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 3a1v_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 YAQKNTXXHR 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 0.000 175.356 175.328 0.047 0.000 0.993 15 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 15 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 16 M N 2.931 122.442 119.600 -0.147 0.000 2.205 16 M HA 0.609 4.556 4.480 -0.888 0.000 0.344 16 M C -1.778 174.531 176.300 0.014 0.000 1.085 16 M CA -0.720 54.471 55.300 -0.181 0.000 1.001 16 M CB 1.466 33.985 32.600 -0.135 0.000 1.626 16 M HN 0.159 nan 8.290 nan 0.000 0.442 17 V N 5.307 125.211 119.914 -0.017 0.000 2.444 17 V HA 0.490 4.077 4.120 -0.888 0.000 0.294 17 V C -0.572 175.515 176.094 -0.013 0.000 1.022 17 V CA -0.869 61.432 62.300 0.001 0.000 0.850 17 V CB 1.766 33.579 31.823 -0.016 0.000 0.992 17 V HN 0.807 nan 8.190 nan 0.000 0.426 18 K N 3.574 123.994 120.400 0.034 0.000 2.234 18 K HA 0.730 4.517 4.320 -0.888 0.000 0.277 18 K C -1.248 175.417 176.600 0.108 0.000 1.038 18 K CA -0.314 56.017 56.287 0.074 0.000 0.888 18 K CB 1.475 34.040 32.500 0.107 0.000 1.091 18 K HN 0.522 nan 8.250 nan 0.000 0.467 19 V N 2.872 122.859 119.914 0.123 0.000 2.588 19 V HA 0.598 4.185 4.120 -0.888 0.000 0.304 19 V C -0.612 175.594 176.094 0.187 0.000 1.042 19 V CA -1.071 61.318 62.300 0.148 0.000 0.877 19 V CB 1.653 33.554 31.823 0.131 0.000 0.996 19 V HN 0.896 nan 8.190 nan 0.000 0.425 20 A N 5.326 128.272 122.820 0.211 0.000 2.304 20 A HA 0.847 4.634 4.320 -0.888 0.000 0.323 20 A C -0.713 176.966 177.584 0.157 0.000 1.195 20 A CA -0.534 51.621 52.037 0.196 0.000 0.826 20 A CB 0.666 19.851 19.000 0.308 0.000 1.184 20 A HN 0.828 nan 8.150 nan 0.000 0.496 21 L N 2.584 123.889 121.223 0.137 0.000 2.255 21 L HA 0.558 4.365 4.340 -0.888 0.000 0.289 21 L C 0.552 177.476 176.870 0.091 0.000 1.046 21 L CA -0.191 54.724 54.840 0.126 0.000 0.816 21 L CB 1.130 43.285 42.059 0.160 0.000 1.197 21 L HN 0.808 nan 8.230 nan 0.000 0.427 22 A N 2.853 125.724 122.820 0.086 0.000 2.337 22 A HA 0.998 4.785 4.320 -0.888 0.000 0.331 22 A C 0.040 177.652 177.584 0.048 0.000 1.137 22 A CA -0.145 51.932 52.037 0.066 0.000 0.807 22 A CB 1.782 20.829 19.000 0.079 0.000 1.250 22 A HN 0.764 nan 8.150 nan 0.000 0.468 23 G N -1.022 107.792 108.800 0.023 0.000 2.340 23 G HA2 0.442 3.869 3.960 -0.888 0.000 0.298 23 G HA3 0.442 3.869 3.960 -0.888 0.000 0.298 23 G C -0.535 174.330 174.900 -0.059 0.000 1.498 23 G CA -0.217 44.885 45.100 0.003 0.000 0.847 23 G HN 1.094 nan 8.290 nan 0.000 0.594 24 C N 0.562 119.804 119.300 -0.097 0.000 2.767 24 C HA 0.478 4.405 4.460 -0.888 0.000 0.353 24 C C -1.512 173.296 174.990 -0.304 0.000 1.376 24 C CA -0.351 58.491 59.018 -0.293 0.000 2.284 24 C CB 0.149 27.711 27.740 -0.296 0.000 2.535 24 C HN 0.600 nan 8.230 nan 0.000 0.745 25 P HA 0.266 nan 4.420 nan 0.000 0.274 25 P C 0.267 177.480 177.300 -0.145 0.000 1.231 25 P CA 1.110 64.049 63.100 -0.268 0.000 0.790 25 P CB 0.103 31.641 31.700 -0.270 0.000 0.951 26 N N -0.265 118.399 118.700 -0.060 0.000 2.727 26 N HA -0.133 4.074 4.740 -0.888 0.000 0.249 26 N C 0.289 175.797 175.510 -0.004 0.000 1.048 26 N CA 0.911 53.953 53.050 -0.013 0.000 0.714 26 N CB -2.447 36.051 38.487 0.019 0.000 0.959 26 N HN 0.476 nan 8.380 nan 0.000 0.544 27 V N -4.933 114.973 119.914 -0.013 0.000 3.346 27 V HA 0.757 4.344 4.120 -0.888 0.000 0.309 27 V C 1.713 177.814 176.094 0.011 0.000 1.457 27 V CA 0.884 63.187 62.300 0.005 0.000 1.069 27 V CB 0.152 31.978 31.823 0.006 0.000 0.944 27 V HN 2.252 nan 8.190 nan 0.000 0.449 28 G N 1.352 110.158 108.800 0.010 0.000 2.141 28 G HA2 -0.322 3.105 3.960 -0.888 0.000 0.231 28 G HA3 -0.322 3.105 3.960 -0.888 0.000 0.231 28 G C 0.770 175.688 174.900 0.030 0.000 0.984 28 G CA 0.601 45.712 45.100 0.018 0.000 0.660 28 G HN 0.626 nan 8.290 nan 0.000 0.525 29 K N -0.115 120.301 120.400 0.027 0.000 2.063 29 K HA -0.078 3.709 4.320 -0.888 0.000 0.208 29 K C 2.558 179.204 176.600 0.077 0.000 1.048 29 K CA 2.217 58.531 56.287 0.046 0.000 0.928 29 K CB -0.266 32.247 32.500 0.023 0.000 0.713 29 K HN 0.354 nan 8.250 nan 0.000 0.442 30 T N 0.149 114.734 114.554 0.051 0.000 2.777 30 T HA -0.077 3.740 4.350 -0.888 0.000 0.266 30 T C 1.952 176.725 174.700 0.122 0.000 1.040 30 T CA 1.496 63.639 62.100 0.073 0.000 1.141 30 T CB -0.203 68.678 68.868 0.023 0.000 0.868 30 T HN 0.211 nan 8.240 nan 0.000 0.444 31 S N 1.612 117.355 115.700 0.073 0.000 2.370 31 S HA -0.080 3.857 4.470 -0.888 0.000 0.226 31 S C 1.950 176.585 174.600 0.058 0.000 1.033 31 S CA 0.865 59.099 58.200 0.058 0.000 1.011 31 S CB -0.558 62.660 63.200 0.030 0.000 0.852 31 S HN 0.254 nan 8.310 nan 0.000 0.457 32 L N 0.973 122.234 121.223 0.062 0.000 2.046 32 L HA 0.013 3.820 4.340 -0.888 0.000 0.208 32 L C 1.929 178.829 176.870 0.051 0.000 1.077 32 L CA 1.561 56.424 54.840 0.038 0.000 0.747 32 L CB -0.814 41.269 42.059 0.041 0.000 0.896 32 L HN 0.295 nan 8.230 nan 0.000 0.432 33 F N 0.648 120.590 119.950 -0.013 0.000 2.043 33 F HA -0.324 3.670 4.527 -0.888 0.000 0.297 33 F C 2.299 178.091 175.800 -0.013 0.000 1.121 33 F CA 2.189 60.187 58.000 -0.003 0.000 1.199 33 F CB -0.448 38.556 39.000 0.007 0.000 0.968 33 F HN 0.249 nan 8.300 nan 0.000 0.478 34 N N 0.764 119.553 118.700 0.149 0.000 2.149 34 N HA -0.187 4.020 4.740 -0.888 0.000 0.188 34 N C 1.887 177.347 175.510 -0.082 0.000 1.019 34 N CA 1.510 54.579 53.050 0.032 0.000 0.857 34 N CB -0.895 37.646 38.487 0.089 0.000 0.997 34 N HN 0.467 nan 8.380 nan 0.000 0.426 35 A N 0.537 123.311 122.820 -0.077 0.000 1.968 35 A HA 0.035 3.822 4.320 -0.888 0.000 0.217 35 A C 2.303 179.779 177.584 -0.180 0.000 1.169 35 A CA 0.716 52.692 52.037 -0.102 0.000 0.638 35 A CB -0.435 18.519 19.000 -0.076 0.000 0.812 35 A HN 0.204 nan 8.150 nan 0.000 0.446 36 L N -0.624 120.443 121.223 -0.260 0.000 2.209 36 L HA -0.052 3.755 4.340 -0.888 0.000 0.207 36 L C 2.656 179.307 176.870 -0.365 0.000 1.094 36 L CA 1.643 56.233 54.840 -0.416 0.000 0.790 36 L CB -0.230 41.539 42.059 -0.483 0.000 0.932 36 L HN 0.613 nan 8.230 nan 0.000 0.447 37 T N -4.656 109.709 114.554 -0.316 0.000 2.990 37 T HA 0.358 4.175 4.350 -0.888 0.000 0.250 37 T C 1.376 175.987 174.700 -0.149 0.000 1.041 37 T CA 0.400 62.364 62.100 -0.226 0.000 1.010 37 T CB 0.567 69.173 68.868 -0.436 0.000 1.003 37 T HN 0.385 nan 8.240 nan 0.000 0.499 38 G N 2.201 110.917 108.800 -0.141 0.000 2.629 38 G HA2 -0.427 3.000 3.960 -0.888 0.000 0.313 38 G HA3 -0.427 3.000 3.960 -0.888 0.000 0.313 38 G C 1.184 176.045 174.900 -0.064 0.000 1.217 38 G CA 1.987 47.039 45.100 -0.081 0.000 0.994 38 G HN 1.188 nan 8.290 nan 0.000 0.549 39 T N -1.688 112.832 114.554 -0.055 0.000 3.065 39 T HA 0.529 4.346 4.350 -0.888 0.000 0.252 39 T C 1.494 176.138 174.700 -0.092 0.000 1.099 39 T CA 1.872 63.939 62.100 -0.055 0.000 1.063 39 T CB 0.002 68.845 68.868 -0.043 0.000 0.948 39 T HN 1.642 nan 8.240 nan 0.000 0.506 40 K N 1.912 122.254 120.400 -0.097 0.000 2.449 40 K HA 0.443 4.230 4.320 -0.888 0.000 0.237 40 K C 0.159 176.665 176.600 -0.156 0.000 1.265 40 K CA -0.534 55.675 56.287 -0.129 0.000 1.193 40 K CB -1.264 31.189 32.500 -0.077 0.000 1.515 40 K HN 0.920 nan 8.250 nan 0.000 0.259 41 Q N -1.634 118.043 119.800 -0.206 0.000 2.482 41 Q HA 0.651 4.458 4.340 -0.888 0.000 0.286 41 Q C -1.357 174.495 176.000 -0.247 0.000 1.007 41 Q CA -1.037 54.703 55.803 -0.105 0.000 0.801 41 Q CB 1.127 29.948 28.738 0.138 0.000 1.455 41 Q HN 0.339 nan 8.270 nan 0.000 0.398 42 Y N 0.065 120.423 120.300 0.096 0.000 2.409 42 Y HA 0.481 4.497 4.550 -0.889 0.000 0.343 42 Y C -0.063 175.836 175.900 -0.001 0.000 0.973 42 Y CA -1.314 56.805 58.100 0.031 0.000 1.064 42 Y CB 2.591 41.048 38.460 -0.004 0.000 1.207 42 Y HN 0.548 nan 8.280 nan 0.000 0.452 43 V N 1.236 121.255 119.914 0.174 0.000 2.125 43 V HA 0.686 4.273 4.120 -0.888 0.000 0.263 43 V C 0.329 176.425 176.094 0.004 0.000 1.365 43 V CA -0.387 61.941 62.300 0.047 0.000 1.276 43 V CB -1.018 30.828 31.823 0.038 0.000 1.350 43 V HN 0.802 nan 8.190 nan 0.000 0.487 44 A N 4.666 127.457 122.820 -0.048 0.000 3.204 44 A HA 0.858 4.645 4.320 -0.888 0.000 0.197 44 A C 0.276 177.776 177.584 -0.140 0.000 1.915 44 A CA 0.020 51.994 52.037 -0.106 0.000 0.878 44 A CB 0.404 19.312 19.000 -0.153 0.000 1.868 44 A HN 1.040 nan 8.150 nan 0.000 0.685 45 N N -3.501 115.092 118.700 -0.177 0.000 2.610 45 N HA 0.448 4.655 4.740 -0.888 0.000 0.264 45 N C -1.726 173.668 175.510 -0.194 0.000 1.348 45 N CA -0.724 52.243 53.050 -0.138 0.000 0.819 45 N CB 0.618 39.094 38.487 -0.020 0.000 1.521 45 N HN 0.593 nan 8.380 nan 0.000 0.497 46 W N 0.340 121.628 121.300 -0.020 0.000 2.238 46 W HA 0.361 4.494 4.660 -0.878 0.000 0.321 46 W C -2.101 174.419 176.519 0.001 0.000 1.293 46 W CA -1.435 55.907 57.345 -0.005 0.000 1.204 46 W CB 0.429 29.887 29.460 -0.004 0.000 1.167 46 W HN 0.380 nan 8.180 nan 0.000 0.553 47 P HA -0.043 nan 4.420 nan 0.000 0.255 47 P C 0.882 178.251 177.300 0.116 0.000 1.161 47 P CA 2.158 65.335 63.100 0.128 0.000 0.768 47 P CB 0.007 31.786 31.700 0.132 0.000 0.746 48 G N 1.512 110.357 108.800 0.076 0.000 2.199 48 G HA2 -0.191 3.236 3.960 -0.888 0.000 0.254 48 G HA3 -0.191 3.236 3.960 -0.888 0.000 0.254 48 G C 0.119 175.054 174.900 0.058 0.000 0.982 48 G CA 0.158 45.293 45.100 0.059 0.000 0.632 48 G HN 0.732 nan 8.290 nan 0.000 0.529 49 V N -2.861 117.102 119.914 0.082 0.000 3.126 49 V HA 0.910 4.497 4.120 -0.888 0.000 0.314 49 V C 1.204 177.344 176.094 0.077 0.000 1.138 49 V CA 0.661 63.005 62.300 0.073 0.000 1.034 49 V CB 1.410 33.279 31.823 0.077 0.000 1.075 49 V HN 0.875 nan 8.190 nan 0.000 0.442 50 T N -1.828 112.761 114.554 0.059 0.000 3.081 50 T HA 0.174 3.991 4.350 -0.888 0.000 0.250 50 T C 0.581 175.323 174.700 0.070 0.000 1.100 50 T CA 0.313 62.443 62.100 0.050 0.000 1.038 50 T CB -0.258 68.628 68.868 0.030 0.000 0.962 50 T HN 0.697 nan 8.240 nan 0.000 0.516 51 V N 2.817 122.795 119.914 0.107 0.000 2.557 51 V HA 0.071 3.658 4.120 -0.888 0.000 0.301 51 V C 0.788 177.006 176.094 0.206 0.000 1.026 51 V CA -0.414 61.974 62.300 0.147 0.000 1.137 51 V CB 0.054 31.971 31.823 0.156 0.000 0.917 51 V HN 0.559 nan 8.190 nan 0.000 0.484 52 E N 4.825 125.097 120.200 0.119 0.000 2.413 52 E HA 0.102 3.919 4.350 -0.888 0.000 0.263 52 E C -0.037 176.588 176.600 0.041 0.000 1.015 52 E CA -0.137 56.291 56.400 0.047 0.000 0.916 52 E CB 0.478 30.180 29.700 0.004 0.000 0.947 52 E HN 0.650 nan 8.360 nan 0.000 0.440 53 K N 4.316 124.606 120.400 -0.183 0.000 2.604 53 K HA 0.241 4.028 4.320 -0.888 0.000 0.247 53 K C -1.306 175.079 176.600 -0.358 0.000 0.956 53 K CA -0.630 55.389 56.287 -0.446 0.000 0.896 53 K CB 0.890 32.662 32.500 -1.214 0.000 1.131 53 K HN 0.265 nan 8.250 nan 0.000 0.440 54 K N 3.170 123.351 120.400 -0.364 0.000 2.248 54 K HA 0.190 3.977 4.320 -0.888 0.000 0.281 54 K C -0.966 175.438 176.600 -0.326 0.000 1.054 54 K CA -0.318 55.721 56.287 -0.413 0.000 0.903 54 K CB 1.247 33.263 32.500 -0.807 0.000 1.077 54 K HN 0.533 nan 8.250 nan 0.000 0.474 55 E N 1.147 121.354 120.200 0.011 0.000 2.266 55 E HA 0.629 4.446 4.350 -0.888 0.000 0.268 55 E C -0.320 176.507 176.600 0.378 0.000 0.879 55 E CA -1.177 55.334 56.400 0.185 0.000 0.762 55 E CB 2.155 31.886 29.700 0.051 0.000 1.199 55 E HN 0.612 nan 8.360 nan 0.000 0.422 56 G N 0.382 109.383 108.800 0.335 0.000 2.788 56 G HA2 0.633 4.060 3.960 -0.888 0.000 0.293 56 G HA3 0.633 4.060 3.960 -0.888 0.000 0.293 56 G C -1.394 173.516 174.900 0.018 0.000 1.392 56 G CA -0.565 44.597 45.100 0.103 0.000 0.810 56 G HN 0.331 nan 8.290 nan 0.000 0.508 57 V N -0.135 119.761 119.914 -0.029 0.000 3.012 57 V HA 0.813 4.400 4.120 -0.888 0.000 0.307 57 V C -1.233 174.884 176.094 0.039 0.000 1.166 57 V CA -0.614 61.655 62.300 -0.051 0.000 0.974 57 V CB 1.724 33.512 31.823 -0.059 0.000 1.040 57 V HN 1.130 nan 8.190 nan 0.000 0.428 58 F N 0.373 120.290 119.950 -0.055 0.000 2.654 58 F HA 0.866 4.859 4.527 -0.890 0.000 0.308 58 F C -0.426 175.386 175.800 0.021 0.000 1.108 58 F CA -0.736 57.244 58.000 -0.033 0.000 0.957 58 F CB 1.660 40.628 39.000 -0.054 0.000 1.309 58 F HN 0.489 nan 8.300 nan 0.000 0.446 59 T N 0.072 114.777 114.554 0.252 0.000 2.823 59 T HA 0.645 4.462 4.350 -0.888 0.000 0.279 59 T C -1.778 173.150 174.700 0.380 0.000 0.998 59 T CA -0.624 61.587 62.100 0.186 0.000 0.994 59 T CB 1.638 70.563 68.868 0.094 0.000 0.960 59 T HN 0.942 nan 8.240 nan 0.000 0.448 60 Y N 2.227 122.651 120.300 0.207 0.000 2.330 60 Y HA 0.354 4.372 4.550 -0.887 0.000 0.324 60 Y C -0.235 175.789 175.900 0.207 0.000 1.093 60 Y CA -0.931 57.297 58.100 0.214 0.000 1.103 60 Y CB 1.075 39.700 38.460 0.275 0.000 1.183 60 Y HN 0.818 nan 8.280 nan 0.000 0.433 61 K N 4.569 124.806 120.400 -0.271 0.000 3.148 61 K HA -0.202 3.585 4.320 -0.888 0.000 0.267 61 K C 0.764 177.389 176.600 0.043 0.000 0.996 61 K CA 1.147 57.338 56.287 -0.160 0.000 0.737 61 K CB -1.772 30.613 32.500 -0.192 0.000 1.308 61 K HN 1.573 nan 8.250 nan 0.000 0.470 62 G N -0.779 108.025 108.800 0.007 0.000 2.153 62 G HA2 -0.356 3.071 3.960 -0.888 0.000 0.252 62 G HA3 -0.356 3.071 3.960 -0.888 0.000 0.252 62 G C -0.275 174.553 174.900 -0.121 0.000 0.994 62 G CA 0.696 45.765 45.100 -0.052 0.000 0.698 62 G HN 0.434 nan 8.290 nan 0.000 0.521 63 Y N 0.101 120.411 120.300 0.015 0.000 2.393 63 Y HA 0.577 4.595 4.550 -0.888 0.000 0.341 63 Y C 0.737 176.587 175.900 -0.084 0.000 0.988 63 Y CA -0.426 57.669 58.100 -0.008 0.000 1.078 63 Y CB 2.147 40.640 38.460 0.054 0.000 1.203 63 Y HN 0.059 nan 8.280 nan 0.000 0.453 64 T N 5.492 120.031 114.554 -0.026 0.000 2.749 64 T HA 0.483 4.300 4.350 -0.888 0.000 0.287 64 T C -0.723 173.830 174.700 -0.244 0.000 0.970 64 T CA -0.327 61.669 62.100 -0.173 0.000 0.980 64 T CB 0.053 68.775 68.868 -0.243 0.000 0.924 64 T HN 0.237 nan 8.240 nan 0.000 0.456 65 I N 4.278 124.550 120.570 -0.497 0.000 2.382 65 I HA 0.301 3.938 4.170 -0.888 0.000 0.286 65 I C 0.124 175.979 176.117 -0.437 0.000 1.002 65 I CA -0.693 60.259 61.300 -0.578 0.000 1.135 65 I CB 1.333 38.656 38.000 -1.128 0.000 1.288 65 I HN 0.413 nan 8.210 nan 0.000 0.448 66 N N 6.444 125.031 118.700 -0.189 0.000 2.408 66 N HA 0.312 4.519 4.740 -0.888 0.000 0.257 66 N C -1.274 174.245 175.510 0.015 0.000 1.064 66 N CA -0.308 52.701 53.050 -0.068 0.000 0.952 66 N CB 0.700 39.180 38.487 -0.011 0.000 1.093 66 N HN 0.437 nan 8.380 nan 0.000 0.490 67 L N 5.001 126.268 121.223 0.074 0.000 2.287 67 L HA 0.582 4.389 4.340 -0.888 0.000 0.287 67 L C -1.170 175.874 176.870 0.290 0.000 1.022 67 L CA -0.549 54.406 54.840 0.192 0.000 0.814 67 L CB 0.827 43.014 42.059 0.213 0.000 1.217 67 L HN 0.458 nan 8.230 nan 0.000 0.420 68 I N 4.284 124.968 120.570 0.190 0.000 2.362 68 I HA 0.321 3.958 4.170 -0.888 0.000 0.289 68 I C -0.434 175.703 176.117 0.034 0.000 0.994 68 I CA -0.436 60.893 61.300 0.048 0.000 1.158 68 I CB 1.467 39.363 38.000 -0.173 0.000 1.315 68 I HN 0.491 nan 8.210 nan 0.000 0.451 69 D N 6.795 127.131 120.400 -0.106 0.000 2.295 69 D HA 0.391 4.497 4.640 -0.888 0.000 0.248 69 D C -0.600 175.675 176.300 -0.043 0.000 1.154 69 D CA -0.033 53.882 54.000 -0.142 0.000 0.857 69 D CB 0.713 41.215 40.800 -0.497 0.000 1.117 69 D HN 0.331 nan 8.370 nan 0.000 0.468 70 L N 4.631 125.874 121.223 0.032 0.000 2.379 70 L HA 0.455 4.261 4.340 -0.888 0.000 0.269 70 L C -1.852 175.049 176.870 0.052 0.000 1.084 70 L CA -2.145 52.753 54.840 0.097 0.000 0.802 70 L CB 0.946 43.040 42.059 0.059 0.000 1.175 70 L HN 0.315 nan 8.230 nan 0.000 0.448 71 P HA -0.011 nan 4.420 nan 0.000 0.266 71 P C -0.081 177.198 177.300 -0.035 0.000 1.195 71 P CA -0.103 62.996 63.100 -0.000 0.000 0.768 71 P CB 0.376 32.050 31.700 -0.045 0.000 0.838 72 G N 2.046 110.812 108.800 -0.057 0.000 2.340 72 G HA2 0.435 3.862 3.960 -0.888 0.000 0.245 72 G HA3 0.435 3.862 3.960 -0.888 0.000 0.245 72 G C -0.425 174.397 174.900 -0.131 0.000 1.294 72 G CA -0.022 45.014 45.100 -0.107 0.000 0.896 72 G HN 0.574 nan 8.290 nan 0.000 0.522 73 T N -0.199 114.263 114.554 -0.153 0.000 2.971 73 T HA 0.313 4.130 4.350 -0.888 0.000 0.304 73 T C 0.198 174.823 174.700 -0.126 0.000 1.038 73 T CA -0.728 61.310 62.100 -0.104 0.000 1.007 73 T CB 1.258 70.121 68.868 -0.009 0.000 1.055 73 T HN 0.349 nan 8.240 nan 0.000 0.451 74 Y N 1.543 121.865 120.300 0.037 0.000 2.516 74 Y HA 0.416 4.429 4.550 -0.895 0.000 0.291 74 Y C 1.629 177.582 175.900 0.089 0.000 1.131 74 Y CA 0.521 58.645 58.100 0.041 0.000 1.281 74 Y CB 0.359 38.819 38.460 -0.001 0.000 1.013 74 Y HN 0.836 nan 8.280 nan 0.000 0.554 75 S N -1.351 114.481 115.700 0.220 0.000 2.611 75 S HA 0.481 4.418 4.470 -0.888 0.000 0.268 75 S C -1.656 173.039 174.600 0.159 0.000 1.156 75 S CA -0.797 57.537 58.200 0.223 0.000 0.817 75 S CB 0.295 63.636 63.200 0.234 0.000 1.122 75 S HN 0.001 nan 8.310 nan 0.000 0.466 76 L N 3.087 124.408 121.223 0.163 0.000 2.719 76 L HA 0.471 4.278 4.340 -0.888 0.000 0.236 76 L C 1.090 178.060 176.870 0.167 0.000 1.221 76 L CA -0.500 54.433 54.840 0.154 0.000 1.048 76 L CB 0.141 42.299 42.059 0.164 0.000 1.364 76 L HN 0.773 nan 8.230 nan 0.000 0.447 77 G N -0.675 108.215 108.800 0.149 0.000 2.582 77 G HA2 0.074 3.501 3.960 -0.888 0.000 0.232 77 G HA3 0.074 3.501 3.960 -0.888 0.000 0.232 77 G C -0.924 174.133 174.900 0.262 0.000 1.458 77 G CA 0.051 45.248 45.100 0.162 0.000 1.062 77 G HN 0.336 nan 8.290 nan 0.000 0.566 78 Y N -0.481 119.851 120.300 0.053 0.000 2.810 78 Y HA 0.392 4.408 4.550 -0.890 0.000 0.272 78 Y C 1.118 177.035 175.900 0.028 0.000 0.938 78 Y CA -0.496 57.632 58.100 0.047 0.000 1.129 78 Y CB 0.770 39.272 38.460 0.070 0.000 1.192 78 Y HN 0.337 nan 8.280 nan 0.000 0.630 79 S N -1.211 114.463 115.700 -0.044 0.000 3.039 79 S HA 0.075 4.011 4.470 -0.888 0.000 0.251 79 S C 0.534 175.070 174.600 -0.106 0.000 1.064 79 S CA 0.406 58.574 58.200 -0.055 0.000 0.822 79 S CB 0.039 63.239 63.200 -0.000 0.000 0.802 79 S HN 0.427 nan 8.310 nan 0.000 0.519 80 S N 1.860 117.507 115.700 -0.088 0.000 2.580 80 S HA 0.331 4.268 4.470 -0.888 0.000 0.274 80 S C 1.015 175.531 174.600 -0.140 0.000 1.329 80 S CA -0.591 57.558 58.200 -0.085 0.000 1.036 80 S CB 0.711 63.886 63.200 -0.041 0.000 0.919 80 S HN 0.190 nan 8.310 nan 0.000 0.515 81 I N 1.473 121.970 120.570 -0.122 0.000 2.264 81 I HA -0.137 3.500 4.170 -0.888 0.000 0.248 81 I C 1.550 177.567 176.117 -0.168 0.000 1.111 81 I CA 1.751 62.961 61.300 -0.150 0.000 1.382 81 I CB -0.676 37.265 38.000 -0.099 0.000 1.060 81 I HN 0.761 nan 8.210 nan 0.000 0.418 82 D N 0.620 120.948 120.400 -0.120 0.000 2.084 82 D HA -0.195 3.912 4.640 -0.888 0.000 0.194 82 D C 2.135 178.358 176.300 -0.128 0.000 0.990 82 D CA 1.635 55.563 54.000 -0.119 0.000 0.826 82 D CB -0.272 40.488 40.800 -0.066 0.000 0.971 82 D HN 0.533 nan 8.370 nan 0.000 0.453 83 E N 0.636 120.781 120.200 -0.092 0.000 2.077 83 E HA -0.147 3.670 4.350 -0.888 0.000 0.193 83 E C 2.072 178.627 176.600 -0.075 0.000 0.989 83 E CA 0.806 57.177 56.400 -0.049 0.000 0.800 83 E CB -0.001 29.698 29.700 -0.002 0.000 0.746 83 E HN 0.276 nan 8.360 nan 0.000 0.452 84 K N 0.663 120.932 120.400 -0.219 0.000 2.057 84 K HA -0.118 3.669 4.320 -0.888 0.000 0.207 84 K C 2.174 178.665 176.600 -0.181 0.000 1.049 84 K CA 1.097 57.163 56.287 -0.368 0.000 0.931 84 K CB -0.121 31.911 32.500 -0.780 0.000 0.714 84 K HN 0.109 nan 8.250 nan 0.000 0.440 85 I N 1.038 121.440 120.570 -0.280 0.000 2.142 85 I HA -0.287 3.350 4.170 -0.888 0.000 0.240 85 I C 2.577 178.467 176.117 -0.379 0.000 1.078 85 I CA 1.189 62.219 61.300 -0.451 0.000 1.343 85 I CB -0.469 37.086 38.000 -0.742 0.000 1.046 85 I HN 0.177 nan 8.210 nan 0.000 0.405 86 A N 0.632 123.306 122.820 -0.244 0.000 1.883 86 A HA -0.266 3.521 4.320 -0.888 0.000 0.217 86 A C 2.443 180.046 177.584 0.031 0.000 1.186 86 A CA 1.917 53.897 52.037 -0.095 0.000 0.624 86 A CB -0.693 18.283 19.000 -0.040 0.000 0.822 86 A HN 0.334 nan 8.150 nan 0.000 0.444 87 R N -0.744 119.797 120.500 0.067 0.000 2.092 87 R HA -0.131 3.676 4.340 -0.888 0.000 0.231 87 R C 1.500 177.891 176.300 0.152 0.000 1.119 87 R CA 1.478 57.667 56.100 0.148 0.000 0.970 87 R CB -0.275 30.169 30.300 0.240 0.000 0.864 87 R HN 0.460 nan 8.270 nan 0.000 0.440 88 D N -0.457 120.029 120.400 0.144 0.000 2.104 88 D HA -0.221 3.886 4.640 -0.888 0.000 0.194 88 D C 1.523 177.879 176.300 0.093 0.000 0.994 88 D CA 1.248 55.320 54.000 0.120 0.000 0.830 88 D CB -0.356 40.502 40.800 0.096 0.000 0.959 88 D HN 0.268 nan 8.370 nan 0.000 0.452 89 Y N 0.997 121.283 120.300 -0.023 0.000 2.181 89 Y HA -0.124 3.890 4.550 -0.892 0.000 0.288 89 Y C 2.236 178.175 175.900 0.065 0.000 1.146 89 Y CA 1.189 59.317 58.100 0.047 0.000 1.164 89 Y CB -0.219 38.293 38.460 0.085 0.000 0.982 89 Y HN -0.075 nan 8.280 nan 0.000 0.515 90 L N -0.811 120.514 121.223 0.170 0.000 2.056 90 L HA -0.239 3.568 4.340 -0.888 0.000 0.207 90 L C 2.259 179.125 176.870 -0.007 0.000 1.078 90 L CA 1.268 56.161 54.840 0.089 0.000 0.749 90 L CB -0.506 41.610 42.059 0.096 0.000 0.901 90 L HN 0.273 nan 8.230 nan 0.000 0.433 91 L N -0.803 120.428 121.223 0.014 0.000 2.102 91 L HA -0.085 3.722 4.340 -0.888 0.000 0.202 91 L C 1.714 178.575 176.870 -0.015 0.000 1.076 91 L CA 1.106 55.953 54.840 0.011 0.000 0.761 91 L CB -0.093 42.017 42.059 0.086 0.000 0.921 91 L HN 0.137 nan 8.230 nan 0.000 0.444 92 K N -0.105 120.280 120.400 -0.026 0.000 2.399 92 K HA 0.222 4.008 4.320 -0.888 0.000 0.204 92 K C 0.670 177.209 176.600 -0.102 0.000 1.023 92 K CA -0.219 56.045 56.287 -0.038 0.000 1.127 92 K CB 0.833 33.330 32.500 -0.004 0.000 0.856 92 K HN 0.190 nan 8.250 nan 0.000 0.514 93 G N 0.383 109.047 108.800 -0.227 0.000 2.641 93 G HA2 0.012 3.438 3.960 -0.888 0.000 0.239 93 G HA3 0.012 3.438 3.960 -0.888 0.000 0.239 93 G C -0.319 174.351 174.900 -0.383 0.000 1.402 93 G CA -0.222 44.584 45.100 -0.490 0.000 1.046 93 G HN -0.003 nan 8.290 nan 0.000 0.565 94 D N -1.250 118.846 120.400 -0.508 0.000 2.449 94 D HA 0.298 4.405 4.640 -0.888 0.000 0.210 94 D C 1.492 177.753 176.300 -0.065 0.000 1.094 94 D CA 0.099 53.998 54.000 -0.168 0.000 0.846 94 D CB 0.278 41.063 40.800 -0.026 0.000 1.003 94 D HN 0.503 nan 8.370 nan 0.000 0.504 95 A N 0.802 123.575 122.820 -0.078 0.000 2.531 95 A HA 0.033 3.820 4.320 -0.888 0.000 0.236 95 A C 0.995 178.612 177.584 0.055 0.000 1.062 95 A CA 0.293 52.395 52.037 0.107 0.000 0.760 95 A CB 0.293 19.435 19.000 0.237 0.000 0.995 95 A HN 0.076 nan 8.150 nan 0.000 0.501 96 D N 0.103 120.545 120.400 0.070 0.000 2.240 96 D HA 0.178 4.285 4.640 -0.888 0.000 0.206 96 D C 0.351 176.676 176.300 0.042 0.000 0.963 96 D CA 1.424 55.448 54.000 0.040 0.000 0.863 96 D CB -0.023 40.798 40.800 0.036 0.000 0.973 96 D HN 0.560 nan 8.370 nan 0.000 0.501 97 L N -2.909 118.361 121.223 0.079 0.000 2.720 97 L HA 0.558 4.365 4.340 -0.888 0.000 0.261 97 L C -1.125 175.823 176.870 0.130 0.000 1.046 97 L CA -1.225 53.675 54.840 0.100 0.000 0.886 97 L CB 1.776 43.908 42.059 0.121 0.000 1.493 97 L HN -0.375 nan 8.230 nan 0.000 0.407 98 V N 1.521 121.514 119.914 0.131 0.000 2.555 98 V HA 0.569 4.156 4.120 -0.888 0.000 0.302 98 V C -0.177 175.987 176.094 0.117 0.000 1.038 98 V CA -0.353 62.026 62.300 0.131 0.000 0.887 98 V CB 1.740 33.633 31.823 0.115 0.000 0.991 98 V HN 0.662 nan 8.190 nan 0.000 0.434 99 I N 5.194 125.831 120.570 0.111 0.000 2.328 99 I HA 0.282 3.919 4.170 -0.888 0.000 0.287 99 I C -0.401 175.764 176.117 0.081 0.000 1.012 99 I CA -0.481 60.872 61.300 0.088 0.000 1.195 99 I CB 1.325 39.377 38.000 0.087 0.000 1.350 99 I HN 0.318 nan 8.210 nan 0.000 0.464 100 L N 8.665 129.929 121.223 0.069 0.000 2.342 100 L HA 0.319 4.126 4.340 -0.888 0.000 0.285 100 L C -0.298 176.610 176.870 0.063 0.000 1.095 100 L CA -0.087 54.794 54.840 0.068 0.000 0.843 100 L CB 1.144 43.244 42.059 0.068 0.000 1.201 100 L HN 0.258 nan 8.230 nan 0.000 0.445 101 V N 5.824 125.775 119.914 0.061 0.000 2.408 101 V HA 0.483 4.070 4.120 -0.888 0.000 0.267 101 V C 0.686 176.813 176.094 0.055 0.000 1.047 101 V CA -0.468 61.866 62.300 0.056 0.000 0.937 101 V CB 0.915 32.768 31.823 0.051 0.000 0.999 101 V HN 0.914 nan 8.190 nan 0.000 0.472 102 A N 3.702 126.561 122.820 0.065 0.000 2.350 102 A HA 0.618 4.405 4.320 -0.888 0.000 0.324 102 A C -0.446 177.176 177.584 0.064 0.000 1.118 102 A CA -0.641 51.440 52.037 0.073 0.000 0.783 102 A CB 1.165 20.226 19.000 0.101 0.000 1.236 102 A HN 0.736 nan 8.150 nan 0.000 0.457 103 D N 1.773 122.205 120.400 0.055 0.000 2.338 103 D HA 0.193 4.300 4.640 -0.888 0.000 0.255 103 D C 1.452 177.786 176.300 0.057 0.000 1.237 103 D CA 0.714 54.739 54.000 0.043 0.000 0.883 103 D CB 0.896 41.717 40.800 0.034 0.000 1.087 103 D HN 0.435 nan 8.370 nan 0.000 0.485 104 S N 2.114 117.843 115.700 0.048 0.000 2.453 104 S HA -0.104 3.833 4.470 -0.888 0.000 0.231 104 S C 1.780 176.448 174.600 0.113 0.000 1.005 104 S CA 0.486 58.734 58.200 0.081 0.000 0.949 104 S CB -0.058 63.111 63.200 -0.052 0.000 0.774 104 S HN 0.338 nan 8.310 nan 0.000 0.510 105 V N 2.002 121.944 119.914 0.046 0.000 2.446 105 V HA 0.107 3.694 4.120 -0.888 0.000 0.244 105 V C 0.377 176.474 176.094 0.004 0.000 1.039 105 V CA 0.904 63.224 62.300 0.034 0.000 1.045 105 V CB -0.608 31.221 31.823 0.009 0.000 0.681 105 V HN 0.518 nan 8.190 nan 0.000 0.459 106 N N 0.829 119.526 118.700 -0.006 0.000 2.804 106 N HA 0.259 4.466 4.740 -0.888 0.000 0.251 106 N C -2.240 173.249 175.510 -0.034 0.000 1.250 106 N CA -0.950 52.078 53.050 -0.037 0.000 0.820 106 N CB 1.624 40.103 38.487 -0.014 0.000 1.156 106 N HN 0.279 nan 8.380 nan 0.000 0.512 107 P HA 0.074 nan 4.420 nan 0.000 0.235 107 P C 0.810 178.089 177.300 -0.035 0.000 1.177 107 P CA 0.564 63.634 63.100 -0.051 0.000 0.785 107 P CB 0.950 32.582 31.700 -0.114 0.000 0.885 108 E N 1.028 121.184 120.200 -0.074 0.000 2.048 108 E HA -0.231 3.586 4.350 -0.888 0.000 0.202 108 E C 2.281 178.923 176.600 0.071 0.000 1.021 108 E CA 1.805 58.193 56.400 -0.021 0.000 0.825 108 E CB -0.907 28.766 29.700 -0.045 0.000 0.756 108 E HN 0.379 nan 8.360 nan 0.000 0.454 109 Q N -0.305 119.539 119.800 0.074 0.000 2.167 109 Q HA -0.068 3.739 4.340 -0.888 0.000 0.202 109 Q C 2.275 178.390 176.000 0.191 0.000 0.970 109 Q CA 1.350 57.237 55.803 0.139 0.000 0.855 109 Q CB 0.031 28.878 28.738 0.182 0.000 0.911 109 Q HN 0.132 nan 8.270 nan 0.000 0.438 110 S N 0.855 116.638 115.700 0.138 0.000 2.368 110 S HA -0.057 3.880 4.470 -0.888 0.000 0.224 110 S C 1.921 176.608 174.600 0.145 0.000 1.029 110 S CA 0.816 59.091 58.200 0.125 0.000 0.988 110 S CB -0.140 63.115 63.200 0.091 0.000 0.838 110 S HN 0.286 nan 8.310 nan 0.000 0.462 111 L N -0.165 121.145 121.223 0.144 0.000 2.141 111 L HA -0.113 3.694 4.340 -0.888 0.000 0.209 111 L C 2.329 179.308 176.870 0.182 0.000 1.094 111 L CA 1.381 56.313 54.840 0.153 0.000 0.763 111 L CB -0.610 41.533 42.059 0.139 0.000 0.908 111 L HN 0.324 nan 8.230 nan 0.000 0.437 112 Y N 0.703 121.059 120.300 0.094 0.000 2.145 112 Y HA -0.301 3.717 4.550 -0.887 0.000 0.286 112 Y C 2.426 178.382 175.900 0.094 0.000 1.145 112 Y CA 1.625 59.783 58.100 0.097 0.000 1.148 112 Y CB -0.094 38.419 38.460 0.088 0.000 0.981 112 Y HN 0.026 nan 8.280 nan 0.000 0.507 113 L N -0.178 121.211 121.223 0.278 0.000 2.046 113 L HA -0.165 3.642 4.340 -0.888 0.000 0.208 113 L C 2.288 179.205 176.870 0.079 0.000 1.077 113 L CA 1.625 56.572 54.840 0.177 0.000 0.747 113 L CB -1.146 41.015 42.059 0.170 0.000 0.896 113 L HN 0.438 nan 8.230 nan 0.000 0.432 114 L N -0.793 120.479 121.223 0.081 0.000 2.043 114 L HA -0.233 3.574 4.340 -0.888 0.000 0.212 114 L C 2.290 179.173 176.870 0.020 0.000 1.075 114 L CA 1.920 56.797 54.840 0.060 0.000 0.752 114 L CB -0.657 41.452 42.059 0.083 0.000 0.891 114 L HN 0.299 nan 8.230 nan 0.000 0.432 115 L N -0.693 120.516 121.223 -0.023 0.000 2.042 115 L HA -0.211 3.596 4.340 -0.888 0.000 0.210 115 L C 2.583 179.416 176.870 -0.061 0.000 1.076 115 L CA 1.574 56.364 54.840 -0.082 0.000 0.749 115 L CB -0.869 41.086 42.059 -0.174 0.000 0.893 115 L HN 0.383 nan 8.230 nan 0.000 0.432 116 E N 0.414 120.577 120.200 -0.063 0.000 2.085 116 E HA -0.220 3.597 4.350 -0.888 0.000 0.194 116 E C 2.264 178.892 176.600 0.047 0.000 0.994 116 E CA 1.328 57.743 56.400 0.025 0.000 0.801 116 E CB -0.139 29.587 29.700 0.043 0.000 0.743 116 E HN 0.568 nan 8.360 nan 0.000 0.453 117 I N 0.984 121.562 120.570 0.013 0.000 2.353 117 I HA -0.210 3.427 4.170 -0.888 0.000 0.248 117 I C 2.389 178.488 176.117 -0.029 0.000 1.119 117 I CA 0.627 61.918 61.300 -0.016 0.000 1.417 117 I CB -0.160 37.852 38.000 0.020 0.000 1.078 117 I HN 0.076 nan 8.210 nan 0.000 0.421 118 L N 0.477 121.697 121.223 -0.005 0.000 2.083 118 L HA -0.199 3.608 4.340 -0.888 0.000 0.209 118 L C 2.264 179.129 176.870 -0.008 0.000 1.083 118 L CA 1.454 56.294 54.840 -0.001 0.000 0.752 118 L CB -0.524 41.534 42.059 -0.001 0.000 0.899 118 L HN 0.273 nan 8.230 nan 0.000 0.433 119 E N -0.355 119.850 120.200 0.008 0.000 2.347 119 E HA -0.153 3.664 4.350 -0.888 0.000 0.196 119 E C 2.099 178.689 176.600 -0.017 0.000 1.008 119 E CA 0.693 57.132 56.400 0.065 0.000 0.852 119 E CB 0.009 29.820 29.700 0.186 0.000 0.783 119 E HN 0.536 nan 8.360 nan 0.000 0.505 120 M N -0.059 119.415 119.600 -0.211 0.000 2.562 120 M HA -0.029 3.918 4.480 -0.888 0.000 0.257 120 M C -0.153 176.054 176.300 -0.154 0.000 1.099 120 M CA 0.690 55.757 55.300 -0.389 0.000 1.099 120 M CB 0.168 32.507 32.600 -0.435 0.000 1.427 120 M HN -0.057 nan 8.290 nan 0.000 0.489 121 E N 0.927 121.086 120.200 -0.069 0.000 2.389 121 E HA -0.152 3.665 4.350 -0.888 0.000 0.243 121 E C -0.710 175.876 176.600 -0.022 0.000 1.154 121 E CA 0.304 56.689 56.400 -0.024 0.000 0.723 121 E CB -0.970 28.724 29.700 -0.009 0.000 1.261 121 E HN 0.323 nan 8.360 nan 0.000 0.390 122 K N 0.861 121.248 120.400 -0.021 0.000 2.087 122 K HA 0.340 4.127 4.320 -0.888 0.000 0.255 122 K C 0.452 177.076 176.600 0.040 0.000 0.988 122 K CA -0.605 55.683 56.287 0.001 0.000 0.915 122 K CB 0.738 33.240 32.500 0.003 0.000 1.043 122 K HN -0.004 nan 8.250 nan 0.000 0.457 123 K N 1.560 121.989 120.400 0.049 0.000 2.412 123 K HA 0.157 3.944 4.320 -0.888 0.000 0.284 123 K C -0.406 176.308 176.600 0.190 0.000 1.046 123 K CA -0.074 56.281 56.287 0.114 0.000 0.999 123 K CB 0.383 32.896 32.500 0.022 0.000 0.941 123 K HN 0.215 nan 8.250 nan 0.000 0.474 124 V N 5.428 125.488 119.914 0.243 0.000 2.735 124 V HA 0.486 4.073 4.120 -0.888 0.000 0.310 124 V C -0.070 176.079 176.094 0.091 0.000 1.061 124 V CA -0.931 61.461 62.300 0.153 0.000 0.913 124 V CB 1.991 33.870 31.823 0.093 0.000 1.005 124 V HN 0.584 nan 8.190 nan 0.000 0.428 125 I N 4.211 124.803 120.570 0.038 0.000 2.433 125 I HA 0.404 4.041 4.170 -0.888 0.000 0.292 125 I C -0.906 175.202 176.117 -0.015 0.000 1.001 125 I CA -0.799 60.463 61.300 -0.063 0.000 1.119 125 I CB 1.995 39.953 38.000 -0.070 0.000 1.289 125 I HN 0.428 nan 8.210 nan 0.000 0.438 126 L N 7.099 128.305 121.223 -0.029 0.000 2.261 126 L HA 0.602 4.409 4.340 -0.888 0.000 0.289 126 L C 0.041 176.919 176.870 0.013 0.000 1.059 126 L CA -0.007 54.842 54.840 0.014 0.000 0.816 126 L CB 0.811 42.890 42.059 0.034 0.000 1.191 126 L HN 0.663 nan 8.230 nan 0.000 0.431 127 A N 7.188 130.030 122.820 0.036 0.000 2.280 127 A HA 0.558 4.345 4.320 -0.888 0.000 0.320 127 A C -0.186 177.449 177.584 0.085 0.000 1.366 127 A CA -0.641 51.424 52.037 0.046 0.000 0.938 127 A CB 0.058 19.075 19.000 0.030 0.000 1.157 127 A HN 0.660 nan 8.150 nan 0.000 0.536 128 M N 2.934 122.621 119.600 0.146 0.000 2.193 128 M HA 0.182 4.129 4.480 -0.888 0.000 0.342 128 M C 0.603 176.957 176.300 0.089 0.000 1.413 128 M CA 0.450 55.841 55.300 0.151 0.000 1.191 128 M CB -0.183 32.570 32.600 0.255 0.000 1.633 128 M HN 0.674 nan 8.290 nan 0.000 0.458 129 T N 2.133 116.715 114.554 0.046 0.000 2.910 129 T HA 0.646 4.463 4.350 -0.888 0.000 0.279 129 T C 0.578 175.271 174.700 -0.010 0.000 0.989 129 T CA 0.491 62.602 62.100 0.019 0.000 0.968 129 T CB 0.866 69.746 68.868 0.021 0.000 1.135 129 T HN 0.783 nan 8.240 nan 0.000 0.562 130 A N 1.125 123.935 122.820 -0.016 0.000 2.822 130 A HA -0.158 3.629 4.320 -0.888 0.000 0.287 130 A C 1.190 178.738 177.584 -0.058 0.000 1.479 130 A CA 0.979 53.000 52.037 -0.026 0.000 0.779 130 A CB -2.345 16.646 19.000 -0.014 0.000 1.022 130 A HN 0.769 nan 8.150 nan 0.000 0.532 131 I N 0.863 121.382 120.570 -0.085 0.000 2.614 131 I HA -0.148 3.489 4.170 -0.888 0.000 0.258 131 I C 2.047 178.092 176.117 -0.121 0.000 1.189 131 I CA 2.069 63.270 61.300 -0.165 0.000 1.462 131 I CB -0.256 37.618 38.000 -0.210 0.000 1.092 131 I HN 0.624 nan 8.210 nan 0.000 0.442 132 D N 0.362 120.721 120.400 -0.069 0.000 2.183 132 D HA -0.166 3.941 4.640 -0.888 0.000 0.203 132 D C 1.877 178.149 176.300 -0.047 0.000 0.969 132 D CA 1.426 55.396 54.000 -0.050 0.000 0.842 132 D CB -0.495 40.287 40.800 -0.031 0.000 0.957 132 D HN 0.474 nan 8.370 nan 0.000 0.484 133 E N 1.348 121.521 120.200 -0.045 0.000 2.107 133 E HA 0.149 3.966 4.350 -0.888 0.000 0.191 133 E C 2.233 178.808 176.600 -0.041 0.000 0.982 133 E CA 1.283 57.662 56.400 -0.034 0.000 0.809 133 E CB -0.830 28.856 29.700 -0.024 0.000 0.756 133 E HN 0.480 nan 8.360 nan 0.000 0.459 134 A N 0.996 123.777 122.820 -0.065 0.000 1.898 134 A HA -0.149 3.638 4.320 -0.888 0.000 0.216 134 A C 2.313 179.850 177.584 -0.078 0.000 1.181 134 A CA 1.864 53.856 52.037 -0.075 0.000 0.620 134 A CB -0.237 18.682 19.000 -0.135 0.000 0.819 134 A HN 0.422 nan 8.150 nan 0.000 0.442 135 K N -0.239 120.109 120.400 -0.088 0.000 2.057 135 K HA -0.138 3.649 4.320 -0.888 0.000 0.207 135 K C 2.511 179.087 176.600 -0.041 0.000 1.049 135 K CA 1.888 58.134 56.287 -0.067 0.000 0.931 135 K CB -0.250 32.215 32.500 -0.060 0.000 0.714 135 K HN 0.459 nan 8.250 nan 0.000 0.440 136 K N 0.832 121.211 120.400 -0.034 0.000 2.148 136 K HA -0.092 3.695 4.320 -0.888 0.000 0.204 136 K C 1.914 178.503 176.600 -0.018 0.000 1.050 136 K CA 1.897 58.170 56.287 -0.022 0.000 0.942 136 K CB -1.369 31.119 32.500 -0.019 0.000 0.724 136 K HN 0.495 nan 8.250 nan 0.000 0.446 137 T N -3.715 110.828 114.554 -0.019 0.000 3.148 137 T HA 0.349 4.166 4.350 -0.888 0.000 0.253 137 T C 1.577 176.271 174.700 -0.009 0.000 1.134 137 T CA 0.874 62.967 62.100 -0.011 0.000 1.051 137 T CB -0.268 68.596 68.868 -0.008 0.000 0.959 137 T HN 1.411 nan 8.240 nan 0.000 0.525 138 G N 1.394 110.185 108.800 -0.015 0.000 2.136 138 G HA2 -0.252 3.175 3.960 -0.888 0.000 0.242 138 G HA3 -0.252 3.175 3.960 -0.888 0.000 0.242 138 G C 0.039 174.932 174.900 -0.011 0.000 0.989 138 G CA 0.152 45.245 45.100 -0.012 0.000 0.682 138 G HN 0.583 nan 8.290 nan 0.000 0.522 139 M N 0.117 119.707 119.600 -0.017 0.000 2.226 139 M HA 0.515 4.462 4.480 -0.888 0.000 0.324 139 M C 0.654 176.928 176.300 -0.044 0.000 1.112 139 M CA 1.103 56.396 55.300 -0.011 0.000 1.176 139 M CB 0.621 33.220 32.600 -0.002 0.000 1.430 139 M HN 0.415 nan 8.290 nan 0.000 0.462 140 K N 3.533 123.906 120.400 -0.044 0.000 2.559 140 K HA 0.675 4.462 4.320 -0.888 0.000 0.249 140 K C -1.210 175.290 176.600 -0.167 0.000 0.958 140 K CA -0.377 55.866 56.287 -0.075 0.000 0.901 140 K CB 0.362 32.844 32.500 -0.029 0.000 1.124 140 K HN 0.738 nan 8.250 nan 0.000 0.437 141 I N 1.836 122.252 120.570 -0.257 0.000 2.362 141 I HA 0.265 3.902 4.170 -0.888 0.000 0.289 141 I C -0.539 175.506 176.117 -0.120 0.000 0.994 141 I CA -0.969 60.062 61.300 -0.447 0.000 1.158 141 I CB 2.123 39.706 38.000 -0.695 0.000 1.315 141 I HN 0.614 nan 8.210 nan 0.000 0.451 142 D N 6.646 126.963 120.400 -0.138 0.000 2.441 142 D HA 0.087 4.194 4.640 -0.888 0.000 0.221 142 D C 1.224 177.485 176.300 -0.065 0.000 1.156 142 D CA -0.196 53.791 54.000 -0.022 0.000 0.896 142 D CB 0.872 41.676 40.800 0.007 0.000 1.028 142 D HN 0.488 nan 8.370 nan 0.000 0.509 143 R N 3.328 123.710 120.500 -0.196 0.000 2.127 143 R HA -0.206 3.601 4.340 -0.888 0.000 0.238 143 R C 0.595 176.595 176.300 -0.500 0.000 1.134 143 R CA 1.335 57.093 56.100 -0.570 0.000 0.975 143 R CB -0.091 29.402 30.300 -1.344 0.000 0.865 143 R HN 0.457 nan 8.270 nan 0.000 0.447 144 Y N 0.435 120.672 120.300 -0.105 0.000 2.337 144 Y HA -0.032 3.985 4.550 -0.888 0.000 0.293 144 Y C 2.337 178.237 175.900 -0.001 0.000 1.123 144 Y CA 1.114 59.178 58.100 -0.060 0.000 1.201 144 Y CB -0.358 38.072 38.460 -0.051 0.000 1.011 144 Y HN 0.174 nan 8.280 nan 0.000 0.545 145 E N 0.803 121.086 120.200 0.139 0.000 2.051 145 E HA -0.159 3.658 4.350 -0.888 0.000 0.192 145 E C 1.976 178.693 176.600 0.195 0.000 0.991 145 E CA 1.275 57.776 56.400 0.167 0.000 0.799 145 E CB -0.513 29.254 29.700 0.111 0.000 0.748 145 E HN 0.423 nan 8.360 nan 0.000 0.449 146 L N 0.264 121.530 121.223 0.072 0.000 1.989 146 L HA -0.277 3.530 4.340 -0.888 0.000 0.211 146 L C 2.764 179.697 176.870 0.105 0.000 1.071 146 L CA 1.848 56.734 54.840 0.076 0.000 0.749 146 L CB -0.529 41.547 42.059 0.028 0.000 0.890 146 L HN 0.283 nan 8.230 nan 0.000 0.431 147 Q N -0.532 119.294 119.800 0.042 0.000 2.096 147 Q HA -0.230 3.577 4.340 -0.888 0.000 0.204 147 Q C 2.477 178.527 176.000 0.082 0.000 0.982 147 Q CA 1.889 57.715 55.803 0.038 0.000 0.850 147 Q CB -0.116 28.628 28.738 0.009 0.000 0.901 147 Q HN 0.296 nan 8.270 nan 0.000 0.422 148 K N -0.441 120.025 120.400 0.109 0.000 2.057 148 K HA -0.124 3.663 4.320 -0.888 0.000 0.207 148 K C 1.863 178.493 176.600 0.050 0.000 1.049 148 K CA 1.261 57.589 56.287 0.070 0.000 0.931 148 K CB -0.537 31.995 32.500 0.053 0.000 0.714 148 K HN 0.518 nan 8.250 nan 0.000 0.440 149 H N -0.220 118.884 119.070 0.057 0.000 2.299 149 H HA 0.101 4.122 4.556 -0.890 0.000 0.302 149 H C 2.151 177.560 175.328 0.135 0.000 1.078 149 H CA 1.811 57.906 56.048 0.078 0.000 1.323 149 H CB 0.007 29.795 29.762 0.043 0.000 1.381 149 H HN 0.149 nan 8.280 nan 0.000 0.498 150 L N -0.806 120.565 121.223 0.247 0.000 2.375 150 L HA 0.110 3.917 4.340 -0.888 0.000 0.215 150 L C 1.690 178.631 176.870 0.119 0.000 1.108 150 L CA 0.596 55.553 54.840 0.195 0.000 0.830 150 L CB 0.112 42.266 42.059 0.158 0.000 0.959 150 L HN 0.410 nan 8.230 nan 0.000 0.457 151 G N 1.565 110.420 108.800 0.092 0.000 2.143 151 G HA2 -0.284 3.143 3.960 -0.888 0.000 0.248 151 G HA3 -0.284 3.143 3.960 -0.888 0.000 0.248 151 G C 0.219 175.150 174.900 0.050 0.000 0.991 151 G CA 0.642 45.781 45.100 0.066 0.000 0.689 151 G HN 0.483 nan 8.290 nan 0.000 0.522 152 I N -3.396 117.186 120.570 0.020 0.000 3.042 152 I HA 0.807 4.444 4.170 -0.888 0.000 0.310 152 I C -2.632 173.406 176.117 -0.131 0.000 1.117 152 I CA -3.397 57.874 61.300 -0.048 0.000 1.003 152 I CB 1.951 39.936 38.000 -0.025 0.000 1.228 152 I HN -0.153 nan 8.210 nan 0.000 0.443 153 P HA 0.208 nan 4.420 nan 0.000 0.268 153 P C -0.943 176.235 177.300 -0.203 0.000 1.205 153 P CA -0.087 62.845 63.100 -0.281 0.000 0.771 153 P CB 0.917 32.342 31.700 -0.459 0.000 0.858 154 V N 4.177 123.973 119.914 -0.197 0.000 2.588 154 V HA 0.395 3.982 4.120 -0.888 0.000 0.304 154 V C -0.128 175.797 176.094 -0.281 0.000 1.042 154 V CA -0.593 61.592 62.300 -0.191 0.000 0.877 154 V CB 2.323 34.035 31.823 -0.185 0.000 0.996 154 V HN 0.209 nan 8.190 nan 0.000 0.425 155 V N 4.542 124.341 119.914 -0.192 0.000 2.656 155 V HA 0.547 4.134 4.120 -0.888 0.000 0.307 155 V C -0.821 175.266 176.094 -0.011 0.000 1.051 155 V CA -0.659 61.526 62.300 -0.192 0.000 0.893 155 V CB 1.941 33.695 31.823 -0.115 0.000 0.999 155 V HN 0.615 nan 8.190 nan 0.000 0.426 156 F N 3.002 122.889 119.950 -0.106 0.000 2.410 156 F HA 0.673 4.666 4.527 -0.890 0.000 0.348 156 F C 0.786 176.544 175.800 -0.070 0.000 1.106 156 F CA -0.722 57.227 58.000 -0.086 0.000 1.163 156 F CB 1.470 40.412 39.000 -0.096 0.000 1.129 156 F HN 0.632 nan 8.300 nan 0.000 0.516 157 T N -0.885 113.750 114.554 0.136 0.000 2.883 157 T HA 0.708 4.525 4.350 -0.888 0.000 0.296 157 T C -0.889 173.820 174.700 0.015 0.000 1.117 157 T CA -0.925 61.203 62.100 0.045 0.000 1.006 157 T CB 1.937 70.813 68.868 0.013 0.000 1.191 157 T HN 0.522 nan 8.240 nan 0.000 0.508 158 S N 0.134 115.832 115.700 -0.004 0.000 2.668 158 S HA 0.469 4.406 4.470 -0.888 0.000 0.277 158 S C 0.729 175.318 174.600 -0.018 0.000 1.170 158 S CA -0.629 57.563 58.200 -0.013 0.000 0.994 158 S CB 1.420 64.611 63.200 -0.016 0.000 1.051 158 S HN 0.717 nan 8.310 nan 0.000 0.484 159 S N 3.033 118.724 115.700 -0.016 0.000 2.453 159 S HA -0.037 3.900 4.470 -0.888 0.000 0.231 159 S C 1.710 176.300 174.600 -0.017 0.000 1.005 159 S CA 0.829 59.018 58.200 -0.018 0.000 0.949 159 S CB -0.003 63.193 63.200 -0.007 0.000 0.774 159 S HN 0.609 nan 8.310 nan 0.000 0.510 160 V N 1.849 121.755 119.914 -0.013 0.000 2.346 160 V HA -0.080 3.507 4.120 -0.888 0.000 0.244 160 V C 2.670 178.756 176.094 -0.013 0.000 1.037 160 V CA 1.966 64.259 62.300 -0.012 0.000 1.029 160 V CB -0.832 30.984 31.823 -0.010 0.000 0.663 160 V HN 0.707 nan 8.190 nan 0.000 0.454 161 T N -3.453 111.092 114.554 -0.014 0.000 3.037 161 T HA 0.322 4.139 4.350 -0.888 0.000 0.251 161 T C 1.570 176.261 174.700 -0.015 0.000 1.079 161 T CA 0.987 63.080 62.100 -0.013 0.000 1.067 161 T CB 0.821 69.683 68.868 -0.011 0.000 0.948 161 T HN 0.915 nan 8.240 nan 0.000 0.496 162 G N 1.541 110.328 108.800 -0.021 0.000 2.176 162 G HA2 -0.276 3.151 3.960 -0.888 0.000 0.253 162 G HA3 -0.276 3.151 3.960 -0.888 0.000 0.253 162 G C -0.135 174.750 174.900 -0.026 0.000 0.979 162 G CA 0.246 45.329 45.100 -0.029 0.000 0.641 162 G HN 0.920 nan 8.290 nan 0.000 0.530 163 E N 0.211 120.403 120.200 -0.014 0.000 2.413 163 E HA 0.397 4.214 4.350 -0.888 0.000 0.263 163 E C 1.623 178.219 176.600 -0.007 0.000 1.015 163 E CA 0.783 57.181 56.400 -0.004 0.000 0.916 163 E CB -0.089 29.616 29.700 0.009 0.000 0.947 163 E HN 1.511 nan 8.360 nan 0.000 0.440 164 G N 3.736 112.531 108.800 -0.008 0.000 2.212 164 G HA2 -0.326 3.101 3.960 -0.888 0.000 0.266 164 G HA3 -0.326 3.101 3.960 -0.888 0.000 0.266 164 G C 0.829 175.692 174.900 -0.063 0.000 0.978 164 G CA 0.564 45.652 45.100 -0.021 0.000 0.632 164 G HN 0.531 nan 8.290 nan 0.000 0.537 165 L N -0.171 121.007 121.223 -0.076 0.000 1.994 165 L HA -0.052 3.755 4.340 -0.888 0.000 0.208 165 L C 2.839 179.600 176.870 -0.181 0.000 1.071 165 L CA 1.939 56.700 54.840 -0.132 0.000 0.745 165 L CB -0.471 41.511 42.059 -0.129 0.000 0.892 165 L HN 0.180 nan 8.230 nan 0.000 0.431 166 E N 0.181 120.305 120.200 -0.127 0.000 2.150 166 E HA -0.188 3.628 4.350 -0.888 0.000 0.193 166 E C 2.304 178.786 176.600 -0.197 0.000 0.985 166 E CA 1.426 57.746 56.400 -0.134 0.000 0.814 166 E CB -0.194 29.529 29.700 0.039 0.000 0.752 166 E HN 0.606 nan 8.360 nan 0.000 0.466 167 E N 1.358 121.487 120.200 -0.118 0.000 2.110 167 E HA -0.126 3.691 4.350 -0.888 0.000 0.193 167 E C 2.005 178.510 176.600 -0.158 0.000 0.988 167 E CA 1.215 57.549 56.400 -0.109 0.000 0.804 167 E CB -0.794 28.864 29.700 -0.070 0.000 0.745 167 E HN 0.144 nan 8.360 nan 0.000 0.458 168 L N 0.664 121.787 121.223 -0.166 0.000 2.046 168 L HA -0.064 3.743 4.340 -0.888 0.000 0.208 168 L C 2.267 179.020 176.870 -0.196 0.000 1.077 168 L CA 2.464 57.212 54.840 -0.154 0.000 0.747 168 L CB -0.339 41.641 42.059 -0.131 0.000 0.896 168 L HN 0.272 nan 8.230 nan 0.000 0.432 169 K N -0.515 119.686 120.400 -0.331 0.000 2.103 169 K HA -0.251 3.536 4.320 -0.888 0.000 0.207 169 K C 2.016 178.290 176.600 -0.544 0.000 1.048 169 K CA 1.587 57.622 56.287 -0.419 0.000 0.930 169 K CB -0.193 31.891 32.500 -0.693 0.000 0.716 169 K HN 0.373 nan 8.250 nan 0.000 0.444 170 E N 1.524 121.362 120.200 -0.604 0.000 2.058 170 E HA -0.191 3.626 4.350 -0.888 0.000 0.194 170 E C 1.775 178.315 176.600 -0.100 0.000 0.997 170 E CA 1.511 57.752 56.400 -0.265 0.000 0.801 170 E CB 0.141 29.790 29.700 -0.084 0.000 0.746 170 E HN -0.025 nan 8.360 nan 0.000 0.450 171 K N 0.212 120.551 120.400 -0.101 0.000 2.097 171 K HA -0.068 3.719 4.320 -0.888 0.000 0.205 171 K C 2.243 178.847 176.600 0.007 0.000 1.050 171 K CA 1.059 57.317 56.287 -0.049 0.000 0.938 171 K CB -0.389 32.055 32.500 -0.094 0.000 0.718 171 K HN 0.327 nan 8.250 nan 0.000 0.442 172 I N 0.954 121.515 120.570 -0.016 0.000 2.099 172 I HA -0.286 3.351 4.170 -0.888 0.000 0.239 172 I C 2.346 178.455 176.117 -0.013 0.000 1.066 172 I CA 1.436 62.755 61.300 0.032 0.000 1.324 172 I CB -0.564 37.475 38.000 0.065 0.000 1.037 172 I HN -0.069 nan 8.210 nan 0.000 0.401 173 V N -1.243 118.613 119.914 -0.097 0.000 2.358 173 V HA -0.248 3.339 4.120 -0.888 0.000 0.246 173 V C 2.301 178.281 176.094 -0.190 0.000 1.047 173 V CA 1.987 64.118 62.300 -0.282 0.000 1.035 173 V CB -0.946 30.617 31.823 -0.434 0.000 0.658 173 V HN 0.540 nan 8.190 nan 0.000 0.452 174 E N -0.385 119.783 120.200 -0.052 0.000 2.031 174 E HA -0.275 3.541 4.350 -0.888 0.000 0.193 174 E C 2.189 178.833 176.600 0.073 0.000 0.994 174 E CA 1.845 58.255 56.400 0.018 0.000 0.800 174 E CB -0.395 29.339 29.700 0.057 0.000 0.752 174 E HN 0.705 nan 8.360 nan 0.000 0.447 175 Y N 0.602 120.875 120.300 -0.045 0.000 2.314 175 Y HA -0.007 4.009 4.550 -0.891 0.000 0.293 175 Y C 2.068 177.954 175.900 -0.024 0.000 1.129 175 Y CA 1.170 59.255 58.100 -0.025 0.000 1.201 175 Y CB -0.418 38.031 38.460 -0.019 0.000 0.999 175 Y HN 0.172 nan 8.280 nan 0.000 0.541 176 A N 0.085 122.898 122.820 -0.012 0.000 2.015 176 A HA -0.186 3.601 4.320 -0.888 0.000 0.219 176 A C 1.885 179.417 177.584 -0.086 0.000 1.163 176 A CA 1.573 53.567 52.037 -0.073 0.000 0.646 176 A CB -0.638 18.338 19.000 -0.040 0.000 0.806 176 A HN 0.684 nan 8.150 nan 0.000 0.448 177 Q N -0.989 118.770 119.800 -0.068 0.000 2.188 177 Q HA 0.337 4.144 4.340 -0.888 0.000 0.212 177 Q C 0.186 176.163 176.000 -0.038 0.000 0.846 177 Q CA -0.249 55.536 55.803 -0.031 0.000 0.989 177 Q CB -0.059 28.685 28.738 0.011 0.000 1.114 177 Q HN 0.410 nan 8.270 nan 0.000 0.488 178 K N 0.993 121.340 120.400 -0.088 0.000 2.138 178 K HA 0.355 4.142 4.320 -0.888 0.000 0.263 178 K C -0.415 176.112 176.600 -0.122 0.000 0.965 178 K CA 0.143 56.382 56.287 -0.079 0.000 0.868 178 K CB 0.897 33.368 32.500 -0.048 0.000 1.083 178 K HN 0.323 nan 8.250 nan 0.000 0.443 179 N N 2.078 120.738 118.700 -0.066 0.000 2.414 179 N HA -0.044 4.163 4.740 -0.888 0.000 0.268 179 N C 0.398 175.855 175.510 -0.088 0.000 1.286 179 N CA 0.775 53.788 53.050 -0.061 0.000 0.896 179 N CB 0.161 38.632 38.487 -0.026 0.000 1.093 179 N HN 0.687 nan 8.380 nan 0.000 0.480 184 R N 0.160 120.672 120.500 0.020 0.000 2.663 184 R HA 0.379 4.186 4.340 -0.888 0.000 0.199 184 R C -0.135 176.174 176.300 0.015 0.000 0.870 184 R CA 0.382 56.494 56.100 0.019 0.000 1.040 184 R CB 0.731 31.042 30.300 0.019 0.000 1.524 184 R HN 0.436 nan 8.270 nan 0.000 0.643 185 M N 1.663 121.269 119.600 0.009 0.000 2.157 185 M HA 0.291 4.238 4.480 -0.888 0.000 0.354 185 M C 0.043 176.330 176.300 -0.021 0.000 1.170 185 M CA -0.409 54.890 55.300 -0.003 0.000 1.060 185 M CB 1.877 34.477 32.600 0.001 0.000 1.615 185 M HN 0.130 nan 8.290 nan 0.000 0.460 186 I N 1.708 122.245 120.570 -0.055 0.000 3.669 186 I HA 0.314 3.951 4.170 -0.888 0.000 0.255 186 I C -0.291 175.696 176.117 -0.217 0.000 1.144 186 I CA 0.347 61.576 61.300 -0.118 0.000 1.447 186 I CB 0.035 37.961 38.000 -0.123 0.000 1.622 186 I HN 0.416 nan 8.210 nan 0.000 0.435 187 L N 1.567 122.636 121.223 -0.258 0.000 2.408 187 L HA 0.481 4.287 4.340 -0.888 0.000 0.268 187 L C -0.980 175.615 176.870 -0.457 0.000 0.986 187 L CA -0.303 54.272 54.840 -0.442 0.000 0.820 187 L CB 1.667 43.323 42.059 -0.672 0.000 1.303 187 L HN 0.046 nan 8.230 nan 0.000 0.411 188 D N 2.226 122.400 120.400 -0.377 0.000 2.329 188 D HA 0.169 4.276 4.640 -0.888 0.000 0.232 188 D C -0.335 175.796 176.300 -0.281 0.000 1.088 188 D CA -0.026 53.832 54.000 -0.237 0.000 0.835 188 D CB 0.716 41.463 40.800 -0.088 0.000 1.078 188 D HN 0.368 nan 8.370 nan 0.000 0.495 189 Y N 2.179 122.492 120.300 0.021 0.000 2.493 189 Y HA 0.349 4.381 4.550 -0.863 0.000 0.275 189 Y C 1.461 177.387 175.900 0.042 0.000 1.183 189 Y CA 0.356 58.474 58.100 0.031 0.000 1.258 189 Y CB 0.194 38.670 38.460 0.026 0.000 1.108 189 Y HN 0.629 nan 8.280 nan 0.000 0.521 190 G N 0.440 109.319 108.800 0.132 0.000 2.690 190 G HA2 -0.258 3.169 3.960 -0.888 0.000 0.686 190 G HA3 -0.258 3.169 3.960 -0.888 0.000 0.686 190 G C 0.474 175.435 174.900 0.102 0.000 1.277 190 G CA -0.098 45.064 45.100 0.103 0.000 0.799 190 G HN 0.318 nan 8.290 nan 0.000 0.613 191 E N 0.323 120.569 120.200 0.076 0.000 2.085 191 E HA -0.225 3.592 4.350 -0.888 0.000 0.194 191 E C 2.384 179.032 176.600 0.081 0.000 0.994 191 E CA 1.938 58.380 56.400 0.069 0.000 0.801 191 E CB -0.088 29.643 29.700 0.052 0.000 0.743 191 E HN 0.486 nan 8.360 nan 0.000 0.453 192 K N 0.300 120.753 120.400 0.088 0.000 1.991 192 K HA -0.133 3.654 4.320 -0.888 0.000 0.212 192 K C 1.934 178.618 176.600 0.141 0.000 1.049 192 K CA 1.928 58.277 56.287 0.104 0.000 0.932 192 K CB -0.730 31.827 32.500 0.094 0.000 0.717 192 K HN 0.092 nan 8.250 nan 0.000 0.441 193 V N 1.660 121.673 119.914 0.164 0.000 2.427 193 V HA -0.160 3.427 4.120 -0.888 0.000 0.248 193 V C 2.291 178.444 176.094 0.098 0.000 1.051 193 V CA 1.902 64.298 62.300 0.160 0.000 1.048 193 V CB -0.504 31.417 31.823 0.164 0.000 0.666 193 V HN 0.368 nan 8.190 nan 0.000 0.456 194 E N 0.744 121.017 120.200 0.122 0.000 2.106 194 E HA -0.157 3.660 4.350 -0.888 0.000 0.192 194 E C 2.535 179.178 176.600 0.071 0.000 0.984 194 E CA 1.636 58.098 56.400 0.104 0.000 0.806 194 E CB -0.388 29.372 29.700 0.101 0.000 0.750 194 E HN 0.767 nan 8.360 nan 0.000 0.458 195 S N 1.161 116.902 115.700 0.069 0.000 2.368 195 S HA -0.130 3.807 4.470 -0.888 0.000 0.224 195 S C 1.775 176.404 174.600 0.049 0.000 1.029 195 S CA 0.788 59.022 58.200 0.057 0.000 0.988 195 S CB -0.135 63.101 63.200 0.059 0.000 0.838 195 S HN 0.064 nan 8.310 nan 0.000 0.462 196 E N 1.697 121.924 120.200 0.046 0.000 2.085 196 E HA -0.038 3.779 4.350 -0.888 0.000 0.194 196 E C 2.143 178.740 176.600 -0.006 0.000 0.994 196 E CA 1.122 57.530 56.400 0.012 0.000 0.801 196 E CB -0.607 29.067 29.700 -0.044 0.000 0.743 196 E HN 0.624 nan 8.360 nan 0.000 0.453 197 I N 1.358 121.922 120.570 -0.010 0.000 2.163 197 I HA -0.334 3.303 4.170 -0.888 0.000 0.243 197 I C 2.860 178.996 176.117 0.032 0.000 1.085 197 I CA 2.182 63.486 61.300 0.007 0.000 1.347 197 I CB -0.579 37.435 38.000 0.024 0.000 1.044 197 I HN 0.121 nan 8.210 nan 0.000 0.408 198 K N 1.181 121.603 120.400 0.038 0.000 2.063 198 K HA -0.225 3.562 4.320 -0.888 0.000 0.208 198 K C 2.038 178.662 176.600 0.040 0.000 1.048 198 K CA 1.914 58.225 56.287 0.039 0.000 0.928 198 K CB -0.837 31.686 32.500 0.039 0.000 0.713 198 K HN 0.328 nan 8.250 nan 0.000 0.442 199 K N 0.016 120.440 120.400 0.040 0.000 2.063 199 K HA -0.054 3.733 4.320 -0.888 0.000 0.208 199 K C 2.210 178.840 176.600 0.050 0.000 1.048 199 K CA 1.377 57.692 56.287 0.046 0.000 0.928 199 K CB -0.351 32.174 32.500 0.042 0.000 0.713 199 K HN 0.177 nan 8.250 nan 0.000 0.442 200 V N 1.496 121.427 119.914 0.028 0.000 2.295 200 V HA -0.255 3.331 4.120 -0.888 0.000 0.246 200 V C 1.973 178.088 176.094 0.035 0.000 1.049 200 V CA 1.791 64.090 62.300 -0.002 0.000 1.024 200 V CB -0.403 31.420 31.823 0.000 0.000 0.648 200 V HN 0.340 nan 8.190 nan 0.000 0.447 201 E N 0.272 120.494 120.200 0.036 0.000 2.058 201 E HA -0.247 3.570 4.350 -0.888 0.000 0.194 201 E C 2.164 178.779 176.600 0.024 0.000 0.997 201 E CA 1.547 57.963 56.400 0.026 0.000 0.801 201 E CB -0.257 29.462 29.700 0.032 0.000 0.746 201 E HN 0.569 nan 8.360 nan 0.000 0.450 202 N N 0.598 119.322 118.700 0.040 0.000 2.061 202 N HA -0.201 4.006 4.740 -0.888 0.000 0.193 202 N C 1.629 177.156 175.510 0.029 0.000 1.030 202 N CA 1.004 54.072 53.050 0.030 0.000 0.856 202 N CB -0.623 37.889 38.487 0.041 0.000 1.023 202 N HN 0.131 nan 8.380 nan 0.000 0.424 203 F N 1.391 121.293 119.950 -0.080 0.000 2.161 203 F HA -0.064 3.930 4.527 -0.889 0.000 0.300 203 F C 1.849 177.567 175.800 -0.136 0.000 1.089 203 F CA 1.155 59.094 58.000 -0.102 0.000 1.282 203 F CB -0.070 38.858 39.000 -0.120 0.000 1.010 203 F HN -0.026 nan 8.300 nan 0.000 0.485 204 L N -0.400 120.831 121.223 0.013 0.000 2.558 204 L HA 0.054 3.861 4.340 -0.888 0.000 0.225 204 L C 2.747 179.529 176.870 -0.146 0.000 1.128 204 L CA 0.542 55.310 54.840 -0.120 0.000 0.868 204 L CB -1.024 40.925 42.059 -0.184 0.000 1.006 204 L HN 0.094 nan 8.230 nan 0.000 0.454 205 R N 1.234 121.665 120.500 -0.115 0.000 2.103 205 R HA -0.234 3.573 4.340 -0.888 0.000 0.242 205 R C 1.619 177.852 176.300 -0.111 0.000 1.142 205 R CA 2.132 58.177 56.100 -0.093 0.000 0.960 205 R CB -1.559 28.698 30.300 -0.071 0.000 0.858 205 R HN 0.682 nan 8.270 nan 0.000 0.439 206 D N -0.327 119.979 120.400 -0.157 0.000 2.340 206 D HA 0.020 4.127 4.640 -0.888 0.000 0.220 206 D C -0.160 176.052 176.300 -0.147 0.000 1.039 206 D CA 0.140 54.051 54.000 -0.148 0.000 0.866 206 D CB 0.189 40.885 40.800 -0.172 0.000 0.913 206 D HN 0.286 nan 8.370 nan 0.000 0.523 207 K N 0.148 120.452 120.400 -0.161 0.000 2.087 207 K HA 0.496 4.283 4.320 -0.888 0.000 0.255 207 K C 0.351 176.890 176.600 -0.102 0.000 0.988 207 K CA -0.450 55.752 56.287 -0.142 0.000 0.915 207 K CB 0.788 33.183 32.500 -0.174 0.000 1.043 207 K HN 0.075 nan 8.250 nan 0.000 0.457 208 K N 2.966 123.319 120.400 -0.079 0.000 2.319 208 K HA 0.295 4.082 4.320 -0.888 0.000 0.237 208 K C 0.327 176.905 176.600 -0.038 0.000 1.113 208 K CA -0.211 56.045 56.287 -0.052 0.000 1.072 208 K CB -0.866 31.610 32.500 -0.041 0.000 1.734 208 K HN 0.474 nan 8.250 nan 0.000 0.429 209 L N 0.684 121.885 121.223 -0.036 0.000 2.453 209 L HA 0.409 4.216 4.340 -0.888 0.000 0.261 209 L C 1.351 178.244 176.870 0.039 0.000 1.179 209 L CA -0.627 54.217 54.840 0.007 0.000 0.813 209 L CB 1.319 43.385 42.059 0.013 0.000 1.110 209 L HN 0.602 nan 8.230 nan 0.000 0.466 210 R N 1.343 121.886 120.500 0.071 0.000 2.507 210 R HA 0.377 4.184 4.340 -0.888 0.000 0.298 210 R C -0.778 175.576 176.300 0.091 0.000 0.999 210 R CA -0.140 55.995 56.100 0.059 0.000 1.082 210 R CB 0.382 30.704 30.300 0.037 0.000 1.246 210 R HN 0.395 nan 8.270 nan 0.000 0.553 211 I N 0.558 121.218 120.570 0.150 0.000 2.918 211 I HA 0.083 3.720 4.170 -0.888 0.000 0.301 211 I C -1.131 175.101 176.117 0.193 0.000 1.312 211 I CA -1.252 60.154 61.300 0.177 0.000 1.007 211 I CB 1.813 39.990 38.000 0.295 0.000 1.281 211 I HN 0.123 nan 8.210 nan 0.000 0.440 212 N N 6.499 125.288 118.700 0.148 0.000 2.407 212 N HA 0.070 4.277 4.740 -0.888 0.000 0.250 212 N C -2.204 173.429 175.510 0.204 0.000 1.236 212 N CA -0.743 52.389 53.050 0.135 0.000 0.879 212 N CB 0.869 39.414 38.487 0.098 0.000 1.088 212 N HN 0.354 nan 8.380 nan 0.000 0.450 213 P HA -0.121 nan 4.420 nan 0.000 0.220 213 P C 1.480 178.883 177.300 0.172 0.000 1.148 213 P CA 1.176 64.355 63.100 0.130 0.000 0.803 213 P CB 0.045 31.769 31.700 0.040 0.000 0.782 214 R N -1.208 119.379 120.500 0.145 0.000 2.066 214 R HA -0.193 3.614 4.340 -0.888 0.000 0.232 214 R C 2.337 178.711 176.300 0.123 0.000 1.131 214 R CA 1.318 57.491 56.100 0.122 0.000 0.955 214 R CB -1.065 29.301 30.300 0.110 0.000 0.851 214 R HN 0.084 nan 8.270 nan 0.000 0.432 215 Y N 0.310 120.631 120.300 0.034 0.000 2.128 215 Y HA -0.272 4.064 4.550 -0.356 0.000 0.284 215 Y C 1.904 177.722 175.900 -0.137 0.000 1.154 215 Y CA 1.973 60.036 58.100 -0.062 0.000 1.149 215 Y CB -0.556 37.869 38.460 -0.059 0.000 0.976 215 Y HN 0.130 nan 8.280 nan 0.000 0.505 216 F N 0.391 120.327 119.950 -0.023 0.000 2.095 216 F HA -0.245 3.782 4.527 -0.833 0.000 0.298 216 F C 2.358 178.126 175.800 -0.053 0.000 1.104 216 F CA 1.692 59.702 58.000 0.017 0.000 1.232 216 F CB -0.971 38.186 39.000 0.262 0.000 0.987 216 F HN 0.110 nan 8.300 nan 0.000 0.475 217 A N 0.392 123.382 122.820 0.284 0.000 1.877 217 A HA -0.143 3.643 4.320 -0.888 0.000 0.216 217 A C 2.327 179.912 177.584 0.001 0.000 1.186 217 A CA 1.791 53.949 52.037 0.202 0.000 0.620 217 A CB -1.210 17.856 19.000 0.110 0.000 0.822 217 A HN 0.465 nan 8.150 nan 0.000 0.443 218 L N -0.636 120.481 121.223 -0.176 0.000 2.042 218 L HA -0.220 3.587 4.340 -0.888 0.000 0.210 218 L C 2.511 179.149 176.870 -0.386 0.000 1.076 218 L CA 1.504 56.150 54.840 -0.323 0.000 0.749 218 L CB -0.419 41.414 42.059 -0.376 0.000 0.893 218 L HN 0.257 nan 8.230 nan 0.000 0.432 219 K N -0.677 119.384 120.400 -0.565 0.000 2.155 219 K HA -0.164 3.623 4.320 -0.888 0.000 0.203 219 K C 1.947 178.411 176.600 -0.227 0.000 1.052 219 K CA 1.268 57.213 56.287 -0.570 0.000 0.948 219 K CB -0.574 31.217 32.500 -1.181 0.000 0.728 219 K HN 0.348 nan 8.250 nan 0.000 0.448 220 Y N 1.858 122.028 120.300 -0.217 0.000 2.109 220 Y HA -0.151 3.853 4.550 -0.910 0.000 0.285 220 Y C 2.052 177.965 175.900 0.020 0.000 1.131 220 Y CA 1.360 59.467 58.100 0.012 0.000 1.121 220 Y CB -0.518 38.023 38.460 0.135 0.000 0.987 220 Y HN -0.140 nan 8.280 nan 0.000 0.495 221 L N -0.043 120.942 121.223 -0.395 0.000 2.081 221 L HA -0.269 3.538 4.340 -0.888 0.000 0.212 221 L C 2.417 179.081 176.870 -0.343 0.000 1.080 221 L CA 1.736 56.220 54.840 -0.595 0.000 0.754 221 L CB -0.694 40.943 42.059 -0.704 0.000 0.893 221 L HN 0.220 nan 8.230 nan 0.000 0.433 222 S N -0.602 114.947 115.700 -0.251 0.000 2.515 222 S HA 0.056 3.993 4.470 -0.888 0.000 0.231 222 S C 1.465 175.961 174.600 -0.174 0.000 0.987 222 S CA 0.780 58.883 58.200 -0.162 0.000 0.936 222 S CB 0.069 63.166 63.200 -0.172 0.000 0.766 222 S HN 0.693 nan 8.310 nan 0.000 0.528 223 G N 2.247 110.906 108.800 -0.235 0.000 2.136 223 G HA2 -0.276 3.151 3.960 -0.888 0.000 0.242 223 G HA3 -0.276 3.151 3.960 -0.888 0.000 0.242 223 G C -0.213 174.638 174.900 -0.082 0.000 0.989 223 G CA 0.132 45.056 45.100 -0.293 0.000 0.682 223 G HN 0.570 nan 8.290 nan 0.000 0.522 224 D N 0.141 120.534 120.400 -0.011 0.000 2.533 224 D HA 0.302 4.409 4.640 -0.888 0.000 0.236 224 D C 0.077 176.462 176.300 0.141 0.000 1.137 224 D CA -0.549 53.489 54.000 0.064 0.000 0.867 224 D CB 0.858 41.692 40.800 0.058 0.000 1.170 224 D HN 0.136 nan 8.370 nan 0.000 0.474 225 P HA -0.190 nan 4.420 nan 0.000 0.215 225 P C 0.871 178.237 177.300 0.110 0.000 1.157 225 P CA 1.189 64.388 63.100 0.164 0.000 0.874 225 P CB 0.131 31.958 31.700 0.212 0.000 0.790 226 E N -1.835 118.368 120.200 0.004 0.000 2.076 226 E HA -0.092 3.725 4.350 -0.888 0.000 0.190 226 E C 1.716 178.154 176.600 -0.270 0.000 0.979 226 E CA 0.707 56.957 56.400 -0.251 0.000 0.807 226 E CB -0.338 28.919 29.700 -0.739 0.000 0.761 226 E HN 0.135 nan 8.360 nan 0.000 0.454 227 F N -0.492 119.315 119.950 -0.239 0.000 2.234 227 F HA -0.078 4.099 4.527 -0.584 0.000 0.296 227 F C 2.190 177.911 175.800 -0.132 0.000 1.089 227 F CA 0.889 58.657 58.000 -0.387 0.000 1.343 227 F CB -0.325 38.347 39.000 -0.546 0.000 1.040 227 F HN 0.145 nan 8.300 nan 0.000 0.498 228 Y N 1.156 121.509 120.300 0.089 0.000 2.114 228 Y HA -0.293 3.715 4.550 -0.905 0.000 0.284 228 Y C 2.786 178.781 175.900 0.157 0.000 1.143 228 Y CA 1.628 59.819 58.100 0.152 0.000 1.135 228 Y CB -0.960 37.507 38.460 0.011 0.000 0.980 228 Y HN 0.076 nan 8.280 nan 0.000 0.499 229 S N -0.461 115.206 115.700 -0.056 0.000 2.370 229 S HA -0.244 3.693 4.470 -0.888 0.000 0.226 229 S C 1.987 176.518 174.600 -0.116 0.000 1.033 229 S CA 1.530 59.644 58.200 -0.143 0.000 1.011 229 S CB -0.671 62.514 63.200 -0.024 0.000 0.852 229 S HN 0.542 nan 8.310 nan 0.000 0.457 230 E N 1.964 122.120 120.200 -0.074 0.000 2.072 230 E HA 0.054 3.871 4.350 -0.888 0.000 0.191 230 E C 2.171 178.834 176.600 0.106 0.000 0.985 230 E CA 1.486 57.876 56.400 -0.017 0.000 0.801 230 E CB -1.258 28.391 29.700 -0.084 0.000 0.750 230 E HN 0.579 nan 8.360 nan 0.000 0.452 231 G N -0.097 108.822 108.800 0.198 0.000 2.442 231 G HA2 -0.224 3.203 3.960 -0.888 0.000 0.219 231 G HA3 -0.224 3.203 3.960 -0.888 0.000 0.219 231 G C 1.696 176.548 174.900 -0.080 0.000 1.141 231 G CA 1.085 46.295 45.100 0.183 0.000 0.763 231 G HN 0.269 nan 8.290 nan 0.000 0.554 232 V N 0.432 120.275 119.914 -0.117 0.000 2.453 232 V HA -0.087 3.500 4.120 -0.888 0.000 0.247 232 V C 2.688 178.731 176.094 -0.085 0.000 1.048 232 V CA 1.923 64.132 62.300 -0.152 0.000 1.049 232 V CB -0.294 31.365 31.823 -0.275 0.000 0.672 232 V HN 0.340 nan 8.190 nan 0.000 0.457 233 K N -0.106 120.260 120.400 -0.058 0.000 2.211 233 K HA -0.021 3.766 4.320 -0.888 0.000 0.203 233 K C 1.888 178.491 176.600 0.005 0.000 1.050 233 K CA 1.050 57.323 56.287 -0.024 0.000 0.945 233 K CB -0.154 32.333 32.500 -0.020 0.000 0.732 233 K HN 0.377 nan 8.250 nan 0.000 0.451 234 L N -0.693 120.543 121.223 0.021 0.000 2.492 234 L HA 0.032 3.839 4.340 -0.888 0.000 0.223 234 L C 1.128 178.108 176.870 0.183 0.000 1.132 234 L CA 0.610 55.493 54.840 0.073 0.000 0.850 234 L CB 0.133 42.231 42.059 0.065 0.000 0.966 234 L HN 0.481 nan 8.230 nan 0.000 0.454 235 G N -0.335 108.516 108.800 0.085 0.000 2.175 235 G HA2 -0.183 3.244 3.960 -0.888 0.000 0.182 235 G HA3 -0.183 3.244 3.960 -0.888 0.000 0.182 235 G C 0.047 174.812 174.900 -0.226 0.000 1.003 235 G CA -0.602 44.567 45.100 0.115 0.000 0.666 235 G HN 0.107 nan 8.290 nan 0.000 0.506 236 L N 1.305 122.243 121.223 -0.475 0.000 2.436 236 L HA 0.446 4.253 4.340 -0.888 0.000 0.265 236 L C -1.467 175.250 176.870 -0.255 0.000 1.168 236 L CA -1.977 52.446 54.840 -0.695 0.000 0.815 236 L CB 0.550 42.106 42.059 -0.838 0.000 1.109 236 L HN -0.076 nan 8.230 nan 0.000 0.462 237 P HA 0.062 nan 4.420 nan 0.000 0.269 237 P C -0.922 176.471 177.300 0.154 0.000 1.215 237 P CA -0.272 62.843 63.100 0.025 0.000 0.780 237 P CB 0.407 32.139 31.700 0.053 0.000 0.898 238 E N 0.789 121.066 120.200 0.128 0.000 2.373 238 E HA 0.294 4.111 4.350 -0.888 0.000 0.263 238 E C -0.406 176.338 176.600 0.240 0.000 1.073 238 E CA -0.348 56.182 56.400 0.218 0.000 0.894 238 E CB 0.358 30.153 29.700 0.158 0.000 1.008 238 E HN 0.328 nan 8.360 nan 0.000 0.420 239 L N 1.429 122.835 121.223 0.305 0.000 2.362 239 L HA 0.274 4.081 4.340 -0.888 0.000 0.271 239 L C 0.408 177.279 176.870 0.001 0.000 1.002 239 L CA -0.894 54.000 54.840 0.091 0.000 0.818 239 L CB 1.865 43.900 42.059 -0.040 0.000 1.298 239 L HN 0.592 nan 8.230 nan 0.000 0.420 240 S N 0.422 116.114 115.700 -0.012 0.000 2.587 240 S HA 0.056 3.993 4.470 -0.888 0.000 0.260 240 S C 0.764 175.307 174.600 -0.096 0.000 1.353 240 S CA -0.273 57.904 58.200 -0.038 0.000 0.995 240 S CB 0.727 63.907 63.200 -0.033 0.000 0.912 240 S HN 0.732 nan 8.310 nan 0.000 0.568 241 E N 0.629 120.777 120.200 -0.086 0.000 2.107 241 E HA -0.124 3.693 4.350 -0.888 0.000 0.191 241 E C 1.900 178.435 176.600 -0.109 0.000 0.982 241 E CA 1.287 57.622 56.400 -0.108 0.000 0.809 241 E CB -0.147 29.508 29.700 -0.075 0.000 0.756 241 E HN 0.735 nan 8.360 nan 0.000 0.459 242 E N 1.005 121.149 120.200 -0.093 0.000 2.106 242 E HA -0.154 3.663 4.350 -0.888 0.000 0.192 242 E C 1.746 178.262 176.600 -0.142 0.000 0.984 242 E CA 0.894 57.232 56.400 -0.103 0.000 0.806 242 E CB 0.013 29.661 29.700 -0.087 0.000 0.750 242 E HN 0.266 nan 8.360 nan 0.000 0.458 243 E N 0.354 120.470 120.200 -0.140 0.000 2.051 243 E HA -0.143 3.674 4.350 -0.888 0.000 0.192 243 E C 2.169 178.691 176.600 -0.130 0.000 0.991 243 E CA 0.864 57.154 56.400 -0.183 0.000 0.799 243 E CB -0.066 29.599 29.700 -0.059 0.000 0.748 243 E HN 0.120 nan 8.360 nan 0.000 0.449 244 R N 0.366 120.798 120.500 -0.113 0.000 2.081 244 R HA -0.110 3.697 4.340 -0.888 0.000 0.235 244 R C 2.402 178.642 176.300 -0.101 0.000 1.131 244 R CA 1.115 57.137 56.100 -0.129 0.000 0.960 244 R CB -0.255 29.863 30.300 -0.303 0.000 0.856 244 R HN 0.211 nan 8.270 nan 0.000 0.436 245 I N -0.301 120.199 120.570 -0.117 0.000 2.202 245 I HA -0.172 3.465 4.170 -0.888 0.000 0.242 245 I C 2.560 178.618 176.117 -0.099 0.000 1.091 245 I CA 1.417 62.660 61.300 -0.096 0.000 1.368 245 I CB -0.735 37.211 38.000 -0.090 0.000 1.058 245 I HN 0.314 nan 8.210 nan 0.000 0.410 246 G N 0.289 108.996 108.800 -0.155 0.000 2.476 246 G HA2 -0.289 3.138 3.960 -0.888 0.000 0.218 246 G HA3 -0.289 3.138 3.960 -0.888 0.000 0.218 246 G C 1.489 176.276 174.900 -0.189 0.000 1.164 246 G CA 0.842 45.817 45.100 -0.209 0.000 0.768 246 G HN 0.249 nan 8.290 nan 0.000 0.560 247 Y N 0.395 120.630 120.300 -0.108 0.000 2.224 247 Y HA -0.038 3.982 4.550 -0.884 0.000 0.289 247 Y C 2.889 178.707 175.900 -0.137 0.000 1.146 247 Y CA 1.376 59.399 58.100 -0.128 0.000 1.182 247 Y CB -0.366 37.997 38.460 -0.163 0.000 0.983 247 Y HN 0.153 nan 8.280 nan 0.000 0.524 248 R N 0.113 120.626 120.500 0.021 0.000 2.090 248 R HA -0.092 3.715 4.340 -0.888 0.000 0.228 248 R C 1.935 178.233 176.300 -0.003 0.000 1.110 248 R CA 1.032 57.120 56.100 -0.021 0.000 0.973 248 R CB -0.348 29.929 30.300 -0.037 0.000 0.869 248 R HN 0.328 nan 8.270 nan 0.000 0.440 249 L N 0.529 121.746 121.223 -0.009 0.000 2.027 249 L HA -0.152 3.655 4.340 -0.888 0.000 0.206 249 L C 2.520 179.408 176.870 0.031 0.000 1.074 249 L CA 0.983 55.826 54.840 0.004 0.000 0.745 249 L CB -0.438 41.610 42.059 -0.019 0.000 0.898 249 L HN 0.287 nan 8.230 nan 0.000 0.433 250 L N -0.058 121.179 121.223 0.022 0.000 2.012 250 L HA -0.250 3.557 4.340 -0.888 0.000 0.210 250 L C 2.499 179.430 176.870 0.101 0.000 1.073 250 L CA 1.546 56.421 54.840 0.058 0.000 0.748 250 L CB -0.094 41.995 42.059 0.051 0.000 0.891 250 L HN 0.144 nan 8.230 nan 0.000 0.431 251 I N -0.298 120.284 120.570 0.020 0.000 2.226 251 I HA -0.283 3.354 4.170 -0.888 0.000 0.245 251 I C 2.718 178.922 176.117 0.145 0.000 1.100 251 I CA 1.104 62.374 61.300 -0.050 0.000 1.374 251 I CB -0.502 37.306 38.000 -0.319 0.000 1.057 251 I HN 0.341 nan 8.210 nan 0.000 0.413 252 A N 0.520 123.424 122.820 0.140 0.000 1.902 252 A HA -0.234 3.553 4.320 -0.888 0.000 0.217 252 A C 2.414 180.159 177.584 0.269 0.000 1.181 252 A CA 1.573 53.769 52.037 0.265 0.000 0.623 252 A CB -0.472 18.648 19.000 0.201 0.000 0.818 252 A HN 0.231 nan 8.150 nan 0.000 0.443 253 K N -0.263 120.241 120.400 0.173 0.000 2.057 253 K HA -0.191 3.596 4.320 -0.888 0.000 0.207 253 K C 2.230 178.933 176.600 0.171 0.000 1.049 253 K CA 1.722 58.095 56.287 0.144 0.000 0.931 253 K CB -0.243 32.314 32.500 0.095 0.000 0.714 253 K HN 0.298 nan 8.250 nan 0.000 0.440 254 R N 1.631 122.254 120.500 0.205 0.000 2.073 254 R HA -0.053 3.754 4.340 -0.888 0.000 0.234 254 R C 2.085 178.492 176.300 0.178 0.000 1.134 254 R CA 1.809 58.022 56.100 0.189 0.000 0.952 254 R CB -0.262 30.189 30.300 0.251 0.000 0.850 254 R HN 0.143 nan 8.270 nan 0.000 0.433 255 K N -0.500 120.026 120.400 0.209 0.000 2.063 255 K HA -0.173 3.614 4.320 -0.888 0.000 0.208 255 K C 2.293 179.049 176.600 0.261 0.000 1.048 255 K CA 1.707 58.078 56.287 0.141 0.000 0.928 255 K CB -0.140 32.325 32.500 -0.058 0.000 0.713 255 K HN 0.005 nan 8.250 nan 0.000 0.442 256 R N 1.407 122.092 120.500 0.308 0.000 2.070 256 R HA -0.136 3.671 4.340 -0.888 0.000 0.233 256 R C 2.152 178.556 176.300 0.174 0.000 1.137 256 R CA 1.934 58.190 56.100 0.260 0.000 0.945 256 R CB -0.115 30.290 30.300 0.175 0.000 0.845 256 R HN 0.396 nan 8.270 nan 0.000 0.430 257 E N -1.205 119.085 120.200 0.150 0.000 2.204 257 E HA -0.255 3.562 4.350 -0.888 0.000 0.194 257 E C 1.685 178.352 176.600 0.112 0.000 0.989 257 E CA 1.089 57.551 56.400 0.104 0.000 0.824 257 E CB -0.515 29.236 29.700 0.085 0.000 0.756 257 E HN 0.489 nan 8.360 nan 0.000 0.477 258 Y N 2.157 122.483 120.300 0.043 0.000 2.200 258 Y HA -0.198 3.825 4.550 -0.878 0.000 0.290 258 Y C 2.268 178.193 175.900 0.042 0.000 1.137 258 Y CA 1.425 59.546 58.100 0.035 0.000 1.163 258 Y CB -0.109 38.360 38.460 0.015 0.000 0.988 258 Y HN -0.139 nan 8.280 nan 0.000 0.518 259 V N 0.676 120.720 119.914 0.217 0.000 2.295 259 V HA -0.314 3.273 4.120 -0.888 0.000 0.246 259 V C 2.110 178.191 176.094 -0.022 0.000 1.049 259 V CA 2.374 64.746 62.300 0.120 0.000 1.024 259 V CB -0.629 31.301 31.823 0.178 0.000 0.648 259 V HN 0.427 nan 8.190 nan 0.000 0.447 260 E N 0.065 120.260 120.200 -0.009 0.000 2.160 260 E HA -0.279 3.538 4.350 -0.888 0.000 0.195 260 E C 2.056 178.607 176.600 -0.082 0.000 0.991 260 E CA 1.596 57.967 56.400 -0.048 0.000 0.810 260 E CB -0.240 29.449 29.700 -0.018 0.000 0.742 260 E HN 0.658 nan 8.360 nan 0.000 0.466 261 N N 0.050 118.684 118.700 -0.110 0.000 2.171 261 N HA -0.135 4.072 4.740 -0.888 0.000 0.184 261 N C 1.670 177.056 175.510 -0.206 0.000 1.021 261 N CA 0.990 53.958 53.050 -0.137 0.000 0.854 261 N CB 0.080 38.474 38.487 -0.154 0.000 0.994 261 N HN -0.076 nan 8.380 nan 0.000 0.426 262 V N -0.079 119.649 119.914 -0.310 0.000 2.332 262 V HA -0.195 3.392 4.120 -0.888 0.000 0.248 262 V C 2.227 178.213 176.094 -0.179 0.000 1.055 262 V CA 1.391 63.463 62.300 -0.380 0.000 1.038 262 V CB -0.542 31.124 31.823 -0.262 0.000 0.651 262 V HN 0.211 nan 8.190 nan 0.000 0.450 263 V N 0.157 120.004 119.914 -0.111 0.000 2.427 263 V HA -0.215 3.372 4.120 -0.888 0.000 0.248 263 V C 2.931 179.044 176.094 0.031 0.000 1.051 263 V CA 2.307 64.557 62.300 -0.083 0.000 1.048 263 V CB -1.078 30.554 31.823 -0.319 0.000 0.666 263 V HN 0.684 nan 8.190 nan 0.000 0.456 264 K N -0.196 120.184 120.400 -0.032 0.000 2.097 264 K HA -0.215 3.572 4.320 -0.888 0.000 0.206 264 K C 1.953 178.567 176.600 0.023 0.000 1.049 264 K CA 1.714 58.000 56.287 -0.002 0.000 0.933 264 K CB -0.449 32.039 32.500 -0.020 0.000 0.717 264 K HN 0.576 nan 8.250 nan 0.000 0.442 265 E N -0.473 119.714 120.200 -0.022 0.000 2.086 265 E HA 0.093 3.910 4.350 -0.888 0.000 0.190 265 E C 2.233 178.838 176.600 0.008 0.000 0.975 265 E CA 1.219 57.610 56.400 -0.015 0.000 0.813 265 E CB -0.074 29.585 29.700 -0.069 0.000 0.768 265 E HN 0.561 nan 8.360 nan 0.000 0.457 266 A N 0.072 122.903 122.820 0.019 0.000 2.195 266 A HA 0.152 3.939 4.320 -0.888 0.000 0.210 266 A C 0.436 177.955 177.584 -0.109 0.000 1.165 266 A CA -0.050 51.975 52.037 -0.019 0.000 0.806 266 A CB 0.020 18.993 19.000 -0.045 0.000 0.847 266 A HN 0.042 nan 8.150 nan 0.000 0.482 267 F N 0.023 119.950 119.950 -0.039 0.000 2.403 267 F HA 0.641 4.635 4.527 -0.888 0.000 0.355 267 F C 0.551 176.338 175.800 -0.022 0.000 1.119 267 F CA -0.565 57.419 58.000 -0.028 0.000 1.007 267 F CB 1.563 40.541 39.000 -0.037 0.000 1.194 267 F HN 0.146 nan 8.300 nan 0.000 0.443 268 A N 0.000 122.876 122.820 0.094 0.000 2.254 268 A HA 0.000 3.787 4.320 -0.888 0.000 0.244 268 A CA 0.000 52.074 52.037 0.062 0.000 0.836 268 A CB 0.000 19.018 19.000 0.029 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486