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 1n3b_1_C DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAIA DATA SEQUENCE DHFGANXIAA DGTLQRRALR ERIFANPEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQEKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.392 176.300 0.154 0.000 0.893 2 R CA 0.000 56.223 56.100 0.205 0.000 0.921 2 R CB 0.000 30.335 30.300 0.058 0.000 0.687 3 Y N 3.336 123.569 120.300 -0.111 0.000 2.402 3 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 3 Y C 0.210 175.952 175.900 -0.264 0.000 1.076 3 Y CA -0.003 57.763 58.100 -0.558 0.000 1.299 3 Y CB 0.556 38.633 38.460 -0.640 0.000 1.197 3 Y HN 0.458 nan 8.280 nan 0.000 0.517 4 I N 7.378 127.537 120.570 -0.685 0.000 2.330 4 I HA 0.252 4.422 4.170 0.000 0.000 0.289 4 I C -0.988 174.829 176.117 -0.499 0.000 1.001 4 I CA -0.834 60.214 61.300 -0.419 0.000 1.193 4 I CB 1.093 38.908 38.000 -0.308 0.000 1.345 4 I HN 0.257 nan 8.210 nan 0.000 0.461 5 V N 6.184 125.909 119.914 -0.315 0.000 2.347 5 V HA 0.524 4.645 4.120 0.000 0.000 0.280 5 V C 0.537 176.538 176.094 -0.154 0.000 1.021 5 V CA -0.525 61.543 62.300 -0.388 0.000 0.847 5 V CB 1.365 32.812 31.823 -0.626 0.000 0.990 5 V HN 0.819 nan 8.190 nan 0.000 0.444 6 A N 5.591 128.352 122.820 -0.098 0.000 2.309 6 A HA 0.787 5.107 4.320 0.000 0.000 0.298 6 A C -0.784 176.725 177.584 -0.125 0.000 1.165 6 A CA -0.372 51.636 52.037 -0.048 0.000 0.821 6 A CB 0.824 19.807 19.000 -0.030 0.000 1.102 6 A HN 0.818 nan 8.150 nan 0.000 0.500 7 L N 2.426 123.560 121.223 -0.148 0.000 2.313 7 L HA 0.797 5.137 4.340 0.000 0.000 0.283 7 L C 0.004 176.796 176.870 -0.130 0.000 1.013 7 L CA 0.415 55.188 54.840 -0.111 0.000 0.816 7 L CB 1.911 43.919 42.059 -0.084 0.000 1.236 7 L HN 0.759 nan 8.230 nan 0.000 0.419 8 T N 2.717 117.221 114.554 -0.084 0.000 2.812 8 T HA 0.950 5.300 4.350 0.000 0.000 0.294 8 T C -0.824 173.851 174.700 -0.041 0.000 1.159 8 T CA -0.138 61.911 62.100 -0.086 0.000 1.008 8 T CB 1.578 70.388 68.868 -0.096 0.000 1.289 8 T HN 1.096 nan 8.240 nan 0.000 0.514 9 G N -0.329 108.448 108.800 -0.038 0.000 2.355 9 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 9 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 9 G C -0.300 174.587 174.900 -0.021 0.000 1.507 9 G CA -0.047 45.042 45.100 -0.019 0.000 0.823 9 G HN 0.923 nan 8.290 nan 0.000 0.569 10 G N -0.772 108.020 108.800 -0.013 0.000 2.616 10 G HA2 0.489 4.449 3.960 0.000 0.000 0.268 10 G HA3 0.489 4.449 3.960 0.000 0.000 0.268 10 G C 0.375 175.268 174.900 -0.011 0.000 1.213 10 G CA -0.617 44.474 45.100 -0.014 0.000 0.926 10 G HN 0.777 nan 8.290 nan 0.000 0.523 11 I N 0.741 121.303 120.570 -0.013 0.000 2.752 11 I HA 0.237 4.408 4.170 0.000 0.000 0.289 11 I C 1.523 177.639 176.117 -0.003 0.000 1.197 11 I CA 1.911 63.205 61.300 -0.010 0.000 1.432 11 I CB 0.209 38.200 38.000 -0.015 0.000 1.359 11 I HN 1.242 nan 8.210 nan 0.000 0.571 12 G N 4.540 113.341 108.800 0.002 0.000 2.148 12 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 12 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 12 G C 0.775 175.679 174.900 0.008 0.000 0.981 12 G CA 0.712 45.816 45.100 0.006 0.000 0.670 12 G HN 0.910 nan 8.290 nan 0.000 0.528 13 S N -0.600 115.104 115.700 0.007 0.000 2.558 13 S HA 0.424 4.895 4.470 0.000 0.000 0.217 13 S C 1.973 176.583 174.600 0.017 0.000 0.975 13 S CA 1.083 59.289 58.200 0.010 0.000 0.912 13 S CB 0.356 63.560 63.200 0.008 0.000 0.776 13 S HN 2.301 nan 8.310 nan 0.000 0.526 14 G N 1.994 110.804 108.800 0.016 0.000 2.212 14 G HA2 -0.268 3.692 3.960 0.000 0.000 0.255 14 G HA3 -0.268 3.692 3.960 0.000 0.000 0.255 14 G C 0.555 175.474 174.900 0.031 0.000 1.062 14 G CA 0.353 45.466 45.100 0.022 0.000 0.815 14 G HN 0.493 nan 8.290 nan 0.000 0.497 15 K N -0.022 120.393 120.400 0.025 0.000 2.113 15 K HA -0.124 4.197 4.320 0.000 0.000 0.208 15 K C 2.682 179.310 176.600 0.046 0.000 1.047 15 K CA 1.715 58.021 56.287 0.031 0.000 0.928 15 K CB -0.211 32.292 32.500 0.006 0.000 0.716 15 K HN 0.406 nan 8.250 nan 0.000 0.446 16 S N 0.402 116.123 115.700 0.035 0.000 2.370 16 S HA -0.140 4.330 4.470 0.000 0.000 0.226 16 S C 1.995 176.627 174.600 0.054 0.000 1.033 16 S CA 1.779 60.003 58.200 0.041 0.000 1.011 16 S CB -0.374 62.843 63.200 0.028 0.000 0.852 16 S HN 0.374 nan 8.310 nan 0.000 0.457 17 T N 2.005 116.587 114.554 0.047 0.000 2.720 17 T HA -0.073 4.278 4.350 0.000 0.000 0.268 17 T C 1.931 176.673 174.700 0.070 0.000 1.037 17 T CA 1.343 63.471 62.100 0.046 0.000 1.144 17 T CB -0.447 68.441 68.868 0.034 0.000 0.864 17 T HN 0.203 nan 8.240 nan 0.000 0.444 18 V N 1.613 121.588 119.914 0.101 0.000 2.307 18 V HA -0.126 3.994 4.120 0.000 0.000 0.245 18 V C 2.904 179.168 176.094 0.283 0.000 1.045 18 V CA 1.596 64.001 62.300 0.176 0.000 1.024 18 V CB -1.240 30.705 31.823 0.204 0.000 0.651 18 V HN 0.526 nan 8.190 nan 0.000 0.449 19 A N 0.580 123.529 122.820 0.215 0.000 1.883 19 A HA -0.252 4.068 4.320 0.000 0.000 0.217 19 A C 2.051 179.753 177.584 0.197 0.000 1.186 19 A CA 2.171 54.338 52.037 0.217 0.000 0.624 19 A CB -0.737 18.329 19.000 0.110 0.000 0.822 19 A HN 0.586 nan 8.150 nan 0.000 0.444 20 N N 0.415 119.187 118.700 0.119 0.000 2.223 20 N HA -0.099 4.641 4.740 0.000 0.000 0.185 20 N C 1.801 177.349 175.510 0.062 0.000 1.016 20 N CA 1.484 54.580 53.050 0.077 0.000 0.863 20 N CB -0.569 37.945 38.487 0.045 0.000 0.983 20 N HN 0.496 nan 8.380 nan 0.000 0.429 21 A N 0.044 122.898 122.820 0.057 0.000 1.930 21 A HA -0.044 4.276 4.320 0.000 0.000 0.217 21 A C 1.986 179.517 177.584 -0.088 0.000 1.175 21 A CA 0.875 52.887 52.037 -0.042 0.000 0.627 21 A CB -0.772 18.171 19.000 -0.094 0.000 0.815 21 A HN 0.191 nan 8.150 nan 0.000 0.443 22 F N 0.024 119.988 119.950 0.023 0.000 2.206 22 F HA -0.008 4.519 4.527 0.000 0.000 0.298 22 F C 2.752 178.532 175.800 -0.033 0.000 1.090 22 F CA 0.941 58.956 58.000 0.024 0.000 1.323 22 F CB -0.274 38.801 39.000 0.125 0.000 1.028 22 F HN 0.253 nan 8.300 nan 0.000 0.492 23 A N -0.124 122.795 122.820 0.164 0.000 1.978 23 A HA -0.202 4.118 4.320 0.000 0.000 0.220 23 A C 1.845 179.435 177.584 0.010 0.000 1.170 23 A CA 2.018 54.097 52.037 0.070 0.000 0.636 23 A CB -0.746 18.290 19.000 0.060 0.000 0.810 23 A HN 0.269 nan 8.150 nan 0.000 0.448 24 D N -0.134 120.259 120.400 -0.012 0.000 2.263 24 D HA -0.061 4.579 4.640 0.000 0.000 0.208 24 D C 1.409 177.660 176.300 -0.082 0.000 0.971 24 D CA 0.800 54.773 54.000 -0.044 0.000 0.867 24 D CB -0.160 40.608 40.800 -0.053 0.000 0.929 24 D HN 0.490 nan 8.370 nan 0.000 0.492 25 L N -0.778 120.364 121.223 -0.134 0.000 2.611 25 L HA 0.241 4.581 4.340 0.000 0.000 0.229 25 L C 1.305 178.085 176.870 -0.149 0.000 1.137 25 L CA 0.182 54.884 54.840 -0.230 0.000 0.901 25 L CB 0.156 41.880 42.059 -0.558 0.000 1.098 25 L HN 0.061 nan 8.230 nan 0.000 0.456 26 G N 0.361 109.118 108.800 -0.072 0.000 2.144 26 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 26 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 26 G C 0.065 174.938 174.900 -0.045 0.000 0.988 26 G CA -0.588 44.490 45.100 -0.037 0.000 0.659 26 G HN 0.108 nan 8.290 nan 0.000 0.522 27 I N 1.375 121.917 120.570 -0.047 0.000 2.365 27 I HA 0.290 4.460 4.170 0.000 0.000 0.291 27 I C 0.196 176.290 176.117 -0.037 0.000 1.004 27 I CA -1.217 60.028 61.300 -0.092 0.000 1.311 27 I CB 0.869 38.829 38.000 -0.067 0.000 1.401 27 I HN 0.024 nan 8.210 nan 0.000 0.491 28 N N 5.246 123.912 118.700 -0.057 0.000 2.488 28 N HA 0.217 4.957 4.740 0.000 0.000 0.274 28 N C -0.557 174.952 175.510 -0.002 0.000 1.111 28 N CA -0.190 52.846 53.050 -0.023 0.000 0.974 28 N CB 1.996 40.464 38.487 -0.033 0.000 1.089 28 N HN 0.236 nan 8.380 nan 0.000 0.465 29 V N 3.994 123.922 119.914 0.023 0.000 2.394 29 V HA 0.367 4.488 4.120 0.000 0.000 0.282 29 V C 0.232 176.360 176.094 0.056 0.000 1.031 29 V CA -0.664 61.663 62.300 0.045 0.000 0.881 29 V CB 1.475 33.331 31.823 0.056 0.000 0.982 29 V HN 0.433 nan 8.190 nan 0.000 0.451 30 I N 3.939 124.568 120.570 0.098 0.000 2.382 30 I HA 0.380 4.550 4.170 0.000 0.000 0.285 30 I C -0.249 175.993 176.117 0.208 0.000 1.007 30 I CA -0.335 61.045 61.300 0.132 0.000 1.142 30 I CB 1.457 39.528 38.000 0.118 0.000 1.289 30 I HN 0.582 nan 8.210 nan 0.000 0.453 31 D N 5.234 125.712 120.400 0.130 0.000 2.317 31 D HA 0.390 5.030 4.640 0.000 0.000 0.234 31 D C 0.973 177.330 176.300 0.095 0.000 1.112 31 D CA -0.214 53.837 54.000 0.084 0.000 0.840 31 D CB 2.237 43.064 40.800 0.045 0.000 1.078 31 D HN 0.625 nan 8.370 nan 0.000 0.486 32 A N 4.401 127.257 122.820 0.060 0.000 1.917 32 A HA -0.225 4.095 4.320 0.000 0.000 0.219 32 A C 1.618 179.229 177.584 0.045 0.000 1.182 32 A CA 1.485 53.566 52.037 0.074 0.000 0.633 32 A CB -0.132 18.839 19.000 -0.048 0.000 0.819 32 A HN 0.607 nan 8.150 nan 0.000 0.448 33 D N -0.170 120.239 120.400 0.015 0.000 2.178 33 D HA -0.090 4.550 4.640 0.000 0.000 0.202 33 D C 1.881 178.197 176.300 0.026 0.000 0.974 33 D CA 0.840 54.849 54.000 0.016 0.000 0.841 33 D CB -0.211 40.591 40.800 0.003 0.000 0.953 33 D HN 0.381 nan 8.370 nan 0.000 0.478 34 I N 1.189 121.779 120.570 0.034 0.000 2.286 34 I HA -0.170 4.000 4.170 0.000 0.000 0.245 34 I C 2.385 178.527 176.117 0.042 0.000 1.104 34 I CA 0.570 61.891 61.300 0.035 0.000 1.397 34 I CB -0.689 37.334 38.000 0.038 0.000 1.072 34 I HN 0.004 nan 8.210 nan 0.000 0.417 35 I N 1.465 122.069 120.570 0.056 0.000 2.208 35 I HA -0.254 3.916 4.170 0.000 0.000 0.245 35 I C 2.807 178.951 176.117 0.043 0.000 1.097 35 I CA 1.580 62.914 61.300 0.057 0.000 1.363 35 I CB -1.418 36.630 38.000 0.080 0.000 1.051 35 I HN 0.124 nan 8.210 nan 0.000 0.413 36 A N 0.669 123.514 122.820 0.042 0.000 1.972 36 A HA -0.201 4.120 4.320 0.000 0.000 0.219 36 A C 2.476 180.077 177.584 0.029 0.000 1.169 36 A CA 1.414 53.471 52.037 0.033 0.000 0.635 36 A CB -0.518 18.501 19.000 0.031 0.000 0.810 36 A HN 0.351 nan 8.150 nan 0.000 0.446 37 R N -0.905 119.612 120.500 0.028 0.000 2.093 37 R HA -0.044 4.296 4.340 0.000 0.000 0.224 37 R C 2.400 178.716 176.300 0.028 0.000 1.101 37 R CA 1.301 57.415 56.100 0.025 0.000 0.979 37 R CB -0.248 30.065 30.300 0.021 0.000 0.877 37 R HN 0.662 nan 8.270 nan 0.000 0.441 38 Q N 0.288 120.107 119.800 0.031 0.000 2.170 38 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 38 Q C 2.040 178.059 176.000 0.031 0.000 0.976 38 Q CA 1.680 57.503 55.803 0.032 0.000 0.858 38 Q CB -0.012 28.749 28.738 0.037 0.000 0.907 38 Q HN 0.322 nan 8.270 nan 0.000 0.433 39 V N -1.787 118.144 119.914 0.029 0.000 3.305 39 V HA -0.029 4.091 4.120 0.000 0.000 0.269 39 V C 1.560 177.676 176.094 0.037 0.000 1.157 39 V CA 0.925 63.240 62.300 0.025 0.000 1.157 39 V CB -0.409 31.423 31.823 0.015 0.000 0.772 39 V HN 0.262 nan 8.190 nan 0.000 0.498 40 V N -2.706 117.233 119.914 0.041 0.000 3.085 40 V HA 0.465 4.585 4.120 0.000 0.000 0.345 40 V C 0.509 176.633 176.094 0.051 0.000 1.397 40 V CA -0.642 61.690 62.300 0.053 0.000 1.165 40 V CB -0.871 30.980 31.823 0.048 0.000 1.153 40 V HN 0.516 nan 8.190 nan 0.000 0.495 41 E N 1.917 122.145 120.200 0.047 0.000 2.374 41 E HA 0.318 4.668 4.350 0.000 0.000 0.260 41 E C -2.490 174.145 176.600 0.057 0.000 1.101 41 E CA -1.992 54.434 56.400 0.042 0.000 0.907 41 E CB 0.309 30.031 29.700 0.036 0.000 1.014 41 E HN 0.253 nan 8.360 nan 0.000 0.427 42 P HA -0.088 nan 4.420 nan 0.000 0.262 42 P C 0.489 177.843 177.300 0.091 0.000 1.182 42 P CA 1.260 64.395 63.100 0.058 0.000 0.761 42 P CB 0.379 32.099 31.700 0.034 0.000 0.795 43 G N 2.002 110.904 108.800 0.170 0.000 2.279 43 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 43 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 43 G C 0.434 175.409 174.900 0.125 0.000 1.015 43 G CA -0.041 45.158 45.100 0.165 0.000 0.621 43 G HN 0.842 nan 8.290 nan 0.000 0.506 44 A N 1.245 124.138 122.820 0.122 0.000 2.462 44 A HA 0.654 4.974 4.320 0.000 0.000 0.243 44 A C -0.272 177.365 177.584 0.090 0.000 1.076 44 A CA 0.070 52.151 52.037 0.073 0.000 0.773 44 A CB 0.529 19.570 19.000 0.068 0.000 1.010 44 A HN 0.138 nan 8.150 nan 0.000 0.493 45 P HA -0.181 nan 4.420 nan 0.000 0.216 45 P C 1.658 179.008 177.300 0.083 0.000 1.150 45 P CA 2.192 65.269 63.100 -0.039 0.000 0.837 45 P CB 0.143 31.811 31.700 -0.053 0.000 0.786 46 A N -0.787 122.084 122.820 0.085 0.000 1.940 46 A HA -0.204 4.117 4.320 0.000 0.000 0.219 46 A C 2.117 179.812 177.584 0.185 0.000 1.176 46 A CA 1.463 53.566 52.037 0.109 0.000 0.631 46 A CB -1.626 17.415 19.000 0.067 0.000 0.814 46 A HN 0.142 nan 8.150 nan 0.000 0.446 47 L N -0.746 120.603 121.223 0.210 0.000 2.017 47 L HA -0.138 4.202 4.340 0.000 0.000 0.208 47 L C 2.294 179.289 176.870 0.208 0.000 1.073 47 L CA 2.417 57.371 54.840 0.190 0.000 0.745 47 L CB -0.864 41.284 42.059 0.147 0.000 0.894 47 L HN 0.542 nan 8.230 nan 0.000 0.432 48 H N -0.694 118.433 119.070 0.095 0.000 2.387 48 H HA 0.032 4.588 4.556 0.000 0.000 0.299 48 H C 2.156 177.572 175.328 0.146 0.000 1.090 48 H CA 1.278 57.386 56.048 0.100 0.000 1.332 48 H CB -0.687 29.120 29.762 0.074 0.000 1.386 48 H HN 0.454 nan 8.280 nan 0.000 0.516 49 A N 0.679 123.689 122.820 0.316 0.000 1.933 49 A HA -0.108 4.212 4.320 0.000 0.000 0.218 49 A C 2.403 180.262 177.584 0.458 0.000 1.175 49 A CA 1.411 53.656 52.037 0.348 0.000 0.628 49 A CB -0.713 18.469 19.000 0.303 0.000 0.814 49 A HN 0.355 nan 8.150 nan 0.000 0.444 50 I N -0.421 120.406 120.570 0.427 0.000 2.252 50 I HA -0.259 3.911 4.170 0.000 0.000 0.245 50 I C 2.971 179.317 176.117 0.382 0.000 1.102 50 I CA 1.025 62.623 61.300 0.497 0.000 1.385 50 I CB -0.294 37.908 38.000 0.338 0.000 1.064 50 I HN 0.363 nan 8.210 nan 0.000 0.414 51 A N -0.143 122.815 122.820 0.230 0.000 1.902 51 A HA -0.263 4.057 4.320 0.000 0.000 0.217 51 A C 2.129 179.791 177.584 0.131 0.000 1.181 51 A CA 1.862 53.987 52.037 0.147 0.000 0.623 51 A CB -0.636 18.401 19.000 0.062 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.443 52 D N -1.973 118.514 120.400 0.145 0.000 2.178 52 D HA -0.168 4.472 4.640 0.000 0.000 0.201 52 D C 1.659 177.976 176.300 0.028 0.000 0.980 52 D CA 1.500 55.557 54.000 0.095 0.000 0.842 52 D CB 0.027 40.907 40.800 0.134 0.000 0.948 52 D HN 0.703 nan 8.370 nan 0.000 0.472 53 H N -1.268 117.741 119.070 -0.102 0.000 2.344 53 H HA 0.028 4.584 4.556 0.000 0.000 0.307 53 H C 1.433 176.456 175.328 -0.509 0.000 1.057 53 H CA 1.298 57.064 56.048 -0.471 0.000 1.373 53 H CB -0.085 29.042 29.762 -1.057 0.000 1.421 53 H HN 0.006 nan 8.280 nan 0.000 0.532 54 F N -0.011 119.877 119.950 -0.103 0.000 2.754 54 F HA 0.320 4.848 4.527 0.000 0.000 0.297 54 F C 1.186 176.940 175.800 -0.077 0.000 1.122 54 F CA 0.664 58.602 58.000 -0.103 0.000 1.400 54 F CB 0.652 39.654 39.000 0.003 0.000 1.117 54 F HN 0.415 nan 8.300 nan 0.000 0.587 55 G N -0.014 108.845 108.800 0.099 0.000 2.629 55 G HA2 0.107 4.068 3.960 0.000 0.000 0.686 55 G HA3 0.107 4.068 3.960 0.000 0.000 0.686 55 G C 0.604 175.541 174.900 0.061 0.000 1.232 55 G CA -0.675 44.455 45.100 0.049 0.000 0.803 55 G HN 0.329 nan 8.290 nan 0.000 0.638 56 A N 0.888 123.727 122.820 0.030 0.000 2.032 56 A HA -0.053 4.267 4.320 0.000 0.000 0.221 56 A C 1.589 179.184 177.584 0.018 0.000 1.165 56 A CA 2.105 54.154 52.037 0.019 0.000 0.645 56 A CB -0.516 18.488 19.000 0.007 0.000 0.807 56 A HN 0.847 nan 8.150 nan 0.000 0.453 60 A N 3.692 126.506 122.820 -0.009 0.000 2.280 60 A HA 0.740 5.060 4.320 0.000 0.000 0.268 60 A C 1.436 179.015 177.584 -0.008 0.000 1.111 60 A CA 0.552 52.585 52.037 -0.008 0.000 0.814 60 A CB 0.287 19.282 19.000 -0.007 0.000 1.093 60 A HN 1.147 nan 8.150 nan 0.000 0.498 61 A N 0.017 122.834 122.820 -0.006 0.000 1.940 61 A HA -0.164 4.156 4.320 0.000 0.000 0.219 61 A C 1.326 178.907 177.584 -0.006 0.000 1.176 61 A CA 2.202 54.235 52.037 -0.005 0.000 0.631 61 A CB -0.720 18.278 19.000 -0.004 0.000 0.814 61 A HN 0.894 nan 8.150 nan 0.000 0.446 62 D N -2.390 118.007 120.400 -0.005 0.000 2.319 62 D HA 0.308 4.948 4.640 0.000 0.000 0.230 62 D C 1.101 177.398 176.300 -0.006 0.000 1.094 62 D CA 0.805 54.803 54.000 -0.004 0.000 0.856 62 D CB -0.597 40.202 40.800 -0.001 0.000 0.915 62 D HN 0.777 nan 8.370 nan 0.000 0.517 63 G N 0.067 108.860 108.800 -0.012 0.000 2.176 63 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 63 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 63 G C 0.519 175.407 174.900 -0.019 0.000 0.979 63 G CA 0.591 45.678 45.100 -0.022 0.000 0.641 63 G HN 0.805 nan 8.290 nan 0.000 0.530 64 T N -1.275 113.273 114.554 -0.008 0.000 2.874 64 T HA 0.685 5.035 4.350 0.000 0.000 0.281 64 T C 0.465 175.163 174.700 -0.004 0.000 0.994 64 T CA -0.353 61.746 62.100 -0.002 0.000 1.015 64 T CB 2.286 71.155 68.868 0.002 0.000 1.028 64 T HN 1.103 nan 8.240 nan 0.000 0.523 65 L N 1.627 122.851 121.223 0.001 0.000 2.453 65 L HA 0.214 4.554 4.340 0.000 0.000 0.272 65 L C 0.409 177.273 176.870 -0.010 0.000 1.182 65 L CA 0.389 55.228 54.840 -0.002 0.000 0.858 65 L CB 0.201 42.262 42.059 0.005 0.000 1.120 65 L HN 0.683 nan 8.230 nan 0.000 0.474 66 Q N 5.580 125.370 119.800 -0.017 0.000 2.566 66 Q HA 0.156 4.496 4.340 0.000 0.000 0.221 66 Q C 0.765 176.745 176.000 -0.034 0.000 1.195 66 Q CA -0.166 55.624 55.803 -0.021 0.000 0.967 66 Q CB 0.431 29.157 28.738 -0.019 0.000 1.337 66 Q HN 0.698 nan 8.270 nan 0.000 0.553 67 R N 0.858 121.341 120.500 -0.029 0.000 2.083 67 R HA -0.184 4.156 4.340 0.000 0.000 0.237 67 R C 2.118 178.393 176.300 -0.043 0.000 1.137 67 R CA 1.373 57.452 56.100 -0.035 0.000 0.951 67 R CB -0.061 30.226 30.300 -0.022 0.000 0.851 67 R HN 0.389 nan 8.270 nan 0.000 0.434 68 R N 0.672 121.150 120.500 -0.037 0.000 2.081 68 R HA -0.136 4.204 4.340 0.000 0.000 0.235 68 R C 2.235 178.508 176.300 -0.046 0.000 1.131 68 R CA 1.564 57.639 56.100 -0.042 0.000 0.960 68 R CB -0.246 30.032 30.300 -0.036 0.000 0.856 68 R HN 0.259 nan 8.270 nan 0.000 0.436 69 A N 1.051 123.847 122.820 -0.041 0.000 1.858 69 A HA -0.183 4.137 4.320 0.000 0.000 0.216 69 A C 2.037 179.585 177.584 -0.059 0.000 1.190 69 A CA 1.320 53.334 52.037 -0.038 0.000 0.617 69 A CB -0.697 18.285 19.000 -0.030 0.000 0.827 69 A HN 0.377 nan 8.150 nan 0.000 0.443 70 L N -0.075 121.092 121.223 -0.095 0.000 2.083 70 L HA -0.126 4.214 4.340 0.000 0.000 0.209 70 L C 2.467 179.265 176.870 -0.120 0.000 1.083 70 L CA 2.332 57.066 54.840 -0.176 0.000 0.752 70 L CB -0.613 41.315 42.059 -0.218 0.000 0.899 70 L HN 0.480 nan 8.230 nan 0.000 0.433 71 R N -0.314 120.144 120.500 -0.071 0.000 2.081 71 R HA -0.177 4.163 4.340 0.000 0.000 0.235 71 R C 2.007 178.300 176.300 -0.012 0.000 1.131 71 R CA 1.975 58.053 56.100 -0.038 0.000 0.960 71 R CB -0.195 30.074 30.300 -0.053 0.000 0.856 71 R HN 0.565 nan 8.270 nan 0.000 0.436 72 E N -0.510 119.673 120.200 -0.028 0.000 2.216 72 E HA -0.156 4.194 4.350 0.000 0.000 0.192 72 E C 1.962 178.609 176.600 0.079 0.000 0.988 72 E CA 0.489 56.891 56.400 0.003 0.000 0.834 72 E CB 0.012 29.698 29.700 -0.024 0.000 0.772 72 E HN 0.130 nan 8.360 nan 0.000 0.479 73 R N 1.531 122.056 120.500 0.041 0.000 2.148 73 R HA -0.025 4.315 4.340 0.000 0.000 0.223 73 R C 1.785 178.162 176.300 0.127 0.000 1.088 73 R CA 0.977 57.119 56.100 0.070 0.000 0.985 73 R CB -0.309 30.001 30.300 0.017 0.000 0.880 73 R HN 0.148 nan 8.270 nan 0.000 0.451 74 I N -0.511 120.129 120.570 0.116 0.000 2.233 74 I HA -0.160 4.010 4.170 0.000 0.000 0.243 74 I C 1.665 177.910 176.117 0.214 0.000 1.093 74 I CA 0.838 62.241 61.300 0.172 0.000 1.380 74 I CB -0.344 37.742 38.000 0.144 0.000 1.067 74 I HN 0.063 nan 8.210 nan 0.000 0.413 75 F N 1.792 121.766 119.950 0.041 0.000 2.192 75 F HA -0.192 4.336 4.527 0.000 0.000 0.301 75 F C 2.260 178.085 175.800 0.042 0.000 1.079 75 F CA 1.256 59.278 58.000 0.037 0.000 1.303 75 F CB -0.254 38.762 39.000 0.026 0.000 1.024 75 F HN -0.002 nan 8.300 nan 0.000 0.494 76 A N -0.618 122.323 122.820 0.202 0.000 2.412 76 A HA 0.176 4.496 4.320 0.000 0.000 0.253 76 A C 0.284 177.918 177.584 0.084 0.000 1.334 76 A CA 0.317 52.424 52.037 0.117 0.000 0.929 76 A CB -0.665 18.406 19.000 0.118 0.000 0.983 76 A HN 0.401 nan 8.150 nan 0.000 0.508 77 N N -0.969 117.776 118.700 0.075 0.000 4.004 77 N HA 0.021 4.761 4.740 0.000 0.000 0.124 77 N C -2.845 172.716 175.510 0.085 0.000 1.274 77 N CA -0.318 52.777 53.050 0.075 0.000 1.629 77 N CB 0.438 38.991 38.487 0.109 0.000 1.685 77 N HN -0.132 nan 8.380 nan 0.000 0.741 78 P HA -0.177 nan 4.420 nan 0.000 0.218 78 P C 1.211 178.556 177.300 0.074 0.000 1.146 78 P CA 1.276 64.395 63.100 0.032 0.000 0.820 78 P CB 0.492 32.174 31.700 -0.029 0.000 0.778 79 E N -0.048 120.198 120.200 0.076 0.000 2.153 79 E HA -0.217 4.133 4.350 0.000 0.000 0.194 79 E C 1.791 178.488 176.600 0.161 0.000 0.988 79 E CA 1.117 57.573 56.400 0.094 0.000 0.811 79 E CB -0.440 29.302 29.700 0.071 0.000 0.746 79 E HN 0.153 nan 8.360 nan 0.000 0.466 80 E N 0.569 120.890 120.200 0.202 0.000 2.204 80 E HA -0.184 4.166 4.350 0.000 0.000 0.194 80 E C 1.813 178.643 176.600 0.383 0.000 0.989 80 E CA 0.727 57.330 56.400 0.339 0.000 0.824 80 E CB -0.169 29.798 29.700 0.445 0.000 0.756 80 E HN 0.333 nan 8.360 nan 0.000 0.477 81 K N 1.017 121.567 120.400 0.249 0.000 2.063 81 K HA -0.167 4.153 4.320 0.000 0.000 0.208 81 K C 1.656 178.363 176.600 0.178 0.000 1.048 81 K CA 1.323 57.728 56.287 0.197 0.000 0.928 81 K CB 0.060 32.636 32.500 0.126 0.000 0.713 81 K HN -0.028 nan 8.250 nan 0.000 0.442 82 N N 0.184 118.977 118.700 0.156 0.000 2.120 82 N HA -0.187 4.553 4.740 0.000 0.000 0.188 82 N C 1.319 176.900 175.510 0.117 0.000 1.024 82 N CA 1.300 54.413 53.050 0.106 0.000 0.852 82 N CB -0.540 37.997 38.487 0.083 0.000 1.003 82 N HN 0.397 nan 8.380 nan 0.000 0.424 83 W N 1.339 122.654 121.300 0.025 0.000 2.358 83 W HA -0.064 4.596 4.660 0.000 0.000 0.303 83 W C 2.050 178.562 176.519 -0.012 0.000 1.208 83 W CA 0.658 57.980 57.345 -0.039 0.000 1.274 83 W CB -0.434 28.943 29.460 -0.138 0.000 1.138 83 W HN 0.028 nan 8.180 nan 0.000 0.515 84 L N 1.419 122.853 121.223 0.352 0.000 1.994 84 L HA -0.206 4.134 4.340 0.000 0.000 0.208 84 L C 1.919 178.770 176.870 -0.032 0.000 1.071 84 L CA 2.499 57.471 54.840 0.219 0.000 0.745 84 L CB -1.442 40.824 42.059 0.345 0.000 0.892 84 L HN 0.090 nan 8.230 nan 0.000 0.431 85 N N -0.816 117.891 118.700 0.011 0.000 2.166 85 N HA -0.179 4.561 4.740 0.000 0.000 0.186 85 N C 1.761 177.229 175.510 -0.070 0.000 1.019 85 N CA 1.036 54.080 53.050 -0.010 0.000 0.856 85 N CB -0.243 38.248 38.487 0.007 0.000 0.993 85 N HN 0.499 nan 8.380 nan 0.000 0.426 86 A N 0.905 123.629 122.820 -0.161 0.000 2.015 86 A HA -0.076 4.244 4.320 0.000 0.000 0.219 86 A C 2.086 179.507 177.584 -0.272 0.000 1.163 86 A CA 0.805 52.719 52.037 -0.206 0.000 0.646 86 A CB -0.394 18.456 19.000 -0.249 0.000 0.806 86 A HN 0.269 nan 8.150 nan 0.000 0.448 87 L N -0.473 120.487 121.223 -0.439 0.000 2.023 87 L HA 0.024 4.364 4.340 0.000 0.000 0.205 87 L C 2.142 178.898 176.870 -0.191 0.000 1.073 87 L CA 1.685 56.256 54.840 -0.447 0.000 0.745 87 L CB -0.426 41.207 42.059 -0.711 0.000 0.900 87 L HN 0.342 nan 8.230 nan 0.000 0.435 88 L N -1.110 120.045 121.223 -0.114 0.000 2.217 88 L HA -0.137 4.203 4.340 0.000 0.000 0.211 88 L C 2.544 179.414 176.870 0.000 0.000 1.107 88 L CA 0.993 55.812 54.840 -0.035 0.000 0.783 88 L CB -0.890 41.168 42.059 -0.002 0.000 0.919 88 L HN 0.435 nan 8.230 nan 0.000 0.442 89 H N 1.139 120.166 119.070 -0.071 0.000 2.265 89 H HA -0.160 4.396 4.556 0.000 0.000 0.293 89 H C -0.548 174.755 175.328 -0.041 0.000 1.089 89 H CA 2.383 58.403 56.048 -0.047 0.000 1.244 89 H CB -1.004 28.725 29.762 -0.056 0.000 1.355 89 H HN 0.072 nan 8.280 nan 0.000 0.485 90 P HA -0.125 nan 4.420 nan 0.000 0.216 90 P C 1.563 178.799 177.300 -0.106 0.000 1.153 90 P CA 1.446 64.491 63.100 -0.091 0.000 0.848 90 P CB -0.031 31.650 31.700 -0.032 0.000 0.787 91 L N -1.579 119.597 121.223 -0.078 0.000 2.056 91 L HA -0.113 4.227 4.340 0.000 0.000 0.207 91 L C 2.425 179.258 176.870 -0.062 0.000 1.078 91 L CA 1.226 56.029 54.840 -0.062 0.000 0.749 91 L CB -0.741 41.293 42.059 -0.042 0.000 0.901 91 L HN -0.078 nan 8.230 nan 0.000 0.433 92 I N -0.626 119.901 120.570 -0.071 0.000 2.252 92 I HA -0.250 3.920 4.170 0.000 0.000 0.245 92 I C 2.794 178.862 176.117 -0.083 0.000 1.102 92 I CA 0.925 62.193 61.300 -0.052 0.000 1.385 92 I CB -0.300 37.678 38.000 -0.036 0.000 1.064 92 I HN 0.383 nan 8.210 nan 0.000 0.414 93 Q N 0.820 120.521 119.800 -0.165 0.000 2.050 93 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 93 Q C 2.133 178.059 176.000 -0.124 0.000 0.980 93 Q CA 1.729 57.426 55.803 -0.178 0.000 0.840 93 Q CB -0.128 28.456 28.738 -0.256 0.000 0.898 93 Q HN 0.488 nan 8.270 nan 0.000 0.424 94 Q N 0.188 119.929 119.800 -0.098 0.000 2.119 94 Q HA -0.149 4.192 4.340 0.000 0.000 0.201 94 Q C 1.890 177.873 176.000 -0.028 0.000 0.972 94 Q CA 1.435 57.198 55.803 -0.066 0.000 0.847 94 Q CB -0.111 28.589 28.738 -0.064 0.000 0.903 94 Q HN 0.351 nan 8.270 nan 0.000 0.433 95 E N 0.103 120.291 120.200 -0.020 0.000 2.106 95 E HA -0.089 4.261 4.350 0.000 0.000 0.192 95 E C 1.766 178.384 176.600 0.031 0.000 0.984 95 E CA 1.504 57.924 56.400 0.032 0.000 0.806 95 E CB -0.077 29.636 29.700 0.022 0.000 0.750 95 E HN 0.218 nan 8.360 nan 0.000 0.458 96 T N 0.352 114.888 114.554 -0.030 0.000 2.777 96 T HA -0.178 4.172 4.350 0.000 0.000 0.266 96 T C 1.758 176.361 174.700 -0.162 0.000 1.040 96 T CA 1.404 63.449 62.100 -0.093 0.000 1.141 96 T CB -0.262 68.523 68.868 -0.138 0.000 0.868 96 T HN 0.276 nan 8.240 nan 0.000 0.444 97 Q N -0.161 119.552 119.800 -0.145 0.000 2.084 97 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 97 Q C 2.226 178.186 176.000 -0.065 0.000 0.978 97 Q CA 1.736 57.455 55.803 -0.140 0.000 0.844 97 Q CB -0.134 28.540 28.738 -0.108 0.000 0.898 97 Q HN 0.683 nan 8.270 nan 0.000 0.426 98 H N 0.145 119.158 119.070 -0.096 0.000 2.321 98 H HA -0.095 4.461 4.556 0.000 0.000 0.300 98 H C 1.846 177.137 175.328 -0.061 0.000 1.087 98 H CA 2.272 58.279 56.048 -0.067 0.000 1.319 98 H CB 0.039 29.770 29.762 -0.052 0.000 1.379 98 H HN 0.297 nan 8.280 nan 0.000 0.501 99 Q N -0.393 119.276 119.800 -0.218 0.000 2.167 99 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 99 Q C 2.521 178.399 176.000 -0.203 0.000 0.970 99 Q CA 1.364 57.013 55.803 -0.256 0.000 0.855 99 Q CB 0.154 28.831 28.738 -0.103 0.000 0.911 99 Q HN 0.554 nan 8.270 nan 0.000 0.438 100 I N 0.701 121.163 120.570 -0.181 0.000 2.202 100 I HA -0.274 3.896 4.170 0.000 0.000 0.242 100 I C 2.709 178.749 176.117 -0.129 0.000 1.091 100 I CA 0.967 62.170 61.300 -0.161 0.000 1.368 100 I CB -0.336 37.535 38.000 -0.214 0.000 1.058 100 I HN 0.257 nan 8.210 nan 0.000 0.410 101 Q N 0.823 120.544 119.800 -0.132 0.000 2.181 101 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 101 Q C 1.998 177.932 176.000 -0.110 0.000 0.980 101 Q CA 1.600 57.347 55.803 -0.093 0.000 0.862 101 Q CB -0.066 28.633 28.738 -0.065 0.000 0.905 101 Q HN 0.515 nan 8.270 nan 0.000 0.429 102 Q N -0.308 119.376 119.800 -0.194 0.000 2.378 102 Q HA 0.143 4.483 4.340 0.000 0.000 0.205 102 Q C 0.179 176.113 176.000 -0.110 0.000 0.954 102 Q CA 0.604 56.299 55.803 -0.181 0.000 0.901 102 Q CB -0.020 28.527 28.738 -0.318 0.000 0.981 102 Q HN 0.312 nan 8.270 nan 0.000 0.483 103 A N 1.214 123.976 122.820 -0.097 0.000 2.450 103 A HA 0.205 4.525 4.320 0.000 0.000 0.255 103 A C 1.124 178.686 177.584 -0.037 0.000 1.096 103 A CA 0.329 52.329 52.037 -0.062 0.000 0.778 103 A CB 0.225 19.190 19.000 -0.058 0.000 1.031 103 A HN 0.300 nan 8.150 nan 0.000 0.494 104 T N -0.579 113.959 114.554 -0.027 0.000 3.069 104 T HA 0.176 4.526 4.350 0.000 0.000 0.252 104 T C 0.805 175.501 174.700 -0.006 0.000 1.053 104 T CA 0.414 62.508 62.100 -0.011 0.000 0.964 104 T CB -0.662 68.201 68.868 -0.008 0.000 1.005 104 T HN 0.913 nan 8.240 nan 0.000 0.532 105 S N 2.150 117.835 115.700 -0.025 0.000 2.584 105 S HA 0.249 4.719 4.470 0.000 0.000 0.270 105 S C -1.594 172.992 174.600 -0.024 0.000 1.346 105 S CA -0.961 57.212 58.200 -0.045 0.000 1.018 105 S CB 0.725 63.861 63.200 -0.106 0.000 0.899 105 S HN -0.003 nan 8.310 nan 0.000 0.542 106 P HA -0.050 nan 4.420 nan 0.000 0.217 106 P C -0.158 177.255 177.300 0.188 0.000 1.151 106 P CA 1.616 64.770 63.100 0.090 0.000 0.849 106 P CB -0.238 31.539 31.700 0.129 0.000 0.787 107 Y N -4.378 115.989 120.300 0.112 0.000 2.670 107 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 107 Y C -1.057 174.884 175.900 0.067 0.000 1.185 107 Y CA -2.147 56.016 58.100 0.105 0.000 1.053 107 Y CB 0.687 39.241 38.460 0.156 0.000 1.298 107 Y HN -0.239 nan 8.280 nan 0.000 0.459 108 V N 0.515 120.535 119.914 0.178 0.000 2.815 108 V HA 0.779 4.899 4.120 0.000 0.000 0.314 108 V C -1.428 174.738 176.094 0.119 0.000 1.064 108 V CA -1.041 61.291 62.300 0.052 0.000 0.952 108 V CB 1.721 33.543 31.823 -0.001 0.000 1.020 108 V HN 0.935 nan 8.190 nan 0.000 0.439 109 L N 4.404 125.662 121.223 0.059 0.000 2.280 109 L HA 0.624 4.964 4.340 0.000 0.000 0.287 109 L C -1.121 175.815 176.870 0.109 0.000 1.023 109 L CA -0.224 54.629 54.840 0.023 0.000 0.819 109 L CB 1.183 43.196 42.059 -0.078 0.000 1.212 109 L HN 0.954 nan 8.230 nan 0.000 0.420 110 W N 7.082 128.318 121.300 -0.107 0.000 2.283 110 W HA 0.541 5.201 4.660 0.000 0.000 0.317 110 W C -1.223 175.253 176.519 -0.073 0.000 1.042 110 W CA -1.126 56.168 57.345 -0.085 0.000 1.348 110 W CB 1.005 30.406 29.460 -0.098 0.000 1.216 110 W HN 0.252 nan 8.180 nan 0.000 0.404 111 V N 7.895 127.750 119.914 -0.098 0.000 2.408 111 V HA 0.259 4.379 4.120 0.000 0.000 0.267 111 V C -0.172 175.685 176.094 -0.395 0.000 1.047 111 V CA -0.663 61.513 62.300 -0.207 0.000 0.937 111 V CB 0.694 32.471 31.823 -0.077 0.000 0.999 111 V HN 0.258 nan 8.190 nan 0.000 0.472 112 V N 7.306 126.934 119.914 -0.477 0.000 2.380 112 V HA 0.243 4.363 4.120 0.000 0.000 0.272 112 V C -1.742 174.181 176.094 -0.284 0.000 1.011 112 V CA -1.185 60.806 62.300 -0.515 0.000 0.826 112 V CB 1.385 32.670 31.823 -0.897 0.000 1.040 112 V HN 0.600 nan 8.190 nan 0.000 0.441 113 P HA -0.120 nan 4.420 nan 0.000 0.216 113 P C 1.100 178.342 177.300 -0.096 0.000 1.154 113 P CA 1.449 64.484 63.100 -0.108 0.000 0.865 113 P CB 0.245 31.901 31.700 -0.074 0.000 0.789 114 L N -1.730 119.428 121.223 -0.108 0.000 2.783 114 L HA 0.118 4.458 4.340 0.000 0.000 0.236 114 L C 1.745 178.563 176.870 -0.088 0.000 1.225 114 L CA -0.331 54.464 54.840 -0.075 0.000 1.026 114 L CB -0.496 41.533 42.059 -0.050 0.000 1.314 114 L HN -0.041 nan 8.230 nan 0.000 0.489 115 L N -0.024 121.122 121.223 -0.127 0.000 1.997 115 L HA -0.238 4.102 4.340 0.000 0.000 0.216 115 L C 2.298 179.204 176.870 0.060 0.000 1.074 115 L CA 2.049 56.825 54.840 -0.107 0.000 0.763 115 L CB -0.175 41.815 42.059 -0.115 0.000 0.890 115 L HN 0.108 nan 8.230 nan 0.000 0.434 116 V N -0.899 119.085 119.914 0.116 0.000 2.323 116 V HA -0.211 3.909 4.120 0.000 0.000 0.244 116 V C 2.449 178.639 176.094 0.160 0.000 1.041 116 V CA 1.644 64.087 62.300 0.239 0.000 1.025 116 V CB -0.699 31.187 31.823 0.106 0.000 0.656 116 V HN 0.403 nan 8.190 nan 0.000 0.451 117 E N 1.150 121.386 120.200 0.060 0.000 2.097 117 E HA -0.184 4.166 4.350 0.000 0.000 0.196 117 E C 1.631 178.237 176.600 0.010 0.000 1.000 117 E CA 1.562 57.981 56.400 0.030 0.000 0.804 117 E CB -0.290 29.414 29.700 0.007 0.000 0.740 117 E HN 0.544 nan 8.360 nan 0.000 0.454 118 N N -0.353 118.335 118.700 -0.020 0.000 2.268 118 N HA 0.091 4.832 4.740 0.000 0.000 0.204 118 N C -0.655 174.781 175.510 -0.125 0.000 1.124 118 N CA 0.255 53.278 53.050 -0.046 0.000 0.838 118 N CB 0.879 39.351 38.487 -0.024 0.000 0.994 118 N HN -0.125 nan 8.380 nan 0.000 0.489 119 S N 0.174 115.750 115.700 -0.207 0.000 3.581 119 S HA -0.154 4.316 4.470 0.000 0.000 0.354 119 S C 1.020 175.164 174.600 -0.759 0.000 1.059 119 S CA 0.186 57.980 58.200 -0.677 0.000 1.060 119 S CB -1.869 61.083 63.200 -0.413 0.000 0.908 119 S HN 0.425 nan 8.310 nan 0.000 0.475 120 L N -0.203 120.768 121.223 -0.421 0.000 2.552 120 L HA -0.043 4.297 4.340 0.000 0.000 0.227 120 L C 2.081 178.878 176.870 -0.122 0.000 1.146 120 L CA 0.931 55.663 54.840 -0.180 0.000 0.858 120 L CB -0.455 41.563 42.059 -0.068 0.000 0.969 120 L HN 0.752 nan 8.230 nan 0.000 0.451 121 Y N -0.933 119.376 120.300 0.015 0.000 2.403 121 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 121 Y C 2.088 178.010 175.900 0.036 0.000 1.143 121 Y CA 0.379 58.486 58.100 0.012 0.000 1.257 121 Y CB -1.018 37.430 38.460 -0.020 0.000 0.984 121 Y HN -0.001 nan 8.280 nan 0.000 0.550 122 K N 0.400 120.726 120.400 -0.123 0.000 2.362 122 K HA -0.058 4.263 4.320 0.000 0.000 0.200 122 K C 1.208 177.819 176.600 0.019 0.000 1.046 122 K CA 0.844 57.127 56.287 -0.007 0.000 0.952 122 K CB 0.023 32.465 32.500 -0.097 0.000 0.753 122 K HN 0.163 nan 8.250 nan 0.000 0.466 123 K N -0.165 120.266 120.400 0.051 0.000 2.358 123 K HA 0.207 4.527 4.320 0.000 0.000 0.197 123 K C 0.122 176.742 176.600 0.034 0.000 1.025 123 K CA 0.026 56.336 56.287 0.038 0.000 1.104 123 K CB 1.027 33.556 32.500 0.049 0.000 0.855 123 K HN 0.029 nan 8.250 nan 0.000 0.531 124 A N 1.016 123.889 122.820 0.089 0.000 2.320 124 A HA 0.427 4.747 4.320 0.000 0.000 0.334 124 A C 0.618 178.123 177.584 -0.131 0.000 1.147 124 A CA -0.594 51.451 52.037 0.013 0.000 0.820 124 A CB 0.660 19.718 19.000 0.096 0.000 1.218 124 A HN 0.039 nan 8.150 nan 0.000 0.482 125 N N -0.280 118.211 118.700 -0.348 0.000 2.415 125 N HA 0.033 4.773 4.740 0.000 0.000 0.176 125 N C 0.233 175.520 175.510 -0.372 0.000 1.042 125 N CA 0.739 53.513 53.050 -0.461 0.000 0.902 125 N CB 0.202 38.061 38.487 -1.046 0.000 0.986 125 N HN 0.632 nan 8.380 nan 0.000 0.447 126 R N 0.013 120.283 120.500 -0.385 0.000 2.626 126 R HA 0.409 4.749 4.340 0.000 0.000 0.274 126 R C -1.962 174.219 176.300 -0.198 0.000 1.031 126 R CA -0.382 55.561 56.100 -0.261 0.000 0.898 126 R CB 1.630 31.704 30.300 -0.376 0.000 1.222 126 R HN -0.299 nan 8.270 nan 0.000 0.455 127 V N 5.055 124.910 119.914 -0.097 0.000 2.409 127 V HA 0.512 4.633 4.120 0.000 0.000 0.291 127 V C -1.046 175.036 176.094 -0.019 0.000 1.020 127 V CA -0.807 61.458 62.300 -0.058 0.000 0.848 127 V CB 1.442 33.250 31.823 -0.025 0.000 0.990 127 V HN 0.651 nan 8.190 nan 0.000 0.430 128 L N 6.763 127.975 121.223 -0.019 0.000 2.313 128 L HA 0.746 5.086 4.340 0.000 0.000 0.283 128 L C -0.610 176.276 176.870 0.027 0.000 1.013 128 L CA -0.012 54.861 54.840 0.054 0.000 0.816 128 L CB 1.837 43.962 42.059 0.110 0.000 1.236 128 L HN 0.415 nan 8.230 nan 0.000 0.419 129 V N 5.895 125.832 119.914 0.040 0.000 2.417 129 V HA 0.395 4.515 4.120 0.000 0.000 0.291 129 V C -0.344 175.774 176.094 0.041 0.000 1.024 129 V CA -0.740 61.572 62.300 0.021 0.000 0.861 129 V CB 1.906 33.732 31.823 0.004 0.000 0.985 129 V HN 0.530 nan 8.190 nan 0.000 0.436 130 V N 4.326 124.261 119.914 0.036 0.000 2.389 130 V HA 0.237 4.357 4.120 0.000 0.000 0.264 130 V C -0.018 176.092 176.094 0.027 0.000 1.049 130 V CA -0.192 62.135 62.300 0.045 0.000 0.932 130 V CB 1.044 32.893 31.823 0.044 0.000 1.011 130 V HN 0.930 nan 8.190 nan 0.000 0.475 131 D N 4.094 124.511 120.400 0.027 0.000 2.185 131 D HA 0.702 5.342 4.640 0.000 0.000 0.247 131 D C -0.520 175.789 176.300 0.015 0.000 1.027 131 D CA -0.153 53.857 54.000 0.016 0.000 0.861 131 D CB 2.011 42.820 40.800 0.015 0.000 1.202 131 D HN 0.512 nan 8.370 nan 0.000 0.453 132 V N 0.098 120.018 119.914 0.010 0.000 3.216 132 V HA 0.705 4.825 4.120 0.000 0.000 0.302 132 V C -0.261 175.836 176.094 0.006 0.000 1.286 132 V CA -0.843 61.462 62.300 0.009 0.000 1.048 132 V CB 1.063 32.892 31.823 0.010 0.000 1.081 132 V HN 0.658 nan 8.190 nan 0.000 0.442 133 S N 0.614 116.317 115.700 0.005 0.000 2.593 133 S HA 0.478 4.948 4.470 0.000 0.000 0.269 133 S C -1.831 172.771 174.600 0.003 0.000 1.334 133 S CA -0.474 57.728 58.200 0.004 0.000 1.015 133 S CB 0.832 64.034 63.200 0.004 0.000 0.912 133 S HN 0.735 nan 8.310 nan 0.000 0.541 134 P HA -0.099 nan 4.420 nan 0.000 0.218 134 P C 1.408 178.710 177.300 0.004 0.000 1.148 134 P CA 1.141 64.242 63.100 0.002 0.000 0.822 134 P CB 0.067 31.767 31.700 0.001 0.000 0.784 135 E N -0.758 119.445 120.200 0.004 0.000 2.051 135 E HA -0.162 4.189 4.350 0.000 0.000 0.192 135 E C 1.561 178.165 176.600 0.007 0.000 0.991 135 E CA 1.674 58.078 56.400 0.006 0.000 0.799 135 E CB -0.518 29.185 29.700 0.005 0.000 0.748 135 E HN 0.081 nan 8.360 nan 0.000 0.449 136 T N 1.079 115.637 114.554 0.006 0.000 2.684 136 T HA -0.205 4.145 4.350 0.000 0.000 0.267 136 T C 1.841 176.546 174.700 0.008 0.000 1.036 136 T CA 1.689 63.794 62.100 0.007 0.000 1.148 136 T CB -0.215 68.657 68.868 0.007 0.000 0.863 136 T HN 0.307 nan 8.240 nan 0.000 0.436 137 Q N 0.312 120.116 119.800 0.007 0.000 2.084 137 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 137 Q C 2.455 178.460 176.000 0.009 0.000 0.978 137 Q CA 1.200 57.006 55.803 0.006 0.000 0.844 137 Q CB -0.425 28.314 28.738 0.002 0.000 0.898 137 Q HN 0.476 nan 8.270 nan 0.000 0.426 138 L N 0.577 121.806 121.223 0.009 0.000 1.994 138 L HA -0.208 4.132 4.340 0.000 0.000 0.208 138 L C 2.439 179.320 176.870 0.018 0.000 1.071 138 L CA 1.318 56.166 54.840 0.014 0.000 0.745 138 L CB -0.390 41.677 42.059 0.013 0.000 0.892 138 L HN 0.129 nan 8.230 nan 0.000 0.431 139 K N -0.081 120.328 120.400 0.014 0.000 1.978 139 K HA -0.203 4.117 4.320 0.000 0.000 0.214 139 K C 2.276 178.885 176.600 0.015 0.000 1.049 139 K CA 1.701 57.996 56.287 0.014 0.000 0.939 139 K CB -0.192 32.314 32.500 0.010 0.000 0.721 139 K HN 0.193 nan 8.250 nan 0.000 0.441 140 R N 0.511 121.019 120.500 0.014 0.000 2.080 140 R HA -0.072 4.268 4.340 0.000 0.000 0.236 140 R C 1.257 177.567 176.300 0.018 0.000 1.137 140 R CA 1.317 57.425 56.100 0.014 0.000 0.943 140 R CB -0.811 29.496 30.300 0.012 0.000 0.846 140 R HN 0.261 nan 8.270 nan 0.000 0.431 144 R N -0.173 120.336 120.500 0.015 0.000 2.335 144 R HA 0.150 4.490 4.340 0.000 0.000 0.210 144 R C -0.126 176.183 176.300 0.015 0.000 0.892 144 R CA 0.929 57.038 56.100 0.014 0.000 1.048 144 R CB 0.685 30.995 30.300 0.016 0.000 1.067 144 R HN 0.161 nan 8.270 nan 0.000 0.524 145 D N -0.974 119.438 120.400 0.020 0.000 3.576 145 D HA 0.263 4.903 4.640 0.000 0.000 0.159 145 D C -0.380 175.917 176.300 -0.004 0.000 1.244 145 D CA -0.272 53.738 54.000 0.017 0.000 1.449 145 D CB 0.671 41.503 40.800 0.053 0.000 1.315 145 D HN -0.078 nan 8.370 nan 0.000 0.294 146 D N -0.981 119.410 120.400 -0.015 0.000 3.309 146 D HA 0.188 4.829 4.640 0.000 0.000 0.335 146 D C -0.584 175.683 176.300 -0.055 0.000 1.393 146 D CA -0.472 53.497 54.000 -0.052 0.000 0.963 146 D CB 1.792 42.533 40.800 -0.099 0.000 1.431 146 D HN 0.040 nan 8.370 nan 0.000 0.583 147 V N 1.493 121.353 119.914 -0.091 0.000 5.827 147 V HA -0.293 3.828 4.120 0.000 0.000 0.194 147 V C 1.529 177.638 176.094 0.025 0.000 0.697 147 V CA 1.257 63.522 62.300 -0.058 0.000 0.531 147 V CB -2.985 28.752 31.823 -0.143 0.000 0.266 147 V HN 0.892 nan 8.190 nan 0.000 0.447 148 T N 0.948 115.513 114.554 0.018 0.000 4.782 148 T HA -0.418 3.932 4.350 0.000 0.000 0.254 148 T C 1.304 176.033 174.700 0.049 0.000 1.345 148 T CA 2.100 64.217 62.100 0.029 0.000 0.822 148 T CB -0.223 68.657 68.868 0.020 0.000 0.824 148 T HN 0.681 nan 8.240 nan 0.000 0.325 149 R N 1.844 122.367 120.500 0.039 0.000 2.075 149 R HA 0.097 4.437 4.340 0.000 0.000 0.232 149 R C 1.507 177.838 176.300 0.051 0.000 1.126 149 R CA 1.336 57.459 56.100 0.038 0.000 0.963 149 R CB -0.376 29.939 30.300 0.025 0.000 0.858 149 R HN 0.648 nan 8.270 nan 0.000 0.435 150 E N -0.798 119.438 120.200 0.059 0.000 2.451 150 E HA -0.057 4.293 4.350 0.000 0.000 0.256 150 E C 0.387 177.075 176.600 0.147 0.000 1.294 150 E CA 0.640 57.084 56.400 0.075 0.000 1.005 150 E CB 0.185 29.925 29.700 0.067 0.000 0.990 150 E HN 0.234 nan 8.360 nan 0.000 0.505 151 H N -1.537 117.539 119.070 0.011 0.000 5.008 151 H HA -0.287 4.269 4.556 0.000 0.000 0.066 151 H C 1.063 176.398 175.328 0.011 0.000 0.566 151 H CA 2.343 58.398 56.048 0.012 0.000 1.018 151 H CB -1.456 28.310 29.762 0.008 0.000 0.468 151 H HN 0.213 nan 8.280 nan 0.000 0.767 152 V N 1.280 121.187 119.914 -0.013 0.000 2.323 152 V HA -0.137 3.983 4.120 0.000 0.000 0.244 152 V C 2.284 178.341 176.094 -0.062 0.000 1.041 152 V CA 2.279 64.539 62.300 -0.066 0.000 1.025 152 V CB -0.566 31.275 31.823 0.029 0.000 0.656 152 V HN 0.588 nan 8.190 nan 0.000 0.451 153 E N 0.061 120.249 120.200 -0.020 0.000 2.204 153 E HA -0.232 4.118 4.350 0.000 0.000 0.195 153 E C 2.272 178.854 176.600 -0.030 0.000 0.990 153 E CA 0.990 57.380 56.400 -0.016 0.000 0.821 153 E CB -0.134 29.567 29.700 0.002 0.000 0.750 153 E HN 0.593 nan 8.360 nan 0.000 0.477 154 Q N 0.174 119.945 119.800 -0.049 0.000 2.230 154 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 154 Q C 2.190 178.145 176.000 -0.074 0.000 0.963 154 Q CA 0.815 56.587 55.803 -0.052 0.000 0.866 154 Q CB -0.038 28.667 28.738 -0.055 0.000 0.931 154 Q HN 0.431 nan 8.270 nan 0.000 0.452 155 I N 0.285 120.786 120.570 -0.116 0.000 2.277 155 I HA -0.215 3.955 4.170 0.000 0.000 0.243 155 I C 2.107 178.192 176.117 -0.054 0.000 1.094 155 I CA 0.688 61.927 61.300 -0.101 0.000 1.393 155 I CB -0.186 37.733 38.000 -0.135 0.000 1.078 155 I HN 0.111 nan 8.210 nan 0.000 0.417 156 L N 0.630 121.826 121.223 -0.044 0.000 2.131 156 L HA -0.177 4.163 4.340 0.000 0.000 0.210 156 L C 2.745 179.603 176.870 -0.019 0.000 1.092 156 L CA 1.222 56.047 54.840 -0.026 0.000 0.759 156 L CB -0.724 41.324 42.059 -0.019 0.000 0.903 156 L HN 0.219 nan 8.230 nan 0.000 0.435 157 A N -0.131 122.677 122.820 -0.020 0.000 2.014 157 A HA 0.007 4.327 4.320 0.000 0.000 0.218 157 A C 2.422 179.999 177.584 -0.011 0.000 1.163 157 A CA 1.419 53.449 52.037 -0.012 0.000 0.652 157 A CB -0.435 18.558 19.000 -0.010 0.000 0.808 157 A HN 0.378 nan 8.150 nan 0.000 0.449 158 A N -1.139 121.672 122.820 -0.015 0.000 2.132 158 A HA 0.179 4.499 4.320 0.000 0.000 0.213 158 A C 1.246 178.826 177.584 -0.008 0.000 1.154 158 A CA 0.138 52.169 52.037 -0.010 0.000 0.753 158 A CB -0.044 18.950 19.000 -0.010 0.000 0.826 158 A HN 0.637 nan 8.150 nan 0.000 0.469 159 Q N -0.873 118.920 119.800 -0.011 0.000 2.180 159 Q HA 0.615 4.955 4.340 0.000 0.000 0.241 159 Q C 0.026 176.023 176.000 -0.005 0.000 0.970 159 Q CA -0.518 55.280 55.803 -0.009 0.000 0.919 159 Q CB 1.139 29.868 28.738 -0.014 0.000 1.222 159 Q HN 0.356 nan 8.270 nan 0.000 0.482 160 A N 0.834 123.653 122.820 -0.002 0.000 2.406 160 A HA 0.261 4.581 4.320 0.000 0.000 0.243 160 A C 0.327 177.909 177.584 -0.004 0.000 1.082 160 A CA -0.188 51.850 52.037 0.002 0.000 0.786 160 A CB -0.045 18.961 19.000 0.009 0.000 1.029 160 A HN 0.709 nan 8.150 nan 0.000 0.495 161 T N -0.929 113.622 114.554 -0.005 0.000 2.828 161 T HA 0.253 4.603 4.350 0.000 0.000 0.290 161 T C 1.230 175.924 174.700 -0.010 0.000 1.019 161 T CA 0.100 62.196 62.100 -0.007 0.000 1.031 161 T CB 0.644 69.508 68.868 -0.006 0.000 1.001 161 T HN 0.732 nan 8.240 nan 0.000 0.531 162 R N 0.453 120.948 120.500 -0.009 0.000 2.091 162 R HA -0.168 4.173 4.340 0.000 0.000 0.238 162 R C 2.026 178.318 176.300 -0.013 0.000 1.136 162 R CA 2.055 58.150 56.100 -0.009 0.000 0.959 162 R CB -0.357 29.940 30.300 -0.006 0.000 0.856 162 R HN 0.820 nan 8.270 nan 0.000 0.437 163 E N 0.098 120.290 120.200 -0.013 0.000 2.106 163 E HA -0.095 4.255 4.350 0.000 0.000 0.192 163 E C 1.834 178.418 176.600 -0.026 0.000 0.984 163 E CA 1.302 57.691 56.400 -0.017 0.000 0.806 163 E CB -0.179 29.513 29.700 -0.013 0.000 0.750 163 E HN 0.473 nan 8.360 nan 0.000 0.458 164 A N 1.089 123.895 122.820 -0.024 0.000 1.933 164 A HA -0.205 4.115 4.320 0.000 0.000 0.218 164 A C 2.034 179.586 177.584 -0.053 0.000 1.175 164 A CA 1.474 53.491 52.037 -0.033 0.000 0.628 164 A CB -0.326 18.664 19.000 -0.016 0.000 0.814 164 A HN 0.074 nan 8.150 nan 0.000 0.444 165 R N -0.615 119.862 120.500 -0.040 0.000 2.075 165 R HA 0.001 4.341 4.340 0.000 0.000 0.232 165 R C 2.032 178.297 176.300 -0.058 0.000 1.126 165 R CA 1.365 57.436 56.100 -0.047 0.000 0.963 165 R CB -0.527 29.757 30.300 -0.027 0.000 0.858 165 R HN 0.509 nan 8.270 nan 0.000 0.435 166 L N 0.320 121.518 121.223 -0.042 0.000 2.131 166 L HA -0.130 4.210 4.340 0.000 0.000 0.210 166 L C 2.631 179.467 176.870 -0.056 0.000 1.092 166 L CA 1.000 55.818 54.840 -0.037 0.000 0.759 166 L CB -0.595 41.451 42.059 -0.022 0.000 0.903 166 L HN 0.237 nan 8.230 nan 0.000 0.435 167 A N 0.079 122.856 122.820 -0.071 0.000 2.019 167 A HA -0.138 4.183 4.320 0.000 0.000 0.219 167 A C 2.085 179.587 177.584 -0.138 0.000 1.164 167 A CA 1.900 53.884 52.037 -0.088 0.000 0.644 167 A CB -0.600 18.348 19.000 -0.086 0.000 0.805 167 A HN 0.371 nan 8.150 nan 0.000 0.449 168 V N -4.295 115.503 119.914 -0.193 0.000 3.621 168 V HA 0.639 4.759 4.120 0.000 0.000 0.285 168 V C 0.918 176.911 176.094 -0.168 0.000 1.346 168 V CA -0.040 62.087 62.300 -0.288 0.000 1.104 168 V CB -1.001 30.451 31.823 -0.617 0.000 0.913 168 V HN 0.550 nan 8.190 nan 0.000 0.432 169 A N 0.795 123.557 122.820 -0.097 0.000 2.401 169 A HA 0.402 4.722 4.320 0.000 0.000 0.259 169 A C 0.901 178.476 177.584 -0.015 0.000 1.103 169 A CA 0.209 52.220 52.037 -0.043 0.000 0.789 169 A CB 0.236 19.225 19.000 -0.017 0.000 1.035 169 A HN 0.403 nan 8.150 nan 0.000 0.491 170 D N 0.313 120.720 120.400 0.011 0.000 2.259 170 D HA 0.041 4.682 4.640 0.000 0.000 0.216 170 D C -0.338 176.010 176.300 0.081 0.000 0.961 170 D CA 1.128 55.154 54.000 0.044 0.000 0.878 170 D CB 0.303 41.133 40.800 0.050 0.000 1.009 170 D HN 0.632 nan 8.370 nan 0.000 0.490 171 D N 0.155 120.614 120.400 0.100 0.000 2.671 171 D HA 0.388 5.029 4.640 0.000 0.000 0.232 171 D C -0.554 175.803 176.300 0.095 0.000 1.114 171 D CA -0.495 53.579 54.000 0.124 0.000 0.858 171 D CB 3.377 44.305 40.800 0.214 0.000 1.544 171 D HN -0.266 nan 8.370 nan 0.000 0.471 172 V N 1.621 121.583 119.914 0.079 0.000 2.735 172 V HA 0.519 4.639 4.120 0.000 0.000 0.310 172 V C -0.303 175.832 176.094 0.070 0.000 1.061 172 V CA -0.857 61.481 62.300 0.063 0.000 0.913 172 V CB 2.495 34.341 31.823 0.037 0.000 1.005 172 V HN 0.491 nan 8.190 nan 0.000 0.428 173 I N 2.875 123.489 120.570 0.074 0.000 2.478 173 I HA 0.438 4.608 4.170 0.000 0.000 0.287 173 I C -0.702 175.446 176.117 0.051 0.000 1.042 173 I CA -0.335 61.008 61.300 0.071 0.000 1.067 173 I CB 1.538 39.603 38.000 0.110 0.000 1.233 173 I HN 0.723 nan 8.210 nan 0.000 0.431 174 D N 6.372 126.793 120.400 0.035 0.000 2.351 174 D HA 0.054 4.694 4.640 0.000 0.000 0.251 174 D C -0.516 175.799 176.300 0.025 0.000 1.137 174 D CA 0.368 54.383 54.000 0.025 0.000 0.879 174 D CB 0.940 41.750 40.800 0.017 0.000 1.181 174 D HN 0.723 nan 8.370 nan 0.000 0.448 175 N N 3.873 122.587 118.700 0.024 0.000 2.553 175 N HA 0.069 4.810 4.740 0.000 0.000 0.298 175 N C 0.094 175.613 175.510 0.016 0.000 1.596 175 N CA -0.418 52.645 53.050 0.022 0.000 0.910 175 N CB 0.167 38.671 38.487 0.028 0.000 1.336 175 N HN 0.314 nan 8.380 nan 0.000 0.497 176 N N -0.117 118.591 118.700 0.012 0.000 2.395 176 N HA -0.009 4.731 4.740 0.000 0.000 0.175 176 N C 1.476 176.990 175.510 0.008 0.000 1.029 176 N CA 0.294 53.350 53.050 0.009 0.000 0.897 176 N CB 0.202 38.694 38.487 0.008 0.000 0.991 176 N HN 0.305 nan 8.380 nan 0.000 0.441 177 G N 0.689 109.493 108.800 0.007 0.000 2.060 177 G HA2 0.028 3.988 3.960 0.000 0.000 0.260 177 G HA3 0.028 3.988 3.960 0.000 0.000 0.260 177 G C 1.059 175.961 174.900 0.004 0.000 1.494 177 G CA 1.234 46.337 45.100 0.005 0.000 1.033 177 G HN 0.336 nan 8.290 nan 0.000 0.429 178 A N -0.477 122.345 122.820 0.002 0.000 2.013 178 A HA 0.354 4.675 4.320 0.000 0.000 0.204 178 A C -0.702 176.884 177.584 0.003 0.000 1.262 178 A CA 0.587 52.625 52.037 0.002 0.000 0.800 178 A CB -0.689 18.311 19.000 -0.001 0.000 0.909 178 A HN 0.527 nan 8.150 nan 0.000 0.472 179 P HA 0.214 nan 4.420 nan 0.000 0.268 179 P C -0.938 176.359 177.300 -0.005 0.000 1.541 179 P CA -0.102 62.998 63.100 0.000 0.000 1.093 179 P CB 0.809 32.510 31.700 0.002 0.000 1.551 180 D N 2.533 122.930 120.400 -0.005 0.000 2.178 180 D HA -0.088 4.553 4.640 0.000 0.000 0.202 180 D C 1.424 177.717 176.300 -0.012 0.000 0.974 180 D CA 1.212 55.208 54.000 -0.008 0.000 0.841 180 D CB 0.223 41.019 40.800 -0.006 0.000 0.953 180 D HN 0.469 nan 8.370 nan 0.000 0.478 181 A N -0.192 122.622 122.820 -0.011 0.000 2.431 181 A HA 0.227 4.547 4.320 0.000 0.000 0.239 181 A C 1.969 179.540 177.584 -0.021 0.000 1.230 181 A CA -0.347 51.681 52.037 -0.015 0.000 0.928 181 A CB 0.073 19.066 19.000 -0.011 0.000 1.006 181 A HN 0.038 nan 8.150 nan 0.000 0.520 182 I N -0.021 120.537 120.570 -0.019 0.000 2.163 182 I HA -0.313 3.857 4.170 0.000 0.000 0.243 182 I C 2.953 179.034 176.117 -0.060 0.000 1.085 182 I CA 1.355 62.639 61.300 -0.026 0.000 1.347 182 I CB -0.228 37.765 38.000 -0.012 0.000 1.044 182 I HN 0.408 nan 8.210 nan 0.000 0.408 183 A N 0.172 122.956 122.820 -0.060 0.000 1.908 183 A HA -0.226 4.094 4.320 0.000 0.000 0.218 183 A C 2.470 180.001 177.584 -0.089 0.000 1.181 183 A CA 2.406 54.393 52.037 -0.084 0.000 0.627 183 A CB -0.735 18.228 19.000 -0.061 0.000 0.818 183 A HN 0.435 nan 8.150 nan 0.000 0.445 184 S N 0.114 115.777 115.700 -0.061 0.000 2.355 184 S HA -0.132 4.338 4.470 0.000 0.000 0.222 184 S C 1.635 176.199 174.600 -0.060 0.000 1.031 184 S CA 1.240 59.409 58.200 -0.053 0.000 0.993 184 S CB -0.435 62.744 63.200 -0.035 0.000 0.859 184 S HN 0.605 nan 8.310 nan 0.000 0.453 185 D N 1.263 121.630 120.400 -0.054 0.000 2.117 185 D HA -0.061 4.579 4.640 0.000 0.000 0.197 185 D C 2.072 178.322 176.300 -0.084 0.000 0.987 185 D CA 0.830 54.802 54.000 -0.046 0.000 0.829 185 D CB -0.459 40.331 40.800 -0.018 0.000 0.961 185 D HN 0.189 nan 8.370 nan 0.000 0.460 186 V N 1.546 121.365 119.914 -0.158 0.000 2.407 186 V HA -0.224 3.897 4.120 0.000 0.000 0.248 186 V C 2.558 178.468 176.094 -0.307 0.000 1.055 186 V CA 1.667 63.747 62.300 -0.366 0.000 1.049 186 V CB -0.728 30.750 31.823 -0.576 0.000 0.662 186 V HN 0.170 nan 8.190 nan 0.000 0.455 187 A N -0.181 122.532 122.820 -0.179 0.000 1.908 187 A HA -0.251 4.069 4.320 0.000 0.000 0.218 187 A C 2.383 179.955 177.584 -0.021 0.000 1.181 187 A CA 1.971 53.964 52.037 -0.074 0.000 0.627 187 A CB -0.494 18.475 19.000 -0.053 0.000 0.818 187 A HN 0.494 nan 8.150 nan 0.000 0.445 188 R N -0.719 119.749 120.500 -0.054 0.000 2.075 188 R HA -0.015 4.325 4.340 0.000 0.000 0.232 188 R C 2.092 178.340 176.300 -0.086 0.000 1.126 188 R CA 1.448 57.516 56.100 -0.052 0.000 0.963 188 R CB -0.450 29.819 30.300 -0.052 0.000 0.858 188 R HN 0.536 nan 8.270 nan 0.000 0.435 189 L N -0.933 120.209 121.223 -0.134 0.000 2.046 189 L HA -0.220 4.120 4.340 0.000 0.000 0.208 189 L C 2.506 179.102 176.870 -0.456 0.000 1.077 189 L CA 1.515 56.133 54.840 -0.371 0.000 0.747 189 L CB -0.611 41.318 42.059 -0.217 0.000 0.896 189 L HN 0.284 nan 8.230 nan 0.000 0.432 190 H N 0.306 119.296 119.070 -0.132 0.000 2.353 190 H HA -0.193 4.363 4.556 0.000 0.000 0.298 190 H C 2.110 177.504 175.328 0.109 0.000 1.103 190 H CA 1.654 57.798 56.048 0.159 0.000 1.293 190 H CB -0.009 29.837 29.762 0.139 0.000 1.372 190 H HN 0.297 nan 8.280 nan 0.000 0.501 191 A N -0.384 122.420 122.820 -0.026 0.000 1.902 191 A HA -0.239 4.081 4.320 0.000 0.000 0.217 191 A C 2.395 179.970 177.584 -0.016 0.000 1.181 191 A CA 1.872 53.873 52.037 -0.059 0.000 0.623 191 A CB -1.118 17.875 19.000 -0.012 0.000 0.818 191 A HN 0.794 nan 8.150 nan 0.000 0.443 192 H N -2.524 116.448 119.070 -0.164 0.000 2.363 192 H HA -0.147 4.409 4.556 0.000 0.000 0.301 192 H C 1.876 177.170 175.328 -0.057 0.000 1.074 192 H CA 1.458 57.434 56.048 -0.120 0.000 1.354 192 H CB -0.001 29.678 29.762 -0.139 0.000 1.397 192 H HN 0.545 nan 8.280 nan 0.000 0.516 193 Y N 0.790 120.974 120.300 -0.193 0.000 2.274 193 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 193 Y C 2.650 178.301 175.900 -0.416 0.000 1.145 193 Y CA 0.533 58.329 58.100 -0.506 0.000 1.203 193 Y CB -0.773 37.137 38.460 -0.917 0.000 0.984 193 Y HN 0.237 nan 8.280 nan 0.000 0.533 194 L N -0.277 120.918 121.223 -0.046 0.000 2.046 194 L HA -0.267 4.073 4.340 0.000 0.000 0.208 194 L C 2.634 179.474 176.870 -0.051 0.000 1.077 194 L CA 1.824 56.663 54.840 -0.001 0.000 0.747 194 L CB -0.611 41.401 42.059 -0.078 0.000 0.896 194 L HN 0.252 nan 8.230 nan 0.000 0.432 195 Q N 0.559 120.331 119.800 -0.047 0.000 2.020 195 Q HA -0.217 4.124 4.340 0.000 0.000 0.202 195 Q C 2.388 178.326 176.000 -0.103 0.000 0.982 195 Q CA 1.591 57.379 55.803 -0.025 0.000 0.838 195 Q CB -0.092 28.683 28.738 0.062 0.000 0.899 195 Q HN 0.484 nan 8.270 nan 0.000 0.423 196 L N 0.339 121.421 121.223 -0.234 0.000 2.042 196 L HA -0.179 4.161 4.340 0.000 0.000 0.210 196 L C 2.625 179.122 176.870 -0.622 0.000 1.076 196 L CA 1.159 55.748 54.840 -0.419 0.000 0.749 196 L CB -0.603 41.101 42.059 -0.592 0.000 0.893 196 L HN 0.331 nan 8.230 nan 0.000 0.432 197 A N -0.092 122.280 122.820 -0.747 0.000 1.969 197 A HA -0.176 4.144 4.320 0.000 0.000 0.218 197 A C 2.493 180.103 177.584 0.042 0.000 1.169 197 A CA 1.695 53.419 52.037 -0.521 0.000 0.635 197 A CB -0.586 18.267 19.000 -0.245 0.000 0.810 197 A HN 0.519 nan 8.150 nan 0.000 0.445 198 S N 0.149 115.851 115.700 0.002 0.000 2.453 198 S HA -0.186 4.284 4.470 0.000 0.000 0.231 198 S C 1.718 176.352 174.600 0.057 0.000 1.005 198 S CA 1.145 59.379 58.200 0.055 0.000 0.949 198 S CB -0.387 62.829 63.200 0.027 0.000 0.774 198 S HN 0.838 nan 8.310 nan 0.000 0.510 199 Q N 0.111 119.944 119.800 0.054 0.000 2.281 199 Q HA 0.254 4.595 4.340 0.000 0.000 0.215 199 Q C 1.719 177.769 176.000 0.082 0.000 0.867 199 Q CA -0.062 55.768 55.803 0.046 0.000 0.940 199 Q CB -0.718 28.038 28.738 0.029 0.000 1.111 199 Q HN 0.667 nan 8.270 nan 0.000 0.513 200 F N 0.464 120.380 119.950 -0.057 0.000 2.202 200 F HA -0.096 4.431 4.527 0.000 0.000 0.301 200 F C 1.544 177.366 175.800 0.036 0.000 1.082 200 F CA 0.762 58.768 58.000 0.010 0.000 1.313 200 F CB -0.320 38.729 39.000 0.082 0.000 1.024 200 F HN -0.135 nan 8.300 nan 0.000 0.495 201 V N 0.085 119.557 119.914 -0.736 0.000 2.427 201 V HA -0.213 3.907 4.120 0.000 0.000 0.248 201 V C 2.195 178.128 176.094 -0.268 0.000 1.051 201 V CA 2.132 64.038 62.300 -0.658 0.000 1.048 201 V CB -0.598 30.887 31.823 -0.563 0.000 0.666 201 V HN 0.496 nan 8.190 nan 0.000 0.456 202 S N -1.912 113.691 115.700 -0.162 0.000 2.524 202 S HA 0.083 4.553 4.470 0.000 0.000 0.215 202 S C 0.929 175.504 174.600 -0.041 0.000 0.986 202 S CA -0.202 57.948 58.200 -0.084 0.000 0.911 202 S CB -0.002 63.160 63.200 -0.063 0.000 0.805 202 S HN 0.642 nan 8.310 nan 0.000 0.501 203 Q N 2.198 121.986 119.800 -0.020 0.000 2.242 203 Q HA -0.011 4.329 4.340 0.000 0.000 0.284 203 Q C 0.710 176.718 176.000 0.012 0.000 1.130 203 Q CA 0.344 56.155 55.803 0.012 0.000 0.940 203 Q CB 0.311 29.076 28.738 0.046 0.000 1.146 203 Q HN 0.385 nan 8.270 nan 0.000 0.388 204 E N 3.221 123.426 120.200 0.008 0.000 2.107 204 E HA -0.091 4.259 4.350 0.000 0.000 0.191 204 E C -0.281 176.329 176.600 0.017 0.000 0.982 204 E CA 1.005 57.410 56.400 0.008 0.000 0.809 204 E CB 0.347 30.050 29.700 0.004 0.000 0.756 204 E HN 0.441 nan 8.360 nan 0.000 0.459 205 K N 1.089 121.502 120.400 0.022 0.000 2.324 205 K HA 0.322 4.642 4.320 0.000 0.000 0.253 205 K C -2.477 174.145 176.600 0.037 0.000 0.932 205 K CA -1.853 54.450 56.287 0.027 0.000 0.799 205 K CB 1.925 34.438 32.500 0.022 0.000 1.154 205 K HN -0.153 nan 8.250 nan 0.000 0.425 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.131 63.100 0.052 0.000 0.800 206 P CB 0.000 31.729 31.700 0.049 0.000 0.726