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 3nh7_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS NYTLNWVRQA PGKGLEWVSY DATA SEQUENCE TSSSGSLTGY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARER DATA SEQUENCE WHVRGYFDHW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP K 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 V N 2.676 122.480 119.914 -0.184 0.000 2.694 2 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 2 V C 0.187 176.179 176.094 -0.169 0.000 1.054 2 V CA 0.855 62.990 62.300 -0.275 0.000 1.161 2 V CB 1.027 32.276 31.823 -0.957 0.000 0.916 2 V HN 0.217 nan 8.190 nan 0.000 0.490 3 Q N 4.276 124.071 119.800 -0.009 0.000 2.305 3 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 3 Q C -1.581 174.459 176.000 0.067 0.000 1.046 3 Q CA -0.663 55.153 55.803 0.021 0.000 0.798 3 Q CB 2.546 31.299 28.738 0.025 0.000 1.286 3 Q HN 0.621 nan 8.270 nan 0.000 0.435 4 L N 2.450 123.707 121.223 0.058 0.000 2.406 4 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 4 L C -0.852 176.054 176.870 0.060 0.000 0.980 4 L CA -0.989 53.885 54.840 0.057 0.000 0.831 4 L CB 2.132 44.215 42.059 0.040 0.000 1.253 4 L HN 0.328 nan 8.230 nan 0.000 0.406 5 V N 2.249 122.186 119.914 0.039 0.000 2.443 5 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 5 V C -0.357 175.773 176.094 0.061 0.000 1.021 5 V CA -0.225 62.108 62.300 0.056 0.000 0.848 5 V CB 1.828 33.677 31.823 0.044 0.000 0.998 5 V HN 0.767 nan 8.190 nan 0.000 0.424 6 E N 4.231 124.494 120.200 0.105 0.000 2.374 6 E HA 0.717 5.067 4.350 -0.000 0.000 0.260 6 E C 0.111 176.782 176.600 0.118 0.000 1.101 6 E CA 0.167 56.663 56.400 0.160 0.000 0.907 6 E CB 1.388 31.233 29.700 0.242 0.000 1.014 6 E HN 1.078 nan 8.360 nan 0.000 0.427 7 S N -0.710 115.062 115.700 0.120 0.000 2.643 7 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 7 S C 0.514 175.142 174.600 0.046 0.000 1.166 7 S CA -0.492 57.750 58.200 0.070 0.000 0.815 7 S CB 1.471 64.702 63.200 0.052 0.000 1.139 7 S HN 0.999 nan 8.310 nan 0.000 0.472 8 G N -0.567 108.241 108.800 0.014 0.000 2.179 8 G HA2 0.076 4.036 3.960 -0.000 0.000 0.220 8 G HA3 0.076 4.036 3.960 -0.000 0.000 0.220 8 G C 0.700 175.566 174.900 -0.057 0.000 0.990 8 G CA 0.140 45.227 45.100 -0.023 0.000 0.646 8 G HN 1.577 nan 8.290 nan 0.000 0.517 9 G N -0.258 108.520 108.800 -0.036 0.000 2.699 9 G HA2 0.712 4.672 3.960 -0.000 0.000 0.246 9 G HA3 0.712 4.672 3.960 -0.000 0.000 0.246 9 G C 0.641 175.525 174.900 -0.027 0.000 1.219 9 G CA 1.025 46.099 45.100 -0.042 0.000 0.866 9 G HN 1.779 nan 8.290 nan 0.000 0.572 10 G N -1.319 107.469 108.800 -0.021 0.000 2.341 10 G HA2 0.352 4.312 3.960 -0.000 0.000 0.293 10 G HA3 0.352 4.312 3.960 -0.000 0.000 0.293 10 G C -1.426 173.474 174.900 0.000 0.000 1.298 10 G CA -0.888 44.209 45.100 -0.004 0.000 0.868 10 G HN 0.804 nan 8.290 nan 0.000 0.540 11 L N 0.250 121.481 121.223 0.014 0.000 2.334 11 L HA 0.758 5.098 4.340 -0.000 0.000 0.277 11 L C -0.226 176.646 176.870 0.003 0.000 1.075 11 L CA -0.762 54.093 54.840 0.024 0.000 0.804 11 L CB 1.402 43.492 42.059 0.053 0.000 1.174 11 L HN 0.530 nan 8.230 nan 0.000 0.438 12 V N 2.621 122.533 119.914 -0.004 0.000 3.012 12 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 12 V C -0.733 175.350 176.094 -0.019 0.000 1.166 12 V CA -0.989 61.300 62.300 -0.018 0.000 0.974 12 V CB 1.772 33.572 31.823 -0.037 0.000 1.040 12 V HN 0.690 nan 8.190 nan 0.000 0.428 13 Q N 2.188 121.974 119.800 -0.022 0.000 2.299 13 Q HA 0.364 4.704 4.340 -0.000 0.000 0.246 13 Q C -2.472 173.512 176.000 -0.026 0.000 0.935 13 Q CA -1.701 54.085 55.803 -0.029 0.000 0.887 13 Q CB 1.229 29.951 28.738 -0.027 0.000 1.223 13 Q HN 0.461 nan 8.270 nan 0.000 0.439 14 P HA -0.074 nan 4.420 nan 0.000 0.261 14 P C 0.380 177.669 177.300 -0.018 0.000 1.183 14 P CA 1.110 64.198 63.100 -0.021 0.000 0.761 14 P CB 0.319 32.002 31.700 -0.028 0.000 0.785 15 G N 1.833 110.626 108.800 -0.011 0.000 2.194 15 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.236 15 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.236 15 G C 0.593 175.483 174.900 -0.017 0.000 0.987 15 G CA -0.186 44.906 45.100 -0.012 0.000 0.635 15 G HN 0.876 nan 8.290 nan 0.000 0.520 16 G N -0.185 108.601 108.800 -0.022 0.000 2.563 16 G HA2 0.742 4.702 3.960 -0.000 0.000 0.283 16 G HA3 0.742 4.702 3.960 -0.000 0.000 0.283 16 G C 0.258 175.132 174.900 -0.043 0.000 1.309 16 G CA 0.826 45.907 45.100 -0.032 0.000 1.022 16 G HN 1.677 nan 8.290 nan 0.000 0.501 17 S N -1.534 114.129 115.700 -0.062 0.000 2.595 17 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 17 S C -1.084 173.444 174.600 -0.119 0.000 1.117 17 S CA -0.862 57.282 58.200 -0.094 0.000 0.873 17 S CB 2.052 65.200 63.200 -0.087 0.000 1.108 17 S HN 0.584 nan 8.310 nan 0.000 0.477 18 L N 0.792 121.907 121.223 -0.179 0.000 2.445 18 L HA 0.609 4.949 4.340 -0.000 0.000 0.262 18 L C -0.949 175.773 176.870 -0.248 0.000 0.974 18 L CA -0.598 54.123 54.840 -0.198 0.000 0.822 18 L CB 2.571 44.485 42.059 -0.240 0.000 1.339 18 L HN 0.921 nan 8.230 nan 0.000 0.409 19 R N 3.639 124.025 120.500 -0.190 0.000 2.360 19 R HA 0.614 4.954 4.340 -0.000 0.000 0.318 19 R C -1.380 174.831 176.300 -0.148 0.000 0.950 19 R CA -0.528 55.463 56.100 -0.182 0.000 0.837 19 R CB 1.069 31.302 30.300 -0.112 0.000 1.165 19 R HN 0.538 nan 8.270 nan 0.000 0.458 20 L N 2.709 123.784 121.223 -0.246 0.000 2.357 20 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 20 L C -0.140 176.787 176.870 0.095 0.000 1.080 20 L CA -0.630 54.101 54.840 -0.183 0.000 0.803 20 L CB 1.836 43.569 42.059 -0.544 0.000 1.174 20 L HN 0.660 nan 8.230 nan 0.000 0.443 21 S N 0.600 116.418 115.700 0.196 0.000 2.568 21 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 21 S C -0.927 173.794 174.600 0.202 0.000 1.089 21 S CA -0.712 57.591 58.200 0.172 0.000 0.945 21 S CB 2.190 65.453 63.200 0.105 0.000 1.077 21 S HN 0.804 nan 8.310 nan 0.000 0.485 22 c N 1.279 119.899 118.600 0.034 0.000 2.516 22 c HA 0.864 5.434 4.570 -0.000 0.000 0.338 22 c C -0.037 173.975 174.090 -0.130 0.000 1.132 22 c CA -0.671 55.646 56.329 -0.019 0.000 1.310 22 c CB -0.477 41.986 42.510 -0.079 0.000 1.898 22 c HN 1.034 nan 8.230 nan 0.000 0.452 23 A N 4.002 126.756 122.820 -0.110 0.000 2.366 23 A HA 0.790 5.110 4.320 -0.000 0.000 0.272 23 A C 0.444 177.946 177.584 -0.136 0.000 1.135 23 A CA 0.359 52.293 52.037 -0.172 0.000 0.804 23 A CB 0.406 19.332 19.000 -0.122 0.000 1.064 23 A HN 2.253 nan 8.150 nan 0.000 0.499 24 A N 2.412 125.090 122.820 -0.238 0.000 2.324 24 A HA 0.827 5.147 4.320 -0.000 0.000 0.330 24 A C 0.268 177.730 177.584 -0.202 0.000 1.165 24 A CA 0.123 52.101 52.037 -0.097 0.000 0.813 24 A CB 0.836 19.869 19.000 0.056 0.000 1.197 24 A HN 1.927 nan 8.150 nan 0.000 0.484 25 S N -0.083 115.583 115.700 -0.058 0.000 2.651 25 S HA 0.768 5.237 4.470 -0.000 0.000 0.279 25 S C 0.511 175.131 174.600 0.033 0.000 1.148 25 S CA -0.002 58.136 58.200 -0.104 0.000 0.837 25 S CB 1.155 64.314 63.200 -0.069 0.000 1.138 25 S HN 2.589 nan 8.310 nan 0.000 0.478 26 G N -0.050 108.750 108.800 -0.001 0.000 2.159 26 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.256 26 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.256 26 G C -0.223 174.801 174.900 0.207 0.000 0.977 26 G CA 0.697 45.847 45.100 0.084 0.000 0.652 26 G HN 1.937 nan 8.290 nan 0.000 0.531 27 F N -1.964 117.968 119.950 -0.030 0.000 2.686 27 F HA 0.750 5.276 4.527 -0.000 0.000 0.311 27 F C -0.240 175.614 175.800 0.090 0.000 1.128 27 F CA -1.040 56.962 58.000 0.004 0.000 0.946 27 F CB 0.965 39.890 39.000 -0.125 0.000 1.336 27 F HN 0.389 nan 8.300 nan 0.000 0.457 28 T N 2.047 116.716 114.554 0.192 0.000 2.738 28 T HA 0.161 4.511 4.350 -0.000 0.000 0.294 28 T C 0.648 175.430 174.700 0.137 0.000 0.914 28 T CA -0.187 61.965 62.100 0.086 0.000 1.052 28 T CB -0.465 68.481 68.868 0.130 0.000 0.897 28 T HN 0.628 nan 8.240 nan 0.000 0.522 29 F N 4.560 124.324 119.950 -0.310 0.000 2.120 29 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 29 F C 2.366 178.216 175.800 0.083 0.000 1.095 29 F CA 2.154 59.990 58.000 -0.273 0.000 1.249 29 F CB -0.320 38.482 39.000 -0.329 0.000 0.995 29 F HN 0.722 nan 8.300 nan 0.000 0.480 30 S N -1.397 114.337 115.700 0.057 0.000 2.710 30 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 30 S C 1.040 175.630 174.600 -0.017 0.000 0.948 30 S CA 0.152 58.332 58.200 -0.034 0.000 0.949 30 S CB -0.953 62.268 63.200 0.036 0.000 0.778 30 S HN 0.556 nan 8.310 nan 0.000 0.498 31 N N -0.441 118.295 118.700 0.059 0.000 2.282 31 N HA 0.192 4.932 4.740 -0.000 0.000 0.185 31 N C -1.054 174.313 175.510 -0.237 0.000 1.099 31 N CA 0.200 53.210 53.050 -0.066 0.000 0.878 31 N CB 0.369 38.824 38.487 -0.053 0.000 0.993 31 N HN 0.376 nan 8.380 nan 0.000 0.481 32 Y N 0.399 120.684 120.300 -0.024 0.000 2.485 32 Y HA 0.233 4.783 4.550 -0.000 0.000 0.345 32 Y C 0.349 176.189 175.900 -0.100 0.000 0.998 32 Y CA -1.347 56.729 58.100 -0.039 0.000 1.059 32 Y CB 1.261 39.728 38.460 0.012 0.000 1.234 32 Y HN -0.162 nan 8.280 nan 0.000 0.461 33 T N 1.710 116.317 114.554 0.088 0.000 2.913 33 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 33 T C -0.457 174.269 174.700 0.043 0.000 1.029 33 T CA -0.623 61.521 62.100 0.072 0.000 1.104 33 T CB 0.555 69.508 68.868 0.143 0.000 0.964 33 T HN 0.302 nan 8.240 nan 0.000 0.532 34 L N 2.265 123.481 121.223 -0.012 0.000 2.319 34 L HA 0.592 4.931 4.340 -0.000 0.000 0.267 34 L C 0.203 177.008 176.870 -0.107 0.000 1.011 34 L CA -0.743 54.027 54.840 -0.116 0.000 0.818 34 L CB 1.853 43.812 42.059 -0.165 0.000 1.316 34 L HN 0.828 nan 8.230 nan 0.000 0.432 35 N N 0.486 119.007 118.700 -0.300 0.000 2.321 35 N HA 0.386 5.126 4.740 -0.000 0.000 0.290 35 N C -1.629 173.607 175.510 -0.455 0.000 1.212 35 N CA -0.461 52.450 53.050 -0.231 0.000 0.767 35 N CB 2.299 40.621 38.487 -0.275 0.000 1.494 35 N HN 0.402 nan 8.380 nan 0.000 0.479 36 W N 0.893 122.137 121.300 -0.094 0.000 2.433 36 W HA 0.544 5.204 4.660 -0.000 0.000 0.315 36 W C -0.233 176.240 176.519 -0.078 0.000 1.087 36 W CA -0.478 56.842 57.345 -0.041 0.000 1.205 36 W CB 1.194 30.681 29.460 0.045 0.000 1.288 36 W HN -0.024 nan 8.180 nan 0.000 0.504 37 V N 4.045 124.118 119.914 0.264 0.000 2.823 37 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 37 V C -0.160 176.153 176.094 0.366 0.000 1.072 37 V CA -1.322 61.153 62.300 0.292 0.000 0.937 37 V CB 1.906 33.928 31.823 0.331 0.000 1.013 37 V HN 0.616 nan 8.190 nan 0.000 0.430 38 R N 2.654 123.267 120.500 0.188 0.000 2.888 38 R HA 0.839 5.178 4.340 -0.000 0.000 0.266 38 R C -1.216 175.116 176.300 0.054 0.000 1.020 38 R CA -0.910 55.138 56.100 -0.087 0.000 0.963 38 R CB 2.327 32.235 30.300 -0.653 0.000 1.197 38 R HN 0.645 nan 8.270 nan 0.000 0.481 39 Q N 1.479 121.266 119.800 -0.021 0.000 2.334 39 Q HA 0.406 4.746 4.340 -0.000 0.000 0.249 39 Q C -1.610 174.400 176.000 0.017 0.000 0.909 39 Q CA -0.532 55.313 55.803 0.071 0.000 0.823 39 Q CB 2.227 31.095 28.738 0.216 0.000 1.353 39 Q HN 0.874 nan 8.270 nan 0.000 0.433 40 A N 4.892 127.723 122.820 0.020 0.000 2.462 40 A HA 0.477 4.797 4.320 -0.000 0.000 0.243 40 A C -2.238 175.372 177.584 0.044 0.000 1.076 40 A CA -0.963 51.091 52.037 0.027 0.000 0.773 40 A CB -0.222 18.795 19.000 0.029 0.000 1.010 40 A HN 0.565 nan 8.150 nan 0.000 0.493 41 P HA 0.042 nan 4.420 nan 0.000 0.257 41 P C 1.092 178.423 177.300 0.053 0.000 1.153 41 P CA 2.235 65.368 63.100 0.055 0.000 0.762 41 P CB 0.093 31.827 31.700 0.057 0.000 0.743 42 G N 1.591 110.425 108.800 0.056 0.000 2.189 42 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 42 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 42 G C 0.399 175.327 174.900 0.047 0.000 0.975 42 G CA 0.298 45.429 45.100 0.051 0.000 0.644 42 G HN 0.503 nan 8.290 nan 0.000 0.537 43 K N 0.019 120.449 120.400 0.049 0.000 2.380 43 K HA 0.709 5.029 4.320 -0.000 0.000 0.243 43 K C 1.069 177.702 176.600 0.056 0.000 1.071 43 K CA -0.005 56.311 56.287 0.048 0.000 0.942 43 K CB 0.394 32.921 32.500 0.045 0.000 1.324 43 K HN 0.292 nan 8.250 nan 0.000 0.517 44 G N 0.039 108.875 108.800 0.059 0.000 2.543 44 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 44 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 44 G C -0.429 174.531 174.900 0.100 0.000 1.310 44 G CA -0.719 44.422 45.100 0.069 0.000 1.025 44 G HN 0.271 nan 8.290 nan 0.000 0.502 45 L N -0.009 121.286 121.223 0.120 0.000 2.326 45 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 45 L C 0.249 177.244 176.870 0.210 0.000 1.092 45 L CA -0.156 54.797 54.840 0.188 0.000 0.810 45 L CB 1.305 43.495 42.059 0.218 0.000 1.153 45 L HN 0.545 nan 8.230 nan 0.000 0.439 46 E N 2.787 123.124 120.200 0.229 0.000 2.216 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.260 46 E C -1.287 175.499 176.600 0.310 0.000 0.880 46 E CA -0.820 55.723 56.400 0.238 0.000 0.765 46 E CB 1.195 30.985 29.700 0.149 0.000 1.174 46 E HN 0.469 nan 8.360 nan 0.000 0.417 47 W N 5.248 126.674 121.300 0.209 0.000 2.231 47 W HA 0.080 4.739 4.660 -0.000 0.000 0.341 47 W C -0.294 176.358 176.519 0.221 0.000 1.298 47 W CA 0.258 57.742 57.345 0.231 0.000 1.266 47 W CB 0.849 30.454 29.460 0.241 0.000 1.172 47 W HN 0.397 nan 8.180 nan 0.000 0.568 48 V N 3.099 122.519 119.914 -0.822 0.000 3.058 48 V HA 0.212 4.332 4.120 -0.000 0.000 0.233 48 V C 0.241 175.687 176.094 -1.079 0.000 1.255 48 V CA 0.925 62.858 62.300 -0.611 0.000 1.267 48 V CB 0.290 32.093 31.823 -0.035 0.000 1.049 48 V HN 0.591 nan 8.190 nan 0.000 0.486 49 S N -0.791 114.231 115.700 -1.130 0.000 2.578 49 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 49 S C -2.021 172.618 174.600 0.066 0.000 1.145 49 S CA -0.522 57.321 58.200 -0.596 0.000 0.835 49 S CB 1.702 64.741 63.200 -0.268 0.000 1.104 49 S HN 0.518 nan 8.310 nan 0.000 0.458 50 Y N 0.089 120.475 120.300 0.142 0.000 2.576 50 Y HA 0.859 5.409 4.550 -0.000 0.000 0.346 50 Y C -0.857 175.076 175.900 0.055 0.000 1.018 50 Y CA -0.776 57.438 58.100 0.191 0.000 1.050 50 Y CB 1.695 40.362 38.460 0.345 0.000 1.280 50 Y HN 0.578 nan 8.280 nan 0.000 0.474 51 T N 1.205 115.774 114.554 0.024 0.000 2.879 51 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 51 T C -0.445 174.342 174.700 0.144 0.000 0.993 51 T CA -0.838 61.219 62.100 -0.072 0.000 0.975 51 T CB 0.992 69.850 68.868 -0.016 0.000 0.981 51 T HN 0.944 nan 8.240 nan 0.000 0.439 52 S N 2.309 118.121 115.700 0.186 0.000 2.572 52 S HA 0.062 4.531 4.470 -0.000 0.000 0.267 52 S C 1.872 176.486 174.600 0.023 0.000 1.361 52 S CA -0.032 58.257 58.200 0.149 0.000 1.009 52 S CB 0.235 63.510 63.200 0.125 0.000 0.888 52 S HN 0.972 nan 8.310 nan 0.000 0.553 53 S N 1.148 116.835 115.700 -0.022 0.000 2.381 53 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 53 S C 1.926 176.488 174.600 -0.063 0.000 1.052 53 S CA 1.608 59.765 58.200 -0.072 0.000 1.068 53 S CB -1.488 61.660 63.200 -0.087 0.000 0.918 53 S HN 1.274 nan 8.310 nan 0.000 0.448 54 S N 0.751 116.431 115.700 -0.032 0.000 2.562 54 S HA 0.368 4.837 4.470 -0.000 0.000 0.221 54 S C 1.653 176.255 174.600 0.003 0.000 0.975 54 S CA 0.820 59.012 58.200 -0.013 0.000 0.918 54 S CB -0.753 62.442 63.200 -0.009 0.000 0.772 54 S HN 1.663 nan 8.310 nan 0.000 0.531 55 G N 1.078 109.879 108.800 0.002 0.000 2.162 55 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 55 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 55 G C 1.040 175.948 174.900 0.013 0.000 0.976 55 G CA 0.981 46.089 45.100 0.013 0.000 0.655 55 G HN 1.372 nan 8.290 nan 0.000 0.533 56 S N -1.475 114.234 115.700 0.015 0.000 2.470 56 S HA 0.482 4.952 4.470 -0.000 0.000 0.225 56 S C 0.821 175.432 174.600 0.017 0.000 1.006 56 S CA 0.604 58.815 58.200 0.018 0.000 0.934 56 S CB 0.318 63.529 63.200 0.018 0.000 0.778 56 S HN 0.367 nan 8.310 nan 0.000 0.517 57 L N 1.333 122.568 121.223 0.020 0.000 2.325 57 L HA 0.746 5.085 4.340 -0.000 0.000 0.278 57 L C -0.015 176.760 176.870 -0.159 0.000 1.023 57 L CA 0.137 54.993 54.840 0.027 0.000 0.811 57 L CB 1.438 43.596 42.059 0.165 0.000 1.249 57 L HN 0.133 nan 8.230 nan 0.000 0.431 58 T N 1.083 115.443 114.554 -0.324 0.000 3.012 58 T HA 0.789 5.139 4.350 -0.000 0.000 0.330 58 T C -0.796 173.523 174.700 -0.634 0.000 1.321 58 T CA -0.509 61.214 62.100 -0.628 0.000 1.067 58 T CB 1.851 70.578 68.868 -0.235 0.000 1.235 58 T HN 0.860 nan 8.240 nan 0.000 0.479 59 G N 1.668 109.934 108.800 -0.891 0.000 2.718 59 G HA2 0.702 4.662 3.960 -0.000 0.000 0.295 59 G HA3 0.702 4.662 3.960 -0.000 0.000 0.295 59 G C -2.451 172.243 174.900 -0.343 0.000 1.421 59 G CA -0.467 44.529 45.100 -0.172 0.000 0.902 59 G HN 0.547 nan 8.290 nan 0.000 0.501 60 Y N -0.341 120.122 120.300 0.272 0.000 2.553 60 Y HA 0.689 5.239 4.550 -0.000 0.000 0.347 60 Y C 0.577 176.546 175.900 0.116 0.000 1.019 60 Y CA -0.659 57.458 58.100 0.029 0.000 1.032 60 Y CB 2.297 40.762 38.460 0.009 0.000 1.284 60 Y HN 0.844 nan 8.280 nan 0.000 0.466 61 A N 0.782 123.646 122.820 0.073 0.000 2.351 61 A HA 0.215 4.535 4.320 -0.000 0.000 0.257 61 A C 0.663 178.331 177.584 0.139 0.000 1.087 61 A CA -0.272 51.884 52.037 0.200 0.000 0.798 61 A CB 0.163 19.217 19.000 0.089 0.000 1.033 61 A HN 0.884 nan 8.150 nan 0.000 0.488 62 D N 0.915 121.401 120.400 0.143 0.000 2.221 62 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 62 D C 2.167 178.466 176.300 -0.002 0.000 0.982 62 D CA 2.024 56.068 54.000 0.073 0.000 0.857 62 D CB -0.101 40.744 40.800 0.074 0.000 0.934 62 D HN 0.645 nan 8.370 nan 0.000 0.475 63 S N -0.444 115.245 115.700 -0.017 0.000 2.555 63 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 63 S C 1.773 176.241 174.600 -0.220 0.000 0.978 63 S CA 0.875 59.024 58.200 -0.084 0.000 0.934 63 S CB 0.048 63.216 63.200 -0.053 0.000 0.766 63 S HN 0.243 nan 8.310 nan 0.000 0.533 64 V N -3.570 116.184 119.914 -0.268 0.000 3.426 64 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 64 V C 0.339 176.203 176.094 -0.385 0.000 1.530 64 V CA -0.545 61.424 62.300 -0.552 0.000 1.021 64 V CB -0.564 30.742 31.823 -0.862 0.000 0.824 64 V HN 0.193 nan 8.190 nan 0.000 0.432 65 K N 1.687 121.960 120.400 -0.212 0.000 2.511 65 K HA 0.235 4.554 4.320 -0.000 0.000 0.277 65 K C 1.374 177.811 176.600 -0.272 0.000 1.025 65 K CA 1.505 57.643 56.287 -0.249 0.000 1.112 65 K CB -0.054 32.407 32.500 -0.066 0.000 0.859 65 K HN 1.007 nan 8.250 nan 0.000 0.485 66 G N 3.723 112.303 108.800 -0.368 0.000 2.225 66 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 66 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 66 G C 0.843 175.653 174.900 -0.150 0.000 0.988 66 G CA 0.481 45.447 45.100 -0.223 0.000 0.625 66 G HN 0.725 nan 8.290 nan 0.000 0.527 67 R N -1.337 119.078 120.500 -0.142 0.000 2.250 67 R HA 0.381 4.721 4.340 -0.000 0.000 0.194 67 R C 0.103 176.550 176.300 0.246 0.000 0.927 67 R CA 0.244 56.350 56.100 0.011 0.000 1.052 67 R CB 0.395 30.680 30.300 -0.024 0.000 1.055 67 R HN 0.262 nan 8.270 nan 0.000 0.537 68 F N 0.682 120.514 119.950 -0.196 0.000 2.492 68 F HA 0.414 4.941 4.527 -0.000 0.000 0.327 68 F C 0.075 175.786 175.800 -0.150 0.000 1.079 68 F CA -1.206 56.708 58.000 -0.143 0.000 0.967 68 F CB 2.102 41.063 39.000 -0.065 0.000 1.169 68 F HN -0.310 nan 8.300 nan 0.000 0.472 69 T N 4.245 118.885 114.554 0.143 0.000 2.881 69 T HA 0.470 4.820 4.350 -0.000 0.000 0.291 69 T C -0.351 174.494 174.700 0.242 0.000 0.990 69 T CA -0.384 61.834 62.100 0.197 0.000 0.976 69 T CB 1.496 70.408 68.868 0.073 0.000 0.970 69 T HN 0.472 nan 8.240 nan 0.000 0.438 70 I N 3.287 124.080 120.570 0.373 0.000 2.713 70 I HA 0.685 4.855 4.170 -0.000 0.000 0.300 70 I C -0.004 176.243 176.117 0.217 0.000 1.009 70 I CA 0.297 61.754 61.300 0.262 0.000 1.305 70 I CB 0.845 38.941 38.000 0.160 0.000 1.430 70 I HN 0.892 nan 8.210 nan 0.000 0.546 71 S N 5.491 121.347 115.700 0.259 0.000 2.627 71 S HA 0.634 5.104 4.470 -0.000 0.000 0.268 71 S C -1.198 173.605 174.600 0.338 0.000 1.130 71 S CA -1.193 57.148 58.200 0.234 0.000 0.819 71 S CB 1.647 64.963 63.200 0.193 0.000 1.100 71 S HN 0.886 nan 8.310 nan 0.000 0.465 72 R N -0.268 120.412 120.500 0.299 0.000 2.740 72 R HA 0.800 5.140 4.340 -0.000 0.000 0.273 72 R C -2.194 174.309 176.300 0.338 0.000 0.998 72 R CA -0.767 55.535 56.100 0.337 0.000 0.900 72 R CB 1.311 31.760 30.300 0.248 0.000 1.223 72 R HN 0.534 nan 8.270 nan 0.000 0.466 73 D N 0.937 121.553 120.400 0.360 0.000 2.446 73 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 73 D C -0.461 175.974 176.300 0.226 0.000 1.137 73 D CA -0.581 53.581 54.000 0.270 0.000 0.890 73 D CB 0.962 41.938 40.800 0.293 0.000 1.071 73 D HN 0.550 nan 8.370 nan 0.000 0.528 74 N N 1.239 120.082 118.700 0.239 0.000 2.573 74 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 74 N C 1.242 176.827 175.510 0.125 0.000 1.107 74 N CA 0.288 53.497 53.050 0.264 0.000 0.918 74 N CB 0.389 39.001 38.487 0.208 0.000 0.966 74 N HN 0.256 nan 8.380 nan 0.000 0.448 75 S N 0.714 116.459 115.700 0.075 0.000 2.325 75 S HA 0.030 4.500 4.470 -0.000 0.000 0.214 75 S C 0.958 175.547 174.600 -0.018 0.000 1.031 75 S CA 0.832 59.049 58.200 0.028 0.000 0.972 75 S CB 0.241 63.460 63.200 0.032 0.000 0.908 75 S HN 0.308 nan 8.310 nan 0.000 0.453 76 K N 1.574 121.959 120.400 -0.025 0.000 2.202 76 K HA 0.190 4.510 4.320 -0.000 0.000 0.238 76 K C -0.308 176.156 176.600 -0.227 0.000 1.070 76 K CA -0.113 56.120 56.287 -0.091 0.000 0.859 76 K CB 0.124 32.599 32.500 -0.042 0.000 1.140 76 K HN 0.004 nan 8.250 nan 0.000 0.515 77 N N 0.818 119.273 118.700 -0.408 0.000 2.735 77 N HA 0.166 4.906 4.740 -0.000 0.000 0.312 77 N C -1.558 173.267 175.510 -1.142 0.000 1.843 77 N CA -0.031 52.466 53.050 -0.921 0.000 0.945 77 N CB 1.059 39.088 38.487 -0.764 0.000 1.299 77 N HN 0.381 nan 8.380 nan 0.000 0.489 78 T N 0.394 114.491 114.554 -0.761 0.000 2.861 78 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 78 T C -0.415 174.065 174.700 -0.367 0.000 1.003 78 T CA -0.504 61.263 62.100 -0.555 0.000 0.977 78 T CB 2.188 70.753 68.868 -0.504 0.000 0.996 78 T HN 0.068 nan 8.240 nan 0.000 0.448 79 L N 3.175 124.241 121.223 -0.261 0.000 2.334 79 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 79 L C -1.694 175.057 176.870 -0.199 0.000 1.036 79 L CA -0.447 54.361 54.840 -0.054 0.000 0.807 79 L CB 0.735 42.813 42.059 0.031 0.000 1.231 79 L HN 0.650 nan 8.230 nan 0.000 0.438 80 Y N 3.964 124.491 120.300 0.377 0.000 2.570 80 Y HA 0.690 5.239 4.550 -0.000 0.000 0.345 80 Y C -0.975 175.130 175.900 0.342 0.000 1.014 80 Y CA -0.867 57.431 58.100 0.330 0.000 1.063 80 Y CB 1.993 40.536 38.460 0.139 0.000 1.272 80 Y HN 0.495 nan 8.280 nan 0.000 0.477 81 L N 2.607 123.889 121.223 0.098 0.000 2.471 81 L HA 0.437 4.777 4.340 -0.000 0.000 0.263 81 L C -1.076 175.578 176.870 -0.359 0.000 0.985 81 L CA -0.627 54.005 54.840 -0.346 0.000 0.868 81 L CB 1.296 42.589 42.059 -1.276 0.000 1.203 81 L HN 0.617 nan 8.230 nan 0.000 0.429 82 Q N 4.494 124.173 119.800 -0.202 0.000 2.293 82 Q HA 0.491 4.831 4.340 -0.000 0.000 0.263 82 Q C -1.208 174.568 176.000 -0.373 0.000 1.002 82 Q CA 0.721 56.386 55.803 -0.231 0.000 0.910 82 Q CB 0.848 29.516 28.738 -0.117 0.000 1.185 82 Q HN 0.650 nan 8.270 nan 0.000 0.401 83 M N 4.245 123.536 119.600 -0.514 0.000 2.072 83 M HA 0.418 4.898 4.480 -0.000 0.000 0.331 83 M C -0.666 175.486 176.300 -0.247 0.000 1.004 83 M CA -0.094 54.782 55.300 -0.706 0.000 0.952 83 M CB 1.387 33.306 32.600 -1.134 0.000 1.511 83 M HN 0.592 nan 8.290 nan 0.000 0.422 84 N N 0.020 118.711 118.700 -0.016 0.000 2.525 84 N HA 0.476 5.216 4.740 -0.000 0.000 0.288 84 N C -0.401 175.158 175.510 0.080 0.000 1.242 84 N CA -0.947 52.110 53.050 0.011 0.000 0.905 84 N CB 1.479 39.962 38.487 -0.007 0.000 1.258 84 N HN 0.604 nan 8.380 nan 0.000 0.551 85 S N 0.151 115.869 115.700 0.030 0.000 3.491 85 S HA -0.164 4.306 4.470 -0.000 0.000 0.371 85 S C 0.121 174.755 174.600 0.057 0.000 0.980 85 S CA 0.139 58.355 58.200 0.028 0.000 1.204 85 S CB -1.592 61.615 63.200 0.013 0.000 0.915 85 S HN 0.355 nan 8.310 nan 0.000 0.482 86 L N 0.879 122.139 121.223 0.061 0.000 2.483 86 L HA 0.194 4.534 4.340 -0.000 0.000 0.276 86 L C 1.206 178.104 176.870 0.046 0.000 1.213 86 L CA 0.595 55.485 54.840 0.084 0.000 0.843 86 L CB 0.253 42.336 42.059 0.040 0.000 1.107 86 L HN 0.350 nan 8.230 nan 0.000 0.487 87 R N 1.209 121.743 120.500 0.056 0.000 2.854 87 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 87 R C 0.697 177.015 176.300 0.030 0.000 0.996 87 R CA -0.388 55.727 56.100 0.025 0.000 0.961 87 R CB 1.592 31.899 30.300 0.012 0.000 1.182 87 R HN 0.736 nan 8.270 nan 0.000 0.479 88 A N 1.470 124.293 122.820 0.006 0.000 1.927 88 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 88 A C 1.522 179.119 177.584 0.021 0.000 1.185 88 A CA 1.913 53.950 52.037 0.001 0.000 0.639 88 A CB -0.380 18.605 19.000 -0.024 0.000 0.820 88 A HN 0.782 nan 8.150 nan 0.000 0.451 89 E N 0.418 120.630 120.200 0.021 0.000 2.265 89 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 89 E C 1.137 177.776 176.600 0.066 0.000 0.996 89 E CA 1.124 57.541 56.400 0.029 0.000 0.832 89 E CB -0.182 29.526 29.700 0.012 0.000 0.756 89 E HN 0.588 nan 8.360 nan 0.000 0.491 90 D N 0.022 120.485 120.400 0.105 0.000 2.355 90 D HA -0.057 4.582 4.640 -0.000 0.000 0.218 90 D C 0.445 176.895 176.300 0.250 0.000 1.004 90 D CA 0.555 54.685 54.000 0.217 0.000 0.880 90 D CB -0.113 40.860 40.800 0.289 0.000 0.911 90 D HN 0.152 nan 8.370 nan 0.000 0.528 91 T N -0.157 114.486 114.554 0.147 0.000 2.834 91 T HA 0.458 4.807 4.350 -0.000 0.000 0.298 91 T C -0.190 174.585 174.700 0.125 0.000 0.966 91 T CA -0.260 61.926 62.100 0.144 0.000 1.141 91 T CB 0.851 69.767 68.868 0.081 0.000 0.905 91 T HN 0.099 nan 8.240 nan 0.000 0.535 92 A N 3.816 126.732 122.820 0.159 0.000 2.483 92 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 92 A C -0.994 176.610 177.584 0.033 0.000 1.077 92 A CA -0.798 51.249 52.037 0.017 0.000 0.633 92 A CB 0.854 19.749 19.000 -0.175 0.000 1.318 92 A HN 0.813 nan 8.150 nan 0.000 0.455 93 V N 0.964 120.833 119.914 -0.076 0.000 2.465 93 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 93 V C -1.130 174.805 176.094 -0.264 0.000 1.045 93 V CA 0.087 62.319 62.300 -0.113 0.000 0.938 93 V CB 0.696 32.406 31.823 -0.189 0.000 0.986 93 V HN 0.638 nan 8.190 nan 0.000 0.467 94 Y N 4.490 124.702 120.300 -0.146 0.000 2.331 94 Y HA 0.561 5.110 4.550 -0.000 0.000 0.338 94 Y C -0.345 175.594 175.900 0.065 0.000 0.992 94 Y CA -0.477 57.639 58.100 0.027 0.000 1.121 94 Y CB 1.251 39.726 38.460 0.025 0.000 1.184 94 Y HN 0.519 nan 8.280 nan 0.000 0.469 95 Y N 1.942 122.526 120.300 0.474 0.000 2.377 95 Y HA 0.474 5.024 4.550 -0.000 0.000 0.339 95 Y C 0.141 176.122 175.900 0.135 0.000 1.011 95 Y CA -1.463 56.848 58.100 0.352 0.000 1.093 95 Y CB 1.244 39.957 38.460 0.421 0.000 1.201 95 Y HN 0.704 nan 8.280 nan 0.000 0.455 96 c N 1.301 119.882 118.600 -0.031 0.000 2.350 96 c HA 0.985 5.554 4.570 -0.000 0.000 0.348 96 c C 0.024 173.861 174.090 -0.421 0.000 1.260 96 c CA -0.654 55.327 56.329 -0.581 0.000 1.966 96 c CB -0.331 41.599 42.510 -0.966 0.000 2.380 96 c HN 0.978 nan 8.230 nan 0.000 0.535 97 A N 4.187 126.620 122.820 -0.645 0.000 2.422 97 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 97 A C -0.441 176.773 177.584 -0.618 0.000 1.041 97 A CA -0.619 50.925 52.037 -0.822 0.000 0.708 97 A CB 1.060 19.104 19.000 -1.594 0.000 1.257 97 A HN 1.009 nan 8.150 nan 0.000 0.414 98 R N 1.696 121.939 120.500 -0.429 0.000 2.265 98 R HA 0.269 4.609 4.340 -0.000 0.000 0.314 98 R C -0.505 175.728 176.300 -0.111 0.000 1.053 98 R CA -0.104 55.825 56.100 -0.285 0.000 0.931 98 R CB 0.763 30.809 30.300 -0.423 0.000 1.024 98 R HN 0.879 nan 8.270 nan 0.000 0.457 99 E N 3.805 124.028 120.200 0.038 0.000 2.259 99 E HA 0.152 4.502 4.350 -0.000 0.000 0.281 99 E C -0.853 175.843 176.600 0.160 0.000 1.027 99 E CA -0.422 56.107 56.400 0.215 0.000 0.838 99 E CB 0.909 30.793 29.700 0.307 0.000 1.066 99 E HN 0.485 nan 8.360 nan 0.000 0.401 100 R N 3.839 124.290 120.500 -0.081 0.000 2.771 100 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 100 R C -1.792 174.312 176.300 -0.325 0.000 0.987 100 R CA -0.711 55.310 56.100 -0.132 0.000 0.908 100 R CB 0.982 31.150 30.300 -0.221 0.000 1.213 100 R HN 0.479 nan 8.270 nan 0.000 0.468 101 W N 1.589 122.710 121.300 -0.298 0.000 2.736 101 W HA 0.376 5.036 4.660 -0.000 0.000 0.335 101 W C 0.368 176.983 176.519 0.159 0.000 1.059 101 W CA -0.380 56.913 57.345 -0.087 0.000 1.226 101 W CB 1.498 30.917 29.460 -0.067 0.000 1.416 101 W HN 0.766 nan 8.180 nan 0.000 0.505 102 H N 0.330 119.617 119.070 0.363 0.000 3.500 102 H HA 0.200 4.756 4.556 -0.000 0.000 0.231 102 H C 1.420 176.864 175.328 0.195 0.000 1.357 102 H CA 1.685 57.886 56.048 0.255 0.000 1.785 102 H CB -0.073 29.812 29.762 0.205 0.000 1.552 102 H HN 0.086 nan 8.280 nan 0.000 0.522 103 V N 0.822 120.755 119.914 0.031 0.000 2.407 103 V HA 0.120 4.240 4.120 -0.000 0.000 0.245 103 V C 0.833 176.964 176.094 0.061 0.000 1.041 103 V CA 1.194 63.494 62.300 0.000 0.000 1.040 103 V CB -0.326 31.476 31.823 -0.035 0.000 0.671 103 V HN 0.300 nan 8.190 nan 0.000 0.455 104 R N -0.826 119.620 120.500 -0.091 0.000 2.855 104 R HA 0.539 4.879 4.340 -0.000 0.000 0.266 104 R C -0.057 175.708 176.300 -0.893 0.000 1.034 104 R CA -0.091 55.644 56.100 -0.608 0.000 0.944 104 R CB 0.961 30.962 30.300 -0.498 0.000 1.219 104 R HN 0.263 nan 8.270 nan 0.000 0.474 105 G N 0.303 107.990 108.800 -1.855 0.000 2.569 105 G HA2 0.424 4.383 3.960 -0.000 0.000 0.249 105 G HA3 0.424 4.383 3.960 -0.000 0.000 0.249 105 G C -0.962 173.609 174.900 -0.549 0.000 1.216 105 G CA 0.038 44.234 45.100 -1.505 0.000 0.845 105 G HN 0.545 nan 8.290 nan 0.000 0.568 106 Y N -1.954 118.083 120.300 -0.437 0.000 2.624 106 Y HA 0.620 5.169 4.550 -0.000 0.000 0.334 106 Y C -1.568 174.239 175.900 -0.154 0.000 1.155 106 Y CA -2.221 55.645 58.100 -0.389 0.000 1.046 106 Y CB 1.111 39.431 38.460 -0.233 0.000 1.316 106 Y HN 0.310 nan 8.280 nan 0.000 0.457 107 F N 2.912 122.920 119.950 0.096 0.000 2.368 107 F HA 0.257 4.784 4.527 -0.000 0.000 0.362 107 F C 0.693 176.570 175.800 0.128 0.000 1.137 107 F CA -1.695 56.276 58.000 -0.048 0.000 1.161 107 F CB 0.609 39.457 39.000 -0.254 0.000 1.265 107 F HN 0.690 nan 8.300 nan 0.000 0.530 108 D N 0.330 120.844 120.400 0.189 0.000 2.333 108 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 108 D C -0.053 176.109 176.300 -0.229 0.000 0.984 108 D CA 0.686 54.734 54.000 0.081 0.000 0.873 108 D CB -0.261 40.593 40.800 0.089 0.000 0.935 108 D HN 0.509 nan 8.370 nan 0.000 0.521 109 H N -2.030 117.084 119.070 0.074 0.000 2.865 109 H HA 0.464 5.020 4.556 -0.000 0.000 0.362 109 H C -1.462 173.873 175.328 0.011 0.000 1.114 109 H CA -0.826 55.274 56.048 0.086 0.000 1.208 109 H CB 1.242 30.945 29.762 -0.098 0.000 1.727 109 H HN -0.103 nan 8.280 nan 0.000 0.534 110 W N 1.386 122.730 121.300 0.074 0.000 2.785 110 W HA 0.561 5.221 4.660 -0.000 0.000 0.333 110 W C 0.583 177.151 176.519 0.082 0.000 1.062 110 W CA -0.873 56.487 57.345 0.026 0.000 1.233 110 W CB 1.428 30.848 29.460 -0.066 0.000 1.413 110 W HN 0.763 nan 8.180 nan 0.000 0.489 111 G N 0.829 109.819 108.800 0.316 0.000 2.683 111 G HA2 0.145 4.105 3.960 -0.000 0.000 0.260 111 G HA3 0.145 4.105 3.960 -0.000 0.000 0.260 111 G C 0.140 175.290 174.900 0.416 0.000 1.238 111 G CA -0.154 45.117 45.100 0.285 0.000 0.934 111 G HN 0.488 nan 8.290 nan 0.000 0.534 112 Q N -0.863 119.122 119.800 0.309 0.000 2.319 112 Q HA 0.369 4.709 4.340 -0.000 0.000 0.202 112 Q C 1.067 177.229 176.000 0.270 0.000 0.896 112 Q CA 0.974 56.970 55.803 0.322 0.000 0.942 112 Q CB -0.007 28.845 28.738 0.189 0.000 1.083 112 Q HN 1.313 nan 8.270 nan 0.000 0.510 113 G N -0.341 108.572 108.800 0.190 0.000 2.758 113 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 113 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 113 G C -0.486 174.420 174.900 0.009 0.000 1.389 113 G CA -0.380 44.686 45.100 -0.057 0.000 0.845 113 G HN 0.293 nan 8.290 nan 0.000 0.572 114 T N -0.643 113.931 114.554 0.033 0.000 2.893 114 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 114 T C 0.237 174.973 174.700 0.059 0.000 1.028 114 T CA -0.890 61.241 62.100 0.051 0.000 0.995 114 T CB 2.290 71.196 68.868 0.064 0.000 1.051 114 T HN 0.899 nan 8.240 nan 0.000 0.470 115 L N 2.872 124.125 121.223 0.051 0.000 2.313 115 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 115 L C -0.895 176.019 176.870 0.075 0.000 1.092 115 L CA -0.541 54.341 54.840 0.071 0.000 0.831 115 L CB 0.826 42.918 42.059 0.056 0.000 1.159 115 L HN 0.552 nan 8.230 nan 0.000 0.442 116 V N 3.622 123.613 119.914 0.130 0.000 2.357 116 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 116 V C 0.239 176.388 176.094 0.093 0.000 1.018 116 V CA -0.486 61.854 62.300 0.066 0.000 0.841 116 V CB 1.687 33.506 31.823 -0.007 0.000 0.991 116 V HN 0.808 nan 8.190 nan 0.000 0.437 117 T N 4.527 119.114 114.554 0.054 0.000 2.809 117 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 117 T C -0.897 173.823 174.700 0.034 0.000 0.992 117 T CA -0.445 61.690 62.100 0.059 0.000 0.957 117 T CB 1.300 70.211 68.868 0.072 0.000 0.942 117 T HN 0.311 nan 8.240 nan 0.000 0.439 118 V N 4.800 124.731 119.914 0.028 0.000 2.334 118 V HA 0.743 4.863 4.120 -0.000 0.000 0.281 118 V C 0.132 176.214 176.094 -0.020 0.000 1.016 118 V CA -0.625 61.679 62.300 0.006 0.000 0.832 118 V CB 0.874 32.708 31.823 0.018 0.000 0.999 118 V HN 1.001 nan 8.190 nan 0.000 0.439 119 S N 2.770 118.444 115.700 -0.043 0.000 2.533 119 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 119 S C 0.534 175.060 174.600 -0.123 0.000 1.143 119 S CA 0.134 58.273 58.200 -0.101 0.000 0.891 119 S CB 2.191 65.309 63.200 -0.137 0.000 1.105 119 S HN 0.925 nan 8.310 nan 0.000 0.468 120 S N 2.731 118.343 115.700 -0.146 0.000 2.557 120 S HA 0.477 4.946 4.470 -0.000 0.000 0.223 120 S C 0.745 175.219 174.600 -0.211 0.000 0.969 120 S CA 0.130 58.248 58.200 -0.136 0.000 0.927 120 S CB -0.077 63.068 63.200 -0.093 0.000 0.806 120 S HN 1.137 nan 8.310 nan 0.000 0.489 121 A N 2.202 124.797 122.820 -0.375 0.000 2.511 121 A HA 0.579 4.899 4.320 -0.000 0.000 0.242 121 A C 0.640 177.864 177.584 -0.599 0.000 1.069 121 A CA 0.045 51.722 52.037 -0.600 0.000 0.763 121 A CB 0.059 18.417 19.000 -1.069 0.000 1.001 121 A HN 0.877 nan 8.150 nan 0.000 0.498 122 S N 0.978 116.517 115.700 -0.269 0.000 2.704 122 S HA 0.679 5.149 4.470 -0.000 0.000 0.296 122 S C -0.130 174.651 174.600 0.301 0.000 1.138 122 S CA -0.465 57.769 58.200 0.057 0.000 0.875 122 S CB 0.664 63.897 63.200 0.054 0.000 1.151 122 S HN 0.787 nan 8.310 nan 0.000 0.500 123 T N 1.985 116.764 114.554 0.375 0.000 2.800 123 T HA 0.188 4.538 4.350 -0.000 0.000 0.283 123 T C -0.151 174.719 174.700 0.283 0.000 0.999 123 T CA 0.459 62.785 62.100 0.378 0.000 1.176 123 T CB -0.509 68.501 68.868 0.237 0.000 0.973 123 T HN 0.642 nan 8.240 nan 0.000 0.519 124 K N 1.851 122.444 120.400 0.321 0.000 2.513 124 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 124 K C 0.027 176.705 176.600 0.130 0.000 0.939 124 K CA -0.749 55.654 56.287 0.193 0.000 0.793 124 K CB 1.777 34.360 32.500 0.139 0.000 1.241 124 K HN 0.715 nan 8.250 nan 0.000 0.431 125 G N 3.467 112.320 108.800 0.089 0.000 2.476 125 G HA2 0.391 4.350 3.960 -0.000 0.000 0.269 125 G HA3 0.391 4.350 3.960 -0.000 0.000 0.269 125 G C -2.467 172.395 174.900 -0.064 0.000 1.195 125 G CA -1.103 43.992 45.100 -0.008 0.000 0.843 125 G HN 0.422 nan 8.290 nan 0.000 0.545 126 P HA 0.237 nan 4.420 nan 0.000 0.277 126 P C -0.346 176.897 177.300 -0.094 0.000 1.240 126 P CA -0.367 62.704 63.100 -0.047 0.000 0.798 126 P CB 1.430 33.088 31.700 -0.070 0.000 0.979 127 S N 0.477 116.105 115.700 -0.120 0.000 2.562 127 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 127 S C 0.047 174.373 174.600 -0.458 0.000 1.281 127 S CA -0.576 57.428 58.200 -0.326 0.000 1.045 127 S CB 0.674 63.650 63.200 -0.374 0.000 0.962 127 S HN 0.226 nan 8.310 nan 0.000 0.503 128 V N 4.109 123.680 119.914 -0.572 0.000 2.409 128 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 128 V C -1.115 174.665 176.094 -0.523 0.000 1.020 128 V CA -0.537 61.514 62.300 -0.415 0.000 0.848 128 V CB 0.673 32.356 31.823 -0.233 0.000 0.990 128 V HN 0.742 nan 8.190 nan 0.000 0.430 129 F N 5.717 125.679 119.950 0.019 0.000 2.546 129 F HA 0.664 5.191 4.527 -0.000 0.000 0.320 129 F C -2.262 173.562 175.800 0.041 0.000 1.076 129 F CA -2.801 55.215 58.000 0.027 0.000 0.928 129 F CB 2.186 41.202 39.000 0.027 0.000 1.189 129 F HN 0.269 nan 8.300 nan 0.000 0.465 130 P HA 0.253 nan 4.420 nan 0.000 0.281 130 P C -0.959 176.439 177.300 0.164 0.000 1.252 130 P CA -0.150 63.061 63.100 0.184 0.000 0.778 130 P CB 1.148 32.942 31.700 0.156 0.000 0.895 131 L N 2.784 124.102 121.223 0.159 0.000 2.288 131 L HA 0.405 4.745 4.340 -0.000 0.000 0.283 131 L C 1.040 177.957 176.870 0.078 0.000 1.072 131 L CA -0.841 54.061 54.840 0.105 0.000 0.862 131 L CB 0.453 42.569 42.059 0.094 0.000 1.245 131 L HN 0.380 nan 8.230 nan 0.000 0.432 132 A N 5.916 128.771 122.820 0.058 0.000 2.511 132 A HA 0.347 4.667 4.320 -0.000 0.000 0.242 132 A C -2.094 175.495 177.584 0.008 0.000 1.069 132 A CA -0.835 51.226 52.037 0.040 0.000 0.763 132 A CB -0.420 18.601 19.000 0.035 0.000 1.001 132 A HN 0.428 nan 8.150 nan 0.000 0.498 133 P HA 0.157 nan 4.420 nan 0.000 0.275 133 P C -0.494 176.795 177.300 -0.018 0.000 1.276 133 P CA 0.051 63.129 63.100 -0.037 0.000 0.782 133 P CB 0.491 32.150 31.700 -0.068 0.000 0.851 134 S N 1.281 116.970 115.700 -0.018 0.000 2.508 134 S HA 0.160 4.630 4.470 -0.000 0.000 0.284 134 S C 1.406 175.997 174.600 -0.015 0.000 1.192 134 S CA -0.500 57.693 58.200 -0.012 0.000 1.070 134 S CB 1.193 64.387 63.200 -0.011 0.000 1.004 134 S HN 0.482 nan 8.310 nan 0.000 0.493 135 S N 1.386 117.080 115.700 -0.009 0.000 2.520 135 S HA -0.183 4.287 4.470 -0.000 0.000 0.249 135 S C 1.396 175.990 174.600 -0.011 0.000 0.983 135 S CA 1.170 59.365 58.200 -0.009 0.000 0.958 135 S CB -0.444 62.753 63.200 -0.004 0.000 0.750 135 S HN 0.796 nan 8.310 nan 0.000 0.527 136 K N 1.155 121.547 120.400 -0.012 0.000 2.437 136 K HA 0.183 4.503 4.320 -0.000 0.000 0.205 136 K C 0.615 177.205 176.600 -0.018 0.000 1.026 136 K CA 0.533 56.812 56.287 -0.013 0.000 1.153 136 K CB -0.182 32.312 32.500 -0.012 0.000 0.863 136 K HN 0.398 nan 8.250 nan 0.000 0.502 137 S N -0.652 115.035 115.700 -0.022 0.000 2.664 137 S HA 0.204 4.674 4.470 -0.000 0.000 0.245 137 S C -0.267 174.313 174.600 -0.033 0.000 1.019 137 S CA -0.573 57.609 58.200 -0.029 0.000 0.996 137 S CB 0.240 63.418 63.200 -0.036 0.000 0.878 137 S HN 0.115 nan 8.310 nan 0.000 0.493 138 T N 1.747 116.286 114.554 -0.026 0.000 2.888 138 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 138 T C 0.863 175.553 174.700 -0.017 0.000 1.017 138 T CA -0.157 61.929 62.100 -0.024 0.000 1.022 138 T CB 1.926 70.782 68.868 -0.020 0.000 1.013 138 T HN 0.380 nan 8.240 nan 0.000 0.465 139 S N 1.119 116.810 115.700 -0.015 0.000 3.325 139 S HA 0.408 4.878 4.470 -0.000 0.000 0.254 139 S C 1.118 175.714 174.600 -0.007 0.000 1.084 139 S CA 0.302 58.496 58.200 -0.010 0.000 0.786 139 S CB 0.224 63.418 63.200 -0.009 0.000 0.849 139 S HN 0.878 nan 8.310 nan 0.000 0.483 140 G N -0.302 108.494 108.800 -0.008 0.000 4.876 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.219 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.219 140 G C 0.732 175.629 174.900 -0.005 0.000 0.877 140 G CA 0.040 45.137 45.100 -0.005 0.000 0.718 140 G HN 1.535 nan 8.290 nan 0.000 0.518 141 G N 0.087 108.883 108.800 -0.006 0.000 2.143 141 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.249 141 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.249 141 G C 0.392 175.287 174.900 -0.009 0.000 0.981 141 G CA 0.956 46.054 45.100 -0.005 0.000 0.665 141 G HN 1.820 nan 8.290 nan 0.000 0.528 142 T N -1.577 112.968 114.554 -0.015 0.000 2.886 142 T HA 0.884 5.234 4.350 -0.000 0.000 0.292 142 T C -0.268 174.409 174.700 -0.039 0.000 1.012 142 T CA 0.740 62.824 62.100 -0.026 0.000 0.982 142 T CB 1.838 70.692 68.868 -0.024 0.000 1.018 142 T HN 1.815 nan 8.240 nan 0.000 0.451 143 A N 2.584 125.366 122.820 -0.063 0.000 2.413 143 A HA 0.980 5.300 4.320 -0.000 0.000 0.307 143 A C -0.204 177.309 177.584 -0.117 0.000 1.087 143 A CA -0.686 51.304 52.037 -0.078 0.000 0.750 143 A CB 1.507 20.460 19.000 -0.078 0.000 1.296 143 A HN 1.503 nan 8.150 nan 0.000 0.423 144 A N 0.729 123.487 122.820 -0.103 0.000 2.337 144 A HA 0.814 5.134 4.320 -0.000 0.000 0.329 144 A C -0.652 176.853 177.584 -0.132 0.000 1.146 144 A CA -0.395 51.570 52.037 -0.120 0.000 0.800 144 A CB 0.481 19.440 19.000 -0.068 0.000 1.220 144 A HN 2.037 nan 8.150 nan 0.000 0.472 145 L N -0.479 120.633 121.223 -0.185 0.000 2.479 145 L HA 1.077 5.417 4.340 -0.000 0.000 0.255 145 L C -0.045 176.768 176.870 -0.096 0.000 1.026 145 L CA 0.034 54.791 54.840 -0.138 0.000 0.842 145 L CB 1.456 43.396 42.059 -0.199 0.000 1.444 145 L HN 1.273 nan 8.230 nan 0.000 0.409 146 G N -1.167 107.702 108.800 0.114 0.000 2.570 146 G HA2 0.590 4.550 3.960 -0.000 0.000 0.310 146 G HA3 0.590 4.550 3.960 -0.000 0.000 0.310 146 G C -1.929 173.254 174.900 0.473 0.000 1.266 146 G CA -0.311 45.018 45.100 0.381 0.000 0.825 146 G HN 0.827 nan 8.290 nan 0.000 0.483 147 c N -0.395 118.444 118.600 0.399 0.000 2.547 147 c HA 0.692 5.262 4.570 -0.000 0.000 0.313 147 c C -0.471 173.715 174.090 0.160 0.000 1.191 147 c CA -0.591 55.857 56.329 0.198 0.000 1.474 147 c CB 0.717 43.237 42.510 0.017 0.000 2.081 147 c HN 0.797 nan 8.230 nan 0.000 0.476 148 L N 5.152 126.470 121.223 0.158 0.000 2.257 148 L HA 0.704 5.043 4.340 -0.000 0.000 0.290 148 L C -0.038 176.911 176.870 0.131 0.000 1.044 148 L CA 0.146 55.084 54.840 0.163 0.000 0.810 148 L CB 1.035 43.222 42.059 0.213 0.000 1.193 148 L HN 0.626 nan 8.230 nan 0.000 0.425 149 V N 3.279 123.266 119.914 0.122 0.000 2.333 149 V HA 0.629 4.749 4.120 -0.000 0.000 0.274 149 V C -0.329 175.885 176.094 0.201 0.000 1.028 149 V CA -0.593 61.764 62.300 0.096 0.000 0.851 149 V CB 0.918 32.763 31.823 0.036 0.000 1.000 149 V HN 0.896 nan 8.190 nan 0.000 0.456 150 K N 4.147 124.637 120.400 0.150 0.000 2.244 150 K HA 0.512 4.832 4.320 -0.000 0.000 0.260 150 K C -0.379 176.305 176.600 0.141 0.000 0.951 150 K CA 0.043 56.433 56.287 0.171 0.000 0.826 150 K CB 0.908 33.553 32.500 0.242 0.000 1.108 150 K HN 0.832 nan 8.250 nan 0.000 0.433 151 D N 2.913 123.363 120.400 0.083 0.000 2.848 151 D HA -0.225 4.415 4.640 -0.000 0.000 0.245 151 D C -1.236 175.098 176.300 0.057 0.000 1.122 151 D CA 1.168 55.184 54.000 0.026 0.000 0.769 151 D CB -1.248 39.580 40.800 0.047 0.000 1.025 151 D HN 0.524 nan 8.370 nan 0.000 0.423 152 Y N -1.079 119.252 120.300 0.051 0.000 2.549 152 Y HA 0.819 5.368 4.550 -0.000 0.000 0.339 152 Y C -0.839 175.210 175.900 0.248 0.000 1.053 152 Y CA -1.770 56.311 58.100 -0.031 0.000 1.105 152 Y CB 1.592 39.848 38.460 -0.340 0.000 1.258 152 Y HN 0.009 nan 8.280 nan 0.000 0.478 153 F N 3.419 123.516 119.950 0.245 0.000 2.654 153 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 153 F C -3.173 172.873 175.800 0.409 0.000 1.116 153 F CA -1.911 56.301 58.000 0.352 0.000 1.017 153 F CB 2.240 41.361 39.000 0.201 0.000 1.285 153 F HN 0.459 nan 8.300 nan 0.000 0.448 154 P HA 0.288 nan 4.420 nan 0.000 0.314 154 P C -1.095 176.186 177.300 -0.033 0.000 1.306 154 P CA -0.309 62.396 63.100 -0.658 0.000 0.782 154 P CB 0.966 32.047 31.700 -1.032 0.000 1.337 155 E N 0.488 120.518 120.200 -0.283 0.000 2.438 155 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 155 E C -1.784 174.731 176.600 -0.142 0.000 1.103 155 E CA -0.605 55.645 56.400 -0.250 0.000 0.959 155 E CB -0.446 28.977 29.700 -0.462 0.000 0.958 155 E HN 0.321 nan 8.360 nan 0.000 0.447 156 P HA 0.455 nan 4.420 nan 0.000 0.319 156 P C -1.361 175.867 177.300 -0.121 0.000 1.291 156 P CA -0.625 62.415 63.100 -0.100 0.000 0.817 156 P CB 1.246 32.889 31.700 -0.094 0.000 1.349 157 V N -0.428 119.391 119.914 -0.158 0.000 2.777 157 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 157 V C -0.130 175.884 176.094 -0.133 0.000 1.112 157 V CA -0.575 61.600 62.300 -0.209 0.000 0.917 157 V CB 1.889 33.435 31.823 -0.462 0.000 1.018 157 V HN 0.830 nan 8.190 nan 0.000 0.426 158 T N 1.979 116.465 114.554 -0.113 0.000 2.771 158 T HA 0.704 5.054 4.350 -0.000 0.000 0.291 158 T C -0.402 174.237 174.700 -0.101 0.000 0.954 158 T CA -0.554 61.496 62.100 -0.083 0.000 1.045 158 T CB 1.208 70.032 68.868 -0.072 0.000 0.917 158 T HN 0.821 nan 8.240 nan 0.000 0.484 159 V N 1.603 121.468 119.914 -0.081 0.000 2.459 159 V HA 0.877 4.997 4.120 -0.000 0.000 0.295 159 V C 0.087 176.119 176.094 -0.103 0.000 1.029 159 V CA -0.891 61.326 62.300 -0.137 0.000 0.874 159 V CB 0.925 32.664 31.823 -0.139 0.000 0.985 159 V HN 1.194 nan 8.190 nan 0.000 0.438 160 S N 2.332 117.931 115.700 -0.168 0.000 2.634 160 S HA 0.843 5.312 4.470 -0.000 0.000 0.296 160 S C -1.465 173.017 174.600 -0.196 0.000 1.104 160 S CA -0.778 57.382 58.200 -0.067 0.000 0.920 160 S CB 1.692 64.887 63.200 -0.008 0.000 1.111 160 S HN 0.740 nan 8.310 nan 0.000 0.493 161 W N 0.586 121.913 121.300 0.045 0.000 2.606 161 W HA 0.542 5.202 4.660 -0.000 0.000 0.332 161 W C 0.180 176.730 176.519 0.051 0.000 1.052 161 W CA -0.197 57.187 57.345 0.065 0.000 1.223 161 W CB 0.544 30.063 29.460 0.098 0.000 1.383 161 W HN 0.971 nan 8.180 nan 0.000 0.524 162 N N 2.116 120.977 118.700 0.267 0.000 2.714 162 N HA -0.262 4.478 4.740 -0.000 0.000 0.252 162 N C 0.002 175.563 175.510 0.085 0.000 1.014 162 N CA 1.060 54.200 53.050 0.149 0.000 0.735 162 N CB -0.839 37.731 38.487 0.139 0.000 0.924 162 N HN 0.503 nan 8.380 nan 0.000 0.540 163 S N -2.143 113.587 115.700 0.051 0.000 3.641 163 S HA -0.172 4.298 4.470 -0.000 0.000 0.346 163 S C 1.453 176.075 174.600 0.035 0.000 1.074 163 S CA 1.496 59.710 58.200 0.023 0.000 1.026 163 S CB -1.592 61.615 63.200 0.012 0.000 0.908 163 S HN 1.300 nan 8.310 nan 0.000 0.479 164 G N -0.448 108.389 108.800 0.062 0.000 2.225 164 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.254 164 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.254 164 G C 0.955 175.898 174.900 0.071 0.000 0.988 164 G CA 0.978 46.117 45.100 0.063 0.000 0.625 164 G HN 1.685 nan 8.290 nan 0.000 0.527 165 A N -0.321 122.542 122.820 0.071 0.000 1.930 165 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 165 A C 1.371 179.001 177.584 0.077 0.000 1.175 165 A CA 1.363 53.436 52.037 0.059 0.000 0.627 165 A CB -0.011 19.015 19.000 0.043 0.000 0.815 165 A HN 0.938 nan 8.150 nan 0.000 0.443 166 L N 0.439 121.738 121.223 0.126 0.000 2.261 166 L HA 0.268 4.608 4.340 -0.000 0.000 0.289 166 L C 0.859 177.821 176.870 0.154 0.000 1.059 166 L CA 0.208 55.134 54.840 0.143 0.000 0.816 166 L CB 1.340 43.525 42.059 0.211 0.000 1.191 166 L HN 0.346 nan 8.230 nan 0.000 0.431 167 T N 0.957 115.566 114.554 0.092 0.000 3.010 167 T HA 0.024 4.374 4.350 -0.000 0.000 0.252 167 T C 0.739 175.464 174.700 0.041 0.000 0.963 167 T CA 0.166 62.313 62.100 0.079 0.000 0.952 167 T CB 0.366 69.269 68.868 0.057 0.000 1.182 167 T HN 0.528 nan 8.240 nan 0.000 0.495 168 S N 0.044 115.758 115.700 0.022 0.000 2.548 168 S HA 0.476 4.946 4.470 -0.000 0.000 0.277 168 S C 1.321 175.909 174.600 -0.020 0.000 1.315 168 S CA 0.744 58.945 58.200 0.001 0.000 1.050 168 S CB 0.290 63.492 63.200 0.004 0.000 0.918 168 S HN 0.987 nan 8.310 nan 0.000 0.497 169 G N 2.629 111.413 108.800 -0.027 0.000 2.162 169 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 169 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 169 G C 0.066 174.939 174.900 -0.044 0.000 0.976 169 G CA 0.153 45.231 45.100 -0.037 0.000 0.655 169 G HN 1.043 nan 8.290 nan 0.000 0.533 170 V N 1.882 121.778 119.914 -0.029 0.000 2.461 170 V HA 0.486 4.606 4.120 -0.000 0.000 0.275 170 V C 0.288 176.428 176.094 0.077 0.000 1.047 170 V CA -0.521 61.785 62.300 0.010 0.000 0.955 170 V CB 1.459 33.329 31.823 0.077 0.000 0.988 170 V HN 0.404 nan 8.190 nan 0.000 0.471 171 H N 3.205 122.301 119.070 0.044 0.000 2.860 171 H HA 0.420 4.976 4.556 -0.000 0.000 0.312 171 H C -0.511 174.884 175.328 0.112 0.000 0.995 171 H CA -0.437 55.610 56.048 -0.002 0.000 1.311 171 H CB 1.438 31.172 29.762 -0.047 0.000 1.478 171 H HN 0.597 nan 8.280 nan 0.000 0.508 172 T N 6.572 121.334 114.554 0.348 0.000 2.744 172 T HA 0.259 4.608 4.350 -0.000 0.000 0.291 172 T C 0.017 174.894 174.700 0.294 0.000 0.957 172 T CA -0.291 62.014 62.100 0.341 0.000 1.002 172 T CB -0.109 68.898 68.868 0.231 0.000 0.919 172 T HN 0.222 nan 8.240 nan 0.000 0.468 173 F N 4.163 124.223 119.950 0.183 0.000 2.375 173 F HA 0.400 4.926 4.527 -0.000 0.000 0.333 173 F C -1.605 174.273 175.800 0.130 0.000 1.104 173 F CA -2.379 55.699 58.000 0.130 0.000 1.149 173 F CB 0.177 39.191 39.000 0.024 0.000 1.190 173 F HN 0.352 nan 8.300 nan 0.000 0.533 174 P HA 0.125 nan 4.420 nan 0.000 0.267 174 P C -0.916 176.527 177.300 0.238 0.000 1.201 174 P CA -0.194 63.031 63.100 0.208 0.000 0.775 174 P CB 0.415 32.217 31.700 0.169 0.000 0.854 175 A N 2.144 125.100 122.820 0.227 0.000 2.304 175 A HA 0.481 4.801 4.320 -0.000 0.000 0.271 175 A C 0.020 177.738 177.584 0.224 0.000 1.091 175 A CA -0.522 51.664 52.037 0.249 0.000 0.812 175 A CB 0.130 19.317 19.000 0.312 0.000 1.056 175 A HN 0.424 nan 8.150 nan 0.000 0.489 176 V N 0.133 120.145 119.914 0.164 0.000 2.607 176 V HA 0.445 4.564 4.120 -0.000 0.000 0.289 176 V C 0.230 176.359 176.094 0.058 0.000 1.053 176 V CA -0.645 61.717 62.300 0.103 0.000 0.996 176 V CB 0.830 32.680 31.823 0.045 0.000 0.995 176 V HN 0.719 nan 8.190 nan 0.000 0.476 177 L N 4.249 125.460 121.223 -0.019 0.000 2.287 177 L HA 0.374 4.714 4.340 -0.000 0.000 0.280 177 L C 0.466 177.235 176.870 -0.168 0.000 1.055 177 L CA -0.185 54.510 54.840 -0.242 0.000 0.863 177 L CB 0.725 42.656 42.059 -0.213 0.000 1.245 177 L HN 0.860 nan 8.230 nan 0.000 0.432 178 Q N 1.795 121.489 119.800 -0.177 0.000 2.368 178 Q HA 0.124 4.464 4.340 -0.000 0.000 0.237 178 Q C 1.212 177.145 176.000 -0.111 0.000 0.987 178 Q CA -0.421 55.317 55.803 -0.109 0.000 0.896 178 Q CB 1.071 29.755 28.738 -0.090 0.000 1.241 178 Q HN 0.563 nan 8.270 nan 0.000 0.485 179 S N 1.256 116.912 115.700 -0.073 0.000 2.408 179 S HA -0.275 4.195 4.470 -0.000 0.000 0.241 179 S C 1.928 176.478 174.600 -0.084 0.000 1.080 179 S CA 2.218 60.380 58.200 -0.064 0.000 1.109 179 S CB -0.468 62.705 63.200 -0.044 0.000 0.966 179 S HN 0.842 nan 8.310 nan 0.000 0.449 180 S N -0.022 115.624 115.700 -0.090 0.000 2.469 180 S HA 0.113 4.583 4.470 -0.000 0.000 0.238 180 S C 1.633 176.146 174.600 -0.146 0.000 0.998 180 S CA 1.478 59.618 58.200 -0.099 0.000 0.957 180 S CB -0.487 62.662 63.200 -0.084 0.000 0.764 180 S HN 1.151 nan 8.310 nan 0.000 0.514 181 G N 0.238 108.930 108.800 -0.180 0.000 2.194 181 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 181 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 181 G C -0.088 174.638 174.900 -0.290 0.000 0.987 181 G CA 0.089 45.041 45.100 -0.246 0.000 0.635 181 G HN 0.537 nan 8.290 nan 0.000 0.520 182 L N 0.689 121.777 121.223 -0.225 0.000 2.307 182 L HA 0.625 4.965 4.340 -0.000 0.000 0.282 182 L C 0.521 177.238 176.870 -0.254 0.000 1.051 182 L CA -1.305 53.443 54.840 -0.153 0.000 0.804 182 L CB 0.794 42.802 42.059 -0.084 0.000 1.197 182 L HN 0.101 nan 8.230 nan 0.000 0.431 183 Y N 0.827 120.938 120.300 -0.316 0.000 2.300 183 Y HA 0.342 4.891 4.550 -0.000 0.000 0.328 183 Y C 0.632 176.142 175.900 -0.649 0.000 1.270 183 Y CA 0.140 57.914 58.100 -0.542 0.000 1.352 183 Y CB 1.584 39.535 38.460 -0.848 0.000 1.286 183 Y HN 0.480 nan 8.280 nan 0.000 0.536 184 S N 1.889 117.513 115.700 -0.127 0.000 2.546 184 S HA 0.756 5.226 4.470 -0.000 0.000 0.274 184 S C -1.712 173.007 174.600 0.198 0.000 1.121 184 S CA -0.730 57.506 58.200 0.060 0.000 0.887 184 S CB 1.343 64.581 63.200 0.062 0.000 1.094 184 S HN 0.510 nan 8.310 nan 0.000 0.474 185 L N -0.161 121.237 121.223 0.292 0.000 2.491 185 L HA 0.973 5.313 4.340 -0.000 0.000 0.254 185 L C -0.702 176.283 176.870 0.193 0.000 1.048 185 L CA -0.485 54.503 54.840 0.246 0.000 0.855 185 L CB 1.498 43.734 42.059 0.294 0.000 1.466 185 L HN 0.454 nan 8.230 nan 0.000 0.409 186 S N -0.106 115.698 115.700 0.174 0.000 2.568 186 S HA 0.813 5.283 4.470 -0.000 0.000 0.293 186 S C -1.028 173.735 174.600 0.272 0.000 1.089 186 S CA -0.612 57.683 58.200 0.158 0.000 0.945 186 S CB 1.701 64.925 63.200 0.041 0.000 1.077 186 S HN 0.889 nan 8.310 nan 0.000 0.485 187 S N 1.617 117.499 115.700 0.304 0.000 2.659 187 S HA 0.660 5.129 4.470 -0.000 0.000 0.312 187 S C -1.012 173.881 174.600 0.489 0.000 1.114 187 S CA -0.567 57.898 58.200 0.441 0.000 1.063 187 S CB 0.915 64.389 63.200 0.456 0.000 0.996 187 S HN 0.671 nan 8.310 nan 0.000 0.478 188 V N 5.395 125.533 119.914 0.373 0.000 2.628 188 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 188 V C -0.950 175.140 176.094 -0.006 0.000 1.045 188 V CA -0.431 61.970 62.300 0.167 0.000 0.905 188 V CB 1.826 33.722 31.823 0.121 0.000 0.997 188 V HN 0.758 nan 8.190 nan 0.000 0.436 189 V N 5.374 125.104 119.914 -0.306 0.000 2.680 189 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 189 V C 0.122 176.034 176.094 -0.304 0.000 1.052 189 V CA -0.036 62.021 62.300 -0.404 0.000 0.908 189 V CB 2.608 33.930 31.823 -0.835 0.000 1.001 189 V HN 1.110 nan 8.190 nan 0.000 0.431 190 T N 5.188 119.628 114.554 -0.189 0.000 2.875 190 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 190 T C -0.832 173.778 174.700 -0.150 0.000 0.995 190 T CA -0.260 61.755 62.100 -0.143 0.000 1.060 190 T CB 1.426 70.255 68.868 -0.065 0.000 0.967 190 T HN 0.570 nan 8.240 nan 0.000 0.476 191 V N 5.066 124.893 119.914 -0.145 0.000 3.000 191 V HA 0.388 4.508 4.120 -0.000 0.000 0.300 191 V C -2.474 173.580 176.094 -0.068 0.000 1.251 191 V CA -2.127 60.094 62.300 -0.132 0.000 0.972 191 V CB 2.833 34.455 31.823 -0.334 0.000 1.065 191 V HN 0.678 nan 8.190 nan 0.000 0.431 192 P HA 0.089 nan 4.420 nan 0.000 0.263 192 P C 0.685 177.991 177.300 0.010 0.000 1.195 192 P CA 0.238 63.342 63.100 0.007 0.000 0.762 192 P CB 0.751 32.469 31.700 0.030 0.000 0.799 193 S N 1.334 117.032 115.700 -0.003 0.000 2.515 193 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 193 S C 1.602 176.212 174.600 0.017 0.000 0.987 193 S CA 0.909 59.108 58.200 -0.002 0.000 0.936 193 S CB -0.866 62.328 63.200 -0.010 0.000 0.766 193 S HN 0.538 nan 8.310 nan 0.000 0.528 194 S N 1.924 117.638 115.700 0.023 0.000 2.562 194 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 194 S C 1.758 176.385 174.600 0.044 0.000 0.975 194 S CA 0.485 58.702 58.200 0.028 0.000 0.918 194 S CB -0.580 62.632 63.200 0.021 0.000 0.772 194 S HN 0.682 nan 8.310 nan 0.000 0.531 195 S N 1.594 117.334 115.700 0.067 0.000 2.496 195 S HA 0.144 4.614 4.470 -0.000 0.000 0.224 195 S C 1.556 176.236 174.600 0.133 0.000 0.996 195 S CA 0.224 58.485 58.200 0.102 0.000 0.927 195 S CB -0.702 62.593 63.200 0.158 0.000 0.774 195 S HN 0.485 nan 8.310 nan 0.000 0.524 196 L N 1.794 123.095 121.223 0.129 0.000 2.072 196 L HA 0.306 4.646 4.340 -0.000 0.000 0.205 196 L C 2.784 179.712 176.870 0.098 0.000 1.079 196 L CA 1.230 56.162 54.840 0.154 0.000 0.752 196 L CB -1.310 40.817 42.059 0.113 0.000 0.906 196 L HN 0.398 nan 8.230 nan 0.000 0.436 197 G N -1.045 107.792 108.800 0.063 0.000 2.527 197 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 197 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 197 G C 1.383 176.303 174.900 0.034 0.000 1.117 197 G CA 1.495 46.621 45.100 0.043 0.000 0.759 197 G HN 0.425 nan 8.290 nan 0.000 0.556 198 T N -1.755 112.819 114.554 0.034 0.000 2.987 198 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 198 T C 0.504 175.192 174.700 -0.020 0.000 0.997 198 T CA -0.029 62.077 62.100 0.010 0.000 1.013 198 T CB 0.523 69.396 68.868 0.009 0.000 1.077 198 T HN 0.137 nan 8.240 nan 0.000 0.483 199 Q N 2.010 121.795 119.800 -0.024 0.000 2.333 199 Q HA 0.456 4.796 4.340 -0.000 0.000 0.268 199 Q C -1.165 174.657 176.000 -0.295 0.000 1.007 199 Q CA -0.136 55.560 55.803 -0.178 0.000 0.810 199 Q CB 1.452 30.101 28.738 -0.148 0.000 1.264 199 Q HN 0.038 nan 8.270 nan 0.000 0.452 200 T N 4.748 119.099 114.554 -0.338 0.000 2.771 200 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 200 T C -1.062 173.453 174.700 -0.308 0.000 0.954 200 T CA 0.076 62.057 62.100 -0.198 0.000 1.045 200 T CB -0.047 68.774 68.868 -0.078 0.000 0.917 200 T HN 0.305 nan 8.240 nan 0.000 0.484 201 Y N 3.989 124.358 120.300 0.116 0.000 2.328 201 Y HA 0.566 5.116 4.550 -0.000 0.000 0.333 201 Y C 0.215 176.291 175.900 0.294 0.000 0.958 201 Y CA -0.909 57.313 58.100 0.204 0.000 1.167 201 Y CB 0.873 39.424 38.460 0.151 0.000 1.151 201 Y HN 0.448 nan 8.280 nan 0.000 0.470 202 I N 3.841 124.666 120.570 0.425 0.000 2.474 202 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 202 I C -0.408 175.741 176.117 0.053 0.000 1.005 202 I CA -1.006 60.432 61.300 0.230 0.000 1.113 202 I CB 1.480 39.536 38.000 0.093 0.000 1.289 202 I HN 0.656 nan 8.210 nan 0.000 0.436 203 c N 2.863 121.259 118.600 -0.340 0.000 2.358 203 c HA 0.604 5.174 4.570 -0.000 0.000 0.342 203 c C -0.313 173.516 174.090 -0.435 0.000 1.234 203 c CA -0.752 55.059 56.329 -0.862 0.000 1.969 203 c CB 0.054 41.709 42.510 -1.426 0.000 2.346 203 c HN 0.816 nan 8.230 nan 0.000 0.525 204 N N 1.878 120.331 118.700 -0.412 0.000 2.626 204 N HA 0.506 5.246 4.740 -0.000 0.000 0.242 204 N C -0.988 174.389 175.510 -0.221 0.000 1.005 204 N CA -0.389 52.521 53.050 -0.233 0.000 0.905 204 N CB 1.643 40.038 38.487 -0.154 0.000 1.128 204 N HN 0.654 nan 8.380 nan 0.000 0.512 205 V N 1.887 121.685 119.914 -0.193 0.000 2.407 205 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 205 V C -0.054 175.966 176.094 -0.122 0.000 1.037 205 V CA -0.726 61.473 62.300 -0.169 0.000 0.900 205 V CB 1.084 32.803 31.823 -0.172 0.000 0.983 205 V HN 0.657 nan 8.190 nan 0.000 0.459 206 N N 2.926 121.559 118.700 -0.112 0.000 2.399 206 N HA 0.270 5.009 4.740 -0.000 0.000 0.284 206 N C -1.428 174.044 175.510 -0.063 0.000 1.025 206 N CA -0.485 52.517 53.050 -0.080 0.000 0.885 206 N CB 1.589 40.028 38.487 -0.080 0.000 1.339 206 N HN 0.855 nan 8.380 nan 0.000 0.487 207 H N 2.648 121.629 119.070 -0.149 0.000 2.718 207 H HA 0.345 4.901 4.556 -0.000 0.000 0.295 207 H C 0.552 175.821 175.328 -0.100 0.000 1.051 207 H CA -0.267 55.686 56.048 -0.159 0.000 1.260 207 H CB 1.027 30.694 29.762 -0.158 0.000 1.403 207 H HN 0.512 nan 8.280 nan 0.000 0.488 208 K N 4.207 124.393 120.400 -0.358 0.000 2.062 208 K HA 0.007 4.326 4.320 -0.000 0.000 0.205 208 K C -0.849 175.569 176.600 -0.302 0.000 1.051 208 K CA 1.014 57.144 56.287 -0.260 0.000 0.941 208 K CB -0.373 32.014 32.500 -0.189 0.000 0.719 208 K HN 0.507 nan 8.250 nan 0.000 0.440 209 P HA -0.131 nan 4.420 nan 0.000 0.221 209 P C 0.448 177.653 177.300 -0.159 0.000 1.145 209 P CA 1.378 64.295 63.100 -0.305 0.000 0.795 209 P CB 0.091 31.590 31.700 -0.334 0.000 0.775 210 S N -2.921 112.697 115.700 -0.138 0.000 2.664 210 S HA 0.198 4.668 4.470 -0.000 0.000 0.245 210 S C 0.484 175.111 174.600 0.045 0.000 1.019 210 S CA -0.523 57.720 58.200 0.072 0.000 0.996 210 S CB -0.960 62.419 63.200 0.297 0.000 0.878 210 S HN -0.139 nan 8.310 nan 0.000 0.493 211 N N 1.419 120.108 118.700 -0.019 0.000 2.710 211 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 211 N C -1.004 174.509 175.510 0.005 0.000 1.059 211 N CA 1.337 54.378 53.050 -0.016 0.000 0.720 211 N CB -1.779 36.703 38.487 -0.009 0.000 0.983 211 N HN 0.573 nan 8.380 nan 0.000 0.544 212 T N 0.869 115.440 114.554 0.029 0.000 2.743 212 T HA 0.337 4.687 4.350 -0.000 0.000 0.292 212 T C 0.378 175.076 174.700 -0.003 0.000 0.972 212 T CA -0.397 61.723 62.100 0.033 0.000 0.967 212 T CB 1.341 70.257 68.868 0.080 0.000 0.926 212 T HN 0.010 nan 8.240 nan 0.000 0.459 213 K N 2.849 123.234 120.400 -0.025 0.000 2.413 213 K HA 0.669 4.988 4.320 -0.000 0.000 0.257 213 K C -1.256 175.311 176.600 -0.055 0.000 0.946 213 K CA -0.676 55.584 56.287 -0.045 0.000 0.823 213 K CB 1.935 34.410 32.500 -0.043 0.000 1.109 213 K HN 0.306 nan 8.250 nan 0.000 0.427 214 V N 2.641 122.509 119.914 -0.077 0.000 2.656 214 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 214 V C -0.979 175.055 176.094 -0.101 0.000 1.051 214 V CA -1.000 61.248 62.300 -0.086 0.000 0.893 214 V CB 2.129 33.888 31.823 -0.106 0.000 0.999 214 V HN 0.696 nan 8.190 nan 0.000 0.426 215 D N 3.221 123.571 120.400 -0.082 0.000 2.381 215 D HA 0.436 5.076 4.640 -0.000 0.000 0.235 215 D C -0.440 175.818 176.300 -0.070 0.000 1.068 215 D CA -0.461 53.488 54.000 -0.085 0.000 0.832 215 D CB 2.347 43.115 40.800 -0.054 0.000 1.101 215 D HN 0.374 nan 8.370 nan 0.000 0.515 216 K N 1.583 121.932 120.400 -0.086 0.000 2.206 216 K HA 0.202 4.522 4.320 -0.000 0.000 0.264 216 K C -0.241 176.370 176.600 0.018 0.000 0.967 216 K CA -0.743 55.522 56.287 -0.036 0.000 0.844 216 K CB 1.098 33.573 32.500 -0.041 0.000 1.099 216 K HN -0.085 nan 8.250 nan 0.000 0.441 217 K N 3.445 123.876 120.400 0.052 0.000 2.349 217 K HA 0.172 4.492 4.320 -0.000 0.000 0.288 217 K C -1.072 175.608 176.600 0.135 0.000 1.058 217 K CA -0.277 56.068 56.287 0.098 0.000 0.953 217 K CB 0.878 33.423 32.500 0.076 0.000 0.997 217 K HN 0.394 nan 8.250 nan 0.000 0.477 218 V N 5.864 125.902 119.914 0.206 0.000 2.334 218 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 218 V C 0.290 176.492 176.094 0.179 0.000 1.040 218 V CA -0.527 61.901 62.300 0.213 0.000 0.866 218 V CB 0.756 32.765 31.823 0.311 0.000 1.019 218 V HN 0.604 nan 8.190 nan 0.000 0.468 219 E N 6.373 126.650 120.200 0.128 0.000 2.191 219 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 219 E C -2.494 174.153 176.600 0.079 0.000 0.948 219 E CA -1.992 54.471 56.400 0.106 0.000 0.802 219 E CB 1.654 31.405 29.700 0.085 0.000 1.137 219 E HN 0.402 nan 8.360 nan 0.000 0.397 220 P HA -0.021 nan 4.420 nan 0.000 0.265 220 P C -0.343 176.978 177.300 0.036 0.000 1.187 220 P CA 0.150 63.276 63.100 0.045 0.000 0.766 220 P CB 0.662 32.392 31.700 0.049 0.000 0.820 221 K N 0.000 120.414 120.400 0.024 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.299 56.287 0.019 0.000 0.838 221 K CB 0.000 32.507 32.500 0.012 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543