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_G 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 0.000 176.633 176.600 0.054 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.721 29.700 0.034 0.000 0.812 2 V N 2.565 122.522 119.914 0.073 0.000 2.485 2 V HA 0.105 4.225 4.120 0.000 0.000 0.287 2 V C -0.475 175.675 176.094 0.094 0.000 1.022 2 V CA 1.036 63.406 62.300 0.116 0.000 1.067 2 V CB -0.283 31.578 31.823 0.064 0.000 0.967 2 V HN 0.556 nan 8.190 nan 0.000 0.479 3 Q N 4.762 124.638 119.800 0.126 0.000 2.900 3 Q HA 0.607 4.947 4.340 0.000 0.000 0.297 3 Q C -1.673 174.378 176.000 0.085 0.000 0.889 3 Q CA -0.814 55.044 55.803 0.091 0.000 0.777 3 Q CB 1.331 30.102 28.738 0.056 0.000 1.518 3 Q HN 0.396 nan 8.270 nan 0.000 0.430 4 L N 1.244 122.502 121.223 0.058 0.000 2.372 4 L HA 0.563 4.903 4.340 0.000 0.000 0.273 4 L C -0.980 175.898 176.870 0.014 0.000 0.989 4 L CA -0.741 54.111 54.840 0.020 0.000 0.841 4 L CB 1.351 43.409 42.059 -0.002 0.000 1.225 4 L HN 0.555 nan 8.230 nan 0.000 0.414 5 L N 3.800 125.019 121.223 -0.007 0.000 2.313 5 L HA 0.300 4.640 4.340 0.000 0.000 0.282 5 L C 0.127 177.003 176.870 0.010 0.000 1.092 5 L CA -0.140 54.702 54.840 0.004 0.000 0.831 5 L CB 0.483 42.536 42.059 -0.010 0.000 1.159 5 L HN 0.573 nan 8.230 nan 0.000 0.442 6 E N 2.902 123.127 120.200 0.041 0.000 2.114 6 E HA 0.324 4.674 4.350 0.000 0.000 0.266 6 E C -0.644 175.989 176.600 0.055 0.000 0.896 6 E CA -0.397 56.048 56.400 0.075 0.000 0.750 6 E CB 1.643 31.419 29.700 0.127 0.000 1.121 6 E HN 0.570 nan 8.360 nan 0.000 0.413 7 S N 1.283 117.010 115.700 0.046 0.000 2.546 7 S HA 0.644 5.114 4.470 0.000 0.000 0.265 7 S C 0.825 175.433 174.600 0.012 0.000 1.190 7 S CA -0.006 58.209 58.200 0.025 0.000 1.014 7 S CB 0.538 63.754 63.200 0.027 0.000 1.087 7 S HN 0.858 nan 8.310 nan 0.000 0.525 8 G N -0.485 108.308 108.800 -0.011 0.000 2.601 8 G HA2 0.276 4.236 3.960 0.000 0.000 0.252 8 G HA3 0.276 4.236 3.960 0.000 0.000 0.252 8 G C 0.444 175.307 174.900 -0.062 0.000 1.294 8 G CA -0.222 44.847 45.100 -0.051 0.000 0.912 8 G HN 2.082 nan 8.290 nan 0.000 0.574 9 G N -2.243 106.496 108.800 -0.102 0.000 2.445 9 G HA2 0.495 4.455 3.960 0.000 0.000 0.212 9 G HA3 0.495 4.455 3.960 0.000 0.000 0.212 9 G C 1.066 175.910 174.900 -0.093 0.000 1.217 9 G CA 1.268 46.312 45.100 -0.094 0.000 1.002 9 G HN 3.319 nan 8.290 nan 0.000 0.574 10 G N -1.517 107.237 108.800 -0.077 0.000 2.741 10 G HA2 0.407 4.367 3.960 0.000 0.000 0.222 10 G HA3 0.407 4.367 3.960 0.000 0.000 0.222 10 G C 0.027 174.880 174.900 -0.078 0.000 1.364 10 G CA 0.590 45.644 45.100 -0.078 0.000 0.866 10 G HN 2.440 nan 8.290 nan 0.000 0.555 11 L N -2.040 119.141 121.223 -0.069 0.000 2.333 11 L HA 0.990 5.330 4.340 0.000 0.000 0.269 11 L C -0.121 176.734 176.870 -0.025 0.000 1.010 11 L CA -1.237 53.575 54.840 -0.048 0.000 0.818 11 L CB 2.112 44.138 42.059 -0.054 0.000 1.306 11 L HN 1.526 nan 8.230 nan 0.000 0.430 12 V N 1.856 121.764 119.914 -0.010 0.000 3.049 12 V HA 0.498 4.618 4.120 0.000 0.000 0.309 12 V C -0.668 175.437 176.094 0.018 0.000 1.148 12 V CA -0.767 61.529 62.300 -0.007 0.000 0.990 12 V CB 2.574 34.376 31.823 -0.035 0.000 1.039 12 V HN 0.948 nan 8.190 nan 0.000 0.430 13 K N 4.567 124.978 120.400 0.018 0.000 2.202 13 K HA 0.393 4.713 4.320 0.000 0.000 0.264 13 K C -2.571 174.040 176.600 0.018 0.000 1.010 13 K CA -1.414 54.888 56.287 0.025 0.000 0.940 13 K CB 0.379 32.890 32.500 0.018 0.000 0.983 13 K HN 0.476 nan 8.250 nan 0.000 0.475 14 P HA -0.041 nan 4.420 nan 0.000 0.267 14 P C 0.582 177.891 177.300 0.015 0.000 1.205 14 P CA 0.762 63.876 63.100 0.024 0.000 0.765 14 P CB 0.580 32.295 31.700 0.026 0.000 0.828 15 G N 1.771 110.580 108.800 0.015 0.000 2.232 15 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 15 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 15 G C 0.575 175.474 174.900 -0.001 0.000 0.996 15 G CA -0.198 44.907 45.100 0.008 0.000 0.626 15 G HN 0.882 nan 8.290 nan 0.000 0.509 16 G N -0.083 108.714 108.800 -0.006 0.000 2.504 16 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 16 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 16 G C -0.116 174.760 174.900 -0.039 0.000 1.182 16 G CA 0.754 45.842 45.100 -0.021 0.000 0.894 16 G HN 0.848 nan 8.290 nan 0.000 0.521 17 S N -0.630 115.035 115.700 -0.058 0.000 2.532 17 S HA 0.700 5.170 4.470 0.000 0.000 0.301 17 S C -0.419 174.109 174.600 -0.119 0.000 1.083 17 S CA -0.401 57.743 58.200 -0.092 0.000 1.025 17 S CB 1.639 64.790 63.200 -0.083 0.000 1.056 17 S HN 0.466 nan 8.310 nan 0.000 0.494 18 L N 1.376 122.491 121.223 -0.181 0.000 2.250 18 L HA 0.694 5.034 4.340 0.000 0.000 0.252 18 L C -0.542 176.182 176.870 -0.244 0.000 1.054 18 L CA -0.828 53.894 54.840 -0.197 0.000 0.856 18 L CB 1.910 43.835 42.059 -0.223 0.000 1.443 18 L HN 0.472 nan 8.230 nan 0.000 0.427 19 R N 1.462 121.829 120.500 -0.222 0.000 2.631 19 R HA 0.451 4.791 4.340 0.000 0.000 0.289 19 R C -1.490 174.688 176.300 -0.203 0.000 1.303 19 R CA -0.479 55.488 56.100 -0.222 0.000 0.989 19 R CB 0.956 31.177 30.300 -0.131 0.000 1.208 19 R HN 0.504 nan 8.270 nan 0.000 0.461 20 L N 1.960 122.979 121.223 -0.339 0.000 2.474 20 L HA 0.417 4.757 4.340 0.000 0.000 0.259 20 L C 0.447 177.269 176.870 -0.079 0.000 1.232 20 L CA 0.066 54.726 54.840 -0.300 0.000 0.821 20 L CB 0.908 42.571 42.059 -0.660 0.000 1.108 20 L HN 0.769 nan 8.230 nan 0.000 0.495 21 S N -0.844 114.906 115.700 0.084 0.000 2.615 21 S HA 0.622 5.092 4.470 0.000 0.000 0.268 21 S C -1.129 173.556 174.600 0.141 0.000 1.146 21 S CA -0.926 57.361 58.200 0.144 0.000 0.818 21 S CB 1.537 64.814 63.200 0.128 0.000 1.111 21 S HN 1.071 nan 8.310 nan 0.000 0.465 22 c N 0.739 119.310 118.600 -0.048 0.000 3.135 22 c HA 0.863 5.433 4.570 0.000 0.000 0.428 22 c C 0.163 174.145 174.090 -0.181 0.000 0.972 22 c CA 0.184 56.472 56.329 -0.068 0.000 1.218 22 c CB 0.134 42.628 42.510 -0.028 0.000 1.595 22 c HN 1.814 nan 8.230 nan 0.000 0.576 23 A N 3.284 126.017 122.820 -0.146 0.000 2.257 23 A HA 1.017 5.337 4.320 0.000 0.000 0.290 23 A C 0.367 177.853 177.584 -0.163 0.000 1.201 23 A CA 0.032 51.970 52.037 -0.165 0.000 0.863 23 A CB 0.788 19.715 19.000 -0.121 0.000 1.256 23 A HN 2.698 nan 8.150 nan 0.000 0.506 24 A N -0.842 121.844 122.820 -0.222 0.000 2.539 24 A HA 0.726 5.046 4.320 0.000 0.000 0.296 24 A C -0.420 176.974 177.584 -0.317 0.000 1.073 24 A CA -0.315 51.536 52.037 -0.310 0.000 0.700 24 A CB 1.270 19.880 19.000 -0.649 0.000 1.296 24 A HN 1.044 nan 8.150 nan 0.000 0.405 25 S N -0.802 114.755 115.700 -0.239 0.000 2.599 25 S HA 0.795 5.265 4.470 0.000 0.000 0.294 25 S C 0.933 175.464 174.600 -0.116 0.000 1.094 25 S CA 0.301 58.400 58.200 -0.168 0.000 0.931 25 S CB 1.674 64.832 63.200 -0.069 0.000 1.093 25 S HN 2.522 nan 8.310 nan 0.000 0.488 26 G N 0.786 109.552 108.800 -0.058 0.000 2.336 26 G HA2 -0.225 3.735 3.960 0.000 0.000 0.233 26 G HA3 -0.225 3.735 3.960 0.000 0.000 0.233 26 G C -0.101 174.881 174.900 0.137 0.000 1.053 26 G CA 0.614 45.749 45.100 0.059 0.000 0.625 26 G HN 1.133 nan 8.290 nan 0.000 0.511 27 F N 0.082 120.012 119.950 -0.034 0.000 2.620 27 F HA 0.846 5.373 4.527 0.000 0.000 0.320 27 F C -0.170 175.644 175.800 0.023 0.000 1.069 27 F CA -0.707 57.290 58.000 -0.004 0.000 0.953 27 F CB 1.148 40.081 39.000 -0.110 0.000 1.322 27 F HN 0.050 nan 8.300 nan 0.000 0.479 28 T N 2.706 117.394 114.554 0.223 0.000 2.837 28 T HA 0.341 4.691 4.350 0.000 0.000 0.285 28 T C 1.105 175.971 174.700 0.276 0.000 0.984 28 T CA -0.579 61.581 62.100 0.102 0.000 1.049 28 T CB 1.592 70.537 68.868 0.127 0.000 0.947 28 T HN 0.706 nan 8.240 nan 0.000 0.472 29 L N 2.352 123.627 121.223 0.086 0.000 2.291 29 L HA 0.009 4.349 4.340 0.000 0.000 0.214 29 L C 2.081 179.091 176.870 0.233 0.000 1.120 29 L CA 0.986 55.944 54.840 0.196 0.000 0.799 29 L CB -0.309 41.774 42.059 0.041 0.000 0.925 29 L HN 0.735 nan 8.230 nan 0.000 0.446 30 I N -0.735 119.929 120.570 0.157 0.000 2.454 30 I HA -0.289 3.881 4.170 0.000 0.000 0.254 30 I C 1.891 178.064 176.117 0.093 0.000 1.156 30 I CA 1.235 62.598 61.300 0.105 0.000 1.433 30 I CB -0.456 37.583 38.000 0.064 0.000 1.082 30 I HN 0.341 nan 8.210 nan 0.000 0.432 31 N N -0.566 118.211 118.700 0.128 0.000 2.446 31 N HA 0.003 4.743 4.740 0.000 0.000 0.179 31 N C -0.340 174.951 175.510 -0.365 0.000 1.054 31 N CA 0.471 53.424 53.050 -0.162 0.000 0.905 31 N CB 0.386 38.670 38.487 -0.338 0.000 0.973 31 N HN 0.289 nan 8.380 nan 0.000 0.448 32 Y N 0.099 120.434 120.300 0.058 0.000 2.499 32 Y HA 0.376 4.926 4.550 0.000 0.000 0.347 32 Y C 0.367 176.277 175.900 0.017 0.000 0.987 32 Y CA -1.149 56.961 58.100 0.016 0.000 1.044 32 Y CB 1.341 39.781 38.460 -0.033 0.000 1.245 32 Y HN -0.258 nan 8.280 nan 0.000 0.461 36 W N 0.617 121.840 121.300 -0.128 0.000 2.781 36 W HA 0.662 5.322 4.660 0.000 0.000 0.333 36 W C -0.777 175.700 176.519 -0.070 0.000 1.047 36 W CA -0.585 56.718 57.345 -0.070 0.000 1.236 36 W CB 1.733 31.201 29.460 0.014 0.000 1.394 36 W HN 0.089 nan 8.180 nan 0.000 0.466 37 V N 5.225 125.295 119.914 0.260 0.000 2.524 37 V HA 0.460 4.580 4.120 0.000 0.000 0.297 37 V C 0.102 176.379 176.094 0.306 0.000 1.035 37 V CA -1.129 61.324 62.300 0.255 0.000 0.867 37 V CB 1.069 33.039 31.823 0.245 0.000 1.004 37 V HN 0.563 nan 8.190 nan 0.000 0.426 38 R N 4.236 124.761 120.500 0.041 0.000 2.553 38 R HA 0.665 5.005 4.340 0.000 0.000 0.263 38 R C -0.847 175.463 176.300 0.015 0.000 1.066 38 R CA -0.666 55.266 56.100 -0.279 0.000 1.135 38 R CB 1.963 31.656 30.300 -1.012 0.000 1.148 38 R HN 0.735 nan 8.270 nan 0.000 0.558 39 Q N 1.348 121.144 119.800 -0.008 0.000 2.526 39 Q HA 0.352 4.692 4.340 0.000 0.000 0.238 39 Q C -1.450 174.579 176.000 0.049 0.000 0.866 39 Q CA -0.419 55.449 55.803 0.109 0.000 0.801 39 Q CB 1.801 30.711 28.738 0.287 0.000 1.380 39 Q HN 0.851 nan 8.270 nan 0.000 0.446 40 A N 4.535 127.377 122.820 0.036 0.000 2.520 40 A HA 0.356 4.676 4.320 0.000 0.000 0.235 40 A C -2.232 175.387 177.584 0.058 0.000 1.065 40 A CA -0.707 51.357 52.037 0.045 0.000 0.764 40 A CB -0.281 18.750 19.000 0.052 0.000 1.002 40 A HN 0.551 nan 8.150 nan 0.000 0.502 41 P HA 0.203 nan 4.420 nan 0.000 0.260 41 P C 0.841 178.176 177.300 0.057 0.000 1.185 41 P CA 1.871 65.005 63.100 0.057 0.000 0.763 41 P CB 0.237 31.975 31.700 0.063 0.000 0.776 42 G N 2.124 110.955 108.800 0.052 0.000 2.249 42 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 42 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 42 G C -0.078 174.849 174.900 0.045 0.000 1.036 42 G CA 0.090 45.217 45.100 0.046 0.000 0.824 42 G HN 0.555 nan 8.290 nan 0.000 0.504 43 K N -1.048 119.382 120.400 0.051 0.000 2.439 43 K HA 0.645 4.965 4.320 0.000 0.000 0.260 43 K C 0.765 177.398 176.600 0.055 0.000 1.032 43 K CA -0.626 55.691 56.287 0.049 0.000 0.882 43 K CB 1.335 33.867 32.500 0.052 0.000 1.420 43 K HN 0.374 nan 8.250 nan 0.000 0.455 44 G N 0.825 109.657 108.800 0.053 0.000 2.559 44 G HA2 0.285 4.245 3.960 0.000 0.000 0.235 44 G HA3 0.285 4.245 3.960 0.000 0.000 0.235 44 G C -0.377 174.577 174.900 0.089 0.000 1.266 44 G CA -0.307 44.829 45.100 0.061 0.000 0.847 44 G HN 0.281 nan 8.290 nan 0.000 0.583 45 L N 0.027 121.318 121.223 0.113 0.000 2.265 45 L HA 0.582 4.922 4.340 0.000 0.000 0.288 45 L C 0.294 177.289 176.870 0.209 0.000 1.058 45 L CA -0.993 53.954 54.840 0.179 0.000 0.809 45 L CB 1.120 43.318 42.059 0.231 0.000 1.179 45 L HN 0.637 nan 8.230 nan 0.000 0.429 46 E N 2.384 122.702 120.200 0.197 0.000 2.204 46 E HA 0.251 4.601 4.350 0.000 0.000 0.276 46 E C -1.415 175.363 176.600 0.296 0.000 0.974 46 E CA -0.866 55.664 56.400 0.217 0.000 0.815 46 E CB 1.077 30.860 29.700 0.137 0.000 1.119 46 E HN 0.685 nan 8.360 nan 0.000 0.393 47 W N 5.349 126.756 121.300 0.178 0.000 2.266 47 W HA 0.239 4.899 4.660 0.000 0.000 0.317 47 W C -0.479 176.147 176.519 0.179 0.000 1.310 47 W CA -0.267 57.204 57.345 0.209 0.000 1.207 47 W CB 0.962 30.557 29.460 0.225 0.000 1.199 47 W HN 0.367 nan 8.180 nan 0.000 0.544 48 V N 3.821 123.335 119.914 -0.667 0.000 2.743 48 V HA 0.149 4.269 4.120 0.000 0.000 0.237 48 V C 0.443 175.855 176.094 -1.137 0.000 1.113 48 V CA 1.130 63.061 62.300 -0.614 0.000 1.141 48 V CB 0.198 31.984 31.823 -0.061 0.000 0.873 48 V HN 0.587 nan 8.190 nan 0.000 0.486 49 S N -0.596 114.441 115.700 -1.105 0.000 2.565 49 S HA 0.640 5.110 4.470 0.000 0.000 0.269 49 S C -1.114 173.523 174.600 0.062 0.000 1.153 49 S CA 0.136 57.982 58.200 -0.590 0.000 0.835 49 S CB 2.071 65.151 63.200 -0.201 0.000 1.122 49 S HN 0.621 nan 8.310 nan 0.000 0.462 50 S N 3.048 118.922 115.700 0.289 0.000 2.540 50 S HA 0.843 5.313 4.470 0.000 0.000 0.275 50 S C -0.874 173.812 174.600 0.143 0.000 1.123 50 S CA -0.654 57.753 58.200 0.345 0.000 0.907 50 S CB 1.365 64.906 63.200 0.569 0.000 1.081 50 S HN 1.029 nan 8.310 nan 0.000 0.476 51 I N 0.733 121.363 120.570 0.099 0.000 3.467 51 I HA 0.539 4.709 4.170 0.000 0.000 0.314 51 I C 0.991 177.156 176.117 0.080 0.000 1.177 51 I CA -0.506 60.833 61.300 0.065 0.000 0.943 51 I CB 1.843 39.881 38.000 0.064 0.000 1.338 51 I HN 0.916 nan 8.210 nan 0.000 0.482 52 S N 0.110 115.866 115.700 0.094 0.000 2.387 52 S HA -0.086 4.384 4.470 0.000 0.000 0.221 52 S C 1.572 176.217 174.600 0.074 0.000 1.041 52 S CA 0.972 59.222 58.200 0.084 0.000 0.959 52 S CB -0.695 62.549 63.200 0.074 0.000 0.843 52 S HN 0.757 nan 8.310 nan 0.000 0.488 53 S N 1.126 116.872 115.700 0.077 0.000 2.595 53 S HA 0.148 4.618 4.470 0.000 0.000 0.235 53 S C 0.925 175.544 174.600 0.032 0.000 0.974 53 S CA 0.587 58.819 58.200 0.053 0.000 0.942 53 S CB -0.761 62.474 63.200 0.058 0.000 0.766 53 S HN 0.587 nan 8.310 nan 0.000 0.536 54 S N -0.172 115.555 115.700 0.045 0.000 3.146 54 S HA -0.221 4.249 4.470 0.000 0.000 0.285 54 S C 1.362 175.949 174.600 -0.022 0.000 1.293 54 S CA 0.930 59.149 58.200 0.030 0.000 1.137 54 S CB -2.164 61.056 63.200 0.033 0.000 1.357 54 S HN 0.665 nan 8.310 nan 0.000 0.678 55 S N -0.872 114.790 115.700 -0.064 0.000 2.377 55 S HA 0.095 4.565 4.470 0.000 0.000 0.223 55 S C 0.339 174.665 174.600 -0.457 0.000 1.030 55 S CA 0.808 58.835 58.200 -0.288 0.000 0.970 55 S CB -0.008 62.952 63.200 -0.401 0.000 0.830 55 S HN 0.644 nan 8.310 nan 0.000 0.473 56 Y N 0.818 121.097 120.300 -0.036 0.000 2.356 56 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 56 Y C -0.130 175.663 175.900 -0.178 0.000 0.958 56 Y CA -0.591 57.447 58.100 -0.104 0.000 1.196 56 Y CB 0.527 38.927 38.460 -0.099 0.000 1.137 56 Y HN 0.027 nan 8.280 nan 0.000 0.485 57 I N 3.732 124.243 120.570 -0.098 0.000 2.646 57 I HA 0.431 4.601 4.170 0.000 0.000 0.299 57 I C -0.709 175.300 176.117 -0.180 0.000 1.036 57 I CA -0.934 60.300 61.300 -0.109 0.000 1.074 57 I CB 1.997 40.003 38.000 0.009 0.000 1.258 57 I HN 0.540 nan 8.210 nan 0.000 0.430 58 H N 4.085 123.199 119.070 0.073 0.000 2.806 58 H HA 0.504 5.060 4.556 0.000 0.000 0.367 58 H C -1.636 173.683 175.328 -0.014 0.000 1.136 58 H CA -0.603 55.578 56.048 0.221 0.000 1.178 58 H CB 2.063 32.087 29.762 0.438 0.000 1.718 58 H HN 0.353 nan 8.280 nan 0.000 0.540 59 Y N -0.213 120.299 120.300 0.354 0.000 2.477 59 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 59 Y C 0.433 176.343 175.900 0.018 0.000 0.981 59 Y CA -0.933 57.190 58.100 0.039 0.000 1.033 59 Y CB 1.685 40.162 38.460 0.027 0.000 1.245 59 Y HN 0.741 nan 8.280 nan 0.000 0.455 60 A N 1.568 124.289 122.820 -0.164 0.000 2.466 60 A HA 0.045 4.365 4.320 0.000 0.000 0.238 60 A C 1.088 178.714 177.584 0.069 0.000 1.074 60 A CA 0.022 52.075 52.037 0.027 0.000 0.774 60 A CB 0.181 19.111 19.000 -0.118 0.000 1.015 60 A HN 0.927 nan 8.150 nan 0.000 0.498 61 D N 0.831 121.292 120.400 0.101 0.000 2.097 61 D HA -0.152 4.488 4.640 0.000 0.000 0.195 61 D C 2.374 178.668 176.300 -0.010 0.000 0.989 61 D CA 2.111 56.147 54.000 0.059 0.000 0.827 61 D CB -0.130 40.710 40.800 0.067 0.000 0.966 61 D HN 0.696 nan 8.370 nan 0.000 0.456 62 S N -0.421 115.261 115.700 -0.030 0.000 2.419 62 S HA -0.086 4.384 4.470 0.000 0.000 0.233 62 S C 2.046 176.545 174.600 -0.168 0.000 1.016 62 S CA 0.659 58.815 58.200 -0.073 0.000 0.974 62 S CB -0.204 62.963 63.200 -0.055 0.000 0.786 62 S HN 0.069 nan 8.310 nan 0.000 0.492 63 V N 1.095 120.869 119.914 -0.234 0.000 3.354 63 V HA 0.210 4.330 4.120 0.000 0.000 0.258 63 V C 1.159 177.046 176.094 -0.346 0.000 1.159 63 V CA 0.173 62.188 62.300 -0.476 0.000 1.125 63 V CB -0.434 31.027 31.823 -0.602 0.000 0.774 63 V HN 0.424 nan 8.190 nan 0.000 0.464 64 K N 0.574 120.865 120.400 -0.182 0.000 2.524 64 K HA 0.206 4.526 4.320 0.000 0.000 0.279 64 K C 1.241 177.720 176.600 -0.201 0.000 0.993 64 K CA 1.054 57.227 56.287 -0.189 0.000 1.030 64 K CB 0.169 32.631 32.500 -0.063 0.000 0.891 64 K HN 0.411 nan 8.250 nan 0.000 0.488 65 G N 3.331 111.977 108.800 -0.256 0.000 2.179 65 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 65 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 65 G C 0.734 175.565 174.900 -0.115 0.000 0.977 65 G CA 0.583 45.585 45.100 -0.164 0.000 0.641 65 G HN 0.746 nan 8.290 nan 0.000 0.533 66 R N -1.767 118.664 120.500 -0.114 0.000 2.320 66 R HA 0.364 4.704 4.340 0.000 0.000 0.193 66 R C 0.318 176.795 176.300 0.294 0.000 0.885 66 R CA 0.101 56.227 56.100 0.043 0.000 1.085 66 R CB 0.375 30.674 30.300 -0.002 0.000 1.253 66 R HN 0.230 nan 8.270 nan 0.000 0.636 67 F N 1.368 121.239 119.950 -0.133 0.000 2.440 67 F HA 0.353 4.880 4.527 0.000 0.000 0.328 67 F C 0.626 176.409 175.800 -0.027 0.000 1.070 67 F CA -1.295 56.672 58.000 -0.054 0.000 1.011 67 F CB 1.581 40.611 39.000 0.050 0.000 1.226 67 F HN -0.157 nan 8.300 nan 0.000 0.491 68 T N 0.240 114.952 114.554 0.262 0.000 3.103 68 T HA 0.413 4.763 4.350 0.000 0.000 0.352 68 T C -0.630 174.220 174.700 0.251 0.000 1.048 68 T CA -0.469 61.791 62.100 0.267 0.000 1.175 68 T CB 0.131 69.056 68.868 0.096 0.000 1.029 68 T HN 0.568 nan 8.240 nan 0.000 0.498 69 I N 3.851 124.635 120.570 0.357 0.000 2.471 69 I HA 0.516 4.686 4.170 0.000 0.000 0.286 69 I C -0.060 176.176 176.117 0.198 0.000 1.079 69 I CA 0.380 61.810 61.300 0.217 0.000 1.398 69 I CB 0.472 38.555 38.000 0.137 0.000 1.403 69 I HN 0.918 nan 8.210 nan 0.000 0.530 70 S N 7.457 123.289 115.700 0.221 0.000 2.541 70 S HA 0.661 5.131 4.470 0.000 0.000 0.271 70 S C -0.718 174.047 174.600 0.276 0.000 1.133 70 S CA -1.054 57.263 58.200 0.195 0.000 0.876 70 S CB 2.116 65.395 63.200 0.133 0.000 1.105 70 S HN 0.894 nan 8.310 nan 0.000 0.470 71 R N 0.484 121.114 120.500 0.215 0.000 2.930 71 R HA 0.715 5.055 4.340 0.000 0.000 0.257 71 R C -1.923 174.505 176.300 0.214 0.000 1.107 71 R CA -0.628 55.605 56.100 0.222 0.000 0.999 71 R CB 1.547 31.922 30.300 0.126 0.000 1.209 71 R HN 0.627 nan 8.270 nan 0.000 0.486 72 D N 0.276 120.794 120.400 0.197 0.000 2.381 72 D HA 0.201 4.841 4.640 0.000 0.000 0.245 72 D C -0.111 176.242 176.300 0.088 0.000 1.297 72 D CA -0.466 53.630 54.000 0.159 0.000 0.931 72 D CB 0.647 41.596 40.800 0.248 0.000 1.334 72 D HN 0.590 nan 8.370 nan 0.000 0.535 73 N N 1.445 120.183 118.700 0.063 0.000 2.133 73 N HA -0.255 4.485 4.740 0.000 0.000 0.193 73 N C 1.547 177.071 175.510 0.023 0.000 1.012 73 N CA 1.604 54.678 53.050 0.039 0.000 0.871 73 N CB 0.181 38.694 38.487 0.042 0.000 1.011 73 N HN 0.502 nan 8.380 nan 0.000 0.435 74 A N 1.157 123.996 122.820 0.032 0.000 1.873 74 A HA -0.107 4.213 4.320 0.000 0.000 0.215 74 A C 1.993 179.587 177.584 0.017 0.000 1.186 74 A CA 1.243 53.293 52.037 0.022 0.000 0.616 74 A CB -0.379 18.637 19.000 0.026 0.000 0.823 74 A HN 0.123 nan 8.150 nan 0.000 0.442 75 E N -0.312 119.911 120.200 0.038 0.000 2.512 75 E HA 0.004 4.354 4.350 0.000 0.000 0.195 75 E C 0.150 176.741 176.600 -0.014 0.000 1.083 75 E CA 0.044 56.466 56.400 0.036 0.000 0.873 75 E CB -0.816 28.950 29.700 0.109 0.000 0.897 75 E HN 0.560 nan 8.360 nan 0.000 0.514 76 N N 0.212 118.890 118.700 -0.036 0.000 2.691 76 N HA -0.245 4.495 4.740 0.000 0.000 0.277 76 N C -1.559 173.868 175.510 -0.138 0.000 1.029 76 N CA 0.942 53.931 53.050 -0.101 0.000 0.798 76 N CB -0.750 37.646 38.487 -0.152 0.000 0.922 76 N HN 0.099 nan 8.380 nan 0.000 0.562 77 S N 0.262 115.893 115.700 -0.114 0.000 2.625 77 S HA 0.805 5.275 4.470 0.000 0.000 0.271 77 S C -2.091 172.347 174.600 -0.270 0.000 1.161 77 S CA -0.852 57.206 58.200 -0.236 0.000 0.820 77 S CB 1.066 64.100 63.200 -0.277 0.000 1.137 77 S HN 0.547 nan 8.310 nan 0.000 0.470 78 L N 2.784 123.729 121.223 -0.464 0.000 2.505 78 L HA 0.714 5.054 4.340 0.000 0.000 0.266 78 L C -2.221 174.522 176.870 -0.212 0.000 0.954 78 L CA -0.207 54.498 54.840 -0.224 0.000 0.852 78 L CB 1.243 43.213 42.059 -0.149 0.000 1.282 78 L HN 0.777 nan 8.230 nan 0.000 0.403 79 Y N 4.741 125.198 120.300 0.263 0.000 2.549 79 Y HA 0.811 5.361 4.550 0.000 0.000 0.339 79 Y C -0.786 175.224 175.900 0.183 0.000 1.053 79 Y CA -1.090 57.144 58.100 0.222 0.000 1.105 79 Y CB 2.030 40.534 38.460 0.073 0.000 1.258 79 Y HN 0.594 nan 8.280 nan 0.000 0.478 80 L N 2.398 123.615 121.223 -0.009 0.000 2.482 80 L HA 0.493 4.833 4.340 0.000 0.000 0.269 80 L C -1.146 175.494 176.870 -0.383 0.000 0.967 80 L CA -0.632 53.997 54.840 -0.352 0.000 0.851 80 L CB 1.722 43.088 42.059 -1.156 0.000 1.242 80 L HN 0.723 nan 8.230 nan 0.000 0.404 81 Q N 4.418 124.066 119.800 -0.255 0.000 2.222 81 Q HA 0.876 5.216 4.340 0.000 0.000 0.252 81 Q C -1.876 173.878 176.000 -0.411 0.000 0.926 81 Q CA -0.203 55.436 55.803 -0.273 0.000 0.899 81 Q CB 1.591 30.245 28.738 -0.141 0.000 1.250 81 Q HN 0.780 nan 8.270 nan 0.000 0.441 82 L N 3.288 124.550 121.223 0.064 0.000 2.905 82 L HA 0.394 4.734 4.340 0.000 0.000 0.260 82 L C -1.005 175.909 176.870 0.074 0.000 0.933 82 L CA -0.795 54.101 54.840 0.093 0.000 1.034 82 L CB 1.518 43.601 42.059 0.040 0.000 1.550 82 L HN 0.673 nan 8.230 nan 0.000 0.480 83 R N 1.525 122.077 120.500 0.085 0.000 2.577 83 R HA 0.482 4.822 4.340 0.000 0.000 0.269 83 R C 0.984 177.327 176.300 0.072 0.000 1.084 83 R CA 0.048 56.184 56.100 0.061 0.000 1.163 83 R CB 0.654 30.981 30.300 0.045 0.000 1.100 83 R HN 0.743 nan 8.270 nan 0.000 0.547 84 A N 1.387 124.243 122.820 0.059 0.000 2.070 84 A HA -0.138 4.182 4.320 0.000 0.000 0.220 84 A C 1.198 178.828 177.584 0.077 0.000 1.159 84 A CA 1.260 53.337 52.037 0.067 0.000 0.656 84 A CB -0.328 18.704 19.000 0.053 0.000 0.800 84 A HN 0.725 nan 8.150 nan 0.000 0.453 85 E N -0.290 119.952 120.200 0.070 0.000 2.403 85 E HA -0.001 4.349 4.350 0.000 0.000 0.187 85 E C -0.558 176.099 176.600 0.095 0.000 1.073 85 E CA 0.238 56.680 56.400 0.070 0.000 0.888 85 E CB -0.096 29.634 29.700 0.049 0.000 1.035 85 E HN 0.454 nan 8.360 nan 0.000 0.471 86 D N 1.176 121.656 120.400 0.134 0.000 2.407 86 D HA 0.020 4.660 4.640 0.000 0.000 0.208 86 D C -0.128 176.327 176.300 0.259 0.000 1.083 86 D CA 0.196 54.329 54.000 0.222 0.000 0.844 86 D CB 0.385 41.363 40.800 0.298 0.000 0.967 86 D HN 0.008 nan 8.370 nan 0.000 0.506 87 T N 1.707 116.366 114.554 0.176 0.000 2.792 87 T HA 0.417 4.767 4.350 0.000 0.000 0.286 87 T C 0.282 175.069 174.700 0.146 0.000 0.970 87 T CA 0.176 62.375 62.100 0.164 0.000 1.187 87 T CB 0.444 69.388 68.868 0.126 0.000 0.915 87 T HN 0.183 nan 8.240 nan 0.000 0.529 88 A N 3.083 126.009 122.820 0.177 0.000 2.490 88 A HA 0.571 4.891 4.320 0.000 0.000 0.292 88 A C -1.049 176.570 177.584 0.059 0.000 1.047 88 A CA -0.835 51.233 52.037 0.052 0.000 0.632 88 A CB 0.769 19.714 19.000 -0.092 0.000 1.323 88 A HN 0.525 nan 8.150 nan 0.000 0.448 89 V N 1.552 121.428 119.914 -0.062 0.000 2.389 89 V HA 0.328 4.448 4.120 0.000 0.000 0.264 89 V C -1.103 174.818 176.094 -0.288 0.000 1.049 89 V CA 0.176 62.388 62.300 -0.146 0.000 0.932 89 V CB 0.003 31.676 31.823 -0.250 0.000 1.011 89 V HN 0.604 nan 8.190 nan 0.000 0.475 90 Y N 5.179 125.380 120.300 -0.165 0.000 2.383 90 Y HA 0.445 4.995 4.550 0.000 0.000 0.344 90 Y C -0.070 175.861 175.900 0.053 0.000 0.986 90 Y CA -0.455 57.651 58.100 0.011 0.000 1.175 90 Y CB 0.594 39.061 38.460 0.012 0.000 1.152 90 Y HN 0.531 nan 8.280 nan 0.000 0.511 91 Y N 2.184 122.725 120.300 0.401 0.000 2.326 91 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 91 Y C 0.369 176.295 175.900 0.044 0.000 1.023 91 Y CA -1.391 56.868 58.100 0.265 0.000 1.143 91 Y CB 0.875 39.505 38.460 0.283 0.000 1.183 91 Y HN 0.677 nan 8.280 nan 0.000 0.485 92 c N 3.573 122.069 118.600 -0.174 0.000 2.394 92 c HA 0.834 5.404 4.570 0.000 0.000 0.362 92 c C -0.286 173.452 174.090 -0.587 0.000 1.268 92 c CA -0.787 54.969 56.329 -0.955 0.000 1.828 92 c CB -1.060 40.643 42.510 -1.344 0.000 2.442 92 c HN 0.619 nan 8.230 nan 0.000 0.549 93 V N 5.728 125.202 119.914 -0.734 0.000 2.604 93 V HA 0.556 4.676 4.120 0.000 0.000 0.305 93 V C 0.198 175.883 176.094 -0.681 0.000 1.043 93 V CA -0.533 61.278 62.300 -0.815 0.000 0.888 93 V CB 1.680 32.677 31.823 -1.377 0.000 0.995 93 V HN 0.950 nan 8.190 nan 0.000 0.429 94 R N 2.585 122.760 120.500 -0.542 0.000 2.297 94 R HA 0.394 4.734 4.340 0.000 0.000 0.308 94 R C -0.120 175.986 176.300 -0.322 0.000 1.029 94 R CA -0.306 55.530 56.100 -0.440 0.000 0.929 94 R CB 1.011 30.938 30.300 -0.621 0.000 1.046 94 R HN 0.869 nan 8.270 nan 0.000 0.461 95 E N 1.766 121.866 120.200 -0.166 0.000 2.280 95 E HA 0.298 4.648 4.350 0.000 0.000 0.264 95 E C -0.200 176.465 176.600 0.109 0.000 1.064 95 E CA -0.677 55.749 56.400 0.044 0.000 0.900 95 E CB 1.055 30.812 29.700 0.095 0.000 1.123 95 E HN 0.776 nan 8.360 nan 0.000 0.418 96 G N 1.664 110.542 108.800 0.130 0.000 2.636 96 G HA2 0.070 4.030 3.960 0.000 0.000 0.246 96 G HA3 0.070 4.030 3.960 0.000 0.000 0.246 96 G C -1.631 173.340 174.900 0.120 0.000 1.216 96 G CA -0.845 44.335 45.100 0.134 0.000 0.854 96 G HN 0.510 nan 8.290 nan 0.000 0.572 97 P HA -0.081 nan 4.420 nan 0.000 0.221 97 P C 1.434 178.685 177.300 -0.080 0.000 1.150 97 P CA 0.714 63.731 63.100 -0.139 0.000 0.800 97 P CB 0.235 31.790 31.700 -0.241 0.000 0.787 98 R N -0.388 120.091 120.500 -0.036 0.000 2.293 98 R HA 0.012 4.352 4.340 0.000 0.000 0.219 98 R C 1.906 178.188 176.300 -0.029 0.000 1.091 98 R CA 0.821 56.901 56.100 -0.035 0.000 1.004 98 R CB -0.435 29.850 30.300 -0.024 0.000 0.865 98 R HN 0.220 nan 8.270 nan 0.000 0.469 99 A N 0.882 123.695 122.820 -0.012 0.000 3.519 99 A HA 0.226 4.546 4.320 0.000 0.000 0.188 99 A C 0.301 177.879 177.584 -0.010 0.000 1.894 99 A CA 0.111 52.148 52.037 -0.001 0.000 0.929 99 A CB -0.010 19.011 19.000 0.036 0.000 1.222 99 A HN 0.165 nan 8.150 nan 0.000 0.426 100 F N 0.555 120.526 119.950 0.035 0.000 2.443 100 F HA 0.202 4.729 4.527 0.000 0.000 0.369 100 F C 0.249 176.110 175.800 0.101 0.000 1.090 100 F CA -0.798 57.189 58.000 -0.021 0.000 1.129 100 F CB 1.281 40.242 39.000 -0.066 0.000 1.367 100 F HN 0.603 nan 8.300 nan 0.000 0.465 101 D N 1.755 122.254 120.400 0.165 0.000 2.213 101 D HA 0.019 4.659 4.640 0.000 0.000 0.205 101 D C 0.398 176.770 176.300 0.121 0.000 0.961 101 D CA 0.988 55.060 54.000 0.120 0.000 0.853 101 D CB 0.608 41.420 40.800 0.021 0.000 0.967 101 D HN 0.297 nan 8.370 nan 0.000 0.496 102 I N -0.062 120.506 120.570 -0.004 0.000 2.447 102 I HA 0.305 4.475 4.170 0.000 0.000 0.287 102 I C -1.249 174.849 176.117 -0.032 0.000 1.023 102 I CA -0.879 60.421 61.300 -0.001 0.000 1.083 102 I CB 1.714 39.596 38.000 -0.196 0.000 1.245 102 I HN -0.166 nan 8.210 nan 0.000 0.434 103 W N 4.244 125.493 121.300 -0.086 0.000 2.606 103 W HA 0.692 5.352 4.660 0.000 0.000 0.332 103 W C 0.579 177.096 176.519 -0.003 0.000 1.052 103 W CA -0.618 56.685 57.345 -0.070 0.000 1.223 103 W CB 1.589 30.976 29.460 -0.122 0.000 1.383 103 W HN 0.444 nan 8.180 nan 0.000 0.524 104 G N 0.924 109.866 108.800 0.236 0.000 2.507 104 G HA2 0.230 4.190 3.960 0.000 0.000 0.271 104 G HA3 0.230 4.190 3.960 0.000 0.000 0.271 104 G C 0.733 175.822 174.900 0.313 0.000 1.189 104 G CA -0.417 44.803 45.100 0.200 0.000 0.859 104 G HN 0.683 nan 8.290 nan 0.000 0.542 105 Q N 0.470 120.390 119.800 0.200 0.000 2.182 105 Q HA 0.009 4.349 4.340 0.000 0.000 0.213 105 Q C 1.143 177.282 176.000 0.231 0.000 1.000 105 Q CA 1.116 57.030 55.803 0.184 0.000 0.889 105 Q CB -0.564 28.238 28.738 0.107 0.000 0.932 105 Q HN 1.775 nan 8.270 nan 0.000 0.415 106 G N -0.259 108.650 108.800 0.182 0.000 2.911 106 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 106 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 106 G C -0.693 174.194 174.900 -0.021 0.000 1.136 106 G CA -0.188 44.882 45.100 -0.050 0.000 0.764 106 G HN 0.444 nan 8.290 nan 0.000 0.626 110 T N 4.039 118.589 114.554 -0.006 0.000 2.786 110 T HA 0.586 4.936 4.350 0.000 0.000 0.283 110 T C -0.501 174.223 174.700 0.039 0.000 0.992 110 T CA -0.477 61.631 62.100 0.014 0.000 0.954 110 T CB 1.599 70.423 68.868 -0.073 0.000 0.934 110 T HN 0.390 nan 8.240 nan 0.000 0.440 111 V N 4.135 124.096 119.914 0.079 0.000 2.257 111 V HA 0.641 4.761 4.120 0.000 0.000 0.269 111 V C 0.128 176.284 176.094 0.103 0.000 1.040 111 V CA -0.413 61.934 62.300 0.078 0.000 0.813 111 V CB 0.321 32.188 31.823 0.073 0.000 1.065 111 V HN 1.042 nan 8.190 nan 0.000 0.457 112 S N 2.639 118.414 115.700 0.126 0.000 2.671 112 S HA 0.470 4.940 4.470 0.000 0.000 0.277 112 S C 0.642 175.297 174.600 0.092 0.000 1.165 112 S CA -0.017 58.257 58.200 0.122 0.000 0.822 112 S CB 2.063 65.379 63.200 0.194 0.000 1.150 112 S HN 0.272 nan 8.310 nan 0.000 0.479 113 S N 0.665 116.389 115.700 0.041 0.000 2.470 113 S HA 0.365 4.835 4.470 0.000 0.000 0.225 113 S C 1.283 175.886 174.600 0.005 0.000 1.006 113 S CA 0.373 58.582 58.200 0.015 0.000 0.934 113 S CB -0.742 62.451 63.200 -0.012 0.000 0.778 113 S HN 1.086 nan 8.310 nan 0.000 0.517 114 A N 1.582 124.380 122.820 -0.037 0.000 2.482 114 A HA 0.379 4.699 4.320 0.000 0.000 0.249 114 A C 0.489 178.088 177.584 0.024 0.000 1.114 114 A CA 0.067 52.011 52.037 -0.154 0.000 0.797 114 A CB 0.026 18.635 19.000 -0.652 0.000 1.067 114 A HN 0.247 nan 8.150 nan 0.000 0.514 115 S N -1.073 114.625 115.700 -0.004 0.000 2.449 115 S HA 0.458 4.928 4.470 0.000 0.000 0.310 115 S C 0.103 174.832 174.600 0.214 0.000 1.096 115 S CA 0.007 58.264 58.200 0.094 0.000 1.095 115 S CB 0.699 63.919 63.200 0.033 0.000 1.007 115 S HN 1.081 nan 8.310 nan 0.000 0.474 116 T N 4.169 118.859 114.554 0.227 0.000 2.866 116 T HA 0.167 4.517 4.350 0.000 0.000 0.293 116 T C -0.390 174.425 174.700 0.191 0.000 1.005 116 T CA 0.526 62.761 62.100 0.224 0.000 1.162 116 T CB -0.237 68.688 68.868 0.096 0.000 0.968 116 T HN 0.677 nan 8.240 nan 0.000 0.530 117 K N 3.389 123.948 120.400 0.264 0.000 2.525 117 K HA 0.585 4.905 4.320 0.000 0.000 0.254 117 K C 0.172 176.971 176.600 0.332 0.000 0.934 117 K CA -0.858 55.568 56.287 0.231 0.000 0.802 117 K CB 1.533 34.145 32.500 0.187 0.000 1.295 117 K HN 0.754 nan 8.250 nan 0.000 0.433 118 G N 2.787 111.739 108.800 0.253 0.000 2.572 118 G HA2 0.421 4.381 3.960 0.000 0.000 0.261 118 G HA3 0.421 4.381 3.960 0.000 0.000 0.261 118 G C -2.565 172.441 174.900 0.176 0.000 1.197 118 G CA -1.031 44.241 45.100 0.287 0.000 0.870 118 G HN 0.414 nan 8.290 nan 0.000 0.548 119 P HA 0.358 nan 4.420 nan 0.000 0.290 119 P C -0.741 176.478 177.300 -0.136 0.000 1.275 119 P CA -0.672 62.385 63.100 -0.072 0.000 0.841 119 P CB 1.798 33.312 31.700 -0.310 0.000 1.042 120 S N 0.844 116.413 115.700 -0.219 0.000 2.430 120 S HA 0.337 4.807 4.470 0.000 0.000 0.289 120 S C 0.040 174.164 174.600 -0.793 0.000 1.143 120 S CA -0.544 57.396 58.200 -0.434 0.000 1.067 120 S CB 0.175 63.141 63.200 -0.390 0.000 0.964 120 S HN 0.172 nan 8.310 nan 0.000 0.485 121 V N 5.464 124.990 119.914 -0.647 0.000 2.311 121 V HA 0.446 4.566 4.120 0.000 0.000 0.275 121 V C -0.681 175.194 176.094 -0.365 0.000 1.022 121 V CA -0.461 61.540 62.300 -0.498 0.000 0.830 121 V CB -0.292 31.379 31.823 -0.253 0.000 1.012 121 V HN 0.778 nan 8.190 nan 0.000 0.452 122 F N 5.884 125.830 119.950 -0.007 0.000 2.492 122 F HA 0.584 5.111 4.527 0.000 0.000 0.327 122 F C -2.128 173.687 175.800 0.025 0.000 1.079 122 F CA -2.922 55.084 58.000 0.011 0.000 0.967 122 F CB 2.275 41.284 39.000 0.016 0.000 1.169 122 F HN 0.266 nan 8.300 nan 0.000 0.472 123 P HA 0.152 nan 4.420 nan 0.000 0.281 123 P C -0.694 176.699 177.300 0.155 0.000 1.286 123 P CA -0.039 63.162 63.100 0.169 0.000 0.772 123 P CB 0.817 32.603 31.700 0.143 0.000 0.862 124 L N 3.046 124.361 121.223 0.154 0.000 2.384 124 L HA 0.346 4.686 4.340 0.000 0.000 0.258 124 L C 1.110 178.044 176.870 0.106 0.000 1.266 124 L CA -0.463 54.450 54.840 0.122 0.000 1.162 124 L CB -0.317 41.814 42.059 0.121 0.000 1.375 124 L HN 0.332 nan 8.230 nan 0.000 0.420 125 A N 4.268 127.144 122.820 0.092 0.000 2.286 125 A HA 0.787 5.107 4.320 0.000 0.000 0.286 125 A C -2.183 175.432 177.584 0.052 0.000 1.097 125 A CA -1.170 50.916 52.037 0.082 0.000 0.821 125 A CB 0.260 19.313 19.000 0.087 0.000 1.076 125 A HN 0.344 nan 8.150 nan 0.000 0.490 126 P HA 0.454 nan 4.420 nan 0.000 0.284 126 P C -0.288 177.027 177.300 0.025 0.000 1.258 126 P CA -0.084 63.028 63.100 0.021 0.000 0.824 126 P CB 1.713 33.416 31.700 0.006 0.000 1.038 127 S N -0.049 115.660 115.700 0.016 0.000 3.939 127 S HA 0.302 4.772 4.470 0.000 0.000 0.302 127 S C 0.905 175.510 174.600 0.009 0.000 1.108 127 S CA -0.319 57.890 58.200 0.015 0.000 1.225 127 S CB -0.105 63.104 63.200 0.015 0.000 1.467 127 S HN 0.234 nan 8.310 nan 0.000 0.735 128 S N 0.721 116.426 115.700 0.007 0.000 2.548 128 S HA 0.251 4.721 4.470 0.000 0.000 0.215 128 S C 0.853 175.454 174.600 0.002 0.000 0.976 128 S CA -0.025 58.177 58.200 0.004 0.000 0.908 128 S CB -0.266 62.937 63.200 0.004 0.000 0.781 128 S HN 0.579 nan 8.310 nan 0.000 0.519 129 K N 0.780 121.181 120.400 0.003 0.000 2.374 129 K HA 0.293 4.613 4.320 0.000 0.000 0.196 129 K C 0.621 177.220 176.600 -0.000 0.000 1.023 129 K CA -0.026 56.262 56.287 0.002 0.000 1.103 129 K CB 0.554 33.056 32.500 0.004 0.000 0.848 129 K HN 0.067 nan 8.250 nan 0.000 0.528 134 S N 1.609 117.297 115.700 -0.020 0.000 2.383 134 S HA 0.697 5.167 4.470 0.000 0.000 0.196 134 S C 0.595 175.184 174.600 -0.017 0.000 1.364 134 S CA 0.089 58.279 58.200 -0.017 0.000 1.212 134 S CB 0.793 63.982 63.200 -0.018 0.000 1.171 134 S HN 1.571 nan 8.310 nan 0.000 0.456 135 G N 2.133 110.925 108.800 -0.013 0.000 2.481 135 G HA2 -0.081 3.879 3.960 0.000 0.000 0.230 135 G HA3 -0.081 3.879 3.960 0.000 0.000 0.230 135 G C 0.473 175.366 174.900 -0.011 0.000 1.210 135 G CA -0.237 44.856 45.100 -0.011 0.000 0.936 135 G HN 1.074 nan 8.290 nan 0.000 0.583 136 G N 0.592 109.385 108.800 -0.011 0.000 3.440 136 G HA2 0.555 4.515 3.960 0.000 0.000 0.263 136 G HA3 0.555 4.515 3.960 0.000 0.000 0.263 136 G C 0.501 175.392 174.900 -0.014 0.000 1.236 136 G CA 1.570 46.664 45.100 -0.009 0.000 0.927 136 G HN 1.787 nan 8.290 nan 0.000 0.530 137 T N -2.205 112.335 114.554 -0.023 0.000 2.949 137 T HA 0.729 5.079 4.350 0.000 0.000 0.300 137 T C -0.185 174.488 174.700 -0.045 0.000 0.988 137 T CA -0.426 61.651 62.100 -0.038 0.000 0.993 137 T CB 2.047 70.884 68.868 -0.050 0.000 0.984 137 T HN 0.307 nan 8.240 nan 0.000 0.442 138 A N 2.555 125.344 122.820 -0.051 0.000 2.248 138 A HA 1.036 5.356 4.320 0.000 0.000 0.316 138 A C 0.096 177.616 177.584 -0.106 0.000 1.101 138 A CA -0.793 51.209 52.037 -0.059 0.000 0.875 138 A CB 0.720 19.698 19.000 -0.038 0.000 1.207 138 A HN 1.733 nan 8.150 nan 0.000 0.504 139 A N -0.000 122.756 122.820 -0.107 0.000 2.427 139 A HA 0.646 4.966 4.320 0.000 0.000 0.298 139 A C -0.694 176.811 177.584 -0.131 0.000 1.036 139 A CA -0.350 51.595 52.037 -0.153 0.000 0.701 139 A CB 0.683 19.607 19.000 -0.127 0.000 1.250 139 A HN 1.837 nan 8.150 nan 0.000 0.412 140 L N 0.148 121.250 121.223 -0.201 0.000 2.303 140 L HA 1.110 5.450 4.340 0.000 0.000 0.256 140 L C -0.050 176.751 176.870 -0.115 0.000 1.034 140 L CA -0.699 54.070 54.840 -0.118 0.000 0.832 140 L CB 2.105 44.106 42.059 -0.098 0.000 1.403 140 L HN 1.192 nan 8.230 nan 0.000 0.419 141 G N -0.639 108.222 108.800 0.102 0.000 2.550 141 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 141 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 141 G C -1.738 173.409 174.900 0.412 0.000 1.402 141 G CA -0.559 44.748 45.100 0.346 0.000 0.784 141 G HN 0.852 nan 8.290 nan 0.000 0.482 142 c N -0.926 117.922 118.600 0.414 0.000 2.345 142 c HA 0.873 5.443 4.570 0.000 0.000 0.370 142 c C -0.304 173.855 174.090 0.115 0.000 1.209 142 c CA -0.462 55.965 56.329 0.163 0.000 2.133 142 c CB 1.162 43.642 42.510 -0.050 0.000 2.293 142 c HN 0.750 nan 8.230 nan 0.000 0.544 143 L N 1.483 122.735 121.223 0.048 0.000 2.409 143 L HA 0.709 5.049 4.340 0.000 0.000 0.272 143 L C -0.950 175.846 176.870 -0.123 0.000 0.980 143 L CA 0.029 54.880 54.840 0.019 0.000 0.826 143 L CB 1.615 43.732 42.059 0.096 0.000 1.268 143 L HN 0.524 nan 8.230 nan 0.000 0.407 144 V N 4.435 124.261 119.914 -0.146 0.000 2.357 144 V HA 0.589 4.709 4.120 0.000 0.000 0.284 144 V C -0.272 175.710 176.094 -0.187 0.000 1.018 144 V CA -0.661 61.475 62.300 -0.274 0.000 0.841 144 V CB 1.343 32.932 31.823 -0.389 0.000 0.991 144 V HN 0.716 nan 8.190 nan 0.000 0.437 145 K N 2.856 123.137 120.400 -0.199 0.000 2.316 145 K HA 0.519 4.839 4.320 0.000 0.000 0.251 145 K C -0.636 176.002 176.600 0.063 0.000 0.934 145 K CA -0.350 55.919 56.287 -0.029 0.000 0.802 145 K CB 1.189 33.666 32.500 -0.038 0.000 1.171 145 K HN 0.640 nan 8.250 nan 0.000 0.426 146 D N 2.994 123.494 120.400 0.167 0.000 3.082 146 D HA -0.244 4.396 4.640 0.000 0.000 0.234 146 D C -1.135 175.301 176.300 0.227 0.000 1.159 146 D CA 1.322 55.414 54.000 0.153 0.000 0.875 146 D CB -0.982 39.874 40.800 0.093 0.000 0.946 146 D HN 0.478 nan 8.370 nan 0.000 0.411 147 Y N -0.749 119.582 120.300 0.051 0.000 2.609 147 Y HA 0.822 5.372 4.550 0.000 0.000 0.342 147 Y C -1.437 174.631 175.900 0.280 0.000 1.058 147 Y CA -2.098 56.040 58.100 0.063 0.000 1.055 147 Y CB 1.525 39.860 38.460 -0.208 0.000 1.292 147 Y HN 0.010 nan 8.280 nan 0.000 0.476 148 F N 2.150 122.088 119.950 -0.019 0.000 2.686 148 F HA 0.603 5.130 4.527 0.000 0.000 0.315 148 F C -3.206 172.715 175.800 0.202 0.000 1.088 148 F CA -1.570 56.426 58.000 -0.006 0.000 1.034 148 F CB 1.792 40.742 39.000 -0.083 0.000 1.280 148 F HN 0.449 nan 8.300 nan 0.000 0.463 149 P HA 0.281 nan 4.420 nan 0.000 0.297 149 P C -0.843 176.340 177.300 -0.195 0.000 1.307 149 P CA -0.278 62.331 63.100 -0.818 0.000 0.773 149 P CB 0.774 32.022 31.700 -0.755 0.000 1.265 150 E N 0.131 120.178 120.200 -0.254 0.000 2.422 150 E HA 0.146 4.496 4.350 0.000 0.000 0.260 150 E C -1.946 174.626 176.600 -0.046 0.000 1.108 150 E CA -0.473 55.781 56.400 -0.243 0.000 0.943 150 E CB -0.650 28.804 29.700 -0.409 0.000 0.961 150 E HN 0.390 nan 8.360 nan 0.000 0.443 151 P HA 0.345 nan 4.420 nan 0.000 0.294 151 P C -1.293 176.136 177.300 0.214 0.000 1.323 151 P CA -0.759 62.386 63.100 0.075 0.000 1.015 151 P CB 1.628 33.336 31.700 0.014 0.000 1.392 152 V N 0.317 120.330 119.914 0.166 0.000 2.604 152 V HA 0.684 4.804 4.120 0.000 0.000 0.305 152 V C -0.748 175.340 176.094 -0.009 0.000 1.043 152 V CA -0.431 61.905 62.300 0.061 0.000 0.888 152 V CB 1.718 33.416 31.823 -0.208 0.000 0.995 152 V HN 0.810 nan 8.190 nan 0.000 0.429 153 T N 4.464 119.007 114.554 -0.018 0.000 2.756 153 T HA 0.750 5.100 4.350 0.000 0.000 0.290 153 T C -0.507 174.149 174.700 -0.074 0.000 0.985 153 T CA -0.456 61.626 62.100 -0.031 0.000 0.955 153 T CB 1.086 69.947 68.868 -0.012 0.000 0.930 153 T HN 0.574 nan 8.240 nan 0.000 0.451 163 S N 0.395 116.134 115.700 0.066 0.000 3.667 163 S HA -0.100 4.370 4.470 0.000 0.000 0.405 163 S C 1.253 175.890 174.600 0.060 0.000 0.913 163 S CA 1.279 59.505 58.200 0.044 0.000 1.288 163 S CB -1.508 61.709 63.200 0.029 0.000 0.905 163 S HN 1.031 nan 8.310 nan 0.000 0.550 164 G N -0.167 108.682 108.800 0.082 0.000 2.175 164 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 164 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 164 G C 0.981 175.930 174.900 0.081 0.000 0.979 164 G CA 1.108 46.256 45.100 0.080 0.000 0.663 164 G HN 1.714 nan 8.290 nan 0.000 0.533 165 A N -0.625 122.252 122.820 0.095 0.000 1.854 165 A HA 0.463 4.783 4.320 0.000 0.000 0.214 165 A C 1.491 179.132 177.584 0.094 0.000 1.192 165 A CA 1.634 53.722 52.037 0.086 0.000 0.611 165 A CB -0.092 18.961 19.000 0.088 0.000 0.832 165 A HN 1.350 nan 8.150 nan 0.000 0.442 166 L N 2.037 123.341 121.223 0.135 0.000 2.356 166 L HA 0.273 4.613 4.340 0.000 0.000 0.282 166 L C 1.243 178.164 176.870 0.085 0.000 1.132 166 L CA 0.978 55.881 54.840 0.105 0.000 0.923 166 L CB 0.051 42.184 42.059 0.123 0.000 1.278 166 L HN 0.435 nan 8.230 nan 0.000 0.436 167 T N -0.651 113.935 114.554 0.053 0.000 2.983 167 T HA 0.096 4.446 4.350 0.000 0.000 0.250 167 T C 0.985 175.693 174.700 0.014 0.000 1.037 167 T CA 0.595 62.722 62.100 0.046 0.000 1.142 167 T CB -0.182 68.709 68.868 0.039 0.000 0.876 167 T HN 0.494 nan 8.240 nan 0.000 0.455 168 S N 0.583 116.279 115.700 -0.007 0.000 2.565 168 S HA 0.535 5.005 4.470 0.000 0.000 0.276 168 S C 0.736 175.296 174.600 -0.067 0.000 1.326 168 S CA 0.407 58.593 58.200 -0.023 0.000 1.045 168 S CB -0.418 62.770 63.200 -0.020 0.000 0.918 168 S HN 1.353 nan 8.310 nan 0.000 0.505 172 H N 1.990 120.968 119.070 -0.153 0.000 2.658 172 H HA 0.590 5.146 4.556 0.000 0.000 0.337 172 H C -0.880 174.269 175.328 -0.297 0.000 1.009 172 H CA -0.505 55.381 56.048 -0.270 0.000 1.231 172 H CB 2.245 31.775 29.762 -0.387 0.000 1.508 172 H HN 0.608 nan 8.280 nan 0.000 0.517 173 T N 5.009 119.450 114.554 -0.188 0.000 2.791 173 T HA 0.240 4.590 4.350 0.000 0.000 0.288 173 T C -0.089 174.514 174.700 -0.160 0.000 0.999 173 T CA -0.621 61.432 62.100 -0.078 0.000 0.952 173 T CB 0.252 69.144 68.868 0.040 0.000 0.938 173 T HN 0.226 nan 8.240 nan 0.000 0.444 174 F N 3.071 123.058 119.950 0.062 0.000 2.403 174 F HA 0.420 4.947 4.527 0.000 0.000 0.320 174 F C -1.688 174.133 175.800 0.035 0.000 1.176 174 F CA -2.390 55.636 58.000 0.043 0.000 1.206 174 F CB -0.113 38.922 39.000 0.057 0.000 1.235 174 F HN 0.303 nan 8.300 nan 0.000 0.565 175 P HA 0.171 nan 4.420 nan 0.000 0.271 175 P C -0.929 176.455 177.300 0.141 0.000 1.216 175 P CA -0.347 62.830 63.100 0.129 0.000 0.771 175 P CB 0.478 32.239 31.700 0.102 0.000 0.864 176 A N 2.998 125.878 122.820 0.099 0.000 2.531 176 A HA 0.360 4.680 4.320 0.000 0.000 0.236 176 A C 0.331 178.017 177.584 0.170 0.000 1.062 176 A CA -0.086 52.035 52.037 0.139 0.000 0.760 176 A CB -0.347 18.677 19.000 0.041 0.000 0.995 176 A HN 0.483 nan 8.150 nan 0.000 0.501 177 V N 1.230 121.285 119.914 0.234 0.000 2.581 177 V HA 0.687 4.807 4.120 0.000 0.000 0.303 177 V C -0.170 176.099 176.094 0.292 0.000 1.041 177 V CA -1.075 61.356 62.300 0.218 0.000 0.907 177 V CB 1.265 33.169 31.823 0.134 0.000 0.994 177 V HN 0.818 nan 8.190 nan 0.000 0.442 178 L N 4.290 125.655 121.223 0.236 0.000 2.319 178 L HA 0.424 4.764 4.340 0.000 0.000 0.280 178 L C 0.469 177.350 176.870 0.019 0.000 1.099 178 L CA 0.726 55.612 54.840 0.077 0.000 0.828 178 L CB 0.786 42.869 42.059 0.040 0.000 1.150 178 L HN 0.875 nan 8.230 nan 0.000 0.442 179 Q N 2.083 121.863 119.800 -0.033 0.000 2.180 179 Q HA 0.457 4.797 4.340 0.000 0.000 0.241 179 Q C 0.163 176.130 176.000 -0.055 0.000 0.970 179 Q CA -0.692 55.098 55.803 -0.022 0.000 0.919 179 Q CB 1.299 30.032 28.738 -0.008 0.000 1.222 179 Q HN 0.812 nan 8.270 nan 0.000 0.482 183 G N 1.597 110.264 108.800 -0.223 0.000 2.175 183 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 183 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 183 G C -0.068 174.509 174.900 -0.538 0.000 0.979 183 G CA 0.827 45.706 45.100 -0.368 0.000 0.663 183 G HN 0.753 nan 8.290 nan 0.000 0.533 184 L N -0.354 120.658 121.223 -0.350 0.000 2.329 184 L HA 0.582 4.922 4.340 0.000 0.000 0.279 184 L C 0.706 177.455 176.870 -0.201 0.000 1.014 184 L CA -1.438 53.240 54.840 -0.270 0.000 0.814 184 L CB 1.048 43.048 42.059 -0.099 0.000 1.257 184 L HN 0.107 nan 8.230 nan 0.000 0.424 185 Y N 0.744 121.008 120.300 -0.061 0.000 2.296 185 Y HA 0.262 4.812 4.550 0.000 0.000 0.343 185 Y C 0.822 176.820 175.900 0.165 0.000 1.292 185 Y CA 0.278 58.341 58.100 -0.063 0.000 1.490 185 Y CB 1.123 39.378 38.460 -0.343 0.000 1.359 185 Y HN 0.488 nan 8.280 nan 0.000 0.599 186 S N 1.404 117.367 115.700 0.439 0.000 2.543 186 S HA 0.568 5.038 4.470 0.000 0.000 0.271 186 S C -1.854 172.902 174.600 0.261 0.000 1.148 186 S CA -0.640 57.764 58.200 0.341 0.000 0.914 186 S CB 0.887 64.198 63.200 0.186 0.000 1.096 186 S HN 0.529 nan 8.310 nan 0.000 0.471 187 L N 3.488 124.804 121.223 0.155 0.000 2.279 187 L HA 0.962 5.302 4.340 0.000 0.000 0.262 187 L C -1.068 175.850 176.870 0.080 0.000 1.019 187 L CA -0.027 54.877 54.840 0.107 0.000 0.823 187 L CB 2.278 44.343 42.059 0.011 0.000 1.358 187 L HN 0.765 nan 8.230 nan 0.000 0.432 188 S N 0.416 116.209 115.700 0.155 0.000 2.543 188 S HA 0.665 5.135 4.470 0.000 0.000 0.271 188 S C -1.024 173.799 174.600 0.373 0.000 1.148 188 S CA -0.661 57.656 58.200 0.195 0.000 0.914 188 S CB 1.363 64.621 63.200 0.096 0.000 1.096 188 S HN 0.680 nan 8.310 nan 0.000 0.471 189 S N 1.963 117.860 115.700 0.328 0.000 2.652 189 S HA 0.584 5.054 4.470 0.000 0.000 0.252 189 S C -0.172 174.693 174.600 0.441 0.000 1.219 189 S CA -0.510 57.919 58.200 0.381 0.000 1.151 189 S CB -0.170 63.229 63.200 0.332 0.000 1.080 189 S HN 1.251 nan 8.310 nan 0.000 0.481 190 V N 2.620 122.729 119.914 0.325 0.000 3.336 190 V HA 0.999 5.119 4.120 0.000 0.000 0.314 190 V C 0.093 176.125 176.094 -0.105 0.000 1.088 190 V CA -0.599 61.783 62.300 0.135 0.000 1.033 190 V CB 1.439 33.350 31.823 0.147 0.000 1.181 190 V HN 0.792 nan 8.190 nan 0.000 0.449 191 V N 0.588 120.327 119.914 -0.291 0.000 3.036 191 V HA 0.627 4.747 4.120 0.000 0.000 0.288 191 V C -0.433 175.431 176.094 -0.385 0.000 1.407 191 V CA 0.424 62.462 62.300 -0.437 0.000 0.983 191 V CB 2.335 33.678 31.823 -0.800 0.000 1.128 191 V HN 1.521 nan 8.190 nan 0.000 0.439 192 T N 3.811 118.168 114.554 -0.328 0.000 2.749 192 T HA 0.804 5.154 4.350 0.000 0.000 0.287 192 T C -0.290 174.264 174.700 -0.242 0.000 0.970 192 T CA -0.045 61.901 62.100 -0.257 0.000 0.980 192 T CB 1.095 69.835 68.868 -0.214 0.000 0.924 192 T HN 1.736 nan 8.240 nan 0.000 0.456 193 V N -0.288 119.490 119.914 -0.227 0.000 3.141 193 V HA 0.835 4.955 4.120 0.000 0.000 0.312 193 V C -3.178 172.865 176.094 -0.085 0.000 1.157 193 V CA -3.466 58.728 62.300 -0.176 0.000 1.041 193 V CB 1.520 33.172 31.823 -0.285 0.000 1.071 193 V HN 0.570 nan 8.190 nan 0.000 0.441 194 P HA 0.208 nan 4.420 nan 0.000 0.271 194 P C 0.822 178.136 177.300 0.024 0.000 1.226 194 P CA 0.381 63.482 63.100 0.003 0.000 0.765 194 P CB 1.007 32.721 31.700 0.023 0.000 0.835 195 S N 1.345 117.050 115.700 0.009 0.000 2.515 195 S HA -0.121 4.349 4.470 0.000 0.000 0.231 195 S C 1.691 176.311 174.600 0.033 0.000 0.987 195 S CA 1.104 59.315 58.200 0.019 0.000 0.936 195 S CB -0.998 62.204 63.200 0.003 0.000 0.766 195 S HN 0.470 nan 8.310 nan 0.000 0.528 196 S N 2.773 118.490 115.700 0.029 0.000 2.355 196 S HA -0.096 4.374 4.470 0.000 0.000 0.222 196 S C 1.864 176.484 174.600 0.034 0.000 1.031 196 S CA 1.004 59.219 58.200 0.025 0.000 0.993 196 S CB -1.176 62.034 63.200 0.017 0.000 0.859 196 S HN 0.741 nan 8.310 nan 0.000 0.453 197 S N 1.483 117.214 115.700 0.052 0.000 2.701 197 S HA 0.311 4.781 4.470 0.000 0.000 0.220 197 S C 1.367 176.005 174.600 0.063 0.000 0.954 197 S CA -0.147 58.080 58.200 0.044 0.000 0.936 197 S CB -0.765 62.467 63.200 0.054 0.000 0.777 197 S HN 0.457 nan 8.310 nan 0.000 0.518 198 L N 0.750 122.036 121.223 0.105 0.000 2.353 198 L HA 0.012 4.352 4.340 0.000 0.000 0.220 198 L C 2.483 179.389 176.870 0.060 0.000 1.133 198 L CA 1.135 56.065 54.840 0.150 0.000 0.798 198 L CB -0.586 41.543 42.059 0.117 0.000 0.922 198 L HN 0.591 nan 8.230 nan 0.000 0.445 199 G N -1.734 107.076 108.800 0.016 0.000 2.556 199 G HA2 -0.080 3.880 3.960 0.000 0.000 0.209 199 G HA3 -0.080 3.880 3.960 0.000 0.000 0.209 199 G C 0.909 175.781 174.900 -0.047 0.000 1.159 199 G CA 0.467 45.562 45.100 -0.008 0.000 0.828 199 G HN 0.235 nan 8.290 nan 0.000 0.553 206 Y N 4.577 124.935 120.300 0.097 0.000 2.331 206 Y HA 0.782 5.332 4.550 0.000 0.000 0.338 206 Y C 0.518 176.557 175.900 0.231 0.000 0.992 206 Y CA -1.365 56.836 58.100 0.169 0.000 1.121 206 Y CB 1.282 39.829 38.460 0.144 0.000 1.184 206 Y HN 0.554 nan 8.280 nan 0.000 0.469 207 I N 3.787 124.629 120.570 0.453 0.000 2.607 207 I HA 0.374 4.544 4.170 0.000 0.000 0.290 207 I C -0.722 175.473 176.117 0.129 0.000 1.129 207 I CA -0.827 60.620 61.300 0.244 0.000 1.042 207 I CB 1.602 39.672 38.000 0.117 0.000 1.242 207 I HN 0.734 nan 8.210 nan 0.000 0.421 208 c N 2.873 121.281 118.600 -0.321 0.000 2.349 208 c HA 0.675 5.245 4.570 0.000 0.000 0.361 208 c C -0.250 173.575 174.090 -0.441 0.000 1.189 208 c CA -0.674 55.130 56.329 -0.875 0.000 2.155 208 c CB 0.812 42.300 42.510 -1.703 0.000 2.336 208 c HN 0.851 nan 8.230 nan 0.000 0.540 209 N N 0.454 118.903 118.700 -0.419 0.000 2.790 209 N HA 0.407 5.147 4.740 0.000 0.000 0.256 209 N C -1.028 174.352 175.510 -0.218 0.000 1.409 209 N CA -0.435 52.475 53.050 -0.233 0.000 0.799 209 N CB 1.283 39.684 38.487 -0.142 0.000 1.170 209 N HN 0.603 nan 8.380 nan 0.000 0.507 210 V N 1.375 121.154 119.914 -0.225 0.000 2.540 210 V HA 0.052 4.172 4.120 0.000 0.000 0.297 210 V C 0.257 176.278 176.094 -0.121 0.000 1.024 210 V CA 0.072 62.253 62.300 -0.198 0.000 1.105 210 V CB 0.184 31.874 31.823 -0.221 0.000 0.938 210 V HN 0.611 nan 8.190 nan 0.000 0.482 211 N N 2.817 121.463 118.700 -0.089 0.000 2.448 211 N HA 0.283 5.023 4.740 0.000 0.000 0.279 211 N C -0.868 174.677 175.510 0.058 0.000 1.025 211 N CA -0.459 52.579 53.050 -0.021 0.000 0.898 211 N CB 0.953 39.425 38.487 -0.025 0.000 1.303 211 N HN 0.799 nan 8.380 nan 0.000 0.495 212 H N 3.725 122.769 119.070 -0.044 0.000 2.645 212 H HA 0.232 4.788 4.556 0.000 0.000 0.257 212 H C 0.407 175.742 175.328 0.012 0.000 1.269 212 H CA -0.372 55.676 56.048 0.000 0.000 1.409 212 H CB 0.751 30.526 29.762 0.022 0.000 1.434 212 H HN 0.520 nan 8.280 nan 0.000 0.505 213 K N 2.539 122.923 120.400 -0.027 0.000 2.063 213 K HA -0.108 4.212 4.320 0.000 0.000 0.208 213 K C -0.987 175.490 176.600 -0.206 0.000 1.048 213 K CA 1.304 57.535 56.287 -0.092 0.000 0.928 213 K CB -0.664 31.810 32.500 -0.044 0.000 0.713 213 K HN 0.482 nan 8.250 nan 0.000 0.442 214 P HA -0.134 nan 4.420 nan 0.000 0.218 214 P C 0.866 177.962 177.300 -0.339 0.000 1.148 214 P CA 1.455 64.344 63.100 -0.351 0.000 0.822 214 P CB 0.089 31.563 31.700 -0.377 0.000 0.784 215 S N -3.004 112.414 115.700 -0.468 0.000 2.602 215 S HA 0.177 4.647 4.470 0.000 0.000 0.240 215 S C 0.250 174.794 174.600 -0.092 0.000 0.992 215 S CA -0.565 57.527 58.200 -0.181 0.000 0.971 215 S CB -1.231 61.945 63.200 -0.040 0.000 0.855 215 S HN -0.010 nan 8.310 nan 0.000 0.481 216 N N 1.209 119.843 118.700 -0.110 0.000 2.699 216 N HA -0.139 4.601 4.740 0.000 0.000 0.256 216 N C -1.085 174.414 175.510 -0.017 0.000 0.993 216 N CA 1.275 54.294 53.050 -0.052 0.000 0.759 216 N CB -1.722 36.742 38.487 -0.037 0.000 0.906 216 N HN 0.450 nan 8.380 nan 0.000 0.541 217 T N 0.647 115.205 114.554 0.005 0.000 2.809 217 T HA 0.309 4.659 4.350 0.000 0.000 0.296 217 T C 0.183 174.898 174.700 0.025 0.000 1.015 217 T CA -0.689 61.432 62.100 0.035 0.000 0.954 217 T CB 1.182 70.103 68.868 0.088 0.000 0.950 217 T HN 0.058 nan 8.240 nan 0.000 0.450 218 K N 2.235 122.636 120.400 0.001 0.000 2.138 218 K HA 0.741 5.061 4.320 0.000 0.000 0.263 218 K C -0.985 175.598 176.600 -0.028 0.000 0.965 218 K CA -0.861 55.416 56.287 -0.017 0.000 0.868 218 K CB 1.923 34.412 32.500 -0.018 0.000 1.083 218 K HN 0.277 nan 8.250 nan 0.000 0.443 219 V N 2.466 122.348 119.914 -0.053 0.000 2.532 219 V HA 0.102 4.222 4.120 0.000 0.000 0.294 219 V C -1.225 174.820 176.094 -0.082 0.000 1.036 219 V CA -0.968 61.295 62.300 -0.062 0.000 0.876 219 V CB 1.620 33.395 31.823 -0.081 0.000 1.012 219 V HN 0.699 nan 8.190 nan 0.000 0.432 220 D N 3.369 123.733 120.400 -0.060 0.000 2.639 220 D HA 0.239 4.879 4.640 0.000 0.000 0.233 220 D C 0.207 176.477 176.300 -0.051 0.000 1.161 220 D CA -0.295 53.666 54.000 -0.065 0.000 1.003 220 D CB 0.909 41.687 40.800 -0.038 0.000 1.034 220 D HN 0.387 nan 8.370 nan 0.000 0.514 221 K N 1.357 121.712 120.400 -0.074 0.000 2.322 221 K HA 0.155 4.475 4.320 0.000 0.000 0.283 221 K C 0.107 176.702 176.600 -0.009 0.000 1.042 221 K CA -0.360 55.905 56.287 -0.037 0.000 0.958 221 K CB 0.867 33.338 32.500 -0.048 0.000 0.984 221 K HN 0.010 nan 8.250 nan 0.000 0.473 226 E N 4.872 125.153 120.200 0.134 0.000 2.299 226 E HA 0.677 5.027 4.350 0.000 0.000 0.260 226 E C -2.484 174.173 176.600 0.095 0.000 0.944 226 E CA -1.908 54.561 56.400 0.114 0.000 0.815 226 E CB 2.504 32.251 29.700 0.078 0.000 1.252 226 E HN 0.514 nan 8.360 nan 0.000 0.418 227 P HA 0.097 nan 4.420 nan 0.000 0.277 227 P C -0.786 176.542 177.300 0.047 0.000 1.276 227 P CA -0.279 62.859 63.100 0.063 0.000 0.788 227 P CB 0.559 32.293 31.700 0.057 0.000 1.114 228 K N 0.000 120.422 120.400 0.037 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.304 56.287 0.028 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