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 1ewj_1_G DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQEWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 D N 2.331 122.732 120.400 0.003 0.000 2.488 3 D HA 0.373 5.012 4.640 -0.000 0.000 0.238 3 D C 0.298 176.602 176.300 0.007 0.000 1.138 3 D CA 0.953 54.955 54.000 0.003 0.000 0.873 3 D CB 0.467 41.268 40.800 0.002 0.000 1.183 3 D HN 0.698 nan 8.370 nan 0.000 0.458 4 Q N 0.430 120.235 119.800 0.009 0.000 2.574 4 Q HA 0.542 4.882 4.340 -0.000 0.000 0.265 4 Q C -2.294 173.716 176.000 0.017 0.000 0.975 4 Q CA -1.006 54.805 55.803 0.013 0.000 0.923 4 Q CB 0.960 29.708 28.738 0.016 0.000 1.518 4 Q HN 0.386 nan 8.270 nan 0.000 0.401 5 A N 1.822 124.653 122.820 0.019 0.000 2.330 5 A HA 0.857 5.177 4.320 -0.000 0.000 0.327 5 A C -0.405 177.196 177.584 0.029 0.000 1.155 5 A CA -0.001 52.051 52.037 0.024 0.000 0.803 5 A CB 1.567 20.579 19.000 0.019 0.000 1.208 5 A HN 0.773 nan 8.150 nan 0.000 0.477 6 T N 0.430 115.007 114.554 0.039 0.000 2.907 6 T HA 0.804 5.153 4.350 -0.000 0.000 0.292 6 T C -2.811 171.906 174.700 0.029 0.000 1.043 6 T CA -1.654 60.466 62.100 0.034 0.000 1.003 6 T CB 1.323 70.218 68.868 0.045 0.000 1.084 6 T HN 0.412 nan 8.240 nan 0.000 0.483 7 P HA 0.403 nan 4.420 nan 0.000 0.274 7 P C -0.936 176.332 177.300 -0.054 0.000 1.256 7 P CA -0.703 62.386 63.100 -0.018 0.000 0.795 7 P CB 0.343 32.010 31.700 -0.054 0.000 1.038 8 N N -0.014 118.689 118.700 0.006 0.000 2.448 8 N HA 0.399 5.139 4.740 -0.000 0.000 0.279 8 N C -1.042 174.449 175.510 -0.033 0.000 1.025 8 N CA -0.518 52.558 53.050 0.043 0.000 0.898 8 N CB 0.933 39.604 38.487 0.307 0.000 1.303 8 N HN 0.219 nan 8.380 nan 0.000 0.495 9 L N 2.642 123.559 121.223 -0.510 0.000 2.333 9 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 9 L C -2.332 173.877 176.870 -1.103 0.000 1.010 9 L CA -2.117 52.297 54.840 -0.711 0.000 0.818 9 L CB 1.937 43.537 42.059 -0.764 0.000 1.306 9 L HN 0.274 nan 8.230 nan 0.000 0.430 10 P HA 0.208 nan 4.420 nan 0.000 0.286 10 P C -1.115 175.969 177.300 -0.359 0.000 1.261 10 P CA -0.527 61.923 63.100 -1.083 0.000 0.821 10 P CB 1.955 33.081 31.700 -0.957 0.000 1.013 11 S N 1.429 117.016 115.700 -0.188 0.000 2.614 11 S HA 0.348 4.818 4.470 -0.000 0.000 0.288 11 S C 0.753 175.290 174.600 -0.106 0.000 1.137 11 S CA -0.675 57.507 58.200 -0.030 0.000 0.992 11 S CB 0.928 64.246 63.200 0.198 0.000 1.026 11 S HN 0.290 nan 8.310 nan 0.000 0.486 12 R N 1.731 122.162 120.500 -0.115 0.000 2.240 12 R HA 0.163 4.503 4.340 -0.000 0.000 0.203 12 R C -0.539 175.683 176.300 -0.131 0.000 1.011 12 R CA 0.646 56.672 56.100 -0.124 0.000 1.007 12 R CB 0.215 30.453 30.300 -0.103 0.000 0.911 12 R HN 0.601 nan 8.270 nan 0.000 0.468 13 D N -1.085 119.253 120.400 -0.105 0.000 2.312 13 D HA 0.024 4.663 4.640 -0.000 0.000 0.229 13 D C 0.275 176.597 176.300 0.036 0.000 1.337 13 D CA -0.431 53.519 54.000 -0.082 0.000 0.964 13 D CB -0.088 40.686 40.800 -0.044 0.000 1.456 13 D HN -0.102 nan 8.370 nan 0.000 0.547 14 F N 0.819 120.725 119.950 -0.073 0.000 2.214 14 F HA -0.258 4.269 4.527 -0.000 0.000 0.302 14 F C 1.607 177.352 175.800 -0.092 0.000 1.063 14 F CA 0.635 58.573 58.000 -0.102 0.000 1.319 14 F CB 0.246 39.211 39.000 -0.058 0.000 1.046 14 F HN 0.358 nan 8.300 nan 0.000 0.505 15 D N -0.005 120.474 120.400 0.133 0.000 2.084 15 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 15 D C 2.297 178.621 176.300 0.040 0.000 0.985 15 D CA 1.588 55.627 54.000 0.065 0.000 0.826 15 D CB -0.464 40.362 40.800 0.042 0.000 0.978 15 D HN 0.107 nan 8.370 nan 0.000 0.456 16 S N 0.156 115.874 115.700 0.029 0.000 2.356 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 16 S C 2.117 176.742 174.600 0.042 0.000 1.032 16 S CA 1.427 59.642 58.200 0.026 0.000 1.005 16 S CB -0.692 62.508 63.200 0.000 0.000 0.867 16 S HN 0.246 nan 8.310 nan 0.000 0.449 17 T N 2.855 117.413 114.554 0.006 0.000 2.529 17 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 17 T C 2.230 176.972 174.700 0.070 0.000 1.110 17 T CA 1.652 63.746 62.100 -0.010 0.000 1.192 17 T CB -0.921 67.800 68.868 -0.244 0.000 0.864 17 T HN 0.490 nan 8.240 nan 0.000 0.407 18 A N 1.609 124.395 122.820 -0.056 0.000 1.929 18 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 18 A C 2.628 180.247 177.584 0.058 0.000 1.211 18 A CA 2.720 54.737 52.037 -0.033 0.000 0.657 18 A CB -1.389 17.579 19.000 -0.054 0.000 0.827 18 A HN 0.614 nan 8.150 nan 0.000 0.462 19 A N -1.414 121.442 122.820 0.059 0.000 1.865 19 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 19 A C 2.112 179.732 177.584 0.059 0.000 1.191 19 A CA 1.829 53.899 52.037 0.054 0.000 0.623 19 A CB -0.807 18.223 19.000 0.050 0.000 0.826 19 A HN 0.868 nan 8.150 nan 0.000 0.444 20 F N -0.809 119.097 119.950 -0.072 0.000 2.102 20 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 20 F C 2.113 177.797 175.800 -0.193 0.000 1.105 20 F CA 1.873 59.777 58.000 -0.160 0.000 1.239 20 F CB -0.412 38.438 39.000 -0.251 0.000 0.991 20 F HN 0.298 nan 8.300 nan 0.000 0.474 21 Y N 0.356 120.618 120.300 -0.063 0.000 2.373 21 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 21 Y C 2.395 178.277 175.900 -0.030 0.000 1.129 21 Y CA 1.464 59.478 58.100 -0.142 0.000 1.226 21 Y CB -0.571 37.779 38.460 -0.183 0.000 1.000 21 Y HN 0.145 nan 8.280 nan 0.000 0.549 22 E N 0.013 120.276 120.200 0.106 0.000 2.204 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 22 E C 2.029 178.633 176.600 0.007 0.000 0.990 22 E CA 0.724 57.177 56.400 0.087 0.000 0.821 22 E CB -0.020 29.709 29.700 0.047 0.000 0.750 22 E HN 0.309 nan 8.360 nan 0.000 0.477 23 R N -0.392 120.044 120.500 -0.107 0.000 2.235 23 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 23 R C 1.056 177.256 176.300 -0.167 0.000 1.059 23 R CA 0.554 56.557 56.100 -0.162 0.000 0.997 23 R CB 0.209 30.352 30.300 -0.261 0.000 0.884 23 R HN 0.130 nan 8.270 nan 0.000 0.462 24 L N -1.230 119.924 121.223 -0.115 0.000 2.741 24 L HA 0.354 4.694 4.340 -0.000 0.000 0.237 24 L C 0.972 177.884 176.870 0.069 0.000 1.178 24 L CA 0.225 55.019 54.840 -0.076 0.000 0.973 24 L CB 1.014 43.034 42.059 -0.064 0.000 1.255 24 L HN 0.299 nan 8.230 nan 0.000 0.498 25 G N -0.791 108.046 108.800 0.063 0.000 2.175 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 25 G C 0.130 175.037 174.900 0.011 0.000 0.982 25 G CA -0.536 44.574 45.100 0.015 0.000 0.641 25 G HN 0.153 nan 8.290 nan 0.000 0.527 26 F N 1.258 121.256 119.950 0.079 0.000 2.389 26 F HA 0.578 5.105 4.527 -0.000 0.000 0.337 26 F C 1.167 177.004 175.800 0.062 0.000 1.112 26 F CA 0.860 58.920 58.000 0.101 0.000 1.192 26 F CB 1.616 40.716 39.000 0.168 0.000 1.185 26 F HN 0.239 nan 8.300 nan 0.000 0.552 27 G N 2.558 111.487 108.800 0.214 0.000 2.563 27 G HA2 0.611 4.571 3.960 -0.000 0.000 0.302 27 G HA3 0.611 4.571 3.960 -0.000 0.000 0.302 27 G C -1.280 173.700 174.900 0.133 0.000 1.301 27 G CA -0.870 44.308 45.100 0.131 0.000 0.965 27 G HN 0.550 nan 8.290 nan 0.000 0.480 28 I N 1.720 122.341 120.570 0.086 0.000 2.452 28 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 28 I C 1.000 177.170 176.117 0.088 0.000 1.079 28 I CA -0.239 61.103 61.300 0.069 0.000 1.387 28 I CB 1.632 39.643 38.000 0.018 0.000 1.404 28 I HN 0.179 nan 8.210 nan 0.000 0.522 29 V N 7.398 127.390 119.914 0.131 0.000 2.992 29 V HA 0.115 4.234 4.120 -0.000 0.000 0.250 29 V C 0.030 176.274 176.094 0.249 0.000 1.090 29 V CA 0.733 63.131 62.300 0.162 0.000 1.101 29 V CB 0.068 31.992 31.823 0.168 0.000 0.743 29 V HN 0.654 nan 8.190 nan 0.000 0.468 30 F N -0.101 119.890 119.950 0.067 0.000 2.672 30 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 30 F C -0.951 174.890 175.800 0.067 0.000 1.113 30 F CA -1.031 57.016 58.000 0.078 0.000 0.996 30 F CB 1.182 40.250 39.000 0.113 0.000 1.286 30 F HN -0.152 nan 8.300 nan 0.000 0.441 31 R N 4.390 124.346 120.500 -0.906 0.000 2.522 31 R HA 0.406 4.746 4.340 -0.000 0.000 0.283 31 R C -1.974 173.913 176.300 -0.688 0.000 1.074 31 R CA -0.410 55.342 56.100 -0.580 0.000 0.925 31 R CB 1.614 31.748 30.300 -0.275 0.000 1.205 31 R HN 0.801 nan 8.270 nan 0.000 0.436 32 D N 1.571 121.797 120.400 -0.291 0.000 2.658 32 D HA 0.508 5.148 4.640 -0.000 0.000 0.243 32 D C 0.507 176.915 176.300 0.180 0.000 1.159 32 D CA 0.070 54.061 54.000 -0.015 0.000 1.084 32 D CB 1.690 42.674 40.800 0.308 0.000 1.227 32 D HN 0.505 nan 8.370 nan 0.000 0.636 33 A N -0.992 121.977 122.820 0.249 0.000 1.956 33 A HA 0.274 4.594 4.320 -0.000 0.000 0.212 33 A C 1.411 179.247 177.584 0.420 0.000 1.188 33 A CA 1.361 53.559 52.037 0.268 0.000 0.675 33 A CB -0.136 18.963 19.000 0.165 0.000 0.845 33 A HN 0.422 nan 8.150 nan 0.000 0.455 34 G N -2.418 106.670 108.800 0.481 0.000 3.774 34 G HA2 0.415 4.375 3.960 -0.000 0.000 0.287 34 G HA3 0.415 4.375 3.960 -0.000 0.000 0.287 34 G C -0.365 175.067 174.900 0.886 0.000 1.030 34 G CA -0.264 45.188 45.100 0.587 0.000 0.824 34 G HN 0.323 nan 8.290 nan 0.000 0.518 35 W N -0.213 121.375 121.300 0.479 0.000 3.248 35 W HA 0.644 5.304 4.660 -0.000 0.000 0.311 35 W C -2.025 174.410 176.519 -0.140 0.000 1.258 35 W CA -0.909 56.575 57.345 0.232 0.000 1.191 35 W CB 1.958 31.612 29.460 0.324 0.000 1.389 35 W HN -0.060 nan 8.180 nan 0.000 0.561 36 M N 5.441 124.803 119.600 -0.397 0.000 2.325 36 M HA 0.449 4.929 4.480 -0.000 0.000 0.285 36 M C -2.244 173.975 176.300 -0.135 0.000 1.119 36 M CA -0.312 54.794 55.300 -0.324 0.000 0.959 36 M CB 1.875 34.005 32.600 -0.783 0.000 1.737 36 M HN 0.286 nan 8.290 nan 0.000 0.486 37 I N 6.050 126.682 120.570 0.103 0.000 2.382 37 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 37 I C -0.845 175.359 176.117 0.144 0.000 1.007 37 I CA -0.630 60.760 61.300 0.150 0.000 1.142 37 I CB 1.400 39.562 38.000 0.269 0.000 1.289 37 I HN 0.609 nan 8.210 nan 0.000 0.453 38 L N 5.968 127.287 121.223 0.161 0.000 2.360 38 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 38 L C -0.300 176.818 176.870 0.414 0.000 1.057 38 L CA -0.518 54.467 54.840 0.243 0.000 0.803 38 L CB 1.616 43.743 42.059 0.113 0.000 1.207 38 L HN 0.611 nan 8.230 nan 0.000 0.445 39 Q N 2.433 122.511 119.800 0.463 0.000 2.353 39 Q HA 0.381 4.721 4.340 -0.000 0.000 0.275 39 Q C -1.339 174.546 176.000 -0.191 0.000 1.029 39 Q CA -0.829 55.098 55.803 0.206 0.000 0.848 39 Q CB 2.442 31.245 28.738 0.107 0.000 1.390 39 Q HN 0.569 nan 8.270 nan 0.000 0.401 40 R N 2.751 122.879 120.500 -0.620 0.000 2.718 40 R HA 0.435 4.775 4.340 -0.000 0.000 0.266 40 R C -0.182 175.911 176.300 -0.344 0.000 1.776 40 R CA 0.842 56.544 56.100 -0.663 0.000 1.567 40 R CB 0.387 29.866 30.300 -1.368 0.000 1.336 40 R HN 1.003 nan 8.270 nan 0.000 0.619 41 G N 3.009 111.707 108.800 -0.170 0.000 2.603 41 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.245 41 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.245 41 G C 0.152 175.016 174.900 -0.061 0.000 1.195 41 G CA 0.214 45.260 45.100 -0.090 0.000 0.953 41 G HN 0.461 nan 8.290 nan 0.000 0.566 42 D N 0.816 121.192 120.400 -0.040 0.000 2.305 42 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 42 D C 1.439 177.740 176.300 0.002 0.000 0.974 42 D CA 0.254 54.247 54.000 -0.011 0.000 0.871 42 D CB 0.129 40.928 40.800 -0.002 0.000 0.947 42 D HN 0.338 nan 8.370 nan 0.000 0.516 43 L N 1.450 122.663 121.223 -0.016 0.000 2.462 43 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 43 L C 0.305 177.245 176.870 0.118 0.000 1.166 43 L CA 0.152 55.024 54.840 0.053 0.000 0.880 43 L CB 0.322 42.422 42.059 0.068 0.000 1.142 43 L HN -0.046 nan 8.230 nan 0.000 0.473 44 M N 5.516 125.211 119.600 0.160 0.000 2.271 44 M HA 0.608 5.087 4.480 -0.000 0.000 0.285 44 M C -1.909 174.468 176.300 0.128 0.000 1.059 44 M CA -0.283 55.124 55.300 0.179 0.000 0.940 44 M CB 1.630 34.295 32.600 0.108 0.000 1.636 44 M HN 0.347 nan 8.290 nan 0.000 0.460 45 L N 2.551 123.836 121.223 0.103 0.000 2.301 45 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 45 L C -0.461 176.288 176.870 -0.202 0.000 1.016 45 L CA -0.765 53.994 54.840 -0.135 0.000 0.821 45 L CB 2.267 44.133 42.059 -0.321 0.000 1.346 45 L HN 0.697 nan 8.230 nan 0.000 0.429 46 E N 0.329 120.256 120.200 -0.454 0.000 2.343 46 E HA 0.654 5.004 4.350 -0.000 0.000 0.270 46 E C -1.769 174.256 176.600 -0.959 0.000 0.895 46 E CA -0.641 55.473 56.400 -0.477 0.000 0.767 46 E CB 2.846 32.412 29.700 -0.224 0.000 1.248 46 E HN 0.206 nan 8.360 nan 0.000 0.440 47 F N 1.134 120.619 119.950 -0.775 0.000 2.588 47 F HA 0.520 5.047 4.527 -0.000 0.000 0.310 47 F C -0.674 174.731 175.800 -0.660 0.000 1.082 47 F CA -0.973 56.634 58.000 -0.655 0.000 0.929 47 F CB 1.361 40.060 39.000 -0.502 0.000 1.254 47 F HN 0.367 nan 8.300 nan 0.000 0.455 48 F N 0.370 120.254 119.950 -0.110 0.000 2.576 48 F HA 0.893 5.420 4.527 -0.000 0.000 0.313 48 F C -0.647 175.332 175.800 0.298 0.000 1.078 48 F CA -1.990 56.090 58.000 0.133 0.000 0.921 48 F CB 0.828 39.855 39.000 0.045 0.000 1.232 48 F HN 0.606 nan 8.300 nan 0.000 0.459 49 A N 2.015 125.116 122.820 0.468 0.000 2.484 49 A HA 0.311 4.631 4.320 -0.000 0.000 0.268 49 A C -0.762 176.979 177.584 0.261 0.000 1.114 49 A CA 0.104 52.165 52.037 0.039 0.000 0.780 49 A CB -0.774 18.123 19.000 -0.172 0.000 1.061 49 A HN 0.888 nan 8.150 nan 0.000 0.505 50 H N 5.539 124.618 119.070 0.016 0.000 2.379 50 H HA 0.307 4.862 4.556 -0.000 0.000 0.229 50 H C -2.062 173.261 175.328 -0.007 0.000 1.423 50 H CA -2.207 53.887 56.048 0.076 0.000 1.375 50 H CB 0.722 30.511 29.762 0.045 0.000 1.592 50 H HN 0.416 nan 8.280 nan 0.000 0.507 51 P HA -0.093 nan 4.420 nan 0.000 0.216 51 P C 1.288 178.586 177.300 -0.003 0.000 1.150 51 P CA 1.450 64.557 63.100 0.013 0.000 0.843 51 P CB -0.023 31.688 31.700 0.018 0.000 0.787 52 G N -0.091 108.765 108.800 0.093 0.000 3.332 52 G HA2 0.231 4.191 3.960 -0.000 0.000 0.242 52 G HA3 0.231 4.191 3.960 -0.000 0.000 0.242 52 G C 0.267 175.111 174.900 -0.094 0.000 1.276 52 G CA -0.250 44.882 45.100 0.054 0.000 0.988 52 G HN 0.271 nan 8.290 nan 0.000 0.517 53 L N -0.578 120.424 121.223 -0.369 0.000 2.334 53 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 53 L C -1.042 175.707 176.870 -0.202 0.000 1.075 53 L CA -0.832 53.714 54.840 -0.490 0.000 0.804 53 L CB 1.808 43.389 42.059 -0.796 0.000 1.174 53 L HN -0.110 nan 8.230 nan 0.000 0.438 54 D N 5.306 125.638 120.400 -0.113 0.000 2.460 54 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 54 D C -1.998 174.238 176.300 -0.106 0.000 1.079 54 D CA -2.186 51.772 54.000 -0.070 0.000 0.864 54 D CB 1.905 42.699 40.800 -0.010 0.000 1.048 54 D HN 0.366 nan 8.370 nan 0.000 0.523 55 P HA -0.086 nan 4.420 nan 0.000 0.220 55 P C 1.304 178.374 177.300 -0.383 0.000 1.144 55 P CA 0.868 63.726 63.100 -0.402 0.000 0.800 55 P CB 0.328 31.566 31.700 -0.770 0.000 0.772 56 L N -2.505 118.598 121.223 -0.201 0.000 2.529 56 L HA 0.191 4.531 4.340 -0.000 0.000 0.223 56 L C 1.952 178.792 176.870 -0.050 0.000 1.113 56 L CA 0.595 55.378 54.840 -0.095 0.000 0.861 56 L CB -0.283 41.784 42.059 0.014 0.000 1.012 56 L HN -0.070 nan 8.230 nan 0.000 0.461 57 A N -1.033 121.776 122.820 -0.018 0.000 2.419 57 A HA 0.127 4.447 4.320 -0.000 0.000 0.233 57 A C 1.113 178.771 177.584 0.122 0.000 1.217 57 A CA 0.078 52.148 52.037 0.055 0.000 0.944 57 A CB 0.126 19.184 19.000 0.097 0.000 1.025 57 A HN 0.247 nan 8.150 nan 0.000 0.524 58 S N -1.312 114.434 115.700 0.077 0.000 2.563 58 S HA 0.069 4.539 4.470 -0.000 0.000 0.284 58 S C 0.051 174.731 174.600 0.132 0.000 1.331 58 S CA 0.274 58.586 58.200 0.187 0.000 1.047 58 S CB 0.066 63.360 63.200 0.156 0.000 0.859 58 S HN 0.440 nan 8.310 nan 0.000 0.514 59 W N 2.494 123.787 121.300 -0.012 0.000 2.862 59 W HA 0.429 5.089 4.660 -0.000 0.000 0.376 59 W C -0.467 175.986 176.519 -0.111 0.000 1.028 59 W CA -0.939 56.354 57.345 -0.087 0.000 1.757 59 W CB 0.051 29.419 29.460 -0.154 0.000 1.128 59 W HN 0.564 nan 8.180 nan 0.000 0.566 60 F N 2.052 122.107 119.950 0.174 0.000 2.484 60 F HA 0.339 4.866 4.527 -0.000 0.000 0.360 60 F C 1.173 177.004 175.800 0.052 0.000 1.101 60 F CA 0.473 58.539 58.000 0.110 0.000 1.251 60 F CB 0.758 39.803 39.000 0.076 0.000 1.132 60 F HN -0.218 nan 8.300 nan 0.000 0.570 61 S N 2.242 118.088 115.700 0.244 0.000 2.595 61 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 61 S C -0.958 173.708 174.600 0.110 0.000 1.145 61 S CA -0.948 57.335 58.200 0.138 0.000 0.825 61 S CB 1.223 64.473 63.200 0.084 0.000 1.107 61 S HN 1.169 nan 8.310 nan 0.000 0.461 62 C N 0.132 119.478 119.300 0.077 0.000 3.323 62 C HA 0.931 5.390 4.460 -0.000 0.000 0.324 62 C C -0.687 174.332 174.990 0.047 0.000 1.428 62 C CA -0.583 58.466 59.018 0.052 0.000 1.368 62 C CB 0.672 28.428 27.740 0.027 0.000 1.731 62 C HN 1.177 nan 8.230 nan 0.000 0.455 63 C N 1.624 120.943 119.300 0.032 0.000 2.417 63 C HA 0.716 5.176 4.460 -0.000 0.000 0.324 63 C C -0.313 174.691 174.990 0.024 0.000 1.240 63 C CA -0.444 58.590 59.018 0.027 0.000 1.632 63 C CB 0.519 28.263 27.740 0.007 0.000 2.241 63 C HN 0.834 nan 8.230 nan 0.000 0.499 64 L N 3.806 125.037 121.223 0.014 0.000 2.337 64 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 64 L C 0.126 176.975 176.870 -0.035 0.000 1.018 64 L CA -0.163 54.666 54.840 -0.018 0.000 0.876 64 L CB 0.363 42.376 42.059 -0.076 0.000 1.236 64 L HN 0.670 nan 8.230 nan 0.000 0.436 65 R N 4.387 124.880 120.500 -0.012 0.000 2.296 65 R HA 0.434 4.774 4.340 -0.000 0.000 0.327 65 R C -0.577 175.715 176.300 -0.013 0.000 1.137 65 R CA -0.414 55.686 56.100 -0.000 0.000 1.020 65 R CB 0.381 30.689 30.300 0.013 0.000 1.110 65 R HN 0.470 nan 8.270 nan 0.000 0.499 66 L N 0.995 122.198 121.223 -0.032 0.000 2.448 66 L HA 0.225 4.565 4.340 -0.000 0.000 0.258 66 L C 1.046 177.919 176.870 0.006 0.000 1.104 66 L CA -0.453 54.369 54.840 -0.030 0.000 0.800 66 L CB 0.724 42.739 42.059 -0.073 0.000 1.241 66 L HN 0.350 nan 8.230 nan 0.000 0.472 67 D N -1.000 119.410 120.400 0.017 0.000 2.324 67 D HA -0.006 4.634 4.640 -0.000 0.000 0.212 67 D C -0.118 176.204 176.300 0.038 0.000 0.984 67 D CA 0.948 54.964 54.000 0.026 0.000 0.885 67 D CB 0.375 41.190 40.800 0.025 0.000 0.996 67 D HN 0.415 nan 8.370 nan 0.000 0.505 68 D N 0.644 121.076 120.400 0.054 0.000 2.400 68 D HA 0.038 4.678 4.640 -0.000 0.000 0.272 68 D C 1.055 177.424 176.300 0.114 0.000 1.220 68 D CA -0.412 53.633 54.000 0.075 0.000 0.897 68 D CB 0.558 41.406 40.800 0.080 0.000 1.134 68 D HN -0.180 nan 8.370 nan 0.000 0.507 69 L N 3.330 124.610 121.223 0.094 0.000 2.042 69 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 69 L C 1.923 178.917 176.870 0.207 0.000 1.076 69 L CA 2.535 57.451 54.840 0.127 0.000 0.749 69 L CB -0.797 41.304 42.059 0.070 0.000 0.893 69 L HN 0.328 nan 8.230 nan 0.000 0.432 70 A N -0.279 122.631 122.820 0.149 0.000 1.851 70 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 70 A C 2.303 180.014 177.584 0.212 0.000 1.195 70 A CA 2.020 54.158 52.037 0.168 0.000 0.622 70 A CB -1.007 18.055 19.000 0.103 0.000 0.831 70 A HN 0.682 nan 8.150 nan 0.000 0.444 71 E N -1.006 119.295 120.200 0.169 0.000 2.070 71 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 71 E C 1.935 178.637 176.600 0.170 0.000 1.004 71 E CA 1.778 58.262 56.400 0.140 0.000 0.805 71 E CB -0.431 29.337 29.700 0.113 0.000 0.744 71 E HN 0.579 nan 8.360 nan 0.000 0.451 72 F N 0.570 120.579 119.950 0.098 0.000 2.102 72 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 72 F C 2.395 178.272 175.800 0.128 0.000 1.105 72 F CA 1.919 59.983 58.000 0.106 0.000 1.239 72 F CB -0.579 38.498 39.000 0.129 0.000 0.991 72 F HN 0.115 nan 8.300 nan 0.000 0.474 73 Y N 1.090 121.544 120.300 0.256 0.000 2.274 73 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 73 Y C 2.580 178.486 175.900 0.009 0.000 1.145 73 Y CA 1.646 59.834 58.100 0.146 0.000 1.203 73 Y CB -0.530 38.026 38.460 0.160 0.000 0.984 73 Y HN -0.016 nan 8.280 nan 0.000 0.533 74 R N -0.121 120.390 120.500 0.018 0.000 2.081 74 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 74 R C 2.356 178.544 176.300 -0.187 0.000 1.131 74 R CA 1.972 58.025 56.100 -0.078 0.000 0.960 74 R CB -0.139 30.163 30.300 0.004 0.000 0.856 74 R HN 0.544 nan 8.270 nan 0.000 0.436 75 Q N -0.202 119.468 119.800 -0.217 0.000 1.993 75 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 75 Q C 2.460 178.264 176.000 -0.327 0.000 0.984 75 Q CA 1.600 57.240 55.803 -0.271 0.000 0.837 75 Q CB -0.663 27.867 28.738 -0.347 0.000 0.902 75 Q HN 0.394 nan 8.270 nan 0.000 0.423 76 C N 1.481 120.528 119.300 -0.421 0.000 2.375 76 C HA -0.165 4.295 4.460 -0.000 0.000 0.274 76 C C 2.694 177.494 174.990 -0.316 0.000 1.190 76 C CA 0.875 59.676 59.018 -0.363 0.000 1.775 76 C CB -0.773 26.784 27.740 -0.305 0.000 2.067 76 C HN 0.432 nan 8.230 nan 0.000 0.463 77 K N 0.918 121.076 120.400 -0.404 0.000 2.026 77 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 77 K C 2.403 178.882 176.600 -0.202 0.000 1.048 77 K CA 1.956 58.047 56.287 -0.327 0.000 0.929 77 K CB -0.890 31.380 32.500 -0.383 0.000 0.713 77 K HN 0.661 nan 8.250 nan 0.000 0.439 78 S N 0.904 116.491 115.700 -0.188 0.000 2.399 78 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 78 S C 1.791 176.314 174.600 -0.129 0.000 1.022 78 S CA 1.273 59.391 58.200 -0.136 0.000 0.983 78 S CB -0.495 62.631 63.200 -0.123 0.000 0.803 78 S HN 0.093 nan 8.310 nan 0.000 0.480 79 V N -1.419 118.399 119.914 -0.159 0.000 3.602 79 V HA 0.580 4.700 4.120 -0.000 0.000 0.289 79 V C 1.533 177.558 176.094 -0.116 0.000 1.265 79 V CA 0.081 62.292 62.300 -0.147 0.000 1.202 79 V CB -1.418 30.284 31.823 -0.203 0.000 1.012 79 V HN 0.805 nan 8.190 nan 0.000 0.431 80 G N 0.700 109.438 108.800 -0.103 0.000 2.148 80 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 80 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 80 G C 0.024 174.892 174.900 -0.053 0.000 0.981 80 G CA 0.252 45.308 45.100 -0.073 0.000 0.670 80 G HN 0.641 nan 8.290 nan 0.000 0.528 81 I N 0.652 121.185 120.570 -0.062 0.000 2.598 81 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 81 I C 1.012 177.117 176.117 -0.019 0.000 1.140 81 I CA -0.261 61.033 61.300 -0.010 0.000 1.420 81 I CB 0.689 38.696 38.000 0.013 0.000 1.387 81 I HN 0.055 nan 8.210 nan 0.000 0.553 82 Q N 5.283 125.083 119.800 0.001 0.000 2.337 82 Q HA 0.010 4.350 4.340 -0.000 0.000 0.270 82 Q C 0.373 176.381 176.000 0.013 0.000 1.002 82 Q CA 0.593 56.394 55.803 -0.004 0.000 0.888 82 Q CB 0.527 29.261 28.738 -0.007 0.000 1.222 82 Q HN 0.413 nan 8.270 nan 0.000 0.400 83 E N 1.660 121.861 120.200 0.003 0.000 2.311 83 E HA 0.026 4.376 4.350 -0.000 0.000 0.198 83 E C -0.201 176.393 176.600 -0.010 0.000 1.115 83 E CA -0.085 56.321 56.400 0.010 0.000 1.140 83 E CB 0.392 30.094 29.700 0.003 0.000 1.204 83 E HN 0.583 nan 8.360 nan 0.000 0.446 84 T N -1.622 112.937 114.554 0.009 0.000 2.770 84 T HA 0.126 4.476 4.350 -0.000 0.000 0.281 84 T C 1.025 175.750 174.700 0.042 0.000 0.981 84 T CA -0.124 61.982 62.100 0.011 0.000 0.955 84 T CB 1.449 70.321 68.868 0.007 0.000 1.060 84 T HN -0.066 nan 8.240 nan 0.000 0.531 85 S N 0.277 116.005 115.700 0.047 0.000 2.559 85 S HA 0.389 4.859 4.470 -0.000 0.000 0.226 85 S C -0.057 174.580 174.600 0.061 0.000 1.000 85 S CA -0.424 57.823 58.200 0.079 0.000 0.948 85 S CB 0.239 63.489 63.200 0.084 0.000 0.870 85 S HN 0.582 nan 8.310 nan 0.000 0.497 86 S N 0.594 116.319 115.700 0.043 0.000 2.536 86 S HA 0.738 5.208 4.470 -0.000 0.000 0.298 86 S C 0.190 174.809 174.600 0.032 0.000 1.083 86 S CA -0.078 58.144 58.200 0.036 0.000 0.995 86 S CB 1.559 64.770 63.200 0.018 0.000 1.058 86 S HN 0.703 nan 8.310 nan 0.000 0.488 87 G N 1.400 110.233 108.800 0.055 0.000 2.877 87 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.279 87 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.279 87 G C -1.164 173.796 174.900 0.099 0.000 1.431 87 G CA 0.213 45.332 45.100 0.032 0.000 0.883 87 G HN 1.341 nan 8.290 nan 0.000 0.547 88 Y N -2.256 118.022 120.300 -0.038 0.000 2.562 88 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 88 Y C -2.111 173.740 175.900 -0.082 0.000 1.045 88 Y CA -2.363 55.702 58.100 -0.059 0.000 1.028 88 Y CB 0.622 39.036 38.460 -0.077 0.000 1.297 88 Y HN 0.674 nan 8.280 nan 0.000 0.463 89 P HA 0.596 nan 4.420 nan 0.000 0.276 89 P C -1.292 176.037 177.300 0.048 0.000 1.244 89 P CA -0.576 62.535 63.100 0.019 0.000 0.801 89 P CB 1.757 33.370 31.700 -0.145 0.000 1.006 90 R N 0.228 120.780 120.500 0.086 0.000 2.747 90 R HA 0.827 5.167 4.340 -0.000 0.000 0.272 90 R C -0.995 175.387 176.300 0.136 0.000 1.032 90 R CA -1.074 55.082 56.100 0.094 0.000 0.896 90 R CB 0.902 31.254 30.300 0.086 0.000 1.253 90 R HN 0.485 nan 8.270 nan 0.000 0.461 91 I N -2.757 117.899 120.570 0.145 0.000 2.827 91 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 91 I C -1.440 174.827 176.117 0.250 0.000 1.235 91 I CA -1.108 60.324 61.300 0.220 0.000 1.021 91 I CB 2.608 40.741 38.000 0.222 0.000 1.259 91 I HN 0.797 nan 8.210 nan 0.000 0.427 92 H N 3.075 122.270 119.070 0.209 0.000 2.547 92 H HA 0.785 5.341 4.556 -0.000 0.000 0.342 92 H C -0.112 175.296 175.328 0.133 0.000 1.048 92 H CA -0.366 55.773 56.048 0.151 0.000 1.204 92 H CB 1.866 31.680 29.762 0.086 0.000 1.493 92 H HN 1.044 nan 8.280 nan 0.000 0.511 93 A N 5.373 128.256 122.820 0.106 0.000 2.547 93 A HA 0.176 4.496 4.320 -0.000 0.000 0.233 93 A C -2.215 175.285 177.584 -0.141 0.000 1.067 93 A CA -0.982 50.933 52.037 -0.203 0.000 0.763 93 A CB -0.419 18.499 19.000 -0.137 0.000 1.007 93 A HN 0.644 nan 8.150 nan 0.000 0.506 94 P HA 0.150 nan 4.420 nan 0.000 0.261 94 P C -0.501 176.737 177.300 -0.102 0.000 1.183 94 P CA 0.647 63.628 63.100 -0.199 0.000 0.761 94 P CB 0.357 31.917 31.700 -0.234 0.000 0.785 95 E N 1.799 121.951 120.200 -0.079 0.000 2.272 95 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 95 E C -0.934 175.574 176.600 -0.155 0.000 0.877 95 E CA -1.191 55.160 56.400 -0.083 0.000 0.755 95 E CB 1.530 31.201 29.700 -0.048 0.000 1.192 95 E HN 0.223 nan 8.360 nan 0.000 0.422 96 L N 3.730 124.858 121.223 -0.159 0.000 2.513 96 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 96 L C -0.418 176.272 176.870 -0.300 0.000 1.187 96 L CA 0.676 55.377 54.840 -0.231 0.000 0.895 96 L CB 0.313 42.270 42.059 -0.169 0.000 1.147 96 L HN 0.447 nan 8.230 nan 0.000 0.483 97 Q N 3.080 122.564 119.800 -0.527 0.000 2.227 97 Q HA 0.081 4.421 4.340 -0.000 0.000 0.245 97 Q C 0.706 176.363 176.000 -0.573 0.000 0.926 97 Q CA -0.287 55.133 55.803 -0.639 0.000 0.895 97 Q CB 1.337 29.374 28.738 -1.167 0.000 1.230 97 Q HN 0.673 nan 8.270 nan 0.000 0.450 98 E N 1.546 121.567 120.200 -0.299 0.000 2.339 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 98 E C 0.648 177.232 176.600 -0.025 0.000 1.015 98 E CA 1.480 57.820 56.400 -0.099 0.000 0.841 98 E CB 0.160 29.882 29.700 0.038 0.000 0.754 98 E HN 0.632 nan 8.360 nan 0.000 0.508 99 W N -1.631 119.663 121.300 -0.010 0.000 3.325 99 W HA 0.492 5.152 4.660 -0.000 0.000 0.370 99 W C 0.698 177.214 176.519 -0.006 0.000 1.169 99 W CA 0.179 57.520 57.345 -0.007 0.000 1.874 99 W CB -0.499 28.957 29.460 -0.006 0.000 1.076 99 W HN 0.163 nan 8.180 nan 0.000 0.684 100 G N 0.968 109.634 108.800 -0.223 0.000 2.179 100 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.260 100 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.260 100 G C 0.359 175.088 174.900 -0.286 0.000 0.977 100 G CA -0.037 44.955 45.100 -0.179 0.000 0.641 100 G HN 0.710 nan 8.290 nan 0.000 0.533 101 G N -1.040 107.304 108.800 -0.761 0.000 2.454 101 G HA2 0.627 4.587 3.960 -0.000 0.000 0.329 101 G HA3 0.627 4.587 3.960 -0.000 0.000 0.329 101 G C -0.355 174.141 174.900 -0.673 0.000 1.177 101 G CA 0.244 44.945 45.100 -0.666 0.000 0.951 101 G HN 0.518 nan 8.290 nan 0.000 0.485 102 T N 2.186 116.561 114.554 -0.297 0.000 2.738 102 T HA 0.461 4.811 4.350 -0.000 0.000 0.298 102 T C -0.003 174.630 174.700 -0.111 0.000 0.962 102 T CA -0.056 61.918 62.100 -0.210 0.000 0.972 102 T CB 0.514 69.312 68.868 -0.117 0.000 0.928 102 T HN 0.475 nan 8.240 nan 0.000 0.474 103 M N 3.473 123.007 119.600 -0.110 0.000 2.326 103 M HA 0.746 5.226 4.480 -0.000 0.000 0.306 103 M C -1.337 174.973 176.300 0.015 0.000 1.054 103 M CA -0.807 54.515 55.300 0.036 0.000 0.922 103 M CB 1.523 34.250 32.600 0.212 0.000 1.632 103 M HN 0.612 nan 8.290 nan 0.000 0.436 104 A N 3.390 126.240 122.820 0.051 0.000 2.311 104 A HA 0.956 5.275 4.320 -0.000 0.000 0.334 104 A C -0.940 176.722 177.584 0.131 0.000 1.139 104 A CA -0.607 51.474 52.037 0.072 0.000 0.830 104 A CB 1.244 20.288 19.000 0.073 0.000 1.234 104 A HN 1.006 nan 8.150 nan 0.000 0.483 105 A N 0.522 123.443 122.820 0.168 0.000 2.331 105 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 105 A C -1.053 176.664 177.584 0.222 0.000 1.138 105 A CA -0.392 51.743 52.037 0.164 0.000 0.790 105 A CB 0.829 19.891 19.000 0.104 0.000 1.206 105 A HN 1.635 nan 8.150 nan 0.000 0.470 106 L N 3.183 124.531 121.223 0.208 0.000 2.385 106 L HA 0.752 5.092 4.340 -0.000 0.000 0.273 106 L C -1.349 175.622 176.870 0.168 0.000 0.990 106 L CA -0.332 54.645 54.840 0.229 0.000 0.821 106 L CB 2.190 44.434 42.059 0.309 0.000 1.279 106 L HN 0.407 nan 8.230 nan 0.000 0.412 107 V N 4.475 124.468 119.914 0.132 0.000 2.409 107 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 107 V C -0.433 175.645 176.094 -0.028 0.000 1.020 107 V CA -0.673 61.665 62.300 0.064 0.000 0.848 107 V CB 1.363 33.225 31.823 0.065 0.000 0.990 107 V HN 0.897 nan 8.190 nan 0.000 0.430 108 D N 6.137 126.473 120.400 -0.106 0.000 2.451 108 D HA 0.312 4.952 4.640 -0.000 0.000 0.259 108 D C -1.908 174.156 176.300 -0.394 0.000 1.201 108 D CA -2.099 51.646 54.000 -0.426 0.000 1.028 108 D CB 0.853 41.513 40.800 -0.233 0.000 1.095 108 D HN 0.208 nan 8.370 nan 0.000 0.539 109 P HA -0.086 nan 4.420 nan 0.000 0.218 109 P C 0.156 177.391 177.300 -0.108 0.000 1.146 109 P CA 1.176 64.125 63.100 -0.252 0.000 0.813 109 P CB 0.110 31.628 31.700 -0.304 0.000 0.778 110 D N -1.465 118.836 120.400 -0.165 0.000 2.460 110 D HA 0.156 4.796 4.640 -0.000 0.000 0.229 110 D C 1.302 177.448 176.300 -0.257 0.000 1.170 110 D CA 0.344 54.237 54.000 -0.179 0.000 0.827 110 D CB -0.366 40.357 40.800 -0.128 0.000 0.973 110 D HN 0.102 nan 8.370 nan 0.000 0.496 111 G N 1.343 109.915 108.800 -0.379 0.000 2.180 111 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 111 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 111 G C 0.650 175.453 174.900 -0.162 0.000 0.989 111 G CA 0.509 45.362 45.100 -0.412 0.000 0.692 111 G HN 0.310 nan 8.290 nan 0.000 0.526 112 T N 0.613 115.122 114.554 -0.075 0.000 2.832 112 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 112 T C 0.349 175.077 174.700 0.046 0.000 0.968 112 T CA -0.039 62.078 62.100 0.028 0.000 1.107 112 T CB 1.528 70.429 68.868 0.056 0.000 0.916 112 T HN 0.666 nan 8.240 nan 0.000 0.517 113 L N 5.269 126.527 121.223 0.058 0.000 2.276 113 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 113 L C -1.283 175.643 176.870 0.092 0.000 1.061 113 L CA -0.338 54.539 54.840 0.062 0.000 0.807 113 L CB 0.371 42.446 42.059 0.027 0.000 1.177 113 L HN 0.450 nan 8.230 nan 0.000 0.429 114 L N 5.924 127.219 121.223 0.120 0.000 2.305 114 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 114 L C 0.004 176.946 176.870 0.120 0.000 1.013 114 L CA -0.143 54.777 54.840 0.133 0.000 0.819 114 L CB 1.414 43.591 42.059 0.196 0.000 1.227 114 L HN 0.550 nan 8.230 nan 0.000 0.417 115 R N 4.443 124.998 120.500 0.092 0.000 2.205 115 R HA 0.463 4.803 4.340 -0.000 0.000 0.342 115 R C -1.002 175.349 176.300 0.084 0.000 1.058 115 R CA -0.436 55.720 56.100 0.094 0.000 0.904 115 R CB 0.424 30.771 30.300 0.079 0.000 1.089 115 R HN 0.508 nan 8.270 nan 0.000 0.471 116 L N 5.783 127.062 121.223 0.093 0.000 2.290 116 L HA 0.442 4.781 4.340 -0.000 0.000 0.284 116 L C -0.013 176.900 176.870 0.072 0.000 1.078 116 L CA -0.243 54.625 54.840 0.047 0.000 0.815 116 L CB 0.571 42.674 42.059 0.073 0.000 1.162 116 L HN 0.451 nan 8.230 nan 0.000 0.435 117 I N 2.359 122.962 120.570 0.054 0.000 2.689 117 I HA 0.269 4.439 4.170 -0.000 0.000 0.299 117 I C -0.351 175.801 176.117 0.060 0.000 1.059 117 I CA -0.856 60.504 61.300 0.100 0.000 1.055 117 I CB 2.181 40.274 38.000 0.156 0.000 1.243 117 I HN 0.454 nan 8.210 nan 0.000 0.425 118 Q N 4.738 124.577 119.800 0.064 0.000 2.349 118 Q HA 0.240 4.580 4.340 -0.000 0.000 0.254 118 Q C -0.607 175.425 176.000 0.052 0.000 0.980 118 Q CA -0.222 55.607 55.803 0.043 0.000 0.924 118 Q CB 0.316 29.069 28.738 0.025 0.000 1.209 118 Q HN 0.393 nan 8.270 nan 0.000 0.445 119 N N 3.155 121.880 118.700 0.042 0.000 2.292 119 N HA -0.105 4.635 4.740 -0.000 0.000 0.258 119 N C -0.227 175.308 175.510 0.040 0.000 1.261 119 N CA 0.402 53.477 53.050 0.041 0.000 0.845 119 N CB 0.462 38.966 38.487 0.029 0.000 1.064 119 N HN 0.718 nan 8.380 nan 0.000 0.471 120 E N 0.000 120.228 120.200 0.046 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.425 56.400 0.041 0.000 0.976 120 E CB 0.000 29.731 29.700 0.052 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440