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 2hxl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.522 177.584 -0.104 0.000 1.274 2 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 2 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 3 V N 4.066 123.918 119.914 -0.103 0.000 2.425 3 V HA 0.113 4.032 4.120 -0.334 0.000 0.276 3 V C -0.614 175.364 176.094 -0.193 0.000 1.017 3 V CA 0.086 62.305 62.300 -0.135 0.000 1.062 3 V CB 0.367 32.130 31.823 -0.100 0.000 0.997 3 V HN 0.590 nan 8.190 nan 0.000 0.476 4 P HA -0.195 nan 4.420 nan 0.000 0.218 4 P C 0.807 177.765 177.300 -0.570 0.000 1.150 4 P CA 1.869 64.636 63.100 -0.554 0.000 0.841 4 P CB 0.078 31.250 31.700 -0.880 0.000 0.784 5 F N -2.173 117.733 119.950 -0.074 0.000 2.683 5 F HA 0.145 4.467 4.527 -0.341 0.000 0.306 5 F C 1.964 177.677 175.800 -0.144 0.000 1.102 5 F CA -0.522 57.422 58.000 -0.094 0.000 1.244 5 F CB 0.112 39.058 39.000 -0.090 0.000 1.029 5 F HN -0.362 nan 8.300 nan 0.000 0.545 6 V N 0.150 120.046 119.914 -0.030 0.000 2.594 6 V HA -0.202 3.718 4.120 -0.334 0.000 0.253 6 V C 1.933 177.902 176.094 -0.208 0.000 1.069 6 V CA 1.611 63.830 62.300 -0.135 0.000 1.082 6 V CB -0.294 31.461 31.823 -0.112 0.000 0.680 6 V HN 0.288 nan 8.190 nan 0.000 0.469 7 E N -0.186 119.970 120.200 -0.073 0.000 2.502 7 E HA 0.024 4.173 4.350 -0.334 0.000 0.194 7 E C 0.057 176.705 176.600 0.079 0.000 1.062 7 E CA 0.125 56.541 56.400 0.028 0.000 0.867 7 E CB -0.112 29.630 29.700 0.070 0.000 0.888 7 E HN 0.630 nan 8.360 nan 0.000 0.510 8 D N -0.014 120.350 120.400 -0.060 0.000 2.249 8 D HA 0.117 4.557 4.640 -0.334 0.000 0.246 8 D C -0.126 176.095 176.300 -0.131 0.000 1.114 8 D CA 0.013 54.010 54.000 -0.005 0.000 0.854 8 D CB 1.053 41.839 40.800 -0.023 0.000 1.132 8 D HN -0.013 nan 8.370 nan 0.000 0.461 9 W N 1.259 122.569 121.300 0.015 0.000 2.736 9 W HA 0.199 4.664 4.660 -0.324 0.000 0.335 9 W C -0.550 175.961 176.519 -0.014 0.000 1.059 9 W CA -0.534 56.821 57.345 0.017 0.000 1.226 9 W CB 2.197 31.702 29.460 0.076 0.000 1.416 9 W HN 0.179 nan 8.180 nan 0.000 0.505 10 D N 2.591 123.091 120.400 0.168 0.000 2.256 10 D HA 0.292 4.732 4.640 -0.334 0.000 0.246 10 D C -0.639 175.713 176.300 0.086 0.000 1.042 10 D CA -0.631 53.417 54.000 0.080 0.000 0.841 10 D CB 2.481 43.288 40.800 0.012 0.000 1.223 10 D HN -0.058 nan 8.370 nan 0.000 0.470 11 L N 2.949 124.199 121.223 0.045 0.000 2.312 11 L HA 0.097 4.237 4.340 -0.334 0.000 0.287 11 L C 1.319 178.191 176.870 0.004 0.000 1.091 11 L CA 0.007 54.858 54.840 0.018 0.000 0.846 11 L CB 1.046 43.109 42.059 0.008 0.000 1.219 11 L HN 0.277 nan 8.230 nan 0.000 0.439 12 V N 2.698 122.608 119.914 -0.008 0.000 2.323 12 V HA -0.074 3.846 4.120 -0.334 0.000 0.244 12 V C 0.812 176.897 176.094 -0.015 0.000 1.041 12 V CA 1.390 63.680 62.300 -0.016 0.000 1.025 12 V CB -0.464 31.339 31.823 -0.033 0.000 0.656 12 V HN 0.944 nan 8.190 nan 0.000 0.451 13 Q N -2.083 117.705 119.800 -0.020 0.000 2.737 13 Q HA 0.357 4.497 4.340 -0.334 0.000 0.307 13 Q C -1.385 174.612 176.000 -0.004 0.000 0.905 13 Q CA -0.731 55.068 55.803 -0.008 0.000 0.753 13 Q CB 1.682 30.419 28.738 -0.001 0.000 1.463 13 Q HN 0.056 nan 8.270 nan 0.000 0.455 14 T N 1.799 116.356 114.554 0.006 0.000 2.733 14 T HA 0.351 4.501 4.350 -0.334 0.000 0.294 14 T C 0.821 175.533 174.700 0.021 0.000 0.956 14 T CA -0.451 61.655 62.100 0.009 0.000 0.987 14 T CB 0.432 69.305 68.868 0.007 0.000 0.920 14 T HN 0.483 nan 8.240 nan 0.000 0.470 15 L N 2.204 123.445 121.223 0.031 0.000 2.209 15 L HA 0.339 4.479 4.340 -0.334 0.000 0.207 15 L C 1.352 178.242 176.870 0.032 0.000 1.094 15 L CA 0.195 55.069 54.840 0.056 0.000 0.790 15 L CB -0.034 42.081 42.059 0.095 0.000 0.932 15 L HN 0.762 nan 8.230 nan 0.000 0.447 16 G N -0.155 108.653 108.800 0.014 0.000 2.503 16 G HA2 0.294 4.053 3.960 -0.334 0.000 0.305 16 G HA3 0.294 4.053 3.960 -0.334 0.000 0.305 16 G C -1.487 173.405 174.900 -0.013 0.000 1.575 16 G CA -0.688 44.408 45.100 -0.006 0.000 0.890 16 G HN -0.059 nan 8.290 nan 0.000 0.612 17 E N -0.301 119.886 120.200 -0.021 0.000 2.227 17 E HA 0.732 4.881 4.350 -0.334 0.000 0.268 17 E C 0.396 176.978 176.600 -0.031 0.000 0.990 17 E CA -0.575 55.812 56.400 -0.021 0.000 0.856 17 E CB 2.345 32.035 29.700 -0.018 0.000 1.159 17 E HN 0.745 nan 8.360 nan 0.000 0.401 18 G N -0.508 108.275 108.800 -0.028 0.000 2.727 18 G HA2 0.457 4.217 3.960 -0.334 0.000 0.289 18 G HA3 0.457 4.217 3.960 -0.334 0.000 0.289 18 G C 0.148 175.031 174.900 -0.028 0.000 1.418 18 G CA -0.090 44.990 45.100 -0.033 0.000 0.818 18 G HN 0.498 nan 8.290 nan 0.000 0.486 19 A N -1.189 121.614 122.820 -0.029 0.000 1.865 19 A HA 0.171 4.290 4.320 -0.334 0.000 0.217 19 A C 2.519 180.088 177.584 -0.025 0.000 1.191 19 A CA 3.062 55.084 52.037 -0.025 0.000 0.623 19 A CB -1.416 17.569 19.000 -0.024 0.000 0.826 19 A HN 1.801 nan 8.150 nan 0.000 0.444 20 Y N -1.257 119.026 120.300 -0.027 0.000 2.421 20 Y HA 0.330 4.679 4.550 -0.334 0.000 0.292 20 Y C 1.741 177.623 175.900 -0.031 0.000 1.136 20 Y CA 1.439 59.522 58.100 -0.029 0.000 1.255 20 Y CB -0.696 37.745 38.460 -0.031 0.000 0.991 20 Y HN 0.886 nan 8.280 nan 0.000 0.552 21 G N -1.215 107.569 108.800 -0.028 0.000 2.609 21 G HA2 0.436 4.196 3.960 -0.334 0.000 0.082 21 G HA3 0.436 4.196 3.960 -0.334 0.000 0.082 21 G C -1.047 173.841 174.900 -0.019 0.000 1.075 21 G CA 0.001 45.085 45.100 -0.027 0.000 1.172 21 G HN 0.995 nan 8.290 nan 0.000 0.532 22 E N -1.449 118.742 120.200 -0.015 0.000 2.388 22 E HA 0.580 4.730 4.350 -0.334 0.000 0.280 22 E C -1.898 174.700 176.600 -0.004 0.000 1.019 22 E CA -0.968 55.427 56.400 -0.008 0.000 0.806 22 E CB 2.135 31.833 29.700 -0.003 0.000 1.246 22 E HN 0.537 nan 8.360 nan 0.000 0.443 23 V N 1.718 121.632 119.914 -0.000 0.000 2.417 23 V HA 0.384 4.303 4.120 -0.334 0.000 0.291 23 V C -0.349 175.747 176.094 0.004 0.000 1.024 23 V CA -0.541 61.761 62.300 0.003 0.000 0.861 23 V CB 1.359 33.192 31.823 0.017 0.000 0.985 23 V HN 0.618 nan 8.190 nan 0.000 0.436 24 Q N 2.391 122.183 119.800 -0.014 0.000 2.399 24 Q HA 0.589 4.728 4.340 -0.334 0.000 0.276 24 Q C -1.296 174.675 176.000 -0.049 0.000 1.098 24 Q CA -1.146 54.644 55.803 -0.021 0.000 0.827 24 Q CB 3.077 31.802 28.738 -0.022 0.000 1.386 24 Q HN 0.581 nan 8.270 nan 0.000 0.443 25 L N 1.361 122.545 121.223 -0.065 0.000 2.290 25 L HA 0.576 4.715 4.340 -0.334 0.000 0.284 25 L C -1.192 175.621 176.870 -0.095 0.000 1.078 25 L CA 0.232 54.982 54.840 -0.150 0.000 0.815 25 L CB 0.763 42.682 42.059 -0.233 0.000 1.162 25 L HN 0.688 nan 8.230 nan 0.000 0.435 26 A N 5.226 128.007 122.820 -0.065 0.000 2.342 26 A HA 0.787 4.907 4.320 -0.334 0.000 0.323 26 A C -1.257 176.488 177.584 0.268 0.000 1.125 26 A CA -0.572 51.527 52.037 0.103 0.000 0.785 26 A CB 1.465 20.481 19.000 0.027 0.000 1.221 26 A HN 0.518 nan 8.150 nan 0.000 0.463 27 V N 3.334 123.413 119.914 0.274 0.000 2.540 27 V HA 0.284 4.203 4.120 -0.334 0.000 0.302 27 V C 0.273 176.324 176.094 -0.071 0.000 1.035 27 V CA -1.082 61.299 62.300 0.136 0.000 0.873 27 V CB 1.724 33.553 31.823 0.011 0.000 0.992 27 V HN 0.965 nan 8.190 nan 0.000 0.428 28 N N 3.476 121.981 118.700 -0.325 0.000 2.454 28 N HA 0.035 4.575 4.740 -0.334 0.000 0.260 28 N C 1.305 176.566 175.510 -0.415 0.000 1.218 28 N CA 0.080 52.647 53.050 -0.806 0.000 0.904 28 N CB 0.962 39.025 38.487 -0.706 0.000 1.065 28 N HN 0.746 nan 8.380 nan 0.000 0.462 29 R N 3.098 123.356 120.500 -0.405 0.000 2.096 29 R HA -0.098 4.042 4.340 -0.334 0.000 0.235 29 R C 1.154 177.355 176.300 -0.166 0.000 1.127 29 R CA 1.524 57.488 56.100 -0.226 0.000 0.968 29 R CB 0.082 30.263 30.300 -0.198 0.000 0.861 29 R HN 0.487 nan 8.270 nan 0.000 0.440 30 V N -0.174 119.635 119.914 -0.176 0.000 2.436 30 V HA -0.115 3.805 4.120 -0.334 0.000 0.240 30 V C 2.364 178.396 176.094 -0.103 0.000 1.040 30 V CA 1.921 64.162 62.300 -0.099 0.000 1.052 30 V CB 0.104 31.887 31.823 -0.067 0.000 0.707 30 V HN 0.646 nan 8.190 nan 0.000 0.469 31 T N -2.884 111.585 114.554 -0.141 0.000 3.043 31 T HA 0.001 4.150 4.350 -0.334 0.000 0.263 31 T C 0.865 175.518 174.700 -0.079 0.000 1.094 31 T CA 0.888 62.928 62.100 -0.099 0.000 1.127 31 T CB -0.126 68.682 68.868 -0.100 0.000 0.905 31 T HN 0.586 nan 8.240 nan 0.000 0.490 32 E N 0.556 120.691 120.200 -0.108 0.000 3.181 32 E HA -0.178 3.972 4.350 -0.334 0.000 0.293 32 E C -0.057 176.532 176.600 -0.018 0.000 0.936 32 E CA 0.573 56.933 56.400 -0.066 0.000 0.975 32 E CB -1.564 28.113 29.700 -0.038 0.000 1.496 32 E HN 0.862 nan 8.360 nan 0.000 0.429 33 E N 0.580 120.772 120.200 -0.013 0.000 2.360 33 E HA 0.370 4.520 4.350 -0.334 0.000 0.269 33 E C -0.319 176.374 176.600 0.154 0.000 1.022 33 E CA 0.403 56.845 56.400 0.071 0.000 0.887 33 E CB 0.683 30.430 29.700 0.077 0.000 0.990 33 E HN 0.259 nan 8.360 nan 0.000 0.426 34 A N 3.666 126.583 122.820 0.162 0.000 2.312 34 A HA 0.592 4.711 4.320 -0.334 0.000 0.326 34 A C -0.665 177.056 177.584 0.228 0.000 1.172 34 A CA -0.489 51.627 52.037 0.133 0.000 0.821 34 A CB 1.135 20.121 19.000 -0.023 0.000 1.166 34 A HN 0.558 nan 8.150 nan 0.000 0.493 35 V N -1.531 118.492 119.914 0.181 0.000 3.087 35 V HA 0.902 4.822 4.120 -0.334 0.000 0.306 35 V C -0.132 176.017 176.094 0.091 0.000 1.187 35 V CA -0.497 61.948 62.300 0.242 0.000 0.999 35 V CB 1.159 33.117 31.823 0.224 0.000 1.049 35 V HN 1.806 nan 8.190 nan 0.000 0.431 36 A N 2.441 125.355 122.820 0.156 0.000 2.309 36 A HA 0.844 4.964 4.320 -0.334 0.000 0.298 36 A C -0.412 177.122 177.584 -0.082 0.000 1.165 36 A CA -0.625 51.451 52.037 0.066 0.000 0.821 36 A CB 1.264 20.366 19.000 0.170 0.000 1.102 36 A HN 1.541 nan 8.150 nan 0.000 0.500 37 V N 3.349 123.162 119.914 -0.169 0.000 2.350 37 V HA 0.281 4.201 4.120 -0.334 0.000 0.285 37 V C 0.210 176.235 176.094 -0.115 0.000 1.014 37 V CA -0.620 61.498 62.300 -0.302 0.000 0.831 37 V CB 1.232 32.762 31.823 -0.488 0.000 1.000 37 V HN 0.913 nan 8.190 nan 0.000 0.433 38 K N 5.665 126.032 120.400 -0.055 0.000 2.285 38 K HA 0.509 4.629 4.320 -0.334 0.000 0.286 38 K C -0.768 175.835 176.600 0.006 0.000 1.072 38 K CA -0.347 55.940 56.287 -0.001 0.000 0.913 38 K CB 0.494 33.014 32.500 0.033 0.000 1.067 38 K HN 0.643 nan 8.250 nan 0.000 0.479 39 I N 6.399 126.968 120.570 -0.002 0.000 2.330 39 I HA 0.124 4.094 4.170 -0.334 0.000 0.286 39 I C -0.401 175.668 176.117 -0.080 0.000 1.025 39 I CA -1.056 60.217 61.300 -0.045 0.000 1.197 39 I CB 1.300 39.314 38.000 0.023 0.000 1.358 39 I HN 0.302 nan 8.210 nan 0.000 0.467 40 V N 2.032 121.877 119.914 -0.116 0.000 2.384 40 V HA 0.398 4.317 4.120 -0.334 0.000 0.287 40 V C -0.048 175.979 176.094 -0.113 0.000 1.020 40 V CA -0.676 61.571 62.300 -0.088 0.000 0.850 40 V CB 1.756 33.542 31.823 -0.061 0.000 0.987 40 V HN 0.597 nan 8.190 nan 0.000 0.436 41 D N 5.112 125.462 120.400 -0.083 0.000 2.383 41 D HA 0.217 4.657 4.640 -0.334 0.000 0.245 41 D C 1.163 177.427 176.300 -0.059 0.000 1.263 41 D CA 0.074 54.029 54.000 -0.075 0.000 0.936 41 D CB 1.143 41.913 40.800 -0.050 0.000 1.053 41 D HN 0.689 nan 8.370 nan 0.000 0.507 42 M N 2.702 122.263 119.600 -0.064 0.000 2.144 42 M HA -0.248 4.031 4.480 -0.334 0.000 0.260 42 M C 1.930 178.210 176.300 -0.033 0.000 1.067 42 M CA 1.374 56.646 55.300 -0.045 0.000 1.095 42 M CB -0.148 32.427 32.600 -0.042 0.000 1.365 42 M HN 0.134 nan 8.290 nan 0.000 0.406 43 K N 0.869 121.251 120.400 -0.030 0.000 2.074 43 K HA -0.081 4.039 4.320 -0.334 0.000 0.209 43 K C 0.752 177.341 176.600 -0.019 0.000 1.048 43 K CA 1.339 57.613 56.287 -0.021 0.000 0.926 43 K CB -0.036 32.454 32.500 -0.018 0.000 0.713 43 K HN 0.238 nan 8.250 nan 0.000 0.444 49 P HA -0.176 nan 4.420 nan 0.000 0.214 49 P C 1.435 178.717 177.300 -0.030 0.000 1.163 49 P CA 1.820 64.905 63.100 -0.026 0.000 0.889 49 P CB 0.199 31.887 31.700 -0.020 0.000 0.790 50 E N -0.714 119.469 120.200 -0.029 0.000 2.031 50 E HA -0.261 3.888 4.350 -0.334 0.000 0.193 50 E C 2.035 178.613 176.600 -0.036 0.000 0.994 50 E CA 1.394 57.775 56.400 -0.031 0.000 0.800 50 E CB -0.453 29.230 29.700 -0.028 0.000 0.752 50 E HN 0.031 nan 8.360 nan 0.000 0.447 51 N N 0.461 119.141 118.700 -0.034 0.000 2.013 51 N HA -0.217 4.322 4.740 -0.334 0.000 0.195 51 N C 1.923 177.408 175.510 -0.043 0.000 1.051 51 N CA 1.695 54.723 53.050 -0.036 0.000 0.851 51 N CB -0.385 38.083 38.487 -0.033 0.000 1.044 51 N HN 0.246 nan 8.380 nan 0.000 0.422 52 I N 0.401 120.944 120.570 -0.044 0.000 2.361 52 I HA -0.146 3.824 4.170 -0.334 0.000 0.251 52 I C 1.865 177.937 176.117 -0.075 0.000 1.133 52 I CA 1.376 62.645 61.300 -0.052 0.000 1.413 52 I CB -0.389 37.582 38.000 -0.048 0.000 1.073 52 I HN 0.087 nan 8.210 nan 0.000 0.424 53 K N 0.757 121.115 120.400 -0.070 0.000 2.057 53 K HA -0.186 3.934 4.320 -0.334 0.000 0.207 53 K C 2.198 178.742 176.600 -0.094 0.000 1.049 53 K CA 1.480 57.716 56.287 -0.084 0.000 0.931 53 K CB -0.303 32.162 32.500 -0.059 0.000 0.714 53 K HN 0.309 nan 8.250 nan 0.000 0.440 54 K N 0.356 120.711 120.400 -0.074 0.000 2.103 54 K HA -0.138 3.982 4.320 -0.334 0.000 0.204 54 K C 1.978 178.527 176.600 -0.085 0.000 1.052 54 K CA 1.439 57.683 56.287 -0.072 0.000 0.945 54 K CB -0.009 32.461 32.500 -0.051 0.000 0.722 54 K HN 0.186 nan 8.250 nan 0.000 0.443 55 E N 0.619 120.773 120.200 -0.077 0.000 2.085 55 E HA -0.202 3.947 4.350 -0.334 0.000 0.194 55 E C 1.885 178.379 176.600 -0.176 0.000 0.994 55 E CA 1.335 57.691 56.400 -0.073 0.000 0.801 55 E CB -0.024 29.653 29.700 -0.038 0.000 0.743 55 E HN 0.348 nan 8.360 nan 0.000 0.453 56 I N 0.371 120.809 120.570 -0.220 0.000 2.252 56 I HA -0.285 3.684 4.170 -0.334 0.000 0.245 56 I C 2.817 178.708 176.117 -0.376 0.000 1.102 56 I CA 0.593 61.671 61.300 -0.369 0.000 1.385 56 I CB -0.384 37.400 38.000 -0.360 0.000 1.064 56 I HN 0.386 nan 8.210 nan 0.000 0.414 57 C N 1.503 120.669 119.300 -0.224 0.000 2.413 57 C HA -0.177 4.082 4.460 -0.334 0.000 0.276 57 C C 2.756 177.636 174.990 -0.183 0.000 1.236 57 C CA 0.942 59.864 59.018 -0.160 0.000 1.735 57 C CB -0.854 26.825 27.740 -0.102 0.000 2.031 57 C HN 0.402 nan 8.230 nan 0.000 0.474 58 I N 0.993 121.449 120.570 -0.189 0.000 2.252 58 I HA -0.162 3.807 4.170 -0.334 0.000 0.245 58 I C 2.405 178.320 176.117 -0.337 0.000 1.102 58 I CA 1.491 62.670 61.300 -0.200 0.000 1.385 58 I CB -0.741 37.181 38.000 -0.129 0.000 1.064 58 I HN 0.477 nan 8.210 nan 0.000 0.414 59 N N 1.082 119.501 118.700 -0.468 0.000 2.166 59 N HA -0.224 4.316 4.740 -0.334 0.000 0.186 59 N C 1.807 177.009 175.510 -0.513 0.000 1.019 59 N CA 1.267 53.941 53.050 -0.627 0.000 0.856 59 N CB -0.147 37.749 38.487 -0.984 0.000 0.993 59 N HN 0.328 nan 8.380 nan 0.000 0.426 60 K N 1.001 121.112 120.400 -0.481 0.000 2.280 60 K HA -0.056 4.064 4.320 -0.334 0.000 0.202 60 K C 1.836 178.432 176.600 -0.006 0.000 1.047 60 K CA 0.925 57.148 56.287 -0.107 0.000 0.942 60 K CB 0.057 32.538 32.500 -0.033 0.000 0.739 60 K HN 0.285 nan 8.250 nan 0.000 0.457 61 M N -0.194 119.366 119.600 -0.066 0.000 2.431 61 M HA 0.224 4.504 4.480 -0.334 0.000 0.237 61 M C -0.568 175.746 176.300 0.024 0.000 1.130 61 M CA 0.123 55.416 55.300 -0.011 0.000 1.002 61 M CB 0.307 32.889 32.600 -0.030 0.000 1.524 61 M HN -0.184 nan 8.290 nan 0.000 0.482 62 L N 2.047 123.273 121.223 0.005 0.000 2.309 62 L HA 0.523 4.663 4.340 -0.334 0.000 0.282 62 L C -0.660 176.292 176.870 0.137 0.000 1.036 62 L CA -0.536 54.366 54.840 0.103 0.000 0.806 62 L CB 1.263 43.273 42.059 -0.081 0.000 1.220 62 L HN 0.260 nan 8.230 nan 0.000 0.429 63 N N 2.134 120.941 118.700 0.180 0.000 2.747 63 N HA 0.277 4.816 4.740 -0.334 0.000 0.262 63 N C -1.471 173.915 175.510 -0.206 0.000 1.261 63 N CA -0.390 52.677 53.050 0.028 0.000 0.809 63 N CB 0.654 39.187 38.487 0.076 0.000 1.450 63 N HN 0.642 nan 8.380 nan 0.000 0.560 64 H N 1.785 120.628 119.070 -0.378 0.000 3.079 64 H HA 0.158 4.513 4.556 -0.335 0.000 0.356 64 H C 0.238 175.435 175.328 -0.219 0.000 1.221 64 H CA -0.395 55.346 56.048 -0.512 0.000 1.185 64 H CB 1.764 30.857 29.762 -1.115 0.000 1.882 64 H HN 0.554 nan 8.280 nan 0.000 0.543 65 E N 2.623 122.444 120.200 -0.632 0.000 2.331 65 E HA -0.164 3.986 4.350 -0.334 0.000 0.199 65 E C -0.212 176.326 176.600 -0.104 0.000 1.008 65 E CA 1.250 57.465 56.400 -0.307 0.000 0.843 65 E CB -0.127 29.386 29.700 -0.312 0.000 0.761 65 E HN 0.501 nan 8.360 nan 0.000 0.507 66 N N 0.097 118.836 118.700 0.065 0.000 2.328 66 N HA 0.187 4.726 4.740 -0.334 0.000 0.247 66 N C -1.282 174.352 175.510 0.206 0.000 1.165 66 N CA -0.141 53.018 53.050 0.183 0.000 0.873 66 N CB 1.514 40.149 38.487 0.246 0.000 1.125 66 N HN -0.116 nan 8.380 nan 0.000 0.513 67 V N 0.973 120.996 119.914 0.182 0.000 2.623 67 V HA 0.247 4.167 4.120 -0.334 0.000 0.304 67 V C 0.137 176.324 176.094 0.155 0.000 1.054 67 V CA -1.017 61.413 62.300 0.217 0.000 0.882 67 V CB 2.200 34.171 31.823 0.247 0.000 1.002 67 V HN -0.167 nan 8.190 nan 0.000 0.424 68 V N 4.600 124.627 119.914 0.188 0.000 2.539 68 V HA -0.026 3.893 4.120 -0.334 0.000 0.300 68 V C 0.756 176.895 176.094 0.075 0.000 1.019 68 V CA 0.332 62.705 62.300 0.122 0.000 1.160 68 V CB 0.241 32.153 31.823 0.149 0.000 0.901 68 V HN 0.846 nan 8.190 nan 0.000 0.481 69 K N 4.108 124.492 120.400 -0.028 0.000 2.355 69 K HA 0.195 4.315 4.320 -0.334 0.000 0.270 69 K C -0.576 175.875 176.600 -0.249 0.000 1.003 69 K CA -0.167 56.044 56.287 -0.125 0.000 0.957 69 K CB 0.366 32.761 32.500 -0.174 0.000 0.939 69 K HN 0.507 nan 8.250 nan 0.000 0.482 70 F N 4.586 124.363 119.950 -0.289 0.000 2.426 70 F HA 0.271 4.621 4.527 -0.295 0.000 0.348 70 F C -0.589 175.126 175.800 -0.141 0.000 1.124 70 F CA -0.583 57.290 58.000 -0.211 0.000 1.008 70 F CB 0.661 39.625 39.000 -0.059 0.000 1.139 70 F HN 0.582 nan 8.300 nan 0.000 0.452 71 Y N 3.672 123.692 120.300 -0.468 0.000 2.507 71 Y HA 0.568 4.907 4.550 -0.351 0.000 0.263 71 Y C 1.301 176.827 175.900 -0.623 0.000 1.093 71 Y CA -0.161 57.708 58.100 -0.386 0.000 1.285 71 Y CB -0.064 38.290 38.460 -0.178 0.000 1.115 71 Y HN 0.720 nan 8.280 nan 0.000 0.533 72 G N -0.842 107.353 108.800 -1.008 0.000 2.356 72 G HA2 0.380 4.140 3.960 -0.334 0.000 0.288 72 G HA3 0.380 4.140 3.960 -0.334 0.000 0.288 72 G C -1.896 172.886 174.900 -0.196 0.000 1.302 72 G CA -0.539 44.177 45.100 -0.640 0.000 0.887 72 G HN 0.433 nan 8.290 nan 0.000 0.521 73 H N -1.724 117.359 119.070 0.022 0.000 3.017 73 H HA 0.878 5.276 4.556 -0.264 0.000 0.346 73 H C -0.789 174.645 175.328 0.177 0.000 1.286 73 H CA -1.120 55.070 56.048 0.238 0.000 1.120 73 H CB 1.435 31.405 29.762 0.348 0.000 1.860 73 H HN 0.645 nan 8.280 nan 0.000 0.542 74 R N 1.128 121.814 120.500 0.310 0.000 2.575 74 R HA 0.385 4.525 4.340 -0.334 0.000 0.293 74 R C 0.350 176.842 176.300 0.320 0.000 0.983 74 R CA -1.136 55.094 56.100 0.216 0.000 0.887 74 R CB 1.918 32.366 30.300 0.247 0.000 1.184 74 R HN 0.554 nan 8.270 nan 0.000 0.445 75 R N 1.625 122.257 120.500 0.220 0.000 2.078 75 R HA -0.039 4.101 4.340 -0.334 0.000 0.224 75 R C -0.276 176.122 176.300 0.163 0.000 1.149 75 R CA 0.860 57.071 56.100 0.185 0.000 0.916 75 R CB -0.412 29.969 30.300 0.136 0.000 0.821 75 R HN 0.755 nan 8.270 nan 0.000 0.434 76 E N 0.631 120.925 120.200 0.156 0.000 2.452 76 E HA -0.240 3.910 4.350 -0.334 0.000 0.155 76 E C 0.633 177.300 176.600 0.112 0.000 1.746 76 E CA 0.338 56.833 56.400 0.158 0.000 0.636 76 E CB -1.195 28.668 29.700 0.271 0.000 1.069 76 E HN 0.660 nan 8.360 nan 0.000 0.335 77 G N 3.115 111.960 108.800 0.075 0.000 2.561 77 G HA2 -0.432 3.328 3.960 -0.334 0.000 0.289 77 G HA3 -0.432 3.328 3.960 -0.334 0.000 0.289 77 G C 0.241 175.157 174.900 0.027 0.000 1.169 77 G CA 0.373 45.502 45.100 0.049 0.000 0.980 77 G HN 0.595 nan 8.290 nan 0.000 0.550 78 N N 0.661 119.366 118.700 0.008 0.000 2.458 78 N HA 0.481 5.020 4.740 -0.334 0.000 0.274 78 N C -0.492 174.984 175.510 -0.056 0.000 1.242 78 N CA -0.135 52.906 53.050 -0.015 0.000 0.904 78 N CB -0.059 38.422 38.487 -0.010 0.000 1.206 78 N HN 0.433 nan 8.380 nan 0.000 0.510 79 I N 1.179 121.691 120.570 -0.096 0.000 2.534 79 I HA 0.174 4.143 4.170 -0.334 0.000 0.286 79 I C -0.759 175.133 176.117 -0.375 0.000 1.094 79 I CA -0.776 60.375 61.300 -0.248 0.000 1.055 79 I CB 1.928 39.735 38.000 -0.321 0.000 1.225 79 I HN -0.056 nan 8.210 nan 0.000 0.435 80 Q N 4.825 124.446 119.800 -0.298 0.000 2.261 80 Q HA 0.369 4.509 4.340 -0.334 0.000 0.252 80 Q C -1.492 174.327 176.000 -0.301 0.000 0.915 80 Q CA -0.086 55.608 55.803 -0.182 0.000 0.915 80 Q CB 1.694 30.399 28.738 -0.056 0.000 1.204 80 Q HN 0.370 nan 8.270 nan 0.000 0.421 81 Y N 2.367 122.752 120.300 0.141 0.000 2.376 81 Y HA 0.304 4.650 4.550 -0.340 0.000 0.326 81 Y C -0.482 175.535 175.900 0.195 0.000 0.970 81 Y CA -0.716 57.444 58.100 0.100 0.000 1.248 81 Y CB 1.009 39.550 38.460 0.137 0.000 1.117 81 Y HN 0.367 nan 8.280 nan 0.000 0.476 82 L N 4.657 126.020 121.223 0.234 0.000 2.265 82 L HA 0.404 4.543 4.340 -0.334 0.000 0.289 82 L C -0.917 176.033 176.870 0.133 0.000 1.033 82 L CA -0.315 54.709 54.840 0.306 0.000 0.814 82 L CB 0.016 42.246 42.059 0.286 0.000 1.203 82 L HN 0.379 nan 8.230 nan 0.000 0.423 83 F N 5.125 125.090 119.950 0.025 0.000 2.413 83 F HA 0.486 4.965 4.527 -0.080 0.000 0.359 83 F C 0.174 175.961 175.800 -0.021 0.000 1.122 83 F CA -0.137 57.839 58.000 -0.039 0.000 1.160 83 F CB 0.346 39.257 39.000 -0.149 0.000 1.146 83 F HN 0.223 nan 8.300 nan 0.000 0.514 84 L N 1.454 122.750 121.223 0.122 0.000 2.279 84 L HA 0.449 4.589 4.340 -0.334 0.000 0.262 84 L C 0.035 176.913 176.870 0.014 0.000 1.019 84 L CA -1.285 53.535 54.840 -0.033 0.000 0.823 84 L CB 1.595 43.697 42.059 0.072 0.000 1.358 84 L HN 0.390 nan 8.230 nan 0.000 0.432 85 E N 0.703 120.798 120.200 -0.174 0.000 2.415 85 E HA -0.064 4.086 4.350 -0.334 0.000 0.263 85 E C -1.531 175.201 176.600 0.220 0.000 0.995 85 E CA -0.158 56.299 56.400 0.095 0.000 0.915 85 E CB 0.556 30.259 29.700 0.007 0.000 0.951 85 E HN 0.384 nan 8.360 nan 0.000 0.449 86 Y N 5.029 125.435 120.300 0.177 0.000 2.365 86 Y HA 0.252 4.601 4.550 -0.335 0.000 0.340 86 Y C -0.934 175.024 175.900 0.097 0.000 1.016 86 Y CA -1.277 56.895 58.100 0.120 0.000 1.196 86 Y CB 0.622 39.158 38.460 0.128 0.000 1.167 86 Y HN 0.470 nan 8.280 nan 0.000 0.509 87 C N 6.194 125.200 119.300 -0.489 0.000 2.206 87 C HA 0.176 4.436 4.460 -0.334 0.000 0.324 87 C C 1.818 176.369 174.990 -0.730 0.000 1.120 87 C CA -0.135 58.614 59.018 -0.448 0.000 1.546 87 C CB -0.688 26.942 27.740 -0.183 0.000 2.023 87 C HN 1.077 nan 8.230 nan 0.000 0.448 88 S N 3.107 118.342 115.700 -0.775 0.000 2.392 88 S HA -0.148 4.121 4.470 -0.334 0.000 0.232 88 S C 1.992 176.481 174.600 -0.186 0.000 1.041 88 S CA 2.312 60.222 58.200 -0.484 0.000 1.026 88 S CB -0.200 62.909 63.200 -0.151 0.000 0.845 88 S HN 0.985 nan 8.310 nan 0.000 0.465 89 G N -0.316 108.401 108.800 -0.138 0.000 2.679 89 G HA2 0.416 4.175 3.960 -0.334 0.000 0.212 89 G HA3 0.416 4.175 3.960 -0.334 0.000 0.212 89 G C 0.966 175.838 174.900 -0.046 0.000 1.137 89 G CA 0.424 45.491 45.100 -0.054 0.000 0.787 89 G HN 1.209 nan 8.290 nan 0.000 0.534 90 G N -0.164 108.591 108.800 -0.074 0.000 2.632 90 G HA2 -0.200 3.559 3.960 -0.334 0.000 0.224 90 G HA3 -0.200 3.559 3.960 -0.334 0.000 0.224 90 G C -0.346 174.528 174.900 -0.043 0.000 1.341 90 G CA -0.252 44.827 45.100 -0.035 0.000 0.880 90 G HN 0.490 nan 8.290 nan 0.000 0.566 91 E N -0.261 119.930 120.200 -0.016 0.000 2.313 91 E HA 0.412 4.561 4.350 -0.334 0.000 0.272 91 E C 1.380 177.963 176.600 -0.029 0.000 1.038 91 E CA -0.475 55.915 56.400 -0.018 0.000 0.863 91 E CB 1.647 31.360 29.700 0.021 0.000 1.060 91 E HN 0.536 nan 8.360 nan 0.000 0.402 92 L N 3.386 124.552 121.223 -0.095 0.000 2.131 92 L HA -0.158 3.981 4.340 -0.334 0.000 0.210 92 L C 1.768 178.601 176.870 -0.062 0.000 1.092 92 L CA 1.556 56.281 54.840 -0.193 0.000 0.759 92 L CB -0.511 41.382 42.059 -0.277 0.000 0.903 92 L HN 0.706 nan 8.230 nan 0.000 0.435 93 F N 0.759 120.637 119.950 -0.120 0.000 2.115 93 F HA -0.312 4.016 4.527 -0.333 0.000 0.300 93 F C 1.958 177.724 175.800 -0.057 0.000 1.092 93 F CA 2.234 60.190 58.000 -0.074 0.000 1.245 93 F CB -0.364 38.601 39.000 -0.059 0.000 0.995 93 F HN 0.232 nan 8.300 nan 0.000 0.481 94 D N -0.341 120.159 120.400 0.167 0.000 2.348 94 D HA -0.051 4.388 4.640 -0.334 0.000 0.216 94 D C 1.880 178.164 176.300 -0.027 0.000 0.970 94 D CA 0.488 54.532 54.000 0.074 0.000 0.889 94 D CB -0.177 40.693 40.800 0.116 0.000 0.912 94 D HN 0.276 nan 8.370 nan 0.000 0.524 95 R N 0.015 120.482 120.500 -0.055 0.000 2.317 95 R HA 0.233 4.373 4.340 -0.334 0.000 0.208 95 R C 0.435 176.699 176.300 -0.059 0.000 0.914 95 R CA -0.139 55.941 56.100 -0.034 0.000 1.060 95 R CB 0.371 30.664 30.300 -0.012 0.000 1.015 95 R HN 0.222 nan 8.270 nan 0.000 0.498 96 I N 2.329 122.811 120.570 -0.147 0.000 2.291 96 I HA 0.094 4.064 4.170 -0.334 0.000 0.290 96 I C -0.159 175.842 176.117 -0.193 0.000 1.050 96 I CA -0.600 60.595 61.300 -0.176 0.000 1.245 96 I CB 0.988 38.832 38.000 -0.259 0.000 1.405 96 I HN -0.279 nan 8.210 nan 0.000 0.478 97 E N 8.532 128.657 120.200 -0.126 0.000 2.324 97 E HA 0.152 4.301 4.350 -0.334 0.000 0.271 97 E C -2.312 174.207 176.600 -0.136 0.000 1.028 97 E CA -1.431 54.901 56.400 -0.113 0.000 0.890 97 E CB 0.218 29.874 29.700 -0.074 0.000 1.004 97 E HN 0.250 nan 8.360 nan 0.000 0.431 98 P HA -0.087 nan 4.420 nan 0.000 0.261 98 P C -0.237 176.995 177.300 -0.114 0.000 1.183 98 P CA 0.717 63.736 63.100 -0.135 0.000 0.761 98 P CB 0.363 32.001 31.700 -0.104 0.000 0.785 99 D N 2.286 122.607 120.400 -0.132 0.000 3.046 99 D HA -0.183 4.257 4.640 -0.334 0.000 0.210 99 D C 0.489 176.719 176.300 -0.117 0.000 1.124 99 D CA 1.167 55.091 54.000 -0.125 0.000 0.986 99 D CB -0.799 39.942 40.800 -0.098 0.000 1.118 99 D HN 0.179 nan 8.370 nan 0.000 0.416 100 I N -2.268 118.233 120.570 -0.114 0.000 3.739 100 I HA 0.439 4.409 4.170 -0.334 0.000 0.272 100 I C 2.178 178.233 176.117 -0.102 0.000 1.167 100 I CA 1.462 62.704 61.300 -0.096 0.000 1.386 100 I CB -0.403 37.554 38.000 -0.073 0.000 1.490 100 I HN 0.339 nan 8.210 nan 0.000 0.452 101 G N 2.855 111.590 108.800 -0.107 0.000 2.709 101 G HA2 -0.154 3.606 3.960 -0.334 0.000 0.228 101 G HA3 -0.154 3.606 3.960 -0.334 0.000 0.228 101 G C -0.185 174.681 174.900 -0.057 0.000 1.215 101 G CA 0.161 45.203 45.100 -0.098 0.000 1.003 101 G HN 0.422 nan 8.290 nan 0.000 0.584 102 M N -1.906 117.678 119.600 -0.028 0.000 2.773 102 M HA 0.682 4.962 4.480 -0.334 0.000 0.270 102 M C -3.265 173.040 176.300 0.009 0.000 1.238 102 M CA -1.663 53.641 55.300 0.006 0.000 0.832 102 M CB 1.367 34.003 32.600 0.060 0.000 1.672 102 M HN 0.350 nan 8.290 nan 0.000 0.480 103 P HA 0.085 nan 4.420 nan 0.000 0.264 103 P C -0.018 177.294 177.300 0.020 0.000 1.193 103 P CA 0.259 63.362 63.100 0.005 0.000 0.763 103 P CB 0.621 32.316 31.700 -0.007 0.000 0.810 104 E N 4.930 125.153 120.200 0.038 0.000 2.114 104 E HA -0.223 3.926 4.350 -0.334 0.000 0.199 104 E C -0.825 175.833 176.600 0.096 0.000 1.008 104 E CA 1.756 58.218 56.400 0.103 0.000 0.810 104 E CB -0.961 28.822 29.700 0.138 0.000 0.739 104 E HN 0.423 nan 8.360 nan 0.000 0.456 105 P HA -0.114 nan 4.420 nan 0.000 0.217 105 P C 0.510 177.721 177.300 -0.148 0.000 1.150 105 P CA 1.399 64.456 63.100 -0.072 0.000 0.832 105 P CB 0.036 31.694 31.700 -0.071 0.000 0.787 106 D N -0.639 119.675 120.400 -0.142 0.000 2.144 106 D HA -0.084 4.356 4.640 -0.334 0.000 0.200 106 D C 1.987 178.127 176.300 -0.268 0.000 0.978 106 D CA 1.382 55.200 54.000 -0.304 0.000 0.833 106 D CB -0.705 39.974 40.800 -0.202 0.000 0.961 106 D HN 0.060 nan 8.370 nan 0.000 0.470 107 A N 0.830 123.658 122.820 0.015 0.000 1.930 107 A HA -0.211 3.908 4.320 -0.334 0.000 0.217 107 A C 2.135 179.828 177.584 0.181 0.000 1.175 107 A CA 1.454 53.604 52.037 0.190 0.000 0.627 107 A CB -0.591 18.517 19.000 0.181 0.000 0.815 107 A HN 0.198 nan 8.150 nan 0.000 0.443 108 Q N -0.481 119.339 119.800 0.033 0.000 2.079 108 Q HA -0.212 3.927 4.340 -0.334 0.000 0.200 108 Q C 2.363 178.004 176.000 -0.599 0.000 0.974 108 Q CA 1.693 57.291 55.803 -0.342 0.000 0.840 108 Q CB -0.156 28.158 28.738 -0.706 0.000 0.898 108 Q HN 0.699 nan 8.270 nan 0.000 0.430 109 R N -0.661 119.570 120.500 -0.449 0.000 2.073 109 R HA -0.154 3.986 4.340 -0.334 0.000 0.234 109 R C 2.004 178.222 176.300 -0.137 0.000 1.134 109 R CA 1.641 57.527 56.100 -0.356 0.000 0.952 109 R CB -0.275 29.806 30.300 -0.366 0.000 0.850 109 R HN 0.214 nan 8.270 nan 0.000 0.433 110 F N -0.106 119.836 119.950 -0.013 0.000 2.171 110 F HA -0.115 4.211 4.527 -0.334 0.000 0.300 110 F C 2.042 177.903 175.800 0.101 0.000 1.090 110 F CA 0.834 58.862 58.000 0.046 0.000 1.293 110 F CB -0.853 38.184 39.000 0.061 0.000 1.013 110 F HN 0.036 nan 8.300 nan 0.000 0.486 111 F N 0.248 120.296 119.950 0.163 0.000 2.146 111 F HA -0.165 4.162 4.527 -0.333 0.000 0.298 111 F C 2.610 178.540 175.800 0.215 0.000 1.096 111 F CA 1.706 59.811 58.000 0.175 0.000 1.275 111 F CB -0.808 38.323 39.000 0.218 0.000 1.008 111 F HN 0.062 nan 8.300 nan 0.000 0.480 112 H N -0.697 118.425 119.070 0.087 0.000 2.319 112 H HA -0.199 4.156 4.556 -0.334 0.000 0.299 112 H C 2.206 177.552 175.328 0.029 0.000 1.092 112 H CA 1.529 57.570 56.048 -0.010 0.000 1.302 112 H CB -0.154 29.530 29.762 -0.130 0.000 1.373 112 H HN 0.392 nan 8.280 nan 0.000 0.497 113 Q N 0.144 120.056 119.800 0.187 0.000 2.119 113 Q HA -0.137 4.002 4.340 -0.334 0.000 0.201 113 Q C 2.371 178.424 176.000 0.090 0.000 0.972 113 Q CA 1.016 56.906 55.803 0.145 0.000 0.847 113 Q CB -0.067 28.771 28.738 0.167 0.000 0.903 113 Q HN 0.309 nan 8.270 nan 0.000 0.433 114 L N 0.261 121.505 121.223 0.034 0.000 2.017 114 L HA -0.173 3.967 4.340 -0.334 0.000 0.208 114 L C 2.100 178.898 176.870 -0.120 0.000 1.073 114 L CA 1.713 56.520 54.840 -0.054 0.000 0.745 114 L CB -0.379 41.624 42.059 -0.093 0.000 0.894 114 L HN 0.209 nan 8.230 nan 0.000 0.432 115 M N -0.500 118.986 119.600 -0.190 0.000 2.159 115 M HA -0.148 4.131 4.480 -0.334 0.000 0.263 115 M C 2.414 178.688 176.300 -0.043 0.000 1.063 115 M CA 1.749 56.956 55.300 -0.155 0.000 1.110 115 M CB -1.672 30.870 32.600 -0.096 0.000 1.374 115 M HN 0.472 nan 8.290 nan 0.000 0.411 116 A N 0.234 123.078 122.820 0.039 0.000 1.883 116 A HA -0.055 4.065 4.320 -0.334 0.000 0.217 116 A C 2.443 180.026 177.584 -0.000 0.000 1.186 116 A CA 2.136 54.226 52.037 0.089 0.000 0.624 116 A CB -1.495 17.623 19.000 0.196 0.000 0.822 116 A HN 0.504 nan 8.150 nan 0.000 0.444 117 G N -0.701 108.112 108.800 0.023 0.000 2.421 117 G HA2 -0.112 3.647 3.960 -0.334 0.000 0.216 117 G HA3 -0.112 3.647 3.960 -0.334 0.000 0.216 117 G C 1.512 176.386 174.900 -0.043 0.000 1.171 117 G CA 1.281 46.369 45.100 -0.019 0.000 0.775 117 G HN 0.336 nan 8.290 nan 0.000 0.543 118 V N 0.447 120.297 119.914 -0.106 0.000 2.343 118 V HA -0.153 3.766 4.120 -0.334 0.000 0.247 118 V C 3.014 178.925 176.094 -0.304 0.000 1.051 118 V CA 1.340 63.488 62.300 -0.254 0.000 1.036 118 V CB -0.322 31.313 31.823 -0.313 0.000 0.654 118 V HN 0.236 nan 8.190 nan 0.000 0.451 119 V N -0.699 119.125 119.914 -0.150 0.000 2.343 119 V HA -0.305 3.615 4.120 -0.334 0.000 0.247 119 V C 2.214 178.300 176.094 -0.015 0.000 1.051 119 V CA 2.532 64.800 62.300 -0.052 0.000 1.036 119 V CB -0.758 31.064 31.823 -0.002 0.000 0.654 119 V HN 0.691 nan 8.190 nan 0.000 0.451 120 Y N 0.522 120.702 120.300 -0.199 0.000 2.114 120 Y HA -0.233 4.116 4.550 -0.336 0.000 0.284 120 Y C 2.220 178.083 175.900 -0.061 0.000 1.143 120 Y CA 1.736 59.703 58.100 -0.221 0.000 1.135 120 Y CB -0.434 37.649 38.460 -0.629 0.000 0.980 120 Y HN 0.134 nan 8.280 nan 0.000 0.499 121 L N -0.567 120.564 121.223 -0.154 0.000 1.989 121 L HA -0.325 3.815 4.340 -0.334 0.000 0.211 121 L C 2.540 179.478 176.870 0.113 0.000 1.071 121 L CA 2.118 56.917 54.840 -0.068 0.000 0.749 121 L CB -1.002 41.161 42.059 0.174 0.000 0.890 121 L HN 0.401 nan 8.230 nan 0.000 0.431 122 H N -0.996 118.135 119.070 0.101 0.000 2.421 122 H HA -0.123 4.233 4.556 -0.334 0.000 0.298 122 H C 2.250 177.650 175.328 0.120 0.000 1.087 122 H CA 0.498 56.707 56.048 0.268 0.000 1.330 122 H CB -0.084 29.812 29.762 0.224 0.000 1.388 122 H HN 0.438 nan 8.280 nan 0.000 0.526 123 G N 0.624 109.482 108.800 0.097 0.000 2.443 123 G HA2 -0.193 3.567 3.960 -0.334 0.000 0.219 123 G HA3 -0.193 3.567 3.960 -0.334 0.000 0.219 123 G C 1.454 176.285 174.900 -0.115 0.000 1.131 123 G CA 0.283 45.376 45.100 -0.012 0.000 0.775 123 G HN 0.410 nan 8.290 nan 0.000 0.547 124 I N 0.150 120.594 120.570 -0.211 0.000 3.861 124 I HA 0.292 4.262 4.170 -0.334 0.000 0.329 124 I C 1.555 177.547 176.117 -0.207 0.000 1.321 124 I CA 0.623 61.784 61.300 -0.231 0.000 1.126 124 I CB -0.114 37.680 38.000 -0.342 0.000 1.018 124 I HN 0.261 nan 8.210 nan 0.000 0.407 125 G N 2.439 111.087 108.800 -0.254 0.000 2.143 125 G HA2 -0.298 3.462 3.960 -0.334 0.000 0.248 125 G HA3 -0.298 3.462 3.960 -0.334 0.000 0.248 125 G C 0.100 174.773 174.900 -0.379 0.000 0.991 125 G CA 0.470 45.213 45.100 -0.594 0.000 0.689 125 G HN 0.560 nan 8.290 nan 0.000 0.522 126 I N -1.111 119.518 120.570 0.099 0.000 2.493 126 I HA 0.883 4.852 4.170 -0.334 0.000 0.298 126 I C -0.155 176.315 176.117 0.589 0.000 0.998 126 I CA -0.612 60.872 61.300 0.306 0.000 1.137 126 I CB 2.497 40.592 38.000 0.158 0.000 1.310 126 I HN 0.115 nan 8.210 nan 0.000 0.445 127 T N 3.784 118.649 114.554 0.519 0.000 2.829 127 T HA 0.297 4.447 4.350 -0.334 0.000 0.280 127 T C 0.549 175.440 174.700 0.319 0.000 0.999 127 T CA -0.265 62.064 62.100 0.382 0.000 0.983 127 T CB 0.619 69.563 68.868 0.128 0.000 0.968 127 T HN 0.810 nan 8.240 nan 0.000 0.446 128 H N 4.563 123.761 119.070 0.213 0.000 2.363 128 H HA 0.081 4.436 4.556 -0.335 0.000 0.301 128 H C 1.245 176.594 175.328 0.035 0.000 1.074 128 H CA 1.855 57.957 56.048 0.090 0.000 1.354 128 H CB 0.201 29.954 29.762 -0.015 0.000 1.397 128 H HN 0.823 nan 8.280 nan 0.000 0.516 129 R N -0.493 120.127 120.500 0.200 0.000 3.922 129 R HA -0.185 3.955 4.340 -0.334 0.000 0.447 129 R C -0.519 175.856 176.300 0.125 0.000 1.035 129 R CA 1.189 57.365 56.100 0.126 0.000 1.289 129 R CB -1.561 28.779 30.300 0.067 0.000 1.906 129 R HN 0.338 nan 8.270 nan 0.000 0.540 130 D N 0.231 120.787 120.400 0.262 0.000 3.078 130 D HA 0.266 4.705 4.640 -0.334 0.000 0.363 130 D C -0.384 175.986 176.300 0.117 0.000 1.391 130 D CA -0.262 53.829 54.000 0.151 0.000 0.754 130 D CB 0.296 41.118 40.800 0.037 0.000 1.238 130 D HN 0.153 nan 8.370 nan 0.000 0.500 131 I N 2.224 122.811 120.570 0.027 0.000 2.517 131 I HA 0.136 4.106 4.170 -0.334 0.000 0.285 131 I C 0.471 176.401 176.117 -0.312 0.000 1.106 131 I CA 0.528 61.699 61.300 -0.216 0.000 1.402 131 I CB 0.258 38.162 38.000 -0.159 0.000 1.399 131 I HN 0.071 nan 8.210 nan 0.000 0.535 132 K N 5.191 125.344 120.400 -0.412 0.000 2.607 132 K HA 0.412 4.532 4.320 -0.334 0.000 0.287 132 K C -2.878 173.537 176.600 -0.308 0.000 0.996 132 K CA -1.491 54.392 56.287 -0.673 0.000 0.876 132 K CB 1.143 32.933 32.500 -1.183 0.000 1.496 132 K HN -0.083 nan 8.250 nan 0.000 0.415 133 P HA -0.204 nan 4.420 nan 0.000 0.217 133 P C 0.255 177.558 177.300 0.004 0.000 1.148 133 P CA 1.495 64.590 63.100 -0.008 0.000 0.834 133 P CB 0.145 31.930 31.700 0.142 0.000 0.783 134 E N -1.279 118.895 120.200 -0.042 0.000 2.268 134 E HA -0.089 4.061 4.350 -0.334 0.000 0.195 134 E C 1.162 177.696 176.600 -0.111 0.000 0.995 134 E CA 0.775 57.107 56.400 -0.112 0.000 0.836 134 E CB -0.543 29.031 29.700 -0.211 0.000 0.763 134 E HN 0.272 nan 8.360 nan 0.000 0.491 135 N N -0.096 118.526 118.700 -0.131 0.000 2.230 135 N HA 0.117 4.657 4.740 -0.334 0.000 0.202 135 N C -0.648 174.780 175.510 -0.138 0.000 1.119 135 N CA 0.165 53.142 53.050 -0.122 0.000 0.851 135 N CB 0.695 39.112 38.487 -0.117 0.000 0.990 135 N HN 0.118 nan 8.380 nan 0.000 0.497 136 L N 1.705 122.849 121.223 -0.132 0.000 2.294 136 L HA 0.460 4.599 4.340 -0.334 0.000 0.283 136 L C -0.212 176.589 176.870 -0.116 0.000 1.015 136 L CA -0.391 54.370 54.840 -0.132 0.000 0.831 136 L CB 1.282 43.250 42.059 -0.151 0.000 1.217 136 L HN -0.231 nan 8.230 nan 0.000 0.420 137 L N 3.941 125.112 121.223 -0.086 0.000 2.358 137 L HA 0.629 4.769 4.340 -0.334 0.000 0.268 137 L C -0.422 176.399 176.870 -0.083 0.000 1.032 137 L CA -0.815 53.977 54.840 -0.080 0.000 0.805 137 L CB 1.659 43.686 42.059 -0.053 0.000 1.253 137 L HN 0.432 nan 8.230 nan 0.000 0.452 138 L N 0.790 121.964 121.223 -0.082 0.000 2.365 138 L HA 0.394 4.533 4.340 -0.334 0.000 0.273 138 L C -0.681 176.155 176.870 -0.055 0.000 1.000 138 L CA -0.883 53.929 54.840 -0.047 0.000 0.819 138 L CB 1.957 43.994 42.059 -0.037 0.000 1.284 138 L HN 0.641 nan 8.230 nan 0.000 0.418 139 D N 1.328 121.714 120.400 -0.023 0.000 2.507 139 D HA 0.039 4.478 4.640 -0.334 0.000 0.280 139 D C 0.986 177.272 176.300 -0.024 0.000 1.219 139 D CA -0.439 53.532 54.000 -0.048 0.000 1.085 139 D CB 0.402 41.194 40.800 -0.014 0.000 1.134 139 D HN 0.579 nan 8.370 nan 0.000 0.583 140 E N 0.309 120.499 120.200 -0.017 0.000 2.160 140 E HA -0.267 3.882 4.350 -0.334 0.000 0.195 140 E C 1.065 177.679 176.600 0.023 0.000 0.991 140 E CA 1.140 57.545 56.400 0.008 0.000 0.810 140 E CB -0.427 29.287 29.700 0.024 0.000 0.742 140 E HN 0.514 nan 8.360 nan 0.000 0.466 141 R N 0.830 121.347 120.500 0.028 0.000 2.515 141 R HA 0.077 4.217 4.340 -0.334 0.000 0.294 141 R C -0.367 175.965 176.300 0.052 0.000 1.021 141 R CA 0.192 56.312 56.100 0.032 0.000 1.081 141 R CB 0.141 30.455 30.300 0.024 0.000 1.263 141 R HN 0.017 nan 8.270 nan 0.000 0.557 142 D N 0.758 121.205 120.400 0.077 0.000 2.945 142 D HA -0.166 4.274 4.640 -0.334 0.000 0.225 142 D C -0.938 175.491 176.300 0.216 0.000 1.158 142 D CA 1.011 55.107 54.000 0.161 0.000 0.805 142 D CB -1.303 39.603 40.800 0.176 0.000 1.098 142 D HN 0.430 nan 8.370 nan 0.000 0.426 143 N N 0.427 119.203 118.700 0.126 0.000 2.458 143 N HA 0.354 4.893 4.740 -0.334 0.000 0.270 143 N C 0.372 175.955 175.510 0.122 0.000 1.102 143 N CA -0.418 52.706 53.050 0.123 0.000 0.967 143 N CB 1.356 39.881 38.487 0.063 0.000 1.078 143 N HN 0.208 nan 8.380 nan 0.000 0.471 144 L N 2.300 123.619 121.223 0.161 0.000 2.397 144 L HA 0.299 4.439 4.340 -0.334 0.000 0.271 144 L C -0.662 176.242 176.870 0.057 0.000 1.148 144 L CA 0.050 54.938 54.840 0.081 0.000 0.825 144 L CB 0.299 42.422 42.059 0.106 0.000 1.117 144 L HN 0.491 nan 8.230 nan 0.000 0.456 145 K N 5.949 126.362 120.400 0.022 0.000 2.507 145 K HA 0.457 4.577 4.320 -0.334 0.000 0.251 145 K C -1.203 175.414 176.600 0.028 0.000 0.943 145 K CA -0.548 55.768 56.287 0.047 0.000 0.794 145 K CB 2.196 34.725 32.500 0.048 0.000 1.188 145 K HN 0.508 nan 8.250 nan 0.000 0.428 146 I N 2.703 123.309 120.570 0.060 0.000 2.496 146 I HA 0.045 4.014 4.170 -0.334 0.000 0.285 146 I C 0.529 176.689 176.117 0.071 0.000 1.080 146 I CA 0.368 61.664 61.300 -0.005 0.000 1.404 146 I CB 0.849 38.856 38.000 0.012 0.000 1.403 146 I HN 0.664 nan 8.210 nan 0.000 0.539 147 S N 4.013 119.687 115.700 -0.043 0.000 2.667 147 S HA 0.562 4.831 4.470 -0.334 0.000 0.292 147 S C -0.711 173.832 174.600 -0.095 0.000 1.126 147 S CA -0.732 57.478 58.200 0.018 0.000 0.881 147 S CB 2.056 65.279 63.200 0.039 0.000 1.132 147 S HN 0.745 nan 8.310 nan 0.000 0.492 148 D N -0.303 120.065 120.400 -0.054 0.000 4.520 148 D HA -0.156 4.284 4.640 -0.334 0.000 0.245 148 D C -1.051 175.004 176.300 -0.407 0.000 1.068 148 D CA 0.341 54.276 54.000 -0.109 0.000 1.211 148 D CB -1.442 39.307 40.800 -0.085 0.000 0.818 148 D HN 0.532 nan 8.370 nan 0.000 0.392 149 F N 1.159 121.059 119.950 -0.083 0.000 2.819 149 F HA 0.396 4.723 4.527 -0.334 0.000 0.294 149 F C 2.136 177.842 175.800 -0.157 0.000 1.166 149 F CA 0.123 58.021 58.000 -0.169 0.000 1.374 149 F CB 0.729 39.674 39.000 -0.093 0.000 0.956 149 F HN 0.385 nan 8.300 nan 0.000 0.509 150 G N -0.119 108.639 108.800 -0.070 0.000 2.448 150 G HA2 -0.099 3.661 3.960 -0.334 0.000 0.218 150 G HA3 -0.099 3.661 3.960 -0.334 0.000 0.218 150 G C 1.369 176.225 174.900 -0.072 0.000 1.135 150 G CA 0.504 45.572 45.100 -0.054 0.000 0.784 150 G HN 0.405 nan 8.290 nan 0.000 0.543 151 L N 0.273 121.416 121.223 -0.133 0.000 2.693 151 L HA 0.403 4.542 4.340 -0.334 0.000 0.235 151 L C 1.537 178.357 176.870 -0.084 0.000 1.127 151 L CA -0.452 54.327 54.840 -0.101 0.000 0.914 151 L CB 0.228 42.222 42.059 -0.109 0.000 1.193 151 L HN 0.181 nan 8.230 nan 0.000 0.502 152 A N 0.017 122.782 122.820 -0.090 0.000 2.366 152 A HA 0.505 4.625 4.320 -0.334 0.000 0.249 152 A C 0.179 177.803 177.584 0.067 0.000 1.084 152 A CA 0.408 52.458 52.037 0.021 0.000 0.794 152 A CB 0.759 19.872 19.000 0.189 0.000 1.034 152 A HN 0.110 nan 8.150 nan 0.000 0.491 153 T N -0.716 113.907 114.554 0.115 0.000 2.802 153 T HA 0.440 4.590 4.350 -0.334 0.000 0.311 153 T C -1.359 173.428 174.700 0.146 0.000 1.405 153 T CA -0.399 61.757 62.100 0.094 0.000 1.016 153 T CB 1.051 69.962 68.868 0.072 0.000 1.352 153 T HN 0.709 nan 8.240 nan 0.000 0.498 154 V N 4.709 124.675 119.914 0.086 0.000 2.432 154 V HA 0.346 4.265 4.120 -0.334 0.000 0.271 154 V C 0.708 176.863 176.094 0.102 0.000 1.046 154 V CA -0.073 62.265 62.300 0.063 0.000 0.945 154 V CB 0.373 32.196 31.823 -0.001 0.000 0.992 154 V HN 0.841 nan 8.190 nan 0.000 0.471 155 F N 3.025 122.993 119.950 0.031 0.000 2.704 155 F HA 0.515 4.841 4.527 -0.335 0.000 0.304 155 F C 0.694 176.513 175.800 0.031 0.000 1.094 155 F CA -0.421 57.590 58.000 0.017 0.000 1.275 155 F CB 0.252 39.257 39.000 0.008 0.000 1.073 155 F HN 0.320 nan 8.300 nan 0.000 0.586 156 R N 0.690 120.840 120.500 -0.582 0.000 2.514 156 R HA 0.381 4.521 4.340 -0.334 0.000 0.296 156 R C -2.458 173.756 176.300 -0.143 0.000 1.012 156 R CA -0.644 55.227 56.100 -0.380 0.000 0.897 156 R CB 1.645 31.588 30.300 -0.595 0.000 1.184 156 R HN 0.238 nan 8.270 nan 0.000 0.440 157 Y N 3.531 123.729 120.300 -0.169 0.000 2.433 157 Y HA 0.224 4.573 4.550 -0.335 0.000 0.337 157 Y C -0.263 175.585 175.900 -0.086 0.000 1.026 157 Y CA -0.583 57.444 58.100 -0.121 0.000 1.037 157 Y CB 1.685 40.090 38.460 -0.091 0.000 1.245 157 Y HN 0.929 nan 8.280 nan 0.000 0.443 158 N N 4.213 122.639 118.700 -0.456 0.000 2.735 158 N HA -0.337 4.202 4.740 -0.334 0.000 0.248 158 N C -0.159 175.272 175.510 -0.131 0.000 1.083 158 N CA 0.887 53.773 53.050 -0.274 0.000 0.703 158 N CB -0.784 37.615 38.487 -0.146 0.000 1.005 158 N HN 0.773 nan 8.380 nan 0.000 0.550 159 N N -0.823 117.797 118.700 -0.135 0.000 2.708 159 N HA -0.228 4.312 4.740 -0.334 0.000 0.251 159 N C -0.703 174.783 175.510 -0.040 0.000 1.123 159 N CA 1.343 54.344 53.050 -0.083 0.000 0.739 159 N CB -0.230 38.217 38.487 -0.066 0.000 1.113 159 N HN 0.481 nan 8.380 nan 0.000 0.561 160 R N 1.113 121.598 120.500 -0.025 0.000 2.439 160 R HA 0.401 4.541 4.340 -0.334 0.000 0.310 160 R C -0.867 175.446 176.300 0.022 0.000 0.955 160 R CA -0.635 55.471 56.100 0.010 0.000 0.853 160 R CB 0.947 31.261 30.300 0.023 0.000 1.171 160 R HN 0.307 nan 8.270 nan 0.000 0.449 161 E N 2.981 123.212 120.200 0.051 0.000 2.313 161 E HA 0.137 4.287 4.350 -0.334 0.000 0.276 161 E C -0.753 175.897 176.600 0.083 0.000 1.031 161 E CA -0.431 56.030 56.400 0.102 0.000 0.857 161 E CB 0.773 30.585 29.700 0.187 0.000 1.040 161 E HN 0.403 nan 8.360 nan 0.000 0.408 162 R N 5.375 125.932 120.500 0.095 0.000 2.343 162 R HA 0.297 4.436 4.340 -0.334 0.000 0.320 162 R C -0.680 175.629 176.300 0.015 0.000 0.956 162 R CA -0.606 55.516 56.100 0.036 0.000 0.836 162 R CB 0.621 30.936 30.300 0.025 0.000 1.151 162 R HN 0.529 nan 8.270 nan 0.000 0.450 163 L N 5.363 126.534 121.223 -0.086 0.000 2.426 163 L HA 0.241 4.381 4.340 -0.334 0.000 0.271 163 L C 0.164 176.880 176.870 -0.257 0.000 1.169 163 L CA -0.319 54.397 54.840 -0.207 0.000 0.836 163 L CB 0.609 42.497 42.059 -0.286 0.000 1.112 163 L HN 0.497 nan 8.230 nan 0.000 0.465 164 L N 2.851 123.831 121.223 -0.404 0.000 2.416 164 L HA 0.368 4.507 4.340 -0.334 0.000 0.262 164 L C 0.797 177.104 176.870 -0.938 0.000 1.093 164 L CA -0.381 54.161 54.840 -0.498 0.000 0.801 164 L CB 1.052 42.938 42.059 -0.288 0.000 1.191 164 L HN 0.809 nan 8.230 nan 0.000 0.459 165 N N -0.158 118.202 118.700 -0.567 0.000 1.952 165 N HA -0.019 4.520 4.740 -0.334 0.000 0.231 165 N C 0.056 175.520 175.510 -0.077 0.000 1.378 165 N CA -0.366 52.431 53.050 -0.422 0.000 0.828 165 N CB 0.791 39.131 38.487 -0.246 0.000 1.097 165 N HN 0.450 nan 8.380 nan 0.000 0.476 166 K N 1.449 121.840 120.400 -0.015 0.000 2.350 166 K HA 0.168 4.288 4.320 -0.334 0.000 0.279 166 K C -0.001 176.695 176.600 0.161 0.000 1.027 166 K CA -0.329 55.994 56.287 0.061 0.000 0.969 166 K CB 0.651 33.170 32.500 0.031 0.000 0.954 166 K HN -0.040 nan 8.250 nan 0.000 0.474 167 M N 4.677 124.341 119.600 0.107 0.000 2.193 167 M HA 0.132 4.411 4.480 -0.334 0.000 0.342 167 M C -0.733 175.601 176.300 0.056 0.000 1.413 167 M CA -0.156 55.195 55.300 0.085 0.000 1.191 167 M CB -0.441 32.185 32.600 0.043 0.000 1.633 167 M HN 0.547 nan 8.290 nan 0.000 0.458 168 C N 1.542 120.878 119.300 0.059 0.000 2.802 168 C HA 0.981 5.241 4.460 -0.334 0.000 0.307 168 C C 0.740 175.748 174.990 0.029 0.000 1.222 168 C CA -0.093 58.948 59.018 0.039 0.000 1.580 168 C CB 1.549 29.317 27.740 0.047 0.000 2.119 168 C HN 1.080 nan 8.230 nan 0.000 0.479 169 G N 1.538 110.355 108.800 0.027 0.000 2.318 169 G HA2 0.248 4.007 3.960 -0.334 0.000 0.367 169 G HA3 0.248 4.007 3.960 -0.334 0.000 0.367 169 G C -1.027 173.908 174.900 0.058 0.000 1.260 169 G CA -0.259 44.869 45.100 0.046 0.000 1.055 169 G HN 0.799 nan 8.290 nan 0.000 0.484 170 T N 1.410 116.032 114.554 0.114 0.000 2.881 170 T HA 0.471 4.621 4.350 -0.334 0.000 0.291 170 T C 1.330 176.150 174.700 0.201 0.000 0.990 170 T CA -0.418 61.778 62.100 0.160 0.000 0.976 170 T CB 1.670 70.666 68.868 0.215 0.000 0.970 170 T HN 0.655 nan 8.240 nan 0.000 0.438 171 L N 4.556 125.851 121.223 0.119 0.000 2.058 171 L HA -0.109 4.031 4.340 -0.334 0.000 0.226 171 L C -0.654 176.283 176.870 0.111 0.000 1.089 171 L CA 2.109 57.000 54.840 0.085 0.000 0.799 171 L CB -1.597 40.493 42.059 0.052 0.000 0.900 171 L HN 0.492 nan 8.230 nan 0.000 0.442 172 P HA -0.149 nan 4.420 nan 0.000 0.222 172 P C 0.886 178.090 177.300 -0.160 0.000 1.147 172 P CA 1.391 64.440 63.100 -0.086 0.000 0.790 172 P CB -0.058 31.449 31.700 -0.322 0.000 0.780 173 Y N -2.653 117.754 120.300 0.178 0.000 2.449 173 Y HA 0.183 4.534 4.550 -0.332 0.000 0.254 173 Y C 1.198 177.284 175.900 0.311 0.000 1.140 173 Y CA -0.320 57.918 58.100 0.230 0.000 1.272 173 Y CB -0.095 38.446 38.460 0.135 0.000 1.114 173 Y HN -0.269 nan 8.280 nan 0.000 0.525 174 V N 1.311 121.397 119.914 0.287 0.000 2.775 174 V HA 0.562 4.482 4.120 -0.334 0.000 0.299 174 V C 0.379 176.313 176.094 -0.267 0.000 1.062 174 V CA -0.896 61.438 62.300 0.057 0.000 1.063 174 V CB 0.781 32.582 31.823 -0.037 0.000 0.994 174 V HN 0.236 nan 8.190 nan 0.000 0.483 175 A N 8.198 130.677 122.820 -0.568 0.000 2.407 175 A HA 0.477 4.597 4.320 -0.334 0.000 0.248 175 A C -1.078 175.942 177.584 -0.940 0.000 1.082 175 A CA -0.851 50.442 52.037 -1.239 0.000 0.785 175 A CB 0.111 18.680 19.000 -0.718 0.000 1.020 175 A HN 0.774 nan 8.150 nan 0.000 0.489 176 P HA -0.224 nan 4.420 nan 0.000 0.218 176 P C 0.978 178.013 177.300 -0.441 0.000 1.148 176 P CA 1.583 64.281 63.100 -0.670 0.000 0.822 176 P CB 0.089 31.433 31.700 -0.592 0.000 0.784 177 E N 0.379 120.325 120.200 -0.423 0.000 2.204 177 E HA -0.144 4.006 4.350 -0.334 0.000 0.194 177 E C 2.026 178.404 176.600 -0.370 0.000 0.989 177 E CA 0.618 56.845 56.400 -0.287 0.000 0.824 177 E CB -1.318 28.268 29.700 -0.189 0.000 0.756 177 E HN 0.183 nan 8.360 nan 0.000 0.477 178 L N 1.071 121.922 121.223 -0.620 0.000 2.131 178 L HA -0.082 4.058 4.340 -0.334 0.000 0.210 178 L C 2.149 178.856 176.870 -0.273 0.000 1.092 178 L CA 1.402 55.823 54.840 -0.699 0.000 0.759 178 L CB -0.502 41.164 42.059 -0.655 0.000 0.903 178 L HN 0.185 nan 8.230 nan 0.000 0.435 179 L N -1.134 119.940 121.223 -0.247 0.000 2.477 179 L HA -0.036 4.104 4.340 -0.334 0.000 0.220 179 L C 2.178 178.985 176.870 -0.105 0.000 1.106 179 L CA 0.257 55.005 54.840 -0.154 0.000 0.851 179 L CB -0.109 41.841 42.059 -0.182 0.000 0.994 179 L HN 0.172 nan 8.230 nan 0.000 0.462 180 K N -0.268 120.067 120.400 -0.108 0.000 2.365 180 K HA 0.196 4.315 4.320 -0.334 0.000 0.195 180 K C 0.307 176.900 176.600 -0.011 0.000 1.079 180 K CA 0.089 56.340 56.287 -0.060 0.000 0.979 180 K CB 0.612 33.068 32.500 -0.073 0.000 0.929 180 K HN 0.140 nan 8.250 nan 0.000 0.523 181 R N 0.468 120.985 120.500 0.028 0.000 2.832 181 R HA 0.337 4.476 4.340 -0.334 0.000 0.271 181 R C 0.471 176.852 176.300 0.135 0.000 0.996 181 R CA -0.665 55.483 56.100 0.080 0.000 0.977 181 R CB 1.379 31.743 30.300 0.107 0.000 1.168 181 R HN -0.051 nan 8.270 nan 0.000 0.482 182 R N 0.679 121.220 120.500 0.068 0.000 2.073 182 R HA -0.013 4.127 4.340 -0.334 0.000 0.229 182 R C -0.160 176.110 176.300 -0.050 0.000 1.120 182 R CA 1.353 57.469 56.100 0.026 0.000 0.967 182 R CB 0.464 30.754 30.300 -0.016 0.000 0.862 182 R HN 0.606 nan 8.270 nan 0.000 0.436 183 E N -0.757 119.390 120.200 -0.089 0.000 2.277 183 E HA 0.354 4.504 4.350 -0.334 0.000 0.266 183 E C -1.416 175.062 176.600 -0.203 0.000 0.901 183 E CA -0.818 55.390 56.400 -0.321 0.000 0.782 183 E CB 1.940 31.491 29.700 -0.249 0.000 1.228 183 E HN 0.073 nan 8.360 nan 0.000 0.424 184 F N -2.117 117.762 119.950 -0.119 0.000 2.719 184 F HA 0.365 4.691 4.527 -0.335 0.000 0.309 184 F C -0.625 175.089 175.800 -0.144 0.000 1.138 184 F CA -1.215 56.715 58.000 -0.117 0.000 0.943 184 F CB 0.599 39.562 39.000 -0.061 0.000 1.304 184 F HN 0.304 nan 8.300 nan 0.000 0.445 185 H N 1.247 120.423 119.070 0.177 0.000 2.732 185 H HA 0.431 4.786 4.556 -0.334 0.000 0.351 185 H C 0.743 176.115 175.328 0.073 0.000 1.090 185 H CA 0.670 56.759 56.048 0.068 0.000 1.431 185 H CB 1.900 31.681 29.762 0.031 0.000 1.447 185 H HN 0.953 nan 8.280 nan 0.000 0.582 186 A N 3.743 126.565 122.820 0.004 0.000 1.855 186 A HA -0.146 3.974 4.320 -0.334 0.000 0.215 186 A C 2.143 179.539 177.584 -0.314 0.000 1.191 186 A CA 1.344 53.266 52.037 -0.192 0.000 0.613 186 A CB -0.331 18.343 19.000 -0.544 0.000 0.829 186 A HN 0.830 nan 8.150 nan 0.000 0.442 187 E N -0.315 119.550 120.200 -0.559 0.000 2.070 187 E HA -0.191 3.959 4.350 -0.334 0.000 0.197 187 E C -0.558 176.012 176.600 -0.051 0.000 1.004 187 E CA 1.749 57.862 56.400 -0.478 0.000 0.805 187 E CB -1.082 28.330 29.700 -0.480 0.000 0.744 187 E HN 0.467 nan 8.360 nan 0.000 0.451 188 P HA -0.128 nan 4.420 nan 0.000 0.219 188 P C 1.343 178.735 177.300 0.155 0.000 1.146 188 P CA 0.894 64.060 63.100 0.110 0.000 0.808 188 P CB 0.114 31.876 31.700 0.103 0.000 0.779 189 V N 0.234 120.202 119.914 0.090 0.000 2.358 189 V HA -0.221 3.699 4.120 -0.334 0.000 0.246 189 V C 1.950 178.154 176.094 0.183 0.000 1.047 189 V CA 2.055 64.402 62.300 0.078 0.000 1.035 189 V CB -1.100 30.712 31.823 -0.017 0.000 0.658 189 V HN 0.111 nan 8.190 nan 0.000 0.452 190 D N -0.135 120.375 120.400 0.184 0.000 2.178 190 D HA -0.101 4.339 4.640 -0.334 0.000 0.202 190 D C 2.165 178.604 176.300 0.233 0.000 0.974 190 D CA 0.974 55.108 54.000 0.224 0.000 0.841 190 D CB -0.088 40.897 40.800 0.308 0.000 0.953 190 D HN 0.299 nan 8.370 nan 0.000 0.478 191 V N 0.865 120.932 119.914 0.255 0.000 2.343 191 V HA -0.194 3.726 4.120 -0.334 0.000 0.247 191 V C 2.190 178.457 176.094 0.288 0.000 1.051 191 V CA 1.258 63.705 62.300 0.245 0.000 1.036 191 V CB -0.407 31.555 31.823 0.231 0.000 0.654 191 V HN 0.400 nan 8.190 nan 0.000 0.451 192 W N 1.665 123.051 121.300 0.143 0.000 2.335 192 W HA -0.256 4.203 4.660 -0.335 0.000 0.311 192 W C 2.783 179.403 176.519 0.169 0.000 1.213 192 W CA 2.665 60.103 57.345 0.154 0.000 1.274 192 W CB -0.663 28.873 29.460 0.126 0.000 1.148 192 W HN 0.509 nan 8.180 nan 0.000 0.498 193 S N 0.082 116.062 115.700 0.466 0.000 2.399 193 S HA -0.230 4.040 4.470 -0.334 0.000 0.231 193 S C 1.989 176.731 174.600 0.236 0.000 1.022 193 S CA 1.578 60.002 58.200 0.374 0.000 0.983 193 S CB -1.320 62.064 63.200 0.305 0.000 0.803 193 S HN 0.279 nan 8.310 nan 0.000 0.480 194 C N 1.837 121.259 119.300 0.203 0.000 2.435 194 C HA 0.166 4.426 4.460 -0.334 0.000 0.279 194 C C 3.046 178.200 174.990 0.275 0.000 1.321 194 C CA 0.305 59.460 59.018 0.228 0.000 1.752 194 C CB -1.859 26.006 27.740 0.209 0.000 1.959 194 C HN 0.781 nan 8.230 nan 0.000 0.500 195 G N 0.527 109.408 108.800 0.136 0.000 2.402 195 G HA2 -0.203 3.557 3.960 -0.334 0.000 0.216 195 G HA3 -0.203 3.557 3.960 -0.334 0.000 0.216 195 G C 1.458 176.270 174.900 -0.146 0.000 1.162 195 G CA 1.035 46.111 45.100 -0.039 0.000 0.777 195 G HN 0.494 nan 8.290 nan 0.000 0.539 196 I N 0.640 121.123 120.570 -0.145 0.000 2.315 196 I HA -0.042 3.927 4.170 -0.334 0.000 0.248 196 I C 2.568 178.665 176.117 -0.034 0.000 1.117 196 I CA 0.868 62.063 61.300 -0.174 0.000 1.404 196 I CB -0.206 37.711 38.000 -0.138 0.000 1.071 196 I HN 0.022 nan 8.210 nan 0.000 0.419 197 V N 0.679 120.672 119.914 0.131 0.000 2.343 197 V HA -0.261 3.659 4.120 -0.334 0.000 0.247 197 V C 2.574 178.703 176.094 0.058 0.000 1.051 197 V CA 2.017 64.404 62.300 0.145 0.000 1.036 197 V CB -0.658 31.256 31.823 0.152 0.000 0.654 197 V HN 0.500 nan 8.190 nan 0.000 0.451 198 L N -0.336 120.912 121.223 0.043 0.000 2.046 198 L HA -0.205 3.934 4.340 -0.334 0.000 0.208 198 L C 2.586 179.349 176.870 -0.179 0.000 1.077 198 L CA 2.208 56.999 54.840 -0.081 0.000 0.747 198 L CB -0.543 41.338 42.059 -0.297 0.000 0.896 198 L HN 0.403 nan 8.230 nan 0.000 0.432 199 T N -0.121 114.300 114.554 -0.222 0.000 2.720 199 T HA -0.190 3.959 4.350 -0.334 0.000 0.268 199 T C 1.868 176.388 174.700 -0.300 0.000 1.037 199 T CA 1.346 63.261 62.100 -0.309 0.000 1.144 199 T CB -0.278 68.335 68.868 -0.425 0.000 0.864 199 T HN 0.530 nan 8.240 nan 0.000 0.444 200 A N 1.484 124.164 122.820 -0.233 0.000 1.902 200 A HA -0.051 4.068 4.320 -0.334 0.000 0.217 200 A C 2.359 179.851 177.584 -0.153 0.000 1.181 200 A CA 1.524 53.443 52.037 -0.197 0.000 0.623 200 A CB -0.677 18.260 19.000 -0.105 0.000 0.818 200 A HN 0.456 nan 8.150 nan 0.000 0.443 201 M N -0.802 118.741 119.600 -0.095 0.000 2.159 201 M HA -0.074 4.205 4.480 -0.334 0.000 0.263 201 M C 1.770 178.024 176.300 -0.076 0.000 1.063 201 M CA 1.291 56.562 55.300 -0.048 0.000 1.110 201 M CB -0.405 32.222 32.600 0.045 0.000 1.374 201 M HN 0.352 nan 8.290 nan 0.000 0.411 202 L N -1.283 119.860 121.223 -0.133 0.000 2.477 202 L HA 0.104 4.244 4.340 -0.334 0.000 0.220 202 L C 2.048 178.815 176.870 -0.172 0.000 1.106 202 L CA 0.195 54.945 54.840 -0.150 0.000 0.851 202 L CB -0.236 41.696 42.059 -0.211 0.000 0.994 202 L HN 0.212 nan 8.230 nan 0.000 0.462 203 A N -1.143 121.549 122.820 -0.214 0.000 2.427 203 A HA 0.455 4.575 4.320 -0.334 0.000 0.225 203 A C 1.552 179.003 177.584 -0.221 0.000 1.257 203 A CA 0.542 52.436 52.037 -0.239 0.000 0.985 203 A CB 0.371 19.161 19.000 -0.350 0.000 1.136 203 A HN 0.315 nan 8.150 nan 0.000 0.538 204 G N 0.556 109.231 108.800 -0.208 0.000 2.179 204 G HA2 -0.226 3.534 3.960 -0.334 0.000 0.257 204 G HA3 -0.226 3.534 3.960 -0.334 0.000 0.257 204 G C -0.164 174.604 174.900 -0.220 0.000 1.010 204 G CA 0.969 45.950 45.100 -0.199 0.000 0.736 204 G HN 1.362 nan 8.290 nan 0.000 0.513 205 E N -1.556 118.484 120.200 -0.267 0.000 2.407 205 E HA 0.671 4.821 4.350 -0.334 0.000 0.279 205 E C -1.263 175.114 176.600 -0.372 0.000 1.012 205 E CA -1.447 54.783 56.400 -0.283 0.000 0.800 205 E CB 0.895 30.428 29.700 -0.278 0.000 1.276 205 E HN 0.050 nan 8.360 nan 0.000 0.452 206 L N 2.910 123.915 121.223 -0.363 0.000 2.312 206 L HA 0.332 4.471 4.340 -0.334 0.000 0.281 206 L C -1.213 175.313 176.870 -0.574 0.000 1.070 206 L CA -2.432 52.115 54.840 -0.489 0.000 0.805 206 L CB 0.528 42.333 42.059 -0.424 0.000 1.174 206 L HN 0.649 nan 8.230 nan 0.000 0.434 207 P HA -0.099 nan 4.420 nan 0.000 0.218 207 P C -0.787 176.256 177.300 -0.428 0.000 1.149 207 P CA 1.099 63.654 63.100 -0.907 0.000 0.817 207 P CB 0.201 31.004 31.700 -1.494 0.000 0.785 208 W N -2.620 118.634 121.300 -0.076 0.000 3.066 208 W HA 0.402 4.861 4.660 -0.334 0.000 0.330 208 W C 0.075 176.562 176.519 -0.052 0.000 1.253 208 W CA -0.871 56.466 57.345 -0.013 0.000 1.187 208 W CB -0.476 29.039 29.460 0.091 0.000 1.434 208 W HN -0.442 nan 8.180 nan 0.000 0.572 209 D N 0.551 121.100 120.400 0.249 0.000 2.178 209 D HA -0.092 4.347 4.640 -0.334 0.000 0.202 209 D C 0.365 176.763 176.300 0.163 0.000 0.974 209 D CA 1.654 55.734 54.000 0.134 0.000 0.841 209 D CB 0.363 41.215 40.800 0.086 0.000 0.953 209 D HN 0.538 nan 8.370 nan 0.000 0.478 210 Q N -1.303 118.624 119.800 0.213 0.000 2.594 210 Q HA 0.289 4.428 4.340 -0.334 0.000 0.278 210 Q C -3.097 172.750 176.000 -0.256 0.000 0.961 210 Q CA -1.527 54.316 55.803 0.066 0.000 0.844 210 Q CB 2.038 30.759 28.738 -0.029 0.000 1.475 210 Q HN -0.220 nan 8.270 nan 0.000 0.389 211 P HA 0.031 nan 4.420 nan 0.000 0.225 211 P C -0.819 175.754 177.300 -1.212 0.000 1.813 211 P CA 0.302 62.553 63.100 -1.414 0.000 1.013 211 P CB -0.070 30.999 31.700 -1.052 0.000 1.961 212 S N 0.002 115.259 115.700 -0.738 0.000 2.570 212 S HA 0.365 4.634 4.470 -0.334 0.000 0.286 212 S C 0.635 175.242 174.600 0.011 0.000 1.099 212 S CA -0.653 57.370 58.200 -0.295 0.000 0.913 212 S CB 1.466 64.562 63.200 -0.173 0.000 1.085 212 S HN -0.125 nan 8.310 nan 0.000 0.480 213 D N 1.878 122.333 120.400 0.090 0.000 2.221 213 D HA -0.107 4.332 4.640 -0.334 0.000 0.204 213 D C 2.146 178.492 176.300 0.076 0.000 0.982 213 D CA 1.911 55.984 54.000 0.121 0.000 0.857 213 D CB -0.437 40.401 40.800 0.063 0.000 0.934 213 D HN 0.694 nan 8.370 nan 0.000 0.475 214 S N -0.792 114.931 115.700 0.039 0.000 2.419 214 S HA -0.128 4.141 4.470 -0.334 0.000 0.233 214 S C 1.264 175.897 174.600 0.054 0.000 1.016 214 S CA 0.188 58.408 58.200 0.034 0.000 0.974 214 S CB -0.530 62.678 63.200 0.013 0.000 0.786 214 S HN 0.166 nan 8.310 nan 0.000 0.492 215 C N 2.953 122.294 119.300 0.069 0.000 2.555 215 C HA 0.368 4.628 4.460 -0.334 0.000 0.385 215 C C 1.879 176.958 174.990 0.149 0.000 1.296 215 C CA -0.413 58.670 59.018 0.109 0.000 1.757 215 C CB 0.169 27.983 27.740 0.124 0.000 2.445 215 C HN 0.668 nan 8.230 nan 0.000 0.571 216 Q N 2.691 122.568 119.800 0.129 0.000 2.112 216 Q HA -0.193 3.946 4.340 -0.334 0.000 0.206 216 Q C 1.722 177.832 176.000 0.183 0.000 0.987 216 Q CA 2.135 58.014 55.803 0.127 0.000 0.858 216 Q CB -0.003 28.796 28.738 0.102 0.000 0.905 216 Q HN 0.796 nan 8.270 nan 0.000 0.420 217 E N -0.975 119.373 120.200 0.246 0.000 2.085 217 E HA -0.197 3.953 4.350 -0.334 0.000 0.194 217 E C 1.605 178.519 176.600 0.523 0.000 0.994 217 E CA 1.439 58.062 56.400 0.372 0.000 0.801 217 E CB -0.518 29.429 29.700 0.413 0.000 0.743 217 E HN 0.507 nan 8.360 nan 0.000 0.453 218 Y N 1.202 121.647 120.300 0.242 0.000 2.200 218 Y HA -0.207 4.143 4.550 -0.334 0.000 0.290 218 Y C 2.390 178.320 175.900 0.050 0.000 1.137 218 Y CA 1.588 59.648 58.100 -0.065 0.000 1.163 218 Y CB -0.513 37.682 38.460 -0.443 0.000 0.988 218 Y HN 0.116 nan 8.280 nan 0.000 0.518 219 S N -0.602 115.101 115.700 0.005 0.000 2.382 219 S HA -0.187 4.083 4.470 -0.334 0.000 0.228 219 S C 1.675 176.246 174.600 -0.049 0.000 1.027 219 S CA 1.434 59.586 58.200 -0.080 0.000 0.991 219 S CB -0.567 62.636 63.200 0.006 0.000 0.823 219 S HN 0.438 nan 8.310 nan 0.000 0.469 220 D N 0.774 121.214 120.400 0.067 0.000 2.117 220 D HA -0.095 4.345 4.640 -0.334 0.000 0.197 220 D C 1.476 177.816 176.300 0.067 0.000 0.987 220 D CA 1.066 55.111 54.000 0.076 0.000 0.829 220 D CB -0.501 40.386 40.800 0.145 0.000 0.961 220 D HN 0.648 nan 8.370 nan 0.000 0.460 221 W N 1.970 123.241 121.300 -0.049 0.000 2.358 221 W HA -0.173 4.287 4.660 -0.333 0.000 0.303 221 W C 1.429 177.789 176.519 -0.264 0.000 1.208 221 W CA 0.841 58.084 57.345 -0.171 0.000 1.274 221 W CB 0.079 29.560 29.460 0.035 0.000 1.138 221 W HN -0.091 nan 8.180 nan 0.000 0.515 222 K N 0.700 120.878 120.400 -0.371 0.000 2.147 222 K HA -0.171 3.948 4.320 -0.334 0.000 0.205 222 K C 1.363 177.755 176.600 -0.347 0.000 1.049 222 K CA 1.491 57.507 56.287 -0.452 0.000 0.936 222 K CB -0.537 31.733 32.500 -0.383 0.000 0.722 222 K HN 0.389 nan 8.250 nan 0.000 0.446 223 E N 0.899 120.954 120.200 -0.242 0.000 2.445 223 E HA 0.013 4.163 4.350 -0.334 0.000 0.189 223 E C -0.526 175.963 176.600 -0.185 0.000 1.069 223 E CA -0.112 56.186 56.400 -0.171 0.000 0.871 223 E CB 0.035 29.681 29.700 -0.090 0.000 0.991 223 E HN 0.142 nan 8.360 nan 0.000 0.481 224 K N 0.720 120.938 120.400 -0.303 0.000 3.071 224 K HA -0.211 3.909 4.320 -0.334 0.000 0.265 224 K C -0.606 175.886 176.600 -0.180 0.000 1.060 224 K CA 0.581 56.693 56.287 -0.292 0.000 0.767 224 K CB -1.293 31.064 32.500 -0.237 0.000 1.241 224 K HN 0.117 nan 8.250 nan 0.000 0.486 225 K N 1.229 121.505 120.400 -0.206 0.000 2.502 225 K HA 0.024 4.144 4.320 -0.334 0.000 0.244 225 K C 1.166 177.519 176.600 -0.411 0.000 1.249 225 K CA 0.375 56.408 56.287 -0.422 0.000 1.193 225 K CB 0.022 32.248 32.500 -0.456 0.000 1.674 225 K HN 0.273 nan 8.250 nan 0.000 0.302 226 T N -2.269 112.193 114.554 -0.154 0.000 3.227 226 T HA -0.114 4.036 4.350 -0.334 0.000 0.257 226 T C 1.268 176.059 174.700 0.152 0.000 1.162 226 T CA 0.295 62.452 62.100 0.095 0.000 1.051 226 T CB -0.512 68.448 68.868 0.153 0.000 0.953 226 T HN 0.521 nan 8.240 nan 0.000 0.535 227 Y N 0.112 120.523 120.300 0.185 0.000 2.490 227 Y HA 0.581 4.931 4.550 -0.334 0.000 0.281 227 Y C 0.425 176.402 175.900 0.128 0.000 1.174 227 Y CA -1.647 56.531 58.100 0.130 0.000 1.295 227 Y CB -0.595 37.914 38.460 0.082 0.000 1.062 227 Y HN 0.142 nan 8.280 nan 0.000 0.522 228 L N 0.926 122.151 121.223 0.003 0.000 2.379 228 L HA 0.212 4.351 4.340 -0.334 0.000 0.269 228 L C 1.309 178.191 176.870 0.020 0.000 1.084 228 L CA -0.474 54.402 54.840 0.060 0.000 0.802 228 L CB 0.682 42.750 42.059 0.015 0.000 1.175 228 L HN 0.104 nan 8.230 nan 0.000 0.448 229 N N 2.146 120.830 118.700 -0.027 0.000 2.063 229 N HA -0.257 4.283 4.740 -0.334 0.000 0.158 229 N C -1.164 174.191 175.510 -0.258 0.000 0.717 229 N CA 2.851 55.831 53.050 -0.117 0.000 0.861 229 N CB -0.867 37.547 38.487 -0.120 0.000 0.936 229 N HN 0.562 nan 8.380 nan 0.000 1.115 230 P HA -0.088 nan 4.420 nan 0.000 0.214 230 P C 1.071 177.969 177.300 -0.669 0.000 1.162 230 P CA 1.844 64.487 63.100 -0.761 0.000 0.874 230 P CB -0.503 30.440 31.700 -1.262 0.000 0.784 231 W N 2.452 123.676 121.300 -0.126 0.000 2.374 231 W HA -0.079 4.380 4.660 -0.334 0.000 0.288 231 W C 2.432 178.921 176.519 -0.050 0.000 1.218 231 W CA 0.901 58.193 57.345 -0.089 0.000 1.245 231 W CB -1.095 28.368 29.460 0.004 0.000 1.126 231 W HN 0.055 nan 8.180 nan 0.000 0.545 232 K N 1.239 121.707 120.400 0.113 0.000 2.360 232 K HA -0.077 4.042 4.320 -0.334 0.000 0.201 232 K C 1.241 177.856 176.600 0.026 0.000 1.046 232 K CA 1.320 57.662 56.287 0.091 0.000 0.945 232 K CB -0.425 32.131 32.500 0.093 0.000 0.750 232 K HN 0.157 nan 8.250 nan 0.000 0.464 233 K N 0.506 120.884 120.400 -0.037 0.000 2.404 233 K HA 0.213 4.333 4.320 -0.334 0.000 0.194 233 K C 1.458 178.016 176.600 -0.070 0.000 1.023 233 K CA 0.019 56.270 56.287 -0.061 0.000 1.094 233 K CB 0.250 32.687 32.500 -0.105 0.000 0.841 233 K HN 0.185 nan 8.250 nan 0.000 0.523 234 I N 0.430 120.967 120.570 -0.054 0.000 2.628 234 I HA -0.035 3.934 4.170 -0.334 0.000 0.255 234 I C -0.218 175.845 176.117 -0.090 0.000 1.119 234 I CA 0.337 61.584 61.300 -0.089 0.000 1.448 234 I CB 0.111 38.057 38.000 -0.091 0.000 1.133 234 I HN 0.209 nan 8.210 nan 0.000 0.438 235 D N -0.839 119.537 120.400 -0.040 0.000 10.625 235 D HA -0.167 4.273 4.640 -0.334 0.000 0.295 235 D C 1.044 177.325 176.300 -0.032 0.000 3.067 235 D CA 0.595 54.578 54.000 -0.028 0.000 2.855 235 D CB 0.162 40.941 40.800 -0.034 0.000 1.161 235 D HN 0.222 nan 8.370 nan 0.000 0.906 236 S N 2.438 118.146 115.700 0.014 0.000 2.380 236 S HA -0.248 4.021 4.470 -0.334 0.000 0.229 236 S C 2.182 176.795 174.600 0.022 0.000 1.043 236 S CA 2.018 60.238 58.200 0.033 0.000 1.038 236 S CB -0.549 62.678 63.200 0.045 0.000 0.872 236 S HN 0.884 nan 8.310 nan 0.000 0.456 237 A N 3.598 126.431 122.820 0.023 0.000 1.835 237 A HA 0.041 4.161 4.320 -0.334 0.000 0.215 237 A C 0.602 178.133 177.584 -0.089 0.000 1.199 237 A CA 1.551 53.633 52.037 0.075 0.000 0.615 237 A CB -1.764 17.382 19.000 0.243 0.000 0.838 237 A HN 0.625 nan 8.150 nan 0.000 0.444 238 P HA -0.113 nan 4.420 nan 0.000 0.220 238 P C 1.732 178.783 177.300 -0.414 0.000 1.148 238 P CA 0.775 63.304 63.100 -0.950 0.000 0.803 238 P CB -0.132 30.597 31.700 -1.618 0.000 0.782 239 L N -0.467 120.633 121.223 -0.205 0.000 2.083 239 L HA -0.130 4.009 4.340 -0.334 0.000 0.209 239 L C 2.499 179.429 176.870 0.100 0.000 1.083 239 L CA 1.599 56.418 54.840 -0.035 0.000 0.752 239 L CB -0.746 41.353 42.059 0.066 0.000 0.899 239 L HN -0.039 nan 8.230 nan 0.000 0.433 240 A N -0.382 122.506 122.820 0.114 0.000 1.972 240 A HA -0.234 3.885 4.320 -0.334 0.000 0.219 240 A C 2.082 179.753 177.584 0.144 0.000 1.169 240 A CA 1.521 53.660 52.037 0.170 0.000 0.635 240 A CB -0.563 18.500 19.000 0.103 0.000 0.810 240 A HN 0.415 nan 8.150 nan 0.000 0.446 241 L N -0.895 120.376 121.223 0.080 0.000 2.027 241 L HA -0.057 4.083 4.340 -0.334 0.000 0.206 241 L C 2.061 178.964 176.870 0.055 0.000 1.074 241 L CA 1.566 56.462 54.840 0.093 0.000 0.745 241 L CB -0.651 41.468 42.059 0.099 0.000 0.898 241 L HN 0.232 nan 8.230 nan 0.000 0.433 242 L N -0.466 120.739 121.223 -0.029 0.000 2.079 242 L HA -0.227 3.913 4.340 -0.334 0.000 0.210 242 L C 2.505 179.431 176.870 0.094 0.000 1.081 242 L CA 1.792 56.596 54.840 -0.060 0.000 0.752 242 L CB -1.308 40.657 42.059 -0.157 0.000 0.896 242 L HN 0.444 nan 8.230 nan 0.000 0.433 243 H N -1.054 118.113 119.070 0.161 0.000 2.456 243 H HA -0.105 4.251 4.556 -0.334 0.000 0.296 243 H C 1.978 177.354 175.328 0.080 0.000 1.079 243 H CA 1.322 57.436 56.048 0.109 0.000 1.322 243 H CB 0.259 29.982 29.762 -0.065 0.000 1.388 243 H HN 0.297 nan 8.280 nan 0.000 0.538 244 K N -0.359 120.157 120.400 0.193 0.000 2.211 244 K HA 0.061 4.180 4.320 -0.334 0.000 0.201 244 K C 1.691 178.382 176.600 0.152 0.000 1.052 244 K CA 0.599 56.974 56.287 0.147 0.000 0.973 244 K CB 0.505 33.080 32.500 0.126 0.000 0.766 244 K HN 0.260 nan 8.250 nan 0.000 0.466 245 I N 1.108 121.757 120.570 0.132 0.000 2.339 245 I HA -0.135 3.835 4.170 -0.334 0.000 0.245 245 I C 1.036 177.203 176.117 0.083 0.000 1.096 245 I CA 0.792 62.160 61.300 0.113 0.000 1.408 245 I CB 0.081 38.115 38.000 0.057 0.000 1.092 245 I HN 0.003 nan 8.210 nan 0.000 0.423 246 L N 2.523 123.738 121.223 -0.013 0.000 2.672 246 L HA 0.172 4.312 4.340 -0.334 0.000 0.238 246 L C -0.562 176.573 176.870 0.441 0.000 1.392 246 L CA -0.273 54.473 54.840 -0.157 0.000 1.238 246 L CB -0.461 41.390 42.059 -0.346 0.000 1.548 246 L HN -0.031 nan 8.230 nan 0.000 0.423 247 V N 0.977 121.184 119.914 0.488 0.000 2.394 247 V HA 0.050 3.970 4.120 -0.334 0.000 0.282 247 V C 1.269 177.674 176.094 0.519 0.000 1.031 247 V CA -0.507 62.038 62.300 0.408 0.000 0.881 247 V CB 1.749 33.720 31.823 0.246 0.000 0.982 247 V HN 0.643 nan 8.190 nan 0.000 0.451 248 E N 3.949 124.385 120.200 0.394 0.000 2.110 248 E HA -0.205 3.945 4.350 -0.334 0.000 0.193 248 E C 0.976 177.654 176.600 0.130 0.000 0.988 248 E CA 0.954 57.514 56.400 0.266 0.000 0.804 248 E CB -0.040 29.787 29.700 0.211 0.000 0.745 248 E HN 0.588 nan 8.360 nan 0.000 0.458 249 N N 2.301 121.075 118.700 0.123 0.000 2.399 249 N HA 0.032 4.572 4.740 -0.334 0.000 0.259 249 N C -1.608 173.966 175.510 0.107 0.000 1.160 249 N CA -2.249 50.852 53.050 0.085 0.000 0.946 249 N CB 1.220 39.748 38.487 0.068 0.000 1.156 249 N HN -0.036 nan 8.380 nan 0.000 0.489 250 P HA -0.094 nan 4.420 nan 0.000 0.221 250 P C 0.679 178.033 177.300 0.091 0.000 1.145 250 P CA 0.956 64.121 63.100 0.108 0.000 0.795 250 P CB 0.384 32.142 31.700 0.096 0.000 0.775 251 S N -0.183 115.563 115.700 0.078 0.000 2.461 251 S HA 0.082 4.352 4.470 -0.334 0.000 0.228 251 S C 2.050 176.678 174.600 0.047 0.000 1.005 251 S CA 0.990 59.219 58.200 0.047 0.000 0.942 251 S CB -0.425 62.806 63.200 0.051 0.000 0.776 251 S HN 0.230 nan 8.310 nan 0.000 0.514 252 A N 0.968 123.827 122.820 0.066 0.000 2.220 252 A HA 0.251 4.370 4.320 -0.334 0.000 0.211 252 A C 1.067 178.703 177.584 0.087 0.000 1.176 252 A CA -0.214 51.862 52.037 0.065 0.000 0.834 252 A CB -0.073 18.963 19.000 0.060 0.000 0.868 252 A HN 0.335 nan 8.150 nan 0.000 0.488 253 R N 0.462 121.032 120.500 0.117 0.000 2.623 253 R HA 0.250 4.390 4.340 -0.334 0.000 0.271 253 R C -0.024 176.348 176.300 0.121 0.000 1.043 253 R CA -0.218 55.974 56.100 0.153 0.000 1.083 253 R CB 0.181 30.607 30.300 0.210 0.000 0.974 253 R HN 0.438 nan 8.270 nan 0.000 0.436 254 I N 3.333 123.979 120.570 0.126 0.000 2.752 254 I HA -0.052 3.918 4.170 -0.334 0.000 0.287 254 I C 0.389 176.569 176.117 0.105 0.000 1.188 254 I CA 0.468 61.831 61.300 0.105 0.000 1.427 254 I CB 0.808 38.876 38.000 0.114 0.000 1.365 254 I HN 0.824 nan 8.210 nan 0.000 0.585 255 T N 4.293 118.894 114.554 0.079 0.000 2.912 255 T HA 0.375 4.524 4.350 -0.334 0.000 0.280 255 T C 1.361 176.103 174.700 0.069 0.000 0.989 255 T CA -0.716 61.429 62.100 0.075 0.000 0.995 255 T CB 1.423 70.322 68.868 0.052 0.000 1.077 255 T HN 0.534 nan 8.240 nan 0.000 0.531 256 I N 0.802 121.414 120.570 0.071 0.000 2.179 256 I HA -0.042 3.928 4.170 -0.334 0.000 0.242 256 I C -0.701 175.407 176.117 -0.014 0.000 1.088 256 I CA 0.887 62.206 61.300 0.032 0.000 1.357 256 I CB -1.415 36.608 38.000 0.039 0.000 1.051 256 I HN 0.496 nan 8.210 nan 0.000 0.409 257 P HA -0.169 nan 4.420 nan 0.000 0.217 257 P C 0.943 178.227 177.300 -0.025 0.000 1.148 257 P CA 1.515 64.609 63.100 -0.011 0.000 0.828 257 P CB -0.020 31.688 31.700 0.013 0.000 0.783 258 D N -1.492 118.906 120.400 -0.003 0.000 2.249 258 D HA 0.007 4.447 4.640 -0.334 0.000 0.205 258 D C 1.943 178.239 176.300 -0.007 0.000 0.962 258 D CA 0.600 54.603 54.000 0.006 0.000 0.860 258 D CB -0.413 40.406 40.800 0.032 0.000 0.955 258 D HN 0.192 nan 8.370 nan 0.000 0.505 259 I N 1.042 121.597 120.570 -0.024 0.000 2.286 259 I HA -0.217 3.753 4.170 -0.334 0.000 0.248 259 I C 2.380 178.308 176.117 -0.315 0.000 1.115 259 I CA 0.901 62.177 61.300 -0.039 0.000 1.392 259 I CB -0.122 37.894 38.000 0.027 0.000 1.065 259 I HN -0.067 nan 8.210 nan 0.000 0.418 260 K N 1.810 121.954 120.400 -0.426 0.000 2.360 260 K HA -0.170 3.949 4.320 -0.334 0.000 0.201 260 K C 1.498 177.982 176.600 -0.193 0.000 1.046 260 K CA 1.320 57.259 56.287 -0.580 0.000 0.945 260 K CB 0.111 32.442 32.500 -0.281 0.000 0.750 260 K HN 0.341 nan 8.250 nan 0.000 0.464 261 K N 0.649 121.004 120.400 -0.075 0.000 2.353 261 K HA 0.008 4.128 4.320 -0.334 0.000 0.195 261 K C -0.050 176.599 176.600 0.082 0.000 1.031 261 K CA -0.063 56.238 56.287 0.023 0.000 1.079 261 K CB 0.226 32.739 32.500 0.021 0.000 0.857 261 K HN 0.186 nan 8.250 nan 0.000 0.535 262 D N 1.258 121.724 120.400 0.110 0.000 2.443 262 D HA -0.062 4.378 4.640 -0.334 0.000 0.239 262 D C 1.243 177.682 176.300 0.233 0.000 1.136 262 D CA 0.039 54.151 54.000 0.187 0.000 0.879 262 D CB 0.958 41.910 40.800 0.253 0.000 1.195 262 D HN -0.025 nan 8.370 nan 0.000 0.443 263 R N 2.862 123.484 120.500 0.203 0.000 2.094 263 R HA -0.197 3.943 4.340 -0.334 0.000 0.239 263 R C 1.760 178.200 176.300 0.233 0.000 1.137 263 R CA 1.779 57.991 56.100 0.187 0.000 0.943 263 R CB -0.452 29.944 30.300 0.159 0.000 0.850 263 R HN 0.806 nan 8.270 nan 0.000 0.433 264 W N 0.293 121.668 121.300 0.124 0.000 2.363 264 W HA -0.232 4.228 4.660 -0.335 0.000 0.296 264 W C 1.857 178.473 176.519 0.161 0.000 1.212 264 W CA 1.545 58.953 57.345 0.106 0.000 1.260 264 W CB -0.632 28.868 29.460 0.066 0.000 1.131 264 W HN 0.211 nan 8.180 nan 0.000 0.530 265 Y N 1.457 121.814 120.300 0.096 0.000 2.256 265 Y HA -0.249 4.101 4.550 -0.335 0.000 0.288 265 Y C 1.741 177.630 175.900 -0.020 0.000 1.155 265 Y CA 2.324 60.435 58.100 0.019 0.000 1.203 265 Y CB -0.498 38.106 38.460 0.240 0.000 0.980 265 Y HN -0.068 nan 8.280 nan 0.000 0.530 266 N N 0.438 119.209 118.700 0.118 0.000 2.235 266 N HA 0.014 4.554 4.740 -0.334 0.000 0.209 266 N C -0.343 175.140 175.510 -0.045 0.000 1.122 266 N CA 0.072 53.144 53.050 0.036 0.000 0.845 266 N CB 0.194 38.743 38.487 0.103 0.000 1.004 266 N HN 0.258 nan 8.380 nan 0.000 0.499 267 K N 2.395 122.719 120.400 -0.127 0.000 2.297 267 K HA 0.236 4.355 4.320 -0.334 0.000 0.286 267 K C -2.624 173.896 176.600 -0.135 0.000 1.053 267 K CA -1.471 54.753 56.287 -0.105 0.000 0.940 267 K CB 0.818 33.266 32.500 -0.087 0.000 1.019 267 K HN -0.197 nan 8.250 nan 0.000 0.475 268 P HA 0.019 nan 4.420 nan 0.000 0.271 268 P C -0.454 176.804 177.300 -0.069 0.000 1.226 268 P CA 0.149 63.209 63.100 -0.068 0.000 0.765 268 P CB 0.648 32.325 31.700 -0.038 0.000 0.835 269 L N 0.819 121.989 121.223 -0.088 0.000 2.463 269 L HA 0.214 4.354 4.340 -0.334 0.000 0.208 269 L C 0.903 177.733 176.870 -0.067 0.000 1.082 269 L CA -0.134 54.663 54.840 -0.071 0.000 0.997 269 L CB -0.335 41.667 42.059 -0.095 0.000 1.953 269 L HN 0.147 nan 8.230 nan 0.000 0.499 270 K N 2.108 122.454 120.400 -0.090 0.000 2.149 270 K HA 0.306 4.426 4.320 -0.334 0.000 0.245 270 K C -0.519 176.045 176.600 -0.061 0.000 1.024 270 K CA 0.030 56.267 56.287 -0.085 0.000 0.899 270 K CB 0.704 33.138 32.500 -0.110 0.000 1.038 270 K HN -0.108 nan 8.250 nan 0.000 0.496 271 K N 0.214 120.580 120.400 -0.058 0.000 2.422 271 K HA 0.354 4.474 4.320 -0.334 0.000 0.251 271 K C 0.223 176.797 176.600 -0.044 0.000 0.933 271 K CA -0.746 55.515 56.287 -0.043 0.000 0.798 271 K CB 1.830 34.310 32.500 -0.035 0.000 1.238 271 K HN 0.777 nan 8.250 nan 0.000 0.428 272 G N 0.682 109.461 108.800 -0.035 0.000 2.744 272 G HA2 0.309 4.068 3.960 -0.334 0.000 0.257 272 G HA3 0.309 4.068 3.960 -0.334 0.000 0.257 272 G C -0.371 174.511 174.900 -0.029 0.000 1.244 272 G CA -0.325 44.756 45.100 -0.032 0.000 0.916 272 G HN 0.619 nan 8.290 nan 0.000 0.564 273 A N -0.104 122.702 122.820 -0.024 0.000 2.450 273 A HA 0.390 4.510 4.320 -0.334 0.000 0.255 273 A C 0.653 178.229 177.584 -0.013 0.000 1.096 273 A CA -0.294 51.732 52.037 -0.019 0.000 0.778 273 A CB 0.099 19.091 19.000 -0.014 0.000 1.031 273 A HN 0.585 nan 8.150 nan 0.000 0.494 274 K N 2.838 123.231 120.400 -0.012 0.000 2.466 274 K HA 0.052 4.172 4.320 -0.334 0.000 0.278 274 K C -0.137 176.460 176.600 -0.005 0.000 1.048 274 K CA 0.108 56.390 56.287 -0.009 0.000 1.088 274 K CB 0.113 32.608 32.500 -0.007 0.000 0.884 274 K HN 0.637 nan 8.250 nan 0.000 0.478 275 R N 1.218 121.715 120.500 -0.005 0.000 2.877 275 R HA -0.114 4.026 4.340 -0.334 0.000 0.275 275 R C -1.865 174.434 176.300 -0.002 0.000 0.924 275 R CA -0.024 56.075 56.100 -0.003 0.000 0.715 275 R CB -1.778 28.521 30.300 -0.002 0.000 1.761 275 R HN 0.775 nan 8.270 nan 0.000 0.498 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 276 P CB 0.000 31.698 31.700 -0.004 0.000 0.726