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 1zg8_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.679 174.700 -0.034 0.000 1.109 5 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 5 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 6 G N 1.857 110.650 108.800 -0.012 0.000 2.905 6 G HA2 0.012 3.971 3.960 -0.003 0.000 0.210 6 G HA3 0.012 3.971 3.960 -0.003 0.000 0.210 6 G C -0.610 174.289 174.900 -0.002 0.000 0.991 6 G CA -0.360 44.742 45.100 0.003 0.000 1.210 6 G HN 1.008 nan 8.290 nan 0.000 0.602 7 H N 0.644 119.669 119.070 -0.076 0.000 2.732 7 H HA 0.692 5.246 4.556 -0.003 0.000 0.351 7 H C -0.250 174.991 175.328 -0.144 0.000 1.090 7 H CA 1.158 57.120 56.048 -0.144 0.000 1.431 7 H CB 1.761 31.428 29.762 -0.158 0.000 1.447 7 H HN 0.486 nan 8.280 nan 0.000 0.582 8 S N 3.403 118.699 115.700 -0.673 0.000 2.541 8 S HA 0.235 4.704 4.470 -0.003 0.000 0.271 8 S C -0.381 173.880 174.600 -0.564 0.000 1.133 8 S CA -0.633 57.358 58.200 -0.349 0.000 0.876 8 S CB 0.771 63.886 63.200 -0.143 0.000 1.105 8 S HN 0.604 nan 8.310 nan 0.000 0.470 9 Y N 1.324 121.548 120.300 -0.128 0.000 2.500 9 Y HA 0.337 4.885 4.550 -0.003 0.000 0.270 9 Y C 1.715 177.681 175.900 0.110 0.000 1.134 9 Y CA 0.216 58.313 58.100 -0.006 0.000 1.293 9 Y CB 0.457 38.944 38.460 0.045 0.000 1.063 9 Y HN 0.641 nan 8.280 nan 0.000 0.534 10 E N 0.374 120.668 120.200 0.156 0.000 2.585 10 E HA 0.169 4.518 4.350 -0.003 0.000 0.206 10 E C -0.352 176.189 176.600 -0.098 0.000 1.007 10 E CA 0.111 56.556 56.400 0.077 0.000 1.028 10 E CB 0.355 30.124 29.700 0.115 0.000 1.087 10 E HN 0.288 nan 8.360 nan 0.000 0.455 11 K N 0.121 120.416 120.400 -0.175 0.000 2.536 11 K HA 0.344 4.662 4.320 -0.003 0.000 0.269 11 K C -1.376 175.082 176.600 -0.237 0.000 0.965 11 K CA -0.868 55.282 56.287 -0.228 0.000 0.860 11 K CB 1.587 34.026 32.500 -0.101 0.000 1.423 11 K HN -0.107 nan 8.250 nan 0.000 0.438 12 Y N 1.129 121.494 120.300 0.108 0.000 2.336 12 Y HA 0.219 4.767 4.550 -0.003 0.000 0.335 12 Y C 0.376 176.378 175.900 0.170 0.000 1.046 12 Y CA -0.514 57.667 58.100 0.135 0.000 1.198 12 Y CB 0.601 39.179 38.460 0.195 0.000 1.182 12 Y HN 0.286 nan 8.280 nan 0.000 0.502 13 N N 3.269 122.065 118.700 0.159 0.000 2.399 13 N HA 0.144 4.882 4.740 -0.003 0.000 0.295 13 N C -0.572 174.735 175.510 -0.337 0.000 1.048 13 N CA -0.723 52.269 53.050 -0.097 0.000 0.886 13 N CB 1.338 39.693 38.487 -0.221 0.000 1.185 13 N HN 0.680 nan 8.380 nan 0.000 0.487 14 N N 0.543 118.649 118.700 -0.990 0.000 2.288 14 N HA -0.063 4.676 4.740 -0.003 0.000 0.237 14 N C 1.035 176.294 175.510 -0.418 0.000 1.311 14 N CA -0.469 51.709 53.050 -1.454 0.000 0.909 14 N CB 0.944 38.481 38.487 -1.583 0.000 1.167 14 N HN 0.670 nan 8.380 nan 0.000 0.476 15 W N 0.146 121.230 121.300 -0.360 0.000 2.363 15 W HA -0.178 4.481 4.660 -0.003 0.000 0.296 15 W C 1.434 177.937 176.519 -0.028 0.000 1.212 15 W CA 1.677 59.004 57.345 -0.029 0.000 1.260 15 W CB 0.097 29.603 29.460 0.077 0.000 1.131 15 W HN 0.839 nan 8.180 nan 0.000 0.530 16 E N -0.192 119.851 120.200 -0.262 0.000 2.085 16 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 16 E C 1.914 178.331 176.600 -0.305 0.000 0.994 16 E CA 2.367 58.596 56.400 -0.284 0.000 0.801 16 E CB -0.356 29.254 29.700 -0.149 0.000 0.743 16 E HN 0.037 nan 8.360 nan 0.000 0.453 17 T N 1.082 115.484 114.554 -0.253 0.000 2.777 17 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 17 T C 1.921 176.550 174.700 -0.118 0.000 1.040 17 T CA 1.227 63.233 62.100 -0.157 0.000 1.141 17 T CB -0.154 68.630 68.868 -0.139 0.000 0.868 17 T HN 0.186 nan 8.240 nan 0.000 0.444 18 I N 1.068 121.522 120.570 -0.192 0.000 2.226 18 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 18 I C 2.769 178.743 176.117 -0.239 0.000 1.100 18 I CA 1.400 62.636 61.300 -0.106 0.000 1.374 18 I CB -0.353 37.633 38.000 -0.024 0.000 1.057 18 I HN 0.357 nan 8.210 nan 0.000 0.413 19 E N 1.474 121.226 120.200 -0.747 0.000 2.110 19 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 19 E C 2.242 178.599 176.600 -0.406 0.000 0.988 19 E CA 1.304 57.301 56.400 -0.673 0.000 0.804 19 E CB 0.002 29.253 29.700 -0.749 0.000 0.745 19 E HN 0.481 nan 8.360 nan 0.000 0.458 20 A N 0.838 123.487 122.820 -0.285 0.000 1.898 20 A HA -0.186 4.133 4.320 -0.003 0.000 0.216 20 A C 1.903 179.381 177.584 -0.177 0.000 1.181 20 A CA 1.359 53.278 52.037 -0.196 0.000 0.620 20 A CB -1.269 17.652 19.000 -0.131 0.000 0.819 20 A HN 0.705 nan 8.150 nan 0.000 0.442 21 W N 1.938 123.042 121.300 -0.327 0.000 2.363 21 W HA -0.237 4.422 4.660 -0.003 0.000 0.296 21 W C 2.427 178.752 176.519 -0.324 0.000 1.212 21 W CA 3.067 60.173 57.345 -0.398 0.000 1.260 21 W CB -0.585 28.498 29.460 -0.627 0.000 1.131 21 W HN 0.413 nan 8.180 nan 0.000 0.530 22 T N -0.963 113.316 114.554 -0.458 0.000 2.746 22 T HA -0.263 4.085 4.350 -0.003 0.000 0.267 22 T C 1.769 176.104 174.700 -0.608 0.000 1.039 22 T CA 1.772 63.453 62.100 -0.698 0.000 1.142 22 T CB -0.499 68.099 68.868 -0.451 0.000 0.866 22 T HN 0.081 nan 8.240 nan 0.000 0.444 23 K N 1.238 121.348 120.400 -0.483 0.000 2.062 23 K HA 0.008 4.327 4.320 -0.003 0.000 0.205 23 K C 2.572 178.981 176.600 -0.319 0.000 1.051 23 K CA 1.524 57.593 56.287 -0.363 0.000 0.941 23 K CB -0.572 31.752 32.500 -0.293 0.000 0.719 23 K HN 0.638 nan 8.250 nan 0.000 0.440 24 Q N -0.136 119.464 119.800 -0.333 0.000 2.046 24 Q HA -0.104 4.235 4.340 -0.003 0.000 0.200 24 Q C 1.962 177.764 176.000 -0.329 0.000 0.975 24 Q CA 1.605 57.243 55.803 -0.275 0.000 0.836 24 Q CB -0.225 28.382 28.738 -0.218 0.000 0.896 24 Q HN 0.182 nan 8.270 nan 0.000 0.428 25 V N 0.846 120.435 119.914 -0.543 0.000 2.469 25 V HA -0.241 3.877 4.120 -0.003 0.000 0.251 25 V C 1.941 177.818 176.094 -0.363 0.000 1.064 25 V CA 2.404 64.392 62.300 -0.521 0.000 1.066 25 V CB -0.515 30.752 31.823 -0.926 0.000 0.667 25 V HN 0.568 nan 8.190 nan 0.000 0.461 26 T N -0.288 114.046 114.554 -0.365 0.000 2.812 26 T HA -0.141 4.208 4.350 -0.003 0.000 0.264 26 T C 2.046 176.642 174.700 -0.174 0.000 1.042 26 T CA 1.736 63.690 62.100 -0.243 0.000 1.140 26 T CB -0.349 68.383 68.868 -0.227 0.000 0.870 26 T HN 0.768 nan 8.240 nan 0.000 0.445 27 S N 1.870 117.466 115.700 -0.173 0.000 2.382 27 S HA -0.125 4.344 4.470 -0.003 0.000 0.228 27 S C 1.849 176.385 174.600 -0.107 0.000 1.027 27 S CA 1.130 59.255 58.200 -0.124 0.000 0.991 27 S CB -0.426 62.703 63.200 -0.118 0.000 0.823 27 S HN 0.571 nan 8.310 nan 0.000 0.469 28 E N 1.395 121.521 120.200 -0.124 0.000 2.285 28 E HA 0.076 4.424 4.350 -0.003 0.000 0.194 28 E C 0.101 176.650 176.600 -0.085 0.000 0.997 28 E CA 0.488 56.831 56.400 -0.096 0.000 0.845 28 E CB -0.041 29.602 29.700 -0.096 0.000 0.782 28 E HN 0.623 nan 8.360 nan 0.000 0.491 29 N N 0.972 119.611 118.700 -0.103 0.000 2.723 29 N HA 0.089 4.828 4.740 -0.003 0.000 0.290 29 N C -2.230 173.225 175.510 -0.091 0.000 1.882 29 N CA -0.758 52.237 53.050 -0.091 0.000 0.851 29 N CB 1.254 39.679 38.487 -0.102 0.000 1.234 29 N HN 0.078 nan 8.380 nan 0.000 0.491 30 P HA -0.156 nan 4.420 nan 0.000 0.221 30 P C 0.736 177.999 177.300 -0.062 0.000 1.145 30 P CA 1.297 64.358 63.100 -0.064 0.000 0.795 30 P CB 0.305 31.975 31.700 -0.051 0.000 0.775 31 D N -0.260 120.099 120.400 -0.069 0.000 2.277 31 D HA -0.070 4.569 4.640 -0.003 0.000 0.208 31 D C 1.861 178.086 176.300 -0.125 0.000 0.962 31 D CA 0.755 54.707 54.000 -0.079 0.000 0.865 31 D CB -0.554 40.205 40.800 -0.068 0.000 0.939 31 D HN 0.290 nan 8.370 nan 0.000 0.510 32 L N -0.623 120.518 121.223 -0.135 0.000 2.878 32 L HA 0.357 4.695 4.340 -0.003 0.000 0.253 32 L C 0.363 177.168 176.870 -0.107 0.000 1.135 32 L CA 0.012 54.752 54.840 -0.166 0.000 0.943 32 L CB 1.030 42.960 42.059 -0.214 0.000 1.307 32 L HN -0.157 nan 8.230 nan 0.000 0.545 33 I N -0.406 120.110 120.570 -0.091 0.000 2.619 33 I HA 0.306 4.474 4.170 -0.003 0.000 0.292 33 I C -0.533 175.549 176.117 -0.059 0.000 1.100 33 I CA -0.472 60.783 61.300 -0.075 0.000 1.043 33 I CB 2.354 40.286 38.000 -0.113 0.000 1.239 33 I HN -0.098 nan 8.210 nan 0.000 0.420 34 S N 6.110 121.797 115.700 -0.023 0.000 2.557 34 S HA 0.606 5.074 4.470 -0.003 0.000 0.291 34 S C -0.874 173.741 174.600 0.024 0.000 1.116 34 S CA -0.878 57.324 58.200 0.002 0.000 0.992 34 S CB 2.537 65.760 63.200 0.038 0.000 1.028 34 S HN 0.694 nan 8.310 nan 0.000 0.484 35 R N 1.688 122.192 120.500 0.007 0.000 2.474 35 R HA 0.706 5.044 4.340 -0.003 0.000 0.295 35 R C -1.188 175.173 176.300 0.102 0.000 0.980 35 R CA -0.166 55.950 56.100 0.027 0.000 0.934 35 R CB 1.647 31.903 30.300 -0.074 0.000 1.101 35 R HN 0.816 nan 8.270 nan 0.000 0.469 36 T N 1.217 115.874 114.554 0.172 0.000 2.932 36 T HA 0.530 4.878 4.350 -0.003 0.000 0.318 36 T C -1.497 173.347 174.700 0.239 0.000 1.265 36 T CA -0.459 61.758 62.100 0.194 0.000 1.036 36 T CB 1.654 70.630 68.868 0.181 0.000 1.209 36 T HN 0.691 nan 8.240 nan 0.000 0.484 37 A N 1.983 124.915 122.820 0.187 0.000 2.305 37 A HA 0.730 5.048 4.320 -0.003 0.000 0.322 37 A C 0.867 178.491 177.584 0.067 0.000 1.187 37 A CA -0.666 51.421 52.037 0.082 0.000 0.825 37 A CB -0.081 18.937 19.000 0.029 0.000 1.164 37 A HN 0.973 nan 8.150 nan 0.000 0.498 38 I N -0.290 120.300 120.570 0.033 0.000 4.082 38 I HA 0.619 4.787 4.170 -0.003 0.000 0.337 38 I C 0.492 176.636 176.117 0.045 0.000 1.352 38 I CA 0.251 61.593 61.300 0.070 0.000 1.097 38 I CB 0.271 38.309 38.000 0.063 0.000 1.048 38 I HN 0.773 nan 8.210 nan 0.000 0.393 39 G N 1.046 109.843 108.800 -0.004 0.000 2.327 39 G HA2 0.378 4.336 3.960 -0.003 0.000 0.291 39 G HA3 0.378 4.336 3.960 -0.003 0.000 0.291 39 G C -1.033 173.833 174.900 -0.057 0.000 1.290 39 G CA -0.045 45.044 45.100 -0.018 0.000 0.857 39 G HN 0.273 nan 8.290 nan 0.000 0.520 40 T N -2.014 112.508 114.554 -0.054 0.000 2.907 40 T HA 0.773 5.121 4.350 -0.003 0.000 0.292 40 T C 0.609 175.275 174.700 -0.057 0.000 1.043 40 T CA 0.326 62.385 62.100 -0.069 0.000 1.003 40 T CB 1.459 70.292 68.868 -0.058 0.000 1.084 40 T HN 1.603 nan 8.240 nan 0.000 0.483 41 T N -0.307 114.208 114.554 -0.064 0.000 2.754 41 T HA 0.309 4.657 4.350 -0.003 0.000 0.286 41 T C 0.903 175.623 174.700 0.033 0.000 0.997 41 T CA -0.709 61.376 62.100 -0.024 0.000 0.982 41 T CB 0.153 68.989 68.868 -0.054 0.000 1.027 41 T HN 0.525 nan 8.240 nan 0.000 0.529 42 F N 0.523 120.437 119.950 -0.061 0.000 2.202 42 F HA 0.067 4.592 4.527 -0.003 0.000 0.301 42 F C 1.628 177.405 175.800 -0.038 0.000 1.082 42 F CA 1.360 59.333 58.000 -0.045 0.000 1.313 42 F CB -0.320 38.659 39.000 -0.035 0.000 1.024 42 F HN 0.415 nan 8.300 nan 0.000 0.495 43 L N -0.545 120.705 121.223 0.045 0.000 2.653 43 L HA 0.319 4.658 4.340 -0.003 0.000 0.231 43 L C 1.510 178.352 176.870 -0.047 0.000 1.153 43 L CA 0.518 55.342 54.840 -0.028 0.000 0.933 43 L CB -0.523 41.574 42.059 0.064 0.000 1.175 43 L HN 0.373 nan 8.230 nan 0.000 0.473 44 G N -0.381 108.382 108.800 -0.062 0.000 2.175 44 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 44 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 44 G C 0.098 174.994 174.900 -0.006 0.000 0.982 44 G CA -0.458 44.618 45.100 -0.039 0.000 0.641 44 G HN 0.365 nan 8.290 nan 0.000 0.527 45 N N 1.211 119.900 118.700 -0.018 0.000 2.529 45 N HA 0.242 4.980 4.740 -0.003 0.000 0.278 45 N C -0.264 175.205 175.510 -0.068 0.000 1.146 45 N CA -0.299 52.753 53.050 0.002 0.000 0.980 45 N CB 0.481 38.895 38.487 -0.122 0.000 1.124 45 N HN 0.205 nan 8.380 nan 0.000 0.458 46 N N 1.661 120.323 118.700 -0.064 0.000 2.470 46 N HA 0.176 4.915 4.740 -0.003 0.000 0.268 46 N C 0.030 175.242 175.510 -0.496 0.000 1.136 46 N CA -0.008 52.841 53.050 -0.335 0.000 0.961 46 N CB 1.039 39.198 38.487 -0.545 0.000 1.067 46 N HN 0.398 nan 8.380 nan 0.000 0.468 47 I N 3.931 124.300 120.570 -0.336 0.000 2.260 47 I HA 0.087 4.255 4.170 -0.003 0.000 0.297 47 I C -0.124 175.902 176.117 -0.152 0.000 1.143 47 I CA -0.461 60.718 61.300 -0.202 0.000 1.271 47 I CB -0.468 37.473 38.000 -0.099 0.000 1.461 47 I HN 0.233 nan 8.210 nan 0.000 0.530 48 Y N 5.861 126.279 120.300 0.198 0.000 2.397 48 Y HA 0.392 4.941 4.550 -0.003 0.000 0.335 48 Y C 0.048 176.012 175.900 0.106 0.000 1.213 48 Y CA -0.437 57.761 58.100 0.163 0.000 1.391 48 Y CB 0.593 39.180 38.460 0.211 0.000 1.293 48 Y HN 0.399 nan 8.280 nan 0.000 0.557 49 L N 3.654 125.022 121.223 0.241 0.000 2.431 49 L HA 0.601 4.939 4.340 -0.003 0.000 0.266 49 L C -1.749 175.205 176.870 0.140 0.000 0.978 49 L CA -0.659 54.249 54.840 0.113 0.000 0.822 49 L CB 1.622 43.658 42.059 -0.038 0.000 1.310 49 L HN 0.526 nan 8.230 nan 0.000 0.409 50 L N 4.367 125.662 121.223 0.120 0.000 2.305 50 L HA 0.531 4.869 4.340 -0.003 0.000 0.284 50 L C -0.285 176.666 176.870 0.136 0.000 1.013 50 L CA -0.647 54.250 54.840 0.094 0.000 0.819 50 L CB 1.603 43.685 42.059 0.039 0.000 1.227 50 L HN 0.585 nan 8.230 nan 0.000 0.417 51 K N 3.464 123.940 120.400 0.126 0.000 2.268 51 K HA 0.433 4.751 4.320 -0.003 0.000 0.276 51 K C -1.143 175.461 176.600 0.006 0.000 1.080 51 K CA -0.464 55.851 56.287 0.047 0.000 0.910 51 K CB 0.943 33.503 32.500 0.101 0.000 1.163 51 K HN 0.370 nan 8.250 nan 0.000 0.465 52 V N 3.677 123.613 119.914 0.038 0.000 2.350 52 V HA 0.731 4.849 4.120 -0.003 0.000 0.276 52 V C 0.457 176.606 176.094 0.092 0.000 1.028 52 V CA -0.219 62.132 62.300 0.085 0.000 0.860 52 V CB 0.808 32.748 31.823 0.195 0.000 0.990 52 V HN 1.008 nan 8.190 nan 0.000 0.453 53 G N 4.285 113.083 108.800 -0.003 0.000 2.339 53 G HA2 0.240 4.198 3.960 -0.003 0.000 0.302 53 G HA3 0.240 4.198 3.960 -0.003 0.000 0.302 53 G C -1.569 173.264 174.900 -0.113 0.000 1.425 53 G CA -1.049 44.033 45.100 -0.029 0.000 0.899 53 G HN 0.335 nan 8.290 nan 0.000 0.619 54 K N 1.370 121.690 120.400 -0.132 0.000 2.316 54 K HA 0.364 4.682 4.320 -0.003 0.000 0.289 54 K C -2.342 174.224 176.600 -0.056 0.000 1.070 54 K CA -1.522 54.686 56.287 -0.132 0.000 0.928 54 K CB 1.222 33.658 32.500 -0.107 0.000 1.039 54 K HN 0.197 nan 8.250 nan 0.000 0.480 55 P HA 0.038 nan 4.420 nan 0.000 0.264 55 P C -0.047 177.249 177.300 -0.006 0.000 1.183 55 P CA 0.209 63.298 63.100 -0.018 0.000 0.763 55 P CB 0.687 32.379 31.700 -0.014 0.000 0.807 56 G N 2.444 111.246 108.800 0.004 0.000 2.559 56 G HA2 0.563 4.521 3.960 -0.003 0.000 0.291 56 G HA3 0.563 4.521 3.960 -0.003 0.000 0.291 56 G C -3.186 171.724 174.900 0.016 0.000 1.424 56 G CA -0.881 44.225 45.100 0.010 0.000 0.786 56 G HN 0.367 nan 8.290 nan 0.000 0.485 57 P HA 0.256 nan 4.420 nan 0.000 0.282 57 P C -0.134 177.180 177.300 0.023 0.000 1.249 57 P CA -0.379 62.734 63.100 0.020 0.000 0.806 57 P CB 0.841 32.551 31.700 0.017 0.000 0.984 58 N N -0.083 118.634 118.700 0.028 0.000 2.700 58 N HA -0.248 4.491 4.740 -0.003 0.000 0.265 58 N C -0.730 174.798 175.510 0.030 0.000 0.975 58 N CA 1.040 54.108 53.050 0.031 0.000 0.800 58 N CB -1.704 36.798 38.487 0.024 0.000 0.908 58 N HN 0.467 nan 8.380 nan 0.000 0.551 59 K N 0.182 120.600 120.400 0.031 0.000 2.118 59 K HA 0.403 4.721 4.320 -0.003 0.000 0.264 59 K C -1.925 174.694 176.600 0.030 0.000 1.000 59 K CA -1.611 54.689 56.287 0.022 0.000 0.929 59 K CB 0.778 33.282 32.500 0.008 0.000 1.021 59 K HN 0.229 nan 8.250 nan 0.000 0.463 60 P HA 0.309 nan 4.420 nan 0.000 0.278 60 P C -1.407 175.899 177.300 0.010 0.000 1.266 60 P CA -0.557 62.564 63.100 0.034 0.000 0.807 60 P CB 1.316 33.031 31.700 0.026 0.000 1.094 61 A N 0.413 123.264 122.820 0.052 0.000 2.566 61 A HA 0.767 5.085 4.320 -0.003 0.000 0.292 61 A C -1.130 176.498 177.584 0.074 0.000 1.112 61 A CA -0.763 51.290 52.037 0.027 0.000 0.707 61 A CB 1.209 20.318 19.000 0.181 0.000 1.302 61 A HN 0.440 nan 8.150 nan 0.000 0.409 62 I N 0.781 121.350 120.570 -0.002 0.000 2.466 62 I HA 0.362 4.530 4.170 -0.003 0.000 0.289 62 I C -1.395 174.912 176.117 0.316 0.000 1.026 62 I CA -0.261 61.105 61.300 0.109 0.000 1.078 62 I CB 1.817 39.756 38.000 -0.102 0.000 1.249 62 I HN 0.683 nan 8.210 nan 0.000 0.429 63 F N 7.871 128.002 119.950 0.301 0.000 2.415 63 F HA 0.616 5.142 4.527 -0.003 0.000 0.348 63 F C -0.380 175.516 175.800 0.160 0.000 1.119 63 F CA -0.500 57.712 58.000 0.353 0.000 1.069 63 F CB 1.310 40.595 39.000 0.474 0.000 1.124 63 F HN 0.386 nan 8.300 nan 0.000 0.472 64 M N 6.758 126.202 119.600 -0.260 0.000 2.326 64 M HA 0.343 4.821 4.480 -0.003 0.000 0.306 64 M C -2.012 174.086 176.300 -0.336 0.000 1.054 64 M CA -0.460 54.703 55.300 -0.229 0.000 0.922 64 M CB 1.505 33.950 32.600 -0.258 0.000 1.632 64 M HN 0.715 nan 8.290 nan 0.000 0.436 65 D N 3.192 123.535 120.400 -0.095 0.000 2.419 65 D HA 0.742 5.381 4.640 -0.003 0.000 0.234 65 D C -1.377 174.968 176.300 0.075 0.000 1.014 65 D CA -0.489 53.543 54.000 0.053 0.000 0.919 65 D CB 1.904 42.938 40.800 0.390 0.000 1.366 65 D HN 0.637 nan 8.370 nan 0.000 0.490 66 c N -0.596 118.047 118.600 0.073 0.000 3.154 66 c HA 0.885 5.453 4.570 -0.003 0.000 0.312 66 c C 1.010 175.025 174.090 -0.126 0.000 1.349 66 c CA 0.003 56.331 56.329 -0.003 0.000 1.518 66 c CB 1.015 43.528 42.510 0.004 0.000 1.934 66 c HN 1.169 nan 8.230 nan 0.000 0.462 67 G N 0.351 108.894 108.800 -0.428 0.000 2.176 67 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.252 67 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.252 67 G C 0.323 175.157 174.900 -0.111 0.000 1.024 67 G CA 0.538 45.239 45.100 -0.665 0.000 0.755 67 G HN 0.654 nan 8.290 nan 0.000 0.507 68 F N 0.528 120.322 119.950 -0.259 0.000 2.102 68 F HA 0.113 4.638 4.527 -0.003 0.000 0.298 68 F C 1.897 177.624 175.800 -0.122 0.000 1.105 68 F CA 1.740 59.606 58.000 -0.222 0.000 1.239 68 F CB -0.050 38.682 39.000 -0.447 0.000 0.991 68 F HN 0.447 nan 8.300 nan 0.000 0.474 69 H N -1.585 117.594 119.070 0.182 0.000 2.504 69 H HA 0.443 4.997 4.556 -0.003 0.000 0.322 69 H C 0.973 176.478 175.328 0.294 0.000 1.055 69 H CA -0.279 55.874 56.048 0.175 0.000 1.231 69 H CB 1.573 31.403 29.762 0.113 0.000 1.417 69 H HN 0.121 nan 8.280 nan 0.000 0.472 70 A N 3.955 127.059 122.820 0.473 0.000 1.927 70 A HA -0.263 4.055 4.320 -0.003 0.000 0.220 70 A C 2.188 180.164 177.584 0.653 0.000 1.185 70 A CA 1.922 54.339 52.037 0.634 0.000 0.639 70 A CB -0.381 18.990 19.000 0.619 0.000 0.820 70 A HN 0.887 nan 8.150 nan 0.000 0.451 71 R N 0.013 120.677 120.500 0.273 0.000 2.276 71 R HA 0.055 4.394 4.340 -0.003 0.000 0.203 71 R C -0.047 176.296 176.300 0.071 0.000 1.017 71 R CA 0.893 56.988 56.100 -0.008 0.000 1.010 71 R CB -0.330 29.767 30.300 -0.338 0.000 0.900 71 R HN 0.507 nan 8.270 nan 0.000 0.469 72 E N 1.148 121.562 120.200 0.356 0.000 2.346 72 E HA -0.029 4.319 4.350 -0.003 0.000 0.317 72 E C -0.255 176.751 176.600 0.677 0.000 1.404 72 E CA -0.485 56.213 56.400 0.497 0.000 1.534 72 E CB -0.045 29.926 29.700 0.451 0.000 1.309 72 E HN 0.348 nan 8.360 nan 0.000 0.499 73 W N 0.436 121.857 121.300 0.201 0.000 2.331 73 W HA -0.183 4.475 4.660 -0.003 0.000 0.291 73 W C 1.818 178.470 176.519 0.222 0.000 1.214 73 W CA 0.208 57.560 57.345 0.011 0.000 1.228 73 W CB -0.517 28.574 29.460 -0.616 0.000 1.135 73 W HN 0.423 nan 8.180 nan 0.000 0.537 74 I N 0.977 121.845 120.570 0.497 0.000 2.454 74 I HA -0.257 3.911 4.170 -0.003 0.000 0.254 74 I C 2.604 179.011 176.117 0.484 0.000 1.156 74 I CA 2.058 63.681 61.300 0.537 0.000 1.433 74 I CB -0.784 37.462 38.000 0.410 0.000 1.082 74 I HN -0.056 nan 8.210 nan 0.000 0.432 75 S N -0.665 115.308 115.700 0.455 0.000 2.387 75 S HA -0.213 4.255 4.470 -0.003 0.000 0.226 75 S C 2.019 176.813 174.600 0.322 0.000 1.026 75 S CA 1.245 59.651 58.200 0.344 0.000 0.972 75 S CB -0.861 62.455 63.200 0.194 0.000 0.814 75 S HN 0.580 nan 8.310 nan 0.000 0.477 76 H N 2.391 121.586 119.070 0.208 0.000 2.321 76 H HA 0.274 4.828 4.556 -0.003 0.000 0.300 76 H C 2.586 178.005 175.328 0.151 0.000 1.087 76 H CA 1.423 57.524 56.048 0.089 0.000 1.319 76 H CB -0.873 28.812 29.762 -0.128 0.000 1.379 76 H HN 0.581 nan 8.280 nan 0.000 0.501 77 A N 0.505 123.579 122.820 0.423 0.000 1.933 77 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 77 A C 2.163 179.959 177.584 0.353 0.000 1.175 77 A CA 1.501 53.747 52.037 0.348 0.000 0.628 77 A CB -0.978 18.281 19.000 0.432 0.000 0.814 77 A HN 0.440 nan 8.150 nan 0.000 0.444 78 F N 0.101 120.202 119.950 0.251 0.000 2.186 78 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 78 F C 2.402 178.371 175.800 0.282 0.000 1.090 78 F CA 1.330 59.475 58.000 0.242 0.000 1.307 78 F CB -0.700 38.389 39.000 0.148 0.000 1.019 78 F HN 0.285 nan 8.300 nan 0.000 0.489 79 c N 0.467 119.108 118.600 0.068 0.000 2.425 79 c HA -0.196 4.372 4.570 -0.003 0.000 0.277 79 c C 2.764 176.914 174.090 0.100 0.000 1.280 79 c CA 1.442 57.767 56.329 -0.007 0.000 1.744 79 c CB -1.180 41.378 42.510 0.080 0.000 1.989 79 c HN 0.572 nan 8.230 nan 0.000 0.491 80 Q N -1.212 118.622 119.800 0.058 0.000 2.046 80 Q HA -0.194 4.144 4.340 -0.003 0.000 0.200 80 Q C 2.289 178.484 176.000 0.325 0.000 0.975 80 Q CA 1.559 57.322 55.803 -0.066 0.000 0.836 80 Q CB -0.339 28.093 28.738 -0.509 0.000 0.896 80 Q HN 0.836 nan 8.270 nan 0.000 0.428 81 W N 0.823 122.203 121.300 0.134 0.000 2.335 81 W HA -0.275 4.383 4.660 -0.003 0.000 0.311 81 W C 1.888 178.369 176.519 -0.063 0.000 1.213 81 W CA 1.426 58.824 57.345 0.088 0.000 1.274 81 W CB -0.599 28.902 29.460 0.069 0.000 1.148 81 W HN 0.166 nan 8.180 nan 0.000 0.498 82 F N 1.294 121.173 119.950 -0.118 0.000 2.091 82 F HA -0.301 4.225 4.527 -0.003 0.000 0.299 82 F C 2.290 177.997 175.800 -0.155 0.000 1.103 82 F CA 2.918 60.757 58.000 -0.269 0.000 1.228 82 F CB -0.904 37.737 39.000 -0.599 0.000 0.984 82 F HN -0.288 nan 8.300 nan 0.000 0.477 83 V N 1.094 121.095 119.914 0.146 0.000 2.287 83 V HA -0.350 3.768 4.120 -0.003 0.000 0.248 83 V C 2.578 178.648 176.094 -0.040 0.000 1.053 83 V CA 2.420 64.799 62.300 0.132 0.000 1.027 83 V CB -0.921 31.157 31.823 0.425 0.000 0.646 83 V HN 0.384 nan 8.190 nan 0.000 0.447 84 R N -0.043 120.422 120.500 -0.057 0.000 2.075 84 R HA -0.203 4.136 4.340 -0.003 0.000 0.232 84 R C 2.308 178.390 176.300 -0.364 0.000 1.126 84 R CA 1.788 57.728 56.100 -0.266 0.000 0.963 84 R CB -0.209 29.674 30.300 -0.694 0.000 0.858 84 R HN 0.442 nan 8.270 nan 0.000 0.435 85 E N 0.393 120.314 120.200 -0.466 0.000 2.110 85 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 85 E C 1.685 178.099 176.600 -0.310 0.000 0.988 85 E CA 1.549 57.716 56.400 -0.390 0.000 0.804 85 E CB -0.209 29.285 29.700 -0.344 0.000 0.745 85 E HN 0.475 nan 8.360 nan 0.000 0.458 86 A N 0.085 122.650 122.820 -0.425 0.000 1.858 86 A HA -0.169 4.150 4.320 -0.003 0.000 0.216 86 A C 2.451 179.972 177.584 -0.105 0.000 1.190 86 A CA 2.191 54.036 52.037 -0.320 0.000 0.617 86 A CB -0.992 17.746 19.000 -0.437 0.000 0.827 86 A HN 0.278 nan 8.150 nan 0.000 0.443 87 V N -2.198 117.650 119.914 -0.110 0.000 2.667 87 V HA -0.047 4.071 4.120 -0.003 0.000 0.252 87 V C 2.122 178.225 176.094 0.015 0.000 1.065 87 V CA 1.661 63.941 62.300 -0.034 0.000 1.083 87 V CB -0.788 30.998 31.823 -0.060 0.000 0.692 87 V HN 0.435 nan 8.190 nan 0.000 0.468 88 L N 1.500 122.696 121.223 -0.046 0.000 2.240 88 L HA -0.007 4.332 4.340 -0.003 0.000 0.211 88 L C 2.705 179.617 176.870 0.071 0.000 1.106 88 L CA 1.702 56.530 54.840 -0.019 0.000 0.793 88 L CB -0.720 41.269 42.059 -0.116 0.000 0.927 88 L HN 0.632 nan 8.230 nan 0.000 0.446 89 T N -4.605 109.982 114.554 0.055 0.000 3.044 89 T HA -0.063 4.285 4.350 -0.003 0.000 0.250 89 T C 0.613 175.366 174.700 0.089 0.000 1.081 89 T CA -0.290 61.868 62.100 0.098 0.000 1.040 89 T CB -0.346 68.538 68.868 0.027 0.000 0.962 89 T HN 0.097 nan 8.240 nan 0.000 0.506 90 Y N 2.651 122.948 120.300 -0.004 0.000 2.721 90 Y HA 0.366 4.914 4.550 -0.003 0.000 0.329 90 Y C 1.464 177.276 175.900 -0.147 0.000 1.211 90 Y CA 0.778 58.845 58.100 -0.056 0.000 1.512 90 Y CB -0.236 38.197 38.460 -0.044 0.000 1.249 90 Y HN 0.427 nan 8.280 nan 0.000 0.549 91 G N 3.766 111.972 108.800 -0.990 0.000 2.241 91 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.244 91 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.244 91 G C 0.468 174.801 174.900 -0.945 0.000 0.998 91 G CA 0.647 45.175 45.100 -0.952 0.000 0.621 91 G HN 0.701 nan 8.290 nan 0.000 0.519 92 Y N -0.124 120.044 120.300 -0.220 0.000 2.609 92 Y HA 0.439 4.987 4.550 -0.003 0.000 0.281 92 Y C 1.331 177.148 175.900 -0.139 0.000 1.132 92 Y CA 0.392 58.405 58.100 -0.146 0.000 1.264 92 Y CB 0.608 39.008 38.460 -0.100 0.000 1.325 92 Y HN 0.175 nan 8.280 nan 0.000 0.514 93 E N 1.361 121.537 120.200 -0.039 0.000 2.146 93 E HA 0.117 4.466 4.350 -0.003 0.000 0.282 93 E C 0.821 177.315 176.600 -0.176 0.000 0.989 93 E CA 0.240 56.605 56.400 -0.060 0.000 0.799 93 E CB 1.634 31.331 29.700 -0.004 0.000 1.088 93 E HN 0.338 nan 8.360 nan 0.000 0.397 94 S N 4.880 120.440 115.700 -0.233 0.000 2.370 94 S HA -0.213 4.256 4.470 -0.003 0.000 0.226 94 S C 1.491 175.816 174.600 -0.458 0.000 1.033 94 S CA 1.078 59.066 58.200 -0.352 0.000 1.011 94 S CB -0.379 62.591 63.200 -0.383 0.000 0.852 94 S HN 0.625 nan 8.310 nan 0.000 0.457 95 H N 0.592 119.458 119.070 -0.341 0.000 2.299 95 H HA 0.054 4.609 4.556 -0.002 0.000 0.302 95 H C 2.240 176.931 175.328 -1.061 0.000 1.078 95 H CA 1.878 57.506 56.048 -0.700 0.000 1.323 95 H CB -0.633 28.796 29.762 -0.555 0.000 1.381 95 H HN 0.483 nan 8.280 nan 0.000 0.498 96 M N 0.859 120.212 119.600 -0.411 0.000 2.159 96 M HA -0.130 4.348 4.480 -0.003 0.000 0.263 96 M C 2.092 178.395 176.300 0.004 0.000 1.063 96 M CA 1.466 56.705 55.300 -0.101 0.000 1.110 96 M CB -0.371 32.265 32.600 0.061 0.000 1.374 96 M HN 0.070 nan 8.290 nan 0.000 0.411 97 T N -0.219 114.248 114.554 -0.145 0.000 2.684 97 T HA -0.190 4.158 4.350 -0.003 0.000 0.267 97 T C 1.661 176.352 174.700 -0.015 0.000 1.036 97 T CA 1.843 63.823 62.100 -0.201 0.000 1.148 97 T CB -0.365 68.241 68.868 -0.436 0.000 0.863 97 T HN 0.485 nan 8.240 nan 0.000 0.436 98 E N 0.629 120.749 120.200 -0.132 0.000 2.106 98 E HA -0.030 4.318 4.350 -0.003 0.000 0.192 98 E C 1.800 178.485 176.600 0.141 0.000 0.984 98 E CA 1.186 57.560 56.400 -0.042 0.000 0.806 98 E CB -0.518 29.111 29.700 -0.118 0.000 0.750 98 E HN 0.662 nan 8.360 nan 0.000 0.458 99 F N 0.269 120.317 119.950 0.163 0.000 2.046 99 F HA -0.203 4.322 4.527 -0.002 0.000 0.297 99 F C 2.149 178.048 175.800 0.165 0.000 1.123 99 F CA 0.701 58.813 58.000 0.187 0.000 1.199 99 F CB -0.287 38.928 39.000 0.358 0.000 0.972 99 F HN 0.025 nan 8.300 nan 0.000 0.474 100 L N -0.204 121.282 121.223 0.438 0.000 2.201 100 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 100 L C 2.000 178.965 176.870 0.159 0.000 1.105 100 L CA 0.691 55.690 54.840 0.266 0.000 0.775 100 L CB -0.694 41.466 42.059 0.167 0.000 0.913 100 L HN 0.200 nan 8.230 nan 0.000 0.440 101 N N 0.088 118.923 118.700 0.225 0.000 2.171 101 N HA -0.111 4.627 4.740 -0.003 0.000 0.184 101 N C 1.799 177.363 175.510 0.089 0.000 1.021 101 N CA 1.051 54.191 53.050 0.149 0.000 0.854 101 N CB 0.022 38.596 38.487 0.144 0.000 0.994 101 N HN 0.261 nan 8.380 nan 0.000 0.426 102 K N 0.353 120.814 120.400 0.101 0.000 2.137 102 K HA 0.089 4.407 4.320 -0.003 0.000 0.202 102 K C 0.828 177.445 176.600 0.028 0.000 1.052 102 K CA 0.443 56.769 56.287 0.066 0.000 0.961 102 K CB -0.024 32.528 32.500 0.086 0.000 0.741 102 K HN 0.211 nan 8.250 nan 0.000 0.452 103 L N -1.683 119.544 121.223 0.007 0.000 2.303 103 L HA 0.603 4.941 4.340 -0.003 0.000 0.256 103 L C -0.932 175.860 176.870 -0.130 0.000 1.034 103 L CA -1.015 53.773 54.840 -0.087 0.000 0.832 103 L CB 1.118 43.067 42.059 -0.184 0.000 1.403 103 L HN -0.287 nan 8.230 nan 0.000 0.419 104 D N 0.480 120.764 120.400 -0.194 0.000 2.278 104 D HA 0.433 5.071 4.640 -0.003 0.000 0.245 104 D C -1.364 174.736 176.300 -0.334 0.000 1.052 104 D CA 0.274 54.135 54.000 -0.232 0.000 0.834 104 D CB 1.827 42.450 40.800 -0.295 0.000 1.194 104 D HN 0.392 nan 8.370 nan 0.000 0.481 105 F N 1.858 121.732 119.950 -0.127 0.000 2.361 105 F HA 0.235 4.760 4.527 -0.003 0.000 0.364 105 F C 0.097 175.808 175.800 -0.148 0.000 1.120 105 F CA -0.746 57.221 58.000 -0.056 0.000 1.102 105 F CB 0.659 39.732 39.000 0.122 0.000 1.183 105 F HN 0.225 nan 8.300 nan 0.000 0.476 106 Y N 3.552 123.958 120.300 0.177 0.000 2.452 106 Y HA 0.400 4.949 4.550 -0.003 0.000 0.348 106 Y C -0.157 175.570 175.900 -0.288 0.000 0.985 106 Y CA -0.694 57.396 58.100 -0.018 0.000 1.214 106 Y CB 0.826 39.326 38.460 0.067 0.000 1.136 106 Y HN 0.131 nan 8.280 nan 0.000 0.523 107 V N 6.590 126.479 119.914 -0.041 0.000 2.334 107 V HA 0.216 4.334 4.120 -0.003 0.000 0.281 107 V C -0.338 175.702 176.094 -0.090 0.000 1.016 107 V CA -0.845 61.384 62.300 -0.117 0.000 0.832 107 V CB 1.509 33.346 31.823 0.024 0.000 0.999 107 V HN 0.609 nan 8.190 nan 0.000 0.439 108 L N 8.247 129.364 121.223 -0.177 0.000 2.264 108 L HA 0.415 4.753 4.340 -0.003 0.000 0.287 108 L C -1.548 175.368 176.870 0.077 0.000 1.039 108 L CA -1.889 52.937 54.840 -0.024 0.000 0.829 108 L CB 2.257 44.303 42.059 -0.022 0.000 1.211 108 L HN 0.412 nan 8.230 nan 0.000 0.427 109 P HA -0.135 nan 4.420 nan 0.000 0.215 109 P C -0.579 176.814 177.300 0.155 0.000 1.157 109 P CA 1.027 64.270 63.100 0.239 0.000 0.874 109 P CB 0.205 32.166 31.700 0.435 0.000 0.790 110 V N -1.176 118.840 119.914 0.171 0.000 2.655 110 V HA 0.142 4.260 4.120 -0.003 0.000 0.301 110 V C 0.593 176.667 176.094 -0.035 0.000 1.082 110 V CA -0.515 61.793 62.300 0.013 0.000 0.899 110 V CB 1.790 33.633 31.823 0.034 0.000 1.014 110 V HN -0.143 nan 8.190 nan 0.000 0.429 111 L N 3.530 124.727 121.223 -0.043 0.000 2.121 111 L HA 0.361 4.699 4.340 -0.003 0.000 0.200 111 L C 1.375 178.167 176.870 -0.129 0.000 1.077 111 L CA 1.670 56.468 54.840 -0.069 0.000 0.766 111 L CB -0.104 41.893 42.059 -0.103 0.000 0.931 111 L HN 0.719 nan 8.230 nan 0.000 0.452 112 N N 0.505 119.147 118.700 -0.096 0.000 3.245 112 N HA 0.089 4.827 4.740 -0.003 0.000 0.296 112 N C 1.044 176.571 175.510 0.029 0.000 1.254 112 N CA 0.208 53.245 53.050 -0.022 0.000 1.190 112 N CB -0.387 38.141 38.487 0.069 0.000 1.460 112 N HN 0.420 nan 8.380 nan 0.000 0.538 113 I N -0.089 120.389 120.570 -0.154 0.000 2.226 113 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 113 I C 1.389 177.456 176.117 -0.083 0.000 1.100 113 I CA 0.897 62.005 61.300 -0.321 0.000 1.374 113 I CB 0.020 37.486 38.000 -0.889 0.000 1.057 113 I HN 0.250 nan 8.210 nan 0.000 0.413 114 D N 1.033 121.413 120.400 -0.034 0.000 2.104 114 D HA -0.162 4.477 4.640 -0.003 0.000 0.194 114 D C 2.224 178.618 176.300 0.156 0.000 0.994 114 D CA 1.770 55.802 54.000 0.054 0.000 0.830 114 D CB -0.658 40.180 40.800 0.064 0.000 0.959 114 D HN 0.418 nan 8.370 nan 0.000 0.452 115 G N -0.694 108.257 108.800 0.252 0.000 2.422 115 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 115 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 115 G C 1.568 176.785 174.900 0.528 0.000 1.140 115 G CA 0.349 45.720 45.100 0.452 0.000 0.775 115 G HN 0.235 nan 8.290 nan 0.000 0.545 116 Y N 1.354 121.853 120.300 0.332 0.000 2.145 116 Y HA -0.051 4.497 4.550 -0.003 0.000 0.286 116 Y C 2.584 178.730 175.900 0.411 0.000 1.145 116 Y CA 1.058 59.388 58.100 0.384 0.000 1.148 116 Y CB -0.268 38.363 38.460 0.285 0.000 0.981 116 Y HN 0.176 nan 8.280 nan 0.000 0.507 117 I N -1.265 119.455 120.570 0.250 0.000 2.264 117 I HA -0.369 3.799 4.170 -0.003 0.000 0.248 117 I C 2.039 178.293 176.117 0.229 0.000 1.111 117 I CA 1.627 63.027 61.300 0.167 0.000 1.382 117 I CB -0.588 37.502 38.000 0.151 0.000 1.060 117 I HN 0.207 nan 8.210 nan 0.000 0.418 118 Y N 1.884 122.240 120.300 0.093 0.000 2.224 118 Y HA -0.296 4.252 4.550 -0.003 0.000 0.289 118 Y C 2.942 178.905 175.900 0.105 0.000 1.146 118 Y CA 2.022 60.127 58.100 0.007 0.000 1.182 118 Y CB -0.587 37.733 38.460 -0.233 0.000 0.983 118 Y HN 0.319 nan 8.280 nan 0.000 0.524 119 T N -4.040 110.683 114.554 0.281 0.000 2.962 119 T HA -0.213 4.135 4.350 -0.003 0.000 0.270 119 T C 1.578 176.364 174.700 0.144 0.000 1.088 119 T CA 1.235 63.468 62.100 0.221 0.000 1.127 119 T CB -0.728 68.382 68.868 0.403 0.000 0.883 119 T HN 0.447 nan 8.240 nan 0.000 0.493 120 W N 2.109 123.435 121.300 0.044 0.000 2.576 120 W HA 0.142 4.800 4.660 -0.003 0.000 0.275 120 W C 2.812 179.307 176.519 -0.040 0.000 1.241 120 W CA 1.128 58.475 57.345 0.003 0.000 1.328 120 W CB -0.046 29.315 29.460 -0.166 0.000 1.092 120 W HN 0.447 nan 8.180 nan 0.000 0.586 121 T N -3.957 110.660 114.554 0.105 0.000 3.023 121 T HA 0.231 4.579 4.350 -0.003 0.000 0.249 121 T C 1.544 176.147 174.700 -0.161 0.000 1.050 121 T CA 0.768 62.865 62.100 -0.005 0.000 1.088 121 T CB 0.301 69.175 68.868 0.011 0.000 0.946 121 T HN -0.168 nan 8.240 nan 0.000 0.480 122 K N 0.039 120.214 120.400 -0.375 0.000 2.770 122 K HA 0.355 4.673 4.320 -0.003 0.000 0.195 122 K C -0.475 175.864 176.600 -0.436 0.000 1.515 122 K CA -0.016 55.976 56.287 -0.491 0.000 1.199 122 K CB 0.916 32.897 32.500 -0.864 0.000 1.681 122 K HN 0.163 nan 8.250 nan 0.000 0.586 123 N N 0.702 119.096 118.700 -0.510 0.000 2.607 123 N HA 0.134 4.872 4.740 -0.003 0.000 0.271 123 N C -0.005 175.502 175.510 -0.005 0.000 1.142 123 N CA -0.046 52.910 53.050 -0.157 0.000 0.810 123 N CB 1.319 39.827 38.487 0.034 0.000 1.306 123 N HN -0.097 nan 8.380 nan 0.000 0.536 124 R N 2.965 123.416 120.500 -0.081 0.000 2.170 124 R HA 0.079 4.417 4.340 -0.003 0.000 0.242 124 R C 1.018 177.232 176.300 -0.144 0.000 1.145 124 R CA 1.681 57.672 56.100 -0.181 0.000 0.984 124 R CB -0.030 30.091 30.300 -0.298 0.000 0.869 124 R HN 0.554 nan 8.270 nan 0.000 0.455 125 M N -0.541 119.042 119.600 -0.028 0.000 2.453 125 M HA 0.061 4.539 4.480 -0.003 0.000 0.239 125 M C -0.246 176.069 176.300 0.025 0.000 1.151 125 M CA -0.270 55.007 55.300 -0.037 0.000 0.989 125 M CB -0.539 32.053 32.600 -0.013 0.000 1.548 125 M HN 0.194 nan 8.290 nan 0.000 0.479 126 W N 1.961 123.266 121.300 0.007 0.000 2.158 126 W HA -0.006 4.652 4.660 -0.003 0.000 0.339 126 W C 1.091 177.629 176.519 0.031 0.000 1.294 126 W CA 0.745 58.144 57.345 0.091 0.000 1.231 126 W CB 0.776 30.412 29.460 0.294 0.000 1.143 126 W HN 0.322 nan 8.180 nan 0.000 0.571 127 R N 2.337 122.463 120.500 -0.624 0.000 2.437 127 R HA 0.101 4.440 4.340 -0.003 0.000 0.184 127 R C 0.386 176.552 176.300 -0.223 0.000 0.850 127 R CA -0.002 55.874 56.100 -0.373 0.000 1.073 127 R CB 0.118 30.123 30.300 -0.492 0.000 1.336 127 R HN 0.300 nan 8.270 nan 0.000 0.640 128 K N 1.266 121.361 120.400 -0.509 0.000 2.233 128 K HA 0.105 4.423 4.320 -0.003 0.000 0.239 128 K C 0.327 177.056 176.600 0.215 0.000 1.064 128 K CA 0.346 56.559 56.287 -0.124 0.000 0.884 128 K CB 0.425 32.807 32.500 -0.197 0.000 1.166 128 K HN 0.229 nan 8.250 nan 0.000 0.512 129 T N -1.051 113.626 114.554 0.206 0.000 2.729 129 T HA 0.198 4.546 4.350 -0.003 0.000 0.298 129 T C 0.727 175.581 174.700 0.257 0.000 1.013 129 T CA -0.581 61.637 62.100 0.196 0.000 0.957 129 T CB 0.519 69.411 68.868 0.039 0.000 1.130 129 T HN 0.317 nan 8.240 nan 0.000 0.526 130 R N 0.736 121.268 120.500 0.053 0.000 2.700 130 R HA 0.281 4.619 4.340 -0.003 0.000 0.377 130 R C 0.563 176.680 176.300 -0.305 0.000 1.130 130 R CA -0.260 55.777 56.100 -0.104 0.000 1.055 130 R CB -0.359 29.839 30.300 -0.171 0.000 1.387 130 R HN 0.849 nan 8.270 nan 0.000 0.580 131 S N -0.553 114.841 115.700 -0.510 0.000 2.617 131 S HA 0.314 4.783 4.470 -0.003 0.000 0.269 131 S C 0.391 174.585 174.600 -0.677 0.000 1.292 131 S CA -0.260 57.184 58.200 -1.259 0.000 1.010 131 S CB 1.545 64.020 63.200 -1.208 0.000 0.944 131 S HN 0.021 nan 8.310 nan 0.000 0.536 132 T N 3.152 117.275 114.554 -0.719 0.000 2.897 132 T HA 0.314 4.662 4.350 -0.003 0.000 0.294 132 T C -0.255 174.382 174.700 -0.106 0.000 1.004 132 T CA -0.395 61.584 62.100 -0.202 0.000 1.106 132 T CB -0.042 68.850 68.868 0.040 0.000 0.949 132 T HN 0.628 nan 8.240 nan 0.000 0.520 133 N N 1.671 120.341 118.700 -0.049 0.000 2.372 133 N HA 0.473 5.211 4.740 -0.003 0.000 0.285 133 N C -0.362 175.144 175.510 -0.007 0.000 1.008 133 N CA -0.500 52.542 53.050 -0.014 0.000 0.880 133 N CB 1.959 40.408 38.487 -0.063 0.000 1.239 133 N HN 0.706 nan 8.380 nan 0.000 0.484 134 A N 0.617 123.448 122.820 0.019 0.000 2.483 134 A HA 0.446 4.764 4.320 -0.003 0.000 0.238 134 A C 1.356 178.940 177.584 0.001 0.000 1.070 134 A CA 0.828 52.876 52.037 0.017 0.000 0.770 134 A CB -0.380 18.638 19.000 0.030 0.000 1.008 134 A HN 0.964 nan 8.150 nan 0.000 0.497 135 G N 0.002 108.802 108.800 -0.000 0.000 2.166 135 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.260 135 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.260 135 G C 0.419 175.306 174.900 -0.022 0.000 0.986 135 G CA 1.252 46.348 45.100 -0.008 0.000 0.683 135 G HN 1.940 nan 8.290 nan 0.000 0.527 136 T N -2.289 112.249 114.554 -0.028 0.000 2.802 136 T HA 0.565 4.913 4.350 -0.003 0.000 0.311 136 T C 1.310 175.991 174.700 -0.032 0.000 1.405 136 T CA 1.023 63.100 62.100 -0.039 0.000 1.016 136 T CB 0.887 69.712 68.868 -0.072 0.000 1.352 136 T HN 0.632 nan 8.240 nan 0.000 0.498 137 T N -0.581 113.956 114.554 -0.028 0.000 3.067 137 T HA 0.170 4.518 4.350 -0.003 0.000 0.257 137 T C 1.107 175.794 174.700 -0.022 0.000 1.105 137 T CA 0.042 62.131 62.100 -0.019 0.000 1.104 137 T CB -0.620 68.243 68.868 -0.009 0.000 0.925 137 T HN 0.590 nan 8.240 nan 0.000 0.498 138 c N 3.522 122.101 118.600 -0.035 0.000 2.633 138 c HA 0.326 4.894 4.570 -0.003 0.000 0.415 138 c C 0.538 174.611 174.090 -0.028 0.000 1.393 138 c CA -1.036 55.275 56.329 -0.029 0.000 1.700 138 c CB -1.468 40.995 42.510 -0.080 0.000 2.541 138 c HN 0.457 nan 8.230 nan 0.000 0.603 139 I N 3.628 124.223 120.570 0.042 0.000 2.377 139 I HA 0.663 4.831 4.170 -0.003 0.000 0.293 139 I C 0.655 176.903 176.117 0.217 0.000 0.987 139 I CA 0.636 61.967 61.300 0.050 0.000 1.185 139 I CB 0.435 38.401 38.000 -0.056 0.000 1.341 139 I HN 0.997 nan 8.210 nan 0.000 0.455 140 G N 4.281 113.155 108.800 0.124 0.000 2.674 140 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.686 140 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.686 140 G C -0.769 174.262 174.900 0.218 0.000 1.195 140 G CA -0.986 44.222 45.100 0.181 0.000 0.776 140 G HN 0.637 nan 8.290 nan 0.000 0.654 141 T N 1.528 116.181 114.554 0.164 0.000 2.876 141 T HA 0.526 4.874 4.350 -0.003 0.000 0.289 141 T C -0.624 174.119 174.700 0.071 0.000 1.014 141 T CA -0.468 61.720 62.100 0.147 0.000 0.986 141 T CB 1.916 70.785 68.868 0.001 0.000 1.021 141 T HN 0.733 nan 8.240 nan 0.000 0.458 142 D N 3.666 124.106 120.400 0.067 0.000 2.339 142 D HA 0.159 4.798 4.640 -0.003 0.000 0.256 142 D C -1.143 175.260 176.300 0.171 0.000 1.214 142 D CA -2.155 51.917 54.000 0.119 0.000 0.877 142 D CB 1.477 42.338 40.800 0.102 0.000 1.111 142 D HN 0.111 nan 8.370 nan 0.000 0.478 143 P HA -0.126 nan 4.420 nan 0.000 0.218 143 P C 0.647 178.244 177.300 0.496 0.000 1.149 143 P CA 0.630 63.815 63.100 0.142 0.000 0.817 143 P CB 0.380 31.991 31.700 -0.148 0.000 0.785 144 N N -0.537 118.552 118.700 0.649 0.000 2.375 144 N HA 0.017 4.755 4.740 -0.003 0.000 0.220 144 N C 0.905 176.686 175.510 0.452 0.000 1.170 144 N CA 0.141 53.598 53.050 0.678 0.000 0.833 144 N CB -0.430 38.385 38.487 0.548 0.000 1.069 144 N HN -0.154 nan 8.380 nan 0.000 0.479 145 R N -1.159 119.564 120.500 0.371 0.000 2.538 145 R HA 0.318 4.656 4.340 -0.003 0.000 0.372 145 R C 0.376 176.825 176.300 0.249 0.000 0.950 145 R CA -0.003 56.223 56.100 0.211 0.000 1.168 145 R CB -0.146 30.196 30.300 0.071 0.000 1.542 145 R HN 0.115 nan 8.270 nan 0.000 0.536 146 N N -0.226 118.643 118.700 0.282 0.000 2.214 146 N HA 0.113 4.852 4.740 -0.003 0.000 0.214 146 N C -0.778 174.634 175.510 -0.164 0.000 1.132 146 N CA 0.057 53.176 53.050 0.114 0.000 0.856 146 N CB 0.415 38.820 38.487 -0.136 0.000 1.020 146 N HN -0.087 nan 8.380 nan 0.000 0.509 147 F N 0.628 120.640 119.950 0.103 0.000 2.378 147 F HA 0.178 4.703 4.527 -0.003 0.000 0.325 147 F C 1.060 176.869 175.800 0.016 0.000 1.097 147 F CA -0.911 57.025 58.000 -0.105 0.000 1.079 147 F CB 0.684 39.597 39.000 -0.145 0.000 1.240 147 F HN -0.122 nan 8.300 nan 0.000 0.519 148 D N 1.661 122.095 120.400 0.056 0.000 2.767 148 D HA 0.338 4.977 4.640 -0.003 0.000 0.231 148 D C -0.715 175.768 176.300 0.304 0.000 1.105 148 D CA 0.240 54.340 54.000 0.167 0.000 1.024 148 D CB -0.465 40.427 40.800 0.153 0.000 1.123 148 D HN 0.534 nan 8.370 nan 0.000 0.470 149 A N 1.000 123.944 122.820 0.205 0.000 2.763 149 A HA 0.590 4.908 4.320 -0.003 0.000 0.325 149 A C 1.055 178.331 177.584 -0.513 0.000 1.209 149 A CA -0.330 51.649 52.037 -0.096 0.000 0.764 149 A CB 0.328 19.456 19.000 0.214 0.000 1.120 149 A HN 0.435 nan 8.150 nan 0.000 0.463 150 G N 0.752 109.201 108.800 -0.585 0.000 2.305 150 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.287 150 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.287 150 G C 0.266 175.105 174.900 -0.101 0.000 1.036 150 G CA 0.456 45.303 45.100 -0.420 0.000 0.887 150 G HN 1.640 nan 8.290 nan 0.000 0.505 151 W N -1.018 120.190 121.300 -0.153 0.000 2.550 151 W HA 0.173 4.831 4.660 -0.003 0.000 0.339 151 W C 1.383 177.864 176.519 -0.064 0.000 1.174 151 W CA 0.901 58.197 57.345 -0.082 0.000 1.243 151 W CB -0.285 29.127 29.460 -0.080 0.000 1.172 151 W HN 1.034 nan 8.180 nan 0.000 0.566 152 c N 4.768 122.890 118.600 -0.796 0.000 4.297 152 c HA -0.316 4.252 4.570 -0.003 0.000 0.290 152 c C 2.069 175.903 174.090 -0.426 0.000 1.444 152 c CA 2.043 57.868 56.329 -0.841 0.000 1.982 152 c CB -2.499 39.067 42.510 -1.572 0.000 1.276 152 c HN 0.932 nan 8.230 nan 0.000 0.797 153 T N -3.792 110.622 114.554 -0.234 0.000 3.081 153 T HA 0.335 4.683 4.350 -0.003 0.000 0.255 153 T C 0.523 175.170 174.700 -0.089 0.000 1.113 153 T CA 1.272 63.299 62.100 -0.121 0.000 1.082 153 T CB 0.423 69.264 68.868 -0.044 0.000 0.939 153 T HN 1.031 nan 8.240 nan 0.000 0.506 154 T N -0.988 113.504 114.554 -0.103 0.000 3.003 154 T HA 0.452 4.800 4.350 -0.003 0.000 0.354 154 T C 0.482 175.117 174.700 -0.109 0.000 1.651 154 T CA 0.338 62.389 62.100 -0.082 0.000 1.103 154 T CB 0.764 69.605 68.868 -0.045 0.000 1.450 154 T HN 0.865 nan 8.240 nan 0.000 0.484 155 G N 1.374 110.101 108.800 -0.121 0.000 2.203 155 G HA2 0.163 4.122 3.960 -0.003 0.000 0.263 155 G HA3 0.163 4.122 3.960 -0.003 0.000 0.263 155 G C 0.248 175.040 174.900 -0.181 0.000 1.012 155 G CA 0.577 45.573 45.100 -0.173 0.000 0.749 155 G HN 1.530 nan 8.290 nan 0.000 0.512 156 A N -1.144 121.579 122.820 -0.162 0.000 2.498 156 A HA 0.942 5.260 4.320 -0.003 0.000 0.298 156 A C -0.002 177.498 177.584 -0.139 0.000 1.075 156 A CA 0.545 52.482 52.037 -0.167 0.000 0.714 156 A CB 1.704 20.556 19.000 -0.248 0.000 1.299 156 A HN 1.809 nan 8.150 nan 0.000 0.407 157 S N -0.276 115.374 115.700 -0.083 0.000 2.549 157 S HA 0.538 5.006 4.470 -0.003 0.000 0.297 157 S C 0.783 175.410 174.600 0.044 0.000 1.115 157 S CA 0.332 58.513 58.200 -0.031 0.000 1.059 157 S CB 1.237 64.431 63.200 -0.009 0.000 1.046 157 S HN 1.426 nan 8.310 nan 0.000 0.506 158 T N -0.490 114.085 114.554 0.035 0.000 3.107 158 T HA 0.200 4.548 4.350 -0.003 0.000 0.249 158 T C 0.001 174.792 174.700 0.151 0.000 1.096 158 T CA -0.157 62.010 62.100 0.112 0.000 1.012 158 T CB -0.304 68.578 68.868 0.023 0.000 0.977 158 T HN 0.548 nan 8.240 nan 0.000 0.527 159 D N 1.884 122.307 120.400 0.038 0.000 2.280 159 D HA 0.329 4.967 4.640 -0.003 0.000 0.236 159 D C -1.994 174.052 176.300 -0.423 0.000 1.082 159 D CA -2.616 51.296 54.000 -0.148 0.000 0.834 159 D CB 2.231 42.975 40.800 -0.093 0.000 1.100 159 D HN -0.101 nan 8.370 nan 0.000 0.486 160 P HA -0.049 nan 4.420 nan 0.000 0.221 160 P C 0.937 177.961 177.300 -0.460 0.000 1.145 160 P CA 0.720 63.110 63.100 -1.183 0.000 0.795 160 P CB 0.290 31.528 31.700 -0.770 0.000 0.775 161 c N -1.760 116.675 118.600 -0.276 0.000 2.539 161 c HA 0.113 4.681 4.570 -0.003 0.000 0.268 161 c C 0.788 174.817 174.090 -0.102 0.000 1.395 161 c CA -0.078 56.170 56.329 -0.134 0.000 1.757 161 c CB -1.356 41.096 42.510 -0.095 0.000 1.851 161 c HN 0.198 nan 8.230 nan 0.000 0.545 162 D N 0.899 121.232 120.400 -0.111 0.000 2.225 162 D HA 0.127 4.766 4.640 -0.003 0.000 0.249 162 D C 1.038 177.291 176.300 -0.078 0.000 1.052 162 D CA -0.218 53.737 54.000 -0.075 0.000 0.909 162 D CB 0.529 41.300 40.800 -0.048 0.000 1.186 162 D HN 0.166 nan 8.370 nan 0.000 0.431 163 E N 0.018 120.150 120.200 -0.113 0.000 2.338 163 E HA -0.088 4.261 4.350 -0.003 0.000 0.197 163 E C 0.931 177.459 176.600 -0.120 0.000 1.007 163 E CA 0.911 57.207 56.400 -0.174 0.000 0.849 163 E CB -0.058 29.524 29.700 -0.196 0.000 0.774 163 E HN 0.509 nan 8.360 nan 0.000 0.506 164 T N -2.046 112.471 114.554 -0.061 0.000 3.269 164 T HA 0.053 4.402 4.350 -0.003 0.000 0.269 164 T C 0.196 174.913 174.700 0.028 0.000 0.993 164 T CA -0.710 61.366 62.100 -0.040 0.000 0.909 164 T CB -0.660 68.157 68.868 -0.085 0.000 1.115 164 T HN -0.074 nan 8.240 nan 0.000 0.543 165 Y N 2.396 122.645 120.300 -0.086 0.000 2.717 165 Y HA 0.185 4.733 4.550 -0.003 0.000 0.330 165 Y C 1.555 177.436 175.900 -0.033 0.000 1.217 165 Y CA -1.575 56.486 58.100 -0.064 0.000 1.506 165 Y CB 0.275 38.707 38.460 -0.047 0.000 1.268 165 Y HN 0.567 nan 8.280 nan 0.000 0.561 166 c N 4.287 122.666 118.600 -0.367 0.000 2.576 166 c HA 0.627 5.195 4.570 -0.003 0.000 0.267 166 c C 1.057 174.962 174.090 -0.308 0.000 1.364 166 c CA -0.044 56.066 56.329 -0.366 0.000 1.723 166 c CB -1.675 40.464 42.510 -0.618 0.000 1.778 166 c HN 1.408 nan 8.230 nan 0.000 0.572 167 G N 0.997 109.106 108.800 -1.151 0.000 2.746 167 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.685 167 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.685 167 G C 0.497 175.214 174.900 -0.304 0.000 1.350 167 G CA 0.203 44.849 45.100 -0.756 0.000 0.837 167 G HN 1.197 nan 8.290 nan 0.000 0.564 168 S N -0.523 115.150 115.700 -0.044 0.000 2.453 168 S HA 0.516 4.984 4.470 -0.003 0.000 0.231 168 S C 1.176 175.819 174.600 0.072 0.000 1.005 168 S CA 1.895 60.169 58.200 0.123 0.000 0.949 168 S CB 0.039 63.292 63.200 0.088 0.000 0.774 168 S HN 2.517 nan 8.310 nan 0.000 0.510 169 A N 0.004 122.698 122.820 -0.209 0.000 2.544 169 A HA 0.748 5.066 4.320 -0.003 0.000 0.291 169 A C -0.749 176.144 177.584 -1.152 0.000 1.055 169 A CA -0.569 50.912 52.037 -0.928 0.000 0.651 169 A CB 0.012 18.687 19.000 -0.542 0.000 1.296 169 A HN 0.989 nan 8.150 nan 0.000 0.431 170 A N 0.181 122.006 122.820 -1.658 0.000 2.511 170 A HA 0.517 4.835 4.320 -0.003 0.000 0.242 170 A C 0.621 177.808 177.584 -0.663 0.000 1.069 170 A CA 1.028 52.360 52.037 -1.176 0.000 0.763 170 A CB -0.728 17.706 19.000 -0.944 0.000 1.001 170 A HN 1.440 nan 8.150 nan 0.000 0.498 171 E N 0.941 120.786 120.200 -0.592 0.000 2.791 171 E HA -0.254 4.094 4.350 -0.003 0.000 0.271 171 E C 1.217 177.604 176.600 -0.356 0.000 1.044 171 E CA 0.706 56.802 56.400 -0.507 0.000 0.814 171 E CB -2.133 27.296 29.700 -0.452 0.000 1.400 171 E HN 1.019 nan 8.360 nan 0.000 0.423 172 S N -0.469 115.035 115.700 -0.327 0.000 2.383 172 S HA -0.126 4.342 4.470 -0.003 0.000 0.227 172 S C 0.858 175.365 174.600 -0.156 0.000 1.026 172 S CA 0.686 58.758 58.200 -0.214 0.000 0.981 172 S CB 0.148 63.241 63.200 -0.178 0.000 0.818 172 S HN 0.190 nan 8.310 nan 0.000 0.472 173 E N 1.887 121.975 120.200 -0.188 0.000 2.316 173 E HA 0.238 4.586 4.350 -0.003 0.000 0.275 173 E C 0.651 177.174 176.600 -0.128 0.000 1.029 173 E CA -0.140 56.180 56.400 -0.135 0.000 0.871 173 E CB 0.742 30.345 29.700 -0.161 0.000 1.022 173 E HN 0.429 nan 8.360 nan 0.000 0.418 174 K N 2.096 122.469 120.400 -0.046 0.000 2.152 174 K HA -0.205 4.114 4.320 -0.003 0.000 0.206 174 K C 1.389 177.942 176.600 -0.078 0.000 1.048 174 K CA 1.407 57.665 56.287 -0.047 0.000 0.933 174 K CB 0.127 32.628 32.500 0.002 0.000 0.721 174 K HN 0.317 nan 8.250 nan 0.000 0.447 175 E N 0.067 120.212 120.200 -0.091 0.000 2.047 175 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 175 E C 2.199 178.718 176.600 -0.135 0.000 0.987 175 E CA 1.980 58.316 56.400 -0.107 0.000 0.799 175 E CB -0.558 29.063 29.700 -0.132 0.000 0.752 175 E HN 0.462 nan 8.360 nan 0.000 0.449 176 T N -0.696 113.711 114.554 -0.245 0.000 2.857 176 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 176 T C 1.908 176.378 174.700 -0.383 0.000 1.048 176 T CA 1.340 63.197 62.100 -0.404 0.000 1.139 176 T CB -0.153 68.177 68.868 -0.898 0.000 0.874 176 T HN -0.032 nan 8.240 nan 0.000 0.455 177 K N 2.253 122.464 120.400 -0.315 0.000 2.097 177 K HA 0.226 4.544 4.320 -0.003 0.000 0.206 177 K C 2.359 178.893 176.600 -0.111 0.000 1.049 177 K CA 1.379 57.525 56.287 -0.237 0.000 0.933 177 K CB -0.989 31.399 32.500 -0.187 0.000 0.717 177 K HN 0.423 nan 8.250 nan 0.000 0.442 178 A N 0.802 123.583 122.820 -0.065 0.000 1.929 178 A HA -0.054 4.265 4.320 -0.003 0.000 0.216 178 A C 2.198 179.835 177.584 0.087 0.000 1.176 178 A CA 1.229 53.274 52.037 0.014 0.000 0.628 178 A CB -0.573 18.431 19.000 0.008 0.000 0.816 178 A HN 0.377 nan 8.150 nan 0.000 0.444 179 L N -0.653 120.624 121.223 0.089 0.000 2.027 179 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 179 L C 2.907 179.879 176.870 0.171 0.000 1.074 179 L CA 1.629 56.583 54.840 0.191 0.000 0.745 179 L CB -0.697 41.540 42.059 0.297 0.000 0.898 179 L HN 0.431 nan 8.230 nan 0.000 0.433 180 A N -0.247 122.597 122.820 0.040 0.000 1.908 180 A HA -0.268 4.051 4.320 -0.003 0.000 0.218 180 A C 1.835 179.506 177.584 0.146 0.000 1.181 180 A CA 2.044 54.041 52.037 -0.066 0.000 0.627 180 A CB -0.630 18.115 19.000 -0.425 0.000 0.818 180 A HN 0.475 nan 8.150 nan 0.000 0.445 181 D N -1.212 119.238 120.400 0.084 0.000 2.097 181 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 181 D C 1.635 177.995 176.300 0.099 0.000 0.989 181 D CA 1.340 55.392 54.000 0.086 0.000 0.827 181 D CB -0.446 40.389 40.800 0.058 0.000 0.966 181 D HN 0.489 nan 8.370 nan 0.000 0.456 182 F N 1.382 121.348 119.950 0.026 0.000 2.075 182 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 182 F C 2.247 178.034 175.800 -0.022 0.000 1.113 182 F CA 1.236 59.237 58.000 0.002 0.000 1.218 182 F CB -0.262 38.746 39.000 0.013 0.000 0.984 182 F HN -0.136 nan 8.300 nan 0.000 0.472 183 I N 0.118 120.765 120.570 0.129 0.000 2.264 183 I HA -0.300 3.868 4.170 -0.003 0.000 0.248 183 I C 2.507 178.603 176.117 -0.036 0.000 1.111 183 I CA 1.339 62.652 61.300 0.022 0.000 1.382 183 I CB -0.540 37.557 38.000 0.161 0.000 1.060 183 I HN 0.144 nan 8.210 nan 0.000 0.418 184 R N 0.677 121.216 120.500 0.066 0.000 2.092 184 R HA -0.080 4.258 4.340 -0.003 0.000 0.231 184 R C 1.730 177.983 176.300 -0.078 0.000 1.119 184 R CA 1.095 57.206 56.100 0.019 0.000 0.970 184 R CB -0.245 30.120 30.300 0.109 0.000 0.864 184 R HN 0.414 nan 8.270 nan 0.000 0.440 185 N N 0.676 119.288 118.700 -0.146 0.000 2.515 185 N HA -0.027 4.711 4.740 -0.003 0.000 0.185 185 N C -0.411 174.949 175.510 -0.250 0.000 1.109 185 N CA 0.603 53.543 53.050 -0.182 0.000 0.903 185 N CB 0.169 38.548 38.487 -0.180 0.000 0.969 185 N HN 0.213 nan 8.380 nan 0.000 0.450 186 N N 0.183 118.689 118.700 -0.323 0.000 2.617 186 N HA 0.099 4.837 4.740 -0.003 0.000 0.263 186 N C -0.058 175.381 175.510 -0.120 0.000 1.074 186 N CA -0.050 52.842 53.050 -0.265 0.000 0.841 186 N CB 1.737 39.922 38.487 -0.503 0.000 1.221 186 N HN -0.188 nan 8.380 nan 0.000 0.529 187 S N 0.309 115.993 115.700 -0.027 0.000 2.293 187 S HA -0.339 4.129 4.470 -0.003 0.000 0.222 187 S C 1.751 176.367 174.600 0.027 0.000 1.310 187 S CA 2.505 60.702 58.200 -0.005 0.000 1.802 187 S CB -0.850 62.346 63.200 -0.006 0.000 2.507 187 S HN 0.781 nan 8.310 nan 0.000 0.658 188 S N 0.621 116.352 115.700 0.053 0.000 2.483 188 S HA 0.332 4.800 4.470 -0.003 0.000 0.221 188 S C 0.567 175.248 174.600 0.134 0.000 1.030 188 S CA -0.152 58.105 58.200 0.094 0.000 0.925 188 S CB -0.317 62.962 63.200 0.130 0.000 0.795 188 S HN 0.571 nan 8.310 nan 0.000 0.511 189 I N 3.063 123.726 120.570 0.155 0.000 2.483 189 I HA 0.155 4.324 4.170 -0.003 0.000 0.291 189 I C 0.925 177.140 176.117 0.163 0.000 1.112 189 I CA -0.407 61.021 61.300 0.213 0.000 1.350 189 I CB 0.721 38.867 38.000 0.242 0.000 1.419 189 I HN 0.071 nan 8.210 nan 0.000 0.523 190 K N 4.968 125.477 120.400 0.180 0.000 2.323 190 K HA 0.358 4.676 4.320 -0.003 0.000 0.197 190 K C 0.356 177.129 176.600 0.288 0.000 1.043 190 K CA 0.282 56.686 56.287 0.195 0.000 0.997 190 K CB 0.468 33.066 32.500 0.163 0.000 0.807 190 K HN 0.654 nan 8.250 nan 0.000 0.497 191 A N 0.322 123.323 122.820 0.302 0.000 2.572 191 A HA 0.577 4.895 4.320 -0.003 0.000 0.295 191 A C -2.013 175.829 177.584 0.430 0.000 1.072 191 A CA -0.672 51.592 52.037 0.378 0.000 0.691 191 A CB 1.162 20.375 19.000 0.355 0.000 1.291 191 A HN 0.126 nan 8.150 nan 0.000 0.404 192 Y N 1.744 122.230 120.300 0.310 0.000 2.331 192 Y HA 0.707 5.255 4.550 -0.003 0.000 0.334 192 Y C -1.460 174.655 175.900 0.359 0.000 0.960 192 Y CA -0.931 57.368 58.100 0.331 0.000 1.130 192 Y CB 1.384 39.982 38.460 0.231 0.000 1.164 192 Y HN 0.587 nan 8.280 nan 0.000 0.458 193 L N 6.353 127.452 121.223 -0.207 0.000 2.349 193 L HA 0.483 4.822 4.340 -0.003 0.000 0.278 193 L C -0.453 176.210 176.870 -0.345 0.000 0.996 193 L CA -0.741 54.042 54.840 -0.094 0.000 0.825 193 L CB 2.088 44.159 42.059 0.019 0.000 1.243 193 L HN 0.620 nan 8.230 nan 0.000 0.412 194 T N 4.546 118.980 114.554 -0.200 0.000 2.815 194 T HA 0.526 4.875 4.350 -0.003 0.000 0.289 194 T C -0.339 174.475 174.700 0.190 0.000 1.000 194 T CA -0.466 61.571 62.100 -0.106 0.000 0.958 194 T CB 0.444 69.210 68.868 -0.168 0.000 0.944 194 T HN 0.223 nan 8.240 nan 0.000 0.442 195 I N 6.696 127.391 120.570 0.208 0.000 2.352 195 I HA 0.390 4.558 4.170 -0.003 0.000 0.290 195 I C 0.812 177.132 176.117 0.338 0.000 1.036 195 I CA -0.246 61.211 61.300 0.261 0.000 1.336 195 I CB 0.220 38.303 38.000 0.139 0.000 1.407 195 I HN 0.716 nan 8.210 nan 0.000 0.497 196 H N 3.456 122.628 119.070 0.170 0.000 3.043 196 H HA 0.715 5.269 4.556 -0.003 0.000 0.302 196 H C -0.430 175.053 175.328 0.259 0.000 1.506 196 H CA -0.802 55.381 56.048 0.225 0.000 1.282 196 H CB 2.515 32.403 29.762 0.210 0.000 1.914 196 H HN 0.601 nan 8.280 nan 0.000 0.625 197 S N -0.123 115.838 115.700 0.435 0.000 2.567 197 S HA 0.415 4.883 4.470 -0.003 0.000 0.270 197 S C -1.704 173.153 174.600 0.429 0.000 1.152 197 S CA -0.925 57.504 58.200 0.381 0.000 0.835 197 S CB 1.398 64.836 63.200 0.396 0.000 1.115 197 S HN 0.662 nan 8.310 nan 0.000 0.459 198 Y N -0.645 119.698 120.300 0.071 0.000 2.686 198 Y HA 0.942 5.490 4.550 -0.003 0.000 0.330 198 Y C 0.840 176.673 175.900 -0.112 0.000 1.082 198 Y CA -0.587 57.478 58.100 -0.059 0.000 1.158 198 Y CB 1.258 39.604 38.460 -0.189 0.000 1.333 198 Y HN 0.848 nan 8.280 nan 0.000 0.519 199 S N -1.759 113.924 115.700 -0.028 0.000 4.147 199 S HA -0.135 4.334 4.470 -0.003 0.000 0.104 199 S C -0.661 173.784 174.600 -0.258 0.000 0.835 199 S CA 0.138 58.234 58.200 -0.173 0.000 1.039 199 S CB -0.916 62.105 63.200 -0.299 0.000 0.602 199 S HN 0.806 nan 8.310 nan 0.000 0.742 200 Q N 0.176 119.718 119.800 -0.429 0.000 2.444 200 Q HA -0.114 4.224 4.340 -0.003 0.000 0.343 200 Q C -0.812 174.568 176.000 -1.033 0.000 1.458 200 Q CA 1.145 56.279 55.803 -1.115 0.000 0.903 200 Q CB -1.192 27.103 28.738 -0.737 0.000 1.127 200 Q HN 0.658 nan 8.270 nan 0.000 0.344 201 M N 1.080 120.260 119.600 -0.699 0.000 2.569 201 M HA 0.618 5.096 4.480 -0.003 0.000 0.279 201 M C -0.900 175.375 176.300 -0.042 0.000 1.253 201 M CA -0.704 54.466 55.300 -0.217 0.000 0.867 201 M CB 2.251 34.730 32.600 -0.203 0.000 1.727 201 M HN 0.195 nan 8.290 nan 0.000 0.467 202 I N 3.103 123.661 120.570 -0.019 0.000 2.410 202 I HA 0.479 4.647 4.170 -0.003 0.000 0.286 202 I C -1.320 174.793 176.117 -0.007 0.000 1.009 202 I CA -0.537 60.638 61.300 -0.208 0.000 1.111 202 I CB 1.383 39.146 38.000 -0.395 0.000 1.262 202 I HN 0.490 nan 8.210 nan 0.000 0.443 203 L N 6.963 128.187 121.223 0.002 0.000 2.322 203 L HA 0.615 4.953 4.340 -0.003 0.000 0.269 203 L C -0.845 176.113 176.870 0.147 0.000 1.012 203 L CA -0.806 54.017 54.840 -0.029 0.000 0.815 203 L CB 1.576 43.562 42.059 -0.122 0.000 1.295 203 L HN 0.451 nan 8.230 nan 0.000 0.438 204 Y N -0.692 119.588 120.300 -0.034 0.000 2.644 204 Y HA 0.759 5.307 4.550 -0.003 0.000 0.338 204 Y C -2.962 172.748 175.900 -0.316 0.000 1.119 204 Y CA -3.550 54.413 58.100 -0.228 0.000 1.060 204 Y CB 0.225 38.486 38.460 -0.331 0.000 1.294 204 Y HN 0.268 nan 8.280 nan 0.000 0.472 205 P HA 0.061 nan 4.420 nan 0.000 0.267 205 P C -1.464 175.522 177.300 -0.523 0.000 1.201 205 P CA 0.662 63.382 63.100 -0.633 0.000 0.775 205 P CB 0.199 31.095 31.700 -1.340 0.000 0.854 206 Y N -0.118 120.037 120.300 -0.242 0.000 2.468 206 Y HA 0.328 4.876 4.550 -0.003 0.000 0.342 206 Y C 1.524 177.263 175.900 -0.268 0.000 1.021 206 Y CA 0.098 58.015 58.100 -0.305 0.000 1.079 206 Y CB 1.819 39.976 38.460 -0.506 0.000 1.226 206 Y HN 0.249 nan 8.280 nan 0.000 0.460 207 S N 0.138 115.830 115.700 -0.014 0.000 2.514 207 S HA -0.070 4.398 4.470 -0.003 0.000 0.223 207 S C 1.254 175.842 174.600 -0.021 0.000 1.046 207 S CA 0.004 58.189 58.200 -0.025 0.000 0.914 207 S CB -0.094 63.142 63.200 0.060 0.000 0.807 207 S HN 0.775 nan 8.310 nan 0.000 0.497 208 Y N 1.396 121.722 120.300 0.043 0.000 2.578 208 Y HA 0.437 4.985 4.550 -0.003 0.000 0.297 208 Y C 0.245 176.097 175.900 -0.079 0.000 1.176 208 Y CA -0.082 58.010 58.100 -0.014 0.000 1.315 208 Y CB -0.042 38.441 38.460 0.038 0.000 1.031 208 Y HN 0.015 nan 8.280 nan 0.000 0.524 209 D N -1.460 118.712 120.400 -0.380 0.000 2.623 209 D HA 0.097 4.736 4.640 -0.003 0.000 0.241 209 D C -0.961 175.176 176.300 -0.271 0.000 1.241 209 D CA -0.721 53.079 54.000 -0.332 0.000 0.788 209 D CB 0.882 41.395 40.800 -0.479 0.000 1.413 209 D HN 0.046 nan 8.370 nan 0.000 0.429 210 Y N 0.653 120.903 120.300 -0.083 0.000 2.490 210 Y HA 0.040 4.588 4.550 -0.003 0.000 0.281 210 Y C 1.159 177.036 175.900 -0.038 0.000 1.174 210 Y CA -0.008 58.062 58.100 -0.049 0.000 1.295 210 Y CB 0.398 38.839 38.460 -0.032 0.000 1.062 210 Y HN 0.082 nan 8.280 nan 0.000 0.522 211 K N 0.679 121.115 120.400 0.060 0.000 2.168 211 K HA 0.399 4.718 4.320 -0.003 0.000 0.258 211 K C -0.705 175.980 176.600 0.142 0.000 1.010 211 K CA -0.347 55.972 56.287 0.053 0.000 0.929 211 K CB 0.982 33.455 32.500 -0.045 0.000 0.998 211 K HN 0.064 nan 8.250 nan 0.000 0.479 212 L N 1.396 122.706 121.223 0.145 0.000 2.334 212 L HA 0.498 4.836 4.340 -0.003 0.000 0.270 212 L C -1.950 175.015 176.870 0.159 0.000 1.018 212 L CA -2.625 52.297 54.840 0.137 0.000 0.811 212 L CB 1.484 43.597 42.059 0.090 0.000 1.271 212 L HN 0.689 nan 8.230 nan 0.000 0.443 213 P HA 0.045 nan 4.420 nan 0.000 0.276 213 P C 0.096 177.430 177.300 0.056 0.000 1.252 213 P CA -0.383 62.679 63.100 -0.063 0.000 0.802 213 P CB 0.851 32.141 31.700 -0.683 0.000 1.035 214 E N 2.445 122.734 120.200 0.149 0.000 2.085 214 E HA -0.231 4.118 4.350 -0.003 0.000 0.194 214 E C 0.594 177.220 176.600 0.043 0.000 0.994 214 E CA 1.895 58.352 56.400 0.094 0.000 0.801 214 E CB -0.742 29.012 29.700 0.091 0.000 0.743 214 E HN 0.687 nan 8.360 nan 0.000 0.453 215 N N 0.265 118.979 118.700 0.023 0.000 2.327 215 N HA -0.004 4.735 4.740 -0.003 0.000 0.231 215 N C 1.161 176.605 175.510 -0.110 0.000 1.130 215 N CA 0.207 53.236 53.050 -0.035 0.000 0.845 215 N CB -0.109 38.340 38.487 -0.065 0.000 1.073 215 N HN 0.053 nan 8.380 nan 0.000 0.496 216 N N 2.189 120.834 118.700 -0.092 0.000 2.036 216 N HA -0.313 4.425 4.740 -0.003 0.000 0.199 216 N C 1.803 177.235 175.510 -0.130 0.000 1.036 216 N CA 2.441 55.423 53.050 -0.113 0.000 0.870 216 N CB -0.316 38.181 38.487 0.017 0.000 1.055 216 N HN 0.445 nan 8.380 nan 0.000 0.436 217 A N -0.079 122.718 122.820 -0.039 0.000 1.972 217 A HA -0.155 4.164 4.320 -0.003 0.000 0.219 217 A C 2.167 179.729 177.584 -0.036 0.000 1.169 217 A CA 1.653 53.685 52.037 -0.009 0.000 0.635 217 A CB -0.786 18.229 19.000 0.025 0.000 0.810 217 A HN 0.648 nan 8.150 nan 0.000 0.446 218 E N -0.140 120.032 120.200 -0.046 0.000 2.072 218 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 218 E C 1.862 178.399 176.600 -0.104 0.000 0.985 218 E CA 0.885 57.275 56.400 -0.017 0.000 0.801 218 E CB -0.162 29.572 29.700 0.056 0.000 0.750 218 E HN 0.638 nan 8.360 nan 0.000 0.452 219 L N 1.182 122.261 121.223 -0.240 0.000 2.201 219 L HA -0.141 4.197 4.340 -0.003 0.000 0.212 219 L C 2.591 179.214 176.870 -0.412 0.000 1.105 219 L CA 0.693 55.293 54.840 -0.400 0.000 0.775 219 L CB -0.479 41.022 42.059 -0.930 0.000 0.913 219 L HN 0.269 nan 8.230 nan 0.000 0.440 220 N N 0.277 118.787 118.700 -0.316 0.000 2.171 220 N HA -0.169 4.569 4.740 -0.003 0.000 0.184 220 N C 1.528 177.044 175.510 0.010 0.000 1.021 220 N CA 1.061 54.144 53.050 0.055 0.000 0.854 220 N CB 0.066 38.669 38.487 0.194 0.000 0.994 220 N HN 0.331 nan 8.380 nan 0.000 0.426 221 N N 1.416 120.085 118.700 -0.052 0.000 2.120 221 N HA -0.151 4.588 4.740 -0.003 0.000 0.188 221 N C 1.764 177.160 175.510 -0.189 0.000 1.024 221 N CA 0.558 53.557 53.050 -0.085 0.000 0.852 221 N CB -0.529 37.933 38.487 -0.042 0.000 1.003 221 N HN 0.259 nan 8.380 nan 0.000 0.424 222 L N 1.197 122.283 121.223 -0.228 0.000 2.005 222 L HA 0.044 4.382 4.340 -0.003 0.000 0.207 222 L C 2.138 178.807 176.870 -0.335 0.000 1.072 222 L CA 1.596 56.258 54.840 -0.297 0.000 0.744 222 L CB -1.162 40.705 42.059 -0.320 0.000 0.895 222 L HN 0.117 nan 8.230 nan 0.000 0.433 223 A N -0.409 122.245 122.820 -0.276 0.000 1.940 223 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 223 A C 2.457 179.541 177.584 -0.832 0.000 1.176 223 A CA 2.071 53.861 52.037 -0.412 0.000 0.631 223 A CB -0.683 18.358 19.000 0.070 0.000 0.814 223 A HN 0.552 nan 8.150 nan 0.000 0.446 224 K N -0.256 119.539 120.400 -1.009 0.000 2.026 224 K HA -0.079 4.239 4.320 -0.003 0.000 0.208 224 K C 2.136 178.378 176.600 -0.597 0.000 1.048 224 K CA 1.330 56.978 56.287 -1.066 0.000 0.929 224 K CB -0.368 31.822 32.500 -0.516 0.000 0.713 224 K HN 0.330 nan 8.250 nan 0.000 0.439 225 A N 1.109 123.619 122.820 -0.516 0.000 1.898 225 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 225 A C 2.353 179.414 177.584 -0.871 0.000 1.181 225 A CA 1.738 53.405 52.037 -0.617 0.000 0.620 225 A CB -0.770 17.882 19.000 -0.580 0.000 0.819 225 A HN 0.508 nan 8.150 nan 0.000 0.442 226 A N 0.049 122.406 122.820 -0.772 0.000 1.902 226 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 226 A C 2.340 179.658 177.584 -0.444 0.000 1.181 226 A CA 2.231 53.920 52.037 -0.580 0.000 0.623 226 A CB -1.289 17.491 19.000 -0.368 0.000 0.818 226 A HN 1.189 nan 8.150 nan 0.000 0.443 227 V N -1.581 118.071 119.914 -0.436 0.000 2.515 227 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 227 V C 2.142 178.080 176.094 -0.260 0.000 1.058 227 V CA 2.494 64.601 62.300 -0.322 0.000 1.064 227 V CB -0.857 30.869 31.823 -0.161 0.000 0.675 227 V HN 0.551 nan 8.190 nan 0.000 0.461 228 K N -0.339 119.888 120.400 -0.288 0.000 2.057 228 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 228 K C 2.342 178.817 176.600 -0.207 0.000 1.049 228 K CA 1.669 57.827 56.287 -0.214 0.000 0.931 228 K CB -0.139 32.225 32.500 -0.226 0.000 0.714 228 K HN 0.486 nan 8.250 nan 0.000 0.440 229 E N 1.133 121.166 120.200 -0.279 0.000 2.038 229 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 229 E C 2.035 178.548 176.600 -0.146 0.000 1.000 229 E CA 1.016 57.303 56.400 -0.188 0.000 0.803 229 E CB -0.414 29.182 29.700 -0.173 0.000 0.750 229 E HN 0.354 nan 8.360 nan 0.000 0.448 230 L N 0.428 121.538 121.223 -0.188 0.000 2.079 230 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 230 L C 2.184 178.967 176.870 -0.146 0.000 1.081 230 L CA 1.792 56.517 54.840 -0.191 0.000 0.752 230 L CB -0.242 41.605 42.059 -0.352 0.000 0.896 230 L HN 0.078 nan 8.230 nan 0.000 0.433 231 A N -0.708 122.036 122.820 -0.128 0.000 2.067 231 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 231 A C 2.297 179.843 177.584 -0.063 0.000 1.158 231 A CA 1.734 53.733 52.037 -0.062 0.000 0.661 231 A CB -1.037 17.938 19.000 -0.042 0.000 0.801 231 A HN 0.667 nan 8.150 nan 0.000 0.452 232 T N -1.683 112.816 114.554 -0.091 0.000 2.684 232 T HA -0.185 4.163 4.350 -0.003 0.000 0.267 232 T C 1.733 176.349 174.700 -0.139 0.000 1.036 232 T CA 1.519 63.565 62.100 -0.091 0.000 1.148 232 T CB -0.513 68.305 68.868 -0.084 0.000 0.863 232 T HN 0.136 nan 8.240 nan 0.000 0.436 233 L N 0.318 121.399 121.223 -0.237 0.000 1.970 233 L HA 0.037 4.376 4.340 -0.003 0.000 0.212 233 L C 1.363 177.849 176.870 -0.641 0.000 1.071 233 L CA 1.700 56.228 54.840 -0.520 0.000 0.751 233 L CB -0.698 40.942 42.059 -0.698 0.000 0.889 233 L HN 0.475 nan 8.230 nan 0.000 0.432 234 Y N -1.685 118.620 120.300 0.009 0.000 2.738 234 Y HA 0.477 5.026 4.550 -0.003 0.000 0.249 234 Y C 1.386 177.297 175.900 0.019 0.000 1.157 234 Y CA -0.263 57.846 58.100 0.015 0.000 1.189 234 Y CB -0.030 38.441 38.460 0.019 0.000 1.262 234 Y HN 0.148 nan 8.280 nan 0.000 0.554 235 G N 0.666 109.526 108.800 0.100 0.000 2.168 235 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.257 235 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.257 235 G C 0.227 175.187 174.900 0.100 0.000 0.997 235 G CA 0.611 45.759 45.100 0.080 0.000 0.708 235 G HN 0.274 nan 8.290 nan 0.000 0.520 236 T N 1.369 116.002 114.554 0.132 0.000 2.853 236 T HA 0.369 4.717 4.350 -0.003 0.000 0.298 236 T C 0.604 175.413 174.700 0.183 0.000 0.978 236 T CA 0.379 62.583 62.100 0.172 0.000 1.152 236 T CB 0.840 69.846 68.868 0.230 0.000 0.914 236 T HN 0.354 nan 8.240 nan 0.000 0.539 237 K N 3.221 123.737 120.400 0.193 0.000 2.234 237 K HA 0.363 4.681 4.320 -0.003 0.000 0.277 237 K C -1.064 175.707 176.600 0.285 0.000 1.038 237 K CA -0.545 55.854 56.287 0.186 0.000 0.888 237 K CB 0.858 33.417 32.500 0.097 0.000 1.091 237 K HN 0.476 nan 8.250 nan 0.000 0.467 238 Y N 0.571 120.882 120.300 0.019 0.000 2.509 238 Y HA 0.244 4.792 4.550 -0.003 0.000 0.341 238 Y C 0.724 176.653 175.900 0.048 0.000 1.038 238 Y CA -0.918 57.192 58.100 0.016 0.000 1.089 238 Y CB 2.018 40.475 38.460 -0.004 0.000 1.241 238 Y HN 0.591 nan 8.280 nan 0.000 0.468 239 T N -0.049 114.576 114.554 0.117 0.000 2.950 239 T HA 0.796 5.144 4.350 -0.003 0.000 0.288 239 T C -1.245 173.501 174.700 0.077 0.000 1.035 239 T CA -0.639 61.473 62.100 0.021 0.000 1.028 239 T CB 1.779 70.574 68.868 -0.121 0.000 1.109 239 T HN 0.534 nan 8.240 nan 0.000 0.514 240 Y N -2.026 118.240 120.300 -0.058 0.000 2.670 240 Y HA 0.870 5.418 4.550 -0.003 0.000 0.334 240 Y C -0.147 175.683 175.900 -0.116 0.000 1.185 240 Y CA -0.907 57.151 58.100 -0.069 0.000 1.053 240 Y CB 1.083 39.544 38.460 0.002 0.000 1.298 240 Y HN 1.282 nan 8.280 nan 0.000 0.459 241 G N -0.147 108.543 108.800 -0.183 0.000 2.369 241 G HA2 0.315 4.273 3.960 -0.003 0.000 0.293 241 G HA3 0.315 4.273 3.960 -0.003 0.000 0.293 241 G C -3.569 170.702 174.900 -1.049 0.000 1.301 241 G CA -1.018 43.754 45.100 -0.547 0.000 0.913 241 G HN 0.560 nan 8.290 nan 0.000 0.540 242 P HA 0.219 nan 4.420 nan 0.000 0.271 242 P C 1.368 178.435 177.300 -0.389 0.000 1.216 242 P CA 0.799 63.472 63.100 -0.712 0.000 0.771 242 P CB 1.047 32.543 31.700 -0.340 0.000 0.864 243 G N 3.987 112.604 108.800 -0.306 0.000 2.599 243 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.219 243 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.219 243 G C 1.640 176.456 174.900 -0.140 0.000 1.193 243 G CA 1.393 46.379 45.100 -0.190 0.000 0.778 243 G HN 0.579 nan 8.290 nan 0.000 0.589 244 A N 0.185 122.920 122.820 -0.142 0.000 1.927 244 A HA -0.126 4.192 4.320 -0.003 0.000 0.220 244 A C 2.597 180.150 177.584 -0.051 0.000 1.185 244 A CA 3.327 55.244 52.037 -0.200 0.000 0.639 244 A CB -1.044 17.655 19.000 -0.502 0.000 0.820 244 A HN 0.752 nan 8.150 nan 0.000 0.451 245 T N -5.248 109.306 114.554 -0.000 0.000 3.057 245 T HA 0.081 4.429 4.350 -0.003 0.000 0.254 245 T C 1.522 176.178 174.700 -0.073 0.000 1.094 245 T CA 1.337 63.463 62.100 0.043 0.000 1.088 245 T CB 0.003 68.904 68.868 0.054 0.000 0.934 245 T HN 0.283 nan 8.240 nan 0.000 0.497 246 T N 0.862 115.324 114.554 -0.154 0.000 3.010 246 T HA 0.434 4.782 4.350 -0.003 0.000 0.252 246 T C 1.502 176.062 174.700 -0.234 0.000 1.047 246 T CA 0.329 62.306 62.100 -0.205 0.000 1.140 246 T CB 0.105 68.815 68.868 -0.264 0.000 0.885 246 T HN 0.377 nan 8.240 nan 0.000 0.464 247 I N -0.775 119.629 120.570 -0.276 0.000 3.669 247 I HA 0.270 4.438 4.170 -0.003 0.000 0.255 247 I C -1.407 174.478 176.117 -0.387 0.000 1.144 247 I CA -0.303 60.705 61.300 -0.488 0.000 1.447 247 I CB 1.469 39.029 38.000 -0.734 0.000 1.622 247 I HN 0.223 nan 8.210 nan 0.000 0.435 248 Y N -1.254 118.992 120.300 -0.091 0.000 2.643 248 Y HA 0.454 5.002 4.550 -0.003 0.000 0.347 248 Y C -3.248 172.576 175.900 -0.127 0.000 1.208 248 Y CA -3.771 54.277 58.100 -0.086 0.000 1.245 248 Y CB -1.084 37.340 38.460 -0.059 0.000 1.369 248 Y HN -0.086 nan 8.280 nan 0.000 0.487 249 P HA 0.586 nan 4.420 nan 0.000 0.271 249 P C -0.863 176.388 177.300 -0.081 0.000 1.226 249 P CA 0.638 63.660 63.100 -0.131 0.000 0.765 249 P CB 0.832 32.374 31.700 -0.263 0.000 0.835 250 A N 2.831 125.627 122.820 -0.038 0.000 2.491 250 A HA 0.694 5.012 4.320 -0.003 0.000 0.293 250 A C -0.773 176.841 177.584 0.049 0.000 1.047 250 A CA -0.533 51.465 52.037 -0.065 0.000 0.735 250 A CB 1.218 20.131 19.000 -0.145 0.000 1.281 250 A HN 0.483 nan 8.150 nan 0.000 0.398 251 A N 0.717 123.552 122.820 0.026 0.000 2.264 251 A HA 0.778 5.096 4.320 -0.003 0.000 0.304 251 A C 1.348 178.990 177.584 0.095 0.000 1.100 251 A CA 0.280 52.368 52.037 0.085 0.000 0.839 251 A CB 0.209 19.197 19.000 -0.021 0.000 1.121 251 A HN 2.831 nan 8.150 nan 0.000 0.496 252 G N -0.604 108.300 108.800 0.174 0.000 2.143 252 G HA2 0.045 4.004 3.960 -0.003 0.000 0.248 252 G HA3 0.045 4.004 3.960 -0.003 0.000 0.248 252 G C 0.751 175.887 174.900 0.395 0.000 0.991 252 G CA 0.609 45.895 45.100 0.310 0.000 0.689 252 G HN 1.829 nan 8.290 nan 0.000 0.522 253 G N -0.139 108.845 108.800 0.307 0.000 2.467 253 G HA2 0.566 4.524 3.960 -0.003 0.000 0.257 253 G HA3 0.566 4.524 3.960 -0.003 0.000 0.257 253 G C 1.175 176.135 174.900 0.099 0.000 1.227 253 G CA 0.878 46.113 45.100 0.225 0.000 0.835 253 G HN 1.276 nan 8.290 nan 0.000 0.556 254 S N 0.441 115.990 115.700 -0.252 0.000 2.428 254 S HA -0.127 4.341 4.470 -0.003 0.000 0.230 254 S C 1.683 176.137 174.600 -0.244 0.000 1.014 254 S CA 1.407 59.196 58.200 -0.684 0.000 0.957 254 S CB -0.104 62.438 63.200 -1.096 0.000 0.784 254 S HN 0.673 nan 8.310 nan 0.000 0.499 255 D N 2.059 122.450 120.400 -0.015 0.000 2.117 255 D HA -0.146 4.492 4.640 -0.003 0.000 0.198 255 D C 1.217 177.575 176.300 0.097 0.000 0.982 255 D CA 1.359 55.429 54.000 0.117 0.000 0.828 255 D CB -0.887 39.997 40.800 0.140 0.000 0.967 255 D HN 0.269 nan 8.370 nan 0.000 0.464 256 D N -0.135 120.368 120.400 0.171 0.000 2.097 256 D HA -0.120 4.519 4.640 -0.003 0.000 0.195 256 D C 1.731 178.262 176.300 0.386 0.000 0.989 256 D CA 0.741 54.935 54.000 0.324 0.000 0.827 256 D CB -0.750 40.405 40.800 0.592 0.000 0.966 256 D HN 0.367 nan 8.370 nan 0.000 0.456 257 W N 2.095 123.478 121.300 0.139 0.000 2.333 257 W HA -0.224 4.434 4.660 -0.003 0.000 0.316 257 W C 2.450 178.967 176.519 -0.003 0.000 1.215 257 W CA 2.734 60.130 57.345 0.084 0.000 1.278 257 W CB -0.525 28.971 29.460 0.059 0.000 1.154 257 W HN -0.025 nan 8.180 nan 0.000 0.486 258 A N -0.715 122.016 122.820 -0.147 0.000 1.908 258 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 258 A C 1.920 179.329 177.584 -0.291 0.000 1.181 258 A CA 1.842 53.617 52.037 -0.436 0.000 0.627 258 A CB -1.732 16.958 19.000 -0.517 0.000 0.818 258 A HN 0.599 nan 8.150 nan 0.000 0.445 259 Y N 1.020 121.200 120.300 -0.200 0.000 2.165 259 Y HA -0.236 4.313 4.550 -0.003 0.000 0.286 259 Y C 1.663 177.478 175.900 -0.142 0.000 1.155 259 Y CA 2.183 60.186 58.100 -0.161 0.000 1.164 259 Y CB -0.170 38.187 38.460 -0.173 0.000 0.978 259 Y HN 0.340 nan 8.280 nan 0.000 0.513 260 D N -0.497 119.901 120.400 -0.002 0.000 2.350 260 D HA -0.122 4.517 4.640 -0.003 0.000 0.216 260 D C 1.754 177.880 176.300 -0.290 0.000 0.968 260 D CA 0.670 54.639 54.000 -0.052 0.000 0.894 260 D CB -0.061 40.807 40.800 0.114 0.000 0.909 260 D HN 0.438 nan 8.370 nan 0.000 0.520 261 Q N -0.795 118.718 119.800 -0.478 0.000 2.389 261 Q HA 0.132 4.470 4.340 -0.003 0.000 0.204 261 Q C 1.540 177.336 176.000 -0.340 0.000 0.944 261 Q CA 0.878 56.386 55.803 -0.492 0.000 0.908 261 Q CB 0.648 28.984 28.738 -0.669 0.000 1.002 261 Q HN 0.371 nan 8.270 nan 0.000 0.493 262 G N 0.183 108.762 108.800 -0.367 0.000 2.227 262 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.168 262 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.168 262 G C 0.046 174.747 174.900 -0.332 0.000 1.006 262 G CA -0.363 44.535 45.100 -0.336 0.000 0.684 262 G HN 0.254 nan 8.290 nan 0.000 0.489 263 I N 2.637 123.023 120.570 -0.307 0.000 2.389 263 I HA 0.168 4.336 4.170 -0.003 0.000 0.295 263 I C 1.703 177.671 176.117 -0.248 0.000 1.117 263 I CA -0.372 60.828 61.300 -0.166 0.000 1.317 263 I CB 0.877 38.853 38.000 -0.040 0.000 1.431 263 I HN -0.033 nan 8.210 nan 0.000 0.521 264 K N 4.798 125.019 120.400 -0.298 0.000 2.211 264 K HA -0.079 4.239 4.320 -0.003 0.000 0.203 264 K C -0.240 176.147 176.600 -0.354 0.000 1.050 264 K CA 1.155 57.189 56.287 -0.421 0.000 0.945 264 K CB -0.161 32.005 32.500 -0.556 0.000 0.732 264 K HN 0.432 nan 8.250 nan 0.000 0.451 265 Y N 0.657 121.000 120.300 0.071 0.000 2.593 265 Y HA 0.238 4.787 4.550 -0.003 0.000 0.331 265 Y C -0.069 175.846 175.900 0.025 0.000 0.986 265 Y CA -0.638 57.479 58.100 0.028 0.000 1.262 265 Y CB 1.526 40.107 38.460 0.203 0.000 1.098 265 Y HN -0.226 nan 8.280 nan 0.000 0.506 266 S N 4.775 120.397 115.700 -0.131 0.000 2.707 266 S HA 0.742 5.211 4.470 -0.003 0.000 0.312 266 S C -1.322 173.140 174.600 -0.229 0.000 1.116 266 S CA -0.440 57.783 58.200 0.038 0.000 1.078 266 S CB -0.027 63.272 63.200 0.165 0.000 0.997 266 S HN 0.379 nan 8.310 nan 0.000 0.477 267 F N 1.815 121.932 119.950 0.278 0.000 2.551 267 F HA 0.474 4.999 4.527 -0.003 0.000 0.316 267 F C 0.567 176.487 175.800 0.201 0.000 1.089 267 F CA -0.702 57.426 58.000 0.213 0.000 0.915 267 F CB 2.386 41.521 39.000 0.224 0.000 1.186 267 F HN 0.239 nan 8.300 nan 0.000 0.456 268 T N 3.249 117.977 114.554 0.290 0.000 2.758 268 T HA 0.488 4.837 4.350 -0.003 0.000 0.285 268 T C -1.026 173.771 174.700 0.162 0.000 0.981 268 T CA -0.319 61.861 62.100 0.133 0.000 0.965 268 T CB 0.196 69.014 68.868 -0.082 0.000 0.927 268 T HN 0.174 nan 8.240 nan 0.000 0.448 269 F N 2.531 122.516 119.950 0.059 0.000 2.436 269 F HA 0.384 4.910 4.527 -0.003 0.000 0.340 269 F C 0.826 176.691 175.800 0.109 0.000 1.113 269 F CA -0.909 57.147 58.000 0.094 0.000 1.022 269 F CB 1.363 40.398 39.000 0.059 0.000 1.128 269 F HN 0.335 nan 8.300 nan 0.000 0.466 270 E N 5.362 125.681 120.200 0.198 0.000 2.114 270 E HA 0.355 4.704 4.350 -0.003 0.000 0.266 270 E C -0.363 176.282 176.600 0.075 0.000 0.896 270 E CA -0.287 56.183 56.400 0.117 0.000 0.750 270 E CB 1.743 31.411 29.700 -0.054 0.000 1.121 270 E HN 0.547 nan 8.360 nan 0.000 0.413 271 L N 1.621 122.954 121.223 0.183 0.000 2.567 271 L HA 0.428 4.766 4.340 -0.003 0.000 0.238 271 L C 1.195 178.136 176.870 0.118 0.000 1.168 271 L CA -0.911 54.048 54.840 0.199 0.000 0.817 271 L CB 0.298 42.486 42.059 0.215 0.000 1.409 271 L HN 0.262 nan 8.230 nan 0.000 0.502 272 R N 0.417 121.006 120.500 0.148 0.000 2.740 272 R HA -0.040 4.298 4.340 -0.003 0.000 0.263 272 R C -0.727 175.648 176.300 0.124 0.000 0.997 272 R CA -0.135 56.030 56.100 0.108 0.000 1.108 272 R CB 0.086 30.456 30.300 0.116 0.000 0.969 272 R HN 0.474 nan 8.270 nan 0.000 0.431 273 D N 0.316 120.742 120.400 0.043 0.000 2.475 273 D HA 0.165 4.803 4.640 -0.003 0.000 0.286 273 D C 0.827 177.174 176.300 0.078 0.000 1.205 273 D CA -0.232 53.759 54.000 -0.015 0.000 1.092 273 D CB 0.645 41.326 40.800 -0.198 0.000 1.147 273 D HN 0.164 nan 8.370 nan 0.000 0.575 274 K N -1.137 119.271 120.400 0.014 0.000 2.373 274 K HA 0.313 4.631 4.320 -0.003 0.000 0.200 274 K C 0.617 177.266 176.600 0.082 0.000 1.054 274 K CA 0.306 56.636 56.287 0.070 0.000 1.065 274 K CB 1.538 34.035 32.500 -0.006 0.000 0.886 274 K HN 0.560 nan 8.250 nan 0.000 0.546 275 G N 0.745 109.432 108.800 -0.190 0.000 2.935 275 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.213 275 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.213 275 G C 1.068 175.752 174.900 -0.358 0.000 0.984 275 G CA 0.166 45.074 45.100 -0.319 0.000 0.790 275 G HN 0.199 nan 8.290 nan 0.000 0.538 276 R N -0.429 119.880 120.500 -0.318 0.000 2.083 276 R HA -0.001 4.337 4.340 -0.003 0.000 0.237 276 R C 1.874 177.822 176.300 -0.586 0.000 1.137 276 R CA 2.161 58.009 56.100 -0.420 0.000 0.951 276 R CB -0.209 29.837 30.300 -0.423 0.000 0.851 276 R HN 0.497 nan 8.270 nan 0.000 0.434 277 Y N -1.148 118.994 120.300 -0.263 0.000 2.535 277 Y HA 0.259 4.808 4.550 -0.003 0.000 0.266 277 Y C 1.560 177.218 175.900 -0.402 0.000 1.088 277 Y CA 0.234 58.187 58.100 -0.246 0.000 1.285 277 Y CB 0.727 39.091 38.460 -0.160 0.000 1.166 277 Y HN 0.445 nan 8.280 nan 0.000 0.525 278 G N 1.173 109.596 108.800 -0.628 0.000 2.561 278 G HA2 -0.392 3.567 3.960 -0.003 0.000 0.289 278 G HA3 -0.392 3.567 3.960 -0.003 0.000 0.289 278 G C 0.610 175.080 174.900 -0.717 0.000 1.169 278 G CA 0.734 45.014 45.100 -1.367 0.000 0.980 278 G HN 0.204 nan 8.290 nan 0.000 0.550 279 F N 0.884 120.749 119.950 -0.140 0.000 2.407 279 F HA 0.267 4.792 4.527 -0.003 0.000 0.299 279 F C 2.104 177.811 175.800 -0.154 0.000 1.097 279 F CA 0.752 58.737 58.000 -0.025 0.000 1.422 279 F CB 0.038 39.035 39.000 -0.005 0.000 1.067 279 F HN 0.161 nan 8.300 nan 0.000 0.539 280 I N 2.075 122.633 120.570 -0.020 0.000 2.664 280 I HA 0.100 4.268 4.170 -0.003 0.000 0.291 280 I C -0.124 175.983 176.117 -0.017 0.000 1.120 280 I CA -0.413 60.833 61.300 -0.089 0.000 1.503 280 I CB -1.160 36.793 38.000 -0.078 0.000 1.506 280 I HN -0.064 nan 8.210 nan 0.000 0.621 281 L N 5.552 126.789 121.223 0.023 0.000 2.410 281 L HA 0.326 4.664 4.340 -0.003 0.000 0.273 281 L C -2.059 174.844 176.870 0.054 0.000 1.144 281 L CA -0.973 53.888 54.840 0.035 0.000 0.863 281 L CB 0.156 42.297 42.059 0.136 0.000 1.140 281 L HN 0.098 nan 8.230 nan 0.000 0.463 282 P HA -0.007 nan 4.420 nan 0.000 0.265 282 P C 0.023 177.305 177.300 -0.031 0.000 1.187 282 P CA 0.149 63.142 63.100 -0.179 0.000 0.766 282 P CB 0.442 31.887 31.700 -0.424 0.000 0.820 283 E N 0.990 121.172 120.200 -0.030 0.000 2.265 283 E HA -0.155 4.194 4.350 -0.003 0.000 0.196 283 E C 1.608 178.122 176.600 -0.143 0.000 0.996 283 E CA 1.334 57.615 56.400 -0.199 0.000 0.832 283 E CB -0.204 29.368 29.700 -0.214 0.000 0.756 283 E HN 0.531 nan 8.360 nan 0.000 0.491 284 S N 0.588 116.222 115.700 -0.109 0.000 2.469 284 S HA -0.169 4.299 4.470 -0.003 0.000 0.238 284 S C 1.688 176.226 174.600 -0.102 0.000 0.998 284 S CA 0.791 58.933 58.200 -0.096 0.000 0.957 284 S CB -0.041 63.103 63.200 -0.094 0.000 0.764 284 S HN 0.265 nan 8.310 nan 0.000 0.514 285 Q N -0.121 119.616 119.800 -0.105 0.000 2.282 285 Q HA 0.376 4.714 4.340 -0.003 0.000 0.206 285 Q C 1.536 177.487 176.000 -0.082 0.000 0.878 285 Q CA -0.137 55.609 55.803 -0.094 0.000 0.944 285 Q CB -0.090 28.606 28.738 -0.070 0.000 1.100 285 Q HN 0.568 nan 8.270 nan 0.000 0.509 286 I N 1.485 122.001 120.570 -0.090 0.000 2.127 286 I HA -0.394 3.774 4.170 -0.003 0.000 0.241 286 I C 2.620 178.597 176.117 -0.234 0.000 1.075 286 I CA 1.883 63.123 61.300 -0.099 0.000 1.334 286 I CB -0.219 37.705 38.000 -0.126 0.000 1.040 286 I HN 0.288 nan 8.210 nan 0.000 0.405 287 Q N 1.767 121.428 119.800 -0.231 0.000 2.030 287 Q HA -0.192 4.146 4.340 -0.003 0.000 0.204 287 Q C 2.138 177.926 176.000 -0.353 0.000 0.986 287 Q CA 2.247 57.796 55.803 -0.423 0.000 0.843 287 Q CB -0.928 27.791 28.738 -0.032 0.000 0.904 287 Q HN 0.412 nan 8.270 nan 0.000 0.420 288 A N 0.495 123.206 122.820 -0.182 0.000 1.908 288 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 288 A C 2.362 179.947 177.584 0.002 0.000 1.181 288 A CA 2.040 54.011 52.037 -0.111 0.000 0.627 288 A CB -1.312 17.421 19.000 -0.446 0.000 0.818 288 A HN 0.562 nan 8.150 nan 0.000 0.445 289 T N -0.668 113.842 114.554 -0.073 0.000 2.674 289 T HA -0.200 4.148 4.350 -0.003 0.000 0.265 289 T C 1.928 176.590 174.700 -0.064 0.000 1.039 289 T CA 1.674 63.769 62.100 -0.008 0.000 1.150 289 T CB -0.739 68.146 68.868 0.027 0.000 0.864 289 T HN 0.578 nan 8.240 nan 0.000 0.427 290 C N 1.694 120.842 119.300 -0.253 0.000 2.425 290 C HA -0.029 4.430 4.460 -0.003 0.000 0.277 290 C C 2.825 177.657 174.990 -0.262 0.000 1.280 290 C CA 0.264 59.073 59.018 -0.348 0.000 1.744 290 C CB -0.987 26.034 27.740 -1.198 0.000 1.989 290 C HN 0.558 nan 8.230 nan 0.000 0.491 291 E N 1.257 121.300 120.200 -0.262 0.000 2.031 291 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 291 E C 2.173 178.829 176.600 0.094 0.000 0.994 291 E CA 1.672 58.105 56.400 0.055 0.000 0.800 291 E CB -0.627 29.164 29.700 0.153 0.000 0.752 291 E HN 0.837 nan 8.360 nan 0.000 0.447 292 E N 0.801 121.049 120.200 0.079 0.000 2.077 292 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 292 E C 1.987 178.582 176.600 -0.009 0.000 0.989 292 E CA 1.624 58.036 56.400 0.020 0.000 0.800 292 E CB -0.565 29.172 29.700 0.061 0.000 0.746 292 E HN 0.009 nan 8.360 nan 0.000 0.452 293 T N 1.075 115.617 114.554 -0.020 0.000 2.833 293 T HA -0.105 4.244 4.350 -0.003 0.000 0.269 293 T C 1.817 176.549 174.700 0.053 0.000 1.054 293 T CA 1.405 63.436 62.100 -0.116 0.000 1.135 293 T CB -0.094 68.507 68.868 -0.445 0.000 0.869 293 T HN 0.140 nan 8.240 nan 0.000 0.466 294 M N 0.866 120.632 119.600 0.277 0.000 2.117 294 M HA 0.015 4.494 4.480 -0.003 0.000 0.262 294 M C 2.265 178.722 176.300 0.261 0.000 1.065 294 M CA 1.357 56.902 55.300 0.408 0.000 1.114 294 M CB -1.212 31.634 32.600 0.409 0.000 1.361 294 M HN 0.302 nan 8.290 nan 0.000 0.408 295 L N -0.576 120.745 121.223 0.163 0.000 2.042 295 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 295 L C 2.700 179.654 176.870 0.140 0.000 1.076 295 L CA 1.317 56.233 54.840 0.126 0.000 0.749 295 L CB -1.106 40.981 42.059 0.048 0.000 0.893 295 L HN 0.265 nan 8.230 nan 0.000 0.432 296 A N 0.326 123.199 122.820 0.090 0.000 1.873 296 A HA -0.143 4.175 4.320 -0.003 0.000 0.215 296 A C 2.196 179.894 177.584 0.189 0.000 1.186 296 A CA 1.210 53.310 52.037 0.105 0.000 0.616 296 A CB -0.438 18.616 19.000 0.091 0.000 0.823 296 A HN 0.237 nan 8.150 nan 0.000 0.442 297 I N 0.231 120.889 120.570 0.147 0.000 2.163 297 I HA -0.234 3.934 4.170 -0.003 0.000 0.243 297 I C 2.204 178.427 176.117 0.177 0.000 1.085 297 I CA 1.727 63.100 61.300 0.121 0.000 1.347 297 I CB -1.212 36.877 38.000 0.147 0.000 1.044 297 I HN 0.385 nan 8.210 nan 0.000 0.408 298 K N -0.423 120.120 120.400 0.238 0.000 2.148 298 K HA -0.212 4.106 4.320 -0.003 0.000 0.204 298 K C 2.207 178.903 176.600 0.161 0.000 1.050 298 K CA 1.186 57.623 56.287 0.251 0.000 0.942 298 K CB -0.341 32.391 32.500 0.387 0.000 0.724 298 K HN 0.247 nan 8.250 nan 0.000 0.446 299 Y N 1.478 121.828 120.300 0.083 0.000 2.133 299 Y HA -0.253 4.296 4.550 -0.003 0.000 0.287 299 Y C 2.038 177.953 175.900 0.025 0.000 1.134 299 Y CA 1.209 59.332 58.100 0.039 0.000 1.133 299 Y CB -0.160 38.287 38.460 -0.021 0.000 0.987 299 Y HN -0.263 nan 8.280 nan 0.000 0.502 300 V N -0.427 119.567 119.914 0.133 0.000 2.407 300 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 300 V C 2.227 178.302 176.094 -0.032 0.000 1.055 300 V CA 2.356 64.685 62.300 0.048 0.000 1.049 300 V CB -1.125 30.730 31.823 0.053 0.000 0.662 300 V HN 0.490 nan 8.190 nan 0.000 0.455 301 T N 0.235 114.735 114.554 -0.089 0.000 2.708 301 T HA -0.215 4.133 4.350 -0.003 0.000 0.266 301 T C 1.887 176.402 174.700 -0.309 0.000 1.037 301 T CA 1.921 63.854 62.100 -0.277 0.000 1.146 301 T CB -0.447 68.088 68.868 -0.556 0.000 0.865 301 T HN 0.463 nan 8.240 nan 0.000 0.435 302 N N 0.182 118.769 118.700 -0.189 0.000 2.166 302 N HA -0.102 4.637 4.740 -0.003 0.000 0.186 302 N C 1.521 177.026 175.510 -0.008 0.000 1.019 302 N CA 1.074 54.181 53.050 0.095 0.000 0.856 302 N CB -0.355 38.214 38.487 0.137 0.000 0.993 302 N HN 0.517 nan 8.380 nan 0.000 0.426 303 Y N 0.194 120.347 120.300 -0.245 0.000 2.133 303 Y HA -0.108 4.441 4.550 -0.003 0.000 0.287 303 Y C 2.168 177.951 175.900 -0.195 0.000 1.134 303 Y CA 1.425 59.389 58.100 -0.226 0.000 1.133 303 Y CB -0.474 37.781 38.460 -0.342 0.000 0.987 303 Y HN -0.101 nan 8.280 nan 0.000 0.502 304 V N 0.295 120.110 119.914 -0.164 0.000 2.287 304 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 304 V C 2.365 178.391 176.094 -0.112 0.000 1.053 304 V CA 1.861 63.995 62.300 -0.277 0.000 1.027 304 V CB -0.966 30.725 31.823 -0.220 0.000 0.646 304 V HN 0.489 nan 8.190 nan 0.000 0.447 305 L N 1.476 122.659 121.223 -0.068 0.000 1.994 305 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 305 L C 2.204 179.077 176.870 0.004 0.000 1.071 305 L CA 2.505 57.343 54.840 -0.002 0.000 0.745 305 L CB -1.347 40.759 42.059 0.079 0.000 0.892 305 L HN 0.292 nan 8.230 nan 0.000 0.431 306 G N -2.447 106.352 108.800 -0.003 0.000 2.956 306 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.207 306 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.207 306 G C 0.884 175.669 174.900 -0.191 0.000 1.162 306 G CA 0.172 45.239 45.100 -0.055 0.000 0.796 306 G HN 0.643 nan 8.290 nan 0.000 0.527 307 H N -0.427 118.509 119.070 -0.222 0.000 2.567 307 H HA 0.317 4.871 4.556 -0.003 0.000 0.267 307 H C 0.519 175.812 175.328 -0.058 0.000 1.148 307 H CA -0.407 55.526 56.048 -0.193 0.000 1.031 307 H CB 0.613 30.169 29.762 -0.342 0.000 1.691 307 H HN 0.192 nan 8.280 nan 0.000 0.588 308 L N 0.000 121.230 121.223 0.011 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.858 54.840 0.030 0.000 0.813 308 L CB 0.000 42.072 42.059 0.021 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502