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 2vyr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.530 176.600 -0.117 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 1 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 2 V N 4.422 124.188 119.914 -0.247 0.000 2.485 2 V HA 0.047 4.167 4.120 0.001 0.000 0.287 2 V C -0.055 175.921 176.094 -0.196 0.000 1.022 2 V CA 0.855 62.996 62.300 -0.265 0.000 1.067 2 V CB 0.606 31.944 31.823 -0.807 0.000 0.967 2 V HN 0.181 nan 8.190 nan 0.000 0.479 3 Q N 5.648 125.427 119.800 -0.035 0.000 2.372 3 Q HA 0.818 5.158 4.340 0.001 0.000 0.273 3 Q C -1.571 174.457 176.000 0.048 0.000 1.078 3 Q CA -0.992 54.801 55.803 -0.017 0.000 0.806 3 Q CB 2.627 31.352 28.738 -0.022 0.000 1.332 3 Q HN 0.558 nan 8.270 nan 0.000 0.435 4 L N 3.044 124.301 121.223 0.055 0.000 2.372 4 L HA 0.497 4.837 4.340 0.001 0.000 0.274 4 L C -1.109 175.803 176.870 0.070 0.000 0.988 4 L CA -0.618 54.268 54.840 0.077 0.000 0.833 4 L CB 1.546 43.673 42.059 0.114 0.000 1.236 4 L HN 0.546 nan 8.230 nan 0.000 0.410 5 L N 3.408 124.652 121.223 0.036 0.000 2.295 5 L HA 0.442 4.782 4.340 0.001 0.000 0.281 5 L C -0.313 176.596 176.870 0.065 0.000 1.018 5 L CA -0.583 54.285 54.840 0.046 0.000 0.841 5 L CB 1.409 43.477 42.059 0.014 0.000 1.218 5 L HN 0.522 nan 8.230 nan 0.000 0.424 6 E N 1.982 122.250 120.200 0.113 0.000 2.313 6 E HA 0.646 4.996 4.350 0.001 0.000 0.272 6 E C -0.274 176.398 176.600 0.119 0.000 1.038 6 E CA -0.256 56.248 56.400 0.173 0.000 0.863 6 E CB 1.726 31.576 29.700 0.250 0.000 1.060 6 E HN 0.601 nan 8.360 nan 0.000 0.402 7 S N -0.160 115.613 115.700 0.122 0.000 2.672 7 S HA 0.731 5.202 4.470 0.001 0.000 0.271 7 S C 0.610 175.229 174.600 0.032 0.000 1.171 7 S CA -0.393 57.843 58.200 0.060 0.000 0.817 7 S CB 1.341 64.568 63.200 0.044 0.000 1.150 7 S HN 0.962 nan 8.310 nan 0.000 0.478 8 G N -0.483 108.313 108.800 -0.006 0.000 2.232 8 G HA2 0.033 3.994 3.960 0.001 0.000 0.226 8 G HA3 0.033 3.994 3.960 0.001 0.000 0.226 8 G C 0.797 175.639 174.900 -0.096 0.000 0.996 8 G CA 0.230 45.302 45.100 -0.046 0.000 0.626 8 G HN 1.655 nan 8.290 nan 0.000 0.509 9 G N -0.122 108.622 108.800 -0.093 0.000 2.699 9 G HA2 0.672 4.633 3.960 0.001 0.000 0.246 9 G HA3 0.672 4.633 3.960 0.001 0.000 0.246 9 G C 0.666 175.518 174.900 -0.080 0.000 1.219 9 G CA 1.140 46.171 45.100 -0.115 0.000 0.866 9 G HN 1.736 nan 8.290 nan 0.000 0.572 10 G N -1.375 107.378 108.800 -0.077 0.000 2.356 10 G HA2 0.432 4.392 3.960 0.001 0.000 0.281 10 G HA3 0.432 4.392 3.960 0.001 0.000 0.281 10 G C -1.692 173.180 174.900 -0.045 0.000 1.246 10 G CA -0.563 44.506 45.100 -0.052 0.000 0.889 10 G HN 1.046 nan 8.290 nan 0.000 0.486 11 L N 0.767 121.969 121.223 -0.036 0.000 2.322 11 L HA 0.833 5.174 4.340 0.001 0.000 0.281 11 L C -0.147 176.702 176.870 -0.034 0.000 1.014 11 L CA -0.873 53.950 54.840 -0.028 0.000 0.815 11 L CB 1.657 43.706 42.059 -0.016 0.000 1.247 11 L HN 0.952 nan 8.230 nan 0.000 0.421 12 V N 1.325 121.220 119.914 -0.032 0.000 3.114 12 V HA 0.529 4.650 4.120 0.001 0.000 0.308 12 V C -0.935 175.146 176.094 -0.021 0.000 1.168 12 V CA -1.014 61.266 62.300 -0.034 0.000 1.015 12 V CB 1.635 33.427 31.823 -0.051 0.000 1.050 12 V HN 0.871 nan 8.190 nan 0.000 0.433 13 Q N 1.299 121.088 119.800 -0.019 0.000 2.340 13 Q HA 0.567 4.907 4.340 0.001 0.000 0.249 13 Q C -2.609 173.386 176.000 -0.008 0.000 0.957 13 Q CA -1.686 54.111 55.803 -0.011 0.000 0.882 13 Q CB 0.257 28.988 28.738 -0.011 0.000 1.235 13 Q HN 0.553 nan 8.270 nan 0.000 0.439 14 P HA -0.071 nan 4.420 nan 0.000 0.263 14 P C 0.671 177.971 177.300 0.000 0.000 1.175 14 P CA 1.673 64.775 63.100 0.004 0.000 0.761 14 P CB 0.397 32.101 31.700 0.006 0.000 0.794 15 G N 1.508 110.310 108.800 0.004 0.000 2.241 15 G HA2 -0.189 3.771 3.960 0.001 0.000 0.244 15 G HA3 -0.189 3.771 3.960 0.001 0.000 0.244 15 G C 0.717 175.612 174.900 -0.008 0.000 0.998 15 G CA 0.003 45.103 45.100 -0.000 0.000 0.621 15 G HN 0.890 nan 8.290 nan 0.000 0.519 16 G N -0.064 108.727 108.800 -0.015 0.000 2.570 16 G HA2 0.652 4.612 3.960 0.001 0.000 0.276 16 G HA3 0.652 4.612 3.960 0.001 0.000 0.276 16 G C 0.377 175.251 174.900 -0.043 0.000 1.346 16 G CA 1.171 46.253 45.100 -0.029 0.000 1.034 16 G HN 1.833 nan 8.290 nan 0.000 0.512 17 S N -1.847 113.814 115.700 -0.064 0.000 2.588 17 S HA 0.782 5.252 4.470 0.001 0.000 0.275 17 S C -1.085 173.437 174.600 -0.130 0.000 1.130 17 S CA -0.866 57.276 58.200 -0.098 0.000 0.855 17 S CB 1.936 65.085 63.200 -0.086 0.000 1.116 17 S HN 0.582 nan 8.310 nan 0.000 0.472 18 L N 0.651 121.758 121.223 -0.193 0.000 2.466 18 L HA 0.623 4.963 4.340 0.001 0.000 0.258 18 L C -0.683 176.031 176.870 -0.260 0.000 0.973 18 L CA -0.714 53.999 54.840 -0.213 0.000 0.826 18 L CB 2.653 44.561 42.059 -0.251 0.000 1.372 18 L HN 0.846 nan 8.230 nan 0.000 0.409 19 R N 2.427 122.805 120.500 -0.203 0.000 2.393 19 R HA 0.667 5.007 4.340 0.001 0.000 0.315 19 R C -1.454 174.749 176.300 -0.163 0.000 0.952 19 R CA -0.535 55.451 56.100 -0.189 0.000 0.842 19 R CB 1.112 31.344 30.300 -0.113 0.000 1.163 19 R HN 0.538 nan 8.270 nan 0.000 0.450 20 L N 2.991 124.059 121.223 -0.259 0.000 2.357 20 L HA 0.497 4.838 4.340 0.001 0.000 0.273 20 L C 0.095 177.013 176.870 0.080 0.000 1.080 20 L CA -0.693 54.022 54.840 -0.208 0.000 0.803 20 L CB 1.734 43.448 42.059 -0.576 0.000 1.174 20 L HN 0.731 nan 8.230 nan 0.000 0.443 21 S N 0.381 116.203 115.700 0.204 0.000 2.568 21 S HA 0.619 5.089 4.470 0.001 0.000 0.293 21 S C -0.937 173.831 174.600 0.279 0.000 1.089 21 S CA -0.847 57.495 58.200 0.236 0.000 0.945 21 S CB 1.966 65.257 63.200 0.152 0.000 1.077 21 S HN 0.731 nan 8.310 nan 0.000 0.485 22 c N 2.440 121.103 118.600 0.105 0.000 2.442 22 c HA 0.811 5.381 4.570 0.001 0.000 0.335 22 c C 0.119 174.122 174.090 -0.146 0.000 1.134 22 c CA -0.128 56.203 56.329 0.004 0.000 1.344 22 c CB -0.388 42.029 42.510 -0.154 0.000 1.956 22 c HN 1.209 nan 8.230 nan 0.000 0.438 23 A N 4.874 127.619 122.820 -0.123 0.000 2.269 23 A HA 0.754 5.075 4.320 0.001 0.000 0.302 23 A C 0.341 177.804 177.584 -0.202 0.000 1.266 23 A CA 0.195 52.111 52.037 -0.202 0.000 0.894 23 A CB 0.335 19.255 19.000 -0.133 0.000 1.147 23 A HN 1.765 nan 8.150 nan 0.000 0.537 24 A N 2.783 125.387 122.820 -0.360 0.000 2.312 24 A HA 0.860 5.180 4.320 0.001 0.000 0.326 24 A C 0.346 177.723 177.584 -0.345 0.000 1.172 24 A CA 0.178 52.048 52.037 -0.279 0.000 0.821 24 A CB 0.706 19.531 19.000 -0.293 0.000 1.166 24 A HN 2.026 nan 8.150 nan 0.000 0.493 25 S N -0.255 115.318 115.700 -0.212 0.000 2.615 25 S HA 0.740 5.211 4.470 0.001 0.000 0.269 25 S C 0.402 174.953 174.600 -0.082 0.000 1.161 25 S CA 0.144 58.212 58.200 -0.221 0.000 0.817 25 S CB 0.985 64.100 63.200 -0.141 0.000 1.131 25 S HN 2.602 nan 8.310 nan 0.000 0.467 26 G N -0.057 108.699 108.800 -0.073 0.000 2.176 26 G HA2 -0.084 3.876 3.960 0.001 0.000 0.253 26 G HA3 -0.084 3.876 3.960 0.001 0.000 0.253 26 G C -0.169 174.814 174.900 0.139 0.000 0.979 26 G CA 0.576 45.690 45.100 0.023 0.000 0.641 26 G HN 1.955 nan 8.290 nan 0.000 0.530 27 F N -2.215 117.688 119.950 -0.078 0.000 2.745 27 F HA 0.737 5.264 4.527 0.000 0.000 0.316 27 F C -0.102 175.718 175.800 0.033 0.000 1.155 27 F CA -0.837 57.130 58.000 -0.055 0.000 0.937 27 F CB 0.644 39.541 39.000 -0.171 0.000 1.361 27 F HN -0.037 nan 8.300 nan 0.000 0.472 28 T N 2.864 117.522 114.554 0.172 0.000 2.987 28 T HA 0.102 4.452 4.350 0.001 0.000 0.288 28 T C 0.573 175.374 174.700 0.169 0.000 0.981 28 T CA -0.037 62.127 62.100 0.106 0.000 1.031 28 T CB -0.425 68.535 68.868 0.154 0.000 0.976 28 T HN 0.579 nan 8.240 nan 0.000 0.612 29 F N 3.536 123.299 119.950 -0.312 0.000 2.120 29 F HA -0.184 4.343 4.527 0.000 0.000 0.300 29 F C 2.369 178.191 175.800 0.038 0.000 1.095 29 F CA 1.589 59.445 58.000 -0.239 0.000 1.249 29 F CB 0.113 38.891 39.000 -0.370 0.000 0.995 29 F HN 0.564 nan 8.300 nan 0.000 0.480 30 E N 0.187 120.429 120.200 0.070 0.000 2.516 30 E HA -0.189 4.162 4.350 0.001 0.000 0.199 30 E C 1.205 177.763 176.600 -0.069 0.000 1.069 30 E CA 1.163 57.550 56.400 -0.022 0.000 0.876 30 E CB -0.687 29.037 29.700 0.039 0.000 0.843 30 E HN 0.629 nan 8.360 nan 0.000 0.530 31 E N -0.504 119.679 120.200 -0.029 0.000 2.452 31 E HA 0.089 4.439 4.350 0.001 0.000 0.197 31 E C -0.576 175.758 176.600 -0.442 0.000 1.022 31 E CA -0.043 56.240 56.400 -0.196 0.000 0.890 31 E CB 0.302 29.879 29.700 -0.206 0.000 0.918 31 E HN 0.206 nan 8.360 nan 0.000 0.496 32 Y N 0.461 120.639 120.300 -0.204 0.000 2.364 32 Y HA 0.446 4.996 4.550 0.001 0.000 0.340 32 Y C 0.236 175.983 175.900 -0.256 0.000 0.975 32 Y CA -1.112 56.853 58.100 -0.225 0.000 1.089 32 Y CB 1.407 39.825 38.460 -0.070 0.000 1.192 32 Y HN -0.125 nan 8.280 nan 0.000 0.454 33 A N 4.810 127.567 122.820 -0.105 0.000 2.520 33 A HA 0.457 4.777 4.320 0.001 0.000 0.235 33 A C -0.237 177.342 177.584 -0.007 0.000 1.065 33 A CA 0.092 52.100 52.037 -0.049 0.000 0.764 33 A CB 0.114 19.103 19.000 -0.019 0.000 1.002 33 A HN 0.676 nan 8.150 nan 0.000 0.502 34 M N 0.949 120.543 119.600 -0.011 0.000 2.619 34 M HA 0.568 5.049 4.480 0.001 0.000 0.297 34 M C -0.937 175.384 176.300 0.035 0.000 1.229 34 M CA -0.200 55.096 55.300 -0.006 0.000 0.860 34 M CB 1.545 34.110 32.600 -0.057 0.000 1.741 34 M HN 0.581 nan 8.290 nan 0.000 0.462 35 L N -0.202 121.025 121.223 0.008 0.000 2.333 35 L HA 0.628 4.968 4.340 0.001 0.000 0.263 35 L C -1.584 175.235 176.870 -0.084 0.000 1.014 35 L CA -0.663 54.237 54.840 0.100 0.000 0.820 35 L CB 2.265 44.478 42.059 0.257 0.000 1.352 35 L HN 0.645 nan 8.230 nan 0.000 0.421 36 W N 1.611 122.965 121.300 0.090 0.000 2.632 36 W HA 0.686 5.346 4.660 0.001 0.000 0.328 36 W C -0.528 175.988 176.519 -0.005 0.000 1.044 36 W CA -0.650 56.747 57.345 0.088 0.000 1.225 36 W CB 2.094 31.618 29.460 0.107 0.000 1.396 36 W HN 0.244 nan 8.180 nan 0.000 0.499 37 V N 1.132 121.249 119.914 0.339 0.000 3.102 37 V HA 0.847 4.967 4.120 0.001 0.000 0.312 37 V C -0.691 175.477 176.094 0.123 0.000 1.135 37 V CA -1.518 60.875 62.300 0.155 0.000 1.022 37 V CB 2.012 33.886 31.823 0.085 0.000 1.056 37 V HN 0.717 nan 8.190 nan 0.000 0.436 38 R N 1.484 121.956 120.500 -0.047 0.000 2.774 38 R HA 0.717 5.058 4.340 0.001 0.000 0.272 38 R C -1.423 174.813 176.300 -0.106 0.000 1.000 38 R CA -0.828 55.140 56.100 -0.220 0.000 0.906 38 R CB 2.281 32.103 30.300 -0.796 0.000 1.227 38 R HN 0.833 nan 8.270 nan 0.000 0.468 39 Q N 1.794 121.558 119.800 -0.060 0.000 2.337 39 Q HA 0.491 4.832 4.340 0.001 0.000 0.264 39 Q C -1.336 174.647 176.000 -0.028 0.000 1.007 39 Q CA -0.526 55.271 55.803 -0.010 0.000 0.727 39 Q CB 2.059 30.848 28.738 0.085 0.000 1.256 39 Q HN 0.803 nan 8.270 nan 0.000 0.467 40 A N 4.653 127.451 122.820 -0.037 0.000 2.332 40 A HA 0.599 4.919 4.320 0.001 0.000 0.258 40 A C -2.335 175.252 177.584 0.005 0.000 1.087 40 A CA -1.292 50.738 52.037 -0.012 0.000 0.802 40 A CB -0.060 18.936 19.000 -0.008 0.000 1.042 40 A HN 0.591 nan 8.150 nan 0.000 0.489 41 P HA 0.194 nan 4.420 nan 0.000 0.261 41 P C 0.960 178.267 177.300 0.011 0.000 1.183 41 P CA 2.043 65.153 63.100 0.017 0.000 0.761 41 P CB 0.380 32.092 31.700 0.019 0.000 0.785 42 G N 1.834 110.641 108.800 0.011 0.000 2.184 42 G HA2 -0.268 3.692 3.960 0.001 0.000 0.264 42 G HA3 -0.268 3.692 3.960 0.001 0.000 0.264 42 G C 0.133 175.034 174.900 0.002 0.000 0.975 42 G CA 0.768 45.872 45.100 0.007 0.000 0.642 42 G HN 0.767 nan 8.290 nan 0.000 0.536 43 K N -0.378 120.021 120.400 -0.001 0.000 2.346 43 K HA 0.777 5.098 4.320 0.001 0.000 0.238 43 K C 0.650 177.239 176.600 -0.018 0.000 1.039 43 K CA -0.379 55.903 56.287 -0.009 0.000 0.861 43 K CB 1.335 33.829 32.500 -0.009 0.000 1.278 43 K HN 0.537 nan 8.250 nan 0.000 0.460 44 G N 0.488 109.272 108.800 -0.027 0.000 2.535 44 G HA2 0.362 4.322 3.960 0.001 0.000 0.303 44 G HA3 0.362 4.322 3.960 0.001 0.000 0.303 44 G C -0.609 174.253 174.900 -0.064 0.000 1.237 44 G CA -1.235 43.836 45.100 -0.049 0.000 0.986 44 G HN 0.500 nan 8.290 nan 0.000 0.494 45 L N 0.485 121.641 121.223 -0.111 0.000 2.559 45 L HA 0.084 4.425 4.340 0.001 0.000 0.274 45 L C 0.723 177.559 176.870 -0.058 0.000 1.205 45 L CA 0.447 55.206 54.840 -0.136 0.000 0.907 45 L CB 0.469 42.366 42.059 -0.270 0.000 1.153 45 L HN 0.543 nan 8.230 nan 0.000 0.490 46 E N 4.144 124.327 120.200 -0.028 0.000 2.145 46 E HA 0.085 4.435 4.350 0.001 0.000 0.270 46 E C -1.153 175.503 176.600 0.094 0.000 0.906 46 E CA -0.898 55.525 56.400 0.037 0.000 0.761 46 E CB 0.965 30.671 29.700 0.010 0.000 1.116 46 E HN 0.473 nan 8.360 nan 0.000 0.408 47 W N 5.573 126.873 121.300 -0.001 0.000 2.251 47 W HA 0.132 4.793 4.660 0.000 0.000 0.327 47 W C -0.364 176.212 176.519 0.095 0.000 1.361 47 W CA -0.014 57.359 57.345 0.046 0.000 1.234 47 W CB 0.831 30.310 29.460 0.033 0.000 1.212 47 W HN 0.373 nan 8.180 nan 0.000 0.557 48 V N 3.828 123.328 119.914 -0.691 0.000 2.911 48 V HA 0.179 4.300 4.120 0.001 0.000 0.237 48 V C 0.387 175.903 176.094 -0.964 0.000 1.156 48 V CA 0.951 62.925 62.300 -0.542 0.000 1.180 48 V CB 0.259 32.058 31.823 -0.040 0.000 0.932 48 V HN 0.579 nan 8.190 nan 0.000 0.483 49 S N -1.769 113.288 115.700 -1.071 0.000 2.587 49 S HA 0.723 5.193 4.470 0.001 0.000 0.269 49 S C -0.890 173.631 174.600 -0.131 0.000 1.154 49 S CA 0.135 57.953 58.200 -0.637 0.000 0.824 49 S CB 1.754 64.899 63.200 -0.092 0.000 1.118 49 S HN 0.657 nan 8.310 nan 0.000 0.462 50 G N 1.017 109.930 108.800 0.190 0.000 2.704 50 G HA2 0.726 4.687 3.960 0.001 0.000 0.293 50 G HA3 0.726 4.687 3.960 0.001 0.000 0.293 50 G C -1.993 173.079 174.900 0.287 0.000 1.421 50 G CA -0.482 44.833 45.100 0.357 0.000 0.870 50 G HN 0.909 nan 8.290 nan 0.000 0.492 51 I N 0.656 121.358 120.570 0.220 0.000 2.722 51 I HA 0.390 4.560 4.170 0.001 0.000 0.295 51 I C -0.863 175.317 176.117 0.105 0.000 1.161 51 I CA -1.189 60.209 61.300 0.164 0.000 1.032 51 I CB 2.306 40.377 38.000 0.117 0.000 1.244 51 I HN 0.697 nan 8.210 nan 0.000 0.421 52 N N 5.907 124.654 118.700 0.078 0.000 2.399 52 N HA 0.195 4.936 4.740 0.001 0.000 0.250 52 N C 0.787 176.233 175.510 -0.108 0.000 1.272 52 N CA 0.230 53.281 53.050 0.001 0.000 0.928 52 N CB 0.962 39.447 38.487 -0.002 0.000 1.158 52 N HN 0.733 nan 8.380 nan 0.000 0.463 53 A N 1.338 124.079 122.820 -0.133 0.000 1.903 53 A HA -0.228 4.092 4.320 0.001 0.000 0.219 53 A C 2.057 179.526 177.584 -0.191 0.000 1.191 53 A CA 1.439 53.367 52.037 -0.182 0.000 0.638 53 A CB -0.567 18.334 19.000 -0.165 0.000 0.823 53 A HN 0.756 nan 8.150 nan 0.000 0.451 54 R N -1.636 118.699 120.500 -0.276 0.000 2.307 54 R HA 0.110 4.450 4.340 0.001 0.000 0.199 54 R C 1.474 177.527 176.300 -0.411 0.000 1.000 54 R CA 0.652 56.528 56.100 -0.375 0.000 1.023 54 R CB -0.235 29.716 30.300 -0.583 0.000 0.908 54 R HN 0.817 nan 8.270 nan 0.000 0.473 55 G N 1.033 109.640 108.800 -0.321 0.000 2.179 55 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 55 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 55 G C 0.512 175.395 174.900 -0.028 0.000 0.977 55 G CA 0.623 45.656 45.100 -0.111 0.000 0.641 55 G HN 0.551 nan 8.290 nan 0.000 0.533 56 Y N -0.171 120.167 120.300 0.063 0.000 2.467 56 Y HA 0.621 5.172 4.550 0.000 0.000 0.250 56 Y C 0.650 176.568 175.900 0.031 0.000 1.155 56 Y CA -0.516 57.615 58.100 0.051 0.000 1.249 56 Y CB -0.464 38.021 38.460 0.041 0.000 1.146 56 Y HN 0.106 nan 8.280 nan 0.000 0.524 57 T N 2.461 117.117 114.554 0.169 0.000 2.791 57 T HA 0.529 4.879 4.350 0.001 0.000 0.288 57 T C -0.156 174.532 174.700 -0.021 0.000 0.999 57 T CA -0.479 61.673 62.100 0.087 0.000 0.952 57 T CB 1.483 70.430 68.868 0.131 0.000 0.938 57 T HN 0.380 nan 8.240 nan 0.000 0.444 58 T N 0.685 115.147 114.554 -0.153 0.000 2.924 58 T HA 0.792 5.142 4.350 0.001 0.000 0.291 58 T C -1.373 173.060 174.700 -0.444 0.000 1.045 58 T CA -0.804 61.197 62.100 -0.165 0.000 1.015 58 T CB 1.266 70.100 68.868 -0.058 0.000 1.103 58 T HN 0.422 nan 8.240 nan 0.000 0.496 59 Y N -0.375 119.838 120.300 -0.145 0.000 2.512 59 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 59 Y C -1.035 174.737 175.900 -0.212 0.000 0.990 59 Y CA -1.216 56.918 58.100 0.058 0.000 1.033 59 Y CB 2.091 40.755 38.460 0.341 0.000 1.259 59 Y HN 0.738 nan 8.280 nan 0.000 0.461 60 Y N 0.104 120.686 120.300 0.470 0.000 2.534 60 Y HA 0.685 5.236 4.550 0.001 0.000 0.345 60 Y C -0.066 175.973 175.900 0.232 0.000 1.031 60 Y CA -1.611 56.576 58.100 0.145 0.000 1.022 60 Y CB 1.807 40.315 38.460 0.080 0.000 1.292 60 Y HN 0.749 nan 8.280 nan 0.000 0.459 61 A N 1.311 124.218 122.820 0.145 0.000 2.462 61 A HA 0.122 4.442 4.320 0.001 0.000 0.243 61 A C 0.720 178.395 177.584 0.151 0.000 1.076 61 A CA -0.196 51.987 52.037 0.243 0.000 0.773 61 A CB 0.141 19.192 19.000 0.085 0.000 1.010 61 A HN 0.894 nan 8.150 nan 0.000 0.493 62 D N 1.319 121.807 120.400 0.146 0.000 2.190 62 D HA -0.169 4.471 4.640 0.001 0.000 0.200 62 D C 2.250 178.546 176.300 -0.007 0.000 0.992 62 D CA 2.061 56.104 54.000 0.072 0.000 0.854 62 D CB -0.235 40.606 40.800 0.068 0.000 0.936 62 D HN 0.693 nan 8.370 nan 0.000 0.462 63 S N -0.156 115.527 115.700 -0.028 0.000 2.447 63 S HA -0.104 4.367 4.470 0.001 0.000 0.233 63 S C 1.919 176.386 174.600 -0.221 0.000 1.006 63 S CA 1.131 59.275 58.200 -0.094 0.000 0.957 63 S CB -0.210 62.945 63.200 -0.074 0.000 0.773 63 S HN 0.274 nan 8.310 nan 0.000 0.507 64 V N -2.776 116.961 119.914 -0.296 0.000 3.502 64 V HA 0.420 4.540 4.120 0.001 0.000 0.288 64 V C 0.445 176.301 176.094 -0.397 0.000 1.461 64 V CA -0.580 61.358 62.300 -0.604 0.000 1.029 64 V CB -0.627 30.535 31.823 -1.102 0.000 0.843 64 V HN 0.282 nan 8.190 nan 0.000 0.438 65 K N 1.707 121.979 120.400 -0.213 0.000 2.466 65 K HA 0.310 4.631 4.320 0.001 0.000 0.278 65 K C 1.317 177.787 176.600 -0.216 0.000 1.048 65 K CA 1.365 57.525 56.287 -0.212 0.000 1.088 65 K CB -0.090 32.376 32.500 -0.057 0.000 0.884 65 K HN 0.916 nan 8.250 nan 0.000 0.478 66 G N 4.060 112.692 108.800 -0.280 0.000 2.217 66 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 66 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 66 G C 0.814 175.645 174.900 -0.115 0.000 0.990 66 G CA 0.417 45.415 45.100 -0.171 0.000 0.627 66 G HN 0.721 nan 8.290 nan 0.000 0.522 67 R N -1.324 119.112 120.500 -0.107 0.000 2.225 67 R HA 0.409 4.749 4.340 0.001 0.000 0.194 67 R C 0.253 176.723 176.300 0.283 0.000 0.949 67 R CA 0.188 56.318 56.100 0.049 0.000 1.088 67 R CB 0.333 30.646 30.300 0.021 0.000 1.106 67 R HN 0.236 nan 8.270 nan 0.000 0.566 68 F N 1.030 120.884 119.950 -0.160 0.000 2.425 68 F HA 0.436 4.964 4.527 0.000 0.000 0.331 68 F C 0.169 175.903 175.800 -0.111 0.000 1.085 68 F CA -1.155 56.783 58.000 -0.102 0.000 1.028 68 F CB 1.895 40.885 39.000 -0.016 0.000 1.177 68 F HN -0.275 nan 8.300 nan 0.000 0.487 69 T N 4.205 118.872 114.554 0.188 0.000 2.881 69 T HA 0.453 4.803 4.350 0.001 0.000 0.291 69 T C -0.482 174.404 174.700 0.309 0.000 0.990 69 T CA -0.407 61.849 62.100 0.259 0.000 0.976 69 T CB 1.513 70.457 68.868 0.127 0.000 0.970 69 T HN 0.485 nan 8.240 nan 0.000 0.438 70 I N 3.626 124.467 120.570 0.451 0.000 2.440 70 I HA 0.654 4.825 4.170 0.001 0.000 0.294 70 I C 0.071 176.376 176.117 0.314 0.000 0.995 70 I CA 0.174 61.691 61.300 0.362 0.000 1.306 70 I CB 0.725 38.917 38.000 0.321 0.000 1.407 70 I HN 0.840 nan 8.210 nan 0.000 0.501 71 S N 6.937 122.849 115.700 0.353 0.000 2.656 71 S HA 0.746 5.216 4.470 0.001 0.000 0.273 71 S C -1.059 173.780 174.600 0.399 0.000 1.168 71 S CA -1.054 57.337 58.200 0.318 0.000 0.817 71 S CB 2.125 65.481 63.200 0.260 0.000 1.146 71 S HN 0.874 nan 8.310 nan 0.000 0.475 72 R N -0.087 120.621 120.500 0.346 0.000 2.643 72 R HA 0.672 5.013 4.340 0.001 0.000 0.269 72 R C -2.392 174.105 176.300 0.328 0.000 1.037 72 R CA -0.656 55.651 56.100 0.344 0.000 0.894 72 R CB 1.542 31.997 30.300 0.258 0.000 1.238 72 R HN 0.579 nan 8.270 nan 0.000 0.459 73 D N 1.513 122.111 120.400 0.328 0.000 2.446 73 D HA 0.236 4.876 4.640 0.001 0.000 0.251 73 D C -0.257 176.173 176.300 0.217 0.000 1.137 73 D CA -0.556 53.599 54.000 0.259 0.000 0.890 73 D CB 1.146 42.122 40.800 0.293 0.000 1.071 73 D HN 0.533 nan 8.370 nan 0.000 0.528 74 N N 0.801 119.647 118.700 0.243 0.000 2.166 74 N HA -0.178 4.562 4.740 0.001 0.000 0.186 74 N C 1.793 177.386 175.510 0.138 0.000 1.019 74 N CA 1.290 54.512 53.050 0.286 0.000 0.856 74 N CB -0.107 38.502 38.487 0.204 0.000 0.993 74 N HN 0.517 nan 8.380 nan 0.000 0.426 75 S N -0.021 115.732 115.700 0.090 0.000 2.442 75 S HA -0.033 4.437 4.470 0.001 0.000 0.236 75 S C 1.391 175.991 174.600 0.000 0.000 1.007 75 S CA 0.897 59.122 58.200 0.042 0.000 0.965 75 S CB -0.059 63.168 63.200 0.045 0.000 0.773 75 S HN 0.236 nan 8.310 nan 0.000 0.504 76 K N 0.819 121.212 120.400 -0.013 0.000 2.373 76 K HA 0.262 4.582 4.320 0.001 0.000 0.202 76 K C -0.149 176.311 176.600 -0.234 0.000 1.025 76 K CA -0.169 56.072 56.287 -0.077 0.000 1.115 76 K CB -0.088 32.403 32.500 -0.016 0.000 0.858 76 K HN 0.411 nan 8.250 nan 0.000 0.525 77 N N 1.868 120.364 118.700 -0.341 0.000 2.716 77 N HA -0.142 4.599 4.740 0.001 0.000 0.250 77 N C -1.170 173.646 175.510 -1.157 0.000 1.033 77 N CA 0.714 53.228 53.050 -0.893 0.000 0.727 77 N CB -0.576 37.529 38.487 -0.638 0.000 0.950 77 N HN 0.110 nan 8.380 nan 0.000 0.541 78 T N 0.831 114.924 114.554 -0.769 0.000 2.881 78 T HA 0.529 4.880 4.350 0.001 0.000 0.290 78 T C -0.394 174.115 174.700 -0.318 0.000 1.000 78 T CA -0.553 61.212 62.100 -0.559 0.000 0.978 78 T CB 2.537 71.112 68.868 -0.487 0.000 0.997 78 T HN 0.173 nan 8.240 nan 0.000 0.443 79 L N 3.429 124.520 121.223 -0.220 0.000 2.331 79 L HA 0.732 5.072 4.340 0.001 0.000 0.275 79 L C -1.691 175.159 176.870 -0.033 0.000 1.022 79 L CA -0.495 54.358 54.840 0.021 0.000 0.812 79 L CB 0.868 42.975 42.059 0.081 0.000 1.257 79 L HN 0.656 nan 8.230 nan 0.000 0.435 80 Y N 4.027 124.613 120.300 0.476 0.000 2.536 80 Y HA 0.680 5.231 4.550 0.000 0.000 0.347 80 Y C -0.992 175.120 175.900 0.355 0.000 1.000 80 Y CA -0.872 57.463 58.100 0.392 0.000 1.051 80 Y CB 2.037 40.605 38.460 0.180 0.000 1.259 80 Y HN 0.466 nan 8.280 nan 0.000 0.468 81 L N 2.690 123.945 121.223 0.054 0.000 2.415 81 L HA 0.460 4.800 4.340 0.001 0.000 0.268 81 L C -1.103 175.566 176.870 -0.335 0.000 0.984 81 L CA -0.595 54.038 54.840 -0.344 0.000 0.853 81 L CB 1.468 42.810 42.059 -1.195 0.000 1.215 81 L HN 0.636 nan 8.230 nan 0.000 0.419 82 Q N 4.846 124.537 119.800 -0.182 0.000 2.314 82 Q HA 0.541 4.881 4.340 0.001 0.000 0.257 82 Q C -1.295 174.507 176.000 -0.329 0.000 0.975 82 Q CA 0.483 56.162 55.803 -0.208 0.000 0.933 82 Q CB 0.926 29.606 28.738 -0.096 0.000 1.195 82 Q HN 0.659 nan 8.270 nan 0.000 0.426 83 M N 4.305 123.626 119.600 -0.465 0.000 2.078 83 M HA 0.462 4.942 4.480 0.001 0.000 0.320 83 M C -0.818 175.337 176.300 -0.242 0.000 0.969 83 M CA -0.656 54.263 55.300 -0.635 0.000 0.929 83 M CB 1.330 33.269 32.600 -1.102 0.000 1.504 83 M HN 0.519 nan 8.290 nan 0.000 0.419 84 N N 0.379 119.056 118.700 -0.039 0.000 2.471 84 N HA 0.431 5.172 4.740 0.001 0.000 0.288 84 N C -0.133 175.417 175.510 0.066 0.000 1.220 84 N CA -0.430 52.618 53.050 -0.002 0.000 0.893 84 N CB 1.712 40.196 38.487 -0.005 0.000 1.256 84 N HN 0.646 nan 8.380 nan 0.000 0.534 85 S N -0.418 115.300 115.700 0.030 0.000 3.549 85 S HA -0.190 4.280 4.470 0.001 0.000 0.366 85 S C 0.288 174.926 174.600 0.063 0.000 1.012 85 S CA 0.198 58.418 58.200 0.034 0.000 1.141 85 S CB -1.702 61.513 63.200 0.025 0.000 0.910 85 S HN 0.392 nan 8.310 nan 0.000 0.471 86 L N 1.029 122.291 121.223 0.065 0.000 2.514 86 L HA 0.120 4.460 4.340 0.001 0.000 0.280 86 L C 1.195 178.103 176.870 0.064 0.000 1.223 86 L CA 0.738 55.634 54.840 0.093 0.000 0.864 86 L CB 0.261 42.342 42.059 0.037 0.000 1.118 86 L HN 0.310 nan 8.230 nan 0.000 0.494 87 R N 1.320 121.867 120.500 0.078 0.000 2.778 87 R HA 0.305 4.645 4.340 0.001 0.000 0.277 87 R C 0.852 177.183 176.300 0.053 0.000 0.977 87 R CA -0.790 55.339 56.100 0.048 0.000 0.950 87 R CB 1.428 31.746 30.300 0.031 0.000 1.165 87 R HN 0.586 nan 8.270 nan 0.000 0.474 88 T N 1.624 116.199 114.554 0.035 0.000 2.649 88 T HA -0.204 4.146 4.350 0.001 0.000 0.268 88 T C 1.385 176.113 174.700 0.046 0.000 1.036 88 T CA 2.043 64.164 62.100 0.035 0.000 1.157 88 T CB -0.126 68.756 68.868 0.023 0.000 0.861 88 T HN 0.673 nan 8.240 nan 0.000 0.445 89 E N 1.204 121.429 120.200 0.042 0.000 2.516 89 E HA -0.103 4.248 4.350 0.001 0.000 0.199 89 E C 0.581 177.225 176.600 0.073 0.000 1.069 89 E CA 0.638 57.064 56.400 0.043 0.000 0.876 89 E CB -0.158 29.556 29.700 0.024 0.000 0.843 89 E HN 0.461 nan 8.360 nan 0.000 0.530 90 D N 1.437 121.909 120.400 0.119 0.000 2.340 90 D HA 0.007 4.647 4.640 0.001 0.000 0.220 90 D C -0.069 176.388 176.300 0.261 0.000 1.039 90 D CA 0.303 54.442 54.000 0.231 0.000 0.866 90 D CB 0.166 41.157 40.800 0.318 0.000 0.913 90 D HN 0.052 nan 8.370 nan 0.000 0.523 91 T N 1.485 116.131 114.554 0.153 0.000 2.902 91 T HA 0.401 4.751 4.350 0.001 0.000 0.301 91 T C 0.268 175.047 174.700 0.130 0.000 1.012 91 T CA 0.162 62.343 62.100 0.135 0.000 1.151 91 T CB 0.857 69.770 68.868 0.074 0.000 0.946 91 T HN 0.202 nan 8.240 nan 0.000 0.542 92 A N 2.844 125.762 122.820 0.163 0.000 2.481 92 A HA 0.517 4.837 4.320 0.001 0.000 0.295 92 A C -1.183 176.456 177.584 0.092 0.000 0.986 92 A CA -0.907 51.166 52.037 0.059 0.000 0.617 92 A CB 0.525 19.450 19.000 -0.125 0.000 1.364 92 A HN 0.590 nan 8.150 nan 0.000 0.452 93 V N 0.969 120.872 119.914 -0.019 0.000 2.465 93 V HA 0.459 4.580 4.120 0.001 0.000 0.279 93 V C -0.867 175.078 176.094 -0.247 0.000 1.045 93 V CA -0.060 62.179 62.300 -0.102 0.000 0.938 93 V CB 0.530 32.234 31.823 -0.199 0.000 0.986 93 V HN 0.649 nan 8.190 nan 0.000 0.467 94 Y N 4.125 124.263 120.300 -0.270 0.000 2.330 94 Y HA 0.621 5.172 4.550 0.000 0.000 0.336 94 Y C -0.320 175.510 175.900 -0.117 0.000 1.036 94 Y CA -0.566 57.480 58.100 -0.090 0.000 1.125 94 Y CB 1.335 39.767 38.460 -0.047 0.000 1.194 94 Y HN 0.541 nan 8.280 nan 0.000 0.469 95 Y N 1.122 121.646 120.300 0.373 0.000 2.429 95 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 95 Y C -0.061 176.013 175.900 0.291 0.000 1.004 95 Y CA -1.242 57.043 58.100 0.309 0.000 1.075 95 Y CB 1.315 39.851 38.460 0.127 0.000 1.214 95 Y HN 0.592 nan 8.280 nan 0.000 0.455 96 c N 2.987 121.698 118.600 0.186 0.000 2.527 96 c HA 0.865 5.435 4.570 0.001 0.000 0.396 96 c C 0.108 174.235 174.090 0.061 0.000 1.289 96 c CA -0.246 55.918 56.329 -0.276 0.000 2.047 96 c CB -1.422 40.887 42.510 -0.335 0.000 2.568 96 c HN 0.843 nan 8.230 nan 0.000 0.573 97 A N 5.816 128.647 122.820 0.018 0.000 2.359 97 A HA 0.616 4.936 4.320 0.001 0.000 0.303 97 A C -0.811 176.824 177.584 0.085 0.000 1.066 97 A CA -0.575 51.567 52.037 0.175 0.000 0.730 97 A CB 0.741 19.906 19.000 0.275 0.000 1.211 97 A HN 0.907 nan 8.150 nan 0.000 0.439 98 K N 4.580 125.006 120.400 0.044 0.000 2.253 98 K HA 0.426 4.746 4.320 0.001 0.000 0.277 98 K C -2.575 174.003 176.600 -0.037 0.000 1.053 98 K CA -1.896 54.318 56.287 -0.122 0.000 0.892 98 K CB 1.032 33.212 32.500 -0.532 0.000 1.102 98 K HN 0.454 nan 8.250 nan 0.000 0.469 99 P HA -0.052 nan 4.420 nan 0.000 0.275 99 P C 0.806 178.156 177.300 0.083 0.000 1.228 99 P CA -0.395 62.738 63.100 0.055 0.000 0.786 99 P CB 0.371 32.069 31.700 -0.002 0.000 0.927 100 W N 3.280 124.640 121.300 0.100 0.000 2.374 100 W HA -0.133 4.528 4.660 0.000 0.000 0.288 100 W C -0.369 176.275 176.519 0.208 0.000 1.218 100 W CA 0.426 57.839 57.345 0.112 0.000 1.245 100 W CB -1.352 28.161 29.460 0.088 0.000 1.126 100 W HN 0.227 nan 8.180 nan 0.000 0.545 101 Y N 4.240 123.971 120.300 -0.948 0.000 2.367 101 Y HA 0.296 4.847 4.550 0.001 0.000 0.342 101 Y C -1.541 174.065 175.900 -0.491 0.000 0.979 101 Y CA -3.154 54.371 58.100 -0.957 0.000 1.161 101 Y CB 0.956 38.552 38.460 -1.439 0.000 1.155 101 Y HN -0.328 nan 8.280 nan 0.000 0.503 102 P HA -0.165 nan 4.420 nan 0.000 0.219 102 P C 0.438 177.142 177.300 -0.992 0.000 1.146 102 P CA 1.758 64.178 63.100 -1.133 0.000 0.808 102 P CB 0.007 30.695 31.700 -1.685 0.000 0.779 103 F N -3.323 116.274 119.950 -0.588 0.000 2.695 103 F HA 0.258 4.786 4.527 0.000 0.000 0.303 103 F C 1.145 176.871 175.800 -0.125 0.000 1.091 103 F CA -0.562 57.260 58.000 -0.296 0.000 1.300 103 F CB -0.263 38.585 39.000 -0.255 0.000 1.071 103 F HN -0.180 nan 8.300 nan 0.000 0.578 104 M N 1.613 121.218 119.600 0.008 0.000 2.455 104 M HA 0.354 4.834 4.480 0.001 0.000 0.331 104 M C 0.551 176.810 176.300 -0.068 0.000 1.481 104 M CA -0.657 54.629 55.300 -0.023 0.000 1.362 104 M CB 0.157 32.714 32.600 -0.071 0.000 1.564 104 M HN 0.100 nan 8.290 nan 0.000 0.458 105 A N 2.605 125.346 122.820 -0.132 0.000 2.431 105 A HA 0.250 4.570 4.320 0.001 0.000 0.239 105 A C 1.301 178.763 177.584 -0.204 0.000 1.230 105 A CA 0.519 52.512 52.037 -0.073 0.000 0.928 105 A CB -0.132 18.916 19.000 0.080 0.000 1.006 105 A HN 0.811 nan 8.150 nan 0.000 0.520 106 S N -1.267 114.110 115.700 -0.539 0.000 2.559 106 S HA 0.405 4.875 4.470 0.001 0.000 0.226 106 S C 0.151 174.006 174.600 -1.242 0.000 1.000 106 S CA -0.034 57.660 58.200 -0.842 0.000 0.948 106 S CB 0.088 62.702 63.200 -0.978 0.000 0.870 106 S HN 0.416 nan 8.310 nan 0.000 0.497 107 K N -0.531 119.337 120.400 -0.886 0.000 2.625 107 K HA 0.515 4.835 4.320 0.001 0.000 0.284 107 K C -0.581 175.826 176.600 -0.322 0.000 0.984 107 K CA -0.456 55.295 56.287 -0.893 0.000 0.865 107 K CB 1.084 33.242 32.500 -0.570 0.000 1.468 107 K HN 0.162 nan 8.250 nan 0.000 0.407 108 G N 0.211 108.935 108.800 -0.127 0.000 2.511 108 G HA2 0.576 4.536 3.960 0.001 0.000 0.316 108 G HA3 0.576 4.536 3.960 0.001 0.000 0.316 108 G C -0.906 174.032 174.900 0.063 0.000 1.210 108 G CA -0.292 44.852 45.100 0.073 0.000 0.969 108 G HN 0.621 nan 8.290 nan 0.000 0.492 109 S N -1.945 113.846 115.700 0.151 0.000 2.579 109 S HA 0.320 4.790 4.470 0.001 0.000 0.272 109 S C 0.682 175.358 174.600 0.127 0.000 1.141 109 S CA 0.077 58.362 58.200 0.141 0.000 0.843 109 S CB 1.938 65.333 63.200 0.325 0.000 1.122 109 S HN 0.812 nan 8.310 nan 0.000 0.468 110 E N 0.999 121.130 120.200 -0.115 0.000 2.409 110 E HA -0.083 4.267 4.350 0.001 0.000 0.198 110 E C 0.456 176.905 176.600 -0.252 0.000 1.024 110 E CA 0.929 57.226 56.400 -0.172 0.000 0.861 110 E CB -0.519 28.930 29.700 -0.419 0.000 0.788 110 E HN 0.769 nan 8.360 nan 0.000 0.521 111 F N 1.637 121.614 119.950 0.046 0.000 2.765 111 F HA 0.169 4.696 4.527 0.001 0.000 0.302 111 F C 0.499 176.212 175.800 -0.145 0.000 1.111 111 F CA -0.709 57.222 58.000 -0.116 0.000 1.359 111 F CB 0.301 39.162 39.000 -0.232 0.000 1.097 111 F HN -0.199 nan 8.300 nan 0.000 0.577 112 D N -0.358 120.121 120.400 0.131 0.000 2.344 112 D HA 0.044 4.684 4.640 0.001 0.000 0.244 112 D C -0.549 175.525 176.300 -0.377 0.000 1.134 112 D CA 0.193 54.227 54.000 0.057 0.000 0.930 112 D CB 0.591 41.575 40.800 0.307 0.000 1.175 112 D HN 0.052 nan 8.370 nan 0.000 0.437 113 Y N -0.137 120.039 120.300 -0.207 0.000 2.310 113 Y HA 0.414 4.964 4.550 0.001 0.000 0.326 113 Y C 0.013 175.832 175.900 -0.134 0.000 1.151 113 Y CA -0.670 57.203 58.100 -0.378 0.000 1.195 113 Y CB 0.984 39.262 38.460 -0.303 0.000 1.210 113 Y HN 0.377 nan 8.280 nan 0.000 0.483 114 W N 0.684 122.067 121.300 0.139 0.000 3.031 114 W HA 0.815 5.476 4.660 0.001 0.000 0.337 114 W C -0.357 176.251 176.519 0.149 0.000 1.187 114 W CA -1.895 55.514 57.345 0.105 0.000 1.166 114 W CB 0.172 29.648 29.460 0.028 0.000 1.437 114 W HN 0.719 nan 8.180 nan 0.000 0.551 115 G N 0.190 109.259 108.800 0.448 0.000 2.553 115 G HA2 0.217 4.178 3.960 0.001 0.000 0.278 115 G HA3 0.217 4.178 3.960 0.001 0.000 0.278 115 G C 0.087 175.277 174.900 0.483 0.000 1.349 115 G CA -0.636 44.672 45.100 0.346 0.000 1.037 115 G HN 0.725 nan 8.290 nan 0.000 0.508 116 Q N -0.729 119.270 119.800 0.331 0.000 2.432 116 Q HA 0.281 4.622 4.340 0.001 0.000 0.205 116 Q C 1.217 177.385 176.000 0.281 0.000 0.945 116 Q CA 0.604 56.605 55.803 0.329 0.000 0.924 116 Q CB 0.162 29.014 28.738 0.191 0.000 1.016 116 Q HN 0.993 nan 8.270 nan 0.000 0.503 117 G N 0.268 109.163 108.800 0.158 0.000 2.661 117 G HA2 -0.181 3.780 3.960 0.001 0.000 0.685 117 G HA3 -0.181 3.780 3.960 0.001 0.000 0.685 117 G C -0.775 174.078 174.900 -0.078 0.000 1.298 117 G CA -0.353 44.619 45.100 -0.213 0.000 0.855 117 G HN 0.061 nan 8.290 nan 0.000 0.560 118 T N -0.403 114.098 114.554 -0.088 0.000 2.921 118 T HA 0.538 4.888 4.350 0.001 0.000 0.297 118 T C -0.728 173.962 174.700 -0.017 0.000 1.013 118 T CA -0.533 61.556 62.100 -0.017 0.000 0.990 118 T CB 1.180 70.062 68.868 0.024 0.000 1.023 118 T HN 1.151 nan 8.240 nan 0.000 0.447 119 L N 6.088 127.304 121.223 -0.011 0.000 2.313 119 L HA 0.564 4.905 4.340 0.001 0.000 0.282 119 L C -0.587 176.287 176.870 0.007 0.000 1.092 119 L CA -0.012 54.834 54.840 0.010 0.000 0.831 119 L CB 0.853 42.916 42.059 0.007 0.000 1.159 119 L HN 0.497 nan 8.230 nan 0.000 0.442 120 V N 4.308 124.253 119.914 0.053 0.000 2.384 120 V HA 0.511 4.632 4.120 0.001 0.000 0.287 120 V C -0.051 176.067 176.094 0.040 0.000 1.020 120 V CA -0.497 61.804 62.300 0.002 0.000 0.850 120 V CB 1.776 33.548 31.823 -0.085 0.000 0.987 120 V HN 0.825 nan 8.190 nan 0.000 0.436 121 T N 4.570 119.126 114.554 0.003 0.000 2.833 121 T HA 0.490 4.840 4.350 0.001 0.000 0.297 121 T C -0.446 174.256 174.700 0.004 0.000 1.015 121 T CA -0.392 61.717 62.100 0.015 0.000 0.963 121 T CB 1.424 70.297 68.868 0.008 0.000 0.955 121 T HN 0.293 nan 8.240 nan 0.000 0.449 122 V N 3.992 123.917 119.914 0.018 0.000 2.334 122 V HA 0.808 4.928 4.120 0.001 0.000 0.281 122 V C 0.020 176.122 176.094 0.013 0.000 1.016 122 V CA -0.529 61.778 62.300 0.012 0.000 0.832 122 V CB 0.685 32.524 31.823 0.027 0.000 0.999 122 V HN 1.065 nan 8.190 nan 0.000 0.439 123 S N 2.416 118.120 115.700 0.005 0.000 2.578 123 S HA 0.299 4.769 4.470 0.001 0.000 0.272 123 S C 0.105 174.706 174.600 0.001 0.000 1.145 123 S CA -0.081 58.122 58.200 0.006 0.000 0.835 123 S CB 1.695 64.900 63.200 0.008 0.000 1.104 123 S HN 0.822 nan 8.310 nan 0.000 0.458 124 S N 0.572 116.273 115.700 0.002 0.000 2.859 124 S HA 0.584 5.054 4.470 0.001 0.000 0.245 124 S C 0.640 175.239 174.600 -0.001 0.000 1.008 124 S CA -0.049 58.150 58.200 -0.001 0.000 1.089 124 S CB -0.909 62.291 63.200 -0.000 0.000 0.798 124 S HN 1.270 nan 8.310 nan 0.000 0.477 125 A N 0.000 122.820 122.820 -0.001 0.000 2.254 125 A HA 0.000 4.320 4.320 0.001 0.000 0.244 125 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 125 A CB 0.000 19.001 19.000 0.001 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486