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 2pj0_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 0.000 174.908 174.900 0.013 0.000 0.946 6 G CA 0.000 45.108 45.100 0.013 0.000 0.502 7 H N 0.101 119.130 119.070 -0.069 0.000 2.610 7 H HA 0.678 5.234 4.556 0.000 0.000 0.336 7 H C -0.796 174.441 175.328 -0.151 0.000 1.087 7 H CA 0.621 56.587 56.048 -0.138 0.000 1.405 7 H CB 1.638 31.312 29.762 -0.147 0.000 1.460 7 H HN 0.506 nan 8.280 nan 0.000 0.538 8 S N 3.954 119.183 115.700 -0.784 0.000 2.547 8 S HA 0.207 4.677 4.470 0.000 0.000 0.281 8 S C -0.203 173.975 174.600 -0.704 0.000 1.118 8 S CA -0.672 57.221 58.200 -0.511 0.000 0.947 8 S CB 0.679 63.757 63.200 -0.204 0.000 1.053 8 S HN 0.607 nan 8.310 nan 0.000 0.482 9 Y N 2.062 122.202 120.300 -0.266 0.000 2.561 9 Y HA 0.218 4.768 4.550 0.000 0.000 0.291 9 Y C 1.839 177.799 175.900 0.102 0.000 1.141 9 Y CA 0.540 58.594 58.100 -0.077 0.000 1.303 9 Y CB 0.308 38.742 38.460 -0.043 0.000 1.015 9 Y HN 0.681 nan 8.280 nan 0.000 0.547 10 E N 0.077 120.360 120.200 0.139 0.000 2.558 10 E HA 0.151 4.501 4.350 0.000 0.000 0.205 10 E C -0.201 176.345 176.600 -0.090 0.000 1.006 10 E CA 0.107 56.559 56.400 0.086 0.000 0.961 10 E CB 0.394 30.164 29.700 0.117 0.000 1.044 10 E HN 0.322 nan 8.360 nan 0.000 0.465 11 K N 0.237 120.542 120.400 -0.158 0.000 2.482 11 K HA 0.364 4.685 4.320 0.000 0.000 0.257 11 K C -1.205 175.272 176.600 -0.205 0.000 0.969 11 K CA -0.918 55.245 56.287 -0.207 0.000 0.842 11 K CB 1.541 33.991 32.500 -0.083 0.000 1.359 11 K HN -0.121 nan 8.250 nan 0.000 0.441 12 Y N 1.177 121.570 120.300 0.155 0.000 2.359 12 Y HA 0.154 4.705 4.550 0.000 0.000 0.334 12 Y C 0.433 176.494 175.900 0.268 0.000 1.058 12 Y CA -0.356 57.876 58.100 0.219 0.000 1.244 12 Y CB 0.370 39.026 38.460 0.327 0.000 1.187 12 Y HN 0.277 nan 8.280 nan 0.000 0.510 13 N N 3.206 122.063 118.700 0.261 0.000 2.399 13 N HA 0.146 4.886 4.740 0.000 0.000 0.295 13 N C -0.592 174.765 175.510 -0.255 0.000 1.048 13 N CA -0.736 52.314 53.050 -0.000 0.000 0.886 13 N CB 1.377 39.811 38.487 -0.088 0.000 1.185 13 N HN 0.673 nan 8.380 nan 0.000 0.487 14 N N 0.446 118.590 118.700 -0.927 0.000 2.317 14 N HA -0.041 4.699 4.740 0.000 0.000 0.245 14 N C 1.070 176.355 175.510 -0.375 0.000 1.294 14 N CA -0.542 51.676 53.050 -1.386 0.000 0.924 14 N CB 0.991 38.518 38.487 -1.600 0.000 1.186 14 N HN 0.680 nan 8.380 nan 0.000 0.495 15 W N 0.010 121.105 121.300 -0.342 0.000 2.358 15 W HA -0.221 4.439 4.660 0.000 0.000 0.303 15 W C 1.373 177.876 176.519 -0.027 0.000 1.208 15 W CA 1.897 59.233 57.345 -0.015 0.000 1.274 15 W CB -0.010 29.497 29.460 0.078 0.000 1.138 15 W HN 0.736 nan 8.180 nan 0.000 0.515 16 E N 0.422 120.479 120.200 -0.239 0.000 2.097 16 E HA -0.210 4.140 4.350 0.000 0.000 0.196 16 E C 2.002 178.410 176.600 -0.319 0.000 1.000 16 E CA 2.917 59.133 56.400 -0.307 0.000 0.804 16 E CB -0.754 28.857 29.700 -0.150 0.000 0.740 16 E HN 0.059 nan 8.360 nan 0.000 0.454 17 T N 0.515 114.919 114.554 -0.249 0.000 2.821 17 T HA -0.029 4.322 4.350 0.000 0.000 0.267 17 T C 1.913 176.539 174.700 -0.124 0.000 1.046 17 T CA 1.296 63.302 62.100 -0.156 0.000 1.139 17 T CB -0.201 68.591 68.868 -0.127 0.000 0.871 17 T HN 0.164 nan 8.240 nan 0.000 0.454 18 I N 0.958 121.419 120.570 -0.182 0.000 2.252 18 I HA -0.139 4.031 4.170 0.000 0.000 0.245 18 I C 2.746 178.701 176.117 -0.270 0.000 1.102 18 I CA 1.334 62.567 61.300 -0.112 0.000 1.385 18 I CB -0.400 37.602 38.000 0.003 0.000 1.064 18 I HN 0.347 nan 8.210 nan 0.000 0.414 19 E N 1.673 121.404 120.200 -0.782 0.000 2.058 19 E HA -0.270 4.080 4.350 0.000 0.000 0.194 19 E C 2.245 178.570 176.600 -0.460 0.000 0.997 19 E CA 1.614 57.549 56.400 -0.773 0.000 0.801 19 E CB -0.066 29.103 29.700 -0.885 0.000 0.746 19 E HN 0.461 nan 8.360 nan 0.000 0.450 20 A N 0.424 123.050 122.820 -0.322 0.000 1.972 20 A HA -0.179 4.142 4.320 0.000 0.000 0.219 20 A C 1.869 179.333 177.584 -0.200 0.000 1.169 20 A CA 1.328 53.231 52.037 -0.223 0.000 0.635 20 A CB -1.129 17.781 19.000 -0.149 0.000 0.810 20 A HN 0.728 nan 8.150 nan 0.000 0.446 21 W N 1.771 122.852 121.300 -0.366 0.000 2.388 21 W HA -0.203 4.457 4.660 0.000 0.000 0.294 21 W C 2.427 178.730 176.519 -0.361 0.000 1.212 21 W CA 2.739 59.827 57.345 -0.427 0.000 1.271 21 W CB -0.490 28.580 29.460 -0.651 0.000 1.126 21 W HN 0.394 nan 8.180 nan 0.000 0.535 22 T N -1.065 113.194 114.554 -0.492 0.000 2.788 22 T HA -0.277 4.073 4.350 0.000 0.000 0.268 22 T C 1.856 176.174 174.700 -0.636 0.000 1.044 22 T CA 1.746 63.412 62.100 -0.725 0.000 1.139 22 T CB -0.608 67.933 68.868 -0.544 0.000 0.867 22 T HN 0.330 nan 8.240 nan 0.000 0.454 23 K N 0.527 120.621 120.400 -0.510 0.000 2.025 23 K HA -0.144 4.176 4.320 0.000 0.000 0.207 23 K C 2.667 179.063 176.600 -0.341 0.000 1.049 23 K CA 1.447 57.510 56.287 -0.373 0.000 0.933 23 K CB -0.209 32.118 32.500 -0.288 0.000 0.714 23 K HN 0.337 nan 8.250 nan 0.000 0.438 24 Q N 0.555 120.138 119.800 -0.361 0.000 2.079 24 Q HA -0.096 4.245 4.340 0.000 0.000 0.200 24 Q C 1.885 177.678 176.000 -0.344 0.000 0.974 24 Q CA 1.511 57.141 55.803 -0.290 0.000 0.840 24 Q CB -0.339 28.264 28.738 -0.225 0.000 0.898 24 Q HN 0.214 nan 8.270 nan 0.000 0.430 25 V N -0.151 119.415 119.914 -0.580 0.000 2.515 25 V HA -0.218 3.903 4.120 0.000 0.000 0.250 25 V C 1.743 177.612 176.094 -0.374 0.000 1.058 25 V CA 2.329 64.311 62.300 -0.531 0.000 1.064 25 V CB -0.491 30.770 31.823 -0.937 0.000 0.675 25 V HN 0.544 nan 8.190 nan 0.000 0.461 26 T N -0.287 114.034 114.554 -0.388 0.000 2.737 26 T HA -0.142 4.208 4.350 0.000 0.000 0.265 26 T C 2.042 176.634 174.700 -0.181 0.000 1.038 26 T CA 1.834 63.781 62.100 -0.255 0.000 1.144 26 T CB -0.260 68.464 68.868 -0.240 0.000 0.866 26 T HN 0.563 nan 8.240 nan 0.000 0.434 27 S N 1.383 116.974 115.700 -0.181 0.000 2.382 27 S HA -0.097 4.373 4.470 0.000 0.000 0.228 27 S C 1.966 176.502 174.600 -0.106 0.000 1.027 27 S CA 1.008 59.131 58.200 -0.128 0.000 0.991 27 S CB -0.248 62.878 63.200 -0.123 0.000 0.823 27 S HN 0.598 nan 8.310 nan 0.000 0.469 28 E N 0.926 121.053 120.200 -0.120 0.000 2.371 28 E HA 0.086 4.436 4.350 0.000 0.000 0.194 28 E C -0.011 176.543 176.600 -0.076 0.000 1.012 28 E CA 0.321 56.669 56.400 -0.087 0.000 0.860 28 E CB 0.129 29.779 29.700 -0.084 0.000 0.811 28 E HN 0.380 nan 8.360 nan 0.000 0.502 29 N N 0.892 119.534 118.700 -0.096 0.000 2.672 29 N HA 0.086 4.826 4.740 0.000 0.000 0.295 29 N C -2.275 173.184 175.510 -0.086 0.000 1.924 29 N CA -0.719 52.282 53.050 -0.082 0.000 0.851 29 N CB 1.232 39.666 38.487 -0.089 0.000 1.281 29 N HN 0.072 nan 8.380 nan 0.000 0.494 30 P HA -0.103 nan 4.420 nan 0.000 0.226 30 P C 0.771 178.034 177.300 -0.061 0.000 1.153 30 P CA 1.119 64.179 63.100 -0.066 0.000 0.777 30 P CB 0.266 31.934 31.700 -0.054 0.000 0.794 31 D N -0.398 119.964 120.400 -0.063 0.000 2.317 31 D HA -0.075 4.566 4.640 0.000 0.000 0.211 31 D C 1.670 177.901 176.300 -0.115 0.000 0.966 31 D CA 0.719 54.676 54.000 -0.071 0.000 0.876 31 D CB -0.629 40.139 40.800 -0.054 0.000 0.927 31 D HN 0.270 nan 8.370 nan 0.000 0.519 32 L N -0.863 120.287 121.223 -0.121 0.000 2.948 32 L HA 0.359 4.699 4.340 0.000 0.000 0.259 32 L C 0.289 177.097 176.870 -0.103 0.000 1.136 32 L CA -0.029 54.718 54.840 -0.156 0.000 0.959 32 L CB 1.097 43.041 42.059 -0.191 0.000 1.370 32 L HN -0.164 nan 8.230 nan 0.000 0.552 33 I N -0.808 119.709 120.570 -0.089 0.000 2.533 33 I HA 0.312 4.482 4.170 0.000 0.000 0.290 33 I C -0.589 175.490 176.117 -0.063 0.000 1.056 33 I CA -0.217 61.038 61.300 -0.076 0.000 1.057 33 I CB 2.316 40.250 38.000 -0.111 0.000 1.240 33 I HN -0.169 nan 8.210 nan 0.000 0.423 34 S N 5.006 120.687 115.700 -0.031 0.000 2.482 34 S HA 0.549 5.019 4.470 0.000 0.000 0.303 34 S C -0.591 174.016 174.600 0.010 0.000 1.091 34 S CA -0.655 57.542 58.200 -0.005 0.000 1.057 34 S CB 2.078 65.298 63.200 0.034 0.000 1.031 34 S HN 0.512 nan 8.310 nan 0.000 0.485 35 R N 1.742 122.242 120.500 0.001 0.000 2.445 35 R HA 0.634 4.974 4.340 0.000 0.000 0.308 35 R C -0.534 175.823 176.300 0.096 0.000 0.961 35 R CA -0.291 55.825 56.100 0.027 0.000 0.862 35 R CB 1.035 31.300 30.300 -0.059 0.000 1.144 35 R HN 0.806 nan 8.270 nan 0.000 0.447 36 T N -0.100 114.546 114.554 0.152 0.000 2.864 36 T HA 0.764 5.114 4.350 0.000 0.000 0.289 36 T C -0.807 174.023 174.700 0.216 0.000 1.082 36 T CA -0.933 61.271 62.100 0.172 0.000 1.009 36 T CB 1.837 70.802 68.868 0.161 0.000 1.234 36 T HN 0.567 nan 8.240 nan 0.000 0.526 37 A N 0.855 123.767 122.820 0.153 0.000 2.330 37 A HA 0.725 5.045 4.320 0.000 0.000 0.327 37 A C 0.947 178.560 177.584 0.048 0.000 1.155 37 A CA -1.139 50.927 52.037 0.049 0.000 0.803 37 A CB 0.212 19.180 19.000 -0.053 0.000 1.208 37 A HN 1.161 nan 8.150 nan 0.000 0.477 38 I N -0.493 120.091 120.570 0.023 0.000 3.956 38 I HA 0.576 4.747 4.170 0.000 0.000 0.333 38 I C 0.564 176.705 176.117 0.040 0.000 1.302 38 I CA 0.278 61.617 61.300 0.065 0.000 1.122 38 I CB 0.171 38.205 38.000 0.056 0.000 1.013 38 I HN 0.691 nan 8.210 nan 0.000 0.405 39 G N 1.033 109.827 108.800 -0.009 0.000 2.320 39 G HA2 0.413 4.374 3.960 0.000 0.000 0.296 39 G HA3 0.413 4.374 3.960 0.000 0.000 0.296 39 G C -1.048 173.814 174.900 -0.063 0.000 1.306 39 G CA -0.012 45.073 45.100 -0.026 0.000 0.836 39 G HN 0.218 nan 8.290 nan 0.000 0.517 40 T N -1.970 112.550 114.554 -0.057 0.000 2.932 40 T HA 0.779 5.129 4.350 0.000 0.000 0.289 40 T C 0.701 175.365 174.700 -0.061 0.000 1.039 40 T CA 0.266 62.325 62.100 -0.069 0.000 1.024 40 T CB 1.527 70.362 68.868 -0.056 0.000 1.090 40 T HN 1.410 nan 8.240 nan 0.000 0.496 41 T N -0.576 113.938 114.554 -0.065 0.000 2.810 41 T HA 0.359 4.710 4.350 0.000 0.000 0.277 41 T C 0.887 175.605 174.700 0.029 0.000 0.973 41 T CA -0.779 61.304 62.100 -0.028 0.000 0.949 41 T CB 0.232 69.065 68.868 -0.059 0.000 1.075 41 T HN 0.489 nan 8.240 nan 0.000 0.537 42 F N 0.369 120.281 119.950 -0.062 0.000 2.154 42 F HA 0.077 4.605 4.527 0.000 0.000 0.301 42 F C 1.660 177.438 175.800 -0.036 0.000 1.087 42 F CA 1.402 59.376 58.000 -0.044 0.000 1.274 42 F CB -0.339 38.642 39.000 -0.032 0.000 1.009 42 F HN 0.400 nan 8.300 nan 0.000 0.485 43 L N -0.632 120.605 121.223 0.024 0.000 2.653 43 L HA 0.305 4.645 4.340 0.000 0.000 0.231 43 L C 1.455 178.288 176.870 -0.062 0.000 1.153 43 L CA 0.527 55.335 54.840 -0.053 0.000 0.933 43 L CB -0.511 41.579 42.059 0.051 0.000 1.175 43 L HN 0.377 nan 8.230 nan 0.000 0.473 44 G N -0.240 108.518 108.800 -0.070 0.000 2.141 44 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 44 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 44 G C 0.105 174.996 174.900 -0.014 0.000 0.984 44 G CA -0.389 44.680 45.100 -0.052 0.000 0.660 44 G HN 0.366 nan 8.290 nan 0.000 0.525 45 N N 0.514 119.200 118.700 -0.023 0.000 2.513 45 N HA 0.235 4.975 4.740 0.000 0.000 0.274 45 N C 0.029 175.507 175.510 -0.053 0.000 1.189 45 N CA -0.108 52.947 53.050 0.008 0.000 0.975 45 N CB 0.385 38.809 38.487 -0.106 0.000 1.157 45 N HN 0.477 nan 8.380 nan 0.000 0.465 46 N N 0.638 119.323 118.700 -0.025 0.000 2.444 46 N HA 0.268 5.008 4.740 0.000 0.000 0.271 46 N C -0.303 174.954 175.510 -0.421 0.000 1.069 46 N CA -0.314 52.568 53.050 -0.281 0.000 0.965 46 N CB 1.205 39.392 38.487 -0.500 0.000 1.092 46 N HN 0.361 nan 8.380 nan 0.000 0.476 47 I N 3.824 124.211 120.570 -0.305 0.000 2.260 47 I HA 0.093 4.263 4.170 0.000 0.000 0.297 47 I C -0.425 175.612 176.117 -0.134 0.000 1.143 47 I CA -0.375 60.817 61.300 -0.179 0.000 1.271 47 I CB -0.547 37.394 38.000 -0.097 0.000 1.461 47 I HN 0.377 nan 8.210 nan 0.000 0.530 48 Y N 5.768 126.193 120.300 0.208 0.000 2.346 48 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 48 Y C 0.043 176.002 175.900 0.097 0.000 1.178 48 Y CA -0.393 57.800 58.100 0.156 0.000 1.331 48 Y CB 0.625 39.198 38.460 0.189 0.000 1.253 48 Y HN 0.400 nan 8.280 nan 0.000 0.529 49 L N 4.066 125.416 121.223 0.211 0.000 2.385 49 L HA 0.575 4.916 4.340 0.000 0.000 0.273 49 L C -1.569 175.372 176.870 0.118 0.000 0.990 49 L CA -0.588 54.308 54.840 0.093 0.000 0.821 49 L CB 1.343 43.361 42.059 -0.068 0.000 1.279 49 L HN 0.521 nan 8.230 nan 0.000 0.412 50 L N 4.797 126.079 121.223 0.098 0.000 2.287 50 L HA 0.501 4.841 4.340 0.000 0.000 0.287 50 L C -0.120 176.806 176.870 0.093 0.000 1.022 50 L CA -0.572 54.309 54.840 0.070 0.000 0.814 50 L CB 1.345 43.422 42.059 0.030 0.000 1.217 50 L HN 0.576 nan 8.230 nan 0.000 0.420 51 K N 3.565 124.012 120.400 0.079 0.000 2.267 51 K HA 0.444 4.765 4.320 0.000 0.000 0.282 51 K C -1.160 175.422 176.600 -0.028 0.000 1.078 51 K CA -0.451 55.823 56.287 -0.022 0.000 0.903 51 K CB 0.987 33.490 32.500 0.006 0.000 1.111 51 K HN 0.365 nan 8.250 nan 0.000 0.475 52 V N 3.408 123.331 119.914 0.015 0.000 2.370 52 V HA 0.753 4.873 4.120 0.000 0.000 0.283 52 V C 0.346 176.489 176.094 0.081 0.000 1.023 52 V CA -0.374 61.971 62.300 0.075 0.000 0.857 52 V CB 1.017 32.960 31.823 0.201 0.000 0.985 52 V HN 1.014 nan 8.190 nan 0.000 0.443 53 G N 3.847 112.634 108.800 -0.020 0.000 2.347 53 G HA2 0.241 4.201 3.960 0.000 0.000 0.303 53 G HA3 0.241 4.201 3.960 0.000 0.000 0.303 53 G C -1.530 173.278 174.900 -0.152 0.000 1.481 53 G CA -0.989 44.075 45.100 -0.061 0.000 0.914 53 G HN 0.334 nan 8.290 nan 0.000 0.638 54 K N 1.482 121.767 120.400 -0.192 0.000 2.349 54 K HA 0.348 4.668 4.320 0.000 0.000 0.289 54 K C -2.219 174.334 176.600 -0.079 0.000 1.064 54 K CA -1.432 54.749 56.287 -0.176 0.000 0.947 54 K CB 1.082 33.489 32.500 -0.155 0.000 1.007 54 K HN 0.188 nan 8.250 nan 0.000 0.478 55 P HA 0.066 nan 4.420 nan 0.000 0.265 55 P C -0.127 177.163 177.300 -0.015 0.000 1.193 55 P CA 0.108 63.189 63.100 -0.032 0.000 0.765 55 P CB 0.772 32.457 31.700 -0.025 0.000 0.823 56 G N 2.677 111.474 108.800 -0.005 0.000 2.559 56 G HA2 0.544 4.505 3.960 0.000 0.000 0.291 56 G HA3 0.544 4.505 3.960 0.000 0.000 0.291 56 G C -3.192 171.714 174.900 0.010 0.000 1.424 56 G CA -0.891 44.211 45.100 0.003 0.000 0.786 56 G HN 0.341 nan 8.290 nan 0.000 0.485 57 P HA 0.290 nan 4.420 nan 0.000 0.280 57 P C -0.496 176.814 177.300 0.017 0.000 1.244 57 P CA -0.316 62.793 63.100 0.015 0.000 0.784 57 P CB 0.804 32.511 31.700 0.012 0.000 0.913 58 N N 0.304 119.018 118.700 0.022 0.000 2.727 58 N HA -0.166 4.574 4.740 0.000 0.000 0.249 58 N C -0.472 175.052 175.510 0.024 0.000 1.048 58 N CA 1.033 54.098 53.050 0.024 0.000 0.714 58 N CB -1.357 37.140 38.487 0.017 0.000 0.959 58 N HN 0.585 nan 8.380 nan 0.000 0.544 59 K N 0.926 121.342 120.400 0.026 0.000 2.249 59 K HA 0.277 4.597 4.320 0.000 0.000 0.280 59 K C -1.740 174.878 176.600 0.030 0.000 1.033 59 K CA -1.181 55.116 56.287 0.017 0.000 0.946 59 K CB 0.864 33.364 32.500 0.000 0.000 1.005 59 K HN 0.072 nan 8.250 nan 0.000 0.469 60 P HA 0.141 nan 4.420 nan 0.000 0.273 60 P C -1.239 176.074 177.300 0.022 0.000 1.250 60 P CA -0.450 62.672 63.100 0.036 0.000 0.793 60 P CB 0.901 32.615 31.700 0.023 0.000 1.011 61 A N 0.669 123.534 122.820 0.074 0.000 2.556 61 A HA 0.724 5.044 4.320 0.000 0.000 0.294 61 A C -0.927 176.732 177.584 0.126 0.000 1.091 61 A CA -0.764 51.320 52.037 0.079 0.000 0.704 61 A CB 1.074 20.248 19.000 0.291 0.000 1.300 61 A HN 0.419 nan 8.150 nan 0.000 0.406 62 I N 0.911 121.516 120.570 0.059 0.000 2.404 62 I HA 0.402 4.572 4.170 0.000 0.000 0.293 62 I C -1.051 175.307 176.117 0.402 0.000 0.992 62 I CA -0.337 61.087 61.300 0.207 0.000 1.149 62 I CB 1.730 39.791 38.000 0.102 0.000 1.315 62 I HN 0.661 nan 8.210 nan 0.000 0.446 63 F N 7.670 127.830 119.950 0.352 0.000 2.427 63 F HA 0.632 5.160 4.527 0.000 0.000 0.346 63 F C -0.366 175.562 175.800 0.213 0.000 1.120 63 F CA -0.543 57.694 58.000 0.395 0.000 1.033 63 F CB 1.260 40.563 39.000 0.505 0.000 1.126 63 F HN 0.379 nan 8.300 nan 0.000 0.462 64 M N 6.825 126.325 119.600 -0.167 0.000 2.327 64 M HA 0.353 4.833 4.480 0.000 0.000 0.298 64 M C -2.073 174.103 176.300 -0.208 0.000 1.065 64 M CA -0.459 54.755 55.300 -0.142 0.000 0.916 64 M CB 1.565 34.045 32.600 -0.201 0.000 1.630 64 M HN 0.710 nan 8.290 nan 0.000 0.442 65 D N 3.221 123.621 120.400 0.000 0.000 2.419 65 D HA 0.724 5.364 4.640 0.000 0.000 0.234 65 D C -1.400 174.954 176.300 0.090 0.000 1.014 65 D CA -0.475 53.593 54.000 0.113 0.000 0.919 65 D CB 1.902 42.968 40.800 0.444 0.000 1.366 65 D HN 0.649 nan 8.370 nan 0.000 0.490 66 c N -0.556 118.086 118.600 0.070 0.000 2.971 66 c HA 0.895 5.465 4.570 0.000 0.000 0.310 66 c C 1.071 175.064 174.090 -0.162 0.000 1.285 66 c CA 0.038 56.351 56.329 -0.026 0.000 1.593 66 c CB 0.909 43.412 42.510 -0.012 0.000 2.076 66 c HN 1.149 nan 8.230 nan 0.000 0.472 67 G N 0.450 109.000 108.800 -0.416 0.000 2.176 67 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 67 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 67 G C 0.350 175.172 174.900 -0.129 0.000 1.024 67 G CA 0.462 45.164 45.100 -0.663 0.000 0.755 67 G HN 0.670 nan 8.290 nan 0.000 0.507 68 F N 0.413 120.196 119.950 -0.279 0.000 2.091 68 F HA 0.054 4.581 4.527 0.000 0.000 0.299 68 F C 1.896 177.618 175.800 -0.130 0.000 1.103 68 F CA 2.003 59.861 58.000 -0.237 0.000 1.228 68 F CB -0.042 38.693 39.000 -0.442 0.000 0.984 68 F HN 0.462 nan 8.300 nan 0.000 0.477 69 H N -1.849 117.365 119.070 0.239 0.000 2.481 69 H HA 0.452 5.008 4.556 0.000 0.000 0.333 69 H C 0.880 176.404 175.328 0.326 0.000 1.066 69 H CA -0.279 55.916 56.048 0.245 0.000 1.209 69 H CB 1.615 31.522 29.762 0.242 0.000 1.445 69 H HN 0.078 nan 8.280 nan 0.000 0.488 70 A N 3.837 126.947 122.820 0.484 0.000 1.908 70 A HA -0.205 4.115 4.320 0.000 0.000 0.218 70 A C 2.170 180.169 177.584 0.693 0.000 1.181 70 A CA 1.603 54.018 52.037 0.630 0.000 0.627 70 A CB -0.312 19.067 19.000 0.633 0.000 0.818 70 A HN 0.865 nan 8.150 nan 0.000 0.445 71 R N 0.125 120.835 120.500 0.351 0.000 2.276 71 R HA 0.054 4.394 4.340 0.000 0.000 0.203 71 R C -0.236 176.153 176.300 0.149 0.000 1.017 71 R CA 0.823 56.977 56.100 0.090 0.000 1.010 71 R CB -0.309 29.809 30.300 -0.304 0.000 0.900 71 R HN 0.492 nan 8.270 nan 0.000 0.469 72 E N 1.125 121.583 120.200 0.430 0.000 2.110 72 E HA -0.014 4.336 4.350 0.000 0.000 0.300 72 E C -0.276 176.746 176.600 0.703 0.000 1.278 72 E CA -0.497 56.231 56.400 0.546 0.000 1.365 72 E CB 0.003 30.020 29.700 0.528 0.000 1.283 72 E HN 0.347 nan 8.360 nan 0.000 0.490 73 W N 0.420 121.852 121.300 0.219 0.000 2.392 73 W HA -0.133 4.527 4.660 0.000 0.000 0.279 73 W C 1.788 178.482 176.519 0.291 0.000 1.225 73 W CA 0.030 57.408 57.345 0.055 0.000 1.233 73 W CB -0.436 28.730 29.460 -0.489 0.000 1.122 73 W HN 0.420 nan 8.180 nan 0.000 0.561 74 I N -0.001 120.897 120.570 0.547 0.000 2.493 74 I HA -0.233 3.937 4.170 0.000 0.000 0.254 74 I C 2.617 179.040 176.117 0.510 0.000 1.160 74 I CA 1.680 63.328 61.300 0.581 0.000 1.445 74 I CB -0.917 37.347 38.000 0.440 0.000 1.086 74 I HN -0.127 nan 8.210 nan 0.000 0.433 75 S N 0.060 116.056 115.700 0.493 0.000 2.343 75 S HA -0.280 4.190 4.470 0.000 0.000 0.219 75 S C 2.117 176.918 174.600 0.335 0.000 1.033 75 S CA 1.918 60.335 58.200 0.362 0.000 1.014 75 S CB -0.492 62.838 63.200 0.217 0.000 0.915 75 S HN 0.659 nan 8.310 nan 0.000 0.435 76 H N 1.526 120.722 119.070 0.208 0.000 2.319 76 H HA 0.061 4.617 4.556 0.000 0.000 0.297 76 H C 2.468 177.889 175.328 0.155 0.000 1.097 76 H CA 1.535 57.643 56.048 0.100 0.000 1.285 76 H CB -1.013 28.692 29.762 -0.094 0.000 1.368 76 H HN 0.507 nan 8.280 nan 0.000 0.495 77 A N 0.492 123.569 122.820 0.428 0.000 1.940 77 A HA -0.202 4.118 4.320 0.000 0.000 0.219 77 A C 2.212 179.992 177.584 0.327 0.000 1.176 77 A CA 1.626 53.870 52.037 0.346 0.000 0.631 77 A CB -0.999 18.254 19.000 0.422 0.000 0.814 77 A HN 0.428 nan 8.150 nan 0.000 0.446 78 F N 0.075 120.171 119.950 0.244 0.000 2.146 78 F HA -0.175 4.352 4.527 0.000 0.000 0.298 78 F C 2.454 178.413 175.800 0.264 0.000 1.096 78 F CA 1.388 59.524 58.000 0.227 0.000 1.275 78 F CB -0.727 38.356 39.000 0.138 0.000 1.008 78 F HN 0.283 nan 8.300 nan 0.000 0.480 79 c N 0.486 119.112 118.600 0.043 0.000 2.413 79 c HA -0.202 4.368 4.570 0.000 0.000 0.277 79 c C 2.747 176.873 174.090 0.061 0.000 1.265 79 c CA 1.420 57.736 56.329 -0.022 0.000 1.752 79 c CB -1.241 41.315 42.510 0.076 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.230 118.580 119.800 0.018 0.000 2.046 80 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 80 Q C 2.269 178.436 176.000 0.279 0.000 0.975 80 Q CA 1.527 57.272 55.803 -0.097 0.000 0.836 80 Q CB -0.300 28.147 28.738 -0.486 0.000 0.896 80 Q HN 0.832 nan 8.270 nan 0.000 0.428 81 W N 0.649 121.984 121.300 0.059 0.000 2.338 81 W HA -0.259 4.401 4.660 0.000 0.000 0.304 81 W C 1.846 178.285 176.519 -0.134 0.000 1.212 81 W CA 1.338 58.688 57.345 0.008 0.000 1.264 81 W CB -0.464 28.980 29.460 -0.027 0.000 1.142 81 W HN 0.177 nan 8.180 nan 0.000 0.512 82 F N 1.108 120.940 119.950 -0.196 0.000 2.095 82 F HA -0.266 4.261 4.527 0.000 0.000 0.298 82 F C 2.209 177.915 175.800 -0.156 0.000 1.104 82 F CA 2.634 60.462 58.000 -0.286 0.000 1.232 82 F CB -0.863 37.817 39.000 -0.534 0.000 0.987 82 F HN -0.304 nan 8.300 nan 0.000 0.475 83 V N 1.123 121.122 119.914 0.142 0.000 2.332 83 V HA -0.317 3.804 4.120 0.000 0.000 0.248 83 V C 2.595 178.652 176.094 -0.062 0.000 1.055 83 V CA 2.352 64.724 62.300 0.119 0.000 1.038 83 V CB -0.867 31.197 31.823 0.401 0.000 0.651 83 V HN 0.361 nan 8.190 nan 0.000 0.450 84 R N -0.139 120.305 120.500 -0.092 0.000 2.081 84 R HA -0.160 4.181 4.340 0.000 0.000 0.235 84 R C 2.351 178.427 176.300 -0.373 0.000 1.131 84 R CA 1.520 57.440 56.100 -0.299 0.000 0.960 84 R CB -0.169 29.658 30.300 -0.788 0.000 0.856 84 R HN 0.477 nan 8.270 nan 0.000 0.436 85 E N 0.529 120.453 120.200 -0.459 0.000 2.077 85 E HA -0.187 4.163 4.350 0.000 0.000 0.193 85 E C 1.907 178.331 176.600 -0.294 0.000 0.989 85 E CA 1.326 57.505 56.400 -0.370 0.000 0.800 85 E CB -0.336 29.178 29.700 -0.310 0.000 0.746 85 E HN 0.471 nan 8.360 nan 0.000 0.452 86 A N 1.326 123.899 122.820 -0.413 0.000 1.865 86 A HA -0.190 4.130 4.320 0.000 0.000 0.217 86 A C 2.580 180.106 177.584 -0.096 0.000 1.191 86 A CA 2.577 54.433 52.037 -0.302 0.000 0.623 86 A CB -0.958 17.791 19.000 -0.418 0.000 0.826 86 A HN 0.222 nan 8.150 nan 0.000 0.444 87 V N -2.350 117.502 119.914 -0.103 0.000 2.548 87 V HA -0.061 4.059 4.120 0.000 0.000 0.249 87 V C 2.191 178.296 176.094 0.018 0.000 1.055 87 V CA 1.609 63.890 62.300 -0.032 0.000 1.065 87 V CB -0.828 30.960 31.823 -0.058 0.000 0.681 87 V HN 0.444 nan 8.190 nan 0.000 0.462 88 L N 1.474 122.671 121.223 -0.043 0.000 2.179 88 L HA -0.033 4.307 4.340 0.000 0.000 0.208 88 L C 2.760 179.668 176.870 0.063 0.000 1.096 88 L CA 1.922 56.748 54.840 -0.024 0.000 0.779 88 L CB -0.773 41.211 42.059 -0.125 0.000 0.922 88 L HN 0.637 nan 8.230 nan 0.000 0.443 89 T N -4.474 110.112 114.554 0.053 0.000 3.065 89 T HA -0.081 4.269 4.350 0.000 0.000 0.252 89 T C 0.620 175.402 174.700 0.136 0.000 1.099 89 T CA -0.291 61.872 62.100 0.106 0.000 1.063 89 T CB -0.409 68.472 68.868 0.022 0.000 0.948 89 T HN 0.108 nan 8.240 nan 0.000 0.506 90 Y N 2.555 122.866 120.300 0.017 0.000 2.632 90 Y HA 0.370 4.920 4.550 0.000 0.000 0.329 90 Y C 1.425 177.223 175.900 -0.170 0.000 1.174 90 Y CA 0.764 58.834 58.100 -0.050 0.000 1.469 90 Y CB -0.198 38.238 38.460 -0.040 0.000 1.242 90 Y HN 0.405 nan 8.280 nan 0.000 0.540 91 G N 3.689 111.869 108.800 -1.034 0.000 2.213 91 G HA2 -0.349 3.611 3.960 0.000 0.000 0.236 91 G HA3 -0.349 3.611 3.960 0.000 0.000 0.236 91 G C 0.333 174.615 174.900 -1.031 0.000 0.991 91 G CA 0.575 45.010 45.100 -1.109 0.000 0.629 91 G HN 0.708 nan 8.290 nan 0.000 0.517 92 Y N -0.263 119.902 120.300 -0.226 0.000 2.701 92 Y HA 0.438 4.988 4.550 0.000 0.000 0.275 92 Y C 1.255 177.074 175.900 -0.134 0.000 1.133 92 Y CA 0.205 58.215 58.100 -0.148 0.000 1.241 92 Y CB 0.476 38.873 38.460 -0.104 0.000 1.389 92 Y HN 0.166 nan 8.280 nan 0.000 0.486 93 E N 1.914 122.117 120.200 0.005 0.000 2.152 93 E HA 0.085 4.436 4.350 0.000 0.000 0.285 93 E C 0.860 177.374 176.600 -0.142 0.000 1.043 93 E CA 0.330 56.707 56.400 -0.037 0.000 0.839 93 E CB 1.462 31.158 29.700 -0.006 0.000 1.069 93 E HN 0.401 nan 8.360 nan 0.000 0.399 94 S N 4.973 120.562 115.700 -0.185 0.000 2.383 94 S HA -0.205 4.265 4.470 0.000 0.000 0.229 94 S C 1.488 175.835 174.600 -0.422 0.000 1.030 94 S CA 1.039 59.050 58.200 -0.315 0.000 1.002 94 S CB -0.356 62.622 63.200 -0.370 0.000 0.829 94 S HN 0.634 nan 8.310 nan 0.000 0.467 95 H N 0.428 119.309 119.070 -0.315 0.000 2.307 95 H HA 0.115 4.671 4.556 0.000 0.000 0.303 95 H C 2.236 176.937 175.328 -1.046 0.000 1.073 95 H CA 1.739 57.412 56.048 -0.624 0.000 1.338 95 H CB -0.544 28.877 29.762 -0.568 0.000 1.389 95 H HN 0.464 nan 8.280 nan 0.000 0.503 96 M N 1.086 120.364 119.600 -0.536 0.000 2.202 96 M HA -0.124 4.356 4.480 0.000 0.000 0.262 96 M C 1.936 178.231 176.300 -0.007 0.000 1.063 96 M CA 1.406 56.557 55.300 -0.248 0.000 1.097 96 M CB -0.472 32.113 32.600 -0.024 0.000 1.382 96 M HN 0.037 nan 8.290 nan 0.000 0.413 97 T N -0.048 114.439 114.554 -0.112 0.000 2.737 97 T HA -0.171 4.179 4.350 0.000 0.000 0.265 97 T C 1.687 176.418 174.700 0.051 0.000 1.038 97 T CA 1.723 63.772 62.100 -0.085 0.000 1.144 97 T CB -0.308 68.348 68.868 -0.354 0.000 0.866 97 T HN 0.593 nan 8.240 nan 0.000 0.434 98 E N 0.337 120.503 120.200 -0.057 0.000 2.085 98 E HA -0.126 4.224 4.350 0.000 0.000 0.194 98 E C 1.890 178.646 176.600 0.260 0.000 0.994 98 E CA 1.060 57.490 56.400 0.051 0.000 0.801 98 E CB -0.246 29.450 29.700 -0.007 0.000 0.743 98 E HN 0.624 nan 8.360 nan 0.000 0.453 99 F N 0.615 120.653 119.950 0.147 0.000 2.069 99 F HA -0.240 4.287 4.527 0.000 0.000 0.298 99 F C 2.345 178.222 175.800 0.128 0.000 1.113 99 F CA 0.524 58.624 58.000 0.167 0.000 1.214 99 F CB -0.166 39.035 39.000 0.334 0.000 0.978 99 F HN 0.080 nan 8.300 nan 0.000 0.474 100 L N -0.366 121.104 121.223 0.412 0.000 2.395 100 L HA -0.128 4.212 4.340 0.000 0.000 0.218 100 L C 1.764 178.712 176.870 0.130 0.000 1.130 100 L CA 0.325 55.305 54.840 0.233 0.000 0.826 100 L CB -0.609 41.543 42.059 0.156 0.000 0.941 100 L HN 0.162 nan 8.230 nan 0.000 0.451 101 N N 0.531 119.355 118.700 0.208 0.000 2.207 101 N HA -0.096 4.644 4.740 0.000 0.000 0.182 101 N C 1.676 177.232 175.510 0.076 0.000 1.020 101 N CA 1.146 54.281 53.050 0.141 0.000 0.858 101 N CB 0.125 38.701 38.487 0.149 0.000 0.991 101 N HN 0.322 nan 8.380 nan 0.000 0.427 102 K N -0.270 120.180 120.400 0.083 0.000 2.308 102 K HA 0.134 4.454 4.320 0.000 0.000 0.197 102 K C 0.023 176.624 176.600 0.001 0.000 1.049 102 K CA 0.329 56.643 56.287 0.045 0.000 0.991 102 K CB 0.383 32.920 32.500 0.061 0.000 0.836 102 K HN 0.090 nan 8.250 nan 0.000 0.500 103 L N -2.419 118.785 121.223 -0.032 0.000 2.322 103 L HA 0.589 4.929 4.340 0.000 0.000 0.252 103 L C -1.298 175.463 176.870 -0.182 0.000 1.055 103 L CA -1.085 53.681 54.840 -0.123 0.000 0.849 103 L CB 0.969 42.902 42.059 -0.210 0.000 1.446 103 L HN -0.285 nan 8.230 nan 0.000 0.416 104 D N 0.184 120.444 120.400 -0.233 0.000 2.252 104 D HA 0.515 5.155 4.640 0.000 0.000 0.245 104 D C -1.302 174.775 176.300 -0.373 0.000 1.009 104 D CA 0.250 54.092 54.000 -0.263 0.000 0.870 104 D CB 1.932 42.548 40.800 -0.306 0.000 1.251 104 D HN 0.377 nan 8.370 nan 0.000 0.460 105 F N 1.139 121.043 119.950 -0.076 0.000 2.404 105 F HA 0.272 4.799 4.527 0.000 0.000 0.354 105 F C 0.090 175.793 175.800 -0.161 0.000 1.122 105 F CA -0.825 57.157 58.000 -0.030 0.000 1.080 105 F CB 0.829 39.910 39.000 0.135 0.000 1.131 105 F HN 0.167 nan 8.300 nan 0.000 0.471 106 Y N 2.982 123.380 120.300 0.165 0.000 2.425 106 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 106 Y C -0.205 175.523 175.900 -0.286 0.000 0.976 106 Y CA -0.745 57.333 58.100 -0.036 0.000 1.190 106 Y CB 0.901 39.367 38.460 0.011 0.000 1.136 106 Y HN 0.188 nan 8.280 nan 0.000 0.517 107 V N 6.343 126.232 119.914 -0.041 0.000 2.347 107 V HA 0.224 4.344 4.120 0.000 0.000 0.280 107 V C -0.300 175.750 176.094 -0.074 0.000 1.021 107 V CA -0.859 61.378 62.300 -0.104 0.000 0.847 107 V CB 1.575 33.413 31.823 0.026 0.000 0.990 107 V HN 0.618 nan 8.190 nan 0.000 0.444 108 L N 8.355 129.491 121.223 -0.144 0.000 2.287 108 L HA 0.406 4.746 4.340 0.000 0.000 0.280 108 L C -1.590 175.333 176.870 0.088 0.000 1.055 108 L CA -1.800 53.039 54.840 -0.001 0.000 0.863 108 L CB 2.105 44.177 42.059 0.022 0.000 1.245 108 L HN 0.434 nan 8.230 nan 0.000 0.432 109 P HA -0.085 nan 4.420 nan 0.000 0.216 109 P C -0.475 176.907 177.300 0.138 0.000 1.153 109 P CA 0.884 64.110 63.100 0.210 0.000 0.848 109 P CB 0.281 32.210 31.700 0.382 0.000 0.787 110 V N -0.321 119.695 119.914 0.170 0.000 2.567 110 V HA 0.134 4.254 4.120 0.000 0.000 0.298 110 V C 0.672 176.746 176.094 -0.033 0.000 1.047 110 V CA -0.456 61.859 62.300 0.025 0.000 0.880 110 V CB 1.844 33.720 31.823 0.088 0.000 1.009 110 V HN -0.150 nan 8.190 nan 0.000 0.429 111 L N 3.888 125.067 121.223 -0.072 0.000 2.084 111 L HA 0.333 4.673 4.340 0.000 0.000 0.202 111 L C 1.348 178.119 176.870 -0.164 0.000 1.074 111 L CA 1.727 56.497 54.840 -0.117 0.000 0.757 111 L CB -0.126 41.806 42.059 -0.211 0.000 0.918 111 L HN 0.711 nan 8.230 nan 0.000 0.444 112 N N 0.273 118.898 118.700 -0.125 0.000 3.188 112 N HA 0.111 4.851 4.740 0.000 0.000 0.279 112 N C 0.985 176.502 175.510 0.013 0.000 1.213 112 N CA 0.155 53.180 53.050 -0.042 0.000 1.138 112 N CB -0.364 38.154 38.487 0.052 0.000 1.417 112 N HN 0.383 nan 8.380 nan 0.000 0.526 113 I N 0.010 120.482 120.570 -0.164 0.000 2.226 113 I HA -0.248 3.922 4.170 0.000 0.000 0.245 113 I C 1.315 177.371 176.117 -0.101 0.000 1.100 113 I CA 0.954 62.057 61.300 -0.329 0.000 1.374 113 I CB 0.047 37.510 38.000 -0.894 0.000 1.057 113 I HN 0.262 nan 8.210 nan 0.000 0.413 114 D N 0.914 121.286 120.400 -0.047 0.000 2.117 114 D HA -0.144 4.496 4.640 0.000 0.000 0.197 114 D C 2.242 178.640 176.300 0.164 0.000 0.987 114 D CA 1.646 55.674 54.000 0.046 0.000 0.829 114 D CB -0.687 40.153 40.800 0.066 0.000 0.961 114 D HN 0.406 nan 8.370 nan 0.000 0.460 115 G N -0.416 108.537 108.800 0.255 0.000 2.408 115 G HA2 -0.305 3.656 3.960 0.000 0.000 0.217 115 G HA3 -0.305 3.656 3.960 0.000 0.000 0.217 115 G C 1.584 176.804 174.900 0.533 0.000 1.150 115 G CA 0.473 45.849 45.100 0.459 0.000 0.776 115 G HN 0.245 nan 8.290 nan 0.000 0.542 116 Y N 1.344 121.837 120.300 0.322 0.000 2.181 116 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 116 Y C 2.577 178.695 175.900 0.364 0.000 1.146 116 Y CA 1.099 59.409 58.100 0.350 0.000 1.164 116 Y CB -0.239 38.369 38.460 0.246 0.000 0.982 116 Y HN 0.190 nan 8.280 nan 0.000 0.515 117 I N -1.311 119.401 120.570 0.238 0.000 2.226 117 I HA -0.356 3.814 4.170 0.000 0.000 0.245 117 I C 2.071 178.316 176.117 0.213 0.000 1.100 117 I CA 1.662 63.048 61.300 0.144 0.000 1.374 117 I CB -0.590 37.492 38.000 0.137 0.000 1.057 117 I HN 0.209 nan 8.210 nan 0.000 0.413 118 Y N 1.911 122.267 120.300 0.094 0.000 2.274 118 Y HA -0.290 4.260 4.550 0.000 0.000 0.290 118 Y C 2.870 178.835 175.900 0.109 0.000 1.145 118 Y CA 1.997 60.108 58.100 0.018 0.000 1.203 118 Y CB -0.504 37.846 38.460 -0.182 0.000 0.984 118 Y HN 0.306 nan 8.280 nan 0.000 0.533 119 T N -4.125 110.608 114.554 0.298 0.000 2.995 119 T HA -0.196 4.154 4.350 0.000 0.000 0.269 119 T C 1.507 176.339 174.700 0.221 0.000 1.091 119 T CA 1.145 63.411 62.100 0.277 0.000 1.128 119 T CB -0.714 68.478 68.868 0.540 0.000 0.891 119 T HN 0.452 nan 8.240 nan 0.000 0.492 120 W N 2.146 123.464 121.300 0.031 0.000 2.640 120 W HA 0.156 4.816 4.660 0.000 0.000 0.268 120 W C 2.792 179.289 176.519 -0.036 0.000 1.263 120 W CA 1.050 58.393 57.345 -0.004 0.000 1.344 120 W CB -0.050 29.295 29.460 -0.191 0.000 1.093 120 W HN 0.467 nan 8.180 nan 0.000 0.603 121 T N -4.149 110.470 114.554 0.109 0.000 3.034 121 T HA 0.157 4.507 4.350 0.000 0.000 0.248 121 T C 1.597 176.215 174.700 -0.137 0.000 1.040 121 T CA 0.596 62.702 62.100 0.010 0.000 1.107 121 T CB 0.182 69.062 68.868 0.021 0.000 0.932 121 T HN -0.223 nan 8.240 nan 0.000 0.474 122 K N 0.509 120.696 120.400 -0.355 0.000 2.585 122 K HA 0.306 4.626 4.320 0.000 0.000 0.198 122 K C -0.099 176.241 176.600 -0.433 0.000 1.403 122 K CA 0.231 56.218 56.287 -0.500 0.000 1.021 122 K CB 0.254 32.188 32.500 -0.944 0.000 1.558 122 K HN 0.298 nan 8.250 nan 0.000 0.524 123 N N 1.216 119.611 118.700 -0.508 0.000 2.621 123 N HA 0.101 4.841 4.740 0.000 0.000 0.271 123 N C 0.197 175.691 175.510 -0.026 0.000 1.181 123 N CA -0.027 52.913 53.050 -0.183 0.000 0.805 123 N CB 1.397 39.872 38.487 -0.021 0.000 1.351 123 N HN -0.192 nan 8.380 nan 0.000 0.539 124 R N 2.945 123.399 120.500 -0.075 0.000 2.200 124 R HA 0.105 4.445 4.340 0.000 0.000 0.234 124 R C 0.848 177.086 176.300 -0.104 0.000 1.127 124 R CA 1.621 57.633 56.100 -0.148 0.000 0.989 124 R CB -0.010 30.122 30.300 -0.279 0.000 0.869 124 R HN 0.572 nan 8.270 nan 0.000 0.459 125 M N -0.638 118.967 119.600 0.008 0.000 2.419 125 M HA 0.082 4.562 4.480 0.000 0.000 0.252 125 M C -0.349 176.005 176.300 0.089 0.000 1.143 125 M CA -0.336 54.964 55.300 0.000 0.000 0.985 125 M CB -0.498 32.115 32.600 0.023 0.000 1.489 125 M HN 0.196 nan 8.290 nan 0.000 0.484 126 W N 1.907 123.236 121.300 0.050 0.000 2.170 126 W HA -0.017 4.643 4.660 0.000 0.000 0.342 126 W C 1.038 177.603 176.519 0.077 0.000 1.294 126 W CA 0.653 58.080 57.345 0.136 0.000 1.246 126 W CB 0.764 30.442 29.460 0.363 0.000 1.156 126 W HN 0.304 nan 8.180 nan 0.000 0.572 127 R N 2.722 122.840 120.500 -0.636 0.000 2.215 127 R HA 0.093 4.434 4.340 0.000 0.000 0.190 127 R C 0.565 176.703 176.300 -0.270 0.000 0.968 127 R CA 0.201 56.065 56.100 -0.393 0.000 1.122 127 R CB 0.167 30.194 30.300 -0.455 0.000 1.151 127 R HN 0.328 nan 8.270 nan 0.000 0.582 128 K N 0.845 120.845 120.400 -0.667 0.000 2.440 128 K HA 0.116 4.436 4.320 0.000 0.000 0.252 128 K C 0.362 177.098 176.600 0.227 0.000 1.044 128 K CA 0.184 56.375 56.287 -0.160 0.000 0.962 128 K CB 0.522 32.884 32.500 -0.229 0.000 1.269 128 K HN 0.172 nan 8.250 nan 0.000 0.505 129 T N -0.956 113.725 114.554 0.211 0.000 2.689 129 T HA 0.160 4.510 4.350 0.000 0.000 0.308 129 T C 0.763 175.634 174.700 0.284 0.000 1.021 129 T CA -0.402 61.823 62.100 0.208 0.000 0.973 129 T CB 0.468 69.369 68.868 0.056 0.000 1.113 129 T HN 0.333 nan 8.240 nan 0.000 0.522 130 R N 0.527 121.075 120.500 0.080 0.000 2.662 130 R HA 0.270 4.610 4.340 0.000 0.000 0.396 130 R C 0.520 176.661 176.300 -0.265 0.000 1.096 130 R CA -0.249 55.813 56.100 -0.064 0.000 1.081 130 R CB -0.228 30.000 30.300 -0.119 0.000 1.382 130 R HN 0.857 nan 8.270 nan 0.000 0.580 131 S N 0.162 115.560 115.700 -0.503 0.000 2.603 131 S HA 0.238 4.708 4.470 0.000 0.000 0.268 131 S C 0.695 174.911 174.600 -0.640 0.000 1.317 131 S CA -0.474 56.954 58.200 -1.285 0.000 1.012 131 S CB 1.247 63.775 63.200 -1.120 0.000 0.926 131 S HN 0.256 nan 8.310 nan 0.000 0.539 132 T N 0.621 114.822 114.554 -0.589 0.000 2.882 132 T HA 0.434 4.784 4.350 0.000 0.000 0.287 132 T C -0.485 174.156 174.700 -0.098 0.000 1.014 132 T CA -0.932 61.069 62.100 -0.165 0.000 1.049 132 T CB 0.107 68.986 68.868 0.019 0.000 1.001 132 T HN 0.675 nan 8.240 nan 0.000 0.525 133 N N 0.561 119.232 118.700 -0.049 0.000 2.296 133 N HA 0.505 5.245 4.740 0.000 0.000 0.294 133 N C -0.553 174.947 175.510 -0.018 0.000 1.033 133 N CA -0.563 52.469 53.050 -0.029 0.000 0.839 133 N CB 2.063 40.497 38.487 -0.088 0.000 1.395 133 N HN 0.992 nan 8.380 nan 0.000 0.479 134 A N 0.415 123.238 122.820 0.005 0.000 2.511 134 A HA 0.472 4.793 4.320 0.000 0.000 0.242 134 A C 1.317 178.896 177.584 -0.008 0.000 1.069 134 A CA 0.889 52.931 52.037 0.008 0.000 0.763 134 A CB -0.419 18.595 19.000 0.022 0.000 1.001 134 A HN 1.015 nan 8.150 nan 0.000 0.498 135 G N 0.385 109.181 108.800 -0.006 0.000 2.148 135 G HA2 -0.015 3.945 3.960 0.000 0.000 0.254 135 G HA3 -0.015 3.945 3.960 0.000 0.000 0.254 135 G C 0.372 175.258 174.900 -0.024 0.000 0.981 135 G CA 1.085 46.178 45.100 -0.012 0.000 0.670 135 G HN 2.160 nan 8.290 nan 0.000 0.528 136 T N -2.182 112.355 114.554 -0.029 0.000 2.830 136 T HA 0.570 4.920 4.350 0.000 0.000 0.322 136 T C 1.308 175.992 174.700 -0.028 0.000 1.501 136 T CA 1.066 63.144 62.100 -0.036 0.000 1.036 136 T CB 0.870 69.698 68.868 -0.066 0.000 1.379 136 T HN 0.924 nan 8.240 nan 0.000 0.493 137 T N -0.528 114.014 114.554 -0.020 0.000 3.081 137 T HA 0.185 4.535 4.350 0.000 0.000 0.255 137 T C 1.075 175.768 174.700 -0.011 0.000 1.113 137 T CA 0.089 62.182 62.100 -0.012 0.000 1.082 137 T CB -0.729 68.138 68.868 -0.002 0.000 0.939 137 T HN 0.583 nan 8.240 nan 0.000 0.506 138 c N 2.893 121.481 118.600 -0.020 0.000 2.653 138 c HA 0.456 5.026 4.570 0.000 0.000 0.421 138 c C 0.550 174.638 174.090 -0.003 0.000 1.334 138 c CA -1.048 55.279 56.329 -0.004 0.000 1.885 138 c CB -1.020 41.463 42.510 -0.045 0.000 2.645 138 c HN 0.478 nan 8.230 nan 0.000 0.601 139 I N 2.908 123.526 120.570 0.080 0.000 2.493 139 I HA 0.671 4.842 4.170 0.000 0.000 0.298 139 I C 0.625 176.871 176.117 0.216 0.000 0.998 139 I CA 0.692 62.038 61.300 0.076 0.000 1.137 139 I CB 0.699 38.682 38.000 -0.028 0.000 1.310 139 I HN 1.019 nan 8.210 nan 0.000 0.445 140 G N 4.154 113.023 108.800 0.114 0.000 2.675 140 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 140 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 140 G C -0.705 174.311 174.900 0.195 0.000 1.215 140 G CA -0.931 44.273 45.100 0.174 0.000 0.777 140 G HN 0.650 nan 8.290 nan 0.000 0.638 141 T N 1.066 115.716 114.554 0.159 0.000 2.887 141 T HA 0.519 4.870 4.350 0.000 0.000 0.288 141 T C -0.502 174.261 174.700 0.105 0.000 1.021 141 T CA -0.383 61.822 62.100 0.174 0.000 1.000 141 T CB 1.836 70.734 68.868 0.051 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.543 124.007 120.400 0.108 0.000 2.346 142 D HA 0.137 4.777 4.640 0.000 0.000 0.260 142 D C -1.138 175.292 176.300 0.218 0.000 1.252 142 D CA -2.099 52.004 54.000 0.171 0.000 0.895 142 D CB 1.335 42.234 40.800 0.165 0.000 1.097 142 D HN 0.106 nan 8.370 nan 0.000 0.489 143 P HA -0.144 nan 4.420 nan 0.000 0.218 143 P C 0.731 178.341 177.300 0.516 0.000 1.148 143 P CA 0.727 63.950 63.100 0.206 0.000 0.822 143 P CB 0.362 32.050 31.700 -0.020 0.000 0.784 144 N N -0.414 118.647 118.700 0.601 0.000 2.362 144 N HA 0.007 4.747 4.740 0.000 0.000 0.204 144 N C 0.869 176.636 175.510 0.430 0.000 1.166 144 N CA 0.114 53.522 53.050 0.597 0.000 0.831 144 N CB -0.245 38.518 38.487 0.460 0.000 1.008 144 N HN -0.098 nan 8.380 nan 0.000 0.472 145 R N -0.915 119.803 120.500 0.364 0.000 2.535 145 R HA 0.222 4.562 4.340 0.000 0.000 0.323 145 R C 0.358 176.851 176.300 0.322 0.000 0.979 145 R CA -0.067 56.188 56.100 0.258 0.000 1.120 145 R CB -0.260 30.112 30.300 0.119 0.000 1.306 145 R HN 0.252 nan 8.270 nan 0.000 0.540 146 N N 0.046 118.950 118.700 0.341 0.000 2.203 146 N HA 0.113 4.853 4.740 0.000 0.000 0.207 146 N C -0.640 174.816 175.510 -0.090 0.000 1.130 146 N CA -0.048 53.102 53.050 0.166 0.000 0.861 146 N CB 0.466 38.920 38.487 -0.054 0.000 1.005 146 N HN -0.110 nan 8.380 nan 0.000 0.507 147 F N 0.708 120.716 119.950 0.097 0.000 2.380 147 F HA 0.192 4.720 4.527 0.000 0.000 0.321 147 F C 1.098 176.898 175.800 0.001 0.000 1.103 147 F CA -0.750 57.195 58.000 -0.092 0.000 1.067 147 F CB 0.714 39.672 39.000 -0.069 0.000 1.265 147 F HN -0.145 nan 8.300 nan 0.000 0.517 148 D N 1.848 122.263 120.400 0.026 0.000 2.934 148 D HA 0.311 4.951 4.640 0.000 0.000 0.237 148 D C -0.835 175.654 176.300 0.315 0.000 1.158 148 D CA 0.207 54.284 54.000 0.128 0.000 0.971 148 D CB -0.448 40.391 40.800 0.064 0.000 1.123 148 D HN 0.493 nan 8.370 nan 0.000 0.467 149 A N 0.266 123.237 122.820 0.252 0.000 2.483 149 A HA 0.583 4.903 4.320 0.000 0.000 0.308 149 A C 1.073 178.405 177.584 -0.421 0.000 1.291 149 A CA -0.299 51.737 52.037 -0.001 0.000 0.774 149 A CB 0.626 19.812 19.000 0.310 0.000 1.134 149 A HN 0.301 nan 8.150 nan 0.000 0.471 150 G N 1.230 109.600 108.800 -0.716 0.000 2.390 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 150 G C 0.247 175.084 174.900 -0.106 0.000 1.002 150 G CA 0.634 45.440 45.100 -0.490 0.000 0.979 150 G HN 1.551 nan 8.290 nan 0.000 0.513 151 W N -0.854 120.362 121.300 -0.141 0.000 2.476 151 W HA 0.268 4.928 4.660 0.000 0.000 0.338 151 W C 1.288 177.777 176.519 -0.050 0.000 1.328 151 W CA 0.525 57.829 57.345 -0.067 0.000 1.300 151 W CB -0.188 29.232 29.460 -0.066 0.000 1.252 151 W HN 0.975 nan 8.180 nan 0.000 0.568 152 c N 5.057 123.145 118.600 -0.852 0.000 4.331 152 c HA -0.310 4.260 4.570 0.000 0.000 0.293 152 c C 2.055 175.875 174.090 -0.450 0.000 1.436 152 c CA 2.023 57.819 56.329 -0.887 0.000 1.993 152 c CB -2.540 38.980 42.510 -1.649 0.000 1.266 152 c HN 0.936 nan 8.230 nan 0.000 0.795 153 T N -4.344 110.063 114.554 -0.245 0.000 3.051 153 T HA 0.325 4.675 4.350 0.000 0.000 0.255 153 T C 0.598 175.253 174.700 -0.075 0.000 1.085 153 T CA 1.308 63.333 62.100 -0.126 0.000 1.109 153 T CB 0.444 69.281 68.868 -0.053 0.000 0.921 153 T HN 0.860 nan 8.240 nan 0.000 0.488 154 T N -0.894 113.621 114.554 -0.064 0.000 2.886 154 T HA 0.482 4.832 4.350 0.000 0.000 0.330 154 T C 0.379 175.056 174.700 -0.037 0.000 1.488 154 T CA 0.298 62.379 62.100 -0.032 0.000 1.054 154 T CB 0.926 69.801 68.868 0.011 0.000 1.348 154 T HN 0.871 nan 8.240 nan 0.000 0.489 155 G N 1.212 109.986 108.800 -0.043 0.000 2.258 155 G HA2 0.184 4.144 3.960 0.000 0.000 0.274 155 G HA3 0.184 4.144 3.960 0.000 0.000 0.274 155 G C 0.179 175.032 174.900 -0.077 0.000 1.021 155 G CA 0.485 45.547 45.100 -0.063 0.000 0.798 155 G HN 1.428 nan 8.290 nan 0.000 0.507 156 A N -1.513 121.255 122.820 -0.088 0.000 2.572 156 A HA 0.913 5.233 4.320 0.000 0.000 0.295 156 A C -0.192 177.336 177.584 -0.095 0.000 1.072 156 A CA 0.534 52.512 52.037 -0.099 0.000 0.691 156 A CB 1.618 20.526 19.000 -0.153 0.000 1.291 156 A HN 1.568 nan 8.150 nan 0.000 0.404 157 S N -0.607 115.063 115.700 -0.050 0.000 2.537 157 S HA 0.571 5.041 4.470 0.000 0.000 0.301 157 S C 0.999 175.647 174.600 0.079 0.000 1.092 157 S CA 0.324 58.527 58.200 0.004 0.000 1.048 157 S CB 1.121 64.343 63.200 0.036 0.000 1.053 157 S HN 1.415 nan 8.310 nan 0.000 0.501 158 T N -0.073 114.527 114.554 0.076 0.000 3.107 158 T HA 0.172 4.522 4.350 0.000 0.000 0.249 158 T C 0.134 174.966 174.700 0.220 0.000 1.096 158 T CA -0.169 62.037 62.100 0.177 0.000 1.012 158 T CB -0.214 68.688 68.868 0.057 0.000 0.977 158 T HN 0.488 nan 8.240 nan 0.000 0.527 159 D N 2.945 123.406 120.400 0.102 0.000 2.316 159 D HA 0.227 4.867 4.640 0.000 0.000 0.245 159 D C -1.425 174.683 176.300 -0.320 0.000 1.171 159 D CA -2.632 51.320 54.000 -0.079 0.000 0.856 159 D CB 2.005 42.773 40.800 -0.053 0.000 1.090 159 D HN 0.006 nan 8.370 nan 0.000 0.476 160 P HA -0.078 nan 4.420 nan 0.000 0.225 160 P C 1.082 178.117 177.300 -0.442 0.000 1.148 160 P CA 0.507 62.914 63.100 -1.155 0.000 0.779 160 P CB 0.142 31.330 31.700 -0.853 0.000 0.780 161 c N -0.820 117.635 118.600 -0.241 0.000 2.539 161 c HA 0.128 4.699 4.570 0.000 0.000 0.268 161 c C 1.010 175.054 174.090 -0.077 0.000 1.395 161 c CA -0.097 56.167 56.329 -0.109 0.000 1.757 161 c CB -1.388 41.080 42.510 -0.071 0.000 1.851 161 c HN 0.213 nan 8.230 nan 0.000 0.545 162 D N 1.101 121.457 120.400 -0.072 0.000 2.313 162 D HA 0.086 4.726 4.640 0.000 0.000 0.247 162 D C 1.014 177.290 176.300 -0.040 0.000 1.094 162 D CA -0.004 53.971 54.000 -0.040 0.000 0.925 162 D CB 0.554 41.347 40.800 -0.012 0.000 1.188 162 D HN 0.215 nan 8.370 nan 0.000 0.430 163 E N -0.071 120.079 120.200 -0.082 0.000 2.347 163 E HA -0.077 4.274 4.350 0.000 0.000 0.196 163 E C 1.201 177.751 176.600 -0.082 0.000 1.008 163 E CA 0.759 57.076 56.400 -0.138 0.000 0.852 163 E CB -0.047 29.552 29.700 -0.169 0.000 0.783 163 E HN 0.501 nan 8.360 nan 0.000 0.505 164 T N -2.271 112.266 114.554 -0.029 0.000 3.215 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.310 175.045 174.700 0.059 0.000 1.012 164 T CA -0.721 61.381 62.100 0.002 0.000 0.899 164 T CB -0.672 68.170 68.868 -0.044 0.000 1.089 164 T HN -0.071 nan 8.240 nan 0.000 0.552 165 Y N 2.401 122.675 120.300 -0.043 0.000 2.881 165 Y HA 0.123 4.673 4.550 0.000 0.000 0.335 165 Y C 1.554 177.468 175.900 0.023 0.000 1.263 165 Y CA -1.231 56.855 58.100 -0.023 0.000 1.572 165 Y CB 0.259 38.708 38.460 -0.019 0.000 1.237 165 Y HN 0.553 nan 8.280 nan 0.000 0.568 166 c N 4.337 122.654 118.600 -0.471 0.000 2.697 166 c HA 0.673 5.243 4.570 0.000 0.000 0.267 166 c C 1.042 174.968 174.090 -0.273 0.000 1.278 166 c CA 0.037 56.181 56.329 -0.309 0.000 1.708 166 c CB -1.544 40.715 42.510 -0.418 0.000 1.860 166 c HN 1.449 nan 8.230 nan 0.000 0.589 167 G N 0.970 109.098 108.800 -1.120 0.000 2.661 167 G HA2 -0.006 3.954 3.960 0.000 0.000 0.685 167 G HA3 -0.006 3.954 3.960 0.000 0.000 0.685 167 G C 0.445 175.245 174.900 -0.168 0.000 1.298 167 G CA 0.246 44.972 45.100 -0.623 0.000 0.855 167 G HN 1.228 nan 8.290 nan 0.000 0.560 168 S N -0.603 115.123 115.700 0.044 0.000 2.489 168 S HA 0.588 5.058 4.470 0.000 0.000 0.228 168 S C 1.100 175.758 174.600 0.097 0.000 0.995 168 S CA 1.745 60.036 58.200 0.152 0.000 0.934 168 S CB 0.119 63.385 63.200 0.110 0.000 0.771 168 S HN 2.510 nan 8.310 nan 0.000 0.522 169 A N 0.056 122.798 122.820 -0.130 0.000 2.586 169 A HA 0.751 5.071 4.320 0.000 0.000 0.291 169 A C -0.589 176.284 177.584 -1.186 0.000 1.062 169 A CA -0.559 51.052 52.037 -0.711 0.000 0.666 169 A CB 0.043 18.787 19.000 -0.427 0.000 1.281 169 A HN 1.024 nan 8.150 nan 0.000 0.421 170 A N 0.382 122.054 122.820 -1.913 0.000 2.540 170 A HA 0.486 4.806 4.320 0.000 0.000 0.239 170 A C 0.658 177.783 177.584 -0.765 0.000 1.061 170 A CA 1.147 52.306 52.037 -1.464 0.000 0.758 170 A CB -0.783 17.546 19.000 -1.119 0.000 0.991 170 A HN 1.468 nan 8.150 nan 0.000 0.502 171 E N 0.975 120.787 120.200 -0.648 0.000 2.722 171 E HA -0.262 4.088 4.350 0.000 0.000 0.265 171 E C 1.229 177.599 176.600 -0.383 0.000 1.081 171 E CA 0.705 56.779 56.400 -0.543 0.000 0.781 171 E CB -2.079 27.317 29.700 -0.507 0.000 1.372 171 E HN 1.062 nan 8.360 nan 0.000 0.423 172 S N -0.526 114.966 115.700 -0.346 0.000 2.419 172 S HA -0.133 4.337 4.470 0.000 0.000 0.233 172 S C 0.839 175.344 174.600 -0.159 0.000 1.016 172 S CA 0.695 58.762 58.200 -0.221 0.000 0.974 172 S CB 0.189 63.286 63.200 -0.173 0.000 0.786 172 S HN 0.198 nan 8.310 nan 0.000 0.492 173 E N 1.628 121.715 120.200 -0.189 0.000 2.313 173 E HA 0.286 4.636 4.350 0.000 0.000 0.276 173 E C 0.542 177.059 176.600 -0.138 0.000 1.031 173 E CA -0.225 56.093 56.400 -0.137 0.000 0.857 173 E CB 0.927 30.538 29.700 -0.148 0.000 1.040 173 E HN 0.375 nan 8.360 nan 0.000 0.408 174 K N 1.843 122.209 120.400 -0.057 0.000 2.097 174 K HA -0.188 4.132 4.320 0.000 0.000 0.206 174 K C 1.416 177.959 176.600 -0.094 0.000 1.049 174 K CA 1.378 57.632 56.287 -0.056 0.000 0.933 174 K CB 0.156 32.658 32.500 0.003 0.000 0.717 174 K HN 0.333 nan 8.250 nan 0.000 0.442 175 E N -0.210 119.929 120.200 -0.102 0.000 2.072 175 E HA -0.145 4.205 4.350 0.000 0.000 0.191 175 E C 2.098 178.597 176.600 -0.168 0.000 0.985 175 E CA 1.922 58.248 56.400 -0.125 0.000 0.801 175 E CB -0.351 29.266 29.700 -0.138 0.000 0.750 175 E HN 0.441 nan 8.360 nan 0.000 0.452 176 T N -0.687 113.704 114.554 -0.272 0.000 2.857 176 T HA -0.097 4.253 4.350 0.000 0.000 0.266 176 T C 1.880 176.302 174.700 -0.464 0.000 1.048 176 T CA 1.221 63.041 62.100 -0.467 0.000 1.139 176 T CB -0.148 68.185 68.868 -0.892 0.000 0.874 176 T HN -0.054 nan 8.240 nan 0.000 0.455 177 K N 2.533 122.714 120.400 -0.364 0.000 2.063 177 K HA 0.121 4.441 4.320 0.000 0.000 0.208 177 K C 2.396 178.905 176.600 -0.152 0.000 1.048 177 K CA 1.610 57.732 56.287 -0.275 0.000 0.928 177 K CB -1.117 31.259 32.500 -0.206 0.000 0.713 177 K HN 0.414 nan 8.250 nan 0.000 0.442 178 A N 0.812 123.574 122.820 -0.097 0.000 1.877 178 A HA -0.119 4.201 4.320 0.000 0.000 0.216 178 A C 2.314 179.934 177.584 0.061 0.000 1.186 178 A CA 1.691 53.722 52.037 -0.010 0.000 0.620 178 A CB -0.783 18.210 19.000 -0.011 0.000 0.822 178 A HN 0.427 nan 8.150 nan 0.000 0.443 179 L N -0.820 120.438 121.223 0.058 0.000 2.056 179 L HA -0.075 4.266 4.340 0.000 0.000 0.207 179 L C 2.764 179.713 176.870 0.132 0.000 1.078 179 L CA 1.563 56.503 54.840 0.166 0.000 0.749 179 L CB -0.333 41.891 42.059 0.275 0.000 0.901 179 L HN 0.361 nan 8.230 nan 0.000 0.433 180 A N -0.577 122.226 122.820 -0.029 0.000 1.930 180 A HA -0.225 4.095 4.320 0.000 0.000 0.217 180 A C 1.889 179.514 177.584 0.068 0.000 1.175 180 A CA 1.838 53.762 52.037 -0.188 0.000 0.627 180 A CB -0.685 17.937 19.000 -0.630 0.000 0.815 180 A HN 0.497 nan 8.150 nan 0.000 0.443 181 D N -1.060 119.357 120.400 0.029 0.000 2.117 181 D HA -0.140 4.501 4.640 0.000 0.000 0.197 181 D C 1.596 177.948 176.300 0.087 0.000 0.987 181 D CA 1.273 55.306 54.000 0.055 0.000 0.829 181 D CB -0.413 40.407 40.800 0.033 0.000 0.961 181 D HN 0.483 nan 8.370 nan 0.000 0.460 182 F N 1.125 121.085 119.950 0.017 0.000 2.113 182 F HA -0.085 4.443 4.527 0.000 0.000 0.297 182 F C 2.179 177.969 175.800 -0.017 0.000 1.103 182 F CA 1.118 59.122 58.000 0.007 0.000 1.248 182 F CB -0.144 38.879 39.000 0.038 0.000 0.999 182 F HN -0.124 nan 8.300 nan 0.000 0.475 183 I N 0.049 120.680 120.570 0.103 0.000 2.252 183 I HA -0.263 3.907 4.170 0.000 0.000 0.245 183 I C 2.482 178.574 176.117 -0.042 0.000 1.102 183 I CA 1.190 62.488 61.300 -0.003 0.000 1.385 183 I CB -0.542 37.518 38.000 0.100 0.000 1.064 183 I HN 0.099 nan 8.210 nan 0.000 0.414 184 R N 0.751 121.303 120.500 0.086 0.000 2.120 184 R HA -0.132 4.208 4.340 0.000 0.000 0.234 184 R C 1.817 178.076 176.300 -0.069 0.000 1.123 184 R CA 1.204 57.326 56.100 0.037 0.000 0.975 184 R CB -0.321 30.055 30.300 0.127 0.000 0.866 184 R HN 0.424 nan 8.270 nan 0.000 0.446 185 N N 0.460 119.076 118.700 -0.139 0.000 2.457 185 N HA -0.039 4.701 4.740 0.000 0.000 0.180 185 N C -0.228 175.138 175.510 -0.241 0.000 1.050 185 N CA 0.680 53.621 53.050 -0.182 0.000 0.906 185 N CB 0.128 38.489 38.487 -0.209 0.000 0.968 185 N HN 0.171 nan 8.380 nan 0.000 0.445 186 N N 0.418 118.930 118.700 -0.313 0.000 2.626 186 N HA 0.029 4.769 4.740 0.000 0.000 0.249 186 N C 0.446 175.883 175.510 -0.122 0.000 1.021 186 N CA 0.085 52.976 53.050 -0.266 0.000 0.886 186 N CB 1.599 39.787 38.487 -0.498 0.000 1.149 186 N HN 0.011 nan 8.380 nan 0.000 0.517 187 S N 1.053 116.733 115.700 -0.034 0.000 2.394 187 S HA -0.376 4.094 4.470 0.000 0.000 0.273 187 S C 1.660 176.271 174.600 0.018 0.000 1.383 187 S CA 2.443 60.635 58.200 -0.013 0.000 1.557 187 S CB -1.233 61.960 63.200 -0.012 0.000 2.068 187 S HN 0.636 nan 8.310 nan 0.000 0.740 188 S N 1.355 117.080 115.700 0.042 0.000 2.456 188 S HA 0.406 4.876 4.470 0.000 0.000 0.224 188 S C 0.757 175.433 174.600 0.127 0.000 1.035 188 S CA 0.154 58.407 58.200 0.088 0.000 0.940 188 S CB -0.507 62.771 63.200 0.130 0.000 0.799 188 S HN 0.672 nan 8.310 nan 0.000 0.508 189 I N 2.821 123.476 120.570 0.141 0.000 2.436 189 I HA 0.182 4.352 4.170 0.000 0.000 0.289 189 I C 0.887 177.097 176.117 0.155 0.000 1.083 189 I CA -0.331 61.090 61.300 0.203 0.000 1.372 189 I CB 0.876 39.015 38.000 0.230 0.000 1.408 189 I HN 0.114 nan 8.210 nan 0.000 0.516 190 K N 5.089 125.600 120.400 0.185 0.000 2.360 190 K HA 0.434 4.755 4.320 0.000 0.000 0.196 190 K C 0.060 176.837 176.600 0.295 0.000 1.049 190 K CA 0.151 56.556 56.287 0.197 0.000 1.049 190 K CB 1.012 33.620 32.500 0.179 0.000 0.881 190 K HN 0.645 nan 8.250 nan 0.000 0.542 191 A N 0.562 123.566 122.820 0.307 0.000 2.549 191 A HA 0.590 4.911 4.320 0.000 0.000 0.297 191 A C -2.073 175.770 177.584 0.431 0.000 1.061 191 A CA -0.659 51.604 52.037 0.377 0.000 0.690 191 A CB 1.221 20.441 19.000 0.367 0.000 1.287 191 A HN 0.129 nan 8.150 nan 0.000 0.402 192 Y N 1.778 122.256 120.300 0.297 0.000 2.361 192 Y HA 0.716 5.267 4.550 0.000 0.000 0.337 192 Y C -1.558 174.555 175.900 0.355 0.000 0.965 192 Y CA -0.997 57.299 58.100 0.327 0.000 1.091 192 Y CB 1.424 40.013 38.460 0.215 0.000 1.182 192 Y HN 0.600 nan 8.280 nan 0.000 0.450 193 L N 6.187 127.278 121.223 -0.220 0.000 2.376 193 L HA 0.533 4.873 4.340 0.000 0.000 0.275 193 L C -0.445 176.222 176.870 -0.338 0.000 0.987 193 L CA -0.785 53.999 54.840 -0.093 0.000 0.828 193 L CB 2.189 44.281 42.059 0.054 0.000 1.249 193 L HN 0.645 nan 8.230 nan 0.000 0.409 194 T N 4.372 118.816 114.554 -0.184 0.000 2.809 194 T HA 0.589 4.939 4.350 0.000 0.000 0.284 194 T C -0.538 174.260 174.700 0.163 0.000 0.992 194 T CA -0.460 61.573 62.100 -0.111 0.000 0.957 194 T CB 0.591 69.362 68.868 -0.162 0.000 0.942 194 T HN 0.236 nan 8.240 nan 0.000 0.439 195 I N 6.180 126.811 120.570 0.102 0.000 2.336 195 I HA 0.460 4.630 4.170 0.000 0.000 0.292 195 I C 0.644 176.830 176.117 0.116 0.000 0.991 195 I CA -0.501 60.893 61.300 0.158 0.000 1.227 195 I CB 0.827 38.886 38.000 0.098 0.000 1.366 195 I HN 0.709 nan 8.210 nan 0.000 0.466 196 H N 3.194 122.375 119.070 0.185 0.000 2.931 196 H HA 0.687 5.244 4.556 0.000 0.000 0.331 196 H C -0.486 175.006 175.328 0.273 0.000 1.273 196 H CA -0.596 55.594 56.048 0.236 0.000 1.171 196 H CB 2.619 32.509 29.762 0.213 0.000 1.898 196 H HN 0.636 nan 8.280 nan 0.000 0.562 197 S N -0.108 115.882 115.700 0.484 0.000 2.596 197 S HA 0.515 4.985 4.470 0.000 0.000 0.270 197 S C -1.448 173.412 174.600 0.433 0.000 1.155 197 S CA -0.867 57.582 58.200 0.416 0.000 0.827 197 S CB 1.810 65.279 63.200 0.448 0.000 1.130 197 S HN 0.612 nan 8.310 nan 0.000 0.467 198 Y N -1.424 118.952 120.300 0.126 0.000 2.675 198 Y HA 0.932 5.482 4.550 0.000 0.000 0.328 198 Y C 0.992 176.856 175.900 -0.060 0.000 1.092 198 Y CA -0.738 57.363 58.100 0.002 0.000 1.190 198 Y CB 1.126 39.514 38.460 -0.120 0.000 1.350 198 Y HN 0.810 nan 8.280 nan 0.000 0.525 199 S N -1.892 113.812 115.700 0.006 0.000 4.452 199 S HA -0.133 4.337 4.470 0.000 0.000 0.076 199 S C -0.594 173.863 174.600 -0.239 0.000 0.859 199 S CA 0.184 58.308 58.200 -0.126 0.000 0.979 199 S CB -1.027 62.024 63.200 -0.248 0.000 0.500 199 S HN 0.818 nan 8.310 nan 0.000 0.778 200 Q N 0.291 119.847 119.800 -0.406 0.000 2.455 200 Q HA -0.140 4.200 4.340 0.000 0.000 0.343 200 Q C -0.700 174.714 176.000 -0.976 0.000 1.458 200 Q CA 1.200 56.316 55.803 -1.145 0.000 0.923 200 Q CB -1.235 26.980 28.738 -0.871 0.000 1.149 200 Q HN 0.639 nan 8.270 nan 0.000 0.357 201 M N 0.935 120.240 119.600 -0.491 0.000 2.531 201 M HA 0.607 5.087 4.480 0.000 0.000 0.286 201 M C -0.669 175.664 176.300 0.055 0.000 1.232 201 M CA -0.752 54.488 55.300 -0.100 0.000 0.877 201 M CB 2.221 34.731 32.600 -0.150 0.000 1.726 201 M HN 0.155 nan 8.290 nan 0.000 0.463 202 I N 3.648 124.233 120.570 0.025 0.000 2.382 202 I HA 0.407 4.577 4.170 0.000 0.000 0.286 202 I C -1.160 174.951 176.117 -0.009 0.000 1.002 202 I CA -0.834 60.343 61.300 -0.206 0.000 1.135 202 I CB 1.281 39.014 38.000 -0.446 0.000 1.288 202 I HN 0.340 nan 8.210 nan 0.000 0.448 203 L N 7.041 128.256 121.223 -0.014 0.000 2.330 203 L HA 0.579 4.919 4.340 0.000 0.000 0.271 203 L C -0.385 176.564 176.870 0.131 0.000 1.013 203 L CA -0.781 54.041 54.840 -0.030 0.000 0.816 203 L CB 1.256 43.222 42.059 -0.155 0.000 1.287 203 L HN 0.518 nan 8.230 nan 0.000 0.435 204 Y N -0.341 119.933 120.300 -0.043 0.000 2.669 204 Y HA 0.802 5.352 4.550 0.000 0.000 0.335 204 Y C -2.843 172.871 175.900 -0.309 0.000 1.116 204 Y CA -3.182 54.794 58.100 -0.208 0.000 1.081 204 Y CB 0.211 38.484 38.460 -0.311 0.000 1.297 204 Y HN 0.343 nan 8.280 nan 0.000 0.484 205 P HA 0.098 nan 4.420 nan 0.000 0.270 205 P C -1.469 175.524 177.300 -0.512 0.000 1.223 205 P CA 0.452 63.189 63.100 -0.605 0.000 0.785 205 P CB 0.273 31.223 31.700 -1.250 0.000 0.923 206 Y N -0.430 119.667 120.300 -0.338 0.000 2.457 206 Y HA 0.297 4.847 4.550 0.000 0.000 0.333 206 Y C 1.665 177.355 175.900 -0.350 0.000 1.119 206 Y CA 0.229 58.099 58.100 -0.384 0.000 1.143 206 Y CB 1.629 39.753 38.460 -0.560 0.000 1.230 206 Y HN 0.252 nan 8.280 nan 0.000 0.469 207 S N 0.074 115.723 115.700 -0.085 0.000 2.497 207 S HA -0.080 4.390 4.470 0.000 0.000 0.221 207 S C 1.334 175.901 174.600 -0.054 0.000 1.037 207 S CA 0.095 58.239 58.200 -0.094 0.000 0.920 207 S CB -0.117 63.076 63.200 -0.012 0.000 0.800 207 S HN 0.784 nan 8.310 nan 0.000 0.505 208 Y N 1.419 121.735 120.300 0.026 0.000 2.561 208 Y HA 0.411 4.961 4.550 0.000 0.000 0.291 208 Y C 0.306 176.162 175.900 -0.074 0.000 1.141 208 Y CA -0.080 58.016 58.100 -0.006 0.000 1.303 208 Y CB -0.045 38.449 38.460 0.057 0.000 1.015 208 Y HN 0.038 nan 8.280 nan 0.000 0.547 209 D N -1.572 118.625 120.400 -0.338 0.000 2.609 209 D HA 0.096 4.736 4.640 0.000 0.000 0.239 209 D C -0.817 175.305 176.300 -0.298 0.000 1.229 209 D CA -0.724 53.114 54.000 -0.271 0.000 0.808 209 D CB 1.079 41.666 40.800 -0.356 0.000 1.448 209 D HN 0.016 nan 8.370 nan 0.000 0.433 210 Y N 0.879 121.122 120.300 -0.095 0.000 2.546 210 Y HA 0.003 4.553 4.550 0.000 0.000 0.287 210 Y C 1.227 177.088 175.900 -0.064 0.000 1.158 210 Y CA 0.191 58.251 58.100 -0.067 0.000 1.307 210 Y CB 0.246 38.680 38.460 -0.044 0.000 1.036 210 Y HN 0.183 nan 8.280 nan 0.000 0.532 211 K N 1.040 121.447 120.400 0.012 0.000 2.440 211 K HA 0.141 4.461 4.320 0.000 0.000 0.270 211 K C -0.718 175.923 176.600 0.069 0.000 0.980 211 K CA 0.024 56.309 56.287 -0.003 0.000 0.953 211 K CB 0.582 33.018 32.500 -0.107 0.000 0.925 211 K HN 0.129 nan 8.250 nan 0.000 0.497 212 L N 2.864 124.147 121.223 0.101 0.000 2.322 212 L HA 0.413 4.753 4.340 0.000 0.000 0.279 212 L C -1.862 175.111 176.870 0.171 0.000 1.036 212 L CA -2.682 52.235 54.840 0.128 0.000 0.807 212 L CB 1.427 43.538 42.059 0.087 0.000 1.226 212 L HN 0.717 nan 8.230 nan 0.000 0.433 213 P HA -0.015 nan 4.420 nan 0.000 0.269 213 P C 0.260 177.607 177.300 0.079 0.000 1.215 213 P CA -0.253 62.862 63.100 0.025 0.000 0.780 213 P CB 0.692 32.081 31.700 -0.519 0.000 0.898 214 E N 3.204 123.493 120.200 0.148 0.000 2.118 214 E HA -0.244 4.107 4.350 0.000 0.000 0.195 214 E C 0.514 177.147 176.600 0.056 0.000 0.992 214 E CA 1.880 58.339 56.400 0.098 0.000 0.804 214 E CB -0.704 29.055 29.700 0.097 0.000 0.741 214 E HN 0.721 nan 8.360 nan 0.000 0.458 215 N N 0.208 118.931 118.700 0.039 0.000 2.378 215 N HA 0.004 4.744 4.740 0.000 0.000 0.243 215 N C 1.134 176.596 175.510 -0.080 0.000 1.137 215 N CA 0.110 53.152 53.050 -0.014 0.000 0.862 215 N CB -0.026 38.440 38.487 -0.035 0.000 1.116 215 N HN 0.004 nan 8.380 nan 0.000 0.499 216 N N 1.989 120.662 118.700 -0.044 0.000 2.060 216 N HA -0.269 4.471 4.740 0.000 0.000 0.195 216 N C 1.793 177.272 175.510 -0.051 0.000 1.028 216 N CA 2.099 55.134 53.050 -0.024 0.000 0.861 216 N CB -0.263 38.274 38.487 0.083 0.000 1.029 216 N HN 0.472 nan 8.380 nan 0.000 0.428 217 A N 0.257 123.074 122.820 -0.005 0.000 1.902 217 A HA -0.170 4.150 4.320 0.000 0.000 0.217 217 A C 2.182 179.747 177.584 -0.032 0.000 1.181 217 A CA 1.736 53.779 52.037 0.008 0.000 0.623 217 A CB -0.886 18.132 19.000 0.030 0.000 0.818 217 A HN 0.620 nan 8.150 nan 0.000 0.443 218 E N -0.103 120.073 120.200 -0.040 0.000 2.077 218 E HA -0.164 4.186 4.350 0.000 0.000 0.193 218 E C 1.953 178.471 176.600 -0.136 0.000 0.989 218 E CA 1.160 57.539 56.400 -0.036 0.000 0.800 218 E CB -0.200 29.523 29.700 0.038 0.000 0.746 218 E HN 0.640 nan 8.360 nan 0.000 0.452 219 L N 1.093 122.160 121.223 -0.260 0.000 2.093 219 L HA -0.171 4.170 4.340 0.000 0.000 0.208 219 L C 2.707 179.309 176.870 -0.446 0.000 1.085 219 L CA 0.953 55.522 54.840 -0.452 0.000 0.755 219 L CB -0.644 40.792 42.059 -1.037 0.000 0.904 219 L HN 0.280 nan 8.230 nan 0.000 0.435 220 N N 0.428 118.926 118.700 -0.336 0.000 2.142 220 N HA -0.186 4.554 4.740 0.000 0.000 0.186 220 N C 1.559 177.010 175.510 -0.098 0.000 1.023 220 N CA 1.294 54.345 53.050 0.002 0.000 0.852 220 N CB 0.004 38.606 38.487 0.192 0.000 0.998 220 N HN 0.323 nan 8.380 nan 0.000 0.424 221 N N 1.279 119.917 118.700 -0.104 0.000 2.120 221 N HA -0.139 4.602 4.740 0.000 0.000 0.188 221 N C 1.710 177.094 175.510 -0.210 0.000 1.024 221 N CA 0.475 53.454 53.050 -0.119 0.000 0.852 221 N CB -0.552 37.902 38.487 -0.054 0.000 1.003 221 N HN 0.268 nan 8.380 nan 0.000 0.424 222 L N 0.899 121.966 121.223 -0.259 0.000 2.056 222 L HA 0.078 4.418 4.340 0.000 0.000 0.207 222 L C 2.004 178.661 176.870 -0.354 0.000 1.078 222 L CA 1.457 56.100 54.840 -0.328 0.000 0.749 222 L CB -1.018 40.784 42.059 -0.428 0.000 0.901 222 L HN 0.108 nan 8.230 nan 0.000 0.433 223 A N -0.389 122.198 122.820 -0.388 0.000 1.898 223 A HA -0.234 4.086 4.320 0.000 0.000 0.216 223 A C 2.444 179.559 177.584 -0.780 0.000 1.181 223 A CA 1.798 53.514 52.037 -0.535 0.000 0.620 223 A CB -0.648 18.183 19.000 -0.282 0.000 0.819 223 A HN 0.514 nan 8.150 nan 0.000 0.442 224 K N -0.115 119.700 120.400 -0.974 0.000 2.032 224 K HA -0.163 4.157 4.320 0.000 0.000 0.209 224 K C 2.094 178.397 176.600 -0.496 0.000 1.048 224 K CA 1.515 57.253 56.287 -0.916 0.000 0.927 224 K CB -0.353 31.841 32.500 -0.509 0.000 0.712 224 K HN 0.355 nan 8.250 nan 0.000 0.441 225 A N 0.838 123.399 122.820 -0.431 0.000 1.930 225 A HA -0.006 4.314 4.320 0.000 0.000 0.217 225 A C 2.300 179.429 177.584 -0.759 0.000 1.175 225 A CA 1.598 53.343 52.037 -0.487 0.000 0.627 225 A CB -0.622 18.165 19.000 -0.354 0.000 0.815 225 A HN 0.503 nan 8.150 nan 0.000 0.443 226 A N 0.096 122.520 122.820 -0.660 0.000 1.902 226 A HA -0.018 4.302 4.320 0.000 0.000 0.217 226 A C 2.311 179.643 177.584 -0.419 0.000 1.181 226 A CA 2.159 53.866 52.037 -0.551 0.000 0.623 226 A CB -1.214 17.572 19.000 -0.357 0.000 0.818 226 A HN 1.134 nan 8.150 nan 0.000 0.443 227 V N -1.574 118.115 119.914 -0.375 0.000 2.515 227 V HA -0.170 3.950 4.120 0.000 0.000 0.250 227 V C 2.204 178.180 176.094 -0.197 0.000 1.058 227 V CA 2.276 64.420 62.300 -0.260 0.000 1.064 227 V CB -0.798 30.973 31.823 -0.087 0.000 0.675 227 V HN 0.537 nan 8.190 nan 0.000 0.461 228 K N 0.303 120.569 120.400 -0.223 0.000 2.057 228 K HA -0.210 4.110 4.320 0.000 0.000 0.206 228 K C 2.154 178.646 176.600 -0.180 0.000 1.050 228 K CA 1.913 58.100 56.287 -0.167 0.000 0.935 228 K CB -0.374 32.023 32.500 -0.171 0.000 0.715 228 K HN 0.512 nan 8.250 nan 0.000 0.439 229 E N 1.343 121.381 120.200 -0.269 0.000 2.058 229 E HA -0.189 4.161 4.350 0.000 0.000 0.194 229 E C 2.113 178.624 176.600 -0.149 0.000 0.997 229 E CA 0.946 57.221 56.400 -0.207 0.000 0.801 229 E CB -0.363 29.180 29.700 -0.262 0.000 0.746 229 E HN 0.395 nan 8.360 nan 0.000 0.450 230 L N 0.185 121.299 121.223 -0.181 0.000 2.131 230 L HA -0.127 4.213 4.340 0.000 0.000 0.210 230 L C 2.124 178.931 176.870 -0.106 0.000 1.092 230 L CA 1.563 56.304 54.840 -0.165 0.000 0.759 230 L CB -0.170 41.706 42.059 -0.305 0.000 0.903 230 L HN 0.037 nan 8.230 nan 0.000 0.435 231 A N -0.811 121.958 122.820 -0.085 0.000 2.119 231 A HA -0.123 4.197 4.320 0.000 0.000 0.216 231 A C 2.237 179.796 177.584 -0.042 0.000 1.152 231 A CA 1.315 53.336 52.037 -0.026 0.000 0.708 231 A CB -0.925 18.073 19.000 -0.004 0.000 0.805 231 A HN 0.621 nan 8.150 nan 0.000 0.460 232 T N -2.398 112.111 114.554 -0.075 0.000 2.929 232 T HA -0.091 4.259 4.350 0.000 0.000 0.271 232 T C 1.599 176.221 174.700 -0.130 0.000 1.085 232 T CA 1.459 63.511 62.100 -0.081 0.000 1.125 232 T CB -0.247 68.574 68.868 -0.078 0.000 0.874 232 T HN 0.149 nan 8.240 nan 0.000 0.494 233 L N -0.686 120.412 121.223 -0.207 0.000 2.121 233 L HA 0.311 4.651 4.340 0.000 0.000 0.200 233 L C 1.227 177.760 176.870 -0.562 0.000 1.077 233 L CA 1.415 55.969 54.840 -0.477 0.000 0.766 233 L CB -0.215 41.457 42.059 -0.645 0.000 0.931 233 L HN 0.276 nan 8.230 nan 0.000 0.452 234 Y N -1.289 119.022 120.300 0.017 0.000 2.626 234 Y HA 0.491 5.041 4.550 0.000 0.000 0.248 234 Y C 1.447 177.363 175.900 0.027 0.000 1.147 234 Y CA -0.255 57.858 58.100 0.023 0.000 1.219 234 Y CB 0.232 38.707 38.460 0.025 0.000 1.279 234 Y HN 0.162 nan 8.280 nan 0.000 0.541 235 G N 0.493 109.363 108.800 0.117 0.000 2.143 235 G HA2 -0.291 3.670 3.960 0.000 0.000 0.249 235 G HA3 -0.291 3.670 3.960 0.000 0.000 0.249 235 G C 0.242 175.206 174.900 0.108 0.000 0.981 235 G CA 0.395 45.548 45.100 0.089 0.000 0.665 235 G HN 0.238 nan 8.290 nan 0.000 0.528 236 T N 1.423 116.066 114.554 0.147 0.000 2.902 236 T HA 0.384 4.734 4.350 0.000 0.000 0.301 236 T C 0.530 175.350 174.700 0.200 0.000 1.012 236 T CA 0.473 62.681 62.100 0.179 0.000 1.151 236 T CB 0.893 69.907 68.868 0.242 0.000 0.946 236 T HN 0.366 nan 8.240 nan 0.000 0.542 237 K N 2.918 123.428 120.400 0.183 0.000 2.240 237 K HA 0.373 4.694 4.320 0.000 0.000 0.271 237 K C -1.055 175.685 176.600 0.234 0.000 1.018 237 K CA -0.566 55.827 56.287 0.176 0.000 0.874 237 K CB 0.943 33.496 32.500 0.088 0.000 1.098 237 K HN 0.477 nan 8.250 nan 0.000 0.458 238 Y N 0.709 121.025 120.300 0.027 0.000 2.457 238 Y HA 0.234 4.784 4.550 0.000 0.000 0.333 238 Y C 0.978 176.906 175.900 0.047 0.000 1.119 238 Y CA -0.660 57.456 58.100 0.027 0.000 1.143 238 Y CB 1.840 40.311 38.460 0.017 0.000 1.230 238 Y HN 0.621 nan 8.280 nan 0.000 0.469 239 T N -0.463 114.151 114.554 0.101 0.000 2.919 239 T HA 0.812 5.162 4.350 0.000 0.000 0.282 239 T C -1.299 173.451 174.700 0.082 0.000 1.020 239 T CA -0.656 61.446 62.100 0.002 0.000 0.994 239 T CB 1.846 70.627 68.868 -0.145 0.000 1.180 239 T HN 0.588 nan 8.240 nan 0.000 0.566 240 Y N -2.916 117.362 120.300 -0.035 0.000 2.677 240 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 240 Y C -0.364 175.509 175.900 -0.046 0.000 1.196 240 Y CA -0.780 57.301 58.100 -0.033 0.000 1.059 240 Y CB 0.934 39.398 38.460 0.007 0.000 1.315 240 Y HN 1.274 nan 8.280 nan 0.000 0.455 241 G N 0.073 108.912 108.800 0.065 0.000 2.341 241 G HA2 0.384 4.345 3.960 0.000 0.000 0.293 241 G HA3 0.384 4.345 3.960 0.000 0.000 0.293 241 G C -3.584 170.840 174.900 -0.793 0.000 1.298 241 G CA -1.003 43.988 45.100 -0.182 0.000 0.868 241 G HN 0.528 nan 8.290 nan 0.000 0.540 242 P HA 0.214 nan 4.420 nan 0.000 0.271 242 P C 1.216 178.224 177.300 -0.488 0.000 1.216 242 P CA 0.775 63.352 63.100 -0.872 0.000 0.771 242 P CB 1.100 32.513 31.700 -0.478 0.000 0.864 243 G N 3.302 111.847 108.800 -0.425 0.000 2.440 243 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 243 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 243 G C 1.579 176.312 174.900 -0.279 0.000 1.154 243 G CA 0.954 45.863 45.100 -0.319 0.000 0.767 243 G HN 0.570 nan 8.290 nan 0.000 0.552 244 A N 0.661 123.312 122.820 -0.282 0.000 1.877 244 A HA -0.042 4.278 4.320 0.000 0.000 0.216 244 A C 2.642 180.103 177.584 -0.204 0.000 1.186 244 A CA 2.865 54.691 52.037 -0.351 0.000 0.620 244 A CB -0.977 17.624 19.000 -0.665 0.000 0.822 244 A HN 0.562 nan 8.150 nan 0.000 0.443 245 T N -4.525 109.971 114.554 -0.097 0.000 3.054 245 T HA 0.007 4.357 4.350 0.000 0.000 0.259 245 T C 1.628 176.291 174.700 -0.062 0.000 1.092 245 T CA 1.559 63.684 62.100 0.042 0.000 1.121 245 T CB -0.332 68.582 68.868 0.076 0.000 0.912 245 T HN 0.279 nan 8.240 nan 0.000 0.489 246 T N 0.994 115.454 114.554 -0.156 0.000 2.937 246 T HA 0.384 4.734 4.350 0.000 0.000 0.260 246 T C 1.593 176.166 174.700 -0.212 0.000 1.051 246 T CA 0.695 62.681 62.100 -0.191 0.000 1.141 246 T CB 0.018 68.739 68.868 -0.244 0.000 0.879 246 T HN 0.432 nan 8.240 nan 0.000 0.459 247 I N -1.035 119.367 120.570 -0.279 0.000 3.669 247 I HA 0.285 4.455 4.170 0.000 0.000 0.255 247 I C -1.291 174.630 176.117 -0.327 0.000 1.144 247 I CA -0.374 60.685 61.300 -0.403 0.000 1.447 247 I CB 1.349 38.945 38.000 -0.674 0.000 1.622 247 I HN 0.231 nan 8.210 nan 0.000 0.435 248 Y N -0.198 120.046 120.300 -0.093 0.000 2.687 248 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 248 Y C -3.161 172.669 175.900 -0.116 0.000 1.189 248 Y CA -3.149 54.904 58.100 -0.077 0.000 1.097 248 Y CB -0.758 37.669 38.460 -0.056 0.000 1.342 248 Y HN -0.123 nan 8.280 nan 0.000 0.461 249 P HA 0.528 nan 4.420 nan 0.000 0.276 249 P C -0.898 176.449 177.300 0.078 0.000 1.230 249 P CA 0.283 63.361 63.100 -0.036 0.000 0.776 249 P CB 1.393 33.020 31.700 -0.121 0.000 0.888 250 A N 2.007 124.871 122.820 0.073 0.000 2.530 250 A HA 0.631 4.952 4.320 0.000 0.000 0.297 250 A C -0.732 176.928 177.584 0.127 0.000 1.059 250 A CA -0.540 51.554 52.037 0.096 0.000 0.782 250 A CB 0.989 20.094 19.000 0.174 0.000 1.301 250 A HN 0.580 nan 8.150 nan 0.000 0.394 251 A N 0.684 123.566 122.820 0.103 0.000 2.252 251 A HA 0.817 5.137 4.320 0.000 0.000 0.305 251 A C 1.402 179.085 177.584 0.165 0.000 1.097 251 A CA 0.265 52.393 52.037 0.151 0.000 0.849 251 A CB 0.235 19.260 19.000 0.042 0.000 1.142 251 A HN 2.861 nan 8.150 nan 0.000 0.499 252 G N -1.054 107.883 108.800 0.229 0.000 2.143 252 G HA2 0.049 4.009 3.960 0.000 0.000 0.249 252 G HA3 0.049 4.009 3.960 0.000 0.000 0.249 252 G C 0.744 175.889 174.900 0.408 0.000 0.981 252 G CA 0.608 45.915 45.100 0.345 0.000 0.665 252 G HN 1.824 nan 8.290 nan 0.000 0.528 253 G N -0.175 108.816 108.800 0.318 0.000 2.476 253 G HA2 0.595 4.555 3.960 0.000 0.000 0.269 253 G HA3 0.595 4.555 3.960 0.000 0.000 0.269 253 G C 1.163 176.112 174.900 0.082 0.000 1.195 253 G CA 0.871 46.102 45.100 0.218 0.000 0.843 253 G HN 1.207 nan 8.290 nan 0.000 0.545 254 S N 0.371 115.918 115.700 -0.254 0.000 2.428 254 S HA -0.136 4.334 4.470 0.000 0.000 0.230 254 S C 1.714 176.206 174.600 -0.179 0.000 1.014 254 S CA 1.492 59.319 58.200 -0.621 0.000 0.957 254 S CB -0.150 62.516 63.200 -0.890 0.000 0.784 254 S HN 0.678 nan 8.310 nan 0.000 0.499 255 D N 2.163 122.589 120.400 0.043 0.000 2.117 255 D HA -0.157 4.483 4.640 0.000 0.000 0.197 255 D C 1.178 177.536 176.300 0.096 0.000 0.987 255 D CA 1.446 55.543 54.000 0.162 0.000 0.829 255 D CB -0.909 39.978 40.800 0.146 0.000 0.961 255 D HN 0.278 nan 8.370 nan 0.000 0.460 256 D N -0.328 120.160 120.400 0.147 0.000 2.117 256 D HA -0.104 4.536 4.640 0.000 0.000 0.198 256 D C 1.699 178.204 176.300 0.341 0.000 0.982 256 D CA 0.670 54.831 54.000 0.268 0.000 0.828 256 D CB -0.703 40.418 40.800 0.535 0.000 0.967 256 D HN 0.397 nan 8.370 nan 0.000 0.464 257 W N 2.012 123.381 121.300 0.114 0.000 2.355 257 W HA -0.112 4.548 4.660 0.000 0.000 0.309 257 W C 2.337 178.845 176.519 -0.018 0.000 1.206 257 W CA 2.294 59.686 57.345 0.078 0.000 1.284 257 W CB -0.367 29.135 29.460 0.070 0.000 1.145 257 W HN -0.046 nan 8.180 nan 0.000 0.502 258 A N -0.722 121.959 122.820 -0.232 0.000 1.933 258 A HA -0.243 4.077 4.320 0.000 0.000 0.218 258 A C 1.882 179.255 177.584 -0.352 0.000 1.175 258 A CA 1.687 53.410 52.037 -0.524 0.000 0.628 258 A CB -1.586 17.081 19.000 -0.555 0.000 0.814 258 A HN 0.577 nan 8.150 nan 0.000 0.444 259 Y N 0.977 121.127 120.300 -0.250 0.000 2.145 259 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 259 Y C 1.676 177.464 175.900 -0.187 0.000 1.145 259 Y CA 2.091 60.061 58.100 -0.217 0.000 1.148 259 Y CB -0.130 38.178 38.460 -0.253 0.000 0.981 259 Y HN 0.322 nan 8.280 nan 0.000 0.507 260 D N -0.415 119.944 120.400 -0.068 0.000 2.310 260 D HA -0.129 4.512 4.640 0.000 0.000 0.212 260 D C 1.714 177.839 176.300 -0.292 0.000 0.965 260 D CA 0.740 54.695 54.000 -0.075 0.000 0.879 260 D CB -0.103 40.772 40.800 0.126 0.000 0.921 260 D HN 0.460 nan 8.370 nan 0.000 0.510 261 Q N -0.626 118.878 119.800 -0.493 0.000 2.472 261 Q HA 0.094 4.434 4.340 0.000 0.000 0.208 261 Q C 1.359 177.138 176.000 -0.368 0.000 0.958 261 Q CA 0.796 56.293 55.803 -0.509 0.000 0.932 261 Q CB 0.636 28.903 28.738 -0.785 0.000 1.007 261 Q HN 0.374 nan 8.270 nan 0.000 0.508 262 G N 0.772 109.331 108.800 -0.402 0.000 2.184 262 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 262 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 262 G C 0.144 174.840 174.900 -0.341 0.000 0.995 262 G CA -0.321 44.561 45.100 -0.363 0.000 0.651 262 G HN 0.309 nan 8.290 nan 0.000 0.511 263 I N 1.630 122.001 120.570 -0.331 0.000 2.329 263 I HA 0.195 4.365 4.170 0.000 0.000 0.295 263 I C 1.496 177.468 176.117 -0.243 0.000 1.109 263 I CA -0.555 60.631 61.300 -0.190 0.000 1.297 263 I CB 0.991 38.943 38.000 -0.080 0.000 1.433 263 I HN -0.135 nan 8.210 nan 0.000 0.509 264 K N 4.575 124.788 120.400 -0.313 0.000 2.296 264 K HA -0.009 4.311 4.320 0.000 0.000 0.200 264 K C -0.268 176.035 176.600 -0.494 0.000 1.048 264 K CA 0.944 56.951 56.287 -0.468 0.000 0.966 264 K CB -0.073 32.057 32.500 -0.617 0.000 0.754 264 K HN 0.402 nan 8.250 nan 0.000 0.466 265 Y N 0.070 120.392 120.300 0.036 0.000 2.491 265 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 265 Y C 0.009 175.868 175.900 -0.069 0.000 0.969 265 Y CA -0.709 57.360 58.100 -0.051 0.000 1.241 265 Y CB 1.422 39.964 38.460 0.136 0.000 1.105 265 Y HN -0.284 nan 8.280 nan 0.000 0.503 266 S N 4.547 120.092 115.700 -0.258 0.000 2.647 266 S HA 0.784 5.254 4.470 0.000 0.000 0.300 266 S C -1.463 172.943 174.600 -0.323 0.000 1.129 266 S CA -0.434 57.739 58.200 -0.045 0.000 1.029 266 S CB 0.142 63.406 63.200 0.108 0.000 1.007 266 S HN 0.354 nan 8.310 nan 0.000 0.484 267 F N 1.798 121.887 119.950 0.233 0.000 2.569 267 F HA 0.440 4.968 4.527 0.000 0.000 0.312 267 F C 0.452 176.342 175.800 0.149 0.000 1.109 267 F CA -0.614 57.478 58.000 0.153 0.000 0.919 267 F CB 2.397 41.486 39.000 0.147 0.000 1.211 267 F HN 0.283 nan 8.300 nan 0.000 0.446 268 T N 3.595 118.297 114.554 0.246 0.000 2.749 268 T HA 0.466 4.816 4.350 0.000 0.000 0.287 268 T C -0.823 173.957 174.700 0.132 0.000 0.970 268 T CA -0.242 61.958 62.100 0.166 0.000 0.980 268 T CB 0.076 68.929 68.868 -0.024 0.000 0.924 268 T HN 0.156 nan 8.240 nan 0.000 0.456 269 F N 2.668 122.689 119.950 0.118 0.000 2.408 269 F HA 0.364 4.891 4.527 0.000 0.000 0.344 269 F C 0.929 176.815 175.800 0.143 0.000 1.112 269 F CA -0.831 57.239 58.000 0.117 0.000 1.096 269 F CB 1.173 40.201 39.000 0.046 0.000 1.129 269 F HN 0.333 nan 8.300 nan 0.000 0.486 270 E N 5.364 125.708 120.200 0.240 0.000 2.114 270 E HA 0.340 4.690 4.350 0.000 0.000 0.266 270 E C -0.213 176.483 176.600 0.159 0.000 0.896 270 E CA -0.259 56.240 56.400 0.166 0.000 0.750 270 E CB 1.662 31.357 29.700 -0.009 0.000 1.121 270 E HN 0.536 nan 8.360 nan 0.000 0.413 271 L N 1.411 122.776 121.223 0.236 0.000 2.682 271 L HA 0.409 4.750 4.340 0.000 0.000 0.209 271 L C 1.265 178.224 176.870 0.148 0.000 1.195 271 L CA -0.852 54.139 54.840 0.253 0.000 0.869 271 L CB 0.196 42.397 42.059 0.237 0.000 1.599 271 L HN 0.245 nan 8.230 nan 0.000 0.518 272 R N 0.436 121.036 120.500 0.166 0.000 2.756 272 R HA 0.006 4.346 4.340 0.000 0.000 0.264 272 R C -0.678 175.706 176.300 0.140 0.000 1.026 272 R CA -0.165 56.005 56.100 0.117 0.000 1.121 272 R CB 0.235 30.606 30.300 0.119 0.000 0.999 272 R HN 0.628 nan 8.270 nan 0.000 0.449 273 D N 0.685 121.123 120.400 0.063 0.000 2.482 273 D HA 0.118 4.758 4.640 0.000 0.000 0.223 273 D C 0.234 176.562 176.300 0.046 0.000 1.262 273 D CA -0.286 53.730 54.000 0.026 0.000 1.125 273 D CB 0.299 41.104 40.800 0.008 0.000 1.196 273 D HN 0.143 nan 8.370 nan 0.000 0.594 274 K N -1.211 119.183 120.400 -0.010 0.000 2.373 274 K HA 0.369 4.689 4.320 0.000 0.000 0.202 274 K C 0.560 177.171 176.600 0.019 0.000 1.025 274 K CA 0.438 56.747 56.287 0.037 0.000 1.115 274 K CB 1.491 33.982 32.500 -0.015 0.000 0.858 274 K HN 0.736 nan 8.250 nan 0.000 0.525 275 G N 1.353 110.010 108.800 -0.239 0.000 2.260 275 G HA2 -0.207 3.753 3.960 0.000 0.000 0.179 275 G HA3 -0.207 3.753 3.960 0.000 0.000 0.179 275 G C 1.039 175.728 174.900 -0.352 0.000 1.002 275 G CA -0.102 44.768 45.100 -0.383 0.000 0.677 275 G HN 0.143 nan 8.290 nan 0.000 0.486 276 R N -0.023 120.301 120.500 -0.294 0.000 2.070 276 R HA 0.013 4.353 4.340 0.000 0.000 0.233 276 R C 1.827 177.820 176.300 -0.511 0.000 1.137 276 R CA 2.191 58.073 56.100 -0.363 0.000 0.945 276 R CB -0.399 29.698 30.300 -0.338 0.000 0.845 276 R HN 0.540 nan 8.270 nan 0.000 0.430 277 Y N -1.093 119.059 120.300 -0.246 0.000 2.507 277 Y HA 0.180 4.730 4.550 0.000 0.000 0.263 277 Y C 1.681 177.347 175.900 -0.390 0.000 1.093 277 Y CA 0.359 58.316 58.100 -0.238 0.000 1.285 277 Y CB 0.328 38.697 38.460 -0.153 0.000 1.115 277 Y HN 0.417 nan 8.280 nan 0.000 0.533 278 G N 1.110 109.557 108.800 -0.589 0.000 2.561 278 G HA2 -0.392 3.568 3.960 0.000 0.000 0.289 278 G HA3 -0.392 3.568 3.960 0.000 0.000 0.289 278 G C 0.621 175.095 174.900 -0.709 0.000 1.169 278 G CA 0.706 44.999 45.100 -1.344 0.000 0.980 278 G HN 0.205 nan 8.290 nan 0.000 0.550 279 F N 0.746 120.606 119.950 -0.150 0.000 2.407 279 F HA 0.257 4.785 4.527 0.000 0.000 0.299 279 F C 2.094 177.807 175.800 -0.145 0.000 1.097 279 F CA 0.707 58.704 58.000 -0.004 0.000 1.422 279 F CB 0.043 39.053 39.000 0.017 0.000 1.067 279 F HN 0.144 nan 8.300 nan 0.000 0.539 280 I N 1.963 122.523 120.570 -0.016 0.000 2.664 280 I HA 0.103 4.273 4.170 0.000 0.000 0.291 280 I C -0.057 176.028 176.117 -0.053 0.000 1.120 280 I CA -0.575 60.658 61.300 -0.112 0.000 1.503 280 I CB -1.318 36.625 38.000 -0.094 0.000 1.506 280 I HN -0.076 nan 8.210 nan 0.000 0.621 281 L N 5.473 126.695 121.223 -0.001 0.000 2.455 281 L HA 0.314 4.654 4.340 0.000 0.000 0.272 281 L C -2.088 174.800 176.870 0.030 0.000 1.174 281 L CA -0.907 53.940 54.840 0.011 0.000 0.869 281 L CB 0.126 42.269 42.059 0.140 0.000 1.130 281 L HN 0.090 nan 8.230 nan 0.000 0.474 282 P HA 0.055 nan 4.420 nan 0.000 0.268 282 P C 0.035 177.316 177.300 -0.032 0.000 1.205 282 P CA -0.031 62.957 63.100 -0.186 0.000 0.771 282 P CB 0.468 31.910 31.700 -0.430 0.000 0.858 283 E N 1.043 121.232 120.200 -0.020 0.000 2.209 283 E HA -0.176 4.174 4.350 0.000 0.000 0.196 283 E C 1.653 178.170 176.600 -0.139 0.000 0.993 283 E CA 1.572 57.861 56.400 -0.185 0.000 0.819 283 E CB -0.254 29.336 29.700 -0.184 0.000 0.745 283 E HN 0.543 nan 8.360 nan 0.000 0.477 284 S N 0.638 116.276 115.700 -0.102 0.000 2.469 284 S HA -0.178 4.292 4.470 0.000 0.000 0.238 284 S C 1.720 176.261 174.600 -0.098 0.000 0.998 284 S CA 0.861 59.008 58.200 -0.088 0.000 0.957 284 S CB -0.054 63.098 63.200 -0.081 0.000 0.764 284 S HN 0.260 nan 8.310 nan 0.000 0.514 285 Q N -0.145 119.593 119.800 -0.102 0.000 2.319 285 Q HA 0.362 4.702 4.340 0.000 0.000 0.202 285 Q C 1.617 177.563 176.000 -0.089 0.000 0.896 285 Q CA -0.069 55.677 55.803 -0.095 0.000 0.942 285 Q CB -0.078 28.620 28.738 -0.067 0.000 1.083 285 Q HN 0.597 nan 8.270 nan 0.000 0.510 286 I N 1.036 121.545 120.570 -0.101 0.000 2.163 286 I HA -0.348 3.823 4.170 0.000 0.000 0.243 286 I C 2.715 178.673 176.117 -0.265 0.000 1.085 286 I CA 1.413 62.642 61.300 -0.118 0.000 1.347 286 I CB -0.267 37.645 38.000 -0.146 0.000 1.044 286 I HN 0.326 nan 8.210 nan 0.000 0.408 287 Q N 1.334 120.982 119.800 -0.254 0.000 2.020 287 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 287 Q C 2.316 178.098 176.000 -0.362 0.000 0.982 287 Q CA 2.243 57.798 55.803 -0.413 0.000 0.838 287 Q CB -0.115 28.601 28.738 -0.036 0.000 0.899 287 Q HN 0.531 nan 8.270 nan 0.000 0.423 288 A N 0.169 122.865 122.820 -0.207 0.000 1.930 288 A HA -0.131 4.190 4.320 0.000 0.000 0.217 288 A C 2.266 179.840 177.584 -0.018 0.000 1.175 288 A CA 1.872 53.822 52.037 -0.145 0.000 0.627 288 A CB -0.902 17.782 19.000 -0.527 0.000 0.815 288 A HN 0.517 nan 8.150 nan 0.000 0.443 289 T N -0.662 113.842 114.554 -0.083 0.000 2.708 289 T HA -0.197 4.153 4.350 0.000 0.000 0.266 289 T C 1.924 176.598 174.700 -0.044 0.000 1.037 289 T CA 1.708 63.806 62.100 -0.004 0.000 1.146 289 T CB -0.656 68.229 68.868 0.029 0.000 0.865 289 T HN 0.579 nan 8.240 nan 0.000 0.435 290 C N 1.360 120.521 119.300 -0.231 0.000 2.446 290 C HA -0.004 4.456 4.460 0.000 0.000 0.277 290 C C 2.781 177.655 174.990 -0.193 0.000 1.275 290 C CA 0.252 59.103 59.018 -0.278 0.000 1.727 290 C CB -0.973 26.099 27.740 -1.113 0.000 2.010 290 C HN 0.613 nan 8.230 nan 0.000 0.486 291 E N 0.943 121.005 120.200 -0.230 0.000 2.051 291 E HA -0.231 4.119 4.350 0.000 0.000 0.192 291 E C 2.240 178.902 176.600 0.105 0.000 0.991 291 E CA 1.600 58.046 56.400 0.076 0.000 0.799 291 E CB -0.309 29.498 29.700 0.179 0.000 0.748 291 E HN 0.808 nan 8.360 nan 0.000 0.449 292 E N 0.361 120.618 120.200 0.095 0.000 2.152 292 E HA -0.110 4.240 4.350 0.000 0.000 0.192 292 E C 1.826 178.422 176.600 -0.007 0.000 0.983 292 E CA 1.307 57.733 56.400 0.042 0.000 0.818 292 E CB -0.249 29.512 29.700 0.100 0.000 0.758 292 E HN -0.005 nan 8.360 nan 0.000 0.467 293 T N 1.220 115.763 114.554 -0.018 0.000 2.821 293 T HA -0.073 4.278 4.350 0.000 0.000 0.267 293 T C 1.819 176.509 174.700 -0.016 0.000 1.046 293 T CA 1.236 63.245 62.100 -0.152 0.000 1.139 293 T CB -0.077 68.522 68.868 -0.449 0.000 0.871 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.967 120.714 119.600 0.246 0.000 2.106 294 M HA -0.015 4.465 4.480 0.000 0.000 0.259 294 M C 2.225 178.655 176.300 0.218 0.000 1.068 294 M CA 1.378 56.894 55.300 0.360 0.000 1.100 294 M CB -1.262 31.558 32.600 0.367 0.000 1.351 294 M HN 0.297 nan 8.290 nan 0.000 0.404 295 L N -0.765 120.534 121.223 0.127 0.000 2.083 295 L HA -0.163 4.177 4.340 0.000 0.000 0.209 295 L C 2.678 179.611 176.870 0.105 0.000 1.083 295 L CA 1.146 56.045 54.840 0.099 0.000 0.752 295 L CB -0.974 41.100 42.059 0.027 0.000 0.899 295 L HN 0.261 nan 8.230 nan 0.000 0.433 296 A N 0.225 123.069 122.820 0.039 0.000 1.897 296 A HA -0.124 4.197 4.320 0.000 0.000 0.215 296 A C 2.168 179.826 177.584 0.124 0.000 1.181 296 A CA 1.033 53.099 52.037 0.047 0.000 0.620 296 A CB -0.357 18.653 19.000 0.017 0.000 0.821 296 A HN 0.235 nan 8.150 nan 0.000 0.443 297 I N 0.137 120.742 120.570 0.059 0.000 2.226 297 I HA -0.210 3.960 4.170 0.000 0.000 0.245 297 I C 2.147 178.383 176.117 0.199 0.000 1.100 297 I CA 1.592 62.930 61.300 0.064 0.000 1.374 297 I CB -1.136 36.918 38.000 0.091 0.000 1.057 297 I HN 0.375 nan 8.210 nan 0.000 0.413 298 K N -0.380 120.187 120.400 0.278 0.000 2.148 298 K HA -0.198 4.122 4.320 0.000 0.000 0.204 298 K C 2.198 178.972 176.600 0.290 0.000 1.050 298 K CA 1.070 57.585 56.287 0.380 0.000 0.942 298 K CB -0.280 32.498 32.500 0.462 0.000 0.724 298 K HN 0.209 nan 8.250 nan 0.000 0.446 299 Y N 1.410 121.785 120.300 0.126 0.000 2.145 299 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 299 Y C 2.057 177.992 175.900 0.059 0.000 1.145 299 Y CA 1.163 59.310 58.100 0.077 0.000 1.148 299 Y CB -0.154 38.309 38.460 0.005 0.000 0.981 299 Y HN -0.259 nan 8.280 nan 0.000 0.507 300 V N -0.523 119.502 119.914 0.185 0.000 2.332 300 V HA -0.351 3.769 4.120 0.000 0.000 0.248 300 V C 2.246 178.349 176.094 0.015 0.000 1.055 300 V CA 2.445 64.796 62.300 0.086 0.000 1.038 300 V CB -1.099 30.787 31.823 0.104 0.000 0.651 300 V HN 0.482 nan 8.190 nan 0.000 0.450 301 T N 0.134 114.669 114.554 -0.032 0.000 2.746 301 T HA -0.220 4.130 4.350 0.000 0.000 0.267 301 T C 1.839 176.315 174.700 -0.375 0.000 1.039 301 T CA 1.974 63.933 62.100 -0.236 0.000 1.142 301 T CB -0.457 68.164 68.868 -0.412 0.000 0.866 301 T HN 0.554 nan 8.240 nan 0.000 0.444 302 N N 0.184 118.729 118.700 -0.259 0.000 2.166 302 N HA -0.122 4.618 4.740 0.000 0.000 0.186 302 N C 1.605 177.085 175.510 -0.050 0.000 1.019 302 N CA 1.122 54.167 53.050 -0.007 0.000 0.856 302 N CB -0.377 38.217 38.487 0.177 0.000 0.993 302 N HN 0.515 nan 8.380 nan 0.000 0.426 303 Y N 0.094 120.256 120.300 -0.230 0.000 2.200 303 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 303 Y C 2.041 177.856 175.900 -0.141 0.000 1.137 303 Y CA 1.361 59.346 58.100 -0.191 0.000 1.163 303 Y CB -0.262 38.025 38.460 -0.289 0.000 0.988 303 Y HN -0.056 nan 8.280 nan 0.000 0.518 304 V N 0.475 120.342 119.914 -0.078 0.000 2.343 304 V HA -0.329 3.791 4.120 0.000 0.000 0.247 304 V C 2.439 178.482 176.094 -0.085 0.000 1.051 304 V CA 1.921 64.121 62.300 -0.167 0.000 1.036 304 V CB -0.766 30.986 31.823 -0.118 0.000 0.654 304 V HN 0.467 nan 8.190 nan 0.000 0.451 305 L N 0.425 121.596 121.223 -0.086 0.000 2.079 305 L HA -0.139 4.201 4.340 0.000 0.000 0.210 305 L C 2.275 179.110 176.870 -0.059 0.000 1.081 305 L CA 1.745 56.556 54.840 -0.048 0.000 0.752 305 L CB -0.693 41.366 42.059 0.001 0.000 0.896 305 L HN 0.507 nan 8.230 nan 0.000 0.433 306 G N -2.918 105.820 108.800 -0.103 0.000 2.985 306 G HA2 -0.064 3.896 3.960 0.000 0.000 0.209 306 G HA3 -0.064 3.896 3.960 0.000 0.000 0.209 306 G C 0.647 175.297 174.900 -0.417 0.000 1.165 306 G CA -0.086 44.887 45.100 -0.211 0.000 0.776 306 G HN 0.463 nan 8.290 nan 0.000 0.541 307 H N -0.036 118.900 119.070 -0.224 0.000 2.779 307 H HA 0.293 4.849 4.556 0.000 0.000 0.230 307 H C 0.127 175.457 175.328 0.003 0.000 1.365 307 H CA -0.386 55.581 56.048 -0.134 0.000 1.086 307 H CB 0.386 30.028 29.762 -0.199 0.000 2.038 307 H HN 0.129 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.249 121.223 0.043 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.876 54.840 0.060 0.000 0.813 308 L CB 0.000 42.072 42.059 0.022 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502