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 1pto_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.037 0.000 2.045 2 D CA 0.000 54.017 54.000 0.029 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 P HA 0.321 nan 4.420 nan 0.000 0.274 3 P C -2.603 174.667 177.300 -0.050 0.000 1.237 3 P CA -0.812 62.318 63.100 0.050 0.000 0.793 3 P CB 0.136 31.878 31.700 0.070 0.000 0.977 4 P HA 0.137 nan 4.420 nan 0.000 0.274 4 P C -0.290 176.841 177.300 -0.282 0.000 1.256 4 P CA -0.221 62.713 63.100 -0.276 0.000 0.795 4 P CB 0.955 32.325 31.700 -0.551 0.000 1.038 5 A N 0.724 123.388 122.820 -0.261 0.000 2.070 5 A HA 0.266 4.587 4.320 0.000 0.000 0.202 5 A C 0.668 178.058 177.584 -0.323 0.000 1.277 5 A CA 0.823 52.715 52.037 -0.242 0.000 0.872 5 A CB -0.286 18.626 19.000 -0.146 0.000 0.933 5 A HN 0.576 nan 8.150 nan 0.000 0.475 6 T N 0.296 114.643 114.554 -0.345 0.000 2.876 6 T HA 0.584 4.934 4.350 0.000 0.000 0.289 6 T C -0.471 173.867 174.700 -0.603 0.000 1.014 6 T CA -0.080 61.764 62.100 -0.426 0.000 0.986 6 T CB 1.726 70.404 68.868 -0.316 0.000 1.021 6 T HN 0.726 nan 8.240 nan 0.000 0.458 7 V N -0.082 119.418 119.914 -0.689 0.000 3.155 7 V HA 0.861 4.981 4.120 0.000 0.000 0.313 7 V C -1.734 173.813 176.094 -0.912 0.000 1.162 7 V CA -1.138 60.760 62.300 -0.670 0.000 1.048 7 V CB 1.394 33.034 31.823 -0.305 0.000 1.092 7 V HN 0.801 nan 8.190 nan 0.000 0.447 8 Y N 0.008 120.351 120.300 0.071 0.000 2.662 8 Y HA 0.954 5.505 4.550 0.000 0.000 0.335 8 Y C 0.010 175.985 175.900 0.124 0.000 1.066 8 Y CA -1.001 57.166 58.100 0.111 0.000 1.116 8 Y CB 1.854 40.378 38.460 0.107 0.000 1.308 8 Y HN 0.910 nan 8.280 nan 0.000 0.502 9 R N 0.904 121.598 120.500 0.324 0.000 2.603 9 R HA 0.285 4.625 4.340 0.000 0.000 0.280 9 R C -2.435 174.072 176.300 0.345 0.000 1.185 9 R CA -0.820 55.400 56.100 0.201 0.000 1.039 9 R CB -0.104 30.160 30.300 -0.060 0.000 1.247 9 R HN 0.617 nan 8.270 nan 0.000 0.413 10 Y N 3.379 123.806 120.300 0.211 0.000 2.299 10 Y HA 0.674 5.224 4.550 0.001 0.000 0.326 10 Y C -0.860 175.227 175.900 0.312 0.000 1.164 10 Y CA -0.030 58.235 58.100 0.275 0.000 1.234 10 Y CB 1.164 39.780 38.460 0.261 0.000 1.219 10 Y HN 0.721 nan 8.280 nan 0.000 0.497 11 D N 1.740 121.960 120.400 -0.301 0.000 2.609 11 D HA 0.130 4.770 4.640 0.000 0.000 0.239 11 D C -0.342 175.805 176.300 -0.255 0.000 1.229 11 D CA 0.055 53.971 54.000 -0.140 0.000 0.808 11 D CB 2.307 43.234 40.800 0.212 0.000 1.448 11 D HN 0.580 nan 8.370 nan 0.000 0.433 12 S N 1.082 116.740 115.700 -0.070 0.000 2.535 12 S HA 0.201 4.672 4.470 0.000 0.000 0.214 12 S C 0.740 175.345 174.600 0.009 0.000 0.980 12 S CA -0.213 58.018 58.200 0.052 0.000 0.907 12 S CB 0.302 63.569 63.200 0.113 0.000 0.790 12 S HN 0.284 nan 8.310 nan 0.000 0.510 13 R N 2.935 123.360 120.500 -0.126 0.000 2.390 13 R HA 0.385 4.726 4.340 0.000 0.000 0.291 13 R C -2.605 173.246 176.300 -0.748 0.000 1.070 13 R CA -1.919 54.009 56.100 -0.287 0.000 1.014 13 R CB 0.497 30.655 30.300 -0.238 0.000 1.007 13 R HN 0.333 nan 8.270 nan 0.000 0.466 14 P HA 0.172 nan 4.420 nan 0.000 0.281 14 P C -2.391 174.568 177.300 -0.569 0.000 1.249 14 P CA -1.861 60.634 63.100 -1.009 0.000 0.810 14 P CB 1.141 32.619 31.700 -0.370 0.000 1.008 15 P HA -0.243 nan 4.420 nan 0.000 0.216 15 P C 1.644 178.624 177.300 -0.532 0.000 1.157 15 P CA 1.898 64.544 63.100 -0.757 0.000 0.880 15 P CB -0.244 30.900 31.700 -0.926 0.000 0.791 16 E N -0.215 119.825 120.200 -0.267 0.000 2.160 16 E HA -0.258 4.092 4.350 0.000 0.000 0.195 16 E C 1.564 178.097 176.600 -0.111 0.000 0.991 16 E CA 1.837 58.171 56.400 -0.110 0.000 0.810 16 E CB -1.050 28.617 29.700 -0.054 0.000 0.742 16 E HN 0.280 nan 8.360 nan 0.000 0.466 17 D N 0.950 121.238 120.400 -0.186 0.000 2.144 17 D HA -0.076 4.564 4.640 0.000 0.000 0.207 17 D C 2.183 178.343 176.300 -0.233 0.000 0.970 17 D CA 1.429 55.318 54.000 -0.186 0.000 0.853 17 D CB 0.047 40.719 40.800 -0.214 0.000 1.007 17 D HN 0.074 nan 8.370 nan 0.000 0.469 18 V N 0.631 120.337 119.914 -0.346 0.000 2.237 18 V HA -0.214 3.906 4.120 0.000 0.000 0.245 18 V C 2.375 178.401 176.094 -0.113 0.000 1.046 18 V CA 1.415 63.444 62.300 -0.451 0.000 1.007 18 V CB -0.821 30.552 31.823 -0.751 0.000 0.638 18 V HN 0.177 nan 8.190 nan 0.000 0.445 19 F N 0.241 120.129 119.950 -0.103 0.000 2.287 19 F HA -0.162 4.366 4.527 0.000 0.000 0.301 19 F C 2.379 178.156 175.800 -0.039 0.000 1.069 19 F CA 1.112 59.104 58.000 -0.014 0.000 1.372 19 F CB -0.762 38.270 39.000 0.053 0.000 1.056 19 F HN 0.306 nan 8.300 nan 0.000 0.523 20 Q N -1.228 118.642 119.800 0.117 0.000 2.319 20 Q HA 0.125 4.465 4.340 0.000 0.000 0.209 20 Q C 0.888 176.876 176.000 -0.019 0.000 0.884 20 Q CA 0.349 56.179 55.803 0.045 0.000 0.938 20 Q CB 0.214 28.971 28.738 0.033 0.000 1.098 20 Q HN 0.486 nan 8.270 nan 0.000 0.517 21 N N -0.689 117.965 118.700 -0.077 0.000 2.075 21 N HA 0.112 4.852 4.740 0.000 0.000 0.226 21 N C 0.793 176.209 175.510 -0.156 0.000 1.343 21 N CA 0.791 53.778 53.050 -0.105 0.000 0.881 21 N CB 2.069 40.485 38.487 -0.118 0.000 1.100 21 N HN 0.157 nan 8.380 nan 0.000 0.495 22 G N 1.728 110.379 108.800 -0.249 0.000 2.575 22 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 22 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 22 G C -0.814 173.764 174.900 -0.537 0.000 1.264 22 G CA -0.080 44.820 45.100 -0.333 0.000 0.935 22 G HN 0.165 nan 8.290 nan 0.000 0.568 23 F N -0.036 119.860 119.950 -0.090 0.000 2.561 23 F HA 0.730 5.257 4.527 0.001 0.000 0.321 23 F C 0.585 176.328 175.800 -0.095 0.000 1.065 23 F CA -0.323 57.617 58.000 -0.101 0.000 0.934 23 F CB 2.755 41.683 39.000 -0.121 0.000 1.215 23 F HN 0.527 nan 8.300 nan 0.000 0.471 24 T N 0.992 115.615 114.554 0.115 0.000 2.916 24 T HA 0.665 5.016 4.350 0.000 0.000 0.298 24 T C -0.499 174.202 174.700 0.002 0.000 1.031 24 T CA -0.798 61.319 62.100 0.029 0.000 0.993 24 T CB 1.695 70.576 68.868 0.022 0.000 1.045 24 T HN 0.815 nan 8.240 nan 0.000 0.454 25 A N 2.007 124.794 122.820 -0.054 0.000 2.498 25 A HA 0.279 4.600 4.320 0.000 0.000 0.239 25 A C 1.017 178.646 177.584 0.075 0.000 1.068 25 A CA -0.204 51.781 52.037 -0.086 0.000 0.766 25 A CB 0.035 18.960 19.000 -0.125 0.000 1.003 25 A HN 0.948 nan 8.150 nan 0.000 0.497 26 W N 1.935 123.245 121.300 0.017 0.000 2.350 26 W HA 0.081 4.741 4.660 0.000 0.000 0.289 26 W C 1.119 177.641 176.519 0.005 0.000 1.215 26 W CA 1.315 58.673 57.345 0.022 0.000 1.236 26 W CB -1.041 28.445 29.460 0.043 0.000 1.130 26 W HN 0.938 nan 8.180 nan 0.000 0.541 27 G N -2.217 106.717 108.800 0.223 0.000 2.731 27 G HA2 0.098 4.059 3.960 0.000 0.000 0.309 27 G HA3 0.098 4.059 3.960 0.000 0.000 0.309 27 G C -0.035 174.884 174.900 0.032 0.000 1.273 27 G CA -0.459 44.709 45.100 0.113 0.000 0.798 27 G HN -0.041 nan 8.290 nan 0.000 0.509 28 N N -0.218 118.498 118.700 0.026 0.000 2.325 28 N HA -0.040 4.700 4.740 0.000 0.000 0.182 28 N C 0.334 175.840 175.510 -0.007 0.000 1.088 28 N CA -0.273 52.779 53.050 0.002 0.000 0.879 28 N CB 0.117 38.615 38.487 0.019 0.000 0.983 28 N HN 0.421 nan 8.380 nan 0.000 0.471 29 N N 2.499 121.207 118.700 0.014 0.000 2.423 29 N HA -0.103 4.638 4.740 0.000 0.000 0.275 29 N C -0.400 175.095 175.510 -0.024 0.000 1.283 29 N CA 0.560 53.626 53.050 0.027 0.000 0.932 29 N CB 0.351 38.879 38.487 0.068 0.000 1.185 29 N HN 0.261 nan 8.380 nan 0.000 0.483 30 D N 1.780 122.171 120.400 -0.016 0.000 2.491 30 D HA -0.062 4.578 4.640 0.000 0.000 0.228 30 D C -0.106 176.317 176.300 0.206 0.000 1.183 30 D CA -0.438 53.527 54.000 -0.059 0.000 0.827 30 D CB -0.404 40.404 40.800 0.013 0.000 0.989 30 D HN 0.307 nan 8.370 nan 0.000 0.494 31 N N 1.520 120.319 118.700 0.166 0.000 2.420 31 N HA -0.032 4.708 4.740 0.000 0.000 0.262 31 N C 1.338 176.981 175.510 0.221 0.000 1.144 31 N CA -0.133 53.012 53.050 0.158 0.000 0.952 31 N CB 1.694 40.233 38.487 0.087 0.000 1.081 31 N HN -0.171 nan 8.380 nan 0.000 0.480 32 V N 4.904 124.925 119.914 0.178 0.000 2.231 32 V HA -0.257 3.863 4.120 0.000 0.000 0.248 32 V C 2.411 178.490 176.094 -0.026 0.000 1.054 32 V CA 1.290 63.659 62.300 0.114 0.000 1.015 32 V CB -0.641 31.199 31.823 0.029 0.000 0.638 32 V HN 0.667 nan 8.190 nan 0.000 0.444 33 L N 0.178 121.185 121.223 -0.360 0.000 2.012 33 L HA -0.212 4.128 4.340 0.000 0.000 0.210 33 L C 2.628 179.458 176.870 -0.068 0.000 1.073 33 L CA 2.257 56.900 54.840 -0.328 0.000 0.748 33 L CB -1.029 40.579 42.059 -0.753 0.000 0.891 33 L HN 0.509 nan 8.230 nan 0.000 0.431 34 E N -1.260 118.932 120.200 -0.014 0.000 2.097 34 E HA -0.322 4.028 4.350 0.000 0.000 0.196 34 E C 1.998 178.676 176.600 0.131 0.000 1.000 34 E CA 1.700 58.144 56.400 0.072 0.000 0.804 34 E CB -0.256 29.500 29.700 0.094 0.000 0.740 34 E HN 0.655 nan 8.360 nan 0.000 0.454 35 H N 0.695 119.824 119.070 0.097 0.000 2.307 35 H HA 0.006 4.563 4.556 0.001 0.000 0.303 35 H C 2.061 177.424 175.328 0.058 0.000 1.073 35 H CA 1.190 57.315 56.048 0.127 0.000 1.338 35 H CB -0.255 29.659 29.762 0.253 0.000 1.389 35 H HN 0.023 nan 8.280 nan 0.000 0.503 36 L N -0.348 120.866 121.223 -0.016 0.000 2.189 36 L HA -0.170 4.171 4.340 0.000 0.000 0.214 36 L C 1.993 178.795 176.870 -0.113 0.000 1.097 36 L CA 1.859 56.638 54.840 -0.102 0.000 0.764 36 L CB -0.195 41.864 42.059 -0.000 0.000 0.900 36 L HN 0.432 nan 8.230 nan 0.000 0.436 37 T N -1.998 112.526 114.554 -0.050 0.000 3.105 37 T HA 0.239 4.589 4.350 0.000 0.000 0.253 37 T C 1.240 175.945 174.700 0.009 0.000 1.047 37 T CA 0.663 62.761 62.100 -0.004 0.000 0.944 37 T CB 0.163 69.056 68.868 0.042 0.000 1.016 37 T HN 0.602 nan 8.240 nan 0.000 0.544 38 G N 1.938 110.716 108.800 -0.037 0.000 2.284 38 G HA2 -0.358 3.602 3.960 0.000 0.000 0.247 38 G HA3 -0.358 3.602 3.960 0.000 0.000 0.247 38 G C 1.088 176.025 174.900 0.062 0.000 1.012 38 G CA 0.890 45.986 45.100 -0.006 0.000 0.618 38 G HN 0.529 nan 8.290 nan 0.000 0.521 39 R N 2.217 122.765 120.500 0.080 0.000 2.134 39 R HA -0.126 4.214 4.340 0.000 0.000 0.248 39 R C 2.736 179.112 176.300 0.127 0.000 1.143 39 R CA 3.037 59.198 56.100 0.101 0.000 0.957 39 R CB -0.892 29.467 30.300 0.098 0.000 0.867 39 R HN 0.912 nan 8.270 nan 0.000 0.441 40 S N -2.265 113.536 115.700 0.169 0.000 2.603 40 S HA 0.019 4.489 4.470 0.000 0.000 0.220 40 S C 1.363 176.160 174.600 0.328 0.000 0.967 40 S CA 0.396 58.730 58.200 0.224 0.000 0.920 40 S CB -0.328 63.021 63.200 0.249 0.000 0.773 40 S HN 0.417 nan 8.310 nan 0.000 0.529 41 c N 0.433 119.227 118.600 0.322 0.000 3.642 41 c HA 0.383 4.953 4.570 0.000 0.000 0.305 41 c C 0.791 175.064 174.090 0.305 0.000 1.492 41 c CA -0.850 55.802 56.329 0.538 0.000 1.809 41 c CB -1.167 41.614 42.510 0.452 0.000 2.639 41 c HN 0.659 nan 8.230 nan 0.000 0.672 42 Q N 1.586 121.477 119.800 0.152 0.000 2.349 42 Q HA 0.180 4.520 4.340 0.000 0.000 0.287 42 Q C -0.145 175.857 176.000 0.002 0.000 1.044 42 Q CA 0.345 56.184 55.803 0.060 0.000 0.918 42 Q CB 0.791 29.556 28.738 0.045 0.000 1.242 42 Q HN 0.381 nan 8.270 nan 0.000 0.405 43 V N 4.268 124.167 119.914 -0.024 0.000 2.536 43 V HA 0.046 4.166 4.120 0.000 0.000 0.287 43 V C 1.140 177.194 176.094 -0.066 0.000 0.979 43 V CA 1.341 63.601 62.300 -0.066 0.000 1.161 43 V CB -0.864 30.932 31.823 -0.046 0.000 0.915 43 V HN 1.068 nan 8.190 nan 0.000 0.467 44 G N 3.819 112.556 108.800 -0.105 0.000 2.248 44 G HA2 -0.171 3.789 3.960 0.000 0.000 0.263 44 G HA3 -0.171 3.789 3.960 0.000 0.000 0.263 44 G C 0.309 175.183 174.900 -0.044 0.000 1.082 44 G CA 0.381 45.434 45.100 -0.078 0.000 0.863 44 G HN 1.528 nan 8.290 nan 0.000 0.495 45 S N -1.516 114.158 115.700 -0.042 0.000 2.790 45 S HA 0.294 4.764 4.470 0.000 0.000 0.213 45 S C 0.500 175.125 174.600 0.042 0.000 0.790 45 S CA 0.905 59.111 58.200 0.010 0.000 1.339 45 S CB -0.414 62.805 63.200 0.031 0.000 1.297 45 S HN 1.052 nan 8.310 nan 0.000 0.565 46 S N 3.383 119.072 115.700 -0.018 0.000 2.448 46 S HA 0.418 4.888 4.470 0.000 0.000 0.279 46 S C 0.549 175.242 174.600 0.154 0.000 1.195 46 S CA -0.121 58.121 58.200 0.069 0.000 1.051 46 S CB 0.604 63.559 63.200 -0.409 0.000 0.948 46 S HN 0.778 nan 8.310 nan 0.000 0.493 47 N N -0.263 118.605 118.700 0.280 0.000 1.926 47 N HA -0.016 4.724 4.740 0.000 0.000 0.221 47 N C -0.191 175.434 175.510 0.191 0.000 1.410 47 N CA -0.291 52.887 53.050 0.214 0.000 0.711 47 N CB -0.101 38.456 38.487 0.116 0.000 1.126 47 N HN 0.416 nan 8.380 nan 0.000 0.546 48 S N 0.302 116.153 115.700 0.252 0.000 2.558 48 S HA 0.333 4.803 4.470 0.000 0.000 0.293 48 S C 1.043 175.607 174.600 -0.060 0.000 1.292 48 S CA 0.141 58.420 58.200 0.133 0.000 1.063 48 S CB 0.335 63.708 63.200 0.289 0.000 0.831 48 S HN 0.519 nan 8.310 nan 0.000 0.499 49 A N 5.034 127.658 122.820 -0.325 0.000 2.503 49 A HA 0.454 4.775 4.320 0.000 0.000 0.263 49 A C -0.447 176.701 177.584 -0.726 0.000 1.360 49 A CA -0.352 51.428 52.037 -0.427 0.000 0.969 49 A CB -0.682 18.097 19.000 -0.367 0.000 1.000 49 A HN 0.622 nan 8.150 nan 0.000 0.530 50 F N -1.389 118.431 119.950 -0.217 0.000 2.540 50 F HA 0.485 5.013 4.527 0.001 0.000 0.317 50 F C -0.135 175.465 175.800 -0.333 0.000 1.104 50 F CA -1.332 56.452 58.000 -0.359 0.000 0.913 50 F CB 2.157 40.699 39.000 -0.763 0.000 1.170 50 F HN -0.179 nan 8.300 nan 0.000 0.450 51 V N 2.268 122.140 119.914 -0.069 0.000 2.347 51 V HA 0.323 4.443 4.120 0.000 0.000 0.280 51 V C 0.143 176.150 176.094 -0.144 0.000 1.021 51 V CA -0.727 61.464 62.300 -0.183 0.000 0.847 51 V CB 1.319 33.000 31.823 -0.238 0.000 0.990 51 V HN 0.801 nan 8.190 nan 0.000 0.444 52 S N 4.435 120.069 115.700 -0.110 0.000 2.564 52 S HA 0.582 5.052 4.470 0.000 0.000 0.278 52 S C 0.237 174.811 174.600 -0.043 0.000 1.333 52 S CA 0.191 58.380 58.200 -0.018 0.000 1.048 52 S CB 0.473 63.686 63.200 0.022 0.000 0.900 52 S HN 1.080 nan 8.310 nan 0.000 0.505 53 T N 0.680 115.270 114.554 0.060 0.000 2.754 53 T HA 0.726 5.076 4.350 0.000 0.000 0.296 53 T C -0.737 174.085 174.700 0.203 0.000 1.205 53 T CA -0.813 61.351 62.100 0.107 0.000 1.009 53 T CB 1.438 70.391 68.868 0.142 0.000 1.368 53 T HN 0.671 nan 8.240 nan 0.000 0.509 54 S N -0.388 115.445 115.700 0.222 0.000 2.566 54 S HA 0.469 4.939 4.470 0.000 0.000 0.273 54 S C 0.735 175.469 174.600 0.222 0.000 1.157 54 S CA -0.006 58.370 58.200 0.294 0.000 0.938 54 S CB 1.442 64.876 63.200 0.389 0.000 1.087 54 S HN 1.376 nan 8.310 nan 0.000 0.474 55 S N 2.539 118.360 115.700 0.202 0.000 2.603 55 S HA 0.137 4.607 4.470 0.000 0.000 0.229 55 S C 0.636 175.358 174.600 0.204 0.000 0.972 55 S CA 0.209 58.432 58.200 0.040 0.000 0.935 55 S CB -0.179 62.986 63.200 -0.058 0.000 0.769 55 S HN 0.650 nan 8.310 nan 0.000 0.536 56 S N 0.989 116.868 115.700 0.297 0.000 2.520 56 S HA 0.422 4.893 4.470 0.000 0.000 0.324 56 S C 0.828 175.617 174.600 0.314 0.000 1.069 56 S CA -0.935 57.431 58.200 0.276 0.000 1.121 56 S CB 1.003 64.310 63.200 0.179 0.000 0.971 56 S HN 0.506 nan 8.310 nan 0.000 0.463 57 R N 3.184 123.778 120.500 0.157 0.000 2.073 57 R HA -0.095 4.245 4.340 0.000 0.000 0.234 57 R C 2.175 178.440 176.300 -0.059 0.000 1.134 57 R CA 1.495 57.435 56.100 -0.265 0.000 0.952 57 R CB -0.285 29.545 30.300 -0.783 0.000 0.850 57 R HN 0.602 nan 8.270 nan 0.000 0.433 58 R N 0.107 120.598 120.500 -0.015 0.000 2.159 58 R HA -0.262 4.078 4.340 0.000 0.000 0.252 58 R C 2.083 178.436 176.300 0.090 0.000 1.144 58 R CA 2.230 58.342 56.100 0.020 0.000 0.961 58 R CB -1.358 28.959 30.300 0.028 0.000 0.877 58 R HN 0.391 nan 8.270 nan 0.000 0.444 59 Y N 1.217 121.503 120.300 -0.022 0.000 2.053 59 Y HA -0.291 4.259 4.550 0.000 0.000 0.277 59 Y C 2.338 178.256 175.900 0.030 0.000 1.159 59 Y CA 2.537 60.617 58.100 -0.034 0.000 1.125 59 Y CB -1.201 37.234 38.460 -0.042 0.000 0.969 59 Y HN 0.387 nan 8.280 nan 0.000 0.492 60 T N -1.178 113.356 114.554 -0.034 0.000 2.684 60 T HA -0.237 4.114 4.350 0.000 0.000 0.267 60 T C 1.672 176.364 174.700 -0.014 0.000 1.036 60 T CA 1.719 63.783 62.100 -0.059 0.000 1.148 60 T CB -0.675 68.260 68.868 0.113 0.000 0.863 60 T HN 0.530 nan 8.240 nan 0.000 0.436 61 E N 1.175 121.371 120.200 -0.007 0.000 2.070 61 E HA -0.130 4.220 4.350 0.000 0.000 0.197 61 E C 2.479 179.070 176.600 -0.015 0.000 1.004 61 E CA 1.588 57.982 56.400 -0.010 0.000 0.805 61 E CB -0.639 29.042 29.700 -0.031 0.000 0.744 61 E HN 0.482 nan 8.360 nan 0.000 0.451 62 V N 0.764 120.687 119.914 0.015 0.000 2.515 62 V HA -0.252 3.868 4.120 0.000 0.000 0.250 62 V C 2.152 178.321 176.094 0.124 0.000 1.058 62 V CA 1.654 64.006 62.300 0.086 0.000 1.064 62 V CB -0.817 31.100 31.823 0.157 0.000 0.675 62 V HN 0.230 nan 8.190 nan 0.000 0.461 63 Y N 1.016 121.214 120.300 -0.171 0.000 2.114 63 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 63 Y C 2.320 178.061 175.900 -0.265 0.000 1.143 63 Y CA 1.654 59.591 58.100 -0.273 0.000 1.135 63 Y CB -0.499 37.651 38.460 -0.517 0.000 0.980 63 Y HN 0.199 nan 8.280 nan 0.000 0.499 64 L N 0.195 121.185 121.223 -0.389 0.000 1.989 64 L HA -0.234 4.106 4.340 0.000 0.000 0.211 64 L C 2.519 179.237 176.870 -0.253 0.000 1.071 64 L CA 2.239 56.917 54.840 -0.270 0.000 0.749 64 L CB -0.657 41.493 42.059 0.152 0.000 0.890 64 L HN 0.343 nan 8.230 nan 0.000 0.431 65 E N -1.203 118.883 120.200 -0.191 0.000 2.187 65 E HA -0.298 4.052 4.350 0.000 0.000 0.199 65 E C 1.916 178.233 176.600 -0.471 0.000 1.004 65 E CA 1.586 57.809 56.400 -0.296 0.000 0.813 65 E CB -0.014 29.523 29.700 -0.271 0.000 0.736 65 E HN 0.653 nan 8.360 nan 0.000 0.468 66 H N -1.009 117.890 119.070 -0.286 0.000 2.465 66 H HA 0.106 4.662 4.556 0.001 0.000 0.289 66 H C 2.108 177.194 175.328 -0.402 0.000 1.022 66 H CA 0.524 56.405 56.048 -0.278 0.000 1.340 66 H CB 0.314 29.980 29.762 -0.161 0.000 1.437 66 H HN 0.041 nan 8.280 nan 0.000 0.539 67 R N 0.812 121.018 120.500 -0.490 0.000 2.096 67 R HA -0.117 4.223 4.340 0.000 0.000 0.235 67 R C 2.321 178.090 176.300 -0.886 0.000 1.127 67 R CA 0.727 56.445 56.100 -0.636 0.000 0.968 67 R CB -0.699 29.152 30.300 -0.749 0.000 0.861 67 R HN 0.400 nan 8.270 nan 0.000 0.440 68 M N 0.487 119.401 119.600 -1.143 0.000 2.067 68 M HA -0.174 4.306 4.480 0.000 0.000 0.260 68 M C 2.031 177.959 176.300 -0.619 0.000 1.069 68 M CA 1.664 56.233 55.300 -1.219 0.000 1.117 68 M CB -0.090 32.031 32.600 -0.800 0.000 1.334 68 M HN -0.064 nan 8.290 nan 0.000 0.407 69 Q N 0.718 120.235 119.800 -0.471 0.000 2.181 69 Q HA -0.207 4.134 4.340 0.000 0.000 0.205 69 Q C 1.711 177.577 176.000 -0.223 0.000 0.980 69 Q CA 1.888 57.509 55.803 -0.302 0.000 0.862 69 Q CB -0.322 28.272 28.738 -0.240 0.000 0.905 69 Q HN 0.699 nan 8.270 nan 0.000 0.429 70 E N -0.017 120.037 120.200 -0.245 0.000 2.085 70 E HA -0.192 4.158 4.350 0.000 0.000 0.194 70 E C 1.904 178.416 176.600 -0.146 0.000 0.994 70 E CA 1.004 57.305 56.400 -0.165 0.000 0.801 70 E CB -0.102 29.501 29.700 -0.162 0.000 0.743 70 E HN 0.343 nan 8.360 nan 0.000 0.453 71 A N 1.089 123.791 122.820 -0.196 0.000 1.851 71 A HA -0.203 4.117 4.320 0.000 0.000 0.216 71 A C 2.565 180.098 177.584 -0.084 0.000 1.195 71 A CA 1.765 53.734 52.037 -0.112 0.000 0.622 71 A CB -0.987 17.956 19.000 -0.094 0.000 0.831 71 A HN 0.130 nan 8.150 nan 0.000 0.444 72 V N 0.308 120.164 119.914 -0.097 0.000 2.250 72 V HA -0.351 3.769 4.120 0.000 0.000 0.250 72 V C 2.319 178.376 176.094 -0.061 0.000 1.060 72 V CA 2.515 64.775 62.300 -0.067 0.000 1.030 72 V CB -1.239 30.546 31.823 -0.063 0.000 0.643 72 V HN 0.681 nan 8.190 nan 0.000 0.445 73 E N 0.200 120.359 120.200 -0.068 0.000 2.267 73 E HA -0.149 4.202 4.350 0.000 0.000 0.197 73 E C 2.177 178.753 176.600 -0.041 0.000 0.998 73 E CA 1.117 57.487 56.400 -0.051 0.000 0.830 73 E CB -0.292 29.377 29.700 -0.052 0.000 0.751 73 E HN 0.669 nan 8.360 nan 0.000 0.491 74 A N 1.656 124.450 122.820 -0.044 0.000 1.843 74 A HA -0.172 4.148 4.320 0.000 0.000 0.213 74 A C 2.181 179.749 177.584 -0.026 0.000 1.202 74 A CA 1.076 53.095 52.037 -0.030 0.000 0.607 74 A CB -0.337 18.648 19.000 -0.026 0.000 0.847 74 A HN 0.163 nan 8.150 nan 0.000 0.445 75 E N 0.437 120.617 120.200 -0.033 0.000 2.130 75 E HA -0.249 4.101 4.350 0.000 0.000 0.196 75 E C 1.992 178.575 176.600 -0.029 0.000 0.998 75 E CA 1.126 57.505 56.400 -0.033 0.000 0.806 75 E CB -0.340 29.326 29.700 -0.056 0.000 0.738 75 E HN 0.412 nan 8.360 nan 0.000 0.459 76 R N -0.054 120.427 120.500 -0.032 0.000 2.105 76 R HA -0.092 4.248 4.340 0.000 0.000 0.239 76 R C 2.193 178.481 176.300 -0.019 0.000 1.135 76 R CA 1.265 57.349 56.100 -0.026 0.000 0.967 76 R CB -0.607 29.676 30.300 -0.027 0.000 0.861 76 R HN 0.256 nan 8.270 nan 0.000 0.442 77 A N -0.555 122.254 122.820 -0.018 0.000 2.132 77 A HA 0.233 4.553 4.320 0.000 0.000 0.213 77 A C 1.203 178.781 177.584 -0.010 0.000 1.154 77 A CA 0.990 53.019 52.037 -0.013 0.000 0.753 77 A CB 0.210 19.202 19.000 -0.013 0.000 0.826 77 A HN 0.414 nan 8.150 nan 0.000 0.469 78 G N -1.127 107.666 108.800 -0.011 0.000 2.226 78 G HA2 -0.149 3.811 3.960 0.000 0.000 0.176 78 G HA3 -0.149 3.811 3.960 0.000 0.000 0.176 78 G C 0.659 175.558 174.900 -0.003 0.000 1.042 78 G CA 0.242 45.338 45.100 -0.007 0.000 0.732 78 G HN 0.323 nan 8.290 nan 0.000 0.494 79 R N -0.216 120.282 120.500 -0.004 0.000 2.167 79 R HA 0.274 4.614 4.340 0.000 0.000 0.195 79 R C 1.548 177.852 176.300 0.006 0.000 1.027 79 R CA 0.976 57.077 56.100 0.002 0.000 1.114 79 R CB -0.516 29.784 30.300 -0.000 0.000 1.075 79 R HN 0.596 nan 8.270 nan 0.000 0.538 80 G N 0.344 109.144 108.800 -0.000 0.000 2.477 80 G HA2 0.265 4.225 3.960 0.000 0.000 0.304 80 G HA3 0.265 4.225 3.960 0.000 0.000 0.304 80 G C 0.771 175.672 174.900 0.001 0.000 1.175 80 G CA 0.042 45.146 45.100 0.006 0.000 0.907 80 G HN 0.183 nan 8.290 nan 0.000 0.509 81 T N -2.997 111.571 114.554 0.023 0.000 3.023 81 T HA 0.264 4.614 4.350 0.000 0.000 0.266 81 T C 1.804 176.458 174.700 -0.077 0.000 1.093 81 T CA 1.192 63.313 62.100 0.037 0.000 1.129 81 T CB -0.003 68.945 68.868 0.133 0.000 0.899 81 T HN 2.113 nan 8.240 nan 0.000 0.491 82 G N 0.620 109.356 108.800 -0.107 0.000 2.131 82 G HA2 -0.174 3.786 3.960 0.000 0.000 0.223 82 G HA3 -0.174 3.786 3.960 0.000 0.000 0.223 82 G C -0.180 174.491 174.900 -0.381 0.000 0.990 82 G CA 0.037 44.997 45.100 -0.233 0.000 0.671 82 G HN 0.794 nan 8.290 nan 0.000 0.521 83 H N -1.583 117.492 119.070 0.008 0.000 2.670 83 H HA 0.806 5.362 4.556 0.001 0.000 0.361 83 H C -0.835 174.514 175.328 0.035 0.000 1.169 83 H CA -0.756 55.249 56.048 -0.072 0.000 1.198 83 H CB 1.919 31.626 29.762 -0.092 0.000 1.700 83 H HN 0.244 nan 8.280 nan 0.000 0.542 84 F N 1.383 121.240 119.950 -0.155 0.000 2.619 84 F HA 0.539 5.067 4.527 0.001 0.000 0.308 84 F C -2.021 173.675 175.800 -0.173 0.000 1.097 84 F CA -1.248 56.682 58.000 -0.116 0.000 0.953 84 F CB 1.225 40.175 39.000 -0.085 0.000 1.287 84 F HN 0.350 nan 8.300 nan 0.000 0.446 85 I N 3.680 123.587 120.570 -1.105 0.000 2.560 85 I HA 0.687 4.857 4.170 0.000 0.000 0.283 85 I C -0.259 175.105 176.117 -1.255 0.000 1.115 85 I CA -0.853 59.912 61.300 -0.892 0.000 1.066 85 I CB 1.220 38.978 38.000 -0.404 0.000 1.221 85 I HN 0.728 nan 8.210 nan 0.000 0.450 86 G N 3.847 111.928 108.800 -1.198 0.000 2.498 86 G HA2 0.771 4.731 3.960 0.000 0.000 0.312 86 G HA3 0.771 4.731 3.960 0.000 0.000 0.312 86 G C -1.878 172.567 174.900 -0.757 0.000 1.230 86 G CA -0.705 43.933 45.100 -0.770 0.000 0.968 86 G HN 0.295 nan 8.290 nan 0.000 0.481 87 Y N -0.380 119.710 120.300 -0.350 0.000 2.425 87 Y HA 0.574 5.125 4.550 0.000 0.000 0.344 87 Y C 0.112 175.880 175.900 -0.218 0.000 0.969 87 Y CA -0.858 57.042 58.100 -0.334 0.000 1.052 87 Y CB 2.579 40.873 38.460 -0.276 0.000 1.215 87 Y HN 0.259 nan 8.280 nan 0.000 0.451 88 I N 4.220 124.727 120.570 -0.106 0.000 2.448 88 I HA 0.254 4.424 4.170 0.000 0.000 0.281 88 I C -1.363 174.760 176.117 0.010 0.000 1.027 88 I CA -0.831 60.509 61.300 0.066 0.000 1.111 88 I CB 0.822 38.850 38.000 0.047 0.000 1.236 88 I HN 0.519 nan 8.210 nan 0.000 0.452 89 Y N 3.960 124.413 120.300 0.256 0.000 2.316 89 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 89 Y C 0.653 176.740 175.900 0.312 0.000 1.083 89 Y CA -0.513 57.760 58.100 0.289 0.000 1.206 89 Y CB 0.776 39.446 38.460 0.350 0.000 1.195 89 Y HN 0.489 nan 8.280 nan 0.000 0.497 90 E N 2.684 123.111 120.200 0.378 0.000 2.194 90 E HA 0.491 4.841 4.350 0.000 0.000 0.284 90 E C -1.493 175.183 176.600 0.126 0.000 1.035 90 E CA -0.387 56.175 56.400 0.270 0.000 0.836 90 E CB 0.662 30.484 29.700 0.204 0.000 1.070 90 E HN 0.445 nan 8.360 nan 0.000 0.401 91 V N 5.229 125.129 119.914 -0.022 0.000 2.540 91 V HA 0.325 4.445 4.120 0.000 0.000 0.302 91 V C -0.003 175.998 176.094 -0.156 0.000 1.035 91 V CA -0.867 61.433 62.300 0.001 0.000 0.873 91 V CB 1.688 33.571 31.823 0.100 0.000 0.992 91 V HN 0.657 nan 8.190 nan 0.000 0.428 92 R N 3.392 123.858 120.500 -0.058 0.000 2.291 92 R HA 0.487 4.827 4.340 0.000 0.000 0.333 92 R C 0.166 176.217 176.300 -0.414 0.000 1.082 92 R CA -0.144 55.880 56.100 -0.126 0.000 0.948 92 R CB 0.411 30.785 30.300 0.124 0.000 1.009 92 R HN 0.891 nan 8.270 nan 0.000 0.460 93 A N 5.370 127.746 122.820 -0.740 0.000 2.527 93 A HA 0.135 4.455 4.320 0.000 0.000 0.313 93 A C -0.353 176.764 177.584 -0.779 0.000 1.410 93 A CA -0.805 50.340 52.037 -1.487 0.000 1.060 93 A CB -0.077 18.133 19.000 -1.318 0.000 1.137 93 A HN 0.882 nan 8.150 nan 0.000 0.542 94 D N 1.421 121.526 120.400 -0.492 0.000 2.469 94 D HA 0.060 4.700 4.640 0.000 0.000 0.278 94 D C -0.185 176.111 176.300 -0.007 0.000 1.231 94 D CA -0.825 53.104 54.000 -0.118 0.000 1.075 94 D CB -0.010 40.797 40.800 0.012 0.000 1.121 94 D HN 0.275 nan 8.370 nan 0.000 0.571 95 N N -0.855 117.864 118.700 0.032 0.000 3.243 95 N HA 0.162 4.902 4.740 0.000 0.000 0.310 95 N C -0.393 175.127 175.510 0.017 0.000 1.313 95 N CA -0.052 53.028 53.050 0.051 0.000 1.204 95 N CB -0.261 38.276 38.487 0.083 0.000 1.483 95 N HN 0.293 nan 8.380 nan 0.000 0.553 96 N N -0.448 118.219 118.700 -0.054 0.000 2.036 96 N HA 0.156 4.896 4.740 0.000 0.000 0.228 96 N C -1.372 173.786 175.510 -0.588 0.000 1.368 96 N CA -0.086 52.806 53.050 -0.265 0.000 0.846 96 N CB 0.470 38.935 38.487 -0.037 0.000 1.145 96 N HN 0.002 nan 8.380 nan 0.000 0.502 97 F N 1.054 120.655 119.950 -0.581 0.000 2.427 97 F HA 0.474 5.001 4.527 0.000 0.000 0.346 97 F C -0.624 174.935 175.800 -0.402 0.000 1.120 97 F CA -0.602 57.179 58.000 -0.366 0.000 1.033 97 F CB 0.682 39.607 39.000 -0.125 0.000 1.126 97 F HN -0.121 nan 8.300 nan 0.000 0.462 98 Y N 0.474 120.921 120.300 0.244 0.000 2.485 98 Y HA 0.638 5.188 4.550 0.000 0.000 0.345 98 Y C 0.610 176.503 175.900 -0.012 0.000 0.998 98 Y CA -1.880 56.309 58.100 0.150 0.000 1.059 98 Y CB 1.289 39.799 38.460 0.083 0.000 1.234 98 Y HN 0.699 nan 8.280 nan 0.000 0.461 99 G N 0.166 108.938 108.800 -0.048 0.000 2.442 99 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 99 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 99 G C 0.623 175.321 174.900 -0.336 0.000 1.263 99 G CA 0.040 44.767 45.100 -0.622 0.000 0.846 99 G HN 0.930 nan 8.290 nan 0.000 0.555 100 A N 2.280 124.876 122.820 -0.374 0.000 1.929 100 A HA 0.256 4.577 4.320 0.000 0.000 0.216 100 A C 2.683 180.192 177.584 -0.125 0.000 1.176 100 A CA 2.096 54.022 52.037 -0.186 0.000 0.628 100 A CB -0.714 18.202 19.000 -0.140 0.000 0.816 100 A HN 1.191 nan 8.150 nan 0.000 0.444 101 A N 0.056 122.728 122.820 -0.247 0.000 1.836 101 A HA -0.149 4.171 4.320 0.000 0.000 0.215 101 A C 2.414 179.820 177.584 -0.297 0.000 1.214 101 A CA 2.399 54.220 52.037 -0.360 0.000 0.636 101 A CB -1.406 17.296 19.000 -0.498 0.000 0.847 101 A HN 0.498 nan 8.150 nan 0.000 0.451 102 S N 0.273 115.809 115.700 -0.273 0.000 2.378 102 S HA -0.238 4.232 4.470 0.000 0.000 0.229 102 S C 2.233 176.853 174.600 0.032 0.000 1.052 102 S CA 1.903 60.037 58.200 -0.109 0.000 1.084 102 S CB -0.719 62.445 63.200 -0.060 0.000 0.950 102 S HN 0.649 nan 8.310 nan 0.000 0.440 103 S N 0.260 115.978 115.700 0.030 0.000 2.374 103 S HA -0.163 4.307 4.470 0.000 0.000 0.227 103 S C 1.599 176.301 174.600 0.170 0.000 1.037 103 S CA 1.658 59.910 58.200 0.086 0.000 1.024 103 S CB -0.505 62.726 63.200 0.053 0.000 0.861 103 S HN 0.633 nan 8.310 nan 0.000 0.456 104 Y N 1.708 122.074 120.300 0.110 0.000 2.092 104 Y HA -0.116 4.434 4.550 0.000 0.000 0.282 104 Y C 1.850 177.972 175.900 0.371 0.000 1.126 104 Y CA 1.314 59.539 58.100 0.208 0.000 1.111 104 Y CB -0.769 37.840 38.460 0.248 0.000 0.987 104 Y HN 0.142 nan 8.280 nan 0.000 0.489 105 F N 1.258 121.240 119.950 0.054 0.000 2.225 105 F HA -0.226 4.301 4.527 0.000 0.000 0.302 105 F C 2.519 178.272 175.800 -0.079 0.000 1.068 105 F CA 1.627 59.601 58.000 -0.045 0.000 1.327 105 F CB -0.779 38.273 39.000 0.086 0.000 1.043 105 F HN 0.285 nan 8.300 nan 0.000 0.506 106 E N -0.981 119.328 120.200 0.182 0.000 2.042 106 E HA -0.202 4.148 4.350 0.000 0.000 0.189 106 E C 2.207 178.881 176.600 0.124 0.000 0.974 106 E CA 0.686 57.157 56.400 0.118 0.000 0.806 106 E CB -0.660 29.103 29.700 0.105 0.000 0.769 106 E HN 0.463 nan 8.360 nan 0.000 0.451 107 Y N 1.415 121.711 120.300 -0.006 0.000 2.228 107 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 107 Y C 2.023 177.953 175.900 0.051 0.000 1.178 107 Y CA 1.292 59.419 58.100 0.046 0.000 1.202 107 Y CB -0.328 38.097 38.460 -0.058 0.000 0.974 107 Y HN -0.168 nan 8.280 nan 0.000 0.527 108 V N 0.352 120.286 119.914 0.034 0.000 2.323 108 V HA -0.238 3.882 4.120 0.000 0.000 0.244 108 V C 1.083 177.130 176.094 -0.078 0.000 1.041 108 V CA 2.205 64.449 62.300 -0.093 0.000 1.025 108 V CB -0.540 31.098 31.823 -0.308 0.000 0.656 108 V HN 0.242 nan 8.190 nan 0.000 0.451 109 D N -0.495 119.867 120.400 -0.063 0.000 2.652 109 D HA 0.088 4.728 4.640 0.000 0.000 0.247 109 D C 0.986 177.228 176.300 -0.096 0.000 1.232 109 D CA 0.510 54.471 54.000 -0.065 0.000 0.863 109 D CB 0.108 40.888 40.800 -0.032 0.000 1.023 109 D HN 0.401 nan 8.370 nan 0.000 0.474 110 T N -2.059 112.408 114.554 -0.145 0.000 3.123 110 T HA 0.050 4.400 4.350 0.000 0.000 0.259 110 T C 0.635 174.945 174.700 -0.650 0.000 0.871 110 T CA -0.106 61.792 62.100 -0.336 0.000 0.857 110 T CB 0.216 68.928 68.868 -0.259 0.000 1.267 110 T HN 0.089 nan 8.240 nan 0.000 0.556 111 Y N 1.274 121.396 120.300 -0.297 0.000 2.585 111 Y HA 0.561 5.111 4.550 0.000 0.000 0.272 111 Y C 1.232 177.010 175.900 -0.203 0.000 1.119 111 Y CA 0.272 58.185 58.100 -0.312 0.000 1.255 111 Y CB 1.285 39.405 38.460 -0.566 0.000 1.284 111 Y HN 0.305 nan 8.280 nan 0.000 0.499 112 G N 0.318 109.091 108.800 -0.046 0.000 2.535 112 G HA2 -0.101 3.859 3.960 0.000 0.000 0.662 112 G HA3 -0.101 3.859 3.960 0.000 0.000 0.662 112 G C -0.906 173.981 174.900 -0.021 0.000 1.417 112 G CA -0.480 44.597 45.100 -0.038 0.000 0.866 112 G HN -0.021 nan 8.290 nan 0.000 0.647 113 D N 0.541 120.925 120.400 -0.027 0.000 2.221 113 D HA -0.118 4.522 4.640 0.000 0.000 0.204 113 D C 2.315 178.623 176.300 0.013 0.000 0.982 113 D CA 1.628 55.617 54.000 -0.017 0.000 0.857 113 D CB 0.109 40.894 40.800 -0.026 0.000 0.934 113 D HN 0.571 nan 8.370 nan 0.000 0.475 114 N N 0.652 119.360 118.700 0.014 0.000 2.494 114 N HA -0.004 4.736 4.740 0.000 0.000 0.182 114 N C 1.348 176.890 175.510 0.053 0.000 1.076 114 N CA 0.808 53.874 53.050 0.026 0.000 0.908 114 N CB -0.218 38.278 38.487 0.014 0.000 0.967 114 N HN 0.122 nan 8.380 nan 0.000 0.449 115 A N -0.332 122.526 122.820 0.063 0.000 2.169 115 A HA 0.424 4.744 4.320 0.000 0.000 0.212 115 A C 1.015 178.735 177.584 0.227 0.000 1.153 115 A CA 0.509 52.612 52.037 0.110 0.000 0.756 115 A CB -0.407 18.622 19.000 0.049 0.000 0.813 115 A HN 0.434 nan 8.150 nan 0.000 0.471 116 G N -0.744 108.172 108.800 0.193 0.000 2.701 116 G HA2 0.517 4.477 3.960 0.000 0.000 0.300 116 G HA3 0.517 4.477 3.960 0.000 0.000 0.300 116 G C -1.089 173.969 174.900 0.263 0.000 1.410 116 G CA -0.774 44.496 45.100 0.282 0.000 1.014 116 G HN 0.090 nan 8.290 nan 0.000 0.509 117 R N 1.633 122.279 120.500 0.242 0.000 2.347 117 R HA 0.262 4.602 4.340 0.000 0.000 0.304 117 R C 1.758 178.116 176.300 0.096 0.000 1.072 117 R CA -0.659 55.519 56.100 0.130 0.000 0.980 117 R CB 0.904 31.241 30.300 0.062 0.000 0.986 117 R HN 0.583 nan 8.270 nan 0.000 0.448 118 I N 2.790 123.390 120.570 0.050 0.000 2.087 118 I HA -0.357 3.813 4.170 0.000 0.000 0.240 118 I C 0.912 176.950 176.117 -0.131 0.000 1.054 118 I CA 1.742 63.033 61.300 -0.016 0.000 1.311 118 I CB 0.062 38.043 38.000 -0.030 0.000 1.024 118 I HN 0.542 nan 8.210 nan 0.000 0.402 119 L N 1.502 122.625 121.223 -0.167 0.000 2.079 119 L HA -0.177 4.163 4.340 0.000 0.000 0.210 119 L C 2.766 179.509 176.870 -0.211 0.000 1.081 119 L CA 2.114 56.790 54.840 -0.273 0.000 0.752 119 L CB -1.644 40.153 42.059 -0.438 0.000 0.896 119 L HN 0.410 nan 8.230 nan 0.000 0.433 120 A N -1.082 121.617 122.820 -0.201 0.000 2.070 120 A HA -0.062 4.259 4.320 0.000 0.000 0.220 120 A C 2.321 179.617 177.584 -0.480 0.000 1.159 120 A CA 1.566 53.455 52.037 -0.247 0.000 0.656 120 A CB -0.911 17.962 19.000 -0.211 0.000 0.800 120 A HN 0.461 nan 8.150 nan 0.000 0.453 121 G N -1.364 107.030 108.800 -0.676 0.000 2.595 121 G HA2 0.248 4.208 3.960 0.000 0.000 0.213 121 G HA3 0.248 4.208 3.960 0.000 0.000 0.213 121 G C 1.594 176.442 174.900 -0.087 0.000 1.141 121 G CA 0.902 45.631 45.100 -0.618 0.000 0.806 121 G HN 0.659 nan 8.290 nan 0.000 0.530 122 A N 0.969 123.725 122.820 -0.106 0.000 1.933 122 A HA 0.085 4.405 4.320 0.000 0.000 0.218 122 A C 2.245 179.820 177.584 -0.014 0.000 1.175 122 A CA 1.343 53.362 52.037 -0.030 0.000 0.628 122 A CB -0.341 18.593 19.000 -0.110 0.000 0.814 122 A HN 0.370 nan 8.150 nan 0.000 0.444 123 L N -0.281 120.918 121.223 -0.041 0.000 2.044 123 L HA -0.063 4.277 4.340 0.000 0.000 0.205 123 L C 2.549 179.417 176.870 -0.004 0.000 1.075 123 L CA 2.451 57.280 54.840 -0.018 0.000 0.747 123 L CB -1.424 40.652 42.059 0.030 0.000 0.903 123 L HN 0.371 nan 8.230 nan 0.000 0.435 124 A N -0.690 122.098 122.820 -0.053 0.000 1.978 124 A HA -0.210 4.111 4.320 0.000 0.000 0.220 124 A C 2.226 179.782 177.584 -0.047 0.000 1.170 124 A CA 2.295 54.298 52.037 -0.057 0.000 0.636 124 A CB -0.993 17.956 19.000 -0.085 0.000 0.810 124 A HN 0.541 nan 8.150 nan 0.000 0.448 125 T N -1.992 112.554 114.554 -0.014 0.000 2.770 125 T HA -0.102 4.248 4.350 0.000 0.000 0.263 125 T C 1.738 176.448 174.700 0.016 0.000 1.039 125 T CA 1.457 63.547 62.100 -0.016 0.000 1.142 125 T CB -0.359 68.530 68.868 0.034 0.000 0.868 125 T HN 0.636 nan 8.240 nan 0.000 0.435 126 Y N 1.732 121.956 120.300 -0.127 0.000 2.483 126 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 126 Y C 1.997 177.634 175.900 -0.437 0.000 1.143 126 Y CA 1.082 59.056 58.100 -0.211 0.000 1.289 126 Y CB -0.191 38.181 38.460 -0.147 0.000 0.983 126 Y HN 0.257 nan 8.280 nan 0.000 0.556 127 Q N -0.476 119.240 119.800 -0.141 0.000 2.281 127 Q HA 0.098 4.438 4.340 0.000 0.000 0.215 127 Q C 0.789 176.728 176.000 -0.101 0.000 0.867 127 Q CA 0.653 56.259 55.803 -0.328 0.000 0.940 127 Q CB 0.438 29.202 28.738 0.043 0.000 1.111 127 Q HN 0.524 nan 8.270 nan 0.000 0.513 128 S N 1.073 116.738 115.700 -0.058 0.000 3.420 128 S HA -0.262 4.208 4.470 0.000 0.000 0.367 128 S C 0.085 174.786 174.600 0.168 0.000 1.063 128 S CA 1.030 59.263 58.200 0.055 0.000 1.073 128 S CB -1.951 61.313 63.200 0.106 0.000 0.905 128 S HN 0.637 nan 8.310 nan 0.000 0.485 129 E N 0.444 120.685 120.200 0.068 0.000 2.414 129 E HA 0.274 4.624 4.350 0.000 0.000 0.263 129 E C -0.679 175.943 176.600 0.036 0.000 1.000 129 E CA -0.057 56.407 56.400 0.106 0.000 0.914 129 E CB 0.307 30.033 29.700 0.044 0.000 0.948 129 E HN 0.464 nan 8.360 nan 0.000 0.444 130 Y N 3.197 123.523 120.300 0.044 0.000 2.391 130 Y HA 0.291 4.841 4.550 0.000 0.000 0.341 130 Y C -0.484 175.407 175.900 -0.016 0.000 0.965 130 Y CA -0.782 57.345 58.100 0.045 0.000 1.067 130 Y CB 1.491 40.024 38.460 0.121 0.000 1.199 130 Y HN 0.444 nan 8.280 nan 0.000 0.450 131 L N 4.308 125.522 121.223 -0.016 0.000 2.295 131 L HA 0.523 4.863 4.340 0.000 0.000 0.288 131 L C 0.265 177.052 176.870 -0.138 0.000 1.079 131 L CA -0.644 54.060 54.840 -0.226 0.000 0.830 131 L CB 0.502 42.068 42.059 -0.821 0.000 1.200 131 L HN 0.714 nan 8.230 nan 0.000 0.438 132 A N 3.620 126.289 122.820 -0.253 0.000 2.376 132 A HA 0.140 4.460 4.320 0.000 0.000 0.298 132 A C 0.001 177.510 177.584 -0.125 0.000 1.271 132 A CA -0.329 51.350 52.037 -0.597 0.000 0.926 132 A CB -0.335 18.150 19.000 -0.859 0.000 1.141 132 A HN 0.798 nan 8.150 nan 0.000 0.539 133 H N 2.918 121.896 119.070 -0.153 0.000 2.803 133 H HA 0.227 4.784 4.556 0.000 0.000 0.330 133 H C 1.063 176.274 175.328 -0.196 0.000 1.057 133 H CA 0.442 56.433 56.048 -0.096 0.000 1.458 133 H CB 0.174 29.943 29.762 0.012 0.000 1.470 133 H HN 1.018 nan 8.280 nan 0.000 0.560 134 R N 1.074 121.349 120.500 -0.376 0.000 1.223 134 R HA -0.263 4.077 4.340 0.000 0.000 0.016 134 R C -0.291 175.877 176.300 -0.219 0.000 0.961 134 R CA 2.118 57.992 56.100 -0.376 0.000 1.981 134 R CB -0.737 29.245 30.300 -0.530 0.000 0.135 134 R HN 0.889 nan 8.270 nan 0.000 0.732 135 R N 0.587 120.964 120.500 -0.205 0.000 2.692 135 R HA 0.646 4.986 4.340 0.000 0.000 0.269 135 R C -1.250 174.982 176.300 -0.114 0.000 1.030 135 R CA -0.803 55.226 56.100 -0.118 0.000 0.882 135 R CB 1.355 31.611 30.300 -0.073 0.000 1.250 135 R HN 0.287 nan 8.270 nan 0.000 0.465 136 I N 3.029 123.585 120.570 -0.023 0.000 2.420 136 I HA 0.456 4.626 4.170 0.000 0.000 0.282 136 I C -2.489 173.700 176.117 0.120 0.000 1.019 136 I CA -2.577 58.747 61.300 0.039 0.000 1.130 136 I CB 2.233 40.252 38.000 0.032 0.000 1.262 136 I HN 0.602 nan 8.210 nan 0.000 0.454 137 P HA 0.274 nan 4.420 nan 0.000 0.274 137 P C -2.445 174.897 177.300 0.071 0.000 1.231 137 P CA -1.143 61.987 63.100 0.049 0.000 0.790 137 P CB 0.502 32.218 31.700 0.027 0.000 0.951 138 P HA -0.207 nan 4.420 nan 0.000 0.216 138 P C 1.247 178.589 177.300 0.069 0.000 1.154 138 P CA 1.701 64.832 63.100 0.051 0.000 0.865 138 P CB -0.108 31.608 31.700 0.028 0.000 0.789 139 E N -0.898 119.322 120.200 0.032 0.000 2.219 139 E HA -0.195 4.156 4.350 0.000 0.000 0.198 139 E C 1.401 178.017 176.600 0.027 0.000 0.998 139 E CA 1.362 57.751 56.400 -0.019 0.000 0.818 139 E CB -1.017 28.646 29.700 -0.062 0.000 0.741 139 E HN 0.444 nan 8.360 nan 0.000 0.477 140 N N -0.719 118.072 118.700 0.153 0.000 2.388 140 N HA 0.136 4.877 4.740 0.000 0.000 0.176 140 N C -0.248 175.478 175.510 0.359 0.000 1.062 140 N CA -0.019 53.193 53.050 0.269 0.000 0.895 140 N CB 0.389 39.010 38.487 0.223 0.000 1.018 140 N HN 0.093 nan 8.380 nan 0.000 0.456 141 I N 1.330 122.074 120.570 0.289 0.000 2.406 141 I HA 0.079 4.249 4.170 0.000 0.000 0.293 141 I C 1.187 177.357 176.117 0.090 0.000 1.101 141 I CA 0.141 61.589 61.300 0.247 0.000 1.334 141 I CB 0.622 38.803 38.000 0.302 0.000 1.421 141 I HN 0.103 nan 8.210 nan 0.000 0.513 142 R N 6.604 127.030 120.500 -0.124 0.000 2.427 142 R HA 0.333 4.673 4.340 0.000 0.000 0.262 142 R C 0.250 176.383 176.300 -0.279 0.000 0.943 142 R CA -0.079 55.697 56.100 -0.541 0.000 1.081 142 R CB 0.331 29.835 30.300 -1.326 0.000 1.166 142 R HN 0.779 nan 8.270 nan 0.000 0.534 143 R N -1.389 119.094 120.500 -0.028 0.000 3.086 143 R HA 0.206 4.547 4.340 0.000 0.000 0.286 143 R C -2.338 174.127 176.300 0.276 0.000 0.958 143 R CA -0.498 55.665 56.100 0.105 0.000 0.822 143 R CB 0.839 31.156 30.300 0.029 0.000 1.382 143 R HN -0.053 nan 8.270 nan 0.000 0.519 144 V N 0.076 120.087 119.914 0.161 0.000 3.264 144 V HA 0.670 4.791 4.120 0.000 0.000 0.294 144 V C -1.897 174.105 176.094 -0.154 0.000 1.429 144 V CA -0.151 62.066 62.300 -0.137 0.000 1.053 144 V CB 2.684 34.272 31.823 -0.391 0.000 1.128 144 V HN 0.836 nan 8.190 nan 0.000 0.452 145 T N 4.383 118.789 114.554 -0.247 0.000 2.906 145 T HA 0.478 4.828 4.350 0.000 0.000 0.302 145 T C -0.504 174.013 174.700 -0.304 0.000 1.002 145 T CA -0.350 61.629 62.100 -0.201 0.000 0.988 145 T CB 0.995 69.787 68.868 -0.127 0.000 0.972 145 T HN 0.808 nan 8.240 nan 0.000 0.447 146 R N 2.339 122.605 120.500 -0.389 0.000 2.490 146 R HA 0.552 4.892 4.340 0.000 0.000 0.280 146 R C -1.051 175.043 176.300 -0.343 0.000 1.077 146 R CA -0.293 55.490 56.100 -0.528 0.000 1.065 146 R CB 0.474 30.443 30.300 -0.552 0.000 1.003 146 R HN 0.417 nan 8.270 nan 0.000 0.470 147 V N 5.906 125.579 119.914 -0.403 0.000 2.398 147 V HA 0.180 4.301 4.120 0.000 0.000 0.282 147 V C -1.148 174.838 176.094 -0.180 0.000 1.014 147 V CA -0.794 61.384 62.300 -0.203 0.000 0.838 147 V CB 0.705 32.449 31.823 -0.132 0.000 1.018 147 V HN 0.680 nan 8.190 nan 0.000 0.432 148 Y N 4.256 124.468 120.300 -0.147 0.000 2.334 148 Y HA 0.755 5.305 4.550 0.001 0.000 0.328 148 Y C -0.373 175.583 175.900 0.092 0.000 1.130 148 Y CA -0.356 57.695 58.100 -0.083 0.000 1.163 148 Y CB 1.331 39.739 38.460 -0.087 0.000 1.207 148 Y HN 0.782 nan 8.280 nan 0.000 0.471 149 H N 4.213 122.831 119.070 -0.752 0.000 2.771 149 H HA 0.362 4.918 4.556 0.001 0.000 0.361 149 H C -1.762 173.233 175.328 -0.556 0.000 1.108 149 H CA -0.894 54.925 56.048 -0.382 0.000 1.201 149 H CB 1.144 30.860 29.762 -0.076 0.000 1.681 149 H HN 0.648 nan 8.280 nan 0.000 0.534 150 N N 2.677 120.914 118.700 -0.771 0.000 2.558 150 N HA 0.214 4.955 4.740 0.000 0.000 0.242 150 N C 0.732 175.780 175.510 -0.769 0.000 0.979 150 N CA 0.224 53.076 53.050 -0.330 0.000 0.931 150 N CB 1.232 39.797 38.487 0.131 0.000 1.122 150 N HN 0.925 nan 8.380 nan 0.000 0.508 151 G N 2.340 110.843 108.800 -0.496 0.000 2.650 151 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 151 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 151 G C 1.237 176.064 174.900 -0.121 0.000 1.136 151 G CA 0.322 45.365 45.100 -0.095 0.000 0.789 151 G HN 0.544 nan 8.290 nan 0.000 0.536 152 I N 1.273 121.716 120.570 -0.212 0.000 2.286 152 I HA -0.010 4.160 4.170 0.000 0.000 0.245 152 I C 2.801 178.880 176.117 -0.063 0.000 1.104 152 I CA 1.887 63.112 61.300 -0.124 0.000 1.397 152 I CB -0.146 37.776 38.000 -0.130 0.000 1.072 152 I HN 0.250 nan 8.210 nan 0.000 0.417 153 T N -2.937 111.577 114.554 -0.066 0.000 3.044 153 T HA 0.387 4.737 4.350 0.000 0.000 0.260 153 T C 1.358 176.031 174.700 -0.044 0.000 1.019 153 T CA 0.226 62.308 62.100 -0.030 0.000 0.921 153 T CB 0.105 68.977 68.868 0.007 0.000 1.053 153 T HN 0.429 nan 8.240 nan 0.000 0.533 154 G N 1.525 110.264 108.800 -0.102 0.000 2.246 154 G HA2 -0.204 3.756 3.960 0.000 0.000 0.273 154 G HA3 -0.204 3.756 3.960 0.000 0.000 0.273 154 G C -0.451 174.422 174.900 -0.045 0.000 1.055 154 G CA -0.001 45.076 45.100 -0.039 0.000 0.851 154 G HN 0.677 nan 8.290 nan 0.000 0.500 155 E N 0.462 120.552 120.200 -0.183 0.000 2.145 155 E HA 0.476 4.826 4.350 0.000 0.000 0.270 155 E C -0.293 176.329 176.600 0.036 0.000 0.906 155 E CA -0.418 55.967 56.400 -0.024 0.000 0.761 155 E CB 1.285 31.012 29.700 0.046 0.000 1.116 155 E HN 0.173 nan 8.360 nan 0.000 0.408 156 T N 2.280 116.933 114.554 0.164 0.000 2.779 156 T HA 0.360 4.710 4.350 0.000 0.000 0.280 156 T C -0.333 174.466 174.700 0.165 0.000 0.987 156 T CA -0.606 61.635 62.100 0.234 0.000 0.966 156 T CB 1.322 70.324 68.868 0.223 0.000 0.933 156 T HN 0.224 nan 8.240 nan 0.000 0.442 157 T N 3.260 117.929 114.554 0.191 0.000 2.833 157 T HA 0.410 4.760 4.350 0.000 0.000 0.297 157 T C 0.106 174.846 174.700 0.066 0.000 1.015 157 T CA -0.609 61.561 62.100 0.117 0.000 0.963 157 T CB 1.033 69.964 68.868 0.106 0.000 0.955 157 T HN 0.493 nan 8.240 nan 0.000 0.449 158 T N 3.759 118.334 114.554 0.035 0.000 2.882 158 T HA 0.661 5.011 4.350 0.000 0.000 0.287 158 T C -0.016 174.698 174.700 0.023 0.000 0.992 158 T CA -0.626 61.477 62.100 0.005 0.000 1.076 158 T CB 0.810 69.680 68.868 0.003 0.000 0.961 158 T HN 0.723 nan 8.240 nan 0.000 0.490 159 T N 1.122 115.686 114.554 0.017 0.000 3.395 159 T HA 0.355 4.705 4.350 0.000 0.000 0.330 159 T C -1.126 173.664 174.700 0.149 0.000 1.076 159 T CA -1.025 61.158 62.100 0.137 0.000 1.070 159 T CB 1.153 70.188 68.868 0.279 0.000 1.119 159 T HN 0.517 nan 8.240 nan 0.000 0.462 160 E N 2.445 122.781 120.200 0.226 0.000 2.113 160 E HA 0.450 4.800 4.350 0.000 0.000 0.273 160 E C -0.843 176.065 176.600 0.513 0.000 0.924 160 E CA -0.920 55.618 56.400 0.231 0.000 0.764 160 E CB 1.195 30.959 29.700 0.105 0.000 1.104 160 E HN 0.493 nan 8.360 nan 0.000 0.406 161 Y N 0.415 120.775 120.300 0.100 0.000 2.453 161 Y HA 0.447 4.997 4.550 0.001 0.000 0.326 161 Y C 0.468 176.542 175.900 0.289 0.000 1.186 161 Y CA -1.887 56.320 58.100 0.180 0.000 1.200 161 Y CB 1.541 40.117 38.460 0.193 0.000 1.247 161 Y HN 0.275 nan 8.280 nan 0.000 0.482 162 S N 1.015 116.962 115.700 0.413 0.000 2.526 162 S HA 0.276 4.746 4.470 0.000 0.000 0.293 162 S C -0.755 173.710 174.600 -0.224 0.000 1.092 162 S CA -1.039 57.230 58.200 0.116 0.000 0.980 162 S CB 1.644 64.861 63.200 0.029 0.000 1.048 162 S HN 0.527 nan 8.310 nan 0.000 0.483 163 N N 1.186 119.369 118.700 -0.861 0.000 2.497 163 N HA 0.370 5.110 4.740 0.000 0.000 0.271 163 N C 0.764 176.095 175.510 -0.297 0.000 1.142 163 N CA -0.210 52.218 53.050 -1.037 0.000 0.965 163 N CB 1.385 39.160 38.487 -1.187 0.000 1.077 163 N HN 0.707 nan 8.380 nan 0.000 0.462 164 A N 4.765 127.496 122.820 -0.149 0.000 1.874 164 A HA -0.024 4.296 4.320 0.000 0.000 0.214 164 A C 1.766 179.338 177.584 -0.020 0.000 1.189 164 A CA 0.808 52.824 52.037 -0.035 0.000 0.615 164 A CB -0.176 18.826 19.000 0.003 0.000 0.830 164 A HN 0.796 nan 8.150 nan 0.000 0.443 165 R N -1.559 118.922 120.500 -0.031 0.000 2.341 165 R HA -0.100 4.240 4.340 0.000 0.000 0.213 165 R C 0.093 176.374 176.300 -0.032 0.000 1.082 165 R CA 0.348 56.434 56.100 -0.024 0.000 1.017 165 R CB -0.604 29.690 30.300 -0.009 0.000 0.860 165 R HN 0.598 nan 8.270 nan 0.000 0.473 166 Y N 1.618 121.850 120.300 -0.115 0.000 2.745 166 Y HA -0.017 4.533 4.550 0.000 0.000 0.335 166 Y C -0.197 175.668 175.900 -0.058 0.000 1.212 166 Y CA -0.312 57.733 58.100 -0.092 0.000 1.535 166 Y CB 0.438 38.826 38.460 -0.120 0.000 1.220 166 Y HN -0.296 nan 8.280 nan 0.000 0.531 167 V N 7.035 126.475 119.914 -0.789 0.000 2.432 167 V HA 0.195 4.316 4.120 0.000 0.000 0.275 167 V C 0.124 175.618 176.094 -1.001 0.000 1.043 167 V CA -0.491 61.422 62.300 -0.645 0.000 0.925 167 V CB 1.241 32.857 31.823 -0.344 0.000 0.985 167 V HN 0.826 nan 8.190 nan 0.000 0.466 168 S N 4.980 120.325 115.700 -0.592 0.000 2.480 168 S HA 0.664 5.134 4.470 0.000 0.000 0.286 168 S C -0.608 173.901 174.600 -0.152 0.000 1.180 168 S CA -0.518 57.489 58.200 -0.321 0.000 1.075 168 S CB 0.622 63.829 63.200 0.011 0.000 0.996 168 S HN 0.823 nan 8.310 nan 0.000 0.487 169 Q N 2.070 121.816 119.800 -0.089 0.000 2.482 169 Q HA 0.324 4.664 4.340 0.000 0.000 0.286 169 Q C -1.532 174.453 176.000 -0.024 0.000 1.007 169 Q CA -1.082 54.688 55.803 -0.055 0.000 0.801 169 Q CB 1.381 30.079 28.738 -0.067 0.000 1.455 169 Q HN 0.511 nan 8.270 nan 0.000 0.398 170 Q N 2.040 121.828 119.800 -0.020 0.000 2.337 170 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 170 Q C -0.420 175.564 176.000 -0.027 0.000 0.997 170 Q CA 0.196 55.989 55.803 -0.017 0.000 0.925 170 Q CB 1.197 29.928 28.738 -0.012 0.000 1.212 170 Q HN 0.797 nan 8.270 nan 0.000 0.436 171 T N 0.354 114.882 114.554 -0.043 0.000 2.838 171 T HA 0.853 5.203 4.350 0.000 0.000 0.292 171 T C -0.225 174.422 174.700 -0.089 0.000 1.113 171 T CA -1.001 61.065 62.100 -0.057 0.000 1.008 171 T CB 2.289 71.117 68.868 -0.067 0.000 1.259 171 T HN 0.481 nan 8.240 nan 0.000 0.520 172 R N -0.695 119.748 120.500 -0.095 0.000 2.710 172 R HA 0.728 5.068 4.340 0.000 0.000 0.270 172 R C -0.706 175.523 176.300 -0.118 0.000 1.021 172 R CA -1.018 55.009 56.100 -0.121 0.000 0.889 172 R CB 2.095 32.357 30.300 -0.063 0.000 1.243 172 R HN 1.000 nan 8.270 nan 0.000 0.464 173 A N 1.420 124.148 122.820 -0.153 0.000 2.466 173 A HA 0.057 4.377 4.320 0.000 0.000 0.238 173 A C 0.067 177.696 177.584 0.074 0.000 1.074 173 A CA -0.093 51.912 52.037 -0.054 0.000 0.774 173 A CB 0.074 19.067 19.000 -0.012 0.000 1.015 173 A HN 0.632 nan 8.150 nan 0.000 0.498 174 N N 1.789 120.563 118.700 0.124 0.000 2.452 174 N HA 0.093 4.833 4.740 0.000 0.000 0.266 174 N C -1.247 174.414 175.510 0.251 0.000 1.209 174 N CA -1.677 51.497 53.050 0.206 0.000 0.929 174 N CB 0.860 39.547 38.487 0.333 0.000 1.063 174 N HN 0.336 nan 8.380 nan 0.000 0.472 175 P HA -0.085 nan 4.420 nan 0.000 0.219 175 P C -0.513 176.880 177.300 0.156 0.000 1.150 175 P CA 0.762 63.955 63.100 0.155 0.000 0.814 175 P CB 0.202 31.966 31.700 0.107 0.000 0.787 176 N N 1.954 120.756 118.700 0.171 0.000 2.431 176 N HA 0.158 4.899 4.740 0.000 0.000 0.265 176 N C -2.293 173.303 175.510 0.143 0.000 1.184 176 N CA -1.124 52.006 53.050 0.133 0.000 0.943 176 N CB -0.446 38.110 38.487 0.116 0.000 1.080 176 N HN 0.165 nan 8.380 nan 0.000 0.477 177 P HA -0.052 nan 4.420 nan 0.000 0.267 177 P C -0.283 177.001 177.300 -0.027 0.000 1.200 177 P CA 0.053 63.192 63.100 0.064 0.000 0.772 177 P CB 0.280 32.009 31.700 0.049 0.000 0.855 178 Y N 2.352 122.495 120.300 -0.261 0.000 2.377 178 Y HA 0.209 4.759 4.550 0.000 0.000 0.330 178 Y C 0.159 175.969 175.900 -0.150 0.000 1.108 178 Y CA 0.149 57.987 58.100 -0.436 0.000 1.308 178 Y CB 0.024 38.188 38.460 -0.493 0.000 1.216 178 Y HN 0.251 nan 8.280 nan 0.000 0.518 179 T N 3.632 117.854 114.554 -0.553 0.000 2.771 179 T HA 0.578 4.928 4.350 0.000 0.000 0.281 179 T C -0.258 174.214 174.700 -0.381 0.000 0.982 179 T CA -0.888 61.030 62.100 -0.304 0.000 0.978 179 T CB 1.117 69.883 68.868 -0.171 0.000 0.930 179 T HN 0.532 nan 8.240 nan 0.000 0.447 180 S N 1.385 117.022 115.700 -0.105 0.000 2.747 180 S HA 0.721 5.191 4.470 0.000 0.000 0.300 180 S C 0.137 174.767 174.600 0.050 0.000 1.121 180 S CA -1.029 57.142 58.200 -0.048 0.000 0.995 180 S CB 1.541 64.776 63.200 0.058 0.000 1.113 180 S HN 0.709 nan 8.310 nan 0.000 0.547 181 R N 1.142 121.656 120.500 0.024 0.000 2.543 181 R HA 0.348 4.689 4.340 0.000 0.000 0.268 181 R C 0.125 176.323 176.300 -0.171 0.000 1.067 181 R CA -0.667 55.452 56.100 0.032 0.000 1.142 181 R CB 0.373 30.698 30.300 0.042 0.000 1.110 181 R HN 0.617 nan 8.270 nan 0.000 0.549 182 R N 1.261 121.539 120.500 -0.370 0.000 2.640 182 R HA 0.030 4.370 4.340 0.000 0.000 0.270 182 R C -0.277 175.977 176.300 -0.076 0.000 1.024 182 R CA 0.369 56.132 56.100 -0.561 0.000 1.085 182 R CB 0.400 30.558 30.300 -0.237 0.000 0.963 182 R HN 0.724 nan 8.270 nan 0.000 0.426 183 S N 1.586 117.330 115.700 0.073 0.000 2.596 183 S HA 0.095 4.565 4.470 0.000 0.000 0.260 183 S C 0.984 175.616 174.600 0.052 0.000 1.336 183 S CA -0.156 58.093 58.200 0.081 0.000 0.993 183 S CB 1.036 64.299 63.200 0.105 0.000 0.923 183 S HN 0.536 nan 8.310 nan 0.000 0.567 184 V N -0.078 119.866 119.914 0.050 0.000 3.539 184 V HA 0.577 4.697 4.120 0.000 0.000 0.262 184 V C 0.880 177.001 176.094 0.045 0.000 1.381 184 V CA 0.283 62.609 62.300 0.043 0.000 1.060 184 V CB -1.094 30.752 31.823 0.038 0.000 0.842 184 V HN 0.918 nan 8.190 nan 0.000 0.445 185 A N 2.027 124.877 122.820 0.050 0.000 2.466 185 A HA 0.538 4.858 4.320 0.000 0.000 0.238 185 A C 0.749 178.364 177.584 0.051 0.000 1.074 185 A CA 0.654 52.721 52.037 0.051 0.000 0.774 185 A CB -0.026 19.009 19.000 0.058 0.000 1.015 185 A HN 1.066 nan 8.150 nan 0.000 0.498 186 S N 1.392 117.120 115.700 0.047 0.000 2.473 186 S HA 0.495 4.965 4.470 0.000 0.000 0.312 186 S C -0.345 174.284 174.600 0.048 0.000 1.087 186 S CA -0.488 57.737 58.200 0.041 0.000 1.077 186 S CB -0.370 62.849 63.200 0.033 0.000 1.065 186 S HN 0.389 nan 8.310 nan 0.000 0.510 187 I N 3.316 123.917 120.570 0.052 0.000 2.428 187 I HA 0.173 4.343 4.170 0.000 0.000 0.289 187 I C 1.192 177.322 176.117 0.022 0.000 1.019 187 I CA -0.124 61.214 61.300 0.064 0.000 1.351 187 I CB 1.379 39.424 38.000 0.074 0.000 1.412 187 I HN 0.443 nan 8.210 nan 0.000 0.513 188 V N 3.920 123.832 119.914 -0.003 0.000 2.575 188 V HA 0.460 4.580 4.120 0.000 0.000 0.242 188 V C 0.935 176.863 176.094 -0.277 0.000 1.045 188 V CA 1.138 63.320 62.300 -0.197 0.000 1.065 188 V CB -0.431 31.137 31.823 -0.425 0.000 0.717 188 V HN 0.935 nan 8.190 nan 0.000 0.467 189 G N -0.908 107.810 108.800 -0.136 0.000 2.495 189 G HA2 0.416 4.376 3.960 0.000 0.000 0.294 189 G HA3 0.416 4.376 3.960 0.000 0.000 0.294 189 G C -1.087 174.021 174.900 0.347 0.000 1.397 189 G CA -0.301 44.825 45.100 0.043 0.000 0.790 189 G HN -0.073 nan 8.290 nan 0.000 0.486 190 T N 1.676 116.397 114.554 0.279 0.000 2.727 190 T HA 0.426 4.776 4.350 0.000 0.000 0.295 190 T C 0.621 175.451 174.700 0.217 0.000 0.915 190 T CA -0.104 62.124 62.100 0.213 0.000 1.066 190 T CB 0.551 69.516 68.868 0.162 0.000 0.891 190 T HN 0.374 nan 8.240 nan 0.000 0.516 191 L N 3.902 125.173 121.223 0.079 0.000 2.380 191 L HA 0.559 4.899 4.340 0.000 0.000 0.273 191 L C 0.019 176.842 176.870 -0.078 0.000 1.138 191 L CA -0.275 54.508 54.840 -0.095 0.000 0.832 191 L CB 0.950 42.923 42.059 -0.143 0.000 1.124 191 L HN 0.384 nan 8.230 nan 0.000 0.454 192 V N 4.499 124.336 119.914 -0.129 0.000 3.000 192 V HA 0.332 4.453 4.120 0.000 0.000 0.300 192 V C -0.559 175.424 176.094 -0.185 0.000 1.251 192 V CA -0.738 61.447 62.300 -0.190 0.000 0.972 192 V CB 2.597 34.210 31.823 -0.350 0.000 1.065 192 V HN 0.816 nan 8.190 nan 0.000 0.431 193 R N 5.293 125.696 120.500 -0.162 0.000 2.490 193 R HA 0.452 4.793 4.340 0.000 0.000 0.280 193 R C -0.209 176.010 176.300 -0.134 0.000 1.077 193 R CA -0.595 55.435 56.100 -0.116 0.000 1.065 193 R CB 0.896 31.150 30.300 -0.076 0.000 1.003 193 R HN 0.649 nan 8.270 nan 0.000 0.470 194 M N 2.409 121.949 119.600 -0.100 0.000 2.197 194 M HA 0.178 4.658 4.480 0.000 0.000 0.305 194 M C 0.306 176.561 176.300 -0.076 0.000 1.162 194 M CA -0.073 55.166 55.300 -0.101 0.000 1.099 194 M CB 0.436 32.988 32.600 -0.080 0.000 1.430 194 M HN 0.856 nan 8.290 nan 0.000 0.481 195 A N 2.724 125.493 122.820 -0.085 0.000 1.557 195 A HA -0.098 4.222 4.320 0.000 0.000 0.226 195 A C -2.031 175.488 177.584 -0.107 0.000 1.168 195 A CA -0.138 51.842 52.037 -0.094 0.000 0.798 195 A CB -1.950 17.003 19.000 -0.078 0.000 1.143 195 A HN 0.521 nan 8.150 nan 0.000 0.237 196 P HA 0.480 nan 4.420 nan 0.000 0.279 196 P C -0.118 177.158 177.300 -0.040 0.000 1.276 196 P CA -0.578 62.467 63.100 -0.092 0.000 0.801 196 P CB 0.806 32.454 31.700 -0.086 0.000 1.127 197 V N 0.658 120.552 119.914 -0.033 0.000 2.572 197 V HA 0.182 4.302 4.120 0.000 0.000 0.291 197 V C 0.490 176.558 176.094 -0.042 0.000 1.039 197 V CA 0.269 62.453 62.300 -0.193 0.000 1.055 197 V CB 0.659 32.180 31.823 -0.503 0.000 0.969 197 V HN 0.268 nan 8.190 nan 0.000 0.482 198 V N 3.067 122.896 119.914 -0.142 0.000 2.932 198 V HA 0.589 4.709 4.120 0.000 0.000 0.307 198 V C 0.520 176.527 176.094 -0.146 0.000 1.147 198 V CA -0.666 61.579 62.300 -0.092 0.000 0.951 198 V CB 1.828 33.465 31.823 -0.311 0.000 1.031 198 V HN 0.943 nan 8.190 nan 0.000 0.426 199 G N 1.795 110.544 108.800 -0.085 0.000 2.272 199 G HA2 0.361 4.322 3.960 0.000 0.000 0.247 199 G HA3 0.361 4.322 3.960 0.000 0.000 0.247 199 G C 1.127 175.962 174.900 -0.107 0.000 1.272 199 G CA 0.369 45.407 45.100 -0.102 0.000 0.921 199 G HN 1.374 nan 8.290 nan 0.000 0.495 200 A N 2.171 124.936 122.820 -0.092 0.000 1.986 200 A HA -0.177 4.143 4.320 0.000 0.000 0.220 200 A C 2.500 180.092 177.584 0.015 0.000 1.171 200 A CA 1.979 53.994 52.037 -0.036 0.000 0.640 200 A CB -0.565 18.421 19.000 -0.023 0.000 0.811 200 A HN 0.706 nan 8.150 nan 0.000 0.451 201 c N -1.608 116.961 118.600 -0.053 0.000 2.610 201 c HA -0.045 4.525 4.570 0.000 0.000 0.285 201 c C 2.665 176.728 174.090 -0.045 0.000 1.267 201 c CA 1.130 57.437 56.329 -0.037 0.000 1.716 201 c CB -1.224 41.222 42.510 -0.107 0.000 2.117 201 c HN 0.767 nan 8.230 nan 0.000 0.481 202 M N 1.652 121.217 119.600 -0.058 0.000 2.151 202 M HA -0.290 4.190 4.480 0.000 0.000 0.256 202 M C 2.225 178.495 176.300 -0.049 0.000 1.072 202 M CA 2.792 58.064 55.300 -0.047 0.000 1.090 202 M CB -0.447 32.126 32.600 -0.044 0.000 1.294 202 M HN 0.412 nan 8.290 nan 0.000 0.415 203 A N -0.351 122.394 122.820 -0.125 0.000 1.972 203 A HA -0.174 4.147 4.320 0.000 0.000 0.219 203 A C 2.140 179.806 177.584 0.136 0.000 1.169 203 A CA 1.820 53.790 52.037 -0.112 0.000 0.635 203 A CB -0.620 18.258 19.000 -0.203 0.000 0.810 203 A HN 0.656 nan 8.150 nan 0.000 0.446 204 R N -1.064 119.532 120.500 0.159 0.000 2.223 204 R HA 0.048 4.388 4.340 0.000 0.000 0.198 204 R C 1.973 178.530 176.300 0.428 0.000 0.984 204 R CA 0.699 56.983 56.100 0.307 0.000 1.018 204 R CB -0.011 30.525 30.300 0.393 0.000 0.945 204 R HN 0.678 nan 8.270 nan 0.000 0.479 205 Q N -0.598 119.327 119.800 0.209 0.000 2.389 205 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 205 Q C 1.788 177.919 176.000 0.219 0.000 0.944 205 Q CA 0.846 56.712 55.803 0.104 0.000 0.908 205 Q CB 0.312 28.824 28.738 -0.375 0.000 1.002 205 Q HN 0.234 nan 8.270 nan 0.000 0.493 206 A N 1.161 124.142 122.820 0.269 0.000 2.015 206 A HA -0.087 4.233 4.320 0.000 0.000 0.219 206 A C 0.869 178.640 177.584 0.313 0.000 1.163 206 A CA 0.682 52.925 52.037 0.342 0.000 0.646 206 A CB 0.077 19.451 19.000 0.624 0.000 0.806 206 A HN 0.128 nan 8.150 nan 0.000 0.448 207 E N 0.707 121.097 120.200 0.317 0.000 2.373 207 E HA 0.441 4.792 4.350 0.000 0.000 0.263 207 E C 0.128 176.859 176.600 0.218 0.000 1.073 207 E CA 0.547 57.102 56.400 0.258 0.000 0.894 207 E CB 1.116 30.958 29.700 0.237 0.000 1.008 207 E HN 0.507 nan 8.360 nan 0.000 0.420 208 S N -0.630 115.165 115.700 0.159 0.000 2.800 208 S HA 0.362 4.833 4.470 0.000 0.000 0.293 208 S C -0.708 173.943 174.600 0.085 0.000 1.209 208 S CA -0.885 57.388 58.200 0.120 0.000 0.884 208 S CB 0.655 63.914 63.200 0.098 0.000 1.244 208 S HN 0.355 nan 8.310 nan 0.000 0.540 209 S N 0.819 116.554 115.700 0.058 0.000 2.592 209 S HA 0.680 5.150 4.470 0.000 0.000 0.305 209 S C -0.361 174.261 174.600 0.037 0.000 1.118 209 S CA -0.378 57.848 58.200 0.043 0.000 1.075 209 S CB -1.031 62.186 63.200 0.029 0.000 1.107 209 S HN 0.908 nan 8.310 nan 0.000 0.503 222 A N 2.171 124.999 122.820 0.015 0.000 2.366 222 A HA 0.470 4.790 4.320 0.000 0.000 0.272 222 A C -0.044 177.549 177.584 0.015 0.000 1.135 222 A CA -0.198 51.845 52.037 0.011 0.000 0.804 222 A CB 0.318 19.318 19.000 -0.000 0.000 1.064 222 A HN 0.588 nan 8.150 nan 0.000 0.499 223 M N 3.878 123.491 119.600 0.022 0.000 2.146 223 M HA 0.226 4.706 4.480 0.000 0.000 0.352 223 M C -0.666 175.636 176.300 0.003 0.000 1.343 223 M CA -0.138 55.179 55.300 0.028 0.000 1.115 223 M CB 0.476 33.108 32.600 0.054 0.000 1.657 223 M HN 0.416 nan 8.290 nan 0.000 0.471 224 V N 7.744 127.654 119.914 -0.006 0.000 2.403 224 V HA 0.113 4.233 4.120 0.000 0.000 0.265 224 V C -0.039 176.026 176.094 -0.048 0.000 1.034 224 V CA 0.178 62.461 62.300 -0.028 0.000 1.036 224 V CB -0.061 31.746 31.823 -0.027 0.000 1.032 224 V HN 0.696 nan 8.190 nan 0.000 0.478 225 L N 6.421 127.601 121.223 -0.071 0.000 2.295 225 L HA 0.607 4.948 4.340 0.000 0.000 0.285 225 L C -0.153 176.621 176.870 -0.161 0.000 1.035 225 L CA -0.293 54.480 54.840 -0.111 0.000 0.806 225 L CB 1.796 43.785 42.059 -0.117 0.000 1.214 225 L HN 0.359 nan 8.230 nan 0.000 0.426 226 V N 2.995 122.811 119.914 -0.163 0.000 3.046 226 V HA 0.422 4.542 4.120 0.000 0.000 0.316 226 V C -1.071 174.927 176.094 -0.160 0.000 1.104 226 V CA -0.519 61.691 62.300 -0.150 0.000 1.006 226 V CB 2.495 34.277 31.823 -0.068 0.000 1.058 226 V HN 0.401 nan 8.190 nan 0.000 0.440 227 Y N 4.263 124.588 120.300 0.042 0.000 2.436 227 Y HA 0.210 4.760 4.550 0.000 0.000 0.343 227 Y C 0.810 176.795 175.900 0.142 0.000 1.008 227 Y CA -0.005 58.142 58.100 0.078 0.000 1.241 227 Y CB 0.270 38.773 38.460 0.073 0.000 1.153 227 Y HN 0.703 nan 8.280 nan 0.000 0.521 228 Y N 2.246 122.618 120.300 0.120 0.000 2.132 228 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 228 Y C 1.675 177.614 175.900 0.065 0.000 1.193 228 Y CA 2.288 60.411 58.100 0.038 0.000 1.157 228 Y CB -0.161 38.286 38.460 -0.022 0.000 0.966 228 Y HN 0.651 nan 8.280 nan 0.000 0.511 229 E N -0.615 119.704 120.200 0.199 0.000 2.153 229 E HA -0.144 4.206 4.350 0.000 0.000 0.194 229 E C 2.291 179.007 176.600 0.193 0.000 0.988 229 E CA 1.456 57.919 56.400 0.104 0.000 0.811 229 E CB -0.458 29.277 29.700 0.059 0.000 0.746 229 E HN 0.511 nan 8.360 nan 0.000 0.466 230 S N 0.703 116.550 115.700 0.245 0.000 2.500 230 S HA -0.107 4.363 4.470 0.000 0.000 0.239 230 S C 1.610 176.436 174.600 0.376 0.000 0.989 230 S CA 1.115 59.495 58.200 0.301 0.000 0.951 230 S CB -0.278 63.079 63.200 0.262 0.000 0.759 230 S HN 0.444 nan 8.310 nan 0.000 0.523 231 I N -2.632 118.114 120.570 0.293 0.000 4.541 231 I HA 0.550 4.720 4.170 0.000 0.000 0.337 231 I C 1.479 177.730 176.117 0.223 0.000 1.338 231 I CA 0.254 61.719 61.300 0.275 0.000 1.244 231 I CB -0.832 37.238 38.000 0.116 0.000 1.417 231 I HN 0.122 nan 8.210 nan 0.000 0.501 232 A N 0.896 123.812 122.820 0.160 0.000 2.076 232 A HA -0.075 4.245 4.320 0.000 0.000 0.220 232 A C 0.360 177.859 177.584 -0.143 0.000 1.160 232 A CA 1.367 53.379 52.037 -0.041 0.000 0.653 232 A CB -0.657 18.189 19.000 -0.256 0.000 0.801 232 A HN 0.518 nan 8.150 nan 0.000 0.455 233 Y N 0.102 120.448 120.300 0.077 0.000 2.350 233 Y HA 0.394 4.943 4.550 -0.001 0.000 0.338 233 Y C 0.772 176.758 175.900 0.144 0.000 0.961 233 Y CA -0.781 57.349 58.100 0.050 0.000 1.100 233 Y CB 1.560 40.005 38.460 -0.026 0.000 1.179 233 Y HN 0.201 nan 8.280 nan 0.000 0.454 234 S N 2.230 118.100 115.700 0.284 0.000 2.569 234 S HA 0.306 4.776 4.470 0.000 0.000 0.274 234 S C -0.472 174.344 174.600 0.360 0.000 1.353 234 S CA -0.378 58.009 58.200 0.311 0.000 1.023 234 S CB 0.489 63.800 63.200 0.184 0.000 0.876 234 S HN 0.350 nan 8.310 nan 0.000 0.540 235 F N 0.000 119.983 119.950 0.056 0.000 2.286 235 F HA 0.000 4.527 4.527 0.001 0.000 0.279 235 F CA 0.000 58.024 58.000 0.040 0.000 1.383 235 F CB 0.000 39.021 39.000 0.035 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574