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 3a1t_1_A DATA FIRST_RESID 15 DATA SEQUENCE HMVKVALAGC PNVGKTSLFN ALTGTKQYVA NWPGVTVEKK EGVFTYKGYT DATA SEQUENCE INLIDLPGTY SLGYSSIDEK IARDYLLKGD ADLVILVADS VNPEQSLYLL DATA SEQUENCE LEILEMEKKV ILAMTAIDEA KKTGMKIDRY ELQKHLGIPV VFTSSVTGEG DATA SEQUENCE LEELKEKIVE YAQKNTILHR MILDYGEKVE SEIKKVENFL RDKKLRINPR DATA SEQUENCE YFALKYLSGD PEFYSEGVKL GLPELSEEER IGYRLLIAKR KREYVENVVK DATA SEQUENCE EAFA 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.330 175.328 0.004 0.000 0.993 15 H CA 0.000 55.967 56.048 -0.134 0.000 1.023 15 H CB 0.000 29.488 29.762 -0.457 0.000 1.292 16 M N 1.618 121.243 119.600 0.041 0.000 2.363 16 M HA 0.874 5.340 4.480 -0.023 0.000 0.343 16 M C -0.458 175.890 176.300 0.080 0.000 1.165 16 M CA -0.970 54.361 55.300 0.052 0.000 1.046 16 M CB 0.602 33.212 32.600 0.016 0.000 1.648 16 M HN 1.079 nan 8.290 nan 0.000 0.452 17 V N 2.579 122.528 119.914 0.058 0.000 2.588 17 V HA 0.551 4.657 4.120 -0.023 0.000 0.304 17 V C -0.229 175.874 176.094 0.015 0.000 1.042 17 V CA -1.178 61.145 62.300 0.039 0.000 0.877 17 V CB 1.713 33.550 31.823 0.023 0.000 0.996 17 V HN 1.027 nan 8.190 nan 0.000 0.425 18 K N 3.325 123.750 120.400 0.042 0.000 2.213 18 K HA 0.773 5.079 4.320 -0.023 0.000 0.270 18 K C -1.376 175.287 176.600 0.105 0.000 1.002 18 K CA -0.360 55.972 56.287 0.075 0.000 0.868 18 K CB 1.608 34.171 32.500 0.105 0.000 1.093 18 K HN 0.533 nan 8.250 nan 0.000 0.454 19 V N 2.585 122.574 119.914 0.125 0.000 2.735 19 V HA 0.669 4.775 4.120 -0.023 0.000 0.310 19 V C -0.683 175.532 176.094 0.202 0.000 1.061 19 V CA -1.054 61.338 62.300 0.154 0.000 0.913 19 V CB 1.664 33.567 31.823 0.134 0.000 1.005 19 V HN 0.924 nan 8.190 nan 0.000 0.428 20 A N 3.861 126.819 122.820 0.230 0.000 2.337 20 A HA 0.885 5.192 4.320 -0.023 0.000 0.329 20 A C -1.238 176.454 177.584 0.180 0.000 1.146 20 A CA -0.577 51.595 52.037 0.225 0.000 0.800 20 A CB 1.229 20.445 19.000 0.361 0.000 1.220 20 A HN 0.674 nan 8.150 nan 0.000 0.472 21 L N 2.071 123.387 121.223 0.155 0.000 2.265 21 L HA 0.652 4.978 4.340 -0.023 0.000 0.289 21 L C 0.461 177.390 176.870 0.098 0.000 1.033 21 L CA 0.259 55.180 54.840 0.135 0.000 0.814 21 L CB 0.816 42.969 42.059 0.156 0.000 1.203 21 L HN 0.843 nan 8.230 nan 0.000 0.423 22 A N 2.756 125.632 122.820 0.093 0.000 2.337 22 A HA 1.006 5.312 4.320 -0.023 0.000 0.331 22 A C -0.080 177.536 177.584 0.053 0.000 1.137 22 A CA 0.118 52.198 52.037 0.071 0.000 0.807 22 A CB 1.525 20.576 19.000 0.086 0.000 1.250 22 A HN 0.870 nan 8.150 nan 0.000 0.468 23 G N -1.007 107.811 108.800 0.030 0.000 2.340 23 G HA2 0.441 4.388 3.960 -0.023 0.000 0.298 23 G HA3 0.441 4.388 3.960 -0.023 0.000 0.298 23 G C -0.670 174.216 174.900 -0.023 0.000 1.498 23 G CA -0.309 44.803 45.100 0.021 0.000 0.847 23 G HN 1.085 nan 8.290 nan 0.000 0.594 24 C N 1.065 120.353 119.300 -0.020 0.000 2.727 24 C HA 0.428 4.875 4.460 -0.023 0.000 0.401 24 C C -1.517 173.389 174.990 -0.140 0.000 1.294 24 C CA -0.344 58.620 59.018 -0.091 0.000 2.134 24 C CB 0.238 27.973 27.740 -0.008 0.000 2.724 24 C HN 0.569 nan 8.230 nan 0.000 0.677 25 P HA 0.036 nan 4.420 nan 0.000 0.267 25 P C 0.199 177.450 177.300 -0.081 0.000 1.200 25 P CA 0.663 63.638 63.100 -0.208 0.000 0.772 25 P CB 0.204 31.706 31.700 -0.330 0.000 0.855 26 N N 0.484 119.157 118.700 -0.046 0.000 2.740 26 N HA -0.133 4.593 4.740 -0.023 0.000 0.248 26 N C 0.480 175.990 175.510 -0.000 0.000 1.062 26 N CA 0.954 53.997 53.050 -0.012 0.000 0.704 26 N CB -0.810 37.681 38.487 0.006 0.000 0.968 26 N HN 0.317 nan 8.380 nan 0.000 0.547 27 V N -4.555 115.357 119.914 -0.003 0.000 3.661 27 V HA 0.513 4.620 4.120 -0.023 0.000 0.271 27 V C 1.462 177.564 176.094 0.013 0.000 1.315 27 V CA 1.345 63.651 62.300 0.009 0.000 1.072 27 V CB 0.870 32.702 31.823 0.015 0.000 0.830 27 V HN 0.462 nan 8.190 nan 0.000 0.443 28 G N 0.520 109.327 108.800 0.012 0.000 2.145 28 G HA2 -0.174 3.772 3.960 -0.023 0.000 0.145 28 G HA3 -0.174 3.772 3.960 -0.023 0.000 0.145 28 G C 0.615 175.535 174.900 0.034 0.000 1.017 28 G CA 0.277 45.389 45.100 0.020 0.000 0.682 28 G HN 0.348 nan 8.290 nan 0.000 0.504 29 K N -0.252 120.167 120.400 0.030 0.000 2.026 29 K HA -0.067 4.239 4.320 -0.023 0.000 0.208 29 K C 2.574 179.224 176.600 0.083 0.000 1.048 29 K CA 1.859 58.176 56.287 0.050 0.000 0.929 29 K CB -0.275 32.238 32.500 0.022 0.000 0.713 29 K HN 0.336 nan 8.250 nan 0.000 0.439 30 T N 0.998 115.582 114.554 0.049 0.000 2.720 30 T HA -0.115 4.221 4.350 -0.023 0.000 0.268 30 T C 2.089 176.872 174.700 0.137 0.000 1.037 30 T CA 1.626 63.771 62.100 0.075 0.000 1.144 30 T CB -0.173 68.710 68.868 0.025 0.000 0.864 30 T HN 0.167 nan 8.240 nan 0.000 0.444 31 S N 1.221 116.969 115.700 0.081 0.000 2.368 31 S HA -0.044 4.412 4.470 -0.023 0.000 0.225 31 S C 1.924 176.563 174.600 0.064 0.000 1.030 31 S CA 0.763 59.000 58.200 0.062 0.000 0.999 31 S CB -0.463 62.757 63.200 0.034 0.000 0.844 31 S HN 0.264 nan 8.310 nan 0.000 0.459 32 L N 0.938 122.206 121.223 0.075 0.000 2.056 32 L HA 0.085 4.411 4.340 -0.023 0.000 0.207 32 L C 1.887 178.800 176.870 0.072 0.000 1.078 32 L CA 1.493 56.365 54.840 0.053 0.000 0.749 32 L CB -0.819 41.274 42.059 0.056 0.000 0.901 32 L HN 0.303 nan 8.230 nan 0.000 0.433 33 F N 0.620 120.567 119.950 -0.004 0.000 2.043 33 F HA -0.323 4.190 4.527 -0.024 0.000 0.297 33 F C 2.287 178.082 175.800 -0.008 0.000 1.121 33 F CA 2.162 60.166 58.000 0.007 0.000 1.199 33 F CB -0.418 38.591 39.000 0.015 0.000 0.968 33 F HN 0.236 nan 8.300 nan 0.000 0.478 34 N N 0.837 119.599 118.700 0.102 0.000 2.094 34 N HA -0.206 4.520 4.740 -0.023 0.000 0.191 34 N C 1.920 177.363 175.510 -0.112 0.000 1.023 34 N CA 1.634 54.669 53.050 -0.025 0.000 0.857 34 N CB -0.964 37.560 38.487 0.062 0.000 1.013 34 N HN 0.474 nan 8.380 nan 0.000 0.426 35 A N 0.682 123.452 122.820 -0.083 0.000 1.930 35 A HA -0.008 4.299 4.320 -0.023 0.000 0.217 35 A C 2.363 179.839 177.584 -0.180 0.000 1.175 35 A CA 0.851 52.827 52.037 -0.103 0.000 0.627 35 A CB -0.565 18.391 19.000 -0.073 0.000 0.815 35 A HN 0.217 nan 8.150 nan 0.000 0.443 36 L N -0.527 120.550 121.223 -0.244 0.000 2.131 36 L HA -0.086 4.240 4.340 -0.023 0.000 0.206 36 L C 2.798 179.447 176.870 -0.368 0.000 1.087 36 L CA 1.724 56.318 54.840 -0.411 0.000 0.767 36 L CB -0.386 41.425 42.059 -0.413 0.000 0.917 36 L HN 0.635 nan 8.230 nan 0.000 0.441 37 T N -4.181 110.186 114.554 -0.311 0.000 3.015 37 T HA 0.343 4.679 4.350 -0.023 0.000 0.250 37 T C 1.315 175.913 174.700 -0.171 0.000 1.057 37 T CA 0.375 62.339 62.100 -0.227 0.000 1.066 37 T CB 0.351 68.922 68.868 -0.495 0.000 0.959 37 T HN 0.425 nan 8.240 nan 0.000 0.488 38 G N 1.981 110.680 108.800 -0.168 0.000 2.574 38 G HA2 -0.391 3.555 3.960 -0.023 0.000 0.286 38 G HA3 -0.391 3.555 3.960 -0.023 0.000 0.286 38 G C 1.048 175.879 174.900 -0.115 0.000 1.212 38 G CA 1.581 46.616 45.100 -0.108 0.000 0.979 38 G HN 1.149 nan 8.290 nan 0.000 0.557 39 T N -1.838 112.662 114.554 -0.091 0.000 3.148 39 T HA 0.307 4.644 4.350 -0.023 0.000 0.253 39 T C 1.208 175.799 174.700 -0.182 0.000 1.134 39 T CA 1.516 63.553 62.100 -0.105 0.000 1.051 39 T CB 0.062 68.893 68.868 -0.062 0.000 0.959 39 T HN 0.615 nan 8.240 nan 0.000 0.525 40 K N 2.757 123.046 120.400 -0.184 0.000 2.751 40 K HA 0.295 4.601 4.320 -0.023 0.000 0.252 40 K C 0.179 176.479 176.600 -0.501 0.000 1.277 40 K CA -0.467 55.672 56.287 -0.248 0.000 1.226 40 K CB -0.751 31.730 32.500 -0.031 0.000 1.658 40 K HN 0.915 nan 8.250 nan 0.000 0.303 41 Q N -0.836 118.493 119.800 -0.785 0.000 2.495 41 Q HA 0.671 4.997 4.340 -0.023 0.000 0.287 41 Q C -1.075 174.346 176.000 -0.965 0.000 1.078 41 Q CA -1.188 54.204 55.803 -0.685 0.000 0.793 41 Q CB 1.715 30.377 28.738 -0.128 0.000 1.459 41 Q HN 0.311 nan 8.270 nan 0.000 0.422 42 Y N -1.086 119.273 120.300 0.098 0.000 2.519 42 Y HA 0.529 5.065 4.550 -0.023 0.000 0.336 42 Y C -0.875 175.032 175.900 0.012 0.000 1.089 42 Y CA -1.149 56.975 58.100 0.039 0.000 1.025 42 Y CB 2.146 40.615 38.460 0.015 0.000 1.318 42 Y HN 0.541 nan 8.280 nan 0.000 0.452 43 V N 2.282 122.274 119.914 0.130 0.000 2.716 43 V HA 0.943 5.049 4.120 -0.023 0.000 0.304 43 V C -0.343 175.754 176.094 0.006 0.000 1.053 43 V CA 0.008 62.330 62.300 0.037 0.000 0.984 43 V CB 1.198 33.035 31.823 0.023 0.000 1.021 43 V HN 1.053 nan 8.190 nan 0.000 0.467 44 A N 4.639 127.424 122.820 -0.059 0.000 2.515 44 A HA 0.535 4.842 4.320 -0.023 0.000 0.292 44 A C -1.180 176.328 177.584 -0.126 0.000 1.065 44 A CA -0.776 51.207 52.037 -0.090 0.000 0.641 44 A CB 0.963 19.888 19.000 -0.126 0.000 1.306 44 A HN 0.792 nan 8.150 nan 0.000 0.441 45 N N -0.502 118.137 118.700 -0.102 0.000 2.417 45 N HA 0.469 5.195 4.740 -0.023 0.000 0.300 45 N C -1.100 174.359 175.510 -0.086 0.000 1.102 45 N CA -0.431 52.583 53.050 -0.060 0.000 0.886 45 N CB 1.058 39.557 38.487 0.020 0.000 1.203 45 N HN 0.620 nan 8.380 nan 0.000 0.496 46 W N 1.704 123.000 121.300 -0.006 0.000 2.158 46 W HA 0.180 4.826 4.660 -0.023 0.000 0.339 46 W C -1.846 174.680 176.519 0.012 0.000 1.294 46 W CA -0.910 56.437 57.345 0.002 0.000 1.231 46 W CB -0.040 29.418 29.460 -0.004 0.000 1.143 46 W HN 0.315 nan 8.180 nan 0.000 0.571 47 P HA 0.101 nan 4.420 nan 0.000 0.267 47 P C 0.671 178.059 177.300 0.146 0.000 1.205 47 P CA 1.174 64.377 63.100 0.172 0.000 0.765 47 P CB 0.591 32.391 31.700 0.165 0.000 0.828 48 G N 1.302 110.161 108.800 0.098 0.000 2.184 48 G HA2 -0.177 3.769 3.960 -0.023 0.000 0.264 48 G HA3 -0.177 3.769 3.960 -0.023 0.000 0.264 48 G C 0.100 175.038 174.900 0.063 0.000 0.975 48 G CA 0.347 45.489 45.100 0.070 0.000 0.642 48 G HN 0.737 nan 8.290 nan 0.000 0.536 49 V N -3.649 116.318 119.914 0.089 0.000 3.141 49 V HA 0.910 5.017 4.120 -0.023 0.000 0.312 49 V C 1.083 177.228 176.094 0.085 0.000 1.157 49 V CA 0.587 62.931 62.300 0.073 0.000 1.041 49 V CB 1.392 33.253 31.823 0.063 0.000 1.071 49 V HN 0.848 nan 8.190 nan 0.000 0.441 50 T N -2.001 112.592 114.554 0.064 0.000 3.081 50 T HA 0.194 4.530 4.350 -0.023 0.000 0.250 50 T C 0.567 175.315 174.700 0.080 0.000 1.100 50 T CA 0.293 62.429 62.100 0.060 0.000 1.038 50 T CB -0.175 68.715 68.868 0.037 0.000 0.962 50 T HN 0.721 nan 8.240 nan 0.000 0.516 51 V N 3.028 123.008 119.914 0.110 0.000 2.557 51 V HA 0.053 4.159 4.120 -0.023 0.000 0.301 51 V C 0.791 177.021 176.094 0.227 0.000 1.026 51 V CA -0.414 61.975 62.300 0.149 0.000 1.137 51 V CB 0.032 31.937 31.823 0.137 0.000 0.917 51 V HN 0.575 nan 8.190 nan 0.000 0.484 52 E N 5.172 125.452 120.200 0.133 0.000 2.414 52 E HA 0.057 4.393 4.350 -0.023 0.000 0.263 52 E C -0.051 176.578 176.600 0.049 0.000 1.000 52 E CA -0.308 56.128 56.400 0.060 0.000 0.914 52 E CB 0.505 30.214 29.700 0.015 0.000 0.948 52 E HN 0.622 nan 8.360 nan 0.000 0.444 53 K N 4.715 124.986 120.400 -0.214 0.000 2.263 53 K HA 0.205 4.511 4.320 -0.023 0.000 0.272 53 K C -0.827 175.583 176.600 -0.317 0.000 1.033 53 K CA -0.543 55.412 56.287 -0.552 0.000 0.884 53 K CB 0.811 32.583 32.500 -1.213 0.000 1.107 53 K HN 0.354 nan 8.250 nan 0.000 0.460 54 K N 3.495 123.741 120.400 -0.257 0.000 2.213 54 K HA 0.228 4.534 4.320 -0.023 0.000 0.270 54 K C -0.792 175.739 176.600 -0.115 0.000 1.002 54 K CA -0.434 55.721 56.287 -0.220 0.000 0.868 54 K CB 1.545 33.777 32.500 -0.448 0.000 1.093 54 K HN 0.595 nan 8.250 nan 0.000 0.454 55 E N 0.718 120.992 120.200 0.124 0.000 2.293 55 E HA 0.511 4.847 4.350 -0.023 0.000 0.270 55 E C -0.762 176.092 176.600 0.423 0.000 0.879 55 E CA -0.846 55.709 56.400 0.258 0.000 0.756 55 E CB 2.310 32.085 29.700 0.124 0.000 1.208 55 E HN 0.746 nan 8.360 nan 0.000 0.428 56 G N 0.418 109.423 108.800 0.343 0.000 2.694 56 G HA2 0.616 4.563 3.960 -0.023 0.000 0.290 56 G HA3 0.616 4.563 3.960 -0.023 0.000 0.290 56 G C -1.404 173.560 174.900 0.106 0.000 1.386 56 G CA -0.394 44.768 45.100 0.103 0.000 0.872 56 G HN 0.300 nan 8.290 nan 0.000 0.475 57 V N 0.267 120.236 119.914 0.091 0.000 2.841 57 V HA 0.803 4.909 4.120 -0.023 0.000 0.310 57 V C -0.990 175.180 176.094 0.126 0.000 1.090 57 V CA -0.648 61.696 62.300 0.074 0.000 0.930 57 V CB 1.330 33.233 31.823 0.133 0.000 1.014 57 V HN 0.960 nan 8.190 nan 0.000 0.425 58 F N 0.610 120.575 119.950 0.025 0.000 2.631 58 F HA 0.851 5.364 4.527 -0.023 0.000 0.308 58 F C -0.494 175.356 175.800 0.084 0.000 1.097 58 F CA -0.604 57.416 58.000 0.033 0.000 0.952 58 F CB 1.704 40.706 39.000 0.004 0.000 1.307 58 F HN 0.329 nan 8.300 nan 0.000 0.450 59 T N 1.861 116.587 114.554 0.286 0.000 2.929 59 T HA 0.478 4.814 4.350 -0.023 0.000 0.284 59 T C -2.050 172.901 174.700 0.418 0.000 1.014 59 T CA -0.433 61.798 62.100 0.219 0.000 1.051 59 T CB 1.197 70.144 68.868 0.131 0.000 1.028 59 T HN 0.653 nan 8.240 nan 0.000 0.485 60 Y N 1.571 121.996 120.300 0.209 0.000 2.330 60 Y HA 0.277 4.813 4.550 -0.023 0.000 0.324 60 Y C 0.062 176.090 175.900 0.214 0.000 1.093 60 Y CA -0.959 57.275 58.100 0.223 0.000 1.103 60 Y CB 0.945 39.571 38.460 0.277 0.000 1.183 60 Y HN 0.707 nan 8.280 nan 0.000 0.433 61 K N 4.431 124.718 120.400 -0.188 0.000 3.177 61 K HA -0.267 4.039 4.320 -0.023 0.000 0.266 61 K C 0.960 177.621 176.600 0.102 0.000 0.937 61 K CA 1.232 57.489 56.287 -0.050 0.000 0.702 61 K CB -1.504 30.991 32.500 -0.008 0.000 1.365 61 K HN 1.342 nan 8.250 nan 0.000 0.466 62 G N -1.274 107.561 108.800 0.058 0.000 2.184 62 G HA2 -0.360 3.586 3.960 -0.023 0.000 0.264 62 G HA3 -0.360 3.586 3.960 -0.023 0.000 0.264 62 G C -0.063 174.799 174.900 -0.062 0.000 0.975 62 G CA 0.600 45.694 45.100 -0.011 0.000 0.642 62 G HN 0.412 nan 8.290 nan 0.000 0.536 63 Y N 0.377 120.706 120.300 0.048 0.000 2.335 63 Y HA 0.593 5.129 4.550 -0.023 0.000 0.323 63 Y C 0.955 176.859 175.900 0.006 0.000 1.224 63 Y CA 0.498 58.621 58.100 0.038 0.000 1.241 63 Y CB 1.857 40.362 38.460 0.076 0.000 1.235 63 Y HN 0.097 nan 8.280 nan 0.000 0.492 64 T N 3.881 118.498 114.554 0.105 0.000 2.791 64 T HA 0.583 4.919 4.350 -0.023 0.000 0.288 64 T C -1.075 173.564 174.700 -0.101 0.000 0.999 64 T CA -0.610 61.482 62.100 -0.013 0.000 0.952 64 T CB -0.190 68.668 68.868 -0.017 0.000 0.938 64 T HN 0.363 nan 8.240 nan 0.000 0.444 65 I N 5.355 125.718 120.570 -0.345 0.000 2.321 65 I HA 0.394 4.550 4.170 -0.023 0.000 0.291 65 I C 0.412 176.312 176.117 -0.362 0.000 0.998 65 I CA -0.422 60.598 61.300 -0.466 0.000 1.227 65 I CB 1.387 38.772 38.000 -1.025 0.000 1.368 65 I HN 0.623 nan 8.210 nan 0.000 0.466 66 N N 6.046 124.662 118.700 -0.140 0.000 2.422 66 N HA 0.462 5.188 4.740 -0.023 0.000 0.266 66 N C -1.311 174.218 175.510 0.032 0.000 1.007 66 N CA -0.398 52.633 53.050 -0.032 0.000 0.941 66 N CB 0.838 39.334 38.487 0.015 0.000 1.115 66 N HN 0.508 nan 8.380 nan 0.000 0.492 67 L N 5.359 126.640 121.223 0.097 0.000 2.305 67 L HA 0.516 4.842 4.340 -0.023 0.000 0.284 67 L C -0.963 176.074 176.870 0.278 0.000 1.013 67 L CA -0.701 54.260 54.840 0.201 0.000 0.819 67 L CB 0.844 43.052 42.059 0.248 0.000 1.227 67 L HN 0.571 nan 8.230 nan 0.000 0.417 68 I N 3.569 124.256 120.570 0.194 0.000 2.354 68 I HA 0.185 4.341 4.170 -0.023 0.000 0.292 68 I C -0.484 175.686 176.117 0.089 0.000 0.989 68 I CA -0.560 60.791 61.300 0.086 0.000 1.188 68 I CB 1.890 39.822 38.000 -0.112 0.000 1.342 68 I HN 0.482 nan 8.210 nan 0.000 0.457 69 D N 7.480 127.856 120.400 -0.039 0.000 2.316 69 D HA 0.350 4.976 4.640 -0.023 0.000 0.245 69 D C -0.409 175.883 176.300 -0.013 0.000 1.171 69 D CA -0.108 53.817 54.000 -0.125 0.000 0.856 69 D CB 0.774 41.237 40.800 -0.562 0.000 1.090 69 D HN 0.277 nan 8.370 nan 0.000 0.476 70 L N 4.685 125.932 121.223 0.040 0.000 2.418 70 L HA 0.380 4.706 4.340 -0.023 0.000 0.265 70 L C -1.768 175.108 176.870 0.010 0.000 1.143 70 L CA -1.957 52.924 54.840 0.068 0.000 0.809 70 L CB 0.574 42.651 42.059 0.030 0.000 1.124 70 L HN 0.294 nan 8.230 nan 0.000 0.456 71 P HA -0.027 nan 4.420 nan 0.000 0.265 71 P C -0.032 177.218 177.300 -0.083 0.000 1.187 71 P CA -0.068 62.995 63.100 -0.062 0.000 0.766 71 P CB 0.362 31.988 31.700 -0.123 0.000 0.820 72 G N 1.926 110.663 108.800 -0.104 0.000 2.414 72 G HA2 0.412 4.358 3.960 -0.023 0.000 0.236 72 G HA3 0.412 4.358 3.960 -0.023 0.000 0.236 72 G C -0.449 174.328 174.900 -0.205 0.000 1.293 72 G CA -0.059 44.950 45.100 -0.152 0.000 0.869 72 G HN 0.574 nan 8.290 nan 0.000 0.556 73 T N -0.178 114.256 114.554 -0.200 0.000 3.011 73 T HA 0.364 4.700 4.350 -0.023 0.000 0.303 73 T C 0.530 175.142 174.700 -0.147 0.000 0.997 73 T CA -0.748 61.253 62.100 -0.165 0.000 1.007 73 T CB 0.991 69.846 68.868 -0.022 0.000 1.017 73 T HN 0.447 nan 8.240 nan 0.000 0.443 74 Y N 2.354 122.671 120.300 0.028 0.000 2.200 74 Y HA 0.110 4.645 4.550 -0.024 0.000 0.290 74 Y C 1.694 177.631 175.900 0.062 0.000 1.137 74 Y CA 0.772 58.888 58.100 0.028 0.000 1.163 74 Y CB -0.124 38.335 38.460 -0.003 0.000 0.988 74 Y HN 0.875 nan 8.280 nan 0.000 0.518 75 S N -1.266 114.585 115.700 0.252 0.000 2.685 75 S HA 0.575 5.032 4.470 -0.023 0.000 0.282 75 S C -1.001 173.715 174.600 0.195 0.000 1.159 75 S CA -1.015 57.324 58.200 0.233 0.000 0.833 75 S CB 1.407 64.743 63.200 0.227 0.000 1.151 75 S HN 0.100 nan 8.310 nan 0.000 0.485 76 L N 2.027 123.375 121.223 0.209 0.000 2.828 76 L HA 0.474 4.801 4.340 -0.023 0.000 0.233 76 L C 1.106 178.109 176.870 0.221 0.000 1.250 76 L CA -0.465 54.494 54.840 0.198 0.000 1.125 76 L CB -0.208 41.968 42.059 0.195 0.000 1.432 76 L HN 0.977 nan 8.230 nan 0.000 0.444 77 G N -0.812 108.107 108.800 0.199 0.000 2.546 77 G HA2 0.015 3.961 3.960 -0.023 0.000 0.239 77 G HA3 0.015 3.961 3.960 -0.023 0.000 0.239 77 G C -0.839 174.237 174.900 0.292 0.000 1.476 77 G CA 0.069 45.292 45.100 0.205 0.000 1.064 77 G HN 0.301 nan 8.290 nan 0.000 0.561 78 Y N -0.459 119.874 120.300 0.055 0.000 2.885 78 Y HA 0.395 4.933 4.550 -0.019 0.000 0.258 78 Y C 1.194 177.100 175.900 0.011 0.000 0.926 78 Y CA -0.656 57.462 58.100 0.029 0.000 1.121 78 Y CB 0.711 39.182 38.460 0.019 0.000 1.213 78 Y HN 0.318 nan 8.280 nan 0.000 0.648 79 S N -1.331 114.344 115.700 -0.043 0.000 2.931 79 S HA 0.082 4.538 4.470 -0.023 0.000 0.251 79 S C 0.607 175.146 174.600 -0.102 0.000 1.078 79 S CA 0.422 58.582 58.200 -0.066 0.000 0.835 79 S CB 0.059 63.257 63.200 -0.004 0.000 0.798 79 S HN 0.430 nan 8.310 nan 0.000 0.495 80 S N 2.562 118.218 115.700 -0.073 0.000 2.601 80 S HA 0.359 4.815 4.470 -0.023 0.000 0.271 80 S C 1.394 175.920 174.600 -0.123 0.000 1.305 80 S CA -0.678 57.482 58.200 -0.067 0.000 1.022 80 S CB 0.326 63.519 63.200 -0.011 0.000 0.940 80 S HN 0.485 nan 8.310 nan 0.000 0.525 81 I N -1.243 119.261 120.570 -0.109 0.000 2.361 81 I HA -0.096 4.060 4.170 -0.023 0.000 0.251 81 I C 1.163 177.186 176.117 -0.156 0.000 1.133 81 I CA 1.559 62.776 61.300 -0.139 0.000 1.413 81 I CB -0.502 37.438 38.000 -0.099 0.000 1.073 81 I HN 0.446 nan 8.210 nan 0.000 0.424 82 D N 1.749 122.078 120.400 -0.118 0.000 2.117 82 D HA -0.222 4.404 4.640 -0.023 0.000 0.197 82 D C 2.243 178.462 176.300 -0.135 0.000 0.987 82 D CA 1.971 55.890 54.000 -0.135 0.000 0.829 82 D CB -0.229 40.514 40.800 -0.095 0.000 0.961 82 D HN 0.757 nan 8.370 nan 0.000 0.460 83 E N 1.096 121.245 120.200 -0.086 0.000 2.158 83 E HA -0.126 4.210 4.350 -0.023 0.000 0.191 83 E C 1.624 178.202 176.600 -0.037 0.000 0.982 83 E CA 0.628 57.010 56.400 -0.031 0.000 0.823 83 E CB -0.080 29.643 29.700 0.038 0.000 0.766 83 E HN 0.123 nan 8.360 nan 0.000 0.468 84 K N 0.802 121.095 120.400 -0.177 0.000 2.026 84 K HA -0.097 4.209 4.320 -0.023 0.000 0.208 84 K C 2.289 178.822 176.600 -0.112 0.000 1.048 84 K CA 1.726 57.853 56.287 -0.266 0.000 0.929 84 K CB -0.221 31.962 32.500 -0.528 0.000 0.713 84 K HN 0.190 nan 8.250 nan 0.000 0.439 85 I N 1.077 121.501 120.570 -0.243 0.000 2.127 85 I HA -0.309 3.847 4.170 -0.023 0.000 0.241 85 I C 2.589 178.470 176.117 -0.394 0.000 1.075 85 I CA 1.361 62.400 61.300 -0.435 0.000 1.334 85 I CB -0.444 37.108 38.000 -0.747 0.000 1.040 85 I HN 0.172 nan 8.210 nan 0.000 0.405 86 A N 0.467 123.125 122.820 -0.270 0.000 1.873 86 A HA -0.224 4.083 4.320 -0.023 0.000 0.215 86 A C 2.449 180.053 177.584 0.033 0.000 1.186 86 A CA 1.680 53.643 52.037 -0.124 0.000 0.616 86 A CB -0.614 18.344 19.000 -0.070 0.000 0.823 86 A HN 0.318 nan 8.150 nan 0.000 0.442 87 R N -0.615 119.930 120.500 0.076 0.000 2.092 87 R HA -0.127 4.199 4.340 -0.023 0.000 0.231 87 R C 1.451 177.836 176.300 0.142 0.000 1.119 87 R CA 1.494 57.683 56.100 0.147 0.000 0.970 87 R CB -0.253 30.191 30.300 0.241 0.000 0.864 87 R HN 0.437 nan 8.270 nan 0.000 0.440 88 D N -0.484 120.009 120.400 0.155 0.000 2.123 88 D HA -0.215 4.411 4.640 -0.023 0.000 0.196 88 D C 1.516 177.879 176.300 0.105 0.000 0.992 88 D CA 1.174 55.252 54.000 0.130 0.000 0.833 88 D CB -0.327 40.553 40.800 0.134 0.000 0.954 88 D HN 0.259 nan 8.370 nan 0.000 0.455 89 Y N 1.172 121.472 120.300 0.001 0.000 2.145 89 Y HA -0.148 4.390 4.550 -0.020 0.000 0.286 89 Y C 2.265 178.203 175.900 0.063 0.000 1.145 89 Y CA 1.282 59.417 58.100 0.057 0.000 1.148 89 Y CB -0.355 38.148 38.460 0.071 0.000 0.981 89 Y HN -0.083 nan 8.280 nan 0.000 0.507 90 L N -0.722 120.567 121.223 0.110 0.000 2.083 90 L HA -0.250 4.076 4.340 -0.023 0.000 0.209 90 L C 2.266 179.097 176.870 -0.065 0.000 1.083 90 L CA 1.303 56.162 54.840 0.033 0.000 0.752 90 L CB -0.447 41.657 42.059 0.075 0.000 0.899 90 L HN 0.301 nan 8.230 nan 0.000 0.433 91 L N -1.144 120.055 121.223 -0.040 0.000 2.253 91 L HA -0.048 4.278 4.340 -0.023 0.000 0.205 91 L C 1.985 178.829 176.870 -0.045 0.000 1.078 91 L CA 0.893 55.705 54.840 -0.047 0.000 0.805 91 L CB 0.021 42.092 42.059 0.019 0.000 0.963 91 L HN 0.171 nan 8.230 nan 0.000 0.459 92 K N -0.682 119.688 120.400 -0.051 0.000 2.402 92 K HA 0.221 4.527 4.320 -0.023 0.000 0.203 92 K C 0.943 177.481 176.600 -0.103 0.000 1.077 92 K CA 0.030 56.293 56.287 -0.040 0.000 1.051 92 K CB 0.910 33.418 32.500 0.013 0.000 0.907 92 K HN 0.151 nan 8.250 nan 0.000 0.554 93 G N 2.054 110.697 108.800 -0.262 0.000 2.535 93 G HA2 0.022 3.968 3.960 -0.023 0.000 0.282 93 G HA3 0.022 3.968 3.960 -0.023 0.000 0.282 93 G C -0.065 174.625 174.900 -0.350 0.000 1.350 93 G CA -0.196 44.635 45.100 -0.449 0.000 1.039 93 G HN 0.215 nan 8.290 nan 0.000 0.509 94 D N -1.553 118.662 120.400 -0.308 0.000 2.462 94 D HA 0.382 5.008 4.640 -0.023 0.000 0.221 94 D C 0.941 177.213 176.300 -0.047 0.000 1.173 94 D CA -0.140 53.798 54.000 -0.104 0.000 0.831 94 D CB 0.006 40.805 40.800 -0.003 0.000 1.001 94 D HN 0.463 nan 8.370 nan 0.000 0.499 95 A N 0.488 123.252 122.820 -0.093 0.000 2.425 95 A HA 0.177 4.483 4.320 -0.023 0.000 0.249 95 A C 0.942 178.540 177.584 0.024 0.000 1.084 95 A CA -0.255 51.824 52.037 0.070 0.000 0.781 95 A CB 0.504 19.618 19.000 0.190 0.000 1.019 95 A HN 0.066 nan 8.150 nan 0.000 0.490 96 D N 0.100 120.524 120.400 0.040 0.000 2.213 96 D HA 0.140 4.766 4.640 -0.023 0.000 0.205 96 D C 0.387 176.683 176.300 -0.006 0.000 0.961 96 D CA 1.531 55.533 54.000 0.004 0.000 0.853 96 D CB -0.035 40.766 40.800 0.002 0.000 0.967 96 D HN 0.584 nan 8.370 nan 0.000 0.496 97 L N -3.174 118.073 121.223 0.040 0.000 2.720 97 L HA 0.564 4.890 4.340 -0.023 0.000 0.261 97 L C -1.189 175.749 176.870 0.114 0.000 1.046 97 L CA -1.125 53.750 54.840 0.059 0.000 0.886 97 L CB 2.058 44.150 42.059 0.055 0.000 1.493 97 L HN -0.401 nan 8.230 nan 0.000 0.407 98 V N 1.367 121.356 119.914 0.124 0.000 2.628 98 V HA 0.563 4.669 4.120 -0.023 0.000 0.306 98 V C -0.259 175.910 176.094 0.125 0.000 1.045 98 V CA -0.361 62.020 62.300 0.135 0.000 0.905 98 V CB 1.889 33.784 31.823 0.120 0.000 0.997 98 V HN 0.637 nan 8.190 nan 0.000 0.436 99 I N 4.936 125.579 120.570 0.121 0.000 2.330 99 I HA 0.302 4.458 4.170 -0.023 0.000 0.289 99 I C -0.504 175.666 176.117 0.088 0.000 1.001 99 I CA -0.497 60.861 61.300 0.098 0.000 1.193 99 I CB 1.418 39.478 38.000 0.100 0.000 1.345 99 I HN 0.310 nan 8.210 nan 0.000 0.461 100 L N 8.761 130.027 121.223 0.072 0.000 2.283 100 L HA 0.362 4.688 4.340 -0.023 0.000 0.287 100 L C -0.423 176.486 176.870 0.066 0.000 1.073 100 L CA -0.211 54.671 54.840 0.070 0.000 0.822 100 L CB 1.270 43.368 42.059 0.066 0.000 1.186 100 L HN 0.250 nan 8.230 nan 0.000 0.436 101 V N 5.874 125.826 119.914 0.065 0.000 2.408 101 V HA 0.513 4.620 4.120 -0.023 0.000 0.267 101 V C 0.680 176.807 176.094 0.055 0.000 1.047 101 V CA -0.484 61.851 62.300 0.059 0.000 0.937 101 V CB 0.833 32.689 31.823 0.056 0.000 0.999 101 V HN 0.915 nan 8.190 nan 0.000 0.472 102 A N 3.612 126.467 122.820 0.059 0.000 2.340 102 A HA 0.616 4.922 4.320 -0.023 0.000 0.331 102 A C -0.363 177.249 177.584 0.047 0.000 1.140 102 A CA -0.633 51.441 52.037 0.062 0.000 0.801 102 A CB 1.142 20.192 19.000 0.084 0.000 1.234 102 A HN 0.730 nan 8.150 nan 0.000 0.469 103 D N 1.844 122.269 120.400 0.041 0.000 2.338 103 D HA 0.204 4.830 4.640 -0.023 0.000 0.255 103 D C 0.941 177.262 176.300 0.035 0.000 1.237 103 D CA 0.381 54.398 54.000 0.028 0.000 0.883 103 D CB 0.765 41.579 40.800 0.023 0.000 1.087 103 D HN 0.280 nan 8.370 nan 0.000 0.485 104 S N 2.305 118.015 115.700 0.016 0.000 2.399 104 S HA -0.109 4.348 4.470 -0.023 0.000 0.231 104 S C 2.024 176.671 174.600 0.079 0.000 1.022 104 S CA 0.532 58.748 58.200 0.026 0.000 0.983 104 S CB 0.135 63.269 63.200 -0.111 0.000 0.803 104 S HN 0.510 nan 8.310 nan 0.000 0.480 105 V N 1.755 121.687 119.914 0.030 0.000 2.379 105 V HA 0.012 4.118 4.120 -0.023 0.000 0.245 105 V C 0.570 176.669 176.094 0.009 0.000 1.044 105 V CA 1.007 63.322 62.300 0.026 0.000 1.036 105 V CB -0.325 31.501 31.823 0.005 0.000 0.664 105 V HN 0.430 nan 8.190 nan 0.000 0.453 106 N N 0.591 119.289 118.700 -0.004 0.000 2.762 106 N HA 0.245 4.971 4.740 -0.023 0.000 0.252 106 N C -2.223 173.264 175.510 -0.037 0.000 1.269 106 N CA -0.778 52.251 53.050 -0.035 0.000 0.799 106 N CB 1.740 40.213 38.487 -0.022 0.000 1.173 106 N HN 0.292 nan 8.380 nan 0.000 0.516 107 P HA 0.029 nan 4.420 nan 0.000 0.245 107 P C 0.806 178.081 177.300 -0.040 0.000 1.206 107 P CA 0.498 63.571 63.100 -0.045 0.000 0.781 107 P CB 0.831 32.478 31.700 -0.089 0.000 0.994 108 E N 0.970 121.127 120.200 -0.072 0.000 2.038 108 E HA -0.239 4.097 4.350 -0.023 0.000 0.195 108 E C 2.035 178.666 176.600 0.052 0.000 1.000 108 E CA 1.351 57.733 56.400 -0.030 0.000 0.803 108 E CB -0.671 28.999 29.700 -0.050 0.000 0.750 108 E HN 0.234 nan 8.360 nan 0.000 0.448 109 Q N 1.026 120.852 119.800 0.043 0.000 2.119 109 Q HA -0.029 4.297 4.340 -0.023 0.000 0.201 109 Q C 2.214 178.299 176.000 0.141 0.000 0.972 109 Q CA 1.381 57.231 55.803 0.078 0.000 0.847 109 Q CB -0.208 28.561 28.738 0.052 0.000 0.903 109 Q HN 0.086 nan 8.270 nan 0.000 0.433 110 S N 0.003 115.766 115.700 0.105 0.000 2.359 110 S HA -0.117 4.340 4.470 -0.023 0.000 0.224 110 S C 1.739 176.422 174.600 0.138 0.000 1.035 110 S CA 1.305 59.571 58.200 0.111 0.000 1.018 110 S CB -0.334 62.916 63.200 0.083 0.000 0.876 110 S HN 0.402 nan 8.310 nan 0.000 0.448 111 L N -0.412 120.894 121.223 0.137 0.000 2.141 111 L HA -0.100 4.226 4.340 -0.023 0.000 0.209 111 L C 2.283 179.264 176.870 0.185 0.000 1.094 111 L CA 1.236 56.165 54.840 0.150 0.000 0.763 111 L CB -0.505 41.631 42.059 0.129 0.000 0.908 111 L HN 0.335 nan 8.230 nan 0.000 0.437 112 Y N 0.552 120.904 120.300 0.086 0.000 2.145 112 Y HA -0.297 4.241 4.550 -0.020 0.000 0.286 112 Y C 2.395 178.356 175.900 0.102 0.000 1.145 112 Y CA 1.602 59.760 58.100 0.097 0.000 1.148 112 Y CB -0.105 38.404 38.460 0.082 0.000 0.981 112 Y HN 0.036 nan 8.280 nan 0.000 0.507 113 L N -0.103 121.316 121.223 0.327 0.000 2.042 113 L HA -0.189 4.137 4.340 -0.023 0.000 0.210 113 L C 2.271 179.214 176.870 0.122 0.000 1.076 113 L CA 1.733 56.706 54.840 0.222 0.000 0.749 113 L CB -1.212 40.959 42.059 0.187 0.000 0.893 113 L HN 0.425 nan 8.230 nan 0.000 0.432 114 L N -0.761 120.528 121.223 0.110 0.000 2.012 114 L HA -0.228 4.098 4.340 -0.023 0.000 0.210 114 L C 2.344 179.247 176.870 0.055 0.000 1.073 114 L CA 1.922 56.811 54.840 0.080 0.000 0.748 114 L CB -0.688 41.424 42.059 0.089 0.000 0.891 114 L HN 0.306 nan 8.230 nan 0.000 0.431 115 L N -0.733 120.508 121.223 0.030 0.000 2.079 115 L HA -0.242 4.084 4.340 -0.023 0.000 0.210 115 L C 2.548 179.413 176.870 -0.008 0.000 1.081 115 L CA 1.637 56.470 54.840 -0.012 0.000 0.752 115 L CB -0.777 41.230 42.059 -0.088 0.000 0.896 115 L HN 0.414 nan 8.230 nan 0.000 0.433 116 E N 0.122 120.311 120.200 -0.018 0.000 2.085 116 E HA -0.231 4.105 4.350 -0.023 0.000 0.194 116 E C 2.231 178.878 176.600 0.079 0.000 0.994 116 E CA 1.087 57.522 56.400 0.059 0.000 0.801 116 E CB 0.003 29.761 29.700 0.096 0.000 0.743 116 E HN 0.382 nan 8.360 nan 0.000 0.453 117 I N 1.038 121.640 120.570 0.054 0.000 2.252 117 I HA -0.216 3.940 4.170 -0.023 0.000 0.245 117 I C 2.389 178.515 176.117 0.016 0.000 1.102 117 I CA 1.169 62.483 61.300 0.024 0.000 1.385 117 I CB -0.947 37.077 38.000 0.041 0.000 1.064 117 I HN 0.165 nan 8.210 nan 0.000 0.414 118 L N 0.208 121.460 121.223 0.048 0.000 2.131 118 L HA -0.185 4.141 4.340 -0.023 0.000 0.210 118 L C 2.336 179.259 176.870 0.088 0.000 1.092 118 L CA 1.225 56.120 54.840 0.092 0.000 0.759 118 L CB -0.561 41.583 42.059 0.142 0.000 0.903 118 L HN 0.282 nan 8.230 nan 0.000 0.435 119 E N -0.145 120.100 120.200 0.076 0.000 2.274 119 E HA -0.158 4.178 4.350 -0.023 0.000 0.194 119 E C 2.200 178.829 176.600 0.048 0.000 0.996 119 E CA 0.809 57.276 56.400 0.111 0.000 0.840 119 E CB -0.036 29.784 29.700 0.200 0.000 0.772 119 E HN 0.535 nan 8.360 nan 0.000 0.491 120 M N -0.003 119.516 119.600 -0.136 0.000 2.460 120 M HA -0.066 4.401 4.480 -0.023 0.000 0.263 120 M C 0.152 176.361 176.300 -0.153 0.000 1.071 120 M CA 0.832 55.905 55.300 -0.378 0.000 1.096 120 M CB 0.081 32.418 32.600 -0.438 0.000 1.408 120 M HN -0.035 nan 8.290 nan 0.000 0.463 121 E N 1.514 121.691 120.200 -0.037 0.000 2.340 121 E HA -0.140 4.196 4.350 -0.023 0.000 0.240 121 E C -0.891 175.712 176.600 0.005 0.000 1.154 121 E CA 0.301 56.710 56.400 0.015 0.000 0.717 121 E CB -0.430 29.273 29.700 0.005 0.000 1.250 121 E HN 0.283 nan 8.360 nan 0.000 0.386 122 K N 0.728 121.132 120.400 0.005 0.000 2.156 122 K HA 0.391 4.698 4.320 -0.023 0.000 0.250 122 K C 0.230 176.854 176.600 0.041 0.000 0.955 122 K CA -0.651 55.640 56.287 0.005 0.000 0.855 122 K CB 0.997 33.490 32.500 -0.010 0.000 1.101 122 K HN 0.013 nan 8.250 nan 0.000 0.434 123 K N 1.384 121.803 120.400 0.031 0.000 2.379 123 K HA 0.249 4.555 4.320 -0.023 0.000 0.284 123 K C -0.343 176.345 176.600 0.148 0.000 1.044 123 K CA -0.233 56.096 56.287 0.071 0.000 0.974 123 K CB 0.610 33.049 32.500 -0.102 0.000 0.962 123 K HN 0.199 nan 8.250 nan 0.000 0.474 124 V N 4.863 124.908 119.914 0.218 0.000 2.841 124 V HA 0.429 4.535 4.120 -0.023 0.000 0.310 124 V C -0.327 175.818 176.094 0.085 0.000 1.090 124 V CA -0.914 61.468 62.300 0.136 0.000 0.930 124 V CB 2.086 33.932 31.823 0.039 0.000 1.014 124 V HN 0.610 nan 8.190 nan 0.000 0.425 125 I N 4.120 124.721 120.570 0.052 0.000 2.404 125 I HA 0.394 4.551 4.170 -0.023 0.000 0.293 125 I C -0.693 175.410 176.117 -0.022 0.000 0.992 125 I CA -0.754 60.509 61.300 -0.062 0.000 1.149 125 I CB 1.822 39.805 38.000 -0.029 0.000 1.315 125 I HN 0.434 nan 8.210 nan 0.000 0.446 126 L N 7.333 128.530 121.223 -0.043 0.000 2.278 126 L HA 0.541 4.868 4.340 -0.023 0.000 0.287 126 L C 0.116 177.002 176.870 0.028 0.000 1.072 126 L CA 0.111 54.958 54.840 0.012 0.000 0.819 126 L CB 0.797 42.873 42.059 0.029 0.000 1.176 126 L HN 0.669 nan 8.230 nan 0.000 0.435 127 A N 7.274 130.124 122.820 0.050 0.000 2.341 127 A HA 0.528 4.834 4.320 -0.023 0.000 0.326 127 A C -0.177 177.458 177.584 0.085 0.000 1.402 127 A CA -0.619 51.456 52.037 0.062 0.000 0.957 127 A CB 0.042 19.070 19.000 0.047 0.000 1.151 127 A HN 0.669 nan 8.150 nan 0.000 0.533 128 M N 3.106 122.785 119.600 0.132 0.000 2.383 128 M HA 0.157 4.623 4.480 -0.023 0.000 0.337 128 M C 0.636 176.952 176.300 0.026 0.000 1.422 128 M CA 0.379 55.727 55.300 0.080 0.000 1.333 128 M CB -0.217 32.413 32.600 0.050 0.000 1.488 128 M HN 0.691 nan 8.290 nan 0.000 0.454 129 T N 2.087 116.652 114.554 0.018 0.000 2.852 129 T HA 0.588 4.925 4.350 -0.023 0.000 0.281 129 T C 0.791 175.480 174.700 -0.019 0.000 0.993 129 T CA 0.562 62.667 62.100 0.007 0.000 0.933 129 T CB 0.769 69.649 68.868 0.020 0.000 1.187 129 T HN 0.768 nan 8.240 nan 0.000 0.559 130 A N 0.956 123.768 122.820 -0.014 0.000 2.799 130 A HA -0.172 4.134 4.320 -0.023 0.000 0.287 130 A C 1.270 178.824 177.584 -0.050 0.000 1.484 130 A CA 1.039 53.062 52.037 -0.022 0.000 0.813 130 A CB -2.326 16.666 19.000 -0.013 0.000 1.009 130 A HN 0.782 nan 8.150 nan 0.000 0.545 131 I N 0.956 121.483 120.570 -0.070 0.000 2.700 131 I HA -0.184 3.972 4.170 -0.023 0.000 0.261 131 I C 2.056 178.125 176.117 -0.079 0.000 1.219 131 I CA 2.143 63.366 61.300 -0.129 0.000 1.463 131 I CB -0.279 37.630 38.000 -0.152 0.000 1.092 131 I HN 0.630 nan 8.210 nan 0.000 0.452 132 D N -0.317 120.058 120.400 -0.041 0.000 2.178 132 D HA -0.259 4.367 4.640 -0.023 0.000 0.202 132 D C 1.845 178.129 176.300 -0.027 0.000 0.974 132 D CA 1.001 54.985 54.000 -0.026 0.000 0.841 132 D CB -0.300 40.492 40.800 -0.014 0.000 0.953 132 D HN 0.424 nan 8.370 nan 0.000 0.478 133 E N 1.206 121.389 120.200 -0.028 0.000 2.158 133 E HA 0.053 4.389 4.350 -0.023 0.000 0.191 133 E C 2.073 178.657 176.600 -0.026 0.000 0.982 133 E CA 1.225 57.613 56.400 -0.021 0.000 0.823 133 E CB -0.260 29.431 29.700 -0.015 0.000 0.766 133 E HN 0.263 nan 8.360 nan 0.000 0.468 134 A N 1.243 124.035 122.820 -0.046 0.000 1.858 134 A HA -0.228 4.078 4.320 -0.023 0.000 0.216 134 A C 2.051 179.607 177.584 -0.047 0.000 1.190 134 A CA 1.915 53.920 52.037 -0.053 0.000 0.617 134 A CB -0.480 18.451 19.000 -0.115 0.000 0.827 134 A HN 0.205 nan 8.150 nan 0.000 0.443 135 K N -0.383 119.985 120.400 -0.053 0.000 2.032 135 K HA -0.197 4.109 4.320 -0.023 0.000 0.209 135 K C 2.245 178.834 176.600 -0.018 0.000 1.048 135 K CA 1.694 57.961 56.287 -0.033 0.000 0.927 135 K CB -0.230 32.255 32.500 -0.025 0.000 0.712 135 K HN 0.501 nan 8.250 nan 0.000 0.441 136 K N 0.614 121.004 120.400 -0.016 0.000 2.113 136 K HA -0.157 4.149 4.320 -0.023 0.000 0.208 136 K C 1.875 178.471 176.600 -0.007 0.000 1.047 136 K CA 1.675 57.956 56.287 -0.009 0.000 0.928 136 K CB -0.091 32.404 32.500 -0.009 0.000 0.716 136 K HN 0.009 nan 8.250 nan 0.000 0.446 137 T N -1.195 113.355 114.554 -0.007 0.000 3.169 137 T HA 0.155 4.491 4.350 -0.023 0.000 0.250 137 T C 0.706 175.407 174.700 0.001 0.000 1.111 137 T CA 0.814 62.912 62.100 -0.002 0.000 1.010 137 T CB -0.144 68.723 68.868 -0.001 0.000 0.984 137 T HN 0.590 nan 8.240 nan 0.000 0.537 138 G N 1.462 110.260 108.800 -0.002 0.000 2.157 138 G HA2 -0.224 3.722 3.960 -0.023 0.000 0.248 138 G HA3 -0.224 3.722 3.960 -0.023 0.000 0.248 138 G C 0.125 175.027 174.900 0.003 0.000 0.979 138 G CA 0.124 45.225 45.100 0.001 0.000 0.650 138 G HN 0.530 nan 8.290 nan 0.000 0.529 139 M N -0.188 119.412 119.600 0.000 0.000 2.238 139 M HA 0.400 4.866 4.480 -0.023 0.000 0.347 139 M C 0.242 176.527 176.300 -0.025 0.000 1.173 139 M CA 0.509 55.813 55.300 0.007 0.000 1.147 139 M CB 0.731 33.343 32.600 0.019 0.000 1.547 139 M HN 0.014 nan 8.290 nan 0.000 0.455 140 K N 4.068 124.455 120.400 -0.022 0.000 2.449 140 K HA 0.538 4.844 4.320 -0.023 0.000 0.257 140 K C -1.188 175.333 176.600 -0.132 0.000 0.989 140 K CA 0.076 56.334 56.287 -0.048 0.000 0.916 140 K CB 0.859 33.353 32.500 -0.009 0.000 1.136 140 K HN 0.505 nan 8.250 nan 0.000 0.439 141 I N 1.686 122.129 120.570 -0.212 0.000 2.355 141 I HA 0.196 4.352 4.170 -0.023 0.000 0.288 141 I C -0.338 175.734 176.117 -0.076 0.000 0.999 141 I CA -0.826 60.231 61.300 -0.404 0.000 1.163 141 I CB 1.520 39.083 38.000 -0.728 0.000 1.316 141 I HN 0.461 nan 8.210 nan 0.000 0.454 142 D N 6.585 126.933 120.400 -0.086 0.000 2.393 142 D HA 0.082 4.708 4.640 -0.023 0.000 0.232 142 D C 1.168 177.494 176.300 0.044 0.000 1.192 142 D CA -0.009 54.010 54.000 0.031 0.000 0.882 142 D CB 0.915 41.742 40.800 0.043 0.000 1.038 142 D HN 0.484 nan 8.370 nan 0.000 0.499 143 R N 3.114 123.595 120.500 -0.032 0.000 2.096 143 R HA -0.196 4.131 4.340 -0.023 0.000 0.235 143 R C 1.006 177.135 176.300 -0.286 0.000 1.127 143 R CA 1.414 57.327 56.100 -0.312 0.000 0.968 143 R CB 0.001 29.722 30.300 -0.965 0.000 0.861 143 R HN 0.481 nan 8.270 nan 0.000 0.440 144 Y N 0.478 120.738 120.300 -0.068 0.000 2.395 144 Y HA -0.029 4.507 4.550 -0.024 0.000 0.293 144 Y C 2.298 178.207 175.900 0.015 0.000 1.123 144 Y CA 0.734 58.810 58.100 -0.040 0.000 1.227 144 Y CB 0.103 38.538 38.460 -0.042 0.000 1.012 144 Y HN 0.053 nan 8.280 nan 0.000 0.552 145 E N 0.211 120.518 120.200 0.177 0.000 2.106 145 E HA -0.136 4.200 4.350 -0.023 0.000 0.192 145 E C 2.214 178.975 176.600 0.268 0.000 0.984 145 E CA 0.818 57.347 56.400 0.216 0.000 0.806 145 E CB -0.337 29.477 29.700 0.190 0.000 0.750 145 E HN 0.482 nan 8.360 nan 0.000 0.458 146 L N 0.776 122.097 121.223 0.163 0.000 2.017 146 L HA -0.217 4.110 4.340 -0.023 0.000 0.208 146 L C 2.630 179.583 176.870 0.139 0.000 1.073 146 L CA 1.241 56.180 54.840 0.165 0.000 0.745 146 L CB -0.436 41.698 42.059 0.125 0.000 0.894 146 L HN 0.092 nan 8.230 nan 0.000 0.432 147 Q N -0.033 119.806 119.800 0.066 0.000 2.124 147 Q HA -0.266 4.060 4.340 -0.023 0.000 0.202 147 Q C 2.187 178.237 176.000 0.084 0.000 0.977 147 Q CA 1.522 57.351 55.803 0.044 0.000 0.850 147 Q CB -0.134 28.605 28.738 0.001 0.000 0.901 147 Q HN 0.404 nan 8.270 nan 0.000 0.429 148 K N 0.251 120.703 120.400 0.087 0.000 2.026 148 K HA -0.184 4.122 4.320 -0.023 0.000 0.208 148 K C 1.491 178.063 176.600 -0.047 0.000 1.048 148 K CA 1.479 57.764 56.287 -0.004 0.000 0.929 148 K CB 0.020 32.471 32.500 -0.081 0.000 0.713 148 K HN 0.270 nan 8.250 nan 0.000 0.439 149 H N -0.634 118.505 119.070 0.115 0.000 2.535 149 H HA 0.106 4.648 4.556 -0.023 0.000 0.273 149 H C 1.332 176.817 175.328 0.261 0.000 0.983 149 H CA 0.960 57.102 56.048 0.157 0.000 1.238 149 H CB 0.370 30.166 29.762 0.056 0.000 1.412 149 H HN 0.124 nan 8.280 nan 0.000 0.562 150 L N -2.047 119.354 121.223 0.296 0.000 2.537 150 L HA 0.286 4.612 4.340 -0.023 0.000 0.224 150 L C 1.469 178.503 176.870 0.275 0.000 1.065 150 L CA 0.477 55.478 54.840 0.268 0.000 0.860 150 L CB 0.459 42.624 42.059 0.176 0.000 1.086 150 L HN 0.409 nan 8.230 nan 0.000 0.482 151 G N 1.972 110.906 108.800 0.223 0.000 2.160 151 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.251 151 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.251 151 G C 0.194 175.169 174.900 0.124 0.000 1.008 151 G CA 0.719 45.991 45.100 0.286 0.000 0.724 151 G HN 0.451 nan 8.290 nan 0.000 0.514 152 I N -3.856 116.673 120.570 -0.069 0.000 3.145 152 I HA 0.776 4.932 4.170 -0.023 0.000 0.313 152 I C -2.721 173.258 176.117 -0.231 0.000 1.122 152 I CA -3.364 57.804 61.300 -0.220 0.000 0.987 152 I CB 1.763 39.586 38.000 -0.296 0.000 1.236 152 I HN -0.164 nan 8.210 nan 0.000 0.453 153 P HA 0.229 nan 4.420 nan 0.000 0.271 153 P C -0.879 176.277 177.300 -0.240 0.000 1.216 153 P CA -0.061 62.833 63.100 -0.344 0.000 0.771 153 P CB 0.988 32.381 31.700 -0.512 0.000 0.864 154 V N 4.529 124.316 119.914 -0.212 0.000 2.540 154 V HA 0.420 4.527 4.120 -0.023 0.000 0.302 154 V C -0.073 175.885 176.094 -0.226 0.000 1.035 154 V CA -0.591 61.611 62.300 -0.164 0.000 0.873 154 V CB 2.280 34.021 31.823 -0.137 0.000 0.992 154 V HN 0.203 nan 8.190 nan 0.000 0.428 155 V N 4.556 124.401 119.914 -0.115 0.000 2.588 155 V HA 0.517 4.623 4.120 -0.023 0.000 0.304 155 V C -0.859 175.299 176.094 0.107 0.000 1.042 155 V CA -0.618 61.614 62.300 -0.113 0.000 0.877 155 V CB 1.867 33.642 31.823 -0.081 0.000 0.996 155 V HN 0.616 nan 8.190 nan 0.000 0.425 156 F N 3.259 123.154 119.950 -0.092 0.000 2.420 156 F HA 0.619 5.132 4.527 -0.023 0.000 0.352 156 F C 0.853 176.620 175.800 -0.056 0.000 1.108 156 F CA -0.820 57.137 58.000 -0.072 0.000 1.162 156 F CB 1.332 40.283 39.000 -0.080 0.000 1.118 156 F HN 0.603 nan 8.300 nan 0.000 0.510 157 T N -0.671 113.964 114.554 0.135 0.000 2.916 157 T HA 0.715 5.051 4.350 -0.023 0.000 0.292 157 T C -0.670 174.045 174.700 0.025 0.000 1.055 157 T CA -0.942 61.191 62.100 0.055 0.000 1.009 157 T CB 2.034 70.919 68.868 0.029 0.000 1.118 157 T HN 0.494 nan 8.240 nan 0.000 0.497 158 S N 0.223 115.929 115.700 0.011 0.000 2.668 158 S HA 0.460 4.916 4.470 -0.023 0.000 0.277 158 S C 0.648 175.245 174.600 -0.004 0.000 1.170 158 S CA -0.694 57.506 58.200 0.001 0.000 0.994 158 S CB 1.494 64.693 63.200 -0.001 0.000 1.051 158 S HN 0.703 nan 8.310 nan 0.000 0.484 159 S N 3.016 118.714 115.700 -0.003 0.000 2.489 159 S HA -0.007 4.449 4.470 -0.023 0.000 0.228 159 S C 1.653 176.250 174.600 -0.006 0.000 0.995 159 S CA 0.551 58.747 58.200 -0.006 0.000 0.934 159 S CB 0.042 63.243 63.200 0.002 0.000 0.771 159 S HN 0.596 nan 8.310 nan 0.000 0.522 160 V N 1.883 121.794 119.914 -0.004 0.000 2.379 160 V HA -0.072 4.034 4.120 -0.023 0.000 0.243 160 V C 2.664 178.754 176.094 -0.005 0.000 1.035 160 V CA 1.973 64.271 62.300 -0.004 0.000 1.035 160 V CB -0.724 31.096 31.823 -0.004 0.000 0.673 160 V HN 0.705 nan 8.190 nan 0.000 0.457 161 T N -3.709 110.842 114.554 -0.005 0.000 3.014 161 T HA 0.344 4.680 4.350 -0.023 0.000 0.250 161 T C 1.566 176.263 174.700 -0.005 0.000 1.060 161 T CA 1.064 63.162 62.100 -0.004 0.000 1.040 161 T CB 0.928 69.796 68.868 -0.001 0.000 0.971 161 T HN 0.893 nan 8.240 nan 0.000 0.497 162 G N 1.585 110.380 108.800 -0.009 0.000 2.195 162 G HA2 -0.280 3.666 3.960 -0.023 0.000 0.246 162 G HA3 -0.280 3.666 3.960 -0.023 0.000 0.246 162 G C -0.098 174.795 174.900 -0.011 0.000 0.984 162 G CA 0.216 45.307 45.100 -0.015 0.000 0.633 162 G HN 0.929 nan 8.290 nan 0.000 0.525 163 E N 0.387 120.587 120.200 -0.000 0.000 2.529 163 E HA 0.342 4.679 4.350 -0.023 0.000 0.259 163 E C 1.649 178.254 176.600 0.007 0.000 0.966 163 E CA 1.203 57.609 56.400 0.010 0.000 0.937 163 E CB -0.352 29.364 29.700 0.026 0.000 0.923 163 E HN 1.656 nan 8.360 nan 0.000 0.468 164 G N 3.816 112.616 108.800 -0.000 0.000 2.245 164 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.264 164 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.264 164 G C 0.645 175.520 174.900 -0.042 0.000 0.985 164 G CA 0.319 45.411 45.100 -0.013 0.000 0.625 164 G HN 0.485 nan 8.290 nan 0.000 0.536 165 L N 1.017 122.211 121.223 -0.050 0.000 2.017 165 L HA 0.044 4.371 4.340 -0.023 0.000 0.208 165 L C 2.718 179.516 176.870 -0.120 0.000 1.073 165 L CA 2.485 57.271 54.840 -0.091 0.000 0.745 165 L CB -0.880 41.123 42.059 -0.093 0.000 0.894 165 L HN 0.343 nan 8.230 nan 0.000 0.432 166 E N -0.567 119.591 120.200 -0.071 0.000 2.072 166 E HA -0.242 4.094 4.350 -0.023 0.000 0.191 166 E C 2.076 178.628 176.600 -0.081 0.000 0.985 166 E CA 1.036 57.413 56.400 -0.039 0.000 0.801 166 E CB -0.073 29.655 29.700 0.046 0.000 0.750 166 E HN 0.604 nan 8.360 nan 0.000 0.452 167 E N 0.766 120.928 120.200 -0.063 0.000 2.110 167 E HA -0.189 4.147 4.350 -0.023 0.000 0.193 167 E C 2.116 178.642 176.600 -0.124 0.000 0.988 167 E CA 0.723 57.079 56.400 -0.074 0.000 0.804 167 E CB -0.100 29.562 29.700 -0.063 0.000 0.745 167 E HN 0.089 nan 8.360 nan 0.000 0.458 168 L N 1.277 122.424 121.223 -0.128 0.000 2.083 168 L HA -0.140 4.187 4.340 -0.023 0.000 0.209 168 L C 1.935 178.698 176.870 -0.180 0.000 1.083 168 L CA 1.858 56.623 54.840 -0.125 0.000 0.752 168 L CB -0.290 41.711 42.059 -0.097 0.000 0.899 168 L HN 0.011 nan 8.230 nan 0.000 0.433 169 K N -0.547 119.670 120.400 -0.304 0.000 2.057 169 K HA -0.226 4.080 4.320 -0.023 0.000 0.207 169 K C 2.046 178.211 176.600 -0.724 0.000 1.049 169 K CA 1.618 57.616 56.287 -0.481 0.000 0.931 169 K CB -0.203 31.879 32.500 -0.696 0.000 0.714 169 K HN 0.511 nan 8.250 nan 0.000 0.440 170 E N 1.417 121.204 120.200 -0.689 0.000 2.051 170 E HA -0.258 4.078 4.350 -0.023 0.000 0.192 170 E C 1.985 178.487 176.600 -0.163 0.000 0.991 170 E CA 1.398 57.586 56.400 -0.354 0.000 0.799 170 E CB 0.119 29.789 29.700 -0.051 0.000 0.748 170 E HN -0.044 nan 8.360 nan 0.000 0.449 171 K N 0.865 121.185 120.400 -0.133 0.000 2.097 171 K HA -0.087 4.219 4.320 -0.023 0.000 0.206 171 K C 1.979 178.573 176.600 -0.009 0.000 1.049 171 K CA 1.188 57.437 56.287 -0.062 0.000 0.933 171 K CB -0.378 32.072 32.500 -0.084 0.000 0.717 171 K HN 0.226 nan 8.250 nan 0.000 0.442 172 I N -0.309 120.239 120.570 -0.037 0.000 2.118 172 I HA -0.319 3.837 4.170 -0.023 0.000 0.241 172 I C 1.990 178.080 176.117 -0.046 0.000 1.070 172 I CA 1.275 62.582 61.300 0.012 0.000 1.327 172 I CB -0.282 37.746 38.000 0.048 0.000 1.034 172 I HN -0.059 nan 8.210 nan 0.000 0.405 173 V N 0.410 120.241 119.914 -0.139 0.000 2.453 173 V HA -0.244 3.862 4.120 -0.023 0.000 0.247 173 V C 2.462 178.419 176.094 -0.228 0.000 1.048 173 V CA 1.912 64.028 62.300 -0.307 0.000 1.049 173 V CB -0.625 30.967 31.823 -0.384 0.000 0.672 173 V HN 0.493 nan 8.190 nan 0.000 0.457 174 E N -0.396 119.754 120.200 -0.085 0.000 2.046 174 E HA -0.251 4.085 4.350 -0.023 0.000 0.190 174 E C 2.219 178.852 176.600 0.056 0.000 0.982 174 E CA 1.461 57.855 56.400 -0.010 0.000 0.800 174 E CB -0.189 29.527 29.700 0.027 0.000 0.756 174 E HN 0.641 nan 8.360 nan 0.000 0.449 175 Y N 0.675 120.936 120.300 -0.064 0.000 2.395 175 Y HA 0.095 4.631 4.550 -0.023 0.000 0.293 175 Y C 1.932 177.810 175.900 -0.036 0.000 1.123 175 Y CA 0.962 59.038 58.100 -0.040 0.000 1.227 175 Y CB -0.364 38.074 38.460 -0.037 0.000 1.012 175 Y HN 0.129 nan 8.280 nan 0.000 0.552 176 A N -0.135 122.629 122.820 -0.093 0.000 1.969 176 A HA -0.125 4.181 4.320 -0.023 0.000 0.218 176 A C 2.136 179.646 177.584 -0.124 0.000 1.169 176 A CA 1.952 53.897 52.037 -0.154 0.000 0.635 176 A CB -1.106 17.833 19.000 -0.102 0.000 0.810 176 A HN 0.538 nan 8.150 nan 0.000 0.445 177 Q N -0.129 119.618 119.800 -0.089 0.000 2.424 177 Q HA 0.163 4.489 4.340 -0.023 0.000 0.204 177 Q C 1.019 177.004 176.000 -0.026 0.000 0.933 177 Q CA 0.809 56.592 55.803 -0.034 0.000 0.929 177 Q CB -0.593 28.140 28.738 -0.008 0.000 1.037 177 Q HN 0.654 nan 8.270 nan 0.000 0.511 178 K N 2.043 122.416 120.400 -0.044 0.000 2.183 178 K HA 0.192 4.498 4.320 -0.023 0.000 0.272 178 K C -0.586 175.969 176.600 -0.074 0.000 1.113 178 K CA -0.012 56.265 56.287 -0.017 0.000 0.949 178 K CB 0.304 32.845 32.500 0.069 0.000 1.365 178 K HN 0.578 nan 8.250 nan 0.000 0.420 179 N N -0.023 118.650 118.700 -0.046 0.000 2.171 179 N HA -0.011 4.715 4.740 -0.023 0.000 0.212 179 N C 0.762 176.262 175.510 -0.017 0.000 1.184 179 N CA -0.267 52.752 53.050 -0.052 0.000 0.888 179 N CB 0.749 39.206 38.487 -0.049 0.000 1.038 179 N HN 0.117 nan 8.380 nan 0.000 0.517 180 T N 0.546 115.101 114.554 0.002 0.000 2.809 180 T HA 0.157 4.493 4.350 -0.023 0.000 0.260 180 T C 0.529 175.242 174.700 0.021 0.000 1.039 180 T CA 0.575 62.682 62.100 0.012 0.000 1.141 180 T CB 0.113 68.991 68.868 0.017 0.000 0.869 180 T HN 0.089 nan 8.240 nan 0.000 0.437 181 I N 2.810 123.403 120.570 0.037 0.000 2.304 181 I HA 0.360 4.516 4.170 -0.023 0.000 0.291 181 I C -0.080 176.083 176.117 0.075 0.000 1.018 181 I CA -0.928 60.405 61.300 0.055 0.000 1.260 181 I CB 0.345 38.387 38.000 0.071 0.000 1.390 181 I HN 0.163 nan 8.210 nan 0.000 0.475 182 L N 5.564 126.827 121.223 0.066 0.000 2.352 182 L HA 0.404 4.730 4.340 -0.023 0.000 0.269 182 L C -0.086 176.861 176.870 0.128 0.000 1.034 182 L CA -0.935 53.958 54.840 0.087 0.000 0.806 182 L CB 1.230 43.317 42.059 0.047 0.000 1.244 182 L HN 0.516 nan 8.230 nan 0.000 0.447 183 H N 1.088 120.198 119.070 0.067 0.000 2.473 183 H HA 0.661 5.205 4.556 -0.021 0.000 0.327 183 H C -0.465 174.887 175.328 0.039 0.000 1.105 183 H CA -0.280 55.807 56.048 0.066 0.000 1.280 183 H CB 0.954 30.776 29.762 0.099 0.000 1.450 183 H HN 0.635 nan 8.280 nan 0.000 0.492 184 R N 4.791 124.958 120.500 -0.555 0.000 2.502 184 R HA 0.462 4.789 4.340 -0.023 0.000 0.298 184 R C -1.083 174.917 176.300 -0.500 0.000 1.018 184 R CA -0.599 55.263 56.100 -0.397 0.000 0.899 184 R CB 0.538 30.737 30.300 -0.170 0.000 1.181 184 R HN 0.905 nan 8.270 nan 0.000 0.444 185 M N 3.850 123.247 119.600 -0.338 0.000 2.180 185 M HA 0.752 5.219 4.480 -0.023 0.000 0.350 185 M C -0.591 175.642 176.300 -0.112 0.000 1.125 185 M CA -0.824 54.367 55.300 -0.181 0.000 1.031 185 M CB 1.019 33.601 32.600 -0.030 0.000 1.623 185 M HN 0.768 nan 8.290 nan 0.000 0.451 186 I N 4.104 124.598 120.570 -0.127 0.000 2.493 186 I HA 0.403 4.560 4.170 -0.023 0.000 0.279 186 I C -1.788 174.221 176.117 -0.179 0.000 1.045 186 I CA -1.031 60.208 61.300 -0.102 0.000 1.106 186 I CB 1.353 39.316 38.000 -0.063 0.000 1.216 186 I HN 0.662 nan 8.210 nan 0.000 0.459 187 L N 5.295 126.357 121.223 -0.269 0.000 2.313 187 L HA 0.390 4.716 4.340 -0.023 0.000 0.282 187 L C 0.080 176.620 176.870 -0.551 0.000 1.092 187 L CA 0.515 55.066 54.840 -0.482 0.000 0.831 187 L CB 0.624 42.288 42.059 -0.660 0.000 1.159 187 L HN 0.614 nan 8.230 nan 0.000 0.442 188 D N 3.676 123.863 120.400 -0.356 0.000 2.358 188 D HA -0.027 4.599 4.640 -0.023 0.000 0.258 188 D C -0.133 176.002 176.300 -0.274 0.000 1.223 188 D CA 0.399 54.271 54.000 -0.213 0.000 0.886 188 D CB 0.410 41.156 40.800 -0.089 0.000 1.120 188 D HN 0.463 nan 8.370 nan 0.000 0.482 189 Y N 2.351 122.659 120.300 0.013 0.000 2.524 189 Y HA 0.357 4.890 4.550 -0.027 0.000 0.266 189 Y C 1.396 177.319 175.900 0.039 0.000 1.180 189 Y CA 0.455 58.571 58.100 0.026 0.000 1.244 189 Y CB 0.290 38.764 38.460 0.024 0.000 1.125 189 Y HN 0.653 nan 8.280 nan 0.000 0.524 190 G N -0.065 108.813 108.800 0.129 0.000 2.662 190 G HA2 -0.026 3.920 3.960 -0.023 0.000 0.686 190 G HA3 -0.026 3.920 3.960 -0.023 0.000 0.686 190 G C 0.512 175.470 174.900 0.096 0.000 1.271 190 G CA -0.186 44.974 45.100 0.100 0.000 0.816 190 G HN 0.221 nan 8.290 nan 0.000 0.608 191 E N 0.487 120.730 120.200 0.072 0.000 2.070 191 E HA -0.199 4.137 4.350 -0.023 0.000 0.197 191 E C 2.349 178.995 176.600 0.076 0.000 1.004 191 E CA 2.668 59.106 56.400 0.064 0.000 0.805 191 E CB -0.379 29.350 29.700 0.049 0.000 0.744 191 E HN 1.216 nan 8.360 nan 0.000 0.451 192 K N 0.191 120.644 120.400 0.087 0.000 1.984 192 K HA -0.033 4.273 4.320 -0.023 0.000 0.209 192 K C 2.131 178.811 176.600 0.133 0.000 1.046 192 K CA 1.762 58.112 56.287 0.104 0.000 0.934 192 K CB -0.776 31.786 32.500 0.103 0.000 0.717 192 K HN 0.240 nan 8.250 nan 0.000 0.438 193 V N 1.899 121.907 119.914 0.156 0.000 2.407 193 V HA -0.183 3.923 4.120 -0.023 0.000 0.248 193 V C 2.252 178.394 176.094 0.079 0.000 1.055 193 V CA 1.980 64.360 62.300 0.133 0.000 1.049 193 V CB -0.531 31.377 31.823 0.142 0.000 0.662 193 V HN 0.382 nan 8.190 nan 0.000 0.455 194 E N 0.641 120.905 120.200 0.107 0.000 2.106 194 E HA -0.153 4.183 4.350 -0.023 0.000 0.192 194 E C 2.525 179.158 176.600 0.056 0.000 0.984 194 E CA 1.584 58.036 56.400 0.087 0.000 0.806 194 E CB -0.402 29.350 29.700 0.086 0.000 0.750 194 E HN 0.778 nan 8.360 nan 0.000 0.458 195 S N 1.136 116.870 115.700 0.057 0.000 2.368 195 S HA -0.123 4.333 4.470 -0.023 0.000 0.224 195 S C 1.741 176.363 174.600 0.036 0.000 1.029 195 S CA 0.791 59.019 58.200 0.046 0.000 0.988 195 S CB -0.089 63.142 63.200 0.052 0.000 0.838 195 S HN 0.074 nan 8.310 nan 0.000 0.462 196 E N 1.556 121.773 120.200 0.028 0.000 2.106 196 E HA 0.055 4.391 4.350 -0.023 0.000 0.192 196 E C 2.130 178.720 176.600 -0.017 0.000 0.984 196 E CA 0.847 57.244 56.400 -0.006 0.000 0.806 196 E CB -0.479 29.171 29.700 -0.083 0.000 0.750 196 E HN 0.631 nan 8.360 nan 0.000 0.458 197 I N 1.399 121.958 120.570 -0.017 0.000 2.226 197 I HA -0.285 3.871 4.170 -0.023 0.000 0.245 197 I C 2.854 178.979 176.117 0.014 0.000 1.100 197 I CA 1.827 63.125 61.300 -0.002 0.000 1.374 197 I CB -0.560 37.448 38.000 0.012 0.000 1.057 197 I HN 0.085 nan 8.210 nan 0.000 0.413 198 K N 1.168 121.580 120.400 0.021 0.000 2.032 198 K HA -0.230 4.076 4.320 -0.023 0.000 0.209 198 K C 2.053 178.667 176.600 0.024 0.000 1.048 198 K CA 1.846 58.147 56.287 0.022 0.000 0.927 198 K CB -0.777 31.738 32.500 0.025 0.000 0.712 198 K HN 0.159 nan 8.250 nan 0.000 0.441 199 K N 0.135 120.550 120.400 0.026 0.000 2.044 199 K HA -0.058 4.248 4.320 -0.023 0.000 0.210 199 K C 2.136 178.756 176.600 0.034 0.000 1.049 199 K CA 1.467 57.773 56.287 0.032 0.000 0.927 199 K CB -0.574 31.941 32.500 0.025 0.000 0.713 199 K HN 0.213 nan 8.250 nan 0.000 0.443 200 V N 0.778 120.695 119.914 0.005 0.000 2.379 200 V HA -0.203 3.904 4.120 -0.023 0.000 0.245 200 V C 1.897 177.995 176.094 0.007 0.000 1.044 200 V CA 1.699 63.980 62.300 -0.032 0.000 1.036 200 V CB -0.341 31.453 31.823 -0.048 0.000 0.664 200 V HN 0.353 nan 8.190 nan 0.000 0.453 201 E N 0.423 120.626 120.200 0.005 0.000 2.106 201 E HA -0.188 4.148 4.350 -0.023 0.000 0.192 201 E C 2.290 178.888 176.600 -0.003 0.000 0.984 201 E CA 1.345 57.739 56.400 -0.010 0.000 0.806 201 E CB -0.404 29.294 29.700 -0.003 0.000 0.750 201 E HN 0.811 nan 8.360 nan 0.000 0.458 202 N N 0.724 119.437 118.700 0.022 0.000 2.244 202 N HA -0.172 4.554 4.740 -0.023 0.000 0.183 202 N C 1.575 177.100 175.510 0.023 0.000 1.016 202 N CA 1.165 54.225 53.050 0.017 0.000 0.866 202 N CB -0.697 37.807 38.487 0.028 0.000 0.980 202 N HN 0.127 nan 8.380 nan 0.000 0.430 203 F N 0.376 120.270 119.950 -0.093 0.000 2.259 203 F HA 0.270 4.782 4.527 -0.024 0.000 0.298 203 F C 1.674 177.389 175.800 -0.141 0.000 1.088 203 F CA 0.804 58.738 58.000 -0.110 0.000 1.358 203 F CB 0.186 39.111 39.000 -0.126 0.000 1.040 203 F HN 0.171 nan 8.300 nan 0.000 0.505 204 L N -0.104 121.104 121.223 -0.025 0.000 2.592 204 L HA 0.178 4.504 4.340 -0.023 0.000 0.227 204 L C 2.615 179.384 176.870 -0.168 0.000 1.127 204 L CA 0.454 55.200 54.840 -0.157 0.000 0.884 204 L CB -0.885 41.041 42.059 -0.222 0.000 1.065 204 L HN 0.059 nan 8.230 nan 0.000 0.457 205 R N 0.008 120.426 120.500 -0.135 0.000 2.117 205 R HA -0.190 4.136 4.340 -0.023 0.000 0.243 205 R C 1.354 177.586 176.300 -0.113 0.000 1.143 205 R CA 2.151 58.188 56.100 -0.105 0.000 0.968 205 R CB -1.053 29.198 30.300 -0.082 0.000 0.863 205 R HN 0.326 nan 8.270 nan 0.000 0.444 206 D N -0.424 119.888 120.400 -0.148 0.000 2.388 206 D HA 0.198 4.824 4.640 -0.023 0.000 0.221 206 D C 0.433 176.653 176.300 -0.133 0.000 1.133 206 D CA 0.696 54.618 54.000 -0.130 0.000 0.831 206 D CB 0.318 41.038 40.800 -0.134 0.000 0.962 206 D HN 0.690 nan 8.370 nan 0.000 0.502 207 K N 0.353 120.665 120.400 -0.148 0.000 2.148 207 K HA 0.655 4.961 4.320 -0.023 0.000 0.239 207 K C 0.459 177.003 176.600 -0.093 0.000 1.018 207 K CA -0.441 55.767 56.287 -0.132 0.000 0.923 207 K CB -0.156 32.244 32.500 -0.166 0.000 1.117 207 K HN 0.039 nan 8.250 nan 0.000 0.477 208 K N 1.623 121.982 120.400 -0.068 0.000 2.805 208 K HA 0.534 4.841 4.320 -0.023 0.000 0.227 208 K C -0.263 176.326 176.600 -0.020 0.000 1.207 208 K CA -0.469 55.795 56.287 -0.039 0.000 1.153 208 K CB -0.560 31.925 32.500 -0.025 0.000 1.688 208 K HN 0.439 nan 8.250 nan 0.000 0.467 209 L N 1.636 122.838 121.223 -0.035 0.000 2.433 209 L HA 0.268 4.594 4.340 -0.023 0.000 0.275 209 L C 1.895 178.798 176.870 0.055 0.000 1.128 209 L CA 0.392 55.238 54.840 0.010 0.000 0.875 209 L CB 1.074 43.102 42.059 -0.051 0.000 1.171 209 L HN 0.614 nan 8.230 nan 0.000 0.463 210 R N 5.452 126.011 120.500 0.098 0.000 2.346 210 R HA 0.341 4.667 4.340 -0.023 0.000 0.225 210 R C 0.247 176.611 176.300 0.106 0.000 0.987 210 R CA 0.964 57.114 56.100 0.083 0.000 1.106 210 R CB -1.383 28.963 30.300 0.077 0.000 1.090 210 R HN 0.751 nan 8.270 nan 0.000 0.502 211 I N -4.956 115.702 120.570 0.147 0.000 2.994 211 I HA 0.432 4.588 4.170 -0.023 0.000 0.306 211 I C -0.836 175.350 176.117 0.115 0.000 1.195 211 I CA -1.388 59.994 61.300 0.137 0.000 1.001 211 I CB 2.331 40.469 38.000 0.230 0.000 1.244 211 I HN 0.031 nan 8.210 nan 0.000 0.437 212 N N 5.506 124.247 118.700 0.068 0.000 2.365 212 N HA 0.114 4.840 4.740 -0.023 0.000 0.265 212 N C -1.618 173.970 175.510 0.130 0.000 1.288 212 N CA -0.782 52.312 53.050 0.074 0.000 0.869 212 N CB 0.776 39.294 38.487 0.051 0.000 1.071 212 N HN 0.440 nan 8.380 nan 0.000 0.480 213 P HA -0.219 nan 4.420 nan 0.000 0.218 213 P C 0.999 178.351 177.300 0.086 0.000 1.148 213 P CA 1.192 64.324 63.100 0.053 0.000 0.822 213 P CB 0.144 31.832 31.700 -0.019 0.000 0.784 214 R N -0.928 119.619 120.500 0.078 0.000 2.075 214 R HA -0.184 4.142 4.340 -0.023 0.000 0.232 214 R C 2.547 178.889 176.300 0.071 0.000 1.126 214 R CA 1.180 57.322 56.100 0.071 0.000 0.963 214 R CB -0.952 29.391 30.300 0.071 0.000 0.858 214 R HN 0.074 nan 8.270 nan 0.000 0.435 215 Y N 0.324 120.605 120.300 -0.030 0.000 2.145 215 Y HA -0.268 4.265 4.550 -0.030 0.000 0.286 215 Y C 1.903 177.679 175.900 -0.206 0.000 1.145 215 Y CA 1.906 59.940 58.100 -0.109 0.000 1.148 215 Y CB -0.583 37.797 38.460 -0.132 0.000 0.981 215 Y HN 0.101 nan 8.280 nan 0.000 0.507 216 F N 0.682 120.470 119.950 -0.271 0.000 2.091 216 F HA -0.290 4.230 4.527 -0.011 0.000 0.299 216 F C 2.404 178.045 175.800 -0.266 0.000 1.103 216 F CA 1.947 59.693 58.000 -0.423 0.000 1.228 216 F CB -1.038 37.863 39.000 -0.166 0.000 0.984 216 F HN 0.133 nan 8.300 nan 0.000 0.477 217 A N 0.242 123.172 122.820 0.184 0.000 1.902 217 A HA -0.146 4.160 4.320 -0.023 0.000 0.217 217 A C 2.334 179.926 177.584 0.014 0.000 1.181 217 A CA 1.786 53.919 52.037 0.161 0.000 0.623 217 A CB -1.187 17.858 19.000 0.075 0.000 0.818 217 A HN 0.486 nan 8.150 nan 0.000 0.443 218 L N -0.653 120.476 121.223 -0.157 0.000 2.012 218 L HA -0.209 4.117 4.340 -0.023 0.000 0.210 218 L C 2.500 179.193 176.870 -0.296 0.000 1.073 218 L CA 1.456 56.132 54.840 -0.273 0.000 0.748 218 L CB -0.374 41.495 42.059 -0.316 0.000 0.891 218 L HN 0.226 nan 8.230 nan 0.000 0.431 219 K N -0.650 119.502 120.400 -0.412 0.000 2.148 219 K HA -0.185 4.121 4.320 -0.023 0.000 0.204 219 K C 1.924 178.467 176.600 -0.094 0.000 1.050 219 K CA 1.284 57.383 56.287 -0.313 0.000 0.942 219 K CB -0.728 31.490 32.500 -0.471 0.000 0.724 219 K HN 0.326 nan 8.250 nan 0.000 0.446 220 Y N 1.846 122.056 120.300 -0.149 0.000 2.114 220 Y HA -0.147 4.392 4.550 -0.019 0.000 0.284 220 Y C 1.982 177.919 175.900 0.061 0.000 1.143 220 Y CA 1.369 59.490 58.100 0.034 0.000 1.135 220 Y CB -0.559 37.955 38.460 0.089 0.000 0.980 220 Y HN -0.112 nan 8.280 nan 0.000 0.499 221 L N 0.314 121.287 121.223 -0.417 0.000 2.042 221 L HA -0.217 4.109 4.340 -0.023 0.000 0.210 221 L C 2.328 179.006 176.870 -0.320 0.000 1.076 221 L CA 1.855 56.325 54.840 -0.616 0.000 0.749 221 L CB -0.790 40.850 42.059 -0.698 0.000 0.893 221 L HN 0.443 nan 8.230 nan 0.000 0.432 222 S N -0.828 114.747 115.700 -0.209 0.000 2.634 222 S HA 0.247 4.703 4.470 -0.023 0.000 0.221 222 S C 1.338 175.853 174.600 -0.142 0.000 0.952 222 S CA 0.172 58.303 58.200 -0.115 0.000 0.930 222 S CB 0.301 63.445 63.200 -0.093 0.000 0.780 222 S HN 0.538 nan 8.310 nan 0.000 0.498 223 G N 1.452 110.126 108.800 -0.210 0.000 2.176 223 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.252 223 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.252 223 G C -0.267 174.600 174.900 -0.056 0.000 1.024 223 G CA 0.057 45.000 45.100 -0.263 0.000 0.755 223 G HN 0.730 nan 8.290 nan 0.000 0.507 224 D N -0.081 120.331 120.400 0.019 0.000 2.533 224 D HA 0.301 4.927 4.640 -0.023 0.000 0.236 224 D C 0.055 176.424 176.300 0.115 0.000 1.137 224 D CA -0.685 53.360 54.000 0.076 0.000 0.867 224 D CB 0.820 41.679 40.800 0.097 0.000 1.170 224 D HN 0.130 nan 8.370 nan 0.000 0.474 225 P HA -0.187 nan 4.420 nan 0.000 0.216 225 P C 0.842 178.183 177.300 0.068 0.000 1.153 225 P CA 1.176 64.356 63.100 0.133 0.000 0.858 225 P CB 0.153 31.964 31.700 0.185 0.000 0.789 226 E N -1.631 118.522 120.200 -0.079 0.000 2.021 226 E HA -0.111 4.225 4.350 -0.023 0.000 0.189 226 E C 1.592 177.907 176.600 -0.474 0.000 0.980 226 E CA 0.917 57.060 56.400 -0.429 0.000 0.803 226 E CB -0.405 28.645 29.700 -1.084 0.000 0.766 226 E HN 0.085 nan 8.360 nan 0.000 0.449 227 F N -0.487 119.328 119.950 -0.225 0.000 2.335 227 F HA -0.004 4.511 4.527 -0.020 0.000 0.296 227 F C 2.154 177.875 175.800 -0.132 0.000 1.091 227 F CA 0.692 58.459 58.000 -0.388 0.000 1.399 227 F CB -0.605 38.007 39.000 -0.647 0.000 1.067 227 F HN 0.168 nan 8.300 nan 0.000 0.520 228 Y N 0.451 120.793 120.300 0.071 0.000 2.128 228 Y HA -0.289 4.247 4.550 -0.024 0.000 0.284 228 Y C 2.734 178.730 175.900 0.161 0.000 1.154 228 Y CA 1.665 59.853 58.100 0.147 0.000 1.149 228 Y CB -0.908 37.557 38.460 0.008 0.000 0.976 228 Y HN 0.049 nan 8.280 nan 0.000 0.505 229 S N -0.504 115.173 115.700 -0.037 0.000 2.368 229 S HA -0.247 4.209 4.470 -0.023 0.000 0.225 229 S C 2.056 176.604 174.600 -0.087 0.000 1.030 229 S CA 1.686 59.820 58.200 -0.111 0.000 0.999 229 S CB -0.528 62.662 63.200 -0.017 0.000 0.844 229 S HN 0.644 nan 8.310 nan 0.000 0.459 230 E N 0.482 120.660 120.200 -0.038 0.000 2.107 230 E HA 0.054 4.390 4.350 -0.023 0.000 0.191 230 E C 2.040 178.754 176.600 0.190 0.000 0.982 230 E CA 1.421 57.863 56.400 0.070 0.000 0.809 230 E CB -1.062 28.691 29.700 0.089 0.000 0.756 230 E HN 0.525 nan 8.360 nan 0.000 0.459 231 G N 0.104 109.038 108.800 0.224 0.000 2.418 231 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.217 231 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.217 231 G C 1.710 176.562 174.900 -0.080 0.000 1.158 231 G CA 1.009 46.205 45.100 0.159 0.000 0.771 231 G HN 0.252 nan 8.290 nan 0.000 0.545 232 V N 1.575 121.413 119.914 -0.126 0.000 2.343 232 V HA -0.111 3.995 4.120 -0.023 0.000 0.247 232 V C 3.397 179.450 176.094 -0.068 0.000 1.051 232 V CA 2.827 65.034 62.300 -0.154 0.000 1.036 232 V CB -0.917 30.737 31.823 -0.281 0.000 0.654 232 V HN 0.621 nan 8.190 nan 0.000 0.451 233 K N 0.243 120.623 120.400 -0.034 0.000 2.020 233 K HA -0.167 4.139 4.320 -0.023 0.000 0.212 233 K C 1.901 178.525 176.600 0.040 0.000 1.050 233 K CA 2.242 58.533 56.287 0.007 0.000 0.929 233 K CB -1.226 31.287 32.500 0.021 0.000 0.714 233 K HN 0.571 nan 8.250 nan 0.000 0.443 234 L N -0.873 120.392 121.223 0.071 0.000 2.633 234 L HA 0.132 4.459 4.340 -0.023 0.000 0.235 234 L C 1.813 178.840 176.870 0.261 0.000 1.163 234 L CA 0.727 55.644 54.840 0.129 0.000 0.859 234 L CB -0.345 41.793 42.059 0.132 0.000 0.973 234 L HN 0.735 nan 8.230 nan 0.000 0.451 235 G N -0.331 108.543 108.800 0.124 0.000 2.168 235 G HA2 -0.203 3.743 3.960 -0.023 0.000 0.197 235 G HA3 -0.203 3.743 3.960 -0.023 0.000 0.197 235 G C 0.134 174.895 174.900 -0.232 0.000 0.997 235 G CA -0.539 44.643 45.100 0.136 0.000 0.658 235 G HN 0.159 nan 8.290 nan 0.000 0.513 236 L N 1.297 122.213 121.223 -0.511 0.000 2.452 236 L HA 0.392 4.719 4.340 -0.023 0.000 0.267 236 L C -1.445 175.272 176.870 -0.254 0.000 1.188 236 L CA -1.819 52.595 54.840 -0.711 0.000 0.821 236 L CB 0.354 41.897 42.059 -0.861 0.000 1.102 236 L HN -0.066 nan 8.230 nan 0.000 0.470 237 P HA 0.065 nan 4.420 nan 0.000 0.269 237 P C -0.880 176.513 177.300 0.156 0.000 1.209 237 P CA -0.224 62.894 63.100 0.030 0.000 0.776 237 P CB 0.419 32.152 31.700 0.055 0.000 0.876 238 E N 1.095 121.372 120.200 0.128 0.000 2.390 238 E HA 0.245 4.581 4.350 -0.023 0.000 0.261 238 E C -0.376 176.367 176.600 0.239 0.000 1.076 238 E CA -0.269 56.262 56.400 0.218 0.000 0.905 238 E CB 0.339 30.136 29.700 0.161 0.000 0.984 238 E HN 0.340 nan 8.360 nan 0.000 0.427 239 L N 1.681 123.090 121.223 0.310 0.000 2.346 239 L HA 0.275 4.601 4.340 -0.023 0.000 0.276 239 L C 0.397 177.271 176.870 0.008 0.000 1.006 239 L CA -0.871 54.031 54.840 0.103 0.000 0.817 239 L CB 1.815 43.865 42.059 -0.015 0.000 1.272 239 L HN 0.581 nan 8.230 nan 0.000 0.421 240 S N 0.518 116.211 115.700 -0.010 0.000 2.587 240 S HA 0.077 4.533 4.470 -0.023 0.000 0.260 240 S C 0.817 175.360 174.600 -0.096 0.000 1.353 240 S CA -0.373 57.804 58.200 -0.038 0.000 0.995 240 S CB 0.798 63.978 63.200 -0.033 0.000 0.912 240 S HN 0.727 nan 8.310 nan 0.000 0.568 241 E N 0.867 121.014 120.200 -0.087 0.000 2.085 241 E HA -0.187 4.149 4.350 -0.023 0.000 0.194 241 E C 1.911 178.445 176.600 -0.109 0.000 0.994 241 E CA 1.648 57.984 56.400 -0.107 0.000 0.801 241 E CB -0.216 29.439 29.700 -0.075 0.000 0.743 241 E HN 0.761 nan 8.360 nan 0.000 0.453 242 E N 0.915 121.059 120.200 -0.094 0.000 2.110 242 E HA -0.165 4.171 4.350 -0.023 0.000 0.193 242 E C 1.817 178.328 176.600 -0.148 0.000 0.988 242 E CA 0.982 57.319 56.400 -0.105 0.000 0.804 242 E CB 0.017 29.665 29.700 -0.088 0.000 0.745 242 E HN 0.282 nan 8.360 nan 0.000 0.458 243 E N 0.153 120.266 120.200 -0.145 0.000 2.072 243 E HA -0.111 4.225 4.350 -0.023 0.000 0.191 243 E C 2.155 178.656 176.600 -0.166 0.000 0.985 243 E CA 0.704 56.986 56.400 -0.198 0.000 0.801 243 E CB -0.008 29.653 29.700 -0.066 0.000 0.750 243 E HN 0.126 nan 8.360 nan 0.000 0.452 244 R N 0.439 120.862 120.500 -0.129 0.000 2.075 244 R HA -0.076 4.250 4.340 -0.023 0.000 0.232 244 R C 2.430 178.666 176.300 -0.106 0.000 1.126 244 R CA 1.025 57.046 56.100 -0.132 0.000 0.963 244 R CB -0.274 29.853 30.300 -0.289 0.000 0.858 244 R HN 0.177 nan 8.270 nan 0.000 0.435 245 I N 0.024 120.521 120.570 -0.122 0.000 2.208 245 I HA -0.231 3.925 4.170 -0.023 0.000 0.245 245 I C 2.487 178.542 176.117 -0.103 0.000 1.097 245 I CA 1.597 62.838 61.300 -0.099 0.000 1.363 245 I CB -0.592 37.353 38.000 -0.093 0.000 1.051 245 I HN 0.354 nan 8.210 nan 0.000 0.413 246 G N -0.280 108.420 108.800 -0.166 0.000 2.402 246 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.216 246 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.216 246 G C 1.430 176.208 174.900 -0.204 0.000 1.162 246 G CA 0.492 45.463 45.100 -0.215 0.000 0.777 246 G HN 0.234 nan 8.290 nan 0.000 0.539 247 Y N 0.549 120.790 120.300 -0.099 0.000 2.181 247 Y HA -0.061 4.478 4.550 -0.018 0.000 0.288 247 Y C 2.878 178.708 175.900 -0.117 0.000 1.146 247 Y CA 1.345 59.376 58.100 -0.116 0.000 1.164 247 Y CB -0.499 37.868 38.460 -0.155 0.000 0.982 247 Y HN 0.131 nan 8.280 nan 0.000 0.515 248 R N 0.047 120.572 120.500 0.040 0.000 2.091 248 R HA -0.199 4.127 4.340 -0.023 0.000 0.238 248 R C 2.141 178.452 176.300 0.017 0.000 1.136 248 R CA 1.560 57.661 56.100 0.002 0.000 0.959 248 R CB -0.611 29.677 30.300 -0.019 0.000 0.856 248 R HN 0.345 nan 8.270 nan 0.000 0.437 249 L N 0.887 122.111 121.223 0.003 0.000 2.027 249 L HA -0.100 4.226 4.340 -0.023 0.000 0.206 249 L C 2.069 178.965 176.870 0.044 0.000 1.074 249 L CA 1.609 56.457 54.840 0.014 0.000 0.745 249 L CB -0.404 41.646 42.059 -0.015 0.000 0.898 249 L HN 0.257 nan 8.230 nan 0.000 0.433 250 L N -1.075 120.172 121.223 0.039 0.000 2.046 250 L HA -0.256 4.070 4.340 -0.023 0.000 0.208 250 L C 2.497 179.445 176.870 0.130 0.000 1.077 250 L CA 1.574 56.461 54.840 0.079 0.000 0.747 250 L CB -0.441 41.666 42.059 0.081 0.000 0.896 250 L HN 0.293 nan 8.230 nan 0.000 0.432 251 I N -0.409 120.192 120.570 0.052 0.000 2.202 251 I HA -0.263 3.894 4.170 -0.023 0.000 0.242 251 I C 2.796 179.029 176.117 0.194 0.000 1.091 251 I CA 1.126 62.425 61.300 -0.002 0.000 1.368 251 I CB -0.432 37.400 38.000 -0.281 0.000 1.058 251 I HN 0.184 nan 8.210 nan 0.000 0.410 252 A N 0.845 123.766 122.820 0.169 0.000 1.883 252 A HA -0.250 4.056 4.320 -0.023 0.000 0.217 252 A C 2.311 180.055 177.584 0.266 0.000 1.186 252 A CA 1.806 54.009 52.037 0.278 0.000 0.624 252 A CB -0.508 18.619 19.000 0.211 0.000 0.822 252 A HN 0.315 nan 8.150 nan 0.000 0.444 253 K N -1.075 119.433 120.400 0.181 0.000 2.057 253 K HA -0.182 4.124 4.320 -0.023 0.000 0.207 253 K C 2.354 179.056 176.600 0.169 0.000 1.049 253 K CA 1.628 58.004 56.287 0.148 0.000 0.931 253 K CB -0.146 32.417 32.500 0.104 0.000 0.714 253 K HN 0.340 nan 8.250 nan 0.000 0.440 254 R N 1.848 122.472 120.500 0.207 0.000 2.075 254 R HA -0.068 4.258 4.340 -0.023 0.000 0.232 254 R C 1.678 178.070 176.300 0.153 0.000 1.126 254 R CA 1.662 57.866 56.100 0.173 0.000 0.963 254 R CB -0.059 30.360 30.300 0.199 0.000 0.858 254 R HN 0.044 nan 8.270 nan 0.000 0.435 255 K N -0.195 120.321 120.400 0.194 0.000 2.057 255 K HA -0.092 4.215 4.320 -0.023 0.000 0.207 255 K C 2.228 178.960 176.600 0.221 0.000 1.049 255 K CA 1.634 57.997 56.287 0.127 0.000 0.931 255 K CB -0.129 32.331 32.500 -0.068 0.000 0.714 255 K HN 0.164 nan 8.250 nan 0.000 0.440 256 R N 0.825 121.492 120.500 0.278 0.000 2.081 256 R HA -0.173 4.153 4.340 -0.023 0.000 0.235 256 R C 2.354 178.744 176.300 0.148 0.000 1.131 256 R CA 1.441 57.682 56.100 0.234 0.000 0.960 256 R CB -0.232 30.175 30.300 0.179 0.000 0.856 256 R HN 0.396 nan 8.270 nan 0.000 0.436 257 E N 0.169 120.449 120.200 0.134 0.000 2.077 257 E HA -0.247 4.089 4.350 -0.023 0.000 0.193 257 E C 1.795 178.452 176.600 0.095 0.000 0.989 257 E CA 1.167 57.623 56.400 0.094 0.000 0.800 257 E CB -0.183 29.571 29.700 0.091 0.000 0.746 257 E HN 0.317 nan 8.360 nan 0.000 0.452 258 Y N 0.740 121.052 120.300 0.020 0.000 2.145 258 Y HA -0.227 4.311 4.550 -0.019 0.000 0.286 258 Y C 2.174 178.081 175.900 0.012 0.000 1.145 258 Y CA 1.644 59.750 58.100 0.010 0.000 1.148 258 Y CB -0.267 38.191 38.460 -0.003 0.000 0.981 258 Y HN -0.075 nan 8.280 nan 0.000 0.507 259 V N 0.496 120.496 119.914 0.143 0.000 2.343 259 V HA -0.305 3.801 4.120 -0.023 0.000 0.247 259 V C 2.106 178.168 176.094 -0.053 0.000 1.051 259 V CA 2.320 64.657 62.300 0.063 0.000 1.036 259 V CB -0.583 31.320 31.823 0.134 0.000 0.654 259 V HN 0.439 nan 8.190 nan 0.000 0.451 260 E N -0.012 120.165 120.200 -0.038 0.000 2.110 260 E HA -0.232 4.104 4.350 -0.023 0.000 0.193 260 E C 2.165 178.694 176.600 -0.118 0.000 0.988 260 E CA 1.247 57.604 56.400 -0.072 0.000 0.804 260 E CB -0.291 29.388 29.700 -0.035 0.000 0.745 260 E HN 0.647 nan 8.360 nan 0.000 0.458 261 N N 0.804 119.408 118.700 -0.161 0.000 2.188 261 N HA -0.129 4.597 4.740 -0.023 0.000 0.184 261 N C 1.940 177.247 175.510 -0.337 0.000 1.018 261 N CA 0.836 53.750 53.050 -0.226 0.000 0.858 261 N CB 0.238 38.575 38.487 -0.250 0.000 0.989 261 N HN -0.019 nan 8.380 nan 0.000 0.426 262 V N 1.079 120.753 119.914 -0.399 0.000 2.295 262 V HA -0.192 3.914 4.120 -0.023 0.000 0.246 262 V C 2.503 178.513 176.094 -0.141 0.000 1.049 262 V CA 1.223 63.295 62.300 -0.381 0.000 1.024 262 V CB -0.420 31.285 31.823 -0.196 0.000 0.648 262 V HN 0.140 nan 8.190 nan 0.000 0.447 263 V N 0.031 119.876 119.914 -0.116 0.000 2.343 263 V HA -0.295 3.812 4.120 -0.023 0.000 0.247 263 V C 2.428 178.534 176.094 0.020 0.000 1.051 263 V CA 2.358 64.591 62.300 -0.111 0.000 1.036 263 V CB -0.714 30.889 31.823 -0.366 0.000 0.654 263 V HN 0.599 nan 8.190 nan 0.000 0.451 264 K N -0.076 120.290 120.400 -0.056 0.000 2.074 264 K HA -0.243 4.063 4.320 -0.023 0.000 0.209 264 K C 2.099 178.700 176.600 0.001 0.000 1.048 264 K CA 1.858 58.128 56.287 -0.028 0.000 0.926 264 K CB -0.083 32.382 32.500 -0.060 0.000 0.713 264 K HN 0.412 nan 8.250 nan 0.000 0.444 265 E N -0.465 119.702 120.200 -0.056 0.000 2.158 265 E HA -0.067 4.269 4.350 -0.023 0.000 0.191 265 E C 1.644 178.272 176.600 0.046 0.000 0.982 265 E CA 1.093 57.473 56.400 -0.034 0.000 0.823 265 E CB 0.215 29.814 29.700 -0.169 0.000 0.766 265 E HN 0.459 nan 8.360 nan 0.000 0.468 266 A N -0.203 122.680 122.820 0.105 0.000 2.197 266 A HA 0.214 4.520 4.320 -0.023 0.000 0.210 266 A C 0.462 178.040 177.584 -0.010 0.000 1.180 266 A CA -0.184 51.907 52.037 0.090 0.000 0.846 266 A CB 0.204 19.265 19.000 0.101 0.000 0.884 266 A HN 0.029 nan 8.150 nan 0.000 0.487 267 F N -0.165 119.779 119.950 -0.011 0.000 2.444 267 F HA 0.673 5.186 4.527 -0.024 0.000 0.342 267 F C 0.486 176.280 175.800 -0.010 0.000 1.121 267 F CA -0.445 57.548 58.000 -0.012 0.000 0.997 267 F CB 1.858 40.841 39.000 -0.028 0.000 1.130 267 F HN 0.151 nan 8.300 nan 0.000 0.454 268 A N 0.000 122.889 122.820 0.115 0.000 2.254 268 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 268 A CA 0.000 52.081 52.037 0.074 0.000 0.836 268 A CB 0.000 19.025 19.000 0.041 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486