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 2pjc_1_B DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.911 174.900 0.018 0.000 0.946 6 G CA 0.000 45.111 45.100 0.018 0.000 0.502 7 H N 0.034 119.066 119.070 -0.063 0.000 2.582 7 H HA 0.687 5.244 4.556 0.000 0.000 0.345 7 H C -0.840 174.407 175.328 -0.135 0.000 1.104 7 H CA 0.696 56.666 56.048 -0.131 0.000 1.390 7 H CB 1.604 31.278 29.762 -0.146 0.000 1.461 7 H HN 0.519 nan 8.280 nan 0.000 0.551 8 S N 3.553 118.773 115.700 -0.800 0.000 2.540 8 S HA 0.217 4.687 4.470 0.000 0.000 0.275 8 S C -0.298 173.875 174.600 -0.713 0.000 1.123 8 S CA -0.659 57.232 58.200 -0.516 0.000 0.907 8 S CB 0.741 63.823 63.200 -0.196 0.000 1.081 8 S HN 0.618 nan 8.310 nan 0.000 0.476 9 Y N 1.779 121.909 120.300 -0.282 0.000 2.544 9 Y HA 0.247 4.797 4.550 0.000 0.000 0.286 9 Y C 1.753 177.712 175.900 0.097 0.000 1.141 9 Y CA 0.434 58.480 58.100 -0.090 0.000 1.299 9 Y CB 0.334 38.764 38.460 -0.050 0.000 1.030 9 Y HN 0.666 nan 8.280 nan 0.000 0.543 10 E N 0.124 120.415 120.200 0.152 0.000 2.569 10 E HA 0.147 4.497 4.350 0.000 0.000 0.205 10 E C -0.269 176.277 176.600 -0.090 0.000 1.006 10 E CA 0.062 56.515 56.400 0.089 0.000 0.985 10 E CB 0.384 30.160 29.700 0.127 0.000 1.060 10 E HN 0.286 nan 8.360 nan 0.000 0.460 11 K N 0.419 120.729 120.400 -0.150 0.000 2.435 11 K HA 0.351 4.671 4.320 0.000 0.000 0.251 11 K C -1.181 175.314 176.600 -0.176 0.000 0.954 11 K CA -0.938 55.234 56.287 -0.192 0.000 0.820 11 K CB 1.618 34.071 32.500 -0.079 0.000 1.292 11 K HN -0.103 nan 8.250 nan 0.000 0.436 12 Y N 1.300 121.701 120.300 0.169 0.000 2.402 12 Y HA 0.112 4.662 4.550 0.000 0.000 0.333 12 Y C 0.540 176.608 175.900 0.280 0.000 1.076 12 Y CA -0.288 57.951 58.100 0.230 0.000 1.299 12 Y CB 0.255 38.921 38.460 0.343 0.000 1.197 12 Y HN 0.298 nan 8.280 nan 0.000 0.517 13 N N 3.059 121.921 118.700 0.270 0.000 2.405 13 N HA 0.145 4.885 4.740 0.000 0.000 0.299 13 N C -0.560 174.794 175.510 -0.260 0.000 1.075 13 N CA -0.749 52.309 53.050 0.014 0.000 0.884 13 N CB 1.332 39.772 38.487 -0.079 0.000 1.194 13 N HN 0.661 nan 8.380 nan 0.000 0.491 14 N N 0.209 118.338 118.700 -0.952 0.000 2.354 14 N HA -0.044 4.696 4.740 0.000 0.000 0.246 14 N C 1.085 176.356 175.510 -0.399 0.000 1.285 14 N CA -0.565 51.618 53.050 -1.447 0.000 0.925 14 N CB 1.005 38.560 38.487 -1.553 0.000 1.174 14 N HN 0.691 nan 8.380 nan 0.000 0.478 15 W N 0.551 121.632 121.300 -0.365 0.000 2.335 15 W HA -0.226 4.434 4.660 0.000 0.000 0.311 15 W C 1.404 177.902 176.519 -0.034 0.000 1.213 15 W CA 1.800 59.129 57.345 -0.027 0.000 1.274 15 W CB 0.023 29.519 29.460 0.061 0.000 1.148 15 W HN 0.822 nan 8.180 nan 0.000 0.498 16 E N -0.319 119.743 120.200 -0.229 0.000 2.097 16 E HA -0.247 4.104 4.350 0.000 0.000 0.196 16 E C 1.930 178.342 176.600 -0.313 0.000 1.000 16 E CA 2.420 58.642 56.400 -0.297 0.000 0.804 16 E CB -0.289 29.324 29.700 -0.145 0.000 0.740 16 E HN 0.112 nan 8.360 nan 0.000 0.454 17 T N 0.934 115.340 114.554 -0.247 0.000 2.812 17 T HA -0.038 4.312 4.350 0.000 0.000 0.264 17 T C 1.910 176.537 174.700 -0.122 0.000 1.042 17 T CA 1.060 63.070 62.100 -0.150 0.000 1.140 17 T CB -0.105 68.695 68.868 -0.113 0.000 0.870 17 T HN 0.188 nan 8.240 nan 0.000 0.445 18 I N 1.112 121.577 120.570 -0.175 0.000 2.226 18 I HA -0.169 4.001 4.170 0.000 0.000 0.245 18 I C 2.741 178.696 176.117 -0.271 0.000 1.100 18 I CA 1.413 62.643 61.300 -0.117 0.000 1.374 18 I CB -0.398 37.589 38.000 -0.022 0.000 1.057 18 I HN 0.354 nan 8.210 nan 0.000 0.413 19 E N 1.534 121.281 120.200 -0.754 0.000 2.058 19 E HA -0.266 4.084 4.350 0.000 0.000 0.194 19 E C 2.268 178.607 176.600 -0.434 0.000 0.997 19 E CA 1.563 57.525 56.400 -0.731 0.000 0.801 19 E CB -0.064 29.134 29.700 -0.837 0.000 0.746 19 E HN 0.467 nan 8.360 nan 0.000 0.450 20 A N 0.509 123.144 122.820 -0.309 0.000 1.933 20 A HA -0.191 4.129 4.320 0.000 0.000 0.218 20 A C 1.886 179.348 177.584 -0.204 0.000 1.175 20 A CA 1.417 53.324 52.037 -0.217 0.000 0.628 20 A CB -1.182 17.732 19.000 -0.145 0.000 0.814 20 A HN 0.723 nan 8.150 nan 0.000 0.444 21 W N 1.832 122.909 121.300 -0.372 0.000 2.358 21 W HA -0.226 4.434 4.660 0.000 0.000 0.303 21 W C 2.474 178.770 176.519 -0.372 0.000 1.208 21 W CA 2.977 60.055 57.345 -0.446 0.000 1.274 21 W CB -0.600 28.441 29.460 -0.699 0.000 1.138 21 W HN 0.406 nan 8.180 nan 0.000 0.515 22 T N -0.968 113.292 114.554 -0.491 0.000 2.759 22 T HA -0.267 4.084 4.350 0.000 0.000 0.269 22 T C 1.745 176.053 174.700 -0.654 0.000 1.042 22 T CA 1.765 63.421 62.100 -0.739 0.000 1.140 22 T CB -0.459 68.075 68.868 -0.555 0.000 0.864 22 T HN 0.082 nan 8.240 nan 0.000 0.455 23 K N 1.193 121.281 120.400 -0.521 0.000 2.031 23 K HA 0.002 4.323 4.320 0.000 0.000 0.205 23 K C 2.557 178.949 176.600 -0.347 0.000 1.049 23 K CA 1.563 57.620 56.287 -0.383 0.000 0.939 23 K CB -0.705 31.620 32.500 -0.293 0.000 0.717 23 K HN 0.394 nan 8.250 nan 0.000 0.438 24 Q N 0.224 119.808 119.800 -0.360 0.000 2.020 24 Q HA -0.085 4.256 4.340 0.000 0.000 0.202 24 Q C 2.017 177.813 176.000 -0.340 0.000 0.982 24 Q CA 1.948 57.576 55.803 -0.290 0.000 0.838 24 Q CB -0.735 27.865 28.738 -0.231 0.000 0.899 24 Q HN 0.173 nan 8.270 nan 0.000 0.423 25 V N -0.102 119.475 119.914 -0.562 0.000 2.515 25 V HA -0.222 3.898 4.120 0.000 0.000 0.250 25 V C 1.740 177.610 176.094 -0.372 0.000 1.058 25 V CA 2.409 64.403 62.300 -0.511 0.000 1.064 25 V CB -0.549 30.747 31.823 -0.878 0.000 0.675 25 V HN 0.571 nan 8.190 nan 0.000 0.461 26 T N -0.378 113.941 114.554 -0.392 0.000 2.770 26 T HA -0.130 4.220 4.350 0.000 0.000 0.263 26 T C 2.051 176.639 174.700 -0.186 0.000 1.039 26 T CA 1.816 63.758 62.100 -0.263 0.000 1.142 26 T CB -0.273 68.443 68.868 -0.253 0.000 0.868 26 T HN 0.547 nan 8.240 nan 0.000 0.435 27 S N 1.313 116.901 115.700 -0.186 0.000 2.399 27 S HA -0.104 4.366 4.470 0.000 0.000 0.231 27 S C 1.991 176.525 174.600 -0.110 0.000 1.022 27 S CA 1.028 59.148 58.200 -0.132 0.000 0.983 27 S CB -0.260 62.864 63.200 -0.127 0.000 0.803 27 S HN 0.593 nan 8.310 nan 0.000 0.480 28 E N 0.868 120.993 120.200 -0.125 0.000 2.371 28 E HA 0.076 4.426 4.350 0.000 0.000 0.194 28 E C 0.090 176.640 176.600 -0.083 0.000 1.012 28 E CA 0.389 56.733 56.400 -0.093 0.000 0.860 28 E CB 0.096 29.742 29.700 -0.091 0.000 0.811 28 E HN 0.386 nan 8.360 nan 0.000 0.502 29 N N 0.800 119.438 118.700 -0.103 0.000 2.646 29 N HA 0.084 4.824 4.740 0.000 0.000 0.303 29 N C -2.259 173.194 175.510 -0.095 0.000 1.921 29 N CA -0.654 52.342 53.050 -0.091 0.000 0.872 29 N CB 1.232 39.658 38.487 -0.101 0.000 1.327 29 N HN 0.079 nan 8.380 nan 0.000 0.492 30 P HA -0.078 nan 4.420 nan 0.000 0.230 30 P C 0.637 177.896 177.300 -0.069 0.000 1.158 30 P CA 1.061 64.117 63.100 -0.073 0.000 0.769 30 P CB 0.227 31.892 31.700 -0.059 0.000 0.807 31 D N -0.666 119.690 120.400 -0.074 0.000 2.355 31 D HA -0.038 4.602 4.640 0.000 0.000 0.218 31 D C 1.569 177.786 176.300 -0.138 0.000 1.004 31 D CA 0.497 54.445 54.000 -0.085 0.000 0.880 31 D CB -0.505 40.254 40.800 -0.068 0.000 0.911 31 D HN 0.272 nan 8.370 nan 0.000 0.528 32 L N -0.865 120.274 121.223 -0.140 0.000 3.076 32 L HA 0.351 4.691 4.340 0.000 0.000 0.271 32 L C 0.215 177.019 176.870 -0.110 0.000 1.152 32 L CA 0.000 54.735 54.840 -0.176 0.000 0.996 32 L CB 1.100 43.028 42.059 -0.218 0.000 1.453 32 L HN -0.166 nan 8.230 nan 0.000 0.571 33 I N 0.008 120.522 120.570 -0.094 0.000 2.533 33 I HA 0.314 4.484 4.170 0.000 0.000 0.290 33 I C -0.469 175.611 176.117 -0.062 0.000 1.056 33 I CA -0.446 60.808 61.300 -0.077 0.000 1.057 33 I CB 2.286 40.218 38.000 -0.114 0.000 1.240 33 I HN -0.056 nan 8.210 nan 0.000 0.423 34 S N 5.579 121.263 115.700 -0.027 0.000 2.500 34 S HA 0.638 5.108 4.470 0.000 0.000 0.301 34 S C -0.723 173.886 174.600 0.016 0.000 1.092 34 S CA -0.928 57.269 58.200 -0.005 0.000 1.030 34 S CB 2.318 65.536 63.200 0.030 0.000 1.031 34 S HN 0.699 nan 8.310 nan 0.000 0.483 35 R N 1.562 122.061 120.500 -0.001 0.000 2.393 35 R HA 0.634 4.974 4.340 0.000 0.000 0.310 35 R C -0.440 175.915 176.300 0.091 0.000 0.968 35 R CA -0.184 55.930 56.100 0.023 0.000 0.867 35 R CB 1.140 31.398 30.300 -0.071 0.000 1.124 35 R HN 0.960 nan 8.270 nan 0.000 0.450 36 T N 0.123 114.766 114.554 0.148 0.000 2.888 36 T HA 0.774 5.124 4.350 0.000 0.000 0.288 36 T C -0.704 174.124 174.700 0.213 0.000 1.063 36 T CA -0.962 61.239 62.100 0.168 0.000 1.010 36 T CB 1.853 70.819 68.868 0.163 0.000 1.214 36 T HN 0.571 nan 8.240 nan 0.000 0.533 37 A N 0.829 123.745 122.820 0.160 0.000 2.330 37 A HA 0.713 5.034 4.320 0.000 0.000 0.327 37 A C 0.864 178.484 177.584 0.060 0.000 1.155 37 A CA -1.167 50.914 52.037 0.072 0.000 0.803 37 A CB 0.222 19.213 19.000 -0.015 0.000 1.208 37 A HN 1.136 nan 8.150 nan 0.000 0.477 38 I N -0.377 120.213 120.570 0.034 0.000 3.956 38 I HA 0.588 4.758 4.170 0.000 0.000 0.333 38 I C 0.573 176.718 176.117 0.046 0.000 1.302 38 I CA 0.285 61.628 61.300 0.072 0.000 1.122 38 I CB -0.015 38.022 38.000 0.062 0.000 1.013 38 I HN 0.761 nan 8.210 nan 0.000 0.405 39 G N 1.129 109.928 108.800 -0.000 0.000 2.343 39 G HA2 0.341 4.301 3.960 0.000 0.000 0.289 39 G HA3 0.341 4.301 3.960 0.000 0.000 0.289 39 G C -0.989 173.879 174.900 -0.053 0.000 1.295 39 G CA -0.092 44.997 45.100 -0.017 0.000 0.869 39 G HN 0.267 nan 8.290 nan 0.000 0.522 40 T N -1.849 112.674 114.554 -0.051 0.000 2.887 40 T HA 0.757 5.107 4.350 0.000 0.000 0.288 40 T C 0.702 175.369 174.700 -0.056 0.000 1.021 40 T CA 0.407 62.468 62.100 -0.064 0.000 1.000 40 T CB 1.474 70.311 68.868 -0.052 0.000 1.034 40 T HN 1.634 nan 8.240 nan 0.000 0.467 41 T N 0.080 114.596 114.554 -0.064 0.000 2.698 41 T HA 0.274 4.624 4.350 0.000 0.000 0.295 41 T C 0.943 175.660 174.700 0.028 0.000 1.007 41 T CA -0.640 61.444 62.100 -0.027 0.000 0.980 41 T CB 0.059 68.894 68.868 -0.055 0.000 1.036 41 T HN 0.513 nan 8.240 nan 0.000 0.526 42 F N 0.441 120.354 119.950 -0.063 0.000 2.161 42 F HA 0.069 4.596 4.527 0.000 0.000 0.300 42 F C 1.728 177.506 175.800 -0.036 0.000 1.089 42 F CA 1.381 59.355 58.000 -0.044 0.000 1.282 42 F CB -0.386 38.594 39.000 -0.033 0.000 1.010 42 F HN 0.408 nan 8.300 nan 0.000 0.485 43 L N -0.495 120.720 121.223 -0.014 0.000 2.628 43 L HA 0.286 4.626 4.340 0.000 0.000 0.229 43 L C 1.504 178.324 176.870 -0.083 0.000 1.137 43 L CA 0.528 55.315 54.840 -0.089 0.000 0.909 43 L CB -0.663 41.411 42.059 0.026 0.000 1.137 43 L HN 0.387 nan 8.230 nan 0.000 0.470 44 G N -0.082 108.668 108.800 -0.084 0.000 2.132 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 44 G C 0.101 174.987 174.900 -0.024 0.000 0.989 44 G CA -0.314 44.749 45.100 -0.061 0.000 0.676 44 G HN 0.373 nan 8.290 nan 0.000 0.522 45 N N 0.394 119.075 118.700 -0.032 0.000 2.513 45 N HA 0.221 4.961 4.740 0.000 0.000 0.274 45 N C 0.087 175.560 175.510 -0.062 0.000 1.189 45 N CA -0.145 52.905 53.050 -0.000 0.000 0.975 45 N CB 0.374 38.803 38.487 -0.097 0.000 1.157 45 N HN 0.458 nan 8.380 nan 0.000 0.465 46 N N 0.676 119.344 118.700 -0.054 0.000 2.422 46 N HA 0.236 4.976 4.740 0.000 0.000 0.264 46 N C -0.264 174.959 175.510 -0.478 0.000 1.063 46 N CA -0.246 52.612 53.050 -0.321 0.000 0.959 46 N CB 1.079 39.237 38.487 -0.548 0.000 1.087 46 N HN 0.364 nan 8.380 nan 0.000 0.483 47 I N 3.974 124.357 120.570 -0.311 0.000 2.260 47 I HA 0.072 4.243 4.170 0.000 0.000 0.297 47 I C -0.376 175.660 176.117 -0.135 0.000 1.143 47 I CA -0.332 60.858 61.300 -0.184 0.000 1.271 47 I CB -0.559 37.384 38.000 -0.094 0.000 1.461 47 I HN 0.378 nan 8.210 nan 0.000 0.530 48 Y N 5.800 126.214 120.300 0.190 0.000 2.336 48 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 48 Y C 0.043 175.997 175.900 0.089 0.000 1.211 48 Y CA -0.444 57.742 58.100 0.144 0.000 1.346 48 Y CB 0.639 39.205 38.460 0.176 0.000 1.271 48 Y HN 0.396 nan 8.280 nan 0.000 0.538 49 L N 4.034 125.386 121.223 0.214 0.000 2.410 49 L HA 0.567 4.907 4.340 0.000 0.000 0.270 49 L C -1.635 175.304 176.870 0.115 0.000 0.983 49 L CA -0.562 54.331 54.840 0.089 0.000 0.822 49 L CB 1.347 43.363 42.059 -0.071 0.000 1.285 49 L HN 0.524 nan 8.230 nan 0.000 0.409 50 L N 4.665 125.947 121.223 0.097 0.000 2.287 50 L HA 0.500 4.840 4.340 0.000 0.000 0.287 50 L C -0.203 176.732 176.870 0.109 0.000 1.022 50 L CA -0.619 54.265 54.840 0.074 0.000 0.814 50 L CB 1.390 43.469 42.059 0.033 0.000 1.217 50 L HN 0.583 nan 8.230 nan 0.000 0.420 51 K N 3.550 124.013 120.400 0.105 0.000 2.263 51 K HA 0.430 4.750 4.320 0.000 0.000 0.282 51 K C -1.118 175.480 176.600 -0.004 0.000 1.089 51 K CA -0.426 55.879 56.287 0.029 0.000 0.907 51 K CB 0.860 33.398 32.500 0.063 0.000 1.148 51 K HN 0.361 nan 8.250 nan 0.000 0.470 52 V N 3.818 123.756 119.914 0.040 0.000 2.370 52 V HA 0.800 4.920 4.120 0.000 0.000 0.283 52 V C 0.422 176.579 176.094 0.105 0.000 1.023 52 V CA -0.121 62.235 62.300 0.094 0.000 0.857 52 V CB 0.873 32.823 31.823 0.211 0.000 0.985 52 V HN 1.014 nan 8.190 nan 0.000 0.443 53 G N 3.873 112.675 108.800 0.003 0.000 2.350 53 G HA2 0.212 4.172 3.960 0.000 0.000 0.305 53 G HA3 0.212 4.172 3.960 0.000 0.000 0.305 53 G C -1.499 173.324 174.900 -0.129 0.000 1.479 53 G CA -0.963 44.117 45.100 -0.034 0.000 0.949 53 G HN 0.364 nan 8.290 nan 0.000 0.651 54 K N 1.463 121.773 120.400 -0.150 0.000 2.310 54 K HA 0.384 4.704 4.320 0.000 0.000 0.290 54 K C -2.179 174.380 176.600 -0.069 0.000 1.077 54 K CA -1.516 54.679 56.287 -0.154 0.000 0.922 54 K CB 0.966 33.394 32.500 -0.119 0.000 1.057 54 K HN 0.195 nan 8.250 nan 0.000 0.479 55 P HA 0.100 nan 4.420 nan 0.000 0.266 55 P C -0.223 177.069 177.300 -0.013 0.000 1.195 55 P CA 0.053 63.135 63.100 -0.029 0.000 0.768 55 P CB 0.766 32.453 31.700 -0.022 0.000 0.838 56 G N 2.258 111.057 108.800 -0.001 0.000 2.466 56 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 56 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 56 G C -3.247 171.661 174.900 0.013 0.000 1.460 56 G CA -0.843 44.261 45.100 0.006 0.000 0.791 56 G HN 0.360 nan 8.290 nan 0.000 0.505 57 P HA 0.314 nan 4.420 nan 0.000 0.279 57 P C -0.356 176.956 177.300 0.020 0.000 1.239 57 P CA -0.270 62.841 63.100 0.018 0.000 0.789 57 P CB 0.845 32.554 31.700 0.015 0.000 0.933 58 N N -0.330 118.385 118.700 0.026 0.000 2.747 58 N HA -0.154 4.586 4.740 0.000 0.000 0.249 58 N C -0.509 175.017 175.510 0.027 0.000 1.107 58 N CA 0.997 54.063 53.050 0.026 0.000 0.707 58 N CB -1.577 36.921 38.487 0.019 0.000 1.054 58 N HN 0.596 nan 8.380 nan 0.000 0.555 59 K N 0.730 121.147 120.400 0.028 0.000 2.276 59 K HA 0.311 4.631 4.320 0.000 0.000 0.283 59 K C -2.004 174.615 176.600 0.033 0.000 1.044 59 K CA -1.221 55.077 56.287 0.019 0.000 0.944 59 K CB 0.654 33.155 32.500 0.001 0.000 1.012 59 K HN -0.016 nan 8.250 nan 0.000 0.472 60 P HA 0.100 nan 4.420 nan 0.000 0.273 60 P C -1.302 176.015 177.300 0.027 0.000 1.250 60 P CA -0.411 62.713 63.100 0.041 0.000 0.793 60 P CB 0.756 32.472 31.700 0.027 0.000 1.011 61 A N 0.759 123.628 122.820 0.083 0.000 2.539 61 A HA 0.728 5.048 4.320 0.000 0.000 0.296 61 A C -1.130 176.541 177.584 0.145 0.000 1.073 61 A CA -0.649 51.445 52.037 0.095 0.000 0.700 61 A CB 0.996 20.186 19.000 0.317 0.000 1.296 61 A HN 0.409 nan 8.150 nan 0.000 0.405 62 I N 1.147 121.768 120.570 0.085 0.000 2.404 62 I HA 0.379 4.549 4.170 0.000 0.000 0.293 62 I C -1.095 175.261 176.117 0.399 0.000 0.992 62 I CA -0.354 61.077 61.300 0.218 0.000 1.149 62 I CB 1.722 39.783 38.000 0.102 0.000 1.315 62 I HN 0.692 nan 8.210 nan 0.000 0.446 63 F N 7.627 127.785 119.950 0.346 0.000 2.415 63 F HA 0.610 5.137 4.527 0.000 0.000 0.348 63 F C -0.319 175.592 175.800 0.184 0.000 1.119 63 F CA -0.503 57.725 58.000 0.381 0.000 1.069 63 F CB 1.289 40.582 39.000 0.488 0.000 1.124 63 F HN 0.378 nan 8.300 nan 0.000 0.472 64 M N 6.708 126.171 119.600 -0.228 0.000 2.327 64 M HA 0.341 4.821 4.480 0.000 0.000 0.298 64 M C -2.079 174.071 176.300 -0.250 0.000 1.065 64 M CA -0.471 54.713 55.300 -0.193 0.000 0.916 64 M CB 1.590 34.049 32.600 -0.235 0.000 1.630 64 M HN 0.716 nan 8.290 nan 0.000 0.442 65 D N 3.162 123.541 120.400 -0.035 0.000 2.419 65 D HA 0.730 5.370 4.640 0.000 0.000 0.234 65 D C -1.365 174.975 176.300 0.067 0.000 1.014 65 D CA -0.484 53.572 54.000 0.094 0.000 0.919 65 D CB 1.903 42.961 40.800 0.430 0.000 1.366 65 D HN 0.636 nan 8.370 nan 0.000 0.490 66 c N -0.566 118.072 118.600 0.063 0.000 3.044 66 c HA 0.899 5.469 4.570 0.000 0.000 0.315 66 c C 1.089 175.097 174.090 -0.137 0.000 1.320 66 c CA 0.025 56.339 56.329 -0.026 0.000 1.582 66 c CB 0.909 43.417 42.510 -0.004 0.000 2.039 66 c HN 1.154 nan 8.230 nan 0.000 0.466 67 G N 0.382 108.956 108.800 -0.376 0.000 2.176 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 67 G C 0.328 175.160 174.900 -0.113 0.000 1.024 67 G CA 0.432 45.145 45.100 -0.645 0.000 0.755 67 G HN 0.643 nan 8.290 nan 0.000 0.507 68 F N 0.431 120.215 119.950 -0.277 0.000 2.091 68 F HA 0.058 4.586 4.527 0.000 0.000 0.299 68 F C 1.909 177.620 175.800 -0.148 0.000 1.103 68 F CA 1.860 59.718 58.000 -0.237 0.000 1.228 68 F CB -0.123 38.631 39.000 -0.409 0.000 0.984 68 F HN 0.461 nan 8.300 nan 0.000 0.477 69 H N -1.828 117.412 119.070 0.284 0.000 2.476 69 H HA 0.461 5.017 4.556 0.000 0.000 0.328 69 H C 0.904 176.446 175.328 0.357 0.000 1.073 69 H CA -0.253 55.959 56.048 0.274 0.000 1.229 69 H CB 1.597 31.518 29.762 0.265 0.000 1.432 69 H HN 0.071 nan 8.280 nan 0.000 0.477 70 A N 3.832 126.956 122.820 0.507 0.000 1.908 70 A HA -0.210 4.110 4.320 0.000 0.000 0.218 70 A C 2.178 180.194 177.584 0.720 0.000 1.181 70 A CA 1.663 54.093 52.037 0.655 0.000 0.627 70 A CB -0.329 19.064 19.000 0.654 0.000 0.818 70 A HN 0.874 nan 8.150 nan 0.000 0.445 71 R N 0.105 120.831 120.500 0.377 0.000 2.276 71 R HA 0.054 4.394 4.340 0.000 0.000 0.203 71 R C -0.202 176.205 176.300 0.179 0.000 1.017 71 R CA 0.852 57.017 56.100 0.110 0.000 1.010 71 R CB -0.312 29.815 30.300 -0.288 0.000 0.900 71 R HN 0.477 nan 8.270 nan 0.000 0.469 72 E N 1.139 121.607 120.200 0.447 0.000 2.110 72 E HA -0.018 4.332 4.350 0.000 0.000 0.300 72 E C -0.305 176.711 176.600 0.694 0.000 1.278 72 E CA -0.478 56.253 56.400 0.552 0.000 1.365 72 E CB 0.019 30.041 29.700 0.537 0.000 1.283 72 E HN 0.352 nan 8.360 nan 0.000 0.490 73 W N 0.533 121.951 121.300 0.196 0.000 2.392 73 W HA -0.114 4.546 4.660 0.000 0.000 0.279 73 W C 1.759 178.418 176.519 0.233 0.000 1.225 73 W CA 0.008 57.365 57.345 0.021 0.000 1.233 73 W CB -0.390 28.733 29.460 -0.562 0.000 1.122 73 W HN 0.436 nan 8.180 nan 0.000 0.561 74 I N -0.109 120.766 120.570 0.507 0.000 2.614 74 I HA -0.206 3.965 4.170 0.000 0.000 0.258 74 I C 2.571 178.983 176.117 0.491 0.000 1.189 74 I CA 1.555 63.192 61.300 0.562 0.000 1.462 74 I CB -0.800 37.461 38.000 0.435 0.000 1.092 74 I HN -0.142 nan 8.210 nan 0.000 0.442 75 S N 0.100 116.086 115.700 0.477 0.000 2.348 75 S HA -0.264 4.206 4.470 0.000 0.000 0.221 75 S C 2.106 176.902 174.600 0.327 0.000 1.033 75 S CA 1.821 60.232 58.200 0.352 0.000 1.010 75 S CB -0.477 62.855 63.200 0.219 0.000 0.891 75 S HN 0.657 nan 8.310 nan 0.000 0.442 76 H N 1.423 120.613 119.070 0.200 0.000 2.352 76 H HA 0.092 4.648 4.556 0.000 0.000 0.299 76 H C 2.416 177.839 175.328 0.157 0.000 1.097 76 H CA 1.473 57.578 56.048 0.095 0.000 1.311 76 H CB -0.883 28.814 29.762 -0.109 0.000 1.377 76 H HN 0.501 nan 8.280 nan 0.000 0.504 77 A N 0.460 123.535 122.820 0.426 0.000 1.933 77 A HA -0.176 4.144 4.320 0.000 0.000 0.218 77 A C 2.184 179.979 177.584 0.351 0.000 1.175 77 A CA 1.478 53.730 52.037 0.359 0.000 0.628 77 A CB -0.947 18.320 19.000 0.446 0.000 0.814 77 A HN 0.425 nan 8.150 nan 0.000 0.444 78 F N 0.144 120.242 119.950 0.246 0.000 2.146 78 F HA -0.179 4.348 4.527 0.000 0.000 0.298 78 F C 2.431 178.391 175.800 0.266 0.000 1.096 78 F CA 1.331 59.468 58.000 0.229 0.000 1.275 78 F CB -0.734 38.347 39.000 0.135 0.000 1.008 78 F HN 0.285 nan 8.300 nan 0.000 0.480 79 c N 0.548 119.187 118.600 0.065 0.000 2.413 79 c HA -0.210 4.360 4.570 0.000 0.000 0.277 79 c C 2.763 176.900 174.090 0.078 0.000 1.265 79 c CA 1.477 57.800 56.329 -0.011 0.000 1.752 79 c CB -1.228 41.335 42.510 0.087 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.221 118.603 119.800 0.039 0.000 2.050 80 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 80 Q C 2.280 178.450 176.000 0.283 0.000 0.980 80 Q CA 1.640 57.388 55.803 -0.091 0.000 0.840 80 Q CB -0.317 28.104 28.738 -0.527 0.000 0.898 80 Q HN 0.826 nan 8.270 nan 0.000 0.424 81 W N 0.644 121.988 121.300 0.074 0.000 2.338 81 W HA -0.255 4.405 4.660 0.000 0.000 0.304 81 W C 1.886 178.329 176.519 -0.127 0.000 1.212 81 W CA 1.341 58.693 57.345 0.011 0.000 1.264 81 W CB -0.461 28.997 29.460 -0.004 0.000 1.142 81 W HN 0.176 nan 8.180 nan 0.000 0.512 82 F N 0.984 120.823 119.950 -0.185 0.000 2.095 82 F HA -0.261 4.266 4.527 0.000 0.000 0.298 82 F C 2.183 177.896 175.800 -0.146 0.000 1.104 82 F CA 2.564 60.394 58.000 -0.284 0.000 1.232 82 F CB -0.820 37.848 39.000 -0.553 0.000 0.987 82 F HN -0.313 nan 8.300 nan 0.000 0.475 83 V N 1.148 121.126 119.914 0.106 0.000 2.343 83 V HA -0.296 3.824 4.120 0.000 0.000 0.247 83 V C 2.561 178.624 176.094 -0.052 0.000 1.051 83 V CA 2.267 64.622 62.300 0.090 0.000 1.036 83 V CB -0.875 31.175 31.823 0.377 0.000 0.654 83 V HN 0.364 nan 8.190 nan 0.000 0.451 84 R N 0.425 120.898 120.500 -0.044 0.000 2.073 84 R HA -0.248 4.092 4.340 0.000 0.000 0.234 84 R C 2.342 178.449 176.300 -0.321 0.000 1.134 84 R CA 2.185 58.148 56.100 -0.229 0.000 0.952 84 R CB -0.290 29.633 30.300 -0.627 0.000 0.850 84 R HN 0.587 nan 8.270 nan 0.000 0.433 85 E N 0.310 120.267 120.200 -0.404 0.000 2.085 85 E HA -0.187 4.164 4.350 0.000 0.000 0.194 85 E C 1.725 178.159 176.600 -0.277 0.000 0.994 85 E CA 1.756 57.958 56.400 -0.330 0.000 0.801 85 E CB -0.235 29.302 29.700 -0.272 0.000 0.743 85 E HN 0.469 nan 8.360 nan 0.000 0.453 86 A N 0.403 122.976 122.820 -0.410 0.000 1.865 86 A HA -0.177 4.143 4.320 0.000 0.000 0.217 86 A C 2.523 180.052 177.584 -0.090 0.000 1.191 86 A CA 2.380 54.232 52.037 -0.308 0.000 0.623 86 A CB -1.151 17.575 19.000 -0.456 0.000 0.826 86 A HN 0.422 nan 8.150 nan 0.000 0.444 87 V N -2.267 117.587 119.914 -0.099 0.000 2.591 87 V HA -0.050 4.071 4.120 0.000 0.000 0.249 87 V C 2.196 178.304 176.094 0.024 0.000 1.053 87 V CA 1.571 63.854 62.300 -0.029 0.000 1.068 87 V CB -0.820 30.967 31.823 -0.060 0.000 0.689 87 V HN 0.440 nan 8.190 nan 0.000 0.462 88 L N 1.602 122.804 121.223 -0.035 0.000 2.109 88 L HA -0.048 4.293 4.340 0.000 0.000 0.207 88 L C 2.794 179.702 176.870 0.063 0.000 1.086 88 L CA 2.010 56.837 54.840 -0.021 0.000 0.760 88 L CB -0.911 41.079 42.059 -0.116 0.000 0.910 88 L HN 0.627 nan 8.230 nan 0.000 0.437 89 T N -4.402 110.187 114.554 0.058 0.000 3.081 89 T HA -0.071 4.279 4.350 0.000 0.000 0.250 89 T C 0.574 175.365 174.700 0.153 0.000 1.100 89 T CA -0.315 61.851 62.100 0.110 0.000 1.038 89 T CB -0.432 68.451 68.868 0.026 0.000 0.962 89 T HN 0.126 nan 8.240 nan 0.000 0.516 90 Y N 2.431 122.755 120.300 0.040 0.000 2.632 90 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 90 Y C 1.426 177.260 175.900 -0.111 0.000 1.174 90 Y CA 0.807 58.895 58.100 -0.021 0.000 1.469 90 Y CB -0.156 38.291 38.460 -0.022 0.000 1.242 90 Y HN 0.396 nan 8.280 nan 0.000 0.540 91 G N 3.665 111.853 108.800 -1.021 0.000 2.195 91 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 91 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 91 G C 0.258 174.549 174.900 -1.015 0.000 0.984 91 G CA 0.617 45.072 45.100 -1.075 0.000 0.633 91 G HN 0.721 nan 8.290 nan 0.000 0.525 92 Y N -0.409 119.753 120.300 -0.230 0.000 2.723 92 Y HA 0.428 4.979 4.550 0.000 0.000 0.272 92 Y C 1.210 177.028 175.900 -0.137 0.000 1.142 92 Y CA 0.192 58.202 58.100 -0.150 0.000 1.217 92 Y CB 0.519 38.917 38.460 -0.103 0.000 1.391 92 Y HN 0.172 nan 8.280 nan 0.000 0.479 93 E N 1.882 122.083 120.200 0.001 0.000 2.130 93 E HA 0.098 4.449 4.350 0.000 0.000 0.284 93 E C 0.894 177.404 176.600 -0.150 0.000 1.018 93 E CA 0.353 56.725 56.400 -0.045 0.000 0.817 93 E CB 1.535 31.228 29.700 -0.012 0.000 1.078 93 E HN 0.382 nan 8.360 nan 0.000 0.396 94 S N 5.054 120.638 115.700 -0.193 0.000 2.370 94 S HA -0.207 4.263 4.470 0.000 0.000 0.226 94 S C 1.520 175.884 174.600 -0.394 0.000 1.033 94 S CA 1.037 59.055 58.200 -0.303 0.000 1.011 94 S CB -0.373 62.619 63.200 -0.347 0.000 0.852 94 S HN 0.642 nan 8.310 nan 0.000 0.457 95 H N 0.444 119.325 119.070 -0.316 0.000 2.326 95 H HA 0.051 4.607 4.556 0.000 0.000 0.301 95 H C 2.214 176.895 175.328 -1.079 0.000 1.081 95 H CA 1.881 57.557 56.048 -0.620 0.000 1.334 95 H CB -0.526 28.918 29.762 -0.530 0.000 1.385 95 H HN 0.484 nan 8.280 nan 0.000 0.504 96 M N 0.806 120.081 119.600 -0.543 0.000 2.213 96 M HA -0.112 4.368 4.480 0.000 0.000 0.263 96 M C 2.032 178.306 176.300 -0.045 0.000 1.062 96 M CA 1.390 56.526 55.300 -0.274 0.000 1.105 96 M CB -0.420 32.164 32.600 -0.027 0.000 1.385 96 M HN 0.026 nan 8.290 nan 0.000 0.417 97 T N 0.049 114.514 114.554 -0.149 0.000 2.708 97 T HA -0.191 4.159 4.350 0.000 0.000 0.266 97 T C 1.692 176.391 174.700 -0.001 0.000 1.037 97 T CA 1.804 63.809 62.100 -0.158 0.000 1.146 97 T CB -0.314 68.320 68.868 -0.390 0.000 0.865 97 T HN 0.600 nan 8.240 nan 0.000 0.435 98 E N 0.295 120.443 120.200 -0.086 0.000 2.077 98 E HA -0.112 4.238 4.350 0.000 0.000 0.193 98 E C 1.901 178.639 176.600 0.229 0.000 0.989 98 E CA 0.999 57.415 56.400 0.028 0.000 0.800 98 E CB -0.253 29.436 29.700 -0.018 0.000 0.746 98 E HN 0.627 nan 8.360 nan 0.000 0.452 99 F N 0.734 120.766 119.950 0.137 0.000 2.043 99 F HA -0.260 4.268 4.527 0.000 0.000 0.297 99 F C 2.375 178.234 175.800 0.099 0.000 1.121 99 F CA 0.582 58.666 58.000 0.140 0.000 1.199 99 F CB -0.202 38.986 39.000 0.313 0.000 0.968 99 F HN 0.087 nan 8.300 nan 0.000 0.478 100 L N -0.357 121.109 121.223 0.405 0.000 2.291 100 L HA -0.152 4.189 4.340 0.000 0.000 0.214 100 L C 1.855 178.820 176.870 0.157 0.000 1.120 100 L CA 0.457 55.451 54.840 0.258 0.000 0.799 100 L CB -0.632 41.576 42.059 0.248 0.000 0.925 100 L HN 0.171 nan 8.230 nan 0.000 0.446 101 N N 0.473 119.303 118.700 0.216 0.000 2.216 101 N HA -0.109 4.631 4.740 0.000 0.000 0.183 101 N C 1.714 177.271 175.510 0.077 0.000 1.017 101 N CA 1.152 54.288 53.050 0.143 0.000 0.861 101 N CB 0.089 38.660 38.487 0.140 0.000 0.986 101 N HN 0.344 nan 8.380 nan 0.000 0.428 102 K N -0.244 120.206 120.400 0.083 0.000 2.242 102 K HA 0.117 4.437 4.320 0.000 0.000 0.200 102 K C 0.129 176.731 176.600 0.003 0.000 1.050 102 K CA 0.391 56.706 56.287 0.046 0.000 0.981 102 K CB 0.303 32.841 32.500 0.064 0.000 0.795 102 K HN 0.094 nan 8.250 nan 0.000 0.477 103 L N -2.372 118.832 121.223 -0.032 0.000 2.322 103 L HA 0.575 4.916 4.340 0.000 0.000 0.252 103 L C -1.345 175.419 176.870 -0.176 0.000 1.055 103 L CA -1.091 53.677 54.840 -0.120 0.000 0.849 103 L CB 1.083 43.018 42.059 -0.206 0.000 1.446 103 L HN -0.279 nan 8.230 nan 0.000 0.416 104 D N 0.460 120.727 120.400 -0.222 0.000 2.185 104 D HA 0.468 5.108 4.640 0.000 0.000 0.247 104 D C -1.234 174.857 176.300 -0.348 0.000 1.027 104 D CA 0.279 54.119 54.000 -0.266 0.000 0.861 104 D CB 1.793 42.385 40.800 -0.346 0.000 1.202 104 D HN 0.382 nan 8.370 nan 0.000 0.453 105 F N 1.385 121.286 119.950 -0.082 0.000 2.405 105 F HA 0.240 4.767 4.527 0.000 0.000 0.355 105 F C 0.207 175.923 175.800 -0.140 0.000 1.121 105 F CA -0.787 57.198 58.000 -0.025 0.000 1.112 105 F CB 0.686 39.780 39.000 0.157 0.000 1.126 105 F HN 0.186 nan 8.300 nan 0.000 0.481 106 Y N 3.127 123.526 120.300 0.164 0.000 2.425 106 Y HA 0.421 4.971 4.550 0.000 0.000 0.347 106 Y C -0.179 175.543 175.900 -0.298 0.000 0.976 106 Y CA -0.771 57.305 58.100 -0.040 0.000 1.190 106 Y CB 0.792 39.250 38.460 -0.003 0.000 1.136 106 Y HN 0.180 nan 8.280 nan 0.000 0.517 107 V N 6.330 126.225 119.914 -0.033 0.000 2.347 107 V HA 0.217 4.337 4.120 0.000 0.000 0.280 107 V C -0.238 175.810 176.094 -0.077 0.000 1.021 107 V CA -0.846 61.393 62.300 -0.101 0.000 0.847 107 V CB 1.545 33.390 31.823 0.037 0.000 0.990 107 V HN 0.625 nan 8.190 nan 0.000 0.444 108 L N 8.289 129.424 121.223 -0.147 0.000 2.287 108 L HA 0.396 4.736 4.340 0.000 0.000 0.280 108 L C -1.571 175.352 176.870 0.089 0.000 1.055 108 L CA -1.834 53.006 54.840 0.001 0.000 0.863 108 L CB 2.197 44.277 42.059 0.034 0.000 1.245 108 L HN 0.440 nan 8.230 nan 0.000 0.432 109 P HA -0.086 nan 4.420 nan 0.000 0.216 109 P C -0.430 176.955 177.300 0.142 0.000 1.153 109 P CA 0.894 64.121 63.100 0.212 0.000 0.848 109 P CB 0.295 32.221 31.700 0.377 0.000 0.787 110 V N -0.333 119.682 119.914 0.170 0.000 2.567 110 V HA 0.129 4.250 4.120 0.000 0.000 0.298 110 V C 0.697 176.776 176.094 -0.025 0.000 1.047 110 V CA -0.456 61.858 62.300 0.024 0.000 0.880 110 V CB 1.829 33.707 31.823 0.091 0.000 1.009 110 V HN -0.145 nan 8.190 nan 0.000 0.429 111 L N 3.921 125.109 121.223 -0.059 0.000 2.071 111 L HA 0.307 4.648 4.340 0.000 0.000 0.201 111 L C 1.377 178.152 176.870 -0.159 0.000 1.076 111 L CA 1.740 56.516 54.840 -0.106 0.000 0.755 111 L CB -0.164 41.770 42.059 -0.209 0.000 0.915 111 L HN 0.727 nan 8.230 nan 0.000 0.445 112 N N 0.347 118.971 118.700 -0.126 0.000 3.124 112 N HA 0.094 4.834 4.740 0.000 0.000 0.284 112 N C 0.932 176.444 175.510 0.002 0.000 1.209 112 N CA 0.223 53.245 53.050 -0.046 0.000 1.149 112 N CB -0.311 38.203 38.487 0.045 0.000 1.434 112 N HN 0.400 nan 8.380 nan 0.000 0.529 113 I N 0.205 120.673 120.570 -0.170 0.000 2.252 113 I HA -0.207 3.963 4.170 0.000 0.000 0.245 113 I C 1.273 177.311 176.117 -0.132 0.000 1.102 113 I CA 0.776 61.864 61.300 -0.354 0.000 1.385 113 I CB 0.046 37.515 38.000 -0.886 0.000 1.064 113 I HN 0.277 nan 8.210 nan 0.000 0.414 114 D N 1.071 121.433 120.400 -0.063 0.000 2.104 114 D HA -0.151 4.489 4.640 0.000 0.000 0.194 114 D C 2.227 178.615 176.300 0.146 0.000 0.994 114 D CA 1.677 55.699 54.000 0.036 0.000 0.830 114 D CB -0.716 40.124 40.800 0.066 0.000 0.959 114 D HN 0.399 nan 8.370 nan 0.000 0.452 115 G N -0.268 108.670 108.800 0.230 0.000 2.418 115 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 115 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 115 G C 1.596 176.802 174.900 0.509 0.000 1.158 115 G CA 0.596 45.947 45.100 0.418 0.000 0.771 115 G HN 0.249 nan 8.290 nan 0.000 0.545 116 Y N 1.364 121.852 120.300 0.314 0.000 2.165 116 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 116 Y C 2.596 178.716 175.900 0.367 0.000 1.155 116 Y CA 1.202 59.510 58.100 0.346 0.000 1.164 116 Y CB -0.265 38.338 38.460 0.238 0.000 0.978 116 Y HN 0.198 nan 8.280 nan 0.000 0.513 117 I N -1.313 119.392 120.570 0.226 0.000 2.226 117 I HA -0.359 3.811 4.170 0.000 0.000 0.245 117 I C 2.074 178.313 176.117 0.204 0.000 1.100 117 I CA 1.682 63.063 61.300 0.135 0.000 1.374 117 I CB -0.594 37.480 38.000 0.122 0.000 1.057 117 I HN 0.213 nan 8.210 nan 0.000 0.413 118 Y N 1.839 122.189 120.300 0.084 0.000 2.274 118 Y HA -0.291 4.259 4.550 0.000 0.000 0.290 118 Y C 2.874 178.836 175.900 0.103 0.000 1.145 118 Y CA 2.013 60.115 58.100 0.002 0.000 1.203 118 Y CB -0.420 37.903 38.460 -0.229 0.000 0.984 118 Y HN 0.304 nan 8.280 nan 0.000 0.533 119 T N -4.125 110.621 114.554 0.320 0.000 3.035 119 T HA -0.187 4.163 4.350 0.000 0.000 0.268 119 T C 1.460 176.293 174.700 0.223 0.000 1.109 119 T CA 1.060 63.342 62.100 0.303 0.000 1.119 119 T CB -0.677 68.518 68.868 0.546 0.000 0.900 119 T HN 0.450 nan 8.240 nan 0.000 0.503 120 W N 2.166 123.491 121.300 0.042 0.000 2.640 120 W HA 0.169 4.829 4.660 0.000 0.000 0.268 120 W C 2.711 179.211 176.519 -0.033 0.000 1.263 120 W CA 1.046 58.396 57.345 0.008 0.000 1.344 120 W CB 0.005 29.363 29.460 -0.170 0.000 1.093 120 W HN 0.469 nan 8.180 nan 0.000 0.603 121 T N -4.441 110.166 114.554 0.087 0.000 3.000 121 T HA 0.186 4.536 4.350 0.000 0.000 0.248 121 T C 1.590 176.191 174.700 -0.164 0.000 1.034 121 T CA 0.513 62.605 62.100 -0.014 0.000 1.060 121 T CB 0.393 69.254 68.868 -0.013 0.000 0.983 121 T HN -0.196 nan 8.240 nan 0.000 0.482 122 K N 0.480 120.665 120.400 -0.358 0.000 2.770 122 K HA 0.262 4.582 4.320 0.000 0.000 0.195 122 K C -0.615 175.754 176.600 -0.385 0.000 1.515 122 K CA 0.208 56.199 56.287 -0.494 0.000 1.199 122 K CB 0.830 32.736 32.500 -0.991 0.000 1.681 122 K HN 0.280 nan 8.250 nan 0.000 0.586 123 N N 1.055 119.523 118.700 -0.387 0.000 2.594 123 N HA 0.125 4.865 4.740 0.000 0.000 0.280 123 N C 0.129 175.669 175.510 0.050 0.000 1.156 123 N CA 0.015 53.022 53.050 -0.071 0.000 0.831 123 N CB 1.449 40.027 38.487 0.152 0.000 1.379 123 N HN -0.127 nan 8.380 nan 0.000 0.536 124 R N 3.013 123.492 120.500 -0.036 0.000 2.159 124 R HA 0.114 4.454 4.340 0.000 0.000 0.237 124 R C 0.962 177.213 176.300 -0.080 0.000 1.131 124 R CA 1.631 57.654 56.100 -0.129 0.000 0.982 124 R CB -0.000 30.138 30.300 -0.270 0.000 0.868 124 R HN 0.558 nan 8.270 nan 0.000 0.453 125 M N -0.552 119.063 119.600 0.025 0.000 2.453 125 M HA 0.076 4.556 4.480 0.000 0.000 0.239 125 M C -0.274 176.077 176.300 0.084 0.000 1.151 125 M CA -0.367 54.939 55.300 0.009 0.000 0.989 125 M CB -0.632 31.983 32.600 0.026 0.000 1.548 125 M HN 0.191 nan 8.290 nan 0.000 0.479 126 W N 1.773 123.111 121.300 0.064 0.000 2.158 126 W HA -0.007 4.653 4.660 0.000 0.000 0.339 126 W C 1.064 177.630 176.519 0.079 0.000 1.294 126 W CA 0.672 58.097 57.345 0.133 0.000 1.231 126 W CB 0.782 30.447 29.460 0.341 0.000 1.143 126 W HN 0.296 nan 8.180 nan 0.000 0.571 127 R N 2.410 122.539 120.500 -0.617 0.000 2.302 127 R HA 0.093 4.434 4.340 0.000 0.000 0.187 127 R C 0.528 176.721 176.300 -0.178 0.000 0.904 127 R CA 0.139 56.042 56.100 -0.329 0.000 1.105 127 R CB 0.230 30.283 30.300 -0.412 0.000 1.239 127 R HN 0.325 nan 8.270 nan 0.000 0.620 128 K N 0.831 120.907 120.400 -0.540 0.000 2.440 128 K HA 0.134 4.454 4.320 0.000 0.000 0.252 128 K C 0.428 177.203 176.600 0.292 0.000 1.044 128 K CA 0.161 56.403 56.287 -0.075 0.000 0.962 128 K CB 0.505 32.914 32.500 -0.151 0.000 1.269 128 K HN 0.153 nan 8.250 nan 0.000 0.505 129 T N -0.960 113.738 114.554 0.240 0.000 2.715 129 T HA 0.169 4.519 4.350 0.000 0.000 0.320 129 T C 0.774 175.638 174.700 0.274 0.000 1.046 129 T CA -0.396 61.834 62.100 0.216 0.000 0.983 129 T CB 0.428 69.330 68.868 0.056 0.000 1.183 129 T HN 0.345 nan 8.240 nan 0.000 0.522 130 R N 0.397 120.934 120.500 0.062 0.000 2.629 130 R HA 0.271 4.611 4.340 0.000 0.000 0.386 130 R C 0.493 176.630 176.300 -0.271 0.000 1.071 130 R CA -0.242 55.810 56.100 -0.080 0.000 1.104 130 R CB -0.131 30.103 30.300 -0.110 0.000 1.370 130 R HN 0.845 nan 8.270 nan 0.000 0.574 131 S N 0.358 115.737 115.700 -0.535 0.000 2.592 131 S HA 0.219 4.689 4.470 0.000 0.000 0.271 131 S C 0.728 174.892 174.600 -0.726 0.000 1.326 131 S CA -0.449 56.897 58.200 -1.423 0.000 1.024 131 S CB 1.240 63.762 63.200 -1.130 0.000 0.921 131 S HN 0.260 nan 8.310 nan 0.000 0.527 132 T N 0.654 114.800 114.554 -0.680 0.000 2.882 132 T HA 0.417 4.767 4.350 0.000 0.000 0.287 132 T C -0.431 174.199 174.700 -0.115 0.000 1.014 132 T CA -0.896 61.092 62.100 -0.187 0.000 1.049 132 T CB 0.098 68.977 68.868 0.019 0.000 1.001 132 T HN 0.670 nan 8.240 nan 0.000 0.525 133 N N 0.530 119.199 118.700 -0.051 0.000 2.296 133 N HA 0.516 5.256 4.740 0.000 0.000 0.294 133 N C -0.564 174.938 175.510 -0.014 0.000 1.033 133 N CA -0.556 52.480 53.050 -0.023 0.000 0.839 133 N CB 2.041 40.489 38.487 -0.066 0.000 1.395 133 N HN 0.996 nan 8.380 nan 0.000 0.479 134 A N 0.384 123.209 122.820 0.008 0.000 2.511 134 A HA 0.475 4.795 4.320 0.000 0.000 0.242 134 A C 1.317 178.898 177.584 -0.005 0.000 1.069 134 A CA 0.873 52.916 52.037 0.010 0.000 0.763 134 A CB -0.453 18.561 19.000 0.023 0.000 1.001 134 A HN 0.993 nan 8.150 nan 0.000 0.498 135 G N 0.656 109.454 108.800 -0.004 0.000 2.159 135 G HA2 -0.078 3.882 3.960 0.000 0.000 0.256 135 G HA3 -0.078 3.882 3.960 0.000 0.000 0.256 135 G C 0.427 175.314 174.900 -0.021 0.000 0.977 135 G CA 1.090 46.184 45.100 -0.010 0.000 0.652 135 G HN 2.014 nan 8.290 nan 0.000 0.531 136 T N -1.956 112.582 114.554 -0.027 0.000 2.821 136 T HA 0.596 4.946 4.350 0.000 0.000 0.306 136 T C 1.342 176.026 174.700 -0.026 0.000 1.313 136 T CA 1.137 63.215 62.100 -0.035 0.000 1.012 136 T CB 1.133 69.961 68.868 -0.067 0.000 1.298 136 T HN 0.837 nan 8.240 nan 0.000 0.502 137 T N -0.637 113.906 114.554 -0.019 0.000 3.081 137 T HA 0.202 4.552 4.350 0.000 0.000 0.250 137 T C 1.007 175.702 174.700 -0.008 0.000 1.100 137 T CA -0.015 62.079 62.100 -0.009 0.000 1.038 137 T CB -0.751 68.118 68.868 0.001 0.000 0.962 137 T HN 0.555 nan 8.240 nan 0.000 0.516 138 c N 2.982 121.569 118.600 -0.021 0.000 2.653 138 c HA 0.453 5.023 4.570 0.000 0.000 0.421 138 c C 0.546 174.635 174.090 -0.002 0.000 1.334 138 c CA -1.047 55.278 56.329 -0.005 0.000 1.885 138 c CB -1.026 41.453 42.510 -0.050 0.000 2.645 138 c HN 0.479 nan 8.230 nan 0.000 0.601 139 I N 3.042 123.658 120.570 0.077 0.000 2.460 139 I HA 0.666 4.836 4.170 0.000 0.000 0.298 139 I C 0.641 176.884 176.117 0.210 0.000 0.989 139 I CA 0.685 62.026 61.300 0.069 0.000 1.173 139 I CB 0.629 38.605 38.000 -0.039 0.000 1.338 139 I HN 1.013 nan 8.210 nan 0.000 0.456 140 G N 4.183 113.052 108.800 0.115 0.000 2.675 140 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 140 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 140 G C -0.715 174.308 174.900 0.206 0.000 1.215 140 G CA -0.945 44.264 45.100 0.182 0.000 0.777 140 G HN 0.651 nan 8.290 nan 0.000 0.638 141 T N 1.071 115.719 114.554 0.156 0.000 2.887 141 T HA 0.524 4.874 4.350 0.000 0.000 0.288 141 T C -0.542 174.214 174.700 0.092 0.000 1.021 141 T CA -0.384 61.804 62.100 0.146 0.000 1.000 141 T CB 1.853 70.728 68.868 0.011 0.000 1.034 141 T HN 0.742 nan 8.240 nan 0.000 0.467 142 D N 3.552 124.006 120.400 0.090 0.000 2.338 142 D HA 0.148 4.788 4.640 0.000 0.000 0.255 142 D C -1.120 175.300 176.300 0.201 0.000 1.237 142 D CA -2.141 51.956 54.000 0.160 0.000 0.883 142 D CB 1.308 42.199 40.800 0.152 0.000 1.087 142 D HN 0.099 nan 8.370 nan 0.000 0.485 143 P HA -0.147 nan 4.420 nan 0.000 0.218 143 P C 0.697 178.279 177.300 0.471 0.000 1.148 143 P CA 0.752 63.956 63.100 0.173 0.000 0.822 143 P CB 0.355 32.026 31.700 -0.047 0.000 0.784 144 N N -0.441 118.603 118.700 0.574 0.000 2.362 144 N HA 0.014 4.754 4.740 0.000 0.000 0.211 144 N C 0.833 176.600 175.510 0.428 0.000 1.170 144 N CA 0.078 53.489 53.050 0.601 0.000 0.828 144 N CB -0.257 38.538 38.487 0.514 0.000 1.034 144 N HN -0.117 nan 8.380 nan 0.000 0.475 145 R N -0.864 119.846 120.500 0.351 0.000 2.535 145 R HA 0.230 4.570 4.340 0.000 0.000 0.323 145 R C 0.370 176.852 176.300 0.303 0.000 0.979 145 R CA -0.060 56.182 56.100 0.237 0.000 1.120 145 R CB -0.292 30.064 30.300 0.093 0.000 1.306 145 R HN 0.261 nan 8.270 nan 0.000 0.540 146 N N 0.014 118.914 118.700 0.333 0.000 2.187 146 N HA 0.114 4.854 4.740 0.000 0.000 0.212 146 N C -0.634 174.827 175.510 -0.081 0.000 1.152 146 N CA -0.042 53.107 53.050 0.165 0.000 0.872 146 N CB 0.472 38.919 38.487 -0.067 0.000 1.025 146 N HN -0.109 nan 8.380 nan 0.000 0.514 147 F N 0.740 120.748 119.950 0.097 0.000 2.380 147 F HA 0.189 4.716 4.527 0.000 0.000 0.321 147 F C 1.065 176.868 175.800 0.005 0.000 1.103 147 F CA -0.778 57.167 58.000 -0.090 0.000 1.067 147 F CB 0.664 39.631 39.000 -0.056 0.000 1.265 147 F HN -0.145 nan 8.300 nan 0.000 0.517 148 D N 1.783 122.199 120.400 0.026 0.000 2.801 148 D HA 0.335 4.975 4.640 0.000 0.000 0.232 148 D C -0.872 175.618 176.300 0.315 0.000 1.128 148 D CA 0.204 54.284 54.000 0.134 0.000 1.003 148 D CB -0.468 40.381 40.800 0.082 0.000 1.110 148 D HN 0.510 nan 8.370 nan 0.000 0.477 149 A N 0.625 123.573 122.820 0.214 0.000 2.545 149 A HA 0.585 4.906 4.320 0.000 0.000 0.300 149 A C 1.023 178.250 177.584 -0.596 0.000 1.252 149 A CA -0.331 51.653 52.037 -0.088 0.000 0.753 149 A CB 0.616 19.764 19.000 0.247 0.000 1.144 149 A HN 0.339 nan 8.150 nan 0.000 0.457 150 G N 1.283 109.553 108.800 -0.884 0.000 2.421 150 G HA2 -0.278 3.682 3.960 0.000 0.000 0.300 150 G HA3 -0.278 3.682 3.960 0.000 0.000 0.300 150 G C 0.250 175.068 174.900 -0.137 0.000 0.974 150 G CA 0.722 45.494 45.100 -0.547 0.000 1.062 150 G HN 1.527 nan 8.290 nan 0.000 0.514 151 W N -0.585 120.617 121.300 -0.164 0.000 2.385 151 W HA 0.301 4.961 4.660 0.000 0.000 0.336 151 W C 1.270 177.756 176.519 -0.054 0.000 1.351 151 W CA 0.466 57.762 57.345 -0.082 0.000 1.295 151 W CB -0.046 29.370 29.460 -0.074 0.000 1.239 151 W HN 0.948 nan 8.180 nan 0.000 0.565 152 c N 5.183 123.213 118.600 -0.950 0.000 4.331 152 c HA -0.303 4.267 4.570 0.000 0.000 0.293 152 c C 1.990 175.796 174.090 -0.474 0.000 1.436 152 c CA 2.007 57.757 56.329 -0.965 0.000 1.993 152 c CB -2.536 38.905 42.510 -1.781 0.000 1.266 152 c HN 0.937 nan 8.230 nan 0.000 0.795 153 T N -4.469 109.933 114.554 -0.255 0.000 3.037 153 T HA 0.337 4.688 4.350 0.000 0.000 0.252 153 T C 0.580 175.236 174.700 -0.072 0.000 1.073 153 T CA 1.226 63.252 62.100 -0.124 0.000 1.091 153 T CB 0.500 69.341 68.868 -0.044 0.000 0.935 153 T HN 0.837 nan 8.240 nan 0.000 0.488 154 T N -0.817 113.699 114.554 -0.062 0.000 2.885 154 T HA 0.489 4.840 4.350 0.000 0.000 0.322 154 T C 0.408 175.087 174.700 -0.034 0.000 1.387 154 T CA 0.345 62.429 62.100 -0.026 0.000 1.041 154 T CB 0.966 69.850 68.868 0.026 0.000 1.287 154 T HN 0.884 nan 8.240 nan 0.000 0.491 155 G N 1.175 109.954 108.800 -0.036 0.000 2.283 155 G HA2 0.191 4.151 3.960 0.000 0.000 0.280 155 G HA3 0.191 4.151 3.960 0.000 0.000 0.280 155 G C 0.181 175.036 174.900 -0.075 0.000 1.029 155 G CA 0.481 45.548 45.100 -0.055 0.000 0.840 155 G HN 1.413 nan 8.290 nan 0.000 0.505 156 A N -1.528 121.236 122.820 -0.093 0.000 2.572 156 A HA 0.907 5.228 4.320 0.000 0.000 0.295 156 A C -0.193 177.328 177.584 -0.105 0.000 1.072 156 A CA 0.521 52.491 52.037 -0.111 0.000 0.691 156 A CB 1.585 20.477 19.000 -0.180 0.000 1.291 156 A HN 1.577 nan 8.150 nan 0.000 0.404 157 S N -0.512 115.152 115.700 -0.060 0.000 2.501 157 S HA 0.556 5.026 4.470 0.000 0.000 0.301 157 S C 1.004 175.651 174.600 0.078 0.000 1.096 157 S CA 0.323 58.522 58.200 -0.002 0.000 1.063 157 S CB 1.052 64.269 63.200 0.028 0.000 1.042 157 S HN 1.427 nan 8.310 nan 0.000 0.494 158 T N 0.069 114.664 114.554 0.070 0.000 3.107 158 T HA 0.168 4.518 4.350 0.000 0.000 0.249 158 T C 0.149 174.961 174.700 0.187 0.000 1.096 158 T CA -0.174 62.026 62.100 0.167 0.000 1.012 158 T CB -0.203 68.700 68.868 0.057 0.000 0.977 158 T HN 0.490 nan 8.240 nan 0.000 0.527 159 D N 2.432 122.879 120.400 0.078 0.000 2.313 159 D HA 0.266 4.906 4.640 0.000 0.000 0.239 159 D C -1.823 174.259 176.300 -0.363 0.000 1.142 159 D CA -2.586 51.352 54.000 -0.103 0.000 0.847 159 D CB 1.989 42.748 40.800 -0.067 0.000 1.082 159 D HN -0.030 nan 8.370 nan 0.000 0.480 160 P HA -0.075 nan 4.420 nan 0.000 0.221 160 P C 0.983 178.004 177.300 -0.464 0.000 1.145 160 P CA 0.742 63.136 63.100 -1.177 0.000 0.795 160 P CB 0.244 31.488 31.700 -0.759 0.000 0.775 161 c N -1.965 116.482 118.600 -0.255 0.000 2.594 161 c HA 0.133 4.703 4.570 0.000 0.000 0.265 161 c C 0.908 174.946 174.090 -0.087 0.000 1.351 161 c CA -0.203 56.054 56.329 -0.120 0.000 1.744 161 c CB -1.271 41.191 42.510 -0.081 0.000 1.890 161 c HN 0.197 nan 8.230 nan 0.000 0.551 162 D N 1.080 121.433 120.400 -0.079 0.000 2.313 162 D HA 0.097 4.737 4.640 0.000 0.000 0.247 162 D C 1.107 177.374 176.300 -0.055 0.000 1.094 162 D CA -0.053 53.917 54.000 -0.051 0.000 0.925 162 D CB 0.527 41.313 40.800 -0.022 0.000 1.188 162 D HN 0.162 nan 8.370 nan 0.000 0.430 163 E N -0.049 120.090 120.200 -0.102 0.000 2.265 163 E HA -0.096 4.254 4.350 0.000 0.000 0.196 163 E C 1.167 177.711 176.600 -0.093 0.000 0.996 163 E CA 0.939 57.245 56.400 -0.157 0.000 0.832 163 E CB -0.131 29.461 29.700 -0.180 0.000 0.756 163 E HN 0.522 nan 8.360 nan 0.000 0.491 164 T N -2.058 112.471 114.554 -0.042 0.000 3.243 164 T HA 0.055 4.405 4.350 0.000 0.000 0.264 164 T C 0.284 175.012 174.700 0.047 0.000 1.000 164 T CA -0.711 61.383 62.100 -0.010 0.000 0.901 164 T CB -0.680 68.156 68.868 -0.054 0.000 1.083 164 T HN -0.069 nan 8.240 nan 0.000 0.559 165 Y N 2.294 122.563 120.300 -0.052 0.000 2.810 165 Y HA 0.185 4.736 4.550 0.000 0.000 0.332 165 Y C 1.506 177.415 175.900 0.015 0.000 1.243 165 Y CA -1.438 56.644 58.100 -0.030 0.000 1.537 165 Y CB 0.319 38.764 38.460 -0.025 0.000 1.265 165 Y HN 0.538 nan 8.280 nan 0.000 0.572 166 c N 4.229 122.528 118.600 -0.502 0.000 2.697 166 c HA 0.688 5.258 4.570 0.000 0.000 0.267 166 c C 1.063 174.975 174.090 -0.296 0.000 1.278 166 c CA 0.044 56.170 56.329 -0.339 0.000 1.708 166 c CB -1.487 40.754 42.510 -0.449 0.000 1.860 166 c HN 1.435 nan 8.230 nan 0.000 0.589 167 G N 1.144 109.239 108.800 -1.176 0.000 2.710 167 G HA2 -0.042 3.919 3.960 0.000 0.000 0.668 167 G HA3 -0.042 3.919 3.960 0.000 0.000 0.668 167 G C 0.510 175.362 174.900 -0.080 0.000 1.320 167 G CA 0.345 45.068 45.100 -0.628 0.000 0.860 167 G HN 1.204 nan 8.290 nan 0.000 0.538 168 S N -0.692 115.042 115.700 0.058 0.000 2.470 168 S HA 0.608 5.078 4.470 0.000 0.000 0.225 168 S C 1.081 175.703 174.600 0.037 0.000 1.006 168 S CA 1.744 60.028 58.200 0.140 0.000 0.934 168 S CB 0.167 63.412 63.200 0.076 0.000 0.778 168 S HN 2.516 nan 8.310 nan 0.000 0.517 169 A N 0.129 122.770 122.820 -0.298 0.000 2.586 169 A HA 0.752 5.072 4.320 0.000 0.000 0.291 169 A C -0.630 176.176 177.584 -1.296 0.000 1.062 169 A CA -0.556 50.853 52.037 -1.046 0.000 0.666 169 A CB 0.068 18.723 19.000 -0.574 0.000 1.281 169 A HN 1.010 nan 8.150 nan 0.000 0.421 170 A N 0.351 122.069 122.820 -1.836 0.000 2.546 170 A HA 0.485 4.805 4.320 0.000 0.000 0.243 170 A C 0.679 177.842 177.584 -0.700 0.000 1.063 170 A CA 1.235 52.533 52.037 -1.232 0.000 0.757 170 A CB -0.776 17.691 19.000 -0.888 0.000 0.991 170 A HN 1.474 nan 8.150 nan 0.000 0.503 171 E N 0.778 120.611 120.200 -0.611 0.000 2.868 171 E HA -0.248 4.102 4.350 0.000 0.000 0.278 171 E C 1.179 177.552 176.600 -0.378 0.000 1.009 171 E CA 0.765 56.848 56.400 -0.528 0.000 0.856 171 E CB -2.008 27.399 29.700 -0.488 0.000 1.428 171 E HN 1.080 nan 8.360 nan 0.000 0.423 172 S N -0.559 114.932 115.700 -0.350 0.000 2.447 172 S HA -0.095 4.376 4.470 0.000 0.000 0.233 172 S C 0.812 175.309 174.600 -0.171 0.000 1.006 172 S CA 0.520 58.580 58.200 -0.234 0.000 0.957 172 S CB 0.252 63.332 63.200 -0.201 0.000 0.773 172 S HN 0.181 nan 8.310 nan 0.000 0.507 173 E N 1.610 121.690 120.200 -0.200 0.000 2.283 173 E HA 0.288 4.638 4.350 0.000 0.000 0.278 173 E C 0.530 177.043 176.600 -0.145 0.000 1.027 173 E CA -0.251 56.060 56.400 -0.148 0.000 0.843 173 E CB 1.018 30.622 29.700 -0.161 0.000 1.062 173 E HN 0.354 nan 8.360 nan 0.000 0.401 174 K N 1.775 122.136 120.400 -0.065 0.000 2.103 174 K HA -0.210 4.111 4.320 0.000 0.000 0.207 174 K C 1.455 177.997 176.600 -0.098 0.000 1.048 174 K CA 1.523 57.773 56.287 -0.060 0.000 0.930 174 K CB 0.134 32.635 32.500 0.001 0.000 0.716 174 K HN 0.332 nan 8.250 nan 0.000 0.444 175 E N -0.295 119.839 120.200 -0.109 0.000 2.106 175 E HA -0.128 4.222 4.350 0.000 0.000 0.192 175 E C 2.092 178.586 176.600 -0.176 0.000 0.984 175 E CA 1.803 58.126 56.400 -0.129 0.000 0.806 175 E CB -0.243 29.372 29.700 -0.142 0.000 0.750 175 E HN 0.453 nan 8.360 nan 0.000 0.458 176 T N -0.897 113.486 114.554 -0.286 0.000 2.896 176 T HA -0.058 4.292 4.350 0.000 0.000 0.263 176 T C 1.873 176.280 174.700 -0.488 0.000 1.050 176 T CA 1.093 62.894 62.100 -0.498 0.000 1.140 176 T CB -0.095 68.230 68.868 -0.905 0.000 0.877 176 T HN -0.072 nan 8.240 nan 0.000 0.457 177 K N 2.464 122.644 120.400 -0.366 0.000 2.057 177 K HA 0.170 4.490 4.320 0.000 0.000 0.207 177 K C 2.404 178.909 176.600 -0.159 0.000 1.049 177 K CA 1.548 57.669 56.287 -0.278 0.000 0.931 177 K CB -1.097 31.279 32.500 -0.206 0.000 0.714 177 K HN 0.402 nan 8.250 nan 0.000 0.440 178 A N 0.853 123.612 122.820 -0.103 0.000 1.902 178 A HA -0.115 4.205 4.320 0.000 0.000 0.217 178 A C 2.309 179.925 177.584 0.052 0.000 1.181 178 A CA 1.653 53.680 52.037 -0.017 0.000 0.623 178 A CB -0.747 18.244 19.000 -0.015 0.000 0.818 178 A HN 0.422 nan 8.150 nan 0.000 0.443 179 L N -0.854 120.398 121.223 0.048 0.000 2.027 179 L HA -0.081 4.259 4.340 0.000 0.000 0.206 179 L C 2.838 179.784 176.870 0.127 0.000 1.074 179 L CA 1.414 56.348 54.840 0.157 0.000 0.745 179 L CB -0.393 41.827 42.059 0.269 0.000 0.898 179 L HN 0.383 nan 8.230 nan 0.000 0.433 180 A N -0.298 122.502 122.820 -0.033 0.000 1.908 180 A HA -0.270 4.051 4.320 0.000 0.000 0.218 180 A C 1.874 179.494 177.584 0.060 0.000 1.181 180 A CA 2.076 53.994 52.037 -0.198 0.000 0.627 180 A CB -0.765 17.865 19.000 -0.616 0.000 0.818 180 A HN 0.507 nan 8.150 nan 0.000 0.445 181 D N -1.188 119.227 120.400 0.024 0.000 2.104 181 D HA -0.145 4.495 4.640 0.000 0.000 0.194 181 D C 1.621 177.978 176.300 0.095 0.000 0.994 181 D CA 1.353 55.386 54.000 0.056 0.000 0.830 181 D CB -0.445 40.374 40.800 0.032 0.000 0.959 181 D HN 0.490 nan 8.370 nan 0.000 0.452 182 F N 1.069 121.029 119.950 0.017 0.000 2.134 182 F HA -0.098 4.429 4.527 0.000 0.000 0.299 182 F C 2.191 177.983 175.800 -0.012 0.000 1.097 182 F CA 1.105 59.110 58.000 0.008 0.000 1.264 182 F CB -0.125 38.896 39.000 0.036 0.000 1.001 182 F HN -0.115 nan 8.300 nan 0.000 0.479 183 I N 0.014 120.672 120.570 0.146 0.000 2.252 183 I HA -0.265 3.906 4.170 0.000 0.000 0.245 183 I C 2.483 178.597 176.117 -0.005 0.000 1.102 183 I CA 1.166 62.494 61.300 0.048 0.000 1.385 183 I CB -0.479 37.606 38.000 0.143 0.000 1.064 183 I HN 0.087 nan 8.210 nan 0.000 0.414 184 R N 0.669 121.229 120.500 0.100 0.000 2.096 184 R HA -0.141 4.200 4.340 0.000 0.000 0.235 184 R C 1.763 178.029 176.300 -0.058 0.000 1.127 184 R CA 1.271 57.399 56.100 0.045 0.000 0.968 184 R CB -0.319 30.052 30.300 0.118 0.000 0.861 184 R HN 0.392 nan 8.270 nan 0.000 0.440 185 N N 0.371 118.993 118.700 -0.129 0.000 2.494 185 N HA -0.028 4.712 4.740 0.000 0.000 0.182 185 N C -0.333 175.036 175.510 -0.235 0.000 1.076 185 N CA 0.662 53.607 53.050 -0.176 0.000 0.908 185 N CB 0.167 38.532 38.487 -0.204 0.000 0.967 185 N HN 0.169 nan 8.380 nan 0.000 0.449 186 N N 0.165 118.688 118.700 -0.294 0.000 2.623 186 N HA 0.030 4.770 4.740 0.000 0.000 0.256 186 N C 0.261 175.714 175.510 -0.096 0.000 1.045 186 N CA 0.082 52.989 53.050 -0.238 0.000 0.863 186 N CB 1.585 39.803 38.487 -0.449 0.000 1.182 186 N HN -0.009 nan 8.380 nan 0.000 0.523 187 S N 0.708 116.396 115.700 -0.021 0.000 2.413 187 S HA -0.366 4.105 4.470 0.000 0.000 0.299 187 S C 1.540 176.157 174.600 0.028 0.000 1.395 187 S CA 2.313 60.511 58.200 -0.003 0.000 1.381 187 S CB -1.244 61.952 63.200 -0.006 0.000 1.679 187 S HN 0.652 nan 8.310 nan 0.000 0.753 188 S N 0.798 116.531 115.700 0.055 0.000 2.483 188 S HA 0.434 4.904 4.470 0.000 0.000 0.221 188 S C 0.630 175.315 174.600 0.142 0.000 1.030 188 S CA 0.001 58.261 58.200 0.099 0.000 0.925 188 S CB -0.370 62.911 63.200 0.135 0.000 0.795 188 S HN 0.646 nan 8.310 nan 0.000 0.511 189 I N 2.878 123.542 120.570 0.158 0.000 2.379 189 I HA 0.227 4.397 4.170 0.000 0.000 0.290 189 I C 0.827 177.047 176.117 0.171 0.000 1.063 189 I CA -0.403 61.030 61.300 0.221 0.000 1.351 189 I CB 0.961 39.111 38.000 0.250 0.000 1.410 189 I HN 0.073 nan 8.210 nan 0.000 0.505 190 K N 5.014 125.533 120.400 0.197 0.000 2.360 190 K HA 0.425 4.746 4.320 0.000 0.000 0.196 190 K C 0.100 176.879 176.600 0.297 0.000 1.049 190 K CA 0.163 56.573 56.287 0.205 0.000 1.049 190 K CB 0.978 33.589 32.500 0.185 0.000 0.881 190 K HN 0.647 nan 8.250 nan 0.000 0.542 191 A N 0.573 123.581 122.820 0.313 0.000 2.574 191 A HA 0.576 4.896 4.320 0.000 0.000 0.297 191 A C -2.085 175.760 177.584 0.435 0.000 1.062 191 A CA -0.668 51.598 52.037 0.381 0.000 0.686 191 A CB 1.172 20.387 19.000 0.357 0.000 1.285 191 A HN 0.137 nan 8.150 nan 0.000 0.403 192 Y N 2.088 122.571 120.300 0.304 0.000 2.338 192 Y HA 0.712 5.262 4.550 0.000 0.000 0.333 192 Y C -1.562 174.548 175.900 0.350 0.000 0.968 192 Y CA -0.919 57.379 58.100 0.330 0.000 1.123 192 Y CB 1.385 39.980 38.460 0.224 0.000 1.165 192 Y HN 0.603 nan 8.280 nan 0.000 0.452 193 L N 6.178 127.231 121.223 -0.284 0.000 2.349 193 L HA 0.559 4.900 4.340 0.000 0.000 0.278 193 L C -0.433 176.217 176.870 -0.366 0.000 0.996 193 L CA -0.804 53.961 54.840 -0.126 0.000 0.825 193 L CB 2.180 44.251 42.059 0.019 0.000 1.243 193 L HN 0.637 nan 8.230 nan 0.000 0.412 194 T N 4.318 118.764 114.554 -0.180 0.000 2.840 194 T HA 0.581 4.931 4.350 0.000 0.000 0.287 194 T C -0.563 174.216 174.700 0.131 0.000 0.991 194 T CA -0.445 61.578 62.100 -0.129 0.000 0.964 194 T CB 0.597 69.375 68.868 -0.151 0.000 0.954 194 T HN 0.240 nan 8.240 nan 0.000 0.438 195 I N 6.211 126.807 120.570 0.044 0.000 2.331 195 I HA 0.462 4.632 4.170 0.000 0.000 0.292 195 I C 0.637 176.778 176.117 0.040 0.000 0.998 195 I CA -0.477 60.892 61.300 0.116 0.000 1.267 195 I CB 0.812 38.862 38.000 0.083 0.000 1.386 195 I HN 0.707 nan 8.210 nan 0.000 0.476 196 H N 3.172 122.346 119.070 0.174 0.000 2.941 196 H HA 0.656 5.212 4.556 0.000 0.000 0.344 196 H C -0.510 174.972 175.328 0.256 0.000 1.235 196 H CA -0.620 55.564 56.048 0.226 0.000 1.149 196 H CB 2.604 32.491 29.762 0.208 0.000 1.885 196 H HN 0.621 nan 8.280 nan 0.000 0.558 197 S N -0.008 115.970 115.700 0.463 0.000 2.618 197 S HA 0.576 5.047 4.470 0.000 0.000 0.277 197 S C -1.354 173.467 174.600 0.369 0.000 1.138 197 S CA -0.837 57.597 58.200 0.390 0.000 0.844 197 S CB 2.002 65.460 63.200 0.430 0.000 1.127 197 S HN 0.625 nan 8.310 nan 0.000 0.474 198 Y N -1.545 118.820 120.300 0.108 0.000 2.686 198 Y HA 0.926 5.476 4.550 0.000 0.000 0.330 198 Y C 0.778 176.633 175.900 -0.075 0.000 1.082 198 Y CA -0.817 57.277 58.100 -0.011 0.000 1.158 198 Y CB 1.209 39.593 38.460 -0.125 0.000 1.333 198 Y HN 0.738 nan 8.280 nan 0.000 0.519 199 S N -1.859 113.862 115.700 0.035 0.000 4.452 199 S HA -0.131 4.339 4.470 0.000 0.000 0.076 199 S C -0.530 173.930 174.600 -0.234 0.000 0.859 199 S CA 0.085 58.228 58.200 -0.095 0.000 0.979 199 S CB -0.904 62.166 63.200 -0.217 0.000 0.500 199 S HN 0.790 nan 8.310 nan 0.000 0.778 200 Q N 0.326 119.881 119.800 -0.409 0.000 2.455 200 Q HA -0.143 4.197 4.340 0.000 0.000 0.343 200 Q C -0.705 174.696 176.000 -0.998 0.000 1.458 200 Q CA 1.109 56.227 55.803 -1.142 0.000 0.923 200 Q CB -1.204 27.044 28.738 -0.816 0.000 1.149 200 Q HN 0.630 nan 8.270 nan 0.000 0.357 201 M N 0.781 120.055 119.600 -0.544 0.000 2.550 201 M HA 0.607 5.087 4.480 0.000 0.000 0.292 201 M C -0.602 175.720 176.300 0.036 0.000 1.221 201 M CA -0.788 54.432 55.300 -0.134 0.000 0.873 201 M CB 2.185 34.688 32.600 -0.162 0.000 1.727 201 M HN 0.143 nan 8.290 nan 0.000 0.459 202 I N 3.562 124.144 120.570 0.019 0.000 2.382 202 I HA 0.381 4.551 4.170 0.000 0.000 0.286 202 I C -1.115 174.984 176.117 -0.030 0.000 1.002 202 I CA -0.806 60.369 61.300 -0.208 0.000 1.135 202 I CB 1.199 38.934 38.000 -0.440 0.000 1.288 202 I HN 0.335 nan 8.210 nan 0.000 0.448 203 L N 7.112 128.310 121.223 -0.043 0.000 2.334 203 L HA 0.562 4.902 4.340 0.000 0.000 0.272 203 L C -0.366 176.551 176.870 0.077 0.000 1.020 203 L CA -0.758 54.035 54.840 -0.079 0.000 0.812 203 L CB 1.136 43.087 42.059 -0.179 0.000 1.264 203 L HN 0.502 nan 8.230 nan 0.000 0.439 204 Y N -0.310 119.955 120.300 -0.058 0.000 2.669 204 Y HA 0.800 5.351 4.550 0.000 0.000 0.335 204 Y C -2.838 172.863 175.900 -0.331 0.000 1.116 204 Y CA -3.280 54.679 58.100 -0.236 0.000 1.081 204 Y CB 0.116 38.366 38.460 -0.350 0.000 1.297 204 Y HN 0.343 nan 8.280 nan 0.000 0.484 205 P HA 0.103 nan 4.420 nan 0.000 0.270 205 P C -1.460 175.549 177.300 -0.486 0.000 1.223 205 P CA 0.448 63.184 63.100 -0.606 0.000 0.785 205 P CB 0.289 31.217 31.700 -1.286 0.000 0.923 206 Y N -0.548 119.565 120.300 -0.312 0.000 2.487 206 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 206 Y C 1.576 177.268 175.900 -0.347 0.000 1.076 206 Y CA 0.173 58.054 58.100 -0.364 0.000 1.115 206 Y CB 1.722 39.866 38.460 -0.528 0.000 1.235 206 Y HN 0.240 nan 8.280 nan 0.000 0.468 207 S N -0.207 115.444 115.700 -0.082 0.000 2.506 207 S HA -0.062 4.409 4.470 0.000 0.000 0.219 207 S C 1.212 175.780 174.600 -0.053 0.000 1.031 207 S CA -0.046 58.090 58.200 -0.106 0.000 0.911 207 S CB -0.049 63.133 63.200 -0.030 0.000 0.812 207 S HN 0.779 nan 8.310 nan 0.000 0.497 208 Y N 1.311 121.620 120.300 0.015 0.000 2.544 208 Y HA 0.441 4.991 4.550 0.000 0.000 0.286 208 Y C 0.298 176.155 175.900 -0.071 0.000 1.141 208 Y CA -0.078 58.016 58.100 -0.011 0.000 1.299 208 Y CB 0.031 38.521 38.460 0.051 0.000 1.030 208 Y HN 0.034 nan 8.280 nan 0.000 0.543 209 D N -1.470 118.720 120.400 -0.350 0.000 2.609 209 D HA 0.104 4.744 4.640 0.000 0.000 0.239 209 D C -0.930 175.193 176.300 -0.296 0.000 1.229 209 D CA -0.732 53.108 54.000 -0.268 0.000 0.808 209 D CB 1.137 41.728 40.800 -0.349 0.000 1.448 209 D HN 0.018 nan 8.370 nan 0.000 0.433 210 Y N 0.839 121.081 120.300 -0.097 0.000 2.490 210 Y HA 0.026 4.576 4.550 0.000 0.000 0.281 210 Y C 1.161 177.024 175.900 -0.060 0.000 1.174 210 Y CA 0.054 58.114 58.100 -0.066 0.000 1.295 210 Y CB 0.207 38.641 38.460 -0.043 0.000 1.062 210 Y HN 0.151 nan 8.280 nan 0.000 0.522 211 K N 0.942 121.348 120.400 0.009 0.000 2.440 211 K HA 0.135 4.455 4.320 0.000 0.000 0.270 211 K C -0.638 176.008 176.600 0.076 0.000 0.980 211 K CA 0.017 56.301 56.287 -0.005 0.000 0.953 211 K CB 0.631 33.057 32.500 -0.124 0.000 0.925 211 K HN 0.137 nan 8.250 nan 0.000 0.497 212 L N 2.833 124.121 121.223 0.108 0.000 2.325 212 L HA 0.400 4.740 4.340 0.000 0.000 0.279 212 L C -1.827 175.156 176.870 0.189 0.000 1.054 212 L CA -2.655 52.269 54.840 0.140 0.000 0.804 212 L CB 1.345 43.462 42.059 0.097 0.000 1.200 212 L HN 0.711 nan 8.230 nan 0.000 0.436 213 P HA 0.023 nan 4.420 nan 0.000 0.269 213 P C -0.184 177.169 177.300 0.088 0.000 1.215 213 P CA -0.335 62.782 63.100 0.030 0.000 0.780 213 P CB 0.685 32.060 31.700 -0.541 0.000 0.898 214 E N 1.532 121.831 120.200 0.165 0.000 2.153 214 E HA -0.234 4.116 4.350 0.000 0.000 0.194 214 E C 0.793 177.428 176.600 0.058 0.000 0.988 214 E CA 1.621 58.084 56.400 0.106 0.000 0.811 214 E CB -1.170 28.591 29.700 0.103 0.000 0.746 214 E HN 0.659 nan 8.360 nan 0.000 0.466 215 N N -0.106 118.620 118.700 0.044 0.000 2.451 215 N HA 0.069 4.809 4.740 0.000 0.000 0.264 215 N C 0.805 176.256 175.510 -0.098 0.000 1.167 215 N CA -0.040 52.998 53.050 -0.019 0.000 0.898 215 N CB 0.124 38.586 38.487 -0.041 0.000 1.176 215 N HN 0.020 nan 8.380 nan 0.000 0.507 216 N N 1.786 120.447 118.700 -0.065 0.000 2.061 216 N HA -0.255 4.485 4.740 0.000 0.000 0.193 216 N C 1.804 177.259 175.510 -0.092 0.000 1.030 216 N CA 2.027 55.034 53.050 -0.072 0.000 0.856 216 N CB -0.207 38.314 38.487 0.057 0.000 1.023 216 N HN 0.487 nan 8.380 nan 0.000 0.424 217 A N 0.232 123.037 122.820 -0.024 0.000 1.902 217 A HA -0.162 4.158 4.320 0.000 0.000 0.217 217 A C 2.167 179.729 177.584 -0.037 0.000 1.181 217 A CA 1.714 53.750 52.037 -0.002 0.000 0.623 217 A CB -0.867 18.148 19.000 0.026 0.000 0.818 217 A HN 0.623 nan 8.150 nan 0.000 0.443 218 E N -0.075 120.099 120.200 -0.043 0.000 2.077 218 E HA -0.157 4.193 4.350 0.000 0.000 0.193 218 E C 1.925 178.449 176.600 -0.126 0.000 0.989 218 E CA 1.113 57.494 56.400 -0.031 0.000 0.800 218 E CB -0.201 29.526 29.700 0.045 0.000 0.746 218 E HN 0.635 nan 8.360 nan 0.000 0.452 219 L N 1.082 122.150 121.223 -0.257 0.000 2.093 219 L HA -0.159 4.181 4.340 0.000 0.000 0.208 219 L C 2.700 179.319 176.870 -0.419 0.000 1.085 219 L CA 0.903 55.484 54.840 -0.432 0.000 0.755 219 L CB -0.656 40.787 42.059 -1.026 0.000 0.904 219 L HN 0.295 nan 8.230 nan 0.000 0.435 220 N N 0.491 118.991 118.700 -0.333 0.000 2.142 220 N HA -0.181 4.559 4.740 0.000 0.000 0.186 220 N C 1.518 176.988 175.510 -0.067 0.000 1.023 220 N CA 1.266 54.325 53.050 0.015 0.000 0.852 220 N CB 0.021 38.616 38.487 0.180 0.000 0.998 220 N HN 0.343 nan 8.380 nan 0.000 0.424 221 N N 1.237 119.884 118.700 -0.088 0.000 2.188 221 N HA -0.127 4.614 4.740 0.000 0.000 0.184 221 N C 1.723 177.118 175.510 -0.193 0.000 1.018 221 N CA 0.397 53.385 53.050 -0.104 0.000 0.858 221 N CB -0.478 37.984 38.487 -0.041 0.000 0.989 221 N HN 0.262 nan 8.380 nan 0.000 0.426 222 L N 1.097 122.178 121.223 -0.238 0.000 2.056 222 L HA 0.073 4.414 4.340 0.000 0.000 0.207 222 L C 2.063 178.730 176.870 -0.338 0.000 1.078 222 L CA 1.395 56.050 54.840 -0.308 0.000 0.749 222 L CB -1.008 40.815 42.059 -0.394 0.000 0.901 222 L HN 0.101 nan 8.230 nan 0.000 0.433 223 A N -0.313 122.298 122.820 -0.349 0.000 1.902 223 A HA -0.275 4.046 4.320 0.000 0.000 0.217 223 A C 2.449 179.567 177.584 -0.778 0.000 1.181 223 A CA 1.997 53.737 52.037 -0.494 0.000 0.623 223 A CB -0.659 18.215 19.000 -0.210 0.000 0.818 223 A HN 0.532 nan 8.150 nan 0.000 0.443 224 K N -0.225 119.592 120.400 -0.972 0.000 2.063 224 K HA -0.093 4.227 4.320 0.000 0.000 0.208 224 K C 2.056 178.357 176.600 -0.497 0.000 1.048 224 K CA 1.412 57.132 56.287 -0.944 0.000 0.928 224 K CB -0.356 31.832 32.500 -0.519 0.000 0.713 224 K HN 0.339 nan 8.250 nan 0.000 0.442 225 A N 0.753 123.315 122.820 -0.430 0.000 1.969 225 A HA -0.006 4.315 4.320 0.000 0.000 0.218 225 A C 2.283 179.404 177.584 -0.771 0.000 1.169 225 A CA 1.587 53.330 52.037 -0.490 0.000 0.635 225 A CB -0.655 18.133 19.000 -0.353 0.000 0.810 225 A HN 0.495 nan 8.150 nan 0.000 0.445 226 A N -0.014 122.410 122.820 -0.660 0.000 1.929 226 A HA 0.055 4.375 4.320 0.000 0.000 0.216 226 A C 2.281 179.619 177.584 -0.411 0.000 1.176 226 A CA 1.854 53.559 52.037 -0.553 0.000 0.628 226 A CB -1.082 17.708 19.000 -0.349 0.000 0.816 226 A HN 1.089 nan 8.150 nan 0.000 0.444 227 V N -1.455 118.238 119.914 -0.369 0.000 2.548 227 V HA -0.164 3.957 4.120 0.000 0.000 0.249 227 V C 2.176 178.154 176.094 -0.192 0.000 1.055 227 V CA 2.328 64.479 62.300 -0.249 0.000 1.065 227 V CB -0.887 30.894 31.823 -0.070 0.000 0.681 227 V HN 0.552 nan 8.190 nan 0.000 0.462 228 K N 0.785 121.053 120.400 -0.220 0.000 2.026 228 K HA -0.276 4.044 4.320 0.000 0.000 0.208 228 K C 2.277 178.766 176.600 -0.185 0.000 1.048 228 K CA 2.096 58.282 56.287 -0.168 0.000 0.929 228 K CB -0.212 32.183 32.500 -0.176 0.000 0.713 228 K HN 0.573 nan 8.250 nan 0.000 0.439 229 E N 1.111 121.143 120.200 -0.281 0.000 2.110 229 E HA -0.193 4.157 4.350 0.000 0.000 0.193 229 E C 1.971 178.475 176.600 -0.160 0.000 0.988 229 E CA 1.151 57.417 56.400 -0.224 0.000 0.804 229 E CB -0.267 29.249 29.700 -0.308 0.000 0.745 229 E HN 0.418 nan 8.360 nan 0.000 0.458 230 L N -0.368 120.740 121.223 -0.191 0.000 2.093 230 L HA -0.060 4.280 4.340 0.000 0.000 0.208 230 L C 2.203 179.002 176.870 -0.119 0.000 1.085 230 L CA 1.584 56.318 54.840 -0.177 0.000 0.755 230 L CB -0.373 41.497 42.059 -0.314 0.000 0.904 230 L HN 0.260 nan 8.230 nan 0.000 0.435 231 A N -0.720 122.045 122.820 -0.092 0.000 2.121 231 A HA -0.170 4.150 4.320 0.000 0.000 0.218 231 A C 2.264 179.820 177.584 -0.046 0.000 1.154 231 A CA 1.588 53.607 52.037 -0.030 0.000 0.679 231 A CB -1.052 17.945 19.000 -0.006 0.000 0.795 231 A HN 0.639 nan 8.150 nan 0.000 0.458 232 T N -2.517 111.989 114.554 -0.080 0.000 2.929 232 T HA -0.087 4.263 4.350 0.000 0.000 0.271 232 T C 1.601 176.221 174.700 -0.132 0.000 1.085 232 T CA 1.450 63.501 62.100 -0.083 0.000 1.125 232 T CB -0.254 68.567 68.868 -0.079 0.000 0.874 232 T HN 0.160 nan 8.240 nan 0.000 0.494 233 L N -0.738 120.354 121.223 -0.218 0.000 2.102 233 L HA 0.308 4.649 4.340 0.000 0.000 0.202 233 L C 1.103 177.618 176.870 -0.591 0.000 1.076 233 L CA 1.384 55.927 54.840 -0.495 0.000 0.761 233 L CB -0.159 41.489 42.059 -0.685 0.000 0.921 233 L HN 0.309 nan 8.230 nan 0.000 0.444 234 Y N -1.578 118.730 120.300 0.014 0.000 2.728 234 Y HA 0.490 5.040 4.550 0.000 0.000 0.256 234 Y C 1.454 177.369 175.900 0.024 0.000 1.112 234 Y CA -0.278 57.834 58.100 0.020 0.000 1.240 234 Y CB 0.194 38.667 38.460 0.022 0.000 1.337 234 Y HN 0.090 nan 8.280 nan 0.000 0.559 235 G N 0.499 109.370 108.800 0.118 0.000 2.159 235 G HA2 -0.290 3.671 3.960 0.000 0.000 0.256 235 G HA3 -0.290 3.671 3.960 0.000 0.000 0.256 235 G C 0.255 175.218 174.900 0.106 0.000 0.977 235 G CA 0.403 45.556 45.100 0.089 0.000 0.652 235 G HN 0.235 nan 8.290 nan 0.000 0.531 236 T N 1.564 116.205 114.554 0.145 0.000 2.888 236 T HA 0.389 4.739 4.350 0.000 0.000 0.301 236 T C 0.519 175.336 174.700 0.194 0.000 1.001 236 T CA 0.466 62.672 62.100 0.176 0.000 1.147 236 T CB 0.855 69.867 68.868 0.239 0.000 0.931 236 T HN 0.363 nan 8.240 nan 0.000 0.541 237 K N 3.005 123.514 120.400 0.182 0.000 2.240 237 K HA 0.361 4.681 4.320 0.000 0.000 0.271 237 K C -1.065 175.681 176.600 0.242 0.000 1.018 237 K CA -0.568 55.824 56.287 0.175 0.000 0.874 237 K CB 0.922 33.475 32.500 0.088 0.000 1.098 237 K HN 0.476 nan 8.250 nan 0.000 0.458 238 Y N 0.848 121.162 120.300 0.024 0.000 2.420 238 Y HA 0.208 4.759 4.550 0.000 0.000 0.334 238 Y C 0.972 176.899 175.900 0.045 0.000 1.094 238 Y CA -0.711 57.403 58.100 0.023 0.000 1.126 238 Y CB 1.791 40.258 38.460 0.012 0.000 1.217 238 Y HN 0.612 nan 8.280 nan 0.000 0.462 239 T N -0.079 114.531 114.554 0.092 0.000 2.937 239 T HA 0.788 5.138 4.350 0.000 0.000 0.283 239 T C -1.226 173.522 174.700 0.080 0.000 1.012 239 T CA -0.611 61.491 62.100 0.004 0.000 0.997 239 T CB 1.688 70.473 68.868 -0.138 0.000 1.136 239 T HN 0.571 nan 8.240 nan 0.000 0.551 240 Y N -2.805 117.469 120.300 -0.043 0.000 2.656 240 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 240 Y C -0.314 175.543 175.900 -0.072 0.000 1.179 240 Y CA -0.808 57.263 58.100 -0.048 0.000 1.050 240 Y CB 1.006 39.467 38.460 0.001 0.000 1.308 240 Y HN 1.260 nan 8.280 nan 0.000 0.456 241 G N 0.133 108.936 108.800 0.005 0.000 2.359 241 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 241 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 241 G C -3.604 170.778 174.900 -0.864 0.000 1.300 241 G CA -1.207 43.736 45.100 -0.262 0.000 0.888 241 G HN 0.490 nan 8.290 nan 0.000 0.541 242 P HA 0.233 nan 4.420 nan 0.000 0.268 242 P C 1.258 178.267 177.300 -0.485 0.000 1.205 242 P CA 0.725 63.331 63.100 -0.824 0.000 0.771 242 P CB 0.925 32.385 31.700 -0.401 0.000 0.858 243 G N 2.849 111.397 108.800 -0.420 0.000 2.491 243 G HA2 -0.330 3.631 3.960 0.000 0.000 0.218 243 G HA3 -0.330 3.631 3.960 0.000 0.000 0.218 243 G C 1.516 176.238 174.900 -0.296 0.000 1.180 243 G CA 1.019 45.925 45.100 -0.324 0.000 0.774 243 G HN 0.550 nan 8.290 nan 0.000 0.562 244 A N -0.524 122.109 122.820 -0.311 0.000 1.902 244 A HA -0.030 4.290 4.320 0.000 0.000 0.217 244 A C 2.497 179.945 177.584 -0.226 0.000 1.181 244 A CA 2.595 54.386 52.037 -0.410 0.000 0.623 244 A CB -0.858 17.619 19.000 -0.871 0.000 0.818 244 A HN 0.408 nan 8.150 nan 0.000 0.443 245 T N -2.148 112.341 114.554 -0.109 0.000 3.035 245 T HA -0.005 4.345 4.350 0.000 0.000 0.259 245 T C 1.749 176.417 174.700 -0.053 0.000 1.078 245 T CA 1.776 63.911 62.100 0.058 0.000 1.132 245 T CB -0.267 68.654 68.868 0.088 0.000 0.900 245 T HN 0.445 nan 8.240 nan 0.000 0.480 246 T N 0.706 115.169 114.554 -0.153 0.000 2.978 246 T HA 0.323 4.673 4.350 0.000 0.000 0.262 246 T C 1.582 176.160 174.700 -0.204 0.000 1.063 246 T CA 0.777 62.766 62.100 -0.186 0.000 1.140 246 T CB 0.201 68.924 68.868 -0.242 0.000 0.886 246 T HN 0.412 nan 8.240 nan 0.000 0.470 247 I N -1.072 119.337 120.570 -0.269 0.000 3.814 247 I HA 0.281 4.451 4.170 0.000 0.000 0.264 247 I C -1.320 174.617 176.117 -0.300 0.000 1.145 247 I CA -0.383 60.691 61.300 -0.376 0.000 1.375 247 I CB 1.347 38.967 38.000 -0.634 0.000 1.638 247 I HN 0.237 nan 8.210 nan 0.000 0.432 248 Y N -0.634 119.610 120.300 -0.093 0.000 2.717 248 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 248 Y C -3.209 172.619 175.900 -0.120 0.000 1.187 248 Y CA -2.883 55.173 58.100 -0.073 0.000 1.128 248 Y CB -0.773 37.655 38.460 -0.053 0.000 1.360 248 Y HN -0.164 nan 8.280 nan 0.000 0.467 249 P HA 0.539 nan 4.420 nan 0.000 0.275 249 P C -0.899 176.466 177.300 0.107 0.000 1.227 249 P CA 0.271 63.361 63.100 -0.016 0.000 0.781 249 P CB 1.436 33.101 31.700 -0.059 0.000 0.906 250 A N 1.539 124.407 122.820 0.081 0.000 2.508 250 A HA 0.581 4.902 4.320 0.000 0.000 0.297 250 A C -0.563 177.098 177.584 0.129 0.000 1.036 250 A CA -0.487 51.615 52.037 0.108 0.000 0.957 250 A CB 0.343 19.468 19.000 0.208 0.000 1.428 250 A HN 0.582 nan 8.150 nan 0.000 0.393 251 A N 0.915 123.795 122.820 0.100 0.000 2.287 251 A HA 0.792 5.113 4.320 0.000 0.000 0.273 251 A C 1.464 179.130 177.584 0.137 0.000 1.091 251 A CA 0.427 52.548 52.037 0.139 0.000 0.817 251 A CB 0.211 19.227 19.000 0.026 0.000 1.069 251 A HN 2.856 nan 8.150 nan 0.000 0.492 252 G N -0.417 108.502 108.800 0.200 0.000 2.132 252 G HA2 0.081 4.041 3.960 0.000 0.000 0.234 252 G HA3 0.081 4.041 3.960 0.000 0.000 0.234 252 G C 0.674 175.807 174.900 0.388 0.000 0.989 252 G CA 0.473 45.761 45.100 0.313 0.000 0.676 252 G HN 1.805 nan 8.290 nan 0.000 0.522 253 G N -0.220 108.765 108.800 0.309 0.000 2.448 253 G HA2 0.613 4.573 3.960 0.000 0.000 0.285 253 G HA3 0.613 4.573 3.960 0.000 0.000 0.285 253 G C 1.174 176.125 174.900 0.086 0.000 1.176 253 G CA 0.840 46.072 45.100 0.221 0.000 0.852 253 G HN 1.212 nan 8.290 nan 0.000 0.530 254 S N 0.409 115.955 115.700 -0.257 0.000 2.406 254 S HA -0.146 4.324 4.470 0.000 0.000 0.228 254 S C 1.732 176.187 174.600 -0.240 0.000 1.020 254 S CA 1.582 59.385 58.200 -0.662 0.000 0.965 254 S CB -0.186 62.446 63.200 -0.947 0.000 0.798 254 S HN 0.675 nan 8.310 nan 0.000 0.488 255 D N 2.082 122.489 120.400 0.012 0.000 2.117 255 D HA -0.156 4.484 4.640 0.000 0.000 0.197 255 D C 1.212 177.559 176.300 0.078 0.000 0.987 255 D CA 1.457 55.542 54.000 0.143 0.000 0.829 255 D CB -0.901 39.995 40.800 0.160 0.000 0.961 255 D HN 0.279 nan 8.370 nan 0.000 0.460 256 D N -0.362 120.119 120.400 0.135 0.000 2.117 256 D HA -0.102 4.538 4.640 0.000 0.000 0.198 256 D C 1.684 178.186 176.300 0.337 0.000 0.982 256 D CA 0.681 54.839 54.000 0.263 0.000 0.828 256 D CB -0.697 40.415 40.800 0.520 0.000 0.967 256 D HN 0.383 nan 8.370 nan 0.000 0.464 257 W N 2.036 123.402 121.300 0.110 0.000 2.355 257 W HA -0.138 4.522 4.660 0.000 0.000 0.309 257 W C 2.354 178.868 176.519 -0.009 0.000 1.206 257 W CA 2.372 59.766 57.345 0.081 0.000 1.284 257 W CB -0.412 29.099 29.460 0.086 0.000 1.145 257 W HN -0.041 nan 8.180 nan 0.000 0.502 258 A N -0.638 122.069 122.820 -0.189 0.000 1.902 258 A HA -0.270 4.050 4.320 0.000 0.000 0.217 258 A C 1.917 179.308 177.584 -0.322 0.000 1.181 258 A CA 1.790 53.552 52.037 -0.458 0.000 0.623 258 A CB -1.665 17.022 19.000 -0.522 0.000 0.818 258 A HN 0.583 nan 8.150 nan 0.000 0.443 259 Y N 0.943 121.100 120.300 -0.238 0.000 2.181 259 Y HA -0.206 4.345 4.550 0.000 0.000 0.288 259 Y C 1.734 177.526 175.900 -0.179 0.000 1.146 259 Y CA 2.036 60.013 58.100 -0.207 0.000 1.164 259 Y CB -0.151 38.165 38.460 -0.239 0.000 0.982 259 Y HN 0.328 nan 8.280 nan 0.000 0.515 260 D N -0.341 120.034 120.400 -0.042 0.000 2.263 260 D HA -0.145 4.495 4.640 0.000 0.000 0.208 260 D C 1.692 177.818 176.300 -0.290 0.000 0.971 260 D CA 0.887 54.849 54.000 -0.064 0.000 0.867 260 D CB -0.100 40.760 40.800 0.100 0.000 0.929 260 D HN 0.470 nan 8.370 nan 0.000 0.492 261 Q N -0.821 118.686 119.800 -0.488 0.000 2.451 261 Q HA 0.139 4.480 4.340 0.000 0.000 0.206 261 Q C 1.315 177.101 176.000 -0.357 0.000 0.947 261 Q CA 0.725 56.228 55.803 -0.500 0.000 0.937 261 Q CB 0.920 29.193 28.738 -0.775 0.000 1.025 261 Q HN 0.365 nan 8.270 nan 0.000 0.511 262 G N 0.803 109.372 108.800 -0.385 0.000 2.192 262 G HA2 -0.200 3.761 3.960 0.000 0.000 0.193 262 G HA3 -0.200 3.761 3.960 0.000 0.000 0.193 262 G C 0.139 174.847 174.900 -0.320 0.000 0.999 262 G CA -0.411 44.483 45.100 -0.344 0.000 0.659 262 G HN 0.291 nan 8.290 nan 0.000 0.503 263 I N 1.754 122.141 120.570 -0.306 0.000 2.329 263 I HA 0.192 4.362 4.170 0.000 0.000 0.295 263 I C 1.497 177.486 176.117 -0.214 0.000 1.109 263 I CA -0.553 60.648 61.300 -0.164 0.000 1.297 263 I CB 1.027 38.996 38.000 -0.051 0.000 1.433 263 I HN -0.123 nan 8.210 nan 0.000 0.509 264 K N 4.706 124.939 120.400 -0.278 0.000 2.296 264 K HA -0.015 4.305 4.320 0.000 0.000 0.200 264 K C -0.260 176.066 176.600 -0.457 0.000 1.048 264 K CA 0.994 57.016 56.287 -0.442 0.000 0.966 264 K CB -0.048 32.089 32.500 -0.605 0.000 0.754 264 K HN 0.413 nan 8.250 nan 0.000 0.466 265 Y N 0.138 120.472 120.300 0.057 0.000 2.593 265 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 265 Y C -0.003 175.879 175.900 -0.030 0.000 0.986 265 Y CA -0.696 57.396 58.100 -0.013 0.000 1.262 265 Y CB 1.459 40.022 38.460 0.171 0.000 1.098 265 Y HN -0.275 nan 8.280 nan 0.000 0.506 266 S N 4.473 120.040 115.700 -0.223 0.000 2.647 266 S HA 0.799 5.269 4.470 0.000 0.000 0.300 266 S C -1.459 172.943 174.600 -0.329 0.000 1.129 266 S CA -0.429 57.754 58.200 -0.028 0.000 1.029 266 S CB 0.187 63.456 63.200 0.115 0.000 1.007 266 S HN 0.357 nan 8.310 nan 0.000 0.484 267 F N 1.815 121.916 119.950 0.251 0.000 2.569 267 F HA 0.412 4.939 4.527 0.000 0.000 0.312 267 F C 0.387 176.293 175.800 0.178 0.000 1.109 267 F CA -0.616 57.489 58.000 0.175 0.000 0.919 267 F CB 2.402 41.512 39.000 0.184 0.000 1.211 267 F HN 0.296 nan 8.300 nan 0.000 0.446 268 T N 3.729 118.441 114.554 0.263 0.000 2.744 268 T HA 0.450 4.800 4.350 0.000 0.000 0.291 268 T C -0.753 174.041 174.700 0.156 0.000 0.957 268 T CA -0.236 61.980 62.100 0.195 0.000 1.002 268 T CB 0.032 68.901 68.868 0.002 0.000 0.919 268 T HN 0.148 nan 8.240 nan 0.000 0.468 269 F N 2.705 122.732 119.950 0.128 0.000 2.404 269 F HA 0.345 4.872 4.527 0.000 0.000 0.345 269 F C 0.985 176.869 175.800 0.140 0.000 1.110 269 F CA -0.836 57.236 58.000 0.120 0.000 1.130 269 F CB 1.060 40.088 39.000 0.046 0.000 1.129 269 F HN 0.336 nan 8.300 nan 0.000 0.500 270 E N 5.285 125.615 120.200 0.217 0.000 2.114 270 E HA 0.338 4.688 4.350 0.000 0.000 0.266 270 E C -0.163 176.519 176.600 0.136 0.000 0.896 270 E CA -0.256 56.230 56.400 0.144 0.000 0.750 270 E CB 1.582 31.265 29.700 -0.029 0.000 1.121 270 E HN 0.534 nan 8.360 nan 0.000 0.413 271 L N 1.479 122.832 121.223 0.218 0.000 2.682 271 L HA 0.412 4.753 4.340 0.000 0.000 0.209 271 L C 1.269 178.224 176.870 0.142 0.000 1.195 271 L CA -0.863 54.118 54.840 0.235 0.000 0.869 271 L CB 0.197 42.389 42.059 0.222 0.000 1.599 271 L HN 0.250 nan 8.230 nan 0.000 0.518 272 R N 0.413 121.010 120.500 0.161 0.000 2.784 272 R HA 0.006 4.346 4.340 0.000 0.000 0.266 272 R C -0.662 175.716 176.300 0.131 0.000 1.044 272 R CA -0.194 55.974 56.100 0.113 0.000 1.151 272 R CB 0.238 30.608 30.300 0.117 0.000 1.037 272 R HN 0.623 nan 8.270 nan 0.000 0.478 273 D N 0.675 121.101 120.400 0.044 0.000 2.443 273 D HA 0.109 4.749 4.640 0.000 0.000 0.249 273 D C 0.144 176.449 176.300 0.008 0.000 1.218 273 D CA -0.267 53.737 54.000 0.007 0.000 1.108 273 D CB 0.308 41.105 40.800 -0.004 0.000 1.197 273 D HN 0.234 nan 8.370 nan 0.000 0.600 274 K N -1.270 119.104 120.400 -0.045 0.000 2.414 274 K HA 0.408 4.728 4.320 0.000 0.000 0.204 274 K C 0.340 176.915 176.600 -0.042 0.000 1.026 274 K CA 0.309 56.601 56.287 0.007 0.000 1.108 274 K CB 1.499 33.981 32.500 -0.030 0.000 0.855 274 K HN 0.664 nan 8.250 nan 0.000 0.517 275 G N 1.590 110.205 108.800 -0.310 0.000 2.485 275 G HA2 -0.218 3.743 3.960 0.000 0.000 0.181 275 G HA3 -0.218 3.743 3.960 0.000 0.000 0.181 275 G C 0.878 175.540 174.900 -0.396 0.000 0.999 275 G CA 0.013 44.845 45.100 -0.446 0.000 0.721 275 G HN 0.227 nan 8.290 nan 0.000 0.486 276 R N -0.401 119.895 120.500 -0.340 0.000 2.083 276 R HA 0.001 4.341 4.340 0.000 0.000 0.237 276 R C 1.961 177.918 176.300 -0.572 0.000 1.137 276 R CA 2.209 58.050 56.100 -0.433 0.000 0.951 276 R CB -0.225 29.792 30.300 -0.471 0.000 0.851 276 R HN 0.513 nan 8.270 nan 0.000 0.434 277 Y N -0.967 119.186 120.300 -0.246 0.000 2.507 277 Y HA 0.267 4.817 4.550 0.000 0.000 0.263 277 Y C 1.581 177.258 175.900 -0.371 0.000 1.093 277 Y CA 0.168 58.130 58.100 -0.230 0.000 1.285 277 Y CB 0.583 38.956 38.460 -0.145 0.000 1.115 277 Y HN 0.443 nan 8.280 nan 0.000 0.533 278 G N 1.188 109.653 108.800 -0.559 0.000 2.591 278 G HA2 -0.391 3.569 3.960 0.000 0.000 0.298 278 G HA3 -0.391 3.569 3.960 0.000 0.000 0.298 278 G C 0.595 175.140 174.900 -0.592 0.000 1.195 278 G CA 0.707 45.056 45.100 -1.252 0.000 0.989 278 G HN 0.210 nan 8.290 nan 0.000 0.551 279 F N 0.603 120.511 119.950 -0.069 0.000 2.365 279 F HA 0.231 4.758 4.527 0.000 0.000 0.300 279 F C 2.117 177.847 175.800 -0.115 0.000 1.090 279 F CA 0.745 58.767 58.000 0.037 0.000 1.408 279 F CB -0.003 39.022 39.000 0.041 0.000 1.060 279 F HN 0.135 nan 8.300 nan 0.000 0.534 280 I N 1.956 122.534 120.570 0.013 0.000 2.664 280 I HA 0.099 4.270 4.170 0.000 0.000 0.291 280 I C -0.042 176.064 176.117 -0.019 0.000 1.120 280 I CA -0.596 60.657 61.300 -0.078 0.000 1.503 280 I CB -1.349 36.610 38.000 -0.068 0.000 1.506 280 I HN -0.068 nan 8.210 nan 0.000 0.621 281 L N 5.376 126.616 121.223 0.028 0.000 2.455 281 L HA 0.311 4.651 4.340 0.000 0.000 0.272 281 L C -2.058 174.842 176.870 0.049 0.000 1.174 281 L CA -0.888 53.975 54.840 0.039 0.000 0.869 281 L CB 0.138 42.289 42.059 0.154 0.000 1.130 281 L HN 0.095 nan 8.230 nan 0.000 0.474 282 P HA 0.035 nan 4.420 nan 0.000 0.266 282 P C 0.022 177.303 177.300 -0.032 0.000 1.195 282 P CA 0.028 63.023 63.100 -0.175 0.000 0.768 282 P CB 0.466 31.920 31.700 -0.410 0.000 0.838 283 E N 0.963 121.143 120.200 -0.033 0.000 2.265 283 E HA -0.166 4.184 4.350 0.000 0.000 0.196 283 E C 1.629 178.149 176.600 -0.132 0.000 0.996 283 E CA 1.461 57.750 56.400 -0.185 0.000 0.832 283 E CB -0.197 29.387 29.700 -0.194 0.000 0.756 283 E HN 0.534 nan 8.360 nan 0.000 0.491 284 S N 0.504 116.144 115.700 -0.101 0.000 2.474 284 S HA -0.161 4.309 4.470 0.000 0.000 0.235 284 S C 1.708 176.251 174.600 -0.095 0.000 0.997 284 S CA 0.779 58.927 58.200 -0.087 0.000 0.949 284 S CB -0.013 63.137 63.200 -0.084 0.000 0.766 284 S HN 0.254 nan 8.310 nan 0.000 0.517 285 Q N -0.096 119.646 119.800 -0.096 0.000 2.319 285 Q HA 0.364 4.704 4.340 0.000 0.000 0.202 285 Q C 1.607 177.559 176.000 -0.080 0.000 0.896 285 Q CA -0.079 55.670 55.803 -0.089 0.000 0.942 285 Q CB -0.084 28.617 28.738 -0.061 0.000 1.083 285 Q HN 0.588 nan 8.270 nan 0.000 0.510 286 I N 1.114 121.635 120.570 -0.082 0.000 2.163 286 I HA -0.353 3.817 4.170 0.000 0.000 0.243 286 I C 2.738 178.710 176.117 -0.242 0.000 1.085 286 I CA 1.404 62.652 61.300 -0.087 0.000 1.347 286 I CB -0.315 37.624 38.000 -0.101 0.000 1.044 286 I HN 0.327 nan 8.210 nan 0.000 0.408 287 Q N 1.537 121.189 119.800 -0.246 0.000 2.030 287 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 287 Q C 2.296 178.059 176.000 -0.394 0.000 0.986 287 Q CA 2.423 57.965 55.803 -0.435 0.000 0.843 287 Q CB -0.202 28.516 28.738 -0.033 0.000 0.904 287 Q HN 0.523 nan 8.270 nan 0.000 0.420 288 A N 0.156 122.835 122.820 -0.235 0.000 1.933 288 A HA -0.137 4.184 4.320 0.000 0.000 0.218 288 A C 2.278 179.831 177.584 -0.053 0.000 1.175 288 A CA 1.954 53.857 52.037 -0.223 0.000 0.628 288 A CB -0.861 17.790 19.000 -0.582 0.000 0.814 288 A HN 0.543 nan 8.150 nan 0.000 0.444 289 T N -0.857 113.637 114.554 -0.099 0.000 2.737 289 T HA -0.170 4.180 4.350 0.000 0.000 0.265 289 T C 1.920 176.587 174.700 -0.055 0.000 1.038 289 T CA 1.615 63.708 62.100 -0.013 0.000 1.144 289 T CB -0.606 68.279 68.868 0.028 0.000 0.866 289 T HN 0.580 nan 8.240 nan 0.000 0.434 290 C N 1.427 120.587 119.300 -0.232 0.000 2.446 290 C HA -0.003 4.457 4.460 0.000 0.000 0.277 290 C C 2.769 177.644 174.990 -0.191 0.000 1.275 290 C CA 0.307 59.174 59.018 -0.252 0.000 1.727 290 C CB -0.960 26.196 27.740 -0.974 0.000 2.010 290 C HN 0.623 nan 8.230 nan 0.000 0.486 291 E N 1.018 121.068 120.200 -0.251 0.000 2.077 291 E HA -0.226 4.124 4.350 0.000 0.000 0.193 291 E C 2.225 178.887 176.600 0.103 0.000 0.989 291 E CA 1.550 57.990 56.400 0.066 0.000 0.800 291 E CB -0.300 29.511 29.700 0.184 0.000 0.746 291 E HN 0.802 nan 8.360 nan 0.000 0.452 292 E N 0.511 120.770 120.200 0.098 0.000 2.106 292 E HA -0.131 4.219 4.350 0.000 0.000 0.192 292 E C 1.836 178.423 176.600 -0.021 0.000 0.984 292 E CA 1.401 57.819 56.400 0.030 0.000 0.806 292 E CB -0.285 29.469 29.700 0.091 0.000 0.750 292 E HN 0.010 nan 8.360 nan 0.000 0.458 293 T N 1.256 115.787 114.554 -0.039 0.000 2.821 293 T HA -0.091 4.259 4.350 0.000 0.000 0.267 293 T C 1.838 176.530 174.700 -0.014 0.000 1.046 293 T CA 1.353 63.344 62.100 -0.181 0.000 1.139 293 T CB -0.098 68.434 68.868 -0.560 0.000 0.871 293 T HN 0.119 nan 8.240 nan 0.000 0.454 294 M N 0.956 120.719 119.600 0.271 0.000 2.106 294 M HA -0.045 4.436 4.480 0.000 0.000 0.259 294 M C 2.245 178.681 176.300 0.226 0.000 1.068 294 M CA 1.419 56.947 55.300 0.380 0.000 1.100 294 M CB -1.329 31.497 32.600 0.377 0.000 1.351 294 M HN 0.293 nan 8.290 nan 0.000 0.404 295 L N -0.796 120.504 121.223 0.130 0.000 2.046 295 L HA -0.177 4.164 4.340 0.000 0.000 0.208 295 L C 2.679 179.611 176.870 0.105 0.000 1.077 295 L CA 1.235 56.134 54.840 0.098 0.000 0.747 295 L CB -0.968 41.104 42.059 0.021 0.000 0.896 295 L HN 0.272 nan 8.230 nan 0.000 0.432 296 A N 0.203 123.047 122.820 0.041 0.000 1.898 296 A HA -0.143 4.177 4.320 0.000 0.000 0.216 296 A C 2.168 179.825 177.584 0.122 0.000 1.181 296 A CA 1.123 53.191 52.037 0.052 0.000 0.620 296 A CB -0.398 18.626 19.000 0.040 0.000 0.819 296 A HN 0.248 nan 8.150 nan 0.000 0.442 297 I N 0.107 120.711 120.570 0.056 0.000 2.226 297 I HA -0.223 3.947 4.170 0.000 0.000 0.245 297 I C 2.205 178.429 176.117 0.177 0.000 1.100 297 I CA 1.651 62.981 61.300 0.049 0.000 1.374 297 I CB -1.175 36.869 38.000 0.073 0.000 1.057 297 I HN 0.377 nan 8.210 nan 0.000 0.413 298 K N -0.310 120.250 120.400 0.265 0.000 2.097 298 K HA -0.215 4.105 4.320 0.000 0.000 0.205 298 K C 2.223 178.980 176.600 0.263 0.000 1.050 298 K CA 1.215 57.720 56.287 0.363 0.000 0.938 298 K CB -0.348 32.419 32.500 0.445 0.000 0.718 298 K HN 0.203 nan 8.250 nan 0.000 0.442 299 Y N 1.402 121.765 120.300 0.105 0.000 2.145 299 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 299 Y C 2.055 177.978 175.900 0.038 0.000 1.145 299 Y CA 1.233 59.366 58.100 0.055 0.000 1.148 299 Y CB -0.166 38.287 38.460 -0.011 0.000 0.981 299 Y HN -0.246 nan 8.280 nan 0.000 0.507 300 V N -0.679 119.324 119.914 0.149 0.000 2.343 300 V HA -0.316 3.805 4.120 0.000 0.000 0.247 300 V C 2.220 178.307 176.094 -0.013 0.000 1.051 300 V CA 2.392 64.723 62.300 0.052 0.000 1.036 300 V CB -0.989 30.872 31.823 0.064 0.000 0.654 300 V HN 0.479 nan 8.190 nan 0.000 0.451 301 T N 0.105 114.620 114.554 -0.065 0.000 2.746 301 T HA -0.207 4.144 4.350 0.000 0.000 0.267 301 T C 1.832 176.310 174.700 -0.369 0.000 1.039 301 T CA 1.907 63.848 62.100 -0.266 0.000 1.142 301 T CB -0.432 68.143 68.868 -0.490 0.000 0.866 301 T HN 0.534 nan 8.240 nan 0.000 0.444 302 N N 0.242 118.791 118.700 -0.251 0.000 2.120 302 N HA -0.131 4.609 4.740 0.000 0.000 0.188 302 N C 1.624 177.110 175.510 -0.040 0.000 1.024 302 N CA 1.208 54.258 53.050 0.000 0.000 0.852 302 N CB -0.387 38.172 38.487 0.119 0.000 1.003 302 N HN 0.498 nan 8.380 nan 0.000 0.424 303 Y N 0.271 120.433 120.300 -0.230 0.000 2.145 303 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 303 Y C 2.083 177.903 175.900 -0.133 0.000 1.145 303 Y CA 1.571 59.558 58.100 -0.187 0.000 1.148 303 Y CB -0.367 37.909 38.460 -0.307 0.000 0.981 303 Y HN -0.053 nan 8.280 nan 0.000 0.507 304 V N 0.557 120.430 119.914 -0.070 0.000 2.343 304 V HA -0.337 3.783 4.120 0.000 0.000 0.247 304 V C 2.471 178.520 176.094 -0.075 0.000 1.051 304 V CA 1.972 64.177 62.300 -0.160 0.000 1.036 304 V CB -0.819 30.934 31.823 -0.116 0.000 0.654 304 V HN 0.497 nan 8.190 nan 0.000 0.451 305 L N 0.363 121.541 121.223 -0.076 0.000 2.079 305 L HA -0.133 4.207 4.340 0.000 0.000 0.210 305 L C 2.294 179.138 176.870 -0.042 0.000 1.081 305 L CA 1.819 56.636 54.840 -0.037 0.000 0.752 305 L CB -0.680 41.386 42.059 0.010 0.000 0.896 305 L HN 0.503 nan 8.230 nan 0.000 0.433 306 G N -2.775 105.979 108.800 -0.077 0.000 2.813 306 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 306 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 306 G C 0.732 175.418 174.900 -0.356 0.000 1.150 306 G CA -0.055 44.937 45.100 -0.180 0.000 0.785 306 G HN 0.490 nan 8.290 nan 0.000 0.535 307 H N 0.065 118.996 119.070 -0.231 0.000 2.500 307 H HA 0.355 4.912 4.556 0.000 0.000 0.243 307 H C 0.042 175.364 175.328 -0.010 0.000 1.318 307 H CA -0.366 55.594 56.048 -0.147 0.000 1.077 307 H CB 0.374 30.003 29.762 -0.221 0.000 1.748 307 H HN 0.136 nan 8.280 nan 0.000 0.556 308 L N 0.000 121.248 121.223 0.041 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.875 54.840 0.058 0.000 0.813 308 L CB 0.000 42.075 42.059 0.027 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502