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 3kym_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVER 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 0.000 176.638 176.600 0.064 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N 1.772 121.728 119.914 0.070 0.000 2.470 2 V HA 0.204 4.324 4.120 0.001 0.000 0.276 2 V C 0.169 176.317 176.094 0.090 0.000 1.040 2 V CA 0.782 63.146 62.300 0.106 0.000 1.008 2 V CB 1.155 32.998 31.823 0.033 0.000 0.990 2 V HN 0.315 nan 8.190 nan 0.000 0.477 3 Q N 3.980 123.867 119.800 0.145 0.000 2.472 3 Q HA 0.591 4.932 4.340 0.001 0.000 0.281 3 Q C -1.967 174.107 176.000 0.123 0.000 0.997 3 Q CA -0.793 55.069 55.803 0.100 0.000 0.828 3 Q CB 2.536 31.311 28.738 0.061 0.000 1.443 3 Q HN 0.630 nan 8.270 nan 0.000 0.390 4 L N 3.308 124.580 121.223 0.081 0.000 2.372 4 L HA 0.516 4.857 4.340 0.001 0.000 0.274 4 L C -1.263 175.625 176.870 0.030 0.000 0.988 4 L CA -0.452 54.413 54.840 0.042 0.000 0.833 4 L CB 1.451 43.527 42.059 0.027 0.000 1.236 4 L HN 0.424 nan 8.230 nan 0.000 0.410 5 L N 4.622 125.847 121.223 0.003 0.000 2.296 5 L HA 0.472 4.812 4.340 0.001 0.000 0.286 5 L C 0.074 176.959 176.870 0.024 0.000 1.023 5 L CA -0.298 54.553 54.840 0.018 0.000 0.812 5 L CB 1.359 43.421 42.059 0.005 0.000 1.223 5 L HN 0.545 nan 8.230 nan 0.000 0.421 6 E N 2.538 122.776 120.200 0.063 0.000 2.235 6 E HA 0.821 5.172 4.350 0.001 0.000 0.265 6 E C -1.089 175.565 176.600 0.090 0.000 0.940 6 E CA -0.726 55.740 56.400 0.110 0.000 0.819 6 E CB 2.290 32.115 29.700 0.209 0.000 1.206 6 E HN 0.461 nan 8.360 nan 0.000 0.409 7 S N -1.193 114.565 115.700 0.098 0.000 2.615 7 S HA 0.680 5.150 4.470 0.001 0.000 0.269 7 S C 0.500 175.119 174.600 0.032 0.000 1.161 7 S CA -0.352 57.878 58.200 0.050 0.000 0.817 7 S CB 1.230 64.450 63.200 0.034 0.000 1.131 7 S HN 1.292 nan 8.310 nan 0.000 0.467 8 G N -0.448 108.350 108.800 -0.003 0.000 2.179 8 G HA2 0.066 4.027 3.960 0.001 0.000 0.220 8 G HA3 0.066 4.027 3.960 0.001 0.000 0.220 8 G C 0.600 175.461 174.900 -0.065 0.000 0.990 8 G CA 0.030 45.108 45.100 -0.035 0.000 0.646 8 G HN 1.548 nan 8.290 nan 0.000 0.517 9 G N -0.283 108.486 108.800 -0.052 0.000 2.569 9 G HA2 0.760 4.721 3.960 0.001 0.000 0.249 9 G HA3 0.760 4.721 3.960 0.001 0.000 0.249 9 G C 0.550 175.420 174.900 -0.049 0.000 1.216 9 G CA 0.799 45.863 45.100 -0.060 0.000 0.845 9 G HN 1.674 nan 8.290 nan 0.000 0.568 10 G N -0.702 108.071 108.800 -0.044 0.000 2.317 10 G HA2 0.460 4.421 3.960 0.001 0.000 0.293 10 G HA3 0.460 4.421 3.960 0.001 0.000 0.293 10 G C -1.558 173.333 174.900 -0.015 0.000 1.287 10 G CA -0.816 44.264 45.100 -0.033 0.000 0.850 10 G HN 1.078 nan 8.290 nan 0.000 0.515 11 L N 0.994 122.218 121.223 0.002 0.000 2.410 11 L HA 0.643 4.984 4.340 0.001 0.000 0.273 11 L C 0.403 177.299 176.870 0.043 0.000 1.144 11 L CA -0.348 54.519 54.840 0.046 0.000 0.863 11 L CB 0.740 42.851 42.059 0.086 0.000 1.140 11 L HN 1.104 nan 8.230 nan 0.000 0.463 12 V N 2.654 122.600 119.914 0.053 0.000 2.925 12 V HA 0.570 4.691 4.120 0.001 0.000 0.311 12 V C -0.723 175.405 176.094 0.057 0.000 1.104 12 V CA -1.033 61.288 62.300 0.035 0.000 0.954 12 V CB 1.716 33.535 31.823 -0.006 0.000 1.022 12 V HN 0.742 nan 8.190 nan 0.000 0.427 13 Q N 2.210 122.036 119.800 0.042 0.000 2.288 13 Q HA 0.411 4.752 4.340 0.001 0.000 0.254 13 Q C -2.621 173.400 176.000 0.036 0.000 0.932 13 Q CA -1.864 53.965 55.803 0.044 0.000 0.902 13 Q CB 0.980 29.736 28.738 0.029 0.000 1.203 13 Q HN 0.523 nan 8.270 nan 0.000 0.415 14 P HA -0.066 nan 4.420 nan 0.000 0.261 14 P C 0.689 178.004 177.300 0.025 0.000 1.183 14 P CA 1.083 64.206 63.100 0.038 0.000 0.761 14 P CB 0.253 31.975 31.700 0.037 0.000 0.785 15 G N 1.695 110.509 108.800 0.024 0.000 2.231 15 G HA2 -0.106 3.854 3.960 0.001 0.000 0.206 15 G HA3 -0.106 3.854 3.960 0.001 0.000 0.206 15 G C 0.532 175.434 174.900 0.003 0.000 0.996 15 G CA -0.163 44.945 45.100 0.013 0.000 0.645 15 G HN 0.863 nan 8.290 nan 0.000 0.498 16 G N -0.360 108.440 108.800 0.000 0.000 2.509 16 G HA2 0.581 4.542 3.960 0.001 0.000 0.269 16 G HA3 0.581 4.542 3.960 0.001 0.000 0.269 16 G C -0.213 174.664 174.900 -0.038 0.000 1.416 16 G CA 0.515 45.605 45.100 -0.017 0.000 1.052 16 G HN 1.015 nan 8.290 nan 0.000 0.542 17 S N -0.404 115.259 115.700 -0.063 0.000 2.775 17 S HA 0.372 4.842 4.470 0.001 0.000 0.277 17 S C -0.668 173.852 174.600 -0.133 0.000 1.156 17 S CA -0.398 57.741 58.200 -0.102 0.000 1.081 17 S CB 0.900 64.044 63.200 -0.092 0.000 1.054 17 S HN 0.412 nan 8.310 nan 0.000 0.482 18 L N 2.980 124.089 121.223 -0.190 0.000 2.307 18 L HA 0.563 4.904 4.340 0.001 0.000 0.282 18 L C 0.308 177.012 176.870 -0.276 0.000 1.051 18 L CA -0.690 54.019 54.840 -0.217 0.000 0.804 18 L CB 1.373 43.285 42.059 -0.246 0.000 1.197 18 L HN 0.481 nan 8.230 nan 0.000 0.431 19 R N 3.486 123.851 120.500 -0.225 0.000 2.295 19 R HA 0.560 4.900 4.340 0.001 0.000 0.324 19 R C -1.191 174.987 176.300 -0.202 0.000 0.968 19 R CA -0.416 55.546 56.100 -0.229 0.000 0.837 19 R CB 0.870 31.054 30.300 -0.192 0.000 1.133 19 R HN 0.555 nan 8.270 nan 0.000 0.450 20 L N 2.409 123.479 121.223 -0.255 0.000 2.343 20 L HA 0.494 4.835 4.340 0.001 0.000 0.275 20 L C -0.237 176.694 176.870 0.101 0.000 1.056 20 L CA -0.649 54.069 54.840 -0.204 0.000 0.804 20 L CB 2.081 43.784 42.059 -0.595 0.000 1.203 20 L HN 0.664 nan 8.230 nan 0.000 0.440 21 S N 0.842 116.674 115.700 0.220 0.000 2.538 21 S HA 0.458 4.929 4.470 0.001 0.000 0.288 21 S C -1.263 173.507 174.600 0.283 0.000 1.108 21 S CA -0.564 57.822 58.200 0.311 0.000 0.971 21 S CB 1.808 65.142 63.200 0.223 0.000 1.041 21 S HN 0.717 nan 8.310 nan 0.000 0.483 22 c N 3.648 122.347 118.600 0.166 0.000 2.442 22 c HA 0.859 5.429 4.570 0.001 0.000 0.335 22 c C -0.069 173.924 174.090 -0.162 0.000 1.134 22 c CA -0.529 55.803 56.329 0.005 0.000 1.344 22 c CB -0.757 41.671 42.510 -0.136 0.000 1.956 22 c HN 0.942 nan 8.230 nan 0.000 0.438 23 A N 4.931 127.663 122.820 -0.145 0.000 2.260 23 A HA 0.756 5.077 4.320 0.001 0.000 0.312 23 A C 0.484 177.919 177.584 -0.247 0.000 1.321 23 A CA 0.185 52.084 52.037 -0.231 0.000 0.928 23 A CB 0.314 19.226 19.000 -0.146 0.000 1.158 23 A HN 1.983 nan 8.150 nan 0.000 0.542 24 A N 3.010 125.568 122.820 -0.436 0.000 2.366 24 A HA 0.654 4.974 4.320 0.001 0.000 0.272 24 A C 0.528 177.908 177.584 -0.341 0.000 1.135 24 A CA 0.274 52.086 52.037 -0.376 0.000 0.804 24 A CB 0.018 18.629 19.000 -0.648 0.000 1.064 24 A HN 1.864 nan 8.150 nan 0.000 0.499 25 S N 1.066 116.675 115.700 -0.151 0.000 2.540 25 S HA 0.746 5.216 4.470 0.001 0.000 0.275 25 S C 0.308 174.938 174.600 0.051 0.000 1.123 25 S CA 0.083 58.215 58.200 -0.112 0.000 0.907 25 S CB 1.442 64.600 63.200 -0.070 0.000 1.081 25 S HN 2.525 nan 8.310 nan 0.000 0.476 26 G N 0.745 109.569 108.800 0.040 0.000 2.184 26 G HA2 0.027 3.988 3.960 0.001 0.000 0.206 26 G HA3 0.027 3.988 3.960 0.001 0.000 0.206 26 G C -0.277 174.803 174.900 0.300 0.000 0.995 26 G CA 0.235 45.436 45.100 0.167 0.000 0.651 26 G HN 2.026 nan 8.290 nan 0.000 0.511 27 F N -2.166 117.798 119.950 0.025 0.000 2.807 27 F HA 0.666 5.194 4.527 0.001 0.000 0.316 27 F C -0.134 175.745 175.800 0.131 0.000 1.162 27 F CA -0.810 57.229 58.000 0.065 0.000 0.910 27 F CB 0.380 39.392 39.000 0.021 0.000 1.314 27 F HN 0.003 nan 8.300 nan 0.000 0.454 28 T N 3.111 117.840 114.554 0.291 0.000 3.462 28 T HA 0.050 4.401 4.350 0.001 0.000 0.257 28 T C 0.934 175.786 174.700 0.253 0.000 1.015 28 T CA 0.203 62.410 62.100 0.178 0.000 1.135 28 T CB -0.992 67.967 68.868 0.152 0.000 1.061 28 T HN 0.602 nan 8.240 nan 0.000 0.772 29 F N 2.926 122.734 119.950 -0.237 0.000 2.147 29 F HA -0.277 4.250 4.527 0.001 0.000 0.301 29 F C 2.372 178.193 175.800 0.035 0.000 1.084 29 F CA 1.715 59.589 58.000 -0.209 0.000 1.268 29 F CB -0.017 38.750 39.000 -0.388 0.000 1.009 29 F HN 0.548 nan 8.300 nan 0.000 0.486 30 S N -0.140 115.471 115.700 -0.149 0.000 2.561 30 S HA -0.030 4.440 4.470 0.001 0.000 0.225 30 S C 1.425 175.875 174.600 -0.249 0.000 0.977 30 S CA 0.868 58.910 58.200 -0.265 0.000 0.926 30 S CB -0.924 62.200 63.200 -0.128 0.000 0.769 30 S HN 0.547 nan 8.310 nan 0.000 0.533 31 I N -1.007 119.427 120.570 -0.226 0.000 3.728 31 I HA 0.251 4.422 4.170 0.001 0.000 0.307 31 I C -0.216 175.586 176.117 -0.525 0.000 1.276 31 I CA -0.165 60.903 61.300 -0.387 0.000 1.285 31 I CB -0.199 37.483 38.000 -0.530 0.000 1.038 31 I HN 0.146 nan 8.210 nan 0.000 0.445 32 Y N 3.228 123.415 120.300 -0.189 0.000 2.320 32 Y HA 0.388 4.938 4.550 0.001 0.000 0.334 32 Y C -2.148 173.567 175.900 -0.307 0.000 1.055 32 Y CA -2.872 55.118 58.100 -0.183 0.000 1.143 32 Y CB 0.600 39.032 38.460 -0.046 0.000 1.193 32 Y HN -0.157 nan 8.280 nan 0.000 0.477 33 P HA 0.200 nan 4.420 nan 0.000 0.274 33 P C -0.669 176.445 177.300 -0.310 0.000 1.237 33 P CA -0.082 62.807 63.100 -0.353 0.000 0.793 33 P CB 1.055 32.606 31.700 -0.248 0.000 0.977 34 M N 0.885 120.162 119.600 -0.540 0.000 2.631 34 M HA 0.515 4.995 4.480 0.001 0.000 0.288 34 M C -0.768 175.245 176.300 -0.478 0.000 1.260 34 M CA -0.538 54.554 55.300 -0.345 0.000 0.842 34 M CB 1.477 33.927 32.600 -0.249 0.000 1.743 34 M HN 0.237 nan 8.290 nan 0.000 0.461 35 F N -0.669 119.155 119.950 -0.211 0.000 2.613 35 F HA 0.616 5.144 4.527 0.001 0.000 0.314 35 F C -1.363 174.293 175.800 -0.241 0.000 1.075 35 F CA -0.358 57.607 58.000 -0.057 0.000 0.945 35 F CB 1.884 40.836 39.000 -0.079 0.000 1.310 35 F HN 0.476 nan 8.300 nan 0.000 0.467 36 W N 1.908 123.437 121.300 0.382 0.000 2.702 36 W HA 0.782 5.442 4.660 0.001 0.000 0.331 36 W C -1.472 175.234 176.519 0.311 0.000 1.049 36 W CA -0.792 56.724 57.345 0.286 0.000 1.230 36 W CB 1.920 31.559 29.460 0.297 0.000 1.408 36 W HN 0.181 nan 8.180 nan 0.000 0.492 37 V N 3.335 123.536 119.914 0.478 0.000 2.876 37 V HA 0.676 4.796 4.120 0.001 0.000 0.312 37 V C -0.348 175.987 176.094 0.401 0.000 1.085 37 V CA -1.451 61.074 62.300 0.375 0.000 0.945 37 V CB 1.841 33.782 31.823 0.197 0.000 1.017 37 V HN 0.596 nan 8.190 nan 0.000 0.428 38 R N 2.384 123.018 120.500 0.223 0.000 2.795 38 R HA 0.773 5.114 4.340 0.001 0.000 0.275 38 R C -1.259 175.090 176.300 0.082 0.000 0.981 38 R CA -0.864 55.215 56.100 -0.036 0.000 0.917 38 R CB 2.524 32.483 30.300 -0.567 0.000 1.202 38 R HN 0.721 nan 8.270 nan 0.000 0.469 39 Q N 2.318 122.167 119.800 0.083 0.000 2.337 39 Q HA 0.419 4.759 4.340 0.001 0.000 0.264 39 Q C -1.011 175.021 176.000 0.055 0.000 1.007 39 Q CA -0.549 55.328 55.803 0.123 0.000 0.727 39 Q CB 2.000 30.882 28.738 0.239 0.000 1.256 39 Q HN 0.855 nan 8.270 nan 0.000 0.467 40 A N 5.188 128.029 122.820 0.035 0.000 2.547 40 A HA 0.224 4.545 4.320 0.001 0.000 0.233 40 A C -2.062 175.563 177.584 0.068 0.000 1.067 40 A CA -0.716 51.348 52.037 0.045 0.000 0.763 40 A CB -0.387 18.643 19.000 0.049 0.000 1.007 40 A HN 0.636 nan 8.150 nan 0.000 0.506 41 P HA 0.036 nan 4.420 nan 0.000 0.255 41 P C 1.044 178.392 177.300 0.079 0.000 1.173 41 P CA 1.767 64.918 63.100 0.085 0.000 0.780 41 P CB -0.062 31.697 31.700 0.098 0.000 0.758 42 G N 2.762 111.609 108.800 0.078 0.000 2.284 42 G HA2 -0.306 3.655 3.960 0.001 0.000 0.261 42 G HA3 -0.306 3.655 3.960 0.001 0.000 0.261 42 G C 0.575 175.513 174.900 0.063 0.000 0.997 42 G CA 0.837 45.978 45.100 0.069 0.000 0.621 42 G HN 0.491 nan 8.290 nan 0.000 0.534 43 K N 0.448 120.887 120.400 0.065 0.000 2.617 43 K HA 0.644 4.964 4.320 0.001 0.000 0.298 43 K C 1.216 177.855 176.600 0.065 0.000 0.984 43 K CA 0.353 56.676 56.287 0.060 0.000 1.299 43 K CB -0.438 32.096 32.500 0.057 0.000 1.608 43 K HN 0.498 nan 8.250 nan 0.000 0.730 44 G N 0.514 109.354 108.800 0.067 0.000 2.395 44 G HA2 0.382 4.342 3.960 0.001 0.000 0.283 44 G HA3 0.382 4.342 3.960 0.001 0.000 0.283 44 G C -0.586 174.373 174.900 0.099 0.000 1.178 44 G CA -0.534 44.611 45.100 0.076 0.000 0.837 44 G HN 0.280 nan 8.290 nan 0.000 0.518 45 L N 1.280 122.571 121.223 0.113 0.000 2.453 45 L HA 0.262 4.602 4.340 0.001 0.000 0.272 45 L C 0.663 177.646 176.870 0.190 0.000 1.182 45 L CA 0.474 55.410 54.840 0.160 0.000 0.858 45 L CB 0.718 42.878 42.059 0.168 0.000 1.120 45 L HN 0.494 nan 8.230 nan 0.000 0.474 46 E N 2.883 123.214 120.200 0.218 0.000 2.291 46 E HA 0.092 4.443 4.350 0.001 0.000 0.276 46 E C -1.687 175.097 176.600 0.308 0.000 0.896 46 E CA -0.786 55.754 56.400 0.234 0.000 0.774 46 E CB 1.446 31.232 29.700 0.143 0.000 1.227 46 E HN 0.473 nan 8.360 nan 0.000 0.413 47 W N 5.816 127.241 121.300 0.208 0.000 2.190 47 W HA 0.254 4.915 4.660 0.001 0.000 0.330 47 W C -0.456 176.241 176.519 0.297 0.000 1.299 47 W CA -0.034 57.476 57.345 0.275 0.000 1.215 47 W CB 0.816 30.462 29.460 0.309 0.000 1.147 47 W HN 0.307 nan 8.180 nan 0.000 0.563 48 V N 3.366 123.103 119.914 -0.295 0.000 2.721 48 V HA 0.193 4.313 4.120 0.001 0.000 0.236 48 V C 0.359 176.130 176.094 -0.538 0.000 1.116 48 V CA 0.968 63.081 62.300 -0.312 0.000 1.148 48 V CB -0.001 31.990 31.823 0.281 0.000 0.886 48 V HN 0.612 nan 8.190 nan 0.000 0.490 49 S N -1.837 113.907 115.700 0.074 0.000 2.543 49 S HA 0.509 4.979 4.470 0.001 0.000 0.274 49 S C -2.702 172.342 174.600 0.740 0.000 1.149 49 S CA -0.560 57.860 58.200 0.367 0.000 0.866 49 S CB 1.636 65.016 63.200 0.299 0.000 1.111 49 S HN 0.330 nan 8.310 nan 0.000 0.457 50 W N 5.358 126.833 121.300 0.292 0.000 2.883 50 W HA 0.796 5.456 4.660 0.001 0.000 0.335 50 W C -1.596 174.820 176.519 -0.172 0.000 1.083 50 W CA -0.507 56.775 57.345 -0.105 0.000 1.233 50 W CB 0.953 30.365 29.460 -0.079 0.000 1.412 50 W HN 0.749 nan 8.180 nan 0.000 0.490 51 I N 3.826 123.741 120.570 -1.091 0.000 3.067 51 I HA 0.854 5.024 4.170 0.001 0.000 0.312 51 I C 0.059 175.096 176.117 -1.800 0.000 1.073 51 I CA -1.107 59.537 61.300 -1.093 0.000 1.016 51 I CB 2.042 39.730 38.000 -0.519 0.000 1.227 51 I HN 0.595 nan 8.210 nan 0.000 0.456 52 G N 3.561 111.635 108.800 -1.210 0.000 2.452 52 G HA2 0.462 4.422 3.960 0.001 0.000 0.324 52 G HA3 0.462 4.422 3.960 0.001 0.000 0.324 52 G C -2.388 172.231 174.900 -0.467 0.000 1.214 52 G CA -1.363 43.227 45.100 -0.849 0.000 0.947 52 G HN 0.408 nan 8.290 nan 0.000 0.478 53 P HA -0.341 nan 4.420 nan 0.000 0.224 53 P C 2.379 179.513 177.300 -0.277 0.000 1.153 53 P CA 2.666 65.566 63.100 -0.333 0.000 0.947 53 P CB 0.239 31.783 31.700 -0.261 0.000 0.790 54 S N -1.586 113.994 115.700 -0.199 0.000 2.370 54 S HA -0.050 4.421 4.470 0.001 0.000 0.226 54 S C 1.620 176.142 174.600 -0.131 0.000 1.033 54 S CA 1.861 59.978 58.200 -0.138 0.000 1.011 54 S CB -1.413 61.731 63.200 -0.093 0.000 0.852 54 S HN 0.414 nan 8.310 nan 0.000 0.457 55 G N -0.300 108.402 108.800 -0.164 0.000 2.140 55 G HA2 -0.079 3.881 3.960 0.001 0.000 0.211 55 G HA3 -0.079 3.881 3.960 0.001 0.000 0.211 55 G C 0.389 175.248 174.900 -0.067 0.000 1.013 55 G CA 0.073 45.096 45.100 -0.129 0.000 0.705 55 G HN 1.284 nan 8.290 nan 0.000 0.508 56 G N -0.701 108.060 108.800 -0.064 0.000 4.125 56 G HA2 0.566 4.527 3.960 0.001 0.000 0.301 56 G HA3 0.566 4.527 3.960 0.001 0.000 0.301 56 G C 0.588 175.490 174.900 0.003 0.000 1.273 56 G CA 0.512 45.603 45.100 -0.016 0.000 1.095 56 G HN 0.402 nan 8.290 nan 0.000 0.582 57 I N -0.225 120.338 120.570 -0.012 0.000 2.966 57 I HA 0.286 4.456 4.170 0.001 0.000 0.295 57 I C 0.260 176.425 176.117 0.079 0.000 0.731 57 I CA 1.702 63.024 61.300 0.035 0.000 2.803 57 I CB 0.545 38.539 38.000 -0.010 0.000 1.575 57 I HN 0.479 nan 8.210 nan 0.000 0.508 58 T N 1.883 116.437 114.554 -0.000 0.000 0.600 58 T HA -0.136 4.214 4.350 0.001 0.000 0.767 58 T C -0.679 174.104 174.700 0.139 0.000 0.991 58 T CA 0.337 62.442 62.100 0.009 0.000 4.044 58 T CB -1.443 67.495 68.868 0.117 0.000 2.284 58 T HN 0.552 nan 8.240 nan 0.000 0.395 59 K N 2.064 122.539 120.400 0.125 0.000 2.400 59 K HA 0.777 5.097 4.320 0.001 0.000 0.246 59 K C -1.279 175.297 176.600 -0.040 0.000 0.995 59 K CA -1.029 55.416 56.287 0.264 0.000 0.840 59 K CB 1.669 34.485 32.500 0.526 0.000 1.293 59 K HN 0.622 nan 8.250 nan 0.000 0.445 60 Y N -0.465 120.105 120.300 0.450 0.000 2.482 60 Y HA 0.326 4.877 4.550 0.001 0.000 0.334 60 Y C -0.423 175.438 175.900 -0.065 0.000 1.091 60 Y CA -1.005 57.186 58.100 0.153 0.000 1.027 60 Y CB 1.929 40.447 38.460 0.098 0.000 1.306 60 Y HN 0.669 nan 8.280 nan 0.000 0.446 61 A N 2.261 124.749 122.820 -0.553 0.000 2.511 61 A HA 0.106 4.426 4.320 0.001 0.000 0.242 61 A C 1.031 178.549 177.584 -0.110 0.000 1.069 61 A CA 0.168 51.911 52.037 -0.490 0.000 0.763 61 A CB 0.136 18.696 19.000 -0.733 0.000 1.001 61 A HN 0.870 nan 8.150 nan 0.000 0.498 62 D N 2.320 122.728 120.400 0.014 0.000 2.265 62 D HA -0.141 4.500 4.640 0.001 0.000 0.208 62 D C 1.389 177.658 176.300 -0.051 0.000 0.977 62 D CA 1.441 55.449 54.000 0.013 0.000 0.871 62 D CB -0.422 40.408 40.800 0.050 0.000 0.925 62 D HN 0.460 nan 8.370 nan 0.000 0.485 63 S N -0.282 115.367 115.700 -0.084 0.000 2.520 63 S HA -0.058 4.413 4.470 0.001 0.000 0.249 63 S C 1.796 176.266 174.600 -0.217 0.000 0.983 63 S CA 0.467 58.593 58.200 -0.123 0.000 0.958 63 S CB 0.259 63.382 63.200 -0.128 0.000 0.750 63 S HN 0.255 nan 8.310 nan 0.000 0.527 64 V N -0.297 119.468 119.914 -0.248 0.000 3.119 64 V HA 0.062 4.183 4.120 0.001 0.000 0.245 64 V C -0.102 175.830 176.094 -0.270 0.000 1.598 64 V CA -0.184 61.862 62.300 -0.423 0.000 1.116 64 V CB 0.301 31.764 31.823 -0.600 0.000 0.981 64 V HN 0.416 nan 8.190 nan 0.000 0.430 65 K N 1.271 121.584 120.400 -0.146 0.000 2.511 65 K HA 0.410 4.731 4.320 0.001 0.000 0.280 65 K C 0.982 177.494 176.600 -0.147 0.000 1.008 65 K CA 1.043 57.236 56.287 -0.156 0.000 1.050 65 K CB 0.251 32.753 32.500 0.004 0.000 0.889 65 K HN 0.520 nan 8.250 nan 0.000 0.484 66 G N 2.796 111.481 108.800 -0.192 0.000 2.259 66 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 66 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 66 G C 1.036 175.883 174.900 -0.087 0.000 1.001 66 G CA 0.206 45.240 45.100 -0.111 0.000 0.627 66 G HN 0.641 nan 8.290 nan 0.000 0.501 67 R N -0.895 119.558 120.500 -0.079 0.000 2.243 67 R HA 0.421 4.761 4.340 0.001 0.000 0.193 67 R C 0.587 177.001 176.300 0.190 0.000 0.933 67 R CA -0.109 56.020 56.100 0.047 0.000 1.105 67 R CB 0.371 30.724 30.300 0.088 0.000 1.169 67 R HN 0.314 nan 8.270 nan 0.000 0.599 68 F N 0.881 120.710 119.950 -0.202 0.000 2.385 68 F HA 0.279 4.806 4.527 0.001 0.000 0.336 68 F C 0.379 176.055 175.800 -0.208 0.000 1.100 68 F CA -0.491 57.422 58.000 -0.144 0.000 1.116 68 F CB 2.004 40.993 39.000 -0.019 0.000 1.166 68 F HN -0.215 nan 8.300 nan 0.000 0.511 69 T N 5.194 119.807 114.554 0.099 0.000 2.840 69 T HA 0.399 4.750 4.350 0.001 0.000 0.287 69 T C -0.837 174.036 174.700 0.287 0.000 0.991 69 T CA -0.460 61.759 62.100 0.199 0.000 0.964 69 T CB 0.721 69.633 68.868 0.073 0.000 0.954 69 T HN 0.447 nan 8.240 nan 0.000 0.438 70 I N 4.626 125.477 120.570 0.467 0.000 2.385 70 I HA 0.704 4.875 4.170 0.001 0.000 0.294 70 I C -0.324 175.938 176.117 0.241 0.000 0.988 70 I CA 0.002 61.493 61.300 0.318 0.000 1.265 70 I CB 0.975 39.136 38.000 0.268 0.000 1.388 70 I HN 0.770 nan 8.210 nan 0.000 0.480 71 S N 6.813 122.674 115.700 0.267 0.000 2.547 71 S HA 0.677 5.147 4.470 0.001 0.000 0.270 71 S C -1.043 173.714 174.600 0.263 0.000 1.150 71 S CA -1.111 57.233 58.200 0.239 0.000 0.850 71 S CB 1.964 65.315 63.200 0.251 0.000 1.118 71 S HN 0.845 nan 8.310 nan 0.000 0.461 72 R N 0.319 120.917 120.500 0.164 0.000 2.795 72 R HA 0.690 5.031 4.340 0.001 0.000 0.275 72 R C -1.892 174.498 176.300 0.150 0.000 0.981 72 R CA -0.780 55.384 56.100 0.106 0.000 0.917 72 R CB 1.668 32.002 30.300 0.055 0.000 1.202 72 R HN 0.609 nan 8.270 nan 0.000 0.469 73 D N 1.614 122.093 120.400 0.130 0.000 2.404 73 D HA 0.167 4.808 4.640 0.001 0.000 0.267 73 D C -0.167 176.215 176.300 0.138 0.000 1.194 73 D CA -0.365 53.721 54.000 0.142 0.000 0.910 73 D CB 1.065 41.982 40.800 0.196 0.000 1.090 73 D HN 0.515 nan 8.370 nan 0.000 0.511 74 N N 0.299 119.096 118.700 0.162 0.000 2.166 74 N HA -0.140 4.601 4.740 0.001 0.000 0.186 74 N C 1.667 177.263 175.510 0.143 0.000 1.019 74 N CA 0.840 54.037 53.050 0.244 0.000 0.856 74 N CB 0.092 38.625 38.487 0.076 0.000 0.993 74 N HN 0.309 nan 8.380 nan 0.000 0.426 75 S N 0.603 116.342 115.700 0.065 0.000 2.440 75 S HA -0.065 4.406 4.470 0.001 0.000 0.240 75 S C 1.455 176.054 174.600 -0.002 0.000 1.014 75 S CA 1.174 59.390 58.200 0.026 0.000 0.980 75 S CB 0.017 63.228 63.200 0.019 0.000 0.775 75 S HN 0.172 nan 8.310 nan 0.000 0.499 76 K N 0.783 121.172 120.400 -0.018 0.000 2.360 76 K HA 0.289 4.609 4.320 0.001 0.000 0.196 76 K C -0.058 176.418 176.600 -0.206 0.000 1.049 76 K CA 0.030 56.269 56.287 -0.080 0.000 1.049 76 K CB -0.217 32.252 32.500 -0.052 0.000 0.881 76 K HN 0.426 nan 8.250 nan 0.000 0.542 77 N N -0.480 118.061 118.700 -0.265 0.000 2.818 77 N HA -0.134 4.607 4.740 0.001 0.000 0.250 77 N C -1.099 173.592 175.510 -1.364 0.000 1.108 77 N CA 1.140 53.720 53.050 -0.783 0.000 0.745 77 N CB -1.685 36.455 38.487 -0.578 0.000 1.104 77 N HN 0.030 nan 8.380 nan 0.000 0.557 78 T N 0.385 114.426 114.554 -0.855 0.000 2.856 78 T HA 0.681 5.031 4.350 0.001 0.000 0.283 78 T C -0.331 173.994 174.700 -0.625 0.000 1.008 78 T CA -0.619 61.043 62.100 -0.730 0.000 0.997 78 T CB 2.321 70.896 68.868 -0.489 0.000 0.992 78 T HN 0.206 nan 8.240 nan 0.000 0.454 79 L N 3.065 123.987 121.223 -0.502 0.000 2.342 79 L HA 0.762 5.102 4.340 0.001 0.000 0.271 79 L C -1.758 174.971 176.870 -0.235 0.000 1.008 79 L CA -0.587 54.097 54.840 -0.260 0.000 0.818 79 L CB 1.111 43.170 42.059 -0.000 0.000 1.296 79 L HN 0.688 nan 8.230 nan 0.000 0.427 80 Y N 3.368 123.877 120.300 0.348 0.000 2.638 80 Y HA 0.726 5.276 4.550 0.001 0.000 0.339 80 Y C -1.181 174.884 175.900 0.276 0.000 1.084 80 Y CA -1.352 56.954 58.100 0.344 0.000 1.068 80 Y CB 1.348 39.873 38.460 0.109 0.000 1.294 80 Y HN 0.463 nan 8.280 nan 0.000 0.480 81 L N 2.197 123.417 121.223 -0.004 0.000 2.377 81 L HA 0.499 4.839 4.340 0.001 0.000 0.270 81 L C -0.910 175.717 176.870 -0.405 0.000 0.991 81 L CA -0.709 53.886 54.840 -0.409 0.000 0.851 81 L CB 1.527 42.837 42.059 -1.247 0.000 1.218 81 L HN 0.717 nan 8.230 nan 0.000 0.420 82 Q N 5.047 124.695 119.800 -0.253 0.000 2.344 82 Q HA 0.439 4.779 4.340 0.001 0.000 0.253 82 Q C -1.172 174.564 176.000 -0.439 0.000 1.050 82 Q CA 0.485 56.120 55.803 -0.281 0.000 0.912 82 Q CB 0.630 29.276 28.738 -0.154 0.000 1.258 82 Q HN 0.671 nan 8.270 nan 0.000 0.443 83 M N 4.110 123.354 119.600 -0.594 0.000 2.113 83 M HA 0.425 4.906 4.480 0.001 0.000 0.352 83 M C -0.796 175.304 176.300 -0.334 0.000 1.170 83 M CA -0.485 54.339 55.300 -0.794 0.000 1.053 83 M CB 1.114 33.094 32.600 -1.032 0.000 1.601 83 M HN 0.488 nan 8.290 nan 0.000 0.459 84 N N 1.188 119.803 118.700 -0.142 0.000 2.225 84 N HA 0.320 5.060 4.740 0.001 0.000 0.298 84 N C -0.895 174.637 175.510 0.036 0.000 1.076 84 N CA -0.291 52.731 53.050 -0.047 0.000 0.792 84 N CB 2.044 40.506 38.487 -0.042 0.000 1.498 84 N HN 0.719 nan 8.380 nan 0.000 0.474 85 S N 0.874 116.585 115.700 0.018 0.000 3.681 85 S HA -0.189 4.281 4.470 0.001 0.000 0.473 85 S C -1.041 173.601 174.600 0.071 0.000 0.830 85 S CA -0.074 58.146 58.200 0.034 0.000 1.355 85 S CB -1.528 61.689 63.200 0.028 0.000 0.892 85 S HN 0.406 nan 8.310 nan 0.000 0.649 86 L N 3.789 125.049 121.223 0.062 0.000 2.334 86 L HA 0.863 5.203 4.340 0.001 0.000 0.275 86 L C 0.703 177.616 176.870 0.072 0.000 1.036 86 L CA -0.152 54.744 54.840 0.094 0.000 0.807 86 L CB 1.585 43.687 42.059 0.072 0.000 1.231 86 L HN 0.721 nan 8.230 nan 0.000 0.438 87 R N 1.145 121.695 120.500 0.083 0.000 2.960 87 R HA 0.812 5.152 4.340 0.001 0.000 0.249 87 R C -0.305 176.044 176.300 0.081 0.000 1.192 87 R CA -0.676 55.463 56.100 0.065 0.000 1.035 87 R CB 0.353 30.681 30.300 0.045 0.000 1.234 87 R HN 0.509 nan 8.270 nan 0.000 0.493 88 A N 0.491 123.353 122.820 0.069 0.000 2.503 88 A HA 0.080 4.400 4.320 0.001 0.000 0.263 88 A C 0.319 177.951 177.584 0.080 0.000 1.360 88 A CA 0.223 52.309 52.037 0.081 0.000 0.969 88 A CB -0.921 18.119 19.000 0.067 0.000 1.000 88 A HN 0.833 nan 8.150 nan 0.000 0.530 89 E N -1.787 118.462 120.200 0.081 0.000 2.676 89 E HA 0.063 4.413 4.350 0.001 0.000 0.225 89 E C -0.431 176.226 176.600 0.094 0.000 0.944 89 E CA -0.172 56.272 56.400 0.072 0.000 1.156 89 E CB 0.153 29.881 29.700 0.046 0.000 1.117 89 E HN 0.194 nan 8.360 nan 0.000 0.523 90 D N 1.534 122.017 120.400 0.138 0.000 2.340 90 D HA 0.013 4.653 4.640 0.001 0.000 0.220 90 D C -0.118 176.358 176.300 0.292 0.000 1.039 90 D CA 0.431 54.576 54.000 0.241 0.000 0.866 90 D CB 0.432 41.412 40.800 0.300 0.000 0.913 90 D HN 0.056 nan 8.370 nan 0.000 0.523 91 T N 1.585 116.257 114.554 0.198 0.000 2.793 91 T HA 0.416 4.766 4.350 0.001 0.000 0.289 91 T C 0.151 174.947 174.700 0.161 0.000 0.956 91 T CA 0.062 62.276 62.100 0.191 0.000 1.177 91 T CB 0.587 69.543 68.868 0.147 0.000 0.897 91 T HN 0.109 nan 8.240 nan 0.000 0.533 92 A N 2.972 125.905 122.820 0.188 0.000 2.583 92 A HA 0.671 4.992 4.320 0.001 0.000 0.292 92 A C 0.061 177.667 177.584 0.037 0.000 1.045 92 A CA -0.988 51.056 52.037 0.012 0.000 0.672 92 A CB 0.894 19.747 19.000 -0.247 0.000 1.283 92 A HN 0.713 nan 8.150 nan 0.000 0.419 93 T N -0.343 114.195 114.554 -0.027 0.000 2.856 93 T HA 0.641 4.991 4.350 0.001 0.000 0.292 93 T C -0.903 173.689 174.700 -0.179 0.000 0.980 93 T CA 0.135 62.214 62.100 -0.035 0.000 1.091 93 T CB 0.068 68.869 68.868 -0.112 0.000 0.936 93 T HN 0.465 nan 8.240 nan 0.000 0.503 94 Y N 2.528 122.758 120.300 -0.118 0.000 2.352 94 Y HA 0.520 5.071 4.550 0.001 0.000 0.339 94 Y C -0.629 175.308 175.900 0.062 0.000 0.992 94 Y CA -0.962 57.181 58.100 0.072 0.000 1.100 94 Y CB 1.501 40.017 38.460 0.094 0.000 1.192 94 Y HN 0.648 nan 8.280 nan 0.000 0.458 95 Y N 2.109 122.707 120.300 0.498 0.000 2.341 95 Y HA 0.466 5.016 4.550 0.001 0.000 0.338 95 Y C 0.239 176.226 175.900 0.145 0.000 0.965 95 Y CA -1.379 56.928 58.100 0.344 0.000 1.108 95 Y CB 1.111 39.777 38.460 0.342 0.000 1.180 95 Y HN 0.743 nan 8.280 nan 0.000 0.458 96 c N 1.194 119.729 118.600 -0.108 0.000 2.443 96 c HA 0.980 5.550 4.570 0.001 0.000 0.369 96 c C 0.163 173.980 174.090 -0.455 0.000 1.241 96 c CA -0.526 55.400 56.329 -0.670 0.000 2.413 96 c CB 0.114 41.854 42.510 -1.283 0.000 2.451 96 c HN 1.025 nan 8.230 nan 0.000 0.595 97 A N 2.594 125.094 122.820 -0.533 0.000 2.517 97 A HA 0.726 5.047 4.320 0.001 0.000 0.297 97 A C -0.521 176.898 177.584 -0.275 0.000 1.050 97 A CA -0.623 51.035 52.037 -0.631 0.000 0.694 97 A CB 0.917 19.015 19.000 -1.502 0.000 1.277 97 A HN 1.102 nan 8.150 nan 0.000 0.400 98 R N 1.719 122.095 120.500 -0.207 0.000 2.438 98 R HA 0.281 4.621 4.340 0.001 0.000 0.287 98 R C -0.052 176.265 176.300 0.027 0.000 1.077 98 R CA -0.182 55.855 56.100 -0.105 0.000 1.034 98 R CB 0.645 30.764 30.300 -0.302 0.000 0.993 98 R HN 0.850 nan 8.270 nan 0.000 0.459 99 E N 1.678 121.948 120.200 0.117 0.000 2.390 99 E HA 0.162 4.512 4.350 0.001 0.000 0.261 99 E C -0.214 176.324 176.600 -0.102 0.000 1.076 99 E CA -0.178 56.274 56.400 0.086 0.000 0.905 99 E CB 0.944 30.685 29.700 0.068 0.000 0.984 99 E HN 0.776 nan 8.360 nan 0.000 0.427 100 G N 1.107 109.680 108.800 -0.378 0.000 2.537 100 G HA2 0.015 3.976 3.960 0.001 0.000 0.297 100 G HA3 0.015 3.976 3.960 0.001 0.000 0.297 100 G C -0.576 174.183 174.900 -0.236 0.000 1.310 100 G CA -0.470 44.395 45.100 -0.393 0.000 1.027 100 G HN 0.646 nan 8.290 nan 0.000 0.505 101 H N 0.885 119.897 119.070 -0.097 0.000 3.257 101 H HA -0.078 4.479 4.556 0.001 0.000 0.256 101 H C 0.480 175.809 175.328 0.001 0.000 0.885 101 H CA 0.231 56.287 56.048 0.014 0.000 1.406 101 H CB -0.873 28.956 29.762 0.112 0.000 1.506 101 H HN 0.367 nan 8.280 nan 0.000 0.527 102 N N 4.331 123.186 118.700 0.257 0.000 2.836 102 N HA -0.255 4.485 4.740 0.001 0.000 0.316 102 N C -1.107 174.508 175.510 0.175 0.000 1.134 102 N CA 1.556 54.724 53.050 0.196 0.000 0.768 102 N CB -0.194 38.433 38.487 0.233 0.000 1.012 102 N HN 0.534 nan 8.380 nan 0.000 0.590 103 D N 0.394 120.901 120.400 0.178 0.000 2.655 103 D HA 0.479 5.120 4.640 0.001 0.000 0.229 103 D C 0.100 176.528 176.300 0.212 0.000 1.229 103 D CA -0.563 53.517 54.000 0.133 0.000 0.807 103 D CB 0.537 41.511 40.800 0.290 0.000 1.514 103 D HN 0.386 nan 8.370 nan 0.000 0.444 104 W N 0.871 122.050 121.300 -0.201 0.000 1.234 104 W HA -0.189 4.472 4.660 0.001 0.000 0.265 104 W C -1.107 175.177 176.519 -0.392 0.000 1.079 104 W CA -0.289 56.933 57.345 -0.205 0.000 0.412 104 W CB -1.595 27.759 29.460 -0.175 0.000 2.108 104 W HN 0.631 nan 8.180 nan 0.000 0.997 105 Y N -0.667 119.455 120.300 -0.296 0.000 2.612 105 Y HA 0.824 5.374 4.550 0.001 0.000 0.334 105 Y C -0.192 175.291 175.900 -0.695 0.000 1.227 105 Y CA -1.204 56.537 58.100 -0.597 0.000 1.356 105 Y CB -0.114 38.204 38.460 -0.237 0.000 1.534 105 Y HN -0.232 nan 8.280 nan 0.000 0.576 106 F N 0.754 120.745 119.950 0.067 0.000 2.499 106 F HA 0.262 4.790 4.527 0.001 0.000 0.333 106 F C -0.066 175.796 175.800 0.103 0.000 1.138 106 F CA -1.871 56.057 58.000 -0.121 0.000 0.945 106 F CB 1.361 40.109 39.000 -0.420 0.000 1.181 106 F HN 0.590 nan 8.300 nan 0.000 0.435 107 D N 1.182 121.674 120.400 0.153 0.000 2.349 107 D HA 0.149 4.789 4.640 0.001 0.000 0.215 107 D C 0.018 176.388 176.300 0.117 0.000 1.016 107 D CA 0.524 54.622 54.000 0.163 0.000 0.870 107 D CB 0.590 41.436 40.800 0.077 0.000 0.917 107 D HN 0.326 nan 8.370 nan 0.000 0.524 108 L N -0.937 120.330 121.223 0.073 0.000 2.505 108 L HA 0.571 4.911 4.340 0.001 0.000 0.259 108 L C -2.181 174.718 176.870 0.047 0.000 0.952 108 L CA -0.595 54.297 54.840 0.086 0.000 0.840 108 L CB 1.797 43.783 42.059 -0.122 0.000 1.358 108 L HN -0.118 nan 8.230 nan 0.000 0.409 109 W N 2.149 123.423 121.300 -0.045 0.000 2.992 109 W HA 0.842 5.503 4.660 0.001 0.000 0.342 109 W C 0.301 176.824 176.519 0.007 0.000 1.176 109 W CA -0.487 56.835 57.345 -0.038 0.000 1.118 109 W CB 1.685 31.119 29.460 -0.042 0.000 1.457 109 W HN 0.742 nan 8.180 nan 0.000 0.573 110 G N 0.311 109.300 108.800 0.316 0.000 2.521 110 G HA2 0.386 4.346 3.960 0.001 0.000 0.323 110 G HA3 0.386 4.346 3.960 0.001 0.000 0.323 110 G C 0.464 175.567 174.900 0.339 0.000 1.211 110 G CA -0.700 44.547 45.100 0.245 0.000 0.979 110 G HN 0.569 nan 8.290 nan 0.000 0.490 111 R N -0.158 120.475 120.500 0.222 0.000 2.115 111 R HA 0.192 4.533 4.340 0.001 0.000 0.226 111 R C 0.938 177.339 176.300 0.168 0.000 1.100 111 R CA 1.180 57.404 56.100 0.207 0.000 0.980 111 R CB -0.562 29.809 30.300 0.118 0.000 0.875 111 R HN 1.576 nan 8.270 nan 0.000 0.445 112 G N 1.515 110.370 108.800 0.091 0.000 3.295 112 G HA2 -0.217 3.743 3.960 0.001 0.000 0.686 112 G HA3 -0.217 3.743 3.960 0.001 0.000 0.686 112 G C -0.243 174.608 174.900 -0.082 0.000 0.958 112 G CA -0.031 45.009 45.100 -0.099 0.000 0.787 112 G HN 0.482 nan 8.290 nan 0.000 0.523 113 T N 0.224 114.783 114.554 0.009 0.000 2.913 113 T HA 0.637 4.987 4.350 0.001 0.000 0.287 113 T C 0.619 175.338 174.700 0.031 0.000 1.008 113 T CA -0.392 61.717 62.100 0.016 0.000 1.067 113 T CB 2.107 70.993 68.868 0.030 0.000 0.996 113 T HN 1.698 nan 8.240 nan 0.000 0.513 114 L N 2.423 123.663 121.223 0.027 0.000 2.305 114 L HA 0.648 4.989 4.340 0.001 0.000 0.281 114 L C -0.866 176.050 176.870 0.077 0.000 1.085 114 L CA -0.432 54.445 54.840 0.062 0.000 0.813 114 L CB 0.891 42.968 42.059 0.029 0.000 1.157 114 L HN 0.582 nan 8.230 nan 0.000 0.436 115 V N 4.155 124.161 119.914 0.153 0.000 2.417 115 V HA 0.521 4.642 4.120 0.001 0.000 0.291 115 V C -0.077 176.091 176.094 0.124 0.000 1.024 115 V CA -0.403 61.956 62.300 0.097 0.000 0.861 115 V CB 1.793 33.650 31.823 0.056 0.000 0.985 115 V HN 0.908 nan 8.190 nan 0.000 0.436 116 T N 4.316 118.917 114.554 0.078 0.000 2.792 116 T HA 0.559 4.909 4.350 0.001 0.000 0.280 116 T C -0.449 174.319 174.700 0.114 0.000 0.990 116 T CA -0.431 61.728 62.100 0.100 0.000 0.960 116 T CB 1.589 70.488 68.868 0.050 0.000 0.939 116 T HN 0.324 nan 8.240 nan 0.000 0.439 117 V N 3.069 123.067 119.914 0.140 0.000 2.326 117 V HA 0.768 4.889 4.120 0.001 0.000 0.281 117 V C 0.038 176.218 176.094 0.142 0.000 1.015 117 V CA -0.413 61.962 62.300 0.125 0.000 0.823 117 V CB 0.870 32.761 31.823 0.113 0.000 1.009 117 V HN 0.965 nan 8.190 nan 0.000 0.436 118 S N 2.895 118.685 115.700 0.150 0.000 2.615 118 S HA 0.510 4.981 4.470 0.001 0.000 0.269 118 S C 0.587 175.240 174.600 0.089 0.000 1.161 118 S CA 0.250 58.532 58.200 0.138 0.000 0.817 118 S CB 2.171 65.525 63.200 0.256 0.000 1.131 118 S HN 0.911 nan 8.310 nan 0.000 0.467 119 S N 1.118 116.831 115.700 0.021 0.000 2.540 119 S HA 0.521 4.991 4.470 0.001 0.000 0.222 119 S C 0.791 175.360 174.600 -0.051 0.000 1.008 119 S CA 0.386 58.585 58.200 -0.002 0.000 0.939 119 S CB -0.089 63.103 63.200 -0.014 0.000 0.865 119 S HN 1.281 nan 8.310 nan 0.000 0.499 120 A N 2.286 125.016 122.820 -0.151 0.000 2.531 120 A HA 0.533 4.853 4.320 0.001 0.000 0.236 120 A C 0.596 178.115 177.584 -0.108 0.000 1.062 120 A CA -0.180 51.672 52.037 -0.307 0.000 0.760 120 A CB -0.061 18.410 19.000 -0.882 0.000 0.995 120 A HN 0.521 nan 8.150 nan 0.000 0.501 121 S N 0.643 116.309 115.700 -0.058 0.000 2.617 121 S HA 0.430 4.901 4.470 0.001 0.000 0.269 121 S C 0.684 175.408 174.600 0.208 0.000 1.292 121 S CA 0.062 58.304 58.200 0.070 0.000 1.010 121 S CB 1.012 64.237 63.200 0.041 0.000 0.944 121 S HN 1.093 nan 8.310 nan 0.000 0.536 122 T N 0.555 115.253 114.554 0.240 0.000 2.916 122 T HA 0.286 4.636 4.350 0.001 0.000 0.303 122 T C -0.520 174.338 174.700 0.263 0.000 1.025 122 T CA -0.203 62.085 62.100 0.314 0.000 1.142 122 T CB -0.067 68.939 68.868 0.230 0.000 0.947 122 T HN 0.641 nan 8.240 nan 0.000 0.544 123 K N 3.076 123.675 120.400 0.331 0.000 2.581 123 K HA 0.524 4.845 4.320 0.001 0.000 0.249 123 K C 0.174 176.882 176.600 0.180 0.000 0.966 123 K CA -0.802 55.620 56.287 0.225 0.000 0.811 123 K CB 1.367 33.969 32.500 0.170 0.000 1.223 123 K HN 0.886 nan 8.250 nan 0.000 0.438 124 G N 3.684 112.565 108.800 0.134 0.000 2.572 124 G HA2 0.420 4.381 3.960 0.001 0.000 0.261 124 G HA3 0.420 4.381 3.960 0.001 0.000 0.261 124 G C -2.455 172.430 174.900 -0.024 0.000 1.197 124 G CA -0.826 44.286 45.100 0.020 0.000 0.870 124 G HN 0.446 nan 8.290 nan 0.000 0.548 125 P HA 0.439 nan 4.420 nan 0.000 0.292 125 P C -0.636 176.618 177.300 -0.076 0.000 1.304 125 P CA -0.593 62.497 63.100 -0.016 0.000 0.848 125 P CB 1.961 33.636 31.700 -0.042 0.000 1.260 126 S N -1.038 114.597 115.700 -0.109 0.000 2.651 126 S HA 0.561 5.031 4.470 0.001 0.000 0.291 126 S C -0.380 173.896 174.600 -0.540 0.000 1.141 126 S CA -0.595 57.382 58.200 -0.372 0.000 1.027 126 S CB 0.961 63.875 63.200 -0.476 0.000 1.043 126 S HN 0.247 nan 8.310 nan 0.000 0.530 127 V N 2.657 122.139 119.914 -0.721 0.000 2.419 127 V HA 0.445 4.566 4.120 0.001 0.000 0.287 127 V C -1.435 174.362 176.094 -0.494 0.000 1.017 127 V CA -0.567 61.437 62.300 -0.494 0.000 0.844 127 V CB 0.067 31.735 31.823 -0.259 0.000 1.011 127 V HN 0.726 nan 8.190 nan 0.000 0.429 128 F N 5.325 125.299 119.950 0.040 0.000 2.422 128 F HA 0.675 5.202 4.527 0.001 0.000 0.333 128 F C -2.028 173.813 175.800 0.069 0.000 1.095 128 F CA -3.092 54.937 58.000 0.049 0.000 1.038 128 F CB 1.186 40.215 39.000 0.049 0.000 1.156 128 F HN 0.237 nan 8.300 nan 0.000 0.483 129 P HA 0.123 nan 4.420 nan 0.000 0.271 129 P C -0.432 176.989 177.300 0.202 0.000 1.216 129 P CA 0.083 63.306 63.100 0.205 0.000 0.771 129 P CB 0.833 32.637 31.700 0.173 0.000 0.864 130 L N 2.292 123.641 121.223 0.210 0.000 2.701 130 L HA 0.408 4.749 4.340 0.001 0.000 0.237 130 L C 0.628 177.587 176.870 0.147 0.000 1.204 130 L CA -0.496 54.447 54.840 0.171 0.000 1.109 130 L CB 0.085 42.256 42.059 0.187 0.000 1.409 130 L HN 0.353 nan 8.230 nan 0.000 0.428 131 A N 2.290 125.187 122.820 0.128 0.000 2.306 131 A HA 0.819 5.140 4.320 0.001 0.000 0.314 131 A C -1.888 175.736 177.584 0.066 0.000 1.164 131 A CA -0.962 51.139 52.037 0.107 0.000 0.822 131 A CB 0.424 19.493 19.000 0.116 0.000 1.130 131 A HN 0.331 nan 8.150 nan 0.000 0.496 132 P HA 0.478 nan 4.420 nan 0.000 0.333 132 P C -0.386 176.920 177.300 0.011 0.000 1.315 132 P CA -0.273 62.838 63.100 0.018 0.000 0.746 132 P CB 0.304 32.003 31.700 -0.002 0.000 1.575 133 C N -2.268 117.030 119.300 -0.003 0.000 3.421 133 C HA 0.609 5.069 4.460 0.001 0.000 0.194 133 C C 0.055 175.034 174.990 -0.018 0.000 1.418 133 C CA -0.650 58.364 59.018 -0.007 0.000 1.226 133 C CB -1.292 26.448 27.740 0.001 0.000 1.875 133 C HN 0.491 nan 8.230 nan 0.000 0.561 134 S N 1.294 116.973 115.700 -0.034 0.000 2.426 134 S HA 0.462 4.932 4.470 0.001 0.000 0.236 134 S C 0.209 174.779 174.600 -0.049 0.000 1.368 134 S CA -0.348 57.828 58.200 -0.040 0.000 1.154 134 S CB 0.202 63.377 63.200 -0.042 0.000 1.037 134 S HN 0.771 nan 8.310 nan 0.000 0.481 135 R N 2.533 123.012 120.500 -0.035 0.000 3.235 135 R HA 0.466 4.806 4.340 0.001 0.000 0.232 135 R C -0.087 176.196 176.300 -0.029 0.000 1.475 135 R CA -0.162 55.917 56.100 -0.034 0.000 1.405 135 R CB -0.907 29.379 30.300 -0.023 0.000 1.266 135 R HN 0.732 nan 8.270 nan 0.000 0.650 136 S N -0.302 115.377 115.700 -0.035 0.000 6.501 136 S HA -0.029 4.441 4.470 0.001 0.000 0.105 136 S C 0.035 174.616 174.600 -0.031 0.000 1.425 136 S CA 0.200 58.383 58.200 -0.028 0.000 1.039 136 S CB -0.261 62.925 63.200 -0.023 0.000 1.696 136 S HN 0.465 nan 8.310 nan 0.000 0.586 137 T N 2.320 116.855 114.554 -0.033 0.000 1.844 137 T HA -0.011 4.340 4.350 0.001 0.000 0.463 137 T C 0.781 175.460 174.700 -0.036 0.000 1.016 137 T CA 2.676 64.755 62.100 -0.036 0.000 2.442 137 T CB -1.391 67.450 68.868 -0.046 0.000 1.384 137 T HN 2.447 nan 8.240 nan 0.000 0.391 138 S N 2.752 118.437 115.700 -0.024 0.000 1.762 138 S HA -0.194 4.277 4.470 0.001 0.000 0.244 138 S C -0.211 174.380 174.600 -0.014 0.000 0.965 138 S CA 1.511 59.700 58.200 -0.017 0.000 1.348 138 S CB -1.733 61.457 63.200 -0.016 0.000 1.653 138 S HN 1.036 nan 8.310 nan 0.000 0.536 139 E N 1.660 121.849 120.200 -0.019 0.000 2.593 139 E HA 0.628 4.978 4.350 0.001 0.000 0.232 139 E C 0.314 176.909 176.600 -0.010 0.000 1.026 139 E CA 0.242 56.634 56.400 -0.014 0.000 0.772 139 E CB 1.282 30.973 29.700 -0.016 0.000 1.310 139 E HN 0.446 nan 8.360 nan 0.000 0.413 140 S N 2.115 117.814 115.700 -0.002 0.000 4.158 140 S HA -0.328 4.142 4.470 0.001 0.000 0.538 140 S C 0.746 175.353 174.600 0.012 0.000 1.794 140 S CA 2.176 60.379 58.200 0.005 0.000 4.172 140 S CB -1.157 62.046 63.200 0.005 0.000 0.768 140 S HN 0.632 nan 8.310 nan 0.000 0.455 141 T N 1.391 115.952 114.554 0.012 0.000 2.925 141 T HA 0.736 5.086 4.350 0.001 0.000 0.285 141 T C -0.510 174.204 174.700 0.022 0.000 1.021 141 T CA 0.168 62.282 62.100 0.023 0.000 1.042 141 T CB 1.318 70.198 68.868 0.020 0.000 1.037 141 T HN 1.336 nan 8.240 nan 0.000 0.481 142 A N 1.819 124.675 122.820 0.059 0.000 2.355 142 A HA 0.936 5.257 4.320 0.001 0.000 0.324 142 A C -0.526 177.107 177.584 0.081 0.000 1.117 142 A CA -0.606 51.476 52.037 0.075 0.000 0.785 142 A CB 1.317 20.409 19.000 0.153 0.000 1.254 142 A HN 1.334 nan 8.150 nan 0.000 0.453 143 A N 0.981 123.835 122.820 0.056 0.000 2.486 143 A HA 0.808 5.129 4.320 0.001 0.000 0.300 143 A C -0.837 176.758 177.584 0.018 0.000 1.048 143 A CA -0.428 51.612 52.037 0.005 0.000 0.696 143 A CB 0.849 19.855 19.000 0.009 0.000 1.278 143 A HN 1.880 nan 8.150 nan 0.000 0.405 144 L N -0.431 120.754 121.223 -0.065 0.000 2.461 144 L HA 1.112 5.452 4.340 0.001 0.000 0.242 144 L C 0.359 177.213 176.870 -0.027 0.000 1.143 144 L CA -0.188 54.648 54.840 -0.007 0.000 0.984 144 L CB 0.486 42.578 42.059 0.054 0.000 1.573 144 L HN 1.753 nan 8.230 nan 0.000 0.404 145 G N -2.027 106.876 108.800 0.171 0.000 2.323 145 G HA2 0.491 4.451 3.960 0.001 0.000 0.291 145 G HA3 0.491 4.451 3.960 0.001 0.000 0.291 145 G C -2.109 173.138 174.900 0.579 0.000 1.278 145 G CA -0.102 45.255 45.100 0.428 0.000 0.860 145 G HN 0.800 nan 8.290 nan 0.000 0.504 146 c N -0.622 118.287 118.600 0.514 0.000 2.626 146 c HA 0.748 5.319 4.570 0.001 0.000 0.310 146 c C -0.483 173.747 174.090 0.232 0.000 1.191 146 c CA -0.562 55.931 56.329 0.274 0.000 1.517 146 c CB 0.936 43.489 42.510 0.071 0.000 2.102 146 c HN 0.846 nan 8.230 nan 0.000 0.479 147 L N 3.939 125.290 121.223 0.213 0.000 2.265 147 L HA 0.670 5.011 4.340 0.001 0.000 0.289 147 L C -0.616 176.364 176.870 0.183 0.000 1.033 147 L CA 0.179 55.159 54.840 0.233 0.000 0.814 147 L CB 1.030 43.269 42.059 0.300 0.000 1.203 147 L HN 0.526 nan 8.230 nan 0.000 0.423 148 V N 5.670 125.681 119.914 0.162 0.000 2.294 148 V HA 0.432 4.553 4.120 0.001 0.000 0.272 148 V C 0.144 176.387 176.094 0.247 0.000 1.027 148 V CA -0.602 61.761 62.300 0.106 0.000 0.823 148 V CB 0.636 32.483 31.823 0.040 0.000 1.030 148 V HN 0.740 nan 8.190 nan 0.000 0.457 149 K N 2.787 123.329 120.400 0.236 0.000 2.203 149 K HA 0.454 4.774 4.320 0.001 0.000 0.251 149 K C -0.592 176.166 176.600 0.262 0.000 0.944 149 K CA -0.573 55.889 56.287 0.291 0.000 0.829 149 K CB 1.053 33.777 32.500 0.374 0.000 1.125 149 K HN 0.665 nan 8.250 nan 0.000 0.430 150 D N 2.438 122.952 120.400 0.189 0.000 3.082 150 D HA -0.237 4.404 4.640 0.001 0.000 0.234 150 D C -1.156 175.244 176.300 0.166 0.000 1.159 150 D CA 1.199 55.269 54.000 0.117 0.000 0.875 150 D CB -1.358 39.508 40.800 0.109 0.000 0.946 150 D HN 0.487 nan 8.370 nan 0.000 0.411 151 Y N -1.382 118.968 120.300 0.084 0.000 2.570 151 Y HA 0.818 5.368 4.550 0.001 0.000 0.345 151 Y C -1.078 174.971 175.900 0.248 0.000 1.014 151 Y CA -1.717 56.397 58.100 0.023 0.000 1.063 151 Y CB 1.687 40.004 38.460 -0.239 0.000 1.272 151 Y HN -0.001 nan 8.280 nan 0.000 0.477 152 F N 3.167 123.237 119.950 0.199 0.000 2.654 152 F HA 0.607 5.135 4.527 0.001 0.000 0.314 152 F C -2.901 173.123 175.800 0.373 0.000 1.116 152 F CA -2.013 56.144 58.000 0.261 0.000 1.017 152 F CB 2.431 41.491 39.000 0.100 0.000 1.285 152 F HN 0.442 nan 8.300 nan 0.000 0.448 153 P HA 0.228 nan 4.420 nan 0.000 0.302 153 P C -0.984 176.381 177.300 0.108 0.000 1.307 153 P CA -0.227 62.567 63.100 -0.510 0.000 0.754 153 P CB 0.906 32.305 31.700 -0.501 0.000 1.298 154 E N 0.302 120.468 120.200 -0.058 0.000 2.418 154 E HA 0.168 4.518 4.350 0.001 0.000 0.261 154 E C -1.773 174.828 176.600 0.003 0.000 1.070 154 E CA -0.803 55.573 56.400 -0.040 0.000 0.931 154 E CB -0.256 29.284 29.700 -0.267 0.000 0.954 154 E HN 0.417 nan 8.360 nan 0.000 0.439 155 P HA 0.326 nan 4.420 nan 0.000 0.292 155 P C -1.373 175.945 177.300 0.030 0.000 1.313 155 P CA -0.643 62.468 63.100 0.018 0.000 0.965 155 P CB 1.435 33.118 31.700 -0.028 0.000 1.303 156 V N 0.794 120.676 119.914 -0.054 0.000 2.581 156 V HA 0.561 4.681 4.120 0.001 0.000 0.303 156 V C -0.016 176.023 176.094 -0.093 0.000 1.041 156 V CA -0.216 61.988 62.300 -0.161 0.000 0.907 156 V CB 1.996 33.520 31.823 -0.498 0.000 0.994 156 V HN 0.836 nan 8.190 nan 0.000 0.442 157 T N 2.403 116.903 114.554 -0.089 0.000 2.829 157 T HA 0.821 5.172 4.350 0.001 0.000 0.280 157 T C -0.706 173.945 174.700 -0.082 0.000 0.999 157 T CA -0.662 61.400 62.100 -0.064 0.000 0.983 157 T CB 1.656 70.493 68.868 -0.051 0.000 0.968 157 T HN 0.336 nan 8.240 nan 0.000 0.446 158 V N 1.973 121.851 119.914 -0.060 0.000 2.919 158 V HA 0.943 5.064 4.120 0.001 0.000 0.316 158 V C 0.074 176.128 176.094 -0.067 0.000 1.077 158 V CA -0.793 61.451 62.300 -0.093 0.000 0.977 158 V CB 1.815 33.610 31.823 -0.048 0.000 1.039 158 V HN 1.342 nan 8.190 nan 0.000 0.441 159 S N 0.250 115.866 115.700 -0.139 0.000 2.611 159 S HA 0.712 5.182 4.470 0.001 0.000 0.268 159 S C -2.156 172.342 174.600 -0.170 0.000 1.156 159 S CA -0.911 57.269 58.200 -0.034 0.000 0.817 159 S CB 1.310 64.505 63.200 -0.008 0.000 1.122 159 S HN 0.530 nan 8.310 nan 0.000 0.466 160 W N 1.070 122.368 121.300 -0.003 0.000 2.632 160 W HA 0.615 5.276 4.660 0.001 0.000 0.328 160 W C -0.209 176.313 176.519 0.005 0.000 1.044 160 W CA -0.111 57.242 57.345 0.013 0.000 1.225 160 W CB 0.888 30.364 29.460 0.027 0.000 1.396 160 W HN 0.841 nan 8.180 nan 0.000 0.499 161 N N 2.035 120.855 118.700 0.200 0.000 2.667 161 N HA -0.233 4.508 4.740 0.001 0.000 0.263 161 N C 0.360 175.898 175.510 0.047 0.000 1.038 161 N CA 1.490 54.600 53.050 0.099 0.000 0.749 161 N CB -1.582 36.966 38.487 0.102 0.000 0.892 161 N HN 0.584 nan 8.380 nan 0.000 0.546 162 S N -2.346 113.360 115.700 0.010 0.000 3.214 162 S HA -0.226 4.244 4.470 0.001 0.000 0.342 162 S C 1.457 176.061 174.600 0.007 0.000 1.204 162 S CA 2.331 60.527 58.200 -0.007 0.000 0.984 162 S CB -1.252 61.940 63.200 -0.015 0.000 0.975 162 S HN 1.517 nan 8.310 nan 0.000 0.607 163 G N -1.118 107.702 108.800 0.032 0.000 2.255 163 G HA2 0.033 3.993 3.960 0.001 0.000 0.196 163 G HA3 0.033 3.993 3.960 0.001 0.000 0.196 163 G C 0.673 175.596 174.900 0.038 0.000 0.998 163 G CA 0.671 45.791 45.100 0.033 0.000 0.656 163 G HN 1.366 nan 8.290 nan 0.000 0.490 164 A N -0.692 122.151 122.820 0.039 0.000 2.067 164 A HA 0.628 4.949 4.320 0.001 0.000 0.217 164 A C 1.044 178.648 177.584 0.034 0.000 1.156 164 A CA 1.514 53.567 52.037 0.027 0.000 0.683 164 A CB 0.065 19.074 19.000 0.015 0.000 0.808 164 A HN 1.205 nan 8.150 nan 0.000 0.455 165 L N 0.732 121.997 121.223 0.068 0.000 2.280 165 L HA 0.523 4.863 4.340 0.001 0.000 0.287 165 L C 0.802 177.704 176.870 0.052 0.000 1.023 165 L CA 0.930 55.808 54.840 0.063 0.000 0.819 165 L CB 1.532 43.656 42.059 0.109 0.000 1.212 165 L HN 0.251 nan 8.230 nan 0.000 0.420 166 T N -1.570 112.982 114.554 -0.002 0.000 3.029 166 T HA 0.226 4.577 4.350 0.001 0.000 0.256 166 T C 0.529 175.178 174.700 -0.085 0.000 0.914 166 T CA 0.187 62.271 62.100 -0.026 0.000 0.880 166 T CB -0.114 68.746 68.868 -0.014 0.000 1.246 166 T HN 0.446 nan 8.240 nan 0.000 0.523 167 S N 1.237 116.887 115.700 -0.084 0.000 2.549 167 S HA 0.530 5.000 4.470 0.001 0.000 0.279 167 S C 1.616 176.116 174.600 -0.165 0.000 1.321 167 S CA 0.188 58.322 58.200 -0.111 0.000 1.054 167 S CB 0.636 63.793 63.200 -0.072 0.000 0.899 167 S HN 1.134 nan 8.310 nan 0.000 0.497 168 G N 1.342 110.012 108.800 -0.218 0.000 2.284 168 G HA2 -0.282 3.679 3.960 0.001 0.000 0.247 168 G HA3 -0.282 3.679 3.960 0.001 0.000 0.247 168 G C 0.166 174.824 174.900 -0.403 0.000 1.012 168 G CA -0.002 44.944 45.100 -0.257 0.000 0.618 168 G HN 0.796 nan 8.290 nan 0.000 0.521 169 V N 3.132 122.805 119.914 -0.402 0.000 2.655 169 V HA 0.455 4.576 4.120 0.001 0.000 0.300 169 V C 0.352 176.096 176.094 -0.583 0.000 1.044 169 V CA 0.014 62.088 62.300 -0.377 0.000 1.095 169 V CB 0.989 32.713 31.823 -0.164 0.000 0.952 169 V HN 0.421 nan 8.190 nan 0.000 0.485 170 H N 2.074 121.052 119.070 -0.154 0.000 2.840 170 H HA 0.374 4.930 4.556 0.001 0.000 0.340 170 H C -0.621 174.530 175.328 -0.296 0.000 1.004 170 H CA -0.510 55.370 56.048 -0.281 0.000 1.288 170 H CB 2.048 31.522 29.762 -0.480 0.000 1.607 170 H HN 0.563 nan 8.280 nan 0.000 0.522 171 T N 4.596 119.086 114.554 -0.106 0.000 2.756 171 T HA 0.292 4.643 4.350 0.001 0.000 0.290 171 T C 0.272 174.927 174.700 -0.075 0.000 0.985 171 T CA -0.562 61.534 62.100 -0.007 0.000 0.955 171 T CB 0.068 68.983 68.868 0.078 0.000 0.930 171 T HN 0.178 nan 8.240 nan 0.000 0.451 172 F N 3.701 123.727 119.950 0.126 0.000 2.418 172 F HA 0.353 4.881 4.527 0.001 0.000 0.341 172 F C -1.560 174.294 175.800 0.089 0.000 1.120 172 F CA -2.287 55.772 58.000 0.098 0.000 1.232 172 F CB -0.221 38.834 39.000 0.092 0.000 1.175 172 F HN 0.340 nan 8.300 nan 0.000 0.569 173 P HA 0.089 nan 4.420 nan 0.000 0.267 173 P C -0.905 176.507 177.300 0.187 0.000 1.201 173 P CA -0.250 62.947 63.100 0.163 0.000 0.775 173 P CB 0.390 32.171 31.700 0.135 0.000 0.854 174 A N 2.396 125.297 122.820 0.136 0.000 2.388 174 A HA 0.377 4.698 4.320 0.001 0.000 0.257 174 A C -0.225 177.468 177.584 0.183 0.000 1.095 174 A CA -0.258 51.872 52.037 0.155 0.000 0.791 174 A CB 0.013 19.041 19.000 0.047 0.000 1.029 174 A HN 0.362 nan 8.150 nan 0.000 0.489 175 V N 3.511 123.543 119.914 0.197 0.000 2.394 175 V HA 0.219 4.340 4.120 0.001 0.000 0.282 175 V C 0.100 176.312 176.094 0.196 0.000 1.031 175 V CA -0.554 61.850 62.300 0.174 0.000 0.881 175 V CB 1.231 33.112 31.823 0.098 0.000 0.982 175 V HN 0.796 nan 8.190 nan 0.000 0.451 176 L N 5.452 126.775 121.223 0.167 0.000 2.565 176 L HA 0.187 4.527 4.340 0.001 0.000 0.275 176 L C 0.669 177.507 176.870 -0.054 0.000 1.137 176 L CA 0.858 55.669 54.840 -0.048 0.000 0.915 176 L CB 0.083 42.080 42.059 -0.103 0.000 1.232 176 L HN 0.703 nan 8.230 nan 0.000 0.473 177 Q N 1.858 121.614 119.800 -0.073 0.000 2.474 177 Q HA -0.024 4.316 4.340 0.001 0.000 0.256 177 Q C 1.492 177.452 176.000 -0.067 0.000 1.048 177 Q CA 0.752 56.524 55.803 -0.052 0.000 0.922 177 Q CB 0.845 29.555 28.738 -0.046 0.000 1.288 177 Q HN 0.821 nan 8.270 nan 0.000 0.484 178 S N 0.273 115.946 115.700 -0.046 0.000 2.440 178 S HA -0.194 4.277 4.470 0.001 0.000 0.240 178 S C 1.762 176.326 174.600 -0.060 0.000 1.014 178 S CA 1.753 59.925 58.200 -0.046 0.000 0.980 178 S CB -0.243 62.938 63.200 -0.032 0.000 0.775 178 S HN 0.696 nan 8.310 nan 0.000 0.499 179 S N -0.015 115.645 115.700 -0.068 0.000 2.461 179 S HA 0.306 4.777 4.470 0.001 0.000 0.228 179 S C 1.703 176.230 174.600 -0.122 0.000 1.005 179 S CA 1.018 59.170 58.200 -0.080 0.000 0.942 179 S CB -0.853 62.307 63.200 -0.067 0.000 0.776 179 S HN 1.665 nan 8.310 nan 0.000 0.514 180 G N 0.436 109.149 108.800 -0.145 0.000 2.141 180 G HA2 -0.177 3.784 3.960 0.001 0.000 0.231 180 G HA3 -0.177 3.784 3.960 0.001 0.000 0.231 180 G C -0.150 174.593 174.900 -0.261 0.000 0.984 180 G CA 0.282 45.256 45.100 -0.209 0.000 0.660 180 G HN 0.567 nan 8.290 nan 0.000 0.525 181 L N -0.924 120.181 121.223 -0.197 0.000 2.332 181 L HA 0.752 5.093 4.340 0.001 0.000 0.269 181 L C 0.445 177.162 176.870 -0.255 0.000 1.016 181 L CA -1.660 53.093 54.840 -0.145 0.000 0.809 181 L CB 0.994 43.019 42.059 -0.057 0.000 1.280 181 L HN 0.059 nan 8.230 nan 0.000 0.447 182 Y N -0.035 120.089 120.300 -0.293 0.000 2.403 182 Y HA 0.537 5.087 4.550 0.001 0.000 0.323 182 Y C 0.516 176.108 175.900 -0.513 0.000 1.226 182 Y CA -0.164 57.634 58.100 -0.505 0.000 1.235 182 Y CB 2.018 39.924 38.460 -0.924 0.000 1.248 182 Y HN 0.619 nan 8.280 nan 0.000 0.489 183 S N 2.391 118.088 115.700 -0.005 0.000 2.547 183 S HA 0.799 5.269 4.470 0.001 0.000 0.270 183 S C -1.926 172.816 174.600 0.236 0.000 1.150 183 S CA -0.800 57.510 58.200 0.183 0.000 0.850 183 S CB 1.345 64.638 63.200 0.155 0.000 1.118 183 S HN 0.815 nan 8.310 nan 0.000 0.461 184 L N -0.867 120.533 121.223 0.295 0.000 2.582 184 L HA 0.941 5.282 4.340 0.001 0.000 0.257 184 L C -0.650 176.373 176.870 0.254 0.000 0.974 184 L CA -0.559 54.437 54.840 0.260 0.000 0.851 184 L CB 1.318 43.556 42.059 0.299 0.000 1.424 184 L HN 0.671 nan 8.230 nan 0.000 0.412 185 S N 0.247 116.112 115.700 0.275 0.000 2.578 185 S HA 0.868 5.338 4.470 0.001 0.000 0.301 185 S C -0.875 174.039 174.600 0.524 0.000 1.091 185 S CA -0.254 58.138 58.200 0.319 0.000 1.032 185 S CB 1.504 64.815 63.200 0.185 0.000 1.064 185 S HN 1.030 nan 8.310 nan 0.000 0.508 186 S N 1.852 117.823 115.700 0.452 0.000 2.521 186 S HA 0.789 5.260 4.470 0.001 0.000 0.295 186 S C -0.797 174.103 174.600 0.500 0.000 1.098 186 S CA -0.531 57.955 58.200 0.476 0.000 0.999 186 S CB 0.826 64.314 63.200 0.479 0.000 1.034 186 S HN 0.916 nan 8.310 nan 0.000 0.483 187 V N 1.890 122.006 119.914 0.336 0.000 3.126 187 V HA 1.004 5.124 4.120 0.001 0.000 0.314 187 V C -0.735 175.217 176.094 -0.236 0.000 1.138 187 V CA -0.726 61.646 62.300 0.120 0.000 1.034 187 V CB 1.458 33.403 31.823 0.203 0.000 1.075 187 V HN 0.761 nan 8.190 nan 0.000 0.442 188 V N 1.220 120.856 119.914 -0.463 0.000 2.971 188 V HA 0.861 4.981 4.120 0.001 0.000 0.309 188 V C -0.266 175.610 176.094 -0.364 0.000 1.130 188 V CA 0.577 62.543 62.300 -0.556 0.000 0.964 188 V CB 2.618 33.842 31.823 -0.999 0.000 1.029 188 V HN 1.549 nan 8.190 nan 0.000 0.427 189 T N 2.759 117.161 114.554 -0.253 0.000 2.885 189 T HA 0.838 5.188 4.350 0.001 0.000 0.285 189 T C -0.688 173.912 174.700 -0.167 0.000 1.019 189 T CA -0.339 61.669 62.100 -0.153 0.000 1.010 189 T CB 1.527 70.364 68.868 -0.052 0.000 1.022 189 T HN 1.648 nan 8.240 nan 0.000 0.466 190 V N -0.799 119.049 119.914 -0.111 0.000 2.841 190 V HA 0.798 4.918 4.120 0.001 0.000 0.310 190 V C -3.094 173.027 176.094 0.045 0.000 1.090 190 V CA -3.014 59.250 62.300 -0.061 0.000 0.930 190 V CB 1.779 33.518 31.823 -0.141 0.000 1.014 190 V HN 0.776 nan 8.190 nan 0.000 0.425 191 P HA 0.124 nan 4.420 nan 0.000 0.267 191 P C 1.188 178.553 177.300 0.108 0.000 1.205 191 P CA 0.724 63.861 63.100 0.061 0.000 0.765 191 P CB 1.255 32.978 31.700 0.038 0.000 0.828 192 S N 3.262 119.021 115.700 0.098 0.000 2.337 192 S HA -0.319 4.152 4.470 0.001 0.000 0.399 192 S C 1.999 176.702 174.600 0.171 0.000 1.134 192 S CA 2.548 60.810 58.200 0.103 0.000 2.090 192 S CB -1.036 62.194 63.200 0.049 0.000 1.665 192 S HN 0.594 nan 8.310 nan 0.000 0.502 193 S N 1.152 116.933 115.700 0.136 0.000 2.515 193 S HA 0.043 4.513 4.470 0.001 0.000 0.231 193 S C 1.469 176.193 174.600 0.207 0.000 0.987 193 S CA 0.563 58.848 58.200 0.143 0.000 0.936 193 S CB -0.470 62.781 63.200 0.085 0.000 0.766 193 S HN 0.568 nan 8.310 nan 0.000 0.528 194 N N 1.252 120.091 118.700 0.231 0.000 2.309 194 N HA -0.033 4.708 4.740 0.001 0.000 0.182 194 N C 1.159 176.772 175.510 0.172 0.000 1.018 194 N CA 0.763 53.909 53.050 0.160 0.000 0.876 194 N CB -0.593 37.957 38.487 0.105 0.000 0.972 194 N HN 0.431 nan 8.380 nan 0.000 0.434 195 F N 1.697 121.758 119.950 0.185 0.000 2.141 195 F HA -0.231 4.296 4.527 0.001 0.000 0.300 195 F C 2.613 178.466 175.800 0.088 0.000 1.079 195 F CA 1.213 59.334 58.000 0.203 0.000 1.264 195 F CB -1.045 38.057 39.000 0.170 0.000 1.011 195 F HN 0.120 nan 8.300 nan 0.000 0.487 196 G N -0.818 108.128 108.800 0.244 0.000 2.816 196 G HA2 -0.398 3.562 3.960 0.001 0.000 0.229 196 G HA3 -0.398 3.562 3.960 0.001 0.000 0.229 196 G C 1.586 176.534 174.900 0.081 0.000 1.158 196 G CA 2.231 47.410 45.100 0.131 0.000 0.761 196 G HN 0.395 nan 8.290 nan 0.000 0.636 197 T N -1.348 113.229 114.554 0.039 0.000 3.010 197 T HA 0.226 4.576 4.350 0.001 0.000 0.252 197 T C 0.802 175.456 174.700 -0.077 0.000 0.963 197 T CA 0.021 62.117 62.100 -0.007 0.000 0.952 197 T CB 0.279 69.141 68.868 -0.009 0.000 1.182 197 T HN 0.248 nan 8.240 nan 0.000 0.495 198 Q N 2.348 122.067 119.800 -0.134 0.000 2.349 198 Q HA 0.225 4.565 4.340 0.001 0.000 0.287 198 Q C -0.480 175.165 176.000 -0.593 0.000 1.044 198 Q CA 0.915 56.520 55.803 -0.330 0.000 0.918 198 Q CB 0.418 28.943 28.738 -0.355 0.000 1.242 198 Q HN 0.106 nan 8.270 nan 0.000 0.405 199 T N 4.205 118.391 114.554 -0.613 0.000 2.855 199 T HA 0.554 4.904 4.350 0.001 0.000 0.281 199 T C -1.341 172.967 174.700 -0.653 0.000 1.007 199 T CA -0.248 61.544 62.100 -0.513 0.000 1.009 199 T CB 0.272 69.021 68.868 -0.198 0.000 0.983 199 T HN 0.407 nan 8.240 nan 0.000 0.455 200 Y N 1.643 121.974 120.300 0.052 0.000 2.338 200 Y HA 0.524 5.074 4.550 0.001 0.000 0.328 200 Y C 0.614 176.681 175.900 0.278 0.000 0.965 200 Y CA -1.012 57.193 58.100 0.175 0.000 1.208 200 Y CB 1.742 40.263 38.460 0.101 0.000 1.132 200 Y HN 0.532 nan 8.280 nan 0.000 0.469 201 T N 1.796 116.566 114.554 0.361 0.000 2.881 201 T HA 0.495 4.846 4.350 0.001 0.000 0.291 201 T C -0.420 174.167 174.700 -0.189 0.000 0.990 201 T CA -0.770 61.394 62.100 0.107 0.000 0.976 201 T CB 0.026 68.907 68.868 0.021 0.000 0.970 201 T HN 0.858 nan 8.240 nan 0.000 0.438 202 c N 4.054 122.220 118.600 -0.723 0.000 2.463 202 c HA 0.700 5.270 4.570 0.001 0.000 0.380 202 c C 0.154 173.881 174.090 -0.604 0.000 1.264 202 c CA -0.838 54.729 56.329 -1.271 0.000 2.161 202 c CB -1.159 40.197 42.510 -1.923 0.000 2.515 202 c HN 0.955 nan 8.230 nan 0.000 0.565 203 N N 1.796 120.201 118.700 -0.491 0.000 2.424 203 N HA 0.596 5.337 4.740 0.001 0.000 0.271 203 N C -1.040 174.325 175.510 -0.241 0.000 0.985 203 N CA -0.561 52.323 53.050 -0.275 0.000 0.921 203 N CB 1.816 40.195 38.487 -0.180 0.000 1.149 203 N HN 0.659 nan 8.380 nan 0.000 0.492 204 V N 1.151 120.947 119.914 -0.197 0.000 2.513 204 V HA 0.445 4.565 4.120 0.001 0.000 0.299 204 V C -0.525 175.493 176.094 -0.126 0.000 1.035 204 V CA -0.586 61.612 62.300 -0.170 0.000 0.889 204 V CB 1.802 33.518 31.823 -0.178 0.000 0.988 204 V HN 0.649 nan 8.190 nan 0.000 0.440 205 D N 1.855 122.188 120.400 -0.111 0.000 2.602 205 D HA 0.334 4.974 4.640 0.001 0.000 0.245 205 D C -1.489 174.782 176.300 -0.048 0.000 1.325 205 D CA -0.374 53.581 54.000 -0.076 0.000 0.952 205 D CB 1.485 42.241 40.800 -0.074 0.000 1.317 205 D HN 0.775 nan 8.370 nan 0.000 0.577 206 H N 2.964 121.949 119.070 -0.142 0.000 2.860 206 H HA 0.335 4.891 4.556 0.001 0.000 0.312 206 H C 0.500 175.782 175.328 -0.078 0.000 0.995 206 H CA -0.427 55.538 56.048 -0.140 0.000 1.311 206 H CB 1.002 30.661 29.762 -0.172 0.000 1.478 206 H HN 0.108 nan 8.280 nan 0.000 0.508 207 K N 3.909 124.102 120.400 -0.345 0.000 2.098 207 K HA 0.047 4.368 4.320 0.001 0.000 0.203 207 K C -1.040 175.395 176.600 -0.275 0.000 1.051 207 K CA 0.506 56.651 56.287 -0.236 0.000 0.957 207 K CB -0.669 31.735 32.500 -0.159 0.000 0.738 207 K HN 0.465 nan 8.250 nan 0.000 0.447 208 P HA -0.160 nan 4.420 nan 0.000 0.218 208 P C 1.087 178.311 177.300 -0.127 0.000 1.146 208 P CA 1.541 64.490 63.100 -0.252 0.000 0.813 208 P CB 0.012 31.552 31.700 -0.268 0.000 0.778 209 S N -3.088 112.544 115.700 -0.113 0.000 2.578 209 S HA 0.148 4.619 4.470 0.001 0.000 0.231 209 S C 0.647 175.271 174.600 0.040 0.000 0.994 209 S CA -0.292 57.947 58.200 0.066 0.000 0.956 209 S CB -1.024 62.327 63.200 0.251 0.000 0.870 209 S HN 0.006 nan 8.310 nan 0.000 0.494 210 N N 2.574 121.264 118.700 -0.017 0.000 2.650 210 N HA -0.160 4.581 4.740 0.001 0.000 0.272 210 N C -0.510 175.006 175.510 0.011 0.000 1.058 210 N CA 1.288 54.330 53.050 -0.014 0.000 0.765 210 N CB -1.509 36.969 38.487 -0.016 0.000 0.902 210 N HN 0.842 nan 8.380 nan 0.000 0.551 211 T N -0.351 114.220 114.554 0.027 0.000 2.779 211 T HA 0.672 5.022 4.350 0.001 0.000 0.280 211 T C -0.164 174.524 174.700 -0.019 0.000 0.987 211 T CA -0.844 61.263 62.100 0.011 0.000 0.966 211 T CB 1.293 70.175 68.868 0.022 0.000 0.933 211 T HN 0.319 nan 8.240 nan 0.000 0.442 212 K N 3.042 123.420 120.400 -0.036 0.000 2.575 212 K HA 0.582 4.902 4.320 0.001 0.000 0.236 212 K C -1.198 175.364 176.600 -0.063 0.000 0.976 212 K CA -0.824 55.431 56.287 -0.052 0.000 0.985 212 K CB 1.879 34.351 32.500 -0.047 0.000 1.198 212 K HN 0.446 nan 8.250 nan 0.000 0.464 213 V N 1.969 121.832 119.914 -0.085 0.000 2.459 213 V HA 0.263 4.383 4.120 0.001 0.000 0.295 213 V C -0.569 175.456 176.094 -0.115 0.000 1.029 213 V CA -0.828 61.414 62.300 -0.096 0.000 0.874 213 V CB 1.623 33.377 31.823 -0.116 0.000 0.985 213 V HN 0.634 nan 8.190 nan 0.000 0.438 214 D N 3.835 124.177 120.400 -0.098 0.000 2.477 214 D HA 0.301 4.942 4.640 0.001 0.000 0.239 214 D C -0.215 176.030 176.300 -0.092 0.000 1.102 214 D CA -0.452 53.486 54.000 -0.103 0.000 0.901 214 D CB 1.597 42.352 40.800 -0.074 0.000 1.026 214 D HN 0.391 nan 8.370 nan 0.000 0.515 215 K N 1.217 121.545 120.400 -0.120 0.000 2.292 215 K HA 0.247 4.567 4.320 0.001 0.000 0.270 215 K C -0.142 176.427 176.600 -0.051 0.000 1.062 215 K CA -0.475 55.765 56.287 -0.078 0.000 0.916 215 K CB 0.924 33.372 32.500 -0.086 0.000 1.166 215 K HN 0.050 nan 8.250 nan 0.000 0.458 216 T N 2.395 116.952 114.554 0.006 0.000 2.856 216 T HA 0.231 4.581 4.350 0.001 0.000 0.306 216 T C -0.612 174.165 174.700 0.129 0.000 1.062 216 T CA -0.425 61.718 62.100 0.072 0.000 1.083 216 T CB 0.316 69.222 68.868 0.063 0.000 0.984 216 T HN 0.299 nan 8.240 nan 0.000 0.542 217 V N 5.492 125.538 119.914 0.219 0.000 2.284 217 V HA 0.315 4.436 4.120 0.001 0.000 0.274 217 V C 0.039 176.274 176.094 0.235 0.000 1.023 217 V CA -0.856 61.591 62.300 0.245 0.000 0.808 217 V CB 1.055 33.082 31.823 0.339 0.000 1.035 217 V HN 0.812 nan 8.190 nan 0.000 0.445 218 E N 4.969 125.273 120.200 0.173 0.000 2.159 218 E HA 0.138 4.489 4.350 0.001 0.000 0.272 218 E C 0.782 177.480 176.600 0.163 0.000 1.138 218 E CA -0.259 56.234 56.400 0.156 0.000 0.915 218 E CB 0.752 30.517 29.700 0.109 0.000 1.028 218 E HN 0.804 nan 8.360 nan 0.000 0.423 219 R N 0.000 120.624 120.500 0.207 0.000 2.786 219 R HA 0.000 4.340 4.340 0.001 0.000 0.208 219 R CA 0.000 56.199 56.100 0.166 0.000 0.921 219 R CB 0.000 30.391 30.300 0.152 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535