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 1ek9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ENLXQVYQQA RLSNPELRKS AADRDAAFEK INEARSPLLP QLGLGADYTY DATA SEQUENCE SNGYRDANGI NSNATSASLQ LTQSIFDXSK WRALTLQEKA AGIQDVTYQT DATA SEQUENCE DQQTLILNTA TAYFNVLNAI DVLSYTQAQK EAIYRQLDQT TQRFNVGLVA DATA SEQUENCE ITDVQNARAQ YDTVLANELT ARNNLDNAVE QLRQITGNYY PELAALNVEN DATA SEQUENCE FKTDKPQPVN ALLKEAEKRN LSLLQARLSQ DLAREQIRQA QDGHLPTLDL DATA SEQUENCE TASTGISDTS YSGSKTRGAA GTQYDDSNXG QNKVGLSFSL PIYQGGXVNS DATA SEQUENCE QVKQAQYNFV GASEQLESAH RSVVQTVRSS FNNINASISS INAYKQAVVS DATA SEQUENCE AQSSLDAXEA GYSVGTRTIV DVLDATTTLY NAKQELANAR YNYLINQLNI DATA SEQUENCE KSALGTLNEQ DLLALNNALS KPVSTNPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 N N 1.880 120.592 118.700 0.020 0.000 2.447 2 N HA 0.325 5.064 4.740 -0.002 0.000 0.271 2 N C 0.398 175.833 175.510 -0.126 0.000 1.226 2 N CA -0.554 52.513 53.050 0.028 0.000 0.980 2 N CB 0.686 39.173 38.487 -0.001 0.000 1.206 2 N HN 0.142 nan 8.380 nan 0.000 0.558 6 V N 1.116 120.983 119.914 -0.078 0.000 2.295 6 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 6 V C 1.896 177.998 176.094 0.013 0.000 1.049 6 V CA 2.496 64.737 62.300 -0.098 0.000 1.024 6 V CB -0.535 31.165 31.823 -0.205 0.000 0.648 6 V HN 0.402 nan 8.190 nan 0.000 0.447 7 Y N 1.076 121.324 120.300 -0.086 0.000 2.181 7 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 7 Y C 2.683 178.573 175.900 -0.018 0.000 1.146 7 Y CA 1.665 59.732 58.100 -0.055 0.000 1.164 7 Y CB -0.306 38.102 38.460 -0.086 0.000 0.982 7 Y HN 0.268 nan 8.280 nan 0.000 0.515 8 Q N 0.425 120.109 119.800 -0.193 0.000 2.061 8 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 8 Q C 2.122 178.017 176.000 -0.176 0.000 0.984 8 Q CA 2.187 57.860 55.803 -0.216 0.000 0.846 8 Q CB -0.596 28.110 28.738 -0.054 0.000 0.902 8 Q HN 0.687 nan 8.270 nan 0.000 0.421 9 Q N 0.256 120.013 119.800 -0.072 0.000 2.124 9 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 9 Q C 2.077 178.046 176.000 -0.053 0.000 0.977 9 Q CA 1.385 57.178 55.803 -0.017 0.000 0.850 9 Q CB -0.207 28.588 28.738 0.095 0.000 0.901 9 Q HN 0.407 nan 8.270 nan 0.000 0.429 10 A N 1.172 123.933 122.820 -0.098 0.000 1.897 10 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 10 A C 2.039 179.521 177.584 -0.169 0.000 1.181 10 A CA 1.167 53.151 52.037 -0.089 0.000 0.620 10 A CB -0.410 18.568 19.000 -0.035 0.000 0.821 10 A HN 0.191 nan 8.150 nan 0.000 0.443 11 R N -0.130 120.147 120.500 -0.371 0.000 2.120 11 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 11 R C 1.880 178.092 176.300 -0.146 0.000 1.123 11 R CA 1.744 57.648 56.100 -0.327 0.000 0.975 11 R CB -0.441 29.525 30.300 -0.556 0.000 0.866 11 R HN 0.550 nan 8.270 nan 0.000 0.446 12 L N -0.931 120.220 121.223 -0.121 0.000 2.109 12 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 12 L C 2.115 178.966 176.870 -0.031 0.000 1.086 12 L CA 1.604 56.410 54.840 -0.057 0.000 0.760 12 L CB -0.537 41.495 42.059 -0.045 0.000 0.910 12 L HN 0.053 nan 8.230 nan 0.000 0.437 13 S N -1.800 113.882 115.700 -0.030 0.000 2.539 13 S HA 0.094 4.563 4.470 -0.002 0.000 0.221 13 S C 0.833 175.433 174.600 -0.000 0.000 0.987 13 S CA -0.567 57.627 58.200 -0.010 0.000 0.929 13 S CB -0.766 62.431 63.200 -0.006 0.000 0.832 13 S HN 0.453 nan 8.310 nan 0.000 0.492 14 N N 3.683 122.381 118.700 -0.003 0.000 2.440 14 N HA 0.071 4.810 4.740 -0.002 0.000 0.265 14 N C -1.526 173.999 175.510 0.026 0.000 1.239 14 N CA -0.803 52.255 53.050 0.013 0.000 0.909 14 N CB 1.271 39.766 38.487 0.013 0.000 1.066 14 N HN 0.186 nan 8.380 nan 0.000 0.474 15 P HA -0.038 nan 4.420 nan 0.000 0.222 15 P C 0.469 177.793 177.300 0.040 0.000 1.153 15 P CA 1.025 64.143 63.100 0.031 0.000 0.798 15 P CB 0.511 32.225 31.700 0.024 0.000 0.796 16 E N 0.014 120.238 120.200 0.041 0.000 2.072 16 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 16 E C 2.145 178.783 176.600 0.064 0.000 0.985 16 E CA 0.666 57.094 56.400 0.046 0.000 0.801 16 E CB -1.057 28.667 29.700 0.039 0.000 0.750 16 E HN 0.156 nan 8.360 nan 0.000 0.452 17 L N 0.201 121.463 121.223 0.064 0.000 2.044 17 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 17 L C 2.217 179.188 176.870 0.168 0.000 1.075 17 L CA 1.325 56.223 54.840 0.096 0.000 0.747 17 L CB -0.078 42.020 42.059 0.064 0.000 0.903 17 L HN 0.094 nan 8.230 nan 0.000 0.435 18 R N 0.003 120.572 120.500 0.114 0.000 2.105 18 R HA -0.251 4.088 4.340 -0.002 0.000 0.239 18 R C 2.215 178.565 176.300 0.083 0.000 1.135 18 R CA 1.804 57.962 56.100 0.097 0.000 0.967 18 R CB -0.221 30.113 30.300 0.055 0.000 0.861 18 R HN 0.180 nan 8.270 nan 0.000 0.442 19 K N 0.373 120.818 120.400 0.074 0.000 2.057 19 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 19 K C 2.065 178.716 176.600 0.085 0.000 1.049 19 K CA 1.991 58.315 56.287 0.063 0.000 0.931 19 K CB -0.392 32.139 32.500 0.052 0.000 0.714 19 K HN 0.012 nan 8.250 nan 0.000 0.440 20 S N -0.624 115.160 115.700 0.140 0.000 2.383 20 S HA -0.052 4.417 4.470 -0.002 0.000 0.227 20 S C 1.954 176.669 174.600 0.190 0.000 1.026 20 S CA 1.130 59.452 58.200 0.203 0.000 0.981 20 S CB -0.504 62.854 63.200 0.264 0.000 0.818 20 S HN 0.484 nan 8.310 nan 0.000 0.472 21 A N 1.247 124.151 122.820 0.141 0.000 1.930 21 A HA 0.265 4.584 4.320 -0.002 0.000 0.217 21 A C 2.455 179.964 177.584 -0.125 0.000 1.175 21 A CA 1.714 53.624 52.037 -0.212 0.000 0.627 21 A CB -1.333 17.591 19.000 -0.126 0.000 0.815 21 A HN 0.735 nan 8.150 nan 0.000 0.443 22 A N 0.435 123.239 122.820 -0.026 0.000 1.858 22 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 22 A C 1.759 179.345 177.584 0.003 0.000 1.190 22 A CA 1.913 53.944 52.037 -0.011 0.000 0.617 22 A CB -0.748 18.257 19.000 0.008 0.000 0.827 22 A HN 0.445 nan 8.150 nan 0.000 0.443 23 D N -0.672 119.742 120.400 0.023 0.000 2.133 23 D HA -0.206 4.432 4.640 -0.002 0.000 0.192 23 D C 2.033 178.355 176.300 0.036 0.000 1.001 23 D CA 1.547 55.566 54.000 0.032 0.000 0.844 23 D CB -0.408 40.422 40.800 0.050 0.000 0.944 23 D HN 0.508 nan 8.370 nan 0.000 0.447 24 R N 0.618 121.136 120.500 0.031 0.000 2.081 24 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 24 R C 1.349 177.745 176.300 0.161 0.000 1.131 24 R CA 1.431 57.581 56.100 0.084 0.000 0.960 24 R CB -0.023 30.272 30.300 -0.008 0.000 0.856 24 R HN 0.075 nan 8.270 nan 0.000 0.436 25 D N 0.436 120.870 120.400 0.056 0.000 2.117 25 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 25 D C 1.764 178.114 176.300 0.084 0.000 0.987 25 D CA 1.531 55.568 54.000 0.062 0.000 0.829 25 D CB -0.322 40.471 40.800 -0.011 0.000 0.961 25 D HN 0.362 nan 8.370 nan 0.000 0.460 26 A N 1.143 123.990 122.820 0.045 0.000 1.908 26 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 26 A C 2.334 179.931 177.584 0.023 0.000 1.181 26 A CA 2.480 54.534 52.037 0.028 0.000 0.627 26 A CB -0.767 18.240 19.000 0.013 0.000 0.818 26 A HN 0.251 nan 8.150 nan 0.000 0.445 27 A N -1.399 121.429 122.820 0.012 0.000 1.898 27 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 27 A C 1.988 179.488 177.584 -0.139 0.000 1.181 27 A CA 1.452 53.445 52.037 -0.073 0.000 0.620 27 A CB -0.722 18.206 19.000 -0.120 0.000 0.819 27 A HN 0.458 nan 8.150 nan 0.000 0.442 28 F N -0.090 119.847 119.950 -0.023 0.000 2.102 28 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 28 F C 2.435 178.223 175.800 -0.020 0.000 1.105 28 F CA 1.805 59.792 58.000 -0.021 0.000 1.239 28 F CB -0.227 38.756 39.000 -0.028 0.000 0.991 28 F HN 0.297 nan 8.300 nan 0.000 0.474 29 E N 1.017 121.300 120.200 0.138 0.000 2.110 29 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 29 E C 1.956 178.571 176.600 0.025 0.000 0.988 29 E CA 1.358 57.800 56.400 0.070 0.000 0.804 29 E CB -0.321 29.407 29.700 0.046 0.000 0.745 29 E HN 0.261 nan 8.360 nan 0.000 0.458 30 K N -0.039 120.360 120.400 -0.001 0.000 2.360 30 K HA -0.076 4.243 4.320 -0.002 0.000 0.201 30 K C 1.883 178.461 176.600 -0.037 0.000 1.046 30 K CA 1.066 57.338 56.287 -0.026 0.000 0.945 30 K CB -0.187 32.288 32.500 -0.042 0.000 0.750 30 K HN 0.234 nan 8.250 nan 0.000 0.464 31 I N 0.920 121.470 120.570 -0.033 0.000 2.286 31 I HA -0.320 3.849 4.170 -0.002 0.000 0.248 31 I C 1.547 177.652 176.117 -0.021 0.000 1.115 31 I CA 1.482 62.763 61.300 -0.031 0.000 1.392 31 I CB -0.439 37.556 38.000 -0.008 0.000 1.065 31 I HN 0.313 nan 8.210 nan 0.000 0.418 32 N N 0.527 119.223 118.700 -0.007 0.000 2.084 32 N HA -0.248 4.491 4.740 -0.002 0.000 0.190 32 N C 1.890 177.381 175.510 -0.032 0.000 1.030 32 N CA 1.205 54.246 53.050 -0.014 0.000 0.849 32 N CB -0.145 38.341 38.487 -0.002 0.000 1.012 32 N HN 0.406 nan 8.380 nan 0.000 0.423 33 E N 1.114 121.295 120.200 -0.031 0.000 2.077 33 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 33 E C 1.914 178.479 176.600 -0.059 0.000 0.989 33 E CA 1.060 57.435 56.400 -0.041 0.000 0.800 33 E CB -0.056 29.623 29.700 -0.035 0.000 0.746 33 E HN 0.388 nan 8.360 nan 0.000 0.452 34 A N 1.319 124.102 122.820 -0.062 0.000 1.969 34 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 34 A C 2.208 179.725 177.584 -0.113 0.000 1.169 34 A CA 1.334 53.323 52.037 -0.080 0.000 0.635 34 A CB -0.484 18.474 19.000 -0.070 0.000 0.810 34 A HN 0.213 nan 8.150 nan 0.000 0.445 35 R N 0.240 120.676 120.500 -0.107 0.000 2.148 35 R HA -0.095 4.244 4.340 -0.002 0.000 0.223 35 R C 2.397 178.599 176.300 -0.162 0.000 1.088 35 R CA 1.386 57.397 56.100 -0.149 0.000 0.985 35 R CB -0.232 30.009 30.300 -0.099 0.000 0.880 35 R HN 0.651 nan 8.270 nan 0.000 0.451 36 S N 0.660 116.291 115.700 -0.115 0.000 2.402 36 S HA -0.015 4.454 4.470 -0.002 0.000 0.233 36 S C -0.997 173.536 174.600 -0.113 0.000 1.030 36 S CA 0.709 58.850 58.200 -0.097 0.000 1.003 36 S CB -0.794 62.366 63.200 -0.068 0.000 0.813 36 S HN 0.260 nan 8.310 nan 0.000 0.477 37 P HA 0.161 nan 4.420 nan 0.000 0.233 37 P C 1.090 178.284 177.300 -0.177 0.000 1.167 37 P CA 0.583 63.600 63.100 -0.139 0.000 0.770 37 P CB -0.155 31.460 31.700 -0.142 0.000 0.837 38 L N -2.384 118.692 121.223 -0.245 0.000 2.558 38 L HA 0.067 4.406 4.340 -0.002 0.000 0.225 38 L C 0.695 177.457 176.870 -0.179 0.000 1.128 38 L CA 0.107 54.759 54.840 -0.315 0.000 0.868 38 L CB -0.175 41.548 42.059 -0.561 0.000 1.006 38 L HN -0.008 nan 8.230 nan 0.000 0.454 39 L N -0.943 120.205 121.223 -0.126 0.000 2.331 39 L HA 0.452 4.791 4.340 -0.002 0.000 0.268 39 L C -2.150 174.691 176.870 -0.048 0.000 1.015 39 L CA -1.837 52.961 54.840 -0.070 0.000 0.807 39 L CB 0.306 42.328 42.059 -0.062 0.000 1.293 39 L HN -0.297 nan 8.230 nan 0.000 0.451 40 P HA 0.055 nan 4.420 nan 0.000 0.265 40 P C -1.372 175.916 177.300 -0.021 0.000 1.193 40 P CA -0.096 62.994 63.100 -0.017 0.000 0.765 40 P CB 0.306 32.002 31.700 -0.006 0.000 0.823 41 Q N 2.315 122.104 119.800 -0.019 0.000 2.316 41 Q HA 0.596 4.934 4.340 -0.002 0.000 0.264 41 Q C -0.892 175.102 176.000 -0.010 0.000 0.987 41 Q CA -0.755 55.037 55.803 -0.018 0.000 0.852 41 Q CB 2.295 31.020 28.738 -0.021 0.000 1.287 41 Q HN 0.307 nan 8.270 nan 0.000 0.448 42 L N 0.858 122.076 121.223 -0.008 0.000 2.438 42 L HA 0.821 5.160 4.340 -0.002 0.000 0.270 42 L C -0.880 175.989 176.870 -0.003 0.000 0.972 42 L CA -0.042 54.796 54.840 -0.003 0.000 0.831 42 L CB 2.126 44.183 42.059 -0.002 0.000 1.273 42 L HN 0.645 nan 8.230 nan 0.000 0.405 43 G N 3.512 112.311 108.800 -0.001 0.000 2.619 43 G HA2 0.603 4.562 3.960 -0.002 0.000 0.296 43 G HA3 0.603 4.562 3.960 -0.002 0.000 0.296 43 G C -2.325 172.577 174.900 0.003 0.000 1.334 43 G CA -0.712 44.388 45.100 -0.000 0.000 0.934 43 G HN 0.683 nan 8.290 nan 0.000 0.476 44 L N 1.126 122.351 121.223 0.004 0.000 2.313 44 L HA 0.872 5.211 4.340 -0.002 0.000 0.283 44 L C 0.326 177.201 176.870 0.008 0.000 1.013 44 L CA -0.297 54.547 54.840 0.006 0.000 0.816 44 L CB 1.500 43.563 42.059 0.006 0.000 1.236 44 L HN 0.776 nan 8.230 nan 0.000 0.419 45 G N 3.227 112.033 108.800 0.010 0.000 2.537 45 G HA2 0.906 4.865 3.960 -0.002 0.000 0.308 45 G HA3 0.906 4.865 3.960 -0.002 0.000 0.308 45 G C -1.725 173.185 174.900 0.017 0.000 1.237 45 G CA -0.337 44.771 45.100 0.012 0.000 0.968 45 G HN 1.160 nan 8.290 nan 0.000 0.481 46 A N 0.903 123.736 122.820 0.022 0.000 2.560 46 A HA 0.646 4.965 4.320 -0.002 0.000 0.300 46 A C -1.398 176.211 177.584 0.042 0.000 1.062 46 A CA -0.599 51.456 52.037 0.030 0.000 0.767 46 A CB 1.235 20.252 19.000 0.028 0.000 1.288 46 A HN 0.967 nan 8.150 nan 0.000 0.396 47 D N 0.235 120.667 120.400 0.054 0.000 2.626 47 D HA 0.583 5.221 4.640 -0.002 0.000 0.278 47 D C -1.295 175.084 176.300 0.132 0.000 1.211 47 D CA -0.330 53.717 54.000 0.080 0.000 0.903 47 D CB 1.936 42.766 40.800 0.050 0.000 1.408 47 D HN 0.674 nan 8.370 nan 0.000 0.454 48 Y N -0.173 120.132 120.300 0.010 0.000 2.406 48 Y HA 0.493 5.042 4.550 -0.002 0.000 0.340 48 Y C -1.605 174.309 175.900 0.024 0.000 0.975 48 Y CA -0.108 58.000 58.100 0.014 0.000 1.056 48 Y CB 2.426 40.895 38.460 0.015 0.000 1.210 48 Y HN 0.425 nan 8.280 nan 0.000 0.448 49 T N 6.040 120.161 114.554 -0.721 0.000 2.886 49 T HA 0.280 4.629 4.350 -0.002 0.000 0.292 49 T C -2.034 172.269 174.700 -0.662 0.000 1.012 49 T CA -0.582 61.190 62.100 -0.546 0.000 0.982 49 T CB 1.171 69.884 68.868 -0.259 0.000 1.018 49 T HN 0.592 nan 8.240 nan 0.000 0.451 50 Y N 1.951 121.963 120.300 -0.479 0.000 2.335 50 Y HA 0.608 5.157 4.550 -0.002 0.000 0.338 50 Y C -0.403 175.416 175.900 -0.136 0.000 0.977 50 Y CA -0.417 57.520 58.100 -0.272 0.000 1.114 50 Y CB 1.143 39.553 38.460 -0.082 0.000 1.182 50 Y HN 0.702 nan 8.280 nan 0.000 0.463 51 S N 5.536 120.693 115.700 -0.905 0.000 2.607 51 S HA 0.429 4.898 4.470 -0.002 0.000 0.303 51 S C -1.274 172.798 174.600 -0.879 0.000 1.086 51 S CA -1.158 56.631 58.200 -0.685 0.000 0.995 51 S CB 1.578 64.566 63.200 -0.352 0.000 1.084 51 S HN 0.751 nan 8.310 nan 0.000 0.507 52 N N 0.896 119.338 118.700 -0.430 0.000 2.607 52 N HA 0.233 4.972 4.740 -0.002 0.000 0.271 52 N C -0.099 175.393 175.510 -0.031 0.000 1.142 52 N CA -0.338 52.586 53.050 -0.210 0.000 0.810 52 N CB 1.213 39.658 38.487 -0.070 0.000 1.306 52 N HN 0.795 nan 8.380 nan 0.000 0.536 53 G N 1.829 110.597 108.800 -0.053 0.000 2.664 53 G HA2 0.327 4.286 3.960 -0.002 0.000 0.242 53 G HA3 0.327 4.286 3.960 -0.002 0.000 0.242 53 G C -0.835 174.113 174.900 0.080 0.000 1.225 53 G CA 0.263 45.328 45.100 -0.057 0.000 0.849 53 G HN 0.699 nan 8.290 nan 0.000 0.581 54 Y N -2.252 118.027 120.300 -0.035 0.000 2.741 54 Y HA 0.626 5.175 4.550 -0.002 0.000 0.339 54 Y C 0.064 175.953 175.900 -0.017 0.000 1.226 54 Y CA -1.419 56.668 58.100 -0.023 0.000 1.072 54 Y CB 0.898 39.347 38.460 -0.017 0.000 1.331 54 Y HN 0.830 nan 8.280 nan 0.000 0.453 55 R N 3.095 123.746 120.500 0.252 0.000 2.709 55 R HA -0.250 4.089 4.340 -0.002 0.000 0.275 55 R C -0.259 176.045 176.300 0.006 0.000 0.947 55 R CA 1.661 57.839 56.100 0.130 0.000 0.784 55 R CB -1.292 29.127 30.300 0.199 0.000 2.000 55 R HN 1.115 nan 8.270 nan 0.000 0.517 56 D N -0.266 120.139 120.400 0.009 0.000 3.059 56 D HA -0.209 4.430 4.640 -0.002 0.000 0.208 56 D C -0.287 175.995 176.300 -0.031 0.000 1.079 56 D CA 1.459 55.452 54.000 -0.011 0.000 0.986 56 D CB -1.008 39.784 40.800 -0.014 0.000 1.090 56 D HN 0.831 nan 8.370 nan 0.000 0.428 57 A N -0.040 122.754 122.820 -0.043 0.000 2.502 57 A HA 0.160 4.479 4.320 -0.002 0.000 0.253 57 A C 0.099 177.652 177.584 -0.051 0.000 0.938 57 A CA 0.168 52.167 52.037 -0.063 0.000 1.086 57 A CB 0.179 19.129 19.000 -0.084 0.000 1.176 57 A HN 0.180 nan 8.150 nan 0.000 0.499 58 N N 0.917 119.614 118.700 -0.005 0.000 2.454 58 N HA 0.374 5.113 4.740 -0.002 0.000 0.254 58 N C 1.315 176.818 175.510 -0.013 0.000 1.228 58 N CA 2.201 55.267 53.050 0.027 0.000 0.900 58 N CB 0.700 39.222 38.487 0.057 0.000 1.089 58 N HN 1.109 nan 8.380 nan 0.000 0.449 59 G N 2.446 111.239 108.800 -0.013 0.000 2.194 59 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.236 59 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.236 59 G C 0.136 174.988 174.900 -0.080 0.000 0.987 59 G CA 0.227 45.306 45.100 -0.035 0.000 0.635 59 G HN 0.675 nan 8.290 nan 0.000 0.520 60 I N 1.442 121.947 120.570 -0.108 0.000 2.382 60 I HA 0.518 4.687 4.170 -0.002 0.000 0.285 60 I C -0.672 175.400 176.117 -0.076 0.000 1.007 60 I CA -0.850 60.355 61.300 -0.158 0.000 1.142 60 I CB 0.583 38.378 38.000 -0.342 0.000 1.289 60 I HN 0.236 nan 8.210 nan 0.000 0.453 61 N N 4.496 123.180 118.700 -0.027 0.000 2.453 61 N HA 0.727 5.466 4.740 -0.002 0.000 0.290 61 N C -1.452 174.034 175.510 -0.040 0.000 1.250 61 N CA -0.725 52.292 53.050 -0.055 0.000 0.815 61 N CB 2.140 40.640 38.487 0.022 0.000 1.381 61 N HN 0.621 nan 8.380 nan 0.000 0.510 62 S N -0.280 115.325 115.700 -0.159 0.000 2.578 62 S HA 0.494 4.963 4.470 -0.002 0.000 0.272 62 S C -2.103 172.408 174.600 -0.149 0.000 1.145 62 S CA -1.173 56.891 58.200 -0.227 0.000 0.835 62 S CB 1.263 64.149 63.200 -0.523 0.000 1.104 62 S HN 0.753 nan 8.310 nan 0.000 0.458 63 N N -0.018 118.614 118.700 -0.113 0.000 2.454 63 N HA 0.724 5.463 4.740 -0.002 0.000 0.291 63 N C -0.849 174.560 175.510 -0.167 0.000 1.079 63 N CA -0.541 52.439 53.050 -0.118 0.000 0.893 63 N CB 1.743 40.288 38.487 0.097 0.000 1.512 63 N HN 1.014 nan 8.380 nan 0.000 0.497 64 A N 1.054 123.716 122.820 -0.264 0.000 2.311 64 A HA 0.896 5.215 4.320 -0.002 0.000 0.334 64 A C -0.503 177.022 177.584 -0.097 0.000 1.139 64 A CA -0.494 51.444 52.037 -0.165 0.000 0.830 64 A CB 1.241 20.142 19.000 -0.165 0.000 1.234 64 A HN 0.618 nan 8.150 nan 0.000 0.483 65 T N 0.864 115.418 114.554 0.000 0.000 2.952 65 T HA 0.681 5.030 4.350 -0.002 0.000 0.305 65 T C -0.723 173.998 174.700 0.035 0.000 1.064 65 T CA -0.171 61.973 62.100 0.073 0.000 1.008 65 T CB 1.374 70.316 68.868 0.123 0.000 1.078 65 T HN 1.232 nan 8.240 nan 0.000 0.459 66 S N 0.993 116.716 115.700 0.038 0.000 2.607 66 S HA 0.974 5.442 4.470 -0.002 0.000 0.273 66 S C -1.377 173.241 174.600 0.029 0.000 1.148 66 S CA -1.057 57.158 58.200 0.025 0.000 0.833 66 S CB 2.077 65.284 63.200 0.012 0.000 1.130 66 S HN 1.236 nan 8.310 nan 0.000 0.470 67 A N 0.835 123.669 122.820 0.023 0.000 2.547 67 A HA 0.827 5.146 4.320 -0.002 0.000 0.298 67 A C -0.653 176.941 177.584 0.016 0.000 1.062 67 A CA -0.374 51.676 52.037 0.021 0.000 0.748 67 A CB 0.862 19.875 19.000 0.023 0.000 1.288 67 A HN 1.995 nan 8.150 nan 0.000 0.396 68 S N 1.224 116.932 115.700 0.014 0.000 2.570 68 S HA 0.803 5.272 4.470 -0.002 0.000 0.270 68 S C -1.123 173.483 174.600 0.010 0.000 1.149 68 S CA -0.855 57.352 58.200 0.012 0.000 0.837 68 S CB 1.221 64.427 63.200 0.011 0.000 1.124 68 S HN 0.820 nan 8.310 nan 0.000 0.465 69 L N 1.772 123.000 121.223 0.009 0.000 2.282 69 L HA 0.495 4.834 4.340 -0.002 0.000 0.288 69 L C -0.178 176.696 176.870 0.008 0.000 1.033 69 L CA -0.387 54.458 54.840 0.008 0.000 0.807 69 L CB 1.361 43.425 42.059 0.008 0.000 1.209 69 L HN 0.700 nan 8.230 nan 0.000 0.423 70 Q N 4.238 124.042 119.800 0.006 0.000 2.342 70 Q HA 0.689 5.028 4.340 -0.002 0.000 0.267 70 Q C -1.184 174.819 176.000 0.005 0.000 1.038 70 Q CA -0.776 55.031 55.803 0.006 0.000 0.832 70 Q CB 3.503 32.245 28.738 0.006 0.000 1.323 70 Q HN 0.477 nan 8.270 nan 0.000 0.448 71 L N 0.911 122.138 121.223 0.006 0.000 2.436 71 L HA 0.653 4.992 4.340 -0.002 0.000 0.268 71 L C -1.107 175.767 176.870 0.006 0.000 0.974 71 L CA -0.208 54.635 54.840 0.005 0.000 0.826 71 L CB 2.285 44.348 42.059 0.007 0.000 1.291 71 L HN 0.797 nan 8.230 nan 0.000 0.406 72 T N 1.028 115.583 114.554 0.002 0.000 2.887 72 T HA 0.759 5.108 4.350 -0.002 0.000 0.288 72 T C -0.787 173.914 174.700 0.001 0.000 1.021 72 T CA -0.645 61.457 62.100 0.003 0.000 1.000 72 T CB 1.877 70.744 68.868 -0.002 0.000 1.034 72 T HN 0.651 nan 8.240 nan 0.000 0.467 73 Q N 1.120 120.926 119.800 0.009 0.000 2.281 73 Q HA 0.504 4.843 4.340 -0.002 0.000 0.263 73 Q C -1.000 175.013 176.000 0.022 0.000 0.989 73 Q CA -0.327 55.482 55.803 0.010 0.000 0.852 73 Q CB 2.303 31.053 28.738 0.020 0.000 1.337 73 Q HN 0.862 nan 8.270 nan 0.000 0.418 74 S N 4.567 120.271 115.700 0.007 0.000 2.548 74 S HA 0.393 4.862 4.470 -0.002 0.000 0.277 74 S C 0.501 175.150 174.600 0.081 0.000 1.315 74 S CA -0.369 57.844 58.200 0.022 0.000 1.050 74 S CB 0.232 63.406 63.200 -0.042 0.000 0.918 74 S HN 0.669 nan 8.310 nan 0.000 0.497 75 I N 3.067 123.717 120.570 0.134 0.000 3.366 75 I HA 0.352 4.521 4.170 -0.002 0.000 0.267 75 I C 0.070 176.373 176.117 0.309 0.000 1.149 75 I CA 0.570 61.988 61.300 0.195 0.000 1.436 75 I CB -0.439 37.667 38.000 0.177 0.000 1.379 75 I HN 0.657 nan 8.210 nan 0.000 0.460 76 F N 1.889 121.916 119.950 0.128 0.000 2.612 76 F HA 0.531 5.057 4.527 -0.002 0.000 0.332 76 F C -0.968 174.905 175.800 0.123 0.000 1.167 76 F CA -0.501 57.586 58.000 0.146 0.000 0.970 76 F CB 0.945 40.014 39.000 0.115 0.000 1.234 76 F HN -0.064 nan 8.300 nan 0.000 0.453 80 K N 0.515 120.850 120.400 -0.108 0.000 2.167 80 K HA 0.213 4.532 4.320 -0.002 0.000 0.203 80 K C 1.325 177.783 176.600 -0.236 0.000 1.052 80 K CA 1.415 57.581 56.287 -0.201 0.000 0.956 80 K CB -0.194 32.132 32.500 -0.290 0.000 0.735 80 K HN 0.498 nan 8.250 nan 0.000 0.451 81 W N 1.074 122.310 121.300 -0.107 0.000 2.381 81 W HA -0.078 4.581 4.660 -0.002 0.000 0.301 81 W C 2.398 178.876 176.519 -0.068 0.000 1.205 81 W CA 0.566 57.861 57.345 -0.083 0.000 1.285 81 W CB -0.064 29.339 29.460 -0.096 0.000 1.133 81 W HN -0.022 nan 8.180 nan 0.000 0.521 82 R N 1.034 121.614 120.500 0.134 0.000 2.083 82 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 82 R C 2.201 178.512 176.300 0.017 0.000 1.137 82 R CA 2.120 58.256 56.100 0.060 0.000 0.951 82 R CB -1.134 29.179 30.300 0.022 0.000 0.851 82 R HN 0.070 nan 8.270 nan 0.000 0.434 83 A N 0.323 123.132 122.820 -0.019 0.000 1.978 83 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 83 A C 2.020 179.579 177.584 -0.041 0.000 1.170 83 A CA 1.524 53.536 52.037 -0.040 0.000 0.636 83 A CB -0.686 18.275 19.000 -0.065 0.000 0.810 83 A HN 0.365 nan 8.150 nan 0.000 0.448 84 L N 0.507 121.704 121.223 -0.043 0.000 1.994 84 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 84 L C 2.789 179.663 176.870 0.006 0.000 1.071 84 L CA 3.092 57.913 54.840 -0.033 0.000 0.745 84 L CB -1.195 40.840 42.059 -0.040 0.000 0.892 84 L HN 0.569 nan 8.230 nan 0.000 0.431 85 T N -3.114 111.465 114.554 0.043 0.000 2.788 85 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 85 T C 1.961 176.665 174.700 0.008 0.000 1.044 85 T CA 1.166 63.289 62.100 0.040 0.000 1.139 85 T CB -0.639 68.264 68.868 0.059 0.000 0.867 85 T HN 0.170 nan 8.240 nan 0.000 0.454 86 L N 1.371 122.594 121.223 -0.001 0.000 2.042 86 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 86 L C 2.854 179.702 176.870 -0.036 0.000 1.076 86 L CA 1.668 56.499 54.840 -0.015 0.000 0.749 86 L CB -1.700 40.350 42.059 -0.016 0.000 0.893 86 L HN 0.351 nan 8.230 nan 0.000 0.432 87 Q N 0.003 119.775 119.800 -0.046 0.000 2.119 87 Q HA -0.169 4.170 4.340 -0.002 0.000 0.201 87 Q C 2.094 178.030 176.000 -0.106 0.000 0.972 87 Q CA 1.482 57.240 55.803 -0.074 0.000 0.847 87 Q CB -0.019 28.676 28.738 -0.072 0.000 0.903 87 Q HN 0.532 nan 8.270 nan 0.000 0.433 88 E N -0.122 120.032 120.200 -0.076 0.000 2.085 88 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 88 E C 1.924 178.459 176.600 -0.107 0.000 0.994 88 E CA 1.258 57.604 56.400 -0.090 0.000 0.801 88 E CB -0.028 29.660 29.700 -0.020 0.000 0.743 88 E HN 0.297 nan 8.360 nan 0.000 0.453 89 K N 0.350 120.713 120.400 -0.062 0.000 2.097 89 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 89 K C 2.163 178.720 176.600 -0.071 0.000 1.049 89 K CA 1.023 57.283 56.287 -0.045 0.000 0.933 89 K CB -0.090 32.401 32.500 -0.014 0.000 0.717 89 K HN 0.053 nan 8.250 nan 0.000 0.442 90 A N 1.379 124.145 122.820 -0.091 0.000 1.969 90 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 90 A C 2.318 179.798 177.584 -0.174 0.000 1.169 90 A CA 1.683 53.660 52.037 -0.099 0.000 0.635 90 A CB -0.526 18.422 19.000 -0.087 0.000 0.810 90 A HN 0.325 nan 8.150 nan 0.000 0.445 91 A N -0.393 122.241 122.820 -0.311 0.000 1.898 91 A HA 0.161 4.480 4.320 -0.002 0.000 0.216 91 A C 2.385 179.702 177.584 -0.444 0.000 1.181 91 A CA 1.786 53.434 52.037 -0.649 0.000 0.620 91 A CB -1.305 16.950 19.000 -1.242 0.000 0.819 91 A HN 0.677 nan 8.150 nan 0.000 0.442 92 G N 0.065 108.739 108.800 -0.209 0.000 2.418 92 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 92 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 92 G C 1.526 176.437 174.900 0.018 0.000 1.158 92 G CA 1.144 46.233 45.100 -0.019 0.000 0.771 92 G HN 0.468 nan 8.290 nan 0.000 0.545 93 I N -0.081 120.481 120.570 -0.014 0.000 2.179 93 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 93 I C 2.856 178.995 176.117 0.037 0.000 1.088 93 I CA 1.196 62.504 61.300 0.014 0.000 1.357 93 I CB -0.128 37.872 38.000 0.000 0.000 1.051 93 I HN 0.140 nan 8.210 nan 0.000 0.409 94 Q N 0.781 120.591 119.800 0.017 0.000 2.170 94 Q HA -0.254 4.085 4.340 -0.002 0.000 0.203 94 Q C 1.625 177.719 176.000 0.156 0.000 0.976 94 Q CA 1.820 57.660 55.803 0.062 0.000 0.858 94 Q CB -0.289 28.458 28.738 0.015 0.000 0.907 94 Q HN 0.435 nan 8.270 nan 0.000 0.433 95 D N -1.552 118.967 120.400 0.198 0.000 2.097 95 D HA -0.115 4.524 4.640 -0.002 0.000 0.195 95 D C 1.643 178.081 176.300 0.229 0.000 0.989 95 D CA 1.212 55.385 54.000 0.289 0.000 0.827 95 D CB 0.087 41.095 40.800 0.346 0.000 0.966 95 D HN 0.148 nan 8.370 nan 0.000 0.456 96 V N 0.125 120.131 119.914 0.153 0.000 2.407 96 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 96 V C 2.657 178.812 176.094 0.101 0.000 1.055 96 V CA 2.049 64.415 62.300 0.110 0.000 1.049 96 V CB -1.028 30.840 31.823 0.075 0.000 0.662 96 V HN 0.470 nan 8.190 nan 0.000 0.455 97 T N -1.456 113.165 114.554 0.112 0.000 2.915 97 T HA -0.264 4.084 4.350 -0.002 0.000 0.269 97 T C 1.836 176.613 174.700 0.128 0.000 1.071 97 T CA 1.659 63.818 62.100 0.099 0.000 1.132 97 T CB -0.389 68.528 68.868 0.082 0.000 0.878 97 T HN 0.538 nan 8.240 nan 0.000 0.479 98 Y N 1.372 121.707 120.300 0.059 0.000 2.220 98 Y HA 0.095 4.644 4.550 -0.002 0.000 0.291 98 Y C 2.605 178.535 175.900 0.051 0.000 1.129 98 Y CA 1.393 59.528 58.100 0.058 0.000 1.161 98 Y CB -0.477 38.026 38.460 0.071 0.000 0.997 98 Y HN 0.309 nan 8.280 nan 0.000 0.522 99 Q N -0.853 118.947 119.800 -0.000 0.000 2.084 99 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 99 Q C 2.080 178.029 176.000 -0.085 0.000 0.978 99 Q CA 2.238 58.005 55.803 -0.060 0.000 0.844 99 Q CB -0.259 28.502 28.738 0.038 0.000 0.898 99 Q HN 0.436 nan 8.270 nan 0.000 0.426 100 T N 1.274 115.805 114.554 -0.038 0.000 2.684 100 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 100 T C 1.147 175.810 174.700 -0.062 0.000 1.036 100 T CA 1.617 63.698 62.100 -0.031 0.000 1.148 100 T CB -0.323 68.547 68.868 0.003 0.000 0.863 100 T HN 0.253 nan 8.240 nan 0.000 0.436 101 D N 1.028 121.372 120.400 -0.094 0.000 2.178 101 D HA -0.046 4.593 4.640 -0.002 0.000 0.202 101 D C 2.353 178.563 176.300 -0.149 0.000 0.974 101 D CA 0.816 54.757 54.000 -0.098 0.000 0.841 101 D CB -0.288 40.471 40.800 -0.069 0.000 0.953 101 D HN 0.479 nan 8.370 nan 0.000 0.478 102 Q N 0.116 119.754 119.800 -0.270 0.000 2.119 102 Q HA -0.153 4.186 4.340 -0.002 0.000 0.201 102 Q C 2.160 178.114 176.000 -0.078 0.000 0.972 102 Q CA 0.948 56.618 55.803 -0.222 0.000 0.847 102 Q CB -0.055 28.503 28.738 -0.301 0.000 0.903 102 Q HN 0.368 nan 8.270 nan 0.000 0.433 103 Q N 0.057 119.811 119.800 -0.076 0.000 2.123 103 Q HA -0.131 4.208 4.340 -0.002 0.000 0.199 103 Q C 1.640 177.624 176.000 -0.027 0.000 0.966 103 Q CA 1.512 57.288 55.803 -0.046 0.000 0.845 103 Q CB 0.132 28.845 28.738 -0.041 0.000 0.907 103 Q HN 0.237 nan 8.270 nan 0.000 0.439 104 T N 1.573 116.114 114.554 -0.021 0.000 2.788 104 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 104 T C 1.669 176.382 174.700 0.022 0.000 1.044 104 T CA 1.190 63.290 62.100 -0.000 0.000 1.139 104 T CB -0.219 68.650 68.868 0.000 0.000 0.867 104 T HN 0.267 nan 8.240 nan 0.000 0.454 105 L N 0.930 122.174 121.223 0.036 0.000 2.093 105 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 105 L C 2.045 179.001 176.870 0.143 0.000 1.085 105 L CA 1.431 56.327 54.840 0.093 0.000 0.755 105 L CB -0.521 41.606 42.059 0.114 0.000 0.904 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 I N -1.198 119.423 120.570 0.084 0.000 2.252 106 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 106 I C 2.340 178.426 176.117 -0.051 0.000 1.102 106 I CA 1.166 62.414 61.300 -0.086 0.000 1.385 106 I CB -0.393 37.474 38.000 -0.222 0.000 1.064 106 I HN 0.337 nan 8.210 nan 0.000 0.414 107 L N 1.112 122.327 121.223 -0.014 0.000 2.027 107 L HA -0.185 4.153 4.340 -0.002 0.000 0.206 107 L C 1.972 178.867 176.870 0.041 0.000 1.074 107 L CA 2.032 56.878 54.840 0.009 0.000 0.745 107 L CB -0.898 41.165 42.059 0.007 0.000 0.898 107 L HN 0.207 nan 8.230 nan 0.000 0.433 108 N N -1.681 117.048 118.700 0.049 0.000 2.142 108 N HA -0.166 4.573 4.740 -0.002 0.000 0.186 108 N C 1.464 177.020 175.510 0.077 0.000 1.023 108 N CA 1.576 54.663 53.050 0.061 0.000 0.852 108 N CB -0.145 38.376 38.487 0.056 0.000 0.998 108 N HN 0.396 nan 8.380 nan 0.000 0.424 109 T N 0.793 115.401 114.554 0.090 0.000 2.708 109 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 109 T C 2.128 176.869 174.700 0.069 0.000 1.037 109 T CA 1.246 63.409 62.100 0.106 0.000 1.146 109 T CB -0.343 68.639 68.868 0.190 0.000 0.865 109 T HN 0.306 nan 8.240 nan 0.000 0.435 110 A N 1.456 124.295 122.820 0.032 0.000 1.902 110 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 110 A C 2.568 180.261 177.584 0.182 0.000 1.181 110 A CA 2.100 54.151 52.037 0.022 0.000 0.623 110 A CB -1.345 17.687 19.000 0.053 0.000 0.818 110 A HN 0.479 nan 8.150 nan 0.000 0.443 111 T N 0.506 115.172 114.554 0.186 0.000 2.684 111 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 111 T C 2.192 176.988 174.700 0.159 0.000 1.036 111 T CA 1.861 64.083 62.100 0.203 0.000 1.148 111 T CB -0.507 68.434 68.868 0.123 0.000 0.863 111 T HN 0.609 nan 8.240 nan 0.000 0.436 112 A N 0.155 123.037 122.820 0.104 0.000 1.969 112 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 112 A C 2.078 179.679 177.584 0.028 0.000 1.169 112 A CA 1.303 53.378 52.037 0.064 0.000 0.635 112 A CB -0.914 18.121 19.000 0.058 0.000 0.810 112 A HN 0.594 nan 8.150 nan 0.000 0.445 113 Y N -0.529 119.690 120.300 -0.135 0.000 2.145 113 Y HA -0.207 4.341 4.550 -0.002 0.000 0.286 113 Y C 1.903 177.622 175.900 -0.302 0.000 1.145 113 Y CA 1.972 59.905 58.100 -0.277 0.000 1.148 113 Y CB -0.472 37.732 38.460 -0.426 0.000 0.981 113 Y HN 0.307 nan 8.280 nan 0.000 0.507 114 F N 0.319 120.374 119.950 0.176 0.000 2.293 114 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 114 F C 2.041 177.704 175.800 -0.227 0.000 1.086 114 F CA 1.408 59.425 58.000 0.027 0.000 1.375 114 F CB -0.452 38.650 39.000 0.170 0.000 1.045 114 F HN 0.160 nan 8.300 nan 0.000 0.516 115 N N -0.108 118.599 118.700 0.013 0.000 2.223 115 N HA -0.143 4.596 4.740 -0.002 0.000 0.185 115 N C 1.757 177.174 175.510 -0.156 0.000 1.016 115 N CA 0.936 53.939 53.050 -0.077 0.000 0.863 115 N CB -0.100 38.375 38.487 -0.020 0.000 0.983 115 N HN 0.036 nan 8.380 nan 0.000 0.429 116 V N 1.478 121.281 119.914 -0.186 0.000 2.379 116 V HA -0.141 3.978 4.120 -0.002 0.000 0.245 116 V C 2.175 178.113 176.094 -0.260 0.000 1.044 116 V CA 1.208 63.379 62.300 -0.214 0.000 1.036 116 V CB -0.423 31.237 31.823 -0.271 0.000 0.664 116 V HN 0.311 nan 8.190 nan 0.000 0.453 117 L N 0.297 121.324 121.223 -0.326 0.000 2.046 117 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 117 L C 2.547 179.180 176.870 -0.396 0.000 1.077 117 L CA 1.674 56.343 54.840 -0.285 0.000 0.747 117 L CB -0.724 41.253 42.059 -0.137 0.000 0.896 117 L HN 0.408 nan 8.230 nan 0.000 0.432 118 N N 0.560 118.826 118.700 -0.724 0.000 2.084 118 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 118 N C 1.749 177.134 175.510 -0.210 0.000 1.030 118 N CA 1.721 54.400 53.050 -0.620 0.000 0.849 118 N CB 0.003 38.161 38.487 -0.548 0.000 1.012 118 N HN 0.288 nan 8.380 nan 0.000 0.423 119 A N 0.465 123.179 122.820 -0.177 0.000 2.015 119 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 119 A C 2.430 179.965 177.584 -0.081 0.000 1.163 119 A CA 0.557 52.538 52.037 -0.093 0.000 0.646 119 A CB -0.478 18.473 19.000 -0.081 0.000 0.806 119 A HN 0.346 nan 8.150 nan 0.000 0.448 120 I N -0.121 120.384 120.570 -0.108 0.000 2.179 120 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 120 I C 1.941 178.005 176.117 -0.088 0.000 1.088 120 I CA 1.536 62.780 61.300 -0.093 0.000 1.357 120 I CB -0.377 37.561 38.000 -0.104 0.000 1.051 120 I HN 0.233 nan 8.210 nan 0.000 0.409 121 D N 0.458 120.815 120.400 -0.072 0.000 2.104 121 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 121 D C 2.343 178.629 176.300 -0.023 0.000 0.994 121 D CA 1.186 55.134 54.000 -0.088 0.000 0.830 121 D CB -0.482 40.378 40.800 0.101 0.000 0.959 121 D HN 0.106 nan 8.370 nan 0.000 0.452 122 V N 1.016 120.971 119.914 0.068 0.000 2.282 122 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 122 V C 2.504 178.637 176.094 0.064 0.000 1.057 122 V CA 1.461 63.830 62.300 0.115 0.000 1.032 122 V CB -0.556 31.303 31.823 0.059 0.000 0.645 122 V HN 0.158 nan 8.190 nan 0.000 0.447 123 L N 0.134 121.355 121.223 -0.004 0.000 2.046 123 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 123 L C 2.607 179.451 176.870 -0.044 0.000 1.077 123 L CA 2.476 57.301 54.840 -0.024 0.000 0.747 123 L CB -0.757 41.279 42.059 -0.038 0.000 0.896 123 L HN 0.335 nan 8.230 nan 0.000 0.432 124 S N -1.797 113.846 115.700 -0.095 0.000 2.402 124 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 124 S C 2.006 176.527 174.600 -0.131 0.000 1.021 124 S CA 1.064 59.177 58.200 -0.145 0.000 0.974 124 S CB -0.482 62.583 63.200 -0.225 0.000 0.800 124 S HN 0.581 nan 8.310 nan 0.000 0.484 125 Y N 2.062 122.385 120.300 0.038 0.000 2.263 125 Y HA 0.035 4.584 4.550 -0.002 0.000 0.292 125 Y C 2.939 178.823 175.900 -0.026 0.000 1.130 125 Y CA 1.305 59.455 58.100 0.083 0.000 1.179 125 Y CB -1.191 37.351 38.460 0.137 0.000 0.998 125 Y HN 0.269 nan 8.280 nan 0.000 0.532 126 T N -0.259 114.360 114.554 0.108 0.000 2.746 126 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 126 T C 1.777 176.433 174.700 -0.073 0.000 1.039 126 T CA 1.627 63.723 62.100 -0.006 0.000 1.142 126 T CB -0.231 68.633 68.868 -0.006 0.000 0.866 126 T HN 0.414 nan 8.240 nan 0.000 0.444 127 Q N 0.509 120.277 119.800 -0.054 0.000 2.119 127 Q HA 0.077 4.416 4.340 -0.002 0.000 0.201 127 Q C 2.749 178.702 176.000 -0.078 0.000 0.972 127 Q CA 1.200 56.965 55.803 -0.063 0.000 0.847 127 Q CB -0.281 28.427 28.738 -0.049 0.000 0.903 127 Q HN 0.556 nan 8.270 nan 0.000 0.433 128 A N 1.051 123.825 122.820 -0.077 0.000 1.933 128 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 128 A C 1.996 179.355 177.584 -0.375 0.000 1.175 128 A CA 1.577 53.566 52.037 -0.081 0.000 0.628 128 A CB -0.496 18.582 19.000 0.132 0.000 0.814 128 A HN 0.400 nan 8.150 nan 0.000 0.444 129 Q N -0.170 119.206 119.800 -0.706 0.000 2.079 129 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 129 Q C 2.142 177.973 176.000 -0.282 0.000 0.974 129 Q CA 1.756 57.031 55.803 -0.879 0.000 0.840 129 Q CB -0.183 28.119 28.738 -0.728 0.000 0.898 129 Q HN 0.668 nan 8.270 nan 0.000 0.430 130 K N 0.411 120.722 120.400 -0.149 0.000 2.032 130 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 130 K C 1.757 178.449 176.600 0.153 0.000 1.048 130 K CA 1.912 58.205 56.287 0.009 0.000 0.927 130 K CB -0.027 32.452 32.500 -0.035 0.000 0.712 130 K HN 0.307 nan 8.250 nan 0.000 0.441 131 E N -0.073 120.174 120.200 0.078 0.000 2.077 131 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 131 E C 1.982 178.675 176.600 0.154 0.000 0.989 131 E CA 1.086 57.567 56.400 0.135 0.000 0.800 131 E CB -0.134 29.606 29.700 0.066 0.000 0.746 131 E HN 0.448 nan 8.360 nan 0.000 0.452 132 A N 1.009 123.874 122.820 0.075 0.000 1.902 132 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 132 A C 2.154 179.793 177.584 0.092 0.000 1.181 132 A CA 1.179 53.273 52.037 0.095 0.000 0.623 132 A CB -0.501 18.576 19.000 0.129 0.000 0.818 132 A HN 0.142 nan 8.150 nan 0.000 0.443 133 I N -2.103 118.529 120.570 0.104 0.000 2.546 133 I HA -0.171 3.998 4.170 -0.002 0.000 0.255 133 I C 2.327 178.497 176.117 0.088 0.000 1.163 133 I CA 1.017 62.385 61.300 0.114 0.000 1.457 133 I CB -0.265 37.838 38.000 0.173 0.000 1.092 133 I HN 0.523 nan 8.210 nan 0.000 0.434 134 Y N 2.052 122.370 120.300 0.029 0.000 2.145 134 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 134 Y C 2.616 178.446 175.900 -0.117 0.000 1.145 134 Y CA 1.550 59.536 58.100 -0.190 0.000 1.148 134 Y CB -0.233 38.177 38.460 -0.083 0.000 0.981 134 Y HN -0.036 nan 8.280 nan 0.000 0.507 135 R N -0.247 120.224 120.500 -0.050 0.000 2.105 135 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 135 R C 2.226 178.428 176.300 -0.164 0.000 1.135 135 R CA 1.526 57.549 56.100 -0.129 0.000 0.967 135 R CB -0.299 30.012 30.300 0.018 0.000 0.861 135 R HN 0.436 nan 8.270 nan 0.000 0.442 136 Q N 0.605 120.345 119.800 -0.101 0.000 2.050 136 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 136 Q C 2.224 178.141 176.000 -0.138 0.000 0.980 136 Q CA 1.105 56.861 55.803 -0.078 0.000 0.840 136 Q CB -0.413 28.299 28.738 -0.042 0.000 0.898 136 Q HN 0.233 nan 8.270 nan 0.000 0.424 137 L N 1.539 122.627 121.223 -0.225 0.000 2.083 137 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 137 L C 1.817 178.496 176.870 -0.318 0.000 1.083 137 L CA 2.084 56.762 54.840 -0.270 0.000 0.752 137 L CB -0.715 41.114 42.059 -0.384 0.000 0.899 137 L HN 0.094 nan 8.230 nan 0.000 0.433 138 D N -0.974 119.134 120.400 -0.487 0.000 2.097 138 D HA -0.272 4.367 4.640 -0.002 0.000 0.197 138 D C 2.180 178.370 176.300 -0.182 0.000 0.984 138 D CA 1.588 55.349 54.000 -0.399 0.000 0.826 138 D CB -0.140 40.324 40.800 -0.560 0.000 0.973 138 D HN 0.654 nan 8.370 nan 0.000 0.460 139 Q N -0.697 119.019 119.800 -0.138 0.000 2.224 139 Q HA -0.088 4.251 4.340 -0.002 0.000 0.203 139 Q C 1.433 177.431 176.000 -0.003 0.000 0.970 139 Q CA 1.530 57.304 55.803 -0.048 0.000 0.865 139 Q CB -0.078 28.645 28.738 -0.024 0.000 0.922 139 Q HN 0.140 nan 8.270 nan 0.000 0.445 140 T N 0.204 114.754 114.554 -0.008 0.000 2.896 140 T HA -0.045 4.304 4.350 -0.002 0.000 0.263 140 T C 1.734 176.474 174.700 0.067 0.000 1.050 140 T CA 1.422 63.550 62.100 0.047 0.000 1.140 140 T CB -0.284 68.600 68.868 0.027 0.000 0.877 140 T HN 0.359 nan 8.240 nan 0.000 0.457 141 T N 2.106 116.670 114.554 0.016 0.000 2.788 141 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 141 T C 2.023 176.792 174.700 0.115 0.000 1.044 141 T CA 0.956 63.100 62.100 0.073 0.000 1.139 141 T CB -0.190 68.672 68.868 -0.009 0.000 0.867 141 T HN 0.207 nan 8.240 nan 0.000 0.454 142 Q N 1.180 121.009 119.800 0.047 0.000 2.123 142 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 142 Q C 2.250 178.269 176.000 0.031 0.000 0.966 142 Q CA 1.296 57.116 55.803 0.029 0.000 0.845 142 Q CB -0.120 28.620 28.738 0.003 0.000 0.907 142 Q HN 0.490 nan 8.270 nan 0.000 0.439 143 R N -0.866 119.665 120.500 0.053 0.000 2.115 143 R HA -0.062 4.277 4.340 -0.002 0.000 0.226 143 R C 2.193 178.532 176.300 0.065 0.000 1.100 143 R CA 0.948 57.072 56.100 0.040 0.000 0.980 143 R CB -0.339 29.988 30.300 0.046 0.000 0.875 143 R HN 0.205 nan 8.270 nan 0.000 0.445 144 F N 2.711 122.656 119.950 -0.009 0.000 2.051 144 F HA -0.174 4.352 4.527 -0.002 0.000 0.296 144 F C 1.794 177.589 175.800 -0.008 0.000 1.122 144 F CA 1.471 59.468 58.000 -0.005 0.000 1.201 144 F CB -0.456 38.541 39.000 -0.005 0.000 0.978 144 F HN -0.104 nan 8.300 nan 0.000 0.472 145 N N 0.466 119.009 118.700 -0.260 0.000 2.132 145 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 145 N C 1.819 177.191 175.510 -0.229 0.000 1.015 145 N CA 1.631 54.510 53.050 -0.285 0.000 0.864 145 N CB -0.824 37.622 38.487 -0.068 0.000 1.006 145 N HN 0.350 nan 8.380 nan 0.000 0.430 146 V N -0.074 119.754 119.914 -0.143 0.000 3.646 146 V HA 0.213 4.332 4.120 -0.002 0.000 0.277 146 V C 1.110 177.135 176.094 -0.115 0.000 1.274 146 V CA 0.894 63.129 62.300 -0.107 0.000 1.164 146 V CB -0.710 31.077 31.823 -0.061 0.000 0.926 146 V HN 0.512 nan 8.190 nan 0.000 0.442 147 G N 0.105 108.805 108.800 -0.166 0.000 2.143 147 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.249 147 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.249 147 G C 0.648 175.512 174.900 -0.060 0.000 0.981 147 G CA 0.601 45.624 45.100 -0.130 0.000 0.665 147 G HN 0.514 nan 8.290 nan 0.000 0.528 148 L N -0.878 120.322 121.223 -0.038 0.000 2.509 148 L HA 0.439 4.778 4.340 -0.002 0.000 0.222 148 L C 0.968 177.841 176.870 0.006 0.000 1.123 148 L CA 0.341 55.167 54.840 -0.024 0.000 0.856 148 L CB 0.404 42.443 42.059 -0.034 0.000 0.985 148 L HN 0.207 nan 8.230 nan 0.000 0.456 149 V N -0.927 119.026 119.914 0.065 0.000 3.087 149 V HA 0.637 4.756 4.120 -0.002 0.000 0.306 149 V C -0.420 175.793 176.094 0.199 0.000 1.187 149 V CA -0.954 61.415 62.300 0.115 0.000 0.999 149 V CB 2.194 34.099 31.823 0.135 0.000 1.049 149 V HN 0.047 nan 8.190 nan 0.000 0.431 150 A N 2.509 125.433 122.820 0.173 0.000 2.327 150 A HA 0.452 4.771 4.320 -0.002 0.000 0.255 150 A C 0.904 178.587 177.584 0.165 0.000 1.099 150 A CA 0.323 52.479 52.037 0.198 0.000 0.801 150 A CB 0.097 19.162 19.000 0.108 0.000 1.062 150 A HN 1.032 nan 8.150 nan 0.000 0.496 151 I N 0.165 120.769 120.570 0.058 0.000 2.676 151 I HA -0.116 4.053 4.170 -0.002 0.000 0.259 151 I C 2.407 178.396 176.117 -0.214 0.000 1.194 151 I CA 2.029 63.099 61.300 -0.382 0.000 1.473 151 I CB -0.071 37.658 38.000 -0.451 0.000 1.096 151 I HN 0.808 nan 8.210 nan 0.000 0.443 152 T N -0.660 113.849 114.554 -0.076 0.000 2.881 152 T HA -0.199 4.150 4.350 -0.002 0.000 0.270 152 T C 1.580 176.252 174.700 -0.046 0.000 1.068 152 T CA 2.114 64.183 62.100 -0.051 0.000 1.131 152 T CB -0.417 68.443 68.868 -0.015 0.000 0.871 152 T HN 0.373 nan 8.240 nan 0.000 0.479 153 D N 0.501 120.888 120.400 -0.022 0.000 2.117 153 D HA -0.020 4.619 4.640 -0.002 0.000 0.198 153 D C 2.284 178.551 176.300 -0.056 0.000 0.982 153 D CA 0.871 54.862 54.000 -0.014 0.000 0.828 153 D CB -0.489 40.353 40.800 0.071 0.000 0.967 153 D HN 0.348 nan 8.370 nan 0.000 0.464 154 V N 0.728 120.579 119.914 -0.105 0.000 2.307 154 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 154 V C 2.386 178.411 176.094 -0.115 0.000 1.045 154 V CA 1.617 63.836 62.300 -0.135 0.000 1.024 154 V CB -0.544 31.123 31.823 -0.261 0.000 0.651 154 V HN 0.198 nan 8.190 nan 0.000 0.449 155 Q N -0.011 119.716 119.800 -0.123 0.000 2.124 155 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 155 Q C 2.176 178.146 176.000 -0.050 0.000 0.977 155 Q CA 1.668 57.421 55.803 -0.083 0.000 0.850 155 Q CB -0.252 28.435 28.738 -0.086 0.000 0.901 155 Q HN 0.628 nan 8.270 nan 0.000 0.429 156 N N 0.552 119.222 118.700 -0.050 0.000 2.171 156 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 156 N C 1.610 177.103 175.510 -0.029 0.000 1.021 156 N CA 1.271 54.299 53.050 -0.037 0.000 0.854 156 N CB -0.389 38.071 38.487 -0.045 0.000 0.994 156 N HN 0.231 nan 8.380 nan 0.000 0.426 157 A N 1.129 123.923 122.820 -0.043 0.000 1.940 157 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 157 A C 2.283 179.876 177.584 0.014 0.000 1.176 157 A CA 1.653 53.671 52.037 -0.030 0.000 0.631 157 A CB -0.387 18.574 19.000 -0.065 0.000 0.814 157 A HN 0.204 nan 8.150 nan 0.000 0.446 158 R N 0.077 120.580 120.500 0.006 0.000 2.090 158 R HA 0.111 4.450 4.340 -0.002 0.000 0.228 158 R C 2.068 178.427 176.300 0.097 0.000 1.110 158 R CA 1.739 57.876 56.100 0.062 0.000 0.973 158 R CB -0.818 29.491 30.300 0.015 0.000 0.869 158 R HN 0.343 nan 8.270 nan 0.000 0.440 159 A N 0.150 122.995 122.820 0.043 0.000 1.902 159 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 159 A C 2.138 179.748 177.584 0.044 0.000 1.181 159 A CA 1.598 53.656 52.037 0.035 0.000 0.623 159 A CB -0.629 18.377 19.000 0.010 0.000 0.818 159 A HN 0.498 nan 8.150 nan 0.000 0.443 160 Q N -1.750 118.079 119.800 0.049 0.000 2.050 160 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 160 Q C 1.894 177.949 176.000 0.091 0.000 0.980 160 Q CA 2.062 57.896 55.803 0.051 0.000 0.840 160 Q CB -0.509 28.256 28.738 0.044 0.000 0.898 160 Q HN 0.701 nan 8.270 nan 0.000 0.424 161 Y N 1.304 121.602 120.300 -0.004 0.000 2.114 161 Y HA -0.302 4.247 4.550 -0.002 0.000 0.282 161 Y C 1.581 177.486 175.900 0.007 0.000 1.165 161 Y CA 2.232 60.339 58.100 0.012 0.000 1.148 161 Y CB -0.381 38.099 38.460 0.035 0.000 0.972 161 Y HN 0.255 nan 8.280 nan 0.000 0.504 162 D N -1.060 119.341 120.400 0.002 0.000 2.144 162 D HA -0.153 4.485 4.640 -0.002 0.000 0.199 162 D C 2.134 178.372 176.300 -0.104 0.000 0.984 162 D CA 1.911 55.856 54.000 -0.091 0.000 0.834 162 D CB -0.494 40.305 40.800 -0.001 0.000 0.955 162 D HN 0.389 nan 8.370 nan 0.000 0.465 163 T N 0.325 114.845 114.554 -0.056 0.000 2.788 163 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 163 T C 2.033 176.685 174.700 -0.080 0.000 1.044 163 T CA 0.702 62.770 62.100 -0.052 0.000 1.139 163 T CB -0.294 68.560 68.868 -0.023 0.000 0.867 163 T HN 0.010 nan 8.240 nan 0.000 0.454 164 V N 1.133 120.984 119.914 -0.105 0.000 2.667 164 V HA 0.026 4.145 4.120 -0.002 0.000 0.252 164 V C 2.116 178.100 176.094 -0.183 0.000 1.065 164 V CA 1.093 63.318 62.300 -0.124 0.000 1.083 164 V CB -0.533 31.226 31.823 -0.107 0.000 0.692 164 V HN 0.474 nan 8.190 nan 0.000 0.468 165 L N 0.122 121.178 121.223 -0.279 0.000 2.046 165 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 165 L C 2.784 179.564 176.870 -0.150 0.000 1.077 165 L CA 1.730 56.411 54.840 -0.266 0.000 0.747 165 L CB -0.872 40.989 42.059 -0.330 0.000 0.896 165 L HN 0.439 nan 8.230 nan 0.000 0.432 166 A N 0.092 122.842 122.820 -0.118 0.000 1.930 166 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 166 A C 1.993 179.538 177.584 -0.064 0.000 1.175 166 A CA 1.566 53.558 52.037 -0.076 0.000 0.627 166 A CB -0.475 18.490 19.000 -0.058 0.000 0.815 166 A HN 0.433 nan 8.150 nan 0.000 0.443 167 N N -0.042 118.618 118.700 -0.066 0.000 2.166 167 N HA -0.169 4.570 4.740 -0.002 0.000 0.186 167 N C 1.676 177.156 175.510 -0.050 0.000 1.019 167 N CA 1.459 54.480 53.050 -0.049 0.000 0.856 167 N CB -0.420 38.042 38.487 -0.041 0.000 0.993 167 N HN 0.778 nan 8.380 nan 0.000 0.426 168 E N 0.523 120.683 120.200 -0.068 0.000 2.110 168 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 168 E C 1.548 178.118 176.600 -0.051 0.000 0.988 168 E CA 0.601 56.964 56.400 -0.062 0.000 0.804 168 E CB 0.126 29.776 29.700 -0.083 0.000 0.745 168 E HN 0.063 nan 8.360 nan 0.000 0.458 169 L N 0.959 122.150 121.223 -0.053 0.000 1.989 169 L HA -0.189 4.149 4.340 -0.002 0.000 0.211 169 L C 2.980 179.831 176.870 -0.032 0.000 1.071 169 L CA 2.413 57.228 54.840 -0.042 0.000 0.749 169 L CB -2.103 39.931 42.059 -0.041 0.000 0.890 169 L HN 0.417 nan 8.230 nan 0.000 0.431 170 T N -1.838 112.698 114.554 -0.031 0.000 2.821 170 T HA -0.090 4.258 4.350 -0.002 0.000 0.267 170 T C 1.970 176.658 174.700 -0.020 0.000 1.046 170 T CA 1.278 63.364 62.100 -0.023 0.000 1.139 170 T CB -0.201 68.654 68.868 -0.020 0.000 0.871 170 T HN 0.242 nan 8.240 nan 0.000 0.454 171 A N 1.951 124.758 122.820 -0.022 0.000 1.933 171 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 171 A C 2.449 180.019 177.584 -0.022 0.000 1.175 171 A CA 2.023 54.049 52.037 -0.018 0.000 0.628 171 A CB -0.792 18.199 19.000 -0.015 0.000 0.814 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 R N 0.494 120.978 120.500 -0.025 0.000 2.115 172 R HA -0.107 4.232 4.340 -0.002 0.000 0.230 172 R C 1.784 178.073 176.300 -0.019 0.000 1.111 172 R CA 2.008 58.094 56.100 -0.024 0.000 0.976 172 R CB -0.805 29.479 30.300 -0.027 0.000 0.870 172 R HN 0.579 nan 8.270 nan 0.000 0.445 173 N N -0.238 118.451 118.700 -0.018 0.000 2.216 173 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 173 N C 1.097 176.600 175.510 -0.012 0.000 1.017 173 N CA 1.643 54.685 53.050 -0.014 0.000 0.861 173 N CB -0.097 38.381 38.487 -0.015 0.000 0.986 173 N HN 0.455 nan 8.380 nan 0.000 0.428 174 N N -0.485 118.206 118.700 -0.014 0.000 2.188 174 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 174 N C 1.438 176.937 175.510 -0.019 0.000 1.018 174 N CA 0.732 53.773 53.050 -0.015 0.000 0.858 174 N CB -0.058 38.420 38.487 -0.016 0.000 0.989 174 N HN 0.173 nan 8.380 nan 0.000 0.426 175 L N 1.548 122.758 121.223 -0.023 0.000 2.056 175 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 175 L C 1.328 178.192 176.870 -0.011 0.000 1.078 175 L CA 1.826 56.648 54.840 -0.029 0.000 0.749 175 L CB -0.506 41.533 42.059 -0.034 0.000 0.901 175 L HN 0.066 nan 8.230 nan 0.000 0.433 176 D N -0.190 120.210 120.400 -0.000 0.000 2.117 176 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 176 D C 1.775 178.087 176.300 0.019 0.000 0.987 176 D CA 1.241 55.252 54.000 0.018 0.000 0.829 176 D CB -0.261 40.546 40.800 0.011 0.000 0.961 176 D HN 0.417 nan 8.370 nan 0.000 0.460 177 N N 0.635 119.338 118.700 0.006 0.000 2.331 177 N HA -0.049 4.690 4.740 -0.002 0.000 0.180 177 N C 1.651 177.166 175.510 0.008 0.000 1.019 177 N CA 0.810 53.864 53.050 0.007 0.000 0.881 177 N CB -0.148 38.340 38.487 0.002 0.000 0.972 177 N HN 0.117 nan 8.380 nan 0.000 0.435 178 A N 0.352 123.170 122.820 -0.004 0.000 1.968 178 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 178 A C 2.371 179.954 177.584 -0.002 0.000 1.169 178 A CA 0.708 52.738 52.037 -0.011 0.000 0.638 178 A CB -0.462 18.514 19.000 -0.039 0.000 0.812 178 A HN 0.080 nan 8.150 nan 0.000 0.446 179 V N 0.358 120.278 119.914 0.009 0.000 2.407 179 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 179 V C 2.466 178.605 176.094 0.076 0.000 1.055 179 V CA 2.049 64.372 62.300 0.038 0.000 1.049 179 V CB -0.565 31.300 31.823 0.071 0.000 0.662 179 V HN 0.501 nan 8.190 nan 0.000 0.455 180 E N -0.527 119.712 120.200 0.064 0.000 2.152 180 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 180 E C 2.349 178.977 176.600 0.047 0.000 0.983 180 E CA 0.638 57.073 56.400 0.058 0.000 0.818 180 E CB -0.229 29.494 29.700 0.037 0.000 0.758 180 E HN 0.569 nan 8.360 nan 0.000 0.467 181 Q N 0.485 120.307 119.800 0.037 0.000 2.050 181 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 181 Q C 2.212 178.241 176.000 0.050 0.000 0.980 181 Q CA 0.603 56.427 55.803 0.036 0.000 0.840 181 Q CB -0.456 28.298 28.738 0.026 0.000 0.898 181 Q HN 0.249 nan 8.270 nan 0.000 0.424 182 L N 1.192 122.447 121.223 0.054 0.000 2.083 182 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 182 L C 2.389 179.329 176.870 0.116 0.000 1.083 182 L CA 1.597 56.486 54.840 0.082 0.000 0.752 182 L CB -0.590 41.511 42.059 0.070 0.000 0.899 182 L HN 0.238 nan 8.230 nan 0.000 0.433 183 R N -0.142 120.419 120.500 0.101 0.000 2.096 183 R HA -0.234 4.105 4.340 -0.002 0.000 0.235 183 R C 2.196 178.534 176.300 0.063 0.000 1.127 183 R CA 1.733 57.884 56.100 0.085 0.000 0.968 183 R CB -0.223 30.125 30.300 0.081 0.000 0.861 183 R HN 0.531 nan 8.270 nan 0.000 0.440 184 Q N 0.324 120.156 119.800 0.055 0.000 2.135 184 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 184 Q C 2.009 178.038 176.000 0.048 0.000 0.981 184 Q CA 1.855 57.684 55.803 0.043 0.000 0.856 184 Q CB -0.008 28.752 28.738 0.036 0.000 0.902 184 Q HN 0.457 nan 8.270 nan 0.000 0.425 185 I N -1.101 119.506 120.570 0.062 0.000 2.480 185 I HA -0.145 4.024 4.170 -0.002 0.000 0.251 185 I C 1.975 178.132 176.117 0.066 0.000 1.124 185 I CA 0.950 62.288 61.300 0.063 0.000 1.444 185 I CB 0.097 38.141 38.000 0.072 0.000 1.098 185 I HN 0.134 nan 8.210 nan 0.000 0.428 186 T N -0.858 113.750 114.554 0.090 0.000 3.040 186 T HA 0.178 4.527 4.350 -0.002 0.000 0.252 186 T C 1.436 176.180 174.700 0.074 0.000 1.064 186 T CA 0.982 63.148 62.100 0.111 0.000 1.110 186 T CB 0.437 69.441 68.868 0.226 0.000 0.921 186 T HN 0.586 nan 8.240 nan 0.000 0.480 187 G N 1.593 110.423 108.800 0.049 0.000 2.241 187 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 187 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 187 G C 0.104 174.991 174.900 -0.021 0.000 0.998 187 G CA -0.083 45.026 45.100 0.015 0.000 0.621 187 G HN 0.490 nan 8.290 nan 0.000 0.519 188 N N -0.689 117.973 118.700 -0.063 0.000 2.402 188 N HA 0.578 5.317 4.740 -0.002 0.000 0.294 188 N C -1.192 174.110 175.510 -0.347 0.000 1.203 188 N CA -0.512 52.386 53.050 -0.253 0.000 0.838 188 N CB 1.533 39.706 38.487 -0.523 0.000 1.306 188 N HN 0.262 nan 8.380 nan 0.000 0.510 189 Y N 0.936 120.953 120.300 -0.471 0.000 2.331 189 Y HA 0.408 4.957 4.550 -0.002 0.000 0.338 189 Y C -1.335 174.269 175.900 -0.494 0.000 0.976 189 Y CA -0.647 57.250 58.100 -0.339 0.000 1.137 189 Y CB 0.398 38.755 38.460 -0.172 0.000 1.172 189 Y HN 0.391 nan 8.280 nan 0.000 0.478 190 Y N 8.187 128.043 120.300 -0.739 0.000 2.328 190 Y HA 0.358 4.907 4.550 -0.002 0.000 0.337 190 Y C -1.828 173.593 175.900 -0.799 0.000 0.966 190 Y CA -2.402 55.361 58.100 -0.561 0.000 1.136 190 Y CB 1.528 39.807 38.460 -0.301 0.000 1.170 190 Y HN 0.534 nan 8.280 nan 0.000 0.470 191 P HA 0.003 nan 4.420 nan 0.000 0.245 191 P C -0.662 176.574 177.300 -0.106 0.000 1.199 191 P CA 0.646 63.602 63.100 -0.239 0.000 0.807 191 P CB 0.910 32.599 31.700 -0.019 0.000 1.002 192 E N -0.626 119.530 120.200 -0.073 0.000 2.372 192 E HA 0.553 4.902 4.350 -0.002 0.000 0.279 192 E C -1.498 175.060 176.600 -0.070 0.000 0.946 192 E CA -0.970 55.393 56.400 -0.062 0.000 0.769 192 E CB 1.332 31.013 29.700 -0.031 0.000 1.230 192 E HN -0.143 nan 8.360 nan 0.000 0.442 193 L N 0.880 122.031 121.223 -0.120 0.000 2.301 193 L HA 0.757 5.096 4.340 -0.002 0.000 0.264 193 L C -0.195 176.640 176.870 -0.057 0.000 1.016 193 L CA -1.453 53.290 54.840 -0.162 0.000 0.821 193 L CB 2.044 43.836 42.059 -0.445 0.000 1.346 193 L HN 0.822 nan 8.230 nan 0.000 0.429 194 A N 1.172 124.023 122.820 0.051 0.000 2.409 194 A HA 0.648 4.967 4.320 -0.002 0.000 0.267 194 A C 0.179 177.836 177.584 0.121 0.000 1.127 194 A CA -0.120 51.973 52.037 0.092 0.000 0.795 194 A CB 0.466 19.537 19.000 0.119 0.000 1.061 194 A HN 0.755 nan 8.150 nan 0.000 0.502 195 A N 2.122 124.997 122.820 0.092 0.000 2.271 195 A HA 0.571 4.890 4.320 -0.002 0.000 0.288 195 A C 0.129 177.826 177.584 0.187 0.000 1.094 195 A CA -0.538 51.571 52.037 0.121 0.000 0.828 195 A CB 0.174 19.219 19.000 0.075 0.000 1.091 195 A HN 1.396 nan 8.150 nan 0.000 0.493 196 L N 0.848 122.218 121.223 0.246 0.000 2.453 196 L HA 0.119 4.458 4.340 -0.002 0.000 0.272 196 L C 0.558 177.517 176.870 0.148 0.000 1.182 196 L CA 0.416 55.404 54.840 0.245 0.000 0.858 196 L CB 0.024 42.208 42.059 0.207 0.000 1.120 196 L HN 0.759 nan 8.230 nan 0.000 0.474 197 N N 3.267 122.061 118.700 0.156 0.000 2.482 197 N HA 0.170 4.909 4.740 -0.002 0.000 0.242 197 N C 0.940 176.529 175.510 0.132 0.000 1.100 197 N CA -0.179 52.944 53.050 0.122 0.000 0.946 197 N CB 0.620 39.178 38.487 0.119 0.000 1.227 197 N HN 0.649 nan 8.380 nan 0.000 0.508 198 V N 0.931 120.890 119.914 0.076 0.000 3.129 198 V HA -0.014 4.105 4.120 -0.002 0.000 0.259 198 V C 1.691 177.845 176.094 0.100 0.000 1.116 198 V CA 0.783 63.116 62.300 0.056 0.000 1.127 198 V CB -0.262 31.536 31.823 -0.042 0.000 0.742 198 V HN 0.582 nan 8.190 nan 0.000 0.474 199 E N 1.200 121.449 120.200 0.081 0.000 2.106 199 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 199 E C 1.468 178.115 176.600 0.079 0.000 0.984 199 E CA 1.233 57.674 56.400 0.068 0.000 0.806 199 E CB -0.402 29.328 29.700 0.051 0.000 0.750 199 E HN 0.670 nan 8.360 nan 0.000 0.458 200 N N 0.029 118.785 118.700 0.094 0.000 2.280 200 N HA 0.013 4.752 4.740 -0.002 0.000 0.192 200 N C -0.290 175.273 175.510 0.088 0.000 1.109 200 N CA -0.258 52.837 53.050 0.075 0.000 0.855 200 N CB 0.232 38.756 38.487 0.062 0.000 0.974 200 N HN -0.003 nan 8.380 nan 0.000 0.482 201 F N 2.505 122.444 119.950 -0.017 0.000 2.578 201 F HA 0.047 4.573 4.527 -0.002 0.000 0.376 201 F C 0.104 175.866 175.800 -0.063 0.000 1.085 201 F CA 0.421 58.398 58.000 -0.038 0.000 1.260 201 F CB 0.383 39.347 39.000 -0.060 0.000 1.095 201 F HN -0.243 nan 8.300 nan 0.000 0.573 202 K N 2.733 122.601 120.400 -0.887 0.000 2.482 202 K HA 0.522 4.840 4.320 -0.002 0.000 0.257 202 K C -0.829 175.183 176.600 -0.980 0.000 0.969 202 K CA -0.982 54.894 56.287 -0.684 0.000 0.842 202 K CB 2.179 34.475 32.500 -0.341 0.000 1.359 202 K HN 0.609 nan 8.250 nan 0.000 0.441 203 T N -2.220 111.941 114.554 -0.654 0.000 2.912 203 T HA 0.529 4.878 4.350 -0.002 0.000 0.288 203 T C -0.908 173.651 174.700 -0.236 0.000 1.030 203 T CA -0.957 60.777 62.100 -0.609 0.000 1.020 203 T CB 1.393 69.804 68.868 -0.762 0.000 1.056 203 T HN 0.323 nan 8.240 nan 0.000 0.480 204 D N 1.538 121.917 120.400 -0.035 0.000 2.646 204 D HA 0.294 4.933 4.640 -0.002 0.000 0.245 204 D C -0.364 175.967 176.300 0.052 0.000 1.099 204 D CA -0.780 53.223 54.000 0.005 0.000 0.849 204 D CB 2.005 42.818 40.800 0.022 0.000 1.448 204 D HN 0.380 nan 8.370 nan 0.000 0.489 205 K N 2.217 122.625 120.400 0.014 0.000 2.401 205 K HA 0.247 4.566 4.320 -0.002 0.000 0.278 205 K C -1.945 174.679 176.600 0.040 0.000 1.018 205 K CA -1.259 55.038 56.287 0.016 0.000 0.981 205 K CB 0.144 32.644 32.500 0.000 0.000 0.933 205 K HN 0.297 nan 8.250 nan 0.000 0.477 206 P HA 0.045 nan 4.420 nan 0.000 0.272 206 P C -0.222 177.170 177.300 0.153 0.000 1.230 206 P CA -0.370 62.787 63.100 0.094 0.000 0.788 206 P CB 0.570 32.337 31.700 0.112 0.000 0.949 207 Q N 0.984 120.864 119.800 0.134 0.000 2.469 207 Q HA 0.105 4.444 4.340 -0.002 0.000 0.279 207 Q C -1.900 174.204 176.000 0.174 0.000 1.097 207 Q CA -1.039 54.832 55.803 0.113 0.000 0.951 207 Q CB -1.173 27.603 28.738 0.064 0.000 1.297 207 Q HN 0.386 nan 8.270 nan 0.000 0.465 208 P HA -0.077 nan 4.420 nan 0.000 0.264 208 P C 0.878 178.078 177.300 -0.167 0.000 1.183 208 P CA 0.147 63.265 63.100 0.029 0.000 0.763 208 P CB 0.462 32.164 31.700 0.003 0.000 0.807 209 V N 3.727 123.306 119.914 -0.558 0.000 2.392 209 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 209 V C 1.788 177.676 176.094 -0.342 0.000 1.059 209 V CA 2.173 64.001 62.300 -0.786 0.000 1.051 209 V CB -0.998 29.988 31.823 -1.395 0.000 0.658 209 V HN 0.552 nan 8.190 nan 0.000 0.455 210 N N -0.140 118.425 118.700 -0.225 0.000 2.166 210 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 210 N C 1.912 177.371 175.510 -0.084 0.000 1.019 210 N CA 1.212 54.188 53.050 -0.122 0.000 0.856 210 N CB -0.288 38.150 38.487 -0.082 0.000 0.993 210 N HN 0.566 nan 8.380 nan 0.000 0.426 211 A N 1.296 124.071 122.820 -0.076 0.000 1.898 211 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 211 A C 2.151 179.711 177.584 -0.040 0.000 1.181 211 A CA 0.912 52.924 52.037 -0.043 0.000 0.620 211 A CB -0.631 18.355 19.000 -0.024 0.000 0.819 211 A HN 0.147 nan 8.150 nan 0.000 0.442 212 L N -0.659 120.528 121.223 -0.060 0.000 2.046 212 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 212 L C 2.552 179.397 176.870 -0.041 0.000 1.077 212 L CA 0.979 55.794 54.840 -0.041 0.000 0.747 212 L CB -0.568 41.468 42.059 -0.039 0.000 0.896 212 L HN 0.356 nan 8.230 nan 0.000 0.432 213 L N -0.409 120.775 121.223 -0.064 0.000 2.046 213 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 213 L C 2.725 179.593 176.870 -0.004 0.000 1.077 213 L CA 1.423 56.240 54.840 -0.039 0.000 0.747 213 L CB -0.422 41.603 42.059 -0.056 0.000 0.896 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 K N -0.175 120.219 120.400 -0.011 0.000 2.009 214 K HA -0.266 4.053 4.320 -0.002 0.000 0.210 214 K C 2.080 178.682 176.600 0.003 0.000 1.049 214 K CA 1.875 58.161 56.287 -0.001 0.000 0.929 214 K CB -0.074 32.421 32.500 -0.009 0.000 0.714 214 K HN 0.127 nan 8.250 nan 0.000 0.440 215 E N 0.725 120.924 120.200 -0.002 0.000 2.077 215 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 215 E C 1.676 178.280 176.600 0.007 0.000 0.989 215 E CA 1.506 57.907 56.400 0.002 0.000 0.800 215 E CB -0.141 29.558 29.700 -0.001 0.000 0.746 215 E HN 0.310 nan 8.360 nan 0.000 0.452 216 A N 0.384 123.209 122.820 0.008 0.000 1.902 216 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 216 A C 2.117 179.720 177.584 0.031 0.000 1.181 216 A CA 1.819 53.865 52.037 0.015 0.000 0.623 216 A CB -0.667 18.339 19.000 0.010 0.000 0.818 216 A HN 0.272 nan 8.150 nan 0.000 0.443 217 E N -0.390 119.835 120.200 0.041 0.000 2.153 217 E HA -0.139 4.209 4.350 -0.002 0.000 0.194 217 E C 2.012 178.628 176.600 0.026 0.000 0.988 217 E CA 1.388 57.819 56.400 0.052 0.000 0.811 217 E CB -0.105 29.624 29.700 0.049 0.000 0.746 217 E HN 0.645 nan 8.360 nan 0.000 0.466 218 K N -0.453 119.958 120.400 0.017 0.000 2.186 218 K HA 0.035 4.354 4.320 -0.002 0.000 0.202 218 K C 1.216 177.824 176.600 0.015 0.000 1.052 218 K CA 0.678 56.972 56.287 0.012 0.000 0.965 218 K CB 0.349 32.854 32.500 0.008 0.000 0.746 218 K HN -0.062 nan 8.250 nan 0.000 0.457 219 R N -0.338 120.172 120.500 0.016 0.000 2.517 219 R HA 0.071 4.410 4.340 -0.002 0.000 0.265 219 R C -0.064 176.246 176.300 0.016 0.000 0.921 219 R CA -0.204 55.905 56.100 0.015 0.000 1.054 219 R CB -0.177 30.130 30.300 0.010 0.000 1.340 219 R HN 0.089 nan 8.270 nan 0.000 0.551 220 N N 1.615 120.326 118.700 0.019 0.000 2.412 220 N HA -0.051 4.688 4.740 -0.002 0.000 0.258 220 N C 1.252 176.775 175.510 0.020 0.000 1.236 220 N CA 0.050 53.111 53.050 0.018 0.000 0.882 220 N CB 0.619 39.120 38.487 0.023 0.000 1.066 220 N HN 0.012 nan 8.380 nan 0.000 0.465 221 L N 2.003 123.236 121.223 0.017 0.000 2.093 221 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 221 L C 2.220 179.104 176.870 0.023 0.000 1.085 221 L CA 0.744 55.596 54.840 0.020 0.000 0.755 221 L CB -0.419 41.649 42.059 0.015 0.000 0.904 221 L HN 0.599 nan 8.230 nan 0.000 0.435 222 S N 0.633 116.345 115.700 0.020 0.000 2.368 222 S HA -0.143 4.326 4.470 -0.002 0.000 0.225 222 S C 1.773 176.387 174.600 0.024 0.000 1.030 222 S CA 1.658 59.870 58.200 0.021 0.000 0.999 222 S CB -0.253 62.958 63.200 0.017 0.000 0.844 222 S HN 0.396 nan 8.310 nan 0.000 0.459 223 L N 0.693 121.933 121.223 0.029 0.000 2.313 223 L HA 0.250 4.589 4.340 -0.002 0.000 0.214 223 L C 1.846 178.732 176.870 0.027 0.000 1.119 223 L CA 1.092 55.953 54.840 0.034 0.000 0.809 223 L CB -1.351 40.741 42.059 0.055 0.000 0.933 223 L HN 0.197 nan 8.230 nan 0.000 0.449 224 L N 0.292 121.531 121.223 0.027 0.000 1.994 224 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 224 L C 2.646 179.532 176.870 0.027 0.000 1.071 224 L CA 2.132 56.988 54.840 0.027 0.000 0.745 224 L CB -1.141 40.936 42.059 0.030 0.000 0.892 224 L HN 0.575 nan 8.230 nan 0.000 0.431 225 Q N -0.764 119.053 119.800 0.028 0.000 2.112 225 Q HA -0.247 4.092 4.340 -0.002 0.000 0.206 225 Q C 2.118 178.129 176.000 0.020 0.000 0.987 225 Q CA 2.080 57.900 55.803 0.027 0.000 0.858 225 Q CB -0.253 28.503 28.738 0.029 0.000 0.905 225 Q HN 0.709 nan 8.270 nan 0.000 0.420 226 A N 0.680 123.510 122.820 0.016 0.000 1.933 226 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 226 A C 1.989 179.574 177.584 0.002 0.000 1.175 226 A CA 1.365 53.406 52.037 0.006 0.000 0.628 226 A CB -0.414 18.589 19.000 0.006 0.000 0.814 226 A HN 0.331 nan 8.150 nan 0.000 0.444 227 R N -0.548 119.958 120.500 0.009 0.000 2.081 227 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 227 R C 2.031 178.345 176.300 0.024 0.000 1.131 227 R CA 1.454 57.561 56.100 0.012 0.000 0.960 227 R CB -0.496 29.814 30.300 0.015 0.000 0.856 227 R HN 0.508 nan 8.270 nan 0.000 0.436 228 L N 0.102 121.340 121.223 0.026 0.000 2.093 228 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 228 L C 2.341 179.229 176.870 0.030 0.000 1.085 228 L CA 1.094 55.952 54.840 0.030 0.000 0.755 228 L CB -0.386 41.690 42.059 0.028 0.000 0.904 228 L HN 0.157 nan 8.230 nan 0.000 0.435 229 S N -0.659 115.054 115.700 0.021 0.000 2.382 229 S HA -0.257 4.212 4.470 -0.002 0.000 0.228 229 S C 1.907 176.523 174.600 0.027 0.000 1.027 229 S CA 1.287 59.499 58.200 0.019 0.000 0.991 229 S CB -0.203 63.001 63.200 0.007 0.000 0.823 229 S HN 0.442 nan 8.310 nan 0.000 0.469 230 Q N 0.905 120.713 119.800 0.014 0.000 2.079 230 Q HA -0.204 4.135 4.340 -0.002 0.000 0.200 230 Q C 1.786 177.885 176.000 0.165 0.000 0.974 230 Q CA 1.744 57.554 55.803 0.012 0.000 0.840 230 Q CB -0.211 28.494 28.738 -0.054 0.000 0.898 230 Q HN 0.531 nan 8.270 nan 0.000 0.430 231 D N 0.019 120.492 120.400 0.121 0.000 2.117 231 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 231 D C 1.973 178.335 176.300 0.103 0.000 0.987 231 D CA 0.955 55.028 54.000 0.121 0.000 0.829 231 D CB -0.236 40.607 40.800 0.072 0.000 0.961 231 D HN 0.283 nan 8.370 nan 0.000 0.460 232 L N 0.320 121.589 121.223 0.077 0.000 2.046 232 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 232 L C 2.191 179.110 176.870 0.082 0.000 1.077 232 L CA 1.990 56.864 54.840 0.057 0.000 0.747 232 L CB -1.147 40.934 42.059 0.036 0.000 0.896 232 L HN 0.178 nan 8.230 nan 0.000 0.432 233 A N -0.073 122.827 122.820 0.133 0.000 1.933 233 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 233 A C 2.417 180.133 177.584 0.220 0.000 1.175 233 A CA 1.632 53.783 52.037 0.191 0.000 0.628 233 A CB -0.592 18.544 19.000 0.227 0.000 0.814 233 A HN 0.493 nan 8.150 nan 0.000 0.444 234 R N -0.606 120.030 120.500 0.226 0.000 2.081 234 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 234 R C 2.108 178.388 176.300 -0.034 0.000 1.131 234 R CA 1.741 57.833 56.100 -0.014 0.000 0.960 234 R CB -0.208 30.078 30.300 -0.023 0.000 0.856 234 R HN 0.460 nan 8.270 nan 0.000 0.436 235 E N 0.646 120.854 120.200 0.012 0.000 2.153 235 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 235 E C 1.744 178.343 176.600 -0.002 0.000 0.988 235 E CA 1.514 57.915 56.400 0.002 0.000 0.811 235 E CB 0.073 29.781 29.700 0.014 0.000 0.746 235 E HN 0.425 nan 8.360 nan 0.000 0.466 236 Q N -0.639 119.169 119.800 0.013 0.000 2.297 236 Q HA 0.003 4.342 4.340 -0.002 0.000 0.204 236 Q C 2.041 178.037 176.000 -0.007 0.000 0.962 236 Q CA 0.820 56.628 55.803 0.009 0.000 0.879 236 Q CB 0.071 28.825 28.738 0.027 0.000 0.947 236 Q HN 0.385 nan 8.270 nan 0.000 0.462 237 I N 0.101 120.658 120.570 -0.022 0.000 2.233 237 I HA -0.239 3.930 4.170 -0.002 0.000 0.243 237 I C 2.233 178.321 176.117 -0.048 0.000 1.093 237 I CA 0.983 62.255 61.300 -0.048 0.000 1.380 237 I CB -0.163 37.776 38.000 -0.101 0.000 1.067 237 I HN 0.131 nan 8.210 nan 0.000 0.413 238 R N 0.487 120.959 120.500 -0.047 0.000 2.083 238 R HA -0.258 4.081 4.340 -0.002 0.000 0.237 238 R C 2.312 178.595 176.300 -0.029 0.000 1.137 238 R CA 1.809 57.889 56.100 -0.034 0.000 0.951 238 R CB -0.506 29.777 30.300 -0.028 0.000 0.851 238 R HN 0.462 nan 8.270 nan 0.000 0.434 239 Q N 0.624 120.408 119.800 -0.027 0.000 2.112 239 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 239 Q C 2.018 177.988 176.000 -0.050 0.000 0.987 239 Q CA 1.948 57.732 55.803 -0.031 0.000 0.858 239 Q CB -0.138 28.585 28.738 -0.025 0.000 0.905 239 Q HN 0.386 nan 8.270 nan 0.000 0.420 240 A N 0.609 123.397 122.820 -0.053 0.000 1.902 240 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 240 A C 1.960 179.469 177.584 -0.124 0.000 1.181 240 A CA 1.655 53.645 52.037 -0.080 0.000 0.623 240 A CB -0.608 18.354 19.000 -0.063 0.000 0.818 240 A HN 0.585 nan 8.150 nan 0.000 0.443 241 Q N -0.474 119.275 119.800 -0.084 0.000 2.226 241 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 241 Q C 1.109 177.079 176.000 -0.049 0.000 0.975 241 Q CA 1.272 57.041 55.803 -0.056 0.000 0.866 241 Q CB -0.210 28.535 28.738 0.012 0.000 0.915 241 Q HN 0.581 nan 8.270 nan 0.000 0.440 242 D N -0.187 120.184 120.400 -0.049 0.000 2.263 242 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 242 D C 1.689 177.954 176.300 -0.058 0.000 0.971 242 D CA 1.104 55.085 54.000 -0.032 0.000 0.867 242 D CB -0.403 40.374 40.800 -0.039 0.000 0.929 242 D HN 0.384 nan 8.370 nan 0.000 0.492 243 G N -0.864 107.850 108.800 -0.143 0.000 2.625 243 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.214 243 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.214 243 G C 1.150 175.969 174.900 -0.136 0.000 1.132 243 G CA 0.318 45.321 45.100 -0.161 0.000 0.782 243 G HN 0.422 nan 8.290 nan 0.000 0.538 244 H N -0.965 118.105 119.070 0.000 0.000 2.547 244 H HA 0.303 4.858 4.556 -0.001 0.000 0.272 244 H C 0.924 176.269 175.328 0.028 0.000 0.971 244 H CA -0.532 55.524 56.048 0.013 0.000 1.245 244 H CB 0.338 30.113 29.762 0.021 0.000 1.440 244 H HN 0.181 nan 8.280 nan 0.000 0.540 245 L N 2.724 124.037 121.223 0.151 0.000 2.453 245 L HA 0.216 4.555 4.340 -0.002 0.000 0.261 245 L C -1.913 175.015 176.870 0.096 0.000 1.179 245 L CA -2.124 52.807 54.840 0.152 0.000 0.813 245 L CB 0.310 42.480 42.059 0.186 0.000 1.110 245 L HN 0.038 nan 8.230 nan 0.000 0.466 246 P HA 0.145 nan 4.420 nan 0.000 0.279 246 P C -0.813 176.519 177.300 0.053 0.000 1.252 246 P CA -0.355 62.687 63.100 -0.096 0.000 0.811 246 P CB 1.544 33.118 31.700 -0.209 0.000 1.035 247 T N 1.157 115.622 114.554 -0.148 0.000 2.912 247 T HA 0.519 4.868 4.350 -0.002 0.000 0.288 247 T C -1.128 173.573 174.700 0.002 0.000 1.030 247 T CA -0.817 61.294 62.100 0.019 0.000 1.020 247 T CB 0.482 69.323 68.868 -0.045 0.000 1.056 247 T HN 0.290 nan 8.240 nan 0.000 0.480 248 L N 4.214 125.552 121.223 0.191 0.000 2.446 248 L HA 0.522 4.861 4.340 -0.002 0.000 0.268 248 L C -1.250 175.717 176.870 0.161 0.000 0.975 248 L CA -0.429 54.538 54.840 0.212 0.000 0.848 248 L CB 1.507 43.743 42.059 0.295 0.000 1.225 248 L HN 0.830 nan 8.230 nan 0.000 0.410 249 D N 4.188 124.655 120.400 0.112 0.000 2.340 249 D HA 0.468 5.107 4.640 -0.002 0.000 0.243 249 D C -0.809 175.536 176.300 0.076 0.000 0.988 249 D CA -0.403 53.645 54.000 0.080 0.000 0.959 249 D CB 3.456 44.284 40.800 0.046 0.000 1.226 249 D HN 0.416 nan 8.370 nan 0.000 0.509 250 L N 0.554 121.813 121.223 0.059 0.000 2.346 250 L HA 0.491 4.830 4.340 -0.002 0.000 0.276 250 L C -0.688 176.203 176.870 0.036 0.000 1.006 250 L CA -0.156 54.714 54.840 0.050 0.000 0.817 250 L CB 1.708 43.797 42.059 0.049 0.000 1.272 250 L HN 0.443 nan 8.230 nan 0.000 0.421 251 T N 1.921 116.494 114.554 0.032 0.000 2.907 251 T HA 0.945 5.294 4.350 -0.002 0.000 0.292 251 T C -0.619 174.095 174.700 0.022 0.000 1.043 251 T CA -0.577 61.537 62.100 0.024 0.000 1.003 251 T CB 1.970 70.852 68.868 0.023 0.000 1.084 251 T HN 0.890 nan 8.240 nan 0.000 0.483 252 A N 1.386 124.216 122.820 0.017 0.000 2.604 252 A HA 0.950 5.269 4.320 -0.002 0.000 0.295 252 A C -0.494 177.098 177.584 0.013 0.000 1.067 252 A CA -0.647 51.400 52.037 0.016 0.000 0.683 252 A CB 1.356 20.366 19.000 0.016 0.000 1.281 252 A HN 1.935 nan 8.150 nan 0.000 0.407 253 S N -0.492 115.216 115.700 0.013 0.000 2.615 253 S HA 0.818 5.287 4.470 -0.002 0.000 0.268 253 S C -0.886 173.720 174.600 0.011 0.000 1.146 253 S CA -0.147 58.060 58.200 0.011 0.000 0.818 253 S CB 1.490 64.696 63.200 0.011 0.000 1.111 253 S HN 1.955 nan 8.310 nan 0.000 0.465 254 T N -0.071 114.489 114.554 0.011 0.000 3.109 254 T HA 0.731 5.080 4.350 -0.002 0.000 0.311 254 T C -0.347 174.360 174.700 0.011 0.000 1.011 254 T CA 0.252 62.359 62.100 0.011 0.000 1.026 254 T CB 0.735 69.609 68.868 0.010 0.000 1.047 254 T HN 1.615 nan 8.240 nan 0.000 0.448 255 G N 3.957 112.764 108.800 0.012 0.000 2.690 255 G HA2 0.732 4.691 3.960 -0.002 0.000 0.293 255 G HA3 0.732 4.691 3.960 -0.002 0.000 0.293 255 G C -1.211 173.697 174.900 0.014 0.000 1.399 255 G CA -0.789 44.319 45.100 0.013 0.000 0.890 255 G HN 0.897 nan 8.290 nan 0.000 0.485 256 I N -1.274 119.305 120.570 0.015 0.000 2.892 256 I HA 0.941 5.109 4.170 -0.002 0.000 0.306 256 I C -0.632 175.495 176.117 0.018 0.000 1.078 256 I CA -1.313 59.998 61.300 0.017 0.000 1.032 256 I CB 1.707 39.718 38.000 0.018 0.000 1.229 256 I HN 0.834 nan 8.210 nan 0.000 0.435 257 S N 2.116 117.827 115.700 0.019 0.000 2.535 257 S HA 0.542 5.011 4.470 -0.002 0.000 0.272 257 S C -1.016 173.596 174.600 0.020 0.000 1.149 257 S CA -0.700 57.511 58.200 0.017 0.000 0.888 257 S CB 2.365 65.571 63.200 0.011 0.000 1.110 257 S HN 0.674 nan 8.310 nan 0.000 0.463 258 D N 1.524 121.934 120.400 0.018 0.000 2.789 258 D HA 0.632 5.271 4.640 -0.002 0.000 0.258 258 D C -0.497 175.806 176.300 0.004 0.000 1.215 258 D CA 0.713 54.725 54.000 0.021 0.000 1.113 258 D CB -0.416 40.402 40.800 0.030 0.000 0.953 258 D HN 0.981 nan 8.370 nan 0.000 0.252 259 T N -0.789 113.747 114.554 -0.030 0.000 1.022 259 T HA 0.148 4.497 4.350 -0.002 0.000 0.731 259 T C -0.896 173.754 174.700 -0.084 0.000 0.978 259 T CA -0.262 61.762 62.100 -0.127 0.000 3.855 259 T CB -1.391 67.370 68.868 -0.179 0.000 2.198 259 T HN 0.397 nan 8.240 nan 0.000 0.413 260 S N 2.519 118.132 115.700 -0.145 0.000 2.561 260 S HA 0.835 5.304 4.470 -0.002 0.000 0.303 260 S C -0.660 173.897 174.600 -0.072 0.000 1.110 260 S CA -0.944 57.254 58.200 -0.003 0.000 1.034 260 S CB 1.303 64.525 63.200 0.037 0.000 1.010 260 S HN 0.562 nan 8.310 nan 0.000 0.482 261 Y N 1.594 121.933 120.300 0.065 0.000 2.496 261 Y HA 0.825 5.374 4.550 -0.002 0.000 0.325 261 Y C 1.015 176.936 175.900 0.035 0.000 1.271 261 Y CA -0.219 57.909 58.100 0.046 0.000 1.368 261 Y CB 1.386 39.885 38.460 0.064 0.000 1.415 261 Y HN 1.101 nan 8.280 nan 0.000 0.527 262 S N -0.738 115.067 115.700 0.175 0.000 2.680 262 S HA 0.645 5.114 4.470 -0.002 0.000 0.284 262 S C -0.760 173.873 174.600 0.054 0.000 1.055 262 S CA -0.156 58.104 58.200 0.101 0.000 0.849 262 S CB 0.989 64.248 63.200 0.099 0.000 1.068 262 S HN 1.921 nan 8.310 nan 0.000 0.453 263 G N 1.550 110.372 108.800 0.037 0.000 2.353 263 G HA2 0.357 4.316 3.960 -0.002 0.000 0.615 263 G HA3 0.357 4.316 3.960 -0.002 0.000 0.615 263 G C 0.665 175.564 174.900 -0.001 0.000 1.280 263 G CA 0.446 45.557 45.100 0.019 0.000 1.000 263 G HN 2.182 nan 8.290 nan 0.000 0.516 264 S N -0.083 115.615 115.700 -0.004 0.000 2.380 264 S HA -0.225 4.244 4.470 -0.002 0.000 0.229 264 S C 1.816 176.403 174.600 -0.023 0.000 1.050 264 S CA 2.552 60.747 58.200 -0.008 0.000 1.100 264 S CB -0.268 62.929 63.200 -0.005 0.000 0.984 264 S HN 1.156 nan 8.310 nan 0.000 0.434 265 K N 1.643 122.010 120.400 -0.055 0.000 2.596 265 K HA 0.286 4.605 4.320 -0.002 0.000 0.211 265 K C 1.295 177.812 176.600 -0.138 0.000 1.046 265 K CA 0.491 56.731 56.287 -0.079 0.000 1.202 265 K CB -0.636 31.807 32.500 -0.094 0.000 0.925 265 K HN 0.609 nan 8.250 nan 0.000 0.486 266 T N -0.898 113.597 114.554 -0.097 0.000 2.701 266 T HA -0.022 4.327 4.350 -0.002 0.000 0.263 266 T C 1.128 175.868 174.700 0.066 0.000 1.040 266 T CA 1.075 63.121 62.100 -0.090 0.000 1.147 266 T CB -0.030 68.842 68.868 0.007 0.000 0.865 266 T HN 0.097 nan 8.240 nan 0.000 0.426 267 R N 0.163 120.697 120.500 0.058 0.000 2.722 267 R HA 0.605 4.944 4.340 -0.002 0.000 0.210 267 R C 0.544 176.879 176.300 0.058 0.000 1.453 267 R CA 0.162 56.306 56.100 0.073 0.000 0.964 267 R CB -0.618 29.711 30.300 0.049 0.000 2.311 267 R HN 0.403 nan 8.270 nan 0.000 0.517 268 G N 0.261 109.085 108.800 0.040 0.000 2.330 268 G HA2 0.156 4.115 3.960 -0.002 0.000 0.239 268 G HA3 0.156 4.115 3.960 -0.002 0.000 0.239 268 G C 0.383 175.303 174.900 0.034 0.000 0.818 268 G CA 0.780 45.898 45.100 0.029 0.000 1.189 268 G HN 1.373 nan 8.290 nan 0.000 0.337 269 A N -1.194 121.642 122.820 0.028 0.000 2.996 269 A HA 0.147 4.466 4.320 -0.002 0.000 0.257 269 A C 2.144 179.753 177.584 0.041 0.000 1.394 269 A CA 1.884 53.936 52.037 0.024 0.000 0.820 269 A CB -1.604 17.409 19.000 0.022 0.000 1.054 269 A HN 2.673 nan 8.150 nan 0.000 0.619 270 A N -0.734 122.119 122.820 0.054 0.000 1.864 270 A HA 0.572 4.891 4.320 -0.002 0.000 0.213 270 A C 2.472 180.020 177.584 -0.059 0.000 1.266 270 A CA 1.702 53.785 52.037 0.077 0.000 0.612 270 A CB -0.466 18.654 19.000 0.201 0.000 0.940 270 A HN 2.694 nan 8.150 nan 0.000 0.463 271 G N -2.406 106.357 108.800 -0.061 0.000 2.427 271 G HA2 0.134 4.093 3.960 -0.002 0.000 0.193 271 G HA3 0.134 4.093 3.960 -0.002 0.000 0.193 271 G C 0.591 175.417 174.900 -0.124 0.000 1.086 271 G CA 0.669 45.718 45.100 -0.085 0.000 0.818 271 G HN 1.340 nan 8.290 nan 0.000 0.490 272 T N -1.490 112.998 114.554 -0.109 0.000 10.376 272 T HA -0.415 3.934 4.350 -0.002 0.000 0.366 272 T C 1.897 176.475 174.700 -0.203 0.000 1.790 272 T CA 2.786 64.818 62.100 -0.115 0.000 2.837 272 T CB -1.177 67.640 68.868 -0.085 0.000 2.485 272 T HN 1.259 nan 8.240 nan 0.000 0.947 273 Q N 0.159 119.750 119.800 -0.349 0.000 2.217 273 Q HA -0.177 4.162 4.340 -0.002 0.000 0.209 273 Q C 0.513 176.033 176.000 -0.799 0.000 0.988 273 Q CA 1.986 57.432 55.803 -0.595 0.000 0.878 273 Q CB -0.114 28.133 28.738 -0.819 0.000 0.909 273 Q HN 0.825 nan 8.270 nan 0.000 0.424 274 Y N 0.828 120.923 120.300 -0.341 0.000 2.722 274 Y HA 0.335 4.884 4.550 -0.002 0.000 0.314 274 Y C -0.414 175.342 175.900 -0.241 0.000 1.008 274 Y CA -1.054 56.703 58.100 -0.571 0.000 1.294 274 Y CB 0.269 38.455 38.460 -0.457 0.000 1.231 274 Y HN 0.039 nan 8.280 nan 0.000 0.558 275 D N 0.001 120.373 120.400 -0.047 0.000 2.430 275 D HA 0.135 4.774 4.640 -0.002 0.000 0.285 275 D C -0.529 175.874 176.300 0.172 0.000 1.210 275 D CA -0.074 53.962 54.000 0.061 0.000 1.080 275 D CB 0.518 41.330 40.800 0.021 0.000 1.134 275 D HN 0.032 nan 8.370 nan 0.000 0.562 276 D N -0.847 119.639 120.400 0.142 0.000 2.217 276 D HA 0.439 5.078 4.640 -0.002 0.000 0.243 276 D C -0.722 175.650 176.300 0.121 0.000 1.054 276 D CA -0.354 53.743 54.000 0.162 0.000 0.838 276 D CB 1.168 42.035 40.800 0.111 0.000 1.162 276 D HN 0.094 nan 8.370 nan 0.000 0.472 277 S N 1.983 117.763 115.700 0.133 0.000 2.532 277 S HA 0.736 5.205 4.470 -0.002 0.000 0.301 277 S C -0.244 174.393 174.600 0.063 0.000 1.083 277 S CA -0.964 57.289 58.200 0.089 0.000 1.025 277 S CB 1.949 65.209 63.200 0.099 0.000 1.056 277 S HN 0.265 nan 8.310 nan 0.000 0.494 281 Q N 0.895 120.702 119.800 0.012 0.000 2.315 281 Q HA 0.416 4.755 4.340 -0.002 0.000 0.273 281 Q C -1.214 174.793 176.000 0.011 0.000 1.053 281 Q CA -0.849 54.960 55.803 0.011 0.000 0.817 281 Q CB 2.709 31.454 28.738 0.011 0.000 1.326 281 Q HN 0.563 nan 8.270 nan 0.000 0.423 282 N N 1.954 120.660 118.700 0.011 0.000 2.407 282 N HA 0.439 5.177 4.740 -0.002 0.000 0.277 282 N C -0.956 174.561 175.510 0.011 0.000 0.995 282 N CA -0.350 52.706 53.050 0.011 0.000 0.903 282 N CB 1.658 40.151 38.487 0.010 0.000 1.218 282 N HN 0.262 nan 8.380 nan 0.000 0.487 283 K N 0.162 120.569 120.400 0.012 0.000 2.395 283 K HA 0.791 5.110 4.320 -0.002 0.000 0.247 283 K C -0.996 175.613 176.600 0.015 0.000 0.973 283 K CA -1.019 55.276 56.287 0.013 0.000 0.828 283 K CB 2.463 34.971 32.500 0.014 0.000 1.272 283 K HN 0.274 nan 8.250 nan 0.000 0.439 284 V N -1.913 118.011 119.914 0.016 0.000 2.737 284 V HA 0.845 4.964 4.120 -0.002 0.000 0.298 284 V C -0.685 175.422 176.094 0.022 0.000 1.163 284 V CA -0.717 61.594 62.300 0.019 0.000 0.925 284 V CB 1.346 33.181 31.823 0.019 0.000 1.037 284 V HN 0.864 nan 8.190 nan 0.000 0.433 285 G N 3.380 112.196 108.800 0.026 0.000 2.690 285 G HA2 0.746 4.705 3.960 -0.002 0.000 0.293 285 G HA3 0.746 4.705 3.960 -0.002 0.000 0.293 285 G C -1.790 173.134 174.900 0.041 0.000 1.399 285 G CA -0.971 44.147 45.100 0.031 0.000 0.890 285 G HN 0.853 nan 8.290 nan 0.000 0.485 286 L N 0.824 122.076 121.223 0.049 0.000 2.346 286 L HA 0.699 5.038 4.340 -0.002 0.000 0.276 286 L C 0.058 176.979 176.870 0.085 0.000 1.006 286 L CA -0.887 53.994 54.840 0.068 0.000 0.817 286 L CB 2.253 44.354 42.059 0.071 0.000 1.272 286 L HN 0.510 nan 8.230 nan 0.000 0.421 287 S N 2.739 118.501 115.700 0.103 0.000 2.552 287 S HA 0.585 5.054 4.470 -0.002 0.000 0.314 287 S C -1.140 173.563 174.600 0.172 0.000 1.099 287 S CA -0.442 57.828 58.200 0.115 0.000 1.070 287 S CB 0.688 63.931 63.200 0.072 0.000 0.998 287 S HN 0.369 nan 8.310 nan 0.000 0.474 288 F N 4.132 124.105 119.950 0.038 0.000 2.480 288 F HA 0.759 5.284 4.527 -0.002 0.000 0.329 288 F C -0.233 175.594 175.800 0.045 0.000 1.091 288 F CA -0.239 57.788 58.000 0.045 0.000 0.972 288 F CB 1.865 40.885 39.000 0.032 0.000 1.150 288 F HN 0.496 nan 8.300 nan 0.000 0.467 289 S N 7.305 122.622 115.700 -0.639 0.000 2.572 289 S HA 0.641 5.110 4.470 -0.002 0.000 0.274 289 S C -2.343 171.914 174.600 -0.572 0.000 1.150 289 S CA -0.728 57.242 58.200 -0.383 0.000 0.944 289 S CB 1.159 64.260 63.200 -0.165 0.000 1.071 289 S HN 0.807 nan 8.310 nan 0.000 0.479 290 L N 6.884 127.942 121.223 -0.275 0.000 2.482 290 L HA 0.529 4.868 4.340 -0.002 0.000 0.269 290 L C -1.989 174.877 176.870 -0.007 0.000 0.967 290 L CA -1.673 53.083 54.840 -0.139 0.000 0.851 290 L CB 1.805 43.872 42.059 0.012 0.000 1.242 290 L HN 0.548 nan 8.230 nan 0.000 0.404 291 P HA -0.014 nan 4.420 nan 0.000 0.212 291 P C 1.155 178.502 177.300 0.077 0.000 1.178 291 P CA 1.508 64.630 63.100 0.036 0.000 0.915 291 P CB 0.539 32.262 31.700 0.038 0.000 0.788 292 I N -6.656 113.976 120.570 0.105 0.000 4.724 292 I HA -0.370 3.799 4.170 -0.002 0.000 0.043 292 I C 0.285 176.530 176.117 0.213 0.000 0.628 292 I CA 1.732 63.112 61.300 0.134 0.000 0.705 292 I CB -1.022 37.051 38.000 0.123 0.000 0.661 292 I HN 0.045 nan 8.210 nan 0.000 0.155 293 Y N 1.889 122.217 120.300 0.047 0.000 2.299 293 Y HA 0.475 5.025 4.550 -0.001 0.000 0.318 293 Y C -0.895 175.028 175.900 0.038 0.000 1.205 293 Y CA -0.628 57.499 58.100 0.045 0.000 1.106 293 Y CB 1.171 39.651 38.460 0.033 0.000 1.246 293 Y HN 0.120 nan 8.280 nan 0.000 0.415 294 Q N 4.828 124.218 119.800 -0.683 0.000 2.470 294 Q HA 0.366 4.705 4.340 -0.002 0.000 0.389 294 Q C 0.913 176.563 176.000 -0.583 0.000 0.888 294 Q CA 0.062 55.580 55.803 -0.476 0.000 1.106 294 Q CB 1.313 29.921 28.738 -0.215 0.000 1.368 294 Q HN 1.129 nan 8.270 nan 0.000 0.403 295 G N 0.177 108.357 108.800 -1.033 0.000 2.166 295 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.260 295 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.260 295 G C 0.542 175.294 174.900 -0.246 0.000 0.986 295 G CA 0.284 45.136 45.100 -0.413 0.000 0.683 295 G HN 1.029 nan 8.290 nan 0.000 0.527 299 N N -0.188 118.492 118.700 -0.033 0.000 1.712 299 N HA -0.227 4.512 4.740 -0.002 0.000 0.212 299 N C 1.572 177.098 175.510 0.026 0.000 0.853 299 N CA 2.239 55.327 53.050 0.063 0.000 4.255 299 N CB -1.309 37.246 38.487 0.113 0.000 0.684 299 N HN 0.857 nan 8.380 nan 0.000 0.241 300 S N 0.380 116.089 115.700 0.016 0.000 2.371 300 S HA -0.001 4.468 4.470 -0.002 0.000 0.224 300 S C 1.640 176.250 174.600 0.017 0.000 1.029 300 S CA 1.891 60.107 58.200 0.026 0.000 0.978 300 S CB -0.097 63.116 63.200 0.021 0.000 0.833 300 S HN 0.481 nan 8.310 nan 0.000 0.466 301 Q N 0.148 119.940 119.800 -0.013 0.000 2.124 301 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 301 Q C 2.252 178.240 176.000 -0.020 0.000 0.977 301 Q CA 1.693 57.484 55.803 -0.020 0.000 0.850 301 Q CB -0.291 28.417 28.738 -0.051 0.000 0.901 301 Q HN 0.434 nan 8.270 nan 0.000 0.429 302 V N 1.218 121.113 119.914 -0.033 0.000 2.261 302 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 302 V C 2.070 178.142 176.094 -0.037 0.000 1.047 302 V CA 1.876 64.156 62.300 -0.034 0.000 1.015 302 V CB -0.430 31.382 31.823 -0.018 0.000 0.642 302 V HN 0.294 nan 8.190 nan 0.000 0.446 303 K N -0.409 119.973 120.400 -0.029 0.000 2.032 303 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 303 K C 2.313 178.894 176.600 -0.031 0.000 1.048 303 K CA 1.768 58.008 56.287 -0.078 0.000 0.927 303 K CB -0.245 32.249 32.500 -0.010 0.000 0.712 303 K HN 0.517 nan 8.250 nan 0.000 0.441 304 Q N -0.057 119.804 119.800 0.102 0.000 2.096 304 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 304 Q C 2.130 178.210 176.000 0.133 0.000 0.982 304 Q CA 1.597 57.511 55.803 0.184 0.000 0.850 304 Q CB -0.158 28.648 28.738 0.114 0.000 0.901 304 Q HN 0.360 nan 8.270 nan 0.000 0.422 305 A N 0.678 123.533 122.820 0.058 0.000 1.969 305 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 305 A C 1.897 179.518 177.584 0.062 0.000 1.169 305 A CA 1.252 53.321 52.037 0.053 0.000 0.635 305 A CB -0.292 18.718 19.000 0.016 0.000 0.810 305 A HN 0.347 nan 8.150 nan 0.000 0.445 306 Q N -1.633 118.158 119.800 -0.015 0.000 2.123 306 Q HA -0.138 4.201 4.340 -0.002 0.000 0.199 306 Q C 1.804 177.814 176.000 0.016 0.000 0.966 306 Q CA 1.595 57.370 55.803 -0.047 0.000 0.845 306 Q CB -0.314 28.313 28.738 -0.184 0.000 0.907 306 Q HN 0.864 nan 8.270 nan 0.000 0.439 307 Y N 0.975 121.329 120.300 0.089 0.000 2.181 307 Y HA -0.219 4.330 4.550 -0.002 0.000 0.288 307 Y C 2.405 178.349 175.900 0.073 0.000 1.146 307 Y CA 0.866 59.010 58.100 0.073 0.000 1.164 307 Y CB -0.121 38.365 38.460 0.044 0.000 0.982 307 Y HN 0.255 nan 8.280 nan 0.000 0.515 308 N N 0.257 119.096 118.700 0.231 0.000 2.166 308 N HA -0.238 4.501 4.740 -0.002 0.000 0.186 308 N C 1.824 177.422 175.510 0.147 0.000 1.019 308 N CA 1.227 54.368 53.050 0.153 0.000 0.856 308 N CB -0.326 38.233 38.487 0.120 0.000 0.993 308 N HN 0.348 nan 8.380 nan 0.000 0.426 309 F N 1.747 121.719 119.950 0.037 0.000 2.186 309 F HA -0.102 4.424 4.527 -0.002 0.000 0.299 309 F C 2.353 178.171 175.800 0.031 0.000 1.090 309 F CA 1.217 59.230 58.000 0.021 0.000 1.307 309 F CB -0.597 38.404 39.000 0.001 0.000 1.019 309 F HN -0.078 nan 8.300 nan 0.000 0.489 310 V N 0.300 120.249 119.914 0.058 0.000 2.427 310 V HA -0.029 4.090 4.120 -0.002 0.000 0.248 310 V C 2.343 178.386 176.094 -0.084 0.000 1.051 310 V CA 2.192 64.469 62.300 -0.038 0.000 1.048 310 V CB -1.463 30.422 31.823 0.103 0.000 0.666 310 V HN 0.368 nan 8.190 nan 0.000 0.456 311 G N -0.164 108.627 108.800 -0.015 0.000 2.469 311 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 311 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 311 G C 1.756 176.610 174.900 -0.076 0.000 1.150 311 G CA 1.250 46.337 45.100 -0.022 0.000 0.763 311 G HN 0.952 nan 8.290 nan 0.000 0.561 312 A N 0.359 123.099 122.820 -0.133 0.000 1.968 312 A HA 0.144 4.463 4.320 -0.002 0.000 0.217 312 A C 2.677 180.125 177.584 -0.227 0.000 1.169 312 A CA 1.988 53.930 52.037 -0.157 0.000 0.638 312 A CB -0.376 18.538 19.000 -0.143 0.000 0.812 312 A HN 0.296 nan 8.150 nan 0.000 0.446 313 S N -0.040 115.442 115.700 -0.364 0.000 2.383 313 S HA -0.111 4.358 4.470 -0.002 0.000 0.227 313 S C 1.864 176.372 174.600 -0.153 0.000 1.026 313 S CA 1.238 59.243 58.200 -0.326 0.000 0.981 313 S CB -0.224 62.717 63.200 -0.431 0.000 0.818 313 S HN 0.593 nan 8.310 nan 0.000 0.472 314 E N 1.608 121.741 120.200 -0.111 0.000 2.106 314 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 314 E C 2.141 178.717 176.600 -0.040 0.000 0.984 314 E CA 0.858 57.225 56.400 -0.054 0.000 0.806 314 E CB -0.399 29.281 29.700 -0.034 0.000 0.750 314 E HN 0.619 nan 8.360 nan 0.000 0.458 315 Q N 0.538 120.309 119.800 -0.049 0.000 2.124 315 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 315 Q C 2.381 178.367 176.000 -0.023 0.000 0.977 315 Q CA 0.756 56.541 55.803 -0.031 0.000 0.850 315 Q CB -0.115 28.604 28.738 -0.032 0.000 0.901 315 Q HN 0.246 nan 8.270 nan 0.000 0.429 316 L N 0.688 121.886 121.223 -0.041 0.000 2.027 316 L HA -0.219 4.120 4.340 -0.002 0.000 0.206 316 L C 2.362 179.242 176.870 0.018 0.000 1.074 316 L CA 1.555 56.382 54.840 -0.022 0.000 0.745 316 L CB -0.160 41.868 42.059 -0.051 0.000 0.898 316 L HN 0.236 nan 8.230 nan 0.000 0.433 317 E N 0.022 120.227 120.200 0.009 0.000 2.118 317 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 317 E C 2.096 178.734 176.600 0.063 0.000 0.992 317 E CA 1.865 58.295 56.400 0.051 0.000 0.804 317 E CB -0.143 29.572 29.700 0.024 0.000 0.741 317 E HN 0.375 nan 8.360 nan 0.000 0.458 318 S N -0.183 115.532 115.700 0.026 0.000 2.368 318 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 318 S C 1.973 176.585 174.600 0.020 0.000 1.030 318 S CA 1.120 59.329 58.200 0.015 0.000 0.999 318 S CB -0.494 62.708 63.200 0.003 0.000 0.844 318 S HN 0.527 nan 8.310 nan 0.000 0.459 319 A N 0.944 123.783 122.820 0.031 0.000 1.930 319 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 319 A C 1.863 179.483 177.584 0.060 0.000 1.175 319 A CA 2.024 54.082 52.037 0.034 0.000 0.627 319 A CB -0.946 18.073 19.000 0.032 0.000 0.815 319 A HN 0.625 nan 8.150 nan 0.000 0.443 320 H N 0.012 119.074 119.070 -0.013 0.000 2.293 320 H HA -0.058 4.497 4.556 -0.002 0.000 0.300 320 H C 2.176 177.498 175.328 -0.011 0.000 1.082 320 H CA 2.144 58.184 56.048 -0.012 0.000 1.308 320 H CB -0.213 29.541 29.762 -0.014 0.000 1.375 320 H HN 0.414 nan 8.280 nan 0.000 0.495 321 R N -0.495 119.920 120.500 -0.141 0.000 2.105 321 R HA -0.133 4.206 4.340 -0.002 0.000 0.239 321 R C 2.692 178.909 176.300 -0.138 0.000 1.135 321 R CA 1.336 57.327 56.100 -0.181 0.000 0.967 321 R CB -0.402 29.858 30.300 -0.067 0.000 0.861 321 R HN 0.299 nan 8.270 nan 0.000 0.442 322 S N 0.387 116.039 115.700 -0.079 0.000 2.402 322 S HA -0.092 4.377 4.470 -0.002 0.000 0.229 322 S C 2.035 176.599 174.600 -0.060 0.000 1.021 322 S CA 1.244 59.413 58.200 -0.052 0.000 0.974 322 S CB -0.109 63.077 63.200 -0.022 0.000 0.800 322 S HN 0.330 nan 8.310 nan 0.000 0.484 323 V N 0.329 120.197 119.914 -0.077 0.000 2.591 323 V HA 0.043 4.162 4.120 -0.002 0.000 0.249 323 V C 2.062 178.098 176.094 -0.096 0.000 1.053 323 V CA 1.670 63.935 62.300 -0.059 0.000 1.068 323 V CB -0.716 31.099 31.823 -0.014 0.000 0.689 323 V HN 0.347 nan 8.190 nan 0.000 0.462 324 V N 0.811 120.611 119.914 -0.190 0.000 2.332 324 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 324 V C 2.855 178.889 176.094 -0.099 0.000 1.055 324 V CA 2.608 64.799 62.300 -0.182 0.000 1.038 324 V CB -0.865 30.780 31.823 -0.297 0.000 0.651 324 V HN 0.691 nan 8.190 nan 0.000 0.450 325 Q N 0.116 119.866 119.800 -0.085 0.000 2.046 325 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 325 Q C 2.249 178.237 176.000 -0.020 0.000 0.975 325 Q CA 2.598 58.375 55.803 -0.044 0.000 0.836 325 Q CB -0.575 28.140 28.738 -0.037 0.000 0.896 325 Q HN 0.638 nan 8.270 nan 0.000 0.428 326 T N 1.299 115.840 114.554 -0.021 0.000 2.746 326 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 326 T C 1.875 176.579 174.700 0.007 0.000 1.039 326 T CA 1.776 63.873 62.100 -0.005 0.000 1.142 326 T CB -0.497 68.367 68.868 -0.007 0.000 0.866 326 T HN 0.344 nan 8.240 nan 0.000 0.444 327 V N 1.156 121.067 119.914 -0.005 0.000 2.379 327 V HA -0.045 4.074 4.120 -0.002 0.000 0.245 327 V C 2.306 178.425 176.094 0.041 0.000 1.044 327 V CA 1.405 63.711 62.300 0.010 0.000 1.036 327 V CB -0.502 31.313 31.823 -0.014 0.000 0.664 327 V HN 0.310 nan 8.190 nan 0.000 0.453 328 R N 1.199 121.708 120.500 0.015 0.000 2.090 328 R HA -0.056 4.282 4.340 -0.002 0.000 0.228 328 R C 2.731 179.105 176.300 0.123 0.000 1.110 328 R CA 1.611 57.741 56.100 0.049 0.000 0.973 328 R CB -0.476 29.823 30.300 -0.002 0.000 0.869 328 R HN 0.789 nan 8.270 nan 0.000 0.440 329 S N -0.158 115.586 115.700 0.073 0.000 2.387 329 S HA -0.039 4.430 4.470 -0.002 0.000 0.226 329 S C 1.973 176.618 174.600 0.075 0.000 1.026 329 S CA 1.208 59.449 58.200 0.067 0.000 0.972 329 S CB 0.017 63.239 63.200 0.036 0.000 0.814 329 S HN 0.090 nan 8.310 nan 0.000 0.477 330 S N 1.311 117.057 115.700 0.076 0.000 2.383 330 S HA 0.050 4.519 4.470 -0.002 0.000 0.227 330 S C 1.331 175.991 174.600 0.101 0.000 1.026 330 S CA 1.188 59.427 58.200 0.065 0.000 0.981 330 S CB -0.656 62.572 63.200 0.046 0.000 0.818 330 S HN 0.628 nan 8.310 nan 0.000 0.472 331 F N 2.973 122.917 119.950 -0.010 0.000 2.075 331 F HA -0.157 4.369 4.527 -0.002 0.000 0.297 331 F C 1.805 177.610 175.800 0.007 0.000 1.113 331 F CA 1.649 59.646 58.000 -0.004 0.000 1.218 331 F CB -0.891 38.106 39.000 -0.005 0.000 0.984 331 F HN 0.177 nan 8.300 nan 0.000 0.472 332 N N 0.212 118.969 118.700 0.096 0.000 2.060 332 N HA -0.273 4.466 4.740 -0.002 0.000 0.195 332 N C 1.391 176.866 175.510 -0.058 0.000 1.028 332 N CA 1.539 54.584 53.050 -0.008 0.000 0.861 332 N CB -0.329 38.206 38.487 0.081 0.000 1.029 332 N HN 0.313 nan 8.380 nan 0.000 0.428 333 N N 0.939 119.632 118.700 -0.013 0.000 2.120 333 N HA -0.067 4.672 4.740 -0.002 0.000 0.188 333 N C 1.748 177.249 175.510 -0.014 0.000 1.024 333 N CA 0.756 53.804 53.050 -0.004 0.000 0.852 333 N CB -0.286 38.209 38.487 0.013 0.000 1.003 333 N HN 0.304 nan 8.380 nan 0.000 0.424 334 I N 1.359 121.900 120.570 -0.047 0.000 2.142 334 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 334 I C 1.781 177.887 176.117 -0.018 0.000 1.078 334 I CA 0.930 62.218 61.300 -0.020 0.000 1.343 334 I CB -0.265 37.689 38.000 -0.077 0.000 1.046 334 I HN 0.103 nan 8.210 nan 0.000 0.405 335 N N 1.064 119.658 118.700 -0.176 0.000 2.104 335 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 335 N C 1.854 177.314 175.510 -0.083 0.000 1.024 335 N CA 1.740 54.683 53.050 -0.177 0.000 0.853 335 N CB -0.388 37.908 38.487 -0.318 0.000 1.008 335 N HN 0.397 nan 8.380 nan 0.000 0.424 336 A N 0.434 123.220 122.820 -0.058 0.000 1.930 336 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 336 A C 2.533 180.125 177.584 0.013 0.000 1.175 336 A CA 1.399 53.423 52.037 -0.021 0.000 0.627 336 A CB -0.584 18.412 19.000 -0.006 0.000 0.815 336 A HN 0.228 nan 8.150 nan 0.000 0.443 337 S N -0.157 115.573 115.700 0.050 0.000 2.368 337 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 337 S C 1.791 176.428 174.600 0.061 0.000 1.030 337 S CA 1.434 59.693 58.200 0.098 0.000 0.999 337 S CB -0.464 62.857 63.200 0.202 0.000 0.844 337 S HN 0.550 nan 8.310 nan 0.000 0.459 338 I N 1.098 121.687 120.570 0.032 0.000 2.226 338 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 338 I C 2.364 178.452 176.117 -0.048 0.000 1.100 338 I CA 0.928 62.195 61.300 -0.055 0.000 1.374 338 I CB -0.398 37.561 38.000 -0.068 0.000 1.057 338 I HN 0.218 nan 8.210 nan 0.000 0.413 339 S N 0.281 115.957 115.700 -0.041 0.000 2.382 339 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 339 S C 2.208 176.773 174.600 -0.060 0.000 1.027 339 S CA 1.549 59.716 58.200 -0.054 0.000 0.991 339 S CB -0.143 63.023 63.200 -0.055 0.000 0.823 339 S HN 0.385 nan 8.310 nan 0.000 0.469 340 S N 1.711 117.397 115.700 -0.023 0.000 2.356 340 S HA -0.011 4.458 4.470 -0.002 0.000 0.223 340 S C 1.816 176.457 174.600 0.069 0.000 1.032 340 S CA 1.031 59.236 58.200 0.009 0.000 1.005 340 S CB -0.438 62.853 63.200 0.153 0.000 0.867 340 S HN 0.388 nan 8.310 nan 0.000 0.449 341 I N 2.295 122.901 120.570 0.062 0.000 2.151 341 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 341 I C 2.101 178.230 176.117 0.019 0.000 1.080 341 I CA 1.427 62.757 61.300 0.050 0.000 1.339 341 I CB -0.566 37.442 38.000 0.014 0.000 1.039 341 I HN 0.360 nan 8.210 nan 0.000 0.409 342 N N 0.383 119.068 118.700 -0.025 0.000 2.120 342 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 342 N C 1.930 177.399 175.510 -0.069 0.000 1.024 342 N CA 1.098 54.123 53.050 -0.042 0.000 0.852 342 N CB -0.205 38.250 38.487 -0.055 0.000 1.003 342 N HN 0.356 nan 8.380 nan 0.000 0.424 343 A N 0.504 123.245 122.820 -0.132 0.000 1.898 343 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 343 A C 1.650 179.081 177.584 -0.255 0.000 1.181 343 A CA 1.075 52.973 52.037 -0.232 0.000 0.620 343 A CB -0.817 17.964 19.000 -0.365 0.000 0.819 343 A HN 0.364 nan 8.150 nan 0.000 0.442 344 Y N -0.004 120.266 120.300 -0.050 0.000 2.395 344 Y HA -0.082 4.467 4.550 -0.002 0.000 0.293 344 Y C 2.409 178.267 175.900 -0.069 0.000 1.123 344 Y CA 1.252 59.314 58.100 -0.063 0.000 1.227 344 Y CB 0.004 38.422 38.460 -0.070 0.000 1.012 344 Y HN 0.228 nan 8.280 nan 0.000 0.552 345 K N -0.033 120.407 120.400 0.066 0.000 2.026 345 K HA -0.278 4.041 4.320 -0.002 0.000 0.208 345 K C 2.102 178.700 176.600 -0.002 0.000 1.048 345 K CA 1.769 58.067 56.287 0.018 0.000 0.929 345 K CB -0.188 32.315 32.500 0.004 0.000 0.713 345 K HN 0.163 nan 8.250 nan 0.000 0.439 346 Q N 1.042 120.830 119.800 -0.019 0.000 2.084 346 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 346 Q C 1.803 177.787 176.000 -0.026 0.000 0.978 346 Q CA 1.964 57.749 55.803 -0.030 0.000 0.844 346 Q CB -0.319 28.391 28.738 -0.048 0.000 0.898 346 Q HN 0.286 nan 8.270 nan 0.000 0.426 347 A N -0.519 122.289 122.820 -0.019 0.000 2.019 347 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 347 A C 2.223 179.811 177.584 0.006 0.000 1.164 347 A CA 1.499 53.539 52.037 0.005 0.000 0.644 347 A CB -0.593 18.439 19.000 0.053 0.000 0.805 347 A HN 0.277 nan 8.150 nan 0.000 0.449 348 V N -0.707 119.207 119.914 0.000 0.000 2.453 348 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 348 V C 2.536 178.601 176.094 -0.049 0.000 1.048 348 V CA 1.739 64.009 62.300 -0.050 0.000 1.049 348 V CB -0.575 31.207 31.823 -0.068 0.000 0.672 348 V HN 0.367 nan 8.190 nan 0.000 0.457 349 V N 1.083 120.978 119.914 -0.032 0.000 2.295 349 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 349 V C 2.746 178.825 176.094 -0.026 0.000 1.049 349 V CA 2.454 64.738 62.300 -0.028 0.000 1.024 349 V CB -0.734 31.076 31.823 -0.021 0.000 0.648 349 V HN 0.771 nan 8.190 nan 0.000 0.447 350 S N 0.733 116.418 115.700 -0.024 0.000 2.402 350 S HA -0.071 4.398 4.470 -0.002 0.000 0.229 350 S C 2.051 176.638 174.600 -0.021 0.000 1.021 350 S CA 1.195 59.383 58.200 -0.020 0.000 0.974 350 S CB -0.390 62.798 63.200 -0.020 0.000 0.800 350 S HN 0.547 nan 8.310 nan 0.000 0.484 351 A N 1.435 124.238 122.820 -0.028 0.000 1.930 351 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 351 A C 2.304 179.862 177.584 -0.042 0.000 1.175 351 A CA 1.683 53.699 52.037 -0.035 0.000 0.627 351 A CB -0.891 18.079 19.000 -0.049 0.000 0.815 351 A HN 0.583 nan 8.150 nan 0.000 0.443 352 Q N 0.376 120.145 119.800 -0.050 0.000 2.083 352 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 352 Q C 2.178 178.166 176.000 -0.021 0.000 0.969 352 Q CA 2.329 58.104 55.803 -0.046 0.000 0.838 352 Q CB -0.503 28.204 28.738 -0.051 0.000 0.900 352 Q HN 0.588 nan 8.270 nan 0.000 0.436 353 S N -1.160 114.529 115.700 -0.017 0.000 2.428 353 S HA -0.084 4.385 4.470 -0.002 0.000 0.230 353 S C 2.008 176.606 174.600 -0.003 0.000 1.014 353 S CA 1.323 59.519 58.200 -0.008 0.000 0.957 353 S CB -0.496 62.700 63.200 -0.008 0.000 0.784 353 S HN 0.441 nan 8.310 nan 0.000 0.499 354 S N 0.500 116.196 115.700 -0.006 0.000 2.387 354 S HA 0.023 4.492 4.470 -0.002 0.000 0.226 354 S C 1.757 176.360 174.600 0.005 0.000 1.026 354 S CA 0.989 59.188 58.200 -0.001 0.000 0.972 354 S CB -0.617 62.581 63.200 -0.004 0.000 0.814 354 S HN 0.539 nan 8.310 nan 0.000 0.477 355 L N 2.350 123.574 121.223 0.002 0.000 2.017 355 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 355 L C 1.666 178.550 176.870 0.022 0.000 1.073 355 L CA 2.251 57.098 54.840 0.012 0.000 0.745 355 L CB -1.053 41.012 42.059 0.010 0.000 0.894 355 L HN 0.186 nan 8.230 nan 0.000 0.432 356 D N 0.597 121.008 120.400 0.018 0.000 2.144 356 D HA -0.061 4.578 4.640 -0.002 0.000 0.199 356 D C 1.327 177.645 176.300 0.030 0.000 0.984 356 D CA 1.134 55.149 54.000 0.026 0.000 0.834 356 D CB -0.425 40.386 40.800 0.018 0.000 0.955 356 D HN 0.526 nan 8.370 nan 0.000 0.465 360 A N 1.640 124.504 122.820 0.074 0.000 1.898 360 A HA 0.011 4.330 4.320 -0.002 0.000 0.216 360 A C 2.226 179.844 177.584 0.056 0.000 1.181 360 A CA 2.156 54.223 52.037 0.049 0.000 0.620 360 A CB -1.044 17.975 19.000 0.032 0.000 0.819 360 A HN 0.270 nan 8.150 nan 0.000 0.442 361 G N -1.979 106.865 108.800 0.073 0.000 2.422 361 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 361 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 361 G C 1.542 176.516 174.900 0.124 0.000 1.140 361 G CA 1.103 46.249 45.100 0.077 0.000 0.775 361 G HN 0.658 nan 8.290 nan 0.000 0.545 362 Y N 2.150 122.454 120.300 0.006 0.000 2.200 362 Y HA -0.187 4.362 4.550 -0.002 0.000 0.290 362 Y C 3.064 178.968 175.900 0.006 0.000 1.137 362 Y CA 1.597 59.701 58.100 0.007 0.000 1.163 362 Y CB 0.108 38.573 38.460 0.008 0.000 0.988 362 Y HN 0.333 nan 8.280 nan 0.000 0.518 363 S N -0.294 115.345 115.700 -0.101 0.000 2.453 363 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 363 S C 1.414 175.945 174.600 -0.115 0.000 1.005 363 S CA 0.921 59.001 58.200 -0.199 0.000 0.949 363 S CB -0.642 62.495 63.200 -0.106 0.000 0.774 363 S HN 0.425 nan 8.310 nan 0.000 0.510 364 V N -2.815 117.071 119.914 -0.046 0.000 3.483 364 V HA 0.708 4.827 4.120 -0.002 0.000 0.301 364 V C 1.302 177.391 176.094 -0.009 0.000 1.389 364 V CA 0.061 62.345 62.300 -0.026 0.000 1.101 364 V CB -0.759 31.059 31.823 -0.009 0.000 0.971 364 V HN 0.750 nan 8.190 nan 0.000 0.434 365 G N 1.399 110.202 108.800 0.006 0.000 2.132 365 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.234 365 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.234 365 G C 0.642 175.571 174.900 0.049 0.000 0.989 365 G CA 0.919 46.038 45.100 0.032 0.000 0.676 365 G HN 1.199 nan 8.290 nan 0.000 0.522 366 T N -3.200 111.387 114.554 0.054 0.000 3.069 366 T HA 0.570 4.919 4.350 -0.002 0.000 0.252 366 T C 0.895 175.629 174.700 0.057 0.000 1.053 366 T CA 0.191 62.319 62.100 0.046 0.000 0.964 366 T CB 0.789 69.677 68.868 0.033 0.000 1.005 366 T HN 0.353 nan 8.240 nan 0.000 0.532 367 R N 1.296 121.851 120.500 0.091 0.000 2.799 367 R HA 0.615 4.954 4.340 -0.002 0.000 0.270 367 R C -0.357 176.025 176.300 0.137 0.000 1.010 367 R CA -0.362 55.790 56.100 0.086 0.000 0.916 367 R CB 1.547 31.893 30.300 0.077 0.000 1.228 367 R HN 0.433 nan 8.270 nan 0.000 0.469 368 T N -2.697 111.882 114.554 0.042 0.000 2.919 368 T HA 0.308 4.657 4.350 -0.002 0.000 0.282 368 T C 1.191 175.682 174.700 -0.350 0.000 1.020 368 T CA -0.679 61.417 62.100 -0.007 0.000 0.994 368 T CB 0.884 69.743 68.868 -0.015 0.000 1.180 368 T HN 0.368 nan 8.240 nan 0.000 0.566 369 I N 0.838 121.056 120.570 -0.585 0.000 2.394 369 I HA -0.046 4.123 4.170 -0.002 0.000 0.251 369 I C 2.190 178.103 176.117 -0.340 0.000 1.136 369 I CA 1.136 61.962 61.300 -0.790 0.000 1.425 369 I CB -0.634 37.045 38.000 -0.535 0.000 1.079 369 I HN 0.603 nan 8.210 nan 0.000 0.425 370 V N 0.859 120.655 119.914 -0.197 0.000 2.392 370 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 370 V C 2.210 178.250 176.094 -0.090 0.000 1.059 370 V CA 2.154 64.389 62.300 -0.108 0.000 1.051 370 V CB -0.985 30.800 31.823 -0.064 0.000 0.658 370 V HN 0.419 nan 8.190 nan 0.000 0.455 371 D N 0.056 120.399 120.400 -0.096 0.000 2.117 371 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 371 D C 2.218 178.481 176.300 -0.062 0.000 0.987 371 D CA 1.326 55.291 54.000 -0.059 0.000 0.829 371 D CB -0.152 40.626 40.800 -0.038 0.000 0.961 371 D HN 0.357 nan 8.370 nan 0.000 0.460 372 V N 1.341 121.187 119.914 -0.115 0.000 2.295 372 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 372 V C 2.656 178.721 176.094 -0.049 0.000 1.049 372 V CA 1.217 63.465 62.300 -0.086 0.000 1.024 372 V CB -0.468 31.261 31.823 -0.157 0.000 0.648 372 V HN 0.159 nan 8.190 nan 0.000 0.447 373 L N -0.320 120.863 121.223 -0.066 0.000 2.093 373 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 373 L C 2.345 179.217 176.870 0.004 0.000 1.085 373 L CA 1.374 56.202 54.840 -0.020 0.000 0.755 373 L CB -0.792 41.248 42.059 -0.031 0.000 0.904 373 L HN 0.306 nan 8.230 nan 0.000 0.435 374 D N 0.548 120.943 120.400 -0.010 0.000 2.144 374 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 374 D C 2.229 178.537 176.300 0.015 0.000 0.984 374 D CA 1.583 55.584 54.000 0.003 0.000 0.834 374 D CB -0.043 40.753 40.800 -0.005 0.000 0.955 374 D HN 0.334 nan 8.370 nan 0.000 0.465 375 A N 0.207 123.033 122.820 0.010 0.000 2.014 375 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 375 A C 2.288 179.893 177.584 0.035 0.000 1.163 375 A CA 1.446 53.491 52.037 0.014 0.000 0.652 375 A CB -0.560 18.444 19.000 0.007 0.000 0.808 375 A HN 0.170 nan 8.150 nan 0.000 0.449 376 T N -0.181 114.411 114.554 0.063 0.000 2.821 376 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 376 T C 1.990 176.806 174.700 0.194 0.000 1.046 376 T CA 1.927 64.113 62.100 0.144 0.000 1.139 376 T CB -0.393 68.565 68.868 0.150 0.000 0.871 376 T HN 0.535 nan 8.240 nan 0.000 0.454 377 T N 1.832 116.456 114.554 0.116 0.000 2.777 377 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 377 T C 2.312 177.059 174.700 0.080 0.000 1.040 377 T CA 1.513 63.678 62.100 0.108 0.000 1.141 377 T CB -0.677 68.225 68.868 0.056 0.000 0.868 377 T HN 0.384 nan 8.240 nan 0.000 0.444 378 T N 2.773 117.352 114.554 0.042 0.000 2.665 378 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 378 T C 1.903 176.590 174.700 -0.022 0.000 1.035 378 T CA 1.183 63.290 62.100 0.013 0.000 1.151 378 T CB -0.583 68.289 68.868 0.006 0.000 0.862 378 T HN 0.141 nan 8.240 nan 0.000 0.438 379 L N 0.172 121.363 121.223 -0.053 0.000 1.989 379 L HA -0.111 4.228 4.340 -0.002 0.000 0.211 379 L C 2.125 178.805 176.870 -0.317 0.000 1.071 379 L CA 1.829 56.559 54.840 -0.184 0.000 0.749 379 L CB -0.938 40.976 42.059 -0.241 0.000 0.890 379 L HN 0.277 nan 8.230 nan 0.000 0.431 380 Y N 0.136 120.396 120.300 -0.066 0.000 2.314 380 Y HA -0.133 4.415 4.550 -0.002 0.000 0.293 380 Y C 2.454 178.254 175.900 -0.167 0.000 1.129 380 Y CA 1.720 59.752 58.100 -0.114 0.000 1.201 380 Y CB -0.696 37.742 38.460 -0.036 0.000 0.999 380 Y HN 0.412 nan 8.280 nan 0.000 0.541 381 N N -0.246 118.451 118.700 -0.004 0.000 2.104 381 N HA -0.223 4.516 4.740 -0.002 0.000 0.190 381 N C 2.015 177.427 175.510 -0.164 0.000 1.024 381 N CA 0.915 53.927 53.050 -0.064 0.000 0.853 381 N CB -0.275 38.199 38.487 -0.022 0.000 1.008 381 N HN 0.339 nan 8.380 nan 0.000 0.424 382 A N 1.740 124.471 122.820 -0.148 0.000 1.930 382 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 382 A C 2.046 179.458 177.584 -0.287 0.000 1.175 382 A CA 1.247 53.188 52.037 -0.160 0.000 0.627 382 A CB -0.242 18.744 19.000 -0.023 0.000 0.815 382 A HN 0.193 nan 8.150 nan 0.000 0.443 383 K N -0.459 119.720 120.400 -0.368 0.000 2.057 383 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 383 K C 2.353 178.566 176.600 -0.644 0.000 1.049 383 K CA 1.581 57.542 56.287 -0.543 0.000 0.931 383 K CB -0.224 31.798 32.500 -0.798 0.000 0.714 383 K HN 0.578 nan 8.250 nan 0.000 0.440 384 Q N 0.608 120.069 119.800 -0.564 0.000 2.061 384 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 384 Q C 2.043 177.894 176.000 -0.248 0.000 0.984 384 Q CA 1.250 56.882 55.803 -0.286 0.000 0.846 384 Q CB -0.004 28.662 28.738 -0.120 0.000 0.902 384 Q HN 0.302 nan 8.270 nan 0.000 0.421 385 E N 0.678 120.628 120.200 -0.416 0.000 2.077 385 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 385 E C 2.106 178.369 176.600 -0.561 0.000 0.989 385 E CA 0.711 56.717 56.400 -0.656 0.000 0.800 385 E CB -0.282 28.570 29.700 -1.413 0.000 0.746 385 E HN 0.213 nan 8.360 nan 0.000 0.452 386 L N 1.167 122.127 121.223 -0.438 0.000 2.012 386 L HA -0.114 4.224 4.340 -0.002 0.000 0.210 386 L C 2.259 179.038 176.870 -0.152 0.000 1.073 386 L CA 2.295 57.034 54.840 -0.169 0.000 0.748 386 L CB -0.844 41.157 42.059 -0.098 0.000 0.891 386 L HN 0.036 nan 8.230 nan 0.000 0.431 387 A N -0.569 122.185 122.820 -0.109 0.000 1.933 387 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 387 A C 2.307 179.899 177.584 0.012 0.000 1.175 387 A CA 1.873 53.892 52.037 -0.029 0.000 0.628 387 A CB -1.096 18.057 19.000 0.255 0.000 0.814 387 A HN 0.726 nan 8.150 nan 0.000 0.444 388 N N 0.149 118.888 118.700 0.065 0.000 2.166 388 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 388 N C 1.909 177.458 175.510 0.066 0.000 1.019 388 N CA 1.235 54.366 53.050 0.135 0.000 0.856 388 N CB -0.182 38.333 38.487 0.046 0.000 0.993 388 N HN 0.395 nan 8.380 nan 0.000 0.426 389 A N 1.573 124.381 122.820 -0.019 0.000 1.969 389 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 389 A C 2.225 179.797 177.584 -0.020 0.000 1.169 389 A CA 0.793 52.842 52.037 0.020 0.000 0.635 389 A CB -0.361 18.680 19.000 0.068 0.000 0.810 389 A HN 0.340 nan 8.150 nan 0.000 0.445 390 R N -1.653 118.722 120.500 -0.208 0.000 2.081 390 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 390 R C 1.979 178.127 176.300 -0.254 0.000 1.131 390 R CA 1.797 57.677 56.100 -0.367 0.000 0.960 390 R CB -0.550 29.184 30.300 -0.943 0.000 0.856 390 R HN 0.717 nan 8.270 nan 0.000 0.436 391 Y N 0.892 121.152 120.300 -0.067 0.000 2.242 391 Y HA -0.143 4.405 4.550 -0.002 0.000 0.291 391 Y C 2.071 177.934 175.900 -0.062 0.000 1.137 391 Y CA 1.170 59.213 58.100 -0.095 0.000 1.181 391 Y CB -0.323 38.129 38.460 -0.014 0.000 0.989 391 Y HN 0.200 nan 8.280 nan 0.000 0.527 392 N N -0.827 117.953 118.700 0.133 0.000 2.120 392 N HA -0.254 4.485 4.740 -0.002 0.000 0.188 392 N C 1.686 177.245 175.510 0.081 0.000 1.024 392 N CA 1.144 54.252 53.050 0.096 0.000 0.852 392 N CB -0.388 38.155 38.487 0.094 0.000 1.003 392 N HN 0.301 nan 8.380 nan 0.000 0.424 393 Y N 2.101 122.393 120.300 -0.013 0.000 2.128 393 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 393 Y C 1.960 177.838 175.900 -0.036 0.000 1.154 393 Y CA 1.409 59.506 58.100 -0.004 0.000 1.149 393 Y CB -0.444 38.053 38.460 0.061 0.000 0.976 393 Y HN -0.001 nan 8.280 nan 0.000 0.505 394 L N -0.519 120.618 121.223 -0.143 0.000 2.056 394 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 394 L C 2.375 179.084 176.870 -0.269 0.000 1.078 394 L CA 0.818 55.464 54.840 -0.323 0.000 0.749 394 L CB -0.603 41.174 42.059 -0.469 0.000 0.901 394 L HN 0.262 nan 8.230 nan 0.000 0.433 395 I N 0.067 120.541 120.570 -0.160 0.000 2.286 395 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 395 I C 2.213 178.290 176.117 -0.067 0.000 1.115 395 I CA 1.432 62.701 61.300 -0.053 0.000 1.392 395 I CB -1.276 36.738 38.000 0.023 0.000 1.065 395 I HN 0.405 nan 8.210 nan 0.000 0.418 396 N N 0.622 119.262 118.700 -0.100 0.000 2.244 396 N HA -0.160 4.579 4.740 -0.002 0.000 0.183 396 N C 1.779 177.205 175.510 -0.140 0.000 1.016 396 N CA 0.865 53.858 53.050 -0.096 0.000 0.866 396 N CB -0.037 38.408 38.487 -0.070 0.000 0.980 396 N HN 0.450 nan 8.380 nan 0.000 0.430 397 Q N 0.708 120.357 119.800 -0.250 0.000 2.061 397 Q HA -0.089 4.250 4.340 -0.002 0.000 0.204 397 Q C 2.131 178.058 176.000 -0.123 0.000 0.984 397 Q CA 0.820 56.483 55.803 -0.233 0.000 0.846 397 Q CB -0.429 28.111 28.738 -0.329 0.000 0.902 397 Q HN 0.249 nan 8.270 nan 0.000 0.421 398 L N 1.339 122.503 121.223 -0.099 0.000 1.989 398 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 398 L C 1.865 178.715 176.870 -0.034 0.000 1.071 398 L CA 1.753 56.565 54.840 -0.047 0.000 0.749 398 L CB -1.293 40.761 42.059 -0.010 0.000 0.890 398 L HN 0.314 nan 8.230 nan 0.000 0.431 399 N N -0.787 117.896 118.700 -0.029 0.000 2.149 399 N HA -0.218 4.521 4.740 -0.002 0.000 0.188 399 N C 2.006 177.508 175.510 -0.013 0.000 1.019 399 N CA 1.068 54.110 53.050 -0.014 0.000 0.857 399 N CB -0.112 38.371 38.487 -0.007 0.000 0.997 399 N HN 0.294 nan 8.380 nan 0.000 0.426 400 I N 0.987 121.544 120.570 -0.021 0.000 2.252 400 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 400 I C 2.163 178.274 176.117 -0.010 0.000 1.102 400 I CA 1.042 62.340 61.300 -0.004 0.000 1.385 400 I CB 0.139 38.142 38.000 0.006 0.000 1.064 400 I HN -0.022 nan 8.210 nan 0.000 0.414 401 K N 0.263 120.649 120.400 -0.024 0.000 2.097 401 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 401 K C 2.290 178.878 176.600 -0.019 0.000 1.049 401 K CA 1.492 57.764 56.287 -0.024 0.000 0.933 401 K CB -0.662 31.817 32.500 -0.036 0.000 0.717 401 K HN 0.243 nan 8.250 nan 0.000 0.442 402 S N -0.012 115.677 115.700 -0.019 0.000 2.402 402 S HA -0.068 4.401 4.470 -0.002 0.000 0.229 402 S C 1.828 176.424 174.600 -0.007 0.000 1.021 402 S CA 1.232 59.424 58.200 -0.014 0.000 0.974 402 S CB -0.112 63.081 63.200 -0.012 0.000 0.800 402 S HN 0.327 nan 8.310 nan 0.000 0.484 403 A N 0.785 123.602 122.820 -0.004 0.000 2.067 403 A HA 0.278 4.596 4.320 -0.002 0.000 0.217 403 A C 2.022 179.606 177.584 0.001 0.000 1.156 403 A CA 0.581 52.617 52.037 -0.000 0.000 0.683 403 A CB -0.416 18.585 19.000 0.001 0.000 0.808 403 A HN 0.576 nan 8.150 nan 0.000 0.455 404 L N -1.729 119.493 121.223 -0.001 0.000 2.341 404 L HA 0.115 4.454 4.340 -0.002 0.000 0.214 404 L C 1.857 178.728 176.870 0.002 0.000 1.115 404 L CA 0.845 55.685 54.840 0.001 0.000 0.820 404 L CB -0.212 41.846 42.059 -0.002 0.000 0.944 404 L HN 0.581 nan 8.230 nan 0.000 0.452 405 G N -0.024 108.775 108.800 -0.001 0.000 2.176 405 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.232 405 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.232 405 G C 0.723 175.620 174.900 -0.005 0.000 0.986 405 G CA 0.502 45.602 45.100 0.000 0.000 0.643 405 G HN 0.350 nan 8.290 nan 0.000 0.522 406 T N -1.411 113.137 114.554 -0.010 0.000 3.182 406 T HA 0.582 4.931 4.350 -0.002 0.000 0.277 406 T C 0.909 175.594 174.700 -0.024 0.000 1.013 406 T CA -0.180 61.912 62.100 -0.013 0.000 0.900 406 T CB 0.455 69.317 68.868 -0.010 0.000 1.098 406 T HN 0.500 nan 8.240 nan 0.000 0.543 407 L N 3.571 124.775 121.223 -0.031 0.000 2.540 407 L HA 0.280 4.619 4.340 -0.002 0.000 0.276 407 L C -0.070 176.765 176.870 -0.059 0.000 1.212 407 L CA 0.281 55.092 54.840 -0.048 0.000 0.893 407 L CB 0.125 42.152 42.059 -0.052 0.000 1.138 407 L HN 0.664 nan 8.230 nan 0.000 0.491 408 N N 1.007 119.662 118.700 -0.075 0.000 3.344 408 N HA 0.162 4.901 4.740 -0.002 0.000 0.296 408 N C -0.206 175.229 175.510 -0.124 0.000 1.571 408 N CA -0.805 52.198 53.050 -0.079 0.000 0.844 408 N CB 0.489 38.950 38.487 -0.042 0.000 1.718 408 N HN 0.387 nan 8.380 nan 0.000 0.589 409 E N -0.944 119.195 120.200 -0.102 0.000 2.274 409 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 409 E C 0.689 177.238 176.600 -0.085 0.000 0.996 409 E CA 0.764 57.091 56.400 -0.122 0.000 0.840 409 E CB -0.058 29.633 29.700 -0.015 0.000 0.772 409 E HN 0.423 nan 8.360 nan 0.000 0.491 410 Q N 0.772 120.538 119.800 -0.056 0.000 2.172 410 Q HA -0.106 4.232 4.340 -0.002 0.000 0.200 410 Q C 1.506 177.474 176.000 -0.052 0.000 0.964 410 Q CA 0.921 56.699 55.803 -0.041 0.000 0.855 410 Q CB -0.094 28.629 28.738 -0.025 0.000 0.918 410 Q HN 0.326 nan 8.270 nan 0.000 0.444 411 D N 0.556 120.916 120.400 -0.066 0.000 2.144 411 D HA -0.130 4.509 4.640 -0.002 0.000 0.199 411 D C 2.005 178.258 176.300 -0.078 0.000 0.984 411 D CA 0.547 54.507 54.000 -0.065 0.000 0.834 411 D CB -0.046 40.712 40.800 -0.070 0.000 0.955 411 D HN 0.147 nan 8.370 nan 0.000 0.465 412 L N 0.881 122.028 121.223 -0.128 0.000 2.093 412 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 412 L C 2.142 178.949 176.870 -0.104 0.000 1.085 412 L CA 0.832 55.577 54.840 -0.159 0.000 0.755 412 L CB -0.111 41.767 42.059 -0.301 0.000 0.904 412 L HN 0.047 nan 8.230 nan 0.000 0.435 413 L N -0.689 120.487 121.223 -0.078 0.000 2.109 413 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 413 L C 2.454 179.308 176.870 -0.026 0.000 1.086 413 L CA 1.929 56.742 54.840 -0.045 0.000 0.760 413 L CB -0.993 41.048 42.059 -0.031 0.000 0.910 413 L HN 0.353 nan 8.230 nan 0.000 0.437 414 A N 0.045 122.851 122.820 -0.023 0.000 1.930 414 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 414 A C 2.279 179.872 177.584 0.015 0.000 1.175 414 A CA 1.353 53.386 52.037 -0.007 0.000 0.627 414 A CB -0.517 18.476 19.000 -0.012 0.000 0.815 414 A HN 0.501 nan 8.150 nan 0.000 0.443 415 L N -0.769 120.466 121.223 0.019 0.000 2.072 415 L HA -0.164 4.175 4.340 -0.002 0.000 0.205 415 L C 2.454 179.375 176.870 0.085 0.000 1.079 415 L CA 1.553 56.445 54.840 0.087 0.000 0.752 415 L CB -0.449 41.690 42.059 0.133 0.000 0.906 415 L HN 0.500 nan 8.230 nan 0.000 0.436 416 N N 0.518 119.217 118.700 -0.002 0.000 2.289 416 N HA -0.202 4.537 4.740 -0.002 0.000 0.184 416 N C 1.316 176.836 175.510 0.017 0.000 1.016 416 N CA 1.267 54.296 53.050 -0.035 0.000 0.872 416 N CB -0.137 38.302 38.487 -0.080 0.000 0.973 416 N HN 0.318 nan 8.380 nan 0.000 0.433 417 N N -0.850 117.866 118.700 0.026 0.000 2.571 417 N HA 0.022 4.761 4.740 -0.002 0.000 0.189 417 N C 0.597 176.145 175.510 0.063 0.000 1.154 417 N CA 0.390 53.461 53.050 0.036 0.000 0.907 417 N CB 0.102 38.603 38.487 0.023 0.000 0.977 417 N HN 0.259 nan 8.380 nan 0.000 0.449 418 A N 0.327 123.207 122.820 0.100 0.000 2.308 418 A HA 0.227 4.546 4.320 -0.002 0.000 0.217 418 A C 0.500 178.188 177.584 0.172 0.000 1.216 418 A CA -0.101 52.022 52.037 0.143 0.000 0.864 418 A CB 0.166 19.278 19.000 0.188 0.000 0.902 418 A HN 0.090 nan 8.150 nan 0.000 0.499 419 L N -0.409 120.899 121.223 0.140 0.000 2.358 419 L HA 0.583 4.922 4.340 -0.002 0.000 0.268 419 L C 1.061 177.993 176.870 0.102 0.000 1.032 419 L CA -0.026 54.901 54.840 0.146 0.000 0.805 419 L CB 1.827 43.965 42.059 0.132 0.000 1.253 419 L HN 0.399 nan 8.230 nan 0.000 0.452 420 S N -0.336 115.422 115.700 0.097 0.000 4.274 420 S HA 0.272 4.741 4.470 -0.002 0.000 0.171 420 S C -0.385 174.250 174.600 0.058 0.000 1.154 420 S CA -0.783 57.458 58.200 0.069 0.000 1.145 420 S CB 0.190 63.429 63.200 0.065 0.000 1.986 420 S HN 0.461 nan 8.310 nan 0.000 0.795 421 K N 3.299 123.729 120.400 0.051 0.000 2.355 421 K HA 0.436 4.755 4.320 -0.002 0.000 0.270 421 K C -2.747 173.872 176.600 0.032 0.000 1.003 421 K CA -1.419 54.890 56.287 0.037 0.000 0.957 421 K CB -0.316 32.202 32.500 0.030 0.000 0.939 421 K HN 0.293 nan 8.250 nan 0.000 0.482 422 P HA 0.128 nan 4.420 nan 0.000 0.279 422 P C -0.801 176.495 177.300 -0.005 0.000 1.239 422 P CA -0.392 62.712 63.100 0.007 0.000 0.789 422 P CB 0.914 32.617 31.700 0.006 0.000 0.933 423 V N 0.959 120.858 119.914 -0.025 0.000 2.962 423 V HA 0.449 4.568 4.120 -0.002 0.000 0.313 423 V C 0.217 176.280 176.094 -0.051 0.000 1.099 423 V CA -0.797 61.482 62.300 -0.035 0.000 0.971 423 V CB 2.075 33.874 31.823 -0.040 0.000 1.028 423 V HN 0.601 nan 8.190 nan 0.000 0.430 424 S N 0.946 116.619 115.700 -0.045 0.000 2.565 424 S HA 0.240 4.709 4.470 -0.002 0.000 0.274 424 S C 1.141 175.705 174.600 -0.060 0.000 1.309 424 S CA 0.312 58.486 58.200 -0.043 0.000 1.043 424 S CB 1.247 64.434 63.200 -0.023 0.000 0.939 424 S HN 1.104 nan 8.310 nan 0.000 0.504 425 T N 0.679 115.192 114.554 -0.069 0.000 3.107 425 T HA 0.203 4.552 4.350 -0.002 0.000 0.249 425 T C 0.481 175.174 174.700 -0.013 0.000 1.096 425 T CA -0.011 62.046 62.100 -0.072 0.000 1.012 425 T CB -0.530 68.263 68.868 -0.124 0.000 0.977 425 T HN 0.668 nan 8.240 nan 0.000 0.527 426 N N 1.980 120.687 118.700 0.012 0.000 2.707 426 N HA 0.260 4.999 4.740 -0.002 0.000 0.249 426 N C -3.100 172.418 175.510 0.014 0.000 1.299 426 N CA -1.079 51.992 53.050 0.035 0.000 0.769 426 N CB 1.787 40.331 38.487 0.096 0.000 1.236 426 N HN 0.183 nan 8.380 nan 0.000 0.524 427 P HA 0.406 nan 4.420 nan 0.000 0.284 427 P C -0.898 176.394 177.300 -0.014 0.000 1.287 427 P CA -0.247 62.846 63.100 -0.012 0.000 0.824 427 P CB 2.156 33.841 31.700 -0.025 0.000 1.180 428 E N 0.000 120.190 120.200 -0.016 0.000 2.725 428 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 428 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 428 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440