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 3bf1_1_E DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.277 176.300 -0.038 0.000 1.140 -2 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 -2 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 -1 D N 4.149 124.519 120.400 -0.051 0.000 2.210 -1 D HA 0.536 5.176 4.640 -0.000 0.000 0.249 -1 D C -2.321 173.905 176.300 -0.123 0.000 1.062 -1 D CA -0.596 53.363 54.000 -0.069 0.000 0.891 -1 D CB 1.580 42.343 40.800 -0.062 0.000 1.186 -1 D HN 0.354 nan 8.370 nan 0.000 0.432 0 P HA 0.310 nan 4.420 nan 0.000 0.277 0 P C -0.699 176.359 177.300 -0.405 0.000 1.240 0 P CA -0.578 62.303 63.100 -0.365 0.000 0.798 0 P CB 0.697 32.166 31.700 -0.383 0.000 0.979 1 M N 2.567 121.822 119.600 -0.574 0.000 2.149 1 M HA 0.381 4.861 4.480 -0.000 0.000 0.273 1 M C -2.144 173.840 176.300 -0.527 0.000 0.972 1 M CA -0.433 54.632 55.300 -0.391 0.000 0.984 1 M CB 0.848 33.339 32.600 -0.182 0.000 1.699 1 M HN 0.157 nan 8.290 nan 0.000 0.462 2 Y N 4.170 124.386 120.300 -0.140 0.000 2.360 2 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 2 Y C -0.780 175.111 175.900 -0.015 0.000 1.039 2 Y CA -0.973 57.007 58.100 -0.200 0.000 1.109 2 Y CB 1.491 39.756 38.460 -0.325 0.000 1.201 2 Y HN 0.644 nan 8.280 nan 0.000 0.458 3 L N 4.981 126.294 121.223 0.150 0.000 2.282 3 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 3 L C -1.347 175.673 176.870 0.249 0.000 1.033 3 L CA -0.463 54.488 54.840 0.185 0.000 0.807 3 L CB 0.421 42.527 42.059 0.079 0.000 1.209 3 L HN 0.537 nan 8.230 nan 0.000 0.423 4 L N 6.070 127.449 121.223 0.259 0.000 2.322 4 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 4 L C -0.813 176.100 176.870 0.070 0.000 1.014 4 L CA -0.851 54.105 54.840 0.192 0.000 0.815 4 L CB 1.787 43.979 42.059 0.222 0.000 1.247 4 L HN 0.278 nan 8.230 nan 0.000 0.421 5 V N 1.182 121.065 119.914 -0.051 0.000 2.487 5 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 5 V C -1.003 174.937 176.094 -0.256 0.000 1.028 5 V CA -0.416 61.730 62.300 -0.257 0.000 0.860 5 V CB 2.083 33.762 31.823 -0.239 0.000 0.991 5 V HN 0.706 nan 8.190 nan 0.000 0.427 6 D N 3.745 123.950 120.400 -0.325 0.000 2.454 6 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 6 D C -0.772 175.391 176.300 -0.228 0.000 1.129 6 D CA -0.249 53.621 54.000 -0.217 0.000 0.877 6 D CB 1.743 42.446 40.800 -0.162 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 4.047 123.864 119.914 -0.162 0.000 2.339 7 V HA 0.647 4.767 4.120 -0.000 0.000 0.261 7 V C 1.261 177.313 176.094 -0.069 0.000 1.058 7 V CA -0.382 61.852 62.300 -0.111 0.000 0.897 7 V CB 0.762 32.559 31.823 -0.044 0.000 1.052 7 V HN 0.571 nan 8.190 nan 0.000 0.480 8 G N 2.958 111.720 108.800 -0.064 0.000 2.511 8 G HA2 0.237 4.197 3.960 -0.000 0.000 0.316 8 G HA3 0.237 4.197 3.960 -0.000 0.000 0.316 8 G C 0.677 175.541 174.900 -0.060 0.000 1.210 8 G CA -0.568 44.501 45.100 -0.053 0.000 0.969 8 G HN 0.511 nan 8.290 nan 0.000 0.492 9 N N -0.812 117.847 118.700 -0.067 0.000 2.244 9 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 9 N C 2.243 177.675 175.510 -0.130 0.000 1.016 9 N CA 1.990 54.992 53.050 -0.081 0.000 0.866 9 N CB 0.116 38.564 38.487 -0.065 0.000 0.980 9 N HN 0.639 nan 8.380 nan 0.000 0.430 10 T N -2.674 111.763 114.554 -0.195 0.000 3.071 10 T HA 0.101 4.451 4.350 -0.000 0.000 0.239 10 T C 0.626 175.024 174.700 -0.503 0.000 0.997 10 T CA 0.097 61.963 62.100 -0.390 0.000 1.134 10 T CB 0.090 68.629 68.868 -0.549 0.000 0.928 10 T HN 0.113 nan 8.240 nan 0.000 0.453 11 H N 0.411 119.454 119.070 -0.046 0.000 2.670 11 H HA 0.785 5.341 4.556 0.000 0.000 0.361 11 H C -0.995 174.308 175.328 -0.043 0.000 1.169 11 H CA -0.880 55.149 56.048 -0.032 0.000 1.198 11 H CB 2.118 31.860 29.762 -0.032 0.000 1.700 11 H HN 0.125 nan 8.280 nan 0.000 0.542 12 S N 1.196 116.966 115.700 0.116 0.000 2.561 12 S HA 0.332 4.802 4.470 -0.000 0.000 0.303 12 S C -0.682 173.839 174.600 -0.131 0.000 1.110 12 S CA -0.805 57.351 58.200 -0.073 0.000 1.034 12 S CB 1.386 64.525 63.200 -0.103 0.000 1.010 12 S HN 0.282 nan 8.310 nan 0.000 0.482 13 V N 4.078 123.836 119.914 -0.260 0.000 2.465 13 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 13 V C -0.967 174.900 176.094 -0.379 0.000 1.045 13 V CA -0.304 61.903 62.300 -0.155 0.000 0.938 13 V CB 0.389 32.153 31.823 -0.099 0.000 0.986 13 V HN 0.760 nan 8.190 nan 0.000 0.467 14 F N 2.733 122.763 119.950 0.135 0.000 2.493 14 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 14 F C 0.311 176.299 175.800 0.312 0.000 1.126 14 F CA -0.276 57.837 58.000 0.189 0.000 0.937 14 F CB 2.105 41.205 39.000 0.167 0.000 1.146 14 F HN 0.420 nan 8.300 nan 0.000 0.442 15 S N 3.504 119.439 115.700 0.392 0.000 2.538 15 S HA 0.757 5.227 4.470 -0.000 0.000 0.288 15 S C -1.461 173.377 174.600 0.397 0.000 1.108 15 S CA -0.430 57.985 58.200 0.359 0.000 0.971 15 S CB 1.064 64.380 63.200 0.193 0.000 1.041 15 S HN 0.472 nan 8.310 nan 0.000 0.483 16 I N 3.384 124.203 120.570 0.414 0.000 2.378 16 I HA 0.635 4.805 4.170 -0.000 0.000 0.291 16 I C 0.061 176.300 176.117 0.203 0.000 0.992 16 I CA 0.480 61.976 61.300 0.326 0.000 1.154 16 I CB 1.950 40.189 38.000 0.398 0.000 1.315 16 I HN 0.692 nan 8.210 nan 0.000 0.448 17 T N 4.701 119.335 114.554 0.133 0.000 2.868 17 T HA 0.432 4.782 4.350 -0.000 0.000 0.306 17 T C 0.218 174.898 174.700 -0.033 0.000 1.224 17 T CA -0.404 61.662 62.100 -0.058 0.000 1.012 17 T CB 1.234 69.926 68.868 -0.293 0.000 1.221 17 T HN 0.664 nan 8.240 nan 0.000 0.499 18 E N 0.904 121.030 120.200 -0.124 0.000 2.413 18 E HA 0.107 4.457 4.350 -0.000 0.000 0.203 18 E C 0.097 176.678 176.600 -0.032 0.000 0.957 18 E CA 0.449 56.799 56.400 -0.083 0.000 0.950 18 E CB 0.659 30.301 29.700 -0.097 0.000 0.957 18 E HN 0.776 nan 8.360 nan 0.000 0.497 19 D N -1.449 118.846 120.400 -0.174 0.000 2.410 19 D HA 0.108 4.748 4.640 -0.000 0.000 0.275 19 D C 1.196 177.186 176.300 -0.516 0.000 1.152 19 D CA 0.521 54.409 54.000 -0.186 0.000 0.825 19 D CB 0.319 41.025 40.800 -0.157 0.000 1.312 19 D HN 0.115 nan 8.370 nan 0.000 0.532 20 G N 0.704 108.905 108.800 -0.999 0.000 2.137 20 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.237 20 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.237 20 G C 0.950 175.364 174.900 -0.809 0.000 1.002 20 G CA 0.645 44.805 45.100 -1.567 0.000 0.702 20 G HN 0.313 nan 8.290 nan 0.000 0.515 21 K N -1.047 118.920 120.400 -0.721 0.000 2.443 21 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 21 K C 0.613 176.948 176.600 -0.442 0.000 1.278 21 K CA 0.763 56.818 56.287 -0.387 0.000 0.925 21 K CB 0.676 33.037 32.500 -0.232 0.000 1.225 21 K HN 0.263 nan 8.250 nan 0.000 0.514 22 T N 1.464 115.613 114.554 -0.674 0.000 2.841 22 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 22 T C -1.275 172.990 174.700 -0.724 0.000 1.000 22 T CA -0.427 61.390 62.100 -0.471 0.000 0.977 22 T CB 0.797 69.517 68.868 -0.246 0.000 0.979 22 T HN -0.171 nan 8.240 nan 0.000 0.446 23 F N 1.788 121.688 119.950 -0.083 0.000 2.547 23 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 23 F C 0.568 176.294 175.800 -0.123 0.000 1.121 23 F CA -1.172 56.778 58.000 -0.083 0.000 0.911 23 F CB 1.729 40.684 39.000 -0.076 0.000 1.179 23 F HN 0.156 nan 8.300 nan 0.000 0.443 24 R N 2.576 123.087 120.500 0.018 0.000 2.428 24 R HA 0.723 5.063 4.340 -0.000 0.000 0.294 24 R C -0.502 175.571 176.300 -0.380 0.000 1.000 24 R CA -0.958 54.992 56.100 -0.251 0.000 0.960 24 R CB 1.857 31.987 30.300 -0.283 0.000 1.076 24 R HN 0.774 nan 8.270 nan 0.000 0.475 25 R N 1.673 121.772 120.500 -0.668 0.000 2.725 25 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 25 R C -1.262 174.634 176.300 -0.674 0.000 0.987 25 R CA -0.890 54.939 56.100 -0.452 0.000 0.901 25 R CB 1.777 31.980 30.300 -0.162 0.000 1.207 25 R HN 0.461 nan 8.270 nan 0.000 0.463 26 W N 1.074 122.426 121.300 0.087 0.000 2.929 26 W HA 0.576 5.236 4.660 0.000 0.000 0.345 26 W C -0.399 176.186 176.519 0.111 0.000 1.151 26 W CA -1.055 56.336 57.345 0.077 0.000 1.111 26 W CB 2.422 31.923 29.460 0.067 0.000 1.449 26 W HN 0.475 nan 8.180 nan 0.000 0.572 27 R N 1.352 122.032 120.500 0.300 0.000 2.574 27 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 27 R C -1.433 174.962 176.300 0.159 0.000 1.004 27 R CA -0.415 55.795 56.100 0.182 0.000 0.895 27 R CB 1.753 32.055 30.300 0.003 0.000 1.191 27 R HN 0.499 nan 8.270 nan 0.000 0.444 28 L N 1.490 122.843 121.223 0.217 0.000 2.327 28 L HA 0.522 4.862 4.340 -0.000 0.000 0.258 28 L C -0.060 176.930 176.870 0.200 0.000 1.024 28 L CA -1.146 53.773 54.840 0.132 0.000 0.825 28 L CB 2.264 44.369 42.059 0.078 0.000 1.386 28 L HN 0.725 nan 8.230 nan 0.000 0.417 29 S N -1.345 114.443 115.700 0.146 0.000 2.562 29 S HA 0.113 4.583 4.470 -0.000 0.000 0.281 29 S C 0.747 175.395 174.600 0.079 0.000 1.333 29 S CA -0.317 57.964 58.200 0.134 0.000 1.052 29 S CB 1.204 64.436 63.200 0.052 0.000 0.884 29 S HN 0.656 nan 8.310 nan 0.000 0.506 30 T N 2.262 116.829 114.554 0.021 0.000 2.668 30 T HA 0.263 4.613 4.350 -0.000 0.000 0.262 30 T C 1.106 175.813 174.700 0.011 0.000 1.045 30 T CA 1.113 63.225 62.100 0.021 0.000 1.152 30 T CB -1.339 67.513 68.868 -0.028 0.000 0.864 30 T HN 1.767 nan 8.240 nan 0.000 0.419 31 G N 1.988 110.769 108.800 -0.032 0.000 3.379 31 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.653 31 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.653 31 G C -0.115 174.729 174.900 -0.092 0.000 0.872 31 G CA -0.418 44.662 45.100 -0.033 0.000 0.754 31 G HN 0.897 nan 8.290 nan 0.000 0.467 32 V N 2.253 122.021 119.914 -0.244 0.000 2.963 32 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 32 V C 1.615 177.405 176.094 -0.506 0.000 1.077 32 V CA 0.821 62.778 62.300 -0.571 0.000 1.124 32 V CB 0.062 31.237 31.823 -1.080 0.000 0.987 32 V HN 1.924 nan 8.190 nan 0.000 0.487 33 F N -1.443 118.532 119.950 0.042 0.000 2.748 33 F HA -0.201 4.327 4.527 0.002 0.000 0.370 33 F C 0.999 176.830 175.800 0.052 0.000 0.620 33 F CA 1.163 59.188 58.000 0.043 0.000 1.233 33 F CB -2.177 36.845 39.000 0.037 0.000 1.708 33 F HN 0.690 nan 8.300 nan 0.000 0.298 34 Q N 1.440 121.334 119.800 0.157 0.000 2.361 34 Q HA 0.361 4.701 4.340 -0.000 0.000 0.276 34 Q C 0.893 176.970 176.000 0.127 0.000 1.022 34 Q CA 1.050 56.935 55.803 0.136 0.000 0.898 34 Q CB 1.119 29.924 28.738 0.112 0.000 1.246 34 Q HN 0.453 nan 8.270 nan 0.000 0.410 35 T N -2.123 112.502 114.554 0.118 0.000 2.949 35 T HA 0.170 4.520 4.350 -0.000 0.000 0.287 35 T C 1.116 175.910 174.700 0.156 0.000 1.034 35 T CA -0.768 61.410 62.100 0.130 0.000 1.018 35 T CB 1.184 70.121 68.868 0.115 0.000 1.135 35 T HN 0.673 nan 8.240 nan 0.000 0.532 36 E N 0.814 121.147 120.200 0.222 0.000 2.110 36 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 36 E C 0.778 177.648 176.600 0.449 0.000 0.988 36 E CA 1.403 58.027 56.400 0.374 0.000 0.804 36 E CB -0.497 29.459 29.700 0.427 0.000 0.745 36 E HN 0.684 nan 8.360 nan 0.000 0.458 37 D N 1.408 122.007 120.400 0.331 0.000 2.117 37 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 37 D C 1.913 178.291 176.300 0.130 0.000 0.982 37 D CA 1.152 55.327 54.000 0.291 0.000 0.828 37 D CB -0.247 40.666 40.800 0.188 0.000 0.967 37 D HN 0.402 nan 8.370 nan 0.000 0.464 38 E N 0.088 120.314 120.200 0.043 0.000 2.058 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 38 E C 2.102 178.569 176.600 -0.222 0.000 0.997 38 E CA 0.487 56.810 56.400 -0.129 0.000 0.801 38 E CB -0.041 29.624 29.700 -0.059 0.000 0.746 38 E HN 0.026 nan 8.360 nan 0.000 0.450 39 L N 0.161 121.342 121.223 -0.070 0.000 2.017 39 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 39 L C 2.095 178.829 176.870 -0.226 0.000 1.073 39 L CA 1.733 56.459 54.840 -0.189 0.000 0.745 39 L CB -0.723 41.134 42.059 -0.337 0.000 0.894 39 L HN 0.239 nan 8.230 nan 0.000 0.432 40 F N -0.710 119.146 119.950 -0.157 0.000 2.126 40 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 40 F C 2.795 178.468 175.800 -0.211 0.000 1.096 40 F CA 1.823 59.715 58.000 -0.179 0.000 1.255 40 F CB -0.624 37.901 39.000 -0.790 0.000 0.997 40 F HN 0.188 nan 8.300 nan 0.000 0.479 41 S N -0.933 114.683 115.700 -0.141 0.000 2.382 41 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 41 S C 1.917 176.375 174.600 -0.237 0.000 1.027 41 S CA 1.819 59.893 58.200 -0.210 0.000 0.991 41 S CB -0.674 62.420 63.200 -0.177 0.000 0.823 41 S HN 0.692 nan 8.310 nan 0.000 0.469 42 H N 0.050 118.998 119.070 -0.202 0.000 2.363 42 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 42 H C 2.026 177.162 175.328 -0.320 0.000 1.074 42 H CA 1.466 57.383 56.048 -0.219 0.000 1.354 42 H CB -0.015 29.623 29.762 -0.205 0.000 1.397 42 H HN 0.286 nan 8.280 nan 0.000 0.516 43 L N -0.356 120.677 121.223 -0.317 0.000 2.217 43 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 43 L C 2.372 178.950 176.870 -0.487 0.000 1.107 43 L CA 0.760 55.319 54.840 -0.468 0.000 0.783 43 L CB -0.305 41.458 42.059 -0.493 0.000 0.919 43 L HN 0.379 nan 8.230 nan 0.000 0.442 44 H N 1.366 120.067 119.070 -0.617 0.000 2.265 44 H HA -0.149 4.407 4.556 0.000 0.000 0.295 44 H C -0.662 174.447 175.328 -0.364 0.000 1.084 44 H CA 2.369 58.055 56.048 -0.603 0.000 1.261 44 H CB -0.846 28.511 29.762 -0.675 0.000 1.360 44 H HN 0.110 nan 8.280 nan 0.000 0.487 45 P HA -0.057 nan 4.420 nan 0.000 0.237 45 P C 1.051 178.207 177.300 -0.240 0.000 1.178 45 P CA 0.969 63.950 63.100 -0.198 0.000 0.766 45 P CB 0.181 31.845 31.700 -0.060 0.000 0.876 46 L N -1.104 119.892 121.223 -0.378 0.000 2.130 46 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 46 L C 2.637 179.082 176.870 -0.707 0.000 1.075 46 L CA 0.776 55.288 54.840 -0.547 0.000 0.768 46 L CB -0.848 40.676 42.059 -0.893 0.000 0.933 46 L HN -0.168 nan 8.230 nan 0.000 0.451 47 L N -0.409 120.343 121.223 -0.786 0.000 2.217 47 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 47 L C 1.767 178.455 176.870 -0.304 0.000 1.107 47 L CA 0.689 55.168 54.840 -0.601 0.000 0.783 47 L CB -1.237 40.543 42.059 -0.465 0.000 0.919 47 L HN 0.511 nan 8.230 nan 0.000 0.442 48 G N 1.131 109.718 108.800 -0.355 0.000 2.651 48 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.315 48 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.315 48 G C 0.607 175.380 174.900 -0.212 0.000 1.258 48 G CA 0.635 45.561 45.100 -0.290 0.000 1.002 48 G HN 0.276 nan 8.290 nan 0.000 0.551 49 D N 1.053 121.388 120.400 -0.110 0.000 2.178 49 D HA 0.115 4.755 4.640 -0.000 0.000 0.202 49 D C 2.762 179.047 176.300 -0.025 0.000 0.974 49 D CA 1.701 55.668 54.000 -0.055 0.000 0.841 49 D CB -0.703 40.081 40.800 -0.027 0.000 0.953 49 D HN 0.748 nan 8.370 nan 0.000 0.478 50 A N 0.593 123.402 122.820 -0.019 0.000 2.125 50 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 50 A C 2.076 179.686 177.584 0.043 0.000 1.156 50 A CA 1.091 53.138 52.037 0.017 0.000 0.671 50 A CB -0.484 18.544 19.000 0.047 0.000 0.794 50 A HN 0.164 nan 8.150 nan 0.000 0.459 51 M N -0.179 119.436 119.600 0.026 0.000 2.149 51 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 51 M C 1.861 178.301 176.300 0.233 0.000 1.064 51 M CA 1.727 57.109 55.300 0.136 0.000 1.102 51 M CB -0.244 32.376 32.600 0.033 0.000 1.369 51 M HN 0.364 nan 8.290 nan 0.000 0.408 52 R N -0.969 119.605 120.500 0.123 0.000 2.299 52 R HA 0.000 4.340 4.340 -0.000 0.000 0.197 52 R C 1.403 177.766 176.300 0.104 0.000 0.971 52 R CA 0.520 56.688 56.100 0.114 0.000 1.030 52 R CB 0.012 30.351 30.300 0.064 0.000 0.932 52 R HN 0.319 nan 8.270 nan 0.000 0.477 53 E N 0.527 120.776 120.200 0.082 0.000 2.385 53 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 53 E C -0.057 176.549 176.600 0.011 0.000 1.013 53 E CA 0.169 56.587 56.400 0.031 0.000 0.866 53 E CB 0.276 29.978 29.700 0.003 0.000 0.832 53 E HN 0.169 nan 8.360 nan 0.000 0.500 54 I N 1.712 122.323 120.570 0.067 0.000 2.662 54 I HA -0.095 4.075 4.170 -0.000 0.000 0.285 54 I C 1.300 177.392 176.117 -0.042 0.000 1.161 54 I CA 0.415 61.697 61.300 -0.030 0.000 1.415 54 I CB 0.595 38.524 38.000 -0.119 0.000 1.385 54 I HN -0.094 nan 8.210 nan 0.000 0.552 55 K N 4.552 124.858 120.400 -0.158 0.000 2.391 55 K HA 0.312 4.632 4.320 -0.000 0.000 0.197 55 K C 0.470 177.011 176.600 -0.098 0.000 1.087 55 K CA 0.077 56.287 56.287 -0.129 0.000 1.012 55 K CB 1.331 33.703 32.500 -0.214 0.000 0.925 55 K HN 0.764 nan 8.250 nan 0.000 0.547 56 G N 0.817 109.537 108.800 -0.133 0.000 2.733 56 G HA2 0.634 4.594 3.960 -0.000 0.000 0.297 56 G HA3 0.634 4.594 3.960 -0.000 0.000 0.297 56 G C -1.397 173.587 174.900 0.140 0.000 1.422 56 G CA -0.574 44.563 45.100 0.062 0.000 0.942 56 G HN -0.024 nan 8.290 nan 0.000 0.510 57 I N 1.174 121.918 120.570 0.289 0.000 2.447 57 I HA 0.564 4.734 4.170 -0.000 0.000 0.287 57 I C 0.491 176.758 176.117 0.250 0.000 1.023 57 I CA -0.701 60.730 61.300 0.217 0.000 1.083 57 I CB 2.429 40.434 38.000 0.008 0.000 1.245 57 I HN 0.612 nan 8.210 nan 0.000 0.434 58 G N 5.214 114.170 108.800 0.260 0.000 2.416 58 G HA2 0.724 4.684 3.960 -0.000 0.000 0.329 58 G HA3 0.724 4.684 3.960 -0.000 0.000 0.329 58 G C -1.197 173.621 174.900 -0.136 0.000 1.173 58 G CA -0.485 44.590 45.100 -0.041 0.000 0.929 58 G HN 0.329 nan 8.290 nan 0.000 0.475 59 V N 0.605 120.330 119.914 -0.316 0.000 2.623 59 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 59 V C 0.053 176.014 176.094 -0.222 0.000 1.054 59 V CA -0.942 61.145 62.300 -0.356 0.000 0.882 59 V CB 1.455 32.816 31.823 -0.770 0.000 1.002 59 V HN 1.166 nan 8.190 nan 0.000 0.424 60 A N 2.955 125.687 122.820 -0.145 0.000 2.303 60 A HA 0.897 5.217 4.320 -0.000 0.000 0.320 60 A C -0.184 177.374 177.584 -0.044 0.000 1.192 60 A CA -0.469 51.511 52.037 -0.095 0.000 0.821 60 A CB 1.545 20.472 19.000 -0.121 0.000 1.188 60 A HN 0.933 nan 8.150 nan 0.000 0.492 61 S N 1.290 117.007 115.700 0.028 0.000 2.575 61 S HA 0.473 4.943 4.470 -0.000 0.000 0.278 61 S C -0.018 174.587 174.600 0.008 0.000 1.139 61 S CA 0.035 58.265 58.200 0.050 0.000 0.954 61 S CB 1.470 64.787 63.200 0.196 0.000 1.054 61 S HN 1.704 nan 8.310 nan 0.000 0.483 62 V N 2.330 122.232 119.914 -0.019 0.000 3.214 62 V HA 0.526 4.646 4.120 -0.000 0.000 0.330 62 V C -0.470 175.605 176.094 -0.032 0.000 1.403 62 V CA -0.209 62.069 62.300 -0.036 0.000 1.143 62 V CB 0.440 32.234 31.823 -0.047 0.000 1.098 62 V HN 0.533 nan 8.190 nan 0.000 0.463 63 V N 1.040 120.945 119.914 -0.016 0.000 2.320 63 V HA 0.378 4.498 4.120 -0.000 0.000 0.268 63 V C -1.623 174.464 176.094 -0.012 0.000 1.021 63 V CA -1.054 61.233 62.300 -0.021 0.000 0.813 63 V CB 1.095 32.904 31.823 -0.023 0.000 1.054 63 V HN 0.200 nan 8.190 nan 0.000 0.444 64 P HA -0.122 nan 4.420 nan 0.000 0.217 64 P C 1.704 178.979 177.300 -0.041 0.000 1.148 64 P CA 1.468 64.537 63.100 -0.052 0.000 0.828 64 P CB 0.119 31.778 31.700 -0.069 0.000 0.783 65 T N -0.736 113.800 114.554 -0.030 0.000 2.803 65 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 65 T C 1.696 176.401 174.700 0.008 0.000 1.052 65 T CA 1.071 63.160 62.100 -0.019 0.000 1.136 65 T CB -0.550 68.297 68.868 -0.035 0.000 0.864 65 T HN 0.196 nan 8.240 nan 0.000 0.467 66 Q N 0.821 120.635 119.800 0.024 0.000 2.378 66 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 66 Q C 1.899 177.983 176.000 0.140 0.000 0.954 66 Q CA 0.512 56.358 55.803 0.071 0.000 0.901 66 Q CB -0.304 28.475 28.738 0.068 0.000 0.981 66 Q HN 0.497 nan 8.270 nan 0.000 0.483 67 N N 0.223 118.995 118.700 0.120 0.000 2.223 67 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 67 N C 1.799 177.434 175.510 0.209 0.000 1.016 67 N CA 1.847 55.009 53.050 0.187 0.000 0.863 67 N CB -0.415 37.975 38.487 -0.162 0.000 0.983 67 N HN 0.407 nan 8.380 nan 0.000 0.429 68 T N -2.322 112.299 114.554 0.112 0.000 2.951 68 T HA 0.036 4.386 4.350 -0.000 0.000 0.268 68 T C 2.025 176.837 174.700 0.186 0.000 1.073 68 T CA 0.553 62.728 62.100 0.126 0.000 1.134 68 T CB -0.547 68.362 68.868 0.068 0.000 0.884 68 T HN -0.097 nan 8.240 nan 0.000 0.479 69 V N 1.826 121.855 119.914 0.192 0.000 2.358 69 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 69 V C 2.687 178.966 176.094 0.308 0.000 1.047 69 V CA 1.099 63.529 62.300 0.217 0.000 1.035 69 V CB -0.570 31.355 31.823 0.170 0.000 0.658 69 V HN 0.433 nan 8.190 nan 0.000 0.452 70 I N -0.332 120.441 120.570 0.339 0.000 2.315 70 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 70 I C 2.599 178.990 176.117 0.456 0.000 1.117 70 I CA 1.300 62.843 61.300 0.405 0.000 1.404 70 I CB -1.205 36.999 38.000 0.339 0.000 1.071 70 I HN 0.373 nan 8.210 nan 0.000 0.419 71 E N 1.031 121.508 120.200 0.461 0.000 2.031 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 71 E C 2.331 179.108 176.600 0.295 0.000 0.994 71 E CA 1.056 57.696 56.400 0.399 0.000 0.800 71 E CB -0.167 29.748 29.700 0.358 0.000 0.752 71 E HN 0.471 nan 8.360 nan 0.000 0.447 72 R N -0.289 120.372 120.500 0.268 0.000 2.115 72 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 72 R C 2.336 178.786 176.300 0.250 0.000 1.111 72 R CA 0.918 57.139 56.100 0.203 0.000 0.976 72 R CB -0.425 29.974 30.300 0.166 0.000 0.870 72 R HN 0.162 nan 8.270 nan 0.000 0.445 73 F N 1.489 121.581 119.950 0.237 0.000 2.146 73 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 73 F C 2.170 178.223 175.800 0.421 0.000 1.096 73 F CA 1.464 59.681 58.000 0.362 0.000 1.275 73 F CB -0.181 39.033 39.000 0.357 0.000 1.008 73 F HN -0.172 nan 8.300 nan 0.000 0.480 74 S N 0.380 116.235 115.700 0.258 0.000 2.368 74 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 74 S C 1.889 176.563 174.600 0.124 0.000 1.029 74 S CA 1.217 59.524 58.200 0.178 0.000 0.988 74 S CB -0.335 62.978 63.200 0.189 0.000 0.838 74 S HN 0.493 nan 8.310 nan 0.000 0.462 75 Q N 1.192 121.037 119.800 0.074 0.000 2.049 75 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 75 Q C 2.215 178.048 176.000 -0.277 0.000 0.971 75 Q CA 1.031 56.826 55.803 -0.013 0.000 0.833 75 Q CB -0.377 28.390 28.738 0.048 0.000 0.896 75 Q HN 0.493 nan 8.270 nan 0.000 0.434 76 K N -0.004 120.216 120.400 -0.300 0.000 2.057 76 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 76 K C 1.579 177.652 176.600 -0.879 0.000 1.050 76 K CA 1.134 57.073 56.287 -0.581 0.000 0.935 76 K CB 0.021 32.172 32.500 -0.581 0.000 0.715 76 K HN 0.139 nan 8.250 nan 0.000 0.439 77 Y N -1.792 118.151 120.300 -0.594 0.000 2.497 77 Y HA 0.098 4.648 4.550 -0.000 0.000 0.265 77 Y C 0.795 176.062 175.900 -1.054 0.000 1.111 77 Y CA 0.130 57.692 58.100 -0.897 0.000 1.288 77 Y CB 0.643 38.451 38.460 -1.087 0.000 1.082 77 Y HN 0.005 nan 8.280 nan 0.000 0.536 78 F N -3.140 116.640 119.950 -0.283 0.000 2.880 78 F HA 0.221 4.748 4.527 -0.000 0.000 0.346 78 F C 0.012 175.778 175.800 -0.056 0.000 1.054 78 F CA -0.552 57.369 58.000 -0.132 0.000 1.151 78 F CB -0.139 38.801 39.000 -0.101 0.000 1.066 78 F HN -0.124 nan 8.300 nan 0.000 0.566 79 H N 0.910 120.040 119.070 0.100 0.000 2.604 79 H HA -0.147 4.409 4.556 -0.000 0.000 0.321 79 H C -0.485 174.905 175.328 0.103 0.000 1.132 79 H CA 0.444 56.532 56.048 0.068 0.000 1.129 79 H CB -1.630 28.145 29.762 0.023 0.000 1.526 79 H HN 0.209 nan 8.280 nan 0.000 0.415 80 I N 0.022 120.702 120.570 0.183 0.000 2.569 80 I HA 0.252 4.422 4.170 -0.000 0.000 0.296 80 I C 0.190 176.392 176.117 0.141 0.000 1.028 80 I CA -0.694 60.697 61.300 0.152 0.000 1.082 80 I CB 2.068 40.135 38.000 0.112 0.000 1.264 80 I HN 0.217 nan 8.210 nan 0.000 0.429 81 S N 6.761 122.545 115.700 0.140 0.000 2.438 81 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 81 S C -2.357 172.322 174.600 0.133 0.000 1.141 81 S CA -1.362 56.930 58.200 0.152 0.000 1.080 81 S CB 0.645 63.934 63.200 0.149 0.000 0.978 81 S HN 0.242 nan 8.310 nan 0.000 0.479 82 P HA 0.324 nan 4.420 nan 0.000 0.272 82 P C -0.844 176.385 177.300 -0.118 0.000 1.230 82 P CA -0.299 62.757 63.100 -0.073 0.000 0.788 82 P CB 0.406 31.927 31.700 -0.298 0.000 0.949 83 I N 1.105 121.544 120.570 -0.219 0.000 2.377 83 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 83 I C -0.458 175.499 176.117 -0.266 0.000 0.987 83 I CA -0.512 60.708 61.300 -0.133 0.000 1.185 83 I CB 0.955 38.853 38.000 -0.171 0.000 1.341 83 I HN 0.254 nan 8.210 nan 0.000 0.455 84 W N 5.340 126.665 121.300 0.042 0.000 2.429 84 W HA 0.506 5.166 4.660 -0.000 0.000 0.314 84 W C -0.455 175.994 176.519 -0.117 0.000 1.062 84 W CA -0.707 56.624 57.345 -0.024 0.000 1.211 84 W CB 1.162 30.605 29.460 -0.027 0.000 1.305 84 W HN 0.062 nan 8.180 nan 0.000 0.476 85 V N 6.144 125.962 119.914 -0.160 0.000 2.508 85 V HA 0.255 4.375 4.120 -0.000 0.000 0.281 85 V C 0.411 176.182 176.094 -0.539 0.000 1.041 85 V CA -0.290 61.552 62.300 -0.762 0.000 1.016 85 V CB 0.032 31.486 31.823 -0.615 0.000 0.984 85 V HN 0.562 nan 8.190 nan 0.000 0.478 86 K N 3.777 123.738 120.400 -0.731 0.000 2.571 86 K HA 0.751 5.071 4.320 -0.000 0.000 0.289 86 K C -0.956 175.368 176.600 -0.461 0.000 1.028 86 K CA -0.878 55.146 56.287 -0.438 0.000 0.895 86 K CB 1.973 34.339 32.500 -0.223 0.000 1.534 86 K HN 0.537 nan 8.250 nan 0.000 0.421 87 A N 1.320 123.801 122.820 -0.566 0.000 2.404 87 A HA 0.357 4.677 4.320 -0.000 0.000 0.273 87 A C -0.577 176.781 177.584 -0.378 0.000 1.144 87 A CA -0.028 51.450 52.037 -0.931 0.000 0.806 87 A CB -0.069 18.004 19.000 -1.546 0.000 1.080 87 A HN 0.544 nan 8.150 nan 0.000 0.509 88 K N 2.373 122.819 120.400 0.077 0.000 2.371 88 K HA 0.246 4.566 4.320 -0.000 0.000 0.251 88 K C -0.729 176.132 176.600 0.434 0.000 0.934 88 K CA -0.573 55.875 56.287 0.269 0.000 0.798 88 K CB 1.699 34.404 32.500 0.341 0.000 1.204 88 K HN 0.882 nan 8.250 nan 0.000 0.427 89 N N 0.735 119.601 118.700 0.276 0.000 2.470 89 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 89 N C 0.527 176.124 175.510 0.144 0.000 1.136 89 N CA 0.541 53.727 53.050 0.227 0.000 0.961 89 N CB 1.038 39.618 38.487 0.154 0.000 1.067 89 N HN 0.906 nan 8.380 nan 0.000 0.468 90 G N 1.291 110.157 108.800 0.110 0.000 2.284 90 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 90 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 90 G C -0.142 174.787 174.900 0.048 0.000 0.998 90 G CA -0.415 44.719 45.100 0.056 0.000 0.651 90 G HN 0.644 nan 8.290 nan 0.000 0.489 91 C N 1.982 121.347 119.300 0.108 0.000 2.801 91 C HA 0.677 5.137 4.460 -0.000 0.000 0.296 91 C C 0.609 175.640 174.990 0.068 0.000 1.054 91 C CA 0.208 59.293 59.018 0.113 0.000 1.442 91 C CB -0.855 27.001 27.740 0.193 0.000 1.860 91 C HN 1.698 nan 8.230 nan 0.000 0.459 92 V N 3.929 123.758 119.914 -0.141 0.000 3.553 92 V HA -0.131 3.989 4.120 -0.000 0.000 0.508 92 V C 0.081 175.800 176.094 -0.625 0.000 0.682 92 V CA 0.612 62.631 62.300 -0.469 0.000 2.060 92 V CB -0.376 30.919 31.823 -0.881 0.000 2.485 92 V HN 0.967 nan 8.190 nan 0.000 0.510 93 K N 3.917 124.048 120.400 -0.449 0.000 2.297 93 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 93 K C -0.613 175.773 176.600 -0.355 0.000 1.053 93 K CA -0.434 55.684 56.287 -0.283 0.000 0.940 93 K CB 0.526 32.962 32.500 -0.106 0.000 1.019 93 K HN 0.585 nan 8.250 nan 0.000 0.475 94 W N 4.609 125.973 121.300 0.107 0.000 2.060 94 W HA 0.211 4.871 4.660 0.000 0.000 0.347 94 W C 0.426 177.026 176.519 0.136 0.000 0.831 94 W CA -0.632 56.805 57.345 0.153 0.000 1.590 94 W CB 0.175 29.693 29.460 0.098 0.000 1.737 94 W HN 0.553 nan 8.180 nan 0.000 0.329 95 N N 3.025 121.876 118.700 0.251 0.000 3.243 95 N HA 0.136 4.876 4.740 -0.000 0.000 0.310 95 N C -0.542 175.050 175.510 0.138 0.000 1.313 95 N CA -0.049 53.088 53.050 0.146 0.000 1.204 95 N CB 0.021 38.545 38.487 0.062 0.000 1.483 95 N HN 0.187 nan 8.380 nan 0.000 0.553 96 V N -2.164 117.871 119.914 0.203 0.000 3.102 96 V HA 0.353 4.473 4.120 -0.000 0.000 0.312 96 V C 1.060 177.226 176.094 0.120 0.000 1.135 96 V CA -1.023 61.370 62.300 0.156 0.000 1.022 96 V CB 1.824 33.789 31.823 0.237 0.000 1.056 96 V HN 0.021 nan 8.190 nan 0.000 0.436 97 K N 0.499 120.948 120.400 0.081 0.000 2.063 97 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 97 K C 0.530 177.160 176.600 0.050 0.000 1.048 97 K CA 2.123 58.443 56.287 0.056 0.000 0.928 97 K CB -0.059 32.464 32.500 0.038 0.000 0.713 97 K HN 0.745 nan 8.250 nan 0.000 0.442 98 N N -0.758 117.971 118.700 0.048 0.000 2.685 98 N HA 0.163 4.903 4.740 -0.000 0.000 0.252 98 N C -2.568 172.941 175.510 -0.002 0.000 1.261 98 N CA -1.761 51.301 53.050 0.019 0.000 0.768 98 N CB 1.388 39.875 38.487 0.000 0.000 1.304 98 N HN -0.261 nan 8.380 nan 0.000 0.536 99 P HA -0.165 nan 4.420 nan 0.000 0.217 99 P C 1.307 178.465 177.300 -0.237 0.000 1.148 99 P CA 1.318 64.343 63.100 -0.126 0.000 0.828 99 P CB 0.274 31.891 31.700 -0.139 0.000 0.783 100 S N -0.047 115.557 115.700 -0.160 0.000 2.442 100 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 100 S C 1.837 176.349 174.600 -0.147 0.000 1.007 100 S CA 1.183 59.285 58.200 -0.164 0.000 0.965 100 S CB -0.998 62.136 63.200 -0.109 0.000 0.773 100 S HN 0.437 nan 8.310 nan 0.000 0.504 101 E N 0.862 120.994 120.200 -0.113 0.000 2.447 101 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 101 E C -0.152 176.390 176.600 -0.097 0.000 1.028 101 E CA -0.120 56.227 56.400 -0.088 0.000 0.876 101 E CB 0.015 29.685 29.700 -0.050 0.000 0.885 101 E HN 0.348 nan 8.360 nan 0.000 0.500 102 V N 2.384 122.217 119.914 -0.135 0.000 2.599 102 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 102 V C 1.124 177.107 176.094 -0.185 0.000 1.034 102 V CA 0.460 62.670 62.300 -0.150 0.000 1.115 102 V CB 0.819 32.490 31.823 -0.254 0.000 0.934 102 V HN 0.327 nan 8.190 nan 0.000 0.485 103 G N 3.450 112.172 108.800 -0.129 0.000 2.380 103 G HA2 0.318 4.278 3.960 -0.000 0.000 0.242 103 G HA3 0.318 4.278 3.960 -0.000 0.000 0.242 103 G C 1.037 175.839 174.900 -0.164 0.000 1.298 103 G CA 0.111 45.138 45.100 -0.122 0.000 0.878 103 G HN 1.156 nan 8.290 nan 0.000 0.542 104 A N 2.071 124.797 122.820 -0.157 0.000 2.019 104 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 104 A C 2.095 179.585 177.584 -0.155 0.000 1.164 104 A CA 2.003 53.928 52.037 -0.186 0.000 0.644 104 A CB -0.230 18.685 19.000 -0.142 0.000 0.805 104 A HN 0.723 nan 8.150 nan 0.000 0.449 105 D N 0.131 120.464 120.400 -0.112 0.000 2.117 105 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 105 D C 1.871 178.127 176.300 -0.075 0.000 0.982 105 D CA 1.360 55.308 54.000 -0.088 0.000 0.828 105 D CB -0.631 40.126 40.800 -0.071 0.000 0.967 105 D HN 0.531 nan 8.370 nan 0.000 0.464 106 R N 0.609 121.059 120.500 -0.084 0.000 2.075 106 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 106 R C 2.644 178.899 176.300 -0.075 0.000 1.126 106 R CA 0.902 56.962 56.100 -0.067 0.000 0.963 106 R CB -0.564 29.696 30.300 -0.065 0.000 0.858 106 R HN 0.084 nan 8.270 nan 0.000 0.435 107 V N 1.592 121.419 119.914 -0.145 0.000 2.282 107 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 107 V C 2.541 178.662 176.094 0.044 0.000 1.057 107 V CA 2.157 64.406 62.300 -0.085 0.000 1.032 107 V CB -0.882 30.736 31.823 -0.341 0.000 0.645 107 V HN 0.444 nan 8.190 nan 0.000 0.447 108 A N 0.372 123.170 122.820 -0.038 0.000 1.858 108 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 108 A C 2.070 179.701 177.584 0.078 0.000 1.190 108 A CA 2.133 54.178 52.037 0.014 0.000 0.617 108 A CB -0.818 18.160 19.000 -0.036 0.000 0.827 108 A HN 0.594 nan 8.150 nan 0.000 0.443 109 N N 0.189 118.919 118.700 0.050 0.000 2.060 109 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 109 N C 1.676 177.274 175.510 0.147 0.000 1.028 109 N CA 1.794 54.893 53.050 0.081 0.000 0.861 109 N CB -0.746 37.762 38.487 0.035 0.000 1.029 109 N HN 0.280 nan 8.380 nan 0.000 0.428 110 V N 0.557 120.549 119.914 0.131 0.000 2.358 110 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 110 V C 2.440 178.637 176.094 0.171 0.000 1.047 110 V CA 0.945 63.333 62.300 0.147 0.000 1.035 110 V CB -0.435 31.438 31.823 0.083 0.000 0.658 110 V HN 0.058 nan 8.190 nan 0.000 0.452 111 V N 0.494 120.514 119.914 0.178 0.000 2.255 111 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 111 V C 2.754 178.921 176.094 0.121 0.000 1.051 111 V CA 2.250 64.651 62.300 0.168 0.000 1.018 111 V CB -1.167 30.810 31.823 0.258 0.000 0.641 111 V HN 0.562 nan 8.190 nan 0.000 0.445 112 A N -0.805 122.116 122.820 0.169 0.000 1.940 112 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 112 A C 2.117 179.777 177.584 0.126 0.000 1.176 112 A CA 2.183 54.309 52.037 0.148 0.000 0.631 112 A CB -0.723 18.414 19.000 0.228 0.000 0.814 112 A HN 0.568 nan 8.150 nan 0.000 0.446 113 F N 0.427 120.441 119.950 0.107 0.000 2.113 113 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 113 F C 2.212 178.069 175.800 0.095 0.000 1.103 113 F CA 1.913 60.021 58.000 0.180 0.000 1.248 113 F CB -0.211 38.866 39.000 0.129 0.000 0.999 113 F HN 0.020 nan 8.300 nan 0.000 0.475 114 V N 0.408 120.396 119.914 0.124 0.000 2.407 114 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 114 V C 2.339 178.340 176.094 -0.155 0.000 1.055 114 V CA 2.225 64.519 62.300 -0.010 0.000 1.049 114 V CB -0.657 31.188 31.823 0.037 0.000 0.662 114 V HN 0.220 nan 8.190 nan 0.000 0.455 115 K N 0.025 120.308 120.400 -0.196 0.000 2.103 115 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 115 K C 1.966 178.354 176.600 -0.354 0.000 1.052 115 K CA 1.353 57.456 56.287 -0.307 0.000 0.945 115 K CB 0.000 32.172 32.500 -0.547 0.000 0.722 115 K HN 0.572 nan 8.250 nan 0.000 0.443 116 E N -2.154 117.796 120.200 -0.416 0.000 2.372 116 E HA 0.022 4.372 4.350 -0.000 0.000 0.201 116 E C 1.061 177.226 176.600 -0.724 0.000 0.938 116 E CA 0.471 56.524 56.400 -0.578 0.000 0.944 116 E CB 0.345 29.613 29.700 -0.720 0.000 0.937 116 E HN 0.326 nan 8.360 nan 0.000 0.495 117 Y N -0.041 119.976 120.300 -0.472 0.000 2.638 117 Y HA 0.340 4.890 4.550 -0.000 0.000 0.275 117 Y C 1.073 176.624 175.900 -0.582 0.000 1.122 117 Y CA 0.156 57.907 58.100 -0.581 0.000 1.266 117 Y CB 1.823 39.796 38.460 -0.811 0.000 1.317 117 Y HN 0.042 nan 8.280 nan 0.000 0.501 118 G N -0.069 108.399 108.800 -0.553 0.000 2.359 118 G HA2 0.080 4.040 3.960 -0.000 0.000 0.293 118 G HA3 0.080 4.040 3.960 -0.000 0.000 0.293 118 G C -0.716 174.141 174.900 -0.070 0.000 1.300 118 G CA -0.836 44.123 45.100 -0.235 0.000 0.888 118 G HN -0.082 nan 8.290 nan 0.000 0.541 119 K N -0.105 120.341 120.400 0.077 0.000 2.374 119 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 119 K C -0.003 176.722 176.600 0.208 0.000 1.023 119 K CA 0.089 56.455 56.287 0.132 0.000 1.103 119 K CB 0.247 32.778 32.500 0.052 0.000 0.848 119 K HN 0.318 nan 8.250 nan 0.000 0.528 120 N N 0.839 119.720 118.700 0.300 0.000 2.410 120 N HA 0.354 5.094 4.740 -0.000 0.000 0.287 120 N C -0.667 174.995 175.510 0.254 0.000 1.044 120 N CA -0.210 52.963 53.050 0.204 0.000 0.881 120 N CB 2.295 40.855 38.487 0.121 0.000 1.405 120 N HN 0.129 nan 8.380 nan 0.000 0.490 121 G N 0.790 109.538 108.800 -0.088 0.000 2.547 121 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 121 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 121 G C -1.570 173.062 174.900 -0.447 0.000 1.471 121 G CA -0.628 44.231 45.100 -0.400 0.000 0.798 121 G HN 0.361 nan 8.290 nan 0.000 0.504 122 I N 0.827 121.185 120.570 -0.354 0.000 2.389 122 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 122 I C -0.465 175.491 176.117 -0.269 0.000 0.999 122 I CA -0.644 60.497 61.300 -0.265 0.000 1.129 122 I CB 1.825 39.737 38.000 -0.145 0.000 1.288 122 I HN 0.210 nan 8.210 nan 0.000 0.444 123 I N 7.169 127.593 120.570 -0.244 0.000 2.336 123 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 123 I C -0.327 175.734 176.117 -0.092 0.000 0.991 123 I CA -0.301 60.900 61.300 -0.166 0.000 1.227 123 I CB 1.233 39.149 38.000 -0.139 0.000 1.366 123 I HN 0.388 nan 8.210 nan 0.000 0.466 124 I N 5.478 126.003 120.570 -0.074 0.000 2.382 124 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 124 I C -0.699 175.384 176.117 -0.056 0.000 1.007 124 I CA -0.339 60.928 61.300 -0.056 0.000 1.142 124 I CB 1.244 39.219 38.000 -0.040 0.000 1.289 124 I HN 0.480 nan 8.210 nan 0.000 0.453 125 D N 8.151 128.519 120.400 -0.053 0.000 2.381 125 D HA 0.401 5.041 4.640 -0.000 0.000 0.235 125 D C -0.720 175.548 176.300 -0.053 0.000 1.068 125 D CA -0.360 53.608 54.000 -0.053 0.000 0.832 125 D CB 1.284 42.056 40.800 -0.047 0.000 1.101 125 D HN 0.376 nan 8.370 nan 0.000 0.515 126 M N 3.500 123.078 119.600 -0.037 0.000 2.208 126 M HA 0.424 4.904 4.480 -0.000 0.000 0.352 126 M C 0.550 176.852 176.300 0.003 0.000 1.137 126 M CA -0.484 54.794 55.300 -0.035 0.000 1.091 126 M CB 1.623 34.237 32.600 0.024 0.000 1.309 126 M HN 0.404 nan 8.290 nan 0.000 0.408 127 G N 0.660 109.450 108.800 -0.016 0.000 3.286 127 G HA2 0.269 4.229 3.960 -0.000 0.000 0.166 127 G HA3 0.269 4.229 3.960 -0.000 0.000 0.166 127 G C 0.579 175.488 174.900 0.016 0.000 1.155 127 G CA -0.115 44.993 45.100 0.014 0.000 0.871 127 G HN 0.392 nan 8.290 nan 0.000 0.637 128 T N 1.228 115.787 114.554 0.010 0.000 2.607 128 T HA 0.101 4.451 4.350 -0.000 0.000 0.267 128 T C 1.251 175.952 174.700 0.001 0.000 1.049 128 T CA 1.685 63.792 62.100 0.012 0.000 1.162 128 T CB -0.438 68.421 68.868 -0.016 0.000 0.863 128 T HN 0.760 nan 8.240 nan 0.000 0.424 129 A N 0.756 123.562 122.820 -0.023 0.000 2.294 129 A HA 0.606 4.926 4.320 -0.000 0.000 0.330 129 A C -0.029 177.513 177.584 -0.069 0.000 1.133 129 A CA -0.557 51.455 52.037 -0.043 0.000 0.836 129 A CB 0.875 19.855 19.000 -0.034 0.000 1.190 129 A HN 0.216 nan 8.150 nan 0.000 0.492 130 T N 1.970 116.462 114.554 -0.103 0.000 2.749 130 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 130 T C 0.199 174.851 174.700 -0.079 0.000 0.970 130 T CA -0.015 62.012 62.100 -0.122 0.000 0.980 130 T CB 0.616 69.354 68.868 -0.218 0.000 0.924 130 T HN 0.892 nan 8.240 nan 0.000 0.456 131 T N 0.295 114.814 114.554 -0.058 0.000 2.888 131 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 131 T C -0.412 174.269 174.700 -0.032 0.000 1.017 131 T CA -0.762 61.318 62.100 -0.033 0.000 1.022 131 T CB 1.203 70.063 68.868 -0.014 0.000 1.013 131 T HN 0.246 nan 8.240 nan 0.000 0.465 132 V N 2.758 122.659 119.914 -0.021 0.000 2.448 132 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 132 V C -0.848 175.241 176.094 -0.009 0.000 1.025 132 V CA -0.793 61.489 62.300 -0.030 0.000 0.859 132 V CB 1.603 33.403 31.823 -0.039 0.000 0.988 132 V HN 0.958 nan 8.190 nan 0.000 0.431 133 D N 3.753 124.146 120.400 -0.011 0.000 2.505 133 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 133 D C -0.940 175.310 176.300 -0.084 0.000 1.082 133 D CA -0.382 53.651 54.000 0.056 0.000 0.839 133 D CB 2.943 43.874 40.800 0.219 0.000 1.317 133 D HN 0.371 nan 8.370 nan 0.000 0.497 134 L N 2.868 123.972 121.223 -0.198 0.000 2.272 134 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 134 L C -1.220 175.478 176.870 -0.286 0.000 1.032 134 L CA -0.531 54.127 54.840 -0.303 0.000 0.810 134 L CB 1.443 43.257 42.059 -0.409 0.000 1.205 134 L HN 0.100 nan 8.230 nan 0.000 0.422 135 V N 5.904 125.670 119.914 -0.246 0.000 2.409 135 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 135 V C -0.521 175.485 176.094 -0.147 0.000 1.020 135 V CA -0.661 61.547 62.300 -0.153 0.000 0.848 135 V CB 1.670 33.442 31.823 -0.085 0.000 0.990 135 V HN 0.492 nan 8.190 nan 0.000 0.430 136 V N 4.742 124.582 119.914 -0.122 0.000 2.447 136 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 136 V C 0.291 176.380 176.094 -0.008 0.000 1.021 136 V CA -0.748 61.510 62.300 -0.069 0.000 0.850 136 V CB 1.404 33.165 31.823 -0.104 0.000 1.005 136 V HN 0.963 nan 8.190 nan 0.000 0.426 137 N N 4.052 122.766 118.700 0.024 0.000 2.738 137 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 137 N C 1.222 176.734 175.510 0.003 0.000 1.047 137 N CA 1.543 54.608 53.050 0.024 0.000 0.707 137 N CB -0.821 37.682 38.487 0.028 0.000 0.937 137 N HN 1.551 nan 8.380 nan 0.000 0.545 138 G N -1.566 107.236 108.800 0.004 0.000 2.184 138 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 138 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 138 G C 0.025 174.872 174.900 -0.088 0.000 0.975 138 G CA 0.765 45.847 45.100 -0.030 0.000 0.642 138 G HN 0.904 nan 8.290 nan 0.000 0.536 139 S N -0.402 115.255 115.700 -0.071 0.000 2.437 139 S HA 0.589 5.059 4.470 -0.000 0.000 0.305 139 S C -0.252 174.298 174.600 -0.083 0.000 1.109 139 S CA -0.677 57.466 58.200 -0.094 0.000 1.099 139 S CB 0.724 63.895 63.200 -0.049 0.000 1.004 139 S HN 0.818 nan 8.310 nan 0.000 0.475 140 Y N 4.482 124.637 120.300 -0.242 0.000 2.480 140 Y HA 0.303 4.853 4.550 -0.000 0.000 0.341 140 Y C 1.077 176.949 175.900 -0.045 0.000 1.031 140 Y CA -0.069 57.939 58.100 -0.153 0.000 1.295 140 Y CB 0.653 39.024 38.460 -0.148 0.000 1.162 140 Y HN 0.725 nan 8.280 nan 0.000 0.523 141 E N 4.178 124.039 120.200 -0.565 0.000 2.452 141 E HA 0.255 4.605 4.350 -0.000 0.000 0.197 141 E C 1.116 177.395 176.600 -0.534 0.000 1.022 141 E CA 0.742 56.889 56.400 -0.422 0.000 0.890 141 E CB 0.308 29.799 29.700 -0.348 0.000 0.918 141 E HN 0.995 nan 8.360 nan 0.000 0.496 142 G N -0.411 107.736 108.800 -1.089 0.000 2.337 142 G HA2 0.188 4.148 3.960 -0.000 0.000 0.197 142 G HA3 0.188 4.148 3.960 -0.000 0.000 0.197 142 G C 0.175 174.829 174.900 -0.410 0.000 1.238 142 G CA -0.139 44.563 45.100 -0.664 0.000 1.119 142 G HN 0.561 nan 8.290 nan 0.000 0.514 143 G N -1.607 107.102 108.800 -0.152 0.000 2.552 143 G HA2 0.806 4.766 3.960 -0.000 0.000 0.137 143 G HA3 0.806 4.766 3.960 -0.000 0.000 0.137 143 G C -0.564 174.317 174.900 -0.032 0.000 1.135 143 G CA 1.402 46.452 45.100 -0.083 0.000 1.047 143 G HN 2.589 nan 8.290 nan 0.000 0.501 144 A N -0.874 121.937 122.820 -0.014 0.000 2.539 144 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 144 A C -1.476 176.103 177.584 -0.008 0.000 1.073 144 A CA -0.493 51.537 52.037 -0.011 0.000 0.700 144 A CB 1.400 20.389 19.000 -0.018 0.000 1.296 144 A HN 0.962 nan 8.150 nan 0.000 0.405 145 I N 1.744 122.307 120.570 -0.011 0.000 2.466 145 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 145 I C -0.760 175.341 176.117 -0.026 0.000 1.026 145 I CA -0.503 60.786 61.300 -0.018 0.000 1.078 145 I CB 1.743 39.737 38.000 -0.010 0.000 1.249 145 I HN 0.694 nan 8.210 nan 0.000 0.429 146 L N 4.489 125.686 121.223 -0.044 0.000 2.333 146 L HA 0.811 5.151 4.340 -0.000 0.000 0.263 146 L C -2.810 174.022 176.870 -0.063 0.000 1.014 146 L CA -2.467 52.342 54.840 -0.051 0.000 0.820 146 L CB 1.111 43.134 42.059 -0.061 0.000 1.352 146 L HN 0.174 nan 8.230 nan 0.000 0.421 147 P HA 0.104 nan 4.420 nan 0.000 0.266 147 P C 0.140 177.380 177.300 -0.100 0.000 1.195 147 P CA 0.160 63.234 63.100 -0.043 0.000 0.768 147 P CB 0.579 32.271 31.700 -0.014 0.000 0.838 148 G N 1.392 110.145 108.800 -0.078 0.000 2.667 148 G HA2 0.051 4.011 3.960 -0.000 0.000 0.250 148 G HA3 0.051 4.011 3.960 -0.000 0.000 0.250 148 G C 0.502 175.357 174.900 -0.076 0.000 1.212 148 G CA -0.470 44.548 45.100 -0.136 0.000 0.874 148 G HN 0.369 nan 8.290 nan 0.000 0.561 149 F N -0.432 119.568 119.950 0.082 0.000 2.069 149 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 149 F C 2.217 178.078 175.800 0.103 0.000 1.113 149 F CA 1.751 59.799 58.000 0.079 0.000 1.214 149 F CB -0.357 38.690 39.000 0.079 0.000 0.978 149 F HN 0.454 nan 8.300 nan 0.000 0.474 150 F N 0.381 120.472 119.950 0.234 0.000 2.146 150 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 150 F C 2.535 178.422 175.800 0.145 0.000 1.096 150 F CA 1.448 59.543 58.000 0.159 0.000 1.275 150 F CB -0.397 38.668 39.000 0.109 0.000 1.008 150 F HN -0.087 nan 8.300 nan 0.000 0.480 151 M N -0.257 119.483 119.600 0.232 0.000 2.144 151 M HA -0.314 4.166 4.480 -0.000 0.000 0.260 151 M C 2.068 178.404 176.300 0.061 0.000 1.067 151 M CA 1.975 57.360 55.300 0.141 0.000 1.095 151 M CB -0.184 32.482 32.600 0.111 0.000 1.365 151 M HN 0.305 nan 8.290 nan 0.000 0.406 152 M N -0.585 119.042 119.600 0.045 0.000 2.099 152 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 152 M C 2.154 178.453 176.300 -0.001 0.000 1.067 152 M CA 1.812 57.132 55.300 0.033 0.000 1.124 152 M CB -0.534 32.103 32.600 0.062 0.000 1.353 152 M HN 0.454 nan 8.290 nan 0.000 0.410 153 V N -2.626 117.259 119.914 -0.049 0.000 2.515 153 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 153 V C 2.286 178.309 176.094 -0.119 0.000 1.058 153 V CA 1.913 64.160 62.300 -0.089 0.000 1.064 153 V CB -1.333 30.425 31.823 -0.108 0.000 0.675 153 V HN 0.513 nan 8.190 nan 0.000 0.461 154 H N 1.855 120.706 119.070 -0.365 0.000 2.326 154 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 154 H C 2.565 177.881 175.328 -0.019 0.000 1.081 154 H CA 2.290 58.202 56.048 -0.227 0.000 1.334 154 H CB -0.009 29.529 29.762 -0.373 0.000 1.385 154 H HN 0.687 nan 8.280 nan 0.000 0.504 155 S N 0.335 116.012 115.700 -0.039 0.000 2.399 155 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 155 S C 2.402 176.958 174.600 -0.074 0.000 1.022 155 S CA 0.971 59.133 58.200 -0.063 0.000 0.983 155 S CB -0.684 62.519 63.200 0.005 0.000 0.803 155 S HN 0.380 nan 8.310 nan 0.000 0.480 156 L N -0.405 120.799 121.223 -0.031 0.000 2.072 156 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 156 L C 2.509 179.390 176.870 0.019 0.000 1.079 156 L CA 1.474 56.312 54.840 -0.004 0.000 0.752 156 L CB -0.581 41.490 42.059 0.021 0.000 0.906 156 L HN 0.329 nan 8.230 nan 0.000 0.436 157 F N 0.919 120.781 119.950 -0.147 0.000 2.075 157 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 157 F C 2.645 178.345 175.800 -0.167 0.000 1.113 157 F CA 1.571 59.482 58.000 -0.148 0.000 1.218 157 F CB -0.254 38.649 39.000 -0.162 0.000 0.984 157 F HN -0.103 nan 8.300 nan 0.000 0.472 158 R N 0.145 120.337 120.500 -0.513 0.000 2.119 158 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 158 R C 2.286 178.394 176.300 -0.319 0.000 1.088 158 R CA 1.019 56.772 56.100 -0.579 0.000 0.984 158 R CB -1.540 28.446 30.300 -0.524 0.000 0.884 158 R HN 0.436 nan 8.270 nan 0.000 0.447 159 G N 0.902 109.579 108.800 -0.205 0.000 2.985 159 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 159 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 159 G C 0.268 175.112 174.900 -0.094 0.000 1.165 159 G CA 0.475 45.501 45.100 -0.123 0.000 0.776 159 G HN 0.372 nan 8.290 nan 0.000 0.541 160 T N -4.784 109.706 114.554 -0.106 0.000 2.883 160 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 160 T C 1.039 175.695 174.700 -0.073 0.000 1.117 160 T CA 0.169 62.230 62.100 -0.065 0.000 1.006 160 T CB 1.818 70.670 68.868 -0.027 0.000 1.191 160 T HN 0.101 nan 8.240 nan 0.000 0.508 161 A N 0.808 123.603 122.820 -0.043 0.000 1.930 161 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 161 A C 2.063 179.646 177.584 -0.002 0.000 1.176 161 A CA 0.800 52.817 52.037 -0.033 0.000 0.632 161 A CB -0.488 18.499 19.000 -0.022 0.000 0.819 161 A HN 0.835 nan 8.150 nan 0.000 0.445 162 K N -0.910 119.497 120.400 0.012 0.000 2.348 162 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 162 K C -0.283 176.353 176.600 0.059 0.000 1.052 162 K CA -0.172 56.135 56.287 0.032 0.000 1.004 162 K CB 0.138 32.650 32.500 0.020 0.000 0.873 162 K HN 0.351 nan 8.250 nan 0.000 0.523 163 L N 3.948 125.215 121.223 0.073 0.000 2.349 163 L HA 0.205 4.545 4.340 -0.000 0.000 0.275 163 L C -2.028 174.961 176.870 0.199 0.000 1.115 163 L CA -1.955 52.946 54.840 0.101 0.000 0.820 163 L CB 0.186 42.293 42.059 0.080 0.000 1.135 163 L HN -0.048 nan 8.230 nan 0.000 0.445 164 P HA 0.145 nan 4.420 nan 0.000 0.279 164 P C -0.915 176.316 177.300 -0.114 0.000 1.276 164 P CA -0.754 62.363 63.100 0.027 0.000 0.801 164 P CB 1.147 32.828 31.700 -0.033 0.000 1.127 165 L N 1.110 122.011 121.223 -0.536 0.000 2.278 165 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 165 L C -0.583 176.157 176.870 -0.217 0.000 1.072 165 L CA -0.266 54.275 54.840 -0.497 0.000 0.819 165 L CB 0.048 41.605 42.059 -0.837 0.000 1.176 165 L HN 0.013 nan 8.230 nan 0.000 0.435 166 V N 5.042 124.888 119.914 -0.112 0.000 2.539 166 V HA 0.304 4.424 4.120 -0.000 0.000 0.292 166 V C 0.358 176.443 176.094 -0.015 0.000 1.045 166 V CA -0.792 61.480 62.300 -0.047 0.000 0.945 166 V CB 1.570 33.386 31.823 -0.013 0.000 0.993 166 V HN 0.758 nan 8.190 nan 0.000 0.464 167 E N 2.417 122.622 120.200 0.009 0.000 2.373 167 E HA 0.221 4.571 4.350 -0.000 0.000 0.267 167 E C -0.877 175.740 176.600 0.029 0.000 1.032 167 E CA -0.500 55.924 56.400 0.040 0.000 0.889 167 E CB 1.363 31.080 29.700 0.028 0.000 0.984 167 E HN 0.491 nan 8.360 nan 0.000 0.425 168 V N 5.763 125.705 119.914 0.048 0.000 2.397 168 V HA 0.140 4.260 4.120 -0.000 0.000 0.262 168 V C 0.214 176.255 176.094 -0.088 0.000 1.047 168 V CA 0.503 62.793 62.300 -0.017 0.000 1.003 168 V CB -0.001 31.834 31.823 0.020 0.000 1.037 168 V HN 0.560 nan 8.190 nan 0.000 0.480 169 K N 6.261 126.594 120.400 -0.112 0.000 2.561 169 K HA 0.448 4.768 4.320 -0.000 0.000 0.254 169 K C -3.004 173.509 176.600 -0.145 0.000 0.942 169 K CA -1.815 54.403 56.287 -0.116 0.000 0.818 169 K CB 2.901 35.372 32.500 -0.049 0.000 1.306 169 K HN 0.255 nan 8.250 nan 0.000 0.435 170 P HA -0.004 nan 4.420 nan 0.000 0.267 170 P C -1.223 175.933 177.300 -0.241 0.000 1.200 170 P CA -0.124 62.847 63.100 -0.216 0.000 0.772 170 P CB 0.731 32.307 31.700 -0.208 0.000 0.855 171 A N 2.423 125.016 122.820 -0.378 0.000 2.331 171 A HA 0.354 4.674 4.320 -0.000 0.000 0.283 171 A C 0.294 177.417 177.584 -0.768 0.000 1.142 171 A CA -0.311 51.214 52.037 -0.852 0.000 0.812 171 A CB 0.009 18.345 19.000 -1.108 0.000 1.074 171 A HN 0.614 nan 8.150 nan 0.000 0.497 172 D N 0.751 120.676 120.400 -0.792 0.000 2.892 172 D HA 0.391 5.031 4.640 -0.000 0.000 0.291 172 D C -0.676 175.532 176.300 -0.153 0.000 1.341 172 D CA -0.164 53.642 54.000 -0.324 0.000 0.844 172 D CB -0.684 40.058 40.800 -0.095 0.000 1.093 172 D HN 0.274 nan 8.370 nan 0.000 0.480 173 F N -3.395 116.561 119.950 0.009 0.000 2.668 173 F HA 0.477 5.004 4.527 -0.000 0.000 0.309 173 F C 0.580 176.398 175.800 0.030 0.000 1.117 173 F CA -1.446 56.563 58.000 0.016 0.000 0.951 173 F CB 0.675 39.681 39.000 0.011 0.000 1.323 173 F HN -0.289 nan 8.300 nan 0.000 0.451 174 V N 0.479 120.549 119.914 0.260 0.000 2.407 174 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 174 V C 0.497 176.720 176.094 0.216 0.000 1.041 174 V CA 1.292 63.695 62.300 0.173 0.000 1.040 174 V CB -0.099 31.793 31.823 0.115 0.000 0.671 174 V HN 0.702 nan 8.190 nan 0.000 0.455 175 V N -2.447 117.627 119.914 0.268 0.000 2.841 175 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 175 V C 0.061 176.260 176.094 0.175 0.000 1.090 175 V CA -0.543 61.885 62.300 0.212 0.000 0.930 175 V CB 1.032 32.911 31.823 0.093 0.000 1.014 175 V HN 0.183 nan 8.190 nan 0.000 0.425 176 G N 2.244 111.126 108.800 0.136 0.000 2.398 176 G HA2 0.386 4.346 3.960 -0.000 0.000 0.246 176 G HA3 0.386 4.346 3.960 -0.000 0.000 0.246 176 G C 0.426 175.212 174.900 -0.190 0.000 1.289 176 G CA -0.413 44.604 45.100 -0.139 0.000 0.869 176 G HN 0.774 nan 8.290 nan 0.000 0.543 177 K N 0.622 120.827 120.400 -0.325 0.000 2.367 177 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 177 K C 0.187 176.703 176.600 -0.139 0.000 1.027 177 K CA 0.342 56.510 56.287 -0.199 0.000 1.075 177 K CB 0.635 33.005 32.500 -0.217 0.000 0.845 177 K HN 0.832 nan 8.250 nan 0.000 0.529 178 D N -2.736 117.580 120.400 -0.140 0.000 2.664 178 D HA 0.137 4.777 4.640 -0.000 0.000 0.292 178 D C 0.715 176.986 176.300 -0.048 0.000 1.214 178 D CA -0.557 53.396 54.000 -0.079 0.000 0.932 178 D CB 0.317 41.073 40.800 -0.073 0.000 1.420 178 D HN -0.289 nan 8.370 nan 0.000 0.471 179 T N -0.133 114.408 114.554 -0.022 0.000 2.708 179 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 179 T C 1.207 175.915 174.700 0.013 0.000 1.037 179 T CA 2.035 64.135 62.100 0.001 0.000 1.146 179 T CB -0.313 68.559 68.868 0.006 0.000 0.865 179 T HN 0.490 nan 8.240 nan 0.000 0.435 180 E N 1.210 121.414 120.200 0.006 0.000 2.085 180 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 180 E C 2.271 178.908 176.600 0.061 0.000 0.994 180 E CA 1.134 57.547 56.400 0.022 0.000 0.801 180 E CB -0.215 29.491 29.700 0.010 0.000 0.743 180 E HN 0.581 nan 8.360 nan 0.000 0.453 181 E N 0.166 120.392 120.200 0.043 0.000 2.110 181 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 181 E C 1.809 178.540 176.600 0.219 0.000 0.988 181 E CA 0.980 57.456 56.400 0.128 0.000 0.804 181 E CB -0.127 29.409 29.700 -0.274 0.000 0.745 181 E HN 0.206 nan 8.360 nan 0.000 0.458 182 N N 0.663 119.424 118.700 0.102 0.000 2.069 182 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 182 N C 1.764 177.343 175.510 0.116 0.000 1.031 182 N CA 1.096 54.212 53.050 0.110 0.000 0.852 182 N CB -0.083 38.438 38.487 0.057 0.000 1.018 182 N HN 0.126 nan 8.380 nan 0.000 0.423 183 I N 0.236 120.860 120.570 0.090 0.000 2.252 183 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 183 I C 2.167 178.334 176.117 0.083 0.000 1.102 183 I CA 0.842 62.187 61.300 0.075 0.000 1.385 183 I CB -0.138 37.892 38.000 0.050 0.000 1.064 183 I HN 0.094 nan 8.210 nan 0.000 0.414 184 R N 0.341 120.900 120.500 0.099 0.000 2.083 184 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 184 R C 2.301 178.626 176.300 0.043 0.000 1.137 184 R CA 1.460 57.602 56.100 0.069 0.000 0.951 184 R CB -0.577 29.783 30.300 0.100 0.000 0.851 184 R HN 0.212 nan 8.270 nan 0.000 0.434 185 L N 0.356 121.638 121.223 0.099 0.000 2.017 185 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 185 L C 2.109 179.032 176.870 0.088 0.000 1.073 185 L CA 2.246 57.124 54.840 0.064 0.000 0.745 185 L CB -1.000 41.164 42.059 0.175 0.000 0.894 185 L HN 0.207 nan 8.230 nan 0.000 0.432 186 G N -1.387 107.476 108.800 0.106 0.000 2.404 186 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 186 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 186 G C 1.449 176.413 174.900 0.107 0.000 1.174 186 G CA 1.034 46.197 45.100 0.105 0.000 0.780 186 G HN 0.331 nan 8.290 nan 0.000 0.537 187 V N -0.066 119.911 119.914 0.105 0.000 2.379 187 V HA -0.041 4.079 4.120 -0.000 0.000 0.243 187 V C 2.872 179.098 176.094 0.221 0.000 1.035 187 V CA 1.141 63.528 62.300 0.145 0.000 1.035 187 V CB 0.271 32.176 31.823 0.137 0.000 0.673 187 V HN 0.228 nan 8.190 nan 0.000 0.457 188 V N 0.553 120.541 119.914 0.123 0.000 2.283 188 V HA -0.150 3.970 4.120 -0.000 0.000 0.239 188 V C 2.067 178.185 176.094 0.041 0.000 1.035 188 V CA 2.085 64.414 62.300 0.049 0.000 1.018 188 V CB -0.872 30.827 31.823 -0.207 0.000 0.658 188 V HN 0.545 nan 8.190 nan 0.000 0.459 189 N N 0.788 119.447 118.700 -0.069 0.000 2.166 189 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 189 N C 1.898 177.315 175.510 -0.156 0.000 1.019 189 N CA 1.384 54.310 53.050 -0.207 0.000 0.856 189 N CB -0.299 38.065 38.487 -0.206 0.000 0.993 189 N HN 0.545 nan 8.380 nan 0.000 0.426 190 G N 0.958 109.809 108.800 0.086 0.000 2.446 190 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 190 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 190 G C 1.724 176.719 174.900 0.157 0.000 1.168 190 G CA 0.727 45.950 45.100 0.205 0.000 0.771 190 G HN 0.214 nan 8.290 nan 0.000 0.551 191 S N -0.095 115.686 115.700 0.135 0.000 2.383 191 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 191 S C 2.526 177.171 174.600 0.075 0.000 1.026 191 S CA 1.048 59.306 58.200 0.097 0.000 0.981 191 S CB -0.225 63.023 63.200 0.080 0.000 0.818 191 S HN 0.188 nan 8.310 nan 0.000 0.472 192 V N 0.800 120.751 119.914 0.062 0.000 2.287 192 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 192 V C 1.860 177.947 176.094 -0.011 0.000 1.053 192 V CA 1.797 64.084 62.300 -0.023 0.000 1.027 192 V CB -0.909 30.821 31.823 -0.154 0.000 0.646 192 V HN 0.561 nan 8.190 nan 0.000 0.447 193 Y N 0.239 120.566 120.300 0.045 0.000 2.181 193 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 193 Y C 2.588 178.501 175.900 0.022 0.000 1.146 193 Y CA 1.011 59.128 58.100 0.028 0.000 1.164 193 Y CB -0.565 37.909 38.460 0.024 0.000 0.982 193 Y HN 0.232 nan 8.280 nan 0.000 0.515 194 A N 0.611 123.539 122.820 0.180 0.000 1.873 194 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 194 A C 2.199 179.820 177.584 0.062 0.000 1.193 194 A CA 1.931 54.024 52.037 0.094 0.000 0.629 194 A CB -1.196 17.839 19.000 0.058 0.000 0.826 194 A HN 0.478 nan 8.150 nan 0.000 0.447 195 L N -0.913 120.338 121.223 0.047 0.000 2.012 195 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 195 L C 2.660 179.555 176.870 0.042 0.000 1.073 195 L CA 1.860 56.715 54.840 0.026 0.000 0.748 195 L CB -0.682 41.383 42.059 0.012 0.000 0.891 195 L HN 0.485 nan 8.230 nan 0.000 0.431 196 E N -0.107 120.135 120.200 0.069 0.000 2.110 196 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 196 E C 2.207 178.849 176.600 0.070 0.000 0.988 196 E CA 1.041 57.487 56.400 0.078 0.000 0.804 196 E CB -0.285 29.485 29.700 0.116 0.000 0.745 196 E HN 0.584 nan 8.360 nan 0.000 0.458 197 G N 1.070 109.915 108.800 0.076 0.000 2.394 197 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 197 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 197 G C 1.592 176.513 174.900 0.036 0.000 1.165 197 G CA 0.346 45.477 45.100 0.053 0.000 0.784 197 G HN 0.098 nan 8.290 nan 0.000 0.535 198 I N 0.530 121.119 120.570 0.031 0.000 2.179 198 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 198 I C 2.652 178.779 176.117 0.016 0.000 1.088 198 I CA 0.850 62.160 61.300 0.018 0.000 1.357 198 I CB -0.175 37.829 38.000 0.007 0.000 1.051 198 I HN 0.129 nan 8.210 nan 0.000 0.409 199 I N 0.626 121.205 120.570 0.016 0.000 2.208 199 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 199 I C 2.623 178.755 176.117 0.026 0.000 1.097 199 I CA 1.657 62.964 61.300 0.013 0.000 1.363 199 I CB -0.844 37.165 38.000 0.015 0.000 1.051 199 I HN 0.285 nan 8.210 nan 0.000 0.413 200 G N 0.411 109.231 108.800 0.033 0.000 2.408 200 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 200 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 200 G C 1.747 176.669 174.900 0.036 0.000 1.150 200 G CA 0.577 45.697 45.100 0.034 0.000 0.776 200 G HN 0.178 nan 8.290 nan 0.000 0.542 201 R N 0.518 121.039 120.500 0.035 0.000 2.092 201 R HA 0.155 4.495 4.340 -0.000 0.000 0.231 201 R C 2.477 178.816 176.300 0.066 0.000 1.119 201 R CA 0.855 56.978 56.100 0.038 0.000 0.970 201 R CB -0.709 29.609 30.300 0.030 0.000 0.864 201 R HN 0.433 nan 8.270 nan 0.000 0.440 202 I N 0.558 121.174 120.570 0.076 0.000 2.127 202 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 202 I C 2.046 178.272 176.117 0.182 0.000 1.075 202 I CA 1.718 63.100 61.300 0.138 0.000 1.334 202 I CB -0.219 37.803 38.000 0.036 0.000 1.040 202 I HN 0.177 nan 8.210 nan 0.000 0.405 203 K N 0.365 120.824 120.400 0.098 0.000 2.147 203 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 203 K C 1.956 178.598 176.600 0.069 0.000 1.049 203 K CA 1.248 57.587 56.287 0.086 0.000 0.936 203 K CB -0.130 32.401 32.500 0.052 0.000 0.722 203 K HN 0.378 nan 8.250 nan 0.000 0.446 204 E N 0.234 120.464 120.200 0.050 0.000 2.085 204 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 204 E C 1.923 178.517 176.600 -0.011 0.000 0.994 204 E CA 1.341 57.752 56.400 0.018 0.000 0.801 204 E CB 0.112 29.818 29.700 0.010 0.000 0.743 204 E HN 0.072 nan 8.360 nan 0.000 0.453 205 V N -0.485 119.417 119.914 -0.020 0.000 2.426 205 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 205 V C 1.324 177.266 176.094 -0.254 0.000 1.036 205 V CA 1.382 63.577 62.300 -0.176 0.000 1.044 205 V CB -0.276 31.383 31.823 -0.273 0.000 0.688 205 V HN 0.251 nan 8.190 nan 0.000 0.462 206 Y N 0.466 120.757 120.300 -0.016 0.000 2.458 206 Y HA 0.537 5.087 4.550 0.000 0.000 0.256 206 Y C 1.399 177.295 175.900 -0.008 0.000 1.159 206 Y CA 0.411 58.502 58.100 -0.015 0.000 1.261 206 Y CB 0.200 38.646 38.460 -0.024 0.000 1.119 206 Y HN 0.354 nan 8.280 nan 0.000 0.524 207 G N 0.730 109.596 108.800 0.109 0.000 2.795 207 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.664 207 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.664 207 G C -1.030 173.915 174.900 0.075 0.000 1.381 207 G CA -0.614 44.529 45.100 0.072 0.000 0.853 207 G HN 0.160 nan 8.290 nan 0.000 0.545 208 D N -0.396 120.035 120.400 0.052 0.000 2.493 208 D HA 0.437 5.077 4.640 -0.000 0.000 0.240 208 D C 0.537 176.866 176.300 0.048 0.000 1.142 208 D CA 0.594 54.621 54.000 0.045 0.000 0.872 208 D CB 0.269 41.090 40.800 0.035 0.000 1.173 208 D HN 0.577 nan 8.370 nan 0.000 0.467 209 L N 4.905 126.152 121.223 0.039 0.000 2.409 209 L HA 0.466 4.806 4.340 -0.000 0.000 0.262 209 L C -2.153 174.739 176.870 0.036 0.000 0.992 209 L CA -1.996 52.865 54.840 0.036 0.000 0.817 209 L CB 2.454 44.513 42.059 0.000 0.000 1.350 209 L HN 0.323 nan 8.230 nan 0.000 0.411 210 P HA 0.109 nan 4.420 nan 0.000 0.271 210 P C -0.894 176.427 177.300 0.035 0.000 1.216 210 P CA -0.175 62.970 63.100 0.075 0.000 0.776 210 P CB 1.190 32.977 31.700 0.145 0.000 0.881 211 V N 3.889 123.827 119.914 0.040 0.000 2.398 211 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 211 V C 0.369 176.494 176.094 0.052 0.000 1.026 211 V CA -0.735 61.578 62.300 0.022 0.000 0.868 211 V CB 1.949 33.805 31.823 0.054 0.000 0.982 211 V HN 0.384 nan 8.190 nan 0.000 0.443 212 V N 7.311 127.215 119.914 -0.017 0.000 2.435 212 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 212 V C -0.508 175.556 176.094 -0.050 0.000 1.030 212 V CA -0.408 61.876 62.300 -0.027 0.000 0.881 212 V CB 1.617 33.398 31.823 -0.070 0.000 0.983 212 V HN 0.736 nan 8.190 nan 0.000 0.445 213 L N 6.347 127.532 121.223 -0.063 0.000 2.307 213 L HA 0.699 5.039 4.340 -0.000 0.000 0.284 213 L C 0.108 176.842 176.870 -0.228 0.000 1.023 213 L CA -0.085 54.696 54.840 -0.100 0.000 0.810 213 L CB 1.805 43.813 42.059 -0.086 0.000 1.231 213 L HN 0.780 nan 8.230 nan 0.000 0.423 214 T N 1.111 115.553 114.554 -0.188 0.000 2.681 214 T HA 0.808 5.158 4.350 -0.000 0.000 0.296 214 T C -0.726 173.894 174.700 -0.134 0.000 1.157 214 T CA 0.216 62.165 62.100 -0.251 0.000 1.025 214 T CB 1.868 70.619 68.868 -0.195 0.000 1.441 214 T HN 1.042 nan 8.240 nan 0.000 0.504 215 G N -0.577 108.148 108.800 -0.124 0.000 2.712 215 G HA2 0.228 4.188 3.960 -0.000 0.000 0.686 215 G HA3 0.228 4.188 3.960 -0.000 0.000 0.686 215 G C 0.815 175.706 174.900 -0.015 0.000 1.181 215 G CA 0.015 45.083 45.100 -0.054 0.000 0.762 215 G HN 1.349 nan 8.290 nan 0.000 0.641 216 G N -0.506 108.298 108.800 0.006 0.000 2.442 216 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 216 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 216 G C 1.371 176.319 174.900 0.079 0.000 1.141 216 G CA 1.612 46.728 45.100 0.027 0.000 0.763 216 G HN 0.846 nan 8.290 nan 0.000 0.554 217 Q N 0.611 120.485 119.800 0.124 0.000 2.403 217 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 217 Q C 2.553 178.707 176.000 0.256 0.000 0.932 217 Q CA 0.729 56.663 55.803 0.219 0.000 0.945 217 Q CB 0.256 29.212 28.738 0.362 0.000 1.045 217 Q HN 0.648 nan 8.270 nan 0.000 0.511 218 S N 0.511 116.329 115.700 0.196 0.000 2.436 218 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 218 S C 1.853 176.582 174.600 0.215 0.000 1.014 218 S CA 0.515 58.849 58.200 0.223 0.000 0.950 218 S CB -0.003 63.314 63.200 0.195 0.000 0.784 218 S HN 0.196 nan 8.310 nan 0.000 0.504 219 K N 1.627 122.151 120.400 0.206 0.000 2.097 219 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 219 K C 2.100 178.678 176.600 -0.037 0.000 1.049 219 K CA 1.558 57.894 56.287 0.083 0.000 0.933 219 K CB -0.433 32.135 32.500 0.112 0.000 0.717 219 K HN 0.722 nan 8.250 nan 0.000 0.442 220 I N -2.422 118.128 120.570 -0.032 0.000 3.001 220 I HA -0.069 4.101 4.170 -0.000 0.000 0.268 220 I C 1.223 177.255 176.117 -0.142 0.000 1.267 220 I CA 0.758 61.995 61.300 -0.105 0.000 1.472 220 I CB 0.178 38.089 38.000 -0.148 0.000 1.089 220 I HN -0.132 nan 8.210 nan 0.000 0.468 221 V N 0.555 120.414 119.914 -0.093 0.000 3.432 221 V HA 0.089 4.209 4.120 -0.000 0.000 0.298 221 V C 2.101 178.167 176.094 -0.046 0.000 1.464 221 V CA 0.075 62.329 62.300 -0.077 0.000 1.046 221 V CB 0.167 31.985 31.823 -0.009 0.000 0.887 221 V HN 0.274 nan 8.190 nan 0.000 0.441 222 K N 0.688 121.038 120.400 -0.083 0.000 2.059 222 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 222 K C 1.246 177.842 176.600 -0.006 0.000 1.050 222 K CA 2.028 58.234 56.287 -0.135 0.000 0.927 222 K CB -0.009 32.293 32.500 -0.330 0.000 0.714 222 K HN 0.447 nan 8.250 nan 0.000 0.447 223 D N -0.367 120.010 120.400 -0.037 0.000 2.349 223 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 223 D C 1.393 177.684 176.300 -0.015 0.000 1.029 223 D CA 0.658 54.648 54.000 -0.017 0.000 0.879 223 D CB 0.225 40.994 40.800 -0.051 0.000 0.906 223 D HN 0.345 nan 8.370 nan 0.000 0.528 224 M N -0.376 119.213 119.600 -0.019 0.000 2.491 224 M HA 0.204 4.684 4.480 -0.000 0.000 0.259 224 M C 0.486 176.782 176.300 -0.007 0.000 1.163 224 M CA 0.367 55.642 55.300 -0.041 0.000 1.109 224 M CB 1.307 33.852 32.600 -0.092 0.000 1.353 224 M HN -0.210 nan 8.290 nan 0.000 0.500 225 I N 1.159 121.759 120.570 0.051 0.000 2.362 225 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 225 I C 0.027 176.256 176.117 0.186 0.000 0.994 225 I CA -0.813 60.541 61.300 0.089 0.000 1.158 225 I CB 1.470 39.517 38.000 0.078 0.000 1.315 225 I HN 0.028 nan 8.210 nan 0.000 0.451 226 K N 7.506 127.972 120.400 0.111 0.000 2.447 226 K HA 0.075 4.395 4.320 -0.000 0.000 0.281 226 K C -0.733 175.951 176.600 0.140 0.000 1.031 226 K CA 0.278 56.610 56.287 0.075 0.000 1.019 226 K CB 0.286 32.804 32.500 0.030 0.000 0.918 226 K HN 0.718 nan 8.250 nan 0.000 0.476 227 H N 1.596 120.676 119.070 0.017 0.000 3.046 227 H HA 0.200 4.756 4.556 0.000 0.000 0.361 227 H C -0.802 174.542 175.328 0.025 0.000 1.235 227 H CA -0.837 55.226 56.048 0.025 0.000 1.146 227 H CB 1.376 31.168 29.762 0.048 0.000 1.859 227 H HN 0.502 nan 8.280 nan 0.000 0.548 228 E N 1.600 121.821 120.200 0.036 0.000 2.364 228 E HA 0.344 4.694 4.350 -0.000 0.000 0.196 228 E C 0.007 176.639 176.600 0.053 0.000 0.990 228 E CA 0.440 56.834 56.400 -0.011 0.000 0.886 228 E CB 0.817 30.530 29.700 0.022 0.000 0.866 228 E HN 0.500 nan 8.360 nan 0.000 0.493 229 I N 0.162 120.825 120.570 0.154 0.000 2.569 229 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 229 I C -1.339 174.934 176.117 0.259 0.000 1.088 229 I CA -1.025 60.335 61.300 0.100 0.000 1.047 229 I CB 2.094 39.946 38.000 -0.246 0.000 1.237 229 I HN -0.176 nan 8.210 nan 0.000 0.421 230 F N 5.940 125.946 119.950 0.094 0.000 2.460 230 F HA 0.552 5.079 4.527 -0.000 0.000 0.341 230 F C -0.955 174.854 175.800 0.015 0.000 1.130 230 F CA -0.301 57.709 58.000 0.017 0.000 0.962 230 F CB 0.987 40.017 39.000 0.049 0.000 1.171 230 F HN 0.352 nan 8.300 nan 0.000 0.436 231 D N 4.932 125.018 120.400 -0.524 0.000 2.328 231 D HA 0.146 4.786 4.640 -0.000 0.000 0.243 231 D C 0.304 176.359 176.300 -0.408 0.000 1.324 231 D CA -0.111 53.697 54.000 -0.321 0.000 0.966 231 D CB 0.957 41.738 40.800 -0.030 0.000 1.324 231 D HN 0.720 nan 8.370 nan 0.000 0.549 232 E N 0.844 120.746 120.200 -0.496 0.000 2.338 232 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 232 E C 0.335 176.803 176.600 -0.221 0.000 1.007 232 E CA 0.713 56.902 56.400 -0.351 0.000 0.849 232 E CB 0.418 29.960 29.700 -0.264 0.000 0.774 232 E HN 0.355 nan 8.360 nan 0.000 0.506 233 D N -0.041 120.241 120.400 -0.197 0.000 2.328 233 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 233 D C 1.466 177.638 176.300 -0.214 0.000 1.072 233 D CA -0.008 53.842 54.000 -0.250 0.000 0.850 233 D CB 0.291 40.916 40.800 -0.291 0.000 0.922 233 D HN 0.107 nan 8.370 nan 0.000 0.516 234 L N 0.761 121.917 121.223 -0.112 0.000 2.012 234 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 234 L C 2.043 178.902 176.870 -0.020 0.000 1.073 234 L CA 1.743 56.578 54.840 -0.009 0.000 0.748 234 L CB -0.762 41.313 42.059 0.027 0.000 0.891 234 L HN -0.054 nan 8.230 nan 0.000 0.431 235 T N 0.621 115.135 114.554 -0.067 0.000 2.674 235 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 235 T C 1.903 176.559 174.700 -0.073 0.000 1.039 235 T CA 2.121 64.185 62.100 -0.059 0.000 1.150 235 T CB -0.636 68.186 68.868 -0.078 0.000 0.864 235 T HN 0.610 nan 8.240 nan 0.000 0.427 236 I N -0.026 120.452 120.570 -0.154 0.000 2.361 236 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 236 I C 2.290 178.307 176.117 -0.166 0.000 1.133 236 I CA 1.477 62.668 61.300 -0.183 0.000 1.413 236 I CB -0.486 37.343 38.000 -0.285 0.000 1.073 236 I HN 0.091 nan 8.210 nan 0.000 0.424 237 K N 1.680 121.940 120.400 -0.234 0.000 2.032 237 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 237 K C 2.278 179.039 176.600 0.269 0.000 1.048 237 K CA 1.811 58.117 56.287 0.032 0.000 0.927 237 K CB -0.615 31.953 32.500 0.113 0.000 0.712 237 K HN 0.599 nan 8.250 nan 0.000 0.441 238 G N 0.670 109.592 108.800 0.203 0.000 2.422 238 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 238 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 238 G C 1.546 176.564 174.900 0.198 0.000 1.146 238 G CA 0.794 46.032 45.100 0.229 0.000 0.769 238 G HN 0.108 nan 8.290 nan 0.000 0.547 239 V N -0.074 119.907 119.914 0.113 0.000 2.295 239 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 239 V C 2.268 178.430 176.094 0.113 0.000 1.049 239 V CA 1.857 64.202 62.300 0.075 0.000 1.024 239 V CB -0.801 31.040 31.823 0.029 0.000 0.648 239 V HN 0.497 nan 8.190 nan 0.000 0.447 240 Y N 0.510 120.857 120.300 0.078 0.000 2.097 240 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 240 Y C 2.780 178.662 175.900 -0.031 0.000 1.152 240 Y CA 2.226 60.369 58.100 0.072 0.000 1.136 240 Y CB -0.421 38.073 38.460 0.057 0.000 0.975 240 Y HN 0.330 nan 8.280 nan 0.000 0.498 241 H N -1.181 117.972 119.070 0.137 0.000 2.321 241 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 241 H C 2.206 177.483 175.328 -0.085 0.000 1.087 241 H CA 1.920 57.982 56.048 0.023 0.000 1.319 241 H CB -1.087 28.763 29.762 0.147 0.000 1.379 241 H HN 0.499 nan 8.280 nan 0.000 0.501 242 F N 1.124 121.068 119.950 -0.011 0.000 2.095 242 F HA -0.262 4.265 4.527 0.000 0.000 0.298 242 F C 2.484 178.132 175.800 -0.253 0.000 1.104 242 F CA 1.602 59.551 58.000 -0.084 0.000 1.232 242 F CB -0.462 38.506 39.000 -0.053 0.000 0.987 242 F HN 0.094 nan 8.300 nan 0.000 0.475 243 C N -0.981 118.132 119.300 -0.313 0.000 2.492 243 C HA 0.075 4.535 4.460 -0.000 0.000 0.279 243 C C 2.164 176.526 174.990 -1.048 0.000 1.335 243 C CA 0.572 59.108 59.018 -0.802 0.000 1.734 243 C CB -1.280 25.707 27.740 -1.254 0.000 2.027 243 C HN 0.521 nan 8.230 nan 0.000 0.496 244 F N -0.158 119.457 119.950 -0.558 0.000 2.876 244 F HA 0.323 4.850 4.527 -0.000 0.000 0.344 244 F C 1.642 177.023 175.800 -0.698 0.000 1.029 244 F CA 0.108 57.665 58.000 -0.739 0.000 1.154 244 F CB -0.350 37.873 39.000 -1.295 0.000 1.040 244 F HN 0.171 nan 8.300 nan 0.000 0.576 245 G N 0.000 108.488 108.800 -0.521 0.000 5.446 245 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 245 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 245 G CA 0.000 44.979 45.100 -0.201 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925