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 3ma0_1_C DATA FIRST_RESID 2 DATA SEQUENCE EVKIGMAIDD LRLERWQKDR DIFVKKAESL GAKVFVQSAN GNEETQMSQI DATA SEQUENCE ENMINRGVDV LVIIPYNGQV LSNVVKEAKQ EGIKVLAYDR MINDADIDFY DATA SEQUENCE ISFDNEKVGE LQAKALVDIV PQGNYFLMGG SPVDNNAKLF RAGQMKVLKP DATA SEQUENCE YVDSGKIKVV GDQWVDGWLP ENALKIMENA LTANNNKIDA VVASNDATAG DATA SEQUENCE GAIQALSAQG LSGKVAISGQ DADLAGIKRI AAGTQTMTVY KPITLLANTA DATA SEQUENCE AEIAVELGNG QEPKADTTLN NGLKDVPSRL LTPIDVNKNN IKDTVIKDGF DATA SEQUENCE HKESEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 3 V N 0.186 120.106 119.914 0.010 0.000 4.190 3 V HA -0.219 3.900 4.120 -0.001 0.000 0.437 3 V C -0.628 175.476 176.094 0.018 0.000 0.680 3 V CA 1.266 63.575 62.300 0.015 0.000 1.799 3 V CB -1.418 30.405 31.823 0.000 0.000 2.188 3 V HN 0.729 nan 8.190 nan 0.000 0.488 4 K N 5.125 125.558 120.400 0.056 0.000 2.172 4 K HA 0.773 5.092 4.320 -0.001 0.000 0.276 4 K C -0.238 176.430 176.600 0.112 0.000 1.013 4 K CA -0.596 55.744 56.287 0.088 0.000 0.913 4 K CB 1.951 34.581 32.500 0.216 0.000 1.055 4 K HN 0.593 nan 8.250 nan 0.000 0.461 5 I N 1.115 121.742 120.570 0.095 0.000 2.433 5 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 5 I C 0.301 176.532 176.117 0.189 0.000 1.001 5 I CA -0.819 60.566 61.300 0.140 0.000 1.119 5 I CB 2.132 40.239 38.000 0.179 0.000 1.289 5 I HN 0.654 nan 8.210 nan 0.000 0.438 6 G N 6.381 115.281 108.800 0.168 0.000 2.347 6 G HA2 0.550 4.509 3.960 -0.001 0.000 0.314 6 G HA3 0.550 4.509 3.960 -0.001 0.000 0.314 6 G C -0.705 174.218 174.900 0.038 0.000 1.126 6 G CA -0.498 44.691 45.100 0.148 0.000 0.929 6 G HN 0.543 nan 8.290 nan 0.000 0.441 7 M N 3.659 123.256 119.600 -0.006 0.000 2.047 7 M HA 0.545 5.024 4.480 -0.001 0.000 0.342 7 M C 0.011 176.240 176.300 -0.119 0.000 1.058 7 M CA -0.671 54.539 55.300 -0.150 0.000 0.991 7 M CB 1.135 33.568 32.600 -0.278 0.000 1.474 7 M HN 0.478 nan 8.290 nan 0.000 0.419 8 A N 7.430 130.180 122.820 -0.116 0.000 2.444 8 A HA 0.538 4.857 4.320 -0.001 0.000 0.332 8 A C -0.281 177.221 177.584 -0.138 0.000 1.430 8 A CA -0.772 51.210 52.037 -0.090 0.000 0.975 8 A CB -0.318 18.653 19.000 -0.048 0.000 1.147 8 A HN 0.972 nan 8.150 nan 0.000 0.524 9 I N -0.890 119.578 120.570 -0.168 0.000 3.062 9 I HA 0.564 4.733 4.170 -0.001 0.000 0.318 9 I C 0.785 176.773 176.117 -0.216 0.000 1.026 9 I CA -0.653 60.495 61.300 -0.254 0.000 1.096 9 I CB 1.061 38.878 38.000 -0.304 0.000 1.348 9 I HN 0.464 nan 8.210 nan 0.000 0.543 10 D N 0.628 120.833 120.400 -0.325 0.000 2.178 10 D HA 0.044 4.683 4.640 -0.001 0.000 0.217 10 D C 0.186 176.400 176.300 -0.143 0.000 0.992 10 D CA 1.339 55.226 54.000 -0.188 0.000 0.895 10 D CB 0.344 41.042 40.800 -0.171 0.000 1.031 10 D HN 0.721 nan 8.370 nan 0.000 0.453 11 D N -1.844 118.437 120.400 -0.200 0.000 2.812 11 D HA 0.346 4.985 4.640 -0.001 0.000 0.318 11 D C -0.479 175.856 176.300 0.059 0.000 1.234 11 D CA -0.512 53.472 54.000 -0.026 0.000 0.989 11 D CB 1.061 41.916 40.800 0.092 0.000 1.442 11 D HN 0.074 nan 8.370 nan 0.000 0.537 12 L N 1.008 122.323 121.223 0.155 0.000 3.333 12 L HA 0.333 4.673 4.340 -0.001 0.000 0.299 12 L C 1.863 178.858 176.870 0.209 0.000 1.256 12 L CA -0.143 54.824 54.840 0.211 0.000 1.037 12 L CB 0.688 42.819 42.059 0.121 0.000 1.423 12 L HN 0.059 nan 8.230 nan 0.000 0.605 13 R N 0.184 120.822 120.500 0.231 0.000 2.062 13 R HA 0.106 4.445 4.340 -0.001 0.000 0.229 13 R C 0.530 176.925 176.300 0.158 0.000 1.128 13 R CA 0.728 56.933 56.100 0.175 0.000 0.960 13 R CB 0.016 30.420 30.300 0.174 0.000 0.855 13 R HN 0.174 nan 8.270 nan 0.000 0.432 14 L N 1.764 123.106 121.223 0.197 0.000 2.455 14 L HA -0.015 4.324 4.340 -0.001 0.000 0.272 14 L C 1.665 178.496 176.870 -0.065 0.000 1.174 14 L CA 0.038 54.874 54.840 -0.005 0.000 0.869 14 L CB 0.653 42.578 42.059 -0.223 0.000 1.130 14 L HN 0.256 nan 8.230 nan 0.000 0.474 15 E N 2.864 123.022 120.200 -0.069 0.000 2.130 15 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 15 E C 2.103 178.676 176.600 -0.044 0.000 0.998 15 E CA 1.969 58.350 56.400 -0.032 0.000 0.806 15 E CB 0.155 29.845 29.700 -0.018 0.000 0.738 15 E HN 0.661 nan 8.360 nan 0.000 0.459 16 R N -0.569 119.834 120.500 -0.163 0.000 2.120 16 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 16 R C 1.960 178.273 176.300 0.022 0.000 1.123 16 R CA 1.595 57.621 56.100 -0.125 0.000 0.975 16 R CB -0.919 29.188 30.300 -0.321 0.000 0.866 16 R HN 0.274 nan 8.270 nan 0.000 0.446 17 W N 1.530 122.877 121.300 0.078 0.000 2.358 17 W HA -0.096 4.563 4.660 -0.001 0.000 0.303 17 W C 2.685 179.232 176.519 0.047 0.000 1.208 17 W CA 0.687 58.071 57.345 0.065 0.000 1.274 17 W CB -0.111 29.379 29.460 0.049 0.000 1.138 17 W HN 0.273 nan 8.180 nan 0.000 0.515 18 Q N 1.240 121.198 119.800 0.264 0.000 2.170 18 Q HA -0.214 4.126 4.340 -0.001 0.000 0.203 18 Q C 1.926 178.011 176.000 0.142 0.000 0.976 18 Q CA 1.489 57.390 55.803 0.162 0.000 0.858 18 Q CB -0.060 28.744 28.738 0.110 0.000 0.907 18 Q HN 0.313 nan 8.270 nan 0.000 0.433 19 K N 0.308 120.797 120.400 0.147 0.000 2.057 19 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 19 K C 1.758 178.480 176.600 0.202 0.000 1.050 19 K CA 1.297 57.672 56.287 0.148 0.000 0.935 19 K CB -0.051 32.531 32.500 0.137 0.000 0.715 19 K HN 0.301 nan 8.250 nan 0.000 0.439 20 D N 0.803 121.363 120.400 0.265 0.000 2.116 20 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 20 D C 2.060 178.465 176.300 0.176 0.000 0.998 20 D CA 1.178 55.361 54.000 0.306 0.000 0.836 20 D CB -0.042 41.028 40.800 0.450 0.000 0.951 20 D HN 0.205 nan 8.370 nan 0.000 0.449 21 R N 0.851 121.424 120.500 0.122 0.000 2.061 21 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 21 R C 1.683 178.061 176.300 0.130 0.000 1.140 21 R CA 1.623 57.759 56.100 0.061 0.000 0.940 21 R CB -0.045 30.278 30.300 0.038 0.000 0.839 21 R HN -0.019 nan 8.270 nan 0.000 0.429 22 D N 0.596 121.067 120.400 0.118 0.000 2.104 22 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 22 D C 1.991 178.357 176.300 0.111 0.000 0.994 22 D CA 1.519 55.579 54.000 0.100 0.000 0.830 22 D CB -0.230 40.616 40.800 0.077 0.000 0.959 22 D HN 0.339 nan 8.370 nan 0.000 0.452 23 I N -0.026 120.626 120.570 0.137 0.000 2.286 23 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 23 I C 2.227 178.423 176.117 0.133 0.000 1.115 23 I CA 0.554 61.930 61.300 0.126 0.000 1.392 23 I CB -0.220 37.871 38.000 0.152 0.000 1.065 23 I HN -0.088 nan 8.210 nan 0.000 0.418 24 F N 1.230 121.208 119.950 0.046 0.000 2.102 24 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 24 F C 2.374 178.171 175.800 -0.005 0.000 1.105 24 F CA 1.667 59.681 58.000 0.024 0.000 1.239 24 F CB -0.249 38.736 39.000 -0.026 0.000 0.991 24 F HN -0.246 nan 8.300 nan 0.000 0.474 25 V N 0.840 120.879 119.914 0.209 0.000 2.295 25 V HA -0.328 3.791 4.120 -0.001 0.000 0.246 25 V C 2.462 178.527 176.094 -0.048 0.000 1.049 25 V CA 2.354 64.706 62.300 0.087 0.000 1.024 25 V CB -0.782 31.104 31.823 0.106 0.000 0.648 25 V HN 0.333 nan 8.190 nan 0.000 0.447 26 K N 0.270 120.656 120.400 -0.022 0.000 2.032 26 K HA -0.284 4.036 4.320 -0.001 0.000 0.209 26 K C 2.238 178.788 176.600 -0.082 0.000 1.048 26 K CA 2.023 58.287 56.287 -0.038 0.000 0.927 26 K CB -0.141 32.355 32.500 -0.007 0.000 0.712 26 K HN 0.255 nan 8.250 nan 0.000 0.441 27 K N 0.438 120.767 120.400 -0.118 0.000 2.097 27 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 27 K C 1.719 178.186 176.600 -0.221 0.000 1.050 27 K CA 1.460 57.654 56.287 -0.155 0.000 0.938 27 K CB -0.343 32.063 32.500 -0.157 0.000 0.718 27 K HN 0.257 nan 8.250 nan 0.000 0.442 28 A N 0.640 123.254 122.820 -0.344 0.000 1.898 28 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 28 A C 1.975 179.444 177.584 -0.192 0.000 1.181 28 A CA 1.712 53.541 52.037 -0.348 0.000 0.620 28 A CB -0.488 18.212 19.000 -0.499 0.000 0.819 28 A HN 0.478 nan 8.150 nan 0.000 0.442 29 E N 0.106 120.215 120.200 -0.151 0.000 2.072 29 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 29 E C 2.250 178.799 176.600 -0.086 0.000 0.985 29 E CA 1.368 57.705 56.400 -0.105 0.000 0.801 29 E CB -0.185 29.465 29.700 -0.084 0.000 0.750 29 E HN 0.756 nan 8.360 nan 0.000 0.452 30 S N 0.482 116.131 115.700 -0.084 0.000 2.500 30 S HA -0.074 4.395 4.470 -0.001 0.000 0.239 30 S C 1.623 176.181 174.600 -0.070 0.000 0.989 30 S CA 0.624 58.784 58.200 -0.067 0.000 0.951 30 S CB -0.175 62.990 63.200 -0.059 0.000 0.759 30 S HN 0.176 nan 8.310 nan 0.000 0.523 31 L N 0.641 121.810 121.223 -0.090 0.000 2.667 31 L HA 0.409 4.748 4.340 -0.001 0.000 0.232 31 L C 1.710 178.538 176.870 -0.070 0.000 1.138 31 L CA 0.238 55.029 54.840 -0.081 0.000 0.921 31 L CB -0.220 41.779 42.059 -0.100 0.000 1.180 31 L HN 0.532 nan 8.230 nan 0.000 0.487 32 G N 0.173 108.932 108.800 -0.068 0.000 2.159 32 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.256 32 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.256 32 G C 0.373 175.237 174.900 -0.061 0.000 0.977 32 G CA 0.075 45.142 45.100 -0.056 0.000 0.652 32 G HN 0.490 nan 8.290 nan 0.000 0.531 33 A N -0.181 122.591 122.820 -0.079 0.000 2.304 33 A HA 0.767 5.087 4.320 -0.001 0.000 0.271 33 A C 0.456 177.975 177.584 -0.108 0.000 1.091 33 A CA 0.535 52.524 52.037 -0.081 0.000 0.812 33 A CB 0.561 19.510 19.000 -0.085 0.000 1.056 33 A HN 1.291 nan 8.150 nan 0.000 0.489 34 K N 0.174 120.492 120.400 -0.137 0.000 2.270 34 K HA 0.683 5.002 4.320 -0.001 0.000 0.255 34 K C -1.526 174.859 176.600 -0.359 0.000 0.936 34 K CA -0.642 55.496 56.287 -0.249 0.000 0.809 34 K CB 1.918 34.245 32.500 -0.287 0.000 1.131 34 K HN 0.251 nan 8.250 nan 0.000 0.427 35 V N 3.684 123.382 119.914 -0.360 0.000 2.459 35 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 35 V C -0.994 174.850 176.094 -0.416 0.000 1.029 35 V CA -0.734 61.418 62.300 -0.247 0.000 0.874 35 V CB 0.554 32.393 31.823 0.027 0.000 0.985 35 V HN 0.659 nan 8.190 nan 0.000 0.438 36 F N 3.321 123.296 119.950 0.042 0.000 2.404 36 F HA 0.629 5.155 4.527 -0.001 0.000 0.354 36 F C 0.071 175.871 175.800 0.001 0.000 1.122 36 F CA -0.865 57.147 58.000 0.019 0.000 1.080 36 F CB 1.722 40.729 39.000 0.012 0.000 1.131 36 F HN 0.171 nan 8.300 nan 0.000 0.471 37 V N 3.775 123.781 119.914 0.154 0.000 2.417 37 V HA 0.446 4.566 4.120 -0.001 0.000 0.291 37 V C -0.436 175.684 176.094 0.044 0.000 1.024 37 V CA -0.685 61.648 62.300 0.056 0.000 0.861 37 V CB 1.569 33.406 31.823 0.022 0.000 0.985 37 V HN 0.754 nan 8.190 nan 0.000 0.436 38 Q N 1.741 121.545 119.800 0.006 0.000 2.423 38 Q HA 0.644 4.983 4.340 -0.001 0.000 0.278 38 Q C -0.954 175.023 176.000 -0.038 0.000 1.097 38 Q CA -0.512 55.286 55.803 -0.007 0.000 0.809 38 Q CB 2.644 31.379 28.738 -0.005 0.000 1.391 38 Q HN 0.695 nan 8.270 nan 0.000 0.428 39 S N -0.158 115.521 115.700 -0.035 0.000 2.473 39 S HA 0.588 5.057 4.470 -0.001 0.000 0.307 39 S C -0.064 174.507 174.600 -0.049 0.000 1.094 39 S CA -0.166 58.002 58.200 -0.053 0.000 1.070 39 S CB 1.373 64.550 63.200 -0.038 0.000 1.019 39 S HN 0.721 nan 8.310 nan 0.000 0.480 40 A N 3.930 126.713 122.820 -0.061 0.000 2.218 40 A HA 0.240 4.559 4.320 -0.001 0.000 0.209 40 A C 0.641 178.175 177.584 -0.082 0.000 1.168 40 A CA 0.541 52.543 52.037 -0.059 0.000 0.804 40 A CB -0.962 18.012 19.000 -0.043 0.000 0.834 40 A HN 1.116 nan 8.150 nan 0.000 0.482 41 N N -1.449 117.206 118.700 -0.074 0.000 2.721 41 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 41 N C 0.658 176.072 175.510 -0.159 0.000 1.072 41 N CA 0.714 53.718 53.050 -0.076 0.000 0.710 41 N CB -1.756 36.698 38.487 -0.054 0.000 0.993 41 N HN 1.219 nan 8.380 nan 0.000 0.547 42 G N -0.483 108.171 108.800 -0.243 0.000 2.283 42 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.280 42 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.280 42 G C -0.365 174.015 174.900 -0.866 0.000 1.029 42 G CA 0.382 45.082 45.100 -0.668 0.000 0.840 42 G HN 0.737 nan 8.290 nan 0.000 0.505 43 N N -0.210 118.236 118.700 -0.423 0.000 2.399 43 N HA 0.301 5.040 4.740 -0.001 0.000 0.280 43 N C 1.110 176.568 175.510 -0.086 0.000 1.008 43 N CA -0.285 52.618 53.050 -0.246 0.000 0.894 43 N CB 1.194 39.600 38.487 -0.134 0.000 1.273 43 N HN 0.315 nan 8.380 nan 0.000 0.486 44 E N 2.092 122.306 120.200 0.023 0.000 2.058 44 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 44 E C 0.785 177.412 176.600 0.045 0.000 0.997 44 E CA 1.559 58.024 56.400 0.108 0.000 0.801 44 E CB 0.231 30.014 29.700 0.138 0.000 0.746 44 E HN 0.657 nan 8.360 nan 0.000 0.450 45 E N -0.110 120.103 120.200 0.020 0.000 2.077 45 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 45 E C 2.078 178.677 176.600 -0.001 0.000 0.989 45 E CA 1.694 58.099 56.400 0.008 0.000 0.800 45 E CB 0.003 29.704 29.700 0.001 0.000 0.746 45 E HN 0.126 nan 8.360 nan 0.000 0.452 46 T N 0.129 114.675 114.554 -0.013 0.000 2.684 46 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 46 T C 1.838 176.530 174.700 -0.013 0.000 1.036 46 T CA 1.572 63.660 62.100 -0.019 0.000 1.148 46 T CB -0.271 68.576 68.868 -0.035 0.000 0.863 46 T HN 0.234 nan 8.240 nan 0.000 0.436 47 Q N 0.213 120.010 119.800 -0.004 0.000 2.084 47 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 47 Q C 2.272 178.275 176.000 0.006 0.000 0.978 47 Q CA 1.463 57.269 55.803 0.004 0.000 0.844 47 Q CB -0.233 28.524 28.738 0.031 0.000 0.898 47 Q HN 0.531 nan 8.270 nan 0.000 0.426 48 M N -0.660 118.947 119.600 0.011 0.000 2.117 48 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 48 M C 2.473 178.773 176.300 -0.001 0.000 1.065 48 M CA 1.558 56.862 55.300 0.007 0.000 1.114 48 M CB -0.333 32.272 32.600 0.009 0.000 1.361 48 M HN 0.163 nan 8.290 nan 0.000 0.408 49 S N 0.054 115.751 115.700 -0.005 0.000 2.368 49 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 49 S C 1.883 176.474 174.600 -0.015 0.000 1.030 49 S CA 1.428 59.621 58.200 -0.010 0.000 0.999 49 S CB -0.124 63.069 63.200 -0.012 0.000 0.844 49 S HN 0.513 nan 8.310 nan 0.000 0.459 50 Q N 0.129 119.920 119.800 -0.015 0.000 2.079 50 Q HA -0.011 4.328 4.340 -0.001 0.000 0.200 50 Q C 2.214 178.205 176.000 -0.016 0.000 0.974 50 Q CA 1.594 57.386 55.803 -0.018 0.000 0.840 50 Q CB -0.297 28.430 28.738 -0.019 0.000 0.898 50 Q HN 0.576 nan 8.270 nan 0.000 0.430 51 I N 1.043 121.607 120.570 -0.010 0.000 2.208 51 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 51 I C 2.085 178.198 176.117 -0.007 0.000 1.097 51 I CA 1.366 62.663 61.300 -0.004 0.000 1.363 51 I CB -0.210 37.791 38.000 0.001 0.000 1.051 51 I HN 0.238 nan 8.210 nan 0.000 0.413 52 E N 0.539 120.733 120.200 -0.010 0.000 2.106 52 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 52 E C 1.906 178.491 176.600 -0.025 0.000 0.984 52 E CA 0.897 57.289 56.400 -0.014 0.000 0.806 52 E CB -0.124 29.569 29.700 -0.012 0.000 0.750 52 E HN 0.453 nan 8.360 nan 0.000 0.458 53 N N 0.715 119.396 118.700 -0.032 0.000 2.061 53 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 53 N C 1.786 177.254 175.510 -0.070 0.000 1.030 53 N CA 1.436 54.455 53.050 -0.052 0.000 0.856 53 N CB -0.209 38.246 38.487 -0.054 0.000 1.023 53 N HN 0.208 nan 8.380 nan 0.000 0.424 54 M N 0.116 119.687 119.600 -0.049 0.000 2.132 54 M HA -0.017 4.462 4.480 -0.001 0.000 0.263 54 M C 2.055 178.339 176.300 -0.026 0.000 1.065 54 M CA 0.983 56.258 55.300 -0.042 0.000 1.122 54 M CB -0.211 32.394 32.600 0.008 0.000 1.365 54 M HN 0.055 nan 8.290 nan 0.000 0.411 55 I N 0.761 121.323 120.570 -0.013 0.000 2.151 55 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 55 I C 1.926 178.031 176.117 -0.019 0.000 1.080 55 I CA 1.214 62.511 61.300 -0.006 0.000 1.339 55 I CB -0.682 37.317 38.000 -0.002 0.000 1.039 55 I HN 0.383 nan 8.210 nan 0.000 0.409 56 N N 0.853 119.533 118.700 -0.034 0.000 2.396 56 N HA -0.093 4.646 4.740 -0.001 0.000 0.180 56 N C 1.777 177.251 175.510 -0.061 0.000 1.028 56 N CA 0.840 53.866 53.050 -0.040 0.000 0.893 56 N CB -0.256 38.207 38.487 -0.040 0.000 0.967 56 N HN 0.414 nan 8.380 nan 0.000 0.440 57 R N 0.124 120.566 120.500 -0.097 0.000 2.235 57 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 57 R C 0.758 177.013 176.300 -0.074 0.000 1.059 57 R CA 0.685 56.697 56.100 -0.145 0.000 0.997 57 R CB 0.025 30.136 30.300 -0.315 0.000 0.884 57 R HN 0.207 nan 8.270 nan 0.000 0.462 58 G N 1.346 110.129 108.800 -0.028 0.000 2.207 58 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 58 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 58 G C 0.199 175.130 174.900 0.052 0.000 1.053 58 G CA 0.038 45.145 45.100 0.012 0.000 0.764 58 G HN 0.242 nan 8.290 nan 0.000 0.495 59 V N -2.747 117.207 119.914 0.067 0.000 3.096 59 V HA 0.493 4.612 4.120 -0.001 0.000 0.306 59 V C 1.061 177.204 176.094 0.081 0.000 1.088 59 V CA 0.644 63.013 62.300 0.115 0.000 1.129 59 V CB 1.176 33.084 31.823 0.140 0.000 1.014 59 V HN 0.153 nan 8.190 nan 0.000 0.486 60 D N 0.912 121.363 120.400 0.084 0.000 2.338 60 D HA 0.188 4.827 4.640 -0.001 0.000 0.208 60 D C 0.139 176.477 176.300 0.063 0.000 0.997 60 D CA 0.948 54.986 54.000 0.062 0.000 0.880 60 D CB 1.130 41.962 40.800 0.054 0.000 0.980 60 D HN 0.480 nan 8.370 nan 0.000 0.509 61 V N 1.718 121.679 119.914 0.079 0.000 2.733 61 V HA 0.307 4.426 4.120 -0.001 0.000 0.306 61 V C -0.441 175.706 176.094 0.088 0.000 1.084 61 V CA -0.754 61.596 62.300 0.083 0.000 0.905 61 V CB 2.712 34.591 31.823 0.095 0.000 1.010 61 V HN -0.083 nan 8.190 nan 0.000 0.424 62 L N 4.374 125.641 121.223 0.074 0.000 2.289 62 L HA 0.655 4.995 4.340 -0.001 0.000 0.285 62 L C -0.601 176.299 176.870 0.051 0.000 1.049 62 L CA -0.665 54.208 54.840 0.056 0.000 0.804 62 L CB 1.838 43.924 42.059 0.045 0.000 1.195 62 L HN 0.433 nan 8.230 nan 0.000 0.428 63 V N 5.488 125.402 119.914 0.001 0.000 2.326 63 V HA 0.436 4.555 4.120 -0.001 0.000 0.281 63 V C -0.070 175.968 176.094 -0.094 0.000 1.015 63 V CA -0.288 61.983 62.300 -0.048 0.000 0.823 63 V CB 1.400 33.091 31.823 -0.219 0.000 1.009 63 V HN 0.500 nan 8.190 nan 0.000 0.436 64 I N 5.670 126.234 120.570 -0.010 0.000 2.406 64 I HA 0.496 4.666 4.170 -0.001 0.000 0.290 64 I C -0.361 175.760 176.117 0.006 0.000 0.999 64 I CA -0.465 60.822 61.300 -0.023 0.000 1.124 64 I CB 2.081 40.088 38.000 0.011 0.000 1.289 64 I HN 0.420 nan 8.210 nan 0.000 0.441 65 I N 8.260 128.783 120.570 -0.080 0.000 2.307 65 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 65 I C -2.185 173.893 176.117 -0.066 0.000 1.054 65 I CA -1.880 59.370 61.300 -0.083 0.000 1.218 65 I CB 0.706 38.510 38.000 -0.326 0.000 1.398 65 I HN 0.228 nan 8.210 nan 0.000 0.475 66 P HA -0.048 nan 4.420 nan 0.000 0.276 66 P C -0.032 177.309 177.300 0.067 0.000 1.235 66 P CA 0.011 63.131 63.100 0.034 0.000 0.772 66 P CB 1.105 32.821 31.700 0.026 0.000 0.871 67 Y N 4.732 125.031 120.300 -0.001 0.000 2.109 67 Y HA -0.044 4.505 4.550 -0.002 0.000 0.285 67 Y C 0.657 176.594 175.900 0.061 0.000 1.131 67 Y CA 1.489 59.612 58.100 0.039 0.000 1.121 67 Y CB -0.126 38.349 38.460 0.026 0.000 0.987 67 Y HN 0.266 nan 8.280 nan 0.000 0.495 68 N N 0.492 119.046 118.700 -0.243 0.000 2.518 68 N HA 0.198 4.937 4.740 -0.001 0.000 0.254 68 N C 0.549 175.997 175.510 -0.103 0.000 0.979 68 N CA 0.271 53.148 53.050 -0.290 0.000 0.930 68 N CB 1.248 39.624 38.487 -0.184 0.000 1.152 68 N HN 0.459 nan 8.380 nan 0.000 0.505 69 G N 1.573 110.311 108.800 -0.103 0.000 2.776 69 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.209 69 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.209 69 G C 0.749 175.613 174.900 -0.060 0.000 1.145 69 G CA 0.462 45.525 45.100 -0.062 0.000 0.791 69 G HN 0.573 nan 8.290 nan 0.000 0.530 70 Q N -0.156 119.604 119.800 -0.067 0.000 2.282 70 Q HA 0.112 4.451 4.340 -0.001 0.000 0.206 70 Q C 1.708 177.686 176.000 -0.036 0.000 0.878 70 Q CA 0.347 56.116 55.803 -0.057 0.000 0.944 70 Q CB 1.030 29.727 28.738 -0.069 0.000 1.100 70 Q HN 0.569 nan 8.270 nan 0.000 0.509 71 V N -3.393 116.508 119.914 -0.022 0.000 3.159 71 V HA 0.280 4.399 4.120 -0.001 0.000 0.333 71 V C 1.014 177.110 176.094 0.003 0.000 1.424 71 V CA 0.050 62.347 62.300 -0.006 0.000 1.125 71 V CB -0.324 31.503 31.823 0.008 0.000 1.075 71 V HN 0.079 nan 8.190 nan 0.000 0.482 72 L N -0.203 121.020 121.223 -0.002 0.000 2.640 72 L HA 0.264 4.603 4.340 -0.001 0.000 0.230 72 L C 2.247 179.117 176.870 -0.001 0.000 1.123 72 L CA 0.319 55.161 54.840 0.004 0.000 0.900 72 L CB 0.196 42.260 42.059 0.007 0.000 1.146 72 L HN 0.288 nan 8.230 nan 0.000 0.484 73 S N 0.640 116.335 115.700 -0.007 0.000 2.374 73 S HA -0.206 4.263 4.470 -0.001 0.000 0.227 73 S C 1.615 176.213 174.600 -0.003 0.000 1.037 73 S CA 1.899 60.094 58.200 -0.008 0.000 1.024 73 S CB -0.292 62.900 63.200 -0.013 0.000 0.861 73 S HN 0.561 nan 8.310 nan 0.000 0.456 74 N N 0.691 119.390 118.700 -0.002 0.000 2.106 74 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 74 N C 1.895 177.406 175.510 0.002 0.000 1.029 74 N CA 1.395 54.444 53.050 -0.000 0.000 0.848 74 N CB -0.238 38.249 38.487 -0.001 0.000 1.007 74 N HN 0.403 nan 8.380 nan 0.000 0.423 75 V N -1.520 118.396 119.914 0.004 0.000 2.548 75 V HA -0.065 4.054 4.120 -0.001 0.000 0.249 75 V C 1.984 178.083 176.094 0.009 0.000 1.055 75 V CA 1.115 63.419 62.300 0.006 0.000 1.065 75 V CB -0.715 31.112 31.823 0.006 0.000 0.681 75 V HN 0.032 nan 8.190 nan 0.000 0.462 76 V N 0.703 120.623 119.914 0.010 0.000 2.343 76 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 76 V C 2.717 178.819 176.094 0.013 0.000 1.051 76 V CA 2.676 64.984 62.300 0.014 0.000 1.036 76 V CB -0.752 31.079 31.823 0.013 0.000 0.654 76 V HN 0.691 nan 8.190 nan 0.000 0.451 77 K N 0.015 120.420 120.400 0.008 0.000 2.097 77 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 77 K C 2.073 178.678 176.600 0.008 0.000 1.049 77 K CA 1.804 58.096 56.287 0.007 0.000 0.933 77 K CB -0.123 32.379 32.500 0.003 0.000 0.717 77 K HN 0.561 nan 8.250 nan 0.000 0.442 78 E N 0.006 120.211 120.200 0.007 0.000 2.077 78 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 78 E C 2.009 178.614 176.600 0.010 0.000 0.989 78 E CA 1.054 57.458 56.400 0.006 0.000 0.800 78 E CB -0.152 29.550 29.700 0.004 0.000 0.746 78 E HN 0.452 nan 8.360 nan 0.000 0.452 79 A N 1.752 124.580 122.820 0.013 0.000 1.883 79 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 79 A C 1.992 179.588 177.584 0.020 0.000 1.186 79 A CA 1.488 53.536 52.037 0.019 0.000 0.624 79 A CB -0.275 18.739 19.000 0.024 0.000 0.822 79 A HN -0.018 nan 8.150 nan 0.000 0.444 80 K N 0.182 120.594 120.400 0.020 0.000 2.057 80 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 80 K C 2.168 178.778 176.600 0.017 0.000 1.049 80 K CA 1.679 57.979 56.287 0.021 0.000 0.931 80 K CB -0.612 31.899 32.500 0.020 0.000 0.714 80 K HN 0.920 nan 8.250 nan 0.000 0.440 81 Q N 0.333 120.141 119.800 0.013 0.000 2.488 81 Q HA -0.045 4.294 4.340 -0.001 0.000 0.211 81 Q C 0.650 176.656 176.000 0.011 0.000 0.967 81 Q CA 0.907 56.717 55.803 0.011 0.000 0.926 81 Q CB 0.140 28.883 28.738 0.007 0.000 0.992 81 Q HN 0.064 nan 8.270 nan 0.000 0.506 82 E N 0.523 120.731 120.200 0.013 0.000 2.474 82 E HA 0.097 4.446 4.350 -0.001 0.000 0.195 82 E C 0.728 177.338 176.600 0.017 0.000 1.039 82 E CA 0.533 56.941 56.400 0.013 0.000 0.881 82 E CB 0.674 30.382 29.700 0.012 0.000 0.970 82 E HN 0.600 nan 8.360 nan 0.000 0.486 83 G N 1.912 110.723 108.800 0.019 0.000 2.176 83 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 83 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 83 G C 0.279 175.196 174.900 0.028 0.000 1.024 83 G CA 0.259 45.373 45.100 0.022 0.000 0.755 83 G HN 0.254 nan 8.290 nan 0.000 0.507 84 I N 0.418 121.006 120.570 0.030 0.000 2.440 84 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 84 I C 0.556 176.699 176.117 0.044 0.000 0.995 84 I CA -0.826 60.497 61.300 0.038 0.000 1.306 84 I CB 1.057 39.079 38.000 0.038 0.000 1.407 84 I HN -0.150 nan 8.210 nan 0.000 0.501 85 K N 4.884 125.315 120.400 0.052 0.000 2.144 85 K HA 0.542 4.861 4.320 -0.001 0.000 0.270 85 K C -0.818 175.826 176.600 0.073 0.000 1.005 85 K CA -0.551 55.774 56.287 0.062 0.000 0.932 85 K CB 1.916 34.453 32.500 0.062 0.000 1.021 85 K HN 0.274 nan 8.250 nan 0.000 0.462 86 V N 3.519 123.485 119.914 0.087 0.000 2.482 86 V HA 0.254 4.373 4.120 -0.001 0.000 0.295 86 V C -0.861 175.314 176.094 0.135 0.000 1.026 86 V CA -1.034 61.322 62.300 0.093 0.000 0.856 86 V CB 1.588 33.454 31.823 0.073 0.000 1.001 86 V HN 0.557 nan 8.190 nan 0.000 0.424 87 L N 5.038 126.350 121.223 0.149 0.000 2.296 87 L HA 0.912 5.251 4.340 -0.001 0.000 0.286 87 L C 0.404 177.397 176.870 0.204 0.000 1.023 87 L CA -0.082 54.885 54.840 0.211 0.000 0.812 87 L CB 1.335 43.521 42.059 0.212 0.000 1.223 87 L HN 0.739 nan 8.230 nan 0.000 0.421 88 A N 4.927 127.898 122.820 0.252 0.000 2.362 88 A HA 0.337 4.656 4.320 -0.001 0.000 0.276 88 A C -1.272 176.510 177.584 0.329 0.000 1.153 88 A CA -0.169 52.037 52.037 0.282 0.000 0.813 88 A CB -0.188 18.994 19.000 0.304 0.000 1.081 88 A HN 0.773 nan 8.150 nan 0.000 0.507 89 Y N 2.106 122.487 120.300 0.135 0.000 2.328 89 Y HA 0.396 4.945 4.550 -0.002 0.000 0.337 89 Y C 0.782 176.766 175.900 0.140 0.000 0.966 89 Y CA 0.608 58.757 58.100 0.082 0.000 1.136 89 Y CB 1.286 39.739 38.460 -0.012 0.000 1.170 89 Y HN 1.107 nan 8.280 nan 0.000 0.470 90 D N 2.000 122.325 120.400 -0.125 0.000 3.177 90 D HA -0.290 4.349 4.640 -0.001 0.000 0.179 90 D C -0.510 175.990 176.300 0.334 0.000 1.613 90 D CA 1.988 56.045 54.000 0.095 0.000 2.105 90 D CB -0.473 40.548 40.800 0.369 0.000 1.351 90 D HN 0.716 nan 8.370 nan 0.000 0.417 91 R N -0.208 120.528 120.500 0.393 0.000 2.534 91 R HA 0.525 4.864 4.340 -0.001 0.000 0.301 91 R C -0.481 175.975 176.300 0.260 0.000 0.961 91 R CA -1.060 55.237 56.100 0.328 0.000 0.871 91 R CB 1.431 31.864 30.300 0.222 0.000 1.170 91 R HN 0.144 nan 8.270 nan 0.000 0.446 92 M N 3.145 122.728 119.600 -0.029 0.000 2.249 92 M HA 0.159 4.638 4.480 -0.001 0.000 0.340 92 M C -0.727 175.498 176.300 -0.124 0.000 1.166 92 M CA 0.340 55.430 55.300 -0.349 0.000 1.115 92 M CB 0.367 32.623 32.600 -0.574 0.000 1.606 92 M HN 0.553 nan 8.290 nan 0.000 0.448 93 I N 5.492 126.005 120.570 -0.095 0.000 2.291 93 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 93 I C -0.153 175.910 176.117 -0.089 0.000 1.050 93 I CA -0.281 60.985 61.300 -0.057 0.000 1.245 93 I CB 0.058 38.051 38.000 -0.011 0.000 1.405 93 I HN 0.725 nan 8.210 nan 0.000 0.478 94 N N 5.597 124.242 118.700 -0.091 0.000 2.503 94 N HA 0.079 4.818 4.740 -0.001 0.000 0.267 94 N C -0.192 175.278 175.510 -0.067 0.000 1.214 94 N CA -0.376 52.618 53.050 -0.093 0.000 0.959 94 N CB 0.405 38.836 38.487 -0.095 0.000 1.142 94 N HN 0.507 nan 8.380 nan 0.000 0.455 95 D N -1.020 119.342 120.400 -0.064 0.000 2.837 95 D HA -0.198 4.441 4.640 -0.001 0.000 0.230 95 D C -0.950 175.329 176.300 -0.035 0.000 1.152 95 D CA 0.874 54.845 54.000 -0.047 0.000 0.736 95 D CB -0.958 39.815 40.800 -0.044 0.000 1.084 95 D HN 0.552 nan 8.370 nan 0.000 0.429 96 A N 0.015 122.814 122.820 -0.035 0.000 2.454 96 A HA 0.492 4.811 4.320 -0.001 0.000 0.302 96 A C -0.138 177.438 177.584 -0.013 0.000 1.079 96 A CA -0.619 51.406 52.037 -0.020 0.000 0.731 96 A CB 1.752 20.743 19.000 -0.016 0.000 1.299 96 A HN -0.090 nan 8.150 nan 0.000 0.413 97 D N 1.986 122.385 120.400 -0.002 0.000 2.994 97 D HA 0.225 4.864 4.640 -0.001 0.000 0.240 97 D C 0.498 176.809 176.300 0.019 0.000 1.195 97 D CA -0.126 53.877 54.000 0.005 0.000 0.957 97 D CB -0.826 39.978 40.800 0.007 0.000 1.105 97 D HN 0.527 nan 8.370 nan 0.000 0.477 98 I N -2.841 117.741 120.570 0.021 0.000 3.156 98 I HA 0.322 4.491 4.170 -0.001 0.000 0.306 98 I C 0.522 176.677 176.117 0.063 0.000 1.048 98 I CA -0.455 60.873 61.300 0.047 0.000 1.207 98 I CB 1.094 39.126 38.000 0.054 0.000 1.456 98 I HN -0.238 nan 8.210 nan 0.000 0.616 99 D N 0.643 121.108 120.400 0.109 0.000 2.431 99 D HA 0.226 4.865 4.640 -0.001 0.000 0.227 99 D C -0.484 175.954 176.300 0.230 0.000 1.030 99 D CA 1.123 55.210 54.000 0.145 0.000 0.897 99 D CB 0.950 41.839 40.800 0.149 0.000 1.058 99 D HN 0.447 nan 8.370 nan 0.000 0.500 100 F N -0.075 119.922 119.950 0.078 0.000 2.693 100 F HA 0.372 4.898 4.527 -0.001 0.000 0.309 100 F C -2.005 173.893 175.800 0.164 0.000 1.129 100 F CA -1.167 56.892 58.000 0.097 0.000 0.948 100 F CB 2.010 41.052 39.000 0.070 0.000 1.315 100 F HN -0.278 nan 8.300 nan 0.000 0.447 101 Y N 5.899 126.110 120.300 -0.148 0.000 2.421 101 Y HA 0.728 5.277 4.550 -0.001 0.000 0.339 101 Y C -1.943 173.974 175.900 0.028 0.000 0.996 101 Y CA -1.438 56.650 58.100 -0.020 0.000 1.046 101 Y CB 1.468 39.856 38.460 -0.119 0.000 1.226 101 Y HN 0.659 nan 8.280 nan 0.000 0.445 102 I N 5.231 125.576 120.570 -0.376 0.000 2.582 102 I HA 0.738 4.907 4.170 -0.001 0.000 0.292 102 I C -1.108 174.520 176.117 -0.815 0.000 1.066 102 I CA -0.089 60.917 61.300 -0.490 0.000 1.053 102 I CB 1.703 39.617 38.000 -0.143 0.000 1.241 102 I HN 0.730 nan 8.210 nan 0.000 0.421 103 S N 4.623 119.880 115.700 -0.738 0.000 2.669 103 S HA 0.535 5.004 4.470 -0.001 0.000 0.266 103 S C -1.340 172.994 174.600 -0.444 0.000 1.149 103 S CA -0.529 57.358 58.200 -0.523 0.000 0.842 103 S CB 0.674 63.609 63.200 -0.442 0.000 1.160 103 S HN 0.425 nan 8.310 nan 0.000 0.487 104 F N 1.855 121.736 119.950 -0.116 0.000 2.368 104 F HA 0.365 4.891 4.527 -0.002 0.000 0.315 104 F C 0.930 176.737 175.800 0.012 0.000 1.145 104 F CA -0.219 57.748 58.000 -0.055 0.000 1.095 104 F CB 0.395 39.369 39.000 -0.042 0.000 1.286 104 F HN 0.501 nan 8.300 nan 0.000 0.530 105 D N 1.367 121.901 120.400 0.222 0.000 2.398 105 D HA -0.007 4.632 4.640 -0.001 0.000 0.250 105 D C 0.618 177.053 176.300 0.224 0.000 1.287 105 D CA 0.282 54.382 54.000 0.167 0.000 0.992 105 D CB -0.119 40.752 40.800 0.118 0.000 1.071 105 D HN 0.343 nan 8.370 nan 0.000 0.514 106 N N 2.873 121.724 118.700 0.251 0.000 2.270 106 N HA -0.105 4.634 4.740 -0.001 0.000 0.181 106 N C 1.261 176.984 175.510 0.355 0.000 1.016 106 N CA 0.484 53.755 53.050 0.369 0.000 0.870 106 N CB 0.226 38.844 38.487 0.219 0.000 0.979 106 N HN 0.607 nan 8.380 nan 0.000 0.431 107 E N 0.956 121.279 120.200 0.205 0.000 2.077 107 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 107 E C 1.776 178.476 176.600 0.167 0.000 0.989 107 E CA 1.001 57.505 56.400 0.173 0.000 0.800 107 E CB 0.049 29.814 29.700 0.110 0.000 0.746 107 E HN 0.112 nan 8.360 nan 0.000 0.452 108 K N 1.084 121.570 120.400 0.144 0.000 2.097 108 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 108 K C 1.887 178.547 176.600 0.099 0.000 1.049 108 K CA 1.010 57.361 56.287 0.106 0.000 0.933 108 K CB -0.468 32.086 32.500 0.089 0.000 0.717 108 K HN -0.056 nan 8.250 nan 0.000 0.442 109 V N 0.541 120.535 119.914 0.134 0.000 2.282 109 V HA -0.235 3.884 4.120 -0.001 0.000 0.249 109 V C 2.328 178.446 176.094 0.039 0.000 1.057 109 V CA 2.209 64.536 62.300 0.045 0.000 1.032 109 V CB -1.254 30.565 31.823 -0.007 0.000 0.645 109 V HN 0.609 nan 8.190 nan 0.000 0.447 110 G N -0.683 108.215 108.800 0.164 0.000 2.421 110 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 110 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 110 G C 1.443 176.392 174.900 0.083 0.000 1.171 110 G CA 0.919 46.106 45.100 0.146 0.000 0.775 110 G HN 0.576 nan 8.290 nan 0.000 0.543 111 E N 0.097 120.346 120.200 0.082 0.000 2.058 111 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 111 E C 2.592 179.214 176.600 0.036 0.000 0.997 111 E CA 0.741 57.175 56.400 0.058 0.000 0.801 111 E CB -0.235 29.500 29.700 0.059 0.000 0.746 111 E HN 0.391 nan 8.360 nan 0.000 0.450 112 L N 0.818 122.056 121.223 0.025 0.000 1.989 112 L HA -0.283 4.056 4.340 -0.001 0.000 0.211 112 L C 2.664 179.531 176.870 -0.006 0.000 1.071 112 L CA 1.506 56.349 54.840 0.005 0.000 0.749 112 L CB -0.509 41.543 42.059 -0.011 0.000 0.890 112 L HN 0.185 nan 8.230 nan 0.000 0.431 113 Q N -0.356 119.435 119.800 -0.015 0.000 2.045 113 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 113 Q C 2.378 178.379 176.000 0.002 0.000 0.991 113 Q CA 2.005 57.797 55.803 -0.020 0.000 0.851 113 Q CB -0.366 28.352 28.738 -0.033 0.000 0.911 113 Q HN 0.585 nan 8.270 nan 0.000 0.418 114 A N 0.860 123.691 122.820 0.018 0.000 1.930 114 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 114 A C 2.017 179.602 177.584 0.001 0.000 1.175 114 A CA 1.593 53.646 52.037 0.027 0.000 0.627 114 A CB -0.349 18.666 19.000 0.025 0.000 0.815 114 A HN 0.110 nan 8.150 nan 0.000 0.443 115 K N 0.527 120.929 120.400 0.004 0.000 2.032 115 K HA -0.054 4.265 4.320 -0.001 0.000 0.209 115 K C 1.955 178.554 176.600 -0.002 0.000 1.048 115 K CA 1.798 58.087 56.287 0.003 0.000 0.927 115 K CB -0.686 31.828 32.500 0.022 0.000 0.712 115 K HN 0.329 nan 8.250 nan 0.000 0.441 116 A N 0.355 123.175 122.820 -0.001 0.000 1.972 116 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 116 A C 2.190 179.770 177.584 -0.006 0.000 1.169 116 A CA 1.587 53.621 52.037 -0.004 0.000 0.635 116 A CB -0.560 18.434 19.000 -0.011 0.000 0.810 116 A HN 0.321 nan 8.150 nan 0.000 0.446 117 L N -0.276 120.947 121.223 0.001 0.000 2.068 117 L HA -0.096 4.243 4.340 -0.001 0.000 0.204 117 L C 2.668 179.565 176.870 0.045 0.000 1.076 117 L CA 1.272 56.122 54.840 0.017 0.000 0.753 117 L CB -0.744 41.337 42.059 0.037 0.000 0.910 117 L HN 0.405 nan 8.230 nan 0.000 0.439 118 V N -2.810 117.089 119.914 -0.025 0.000 2.594 118 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 118 V C 1.872 177.934 176.094 -0.053 0.000 1.069 118 V CA 1.853 64.047 62.300 -0.177 0.000 1.082 118 V CB -0.697 30.744 31.823 -0.637 0.000 0.680 118 V HN 0.337 nan 8.190 nan 0.000 0.469 119 D N 1.476 121.872 120.400 -0.007 0.000 2.149 119 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 119 D C 2.003 178.319 176.300 0.026 0.000 0.990 119 D CA 2.413 56.428 54.000 0.024 0.000 0.839 119 D CB -0.149 40.663 40.800 0.020 0.000 0.948 119 D HN 0.797 nan 8.370 nan 0.000 0.460 120 I N -2.877 117.703 120.570 0.018 0.000 3.708 120 I HA 0.080 4.249 4.170 -0.001 0.000 0.302 120 I C 0.189 176.324 176.117 0.030 0.000 1.255 120 I CA 0.076 61.386 61.300 0.018 0.000 1.362 120 I CB 0.685 38.686 38.000 0.002 0.000 1.100 120 I HN -0.319 nan 8.210 nan 0.000 0.434 121 V N 3.557 123.501 119.914 0.050 0.000 2.313 121 V HA 0.348 4.467 4.120 -0.001 0.000 0.262 121 V C -1.908 174.263 176.094 0.128 0.000 1.011 121 V CA -0.787 61.569 62.300 0.095 0.000 0.858 121 V CB 0.549 32.423 31.823 0.085 0.000 1.104 121 V HN 0.102 nan 8.190 nan 0.000 0.456 122 P HA 0.079 nan 4.420 nan 0.000 0.236 122 P C 0.216 177.602 177.300 0.143 0.000 1.177 122 P CA 0.640 63.802 63.100 0.105 0.000 0.773 122 P CB 0.568 32.381 31.700 0.189 0.000 0.878 123 Q N -0.921 118.954 119.800 0.125 0.000 2.433 123 Q HA 0.706 5.045 4.340 -0.001 0.000 0.279 123 Q C 0.402 176.486 176.000 0.140 0.000 1.105 123 Q CA -0.218 55.651 55.803 0.111 0.000 0.815 123 Q CB 2.112 30.902 28.738 0.087 0.000 1.403 123 Q HN 0.134 nan 8.270 nan 0.000 0.435 124 G N 0.898 109.773 108.800 0.125 0.000 2.265 124 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.246 124 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.246 124 G C -1.515 173.501 174.900 0.194 0.000 1.299 124 G CA -1.039 44.149 45.100 0.147 0.000 1.117 124 G HN 0.445 nan 8.290 nan 0.000 0.485 125 N N 0.346 119.166 118.700 0.201 0.000 2.425 125 N HA 0.633 5.372 4.740 -0.001 0.000 0.268 125 N C -1.413 174.269 175.510 0.286 0.000 0.991 125 N CA -0.161 53.011 53.050 0.203 0.000 0.931 125 N CB 1.089 39.647 38.487 0.118 0.000 1.130 125 N HN 0.399 nan 8.380 nan 0.000 0.493 126 Y N 1.056 121.378 120.300 0.036 0.000 2.409 126 Y HA 0.450 4.999 4.550 -0.001 0.000 0.339 126 Y C -0.461 175.487 175.900 0.080 0.000 1.033 126 Y CA -1.122 57.001 58.100 0.038 0.000 1.094 126 Y CB 1.161 39.613 38.460 -0.012 0.000 1.210 126 Y HN 0.389 nan 8.280 nan 0.000 0.456 127 F N 4.426 124.384 119.950 0.014 0.000 2.444 127 F HA 0.600 5.126 4.527 -0.001 0.000 0.342 127 F C -1.326 174.454 175.800 -0.034 0.000 1.121 127 F CA -0.937 57.055 58.000 -0.013 0.000 0.997 127 F CB 0.694 39.666 39.000 -0.047 0.000 1.130 127 F HN 0.266 nan 8.300 nan 0.000 0.454 128 L N 7.683 128.513 121.223 -0.654 0.000 2.257 128 L HA 0.446 4.785 4.340 -0.001 0.000 0.290 128 L C -0.369 176.134 176.870 -0.611 0.000 1.044 128 L CA -0.474 54.085 54.840 -0.468 0.000 0.810 128 L CB 1.412 43.231 42.059 -0.400 0.000 1.193 128 L HN 0.701 nan 8.230 nan 0.000 0.425 129 M N 3.637 123.079 119.600 -0.264 0.000 2.027 129 M HA 0.464 4.943 4.480 -0.001 0.000 0.329 129 M C 0.153 176.279 176.300 -0.290 0.000 0.971 129 M CA -0.301 54.907 55.300 -0.154 0.000 0.933 129 M CB 0.930 33.614 32.600 0.140 0.000 1.392 129 M HN 0.600 nan 8.290 nan 0.000 0.394 130 G N 2.048 110.469 108.800 -0.632 0.000 2.563 130 G HA2 0.622 4.581 3.960 -0.001 0.000 0.283 130 G HA3 0.622 4.581 3.960 -0.001 0.000 0.283 130 G C 0.073 174.731 174.900 -0.403 0.000 1.309 130 G CA -0.350 44.306 45.100 -0.740 0.000 1.022 130 G HN 0.784 nan 8.290 nan 0.000 0.501 131 G N -1.298 107.262 108.800 -0.400 0.000 2.695 131 G HA2 0.412 4.371 3.960 -0.001 0.000 0.213 131 G HA3 0.412 4.371 3.960 -0.001 0.000 0.213 131 G C 0.372 174.850 174.900 -0.704 0.000 1.406 131 G CA 0.412 44.721 45.100 -1.318 0.000 1.049 131 G HN 0.963 nan 8.290 nan 0.000 0.573 132 S N 0.875 115.905 115.700 -1.118 0.000 2.537 132 S HA 0.199 4.669 4.470 -0.001 0.000 0.286 132 S C -1.030 173.473 174.600 -0.162 0.000 1.299 132 S CA -0.803 57.155 58.200 -0.404 0.000 1.067 132 S CB 1.116 64.201 63.200 -0.190 0.000 0.864 132 S HN 0.277 nan 8.310 nan 0.000 0.494 133 P HA 0.028 nan 4.420 nan 0.000 0.242 133 P C 0.845 177.984 177.300 -0.267 0.000 1.197 133 P CA 0.467 63.389 63.100 -0.295 0.000 0.765 133 P CB -0.291 31.216 31.700 -0.320 0.000 0.936 134 V N -4.191 115.589 119.914 -0.223 0.000 3.376 134 V HA 0.319 4.438 4.120 -0.001 0.000 0.313 134 V C 0.190 176.163 176.094 -0.203 0.000 1.393 134 V CA -0.323 61.826 62.300 -0.252 0.000 1.125 134 V CB -0.592 31.022 31.823 -0.348 0.000 1.037 134 V HN -0.143 nan 8.190 nan 0.000 0.440 135 D N 1.245 121.594 120.400 -0.086 0.000 2.373 135 D HA 0.216 4.855 4.640 -0.001 0.000 0.227 135 D C 1.007 177.320 176.300 0.021 0.000 1.091 135 D CA -0.110 53.925 54.000 0.059 0.000 0.840 135 D CB 1.512 42.519 40.800 0.345 0.000 1.060 135 D HN 0.170 nan 8.370 nan 0.000 0.502 136 N N 3.662 122.349 118.700 -0.021 0.000 2.137 136 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 136 N C 1.023 176.483 175.510 -0.083 0.000 1.017 136 N CA 1.320 54.331 53.050 -0.064 0.000 0.859 136 N CB 0.109 38.542 38.487 -0.090 0.000 1.002 136 N HN 0.323 nan 8.380 nan 0.000 0.428 137 N N 0.323 118.978 118.700 -0.075 0.000 2.149 137 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 137 N C 1.540 176.692 175.510 -0.598 0.000 1.019 137 N CA 1.307 54.129 53.050 -0.380 0.000 0.857 137 N CB -0.780 37.540 38.487 -0.278 0.000 0.997 137 N HN 0.407 nan 8.380 nan 0.000 0.426 138 A N 1.143 123.965 122.820 0.004 0.000 1.940 138 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 138 A C 2.165 179.938 177.584 0.315 0.000 1.176 138 A CA 1.626 53.849 52.037 0.311 0.000 0.631 138 A CB -0.515 18.716 19.000 0.385 0.000 0.814 138 A HN 0.298 nan 8.150 nan 0.000 0.446 139 K N -0.302 120.183 120.400 0.142 0.000 2.057 139 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 139 K C 1.902 178.551 176.600 0.083 0.000 1.050 139 K CA 1.252 57.623 56.287 0.140 0.000 0.935 139 K CB -0.287 32.204 32.500 -0.015 0.000 0.715 139 K HN 0.522 nan 8.250 nan 0.000 0.439 140 L N 0.219 121.404 121.223 -0.063 0.000 2.056 140 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 140 L C 2.377 179.295 176.870 0.080 0.000 1.078 140 L CA 1.025 55.836 54.840 -0.048 0.000 0.749 140 L CB -0.595 41.389 42.059 -0.126 0.000 0.901 140 L HN 0.095 nan 8.230 nan 0.000 0.433 141 F N 0.415 120.471 119.950 0.176 0.000 2.126 141 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 141 F C 2.787 178.650 175.800 0.104 0.000 1.096 141 F CA 1.271 59.358 58.000 0.145 0.000 1.255 141 F CB -0.974 38.139 39.000 0.189 0.000 0.997 141 F HN 0.015 nan 8.300 nan 0.000 0.479 142 R N 1.023 121.692 120.500 0.281 0.000 2.075 142 R HA -0.018 4.321 4.340 -0.001 0.000 0.232 142 R C 2.178 178.562 176.300 0.139 0.000 1.126 142 R CA 1.500 57.699 56.100 0.164 0.000 0.963 142 R CB -1.092 29.329 30.300 0.201 0.000 0.858 142 R HN 0.175 nan 8.270 nan 0.000 0.435 143 A N -0.348 122.558 122.820 0.143 0.000 1.908 143 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 143 A C 2.392 180.034 177.584 0.097 0.000 1.181 143 A CA 1.782 53.880 52.037 0.103 0.000 0.627 143 A CB -1.443 17.606 19.000 0.082 0.000 0.818 143 A HN 0.525 nan 8.150 nan 0.000 0.445 144 G N -0.984 107.890 108.800 0.124 0.000 2.418 144 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 144 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 144 G C 1.593 176.550 174.900 0.094 0.000 1.158 144 G CA 1.031 46.200 45.100 0.116 0.000 0.771 144 G HN 0.638 nan 8.290 nan 0.000 0.545 145 Q N -0.642 119.217 119.800 0.100 0.000 2.061 145 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 145 Q C 2.654 178.682 176.000 0.047 0.000 0.984 145 Q CA 1.417 57.259 55.803 0.065 0.000 0.846 145 Q CB -0.212 28.558 28.738 0.054 0.000 0.902 145 Q HN 0.310 nan 8.270 nan 0.000 0.421 146 M N 0.377 120.007 119.600 0.050 0.000 2.319 146 M HA -0.082 4.397 4.480 -0.001 0.000 0.265 146 M C 1.886 178.213 176.300 0.045 0.000 1.068 146 M CA 1.249 56.572 55.300 0.039 0.000 1.118 146 M CB -0.672 31.952 32.600 0.041 0.000 1.395 146 M HN 0.122 nan 8.290 nan 0.000 0.435 147 K N 0.314 120.745 120.400 0.053 0.000 2.063 147 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 147 K C 1.832 178.469 176.600 0.062 0.000 1.048 147 K CA 1.337 57.655 56.287 0.052 0.000 0.928 147 K CB 0.136 32.668 32.500 0.053 0.000 0.713 147 K HN 0.147 nan 8.250 nan 0.000 0.442 148 V N 1.150 121.104 119.914 0.066 0.000 2.307 148 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 148 V C 2.206 178.372 176.094 0.120 0.000 1.045 148 V CA 1.169 63.520 62.300 0.086 0.000 1.024 148 V CB -0.305 31.551 31.823 0.054 0.000 0.651 148 V HN 0.265 nan 8.190 nan 0.000 0.449 149 L N -0.050 121.204 121.223 0.052 0.000 2.156 149 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 149 L C 2.299 179.220 176.870 0.085 0.000 1.095 149 L CA 1.552 56.403 54.840 0.017 0.000 0.770 149 L CB -1.259 40.763 42.059 -0.062 0.000 0.914 149 L HN 0.337 nan 8.230 nan 0.000 0.439 150 K N 0.250 120.687 120.400 0.062 0.000 2.052 150 K HA -0.210 4.109 4.320 -0.001 0.000 0.215 150 K C -0.601 176.022 176.600 0.039 0.000 1.053 150 K CA 2.272 58.584 56.287 0.041 0.000 0.934 150 K CB -0.898 31.619 32.500 0.030 0.000 0.717 150 K HN 0.240 nan 8.250 nan 0.000 0.450 151 P HA -0.137 nan 4.420 nan 0.000 0.221 151 P C 0.882 178.127 177.300 -0.091 0.000 1.150 151 P CA 1.344 64.416 63.100 -0.047 0.000 0.800 151 P CB -0.138 31.502 31.700 -0.101 0.000 0.787 152 Y N -0.102 120.155 120.300 -0.071 0.000 2.242 152 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 152 Y C 2.571 178.411 175.900 -0.099 0.000 1.137 152 Y CA 0.927 58.969 58.100 -0.096 0.000 1.181 152 Y CB -1.126 37.242 38.460 -0.153 0.000 0.989 152 Y HN -0.244 nan 8.280 nan 0.000 0.527 153 V N -0.332 119.616 119.914 0.057 0.000 2.346 153 V HA -0.221 3.898 4.120 -0.001 0.000 0.244 153 V C 1.748 177.841 176.094 -0.002 0.000 1.037 153 V CA 1.820 64.123 62.300 0.004 0.000 1.029 153 V CB -0.556 31.260 31.823 -0.012 0.000 0.663 153 V HN 0.284 nan 8.190 nan 0.000 0.454 154 D N 1.070 121.466 120.400 -0.006 0.000 2.116 154 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 154 D C 2.345 178.631 176.300 -0.023 0.000 0.998 154 D CA 2.062 56.053 54.000 -0.015 0.000 0.836 154 D CB -0.356 40.432 40.800 -0.020 0.000 0.951 154 D HN 0.599 nan 8.370 nan 0.000 0.449 155 S N -1.220 114.456 115.700 -0.039 0.000 2.561 155 S HA 0.209 4.678 4.470 -0.001 0.000 0.225 155 S C 1.711 176.296 174.600 -0.026 0.000 0.977 155 S CA 0.814 58.987 58.200 -0.046 0.000 0.926 155 S CB 0.313 63.461 63.200 -0.087 0.000 0.769 155 S HN 0.381 nan 8.310 nan 0.000 0.533 156 G N 1.244 110.038 108.800 -0.011 0.000 2.141 156 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.242 156 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.242 156 G C 0.700 175.608 174.900 0.014 0.000 0.982 156 G CA 0.430 45.531 45.100 0.002 0.000 0.662 156 G HN 0.540 nan 8.290 nan 0.000 0.527 157 K N -0.685 119.730 120.400 0.026 0.000 2.044 157 K HA 0.267 4.586 4.320 -0.001 0.000 0.204 157 K C 1.089 177.721 176.600 0.052 0.000 1.049 157 K CA 0.867 57.191 56.287 0.061 0.000 0.945 157 K CB 0.301 32.877 32.500 0.127 0.000 0.724 157 K HN 0.483 nan 8.250 nan 0.000 0.440 158 I N 1.438 122.018 120.570 0.018 0.000 2.404 158 I HA 0.146 4.315 4.170 -0.001 0.000 0.293 158 I C -0.483 175.614 176.117 -0.035 0.000 0.992 158 I CA -0.665 60.590 61.300 -0.074 0.000 1.149 158 I CB 1.778 39.573 38.000 -0.342 0.000 1.315 158 I HN -0.085 nan 8.210 nan 0.000 0.446 159 K N 5.015 125.422 120.400 0.012 0.000 2.206 159 K HA 0.507 4.826 4.320 -0.001 0.000 0.264 159 K C -1.061 175.572 176.600 0.054 0.000 0.967 159 K CA -0.756 55.548 56.287 0.028 0.000 0.844 159 K CB 2.375 34.902 32.500 0.046 0.000 1.099 159 K HN 0.277 nan 8.250 nan 0.000 0.441 160 V N 4.272 124.204 119.914 0.030 0.000 2.427 160 V HA 0.001 4.120 4.120 -0.001 0.000 0.268 160 V C 1.091 177.211 176.094 0.044 0.000 1.046 160 V CA -0.161 62.161 62.300 0.037 0.000 0.970 160 V CB 0.898 32.713 31.823 -0.013 0.000 1.001 160 V HN 0.701 nan 8.190 nan 0.000 0.476 161 V N 2.055 122.019 119.914 0.084 0.000 3.621 161 V HA 0.711 4.830 4.120 -0.001 0.000 0.285 161 V C 0.704 176.876 176.094 0.130 0.000 1.346 161 V CA 0.669 63.031 62.300 0.105 0.000 1.104 161 V CB -0.054 31.848 31.823 0.132 0.000 0.913 161 V HN 0.891 nan 8.190 nan 0.000 0.432 162 G N -0.229 108.593 108.800 0.035 0.000 2.616 162 G HA2 0.504 4.464 3.960 -0.001 0.000 0.294 162 G HA3 0.504 4.464 3.960 -0.001 0.000 0.294 162 G C -2.529 171.963 174.900 -0.680 0.000 1.489 162 G CA 0.080 45.132 45.100 -0.080 0.000 0.836 162 G HN 0.187 nan 8.290 nan 0.000 0.527 163 D N 0.113 120.165 120.400 -0.580 0.000 2.318 163 D HA 0.343 4.983 4.640 -0.001 0.000 0.233 163 D C -0.638 175.466 176.300 -0.327 0.000 1.348 163 D CA -0.252 53.411 54.000 -0.562 0.000 0.983 163 D CB 1.077 41.713 40.800 -0.274 0.000 1.416 163 D HN 0.230 nan 8.370 nan 0.000 0.558 164 Q N 1.775 121.342 119.800 -0.388 0.000 2.451 164 Q HA 0.484 4.823 4.340 -0.001 0.000 0.281 164 Q C -0.960 174.911 176.000 -0.215 0.000 1.099 164 Q CA -0.581 55.180 55.803 -0.069 0.000 0.806 164 Q CB 1.917 30.744 28.738 0.149 0.000 1.419 164 Q HN 0.402 nan 8.270 nan 0.000 0.427 165 W N 0.419 121.692 121.300 -0.046 0.000 2.529 165 W HA 0.505 5.164 4.660 -0.001 0.000 0.321 165 W C -0.347 176.117 176.519 -0.093 0.000 1.047 165 W CA -0.618 56.669 57.345 -0.096 0.000 1.216 165 W CB 1.323 30.714 29.460 -0.114 0.000 1.357 165 W HN 0.143 nan 8.180 nan 0.000 0.489 166 V N 3.083 123.010 119.914 0.021 0.000 2.389 166 V HA 0.007 4.126 4.120 -0.001 0.000 0.264 166 V C 0.072 176.151 176.094 -0.025 0.000 1.049 166 V CA -0.604 61.696 62.300 -0.001 0.000 0.932 166 V CB 0.240 32.060 31.823 -0.005 0.000 1.011 166 V HN 0.452 nan 8.190 nan 0.000 0.475 167 D N 4.309 124.738 120.400 0.048 0.000 2.487 167 D HA 0.359 4.999 4.640 -0.001 0.000 0.243 167 D C 1.306 177.677 176.300 0.120 0.000 1.154 167 D CA 1.787 55.831 54.000 0.073 0.000 0.876 167 D CB 0.648 41.502 40.800 0.089 0.000 1.161 167 D HN 0.944 nan 8.370 nan 0.000 0.478 168 G N 3.157 112.068 108.800 0.186 0.000 2.180 168 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 168 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 168 G C 0.506 175.664 174.900 0.430 0.000 0.989 168 G CA 0.312 45.609 45.100 0.329 0.000 0.692 168 G HN 0.841 nan 8.290 nan 0.000 0.526 169 W N -3.039 118.392 121.300 0.217 0.000 4.849 169 W HA -0.158 4.501 4.660 -0.001 0.000 0.358 169 W C 0.843 177.452 176.519 0.150 0.000 1.331 169 W CA 0.372 57.833 57.345 0.194 0.000 0.844 169 W CB -1.556 28.040 29.460 0.228 0.000 2.434 169 W HN 0.555 nan 8.180 nan 0.000 1.458 170 L N 1.330 122.729 121.223 0.294 0.000 2.275 170 L HA 0.390 4.729 4.340 -0.001 0.000 0.288 170 L C -0.818 176.147 176.870 0.160 0.000 1.046 170 L CA -1.991 52.977 54.840 0.213 0.000 0.805 170 L CB 1.001 43.159 42.059 0.166 0.000 1.193 170 L HN -0.369 nan 8.230 nan 0.000 0.426 171 P HA -0.226 nan 4.420 nan 0.000 0.216 171 P C 1.070 178.412 177.300 0.071 0.000 1.157 171 P CA 1.139 64.296 63.100 0.096 0.000 0.880 171 P CB 0.389 32.134 31.700 0.076 0.000 0.791 172 E N -0.548 119.693 120.200 0.067 0.000 2.085 172 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 172 E C 1.825 178.455 176.600 0.050 0.000 0.994 172 E CA 1.464 57.894 56.400 0.050 0.000 0.801 172 E CB -0.868 28.860 29.700 0.047 0.000 0.743 172 E HN 0.095 nan 8.360 nan 0.000 0.453 173 N N 0.242 118.982 118.700 0.067 0.000 2.084 173 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 173 N C 1.621 177.165 175.510 0.057 0.000 1.030 173 N CA 1.610 54.699 53.050 0.065 0.000 0.849 173 N CB -0.711 37.824 38.487 0.080 0.000 1.012 173 N HN 0.303 nan 8.380 nan 0.000 0.423 174 A N 1.613 124.472 122.820 0.064 0.000 1.933 174 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 174 A C 2.264 179.856 177.584 0.014 0.000 1.175 174 A CA 0.792 52.859 52.037 0.051 0.000 0.628 174 A CB -0.691 18.350 19.000 0.068 0.000 0.814 174 A HN 0.287 nan 8.150 nan 0.000 0.444 175 L N -1.151 120.080 121.223 0.014 0.000 1.994 175 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 175 L C 2.402 179.260 176.870 -0.019 0.000 1.071 175 L CA 2.148 56.983 54.840 -0.008 0.000 0.745 175 L CB -0.360 41.701 42.059 0.003 0.000 0.892 175 L HN 0.224 nan 8.230 nan 0.000 0.431 176 K N 0.288 120.688 120.400 -0.001 0.000 2.063 176 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 176 K C 1.855 178.447 176.600 -0.013 0.000 1.048 176 K CA 1.443 57.728 56.287 -0.002 0.000 0.928 176 K CB -0.556 31.953 32.500 0.016 0.000 0.713 176 K HN 0.326 nan 8.250 nan 0.000 0.442 177 I N -0.246 120.322 120.570 -0.003 0.000 2.142 177 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 177 I C 2.260 178.302 176.117 -0.124 0.000 1.078 177 I CA 1.154 62.452 61.300 -0.003 0.000 1.343 177 I CB -0.165 37.877 38.000 0.070 0.000 1.046 177 I HN 0.122 nan 8.210 nan 0.000 0.405 178 M N 0.660 120.157 119.600 -0.173 0.000 2.132 178 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 178 M C 2.053 178.229 176.300 -0.206 0.000 1.065 178 M CA 1.800 56.924 55.300 -0.293 0.000 1.122 178 M CB -0.402 32.065 32.600 -0.222 0.000 1.365 178 M HN 0.091 nan 8.290 nan 0.000 0.411 179 E N -0.325 119.804 120.200 -0.118 0.000 2.049 179 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 179 E C 1.814 178.366 176.600 -0.080 0.000 1.007 179 E CA 1.508 57.859 56.400 -0.083 0.000 0.809 179 E CB -0.330 29.341 29.700 -0.049 0.000 0.749 179 E HN 0.613 nan 8.360 nan 0.000 0.450 180 N N 0.184 118.841 118.700 -0.070 0.000 2.216 180 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 180 N C 1.835 177.308 175.510 -0.061 0.000 1.017 180 N CA 0.945 53.968 53.050 -0.045 0.000 0.861 180 N CB -0.064 38.415 38.487 -0.014 0.000 0.986 180 N HN 0.079 nan 8.380 nan 0.000 0.428 181 A N 1.760 124.502 122.820 -0.130 0.000 1.902 181 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 181 A C 2.381 179.881 177.584 -0.140 0.000 1.181 181 A CA 0.945 52.883 52.037 -0.165 0.000 0.623 181 A CB -0.745 17.937 19.000 -0.529 0.000 0.818 181 A HN 0.150 nan 8.150 nan 0.000 0.443 182 L N -0.854 120.269 121.223 -0.166 0.000 2.017 182 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 182 L C 2.856 179.691 176.870 -0.059 0.000 1.073 182 L CA 1.887 56.661 54.840 -0.109 0.000 0.745 182 L CB -0.986 41.008 42.059 -0.109 0.000 0.894 182 L HN 0.344 nan 8.230 nan 0.000 0.432 183 T N -0.102 114.421 114.554 -0.051 0.000 2.665 183 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 183 T C 1.917 176.608 174.700 -0.014 0.000 1.035 183 T CA 1.523 63.606 62.100 -0.028 0.000 1.151 183 T CB -0.334 68.520 68.868 -0.023 0.000 0.862 183 T HN 0.468 nan 8.240 nan 0.000 0.438 184 A N 1.367 124.181 122.820 -0.009 0.000 2.070 184 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 184 A C 1.846 179.440 177.584 0.016 0.000 1.159 184 A CA 1.433 53.477 52.037 0.010 0.000 0.656 184 A CB -0.483 18.532 19.000 0.026 0.000 0.800 184 A HN 0.577 nan 8.150 nan 0.000 0.453 185 N N -0.855 117.850 118.700 0.009 0.000 2.203 185 N HA 0.068 4.807 4.740 -0.001 0.000 0.207 185 N C 0.108 175.622 175.510 0.007 0.000 1.130 185 N CA 0.171 53.232 53.050 0.017 0.000 0.861 185 N CB 0.255 38.759 38.487 0.028 0.000 1.005 185 N HN 0.393 nan 8.380 nan 0.000 0.507 186 N N 1.892 120.591 118.700 -0.002 0.000 2.725 186 N HA -0.255 4.484 4.740 -0.001 0.000 0.251 186 N C -0.819 174.685 175.510 -0.009 0.000 1.031 186 N CA 0.670 53.718 53.050 -0.004 0.000 0.720 186 N CB -1.282 37.206 38.487 0.002 0.000 0.930 186 N HN 0.264 nan 8.380 nan 0.000 0.543 187 N N -2.146 116.543 118.700 -0.020 0.000 2.732 187 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 187 N C -1.036 174.463 175.510 -0.018 0.000 1.097 187 N CA 1.275 54.308 53.050 -0.027 0.000 0.812 187 N CB -0.615 37.856 38.487 -0.026 0.000 1.148 187 N HN 0.576 nan 8.380 nan 0.000 0.572 188 K N 0.921 121.319 120.400 -0.004 0.000 2.307 188 K HA 0.309 4.628 4.320 -0.001 0.000 0.240 188 K C 0.365 176.975 176.600 0.018 0.000 1.214 188 K CA 0.170 56.463 56.287 0.009 0.000 1.149 188 K CB -0.009 32.503 32.500 0.019 0.000 1.668 188 K HN 0.358 nan 8.250 nan 0.000 0.314 189 I N 0.776 121.345 120.570 -0.002 0.000 2.466 189 I HA 0.158 4.327 4.170 -0.001 0.000 0.289 189 I C 0.495 176.592 176.117 -0.033 0.000 1.026 189 I CA -0.506 60.793 61.300 -0.001 0.000 1.078 189 I CB 1.990 39.974 38.000 -0.026 0.000 1.249 189 I HN 0.171 nan 8.210 nan 0.000 0.429 190 D N 4.462 124.840 120.400 -0.037 0.000 2.338 190 D HA 0.238 4.878 4.640 -0.001 0.000 0.208 190 D C 0.484 176.667 176.300 -0.195 0.000 0.997 190 D CA 0.592 54.551 54.000 -0.069 0.000 0.880 190 D CB 1.216 42.018 40.800 0.004 0.000 0.980 190 D HN 0.570 nan 8.370 nan 0.000 0.509 191 A N 0.496 123.096 122.820 -0.366 0.000 2.520 191 A HA 0.535 4.854 4.320 -0.001 0.000 0.298 191 A C -1.205 176.130 177.584 -0.415 0.000 1.051 191 A CA -0.539 51.169 52.037 -0.550 0.000 0.690 191 A CB 1.950 20.284 19.000 -1.110 0.000 1.281 191 A HN -0.102 nan 8.150 nan 0.000 0.402 192 V N 2.154 121.925 119.914 -0.238 0.000 2.384 192 V HA 0.332 4.451 4.120 -0.001 0.000 0.287 192 V C -0.148 175.909 176.094 -0.062 0.000 1.020 192 V CA -0.491 61.770 62.300 -0.066 0.000 0.850 192 V CB 1.584 33.397 31.823 -0.017 0.000 0.987 192 V HN 0.670 nan 8.190 nan 0.000 0.436 193 V N 5.119 125.027 119.914 -0.011 0.000 2.162 193 V HA 0.441 4.560 4.120 -0.001 0.000 0.255 193 V C 0.878 176.970 176.094 -0.003 0.000 1.304 193 V CA -0.252 62.045 62.300 -0.006 0.000 1.198 193 V CB 0.232 32.070 31.823 0.024 0.000 1.333 193 V HN 0.902 nan 8.190 nan 0.000 0.493 194 A N 2.750 125.576 122.820 0.011 0.000 2.316 194 A HA 0.574 4.893 4.320 -0.001 0.000 0.284 194 A C 1.139 178.753 177.584 0.049 0.000 1.115 194 A CA -0.234 51.826 52.037 0.038 0.000 0.812 194 A CB 0.773 19.802 19.000 0.048 0.000 1.064 194 A HN 0.574 nan 8.150 nan 0.000 0.489 195 S N 0.720 116.500 115.700 0.133 0.000 2.535 195 S HA 0.065 4.535 4.470 -0.001 0.000 0.214 195 S C 0.483 175.186 174.600 0.172 0.000 0.980 195 S CA 0.352 58.672 58.200 0.199 0.000 0.907 195 S CB -0.350 63.096 63.200 0.411 0.000 0.790 195 S HN 0.948 nan 8.310 nan 0.000 0.510 196 N N -0.238 118.581 118.700 0.198 0.000 2.927 196 N HA 0.201 4.940 4.740 -0.001 0.000 0.248 196 N C -0.821 174.705 175.510 0.026 0.000 1.443 196 N CA -0.481 52.569 53.050 0.000 0.000 0.870 196 N CB 0.254 38.620 38.487 -0.202 0.000 1.444 196 N HN -0.343 nan 8.380 nan 0.000 0.519 197 D N 0.361 120.740 120.400 -0.036 0.000 2.117 197 D HA 0.023 4.663 4.640 -0.001 0.000 0.198 197 D C 1.733 178.046 176.300 0.022 0.000 0.982 197 D CA 2.136 56.129 54.000 -0.013 0.000 0.828 197 D CB -0.448 40.335 40.800 -0.027 0.000 0.967 197 D HN 0.679 nan 8.370 nan 0.000 0.464 198 A N 0.594 123.435 122.820 0.034 0.000 1.883 198 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 198 A C 2.380 180.028 177.584 0.107 0.000 1.186 198 A CA 2.957 55.035 52.037 0.067 0.000 0.624 198 A CB -1.167 17.884 19.000 0.084 0.000 0.822 198 A HN 0.405 nan 8.150 nan 0.000 0.444 199 T N -2.118 112.539 114.554 0.171 0.000 2.821 199 T HA 0.085 4.434 4.350 -0.001 0.000 0.267 199 T C 1.970 176.725 174.700 0.091 0.000 1.046 199 T CA 1.670 63.866 62.100 0.160 0.000 1.139 199 T CB -0.675 68.329 68.868 0.227 0.000 0.871 199 T HN 0.622 nan 8.240 nan 0.000 0.454 200 A N 2.005 124.869 122.820 0.073 0.000 1.908 200 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 200 A C 2.758 180.350 177.584 0.014 0.000 1.181 200 A CA 1.891 53.947 52.037 0.031 0.000 0.627 200 A CB -1.736 17.272 19.000 0.013 0.000 0.818 200 A HN 0.640 nan 8.150 nan 0.000 0.445 201 G N -0.624 108.188 108.800 0.019 0.000 2.469 201 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.219 201 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.219 201 G C 1.539 176.444 174.900 0.007 0.000 1.150 201 G CA 1.360 46.465 45.100 0.008 0.000 0.763 201 G HN 0.749 nan 8.290 nan 0.000 0.561 202 G N 0.991 109.804 108.800 0.022 0.000 2.418 202 G HA2 0.059 4.018 3.960 -0.001 0.000 0.217 202 G HA3 0.059 4.018 3.960 -0.001 0.000 0.217 202 G C 2.060 176.955 174.900 -0.008 0.000 1.158 202 G CA 1.532 46.641 45.100 0.015 0.000 0.771 202 G HN 0.662 nan 8.290 nan 0.000 0.545 203 A N 0.783 123.595 122.820 -0.013 0.000 1.902 203 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 203 A C 2.394 179.945 177.584 -0.054 0.000 1.181 203 A CA 1.319 53.328 52.037 -0.047 0.000 0.623 203 A CB -0.380 18.594 19.000 -0.043 0.000 0.818 203 A HN 0.364 nan 8.150 nan 0.000 0.443 204 I N -0.540 120.008 120.570 -0.038 0.000 2.286 204 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 204 I C 2.763 178.859 176.117 -0.036 0.000 1.115 204 I CA 1.767 63.044 61.300 -0.039 0.000 1.392 204 I CB -0.304 37.678 38.000 -0.031 0.000 1.065 204 I HN 0.524 nan 8.210 nan 0.000 0.418 205 Q N 0.981 120.764 119.800 -0.029 0.000 2.096 205 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 205 Q C 2.344 178.324 176.000 -0.034 0.000 0.982 205 Q CA 2.046 57.833 55.803 -0.026 0.000 0.850 205 Q CB -0.121 28.607 28.738 -0.017 0.000 0.901 205 Q HN 0.570 nan 8.270 nan 0.000 0.422 206 A N 0.605 123.399 122.820 -0.044 0.000 1.902 206 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 206 A C 2.042 179.589 177.584 -0.061 0.000 1.181 206 A CA 1.243 53.246 52.037 -0.056 0.000 0.623 206 A CB -0.683 18.270 19.000 -0.078 0.000 0.818 206 A HN 0.445 nan 8.150 nan 0.000 0.443 207 L N -0.859 120.325 121.223 -0.065 0.000 2.046 207 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 207 L C 2.900 179.742 176.870 -0.047 0.000 1.077 207 L CA 1.452 56.255 54.840 -0.062 0.000 0.747 207 L CB -0.529 41.491 42.059 -0.064 0.000 0.896 207 L HN 0.479 nan 8.230 nan 0.000 0.432 208 S N -0.059 115.617 115.700 -0.040 0.000 2.365 208 S HA -0.246 4.223 4.470 -0.001 0.000 0.225 208 S C 2.079 176.662 174.600 -0.030 0.000 1.039 208 S CA 1.416 59.597 58.200 -0.033 0.000 1.033 208 S CB -0.201 62.982 63.200 -0.029 0.000 0.887 208 S HN 0.455 nan 8.310 nan 0.000 0.447 209 A N 0.139 122.940 122.820 -0.031 0.000 2.178 209 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 209 A C 1.926 179.493 177.584 -0.027 0.000 1.157 209 A CA 1.125 53.146 52.037 -0.027 0.000 0.689 209 A CB -0.239 18.745 19.000 -0.027 0.000 0.787 209 A HN 0.563 nan 8.150 nan 0.000 0.465 210 Q N -1.783 117.998 119.800 -0.032 0.000 2.247 210 Q HA 0.216 4.555 4.340 -0.001 0.000 0.211 210 Q C 0.997 176.981 176.000 -0.028 0.000 0.861 210 Q CA 0.628 56.413 55.803 -0.031 0.000 0.949 210 Q CB 0.365 29.080 28.738 -0.038 0.000 1.115 210 Q HN 0.919 nan 8.270 nan 0.000 0.507 211 G N 1.549 110.333 108.800 -0.027 0.000 2.176 211 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.252 211 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.252 211 G C 0.507 175.391 174.900 -0.027 0.000 1.024 211 G CA 0.509 45.594 45.100 -0.024 0.000 0.755 211 G HN 0.393 nan 8.290 nan 0.000 0.507 212 L N 0.201 121.404 121.223 -0.033 0.000 2.693 212 L HA 0.328 4.668 4.340 -0.001 0.000 0.235 212 L C 1.603 178.450 176.870 -0.040 0.000 1.127 212 L CA 0.223 55.041 54.840 -0.037 0.000 0.914 212 L CB 0.616 42.648 42.059 -0.045 0.000 1.193 212 L HN 0.263 nan 8.230 nan 0.000 0.502 213 S N 0.446 116.124 115.700 -0.037 0.000 2.515 213 S HA 0.326 4.795 4.470 -0.001 0.000 0.285 213 S C 1.213 175.793 174.600 -0.032 0.000 1.265 213 S CA 0.939 59.118 58.200 -0.036 0.000 1.079 213 S CB 0.340 63.521 63.200 -0.032 0.000 0.877 213 S HN 0.641 nan 8.310 nan 0.000 0.493 214 G N 4.792 113.571 108.800 -0.035 0.000 2.258 214 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.233 214 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.233 214 G C 0.750 175.631 174.900 -0.032 0.000 1.006 214 G CA 0.444 45.526 45.100 -0.031 0.000 0.620 214 G HN 0.651 nan 8.290 nan 0.000 0.511 215 K N -0.275 120.105 120.400 -0.034 0.000 2.354 215 K HA 0.485 4.804 4.320 -0.001 0.000 0.194 215 K C 0.229 176.804 176.600 -0.043 0.000 1.038 215 K CA 0.514 56.781 56.287 -0.033 0.000 1.052 215 K CB 1.475 33.958 32.500 -0.028 0.000 0.861 215 K HN 0.261 nan 8.250 nan 0.000 0.535 216 V N 1.667 121.548 119.914 -0.055 0.000 2.487 216 V HA 0.424 4.543 4.120 -0.001 0.000 0.298 216 V C -0.308 175.734 176.094 -0.086 0.000 1.028 216 V CA -1.301 60.953 62.300 -0.076 0.000 0.860 216 V CB 1.392 33.166 31.823 -0.082 0.000 0.991 216 V HN 0.151 nan 8.190 nan 0.000 0.427 217 A N 5.594 128.348 122.820 -0.111 0.000 2.388 217 A HA 0.806 5.125 4.320 -0.001 0.000 0.257 217 A C -0.478 177.026 177.584 -0.134 0.000 1.095 217 A CA -0.068 51.901 52.037 -0.113 0.000 0.791 217 A CB 0.339 19.266 19.000 -0.123 0.000 1.029 217 A HN 0.977 nan 8.150 nan 0.000 0.489 218 I N 1.427 121.940 120.570 -0.096 0.000 2.710 218 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 218 I C 0.084 176.167 176.117 -0.057 0.000 1.318 218 I CA -0.251 61.001 61.300 -0.081 0.000 1.045 218 I CB 2.023 39.985 38.000 -0.063 0.000 1.307 218 I HN 0.837 nan 8.210 nan 0.000 0.424 219 S N 4.982 120.653 115.700 -0.049 0.000 2.707 219 S HA 0.987 5.457 4.470 -0.001 0.000 0.276 219 S C -0.053 174.525 174.600 -0.037 0.000 1.179 219 S CA 0.006 58.181 58.200 -0.042 0.000 0.992 219 S CB 1.858 65.036 63.200 -0.037 0.000 1.030 219 S HN 1.005 nan 8.310 nan 0.000 0.554 220 G N -0.948 107.819 108.800 -0.054 0.000 2.682 220 G HA2 0.602 4.562 3.960 -0.001 0.000 0.303 220 G HA3 0.602 4.562 3.960 -0.001 0.000 0.303 220 G C -1.983 172.845 174.900 -0.119 0.000 1.341 220 G CA -0.718 44.345 45.100 -0.062 0.000 0.784 220 G HN 0.869 nan 8.290 nan 0.000 0.497 221 Q N -1.168 118.548 119.800 -0.139 0.000 2.479 221 Q HA 0.474 4.813 4.340 -0.001 0.000 0.276 221 Q C -1.268 174.620 176.000 -0.186 0.000 0.989 221 Q CA -0.280 55.393 55.803 -0.217 0.000 0.864 221 Q CB 1.824 30.340 28.738 -0.370 0.000 1.444 221 Q HN 0.515 nan 8.270 nan 0.000 0.388 222 D N 0.688 120.980 120.400 -0.181 0.000 1.952 222 D HA -0.150 4.489 4.640 -0.001 0.000 0.175 222 D C -0.106 176.223 176.300 0.049 0.000 1.029 222 D CA 1.333 55.257 54.000 -0.127 0.000 1.041 222 D CB -1.227 39.479 40.800 -0.156 0.000 1.195 222 D HN 1.203 nan 8.370 nan 0.000 0.573 223 A N 0.582 123.440 122.820 0.063 0.000 2.610 223 A HA -0.208 4.111 4.320 -0.001 0.000 0.299 223 A C -0.159 177.643 177.584 0.364 0.000 1.487 223 A CA 1.449 53.589 52.037 0.172 0.000 0.743 223 A CB -1.388 17.685 19.000 0.122 0.000 1.070 223 A HN 0.298 nan 8.150 nan 0.000 0.439 224 D N -0.690 119.829 120.400 0.198 0.000 2.400 224 D HA 0.216 4.855 4.640 -0.001 0.000 0.238 224 D C 1.468 177.816 176.300 0.081 0.000 1.157 224 D CA 0.106 54.201 54.000 0.158 0.000 0.889 224 D CB 0.364 41.183 40.800 0.032 0.000 1.199 224 D HN 0.422 nan 8.370 nan 0.000 0.436 225 L N 2.736 123.879 121.223 -0.133 0.000 1.997 225 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 225 L C 2.048 178.785 176.870 -0.222 0.000 1.074 225 L CA 2.412 56.958 54.840 -0.490 0.000 0.763 225 L CB -0.857 40.883 42.059 -0.532 0.000 0.890 225 L HN 0.526 nan 8.230 nan 0.000 0.434 226 A N -0.965 121.780 122.820 -0.125 0.000 1.972 226 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 226 A C 2.317 179.866 177.584 -0.057 0.000 1.169 226 A CA 1.464 53.452 52.037 -0.081 0.000 0.635 226 A CB -1.464 17.504 19.000 -0.053 0.000 0.810 226 A HN 0.560 nan 8.150 nan 0.000 0.446 227 G N 0.187 108.963 108.800 -0.039 0.000 2.421 227 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 227 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 227 G C 1.413 176.297 174.900 -0.027 0.000 1.171 227 G CA 1.073 46.159 45.100 -0.023 0.000 0.775 227 G HN 0.343 nan 8.290 nan 0.000 0.543 228 I N 1.146 121.702 120.570 -0.025 0.000 2.163 228 I HA -0.144 4.025 4.170 -0.001 0.000 0.243 228 I C 2.632 178.721 176.117 -0.047 0.000 1.085 228 I CA 1.402 62.687 61.300 -0.025 0.000 1.347 228 I CB -0.936 37.062 38.000 -0.003 0.000 1.044 228 I HN 0.222 nan 8.210 nan 0.000 0.408 229 K N 0.163 120.520 120.400 -0.071 0.000 2.147 229 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 229 K C 2.224 178.797 176.600 -0.047 0.000 1.049 229 K CA 1.039 57.288 56.287 -0.064 0.000 0.936 229 K CB -0.126 32.328 32.500 -0.077 0.000 0.722 229 K HN 0.281 nan 8.250 nan 0.000 0.446 230 R N 0.504 120.978 120.500 -0.043 0.000 2.092 230 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 230 R C 2.267 178.548 176.300 -0.032 0.000 1.119 230 R CA 1.050 57.129 56.100 -0.035 0.000 0.970 230 R CB -0.254 30.027 30.300 -0.032 0.000 0.864 230 R HN 0.195 nan 8.270 nan 0.000 0.440 231 I N 0.517 121.069 120.570 -0.031 0.000 2.202 231 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 231 I C 2.592 178.694 176.117 -0.026 0.000 1.091 231 I CA 1.203 62.486 61.300 -0.028 0.000 1.368 231 I CB -0.384 37.601 38.000 -0.025 0.000 1.058 231 I HN 0.160 nan 8.210 nan 0.000 0.410 232 A N 0.657 123.461 122.820 -0.028 0.000 1.948 232 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 232 A C 2.373 179.943 177.584 -0.025 0.000 1.177 232 A CA 2.046 54.067 52.037 -0.026 0.000 0.636 232 A CB -0.791 18.192 19.000 -0.029 0.000 0.815 232 A HN 0.462 nan 8.150 nan 0.000 0.449 233 A N -2.181 120.623 122.820 -0.027 0.000 2.208 233 A HA 0.408 4.728 4.320 -0.001 0.000 0.209 233 A C 1.785 179.355 177.584 -0.024 0.000 1.161 233 A CA 1.229 53.251 52.037 -0.025 0.000 0.782 233 A CB -0.834 18.149 19.000 -0.027 0.000 0.816 233 A HN 1.968 nan 8.150 nan 0.000 0.477 234 G N -2.294 106.491 108.800 -0.024 0.000 2.132 234 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.234 234 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.234 234 G C 0.726 175.609 174.900 -0.027 0.000 0.989 234 G CA 0.889 45.974 45.100 -0.024 0.000 0.676 234 G HN 0.440 nan 8.290 nan 0.000 0.522 235 T N -1.171 113.365 114.554 -0.029 0.000 3.023 235 T HA 0.294 4.643 4.350 -0.001 0.000 0.249 235 T C 0.924 175.603 174.700 -0.034 0.000 1.050 235 T CA 1.408 63.489 62.100 -0.031 0.000 1.088 235 T CB 0.170 69.020 68.868 -0.030 0.000 0.946 235 T HN 0.532 nan 8.240 nan 0.000 0.480 236 Q N 0.083 119.863 119.800 -0.033 0.000 2.342 236 Q HA 0.369 4.708 4.340 -0.001 0.000 0.267 236 Q C 0.377 176.357 176.000 -0.034 0.000 1.038 236 Q CA -0.340 55.442 55.803 -0.034 0.000 0.832 236 Q CB 1.838 30.557 28.738 -0.031 0.000 1.323 236 Q HN 0.041 nan 8.270 nan 0.000 0.448 237 T N 2.642 117.173 114.554 -0.038 0.000 2.851 237 T HA 0.063 4.412 4.350 -0.001 0.000 0.262 237 T C 0.102 174.784 174.700 -0.030 0.000 1.043 237 T CA 1.302 63.381 62.100 -0.035 0.000 1.140 237 T CB 0.003 68.846 68.868 -0.041 0.000 0.872 237 T HN 0.690 nan 8.240 nan 0.000 0.446 238 M N -1.301 118.279 119.600 -0.033 0.000 2.895 238 M HA 0.634 5.113 4.480 -0.001 0.000 0.271 238 M C -1.047 175.231 176.300 -0.037 0.000 1.174 238 M CA -0.883 54.398 55.300 -0.031 0.000 0.816 238 M CB 1.729 34.311 32.600 -0.029 0.000 1.647 238 M HN -0.190 nan 8.290 nan 0.000 0.506 239 T N -0.164 114.367 114.554 -0.038 0.000 2.883 239 T HA 0.853 5.202 4.350 -0.001 0.000 0.296 239 T C -1.773 172.890 174.700 -0.062 0.000 1.117 239 T CA -0.620 61.449 62.100 -0.052 0.000 1.006 239 T CB 1.801 70.647 68.868 -0.036 0.000 1.191 239 T HN 0.788 nan 8.240 nan 0.000 0.508 240 V N 4.149 124.000 119.914 -0.105 0.000 2.328 240 V HA 0.368 4.487 4.120 -0.001 0.000 0.278 240 V C -0.760 175.247 176.094 -0.144 0.000 1.021 240 V CA -0.874 61.348 62.300 -0.129 0.000 0.838 240 V CB 0.491 32.200 31.823 -0.190 0.000 0.999 240 V HN 0.812 nan 8.190 nan 0.000 0.447 241 Y N 6.048 126.191 120.300 -0.261 0.000 2.359 241 Y HA 0.418 4.968 4.550 -0.001 0.000 0.334 241 Y C 0.280 175.892 175.900 -0.481 0.000 1.058 241 Y CA -0.968 56.919 58.100 -0.355 0.000 1.244 241 Y CB 0.639 38.919 38.460 -0.301 0.000 1.187 241 Y HN 0.546 nan 8.280 nan 0.000 0.510 242 K N 8.649 128.489 120.400 -0.933 0.000 2.507 242 K HA 0.326 4.645 4.320 -0.001 0.000 0.253 242 K C -2.895 173.039 176.600 -1.110 0.000 0.969 242 K CA -1.933 53.531 56.287 -1.372 0.000 0.908 242 K CB 1.474 32.966 32.500 -1.680 0.000 1.127 242 K HN 0.424 nan 8.250 nan 0.000 0.437 243 P HA 0.036 nan 4.420 nan 0.000 0.264 243 P C 0.771 178.046 177.300 -0.043 0.000 1.229 243 P CA -0.231 62.519 63.100 -0.583 0.000 0.780 243 P CB 0.291 31.755 31.700 -0.394 0.000 0.808 244 I N 2.050 122.630 120.570 0.016 0.000 2.226 244 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 244 I C 1.901 178.143 176.117 0.208 0.000 1.100 244 I CA 1.643 63.065 61.300 0.203 0.000 1.374 244 I CB -1.946 36.231 38.000 0.295 0.000 1.057 244 I HN 0.258 nan 8.210 nan 0.000 0.413 245 T N 2.032 116.694 114.554 0.180 0.000 2.624 245 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 245 T C 2.184 176.945 174.700 0.101 0.000 1.041 245 T CA 1.429 63.614 62.100 0.141 0.000 1.159 245 T CB -0.555 68.386 68.868 0.123 0.000 0.863 245 T HN 0.241 nan 8.240 nan 0.000 0.434 246 L N 0.004 121.270 121.223 0.071 0.000 1.989 246 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 246 L C 2.527 179.396 176.870 -0.002 0.000 1.071 246 L CA 1.262 56.113 54.840 0.019 0.000 0.749 246 L CB -0.514 41.540 42.059 -0.008 0.000 0.890 246 L HN 0.251 nan 8.230 nan 0.000 0.431 247 L N -0.165 121.069 121.223 0.019 0.000 1.994 247 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 247 L C 2.529 179.469 176.870 0.116 0.000 1.071 247 L CA 2.197 57.008 54.840 -0.049 0.000 0.745 247 L CB -0.698 41.350 42.059 -0.017 0.000 0.892 247 L HN 0.150 nan 8.230 nan 0.000 0.431 248 A N -0.683 122.299 122.820 0.271 0.000 1.897 248 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 248 A C 2.105 179.844 177.584 0.258 0.000 1.181 248 A CA 1.764 54.062 52.037 0.434 0.000 0.620 248 A CB -0.978 18.269 19.000 0.411 0.000 0.821 248 A HN 0.674 nan 8.150 nan 0.000 0.443 249 N N -0.574 118.199 118.700 0.121 0.000 2.069 249 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 249 N C 1.668 177.178 175.510 0.001 0.000 1.031 249 N CA 1.943 55.008 53.050 0.024 0.000 0.852 249 N CB -0.248 38.247 38.487 0.013 0.000 1.018 249 N HN 0.458 nan 8.380 nan 0.000 0.423 250 T N 0.516 115.077 114.554 0.012 0.000 2.746 250 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 250 T C 2.038 176.742 174.700 0.007 0.000 1.039 250 T CA 1.130 63.217 62.100 -0.021 0.000 1.142 250 T CB -0.357 68.477 68.868 -0.056 0.000 0.866 250 T HN 0.324 nan 8.240 nan 0.000 0.444 251 A N 1.654 124.544 122.820 0.116 0.000 1.908 251 A HA 0.110 4.430 4.320 -0.001 0.000 0.218 251 A C 2.678 180.426 177.584 0.273 0.000 1.181 251 A CA 1.908 54.104 52.037 0.265 0.000 0.627 251 A CB -1.212 18.132 19.000 0.573 0.000 0.818 251 A HN 0.511 nan 8.150 nan 0.000 0.445 252 A N -0.129 122.723 122.820 0.053 0.000 1.865 252 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 252 A C 1.907 179.372 177.584 -0.198 0.000 1.191 252 A CA 1.863 53.650 52.037 -0.417 0.000 0.623 252 A CB -0.712 17.909 19.000 -0.633 0.000 0.826 252 A HN 0.643 nan 8.150 nan 0.000 0.444 253 E N -0.368 119.754 120.200 -0.131 0.000 2.070 253 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 253 E C 1.917 178.451 176.600 -0.110 0.000 1.004 253 E CA 1.552 57.887 56.400 -0.109 0.000 0.805 253 E CB -0.385 29.261 29.700 -0.090 0.000 0.744 253 E HN 0.718 nan 8.360 nan 0.000 0.451 254 I N 1.035 121.533 120.570 -0.120 0.000 2.226 254 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 254 I C 2.568 178.613 176.117 -0.120 0.000 1.100 254 I CA 1.010 62.188 61.300 -0.202 0.000 1.374 254 I CB -0.377 37.420 38.000 -0.339 0.000 1.057 254 I HN 0.105 nan 8.210 nan 0.000 0.413 255 A N 0.450 123.268 122.820 -0.003 0.000 1.883 255 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 255 A C 2.441 180.033 177.584 0.012 0.000 1.186 255 A CA 1.937 54.017 52.037 0.072 0.000 0.624 255 A CB -0.977 18.176 19.000 0.255 0.000 0.822 255 A HN 0.246 nan 8.150 nan 0.000 0.444 256 V N -0.048 119.844 119.914 -0.036 0.000 2.307 256 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 256 V C 2.383 178.451 176.094 -0.044 0.000 1.045 256 V CA 2.193 64.466 62.300 -0.045 0.000 1.024 256 V CB -0.916 30.862 31.823 -0.075 0.000 0.651 256 V HN 0.632 nan 8.190 nan 0.000 0.449 257 E N 0.084 120.245 120.200 -0.065 0.000 2.070 257 E HA -0.256 4.093 4.350 -0.001 0.000 0.197 257 E C 2.234 178.805 176.600 -0.049 0.000 1.004 257 E CA 1.588 57.949 56.400 -0.066 0.000 0.805 257 E CB -0.264 29.377 29.700 -0.098 0.000 0.744 257 E HN 0.489 nan 8.360 nan 0.000 0.451 258 L N 0.134 121.327 121.223 -0.051 0.000 2.046 258 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 258 L C 2.605 179.478 176.870 0.006 0.000 1.077 258 L CA 1.179 56.009 54.840 -0.018 0.000 0.747 258 L CB -0.700 41.357 42.059 -0.003 0.000 0.896 258 L HN 0.262 nan 8.230 nan 0.000 0.432 259 G N -0.236 108.569 108.800 0.009 0.000 2.469 259 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 259 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 259 G C 1.255 176.159 174.900 0.008 0.000 1.136 259 G CA 0.771 45.881 45.100 0.016 0.000 0.759 259 G HN 0.349 nan 8.290 nan 0.000 0.562 260 N N 0.836 119.533 118.700 -0.004 0.000 2.314 260 N HA 0.098 4.837 4.740 -0.001 0.000 0.200 260 N C 1.591 177.100 175.510 -0.002 0.000 1.135 260 N CA 0.785 53.832 53.050 -0.005 0.000 0.835 260 N CB 0.271 38.749 38.487 -0.013 0.000 0.989 260 N HN 0.391 nan 8.380 nan 0.000 0.478 261 G N 1.161 109.963 108.800 0.003 0.000 2.179 261 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 261 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 261 G C 0.037 174.940 174.900 0.005 0.000 1.010 261 G CA 0.202 45.307 45.100 0.008 0.000 0.736 261 G HN 0.401 nan 8.290 nan 0.000 0.513 262 Q N -0.424 119.373 119.800 -0.005 0.000 2.260 262 Q HA 0.480 4.819 4.340 -0.001 0.000 0.238 262 Q C 0.197 176.194 176.000 -0.004 0.000 0.948 262 Q CA -0.473 55.325 55.803 -0.007 0.000 0.895 262 Q CB 1.168 29.893 28.738 -0.021 0.000 1.218 262 Q HN 0.459 nan 8.270 nan 0.000 0.470 263 E N 2.612 122.817 120.200 0.008 0.000 2.046 263 E HA 0.258 4.607 4.350 -0.001 0.000 0.279 263 E C -2.267 174.343 176.600 0.016 0.000 0.989 263 E CA -1.989 54.430 56.400 0.032 0.000 0.798 263 E CB 0.709 30.439 29.700 0.050 0.000 1.086 263 E HN 0.282 nan 8.360 nan 0.000 0.399 264 P HA 0.026 nan 4.420 nan 0.000 0.271 264 P C -1.145 176.183 177.300 0.047 0.000 1.233 264 P CA -0.327 62.703 63.100 -0.116 0.000 0.789 264 P CB 0.427 31.814 31.700 -0.523 0.000 0.951 265 K N 0.853 121.269 120.400 0.026 0.000 2.349 265 K HA 0.507 4.826 4.320 -0.001 0.000 0.289 265 K C -0.038 176.694 176.600 0.220 0.000 1.064 265 K CA -0.182 56.161 56.287 0.093 0.000 0.947 265 K CB -0.159 32.365 32.500 0.039 0.000 1.007 265 K HN 0.460 nan 8.250 nan 0.000 0.478 266 A N 2.861 125.811 122.820 0.217 0.000 2.305 266 A HA 0.307 4.626 4.320 -0.001 0.000 0.322 266 A C 0.319 177.945 177.584 0.070 0.000 1.187 266 A CA -0.676 51.469 52.037 0.180 0.000 0.825 266 A CB 0.523 19.578 19.000 0.091 0.000 1.164 266 A HN 0.610 nan 8.150 nan 0.000 0.498 267 D N 0.216 120.636 120.400 0.034 0.000 2.149 267 D HA 0.064 4.703 4.640 -0.001 0.000 0.201 267 D C 0.798 177.093 176.300 -0.008 0.000 0.972 267 D CA 2.135 56.138 54.000 0.006 0.000 0.835 267 D CB 0.390 41.183 40.800 -0.011 0.000 0.966 267 D HN 0.600 nan 8.370 nan 0.000 0.476 268 T N -2.147 112.389 114.554 -0.030 0.000 2.658 268 T HA 0.238 4.587 4.350 -0.001 0.000 0.305 268 T C -1.598 173.066 174.700 -0.060 0.000 1.551 268 T CA -0.517 61.564 62.100 -0.032 0.000 0.985 268 T CB 1.458 70.314 68.868 -0.019 0.000 1.731 268 T HN -0.215 nan 8.240 nan 0.000 0.486 269 T N 1.896 116.422 114.554 -0.046 0.000 2.797 269 T HA 0.758 5.107 4.350 -0.001 0.000 0.279 269 T C -1.079 173.593 174.700 -0.048 0.000 0.991 269 T CA -0.498 61.568 62.100 -0.058 0.000 0.979 269 T CB 0.229 69.072 68.868 -0.042 0.000 0.943 269 T HN 0.409 nan 8.240 nan 0.000 0.444 270 L N 4.728 125.914 121.223 -0.062 0.000 2.356 270 L HA 0.507 4.846 4.340 -0.001 0.000 0.277 270 L C 0.291 177.110 176.870 -0.085 0.000 0.996 270 L CA -0.996 53.806 54.840 -0.063 0.000 0.822 270 L CB 1.758 43.780 42.059 -0.062 0.000 1.256 270 L HN 0.538 nan 8.230 nan 0.000 0.413 271 N N 2.745 121.401 118.700 -0.072 0.000 2.458 271 N HA 0.029 4.768 4.740 -0.001 0.000 0.270 271 N C 0.088 175.541 175.510 -0.095 0.000 1.102 271 N CA -0.136 52.870 53.050 -0.072 0.000 0.967 271 N CB 1.066 39.521 38.487 -0.052 0.000 1.078 271 N HN 0.691 nan 8.380 nan 0.000 0.471 272 N N 3.393 122.033 118.700 -0.100 0.000 2.230 272 N HA 0.123 4.862 4.740 -0.001 0.000 0.202 272 N C 1.011 176.468 175.510 -0.088 0.000 1.119 272 N CA 0.480 53.459 53.050 -0.118 0.000 0.851 272 N CB 0.318 38.721 38.487 -0.140 0.000 0.990 272 N HN 0.767 nan 8.380 nan 0.000 0.497 273 G N 0.182 108.941 108.800 -0.069 0.000 2.313 273 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.215 273 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.215 273 G C 0.463 175.335 174.900 -0.045 0.000 1.023 273 G CA 0.320 45.386 45.100 -0.056 0.000 0.626 273 G HN 0.346 nan 8.290 nan 0.000 0.503 274 L N 0.916 122.111 121.223 -0.046 0.000 2.467 274 L HA 0.617 4.956 4.340 -0.001 0.000 0.213 274 L C 0.779 177.630 176.870 -0.032 0.000 1.053 274 L CA 2.181 57.000 54.840 -0.035 0.000 0.847 274 L CB 0.149 42.190 42.059 -0.032 0.000 1.075 274 L HN 0.692 nan 8.230 nan 0.000 0.479 275 K N -2.304 118.073 120.400 -0.039 0.000 2.607 275 K HA 0.329 4.648 4.320 -0.001 0.000 0.287 275 K C -1.607 174.967 176.600 -0.044 0.000 0.996 275 K CA -0.765 55.502 56.287 -0.033 0.000 0.876 275 K CB 0.518 33.004 32.500 -0.024 0.000 1.496 275 K HN -0.303 nan 8.250 nan 0.000 0.415 276 D N 1.604 121.981 120.400 -0.037 0.000 2.325 276 D HA 0.193 4.832 4.640 -0.001 0.000 0.251 276 D C -0.526 175.742 176.300 -0.053 0.000 1.196 276 D CA -0.167 53.806 54.000 -0.045 0.000 0.866 276 D CB 1.436 42.216 40.800 -0.034 0.000 1.101 276 D HN 0.292 nan 8.370 nan 0.000 0.476 277 V N 5.005 124.873 119.914 -0.077 0.000 2.370 277 V HA 0.210 4.329 4.120 -0.001 0.000 0.279 277 V C -2.118 173.877 176.094 -0.165 0.000 1.029 277 V CA -1.952 60.290 62.300 -0.096 0.000 0.870 277 V CB 1.449 33.213 31.823 -0.099 0.000 0.984 277 V HN 0.297 nan 8.190 nan 0.000 0.451 278 P HA 0.089 nan 4.420 nan 0.000 0.258 278 P C -0.427 176.332 177.300 -0.902 0.000 1.187 278 P CA 0.743 63.608 63.100 -0.391 0.000 0.767 278 P CB 0.266 31.835 31.700 -0.217 0.000 0.770 279 S N 3.103 118.435 115.700 -0.612 0.000 2.548 279 S HA 0.683 5.152 4.470 -0.001 0.000 0.286 279 S C -0.449 173.963 174.600 -0.313 0.000 1.098 279 S CA -0.789 57.106 58.200 -0.507 0.000 0.930 279 S CB 2.057 65.219 63.200 -0.062 0.000 1.070 279 S HN 0.299 nan 8.310 nan 0.000 0.480 280 R N 1.916 122.300 120.500 -0.192 0.000 2.476 280 R HA 0.639 4.978 4.340 -0.001 0.000 0.305 280 R C -1.932 174.274 176.300 -0.157 0.000 0.965 280 R CA -0.332 55.748 56.100 -0.033 0.000 0.867 280 R CB 0.368 30.793 30.300 0.208 0.000 1.176 280 R HN 0.656 nan 8.270 nan 0.000 0.447 281 L N 6.204 127.346 121.223 -0.134 0.000 2.349 281 L HA 0.496 4.835 4.340 -0.001 0.000 0.278 281 L C -0.590 176.176 176.870 -0.174 0.000 0.996 281 L CA -0.778 53.965 54.840 -0.163 0.000 0.825 281 L CB 1.583 43.604 42.059 -0.063 0.000 1.243 281 L HN 0.477 nan 8.230 nan 0.000 0.412 282 L N 1.602 122.629 121.223 -0.326 0.000 2.387 282 L HA 0.534 4.873 4.340 -0.001 0.000 0.266 282 L C 0.301 177.176 176.870 0.007 0.000 1.059 282 L CA -0.619 54.016 54.840 -0.341 0.000 0.801 282 L CB 1.607 43.138 42.059 -0.879 0.000 1.223 282 L HN 0.475 nan 8.230 nan 0.000 0.456 283 T N 2.441 117.061 114.554 0.110 0.000 2.728 283 T HA 0.316 4.665 4.350 -0.001 0.000 0.296 283 T C -2.316 172.515 174.700 0.218 0.000 0.940 283 T CA -0.986 61.207 62.100 0.154 0.000 1.013 283 T CB 0.886 69.789 68.868 0.057 0.000 0.912 283 T HN 0.340 nan 8.240 nan 0.000 0.484 284 P HA 0.480 nan 4.420 nan 0.000 0.276 284 P C -0.795 176.447 177.300 -0.098 0.000 1.244 284 P CA -0.597 62.442 63.100 -0.102 0.000 0.801 284 P CB 1.054 32.694 31.700 -0.100 0.000 1.006 285 I N 1.133 121.607 120.570 -0.161 0.000 2.436 285 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 285 I C 0.165 176.264 176.117 -0.031 0.000 1.010 285 I CA -0.747 60.515 61.300 -0.063 0.000 1.098 285 I CB 1.710 39.699 38.000 -0.018 0.000 1.266 285 I HN 0.205 nan 8.210 nan 0.000 0.434 286 D N 6.463 126.855 120.400 -0.014 0.000 2.339 286 D HA 0.263 4.903 4.640 -0.001 0.000 0.256 286 D C -0.885 175.416 176.300 0.001 0.000 1.214 286 D CA 0.148 54.141 54.000 -0.012 0.000 0.877 286 D CB 1.113 41.908 40.800 -0.008 0.000 1.111 286 D HN 0.089 nan 8.370 nan 0.000 0.478 287 V N 5.169 125.081 119.914 -0.005 0.000 2.495 287 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 287 V C 0.136 176.220 176.094 -0.016 0.000 1.031 287 V CA -0.766 61.529 62.300 -0.007 0.000 0.871 287 V CB 1.596 33.412 31.823 -0.012 0.000 0.988 287 V HN 0.762 nan 8.190 nan 0.000 0.432 288 N N 2.748 121.439 118.700 -0.015 0.000 3.278 288 N HA 0.406 5.145 4.740 -0.001 0.000 0.307 288 N C 0.596 176.097 175.510 -0.016 0.000 1.551 288 N CA -0.770 52.270 53.050 -0.016 0.000 0.794 288 N CB 0.736 39.216 38.487 -0.013 0.000 1.770 288 N HN 0.414 nan 8.380 nan 0.000 0.612 289 K N -1.060 119.330 120.400 -0.016 0.000 2.280 289 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 289 K C 0.152 176.745 176.600 -0.013 0.000 1.047 289 K CA 1.251 57.528 56.287 -0.016 0.000 0.942 289 K CB -0.396 32.095 32.500 -0.015 0.000 0.739 289 K HN 0.361 nan 8.250 nan 0.000 0.457 290 N N 1.521 120.215 118.700 -0.010 0.000 2.422 290 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 290 N C 0.400 175.905 175.510 -0.007 0.000 1.080 290 N CA 0.851 53.897 53.050 -0.007 0.000 0.893 290 N CB 0.129 38.614 38.487 -0.004 0.000 0.973 290 N HN 0.525 nan 8.380 nan 0.000 0.456 291 N N 0.127 118.821 118.700 -0.009 0.000 2.241 291 N HA 0.140 4.879 4.740 -0.001 0.000 0.238 291 N C 0.920 176.419 175.510 -0.019 0.000 1.244 291 N CA -0.203 52.842 53.050 -0.009 0.000 0.880 291 N CB -0.274 38.212 38.487 -0.003 0.000 1.179 291 N HN 0.051 nan 8.380 nan 0.000 0.513 292 I N 0.941 121.497 120.570 -0.023 0.000 2.127 292 I HA -0.260 3.909 4.170 -0.001 0.000 0.241 292 I C 2.475 178.572 176.117 -0.033 0.000 1.075 292 I CA 1.280 62.560 61.300 -0.034 0.000 1.334 292 I CB -0.107 37.878 38.000 -0.025 0.000 1.040 292 I HN 0.157 nan 8.210 nan 0.000 0.405 293 K N 0.707 121.095 120.400 -0.019 0.000 2.044 293 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 293 K C 1.653 178.245 176.600 -0.013 0.000 1.049 293 K CA 2.029 58.308 56.287 -0.013 0.000 0.927 293 K CB -0.083 32.413 32.500 -0.008 0.000 0.713 293 K HN 0.331 nan 8.250 nan 0.000 0.443 294 D N -0.780 119.614 120.400 -0.010 0.000 2.269 294 D HA -0.092 4.547 4.640 -0.001 0.000 0.208 294 D C 1.698 177.998 176.300 0.001 0.000 0.963 294 D CA 1.613 55.612 54.000 -0.001 0.000 0.864 294 D CB 0.246 41.049 40.800 0.004 0.000 0.936 294 D HN 0.497 nan 8.370 nan 0.000 0.505 295 T N -1.552 112.989 114.554 -0.022 0.000 3.391 295 T HA 0.002 4.351 4.350 -0.001 0.000 0.233 295 T C 2.204 176.820 174.700 -0.139 0.000 0.960 295 T CA 0.839 62.923 62.100 -0.026 0.000 1.342 295 T CB -0.726 68.132 68.868 -0.018 0.000 1.124 295 T HN -0.010 nan 8.240 nan 0.000 0.396 296 V N 1.003 120.738 119.914 -0.297 0.000 2.453 296 V HA 0.075 4.194 4.120 -0.001 0.000 0.247 296 V C 2.503 178.528 176.094 -0.115 0.000 1.048 296 V CA 0.746 62.795 62.300 -0.418 0.000 1.049 296 V CB -1.165 30.423 31.823 -0.393 0.000 0.672 296 V HN 0.391 nan 8.190 nan 0.000 0.457 297 I N 1.220 121.759 120.570 -0.051 0.000 2.133 297 I HA -0.117 4.053 4.170 -0.001 0.000 0.238 297 I C 2.587 178.708 176.117 0.007 0.000 1.074 297 I CA 2.300 63.600 61.300 -0.001 0.000 1.342 297 I CB -1.371 36.630 38.000 0.002 0.000 1.053 297 I HN 0.437 nan 8.210 nan 0.000 0.404 298 K N 1.780 122.182 120.400 0.003 0.000 2.113 298 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 298 K C 1.414 178.035 176.600 0.035 0.000 1.047 298 K CA 1.913 58.210 56.287 0.017 0.000 0.928 298 K CB -0.319 32.191 32.500 0.016 0.000 0.716 298 K HN 0.193 nan 8.250 nan 0.000 0.446 299 D N -0.831 119.597 120.400 0.047 0.000 2.312 299 D HA 0.064 4.703 4.640 -0.001 0.000 0.211 299 D C 0.968 177.326 176.300 0.096 0.000 0.964 299 D CA 1.307 55.362 54.000 0.090 0.000 0.877 299 D CB 0.020 40.916 40.800 0.160 0.000 0.924 299 D HN 0.500 nan 8.370 nan 0.000 0.515 300 G N -0.113 108.729 108.800 0.070 0.000 2.143 300 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.248 300 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.248 300 G C 0.793 175.733 174.900 0.067 0.000 0.991 300 G CA 0.284 45.419 45.100 0.059 0.000 0.689 300 G HN 0.336 nan 8.290 nan 0.000 0.522 301 F N 1.275 121.151 119.950 -0.124 0.000 2.134 301 F HA 0.166 4.692 4.527 -0.001 0.000 0.299 301 F C 1.437 176.961 175.800 -0.461 0.000 1.097 301 F CA 1.609 59.449 58.000 -0.267 0.000 1.264 301 F CB 0.219 38.994 39.000 -0.376 0.000 1.001 301 F HN 0.360 nan 8.300 nan 0.000 0.479 302 H N -0.316 118.726 119.070 -0.047 0.000 2.821 302 H HA 0.374 4.929 4.556 -0.002 0.000 0.373 302 H C -0.476 174.820 175.328 -0.054 0.000 1.165 302 H CA -1.089 54.892 56.048 -0.111 0.000 1.154 302 H CB 1.366 31.065 29.762 -0.106 0.000 1.765 302 H HN -0.254 nan 8.280 nan 0.000 0.549 303 K N 1.142 121.590 120.400 0.080 0.000 2.118 303 K HA 0.071 4.390 4.320 -0.001 0.000 0.267 303 K C 1.133 177.745 176.600 0.020 0.000 0.991 303 K CA -0.502 55.805 56.287 0.033 0.000 0.916 303 K CB 1.774 34.282 32.500 0.013 0.000 1.041 303 K HN 0.694 nan 8.250 nan 0.000 0.455 304 E N 1.423 121.629 120.200 0.010 0.000 2.130 304 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 304 E C 1.089 177.683 176.600 -0.011 0.000 0.998 304 E CA 2.091 58.491 56.400 -0.000 0.000 0.806 304 E CB 0.058 29.757 29.700 -0.001 0.000 0.738 304 E HN 0.612 nan 8.360 nan 0.000 0.459 305 S N 0.071 115.765 115.700 -0.011 0.000 2.442 305 S HA -0.154 4.315 4.470 -0.001 0.000 0.236 305 S C 1.540 176.124 174.600 -0.028 0.000 1.007 305 S CA 1.154 59.344 58.200 -0.017 0.000 0.965 305 S CB -0.302 62.890 63.200 -0.013 0.000 0.773 305 S HN 0.356 nan 8.310 nan 0.000 0.504 306 E N 0.733 120.912 120.200 -0.035 0.000 2.482 306 E HA 0.182 4.531 4.350 -0.001 0.000 0.196 306 E C 0.319 176.873 176.600 -0.076 0.000 1.047 306 E CA 0.123 56.486 56.400 -0.062 0.000 0.869 306 E CB -0.128 29.522 29.700 -0.083 0.000 0.836 306 E HN 0.555 nan 8.360 nan 0.000 0.520 307 L N 0.000 121.189 121.223 -0.057 0.000 2.949 307 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 307 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 307 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502