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 1a73_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.544 177.584 -0.067 0.000 1.274 2 A CA 0.000 51.796 52.037 -0.401 0.000 0.836 2 A CB 0.000 18.860 19.000 -0.233 0.000 0.831 3 L N 0.807 122.022 121.223 -0.014 0.000 2.269 3 L HA 0.210 4.550 4.340 -0.000 0.000 0.200 3 L C 1.878 178.758 176.870 0.017 0.000 1.069 3 L CA 2.565 57.426 54.840 0.036 0.000 0.804 3 L CB -0.869 41.221 42.059 0.052 0.000 0.987 3 L HN 1.007 nan 8.230 nan 0.000 0.468 4 T N -3.377 111.178 114.554 0.001 0.000 2.828 4 T HA 0.037 4.387 4.350 -0.000 0.000 0.290 4 T C 1.089 175.778 174.700 -0.018 0.000 1.019 4 T CA -0.047 62.050 62.100 -0.005 0.000 1.031 4 T CB 0.755 69.619 68.868 -0.006 0.000 1.001 4 T HN 0.090 nan 8.240 nan 0.000 0.531 5 N N 0.706 119.394 118.700 -0.020 0.000 2.120 5 N HA -0.048 4.691 4.740 -0.000 0.000 0.188 5 N C 2.171 177.655 175.510 -0.042 0.000 1.024 5 N CA 1.571 54.602 53.050 -0.033 0.000 0.852 5 N CB -0.562 37.908 38.487 -0.027 0.000 1.003 5 N HN 0.794 nan 8.380 nan 0.000 0.424 6 A N 0.180 122.981 122.820 -0.033 0.000 1.933 6 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 6 A C 2.047 179.608 177.584 -0.039 0.000 1.175 6 A CA 1.326 53.343 52.037 -0.034 0.000 0.628 6 A CB -0.536 18.451 19.000 -0.023 0.000 0.814 6 A HN 0.429 nan 8.150 nan 0.000 0.444 7 Q N -0.818 118.960 119.800 -0.037 0.000 2.119 7 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 7 Q C 1.880 177.843 176.000 -0.063 0.000 0.972 7 Q CA 1.031 56.809 55.803 -0.041 0.000 0.847 7 Q CB -0.172 28.541 28.738 -0.041 0.000 0.903 7 Q HN 0.581 nan 8.270 nan 0.000 0.433 8 I N 0.624 121.147 120.570 -0.079 0.000 2.252 8 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 8 I C 2.165 178.185 176.117 -0.161 0.000 1.102 8 I CA 1.319 62.539 61.300 -0.133 0.000 1.385 8 I CB -1.103 36.821 38.000 -0.126 0.000 1.064 8 I HN 0.271 nan 8.210 nan 0.000 0.414 9 L N 0.558 121.710 121.223 -0.119 0.000 2.046 9 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 9 L C 2.731 179.543 176.870 -0.098 0.000 1.077 9 L CA 1.458 56.229 54.840 -0.116 0.000 0.747 9 L CB -0.751 41.257 42.059 -0.084 0.000 0.896 9 L HN 0.196 nan 8.230 nan 0.000 0.432 10 A N -0.374 122.405 122.820 -0.069 0.000 1.933 10 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 10 A C 2.309 179.876 177.584 -0.028 0.000 1.175 10 A CA 1.586 53.600 52.037 -0.038 0.000 0.628 10 A CB -0.645 18.343 19.000 -0.019 0.000 0.814 10 A HN 0.220 nan 8.150 nan 0.000 0.444 11 V N 0.147 120.023 119.914 -0.065 0.000 2.307 11 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 11 V C 2.399 178.429 176.094 -0.108 0.000 1.045 11 V CA 1.916 64.182 62.300 -0.056 0.000 1.024 11 V CB -0.662 31.020 31.823 -0.236 0.000 0.651 11 V HN 0.572 nan 8.190 nan 0.000 0.449 12 I N 0.159 120.595 120.570 -0.224 0.000 2.226 12 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 12 I C 2.272 178.341 176.117 -0.079 0.000 1.100 12 I CA 1.554 62.699 61.300 -0.257 0.000 1.374 12 I CB -0.470 37.340 38.000 -0.315 0.000 1.057 12 I HN 0.314 nan 8.210 nan 0.000 0.413 13 D N 0.510 120.873 120.400 -0.062 0.000 2.117 13 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 13 D C 2.417 178.722 176.300 0.008 0.000 0.982 13 D CA 1.865 55.848 54.000 -0.030 0.000 0.828 13 D CB -0.181 40.597 40.800 -0.037 0.000 0.967 13 D HN 0.348 nan 8.370 nan 0.000 0.464 14 S N -0.763 114.966 115.700 0.049 0.000 2.406 14 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 14 S C 2.009 176.664 174.600 0.092 0.000 1.020 14 S CA 0.434 58.688 58.200 0.089 0.000 0.965 14 S CB -0.863 62.430 63.200 0.155 0.000 0.798 14 S HN 0.481 nan 8.310 nan 0.000 0.488 15 W N 2.492 123.674 121.300 -0.197 0.000 2.379 15 W HA -0.013 4.647 4.660 -0.000 0.000 0.307 15 W C 2.120 178.451 176.519 -0.314 0.000 1.200 15 W CA 1.598 58.662 57.345 -0.468 0.000 1.297 15 W CB -0.211 28.806 29.460 -0.738 0.000 1.140 15 W HN 0.285 nan 8.180 nan 0.000 0.507 16 E N -0.047 120.198 120.200 0.076 0.000 2.118 16 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 16 E C 1.883 178.314 176.600 -0.282 0.000 0.992 16 E CA 1.725 58.053 56.400 -0.119 0.000 0.804 16 E CB -0.286 29.408 29.700 -0.011 0.000 0.741 16 E HN 0.354 nan 8.360 nan 0.000 0.458 17 E N 0.310 120.406 120.200 -0.174 0.000 2.051 17 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 17 E C 1.951 178.425 176.600 -0.211 0.000 0.991 17 E CA 1.944 58.252 56.400 -0.153 0.000 0.799 17 E CB -0.068 29.591 29.700 -0.069 0.000 0.748 17 E HN 0.050 nan 8.360 nan 0.000 0.449 18 T N -0.215 114.199 114.554 -0.234 0.000 2.737 18 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 18 T C 1.880 176.165 174.700 -0.692 0.000 1.038 18 T CA 1.325 63.277 62.100 -0.246 0.000 1.144 18 T CB -0.291 68.583 68.868 0.011 0.000 0.866 18 T HN 0.020 nan 8.240 nan 0.000 0.434 19 V N 1.572 120.807 119.914 -1.131 0.000 2.490 19 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 19 V C 2.846 178.346 176.094 -0.990 0.000 1.061 19 V CA 1.809 62.997 62.300 -1.854 0.000 1.064 19 V CB -1.329 29.439 31.823 -1.758 0.000 0.670 19 V HN 0.608 nan 8.190 nan 0.000 0.461 20 G N -0.904 107.539 108.800 -0.595 0.000 2.501 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 20 G C 1.346 176.203 174.900 -0.071 0.000 1.114 20 G CA 0.415 45.351 45.100 -0.273 0.000 0.757 20 G HN 0.489 nan 8.290 nan 0.000 0.559 21 Q N -0.475 119.228 119.800 -0.162 0.000 2.282 21 Q HA 0.232 4.572 4.340 -0.000 0.000 0.206 21 Q C -0.082 175.980 176.000 0.103 0.000 0.878 21 Q CA -0.414 55.374 55.803 -0.025 0.000 0.944 21 Q CB 0.188 28.911 28.738 -0.024 0.000 1.100 21 Q HN 0.343 nan 8.270 nan 0.000 0.509 22 F N 2.062 121.960 119.950 -0.087 0.000 2.459 22 F HA 0.233 4.760 4.527 -0.000 0.000 0.346 22 F C -1.561 174.162 175.800 -0.128 0.000 1.128 22 F CA -3.264 54.656 58.000 -0.134 0.000 1.268 22 F CB -0.441 38.458 39.000 -0.168 0.000 1.161 22 F HN -0.153 nan 8.300 nan 0.000 0.583 23 P HA 0.027 nan 4.420 nan 0.000 0.264 23 P C -0.669 176.548 177.300 -0.138 0.000 1.193 23 P CA 0.072 63.133 63.100 -0.064 0.000 0.763 23 P CB 0.360 32.017 31.700 -0.070 0.000 0.810 24 V N 5.963 125.724 119.914 -0.254 0.000 2.385 24 V HA 0.215 4.335 4.120 -0.000 0.000 0.269 24 V C 0.437 176.401 176.094 -0.217 0.000 1.043 24 V CA -0.200 61.864 62.300 -0.392 0.000 0.906 24 V CB 0.467 31.930 31.823 -0.601 0.000 0.995 24 V HN 0.393 nan 8.190 nan 0.000 0.467 25 I N 4.026 124.491 120.570 -0.175 0.000 2.404 25 I HA 0.336 4.505 4.170 -0.000 0.000 0.293 25 I C 0.520 176.445 176.117 -0.320 0.000 0.992 25 I CA -0.103 61.060 61.300 -0.228 0.000 1.149 25 I CB 1.928 39.785 38.000 -0.239 0.000 1.315 25 I HN 0.475 nan 8.210 nan 0.000 0.446 26 T N 5.832 120.198 114.554 -0.314 0.000 2.817 26 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 26 T C -0.142 174.225 174.700 -0.554 0.000 0.964 26 T CA -0.158 61.736 62.100 -0.343 0.000 1.085 26 T CB 0.266 69.024 68.868 -0.183 0.000 0.921 26 T HN 0.285 nan 8.240 nan 0.000 0.502 27 H N 2.500 121.397 119.070 -0.289 0.000 2.547 27 H HA 0.257 4.813 4.556 -0.000 0.000 0.342 27 H C -0.166 174.946 175.328 -0.360 0.000 1.048 27 H CA -0.567 55.350 56.048 -0.218 0.000 1.204 27 H CB 0.981 30.685 29.762 -0.096 0.000 1.493 27 H HN 0.609 nan 8.280 nan 0.000 0.511 28 H N 2.581 121.690 119.070 0.065 0.000 2.562 28 H HA 0.286 4.842 4.556 -0.000 0.000 0.314 28 H C 0.414 175.755 175.328 0.023 0.000 1.079 28 H CA -0.398 55.662 56.048 0.019 0.000 1.349 28 H CB 1.680 31.448 29.762 0.010 0.000 1.432 28 H HN 0.366 nan 8.280 nan 0.000 0.479 29 V N 1.439 121.394 119.914 0.068 0.000 3.001 29 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 29 V C -2.751 173.355 176.094 0.020 0.000 1.099 29 V CA -2.745 59.573 62.300 0.030 0.000 0.989 29 V CB 2.580 34.397 31.823 -0.010 0.000 1.040 29 V HN 0.479 nan 8.190 nan 0.000 0.434 30 P HA 0.408 nan 4.420 nan 0.000 0.280 30 P C 0.035 177.318 177.300 -0.029 0.000 1.244 30 P CA -0.159 62.935 63.100 -0.010 0.000 0.784 30 P CB 1.627 33.318 31.700 -0.015 0.000 0.913 31 L N 1.393 122.597 121.223 -0.031 0.000 2.664 31 L HA 0.366 4.706 4.340 -0.000 0.000 0.233 31 L C 1.171 177.999 176.870 -0.070 0.000 1.113 31 L CA 0.407 55.224 54.840 -0.039 0.000 0.896 31 L CB -0.249 41.799 42.059 -0.019 0.000 1.163 31 L HN 0.708 nan 8.230 nan 0.000 0.497 32 G N -0.778 107.969 108.800 -0.089 0.000 2.663 32 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 32 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 32 G C 0.490 175.349 174.900 -0.067 0.000 1.288 32 G CA -0.473 44.547 45.100 -0.132 0.000 0.836 32 G HN 0.453 nan 8.290 nan 0.000 0.584 33 G N -0.971 107.796 108.800 -0.055 0.000 2.258 33 G HA2 0.333 4.293 3.960 -0.000 0.000 0.274 33 G HA3 0.333 4.293 3.960 -0.000 0.000 0.274 33 G C 2.175 177.070 174.900 -0.007 0.000 1.021 33 G CA 1.167 46.255 45.100 -0.020 0.000 0.798 33 G HN 3.097 nan 8.290 nan 0.000 0.507 34 G N -1.999 106.797 108.800 -0.005 0.000 2.168 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 34 G C 0.443 175.345 174.900 0.003 0.000 0.977 34 G CA 0.901 46.004 45.100 0.004 0.000 0.659 34 G HN 1.320 nan 8.290 nan 0.000 0.533 35 L N -0.554 120.668 121.223 -0.002 0.000 2.352 35 L HA 0.743 5.082 4.340 -0.000 0.000 0.269 35 L C 0.416 177.290 176.870 0.006 0.000 1.034 35 L CA -0.813 54.029 54.840 0.003 0.000 0.806 35 L CB 1.795 43.855 42.059 0.002 0.000 1.244 35 L HN 0.285 nan 8.230 nan 0.000 0.447 36 Q N 0.014 119.824 119.800 0.018 0.000 2.372 36 Q HA 0.643 4.983 4.340 -0.000 0.000 0.273 36 Q C -1.068 174.958 176.000 0.044 0.000 1.078 36 Q CA -0.561 55.261 55.803 0.031 0.000 0.806 36 Q CB 2.583 31.346 28.738 0.042 0.000 1.332 36 Q HN 0.778 nan 8.270 nan 0.000 0.435 37 G N 0.638 109.462 108.800 0.040 0.000 3.013 37 G HA2 0.682 4.642 3.960 -0.000 0.000 0.278 37 G HA3 0.682 4.642 3.960 -0.000 0.000 0.278 37 G C -1.257 173.650 174.900 0.013 0.000 1.353 37 G CA -0.500 44.618 45.100 0.031 0.000 1.043 37 G HN 0.484 nan 8.290 nan 0.000 0.523 38 T N 0.624 115.148 114.554 -0.050 0.000 2.840 38 T HA 0.539 4.888 4.350 -0.000 0.000 0.287 38 T C -1.065 173.457 174.700 -0.296 0.000 0.991 38 T CA -0.280 61.686 62.100 -0.223 0.000 0.964 38 T CB 1.411 70.162 68.868 -0.194 0.000 0.954 38 T HN 0.173 nan 8.240 nan 0.000 0.438 39 L N 3.056 124.067 121.223 -0.355 0.000 2.342 39 L HA 0.522 4.861 4.340 -0.000 0.000 0.271 39 L C -0.439 176.217 176.870 -0.357 0.000 1.008 39 L CA -0.782 53.916 54.840 -0.236 0.000 0.818 39 L CB 1.298 43.278 42.059 -0.132 0.000 1.296 39 L HN 0.706 nan 8.230 nan 0.000 0.427 40 H N 0.670 119.910 119.070 0.283 0.000 2.718 40 H HA 0.442 4.998 4.556 -0.000 0.000 0.295 40 H C -0.741 174.751 175.328 0.274 0.000 1.051 40 H CA -0.426 55.718 56.048 0.160 0.000 1.260 40 H CB 0.919 30.726 29.762 0.076 0.000 1.403 40 H HN 0.475 nan 8.280 nan 0.000 0.488 41 C N 3.259 122.750 119.300 0.320 0.000 2.388 41 C HA 0.228 4.687 4.460 -0.000 0.000 0.362 41 C C -0.242 174.873 174.990 0.209 0.000 1.266 41 C CA -0.708 58.530 59.018 0.366 0.000 2.028 41 C CB -0.782 27.219 27.740 0.435 0.000 2.440 41 C HN 0.729 nan 8.230 nan 0.000 0.547 42 Y N 1.910 122.261 120.300 0.085 0.000 2.595 42 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 42 Y C 0.725 176.753 175.900 0.212 0.000 0.996 42 Y CA -0.220 57.936 58.100 0.094 0.000 1.260 42 Y CB 0.019 38.464 38.460 -0.024 0.000 1.108 42 Y HN 0.637 nan 8.280 nan 0.000 0.509 43 E N 3.530 123.859 120.200 0.215 0.000 2.200 43 E HA 0.236 4.585 4.350 -0.000 0.000 0.283 43 E C -0.363 176.058 176.600 -0.298 0.000 1.015 43 E CA -0.693 55.747 56.400 0.066 0.000 0.819 43 E CB 1.917 31.644 29.700 0.044 0.000 1.081 43 E HN 0.565 nan 8.360 nan 0.000 0.397 44 I N 4.497 124.704 120.570 -0.606 0.000 2.710 44 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 44 I C -2.144 173.579 176.117 -0.658 0.000 1.181 44 I CA -1.747 58.756 61.300 -1.329 0.000 1.430 44 I CB 0.700 37.797 38.000 -1.506 0.000 1.367 44 I HN 0.299 nan 8.210 nan 0.000 0.577 45 P HA -0.045 nan 4.420 nan 0.000 0.269 45 P C 0.480 177.811 177.300 0.051 0.000 1.211 45 P CA 0.107 63.088 63.100 -0.198 0.000 0.781 45 P CB 0.502 32.060 31.700 -0.236 0.000 0.877 46 L N 0.074 121.335 121.223 0.064 0.000 2.217 46 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 46 L C 1.057 178.077 176.870 0.250 0.000 1.107 46 L CA 1.042 55.986 54.840 0.173 0.000 0.783 46 L CB -0.269 41.847 42.059 0.095 0.000 0.919 46 L HN 0.432 nan 8.230 nan 0.000 0.442 47 A N -1.147 121.720 122.820 0.077 0.000 2.566 47 A HA 0.759 5.079 4.320 -0.000 0.000 0.292 47 A C -0.705 176.503 177.584 -0.627 0.000 1.112 47 A CA -0.275 51.725 52.037 -0.060 0.000 0.707 47 A CB 0.801 19.782 19.000 -0.031 0.000 1.302 47 A HN -0.009 nan 8.150 nan 0.000 0.409 48 A N 1.619 124.016 122.820 -0.706 0.000 2.498 48 A HA 0.572 4.892 4.320 -0.000 0.000 0.239 48 A C -1.805 175.533 177.584 -0.411 0.000 1.068 48 A CA -0.546 51.000 52.037 -0.818 0.000 0.766 48 A CB -0.834 17.989 19.000 -0.295 0.000 1.003 48 A HN 0.649 nan 8.150 nan 0.000 0.497 49 P HA 0.357 nan 4.420 nan 0.000 0.282 49 P C -0.655 176.378 177.300 -0.445 0.000 1.249 49 P CA -0.081 62.823 63.100 -0.326 0.000 0.806 49 P CB 0.471 32.107 31.700 -0.107 0.000 0.984 50 Y N 0.679 120.977 120.300 -0.003 0.000 2.436 50 Y HA 0.417 4.967 4.550 -0.000 0.000 0.288 50 Y C 1.631 177.468 175.900 -0.104 0.000 1.112 50 Y CA 1.007 59.019 58.100 -0.145 0.000 1.220 50 Y CB -0.002 38.386 38.460 -0.120 0.000 1.073 50 Y HN 0.685 nan 8.280 nan 0.000 0.552 51 G N -0.849 108.114 108.800 0.271 0.000 2.337 51 G HA2 0.151 4.111 3.960 -0.000 0.000 0.310 51 G HA3 0.151 4.111 3.960 -0.000 0.000 0.310 51 G C -1.616 173.566 174.900 0.470 0.000 1.534 51 G CA -1.181 44.132 45.100 0.353 0.000 0.982 51 G HN -0.150 nan 8.290 nan 0.000 0.672 52 V N 1.695 121.818 119.914 0.349 0.000 2.506 52 V HA 0.343 4.463 4.120 -0.000 0.000 0.296 52 V C 1.874 178.149 176.094 0.301 0.000 1.004 52 V CA 2.437 64.898 62.300 0.269 0.000 1.150 52 V CB 0.303 32.234 31.823 0.181 0.000 0.911 52 V HN 2.707 nan 8.190 nan 0.000 0.476 53 G N 4.555 113.436 108.800 0.135 0.000 2.195 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G C -0.144 174.687 174.900 -0.115 0.000 0.984 53 G CA -0.206 44.803 45.100 -0.152 0.000 0.633 53 G HN 0.535 nan 8.290 nan 0.000 0.525 54 F N 1.487 121.606 119.950 0.280 0.000 2.422 54 F HA 0.773 5.300 4.527 -0.000 0.000 0.333 54 F C 0.550 176.514 175.800 0.273 0.000 1.095 54 F CA -0.038 58.145 58.000 0.304 0.000 1.038 54 F CB 2.231 41.395 39.000 0.273 0.000 1.156 54 F HN 0.438 nan 8.300 nan 0.000 0.483 55 A N 2.956 126.014 122.820 0.397 0.000 2.520 55 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 55 A C -1.298 176.387 177.584 0.168 0.000 1.051 55 A CA -0.978 51.229 52.037 0.284 0.000 0.690 55 A CB 1.627 20.756 19.000 0.215 0.000 1.281 55 A HN 0.696 nan 8.150 nan 0.000 0.402 56 K N 1.666 122.076 120.400 0.017 0.000 2.276 56 K HA 0.188 4.508 4.320 -0.000 0.000 0.285 56 K C 0.033 176.589 176.600 -0.073 0.000 1.062 56 K CA -0.314 55.899 56.287 -0.124 0.000 0.918 56 K CB 0.422 32.800 32.500 -0.204 0.000 1.055 56 K HN 0.759 nan 8.250 nan 0.000 0.477 57 N N 2.945 121.572 118.700 -0.122 0.000 2.205 57 N HA 0.104 4.844 4.740 -0.000 0.000 0.201 57 N C 0.097 175.539 175.510 -0.114 0.000 1.128 57 N CA -0.270 52.739 53.050 -0.068 0.000 0.867 57 N CB 1.079 39.557 38.487 -0.014 0.000 0.996 57 N HN 0.536 nan 8.380 nan 0.000 0.503 58 G N 0.218 108.882 108.800 -0.226 0.000 2.623 58 G HA2 0.416 4.376 3.960 -0.000 0.000 0.290 58 G HA3 0.416 4.376 3.960 -0.000 0.000 0.290 58 G C -2.475 172.251 174.900 -0.290 0.000 1.437 58 G CA -0.966 44.009 45.100 -0.208 0.000 0.798 58 G HN -0.271 nan 8.290 nan 0.000 0.488 59 P HA -0.099 nan 4.420 nan 0.000 0.218 59 P C 1.339 178.483 177.300 -0.260 0.000 1.154 59 P CA 2.529 65.540 63.100 -0.148 0.000 0.872 59 P CB 0.173 31.828 31.700 -0.075 0.000 0.790 60 T N -4.883 109.435 114.554 -0.393 0.000 3.533 60 T HA 0.371 4.721 4.350 -0.000 0.000 0.275 60 T C 0.104 174.216 174.700 -0.980 0.000 1.000 60 T CA -0.674 61.049 62.100 -0.627 0.000 1.015 60 T CB 0.005 68.806 68.868 -0.112 0.000 1.153 60 T HN -0.201 nan 8.240 nan 0.000 0.504 61 R N 0.952 120.761 120.500 -1.151 0.000 2.628 61 R HA 0.609 4.949 4.340 -0.000 0.000 0.288 61 R C -1.255 174.543 176.300 -0.837 0.000 0.980 61 R CA -0.501 55.204 56.100 -0.659 0.000 0.891 61 R CB 1.708 31.864 30.300 -0.240 0.000 1.188 61 R HN 0.437 nan 8.270 nan 0.000 0.450 62 W N 1.177 122.570 121.300 0.154 0.000 3.029 62 W HA 0.464 5.123 4.660 -0.001 0.000 0.339 62 W C -0.385 176.275 176.519 0.235 0.000 1.198 62 W CA -0.594 56.834 57.345 0.138 0.000 1.148 62 W CB 1.938 31.478 29.460 0.134 0.000 1.451 62 W HN 0.299 nan 8.180 nan 0.000 0.564 63 Q N 0.610 120.689 119.800 0.465 0.000 2.397 63 Q HA 0.317 4.657 4.340 -0.000 0.000 0.275 63 Q C -1.770 174.453 176.000 0.372 0.000 1.090 63 Q CA -0.988 55.044 55.803 0.383 0.000 0.809 63 Q CB 3.614 32.487 28.738 0.226 0.000 1.362 63 Q HN 0.332 nan 8.270 nan 0.000 0.431 64 Y N 1.731 122.148 120.300 0.196 0.000 2.331 64 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 64 Y C -0.995 175.008 175.900 0.171 0.000 0.992 64 Y CA -0.497 57.593 58.100 -0.017 0.000 1.121 64 Y CB 1.090 39.564 38.460 0.025 0.000 1.184 64 Y HN 0.437 nan 8.280 nan 0.000 0.469 65 K N 5.989 126.155 120.400 -0.391 0.000 2.324 65 K HA 0.635 4.955 4.320 -0.000 0.000 0.253 65 K C -1.243 175.133 176.600 -0.373 0.000 0.932 65 K CA -0.828 55.290 56.287 -0.281 0.000 0.799 65 K CB 0.908 33.310 32.500 -0.163 0.000 1.154 65 K HN 0.651 nan 8.250 nan 0.000 0.425 66 R N 1.913 122.320 120.500 -0.155 0.000 2.604 66 R HA 0.299 4.639 4.340 -0.000 0.000 0.281 66 R C -1.236 175.074 176.300 0.016 0.000 1.020 66 R CA -0.818 55.250 56.100 -0.053 0.000 0.899 66 R CB 2.239 32.607 30.300 0.112 0.000 1.205 66 R HN 0.652 nan 8.270 nan 0.000 0.450 67 T N 3.881 118.444 114.554 0.015 0.000 2.753 67 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 67 T C 1.307 176.046 174.700 0.064 0.000 0.981 67 T CA -0.362 61.762 62.100 0.041 0.000 0.956 67 T CB 0.548 69.422 68.868 0.010 0.000 0.936 67 T HN 0.241 nan 8.240 nan 0.000 0.463 68 I N 2.986 123.623 120.570 0.112 0.000 3.716 68 I HA 0.164 4.334 4.170 -0.000 0.000 0.229 68 I C 1.172 177.324 176.117 0.059 0.000 1.022 68 I CA 0.340 61.681 61.300 0.070 0.000 1.503 68 I CB -0.740 37.274 38.000 0.023 0.000 1.378 68 I HN 0.514 nan 8.210 nan 0.000 0.449 69 N N 1.434 120.180 118.700 0.077 0.000 3.324 69 N HA 0.173 4.913 4.740 -0.000 0.000 0.302 69 N C -0.064 175.472 175.510 0.042 0.000 1.360 69 N CA 0.019 53.100 53.050 0.051 0.000 1.190 69 N CB 0.171 38.688 38.487 0.050 0.000 1.462 69 N HN 0.210 nan 8.380 nan 0.000 0.532 70 Q N -1.109 118.711 119.800 0.034 0.000 2.305 70 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 70 Q C -0.423 175.584 176.000 0.010 0.000 0.663 70 Q CA 0.856 56.670 55.803 0.018 0.000 1.389 70 Q CB -0.816 27.929 28.738 0.011 0.000 1.566 70 Q HN 0.423 nan 8.270 nan 0.000 0.755 71 V N -0.281 119.649 119.914 0.028 0.000 2.417 71 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 71 V C -0.110 175.980 176.094 -0.007 0.000 1.024 71 V CA -0.110 62.181 62.300 -0.015 0.000 0.861 71 V CB 1.757 33.560 31.823 -0.033 0.000 0.985 71 V HN 0.148 nan 8.190 nan 0.000 0.436 72 V N 7.246 127.106 119.914 -0.090 0.000 2.530 72 V HA 0.557 4.677 4.120 -0.000 0.000 0.282 72 V C -0.232 175.695 176.094 -0.277 0.000 1.048 72 V CA 0.103 62.339 62.300 -0.106 0.000 0.997 72 V CB 0.586 32.345 31.823 -0.107 0.000 0.987 72 V HN 0.992 nan 8.190 nan 0.000 0.477 73 H N 5.680 124.567 119.070 -0.306 0.000 2.492 73 H HA 0.627 5.183 4.556 -0.000 0.000 0.345 73 H C -0.475 174.319 175.328 -0.890 0.000 1.136 73 H CA -0.709 54.977 56.048 -0.602 0.000 1.202 73 H CB 2.195 31.572 29.762 -0.642 0.000 1.524 73 H HN 0.776 nan 8.280 nan 0.000 0.506 74 R N 2.446 122.402 120.500 -0.907 0.000 2.673 74 R HA 0.308 4.647 4.340 -0.000 0.000 0.281 74 R C -1.618 174.302 176.300 -0.634 0.000 0.991 74 R CA -0.593 55.133 56.100 -0.624 0.000 0.896 74 R CB 2.186 32.329 30.300 -0.262 0.000 1.201 74 R HN 0.543 nan 8.270 nan 0.000 0.457 75 W N 1.351 122.724 121.300 0.121 0.000 3.083 75 W HA 0.386 5.046 4.660 -0.000 0.000 0.333 75 W C -0.102 176.533 176.519 0.193 0.000 1.217 75 W CA -1.461 55.971 57.345 0.144 0.000 1.170 75 W CB 1.590 31.121 29.460 0.120 0.000 1.437 75 W HN 0.825 nan 8.180 nan 0.000 0.557 76 G N 0.765 109.835 108.800 0.449 0.000 2.380 76 G HA2 0.162 4.122 3.960 -0.000 0.000 0.242 76 G HA3 0.162 4.122 3.960 -0.000 0.000 0.242 76 G C 1.058 176.234 174.900 0.460 0.000 1.298 76 G CA 0.371 45.716 45.100 0.408 0.000 0.878 76 G HN 0.513 nan 8.290 nan 0.000 0.542 77 S N 1.447 117.462 115.700 0.525 0.000 2.420 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.237 77 S C 1.583 176.529 174.600 0.577 0.000 1.023 77 S CA 1.794 60.390 58.200 0.660 0.000 0.991 77 S CB -0.399 63.317 63.200 0.861 0.000 0.792 77 S HN 0.739 nan 8.310 nan 0.000 0.488 78 H N 0.846 120.229 119.070 0.522 0.000 2.553 78 H HA 0.192 4.748 4.556 -0.000 0.000 0.265 78 H C 2.374 177.775 175.328 0.121 0.000 0.964 78 H CA 1.011 57.247 56.048 0.313 0.000 1.156 78 H CB 0.167 30.049 29.762 0.200 0.000 1.411 78 H HN 0.706 nan 8.280 nan 0.000 0.558 79 T N -2.239 112.438 114.554 0.205 0.000 3.043 79 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 79 T C 2.089 176.502 174.700 -0.479 0.000 1.094 79 T CA 0.559 62.674 62.100 0.025 0.000 1.127 79 T CB -0.617 68.403 68.868 0.252 0.000 0.905 79 T HN 0.081 nan 8.240 nan 0.000 0.490 80 V N 3.042 122.523 119.914 -0.723 0.000 2.278 80 V HA -0.126 3.994 4.120 -0.000 0.000 0.251 80 V C -0.116 175.237 176.094 -1.236 0.000 1.062 80 V CA 2.147 63.751 62.300 -1.159 0.000 1.038 80 V CB -1.748 29.070 31.823 -1.676 0.000 0.646 80 V HN 0.429 nan 8.190 nan 0.000 0.447 81 P HA -0.131 nan 4.420 nan 0.000 0.220 81 P C 0.941 177.490 177.300 -1.252 0.000 1.144 81 P CA 1.479 63.757 63.100 -1.369 0.000 0.800 81 P CB -0.147 30.628 31.700 -1.541 0.000 0.772 82 F N -2.860 116.594 119.950 -0.826 0.000 2.647 82 F HA 0.177 4.704 4.527 0.000 0.000 0.300 82 F C 1.583 176.919 175.800 -0.774 0.000 1.106 82 F CA -0.337 57.099 58.000 -0.939 0.000 1.313 82 F CB -0.802 37.147 39.000 -1.751 0.000 1.007 82 F HN -0.252 nan 8.300 nan 0.000 0.536 83 L N -0.026 120.881 121.223 -0.526 0.000 2.189 83 L HA -0.169 4.171 4.340 -0.000 0.000 0.214 83 L C 1.890 178.644 176.870 -0.194 0.000 1.097 83 L CA 1.339 55.964 54.840 -0.359 0.000 0.764 83 L CB -0.705 41.078 42.059 -0.459 0.000 0.900 83 L HN 0.178 nan 8.230 nan 0.000 0.436 84 L N -1.295 119.813 121.223 -0.193 0.000 2.592 84 L HA 0.140 4.479 4.340 -0.000 0.000 0.227 84 L C 0.975 177.821 176.870 -0.040 0.000 1.127 84 L CA 0.319 55.099 54.840 -0.099 0.000 0.884 84 L CB -0.540 41.455 42.059 -0.106 0.000 1.065 84 L HN 0.175 nan 8.230 nan 0.000 0.457 85 E N 0.083 120.260 120.200 -0.038 0.000 2.250 85 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 85 E C -2.073 174.633 176.600 0.177 0.000 1.018 85 E CA -2.191 54.249 56.400 0.066 0.000 0.873 85 E CB 0.138 29.881 29.700 0.071 0.000 1.134 85 E HN -0.066 nan 8.360 nan 0.000 0.403 86 P HA -0.020 nan 4.420 nan 0.000 0.266 86 P C 0.083 177.560 177.300 0.296 0.000 1.195 86 P CA 0.154 63.361 63.100 0.178 0.000 0.768 86 P CB 0.351 32.120 31.700 0.117 0.000 0.838 87 D N 0.302 120.840 120.400 0.230 0.000 2.328 87 D HA -0.000 4.640 4.640 -0.000 0.000 0.221 87 D C -0.107 176.213 176.300 0.034 0.000 1.072 87 D CA -0.125 54.023 54.000 0.248 0.000 0.850 87 D CB -0.717 40.228 40.800 0.242 0.000 0.922 87 D HN 0.531 nan 8.370 nan 0.000 0.516 88 N N -1.142 117.560 118.700 0.003 0.000 2.708 88 N HA 0.490 5.229 4.740 -0.000 0.000 0.257 88 N C -1.885 173.591 175.510 -0.056 0.000 1.373 88 N CA -1.197 51.816 53.050 -0.061 0.000 0.843 88 N CB 1.751 40.224 38.487 -0.024 0.000 1.503 88 N HN -0.032 nan 8.380 nan 0.000 0.504 89 I N 0.350 120.876 120.570 -0.073 0.000 2.611 89 I HA 0.433 4.602 4.170 -0.000 0.000 0.287 89 I C -1.059 175.032 176.117 -0.044 0.000 1.184 89 I CA 0.021 61.289 61.300 -0.053 0.000 1.054 89 I CB 0.899 38.855 38.000 -0.073 0.000 1.257 89 I HN 0.883 nan 8.210 nan 0.000 0.435 90 N N 5.311 123.995 118.700 -0.026 0.000 2.735 90 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 90 N C 0.910 176.406 175.510 -0.023 0.000 1.083 90 N CA 0.890 53.927 53.050 -0.021 0.000 0.703 90 N CB -0.992 37.482 38.487 -0.022 0.000 1.005 90 N HN 1.407 nan 8.380 nan 0.000 0.550 91 G N -0.879 107.907 108.800 -0.023 0.000 2.148 91 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 91 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 91 G C -0.131 174.750 174.900 -0.032 0.000 0.981 91 G CA 0.873 45.960 45.100 -0.022 0.000 0.670 91 G HN 0.474 nan 8.290 nan 0.000 0.528 92 K N 0.670 121.040 120.400 -0.049 0.000 2.270 92 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 92 K C 0.123 176.661 176.600 -0.103 0.000 0.936 92 K CA -0.600 55.647 56.287 -0.067 0.000 0.809 92 K CB 1.559 34.017 32.500 -0.070 0.000 1.131 92 K HN 0.058 nan 8.250 nan 0.000 0.427 93 T N 1.744 116.233 114.554 -0.109 0.000 2.916 93 T HA 0.014 4.364 4.350 -0.000 0.000 0.303 93 T C 0.174 174.693 174.700 -0.301 0.000 1.025 93 T CA -0.179 61.828 62.100 -0.155 0.000 1.142 93 T CB 0.060 68.865 68.868 -0.106 0.000 0.947 93 T HN 0.535 nan 8.240 nan 0.000 0.544 94 C N 4.027 123.031 119.300 -0.493 0.000 2.527 94 C HA 0.625 5.085 4.460 -0.000 0.000 0.396 94 C C 1.241 175.485 174.990 -1.243 0.000 1.289 94 C CA -0.644 57.770 59.018 -1.007 0.000 2.047 94 C CB -0.475 26.322 27.740 -1.573 0.000 2.568 94 C HN 1.035 nan 8.230 nan 0.000 0.573 95 T N 0.138 114.090 114.554 -1.004 0.000 2.906 95 T HA 0.709 5.058 4.350 -0.000 0.000 0.295 95 T C -0.500 174.076 174.700 -0.208 0.000 1.061 95 T CA -0.613 61.170 62.100 -0.528 0.000 1.000 95 T CB 1.556 70.305 68.868 -0.200 0.000 1.103 95 T HN 0.932 nan 8.240 nan 0.000 0.486 96 A N 1.835 124.779 122.820 0.206 0.000 2.438 96 A HA 0.546 4.866 4.320 -0.000 0.000 0.280 96 A C 0.571 178.181 177.584 0.043 0.000 1.160 96 A CA -0.399 51.816 52.037 0.296 0.000 0.821 96 A CB -0.537 18.697 19.000 0.390 0.000 1.101 96 A HN 0.935 nan 8.150 nan 0.000 0.515 97 S N 2.913 118.598 115.700 -0.025 0.000 2.433 97 S HA 0.317 4.787 4.470 -0.000 0.000 0.310 97 S C -0.305 174.217 174.600 -0.131 0.000 1.097 97 S CA -0.632 57.523 58.200 -0.074 0.000 1.103 97 S CB 0.022 63.167 63.200 -0.091 0.000 0.992 97 S HN 0.700 nan 8.310 nan 0.000 0.469 98 H N 5.988 124.958 119.070 -0.167 0.000 2.934 98 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 98 H C 0.549 175.650 175.328 -0.378 0.000 1.121 98 H CA -0.453 55.470 56.048 -0.209 0.000 1.451 98 H CB 1.064 30.695 29.762 -0.218 0.000 1.469 98 H HN 0.485 nan 8.280 nan 0.000 0.476 99 L N 3.670 124.802 121.223 -0.153 0.000 2.275 99 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 99 L C 2.408 179.125 176.870 -0.255 0.000 1.119 99 L CA 1.062 55.766 54.840 -0.227 0.000 0.790 99 L CB -0.776 41.218 42.059 -0.109 0.000 0.919 99 L HN 0.712 nan 8.230 nan 0.000 0.443 100 C N -3.344 115.845 119.300 -0.185 0.000 2.791 100 C HA 0.220 4.680 4.460 -0.000 0.000 0.270 100 C C 1.137 176.101 174.990 -0.043 0.000 1.257 100 C CA -0.597 58.335 59.018 -0.143 0.000 1.699 100 C CB -1.190 26.463 27.740 -0.144 0.000 1.904 100 C HN 0.593 nan 8.230 nan 0.000 0.603 101 H N 1.274 120.318 119.070 -0.044 0.000 2.741 101 H HA -0.179 4.377 4.556 -0.000 0.000 0.305 101 H C -0.198 175.019 175.328 -0.185 0.000 1.169 101 H CA 1.629 57.610 56.048 -0.110 0.000 1.144 101 H CB -1.749 27.940 29.762 -0.122 0.000 1.397 101 H HN 0.752 nan 8.280 nan 0.000 0.409 102 N N 0.520 119.110 118.700 -0.184 0.000 2.623 102 N HA 0.121 4.860 4.740 -0.000 0.000 0.256 102 N C 0.905 176.174 175.510 -0.401 0.000 1.045 102 N CA 0.140 53.074 53.050 -0.193 0.000 0.863 102 N CB 0.846 39.280 38.487 -0.089 0.000 1.182 102 N HN 0.039 nan 8.380 nan 0.000 0.523 103 T N 1.957 116.290 114.554 -0.368 0.000 2.685 103 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 103 T C 1.569 176.351 174.700 0.137 0.000 1.034 103 T CA 1.371 63.294 62.100 -0.296 0.000 1.149 103 T CB 0.016 68.919 68.868 0.059 0.000 0.860 103 T HN 0.485 nan 8.240 nan 0.000 0.449 104 R N -0.142 120.466 120.500 0.181 0.000 2.285 104 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 104 R C 1.251 177.661 176.300 0.184 0.000 1.068 104 R CA -0.024 56.132 56.100 0.092 0.000 1.004 104 R CB -0.500 29.838 30.300 0.063 0.000 0.873 104 R HN 0.359 nan 8.270 nan 0.000 0.467 105 C N 0.858 120.305 119.300 0.245 0.000 2.637 105 C HA 0.088 4.548 4.460 -0.000 0.000 0.418 105 C C 0.761 176.029 174.990 0.463 0.000 1.319 105 C CA -0.347 58.896 59.018 0.374 0.000 1.949 105 C CB -0.115 27.847 27.740 0.370 0.000 2.639 105 C HN 0.477 nan 8.230 nan 0.000 0.594 106 H N 2.137 121.410 119.070 0.338 0.000 2.662 106 H HA 0.280 4.836 4.556 -0.000 0.000 0.268 106 H C 0.288 175.680 175.328 0.106 0.000 1.152 106 H CA -0.172 56.056 56.048 0.301 0.000 1.072 106 H CB -0.229 29.570 29.762 0.063 0.000 1.660 106 H HN 0.641 nan 8.280 nan 0.000 0.584 107 N N 3.125 121.899 118.700 0.124 0.000 2.438 107 N HA -0.026 4.714 4.740 -0.000 0.000 0.267 107 N C -1.584 173.908 175.510 -0.030 0.000 1.222 107 N CA -1.521 51.432 53.050 -0.161 0.000 0.930 107 N CB 1.194 39.463 38.487 -0.364 0.000 1.083 107 N HN 0.153 nan 8.380 nan 0.000 0.476 108 P HA -0.102 nan 4.420 nan 0.000 0.225 108 P C 1.132 178.431 177.300 -0.002 0.000 1.148 108 P CA 0.896 64.002 63.100 0.010 0.000 0.779 108 P CB 0.358 32.040 31.700 -0.030 0.000 0.780 109 L N -1.393 119.806 121.223 -0.041 0.000 2.599 109 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 109 L C 1.733 178.747 176.870 0.240 0.000 1.141 109 L CA 0.666 55.534 54.840 0.045 0.000 0.877 109 L CB -0.849 41.208 42.059 -0.004 0.000 1.009 109 L HN 0.157 nan 8.230 nan 0.000 0.447 110 H N -1.034 118.069 119.070 0.055 0.000 2.674 110 H HA 0.364 4.920 4.556 -0.000 0.000 0.274 110 H C -0.114 175.229 175.328 0.024 0.000 1.121 110 H CA -0.360 55.723 56.048 0.059 0.000 1.132 110 H CB 0.910 30.736 29.762 0.107 0.000 1.606 110 H HN 0.149 nan 8.280 nan 0.000 0.558 111 L N 1.311 122.633 121.223 0.166 0.000 2.354 111 L HA 0.477 4.816 4.340 -0.000 0.000 0.269 111 L C -0.322 176.721 176.870 0.288 0.000 1.005 111 L CA -1.044 53.886 54.840 0.151 0.000 0.819 111 L CB 2.254 44.425 42.059 0.186 0.000 1.311 111 L HN 0.215 nan 8.230 nan 0.000 0.423 112 C N -1.065 118.329 119.300 0.156 0.000 3.154 112 C HA 0.576 5.036 4.460 -0.000 0.000 0.312 112 C C -1.125 173.684 174.990 -0.301 0.000 1.349 112 C CA -0.876 58.142 59.018 -0.000 0.000 1.518 112 C CB 2.096 29.823 27.740 -0.022 0.000 1.934 112 C HN 0.997 nan 8.230 nan 0.000 0.462 113 W N 2.714 123.491 121.300 -0.873 0.000 2.336 113 W HA 0.567 5.227 4.660 0.000 0.000 0.315 113 W C -0.694 175.584 176.519 -0.402 0.000 1.016 113 W CA -0.151 56.667 57.345 -0.878 0.000 1.318 113 W CB 1.039 29.690 29.460 -1.348 0.000 1.247 113 W HN 1.038 nan 8.180 nan 0.000 0.414 114 E N 2.051 122.019 120.200 -0.387 0.000 2.454 114 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 114 E C -0.703 175.704 176.600 -0.322 0.000 1.029 114 E CA -0.862 55.360 56.400 -0.296 0.000 0.831 114 E CB 1.181 30.791 29.700 -0.149 0.000 1.405 114 E HN 0.169 nan 8.360 nan 0.000 0.463 115 S N 0.172 115.743 115.700 -0.214 0.000 2.569 115 S HA -0.034 4.436 4.470 -0.000 0.000 0.274 115 S C 1.030 175.556 174.600 -0.123 0.000 1.353 115 S CA -0.495 57.601 58.200 -0.172 0.000 1.023 115 S CB 0.687 63.825 63.200 -0.102 0.000 0.876 115 S HN 0.622 nan 8.310 nan 0.000 0.540 116 L N 0.862 122.026 121.223 -0.098 0.000 2.131 116 L HA -0.030 4.309 4.340 -0.000 0.000 0.210 116 L C 1.843 178.714 176.870 0.002 0.000 1.092 116 L CA 1.912 56.724 54.840 -0.046 0.000 0.759 116 L CB -1.041 41.000 42.059 -0.031 0.000 0.903 116 L HN 0.778 nan 8.230 nan 0.000 0.435 117 D N -0.392 120.009 120.400 0.002 0.000 2.117 117 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 117 D C 1.761 178.101 176.300 0.068 0.000 0.982 117 D CA 1.305 55.326 54.000 0.036 0.000 0.828 117 D CB -0.060 40.750 40.800 0.016 0.000 0.967 117 D HN 0.366 nan 8.370 nan 0.000 0.464 118 D N 0.060 120.486 120.400 0.043 0.000 2.117 118 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 118 D C 1.784 178.125 176.300 0.068 0.000 0.987 118 D CA 0.539 54.587 54.000 0.080 0.000 0.829 118 D CB -0.330 40.491 40.800 0.035 0.000 0.961 118 D HN 0.093 nan 8.370 nan 0.000 0.460 119 N N 1.235 119.946 118.700 0.019 0.000 2.025 119 N HA -0.162 4.578 4.740 -0.000 0.000 0.194 119 N C 1.516 177.076 175.510 0.083 0.000 1.044 119 N CA 1.278 54.333 53.050 0.010 0.000 0.851 119 N CB -0.017 38.462 38.487 -0.014 0.000 1.036 119 N HN 0.096 nan 8.380 nan 0.000 0.422 120 K N -0.358 120.119 120.400 0.128 0.000 2.032 120 K HA -0.059 4.260 4.320 -0.000 0.000 0.209 120 K C 2.059 178.881 176.600 0.371 0.000 1.048 120 K CA 1.319 57.742 56.287 0.226 0.000 0.927 120 K CB -0.613 32.044 32.500 0.262 0.000 0.712 120 K HN 0.317 nan 8.250 nan 0.000 0.441 121 G N 1.266 110.278 108.800 0.353 0.000 2.485 121 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.221 121 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.221 121 G C 1.334 176.508 174.900 0.457 0.000 1.115 121 G CA 0.687 46.057 45.100 0.450 0.000 0.751 121 G HN 0.270 nan 8.290 nan 0.000 0.567 122 R N 0.069 120.739 120.500 0.283 0.000 2.189 122 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 122 R C 2.054 178.481 176.300 0.212 0.000 1.092 122 R CA 0.773 57.004 56.100 0.218 0.000 0.989 122 R CB -0.171 30.155 30.300 0.043 0.000 0.876 122 R HN 0.256 nan 8.270 nan 0.000 0.457 123 N N -0.219 118.513 118.700 0.053 0.000 2.272 123 N HA -0.181 4.558 4.740 -0.000 0.000 0.185 123 N C 0.694 175.872 175.510 -0.553 0.000 1.014 123 N CA 0.985 53.734 53.050 -0.502 0.000 0.870 123 N CB 0.013 37.861 38.487 -1.065 0.000 0.975 123 N HN 0.395 nan 8.380 nan 0.000 0.433 124 W N -0.254 121.093 121.300 0.079 0.000 3.132 124 W HA 0.312 4.972 4.660 0.001 0.000 0.364 124 W C 0.111 176.756 176.519 0.211 0.000 1.129 124 W CA -1.143 56.277 57.345 0.125 0.000 1.815 124 W CB -0.564 28.949 29.460 0.089 0.000 1.099 124 W HN -0.129 nan 8.180 nan 0.000 0.605 125 C N 4.321 123.817 119.300 0.326 0.000 2.653 125 C HA 0.055 4.515 4.460 -0.000 0.000 0.421 125 C C 0.120 175.164 174.990 0.090 0.000 1.334 125 C CA -1.215 57.963 59.018 0.266 0.000 1.885 125 C CB 0.646 28.560 27.740 0.290 0.000 2.645 125 C HN 0.055 nan 8.230 nan 0.000 0.601 126 P HA 0.142 nan 4.420 nan 0.000 0.222 126 P C 0.555 177.646 177.300 -0.347 0.000 1.147 126 P CA 1.882 64.687 63.100 -0.492 0.000 0.790 126 P CB -0.129 31.431 31.700 -0.234 0.000 0.780 127 G N -0.178 108.551 108.800 -0.118 0.000 2.555 127 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 127 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 127 G C -2.414 172.467 174.900 -0.031 0.000 1.275 127 G CA -0.258 44.799 45.100 -0.072 0.000 0.871 127 G HN -0.153 nan 8.290 nan 0.000 0.603 128 P HA -0.072 nan 4.420 nan 0.000 0.221 128 P C 0.864 178.160 177.300 -0.007 0.000 1.145 128 P CA 1.521 64.622 63.100 0.002 0.000 0.795 128 P CB 0.003 31.706 31.700 0.005 0.000 0.775 129 N N -1.630 117.055 118.700 -0.025 0.000 2.200 129 N HA 0.199 4.939 4.740 -0.000 0.000 0.224 129 N C 1.183 176.671 175.510 -0.037 0.000 1.179 129 N CA 0.178 53.215 53.050 -0.022 0.000 0.877 129 N CB 0.315 38.791 38.487 -0.017 0.000 1.072 129 N HN 0.082 nan 8.380 nan 0.000 0.519 130 G N -1.026 107.738 108.800 -0.061 0.000 3.596 130 G HA2 0.458 4.417 3.960 -0.000 0.000 0.274 130 G HA3 0.458 4.417 3.960 -0.000 0.000 0.274 130 G C 0.752 175.620 174.900 -0.055 0.000 1.007 130 G CA -0.045 45.005 45.100 -0.084 0.000 0.825 130 G HN 0.273 nan 8.290 nan 0.000 0.508 131 G N -0.889 107.896 108.800 -0.025 0.000 2.183 131 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.168 131 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.168 131 G C 0.537 175.442 174.900 0.009 0.000 1.008 131 G CA -0.067 45.032 45.100 -0.002 0.000 0.677 131 G HN 1.010 nan 8.290 nan 0.000 0.498 132 C N 1.810 121.121 119.300 0.018 0.000 2.523 132 C HA 0.441 4.900 4.460 -0.000 0.000 0.406 132 C C 2.066 177.078 174.990 0.036 0.000 1.449 132 C CA 0.895 59.948 59.018 0.059 0.000 1.588 132 C CB -0.129 27.672 27.740 0.102 0.000 2.514 132 C HN 1.373 nan 8.230 nan 0.000 0.606 133 V N 2.828 122.734 119.914 -0.014 0.000 3.319 133 V HA 0.330 4.450 4.120 -0.000 0.000 0.317 133 V C 0.630 176.696 176.094 -0.048 0.000 1.411 133 V CA -0.089 62.188 62.300 -0.038 0.000 1.112 133 V CB -1.544 30.240 31.823 -0.064 0.000 1.031 133 V HN 0.933 nan 8.190 nan 0.000 0.448 134 H N 1.078 120.163 119.070 0.025 0.000 2.964 134 H HA 0.531 5.088 4.556 0.001 0.000 0.328 134 H C 1.610 176.949 175.328 0.017 0.000 1.030 134 H CA 0.715 56.777 56.048 0.023 0.000 1.445 134 H CB 1.840 31.619 29.762 0.028 0.000 1.449 134 H HN 0.375 nan 8.280 nan 0.000 0.581 135 A N 3.766 126.662 122.820 0.126 0.000 1.908 135 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 135 A C 0.932 178.562 177.584 0.076 0.000 1.181 135 A CA 1.005 53.088 52.037 0.076 0.000 0.627 135 A CB 0.044 19.076 19.000 0.053 0.000 0.818 135 A HN 0.430 nan 8.150 nan 0.000 0.445 136 V N 1.058 121.023 119.914 0.086 0.000 2.288 136 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 136 V C 0.324 176.453 176.094 0.059 0.000 1.048 136 V CA -0.456 61.877 62.300 0.055 0.000 0.842 136 V CB 0.750 32.593 31.823 0.032 0.000 1.064 136 V HN 0.276 nan 8.190 nan 0.000 0.472 137 V N 6.222 126.172 119.914 0.060 0.000 2.901 137 V HA 0.023 4.143 4.120 -0.000 0.000 0.307 137 V C 0.728 176.834 176.094 0.020 0.000 1.084 137 V CA 0.159 62.496 62.300 0.062 0.000 1.184 137 V CB 0.832 32.687 31.823 0.052 0.000 0.941 137 V HN 1.008 nan 8.190 nan 0.000 0.493 138 C N 6.150 125.464 119.300 0.023 0.000 2.657 138 C HA 0.210 4.670 4.460 -0.000 0.000 0.404 138 C C 1.721 176.705 174.990 -0.009 0.000 1.291 138 C CA -0.370 58.639 59.018 -0.014 0.000 2.218 138 C CB 0.116 27.869 27.740 0.022 0.000 2.687 138 C HN 0.918 nan 8.230 nan 0.000 0.634 139 L N 1.104 122.307 121.223 -0.033 0.000 2.529 139 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 139 L C 0.856 177.705 176.870 -0.036 0.000 1.113 139 L CA 0.656 55.468 54.840 -0.046 0.000 0.861 139 L CB -0.367 41.625 42.059 -0.112 0.000 1.012 139 L HN 0.815 nan 8.230 nan 0.000 0.461 140 R N -1.770 118.724 120.500 -0.010 0.000 2.728 140 R HA 0.271 4.611 4.340 -0.000 0.000 0.274 140 R C -0.903 175.396 176.300 -0.002 0.000 1.030 140 R CA -0.802 55.294 56.100 -0.008 0.000 0.876 140 R CB 0.592 30.889 30.300 -0.005 0.000 1.259 140 R HN -0.152 nan 8.270 nan 0.000 0.468 141 Q N 0.796 120.566 119.800 -0.050 0.000 2.332 141 Q HA 0.321 4.661 4.340 -0.000 0.000 0.263 141 Q C -0.036 175.904 176.000 -0.098 0.000 0.979 141 Q CA 0.125 55.867 55.803 -0.102 0.000 0.885 141 Q CB 0.804 29.439 28.738 -0.172 0.000 1.218 141 Q HN 0.791 nan 8.270 nan 0.000 0.405 142 G N 4.101 112.839 108.800 -0.103 0.000 2.484 142 G HA2 0.092 4.052 3.960 -0.000 0.000 0.235 142 G HA3 0.092 4.052 3.960 -0.000 0.000 0.235 142 G C -1.823 172.884 174.900 -0.322 0.000 1.282 142 G CA -1.048 43.857 45.100 -0.325 0.000 0.857 142 G HN 0.681 nan 8.290 nan 0.000 0.571 143 P HA -0.038 nan 4.420 nan 0.000 0.225 143 P C 1.293 178.445 177.300 -0.248 0.000 1.148 143 P CA 0.385 63.301 63.100 -0.308 0.000 0.779 143 P CB 0.251 31.755 31.700 -0.327 0.000 0.780 144 L N -2.899 118.099 121.223 -0.376 0.000 2.640 144 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 144 L C 0.651 177.460 176.870 -0.102 0.000 1.123 144 L CA -1.022 53.608 54.840 -0.351 0.000 0.900 144 L CB -1.618 39.935 42.059 -0.843 0.000 1.146 144 L HN -0.032 nan 8.230 nan 0.000 0.484 145 Y N 0.752 120.982 120.300 -0.117 0.000 2.610 145 Y HA 0.423 4.973 4.550 -0.001 0.000 0.332 145 Y C 0.831 176.762 175.900 0.052 0.000 1.201 145 Y CA 0.757 58.887 58.100 0.050 0.000 1.465 145 Y CB 0.341 38.815 38.460 0.023 0.000 1.283 145 Y HN 0.148 nan 8.280 nan 0.000 0.563 146 G N 4.778 113.141 108.800 -0.728 0.000 2.341 146 G HA2 0.083 4.043 3.960 -0.000 0.000 0.293 146 G HA3 0.083 4.043 3.960 -0.000 0.000 0.293 146 G C -2.248 172.460 174.900 -0.320 0.000 1.298 146 G CA -0.468 44.341 45.100 -0.485 0.000 0.868 146 G HN 0.499 nan 8.290 nan 0.000 0.540 147 P HA 0.300 nan 4.420 nan 0.000 0.223 147 P C 1.199 178.458 177.300 -0.069 0.000 1.151 147 P CA 1.944 64.977 63.100 -0.111 0.000 0.787 147 P CB -0.002 31.656 31.700 -0.070 0.000 0.788 148 G N 0.043 108.815 108.800 -0.047 0.000 2.728 148 G HA2 0.149 4.109 3.960 -0.000 0.000 0.294 148 G HA3 0.149 4.109 3.960 -0.000 0.000 0.294 148 G C -0.475 174.418 174.900 -0.012 0.000 1.342 148 G CA -0.398 44.694 45.100 -0.014 0.000 0.866 148 G HN 0.550 nan 8.290 nan 0.000 0.534 149 A N -0.304 122.514 122.820 -0.003 0.000 3.317 149 A HA 0.713 5.033 4.320 -0.000 0.000 0.307 149 A C 0.314 177.895 177.584 -0.006 0.000 1.003 149 A CA 0.841 52.875 52.037 -0.004 0.000 0.882 149 A CB 0.302 19.303 19.000 0.001 0.000 1.136 149 A HN 1.534 nan 8.150 nan 0.000 0.488 150 T N 0.880 115.427 114.554 -0.012 0.000 2.834 150 T HA 0.215 4.565 4.350 -0.000 0.000 0.298 150 T C 1.568 176.260 174.700 -0.013 0.000 0.966 150 T CA -0.009 62.082 62.100 -0.015 0.000 1.141 150 T CB 1.431 70.286 68.868 -0.023 0.000 0.905 150 T HN 0.237 nan 8.240 nan 0.000 0.535 151 V N 2.129 122.036 119.914 -0.012 0.000 2.407 151 V HA 0.232 4.352 4.120 -0.000 0.000 0.245 151 V C 1.093 177.180 176.094 -0.012 0.000 1.041 151 V CA 1.410 63.704 62.300 -0.010 0.000 1.040 151 V CB -0.306 31.512 31.823 -0.008 0.000 0.671 151 V HN 1.034 nan 8.190 nan 0.000 0.455 152 A N -1.089 121.722 122.820 -0.016 0.000 2.488 152 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 152 A C -0.094 177.477 177.584 -0.023 0.000 1.044 152 A CA 0.126 52.153 52.037 -0.017 0.000 0.693 152 A CB 1.333 20.323 19.000 -0.016 0.000 1.272 152 A HN 0.311 nan 8.150 nan 0.000 0.402 153 G N 0.823 109.610 108.800 -0.022 0.000 2.568 153 G HA2 0.723 4.683 3.960 -0.000 0.000 0.293 153 G HA3 0.723 4.683 3.960 -0.000 0.000 0.293 153 G C -2.515 172.367 174.900 -0.031 0.000 1.347 153 G CA -1.592 43.492 45.100 -0.027 0.000 1.039 153 G HN 0.585 nan 8.290 nan 0.000 0.523 154 P HA 0.147 nan 4.420 nan 0.000 0.267 154 P C -0.738 176.544 177.300 -0.030 0.000 1.205 154 P CA 0.410 63.485 63.100 -0.042 0.000 0.765 154 P CB 0.786 32.460 31.700 -0.043 0.000 0.828 155 Q N 1.447 121.227 119.800 -0.034 0.000 2.578 155 Q HA 0.476 4.816 4.340 -0.000 0.000 0.284 155 Q C -1.639 174.359 176.000 -0.003 0.000 0.960 155 Q CA -1.008 54.788 55.803 -0.011 0.000 0.809 155 Q CB 1.900 30.634 28.738 -0.007 0.000 1.462 155 Q HN 0.585 nan 8.270 nan 0.000 0.392 156 Q N 0.269 120.092 119.800 0.038 0.000 2.416 156 Q HA 0.552 4.892 4.340 -0.000 0.000 0.281 156 Q C -0.545 175.502 176.000 0.078 0.000 1.067 156 Q CA -1.018 54.841 55.803 0.093 0.000 0.809 156 Q CB 2.381 31.248 28.738 0.214 0.000 1.418 156 Q HN 0.698 nan 8.270 nan 0.000 0.411 157 R N 1.033 121.587 120.500 0.089 0.000 2.112 157 R HA 0.148 4.488 4.340 -0.000 0.000 0.216 157 R C 0.924 177.248 176.300 0.039 0.000 1.080 157 R CA 1.167 57.300 56.100 0.056 0.000 0.996 157 R CB 0.225 30.559 30.300 0.057 0.000 0.902 157 R HN 0.767 nan 8.270 nan 0.000 0.449 158 G N 0.007 108.838 108.800 0.052 0.000 2.849 158 G HA2 0.133 4.093 3.960 -0.000 0.000 0.174 158 G HA3 0.133 4.093 3.960 -0.000 0.000 0.174 158 G C -0.125 174.721 174.900 -0.091 0.000 1.370 158 G CA -0.135 44.939 45.100 -0.044 0.000 1.040 158 G HN 0.220 nan 8.290 nan 0.000 0.582 159 S N -1.413 114.119 115.700 -0.280 0.000 2.740 159 S HA 0.283 4.753 4.470 -0.000 0.000 0.244 159 S C 0.134 174.521 174.600 -0.356 0.000 1.101 159 S CA -0.476 57.581 58.200 -0.238 0.000 1.123 159 S CB -0.022 63.063 63.200 -0.192 0.000 1.012 159 S HN 0.522 nan 8.310 nan 0.000 0.491 160 H N 0.548 119.465 119.070 -0.255 0.000 2.592 160 H HA 0.420 4.975 4.556 -0.001 0.000 0.265 160 H C -0.622 174.283 175.328 -0.705 0.000 0.955 160 H CA -0.028 55.701 56.048 -0.531 0.000 1.175 160 H CB 0.217 29.511 29.762 -0.780 0.000 1.433 160 H HN 0.464 nan 8.280 nan 0.000 0.537 161 F N 0.417 120.417 119.950 0.084 0.000 2.561 161 F HA 0.433 4.959 4.527 -0.001 0.000 0.321 161 F C 0.276 176.089 175.800 0.021 0.000 1.065 161 F CA -1.408 56.621 58.000 0.048 0.000 0.934 161 F CB 1.772 40.796 39.000 0.040 0.000 1.215 161 F HN -0.275 nan 8.300 nan 0.000 0.471 162 V N -0.651 119.393 119.914 0.216 0.000 2.962 162 V HA 0.783 4.903 4.120 -0.000 0.000 0.313 162 V C -0.494 175.661 176.094 0.101 0.000 1.099 162 V CA -1.029 61.341 62.300 0.116 0.000 0.971 162 V CB 1.169 33.033 31.823 0.068 0.000 1.028 162 V HN 0.598 nan 8.190 nan 0.000 0.430 163 V N 0.000 119.949 119.914 0.059 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.321 62.300 0.034 0.000 1.235 163 V CB 0.000 31.833 31.823 0.017 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556