N 0.674 123.530 122.820 0.060 0.000 1.877 140 A HA -0.243 4.077 4.320 0.001 0.000 0.216 140 A C 2.250 179.880 177.584 0.077 0.000 1.186 140 A CA 2.062 54.143 52.037 0.073 0.000 0.620 140 A CB -0.419 18.647 19.000 0.109 0.000 0.822 140 A HN 0.586 nan 8.150 nan 0.000 0.443 141 K N -0.005 120.454 120.400 0.098 0.000 2.032 141 K HA -0.200 4.121 4.320 0.001 0.000 0.209 141 K C 2.059 178.692 176.600 0.055 0.000 1.048 141 K CA 1.393 57.726 56.287 0.077 0.000 0.927 141 K CB -0.485 32.066 32.500 0.086 0.000 0.712 141 K HN 0.618 nan 8.250 nan 0.000 0.441 142 N N 1.505 120.237 118.700 0.054 0.000 2.094 142 N HA -0.189 4.552 4.740 0.001 0.000 0.191 142 N C 1.609 177.139 175.510 0.033 0.000 1.023 142 N CA 1.533 54.607 53.050 0.039 0.000 0.857 142 N CB -0.081 38.428 38.487 0.036 0.000 1.013 142 N HN 0.220 nan 8.380 nan 0.000 0.426 143 A N -0.198 122.642 122.820 0.034 0.000 2.239 143 A HA 0.235 4.555 4.320 0.001 0.000 0.209 143 A C 1.354 178.956 177.584 0.030 0.000 1.171 143 A CA 1.052 53.107 52.037 0.030 0.000 0.768 143 A CB -0.741 18.277 19.000 0.031 0.000 0.790 143 A HN 0.604 nan 8.150 nan 0.000 0.478 144 G N -1.076 107.744 108.800 0.032 0.000 2.142 144 G HA2 -0.155 3.806 3.960 0.001 0.000 0.225 144 G HA3 -0.155 3.806 3.960 0.001 0.000 0.225 144 G C -0.200 174.717 174.900 0.030 0.000 1.015 144 G CA 0.106 45.223 45.100 0.028 0.000 0.716 144 G HN 0.362 nan 8.290 nan 0.000 0.508 145 I N 0.942 121.535 120.570 0.038 0.000 2.378 145 I HA 0.637 4.808 4.170 0.001 0.000 0.291 145 I C 0.979 177.121 176.117 0.041 0.000 0.992 145 I CA -0.916 60.408 61.300 0.041 0.000 1.154 145 I CB 1.113 39.144 38.000 0.051 0.000 1.315 145 I HN 0.345 nan 8.210 nan 0.000 0.448 146 A N 5.376 128.215 122.820 0.032 0.000 2.483 146 A HA 0.519 4.840 4.320 0.001 0.000 0.238 146 A C 0.553 178.150 177.584 0.020 0.000 1.070 146 A CA 0.229 52.279 52.037 0.022 0.000 0.770 146 A CB 0.105 19.117 19.000 0.020 0.000 1.008 146 A HN 0.893 nan 8.150 nan 0.000 0.497 147 T N -0.407 114.134 114.554 -0.021 0.000 2.787 147 T HA 0.753 5.103 4.350 0.001 0.000 0.297 147 T C -3.178 171.412 174.700 -0.183 0.000 1.221 147 T CA -1.485 60.549 62.100 -0.110 0.000 1.006 147 T CB 1.133 69.898 68.868 -0.172 0.000 1.328 147 T HN 0.404 nan 8.240 nan 0.000 0.509 148 P HA 0.525 nan 4.420 nan 0.000 0.272 148 P C -0.860 176.319 177.300 -0.202 0.000 1.240 148 P CA -0.508 62.449 63.100 -0.239 0.000 0.791 148 P CB 0.054 31.591 31.700 -0.271 0.000 0.978 149 A N 1.360 124.077 122.820 -0.171 0.000 2.310 149 A HA 0.707 5.027 4.320 0.001 0.000 0.299 149 A C -0.533 176.727 177.584 -0.540 0.000 1.147 149 A CA -0.165 51.669 52.037 -0.338 0.000 0.818 149 A CB -0.465 18.373 19.000 -0.270 0.000 1.096 149 A HN 0.524 nan 8.150 nan 0.000 0.495 150 F N -1.101 118.228 119.950 -1.036 0.000 2.686 150 F HA 0.842 5.369 4.527 0.001 0.000 0.311 150 F C -1.679 173.490 175.800 -1.051 0.000 1.128 150 F CA -1.920 55.583 58.000 -0.827 0.000 0.946 150 F CB 1.154 40.024 39.000 -0.217 0.000 1.336 150 F HN 0.536 nan 8.300 nan 0.000 0.457 151 W N 1.854 123.304 121.300 0.251 0.000 2.839 151 W HA 0.601 5.261 4.660 0.001 0.000 0.334 151 W C -1.487 175.196 176.519 0.274 0.000 1.064 151 W CA -1.225 56.210 57.345 0.149 0.000 1.236 151 W CB 2.203 31.789 29.460 0.210 0.000 1.405 151 W HN 0.385 nan 8.180 nan 0.000 0.478 152 V N 5.612 125.748 119.914 0.370 0.000 2.455 152 V HA 0.142 4.262 4.120 0.001 0.000 0.273 152 V C 0.243 176.488 176.094 0.251 0.000 1.045 152 V CA -0.274 62.212 62.300 0.310 0.000 0.976 152 V CB 0.660 32.636 31.823 0.254 0.000 0.993 152 V HN 0.170 nan 8.190 nan 0.000 0.475 153 I N 4.893 125.591 120.570 0.214 0.000 2.337 153 I HA 0.350 4.521 4.170 0.001 0.000 0.285 153 I C 0.383 176.575 176.117 0.124 0.000 1.041 153 I CA -0.662 60.739 61.300 0.168 0.000 1.199 153 I CB 0.335 38.427 38.000 0.153 0.000 1.370 153 I HN 0.601 nan 8.210 nan 0.000 0.470 154 N N 5.122 123.887 118.700 0.109 0.000 2.444 154 N HA 0.073 4.814 4.740 0.001 0.000 0.255 154 N C 1.444 176.995 175.510 0.067 0.000 1.255 154 N CA -0.420 52.680 53.050 0.083 0.000 0.933 154 N CB 1.033 39.565 38.487 0.074 0.000 1.143 154 N HN 0.496 nan 8.380 nan 0.000 0.453 155 K N 0.480 120.911 120.400 0.053 0.000 2.163 155 K HA -0.300 4.021 4.320 0.001 0.000 0.210 155 K C 0.208 176.832 176.600 0.039 0.000 1.048 155 K CA 2.163 58.474 56.287 0.040 0.000 0.928 155 K CB -0.190 32.328 32.500 0.030 0.000 0.716 155 K HN 0.676 nan 8.250 nan 0.000 0.459 156 D N -0.051 120.374 120.400 0.042 0.000 2.388 156 D HA 0.015 4.656 4.640 0.001 0.000 0.208 156 D C -0.092 176.235 176.300 0.044 0.000 1.035 156 D CA -0.247 53.775 54.000 0.038 0.000 0.875 156 D CB -0.323 40.496 40.800 0.032 0.000 0.984 156 D HN 0.071 nan 8.370 nan 0.000 0.508 157 D N 1.477 121.910 120.400 0.056 0.000 2.383 157 D HA 0.093 4.734 4.640 0.001 0.000 0.233 157 D C 0.247 176.584 176.300 0.062 0.000 1.233 157 D CA 0.568 54.607 54.000 0.065 0.000 0.881 157 D CB 0.527 41.378 40.800 0.086 0.000 1.212 157 D HN 0.162 nan 8.370 nan 0.000 0.467 158 R N 0.783 121.323 120.500 0.066 0.000 2.984 158 R HA 0.275 4.616 4.340 0.001 0.000 0.252 158 R C -2.492 173.855 176.300 0.079 0.000 1.842 158 R CA -1.217 54.922 56.100 0.064 0.000 1.389 158 R CB 0.945 31.275 30.300 0.049 0.000 1.454 158 R HN 0.200 nan 8.270 nan 0.000 0.578 159 P HA -0.004 nan 4.420 nan 0.000 0.266 159 P C -0.430 176.958 177.300 0.148 0.000 1.193 159 P CA -0.296 62.898 63.100 0.156 0.000 0.770 159 P CB 0.740 32.549 31.700 0.182 0.000 0.836 160 V N 2.334 122.338 119.914 0.150 0.000 2.350 160 V HA 0.300 4.421 4.120 0.001 0.000 0.276 160 V C 1.295 177.509 176.094 0.199 0.000 1.028 160 V CA 0.007 62.377 62.300 0.116 0.000 0.860 160 V CB 0.627 32.476 31.823 0.043 0.000 0.990 160 V HN 0.754 nan 8.190 nan 0.000 0.453 161 A N 4.617 127.562 122.820 0.208 0.000 1.933 161 A HA -0.073 4.248 4.320 0.001 0.000 0.218 161 A C 2.239 180.038 177.584 0.358 0.000 1.175 161 A CA 1.886 54.117 52.037 0.322 0.000 0.628 161 A CB -0.329 18.786 19.000 0.191 0.000 0.814 161 A HN 1.125 nan 8.150 nan 0.000 0.444 162 A N -0.242 122.687 122.820 0.180 0.000 2.125 162 A HA -0.027 4.294 4.320 0.001 0.000 0.219 162 A C 2.163 179.804 177.584 0.094 0.000 1.156 162 A CA 2.029 54.144 52.037 0.130 0.000 0.671 162 A CB -1.118 17.915 19.000 0.055 0.000 0.794 162 A HN 0.768 nan 8.150 nan 0.000 0.459 163 T N -3.770 110.796 114.554 0.020 0.000 3.113 163 T HA 0.290 4.640 4.350 0.001 0.000 0.256 163 T C 0.320 174.760 174.700 -0.433 0.000 1.131 163 T CA -0.088 61.871 62.100 -0.235 0.000 1.074 163 T CB -0.455 68.175 68.868 -0.397 0.000 0.944 163 T HN 0.125 nan 8.240 nan 0.000 0.516 164 F N 1.234 121.111 119.950 -0.122 0.000 2.411 164 F HA 0.557 5.085 4.527 0.001 0.000 0.324 164 F C 0.877 176.464 175.800 -0.355 0.000 1.086 164 F CA -0.990 56.779 58.000 -0.386 0.000 1.028 164 F CB 1.388 40.000 39.000 -0.647 0.000 1.284 164 F HN -0.213 nan 8.300 nan 0.000 0.501 165 T N 1.245 115.656 114.554 -0.238 0.000 2.767 165 T HA 0.400 4.750 4.350 0.001 0.000 0.284 165 T C -1.052 173.437 174.700 -0.352 0.000 0.973 165 T CA -0.210 61.804 62.100 -0.143 0.000 0.996 165 T CB 0.031 68.870 68.868 -0.047 0.000 0.927 165 T HN 0.193 nan 8.240 nan 0.000 0.456 166 Y N 3.421 123.763 120.300 0.069 0.000 2.403 166 Y HA 0.490 5.040 4.550 0.001 0.000 0.323 166 Y C -1.529 174.389 175.900 0.030 0.000 1.226 166 Y CA -2.265 55.859 58.100 0.040 0.000 1.235 166 Y CB 0.209 38.678 38.460 0.015 0.000 1.248 166 Y HN 0.507 nan 8.280 nan 0.000 0.489 167 P HA 0.393 nan 4.420 nan 0.000 0.276 167 P C -1.204 176.091 177.300 -0.009 0.000 1.261 167 P CA -0.513 62.651 63.100 0.107 0.000 0.800 167 P CB 0.884 32.569 31.700 -0.024 0.000 1.066 168 V N -3.265 116.618 119.914 -0.050 0.000 3.078 168 V HA 0.657 4.778 4.120 0.001 0.000 0.311 168 V C -1.099 174.855 176.094 -0.232 0.000 1.138 168 V CA -0.968 61.295 62.300 -0.062 0.000 1.007 168 V CB 1.715 33.493 31.823 -0.075 0.000 1.045 168 V HN 0.214 nan 8.190 nan 0.000 0.432 169 F N 0.958 120.958 119.950 0.082 0.000 2.443 169 F HA 0.806 5.334 4.527 0.001 0.000 0.335 169 F C 0.149 176.006 175.800 0.095 0.000 1.104 169 F CA -0.709 57.349 58.000 0.096 0.000 1.013 169 F CB 2.066 41.132 39.000 0.109 0.000 1.136 169 F HN 0.371 nan 8.300 nan 0.000 0.470 170 V N 3.558 123.614 119.914 0.236 0.000 2.628 170 V HA 0.702 4.823 4.120 0.001 0.000 0.306 170 V C -0.661 175.540 176.094 0.178 0.000 1.045 170 V CA -0.925 61.474 62.300 0.164 0.000 0.905 170 V CB 2.037 33.911 31.823 0.085 0.000 0.997 170 V HN 0.822 nan 8.190 nan 0.000 0.436 171 K N 3.540 124.035 120.400 0.158 0.000 2.639 171 K HA 0.508 4.829 4.320 0.001 0.000 0.279 171 K C -3.448 173.230 176.600 0.130 0.000 0.976 171 K CA -1.703 54.672 56.287 0.147 0.000 0.861 171 K CB 1.902 34.492 32.500 0.150 0.000 1.436 171 K HN 0.294 nan 8.250 nan 0.000 0.400 172 P HA 0.008 nan 4.420 nan 0.000 0.269 172 P C 0.098 177.441 177.300 0.071 0.000 1.209 172 P CA 0.120 63.290 63.100 0.118 0.000 0.776 172 P CB 0.999 32.792 31.700 0.156 0.000 0.876 173 A N 4.148 127.002 122.820 0.056 0.000 1.898 173 A HA -0.115 4.205 4.320 0.001 0.000 0.216 173 A C 0.943 178.513 177.584 -0.023 0.000 1.181 173 A CA 1.368 53.410 52.037 0.008 0.000 0.620 173 A CB -0.425 18.584 19.000 0.015 0.000 0.819 173 A HN 0.525 nan 8.150 nan 0.000 0.442 174 R N -0.590 119.913 120.500 0.005 0.000 2.748 174 R HA 0.454 4.794 4.340 0.001 0.000 0.283 174 R C -0.431 175.878 176.300 0.016 0.000 1.507 174 R CA 0.112 56.209 56.100 -0.006 0.000 1.666 174 R CB 0.902 31.198 30.300 -0.007 0.000 1.237 174 R HN 0.313 nan 8.270 nan 0.000 0.633 175 S N -0.561 115.149 115.700 0.018 0.000 2.874 175 S HA 0.926 5.397 4.470 0.001 0.000 0.318 175 S C -0.384 174.224 174.600 0.013 0.000 1.109 175 S CA -0.453 57.756 58.200 0.015 0.000 0.878 175 S CB 1.855 65.058 63.200 0.005 0.000 1.307 175 S HN 0.466 nan 8.310 nan 0.000 0.592 176 G N -0.846 107.979 108.800 0.041 0.000 2.606 176 G HA2 0.487 4.448 3.960 0.001 0.000 0.300 176 G HA3 0.487 4.448 3.960 0.001 0.000 0.300 176 G C -0.230 174.718 174.900 0.081 0.000 1.360 176 G CA 0.342 45.461 45.100 0.031 0.000 0.783 176 G HN 1.359 nan 8.290 nan 0.000 0.484 177 S N -1.250 114.457 115.700 0.011 0.000 3.257 177 S HA -0.252 4.218 4.470 0.001 0.000 0.300 177 S C 1.472 175.940 174.600 -0.219 0.000 1.275 177 S CA 2.134 60.309 58.200 -0.042 0.000 1.023 177 S CB -1.414 61.795 63.200 0.015 0.000 1.180 177 S HN 2.113 nan 8.310 nan 0.000 0.660 178 S N -2.218 113.394 115.700 -0.147 0.000 3.018 178 S HA -0.193 4.278 4.470 0.001 0.000 0.274 178 S C 0.169 174.624 174.600 -0.242 0.000 1.300 178 S CA 0.927 59.026 58.200 -0.168 0.000 1.179 178 S CB -1.541 61.542 63.200 -0.196 0.000 1.427 178 S HN 0.627 nan 8.310 nan 0.000 0.668 179 F N 1.954 121.754 119.950 -0.249 0.000 2.612 179 F HA 0.346 4.874 4.527 0.001 0.000 0.389 179 F C 1.781 177.303 175.800 -0.465 0.000 1.055 179 F CA 1.545 59.230 58.000 -0.525 0.000 1.232 179 F CB -0.095 38.339 39.000 -0.943 0.000 1.044 179 F HN 0.340 nan 8.300 nan 0.000 0.560 180 G N 2.124 110.901 108.800 -0.039 0.000 2.168 180 G HA2 -0.242 3.719 3.960 0.001 0.000 0.263 180 G HA3 -0.242 3.719 3.960 0.001 0.000 0.263 180 G C -0.227 174.752 174.900 0.132 0.000 0.977 180 G CA 0.100 45.327 45.100 0.211 0.000 0.659 180 G HN 0.617 nan 8.290 nan 0.000 0.533 181 V N 0.406 120.370 119.914 0.083 0.000 2.509 181 V HA 0.662 4.782 4.120 0.001 0.000 0.284 181 V C 0.447 176.628 176.094 0.144 0.000 1.047 181 V CA -0.281 62.096 62.300 0.128 0.000 0.952 181 V CB 1.729 33.627 31.823 0.124 0.000 0.988 181 V HN 0.277 nan 8.190 nan 0.000 0.469 182 K N 2.770 123.273 120.400 0.173 0.000 2.501 182 K HA 0.402 4.722 4.320 0.001 0.000 0.252 182 K C -0.943 175.680 176.600 0.039 0.000 0.934 182 K CA -0.966 55.395 56.287 0.123 0.000 0.797 182 K CB 2.771 35.320 32.500 0.082 0.000 1.270 182 K HN 0.641 nan 8.250 nan 0.000 0.431 183 K N 2.501 122.850 120.400 -0.085 0.000 2.312 183 K HA 0.216 4.537 4.320 0.001 0.000 0.287 183 K C -0.898 175.544 176.600 -0.263 0.000 1.062 183 K CA -0.346 55.625 56.287 -0.526 0.000 0.934 183 K CB 0.823 33.092 32.500 -0.386 0.000 1.027 183 K HN 0.214 nan 8.250 nan 0.000 0.478 184 V N 5.655 125.414 119.914 -0.258 0.000 2.370 184 V HA 0.117 4.238 4.120 0.001 0.000 0.283 184 V C 0.314 176.431 176.094 0.038 0.000 1.023 184 V CA -0.742 61.534 62.300 -0.041 0.000 0.857 184 V CB 1.344 33.201 31.823 0.055 0.000 0.985 184 V HN 0.871 nan 8.190 nan 0.000 0.443 185 N N 2.537 121.231 118.700 -0.009 0.000 2.424 185 N HA 0.042 4.783 4.740 0.001 0.000 0.178 185 N C 0.543 176.001 175.510 -0.086 0.000 1.060 185 N CA 0.605 53.656 53.050 0.001 0.000 0.901 185 N CB 0.646 39.124 38.487 -0.014 0.000 0.979 185 N HN 0.778 nan 8.380 nan 0.000 0.451 186 S N -2.086 113.418 115.700 -0.327 0.000 2.611 186 S HA 0.608 5.079 4.470 0.001 0.000 0.268 186 S C 0.442 174.527 174.600 -0.859 0.000 1.156 186 S CA -0.279 57.511 58.200 -0.682 0.000 0.817 186 S CB 1.174 64.185 63.200 -0.315 0.000 1.122 186 S HN -0.020 nan 8.310 nan 0.000 0.466 187 A N 0.979 123.251 122.820 -0.914 0.000 2.019 187 A HA -0.039 4.282 4.320 0.001 0.000 0.219 187 A C 1.586 179.045 177.584 -0.208 0.000 1.164 187 A CA 1.815 53.529 52.037 -0.538 0.000 0.644 187 A CB -0.981 17.862 19.000 -0.262 0.000 0.805 187 A HN 0.930 nan 8.150 nan 0.000 0.449 188 D N -0.893 119.403 120.400 -0.173 0.000 2.340 188 D HA -0.016 4.624 4.640 0.001 0.000 0.220 188 D C 0.914 177.188 176.300 -0.044 0.000 1.039 188 D CA 0.470 54.423 54.000 -0.078 0.000 0.866 188 D CB -0.196 40.562 40.800 -0.071 0.000 0.913 188 D HN 0.575 nan 8.370 nan 0.000 0.523 189 E N -0.247 119.916 120.200 -0.062 0.000 2.481 189 E HA 0.085 4.435 4.350 0.001 0.000 0.198 189 E C 1.602 178.246 176.600 0.073 0.000 1.027 189 E CA -0.309 56.107 56.400 0.027 0.000 0.900 189 E CB 0.308 30.018 29.700 0.016 0.000 0.993 189 E HN 0.042 nan 8.360 nan 0.000 0.482 190 L N 1.057 122.303 121.223 0.039 0.000 2.083 190 L HA -0.189 4.152 4.340 0.001 0.000 0.209 190 L C 1.303 178.207 176.870 0.057 0.000 1.083 190 L CA 1.958 56.834 54.840 0.061 0.000 0.752 190 L CB -0.034 42.070 42.059 0.075 0.000 0.899 190 L HN 0.001 nan 8.230 nan 0.000 0.433 191 D N -2.096 118.348 120.400 0.073 0.000 2.084 191 D HA -0.235 4.405 4.640 0.001 0.000 0.196 191 D C 1.920 178.263 176.300 0.071 0.000 0.985 191 D CA 1.472 55.514 54.000 0.071 0.000 0.826 191 D CB -0.275 40.574 40.800 0.082 0.000 0.978 191 D HN 0.439 nan 8.370 nan 0.000 0.456 192 Y N 1.450 121.759 120.300 0.016 0.000 2.114 192 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 192 Y C 2.097 178.018 175.900 0.035 0.000 1.165 192 Y CA 1.871 59.983 58.100 0.021 0.000 1.148 192 Y CB -0.682 37.784 38.460 0.011 0.000 0.972 192 Y HN -0.028 nan 8.280 nan 0.000 0.504 193 A N 0.337 123.093 122.820 -0.107 0.000 1.902 193 A HA -0.180 4.140 4.320 0.001 0.000 0.217 193 A C 2.381 179.914 177.584 -0.084 0.000 1.181 193 A CA 1.996 53.962 52.037 -0.117 0.000 0.623 193 A CB -1.191 17.819 19.000 0.017 0.000 0.818 193 A HN 0.588 nan 8.150 nan 0.000 0.443 194 I N -0.351 120.198 120.570 -0.035 0.000 2.286 194 I HA -0.212 3.959 4.170 0.001 0.000 0.248 194 I C 2.267 178.369 176.117 -0.025 0.000 1.115 194 I CA 1.252 62.549 61.300 -0.005 0.000 1.392 194 I CB -0.219 37.790 38.000 0.014 0.000 1.065 194 I HN 0.301 nan 8.210 nan 0.000 0.418 195 E N -0.174 119.984 120.200 -0.069 0.000 2.285 195 E HA -0.136 4.215 4.350 0.001 0.000 0.194 195 E C 2.213 178.749 176.600 -0.107 0.000 0.997 195 E CA 0.877 57.234 56.400 -0.072 0.000 0.845 195 E CB -0.118 29.550 29.700 -0.053 0.000 0.782 195 E HN 0.328 nan 8.360 nan 0.000 0.491 196 S N 0.602 116.196 115.700 -0.176 0.000 2.362 196 S HA -0.024 4.446 4.470 0.001 0.000 0.221 196 S C 2.112 176.731 174.600 0.032 0.000 1.032 196 S CA 1.012 59.133 58.200 -0.131 0.000 0.973 196 S CB -0.005 63.052 63.200 -0.239 0.000 0.849 196 S HN 0.249 nan 8.310 nan 0.000 0.465 197 A N 1.888 124.749 122.820 0.068 0.000 1.940 197 A HA -0.083 4.237 4.320 0.001 0.000 0.219 197 A C 2.109 179.773 177.584 0.132 0.000 1.176 197 A CA 1.453 53.587 52.037 0.163 0.000 0.631 197 A CB -0.634 18.437 19.000 0.118 0.000 0.814 197 A HN 0.661 nan 8.150 nan 0.000 0.446 198 R N -0.290 120.233 120.500 0.039 0.000 2.339 198 R HA -0.039 4.302 4.340 0.001 0.000 0.199 198 R C 1.673 177.924 176.300 -0.081 0.000 1.018 198 R CA 0.846 56.947 56.100 0.002 0.000 1.036 198 R CB -0.189 30.109 30.300 -0.004 0.000 0.899 198 R HN 0.694 nan 8.270 nan 0.000 0.473 199 Q N -0.992 118.697 119.800 -0.185 0.000 2.378 199 Q HA -0.073 4.267 4.340 0.001 0.000 0.205 199 Q C 0.480 176.124 176.000 -0.593 0.000 0.954 199 Q CA 0.963 56.513 55.803 -0.423 0.000 0.901 199 Q CB 0.320 28.646 28.738 -0.686 0.000 0.981 199 Q HN 0.456 nan 8.270 nan 0.000 0.483 200 Y N -0.774 119.527 120.300 0.002 0.000 2.442 200 Y HA 0.257 4.807 4.550 0.001 0.000 0.250 200 Y C 0.096 175.991 175.900 -0.008 0.000 1.113 200 Y CA -0.277 57.816 58.100 -0.010 0.000 1.273 200 Y CB 1.083 39.551 38.460 0.015 0.000 1.138 200 Y HN -0.110 nan 8.280 nan 0.000 0.522 201 D N -1.392 119.065 120.400 0.095 0.000 2.787 201 D HA 0.078 4.718 4.640 0.001 0.000 0.215 201 D C 0.362 176.686 176.300 0.041 0.000 1.246 201 D CA 0.219 54.258 54.000 0.065 0.000 0.798 201 D CB 1.495 42.346 40.800 0.086 0.000 1.649 201 D HN -0.057 nan 8.370 nan 0.000 0.507 202 S N 2.280 117.996 115.700 0.027 0.000 2.547 202 S HA -0.030 4.441 4.470 0.001 0.000 0.235 202 S C 0.771 175.395 174.600 0.041 0.000 0.980 202 S CA 0.497 58.712 58.200 0.025 0.000 0.941 202 S CB 0.123 63.333 63.200 0.017 0.000 0.763 202 S HN 0.375 nan 8.310 nan 0.000 0.532 203 K N 0.833 121.264 120.400 0.051 0.000 2.426 203 K HA 0.566 4.887 4.320 0.001 0.000 0.254 203 K C -1.152 175.495 176.600 0.079 0.000 0.936 203 K CA -1.143 55.183 56.287 0.065 0.000 0.801 203 K CB 1.207 33.743 32.500 0.061 0.000 1.139 203 K HN 0.261 nan 8.250 nan 0.000 0.424 204 I N 1.005 121.633 120.570 0.097 0.000 3.002 204 I HA 0.560 4.731 4.170 0.001 0.000 0.310 204 I C -1.853 174.352 176.117 0.146 0.000 1.087 204 I CA -0.984 60.383 61.300 0.111 0.000 1.017 204 I CB 1.411 39.472 38.000 0.102 0.000 1.226 204 I HN 0.392 nan 8.210 nan 0.000 0.443 205 L N 4.354 125.674 121.223 0.163 0.000 2.333 205 L HA 0.619 4.959 4.340 0.001 0.000 0.269 205 L C -0.536 176.476 176.870 0.236 0.000 1.010 205 L CA -0.570 54.409 54.840 0.232 0.000 0.818 205 L CB 1.674 43.863 42.059 0.217 0.000 1.306 205 L HN 0.555 nan 8.230 nan 0.000 0.430 206 I N 1.533 122.290 120.570 0.312 0.000 2.382 206 I HA 0.359 4.530 4.170 0.001 0.000 0.286 206 I C -0.322 176.064 176.117 0.448 0.000 1.002 206 I CA -0.474 61.004 61.300 0.296 0.000 1.135 206 I CB 1.408 39.507 38.000 0.165 0.000 1.288 206 I HN 0.550 nan 8.210 nan 0.000 0.448 207 E N 4.864 125.282 120.200 0.363 0.000 2.195 207 E HA 0.343 4.694 4.350 0.001 0.000 0.271 207 E C -0.843 175.968 176.600 0.351 0.000 0.923 207 E CA -1.006 55.586 56.400 0.320 0.000 0.790 207 E CB 2.077 31.918 29.700 0.234 0.000 1.155 207 E HN 0.377 nan 8.360 nan 0.000 0.402 208 Q N 1.273 121.252 119.800 0.298 0.000 2.361 208 Q HA 0.158 4.498 4.340 0.001 0.000 0.276 208 Q C -0.820 175.299 176.000 0.198 0.000 1.022 208 Q CA 0.025 55.984 55.803 0.260 0.000 0.898 208 Q CB 0.747 29.594 28.738 0.182 0.000 1.246 208 Q HN 0.615 nan 8.270 nan 0.000 0.410 209 A N 3.398 126.357 122.820 0.230 0.000 2.520 209 A HA 0.299 4.619 4.320 0.001 0.000 0.245 209 A C -0.623 176.949 177.584 -0.020 0.000 1.072 209 A CA -0.380 51.817 52.037 0.267 0.000 0.761 209 A CB 0.254 19.421 19.000 0.279 0.000 1.004 209 A HN 0.550 nan 8.150 nan 0.000 0.499 210 V N 3.686 123.410 119.914 -0.316 0.000 2.439 210 V HA 0.408 4.528 4.120 0.001 0.000 0.282 210 V C 0.889 176.750 176.094 -0.389 0.000 1.039 210 V CA 0.063 62.071 62.300 -0.487 0.000 0.913 210 V CB 1.229 32.477 31.823 -0.957 0.000 0.983 210 V HN 1.108 nan 8.190 nan 0.000 0.460 211 S N 3.961 119.551 115.700 -0.183 0.000 2.652 211 S HA 0.888 5.359 4.470 0.001 0.000 0.270 211 S C 0.382 174.949 174.600 -0.055 0.000 1.243 211 S CA 0.387 58.537 58.200 -0.083 0.000 0.999 211 S CB 1.500 64.686 63.200 -0.024 0.000 0.973 211 S HN 2.101 nan 8.310 nan 0.000 0.544 212 G N -0.076 108.724 108.800 -0.001 0.000 2.418 212 G HA2 0.026 3.986 3.960 0.001 0.000 0.206 212 G HA3 0.026 3.986 3.960 0.001 0.000 0.206 212 G C -0.112 174.828 174.900 0.067 0.000 1.202 212 G CA -0.244 44.877 45.100 0.034 0.000 1.061 212 G HN 2.235 nan 8.290 nan 0.000 0.563 213 C N -1.487 117.868 119.300 0.091 0.000 3.044 213 C HA 0.904 5.364 4.460 0.001 0.000 0.315 213 C C -0.156 174.903 174.990 0.116 0.000 1.320 213 C CA -0.956 58.115 59.018 0.089 0.000 1.582 213 C CB 1.325 29.080 27.740 0.025 0.000 2.039 213 C HN 0.939 nan 8.230 nan 0.000 0.466 214 E N 0.970 121.188 120.200 0.029 0.000 2.194 214 E HA 0.503 4.854 4.350 0.001 0.000 0.284 214 E C -0.429 176.100 176.600 -0.119 0.000 1.035 214 E CA -0.304 56.046 56.400 -0.083 0.000 0.836 214 E CB 1.508 31.117 29.700 -0.152 0.000 1.070 214 E HN 0.706 nan 8.360 nan 0.000 0.401 215 V N 0.129 119.969 119.914 -0.125 0.000 2.588 215 V HA 0.848 4.969 4.120 0.001 0.000 0.304 215 V C 0.170 176.189 176.094 -0.126 0.000 1.042 215 V CA -0.838 61.397 62.300 -0.109 0.000 0.877 215 V CB 1.652 33.434 31.823 -0.068 0.000 0.996 215 V HN 0.625 nan 8.190 nan 0.000 0.425 216 G N 1.268 109.998 108.800 -0.118 0.000 2.454 216 G HA2 0.631 4.592 3.960 0.001 0.000 0.329 216 G HA3 0.631 4.592 3.960 0.001 0.000 0.329 216 G C -1.089 173.761 174.900 -0.083 0.000 1.177 216 G CA -0.648 44.390 45.100 -0.103 0.000 0.951 216 G HN 1.314 nan 8.290 nan 0.000 0.485 217 C N 1.214 120.477 119.300 -0.063 0.000 2.516 217 C HA 0.778 5.238 4.460 0.001 0.000 0.338 217 C C 0.306 175.260 174.990 -0.060 0.000 1.132 217 C CA -0.326 58.648 59.018 -0.073 0.000 1.310 217 C CB -0.023 27.677 27.740 -0.067 0.000 1.898 217 C HN 1.095 nan 8.230 nan 0.000 0.452 218 A N 5.367 128.098 122.820 -0.147 0.000 2.289 218 A HA 0.735 5.056 4.320 0.001 0.000 0.298 218 A C -0.544 176.914 177.584 -0.210 0.000 1.208 218 A CA -0.227 51.671 52.037 -0.230 0.000 0.845 218 A CB 0.624 19.108 19.000 -0.860 0.000 1.125 218 A HN 1.032 nan 8.150 nan 0.000 0.517 219 V N 3.055 122.963 119.914 -0.010 0.000 2.680 219 V HA 0.667 4.788 4.120 0.001 0.000 0.309 219 V C -0.538 175.571 176.094 0.025 0.000 1.052 219 V CA -0.562 61.661 62.300 -0.128 0.000 0.908 219 V CB 1.536 33.119 31.823 -0.399 0.000 1.001 219 V HN 0.894 nan 8.190 nan 0.000 0.431 220 L N 3.209 124.392 121.223 -0.067 0.000 2.431 220 L HA 1.031 5.371 4.340 0.001 0.000 0.266 220 L C -0.163 176.687 176.870 -0.034 0.000 0.978 220 L CA 0.860 55.724 54.840 0.040 0.000 0.822 220 L CB 1.935 44.039 42.059 0.076 0.000 1.310 220 L HN 1.140 nan 8.230 nan 0.000 0.409 221 G N 2.450 111.270 108.800 0.033 0.000 2.381 221 G HA2 -0.012 3.949 3.960 0.001 0.000 0.672 221 G HA3 -0.012 3.949 3.960 0.001 0.000 0.672 221 G C -1.728 173.232 174.900 0.101 0.000 1.324 221 G CA -0.793 44.322 45.100 0.026 0.000 0.975 221 G HN 0.786 nan 8.290 nan 0.000 0.593 222 N N -0.394 118.347 118.700 0.068 0.000 2.485 222 N HA 0.602 5.343 4.740 0.001 0.000 0.280 222 N C 1.943 177.505 175.510 0.087 0.000 1.205 222 N CA 0.067 53.169 53.050 0.086 0.000 0.959 222 N CB 1.430 39.936 38.487 0.032 0.000 1.206 222 N HN 1.043 nan 8.380 nan 0.000 0.545 223 S N 0.238 115.995 115.700 0.095 0.000 2.393 223 S HA -0.323 4.147 4.470 0.001 0.000 0.235 223 S C 1.767 176.393 174.600 0.044 0.000 1.061 223 S CA 1.842 60.091 58.200 0.082 0.000 1.129 223 S CB -0.945 62.287 63.200 0.053 0.000 1.011 223 S HN 0.690 nan 8.310 nan 0.000 0.436 224 A N 1.628 124.464 122.820 0.026 0.000 2.125 224 A HA 0.537 4.857 4.320 0.001 0.000 0.219 224 A C 1.196 178.781 177.584 0.002 0.000 1.156 224 A CA 1.104 53.148 52.037 0.012 0.000 0.671 224 A CB -0.702 18.302 19.000 0.007 0.000 0.794 224 A HN 1.506 nan 8.150 nan 0.000 0.459 225 A N -0.388 122.430 122.820 -0.003 0.000 2.497 225 A HA 0.597 4.917 4.320 0.001 0.000 0.280 225 A C -0.951 176.608 177.584 -0.042 0.000 1.065 225 A CA -0.428 51.597 52.037 -0.020 0.000 0.781 225 A CB 0.519 19.510 19.000 -0.016 0.000 1.289 225 A HN 0.207 nan 8.150 nan 0.000 0.415 226 L N 2.651 123.833 121.223 -0.068 0.000 2.296 226 L HA 0.593 4.933 4.340 0.001 0.000 0.286 226 L C -0.502 176.300 176.870 -0.114 0.000 1.023 226 L CA -1.059 53.706 54.840 -0.126 0.000 0.812 226 L CB 1.891 43.825 42.059 -0.208 0.000 1.223 226 L HN 0.406 nan 8.230 nan 0.000 0.421 227 V N 4.245 124.090 119.914 -0.115 0.000 2.370 227 V HA 0.376 4.497 4.120 0.001 0.000 0.279 227 V C 0.021 176.035 176.094 -0.133 0.000 1.029 227 V CA -0.580 61.661 62.300 -0.098 0.000 0.870 227 V CB 1.940 33.724 31.823 -0.065 0.000 0.984 227 V HN 0.524 nan 8.190 nan 0.000 0.451 228 V N 2.947 122.782 119.914 -0.130 0.000 2.581 228 V HA 0.997 5.118 4.120 0.001 0.000 0.303 228 V C 0.494 176.497 176.094 -0.151 0.000 1.041 228 V CA -0.242 61.967 62.300 -0.153 0.000 0.907 228 V CB 1.394 33.137 31.823 -0.134 0.000 0.994 228 V HN 0.803 nan 8.190 nan 0.000 0.442 229 G N 2.220 110.899 108.800 -0.201 0.000 2.563 229 G HA2 0.424 4.384 3.960 0.001 0.000 0.283 229 G HA3 0.424 4.384 3.960 0.001 0.000 0.283 229 G C -0.169 174.646 174.900 -0.141 0.000 1.309 229 G CA -0.668 44.319 45.100 -0.188 0.000 1.022 229 G HN 0.845 nan 8.290 nan 0.000 0.501 230 E N -0.730 119.399 120.200 -0.119 0.000 2.415 230 E HA 0.091 4.441 4.350 0.001 0.000 0.262 230 E C 0.261 176.802 176.600 -0.099 0.000 1.038 230 E CA -0.154 56.190 56.400 -0.093 0.000 0.921 230 E CB 1.419 31.074 29.700 -0.076 0.000 0.950 230 E HN 0.072 nan 8.360 nan 0.000 0.438 231 V N 3.527 123.392 119.914 -0.083 0.000 2.655 231 V HA -0.056 4.065 4.120 0.001 0.000 0.300 231 V C 0.523 176.568 176.094 -0.082 0.000 1.044 231 V CA 0.016 62.267 62.300 -0.081 0.000 1.095 231 V CB 0.655 32.438 31.823 -0.067 0.000 0.952 231 V HN 0.659 nan 8.190 nan 0.000 0.485 232 D N 3.998 124.342 120.400 -0.093 0.000 2.384 232 D HA 0.520 5.161 4.640 0.001 0.000 0.250 232 D C -0.476 175.760 176.300 -0.107 0.000 1.029 232 D CA -0.987 52.953 54.000 -0.098 0.000 0.990 232 D CB 1.631 42.366 40.800 -0.108 0.000 1.175 232 D HN 0.657 nan 8.370 nan 0.000 0.532 233 Q N 0.098 119.829 119.800 -0.115 0.000 2.271 233 Q HA 0.508 4.848 4.340 0.001 0.000 0.268 233 Q C -1.479 174.424 176.000 -0.161 0.000 1.021 233 Q CA -0.830 54.900 55.803 -0.122 0.000 0.802 233 Q CB 1.481 30.171 28.738 -0.080 0.000 1.282 233 Q HN 0.532 nan 8.270 nan 0.000 0.431 234 I N 3.157 123.602 120.570 -0.208 0.000 2.321 234 I HA 0.474 4.644 4.170 0.001 0.000 0.291 234 I C -0.447 175.581 176.117 -0.148 0.000 0.998 234 I CA -0.778 60.360 61.300 -0.269 0.000 1.227 234 I CB 1.407 39.107 38.000 -0.500 0.000 1.368 234 I HN 0.567 nan 8.210 nan 0.000 0.466 235 R N 6.162 126.597 120.500 -0.109 0.000 2.562 235 R HA 0.738 5.079 4.340 0.001 0.000 0.298 235 R C -1.264 175.005 176.300 -0.051 0.000 0.961 235 R CA -0.524 55.543 56.100 -0.054 0.000 0.881 235 R CB 2.006 32.285 30.300 -0.034 0.000 1.159 235 R HN 0.512 nan 8.270 nan 0.000 0.450 236 L N 2.888 124.097 121.223 -0.023 0.000 2.341 236 L HA 0.303 4.643 4.340 0.001 0.000 0.278 236 L C 1.199 178.052 176.870 -0.029 0.000 1.005 236 L CA -0.536 54.280 54.840 -0.040 0.000 0.818 236 L CB 2.124 44.184 42.059 0.001 0.000 1.259 236 L HN 0.749 nan 8.230 nan 0.000 0.418 237 Q N 3.105 122.850 119.800 -0.092 0.000 2.378 237 Q HA 0.036 4.377 4.340 0.001 0.000 0.205 237 Q C -0.613 175.475 176.000 0.147 0.000 0.954 237 Q CA 0.740 56.555 55.803 0.021 0.000 0.901 237 Q CB 0.207 28.983 28.738 0.062 0.000 0.981 237 Q HN 0.612 nan 8.270 nan 0.000 0.483 238 Y N -5.175 115.164 120.300 0.064 0.000 2.889 238 Y HA 0.502 5.052 4.550 0.001 0.000 0.379 238 Y C 0.162 176.114 175.900 0.088 0.000 1.179 238 Y CA -1.082 57.058 58.100 0.067 0.000 1.178 238 Y CB 0.151 38.639 38.460 0.048 0.000 1.460 238 Y HN 0.212 nan 8.280 nan 0.000 0.472 239 G N 0.935 109.928 108.800 0.321 0.000 2.553 239 G HA2 -0.014 3.947 3.960 0.001 0.000 0.242 239 G HA3 -0.014 3.947 3.960 0.001 0.000 0.242 239 G C -0.786 174.234 174.900 0.199 0.000 1.277 239 G CA 0.495 45.760 45.100 0.275 0.000 0.910 239 G HN 1.748 nan 8.290 nan 0.000 0.576 240 I N -3.430 117.246 120.570 0.177 0.000 3.108 240 I HA 0.836 5.007 4.170 0.001 0.000 0.312 240 I C -0.099 176.118 176.117 0.168 0.000 1.095 240 I CA -1.471 59.963 61.300 0.222 0.000 1.000 240 I CB 1.918 40.086 38.000 0.281 0.000 1.229 240 I HN 0.683 nan 8.210 nan 0.000 0.454 241 F N 3.538 123.501 119.950 0.022 0.000 2.467 241 F HA 0.490 5.018 4.527 0.001 0.000 0.362 241 F C 0.714 176.496 175.800 -0.030 0.000 1.090 241 F CA -0.530 57.453 58.000 -0.027 0.000 1.202 241 F CB 0.359 39.339 39.000 -0.033 0.000 1.113 241 F HN 0.655 nan 8.300 nan 0.000 0.541 242 R N 5.054 125.226 120.500 -0.547 0.000 2.481 242 R HA 0.125 4.466 4.340 0.001 0.000 0.396 242 R C 0.569 176.550 176.300 -0.531 0.000 0.950 242 R CA -0.260 55.533 56.100 -0.512 0.000 1.095 242 R CB -1.228 28.925 30.300 -0.246 0.000 1.472 242 R HN 0.611 nan 8.270 nan 0.000 0.628 243 I N 1.772 121.855 120.570 -0.811 0.000 2.143 243 I HA -0.346 3.825 4.170 0.001 0.000 0.245 243 I C 1.604 177.487 176.117 -0.390 0.000 1.068 243 I CA 1.954 62.949 61.300 -0.510 0.000 1.326 243 I CB -0.068 37.670 38.000 -0.436 0.000 1.028 243 I HN 0.414 nan 8.210 nan 0.000 0.412 244 H N 0.123 119.084 119.070 -0.181 0.000 2.545 244 H HA 0.003 4.560 4.556 0.001 0.000 0.282 244 H C 1.728 176.970 175.328 -0.143 0.000 1.020 244 H CA 0.936 56.945 56.048 -0.065 0.000 1.243 244 H CB -0.020 29.713 29.762 -0.049 0.000 1.377 244 H HN 0.548 nan 8.280 nan 0.000 0.581 245 Q N 0.766 120.472 119.800 -0.157 0.000 2.398 245 Q HA 0.047 4.388 4.340 0.001 0.000 0.204 245 Q C 0.543 176.487 176.000 -0.093 0.000 0.932 245 Q CA 0.161 55.864 55.803 -0.167 0.000 0.916 245 Q CB 0.500 29.088 28.738 -0.250 0.000 1.024 245 Q HN 0.625 nan 8.270 nan 0.000 0.504 246 E N 1.137 121.272 120.200 -0.108 0.000 2.409 246 E HA 0.148 4.499 4.350 0.001 0.000 0.257 246 E C 0.088 176.655 176.600 -0.055 0.000 1.150 246 E CA -0.239 56.113 56.400 -0.081 0.000 0.942 246 E CB 1.126 30.760 29.700 -0.109 0.000 0.979 246 E HN -0.014 nan 8.360 nan 0.000 0.447 247 V N -0.154 119.737 119.914 -0.037 0.000 2.583 247 V HA 0.091 4.211 4.120 0.001 0.000 0.287 247 V C 0.240 176.301 176.094 -0.056 0.000 1.051 247 V CA -0.755 61.529 62.300 -0.028 0.000 1.010 247 V CB 0.962 32.780 31.823 -0.009 0.000 0.988 247 V HN 0.705 nan 8.190 nan 0.000 0.478 248 E N 3.949 124.117 120.200 -0.053 0.000 2.210 248 E HA -0.161 4.190 4.350 0.001 0.000 0.201 248 E C -1.426 175.069 176.600 -0.176 0.000 1.339 248 E CA 0.887 57.237 56.400 -0.082 0.000 0.699 248 E CB -0.841 28.826 29.700 -0.055 0.000 1.126 248 E HN 0.941 nan 8.360 nan 0.000 0.355 249 P HA -0.223 nan 4.420 nan 0.000 0.217 249 P C 1.143 177.985 177.300 -0.762 0.000 1.148 249 P CA 1.473 64.253 63.100 -0.533 0.000 0.828 249 P CB 0.153 31.449 31.700 -0.674 0.000 0.783 250 E N 0.898 120.708 120.200 -0.650 0.000 2.333 250 E HA -0.153 4.197 4.350 0.001 0.000 0.198 250 E C 1.540 178.018 176.600 -0.204 0.000 1.007 250 E CA 0.936 57.088 56.400 -0.413 0.000 0.845 250 E CB -0.975 28.664 29.700 -0.102 0.000 0.766 250 E HN 0.360 nan 8.360 nan 0.000 0.507 251 K N 0.506 120.797 120.400 -0.181 0.000 2.487 251 K HA 0.180 4.501 4.320 0.001 0.000 0.192 251 K C 0.328 176.874 176.600 -0.089 0.000 1.027 251 K CA 0.569 56.796 56.287 -0.100 0.000 1.054 251 K CB 0.213 32.670 32.500 -0.072 0.000 0.824 251 K HN 0.264 nan 8.250 nan 0.000 0.510 252 G N 0.791 109.514 108.800 -0.128 0.000 2.576 252 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 252 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 252 G C -0.767 174.084 174.900 -0.082 0.000 1.242 252 G CA -0.650 44.402 45.100 -0.080 0.000 0.819 252 G HN 0.034 nan 8.290 nan 0.000 0.655 253 S N -0.508 115.163 115.700 -0.048 0.000 2.592 253 S HA 0.490 4.961 4.470 0.001 0.000 0.271 253 S C 1.293 175.874 174.600 -0.032 0.000 1.326 253 S CA 0.342 58.517 58.200 -0.041 0.000 1.024 253 S CB 1.007 64.219 63.200 0.020 0.000 0.921 253 S HN 0.536 nan 8.310 nan 0.000 0.527 254 E N 2.689 122.871 120.200 -0.031 0.000 2.250 254 E HA -0.047 4.304 4.350 0.001 0.000 0.192 254 E C 1.223 177.800 176.600 -0.038 0.000 0.986 254 E CA 0.929 57.329 56.400 0.001 0.000 0.849 254 E CB -0.229 29.499 29.700 0.047 0.000 0.797 254 E HN 0.930 nan 8.360 nan 0.000 0.482 255 N N -0.377 118.226 118.700 -0.163 0.000 2.184 255 N HA 0.249 4.990 4.740 0.001 0.000 0.206 255 N C 0.165 175.538 175.510 -0.228 0.000 1.151 255 N CA -0.025 52.776 53.050 -0.416 0.000 0.878 255 N CB 0.841 38.696 38.487 -1.053 0.000 1.014 255 N HN -0.083 nan 8.380 nan 0.000 0.512 256 A N 0.586 123.360 122.820 -0.077 0.000 2.414 256 A HA 0.648 4.969 4.320 0.001 0.000 0.306 256 A C -1.161 176.408 177.584 -0.024 0.000 1.054 256 A CA -0.593 51.430 52.037 -0.023 0.000 0.724 256 A CB 2.052 21.128 19.000 0.128 0.000 1.267 256 A HN 0.026 nan 8.150 nan 0.000 0.418 257 V N 3.227 123.109 119.914 -0.053 0.000 2.409 257 V HA 0.399 4.520 4.120 0.001 0.000 0.291 257 V C -0.489 175.552 176.094 -0.087 0.000 1.020 257 V CA -0.139 62.130 62.300 -0.051 0.000 0.848 257 V CB 1.225 33.024 31.823 -0.039 0.000 0.990 257 V HN 0.725 nan 8.190 nan 0.000 0.430 258 I N 4.024 124.543 120.570 -0.083 0.000 2.354 258 I HA 0.473 4.643 4.170 0.001 0.000 0.292 258 I C 0.158 176.231 176.117 -0.073 0.000 0.989 258 I CA -0.056 61.176 61.300 -0.114 0.000 1.188 258 I CB 1.902 39.828 38.000 -0.123 0.000 1.342 258 I HN 0.509 nan 8.210 nan 0.000 0.457 259 T N 5.793 120.301 114.554 -0.077 0.000 2.823 259 T HA 0.674 5.024 4.350 0.001 0.000 0.279 259 T C -0.482 174.182 174.700 -0.060 0.000 0.998 259 T CA -0.550 61.517 62.100 -0.056 0.000 0.994 259 T CB 1.940 70.778 68.868 -0.049 0.000 0.960 259 T HN 0.288 nan 8.240 nan 0.000 0.448 260 V N 3.413 123.298 119.914 -0.049 0.000 2.697 260 V HA 0.401 4.522 4.120 0.001 0.000 0.300 260 V C -2.477 173.593 176.094 -0.041 0.000 1.115 260 V CA -1.794 60.476 62.300 -0.051 0.000 0.912 260 V CB 1.286 33.077 31.823 -0.052 0.000 1.024 260 V HN 0.707 nan 8.190 nan 0.000 0.431 261 P HA 0.475 nan 4.420 nan 0.000 0.272 261 P C -0.020 177.252 177.300 -0.046 0.000 1.240 261 P CA -0.149 62.923 63.100 -0.047 0.000 0.791 261 P CB 0.495 32.170 31.700 -0.042 0.000 0.978 262 A N 1.043 123.832 122.820 -0.051 0.000 2.531 262 A HA 0.048 4.368 4.320 0.001 0.000 0.236 262 A C 0.475 178.037 177.584 -0.037 0.000 1.062 262 A CA 0.021 52.029 52.037 -0.049 0.000 0.760 262 A CB -0.360 18.608 19.000 -0.052 0.000 0.995 262 A HN 0.558 nan 8.150 nan 0.000 0.501 263 D N 1.784 122.164 120.400 -0.034 0.000 2.600 263 D HA 0.412 5.053 4.640 0.001 0.000 0.226 263 D C -0.504 175.783 176.300 -0.022 0.000 1.119 263 D CA 0.570 54.555 54.000 -0.025 0.000 1.051 263 D CB -0.872 39.915 40.800 -0.022 0.000 1.106 263 D HN 0.398 nan 8.370 nan 0.000 0.491 264 L N 0.622 121.832 121.223 -0.022 0.000 2.469 264 L HA 0.319 4.660 4.340 0.001 0.000 0.256 264 L C 0.551 177.410 176.870 -0.018 0.000 1.006 264 L CA -1.126 53.703 54.840 -0.019 0.000 0.832 264 L CB 1.955 44.001 42.059 -0.022 0.000 1.421 264 L HN 0.101 nan 8.230 nan 0.000 0.410 265 S N 0.412 116.103 115.700 -0.015 0.000 2.598 265 S HA 0.229 4.699 4.470 0.001 0.000 0.256 265 S C 1.001 175.591 174.600 -0.018 0.000 1.350 265 S CA 0.190 58.381 58.200 -0.015 0.000 0.984 265 S CB 1.101 64.294 63.200 -0.012 0.000 0.930 265 S HN 0.744 nan 8.310 nan 0.000 0.577 266 A N -0.527 122.283 122.820 -0.017 0.000 2.167 266 A HA 0.058 4.379 4.320 0.001 0.000 0.214 266 A C 2.065 179.638 177.584 -0.019 0.000 1.151 266 A CA 0.929 52.954 52.037 -0.020 0.000 0.735 266 A CB -0.729 18.260 19.000 -0.019 0.000 0.802 266 A HN 0.938 nan 8.150 nan 0.000 0.467 267 E N -0.089 120.101 120.200 -0.016 0.000 2.122 267 E HA -0.134 4.216 4.350 0.001 0.000 0.190 267 E C 1.798 178.389 176.600 -0.015 0.000 0.977 267 E CA 0.896 57.287 56.400 -0.014 0.000 0.820 267 E CB -0.055 29.639 29.700 -0.011 0.000 0.770 267 E HN 0.736 nan 8.360 nan 0.000 0.462 268 E N 0.264 120.455 120.200 -0.015 0.000 2.152 268 E HA -0.115 4.236 4.350 0.001 0.000 0.192 268 E C 2.207 178.795 176.600 -0.020 0.000 0.983 268 E CA 0.522 56.913 56.400 -0.015 0.000 0.818 268 E CB 0.211 29.904 29.700 -0.012 0.000 0.758 268 E HN 0.119 nan 8.360 nan 0.000 0.467 269 R N -0.492 119.993 120.500 -0.025 0.000 2.073 269 R HA -0.042 4.299 4.340 0.001 0.000 0.229 269 R C 2.471 178.751 176.300 -0.034 0.000 1.120 269 R CA 1.040 57.121 56.100 -0.032 0.000 0.967 269 R CB -0.445 29.834 30.300 -0.036 0.000 0.862 269 R HN 0.189 nan 8.270 nan 0.000 0.436 270 G N 1.010 109.792 108.800 -0.029 0.000 2.446 270 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 270 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 270 G C 1.493 176.377 174.900 -0.026 0.000 1.168 270 G CA 0.562 45.644 45.100 -0.029 0.000 0.771 270 G HN 0.233 nan 8.290 nan 0.000 0.551 271 R N -0.176 120.312 120.500 -0.020 0.000 2.083 271 R HA -0.041 4.299 4.340 0.001 0.000 0.237 271 R C 2.667 178.956 176.300 -0.017 0.000 1.137 271 R CA 1.498 57.589 56.100 -0.015 0.000 0.951 271 R CB -0.368 29.925 30.300 -0.010 0.000 0.851 271 R HN 0.446 nan 8.270 nan 0.000 0.434 272 I N 0.637 121.193 120.570 -0.022 0.000 2.163 272 I HA -0.349 3.822 4.170 0.001 0.000 0.243 272 I C 2.452 178.549 176.117 -0.032 0.000 1.085 272 I CA 1.535 62.820 61.300 -0.026 0.000 1.347 272 I CB -0.349 37.632 38.000 -0.033 0.000 1.044 272 I HN 0.305 nan 8.210 nan 0.000 0.408 273 Q N 0.368 120.144 119.800 -0.041 0.000 2.045 273 Q HA -0.250 4.090 4.340 0.001 0.000 0.206 273 Q C 2.236 178.211 176.000 -0.042 0.000 0.991 273 Q CA 1.565 57.338 55.803 -0.050 0.000 0.851 273 Q CB -0.190 28.514 28.738 -0.058 0.000 0.911 273 Q HN 0.405 nan 8.270 nan 0.000 0.418 274 E N 0.034 120.215 120.200 -0.031 0.000 2.118 274 E HA -0.138 4.213 4.350 0.001 0.000 0.195 274 E C 2.115 178.709 176.600 -0.009 0.000 0.992 274 E CA 1.395 57.782 56.400 -0.022 0.000 0.804 274 E CB -0.468 29.223 29.700 -0.016 0.000 0.741 274 E HN 0.347 nan 8.360 nan 0.000 0.458 275 T N 1.264 115.814 114.554 -0.006 0.000 2.746 275 T HA -0.144 4.206 4.350 0.001 0.000 0.267 275 T C 2.204 176.913 174.700 0.014 0.000 1.039 275 T CA 1.754 63.857 62.100 0.006 0.000 1.142 275 T CB -0.543 68.328 68.868 0.004 0.000 0.866 275 T HN 0.257 nan 8.240 nan 0.000 0.444 276 V N 1.453 121.368 119.914 0.002 0.000 2.343 276 V HA -0.182 3.938 4.120 0.001 0.000 0.247 276 V C 2.368 178.481 176.094 0.031 0.000 1.051 276 V CA 2.337 64.646 62.300 0.015 0.000 1.036 276 V CB -0.765 31.047 31.823 -0.018 0.000 0.654 276 V HN 0.341 nan 8.190 nan 0.000 0.451 277 K N 0.305 120.697 120.400 -0.013 0.000 2.103 277 K HA -0.164 4.157 4.320 0.001 0.000 0.207 277 K C 2.274 178.918 176.600 0.072 0.000 1.048 277 K CA 1.727 58.007 56.287 -0.012 0.000 0.930 277 K CB -0.096 32.376 32.500 -0.047 0.000 0.716 277 K HN 0.559 nan 8.250 nan 0.000 0.444 278 K N 0.517 120.951 120.400 0.057 0.000 2.167 278 K HA 0.002 4.323 4.320 0.001 0.000 0.203 278 K C 2.047 178.697 176.600 0.083 0.000 1.052 278 K CA 0.993 57.319 56.287 0.065 0.000 0.956 278 K CB -0.259 32.266 32.500 0.041 0.000 0.735 278 K HN 0.196 nan 8.250 nan 0.000 0.451 279 I N 0.389 121.011 120.570 0.086 0.000 2.208 279 I HA -0.327 3.843 4.170 0.001 0.000 0.245 279 I C 2.430 178.615 176.117 0.113 0.000 1.097 279 I CA 1.419 62.770 61.300 0.085 0.000 1.363 279 I CB -0.327 37.718 38.000 0.075 0.000 1.051 279 I HN 0.028 nan 8.210 nan 0.000 0.413 280 Y N 1.797 122.099 120.300 0.003 0.000 2.145 280 Y HA -0.275 4.275 4.550 0.001 0.000 0.286 280 Y C 2.462 178.365 175.900 0.004 0.000 1.145 280 Y CA 1.778 59.881 58.100 0.004 0.000 1.148 280 Y CB -0.086 38.378 38.460 0.007 0.000 0.981 280 Y HN -0.028 nan 8.280 nan 0.000 0.507 281 K N -0.957 119.582 120.400 0.230 0.000 2.097 281 K HA -0.106 4.214 4.320 0.001 0.000 0.205 281 K C 2.286 178.912 176.600 0.044 0.000 1.050 281 K CA 1.713 58.075 56.287 0.126 0.000 0.938 281 K CB -0.634 31.933 32.500 0.112 0.000 0.718 281 K HN 0.500 nan 8.250 nan 0.000 0.442 282 T N 0.819 115.398 114.554 0.042 0.000 2.833 282 T HA -0.056 4.295 4.350 0.001 0.000 0.269 282 T C 1.712 176.406 174.700 -0.009 0.000 1.054 282 T CA 1.047 63.159 62.100 0.019 0.000 1.135 282 T CB -0.399 68.486 68.868 0.029 0.000 0.869 282 T HN 0.016 nan 8.240 nan 0.000 0.466 283 L N -0.030 121.171 121.223 -0.037 0.000 2.509 283 L HA 0.287 4.627 4.340 0.001 0.000 0.222 283 L C 1.871 178.681 176.870 -0.100 0.000 1.123 283 L CA 0.368 55.164 54.840 -0.072 0.000 0.856 283 L CB -0.138 41.864 42.059 -0.095 0.000 0.985 283 L HN 0.522 nan 8.230 nan 0.000 0.456 284 G N -0.029 108.709 108.800 -0.103 0.000 2.198 284 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 284 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 284 G C 0.212 175.006 174.900 -0.177 0.000 1.042 284 G CA -0.040 44.998 45.100 -0.103 0.000 0.791 284 G HN 0.318 nan 8.290 nan 0.000 0.502 285 C N -0.140 118.931 119.300 -0.380 0.000 2.595 285 C HA 0.831 5.292 4.460 0.001 0.000 0.384 285 C C 0.946 175.693 174.990 -0.405 0.000 1.289 285 C CA 0.245 58.904 59.018 -0.599 0.000 2.372 285 C CB 0.584 27.472 27.740 -1.421 0.000 2.593 285 C HN 0.997 nan 8.230 nan 0.000 0.639 286 R N 0.636 121.022 120.500 -0.190 0.000 2.734 286 R HA 0.704 5.045 4.340 0.001 0.000 0.271 286 R C 0.342 176.698 176.300 0.093 0.000 1.021 286 R CA 0.055 56.181 56.100 0.045 0.000 0.893 286 R CB 0.537 30.830 30.300 -0.011 0.000 1.244 286 R HN 1.165 nan 8.270 nan 0.000 0.464 287 G N 0.736 109.608 108.800 0.120 0.000 5.353 287 G HA2 -0.259 3.701 3.960 0.001 0.000 0.283 287 G HA3 -0.259 3.701 3.960 0.001 0.000 0.283 287 G C -0.236 174.754 174.900 0.149 0.000 1.457 287 G CA 0.485 45.622 45.100 0.062 0.000 0.951 287 G HN 1.233 nan 8.290 nan 0.000 0.731 288 L N -2.955 118.385 121.223 0.195 0.000 2.775 288 L HA 0.894 5.234 4.340 0.001 0.000 0.263 288 L C -0.666 176.372 176.870 0.281 0.000 1.017 288 L CA -0.426 54.571 54.840 0.262 0.000 0.891 288 L CB 1.629 43.755 42.059 0.112 0.000 1.482 288 L HN 2.216 nan 8.230 nan 0.000 0.410 289 A N 1.257 124.300 122.820 0.372 0.000 2.597 289 A HA 0.691 5.012 4.320 0.001 0.000 0.292 289 A C -1.733 176.021 177.584 0.284 0.000 1.057 289 A CA -0.725 51.457 52.037 0.240 0.000 0.674 289 A CB 1.987 21.119 19.000 0.222 0.000 1.278 289 A HN 0.839 nan 8.150 nan 0.000 0.416 290 R N 1.279 121.877 120.500 0.164 0.000 2.229 290 R HA 0.575 4.916 4.340 0.001 0.000 0.332 290 R C -1.397 174.963 176.300 0.099 0.000 0.989 290 R CA -0.321 55.890 56.100 0.184 0.000 0.842 290 R CB 1.033 31.428 30.300 0.158 0.000 1.119 290 R HN 0.527 nan 8.270 nan 0.000 0.456 291 V N 5.145 125.114 119.914 0.091 0.000 2.368 291 V HA 0.152 4.272 4.120 0.001 0.000 0.266 291 V C -0.375 175.707 176.094 -0.021 0.000 1.045 291 V CA -0.498 61.828 62.300 0.043 0.000 0.899 291 V CB 1.175 33.036 31.823 0.063 0.000 1.006 291 V HN 0.713 nan 8.190 nan 0.000 0.470 292 D N 5.807 126.170 120.400 -0.061 0.000 2.193 292 D HA 0.674 5.314 4.640 0.001 0.000 0.244 292 D C -0.199 175.974 176.300 -0.211 0.000 1.064 292 D CA -0.088 53.828 54.000 -0.141 0.000 0.845 292 D CB 1.930 42.633 40.800 -0.161 0.000 1.148 292 D HN 0.377 nan 8.370 nan 0.000 0.464 293 M N 0.943 120.386 119.600 -0.261 0.000 2.658 293 M HA 0.465 4.946 4.480 0.001 0.000 0.295 293 M C -1.064 174.986 176.300 -0.417 0.000 1.248 293 M CA -0.903 54.231 55.300 -0.277 0.000 0.843 293 M CB 2.090 34.624 32.600 -0.110 0.000 1.749 293 M HN 0.114 nan 8.290 nan 0.000 0.464 294 F N 1.846 121.773 119.950 -0.037 0.000 2.420 294 F HA 0.503 5.031 4.527 0.001 0.000 0.342 294 F C -0.403 175.378 175.800 -0.032 0.000 1.113 294 F CA -0.783 57.191 58.000 -0.043 0.000 1.059 294 F CB 0.978 39.949 39.000 -0.048 0.000 1.128 294 F HN 0.235 nan 8.300 nan 0.000 0.475 295 L N 4.689 126.000 121.223 0.146 0.000 2.283 295 L HA 0.391 4.732 4.340 0.001 0.000 0.281 295 L C -0.222 176.690 176.870 0.069 0.000 1.033 295 L CA -0.223 54.663 54.840 0.077 0.000 0.848 295 L CB 0.444 42.523 42.059 0.032 0.000 1.226 295 L HN 0.588 nan 8.230 nan 0.000 0.429 296 Q N 2.602 122.437 119.800 0.058 0.000 2.421 296 Q HA 0.033 4.374 4.340 0.001 0.000 0.255 296 Q C 0.396 176.409 176.000 0.022 0.000 1.013 296 Q CA -0.152 55.670 55.803 0.032 0.000 0.895 296 Q CB 0.876 29.625 28.738 0.019 0.000 1.271 296 Q HN 0.588 nan 8.270 nan 0.000 0.460 297 D N 1.590 122.000 120.400 0.016 0.000 2.182 297 D HA -0.203 4.437 4.640 0.001 0.000 0.201 297 D C 1.761 178.067 176.300 0.011 0.000 0.986 297 D CA 1.201 55.209 54.000 0.013 0.000 0.847 297 D CB -0.114 40.693 40.800 0.012 0.000 0.942 297 D HN 0.583 nan 8.370 nan 0.000 0.467 298 R N 0.780 121.286 120.500 0.011 0.000 2.241 298 R HA -0.085 4.256 4.340 0.001 0.000 0.224 298 R C 1.384 177.690 176.300 0.010 0.000 1.101 298 R CA 1.505 57.611 56.100 0.009 0.000 0.995 298 R CB -0.390 29.915 30.300 0.009 0.000 0.870 298 R HN 0.155 nan 8.270 nan 0.000 0.463 299 G N 0.804 109.611 108.800 0.012 0.000 2.157 299 G HA2 -0.286 3.675 3.960 0.001 0.000 0.248 299 G HA3 -0.286 3.675 3.960 0.001 0.000 0.248 299 G C -0.147 174.762 174.900 0.015 0.000 0.979 299 G CA 0.216 45.323 45.100 0.012 0.000 0.650 299 G HN 0.403 nan 8.290 nan 0.000 0.529 300 R N -0.351 120.160 120.500 0.018 0.000 2.457 300 R HA 0.648 4.988 4.340 0.001 0.000 0.284 300 R C 0.116 176.437 176.300 0.035 0.000 1.024 300 R CA -0.653 55.461 56.100 0.022 0.000 1.025 300 R CB 1.153 31.464 30.300 0.018 0.000 1.063 300 R HN 0.250 nan 8.270 nan 0.000 0.493 301 I N 2.727 123.318 120.570 0.034 0.000 2.304 301 I HA 0.193 4.364 4.170 0.001 0.000 0.291 301 I C -0.335 175.816 176.117 0.057 0.000 1.018 301 I CA -0.658 60.669 61.300 0.045 0.000 1.260 301 I CB 1.491 39.506 38.000 0.024 0.000 1.390 301 I HN 0.163 nan 8.210 nan 0.000 0.475 302 V N 7.012 126.987 119.914 0.101 0.000 2.513 302 V HA 0.337 4.458 4.120 0.001 0.000 0.299 302 V C 0.190 176.359 176.094 0.125 0.000 1.035 302 V CA -0.823 61.550 62.300 0.123 0.000 0.889 302 V CB 2.154 34.073 31.823 0.158 0.000 0.988 302 V HN 0.532 nan 8.190 nan 0.000 0.440 303 L N 3.233 124.510 121.223 0.089 0.000 2.426 303 L HA 0.215 4.556 4.340 0.001 0.000 0.271 303 L C 0.992 177.916 176.870 0.090 0.000 1.169 303 L CA 0.261 55.139 54.840 0.063 0.000 0.836 303 L CB 1.148 43.277 42.059 0.118 0.000 1.112 303 L HN 0.944 nan 8.230 nan 0.000 0.465 304 N N 2.153 120.804 118.700 -0.082 0.000 2.638 304 N HA 0.069 4.810 4.740 0.001 0.000 0.220 304 N C -0.754 174.783 175.510 0.045 0.000 1.031 304 N CA 0.729 53.701 53.050 -0.130 0.000 1.062 304 N CB 0.560 38.596 38.487 -0.753 0.000 1.406 304 N HN 0.749 nan 8.380 nan 0.000 0.495 305 E N -1.571 118.596 120.200 -0.055 0.000 2.422 305 E HA 0.461 4.812 4.350 0.001 0.000 0.280 305 E C -1.756 174.811 176.600 -0.056 0.000 1.091 305 E CA -1.052 55.316 56.400 -0.054 0.000 0.849 305 E CB 1.561 31.218 29.700 -0.071 0.000 1.353 305 E HN -0.131 nan 8.360 nan 0.000 0.449 306 V N 1.321 121.199 119.914 -0.059 0.000 2.444 306 V HA 0.403 4.524 4.120 0.001 0.000 0.294 306 V C -1.103 174.970 176.094 -0.036 0.000 1.022 306 V CA -0.868 61.413 62.300 -0.032 0.000 0.850 306 V CB 1.245 33.049 31.823 -0.031 0.000 0.992 306 V HN 0.633 nan 8.190 nan 0.000 0.426 307 N N 2.352 121.044 118.700 -0.014 0.000 2.501 307 N HA 0.330 5.071 4.740 0.001 0.000 0.245 307 N C 1.138 176.645 175.510 -0.004 0.000 0.974 307 N CA -0.198 52.841 53.050 -0.019 0.000 0.941 307 N CB 1.698 40.166 38.487 -0.032 0.000 1.122 307 N HN 0.804 nan 8.380 nan 0.000 0.507 308 T N -0.161 114.392 114.554 -0.002 0.000 2.851 308 T HA -0.040 4.310 4.350 0.001 0.000 0.262 308 T C 0.783 175.505 174.700 0.036 0.000 1.043 308 T CA 0.570 62.676 62.100 0.010 0.000 1.140 308 T CB 0.168 69.032 68.868 -0.007 0.000 0.872 308 T HN 0.237 nan 8.240 nan 0.000 0.446 309 L N 4.151 125.420 121.223 0.078 0.000 2.494 309 L HA 0.437 4.778 4.340 0.001 0.000 0.251 309 L C -2.549 174.435 176.870 0.189 0.000 1.119 309 L CA -2.378 52.564 54.840 0.169 0.000 1.026 309 L CB 0.618 42.806 42.059 0.215 0.000 1.370 309 L HN 0.116 nan 8.230 nan 0.000 0.426 310 P HA 0.092 nan 4.420 nan 0.000 0.272 310 P C 0.177 177.367 177.300 -0.182 0.000 1.230 310 P CA -0.192 62.806 63.100 -0.171 0.000 0.788 310 P CB 0.926 32.423 31.700 -0.340 0.000 0.949 311 G N 0.544 109.172 108.800 -0.285 0.000 2.380 311 G HA2 0.135 4.096 3.960 0.001 0.000 0.242 311 G HA3 0.135 4.096 3.960 0.001 0.000 0.242 311 G C -0.326 174.476 174.900 -0.163 0.000 1.298 311 G CA -0.301 44.672 45.100 -0.211 0.000 0.878 311 G HN 0.352 nan 8.290 nan 0.000 0.542 312 F N 1.162 121.124 119.950 0.020 0.000 2.684 312 F HA 0.187 4.714 4.527 0.001 0.000 0.298 312 F C 1.948 177.712 175.800 -0.061 0.000 1.120 312 F CA -0.281 57.720 58.000 0.002 0.000 1.332 312 F CB -0.005 38.995 39.000 -0.000 0.000 0.986 312 F HN 0.535 nan 8.300 nan 0.000 0.524 313 T N -2.169 112.368 114.554 -0.028 0.000 2.734 313 T HA -0.005 4.346 4.350 0.001 0.000 0.314 313 T C 1.622 176.227 174.700 -0.158 0.000 1.057 313 T CA 0.129 62.129 62.100 -0.166 0.000 1.047 313 T CB 1.076 69.646 68.868 -0.495 0.000 0.991 313 T HN 0.261 nan 8.240 nan 0.000 0.540 314 S N 0.172 115.817 115.700 -0.091 0.000 2.547 314 S HA -0.075 4.395 4.470 0.001 0.000 0.235 314 S C 0.958 175.617 174.600 0.098 0.000 0.980 314 S CA 0.491 58.715 58.200 0.041 0.000 0.941 314 S CB -1.025 62.249 63.200 0.124 0.000 0.763 314 S HN 0.971 nan 8.310 nan 0.000 0.532 315 Y N -1.009 119.331 120.300 0.067 0.000 2.706 315 Y HA 0.647 5.198 4.550 0.001 0.000 0.255 315 Y C 0.233 176.161 175.900 0.047 0.000 1.163 315 Y CA -1.290 56.833 58.100 0.039 0.000 1.174 315 Y CB -0.542 37.926 38.460 0.014 0.000 1.200 315 Y HN 0.012 nan 8.280 nan 0.000 0.544 316 S N 1.342 116.957 115.700 -0.142 0.000 2.585 316 S HA 0.188 4.659 4.470 0.001 0.000 0.273 316 S C 1.131 175.728 174.600 -0.006 0.000 1.339 316 S CA -0.572 57.577 58.200 -0.085 0.000 1.028 316 S CB 0.921 64.050 63.200 -0.120 0.000 0.906 316 S HN 0.552 nan 8.310 nan 0.000 0.528 317 R N 0.573 121.085 120.500 0.020 0.000 2.092 317 R HA -0.100 4.240 4.340 0.001 0.000 0.231 317 R C 1.759 178.059 176.300 -0.001 0.000 1.119 317 R CA 1.253 57.360 56.100 0.013 0.000 0.970 317 R CB -0.313 29.997 30.300 0.016 0.000 0.864 317 R HN 0.737 nan 8.270 nan 0.000 0.440 318 Y N 2.381 122.575 120.300 -0.177 0.000 2.176 318 Y HA -0.002 4.549 4.550 0.001 0.000 0.291 318 Y C -0.943 174.857 175.900 -0.167 0.000 1.122 318 Y CA 0.698 58.677 58.100 -0.202 0.000 1.128 318 Y CB -0.745 37.521 38.460 -0.324 0.000 1.005 318 Y HN -0.071 nan 8.280 nan 0.000 0.509 319 P HA -0.198 nan 4.420 nan 0.000 0.216 319 P C 1.268 178.568 177.300 -0.000 0.000 1.150 319 P CA 1.961 65.110 63.100 0.082 0.000 0.837 319 P CB -0.178 31.593 31.700 0.119 0.000 0.786 320 R N -0.361 120.130 120.500 -0.015 0.000 2.070 320 R HA -0.046 4.295 4.340 0.001 0.000 0.233 320 R C 2.446 178.702 176.300 -0.073 0.000 1.137 320 R CA 1.803 57.887 56.100 -0.026 0.000 0.945 320 R CB -0.706 29.587 30.300 -0.012 0.000 0.845 320 R HN 0.074 nan 8.270 nan 0.000 0.430 321 M N -0.272 119.253 119.600 -0.125 0.000 2.213 321 M HA -0.192 4.289 4.480 0.001 0.000 0.263 321 M C 2.157 178.346 176.300 -0.185 0.000 1.062 321 M CA 1.317 56.519 55.300 -0.163 0.000 1.105 321 M CB -0.071 32.405 32.600 -0.206 0.000 1.385 321 M HN 0.230 nan 8.290 nan 0.000 0.417 322 M N -0.197 119.264 119.600 -0.231 0.000 2.099 322 M HA -0.097 4.384 4.480 0.001 0.000 0.262 322 M C 2.535 178.786 176.300 -0.082 0.000 1.067 322 M CA 1.815 57.004 55.300 -0.185 0.000 1.124 322 M CB -1.407 31.078 32.600 -0.193 0.000 1.353 322 M HN 0.323 nan 8.290 nan 0.000 0.410 323 A N 0.232 123.026 122.820 -0.045 0.000 1.940 323 A HA -0.020 4.301 4.320 0.001 0.000 0.219 323 A C 2.370 179.937 177.584 -0.027 0.000 1.176 323 A CA 2.077 54.105 52.037 -0.016 0.000 0.631 323 A CB -0.856 18.147 19.000 0.005 0.000 0.814 323 A HN 0.506 nan 8.150 nan 0.000 0.446 324 A N -0.598 122.196 122.820 -0.043 0.000 2.015 324 A HA 0.318 4.639 4.320 0.001 0.000 0.219 324 A C 2.098 179.654 177.584 -0.047 0.000 1.163 324 A CA 1.477 53.488 52.037 -0.042 0.000 0.646 324 A CB -0.581 18.390 19.000 -0.049 0.000 0.806 324 A HN 1.069 nan 8.150 nan 0.000 0.448 325 A N -1.609 121.175 122.820 -0.060 0.000 2.302 325 A HA 0.443 4.764 4.320 0.001 0.000 0.219 325 A C 1.565 179.125 177.584 -0.040 0.000 1.243 325 A CA 0.982 52.985 52.037 -0.057 0.000 0.856 325 A CB -0.969 17.983 19.000 -0.080 0.000 0.893 325 A HN 1.782 nan 8.150 nan 0.000 0.491 326 G N -0.842 107.941 108.800 -0.029 0.000 2.141 326 G HA2 -0.201 3.760 3.960 0.001 0.000 0.231 326 G HA3 -0.201 3.760 3.960 0.001 0.000 0.231 326 G C -0.023 174.872 174.900 -0.007 0.000 0.984 326 G CA 0.209 45.300 45.100 -0.015 0.000 0.660 326 G HN 0.527 nan 8.290 nan 0.000 0.525 327 I N 2.335 122.899 120.570 -0.009 0.000 2.359 327 I HA 0.388 4.558 4.170 0.001 0.000 0.284 327 I C 0.495 176.630 176.117 0.031 0.000 1.018 327 I CA -0.627 60.680 61.300 0.011 0.000 1.173 327 I CB 1.559 39.563 38.000 0.008 0.000 1.326 327 I HN 0.078 nan 8.210 nan 0.000 0.462 328 S N 5.082 120.808 115.700 0.042 0.000 2.669 328 S HA 0.332 4.802 4.470 0.001 0.000 0.270 328 S C 1.282 175.936 174.600 0.088 0.000 1.225 328 S CA -0.759 57.475 58.200 0.056 0.000 0.991 328 S CB 1.659 64.888 63.200 0.048 0.000 0.987 328 S HN 0.572 nan 8.310 nan 0.000 0.552 329 L N 1.776 123.063 121.223 0.106 0.000 1.978 329 L HA -0.139 4.202 4.340 0.001 0.000 0.218 329 L C -0.842 176.103 176.870 0.125 0.000 1.075 329 L CA 2.113 57.040 54.840 0.145 0.000 0.767 329 L CB -1.597 40.542 42.059 0.133 0.000 0.890 329 L HN 0.496 nan 8.230 nan 0.000 0.434 330 P HA -0.187 nan 4.420 nan 0.000 0.215 330 P C 1.367 178.732 177.300 0.107 0.000 1.157 330 P CA 1.383 64.539 63.100 0.092 0.000 0.868 330 P CB -0.070 31.676 31.700 0.076 0.000 0.788 331 E N -0.712 119.545 120.200 0.095 0.000 2.106 331 E HA -0.129 4.221 4.350 0.001 0.000 0.192 331 E C 2.011 178.676 176.600 0.109 0.000 0.984 331 E CA 0.670 57.125 56.400 0.092 0.000 0.806 331 E CB -0.552 29.189 29.700 0.068 0.000 0.750 331 E HN 0.211 nan 8.360 nan 0.000 0.458 332 L N 0.840 122.142 121.223 0.133 0.000 1.970 332 L HA -0.234 4.107 4.340 0.001 0.000 0.212 332 L C 2.486 179.459 176.870 0.173 0.000 1.071 332 L CA 1.183 56.131 54.840 0.180 0.000 0.751 332 L CB -0.314 41.911 42.059 0.277 0.000 0.889 332 L HN 0.179 nan 8.230 nan 0.000 0.432 333 I N -0.059 120.610 120.570 0.164 0.000 2.145 333 I HA -0.387 3.784 4.170 0.001 0.000 0.244 333 I C 2.206 178.362 176.117 0.066 0.000 1.075 333 I CA 1.923 63.303 61.300 0.133 0.000 1.332 333 I CB -0.531 37.518 38.000 0.081 0.000 1.033 333 I HN 0.428 nan 8.210 nan 0.000 0.410 334 D N 0.938 121.406 120.400 0.113 0.000 2.097 334 D HA -0.171 4.470 4.640 0.001 0.000 0.195 334 D C 2.343 178.710 176.300 0.111 0.000 0.989 334 D CA 1.472 55.576 54.000 0.173 0.000 0.827 334 D CB 0.024 40.971 40.800 0.245 0.000 0.966 334 D HN 0.174 nan 8.370 nan 0.000 0.456 335 R N -0.203 120.347 120.500 0.084 0.000 2.096 335 R HA -0.046 4.295 4.340 0.001 0.000 0.235 335 R C 2.605 178.910 176.300 0.009 0.000 1.127 335 R CA 0.750 56.882 56.100 0.053 0.000 0.968 335 R CB -0.435 29.898 30.300 0.054 0.000 0.861 335 R HN 0.303 nan 8.270 nan 0.000 0.440 336 L N 0.594 121.807 121.223 -0.016 0.000 2.012 336 L HA -0.205 4.135 4.340 0.001 0.000 0.210 336 L C 2.470 179.222 176.870 -0.197 0.000 1.073 336 L CA 1.405 56.169 54.840 -0.126 0.000 0.748 336 L CB -0.404 41.522 42.059 -0.222 0.000 0.891 336 L HN 0.160 nan 8.230 nan 0.000 0.431 337 I N -0.980 119.480 120.570 -0.183 0.000 2.286 337 I HA -0.264 3.907 4.170 0.001 0.000 0.248 337 I C 2.352 178.433 176.117 -0.061 0.000 1.115 337 I CA 0.996 62.189 61.300 -0.179 0.000 1.392 337 I CB -0.144 37.684 38.000 -0.286 0.000 1.065 337 I HN 0.030 nan 8.210 nan 0.000 0.418 338 V N 0.337 120.256 119.914 0.010 0.000 2.548 338 V HA -0.218 3.902 4.120 0.001 0.000 0.249 338 V C 2.250 178.336 176.094 -0.014 0.000 1.055 338 V CA 1.101 63.422 62.300 0.034 0.000 1.065 338 V CB -0.336 31.526 31.823 0.065 0.000 0.681 338 V HN 0.295 nan 8.190 nan 0.000 0.462 339 L N 0.358 121.557 121.223 -0.040 0.000 2.093 339 L HA -0.001 4.339 4.340 0.001 0.000 0.208 339 L C 2.612 179.421 176.870 -0.101 0.000 1.085 339 L CA 2.095 56.901 54.840 -0.058 0.000 0.755 339 L CB -1.611 40.417 42.059 -0.052 0.000 0.904 339 L HN 0.310 nan 8.230 nan 0.000 0.435 340 A N -0.713 122.023 122.820 -0.139 0.000 1.902 340 A HA -0.075 4.245 4.320 0.001 0.000 0.217 340 A C 1.448 178.957 177.584 -0.124 0.000 1.181 340 A CA 0.827 52.751 52.037 -0.187 0.000 0.623 340 A CB -0.596 18.279 19.000 -0.209 0.000 0.818 340 A HN 0.283 nan 8.150 nan 0.000 0.443 341 L N 0.000 121.184 121.223 -0.065 0.000 2.949 341 L HA 0.000 4.341 4.340 0.001 0.000 0.249 341 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 341 L CB 0.000 42.070 42.059 0.019 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502