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 1i3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGDSLKLS cEASGDSIGT YVIGWFRQAP GKERIYLATI DATA SEQUENCE GRNLVGPSDF YTRYADSVKG RFAVSRDNAK NTVNLQMNSL KPEDTAVYYc DATA SEQUENCE AAKTTTWGGN DPNNWNYWGQ GTQVTV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.763 176.094 -0.552 0.000 1.182 2 V CA 0.000 61.889 62.300 -0.686 0.000 1.235 2 V CB 0.000 31.345 31.823 -0.796 0.000 1.184 3 Q N 4.667 124.292 119.800 -0.291 0.000 2.293 3 Q HA 0.733 5.073 4.340 -0.000 0.000 0.261 3 Q C -1.262 174.661 176.000 -0.128 0.000 0.960 3 Q CA -0.561 55.146 55.803 -0.160 0.000 0.882 3 Q CB 2.421 31.103 28.738 -0.093 0.000 1.275 3 Q HN 0.648 nan 8.270 nan 0.000 0.445 4 L N 1.878 123.052 121.223 -0.081 0.000 2.342 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 4 L C -0.587 176.270 176.870 -0.022 0.000 1.008 4 L CA -0.943 53.852 54.840 -0.075 0.000 0.818 4 L CB 1.823 43.817 42.059 -0.109 0.000 1.296 4 L HN 0.484 nan 8.230 nan 0.000 0.427 5 Q N 1.733 121.520 119.800 -0.021 0.000 2.263 5 Q HA 0.365 4.705 4.340 -0.000 0.000 0.266 5 Q C -1.478 174.537 176.000 0.025 0.000 1.002 5 Q CA -0.499 55.310 55.803 0.011 0.000 0.790 5 Q CB 1.932 30.675 28.738 0.009 0.000 1.272 5 Q HN 0.487 nan 8.270 nan 0.000 0.435 6 E N 0.986 121.218 120.200 0.053 0.000 2.319 6 E HA 0.740 5.090 4.350 -0.000 0.000 0.268 6 E C -0.742 175.906 176.600 0.080 0.000 1.050 6 E CA -0.225 56.241 56.400 0.109 0.000 0.878 6 E CB 1.433 31.232 29.700 0.166 0.000 1.066 6 E HN 0.635 nan 8.360 nan 0.000 0.406 7 S N -0.308 115.446 115.700 0.090 0.000 2.625 7 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 7 S C 0.543 175.149 174.600 0.010 0.000 1.161 7 S CA -0.469 57.753 58.200 0.037 0.000 0.820 7 S CB 1.547 64.762 63.200 0.026 0.000 1.137 7 S HN 1.010 nan 8.310 nan 0.000 0.470 8 G N -0.488 108.297 108.800 -0.025 0.000 2.176 8 G HA2 0.033 3.993 3.960 -0.000 0.000 0.232 8 G HA3 0.033 3.993 3.960 -0.000 0.000 0.232 8 G C 0.658 175.497 174.900 -0.101 0.000 0.986 8 G CA 0.246 45.307 45.100 -0.065 0.000 0.643 8 G HN 1.458 nan 8.290 nan 0.000 0.522 9 G N -0.784 107.967 108.800 -0.082 0.000 2.494 9 G HA2 0.855 4.815 3.960 -0.000 0.000 0.270 9 G HA3 0.855 4.815 3.960 -0.000 0.000 0.270 9 G C 0.833 175.687 174.900 -0.076 0.000 1.423 9 G CA 0.977 46.015 45.100 -0.104 0.000 1.055 9 G HN 1.981 nan 8.290 nan 0.000 0.536 10 G N -2.246 106.516 108.800 -0.063 0.000 2.373 10 G HA2 0.042 4.002 3.960 -0.000 0.000 0.634 10 G HA3 0.042 4.002 3.960 -0.000 0.000 0.634 10 G C -0.503 174.371 174.900 -0.044 0.000 1.267 10 G CA -0.586 44.487 45.100 -0.044 0.000 1.008 10 G HN 0.814 nan 8.290 nan 0.000 0.497 11 L N 0.127 121.331 121.223 -0.032 0.000 2.499 11 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 11 L C 0.703 177.550 176.870 -0.038 0.000 1.195 11 L CA -0.119 54.705 54.840 -0.027 0.000 0.882 11 L CB 0.816 42.864 42.059 -0.019 0.000 1.133 11 L HN 0.696 nan 8.230 nan 0.000 0.483 12 V N 4.330 124.222 119.914 -0.037 0.000 2.925 12 V HA 0.336 4.456 4.120 -0.000 0.000 0.311 12 V C -0.720 175.356 176.094 -0.030 0.000 1.104 12 V CA -0.551 61.722 62.300 -0.045 0.000 0.954 12 V CB 2.521 34.302 31.823 -0.069 0.000 1.022 12 V HN 0.783 nan 8.190 nan 0.000 0.427 13 Q N 3.445 123.228 119.800 -0.029 0.000 2.256 13 Q HA 0.673 5.013 4.340 -0.000 0.000 0.254 13 Q C 0.214 176.204 176.000 -0.017 0.000 0.916 13 Q CA -0.149 55.642 55.803 -0.020 0.000 0.932 13 Q CB 1.735 30.462 28.738 -0.019 0.000 1.207 13 Q HN 1.045 nan 8.270 nan 0.000 0.426 14 A N 1.607 124.423 122.820 -0.008 0.000 2.561 14 A HA 0.345 4.665 4.320 -0.000 0.000 0.234 14 A C 1.276 178.856 177.584 -0.006 0.000 1.055 14 A CA 0.953 52.988 52.037 -0.002 0.000 0.756 14 A CB -0.480 18.522 19.000 0.003 0.000 0.986 14 A HN 1.046 nan 8.150 nan 0.000 0.505 15 G N 1.442 110.240 108.800 -0.003 0.000 2.299 15 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 15 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 15 G C 0.110 175.001 174.900 -0.015 0.000 1.027 15 G CA 0.445 45.541 45.100 -0.007 0.000 0.619 15 G HN 0.840 nan 8.290 nan 0.000 0.513 16 D N 0.884 121.270 120.400 -0.023 0.000 2.387 16 D HA 0.571 5.211 4.640 -0.000 0.000 0.251 16 D C 0.848 177.117 176.300 -0.052 0.000 1.141 16 D CA 0.684 54.662 54.000 -0.037 0.000 0.987 16 D CB 1.433 42.208 40.800 -0.041 0.000 1.116 16 D HN 0.578 nan 8.370 nan 0.000 0.491 17 S N -0.088 115.570 115.700 -0.070 0.000 2.638 17 S HA 0.691 5.161 4.470 -0.000 0.000 0.298 17 S C -0.689 173.827 174.600 -0.141 0.000 1.111 17 S CA -0.799 57.337 58.200 -0.105 0.000 1.027 17 S CB 1.709 64.851 63.200 -0.096 0.000 1.064 17 S HN 0.320 nan 8.310 nan 0.000 0.525 18 L N 0.931 122.028 121.223 -0.211 0.000 2.455 18 L HA 0.604 4.944 4.340 -0.000 0.000 0.264 18 L C -0.935 175.755 176.870 -0.301 0.000 0.968 18 L CA -0.448 54.249 54.840 -0.239 0.000 0.827 18 L CB 2.115 44.009 42.059 -0.274 0.000 1.317 18 L HN 0.941 nan 8.230 nan 0.000 0.407 19 K N 5.597 125.853 120.400 -0.240 0.000 2.316 19 K HA 0.573 4.893 4.320 -0.000 0.000 0.267 19 K C -1.509 174.946 176.600 -0.242 0.000 1.025 19 K CA -0.507 55.634 56.287 -0.243 0.000 0.896 19 K CB 0.669 33.077 32.500 -0.154 0.000 1.124 19 K HN 0.701 nan 8.250 nan 0.000 0.451 20 L N 2.485 123.499 121.223 -0.349 0.000 2.343 20 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 20 L C -0.117 176.708 176.870 -0.075 0.000 1.056 20 L CA -0.723 53.953 54.840 -0.274 0.000 0.804 20 L CB 1.881 43.628 42.059 -0.519 0.000 1.203 20 L HN 0.624 nan 8.230 nan 0.000 0.440 21 S N 0.630 116.405 115.700 0.124 0.000 2.536 21 S HA 0.426 4.896 4.470 -0.000 0.000 0.298 21 S C -1.130 173.656 174.600 0.309 0.000 1.083 21 S CA -0.544 57.786 58.200 0.217 0.000 0.995 21 S CB 2.012 65.268 63.200 0.093 0.000 1.058 21 S HN 0.692 nan 8.310 nan 0.000 0.488 22 c N 3.267 122.015 118.600 0.247 0.000 2.356 22 c HA 0.558 5.128 4.570 -0.000 0.000 0.324 22 c C -0.244 173.849 174.090 0.007 0.000 1.167 22 c CA -0.478 55.879 56.329 0.047 0.000 1.420 22 c CB -0.636 41.746 42.510 -0.212 0.000 2.036 22 c HN 1.001 nan 8.230 nan 0.000 0.435 23 E N 3.939 124.138 120.200 -0.001 0.000 2.191 23 E HA 0.683 5.033 4.350 -0.000 0.000 0.278 23 E C -0.347 176.229 176.600 -0.040 0.000 0.972 23 E CA -0.258 56.136 56.400 -0.010 0.000 0.804 23 E CB 1.661 31.363 29.700 0.003 0.000 1.110 23 E HN 0.888 nan 8.360 nan 0.000 0.394 24 A N 3.031 125.824 122.820 -0.045 0.000 2.306 24 A HA 0.668 4.988 4.320 -0.000 0.000 0.330 24 A C -0.723 176.828 177.584 -0.054 0.000 1.146 24 A CA -0.480 51.514 52.037 -0.071 0.000 0.827 24 A CB 1.531 20.487 19.000 -0.073 0.000 1.178 24 A HN 0.550 nan 8.150 nan 0.000 0.490 25 S N -1.079 114.575 115.700 -0.076 0.000 2.564 25 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 25 S C 0.740 175.293 174.600 -0.078 0.000 1.124 25 S CA 0.234 58.399 58.200 -0.058 0.000 0.869 25 S CB 1.744 64.915 63.200 -0.048 0.000 1.105 25 S HN 2.357 nan 8.310 nan 0.000 0.472 26 G N 1.249 110.018 108.800 -0.052 0.000 2.284 26 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.247 26 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.247 26 G C -0.257 174.622 174.900 -0.034 0.000 1.012 26 G CA 0.707 45.775 45.100 -0.054 0.000 0.618 26 G HN 0.793 nan 8.290 nan 0.000 0.521 27 D N -1.093 119.297 120.400 -0.017 0.000 2.692 27 D HA 0.541 5.181 4.640 -0.000 0.000 0.290 27 D C -0.475 175.871 176.300 0.076 0.000 1.281 27 D CA 0.253 54.283 54.000 0.049 0.000 0.804 27 D CB 0.690 41.566 40.800 0.127 0.000 1.331 27 D HN 0.122 nan 8.370 nan 0.000 0.432 28 S N 1.130 116.891 115.700 0.101 0.000 2.505 28 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 28 S C 1.300 175.996 174.600 0.161 0.000 1.274 28 S CA -0.478 57.773 58.200 0.085 0.000 1.053 28 S CB 0.878 64.103 63.200 0.042 0.000 0.919 28 S HN 0.454 nan 8.310 nan 0.000 0.490 29 I N 3.979 124.618 120.570 0.114 0.000 2.756 29 I HA -0.011 4.159 4.170 -0.000 0.000 0.262 29 I C 2.038 178.224 176.117 0.115 0.000 1.225 29 I CA 0.892 62.277 61.300 0.141 0.000 1.472 29 I CB -0.798 37.224 38.000 0.037 0.000 1.094 29 I HN 0.803 nan 8.210 nan 0.000 0.454 30 G N -1.137 107.694 108.800 0.051 0.000 2.509 30 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 30 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 30 G C 1.474 176.353 174.900 -0.035 0.000 1.124 30 G CA 1.086 46.191 45.100 0.009 0.000 0.776 30 G HN 0.397 nan 8.290 nan 0.000 0.547 31 T N -0.248 114.242 114.554 -0.107 0.000 3.129 31 T HA 0.222 4.572 4.350 -0.000 0.000 0.251 31 T C -0.338 174.002 174.700 -0.600 0.000 1.117 31 T CA 0.283 62.171 62.100 -0.354 0.000 1.034 31 T CB -0.096 68.477 68.868 -0.490 0.000 0.968 31 T HN 0.250 nan 8.240 nan 0.000 0.526 32 Y N 0.089 120.375 120.300 -0.024 0.000 2.446 32 Y HA 0.541 5.091 4.550 0.000 0.000 0.345 32 Y C -0.026 175.867 175.900 -0.012 0.000 0.984 32 Y CA -1.489 56.599 58.100 -0.019 0.000 1.058 32 Y CB 1.098 39.553 38.460 -0.008 0.000 1.220 32 Y HN -0.278 nan 8.280 nan 0.000 0.455 33 V N 4.725 124.720 119.914 0.134 0.000 2.614 33 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 33 V C -0.224 176.040 176.094 0.283 0.000 1.049 33 V CA -0.103 62.273 62.300 0.126 0.000 1.038 33 V CB 0.434 32.257 31.823 -0.001 0.000 0.980 33 V HN 0.456 nan 8.190 nan 0.000 0.481 34 I N 3.867 124.577 120.570 0.233 0.000 2.404 34 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 34 I C 0.632 176.782 176.117 0.054 0.000 0.992 34 I CA 0.295 61.667 61.300 0.121 0.000 1.149 34 I CB 1.726 39.679 38.000 -0.078 0.000 1.315 34 I HN 0.695 nan 8.210 nan 0.000 0.446 35 G N 3.753 112.325 108.800 -0.382 0.000 2.498 35 G HA2 0.645 4.605 3.960 -0.000 0.000 0.312 35 G HA3 0.645 4.605 3.960 -0.000 0.000 0.312 35 G C -2.141 172.395 174.900 -0.606 0.000 1.230 35 G CA -0.505 44.249 45.100 -0.577 0.000 0.968 35 G HN 0.447 nan 8.290 nan 0.000 0.481 36 W N -0.212 120.900 121.300 -0.312 0.000 2.702 36 W HA 0.727 5.386 4.660 -0.001 0.000 0.331 36 W C -1.102 175.287 176.519 -0.217 0.000 1.049 36 W CA -0.505 56.773 57.345 -0.113 0.000 1.230 36 W CB 2.308 31.732 29.460 -0.062 0.000 1.408 36 W HN 0.305 nan 8.180 nan 0.000 0.492 37 F N 1.602 121.700 119.950 0.247 0.000 2.629 37 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 37 F C -0.080 175.823 175.800 0.173 0.000 1.081 37 F CA -1.498 56.617 58.000 0.191 0.000 0.954 37 F CB 2.073 41.230 39.000 0.263 0.000 1.337 37 F HN 0.245 nan 8.300 nan 0.000 0.474 38 R N 1.206 121.824 120.500 0.196 0.000 2.698 38 R HA 0.660 5.000 4.340 -0.000 0.000 0.275 38 R C -1.936 174.381 176.300 0.030 0.000 1.001 38 R CA -0.960 55.051 56.100 -0.147 0.000 0.896 38 R CB 2.527 32.382 30.300 -0.742 0.000 1.218 38 R HN 0.724 nan 8.270 nan 0.000 0.462 39 Q N 2.442 122.265 119.800 0.039 0.000 2.274 39 Q HA 0.558 4.898 4.340 -0.000 0.000 0.268 39 Q C -1.507 174.518 176.000 0.041 0.000 1.015 39 Q CA -0.661 55.191 55.803 0.082 0.000 0.775 39 Q CB 2.387 31.233 28.738 0.180 0.000 1.256 39 Q HN 0.851 nan 8.270 nan 0.000 0.442 40 A N 4.719 127.555 122.820 0.028 0.000 2.302 40 A HA 0.628 4.948 4.320 -0.000 0.000 0.285 40 A C -2.395 175.207 177.584 0.029 0.000 1.105 40 A CA -1.466 50.587 52.037 0.027 0.000 0.816 40 A CB 0.097 19.111 19.000 0.023 0.000 1.067 40 A HN 0.605 nan 8.150 nan 0.000 0.489 41 P HA 0.161 nan 4.420 nan 0.000 0.260 41 P C 1.076 178.385 177.300 0.016 0.000 1.172 41 P CA 2.198 65.312 63.100 0.022 0.000 0.760 41 P CB 0.418 32.130 31.700 0.020 0.000 0.773 42 G N 2.130 110.937 108.800 0.011 0.000 2.245 42 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 42 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 42 G C 0.283 175.184 174.900 0.001 0.000 0.985 42 G CA 0.808 45.910 45.100 0.003 0.000 0.625 42 G HN 0.731 nan 8.290 nan 0.000 0.536 43 K N 0.971 121.375 120.400 0.007 0.000 2.240 43 K HA 0.663 4.983 4.320 -0.000 0.000 0.237 43 K C 0.573 177.172 176.600 -0.002 0.000 1.027 43 K CA -0.331 55.960 56.287 0.008 0.000 0.937 43 K CB 0.860 33.371 32.500 0.018 0.000 1.171 43 K HN 0.449 nan 8.250 nan 0.000 0.479 44 E N 0.648 120.850 120.200 0.003 0.000 2.314 44 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 44 E C -0.833 175.776 176.600 0.015 0.000 1.093 44 E CA -0.925 55.467 56.400 -0.013 0.000 0.908 44 E CB 0.844 30.547 29.700 0.005 0.000 1.091 44 E HN 0.410 nan 8.360 nan 0.000 0.425 45 R N 1.375 121.859 120.500 -0.025 0.000 2.370 45 R HA 0.286 4.626 4.340 -0.000 0.000 0.309 45 R C -0.251 176.231 176.300 0.304 0.000 1.059 45 R CA -0.016 56.126 56.100 0.070 0.000 0.981 45 R CB 0.203 30.382 30.300 -0.201 0.000 0.972 45 R HN 0.457 nan 8.270 nan 0.000 0.437 46 I N 3.309 124.072 120.570 0.323 0.000 2.412 46 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 46 I C -0.031 176.201 176.117 0.191 0.000 0.987 46 I CA -1.116 60.354 61.300 0.284 0.000 1.180 46 I CB 1.036 39.115 38.000 0.132 0.000 1.340 46 I HN 0.519 nan 8.210 nan 0.000 0.455 47 Y N 5.982 126.210 120.300 -0.121 0.000 2.610 47 Y HA 0.040 4.590 4.550 0.000 0.000 0.332 47 Y C -0.004 175.691 175.900 -0.341 0.000 1.201 47 Y CA 0.349 58.029 58.100 -0.701 0.000 1.465 47 Y CB 0.644 38.866 38.460 -0.396 0.000 1.283 47 Y HN 0.478 nan 8.280 nan 0.000 0.563 48 L N 4.871 125.425 121.223 -1.115 0.000 2.588 48 L HA 0.578 4.918 4.340 -0.000 0.000 0.194 48 L C 0.372 176.763 176.870 -0.800 0.000 1.070 48 L CA 0.967 55.438 54.840 -0.615 0.000 0.852 48 L CB -0.565 41.422 42.059 -0.119 0.000 1.199 48 L HN 0.768 nan 8.230 nan 0.000 0.486 49 A N -2.014 120.237 122.820 -0.949 0.000 2.599 49 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 49 A C -1.109 176.336 177.584 -0.232 0.000 1.101 49 A CA -0.313 51.397 52.037 -0.544 0.000 0.674 49 A CB 1.029 19.894 19.000 -0.226 0.000 1.277 49 A HN -0.076 nan 8.150 nan 0.000 0.419 50 T N 0.833 115.388 114.554 0.002 0.000 2.916 50 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 50 T C -1.162 173.610 174.700 0.120 0.000 1.031 50 T CA -0.093 62.151 62.100 0.240 0.000 0.993 50 T CB 1.237 70.404 68.868 0.499 0.000 1.045 50 T HN 0.793 nan 8.240 nan 0.000 0.454 51 I N 2.274 122.950 120.570 0.176 0.000 2.447 51 I HA 0.659 4.829 4.170 -0.000 0.000 0.287 51 I C 0.545 176.776 176.117 0.189 0.000 1.023 51 I CA -0.402 60.977 61.300 0.132 0.000 1.083 51 I CB 0.922 38.952 38.000 0.050 0.000 1.245 51 I HN 0.761 nan 8.210 nan 0.000 0.434 52 G N 5.494 114.489 108.800 0.326 0.000 2.599 52 G HA2 0.230 4.190 3.960 -0.000 0.000 0.264 52 G HA3 0.230 4.190 3.960 -0.000 0.000 0.264 52 G C 0.458 175.447 174.900 0.148 0.000 1.200 52 G CA -0.465 44.796 45.100 0.267 0.000 0.896 52 G HN 0.781 nan 8.290 nan 0.000 0.536 53 R N -0.234 120.334 120.500 0.113 0.000 2.090 53 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 53 R C 0.507 176.974 176.300 0.278 0.000 1.110 53 R CA 0.701 56.858 56.100 0.095 0.000 0.973 53 R CB -0.033 30.287 30.300 0.033 0.000 0.869 53 R HN 0.441 nan 8.270 nan 0.000 0.440 54 N N -0.099 118.773 118.700 0.285 0.000 2.592 54 N HA 0.237 4.977 4.740 -0.000 0.000 0.292 54 N C -0.718 174.963 175.510 0.285 0.000 1.260 54 N CA -0.619 52.596 53.050 0.274 0.000 0.910 54 N CB 0.907 39.470 38.487 0.127 0.000 1.257 54 N HN -0.180 nan 8.380 nan 0.000 0.569 55 L N 0.422 121.704 121.223 0.100 0.000 2.439 55 L HA 0.270 4.610 4.340 -0.000 0.000 0.259 55 L C 1.327 178.240 176.870 0.072 0.000 1.129 55 L CA -0.130 54.715 54.840 0.008 0.000 0.803 55 L CB 0.819 42.813 42.059 -0.107 0.000 1.161 55 L HN 0.536 nan 8.230 nan 0.000 0.462 56 V N -2.482 117.470 119.914 0.062 0.000 3.432 56 V HA 0.804 4.924 4.120 -0.000 0.000 0.298 56 V C 0.377 176.493 176.094 0.037 0.000 1.464 56 V CA 0.522 62.873 62.300 0.084 0.000 1.046 56 V CB 0.078 31.978 31.823 0.127 0.000 0.887 56 V HN 0.800 nan 8.190 nan 0.000 0.441 57 G N 0.393 109.193 108.800 -0.000 0.000 2.561 57 G HA2 0.490 4.450 3.960 -0.000 0.000 0.310 57 G HA3 0.490 4.450 3.960 -0.000 0.000 0.310 57 G C -2.461 172.413 174.900 -0.043 0.000 1.292 57 G CA 0.213 45.305 45.100 -0.012 0.000 0.811 57 G HN -0.082 nan 8.290 nan 0.000 0.482 58 P HA 0.046 nan 4.420 nan 0.000 0.220 58 P C 1.136 178.384 177.300 -0.086 0.000 1.148 58 P CA 1.565 64.633 63.100 -0.052 0.000 0.803 58 P CB 0.451 32.132 31.700 -0.032 0.000 0.782 59 S N -1.642 114.003 115.700 -0.092 0.000 2.741 59 S HA 0.092 4.562 4.470 -0.000 0.000 0.245 59 S C 0.419 174.900 174.600 -0.199 0.000 1.083 59 S CA -0.211 57.913 58.200 -0.127 0.000 0.873 59 S CB 0.015 63.178 63.200 -0.062 0.000 0.814 59 S HN 0.110 nan 8.310 nan 0.000 0.476 60 D N 1.513 121.840 120.400 -0.121 0.000 2.345 60 D HA 0.389 5.029 4.640 -0.000 0.000 0.247 60 D C -0.520 175.711 176.300 -0.115 0.000 1.108 60 D CA 0.177 54.133 54.000 -0.073 0.000 0.894 60 D CB 0.436 41.246 40.800 0.016 0.000 1.203 60 D HN 0.090 nan 8.370 nan 0.000 0.430 61 F N 0.521 120.511 119.950 0.067 0.000 2.368 61 F HA 0.183 4.711 4.527 0.000 0.000 0.315 61 F C 0.685 176.547 175.800 0.103 0.000 1.145 61 F CA -1.023 57.034 58.000 0.096 0.000 1.095 61 F CB 0.451 39.511 39.000 0.100 0.000 1.286 61 F HN 0.248 nan 8.300 nan 0.000 0.530 62 Y N 1.494 121.954 120.300 0.266 0.000 2.511 62 Y HA 0.373 4.922 4.550 -0.000 0.000 0.332 62 Y C 0.136 176.123 175.900 0.145 0.000 1.177 62 Y CA -0.278 57.918 58.100 0.161 0.000 1.422 62 Y CB 0.261 38.797 38.460 0.127 0.000 1.271 62 Y HN 0.610 nan 8.280 nan 0.000 0.550 63 T N 5.114 119.218 114.554 -0.750 0.000 2.883 63 T HA 0.657 5.007 4.350 -0.000 0.000 0.301 63 T C -1.216 173.048 174.700 -0.727 0.000 1.158 63 T CA -1.221 60.552 62.100 -0.545 0.000 1.007 63 T CB 2.096 70.829 68.868 -0.225 0.000 1.186 63 T HN 0.875 nan 8.240 nan 0.000 0.499 64 R N 0.622 120.808 120.500 -0.524 0.000 2.643 64 R HA 0.611 4.951 4.340 -0.000 0.000 0.269 64 R C -2.082 174.016 176.300 -0.337 0.000 1.037 64 R CA -0.781 55.176 56.100 -0.238 0.000 0.894 64 R CB 1.729 32.070 30.300 0.068 0.000 1.238 64 R HN 0.786 nan 8.270 nan 0.000 0.459 65 Y N 0.629 121.003 120.300 0.124 0.000 2.512 65 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 65 Y C 0.188 176.172 175.900 0.140 0.000 0.990 65 Y CA -0.753 57.395 58.100 0.079 0.000 1.033 65 Y CB 2.316 40.785 38.460 0.016 0.000 1.259 65 Y HN 0.749 nan 8.280 nan 0.000 0.461 66 A N 1.060 124.027 122.820 0.244 0.000 2.386 66 A HA 0.163 4.483 4.320 -0.000 0.000 0.248 66 A C 0.726 178.377 177.584 0.112 0.000 1.082 66 A CA -0.251 51.916 52.037 0.218 0.000 0.789 66 A CB 0.155 19.233 19.000 0.131 0.000 1.025 66 A HN 0.889 nan 8.150 nan 0.000 0.490 67 D N 0.919 121.370 120.400 0.085 0.000 2.178 67 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 67 D C 2.276 178.560 176.300 -0.026 0.000 0.980 67 D CA 1.864 55.884 54.000 0.033 0.000 0.842 67 D CB -0.281 40.539 40.800 0.033 0.000 0.948 67 D HN 0.687 nan 8.370 nan 0.000 0.472 68 S N 0.362 116.038 115.700 -0.039 0.000 2.400 68 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 68 S C 1.947 176.418 174.600 -0.216 0.000 1.025 68 S CA 1.576 59.715 58.200 -0.101 0.000 0.993 68 S CB -0.341 62.806 63.200 -0.089 0.000 0.808 68 S HN 0.253 nan 8.310 nan 0.000 0.478 69 V N -2.874 116.883 119.914 -0.261 0.000 3.398 69 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 69 V C 0.431 176.339 176.094 -0.310 0.000 1.496 69 V CA -0.578 61.436 62.300 -0.477 0.000 1.044 69 V CB -0.721 30.544 31.823 -0.930 0.000 0.880 69 V HN 0.323 nan 8.190 nan 0.000 0.443 70 K N 1.851 122.150 120.400 -0.169 0.000 2.466 70 K HA 0.317 4.637 4.320 -0.000 0.000 0.278 70 K C 1.351 177.814 176.600 -0.230 0.000 1.048 70 K CA 1.424 57.592 56.287 -0.198 0.000 1.088 70 K CB -0.101 32.372 32.500 -0.046 0.000 0.884 70 K HN 0.901 nan 8.250 nan 0.000 0.478 71 G N 3.717 112.323 108.800 -0.324 0.000 2.217 71 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 71 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 71 G C 0.900 175.711 174.900 -0.150 0.000 0.990 71 G CA 0.488 45.464 45.100 -0.206 0.000 0.627 71 G HN 0.702 nan 8.290 nan 0.000 0.522 72 R N -1.355 119.056 120.500 -0.148 0.000 2.287 72 R HA 0.492 4.832 4.340 -0.000 0.000 0.197 72 R C 0.025 176.477 176.300 0.254 0.000 0.900 72 R CA 0.095 56.188 56.100 -0.011 0.000 1.052 72 R CB 0.236 30.487 30.300 -0.082 0.000 1.117 72 R HN 0.169 nan 8.270 nan 0.000 0.568 73 F N 0.272 120.103 119.950 -0.199 0.000 2.492 73 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 73 F C -0.246 175.430 175.800 -0.206 0.000 1.079 73 F CA -2.190 55.715 58.000 -0.159 0.000 0.967 73 F CB 1.923 40.879 39.000 -0.073 0.000 1.169 73 F HN -0.072 nan 8.300 nan 0.000 0.472 74 A N 2.430 125.301 122.820 0.085 0.000 2.375 74 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 74 A C -1.560 176.130 177.584 0.176 0.000 1.066 74 A CA -0.720 51.400 52.037 0.138 0.000 0.722 74 A CB 1.439 20.456 19.000 0.030 0.000 1.206 74 A HN 0.588 nan 8.150 nan 0.000 0.435 75 V N 3.087 123.202 119.914 0.335 0.000 2.539 75 V HA 0.830 4.950 4.120 -0.000 0.000 0.292 75 V C 0.108 176.297 176.094 0.158 0.000 1.045 75 V CA 0.529 62.933 62.300 0.174 0.000 0.945 75 V CB 1.738 33.651 31.823 0.150 0.000 0.993 75 V HN 1.472 nan 8.190 nan 0.000 0.464 76 S N 6.375 122.153 115.700 0.131 0.000 2.588 76 S HA 0.720 5.190 4.470 -0.000 0.000 0.275 76 S C -0.877 173.765 174.600 0.071 0.000 1.130 76 S CA -0.966 57.303 58.200 0.116 0.000 0.855 76 S CB 1.968 65.229 63.200 0.101 0.000 1.116 76 S HN 0.970 nan 8.310 nan 0.000 0.472 77 R N 0.362 120.873 120.500 0.019 0.000 2.561 77 R HA 0.519 4.859 4.340 -0.000 0.000 0.297 77 R C -2.012 174.286 176.300 -0.004 0.000 0.969 77 R CA -0.348 55.685 56.100 -0.111 0.000 0.879 77 R CB 1.443 31.402 30.300 -0.570 0.000 1.178 77 R HN 0.754 nan 8.270 nan 0.000 0.445 78 D N 3.196 123.598 120.400 0.005 0.000 2.400 78 D HA 0.187 4.827 4.640 -0.000 0.000 0.272 78 D C -0.134 176.185 176.300 0.030 0.000 1.220 78 D CA -0.407 53.622 54.000 0.047 0.000 0.897 78 D CB 0.761 41.591 40.800 0.050 0.000 1.134 78 D HN 0.518 nan 8.370 nan 0.000 0.507 79 N N 1.387 120.108 118.700 0.035 0.000 2.149 79 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 79 N C 1.731 177.266 175.510 0.041 0.000 1.019 79 N CA 1.219 54.288 53.050 0.033 0.000 0.857 79 N CB -0.042 38.479 38.487 0.057 0.000 0.997 79 N HN 0.494 nan 8.380 nan 0.000 0.426 80 A N 0.887 123.738 122.820 0.052 0.000 1.978 80 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 80 A C 1.790 179.393 177.584 0.031 0.000 1.170 80 A CA 1.408 53.470 52.037 0.042 0.000 0.636 80 A CB -0.190 18.837 19.000 0.045 0.000 0.810 80 A HN 0.263 nan 8.150 nan 0.000 0.448 81 K N -1.345 119.074 120.400 0.030 0.000 2.399 81 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 81 K C -0.040 176.571 176.600 0.019 0.000 1.023 81 K CA -0.005 56.297 56.287 0.024 0.000 1.127 81 K CB 0.232 32.747 32.500 0.025 0.000 0.856 81 K HN 0.359 nan 8.250 nan 0.000 0.514 82 N N 1.624 120.336 118.700 0.019 0.000 2.721 82 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 82 N C -1.455 174.059 175.510 0.007 0.000 1.072 82 N CA 1.133 54.191 53.050 0.013 0.000 0.710 82 N CB -0.840 37.653 38.487 0.009 0.000 0.993 82 N HN 0.143 nan 8.380 nan 0.000 0.547 83 T N -1.298 113.264 114.554 0.013 0.000 2.906 83 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 83 T C -0.519 174.199 174.700 0.030 0.000 1.061 83 T CA -0.541 61.573 62.100 0.023 0.000 1.000 83 T CB 2.654 71.544 68.868 0.037 0.000 1.103 83 T HN -0.143 nan 8.240 nan 0.000 0.486 84 V N 3.199 123.151 119.914 0.063 0.000 2.588 84 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 84 V C -0.737 175.520 176.094 0.272 0.000 1.042 84 V CA -0.909 61.460 62.300 0.114 0.000 0.877 84 V CB 2.068 33.931 31.823 0.067 0.000 0.996 84 V HN 0.801 nan 8.190 nan 0.000 0.425 85 N N 3.160 122.000 118.700 0.235 0.000 2.432 85 N HA 0.677 5.417 4.740 -0.000 0.000 0.292 85 N C -1.412 174.121 175.510 0.039 0.000 1.193 85 N CA -0.561 52.594 53.050 0.174 0.000 0.878 85 N CB 2.786 41.301 38.487 0.047 0.000 1.252 85 N HN 0.458 nan 8.380 nan 0.000 0.520 86 L N 1.787 122.816 121.223 -0.324 0.000 2.457 86 L HA 0.251 4.591 4.340 -0.000 0.000 0.266 86 L C -0.865 175.688 176.870 -0.529 0.000 0.979 86 L CA -0.523 53.941 54.840 -0.626 0.000 0.857 86 L CB 1.406 42.528 42.059 -1.561 0.000 1.213 86 L HN 0.429 nan 8.230 nan 0.000 0.418 87 Q N 5.057 124.655 119.800 -0.336 0.000 2.337 87 Q HA 0.509 4.849 4.340 -0.000 0.000 0.255 87 Q C -1.260 174.487 176.000 -0.421 0.000 0.997 87 Q CA 0.394 56.014 55.803 -0.305 0.000 0.925 87 Q CB 0.794 29.437 28.738 -0.158 0.000 1.212 87 Q HN 0.650 nan 8.270 nan 0.000 0.436 88 M N 4.112 123.366 119.600 -0.577 0.000 2.129 88 M HA 0.445 4.925 4.480 -0.000 0.000 0.348 88 M C -0.550 175.577 176.300 -0.288 0.000 1.116 88 M CA -0.602 54.230 55.300 -0.780 0.000 1.022 88 M CB 1.209 33.095 32.600 -1.190 0.000 1.599 88 M HN 0.490 nan 8.290 nan 0.000 0.449 89 N N 0.745 119.423 118.700 -0.038 0.000 2.459 89 N HA 0.346 5.086 4.740 -0.000 0.000 0.288 89 N C -0.305 175.245 175.510 0.066 0.000 1.186 89 N CA -0.321 52.732 53.050 0.005 0.000 0.917 89 N CB 1.739 40.231 38.487 0.009 0.000 1.219 89 N HN 0.673 nan 8.380 nan 0.000 0.525 90 S N -0.017 115.696 115.700 0.021 0.000 3.447 90 S HA -0.177 4.293 4.470 -0.000 0.000 0.371 90 S C 0.344 174.974 174.600 0.051 0.000 0.951 90 S CA 0.177 58.392 58.200 0.025 0.000 1.269 90 S CB -1.575 61.638 63.200 0.021 0.000 0.919 90 S HN 0.364 nan 8.310 nan 0.000 0.516 91 L N 1.079 122.325 121.223 0.038 0.000 2.461 91 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 91 L C 0.734 177.629 176.870 0.041 0.000 1.197 91 L CA 0.442 55.315 54.840 0.055 0.000 0.836 91 L CB 0.356 42.416 42.059 0.001 0.000 1.105 91 L HN 0.489 nan 8.230 nan 0.000 0.477 92 K N 1.836 122.270 120.400 0.057 0.000 2.533 92 K HA 0.426 4.746 4.320 -0.000 0.000 0.272 92 K C -2.526 174.103 176.600 0.048 0.000 0.985 92 K CA -1.648 54.663 56.287 0.040 0.000 0.876 92 K CB 2.011 34.530 32.500 0.032 0.000 1.452 92 K HN 0.061 nan 8.250 nan 0.000 0.439 93 P HA -0.238 nan 4.420 nan 0.000 0.219 93 P C 0.282 177.612 177.300 0.050 0.000 1.145 93 P CA 1.511 64.633 63.100 0.038 0.000 0.813 93 P CB 0.218 31.933 31.700 0.026 0.000 0.771 94 E N -0.247 119.983 120.200 0.050 0.000 2.274 94 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 94 E C 1.569 178.220 176.600 0.085 0.000 0.996 94 E CA 0.805 57.236 56.400 0.052 0.000 0.840 94 E CB -0.725 28.996 29.700 0.035 0.000 0.772 94 E HN 0.345 nan 8.360 nan 0.000 0.491 95 D N 0.062 120.537 120.400 0.124 0.000 2.355 95 D HA -0.021 4.619 4.640 -0.000 0.000 0.218 95 D C -0.056 176.399 176.300 0.258 0.000 1.004 95 D CA 0.420 54.556 54.000 0.226 0.000 0.880 95 D CB -0.020 40.941 40.800 0.267 0.000 0.911 95 D HN 0.039 nan 8.370 nan 0.000 0.528 96 T N 1.581 116.229 114.554 0.157 0.000 2.829 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.293 96 T C 0.248 175.037 174.700 0.148 0.000 0.970 96 T CA 0.160 62.346 62.100 0.145 0.000 1.168 96 T CB 0.664 69.581 68.868 0.081 0.000 0.911 96 T HN 0.204 nan 8.240 nan 0.000 0.535 97 A N 2.641 125.580 122.820 0.198 0.000 2.481 97 A HA 0.510 4.830 4.320 -0.000 0.000 0.295 97 A C -0.669 177.001 177.584 0.144 0.000 0.986 97 A CA -0.814 51.283 52.037 0.101 0.000 0.617 97 A CB 0.312 19.296 19.000 -0.027 0.000 1.364 97 A HN 1.070 nan 8.150 nan 0.000 0.452 98 V N -0.738 119.193 119.914 0.029 0.000 2.432 98 V HA 0.706 4.826 4.120 -0.000 0.000 0.271 98 V C -0.688 175.335 176.094 -0.118 0.000 1.046 98 V CA -0.381 61.898 62.300 -0.035 0.000 0.945 98 V CB -0.050 31.674 31.823 -0.164 0.000 0.992 98 V HN 0.727 nan 8.190 nan 0.000 0.471 99 Y N 4.562 124.789 120.300 -0.122 0.000 2.334 99 Y HA 0.731 5.281 4.550 -0.000 0.000 0.328 99 Y C -0.186 175.717 175.900 0.007 0.000 1.130 99 Y CA -0.562 57.583 58.100 0.076 0.000 1.163 99 Y CB 1.478 40.020 38.460 0.136 0.000 1.207 99 Y HN 0.685 nan 8.280 nan 0.000 0.471 100 Y N 0.718 121.282 120.300 0.440 0.000 2.576 100 Y HA 0.615 5.165 4.550 -0.000 0.000 0.346 100 Y C -0.276 175.721 175.900 0.162 0.000 1.018 100 Y CA -1.444 56.851 58.100 0.325 0.000 1.050 100 Y CB 1.659 40.336 38.460 0.362 0.000 1.280 100 Y HN 0.710 nan 8.280 nan 0.000 0.474 101 c N 0.417 118.997 118.600 -0.033 0.000 2.561 101 c HA 1.043 5.613 4.570 -0.000 0.000 0.319 101 c C -0.272 173.532 174.090 -0.478 0.000 1.198 101 c CA -0.689 55.254 56.329 -0.645 0.000 1.665 101 c CB 0.506 42.293 42.510 -1.205 0.000 2.258 101 c HN 1.069 nan 8.230 nan 0.000 0.493 102 A N 1.556 123.922 122.820 -0.756 0.000 2.532 102 A HA 1.065 5.385 4.320 -0.000 0.000 0.290 102 A C -0.604 176.757 177.584 -0.372 0.000 1.143 102 A CA -0.102 51.409 52.037 -0.877 0.000 0.728 102 A CB 1.390 19.191 19.000 -1.999 0.000 1.317 102 A HN 2.529 nan 8.150 nan 0.000 0.414 103 A N 0.295 123.075 122.820 -0.068 0.000 2.539 103 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 103 A C -0.680 177.038 177.584 0.224 0.000 1.073 103 A CA -0.160 51.996 52.037 0.199 0.000 0.700 103 A CB 1.381 20.333 19.000 -0.080 0.000 1.296 103 A HN 1.448 nan 8.150 nan 0.000 0.405 104 K N -1.495 119.002 120.400 0.162 0.000 2.617 104 K HA 0.636 4.956 4.320 -0.000 0.000 0.293 104 K C -0.189 176.422 176.600 0.018 0.000 1.034 104 K CA -0.046 56.216 56.287 -0.041 0.000 0.884 104 K CB 1.072 33.249 32.500 -0.538 0.000 1.541 104 K HN 0.696 nan 8.250 nan 0.000 0.409 105 T N -3.097 111.409 114.554 -0.080 0.000 3.003 105 T HA 0.084 4.434 4.350 -0.000 0.000 0.261 105 T C 0.616 175.216 174.700 -0.166 0.000 1.003 105 T CA 0.431 62.463 62.100 -0.113 0.000 0.917 105 T CB -0.212 68.591 68.868 -0.109 0.000 1.084 105 T HN 0.708 nan 8.240 nan 0.000 0.522 106 T N 1.484 115.875 114.554 -0.272 0.000 2.860 106 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 106 T C 1.077 175.569 174.700 -0.346 0.000 1.045 106 T CA 0.187 62.106 62.100 -0.300 0.000 1.071 106 T CB 1.129 69.642 68.868 -0.592 0.000 0.985 106 T HN 0.283 nan 8.240 nan 0.000 0.537 107 T N -1.228 113.227 114.554 -0.164 0.000 3.223 107 T HA 0.320 4.670 4.350 -0.000 0.000 0.259 107 T C 0.132 174.797 174.700 -0.057 0.000 1.015 107 T CA -0.985 61.030 62.100 -0.142 0.000 0.908 107 T CB -0.707 68.119 68.868 -0.070 0.000 1.054 107 T HN 0.831 nan 8.240 nan 0.000 0.567 108 W N -1.756 119.432 121.300 -0.187 0.000 3.025 108 W HA 0.511 5.171 4.660 0.000 0.000 0.343 108 W C 0.618 177.035 176.519 -0.170 0.000 1.246 108 W CA -1.272 55.983 57.345 -0.149 0.000 1.178 108 W CB 0.510 29.901 29.460 -0.115 0.000 1.463 108 W HN 0.478 nan 8.180 nan 0.000 0.578 109 G N 0.196 109.031 108.800 0.058 0.000 2.179 109 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 109 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 109 G C 0.961 175.754 174.900 -0.180 0.000 1.010 109 G CA 0.863 45.921 45.100 -0.069 0.000 0.736 109 G HN 1.435 nan 8.290 nan 0.000 0.513 110 G N 0.320 109.037 108.800 -0.138 0.000 2.450 110 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 110 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 110 G C 1.456 176.542 174.900 0.309 0.000 1.130 110 G CA 1.570 46.786 45.100 0.192 0.000 0.760 110 G HN 0.594 nan 8.290 nan 0.000 0.557 111 N N 0.423 119.033 118.700 -0.150 0.000 2.166 111 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 111 N C 0.673 176.376 175.510 0.321 0.000 1.019 111 N CA 0.832 53.793 53.050 -0.148 0.000 0.856 111 N CB -0.037 38.348 38.487 -0.170 0.000 0.993 111 N HN 0.183 nan 8.380 nan 0.000 0.426 112 D N 0.253 120.845 120.400 0.320 0.000 2.325 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.251 112 D C -1.604 175.005 176.300 0.515 0.000 1.196 112 D CA -2.100 52.106 54.000 0.344 0.000 0.866 112 D CB 1.246 42.173 40.800 0.212 0.000 1.101 112 D HN 0.127 nan 8.370 nan 0.000 0.476 113 P HA -0.130 nan 4.420 nan 0.000 0.220 113 P C 0.560 178.118 177.300 0.431 0.000 1.148 113 P CA 0.910 64.223 63.100 0.356 0.000 0.803 113 P CB 0.297 31.995 31.700 -0.003 0.000 0.782 114 N N -0.338 118.510 118.700 0.247 0.000 2.520 114 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 114 N C 1.332 176.919 175.510 0.128 0.000 1.068 114 N CA 0.141 53.288 53.050 0.162 0.000 0.911 114 N CB -0.307 38.237 38.487 0.094 0.000 0.961 114 N HN 0.146 nan 8.380 nan 0.000 0.446 115 N N -0.338 118.426 118.700 0.106 0.000 2.422 115 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 115 N C -0.616 174.683 175.510 -0.351 0.000 1.080 115 N CA 0.424 53.362 53.050 -0.187 0.000 0.893 115 N CB 0.208 38.436 38.487 -0.432 0.000 0.973 115 N HN 0.201 nan 8.380 nan 0.000 0.456 116 W N 1.543 122.751 121.300 -0.155 0.000 2.315 116 W HA 0.340 5.001 4.660 0.000 0.000 0.316 116 W C 1.457 177.801 176.519 -0.292 0.000 1.211 116 W CA -0.777 56.378 57.345 -0.318 0.000 1.201 116 W CB 0.327 29.392 29.460 -0.659 0.000 1.184 116 W HN -0.052 nan 8.180 nan 0.000 0.544 117 N N 0.928 119.509 118.700 -0.200 0.000 2.132 117 N HA -0.095 4.645 4.740 -0.000 0.000 0.187 117 N C -0.597 174.518 175.510 -0.659 0.000 1.038 117 N CA 0.846 53.622 53.050 -0.458 0.000 0.846 117 N CB -0.137 38.019 38.487 -0.551 0.000 1.012 117 N HN 0.270 nan 8.380 nan 0.000 0.429 118 Y N -1.312 118.901 120.300 -0.145 0.000 2.485 118 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 118 Y C -0.982 174.750 175.900 -0.280 0.000 0.998 118 Y CA -1.155 56.876 58.100 -0.115 0.000 1.059 118 Y CB 1.128 39.488 38.460 -0.166 0.000 1.234 118 Y HN -0.020 nan 8.280 nan 0.000 0.461 119 W N 0.008 121.330 121.300 0.037 0.000 2.950 119 W HA 0.685 5.346 4.660 0.000 0.000 0.340 119 W C 0.151 176.675 176.519 0.007 0.000 1.139 119 W CA -1.181 56.140 57.345 -0.040 0.000 1.188 119 W CB 1.608 30.990 29.460 -0.130 0.000 1.426 119 W HN 0.718 nan 8.180 nan 0.000 0.531 120 G N 0.682 109.651 108.800 0.281 0.000 2.580 120 G HA2 0.175 4.135 3.960 -0.000 0.000 0.278 120 G HA3 0.175 4.135 3.960 -0.000 0.000 0.278 120 G C 0.363 175.436 174.900 0.289 0.000 1.212 120 G CA -0.317 44.900 45.100 0.195 0.000 0.939 120 G HN 0.446 nan 8.290 nan 0.000 0.513 121 Q N -0.408 119.502 119.800 0.182 0.000 2.297 121 Q HA 0.145 4.485 4.340 -0.000 0.000 0.204 121 Q C 1.349 177.445 176.000 0.161 0.000 0.962 121 Q CA 1.125 57.033 55.803 0.175 0.000 0.879 121 Q CB -0.118 28.673 28.738 0.088 0.000 0.947 121 Q HN 1.172 nan 8.270 nan 0.000 0.462 122 G N -0.119 108.701 108.800 0.034 0.000 2.629 122 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 122 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 122 G C -0.843 173.947 174.900 -0.185 0.000 1.232 122 G CA -0.430 44.447 45.100 -0.371 0.000 0.803 122 G HN 0.040 nan 8.290 nan 0.000 0.638 123 T N 1.041 115.499 114.554 -0.162 0.000 2.928 123 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 123 T C -0.028 174.665 174.700 -0.011 0.000 1.000 123 T CA -0.452 61.623 62.100 -0.043 0.000 0.989 123 T CB 1.834 70.712 68.868 0.017 0.000 1.005 123 T HN 0.871 nan 8.240 nan 0.000 0.442 124 Q N 2.234 122.028 119.800 -0.011 0.000 2.314 124 Q HA 0.496 4.836 4.340 -0.000 0.000 0.258 124 Q C -1.225 174.794 176.000 0.033 0.000 0.954 124 Q CA -0.141 55.677 55.803 0.025 0.000 0.890 124 Q CB 0.636 29.379 28.738 0.009 0.000 1.210 124 Q HN 0.489 nan 8.270 nan 0.000 0.410 125 V N 4.396 124.362 119.914 0.086 0.000 2.443 125 V HA 0.464 4.584 4.120 -0.000 0.000 0.293 125 V C -0.761 175.367 176.094 0.056 0.000 1.021 125 V CA -0.657 61.656 62.300 0.021 0.000 0.848 125 V CB 1.975 33.747 31.823 -0.084 0.000 0.998 125 V HN 0.903 nan 8.190 nan 0.000 0.424 126 T N 4.540 119.103 114.554 0.015 0.000 2.824 126 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 126 T C -0.510 174.195 174.700 0.007 0.000 0.993 126 T CA -0.320 61.794 62.100 0.023 0.000 0.967 126 T CB 1.925 70.802 68.868 0.015 0.000 0.960 126 T HN 0.515 nan 8.240 nan 0.000 0.441 127 V N 0.000 119.925 119.914 0.019 0.000 2.409 127 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 127 V CA 0.000 62.306 62.300 0.009 0.000 1.235 127 V CB 0.000 31.832 31.823 0.015 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556