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 3csy_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVKPGGSLRL ScAASGFTLI NYRXNWVRQA PGKGLEWVSS DATA SEQUENCE ISSSSYIHYA DSVKGRFTIS RDNAENSLYL QLRAEDTAVY YcVREGPRAF DATA SEQUENCE DIWGQGTXVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.032 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.715 29.700 0.026 0.000 0.812 2 V N 2.419 122.367 119.914 0.057 0.000 2.432 2 V HA 0.401 4.521 4.120 0.000 0.000 0.275 2 V C -0.700 175.451 176.094 0.095 0.000 1.043 2 V CA 0.389 62.752 62.300 0.106 0.000 0.925 2 V CB 0.598 32.505 31.823 0.141 0.000 0.985 2 V HN 0.570 nan 8.190 nan 0.000 0.466 3 Q N 4.789 124.655 119.800 0.110 0.000 3.052 3 Q HA 0.576 4.916 4.340 0.000 0.000 0.309 3 Q C -1.825 174.211 176.000 0.060 0.000 0.876 3 Q CA -0.806 55.048 55.803 0.085 0.000 0.796 3 Q CB 1.053 29.821 28.738 0.050 0.000 1.564 3 Q HN 0.418 nan 8.270 nan 0.000 0.469 4 L N 0.598 121.849 121.223 0.047 0.000 2.386 4 L HA 0.723 5.063 4.340 0.000 0.000 0.271 4 L C -0.885 175.992 176.870 0.012 0.000 0.993 4 L CA -0.953 53.892 54.840 0.008 0.000 0.819 4 L CB 1.675 43.733 42.059 -0.001 0.000 1.294 4 L HN 0.560 nan 8.230 nan 0.000 0.414 5 L N 2.663 123.880 121.223 -0.010 0.000 2.322 5 L HA 0.501 4.841 4.340 0.000 0.000 0.281 5 L C -0.383 176.497 176.870 0.017 0.000 1.014 5 L CA -0.525 54.321 54.840 0.010 0.000 0.815 5 L CB 1.952 44.010 42.059 -0.002 0.000 1.247 5 L HN 0.611 nan 8.230 nan 0.000 0.421 6 E N 2.248 122.478 120.200 0.050 0.000 2.155 6 E HA 0.374 4.724 4.350 0.000 0.000 0.264 6 E C -0.802 175.835 176.600 0.063 0.000 0.886 6 E CA -0.410 56.039 56.400 0.081 0.000 0.752 6 E CB 2.089 31.873 29.700 0.140 0.000 1.133 6 E HN 0.541 nan 8.360 nan 0.000 0.414 7 S N 1.176 116.908 115.700 0.053 0.000 2.481 7 S HA 0.658 5.128 4.470 0.000 0.000 0.267 7 S C 0.746 175.361 174.600 0.024 0.000 1.174 7 S CA -0.081 58.139 58.200 0.033 0.000 1.027 7 S CB 0.349 63.568 63.200 0.031 0.000 1.117 7 S HN 0.851 nan 8.310 nan 0.000 0.495 8 G N -0.570 108.229 108.800 -0.002 0.000 2.682 8 G HA2 0.278 4.238 3.960 0.000 0.000 0.256 8 G HA3 0.278 4.238 3.960 0.000 0.000 0.256 8 G C 0.441 175.305 174.900 -0.061 0.000 1.333 8 G CA -0.257 44.816 45.100 -0.046 0.000 0.904 8 G HN 2.014 nan 8.290 nan 0.000 0.569 9 G N -2.425 106.310 108.800 -0.109 0.000 2.418 9 G HA2 0.510 4.470 3.960 0.000 0.000 0.206 9 G HA3 0.510 4.470 3.960 0.000 0.000 0.206 9 G C 1.072 175.914 174.900 -0.097 0.000 1.202 9 G CA 1.232 46.270 45.100 -0.103 0.000 1.061 9 G HN 3.263 nan 8.290 nan 0.000 0.563 10 G N -1.083 107.671 108.800 -0.078 0.000 2.498 10 G HA2 0.397 4.357 3.960 0.000 0.000 0.245 10 G HA3 0.397 4.357 3.960 0.000 0.000 0.245 10 G C 0.111 174.959 174.900 -0.087 0.000 1.204 10 G CA 1.356 46.407 45.100 -0.082 0.000 0.933 10 G HN 2.574 nan 8.290 nan 0.000 0.574 11 L N -2.566 118.610 121.223 -0.077 0.000 2.403 11 L HA 1.014 5.354 4.340 0.000 0.000 0.253 11 L C -0.444 176.406 176.870 -0.034 0.000 1.045 11 L CA -0.933 53.873 54.840 -0.055 0.000 0.845 11 L CB 2.165 44.188 42.059 -0.060 0.000 1.447 11 L HN 1.863 nan 8.230 nan 0.000 0.411 12 V N 0.318 120.227 119.914 -0.008 0.000 3.225 12 V HA 0.446 4.566 4.120 0.000 0.000 0.293 12 V C -1.350 174.752 176.094 0.015 0.000 1.405 12 V CA -0.731 61.563 62.300 -0.010 0.000 1.038 12 V CB 2.737 34.534 31.823 -0.044 0.000 1.123 12 V HN 0.926 nan 8.190 nan 0.000 0.447 13 K N 4.109 124.515 120.400 0.010 0.000 2.185 13 K HA 0.457 4.777 4.320 0.000 0.000 0.271 13 K C -2.623 173.982 176.600 0.009 0.000 1.013 13 K CA -1.564 54.733 56.287 0.016 0.000 0.943 13 K CB 0.846 33.352 32.500 0.009 0.000 0.998 13 K HN 0.451 nan 8.250 nan 0.000 0.468 14 P HA -0.079 nan 4.420 nan 0.000 0.260 14 P C 0.422 177.725 177.300 0.006 0.000 1.185 14 P CA 0.981 64.090 63.100 0.015 0.000 0.763 14 P CB 0.274 31.984 31.700 0.016 0.000 0.776 15 G N 2.026 110.829 108.800 0.004 0.000 2.168 15 G HA2 -0.069 3.891 3.960 0.000 0.000 0.197 15 G HA3 -0.069 3.891 3.960 0.000 0.000 0.197 15 G C 0.419 175.310 174.900 -0.014 0.000 0.997 15 G CA -0.355 44.743 45.100 -0.003 0.000 0.658 15 G HN 0.863 nan 8.290 nan 0.000 0.513 16 G N -0.698 108.089 108.800 -0.021 0.000 2.705 16 G HA2 0.733 4.693 3.960 0.000 0.000 0.299 16 G HA3 0.733 4.693 3.960 0.000 0.000 0.299 16 G C -0.359 174.505 174.900 -0.060 0.000 1.315 16 G CA 0.317 45.395 45.100 -0.037 0.000 1.045 16 G HN 0.826 nan 8.290 nan 0.000 0.517 17 S N -1.270 114.382 115.700 -0.080 0.000 2.568 17 S HA 0.758 5.228 4.470 0.000 0.000 0.293 17 S C -0.674 173.841 174.600 -0.142 0.000 1.089 17 S CA -0.373 57.756 58.200 -0.119 0.000 0.945 17 S CB 1.718 64.854 63.200 -0.107 0.000 1.077 17 S HN 0.483 nan 8.310 nan 0.000 0.485 18 L N 1.082 122.183 121.223 -0.204 0.000 2.357 18 L HA 0.708 5.048 4.340 0.000 0.000 0.244 18 L C -0.972 175.745 176.870 -0.255 0.000 1.115 18 L CA -0.829 53.882 54.840 -0.215 0.000 0.919 18 L CB 2.036 43.947 42.059 -0.247 0.000 1.532 18 L HN 0.562 nan 8.230 nan 0.000 0.416 19 R N 1.279 121.636 120.500 -0.238 0.000 2.772 19 R HA 0.431 4.771 4.340 0.000 0.000 0.288 19 R C -1.679 174.496 176.300 -0.209 0.000 1.365 19 R CA -0.463 55.495 56.100 -0.237 0.000 1.023 19 R CB 0.876 31.091 30.300 -0.142 0.000 1.261 19 R HN 0.495 nan 8.270 nan 0.000 0.422 20 L N 2.047 123.066 121.223 -0.341 0.000 2.468 20 L HA 0.468 4.808 4.340 0.000 0.000 0.253 20 L C 0.221 177.059 176.870 -0.053 0.000 1.237 20 L CA -0.037 54.639 54.840 -0.274 0.000 0.823 20 L CB 0.884 42.584 42.059 -0.599 0.000 1.124 20 L HN 0.818 nan 8.230 nan 0.000 0.504 21 S N -0.882 114.898 115.700 0.133 0.000 2.614 21 S HA 0.507 4.977 4.470 0.000 0.000 0.280 21 S C -1.118 173.569 174.600 0.144 0.000 1.111 21 S CA -1.148 57.158 58.200 0.178 0.000 0.847 21 S CB 1.124 64.408 63.200 0.141 0.000 1.079 21 S HN 1.035 nan 8.310 nan 0.000 0.452 22 c N 1.082 119.676 118.600 -0.010 0.000 2.871 22 c HA 0.916 5.486 4.570 0.000 0.000 0.378 22 c C 0.414 174.402 174.090 -0.170 0.000 1.052 22 c CA 0.251 56.547 56.329 -0.056 0.000 1.250 22 c CB 0.255 42.747 42.510 -0.030 0.000 1.689 22 c HN 1.786 nan 8.230 nan 0.000 0.506 23 A N 3.331 126.063 122.820 -0.146 0.000 2.275 23 A HA 0.982 5.302 4.320 0.000 0.000 0.282 23 A C 0.435 177.916 177.584 -0.172 0.000 1.275 23 A CA 0.095 52.033 52.037 -0.165 0.000 0.842 23 A CB 0.430 19.357 19.000 -0.122 0.000 1.280 23 A HN 2.620 nan 8.150 nan 0.000 0.508 24 A N -1.174 121.505 122.820 -0.235 0.000 2.498 24 A HA 0.736 5.056 4.320 0.000 0.000 0.298 24 A C -0.473 176.903 177.584 -0.346 0.000 1.075 24 A CA -0.331 51.489 52.037 -0.360 0.000 0.714 24 A CB 1.398 19.962 19.000 -0.726 0.000 1.299 24 A HN 1.007 nan 8.150 nan 0.000 0.407 25 S N -0.929 114.584 115.700 -0.311 0.000 2.541 25 S HA 0.738 5.208 4.470 0.000 0.000 0.280 25 S C 0.710 175.206 174.600 -0.173 0.000 1.112 25 S CA 0.497 58.571 58.200 -0.210 0.000 0.925 25 S CB 1.685 64.825 63.200 -0.101 0.000 1.067 25 S HN 2.502 nan 8.310 nan 0.000 0.479 26 G N 2.201 110.931 108.800 -0.116 0.000 2.611 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.208 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.208 26 G C -0.131 174.816 174.900 0.079 0.000 1.201 26 G CA 0.295 45.400 45.100 0.009 0.000 0.739 26 G HN 1.029 nan 8.290 nan 0.000 0.528 27 F N 0.948 120.893 119.950 -0.009 0.000 2.613 27 F HA 0.880 5.407 4.527 0.000 0.000 0.342 27 F C -0.014 175.824 175.800 0.063 0.000 1.066 27 F CA -0.553 57.471 58.000 0.039 0.000 1.002 27 F CB 1.102 40.095 39.000 -0.011 0.000 1.319 27 F HN 0.101 nan 8.300 nan 0.000 0.495 28 T N 2.002 116.760 114.554 0.340 0.000 2.794 28 T HA 0.359 4.710 4.350 0.000 0.000 0.280 28 T C 0.962 175.888 174.700 0.377 0.000 0.987 28 T CA -0.607 61.604 62.100 0.185 0.000 0.993 28 T CB 1.643 70.600 68.868 0.148 0.000 0.939 28 T HN 0.709 nan 8.240 nan 0.000 0.449 29 L N 2.146 123.487 121.223 0.196 0.000 2.362 29 L HA -0.010 4.330 4.340 0.000 0.000 0.219 29 L C 1.926 178.941 176.870 0.242 0.000 1.134 29 L CA 1.012 56.020 54.840 0.279 0.000 0.807 29 L CB -0.368 41.761 42.059 0.118 0.000 0.927 29 L HN 0.730 nan 8.230 nan 0.000 0.447 30 I N -0.608 120.062 120.570 0.166 0.000 2.614 30 I HA -0.217 3.953 4.170 0.000 0.000 0.258 30 I C 1.458 177.615 176.117 0.067 0.000 1.189 30 I CA 0.858 62.219 61.300 0.101 0.000 1.462 30 I CB -0.334 37.704 38.000 0.064 0.000 1.092 30 I HN 0.265 nan 8.210 nan 0.000 0.442 31 N N -0.566 118.176 118.700 0.071 0.000 2.373 31 N HA 0.066 4.806 4.740 0.000 0.000 0.181 31 N C -0.637 174.603 175.510 -0.449 0.000 1.082 31 N CA 0.455 53.372 53.050 -0.222 0.000 0.885 31 N CB 0.215 38.464 38.487 -0.395 0.000 0.977 31 N HN 0.304 nan 8.380 nan 0.000 0.462 32 Y N 0.017 120.344 120.300 0.044 0.000 2.391 32 Y HA 0.389 4.939 4.550 0.000 0.000 0.341 32 Y C 0.679 176.589 175.900 0.018 0.000 0.965 32 Y CA -1.256 56.842 58.100 -0.004 0.000 1.067 32 Y CB 1.424 39.830 38.460 -0.090 0.000 1.199 32 Y HN -0.257 nan 8.280 nan 0.000 0.450 36 W N 0.846 122.052 121.300 -0.157 0.000 2.656 36 W HA 0.652 5.312 4.660 0.000 0.000 0.327 36 W C -0.605 175.824 176.519 -0.150 0.000 1.041 36 W CA -0.554 56.728 57.345 -0.106 0.000 1.229 36 W CB 1.694 31.160 29.460 0.010 0.000 1.397 36 W HN 0.067 nan 8.180 nan 0.000 0.479 37 V N 4.780 124.808 119.914 0.189 0.000 2.525 37 V HA 0.482 4.602 4.120 0.000 0.000 0.299 37 V C 0.086 176.317 176.094 0.228 0.000 1.034 37 V CA -1.232 61.185 62.300 0.195 0.000 0.863 37 V CB 1.175 33.135 31.823 0.228 0.000 0.999 37 V HN 0.582 nan 8.190 nan 0.000 0.423 38 R N 4.028 124.512 120.500 -0.028 0.000 2.549 38 R HA 0.667 5.007 4.340 0.000 0.000 0.267 38 R C -0.788 175.480 176.300 -0.052 0.000 1.045 38 R CA -0.646 55.237 56.100 -0.363 0.000 1.115 38 R CB 1.825 31.554 30.300 -0.952 0.000 1.121 38 R HN 0.762 nan 8.270 nan 0.000 0.543 39 Q N 1.531 121.275 119.800 -0.093 0.000 2.709 39 Q HA 0.330 4.670 4.340 0.000 0.000 0.232 39 Q C -1.325 174.679 176.000 0.006 0.000 0.856 39 Q CA -0.414 55.418 55.803 0.048 0.000 0.788 39 Q CB 1.743 30.610 28.738 0.214 0.000 1.386 39 Q HN 0.870 nan 8.270 nan 0.000 0.453 40 A N 4.308 127.135 122.820 0.011 0.000 2.583 40 A HA 0.261 4.581 4.320 0.000 0.000 0.231 40 A C -2.212 175.399 177.584 0.045 0.000 1.065 40 A CA -0.508 51.548 52.037 0.031 0.000 0.760 40 A CB -0.354 18.672 19.000 0.042 0.000 1.001 40 A HN 0.559 nan 8.150 nan 0.000 0.509 41 P HA 0.252 nan 4.420 nan 0.000 0.261 41 P C 0.682 178.013 177.300 0.052 0.000 1.203 41 P CA 1.769 64.900 63.100 0.052 0.000 0.767 41 P CB 0.262 32.001 31.700 0.065 0.000 0.785 42 G N 2.510 111.338 108.800 0.047 0.000 2.350 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.298 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.298 42 G C -0.219 174.708 174.900 0.044 0.000 1.037 42 G CA 0.093 45.219 45.100 0.043 0.000 1.074 42 G HN 0.556 nan 8.290 nan 0.000 0.511 43 K N -1.081 119.348 120.400 0.049 0.000 2.499 43 K HA 0.639 4.959 4.320 0.000 0.000 0.277 43 K C 0.703 177.337 176.600 0.056 0.000 1.025 43 K CA -0.655 55.661 56.287 0.049 0.000 0.900 43 K CB 1.185 33.715 32.500 0.050 0.000 1.494 43 K HN 0.476 nan 8.250 nan 0.000 0.442 44 G N 0.895 109.729 108.800 0.057 0.000 2.484 44 G HA2 0.288 4.248 3.960 0.000 0.000 0.235 44 G HA3 0.288 4.248 3.960 0.000 0.000 0.235 44 G C -0.381 174.577 174.900 0.097 0.000 1.282 44 G CA -0.247 44.895 45.100 0.070 0.000 0.857 44 G HN 0.268 nan 8.290 nan 0.000 0.571 45 L N 0.252 121.554 121.223 0.131 0.000 2.265 45 L HA 0.556 4.896 4.340 0.000 0.000 0.288 45 L C 0.310 177.315 176.870 0.225 0.000 1.058 45 L CA -1.006 53.949 54.840 0.193 0.000 0.809 45 L CB 1.071 43.292 42.059 0.270 0.000 1.179 45 L HN 0.615 nan 8.230 nan 0.000 0.429 46 E N 2.324 122.636 120.200 0.186 0.000 2.266 46 E HA 0.202 4.553 4.350 0.000 0.000 0.277 46 E C -1.335 175.430 176.600 0.275 0.000 1.018 46 E CA -0.826 55.698 56.400 0.207 0.000 0.840 46 E CB 0.941 30.713 29.700 0.121 0.000 1.082 46 E HN 0.694 nan 8.360 nan 0.000 0.395 47 W N 5.455 126.852 121.300 0.163 0.000 2.304 47 W HA 0.217 4.877 4.660 0.000 0.000 0.313 47 W C -0.353 176.258 176.519 0.154 0.000 1.323 47 W CA -0.354 57.099 57.345 0.182 0.000 1.223 47 W CB 0.841 30.433 29.460 0.219 0.000 1.237 47 W HN 0.348 nan 8.180 nan 0.000 0.535 48 V N 4.067 123.618 119.914 -0.605 0.000 2.581 48 V HA 0.100 4.220 4.120 0.000 0.000 0.240 48 V C 0.659 176.176 176.094 -0.962 0.000 1.054 48 V CA 1.287 63.261 62.300 -0.543 0.000 1.076 48 V CB -0.023 31.781 31.823 -0.032 0.000 0.748 48 V HN 0.615 nan 8.190 nan 0.000 0.474 49 S N -0.940 114.098 115.700 -1.102 0.000 2.615 49 S HA 0.603 5.073 4.470 0.000 0.000 0.268 49 S C -1.130 173.464 174.600 -0.009 0.000 1.146 49 S CA 0.151 57.991 58.200 -0.601 0.000 0.818 49 S CB 1.912 65.067 63.200 -0.076 0.000 1.111 49 S HN 0.693 nan 8.310 nan 0.000 0.465 50 S N 2.059 117.914 115.700 0.259 0.000 2.579 50 S HA 0.899 5.369 4.470 0.000 0.000 0.272 50 S C -0.844 173.858 174.600 0.170 0.000 1.141 50 S CA -0.531 57.882 58.200 0.354 0.000 0.843 50 S CB 1.459 65.022 63.200 0.605 0.000 1.122 50 S HN 1.224 nan 8.310 nan 0.000 0.468 51 I N -0.124 120.535 120.570 0.148 0.000 3.486 51 I HA 0.480 4.650 4.170 0.000 0.000 0.316 51 I C 0.405 176.593 176.117 0.118 0.000 1.230 51 I CA -0.501 60.857 61.300 0.097 0.000 0.948 51 I CB 1.423 39.474 38.000 0.086 0.000 1.340 51 I HN 0.871 nan 8.210 nan 0.000 0.474 52 S N -0.390 115.374 115.700 0.106 0.000 2.456 52 S HA -0.045 4.425 4.470 0.000 0.000 0.224 52 S C 1.472 176.124 174.600 0.088 0.000 1.035 52 S CA 0.687 58.945 58.200 0.096 0.000 0.940 52 S CB -0.439 62.809 63.200 0.081 0.000 0.799 52 S HN 0.722 nan 8.310 nan 0.000 0.508 53 S N 1.463 117.220 115.700 0.095 0.000 2.603 53 S HA 0.131 4.601 4.470 0.000 0.000 0.229 53 S C 0.920 175.553 174.600 0.055 0.000 0.972 53 S CA 0.532 58.777 58.200 0.076 0.000 0.935 53 S CB -0.681 62.575 63.200 0.093 0.000 0.769 53 S HN 0.385 nan 8.310 nan 0.000 0.536 54 S N -0.016 115.723 115.700 0.066 0.000 3.257 54 S HA -0.218 4.252 4.470 0.000 0.000 0.300 54 S C 1.367 175.962 174.600 -0.007 0.000 1.275 54 S CA 0.878 59.104 58.200 0.044 0.000 1.023 54 S CB -2.065 61.160 63.200 0.042 0.000 1.180 54 S HN 0.698 nan 8.310 nan 0.000 0.660 55 S N -0.968 114.721 115.700 -0.019 0.000 2.362 55 S HA 0.115 4.585 4.470 0.000 0.000 0.221 55 S C 0.346 174.717 174.600 -0.381 0.000 1.032 55 S CA 0.819 58.884 58.200 -0.226 0.000 0.973 55 S CB 0.013 63.038 63.200 -0.292 0.000 0.849 55 S HN 0.625 nan 8.310 nan 0.000 0.465 56 Y N 0.551 120.826 120.300 -0.042 0.000 2.328 56 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 56 Y C -0.162 175.593 175.900 -0.241 0.000 0.966 56 Y CA -0.665 57.365 58.100 -0.116 0.000 1.136 56 Y CB 0.674 39.105 38.460 -0.048 0.000 1.170 56 Y HN 0.018 nan 8.280 nan 0.000 0.470 57 I N 3.898 124.290 120.570 -0.297 0.000 2.769 57 I HA 0.403 4.573 4.170 0.000 0.000 0.298 57 I C -1.044 174.713 176.117 -0.600 0.000 1.128 57 I CA -0.864 60.214 61.300 -0.369 0.000 1.031 57 I CB 2.348 40.223 38.000 -0.209 0.000 1.235 57 I HN 0.584 nan 8.210 nan 0.000 0.423 58 H N 4.945 123.958 119.070 -0.095 0.000 2.759 58 H HA 0.428 4.984 4.556 0.000 0.000 0.354 58 H C -1.674 173.573 175.328 -0.136 0.000 1.074 58 H CA -0.552 55.527 56.048 0.052 0.000 1.226 58 H CB 1.907 31.869 29.762 0.332 0.000 1.648 58 H HN 0.385 nan 8.280 nan 0.000 0.529 59 Y N 0.118 120.594 120.300 0.294 0.000 2.429 59 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 59 Y C 0.605 176.546 175.900 0.069 0.000 1.004 59 Y CA -1.027 57.096 58.100 0.039 0.000 1.075 59 Y CB 1.574 40.039 38.460 0.008 0.000 1.214 59 Y HN 0.727 nan 8.280 nan 0.000 0.455 60 A N 1.862 124.657 122.820 -0.041 0.000 2.531 60 A HA -0.004 4.316 4.320 0.000 0.000 0.236 60 A C 1.003 178.661 177.584 0.124 0.000 1.062 60 A CA -0.126 52.002 52.037 0.152 0.000 0.760 60 A CB 0.083 19.080 19.000 -0.004 0.000 0.995 60 A HN 0.942 nan 8.150 nan 0.000 0.501 61 D N 1.436 121.932 120.400 0.160 0.000 2.160 61 D HA -0.228 4.412 4.640 0.000 0.000 0.189 61 D C 2.456 178.769 176.300 0.022 0.000 1.003 61 D CA 2.525 56.583 54.000 0.096 0.000 0.846 61 D CB -0.393 40.462 40.800 0.091 0.000 0.949 61 D HN 0.757 nan 8.370 nan 0.000 0.446 62 S N -0.385 115.314 115.700 -0.001 0.000 2.392 62 S HA -0.175 4.295 4.470 0.000 0.000 0.232 62 S C 2.078 176.598 174.600 -0.133 0.000 1.041 62 S CA 1.563 59.733 58.200 -0.050 0.000 1.026 62 S CB -0.557 62.614 63.200 -0.047 0.000 0.845 62 S HN 0.146 nan 8.310 nan 0.000 0.465 63 V N 1.366 121.150 119.914 -0.217 0.000 3.354 63 V HA 0.217 4.337 4.120 0.000 0.000 0.258 63 V C 1.250 177.143 176.094 -0.336 0.000 1.159 63 V CA 0.119 62.148 62.300 -0.452 0.000 1.125 63 V CB -0.531 30.814 31.823 -0.796 0.000 0.774 63 V HN 0.444 nan 8.190 nan 0.000 0.464 64 K N 0.494 120.792 120.400 -0.169 0.000 2.550 64 K HA 0.108 4.428 4.320 0.000 0.000 0.280 64 K C 1.317 177.809 176.600 -0.181 0.000 0.987 64 K CA 1.110 57.300 56.287 -0.162 0.000 1.048 64 K CB 0.116 32.614 32.500 -0.003 0.000 0.879 64 K HN 0.436 nan 8.250 nan 0.000 0.491 65 G N 3.286 111.942 108.800 -0.241 0.000 2.225 65 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 65 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 65 G C 0.857 175.691 174.900 -0.110 0.000 0.988 65 G CA 0.597 45.610 45.100 -0.145 0.000 0.625 65 G HN 0.733 nan 8.290 nan 0.000 0.527 66 R N -1.453 118.987 120.500 -0.100 0.000 2.243 66 R HA 0.383 4.723 4.340 0.000 0.000 0.193 66 R C 0.467 176.884 176.300 0.196 0.000 0.933 66 R CA 0.108 56.236 56.100 0.047 0.000 1.105 66 R CB 0.227 30.586 30.300 0.099 0.000 1.169 66 R HN 0.234 nan 8.270 nan 0.000 0.599 67 F N 1.642 121.445 119.950 -0.245 0.000 2.378 67 F HA 0.300 4.827 4.527 0.000 0.000 0.325 67 F C 0.748 176.361 175.800 -0.313 0.000 1.097 67 F CA -1.108 56.758 58.000 -0.222 0.000 1.079 67 F CB 1.326 40.245 39.000 -0.135 0.000 1.240 67 F HN -0.117 nan 8.300 nan 0.000 0.519 68 T N 0.826 115.415 114.554 0.058 0.000 2.949 68 T HA 0.567 4.917 4.350 0.000 0.000 0.300 68 T C -0.721 174.145 174.700 0.275 0.000 0.988 68 T CA -0.627 61.574 62.100 0.168 0.000 0.993 68 T CB 1.007 69.913 68.868 0.063 0.000 0.984 68 T HN 0.611 nan 8.240 nan 0.000 0.442 69 I N 3.500 124.352 120.570 0.471 0.000 2.472 69 I HA 0.649 4.819 4.170 0.000 0.000 0.290 69 I C -0.309 175.946 176.117 0.230 0.000 1.016 69 I CA -0.041 61.436 61.300 0.295 0.000 1.348 69 I CB 0.988 39.143 38.000 0.258 0.000 1.417 69 I HN 1.010 nan 8.210 nan 0.000 0.521 70 S N 7.002 122.851 115.700 0.249 0.000 2.579 70 S HA 0.706 5.176 4.470 0.000 0.000 0.272 70 S C -0.788 173.994 174.600 0.304 0.000 1.141 70 S CA -1.050 57.280 58.200 0.216 0.000 0.843 70 S CB 2.094 65.379 63.200 0.141 0.000 1.122 70 S HN 0.909 nan 8.310 nan 0.000 0.468 71 R N -0.091 120.558 120.500 0.249 0.000 2.869 71 R HA 0.750 5.090 4.340 0.000 0.000 0.263 71 R C -2.153 174.296 176.300 0.248 0.000 1.066 71 R CA -0.659 55.599 56.100 0.264 0.000 0.960 71 R CB 1.570 31.968 30.300 0.164 0.000 1.221 71 R HN 0.617 nan 8.270 nan 0.000 0.474 72 D N 0.075 120.613 120.400 0.231 0.000 2.527 72 D HA 0.214 4.854 4.640 0.000 0.000 0.242 72 D C -0.097 176.272 176.300 0.115 0.000 1.285 72 D CA -0.459 53.651 54.000 0.182 0.000 0.886 72 D CB 0.641 41.600 40.800 0.265 0.000 1.402 72 D HN 0.600 nan 8.370 nan 0.000 0.528 73 N N 1.443 120.196 118.700 0.088 0.000 2.096 73 N HA -0.291 4.449 4.740 0.000 0.000 0.195 73 N C 1.651 177.190 175.510 0.048 0.000 1.017 73 N CA 1.670 54.759 53.050 0.066 0.000 0.870 73 N CB 0.046 38.570 38.487 0.062 0.000 1.024 73 N HN 0.512 nan 8.380 nan 0.000 0.434 74 A N 1.388 124.238 122.820 0.051 0.000 1.849 74 A HA -0.190 4.130 4.320 0.000 0.000 0.217 74 A C 2.079 179.683 177.584 0.033 0.000 1.202 74 A CA 1.720 53.780 52.037 0.038 0.000 0.629 74 A CB -0.695 18.329 19.000 0.040 0.000 0.834 74 A HN 0.231 nan 8.150 nan 0.000 0.447 75 E N -0.755 119.477 120.200 0.054 0.000 2.511 75 E HA -0.013 4.337 4.350 0.000 0.000 0.196 75 E C 0.257 176.859 176.600 0.003 0.000 1.066 75 E CA 0.340 56.768 56.400 0.047 0.000 0.871 75 E CB -0.603 29.164 29.700 0.112 0.000 0.863 75 E HN 0.570 nan 8.360 nan 0.000 0.520 76 N N -0.261 118.433 118.700 -0.010 0.000 2.714 76 N HA -0.216 4.524 4.740 0.000 0.000 0.252 76 N C -1.667 173.780 175.510 -0.105 0.000 1.014 76 N CA 0.969 53.979 53.050 -0.067 0.000 0.735 76 N CB -0.930 37.488 38.487 -0.115 0.000 0.924 76 N HN 0.032 nan 8.380 nan 0.000 0.540 77 S N -0.380 115.273 115.700 -0.077 0.000 2.546 77 S HA 0.747 5.217 4.470 0.000 0.000 0.274 77 S C -1.602 172.837 174.600 -0.270 0.000 1.121 77 S CA -0.799 57.274 58.200 -0.212 0.000 0.887 77 S CB 1.200 64.263 63.200 -0.229 0.000 1.094 77 S HN 0.370 nan 8.310 nan 0.000 0.474 78 L N 4.217 125.208 121.223 -0.387 0.000 2.365 78 L HA 0.767 5.107 4.340 0.000 0.000 0.273 78 L C -1.937 174.797 176.870 -0.226 0.000 1.000 78 L CA -0.213 54.511 54.840 -0.194 0.000 0.819 78 L CB 1.064 43.063 42.059 -0.100 0.000 1.284 78 L HN 0.739 nan 8.230 nan 0.000 0.418 79 Y N 4.592 125.072 120.300 0.300 0.000 2.598 79 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 79 Y C -0.919 175.118 175.900 0.228 0.000 1.038 79 Y CA -1.115 57.143 58.100 0.264 0.000 1.100 79 Y CB 1.959 40.478 38.460 0.098 0.000 1.281 79 Y HN 0.570 nan 8.280 nan 0.000 0.488 80 L N 2.218 123.454 121.223 0.022 0.000 2.528 80 L HA 0.482 4.822 4.340 0.000 0.000 0.267 80 L C -1.208 175.440 176.870 -0.369 0.000 0.961 80 L CA -0.503 54.141 54.840 -0.326 0.000 0.866 80 L CB 1.798 43.166 42.059 -1.151 0.000 1.248 80 L HN 0.736 nan 8.230 nan 0.000 0.404 81 Q N 4.332 123.982 119.800 -0.249 0.000 2.214 81 Q HA 0.895 5.235 4.340 0.000 0.000 0.251 81 Q C -1.825 173.914 176.000 -0.435 0.000 0.936 81 Q CA -0.298 55.332 55.803 -0.289 0.000 0.894 81 Q CB 1.625 30.265 28.738 -0.164 0.000 1.252 81 Q HN 0.786 nan 8.270 nan 0.000 0.448 82 L N 3.133 124.373 121.223 0.028 0.000 2.905 82 L HA 0.375 4.715 4.340 0.000 0.000 0.260 82 L C -0.846 176.060 176.870 0.060 0.000 0.933 82 L CA -0.776 54.101 54.840 0.060 0.000 1.034 82 L CB 1.447 43.505 42.059 -0.000 0.000 1.550 82 L HN 0.710 nan 8.230 nan 0.000 0.480 83 R N 1.337 121.887 120.500 0.082 0.000 2.580 83 R HA 0.507 4.847 4.340 0.000 0.000 0.267 83 R C 1.024 177.365 176.300 0.068 0.000 1.125 83 R CA 0.127 56.264 56.100 0.060 0.000 1.188 83 R CB 0.499 30.830 30.300 0.052 0.000 1.155 83 R HN 0.728 nan 8.270 nan 0.000 0.586 84 A N 1.140 123.993 122.820 0.055 0.000 1.969 84 A HA -0.139 4.181 4.320 0.000 0.000 0.218 84 A C 1.404 179.033 177.584 0.074 0.000 1.169 84 A CA 1.290 53.363 52.037 0.060 0.000 0.635 84 A CB -0.342 18.684 19.000 0.043 0.000 0.810 84 A HN 0.743 nan 8.150 nan 0.000 0.445 85 E N 0.145 120.386 120.200 0.068 0.000 2.485 85 E HA -0.073 4.277 4.350 0.000 0.000 0.194 85 E C -0.237 176.421 176.600 0.097 0.000 1.098 85 E CA 0.565 57.007 56.400 0.070 0.000 0.878 85 E CB -0.252 29.478 29.700 0.050 0.000 0.939 85 E HN 0.479 nan 8.360 nan 0.000 0.503 86 D N 1.398 121.880 120.400 0.136 0.000 2.271 86 D HA -0.025 4.615 4.640 0.000 0.000 0.206 86 D C 0.085 176.541 176.300 0.261 0.000 0.967 86 D CA 0.528 54.665 54.000 0.228 0.000 0.867 86 D CB -0.191 40.770 40.800 0.268 0.000 0.960 86 D HN 0.059 nan 8.370 nan 0.000 0.509 87 T N 1.675 116.339 114.554 0.183 0.000 2.750 87 T HA 0.348 4.698 4.350 0.000 0.000 0.277 87 T C 0.260 175.056 174.700 0.160 0.000 0.996 87 T CA 0.364 62.569 62.100 0.175 0.000 1.195 87 T CB 0.170 69.121 68.868 0.139 0.000 0.963 87 T HN 0.207 nan 8.240 nan 0.000 0.516 88 A N 3.098 126.035 122.820 0.195 0.000 2.456 88 A HA 0.567 4.887 4.320 0.000 0.000 0.294 88 A C -1.044 176.580 177.584 0.066 0.000 1.057 88 A CA -0.866 51.207 52.037 0.061 0.000 0.623 88 A CB 0.826 19.768 19.000 -0.096 0.000 1.338 88 A HN 0.526 nan 8.150 nan 0.000 0.464 89 V N 1.639 121.501 119.914 -0.088 0.000 2.339 89 V HA 0.289 4.409 4.120 0.000 0.000 0.261 89 V C -1.142 174.754 176.094 -0.330 0.000 1.058 89 V CA 0.100 62.288 62.300 -0.187 0.000 0.897 89 V CB -0.384 31.243 31.823 -0.327 0.000 1.052 89 V HN 0.587 nan 8.190 nan 0.000 0.480 90 Y N 5.180 125.377 120.300 -0.173 0.000 2.556 90 Y HA 0.408 4.958 4.550 0.000 0.000 0.352 90 Y C 0.218 176.166 175.900 0.079 0.000 1.006 90 Y CA -0.542 57.560 58.100 0.004 0.000 1.277 90 Y CB -0.013 38.476 38.460 0.048 0.000 1.136 90 Y HN 0.522 nan 8.280 nan 0.000 0.523 91 Y N 1.693 122.224 120.300 0.386 0.000 2.304 91 Y HA 0.343 4.893 4.550 0.000 0.000 0.327 91 Y C 0.620 176.587 175.900 0.112 0.000 1.209 91 Y CA -1.400 56.874 58.100 0.292 0.000 1.299 91 Y CB 0.726 39.408 38.460 0.370 0.000 1.249 91 Y HN 0.622 nan 8.280 nan 0.000 0.519 92 c N 2.539 121.103 118.600 -0.059 0.000 2.298 92 c HA 0.892 5.462 4.570 0.000 0.000 0.323 92 c C -0.742 173.018 174.090 -0.549 0.000 1.284 92 c CA -0.890 54.977 56.329 -0.770 0.000 1.577 92 c CB -0.805 40.928 42.510 -1.295 0.000 2.249 92 c HN 0.573 nan 8.230 nan 0.000 0.497 93 V N 5.497 124.982 119.914 -0.715 0.000 2.540 93 V HA 0.554 4.674 4.120 0.000 0.000 0.302 93 V C 0.193 175.909 176.094 -0.630 0.000 1.035 93 V CA -0.505 61.306 62.300 -0.814 0.000 0.873 93 V CB 1.504 32.452 31.823 -1.458 0.000 0.992 93 V HN 0.956 nan 8.190 nan 0.000 0.428 94 R N 2.912 123.122 120.500 -0.483 0.000 2.265 94 R HA 0.374 4.714 4.340 0.000 0.000 0.314 94 R C -0.101 176.037 176.300 -0.269 0.000 1.053 94 R CA -0.263 55.605 56.100 -0.386 0.000 0.931 94 R CB 0.990 30.936 30.300 -0.590 0.000 1.024 94 R HN 0.899 nan 8.270 nan 0.000 0.457 95 E N 1.958 122.104 120.200 -0.091 0.000 2.280 95 E HA 0.298 4.648 4.350 0.000 0.000 0.264 95 E C -0.159 176.510 176.600 0.115 0.000 1.064 95 E CA -0.731 55.728 56.400 0.098 0.000 0.900 95 E CB 1.043 30.856 29.700 0.189 0.000 1.123 95 E HN 0.786 nan 8.360 nan 0.000 0.418 96 G N 1.404 110.270 108.800 0.110 0.000 2.664 96 G HA2 0.050 4.010 3.960 0.000 0.000 0.242 96 G HA3 0.050 4.010 3.960 0.000 0.000 0.242 96 G C -1.638 173.339 174.900 0.127 0.000 1.225 96 G CA -0.790 44.383 45.100 0.122 0.000 0.849 96 G HN 0.509 nan 8.290 nan 0.000 0.581 97 P HA -0.032 nan 4.420 nan 0.000 0.229 97 P C 1.401 178.659 177.300 -0.071 0.000 1.160 97 P CA 0.578 63.612 63.100 -0.110 0.000 0.777 97 P CB 0.310 31.889 31.700 -0.202 0.000 0.814 98 R N -0.233 120.247 120.500 -0.034 0.000 2.189 98 R HA 0.039 4.379 4.340 0.000 0.000 0.223 98 R C 2.096 178.371 176.300 -0.040 0.000 1.092 98 R CA 1.065 57.141 56.100 -0.041 0.000 0.989 98 R CB -0.487 29.791 30.300 -0.036 0.000 0.876 98 R HN 0.190 nan 8.270 nan 0.000 0.457 99 A N 1.116 123.921 122.820 -0.024 0.000 2.478 99 A HA 0.165 4.485 4.320 0.000 0.000 0.210 99 A C 0.410 177.982 177.584 -0.019 0.000 1.728 99 A CA 0.373 52.398 52.037 -0.021 0.000 0.622 99 A CB -0.119 18.884 19.000 0.005 0.000 1.231 99 A HN 0.156 nan 8.150 nan 0.000 0.497 100 F N 0.359 120.308 119.950 -0.002 0.000 2.430 100 F HA 0.258 4.785 4.527 0.000 0.000 0.362 100 F C 0.130 175.953 175.800 0.039 0.000 1.103 100 F CA -0.738 57.218 58.000 -0.074 0.000 1.045 100 F CB 1.512 40.435 39.000 -0.128 0.000 1.276 100 F HN 0.558 nan 8.300 nan 0.000 0.444 101 D N 1.905 122.377 120.400 0.120 0.000 2.366 101 D HA 0.130 4.770 4.640 0.000 0.000 0.205 101 D C 0.261 176.607 176.300 0.077 0.000 1.022 101 D CA 0.683 54.736 54.000 0.088 0.000 0.868 101 D CB 0.810 41.610 40.800 -0.000 0.000 0.953 101 D HN 0.309 nan 8.370 nan 0.000 0.514 102 I N 0.321 120.876 120.570 -0.025 0.000 2.548 102 I HA 0.298 4.468 4.170 0.000 0.000 0.287 102 I C -1.341 174.735 176.117 -0.068 0.000 1.103 102 I CA -0.939 60.360 61.300 -0.003 0.000 1.049 102 I CB 1.579 39.494 38.000 -0.142 0.000 1.232 102 I HN -0.165 nan 8.210 nan 0.000 0.429 103 W N 4.017 125.251 121.300 -0.109 0.000 2.578 103 W HA 0.700 5.360 4.660 0.000 0.000 0.346 103 W C 0.672 177.154 176.519 -0.061 0.000 1.075 103 W CA -0.407 56.862 57.345 -0.126 0.000 1.233 103 W CB 1.336 30.663 29.460 -0.223 0.000 1.358 103 W HN 0.421 nan 8.180 nan 0.000 0.574 104 G N 0.385 109.307 108.800 0.203 0.000 2.504 104 G HA2 0.242 4.202 3.960 0.000 0.000 0.288 104 G HA3 0.242 4.202 3.960 0.000 0.000 0.288 104 G C 0.672 175.743 174.900 0.283 0.000 1.182 104 G CA -0.462 44.748 45.100 0.183 0.000 0.894 104 G HN 0.667 nan 8.290 nan 0.000 0.521 105 Q N 0.158 120.078 119.800 0.200 0.000 2.224 105 Q HA -0.007 4.333 4.340 0.000 0.000 0.213 105 Q C 1.147 177.331 176.000 0.307 0.000 0.998 105 Q CA 1.076 56.997 55.803 0.197 0.000 0.895 105 Q CB -0.601 28.213 28.738 0.126 0.000 0.926 105 Q HN 1.779 nan 8.270 nan 0.000 0.417 106 G N 0.109 109.115 108.800 0.342 0.000 3.039 106 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 106 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 106 G C -0.589 174.358 174.900 0.078 0.000 1.066 106 G CA -0.090 45.135 45.100 0.207 0.000 0.774 106 G HN 0.472 nan 8.290 nan 0.000 0.591 110 T N 4.076 118.628 114.554 -0.003 0.000 2.833 110 T HA 0.510 4.860 4.350 0.000 0.000 0.297 110 T C -0.402 174.333 174.700 0.058 0.000 1.015 110 T CA -0.448 61.669 62.100 0.029 0.000 0.963 110 T CB 1.480 70.304 68.868 -0.074 0.000 0.955 110 T HN 0.378 nan 8.240 nan 0.000 0.449 111 V N 4.304 124.273 119.914 0.092 0.000 2.239 111 V HA 0.517 4.637 4.120 0.000 0.000 0.267 111 V C 0.326 176.481 176.094 0.102 0.000 1.056 111 V CA -0.498 61.850 62.300 0.080 0.000 0.830 111 V CB -0.138 31.724 31.823 0.066 0.000 1.090 111 V HN 1.024 nan 8.190 nan 0.000 0.459 112 S N 2.118 117.897 115.700 0.131 0.000 2.704 112 S HA 0.501 4.971 4.470 0.000 0.000 0.296 112 S C 0.626 175.256 174.600 0.049 0.000 1.138 112 S CA -0.291 57.963 58.200 0.090 0.000 0.875 112 S CB 2.041 65.305 63.200 0.106 0.000 1.151 112 S HN 0.307 nan 8.310 nan 0.000 0.500 113 S N 0.301 115.994 115.700 -0.011 0.000 2.558 113 S HA 0.411 4.881 4.470 0.000 0.000 0.217 113 S C 1.080 175.650 174.600 -0.050 0.000 0.975 113 S CA 0.113 58.299 58.200 -0.024 0.000 0.912 113 S CB -0.589 62.588 63.200 -0.038 0.000 0.776 113 S HN 1.009 nan 8.310 nan 0.000 0.526 114 A N 2.394 125.145 122.820 -0.115 0.000 2.346 114 A HA 0.572 4.892 4.320 0.000 0.000 0.255 114 A C 0.607 178.206 177.584 0.026 0.000 1.113 114 A CA -0.223 51.696 52.037 -0.196 0.000 0.798 114 A CB 0.135 18.695 19.000 -0.733 0.000 1.073 114 A HN 0.479 nan 8.150 nan 0.000 0.502 115 S N -1.165 114.573 115.700 0.063 0.000 2.549 115 S HA 0.603 5.073 4.470 0.000 0.000 0.280 115 S C -0.270 174.465 174.600 0.224 0.000 1.109 115 S CA -0.405 57.878 58.200 0.138 0.000 0.905 115 S CB 0.864 64.101 63.200 0.061 0.000 1.081 115 S HN 0.865 nan 8.310 nan 0.000 0.477 116 T N 2.256 116.919 114.554 0.181 0.000 2.923 116 T HA 0.179 4.529 4.350 0.000 0.000 0.309 116 T C -0.096 174.708 174.700 0.174 0.000 1.059 116 T CA 0.411 62.607 62.100 0.161 0.000 1.133 116 T CB -0.186 68.714 68.868 0.053 0.000 1.053 116 T HN 0.754 nan 8.240 nan 0.000 0.530 117 K N 0.443 120.988 120.400 0.240 0.000 2.557 117 K HA 0.523 4.843 4.320 0.000 0.000 0.261 117 K C -0.226 176.561 176.600 0.311 0.000 0.932 117 K CA -0.667 55.755 56.287 0.226 0.000 0.829 117 K CB 1.645 34.267 32.500 0.204 0.000 1.358 117 K HN 0.750 nan 8.250 nan 0.000 0.430 118 G N 3.196 112.126 108.800 0.217 0.000 2.444 118 G HA2 0.431 4.391 3.960 0.000 0.000 0.268 118 G HA3 0.431 4.391 3.960 0.000 0.000 0.268 118 G C -2.499 172.486 174.900 0.142 0.000 1.203 118 G CA -1.144 44.088 45.100 0.220 0.000 0.835 118 G HN 0.397 nan 8.290 nan 0.000 0.543 119 P HA 0.269 nan 4.420 nan 0.000 0.284 119 P C -0.453 176.766 177.300 -0.136 0.000 1.253 119 P CA -0.464 62.604 63.100 -0.054 0.000 0.800 119 P CB 1.616 33.166 31.700 -0.249 0.000 0.961 120 S N 1.620 117.190 115.700 -0.216 0.000 2.399 120 S HA 0.245 4.715 4.470 0.000 0.000 0.301 120 S C 0.258 174.345 174.600 -0.855 0.000 1.093 120 S CA -0.537 57.398 58.200 -0.443 0.000 1.077 120 S CB -0.047 62.927 63.200 -0.375 0.000 0.980 120 S HN 0.189 nan 8.310 nan 0.000 0.494 121 V N 5.807 125.352 119.914 -0.615 0.000 2.334 121 V HA 0.393 4.513 4.120 0.000 0.000 0.267 121 V C -0.321 175.548 176.094 -0.376 0.000 1.040 121 V CA -0.356 61.654 62.300 -0.484 0.000 0.866 121 V CB -0.575 31.093 31.823 -0.259 0.000 1.019 121 V HN 0.712 nan 8.190 nan 0.000 0.468 122 F N 6.105 126.054 119.950 -0.003 0.000 2.497 122 F HA 0.662 5.189 4.527 0.000 0.000 0.331 122 F C -2.076 173.738 175.800 0.023 0.000 1.060 122 F CA -2.769 55.238 58.000 0.012 0.000 0.989 122 F CB 1.941 40.952 39.000 0.020 0.000 1.245 122 F HN 0.269 nan 8.300 nan 0.000 0.486 123 P HA 0.291 nan 4.420 nan 0.000 0.300 123 P C -0.933 176.459 177.300 0.153 0.000 1.326 123 P CA -0.335 62.866 63.100 0.168 0.000 0.844 123 P CB 1.596 33.380 31.700 0.139 0.000 0.992 124 L N 2.273 123.587 121.223 0.152 0.000 2.783 124 L HA 0.398 4.738 4.340 0.000 0.000 0.235 124 L C 1.147 178.075 176.870 0.097 0.000 1.260 124 L CA -0.681 54.229 54.840 0.117 0.000 1.184 124 L CB -0.200 41.931 42.059 0.120 0.000 1.472 124 L HN 0.374 nan 8.230 nan 0.000 0.426 125 A N 2.287 125.161 122.820 0.091 0.000 2.429 125 A HA 0.447 4.767 4.320 0.000 0.000 0.242 125 A C -2.091 175.521 177.584 0.046 0.000 1.088 125 A CA -0.577 51.507 52.037 0.078 0.000 0.784 125 A CB -0.305 18.743 19.000 0.079 0.000 1.038 125 A HN 0.274 nan 8.150 nan 0.000 0.501 126 P HA 0.408 nan 4.420 nan 0.000 0.284 126 P C -0.386 176.927 177.300 0.021 0.000 1.258 126 P CA -0.126 62.982 63.100 0.013 0.000 0.824 126 P CB 1.721 33.419 31.700 -0.004 0.000 1.038 127 S N 0.135 115.843 115.700 0.012 0.000 3.331 127 S HA 0.361 4.831 4.470 0.000 0.000 0.316 127 S C 1.079 175.683 174.600 0.007 0.000 1.104 127 S CA -0.343 57.864 58.200 0.013 0.000 0.977 127 S CB 0.073 63.280 63.200 0.012 0.000 1.370 127 S HN 0.248 nan 8.310 nan 0.000 0.731 128 S N 0.655 116.359 115.700 0.006 0.000 2.501 128 S HA 0.165 4.635 4.470 0.000 0.000 0.220 128 S C 1.331 175.931 174.600 0.001 0.000 0.997 128 S CA 0.190 58.392 58.200 0.003 0.000 0.919 128 S CB -0.332 62.870 63.200 0.004 0.000 0.778 128 S HN 0.575 nan 8.310 nan 0.000 0.523 129 K N 1.095 121.496 120.400 0.002 0.000 2.439 129 K HA 0.135 4.455 4.320 0.000 0.000 0.197 129 K C 0.987 177.586 176.600 -0.002 0.000 1.041 129 K CA 0.335 56.622 56.287 0.000 0.000 0.970 129 K CB 0.110 32.611 32.500 0.002 0.000 0.773 129 K HN 0.129 nan 8.250 nan 0.000 0.479 134 S N 1.897 117.585 115.700 -0.019 0.000 2.389 134 S HA 0.688 5.158 4.470 0.000 0.000 0.201 134 S C 0.684 175.274 174.600 -0.015 0.000 1.422 134 S CA 0.016 58.206 58.200 -0.015 0.000 1.216 134 S CB 0.883 64.073 63.200 -0.017 0.000 1.130 134 S HN 1.523 nan 8.310 nan 0.000 0.465 135 G N 2.347 111.141 108.800 -0.011 0.000 2.498 135 G HA2 -0.133 3.827 3.960 0.000 0.000 0.245 135 G HA3 -0.133 3.827 3.960 0.000 0.000 0.245 135 G C 0.482 175.377 174.900 -0.009 0.000 1.204 135 G CA -0.261 44.834 45.100 -0.009 0.000 0.933 135 G HN 1.131 nan 8.290 nan 0.000 0.574 136 G N 0.761 109.555 108.800 -0.009 0.000 3.474 136 G HA2 0.576 4.536 3.960 0.000 0.000 0.269 136 G HA3 0.576 4.536 3.960 0.000 0.000 0.269 136 G C 0.450 175.342 174.900 -0.013 0.000 1.339 136 G CA 1.544 46.640 45.100 -0.007 0.000 1.258 136 G HN 1.836 nan 8.290 nan 0.000 0.560 137 T N -2.605 111.936 114.554 -0.020 0.000 3.143 137 T HA 0.702 5.052 4.350 0.000 0.000 0.312 137 T C -0.389 174.285 174.700 -0.043 0.000 0.986 137 T CA -0.411 61.668 62.100 -0.035 0.000 1.024 137 T CB 1.835 70.676 68.868 -0.045 0.000 1.030 137 T HN 0.410 nan 8.240 nan 0.000 0.448 138 A N 2.420 125.210 122.820 -0.051 0.000 2.288 138 A HA 1.058 5.378 4.320 0.000 0.000 0.328 138 A C -0.012 177.507 177.584 -0.108 0.000 1.123 138 A CA -0.825 51.176 52.037 -0.059 0.000 0.861 138 A CB 1.111 20.089 19.000 -0.037 0.000 1.272 138 A HN 1.649 nan 8.150 nan 0.000 0.490 139 A N 0.122 122.878 122.820 -0.106 0.000 2.401 139 A HA 0.790 5.110 4.320 0.000 0.000 0.310 139 A C -0.716 176.788 177.584 -0.134 0.000 1.075 139 A CA -0.417 51.530 52.037 -0.150 0.000 0.746 139 A CB 0.864 19.794 19.000 -0.117 0.000 1.277 139 A HN 1.962 nan 8.150 nan 0.000 0.425 140 L N -0.582 120.523 121.223 -0.196 0.000 2.540 140 L HA 1.050 5.390 4.340 0.000 0.000 0.256 140 L C -0.224 176.586 176.870 -0.099 0.000 1.001 140 L CA -0.534 54.237 54.840 -0.116 0.000 0.843 140 L CB 1.781 43.768 42.059 -0.120 0.000 1.436 140 L HN 1.193 nan 8.230 nan 0.000 0.410 141 G N -0.256 108.616 108.800 0.121 0.000 2.682 141 G HA2 0.632 4.592 3.960 0.000 0.000 0.303 141 G HA3 0.632 4.592 3.960 0.000 0.000 0.303 141 G C -1.720 173.431 174.900 0.419 0.000 1.341 141 G CA -0.578 44.736 45.100 0.356 0.000 0.784 141 G HN 0.833 nan 8.290 nan 0.000 0.497 142 c N -1.063 117.762 118.600 0.375 0.000 2.595 142 c HA 0.857 5.427 4.570 0.000 0.000 0.338 142 c C -0.592 173.573 174.090 0.124 0.000 1.219 142 c CA -0.482 55.939 56.329 0.153 0.000 1.811 142 c CB 1.249 43.729 42.510 -0.051 0.000 2.313 142 c HN 0.704 nan 8.230 nan 0.000 0.499 143 L N 1.816 123.083 121.223 0.072 0.000 2.406 143 L HA 0.601 4.941 4.340 0.000 0.000 0.270 143 L C -0.850 175.979 176.870 -0.068 0.000 0.982 143 L CA 0.060 54.938 54.840 0.063 0.000 0.843 143 L CB 1.450 43.604 42.059 0.158 0.000 1.225 143 L HN 0.539 nan 8.230 nan 0.000 0.412 144 V N 4.491 124.349 119.914 -0.094 0.000 2.304 144 V HA 0.420 4.540 4.120 0.000 0.000 0.262 144 V C 0.197 176.230 176.094 -0.102 0.000 1.061 144 V CA -0.636 61.537 62.300 -0.211 0.000 0.872 144 V CB 0.584 32.204 31.823 -0.339 0.000 1.077 144 V HN 0.653 nan 8.190 nan 0.000 0.480 145 K N 2.890 123.210 120.400 -0.133 0.000 2.110 145 K HA 0.409 4.729 4.320 0.000 0.000 0.263 145 K C -0.163 176.487 176.600 0.084 0.000 0.975 145 K CA -0.244 56.057 56.287 0.023 0.000 0.895 145 K CB 0.683 33.212 32.500 0.049 0.000 1.060 145 K HN 0.622 nan 8.250 nan 0.000 0.448 146 D N 2.594 123.091 120.400 0.162 0.000 3.400 146 D HA -0.259 4.381 4.640 0.000 0.000 0.226 146 D C -1.202 175.226 176.300 0.214 0.000 1.152 146 D CA 1.287 55.374 54.000 0.145 0.000 1.008 146 D CB -1.026 39.832 40.800 0.096 0.000 0.866 146 D HN 0.494 nan 8.370 nan 0.000 0.402 147 Y N -0.322 120.011 120.300 0.055 0.000 2.562 147 Y HA 0.784 5.334 4.550 0.000 0.000 0.345 147 Y C -1.731 174.319 175.900 0.250 0.000 1.045 147 Y CA -1.922 56.211 58.100 0.055 0.000 1.028 147 Y CB 1.537 39.867 38.460 -0.215 0.000 1.297 147 Y HN 0.045 nan 8.280 nan 0.000 0.463 148 F N 3.971 123.915 119.950 -0.010 0.000 2.669 148 F HA 0.689 5.216 4.527 0.000 0.000 0.315 148 F C -3.155 172.760 175.800 0.191 0.000 1.109 148 F CA -1.675 56.304 58.000 -0.035 0.000 1.028 148 F CB 2.124 41.033 39.000 -0.152 0.000 1.287 148 F HN 0.458 nan 8.300 nan 0.000 0.452 149 P HA 0.300 nan 4.420 nan 0.000 0.310 149 P C -0.901 176.352 177.300 -0.079 0.000 1.309 149 P CA -0.286 62.266 63.100 -0.913 0.000 0.769 149 P CB 0.943 32.068 31.700 -0.958 0.000 1.327 150 E N -0.027 120.164 120.200 -0.015 0.000 2.409 150 E HA 0.206 4.556 4.350 0.000 0.000 0.257 150 E C -1.925 174.715 176.600 0.066 0.000 1.150 150 E CA -0.655 55.740 56.400 -0.008 0.000 0.942 150 E CB -0.610 28.970 29.700 -0.200 0.000 0.979 150 E HN 0.387 nan 8.360 nan 0.000 0.447 151 P HA 0.330 nan 4.420 nan 0.000 0.292 151 P C -1.244 176.203 177.300 0.243 0.000 1.313 151 P CA -0.752 62.431 63.100 0.138 0.000 0.965 151 P CB 1.475 33.207 31.700 0.054 0.000 1.303 152 V N 0.459 120.461 119.914 0.147 0.000 2.604 152 V HA 0.664 4.784 4.120 0.000 0.000 0.305 152 V C -0.746 175.325 176.094 -0.039 0.000 1.043 152 V CA -0.401 61.895 62.300 -0.006 0.000 0.888 152 V CB 1.613 33.205 31.823 -0.386 0.000 0.995 152 V HN 0.810 nan 8.190 nan 0.000 0.429 153 T N 4.196 118.729 114.554 -0.034 0.000 2.770 153 T HA 0.790 5.140 4.350 0.000 0.000 0.283 153 T C -0.512 174.145 174.700 -0.071 0.000 0.988 153 T CA -0.537 61.543 62.100 -0.034 0.000 0.957 153 T CB 1.299 70.160 68.868 -0.011 0.000 0.930 153 T HN 0.548 nan 8.240 nan 0.000 0.443 163 S N 0.117 115.855 115.700 0.064 0.000 3.866 163 S HA -0.038 4.432 4.470 0.000 0.000 0.427 163 S C 1.194 175.827 174.600 0.056 0.000 0.891 163 S CA 1.114 59.339 58.200 0.042 0.000 1.275 163 S CB -1.672 61.544 63.200 0.028 0.000 0.872 163 S HN 1.087 nan 8.310 nan 0.000 0.562 164 G N -0.191 108.654 108.800 0.074 0.000 2.175 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.265 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.265 164 G C 1.001 175.945 174.900 0.074 0.000 0.979 164 G CA 1.155 46.298 45.100 0.072 0.000 0.663 164 G HN 1.808 nan 8.290 nan 0.000 0.533 165 A N -0.583 122.290 122.820 0.089 0.000 1.840 165 A HA 0.475 4.795 4.320 0.000 0.000 0.214 165 A C 1.497 179.133 177.584 0.086 0.000 1.198 165 A CA 1.645 53.730 52.037 0.080 0.000 0.608 165 A CB -0.109 18.940 19.000 0.082 0.000 0.839 165 A HN 1.377 nan 8.150 nan 0.000 0.443 166 L N 1.938 123.236 121.223 0.125 0.000 2.375 166 L HA 0.294 4.634 4.340 0.000 0.000 0.276 166 L C 1.209 178.124 176.870 0.074 0.000 1.162 166 L CA 0.981 55.880 54.840 0.097 0.000 0.991 166 L CB 0.038 42.172 42.059 0.124 0.000 1.315 166 L HN 0.438 nan 8.230 nan 0.000 0.431 167 T N -0.738 113.844 114.554 0.046 0.000 2.983 167 T HA 0.072 4.422 4.350 0.000 0.000 0.250 167 T C 0.999 175.699 174.700 0.000 0.000 1.037 167 T CA 0.611 62.734 62.100 0.037 0.000 1.142 167 T CB -0.254 68.635 68.868 0.036 0.000 0.876 167 T HN 0.501 nan 8.240 nan 0.000 0.455 168 S N 1.105 116.798 115.700 -0.013 0.000 2.525 168 S HA 0.483 4.953 4.470 0.000 0.000 0.285 168 S C 0.819 175.372 174.600 -0.079 0.000 1.283 168 S CA 0.492 58.674 58.200 -0.030 0.000 1.072 168 S CB -1.052 62.134 63.200 -0.023 0.000 0.867 168 S HN 1.360 nan 8.310 nan 0.000 0.492 172 H N 2.330 121.293 119.070 -0.178 0.000 2.539 172 H HA 0.601 5.157 4.556 0.000 0.000 0.332 172 H C -0.679 174.444 175.328 -0.341 0.000 1.031 172 H CA -0.541 55.322 56.048 -0.309 0.000 1.206 172 H CB 2.089 31.591 29.762 -0.432 0.000 1.446 172 H HN 0.576 nan 8.280 nan 0.000 0.496 173 T N 5.202 119.632 114.554 -0.207 0.000 2.842 173 T HA 0.207 4.557 4.350 0.000 0.000 0.308 173 T C -0.134 174.462 174.700 -0.174 0.000 1.041 173 T CA -0.689 61.348 62.100 -0.104 0.000 0.964 173 T CB 0.002 68.886 68.868 0.027 0.000 0.972 173 T HN 0.246 nan 8.240 nan 0.000 0.460 174 F N 3.250 123.239 119.950 0.064 0.000 2.459 174 F HA 0.373 4.900 4.527 0.000 0.000 0.346 174 F C -1.528 174.291 175.800 0.033 0.000 1.128 174 F CA -2.273 55.751 58.000 0.041 0.000 1.268 174 F CB -0.291 38.741 39.000 0.053 0.000 1.161 174 F HN 0.316 nan 8.300 nan 0.000 0.583 175 P HA 0.077 nan 4.420 nan 0.000 0.270 175 P C -0.645 176.729 177.300 0.124 0.000 1.221 175 P CA -0.203 62.962 63.100 0.109 0.000 0.788 175 P CB 0.364 32.111 31.700 0.080 0.000 0.904 176 A N 0.798 123.656 122.820 0.062 0.000 2.267 176 A HA 0.552 4.872 4.320 0.000 0.000 0.271 176 A C -0.285 177.366 177.584 0.112 0.000 1.131 176 A CA -0.129 51.965 52.037 0.094 0.000 0.818 176 A CB 0.125 19.123 19.000 -0.003 0.000 1.118 176 A HN 0.452 nan 8.150 nan 0.000 0.501 177 V N -1.660 118.373 119.914 0.199 0.000 2.623 177 V HA 0.604 4.724 4.120 0.000 0.000 0.304 177 V C -0.654 175.622 176.094 0.302 0.000 1.054 177 V CA -0.787 61.637 62.300 0.206 0.000 0.882 177 V CB 1.086 32.986 31.823 0.130 0.000 1.002 177 V HN 0.897 nan 8.190 nan 0.000 0.424 178 L N 4.982 126.385 121.223 0.300 0.000 2.385 178 L HA 0.397 4.737 4.340 0.000 0.000 0.281 178 L C 0.723 177.620 176.870 0.045 0.000 1.106 178 L CA 0.846 55.768 54.840 0.137 0.000 0.856 178 L CB 0.472 42.579 42.059 0.079 0.000 1.186 178 L HN 0.884 nan 8.230 nan 0.000 0.453 179 Q N 2.347 122.150 119.800 0.004 0.000 2.414 179 Q HA 0.333 4.673 4.340 0.000 0.000 0.206 179 Q C 0.553 176.530 176.000 -0.038 0.000 1.058 179 Q CA -0.254 55.548 55.803 -0.002 0.000 1.025 179 Q CB 0.453 29.194 28.738 0.005 0.000 1.196 179 Q HN 0.817 nan 8.270 nan 0.000 0.586 183 G N 1.693 110.358 108.800 -0.226 0.000 2.175 183 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 183 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 183 G C -0.078 174.493 174.900 -0.548 0.000 0.979 183 G CA 0.729 45.602 45.100 -0.378 0.000 0.663 183 G HN 0.727 nan 8.290 nan 0.000 0.533 184 L N 0.453 121.468 121.223 -0.346 0.000 2.280 184 L HA 0.491 4.831 4.340 0.000 0.000 0.287 184 L C 0.908 177.686 176.870 -0.153 0.000 1.023 184 L CA -1.338 53.344 54.840 -0.263 0.000 0.819 184 L CB 0.709 42.697 42.059 -0.117 0.000 1.212 184 L HN 0.158 nan 8.230 nan 0.000 0.420 185 Y N 1.482 121.713 120.300 -0.115 0.000 2.469 185 Y HA 0.042 4.592 4.550 0.000 0.000 0.353 185 Y C 1.035 176.962 175.900 0.045 0.000 1.269 185 Y CA 0.529 58.532 58.100 -0.162 0.000 1.504 185 Y CB 0.641 38.775 38.460 -0.543 0.000 1.369 185 Y HN 0.516 nan 8.280 nan 0.000 0.654 186 S N 1.074 117.013 115.700 0.399 0.000 2.543 186 S HA 0.536 5.006 4.470 0.000 0.000 0.273 186 S C -1.876 172.898 174.600 0.289 0.000 1.152 186 S CA -0.696 57.711 58.200 0.344 0.000 0.910 186 S CB 0.954 64.273 63.200 0.198 0.000 1.105 186 S HN 0.495 nan 8.310 nan 0.000 0.465 187 L N 3.474 124.819 121.223 0.203 0.000 2.309 187 L HA 0.974 5.314 4.340 0.000 0.000 0.261 187 L C -1.133 175.805 176.870 0.113 0.000 1.021 187 L CA -0.018 54.904 54.840 0.136 0.000 0.823 187 L CB 2.273 44.347 42.059 0.026 0.000 1.366 187 L HN 0.756 nan 8.230 nan 0.000 0.423 188 S N 0.504 116.312 115.700 0.179 0.000 2.566 188 S HA 0.655 5.125 4.470 0.000 0.000 0.273 188 S C -1.005 173.820 174.600 0.375 0.000 1.157 188 S CA -0.607 57.726 58.200 0.223 0.000 0.938 188 S CB 1.288 64.576 63.200 0.147 0.000 1.087 188 S HN 0.712 nan 8.310 nan 0.000 0.474 189 S N 2.257 118.156 115.700 0.330 0.000 2.524 189 S HA 0.552 5.022 4.470 0.000 0.000 0.227 189 S C -0.119 174.730 174.600 0.415 0.000 1.304 189 S CA -0.496 57.927 58.200 0.372 0.000 1.185 189 S CB -0.208 63.201 63.200 0.348 0.000 1.104 189 S HN 1.286 nan 8.310 nan 0.000 0.475 190 V N 2.398 122.487 119.914 0.292 0.000 3.262 190 V HA 0.923 5.043 4.120 0.000 0.000 0.313 190 V C 0.134 176.126 176.094 -0.170 0.000 1.070 190 V CA -0.622 61.735 62.300 0.095 0.000 1.049 190 V CB 1.504 33.394 31.823 0.111 0.000 1.157 190 V HN 0.654 nan 8.190 nan 0.000 0.454 191 V N 1.431 121.123 119.914 -0.369 0.000 2.697 191 V HA 0.504 4.624 4.120 0.000 0.000 0.296 191 V C -0.061 175.770 176.094 -0.439 0.000 1.140 191 V CA 0.356 62.339 62.300 -0.529 0.000 0.921 191 V CB 1.948 33.207 31.823 -0.941 0.000 1.036 191 V HN 1.391 nan 8.190 nan 0.000 0.438 192 T N 4.659 118.996 114.554 -0.361 0.000 2.851 192 T HA 0.672 5.022 4.350 0.000 0.000 0.298 192 T C -0.086 174.460 174.700 -0.256 0.000 0.977 192 T CA 0.125 62.061 62.100 -0.273 0.000 1.126 192 T CB 1.121 69.850 68.868 -0.232 0.000 0.916 192 T HN 1.670 nan 8.240 nan 0.000 0.529 193 V N -0.710 119.074 119.914 -0.218 0.000 3.159 193 V HA 0.747 4.867 4.120 0.000 0.000 0.308 193 V C -3.221 172.826 176.094 -0.077 0.000 1.190 193 V CA -3.396 58.809 62.300 -0.158 0.000 1.037 193 V CB 1.573 33.260 31.823 -0.228 0.000 1.060 193 V HN 0.563 nan 8.190 nan 0.000 0.437 194 P HA 0.169 nan 4.420 nan 0.000 0.263 194 P C 0.795 178.109 177.300 0.024 0.000 1.195 194 P CA 0.513 63.614 63.100 0.002 0.000 0.762 194 P CB 0.837 32.548 31.700 0.019 0.000 0.799 195 S N 0.741 116.447 115.700 0.010 0.000 2.603 195 S HA -0.063 4.407 4.470 0.000 0.000 0.220 195 S C 1.360 175.979 174.600 0.031 0.000 0.967 195 S CA 0.731 58.943 58.200 0.020 0.000 0.920 195 S CB -0.842 62.360 63.200 0.004 0.000 0.773 195 S HN 0.425 nan 8.310 nan 0.000 0.529 196 S N 1.579 117.296 115.700 0.029 0.000 2.501 196 S HA 0.051 4.521 4.470 0.000 0.000 0.220 196 S C 1.455 176.073 174.600 0.029 0.000 0.997 196 S CA 0.335 58.549 58.200 0.023 0.000 0.919 196 S CB -0.437 62.771 63.200 0.014 0.000 0.778 196 S HN 0.668 nan 8.310 nan 0.000 0.523 197 S N 0.614 116.344 115.700 0.051 0.000 2.574 197 S HA 0.416 4.886 4.470 0.000 0.000 0.242 197 S C 0.943 175.588 174.600 0.075 0.000 0.982 197 S CA -0.527 57.699 58.200 0.044 0.000 0.977 197 S CB -0.540 62.688 63.200 0.046 0.000 0.814 197 S HN 0.401 nan 8.310 nan 0.000 0.464 198 L N 0.712 122.001 121.223 0.110 0.000 2.552 198 L HA 0.215 4.555 4.340 0.000 0.000 0.227 198 L C 2.201 179.111 176.870 0.066 0.000 1.146 198 L CA 0.949 55.881 54.840 0.154 0.000 0.858 198 L CB -0.258 41.876 42.059 0.124 0.000 0.969 198 L HN 0.621 nan 8.230 nan 0.000 0.451 199 G N -1.616 107.196 108.800 0.021 0.000 2.768 199 G HA2 -0.038 3.922 3.960 0.000 0.000 0.201 199 G HA3 -0.038 3.922 3.960 0.000 0.000 0.201 199 G C 0.793 175.673 174.900 -0.033 0.000 1.089 199 G CA 0.409 45.509 45.100 -0.001 0.000 0.787 199 G HN 0.210 nan 8.290 nan 0.000 0.547 206 Y N 4.051 124.411 120.300 0.100 0.000 2.335 206 Y HA 0.797 5.347 4.550 0.000 0.000 0.338 206 Y C 0.375 176.406 175.900 0.217 0.000 0.977 206 Y CA -1.336 56.869 58.100 0.176 0.000 1.114 206 Y CB 1.519 40.081 38.460 0.170 0.000 1.182 206 Y HN 0.556 nan 8.280 nan 0.000 0.463 207 I N 3.645 124.476 120.570 0.436 0.000 2.607 207 I HA 0.372 4.542 4.170 0.000 0.000 0.290 207 I C -0.934 175.207 176.117 0.039 0.000 1.129 207 I CA -0.878 60.545 61.300 0.205 0.000 1.042 207 I CB 1.641 39.700 38.000 0.098 0.000 1.242 207 I HN 0.747 nan 8.210 nan 0.000 0.421 208 c N 3.202 121.562 118.600 -0.399 0.000 2.391 208 c HA 0.660 5.230 4.570 0.000 0.000 0.339 208 c C -0.451 173.335 174.090 -0.506 0.000 1.205 208 c CA -0.717 55.019 56.329 -0.988 0.000 1.937 208 c CB 0.343 41.909 42.510 -1.574 0.000 2.341 208 c HN 0.825 nan 8.230 nan 0.000 0.516 209 N N 1.936 120.359 118.700 -0.461 0.000 2.564 209 N HA 0.506 5.246 4.740 0.000 0.000 0.248 209 N C -0.871 174.493 175.510 -0.242 0.000 0.986 209 N CA -0.505 52.392 53.050 -0.256 0.000 0.921 209 N CB 1.585 39.977 38.487 -0.158 0.000 1.136 209 N HN 0.633 nan 8.380 nan 0.000 0.509 210 V N 1.842 121.627 119.914 -0.216 0.000 2.546 210 V HA 0.333 4.453 4.120 0.000 0.000 0.284 210 V C 0.042 176.066 176.094 -0.118 0.000 1.050 210 V CA -0.470 61.717 62.300 -0.189 0.000 0.981 210 V CB 1.001 32.699 31.823 -0.209 0.000 0.990 210 V HN 0.690 nan 8.190 nan 0.000 0.474 211 N N 1.853 120.500 118.700 -0.089 0.000 2.549 211 N HA 0.249 4.989 4.740 0.000 0.000 0.281 211 N C -0.951 174.586 175.510 0.045 0.000 1.084 211 N CA -0.439 52.596 53.050 -0.025 0.000 0.862 211 N CB 0.918 39.389 38.487 -0.027 0.000 1.333 211 N HN 0.829 nan 8.380 nan 0.000 0.523 212 H N 3.770 122.804 119.070 -0.061 0.000 2.643 212 H HA 0.237 4.793 4.556 0.000 0.000 0.259 212 H C 0.475 175.802 175.328 -0.001 0.000 1.298 212 H CA -0.351 55.682 56.048 -0.024 0.000 1.301 212 H CB 0.727 30.482 29.762 -0.012 0.000 1.422 212 H HN 0.495 nan 8.280 nan 0.000 0.521 213 K N 2.552 122.935 120.400 -0.028 0.000 2.063 213 K HA -0.109 4.211 4.320 0.000 0.000 0.208 213 K C -1.005 175.479 176.600 -0.194 0.000 1.048 213 K CA 1.248 57.482 56.287 -0.087 0.000 0.928 213 K CB -0.714 31.763 32.500 -0.038 0.000 0.713 213 K HN 0.484 nan 8.250 nan 0.000 0.442 214 P HA -0.126 nan 4.420 nan 0.000 0.223 214 P C 0.787 177.877 177.300 -0.349 0.000 1.144 214 P CA 1.388 64.296 63.100 -0.320 0.000 0.783 214 P CB 0.098 31.605 31.700 -0.321 0.000 0.771 215 S N -3.546 111.876 115.700 -0.463 0.000 2.666 215 S HA 0.151 4.621 4.470 0.000 0.000 0.239 215 S C 0.339 174.874 174.600 -0.108 0.000 1.031 215 S CA -0.456 57.614 58.200 -0.216 0.000 1.015 215 S CB -0.998 62.137 63.200 -0.109 0.000 0.981 215 S HN -0.064 nan 8.310 nan 0.000 0.547 216 N N 1.446 120.075 118.700 -0.118 0.000 2.705 216 N HA -0.129 4.611 4.740 0.000 0.000 0.255 216 N C -1.091 174.405 175.510 -0.023 0.000 1.008 216 N CA 1.373 54.389 53.050 -0.056 0.000 0.742 216 N CB -1.878 36.583 38.487 -0.043 0.000 0.906 216 N HN 0.507 nan 8.380 nan 0.000 0.541 217 T N 0.493 115.046 114.554 -0.002 0.000 2.792 217 T HA 0.424 4.774 4.350 0.000 0.000 0.280 217 T C 0.215 174.921 174.700 0.011 0.000 0.990 217 T CA -0.680 61.432 62.100 0.020 0.000 0.960 217 T CB 1.787 70.692 68.868 0.062 0.000 0.939 217 T HN 0.046 nan 8.240 nan 0.000 0.439 218 K N 2.187 122.582 120.400 -0.009 0.000 2.292 218 K HA 0.680 5.000 4.320 0.000 0.000 0.257 218 K C -1.187 175.390 176.600 -0.039 0.000 0.940 218 K CA -0.812 55.459 56.287 -0.027 0.000 0.811 218 K CB 2.025 34.509 32.500 -0.026 0.000 1.120 218 K HN 0.304 nan 8.250 nan 0.000 0.428 219 V N 2.911 122.786 119.914 -0.064 0.000 2.398 219 V HA 0.116 4.236 4.120 0.000 0.000 0.282 219 V C -0.883 175.154 176.094 -0.094 0.000 1.014 219 V CA -0.898 61.357 62.300 -0.074 0.000 0.838 219 V CB 1.291 33.057 31.823 -0.095 0.000 1.018 219 V HN 0.701 nan 8.190 nan 0.000 0.432 220 D N 3.548 123.906 120.400 -0.070 0.000 2.741 220 D HA 0.170 4.810 4.640 0.000 0.000 0.233 220 D C 0.384 176.647 176.300 -0.061 0.000 1.160 220 D CA -0.190 53.765 54.000 -0.074 0.000 1.003 220 D CB 0.795 41.567 40.800 -0.046 0.000 1.064 220 D HN 0.387 nan 8.370 nan 0.000 0.503 221 K N 1.381 121.731 120.400 -0.085 0.000 2.326 221 K HA 0.122 4.442 4.320 0.000 0.000 0.275 221 K C 0.070 176.654 176.600 -0.027 0.000 1.018 221 K CA -0.269 55.988 56.287 -0.050 0.000 0.962 221 K CB 0.958 33.421 32.500 -0.061 0.000 0.953 221 K HN 0.003 nan 8.250 nan 0.000 0.475 226 E N 4.933 125.212 120.200 0.131 0.000 2.320 226 E HA 0.649 4.999 4.350 0.000 0.000 0.264 226 E C -2.385 174.271 176.600 0.092 0.000 0.923 226 E CA -1.828 54.639 56.400 0.112 0.000 0.796 226 E CB 2.816 32.564 29.700 0.080 0.000 1.262 226 E HN 0.522 nan 8.360 nan 0.000 0.428 227 P HA 0.048 nan 4.420 nan 0.000 0.296 227 P C -0.693 176.634 177.300 0.046 0.000 1.295 227 P CA -0.252 62.886 63.100 0.063 0.000 0.754 227 P CB 0.477 32.211 31.700 0.057 0.000 1.311 228 K N 0.000 120.421 120.400 0.036 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.303 56.287 0.027 0.000 0.838 228 K CB 0.000 32.514 32.500 0.024 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543