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 2r89_1_A DATA FIRST_RESID 5 DATA SEQUENCE GNEFSSSGLG RAYSGEGAIA DDAGNVSRNP ALITMFDRPT FSAGAVYIDP DATA SEQUENCE DVNISGTSPS GRSLKADNIA PTAWVPNMHF VAPINDQFGW GASITSNYGL DATA SEQUENCE ATEFNDTYAG GSVGGTTDLE TMNLNLSGAY RLNNAWSFGL GFNAVYARAK DATA SEQUENCE IERFAGDLGQ LVAGQIMQSP AGQTQQGQAL AATANGIDSN TKTAHLNGNQ DATA SEQUENCE WGFGWNAGIL YELDKNNRYA LTYRSEVKID FXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXLTLNLPEM WEVSGYNRVD PQWAIHYSLA YTSWSXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXDA YRIALGTTYY YDDNWTFRTG IAFDDSPVPA DATA SEQUENCE QNRSISIPDQ DRFWLSAGTT YAFNKDASVD VGVSYMHGQS VKINEGPYQF DATA SEQUENCE ESEGKAWLFG TNFNYAF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 5 G C 0.000 174.453 174.900 -0.745 0.000 0.946 5 G CA 0.000 44.696 45.100 -0.674 0.000 0.502 6 N N 2.212 120.324 118.700 -0.981 0.000 2.697 6 N HA 0.161 4.907 4.740 0.009 0.000 0.253 6 N C 0.618 175.856 175.510 -0.454 0.000 1.604 6 N CA -0.606 52.107 53.050 -0.561 0.000 0.772 6 N CB 0.445 38.736 38.487 -0.327 0.000 1.267 6 N HN 0.542 nan 8.380 nan 0.000 0.510 7 E N 0.188 120.072 120.200 -0.525 0.000 2.398 7 E HA -0.269 4.087 4.350 0.009 0.000 0.240 7 E C 0.349 176.950 176.600 0.001 0.000 1.355 7 E CA 0.898 57.225 56.400 -0.120 0.000 0.709 7 E CB -2.113 27.586 29.700 -0.002 0.000 1.214 7 E HN 0.694 nan 8.360 nan 0.000 0.392 8 F N -0.935 119.051 119.950 0.059 0.000 2.765 8 F HA 0.458 4.991 4.527 0.010 0.000 0.302 8 F C 0.576 176.530 175.800 0.256 0.000 1.111 8 F CA -0.145 57.952 58.000 0.161 0.000 1.359 8 F CB 0.511 39.575 39.000 0.106 0.000 1.097 8 F HN 0.017 nan 8.300 nan 0.000 0.577 9 S N -1.050 114.531 115.700 -0.200 0.000 2.556 9 S HA 0.348 4.824 4.470 0.009 0.000 0.280 9 S C 0.376 174.888 174.600 -0.147 0.000 1.141 9 S CA -0.207 57.935 58.200 -0.097 0.000 0.883 9 S CB 1.124 64.259 63.200 -0.109 0.000 1.103 9 S HN 0.083 nan 8.310 nan 0.000 0.453 10 S N 2.235 117.892 115.700 -0.072 0.000 2.382 10 S HA -0.094 4.382 4.470 0.009 0.000 0.228 10 S C 2.114 176.603 174.600 -0.185 0.000 1.027 10 S CA 1.722 59.868 58.200 -0.089 0.000 0.991 10 S CB -0.479 62.683 63.200 -0.063 0.000 0.823 10 S HN 0.770 nan 8.310 nan 0.000 0.469 11 S N 1.307 116.891 115.700 -0.194 0.000 2.353 11 S HA -0.124 4.352 4.470 0.009 0.000 0.222 11 S C 2.127 176.507 174.600 -0.367 0.000 1.035 11 S CA 1.769 59.835 58.200 -0.223 0.000 1.025 11 S CB -1.056 62.041 63.200 -0.172 0.000 0.902 11 S HN 0.586 nan 8.310 nan 0.000 0.440 12 G N 2.033 110.515 108.800 -0.529 0.000 2.553 12 G HA2 -0.236 3.730 3.960 0.009 0.000 0.218 12 G HA3 -0.236 3.730 3.960 0.009 0.000 0.218 12 G C 1.383 175.348 174.900 -1.558 0.000 1.195 12 G CA 1.266 45.734 45.100 -1.054 0.000 0.779 12 G HN 0.502 nan 8.290 nan 0.000 0.577 13 L N 1.717 122.128 121.223 -1.352 0.000 2.010 13 L HA -0.095 4.251 4.340 0.009 0.000 0.219 13 L C 2.979 179.615 176.870 -0.391 0.000 1.077 13 L CA 2.661 57.098 54.840 -0.671 0.000 0.773 13 L CB -1.142 40.837 42.059 -0.133 0.000 0.892 13 L HN 0.245 nan 8.230 nan 0.000 0.436 14 G N -0.744 107.881 108.800 -0.291 0.000 2.517 14 G HA2 -0.330 3.635 3.960 0.009 0.000 0.222 14 G HA3 -0.330 3.635 3.960 0.009 0.000 0.222 14 G C 1.356 176.184 174.900 -0.120 0.000 1.109 14 G CA 1.075 46.084 45.100 -0.152 0.000 0.746 14 G HN 0.643 nan 8.290 nan 0.000 0.576 15 R N -1.361 119.016 120.500 -0.205 0.000 2.652 15 R HA 0.626 4.971 4.340 0.009 0.000 0.372 15 R C 0.990 177.238 176.300 -0.087 0.000 1.104 15 R CA 0.425 56.483 56.100 -0.070 0.000 1.072 15 R CB -0.172 30.109 30.300 -0.032 0.000 1.367 15 R HN 0.504 nan 8.270 nan 0.000 0.577 16 A N 0.908 123.651 122.820 -0.129 0.000 2.799 16 A HA -0.283 4.042 4.320 0.009 0.000 0.287 16 A C -0.227 177.268 177.584 -0.148 0.000 1.484 16 A CA 1.064 53.066 52.037 -0.058 0.000 0.813 16 A CB -2.520 16.490 19.000 0.017 0.000 1.009 16 A HN 0.722 nan 8.150 nan 0.000 0.545 17 Y N -1.674 118.504 120.300 -0.203 0.000 2.982 17 Y HA -0.166 4.389 4.550 0.009 0.000 0.192 17 Y C 0.837 176.655 175.900 -0.137 0.000 1.397 17 Y CA 1.321 59.295 58.100 -0.210 0.000 0.844 17 Y CB -2.015 36.249 38.460 -0.326 0.000 1.290 17 Y HN 1.461 nan 8.280 nan 0.000 0.408 18 S N -0.525 115.197 115.700 0.037 0.000 2.596 18 S HA 0.734 5.209 4.470 0.009 0.000 0.318 18 S C 0.778 175.478 174.600 0.167 0.000 1.097 18 S CA -0.094 58.172 58.200 0.109 0.000 1.080 18 S CB 1.972 65.262 63.200 0.149 0.000 0.991 18 S HN 1.524 nan 8.310 nan 0.000 0.471 19 G N 1.897 110.750 108.800 0.087 0.000 2.313 19 G HA2 -0.227 3.739 3.960 0.009 0.000 0.215 19 G HA3 -0.227 3.739 3.960 0.009 0.000 0.215 19 G C -0.154 174.732 174.900 -0.024 0.000 1.023 19 G CA -0.223 44.893 45.100 0.027 0.000 0.626 19 G HN 0.826 nan 8.290 nan 0.000 0.503 20 E N 0.974 121.182 120.200 0.013 0.000 3.142 20 E HA 0.245 4.601 4.350 0.009 0.000 0.276 20 E C 1.416 178.000 176.600 -0.027 0.000 0.887 20 E CA 1.827 58.251 56.400 0.041 0.000 0.975 20 E CB -0.487 29.367 29.700 0.256 0.000 0.937 20 E HN 1.944 nan 8.360 nan 0.000 0.516 21 G N 1.413 110.164 108.800 -0.083 0.000 2.176 21 G HA2 -0.171 3.794 3.960 0.009 0.000 0.232 21 G HA3 -0.171 3.794 3.960 0.009 0.000 0.232 21 G C 0.540 175.376 174.900 -0.107 0.000 0.986 21 G CA 0.321 45.369 45.100 -0.086 0.000 0.643 21 G HN 1.053 nan 8.290 nan 0.000 0.522 22 A N -0.853 121.879 122.820 -0.145 0.000 2.554 22 A HA 0.711 5.037 4.320 0.009 0.000 0.266 22 A C -0.091 177.338 177.584 -0.258 0.000 0.938 22 A CA 0.736 52.658 52.037 -0.192 0.000 1.045 22 A CB 0.414 19.292 19.000 -0.204 0.000 1.198 22 A HN 1.381 nan 8.150 nan 0.000 0.528 23 I N -0.043 120.347 120.570 -0.299 0.000 2.571 23 I HA 0.645 4.821 4.170 0.009 0.000 0.286 23 I C -1.180 174.712 176.117 -0.375 0.000 1.134 23 I CA -0.661 60.346 61.300 -0.487 0.000 1.052 23 I CB 1.827 39.543 38.000 -0.473 0.000 1.237 23 I HN 0.134 nan 8.210 nan 0.000 0.435 24 A N 4.958 127.506 122.820 -0.454 0.000 2.483 24 A HA 0.593 4.919 4.320 0.009 0.000 0.308 24 A C -0.815 176.504 177.584 -0.442 0.000 1.291 24 A CA -0.455 51.337 52.037 -0.408 0.000 0.774 24 A CB 0.297 18.931 19.000 -0.611 0.000 1.134 24 A HN 0.695 nan 8.150 nan 0.000 0.471 25 D N 0.775 121.022 120.400 -0.255 0.000 2.520 25 D HA 0.185 4.830 4.640 0.009 0.000 0.223 25 D C -0.724 175.545 176.300 -0.052 0.000 1.186 25 D CA 0.677 54.566 54.000 -0.185 0.000 0.821 25 D CB 0.943 41.660 40.800 -0.137 0.000 1.072 25 D HN 0.774 nan 8.370 nan 0.000 0.518 26 D N -1.690 118.734 120.400 0.040 0.000 2.769 26 D HA 0.405 5.050 4.640 0.009 0.000 0.219 26 D C 0.645 177.025 176.300 0.133 0.000 1.245 26 D CA -0.832 53.222 54.000 0.090 0.000 0.801 26 D CB 1.087 41.876 40.800 -0.017 0.000 1.598 26 D HN -0.161 nan 8.370 nan 0.000 0.485 27 A N 1.794 124.616 122.820 0.004 0.000 2.159 27 A HA -0.064 4.261 4.320 0.009 0.000 0.222 27 A C 2.082 179.505 177.584 -0.270 0.000 1.163 27 A CA 2.294 54.170 52.037 -0.268 0.000 0.664 27 A CB -1.471 17.369 19.000 -0.267 0.000 0.803 27 A HN 0.806 nan 8.150 nan 0.000 0.470 28 G N 0.504 109.118 108.800 -0.310 0.000 2.599 28 G HA2 -0.402 3.564 3.960 0.009 0.000 0.219 28 G HA3 -0.402 3.564 3.960 0.009 0.000 0.219 28 G C 1.243 175.887 174.900 -0.426 0.000 1.193 28 G CA 1.418 46.171 45.100 -0.578 0.000 0.778 28 G HN 0.664 nan 8.290 nan 0.000 0.589 29 N N 0.524 119.115 118.700 -0.182 0.000 2.453 29 N HA -0.049 4.696 4.740 0.009 0.000 0.183 29 N C 2.241 177.622 175.510 -0.215 0.000 1.041 29 N CA 1.157 54.069 53.050 -0.229 0.000 0.900 29 N CB -0.198 38.226 38.487 -0.104 0.000 0.961 29 N HN 0.411 nan 8.380 nan 0.000 0.443 30 V N -1.255 118.573 119.914 -0.144 0.000 2.407 30 V HA -0.226 3.899 4.120 0.009 0.000 0.248 30 V C 2.269 178.276 176.094 -0.144 0.000 1.055 30 V CA 1.877 64.107 62.300 -0.116 0.000 1.049 30 V CB -1.236 30.487 31.823 -0.168 0.000 0.662 30 V HN 0.387 nan 8.190 nan 0.000 0.455 31 S N 0.842 116.440 115.700 -0.169 0.000 2.402 31 S HA -0.311 4.164 4.470 0.009 0.000 0.233 31 S C 2.209 176.654 174.600 -0.259 0.000 1.030 31 S CA 2.063 60.173 58.200 -0.150 0.000 1.003 31 S CB -0.663 62.511 63.200 -0.044 0.000 0.813 31 S HN 0.708 nan 8.310 nan 0.000 0.477 32 R N 0.841 121.100 120.500 -0.402 0.000 2.237 32 R HA 0.273 4.619 4.340 0.009 0.000 0.195 32 R C -0.223 175.964 176.300 -0.189 0.000 0.956 32 R CA 0.402 56.285 56.100 -0.361 0.000 1.029 32 R CB 0.275 30.244 30.300 -0.553 0.000 0.972 32 R HN 0.415 nan 8.270 nan 0.000 0.493 33 N N -0.107 118.504 118.700 -0.148 0.000 2.653 33 N HA 0.183 4.929 4.740 0.009 0.000 0.261 33 N C -2.481 173.007 175.510 -0.035 0.000 1.216 33 N CA -1.975 51.033 53.050 -0.070 0.000 0.784 33 N CB 1.814 40.262 38.487 -0.065 0.000 1.327 33 N HN -0.224 nan 8.380 nan 0.000 0.539 34 P HA -0.243 nan 4.420 nan 0.000 0.218 34 P C 1.056 178.382 177.300 0.044 0.000 1.165 34 P CA 2.416 65.533 63.100 0.028 0.000 0.922 34 P CB 0.206 31.948 31.700 0.071 0.000 0.794 35 A N -1.411 121.440 122.820 0.051 0.000 2.054 35 A HA -0.232 4.094 4.320 0.009 0.000 0.223 35 A C 2.010 179.599 177.584 0.009 0.000 1.169 35 A CA 1.745 53.801 52.037 0.032 0.000 0.655 35 A CB -1.752 17.242 19.000 -0.010 0.000 0.812 35 A HN 0.141 nan 8.150 nan 0.000 0.462 36 L N -0.532 120.698 121.223 0.011 0.000 2.362 36 L HA -0.070 4.275 4.340 0.009 0.000 0.219 36 L C 2.140 179.139 176.870 0.216 0.000 1.134 36 L CA 0.891 55.752 54.840 0.036 0.000 0.807 36 L CB -0.448 41.626 42.059 0.024 0.000 0.927 36 L HN 0.426 nan 8.230 nan 0.000 0.447 37 I N -0.417 120.255 120.570 0.172 0.000 2.248 37 I HA -0.361 3.814 4.170 0.009 0.000 0.248 37 I C 2.139 178.408 176.117 0.254 0.000 1.107 37 I CA 1.897 63.300 61.300 0.171 0.000 1.373 37 I CB -0.571 37.446 38.000 0.029 0.000 1.055 37 I HN 0.448 nan 8.210 nan 0.000 0.418 38 T N -2.163 112.464 114.554 0.120 0.000 3.308 38 T HA -0.060 4.296 4.350 0.009 0.000 0.255 38 T C 1.149 175.846 174.700 -0.005 0.000 1.162 38 T CA 0.392 62.526 62.100 0.057 0.000 1.031 38 T CB -0.128 68.736 68.868 -0.007 0.000 0.973 38 T HN 0.160 nan 8.240 nan 0.000 0.544 39 M N 0.497 120.070 119.600 -0.045 0.000 2.333 39 M HA 0.470 4.956 4.480 0.009 0.000 0.257 39 M C -1.159 174.839 176.300 -0.504 0.000 1.078 39 M CA -0.573 54.526 55.300 -0.335 0.000 1.005 39 M CB 0.267 32.546 32.600 -0.535 0.000 1.444 39 M HN 0.192 nan 8.290 nan 0.000 0.496 40 F N -0.761 119.120 119.950 -0.116 0.000 2.458 40 F HA 0.356 4.888 4.527 0.009 0.000 0.336 40 F C 0.959 176.706 175.800 -0.089 0.000 1.114 40 F CA -1.072 56.856 58.000 -0.119 0.000 0.987 40 F CB 0.864 39.769 39.000 -0.158 0.000 1.130 40 F HN -0.117 nan 8.300 nan 0.000 0.458 41 D N 1.250 121.694 120.400 0.073 0.000 2.165 41 D HA 0.058 4.704 4.640 0.009 0.000 0.213 41 D C 1.032 177.362 176.300 0.050 0.000 0.983 41 D CA 1.188 55.214 54.000 0.043 0.000 0.881 41 D CB 0.175 40.983 40.800 0.012 0.000 1.028 41 D HN 0.427 nan 8.370 nan 0.000 0.457 42 R N 0.570 121.094 120.500 0.040 0.000 2.574 42 R HA 0.366 4.711 4.340 0.009 0.000 0.266 42 R C -2.108 174.162 176.300 -0.050 0.000 1.157 42 R CA -1.231 54.883 56.100 0.023 0.000 1.187 42 R CB -0.237 30.081 30.300 0.030 0.000 1.179 42 R HN 0.126 nan 8.270 nan 0.000 0.600 43 P HA 0.145 nan 4.420 nan 0.000 0.297 43 P C -1.075 175.924 177.300 -0.502 0.000 1.319 43 P CA -0.282 62.590 63.100 -0.381 0.000 0.810 43 P CB 1.514 33.016 31.700 -0.330 0.000 0.947 44 T N 3.591 117.831 114.554 -0.524 0.000 2.895 44 T HA 0.549 4.904 4.350 0.009 0.000 0.283 44 T C -0.840 173.759 174.700 -0.169 0.000 1.014 44 T CA -0.210 61.702 62.100 -0.314 0.000 1.037 44 T CB 0.858 69.615 68.868 -0.186 0.000 1.006 44 T HN 0.285 nan 8.240 nan 0.000 0.468 45 F N 1.820 121.735 119.950 -0.057 0.000 2.539 45 F HA 0.663 5.195 4.527 0.009 0.000 0.318 45 F C -0.528 175.397 175.800 0.209 0.000 1.135 45 F CA -0.549 57.558 58.000 0.178 0.000 0.915 45 F CB 1.786 40.979 39.000 0.321 0.000 1.176 45 F HN 0.526 nan 8.300 nan 0.000 0.440 46 S N 4.554 119.894 115.700 -0.600 0.000 2.547 46 S HA 0.947 5.422 4.470 0.009 0.000 0.281 46 S C -1.326 172.942 174.600 -0.553 0.000 1.118 46 S CA -0.057 57.887 58.200 -0.427 0.000 0.947 46 S CB 1.239 64.374 63.200 -0.109 0.000 1.053 46 S HN 1.244 nan 8.310 nan 0.000 0.482 47 A N 2.475 125.095 122.820 -0.332 0.000 2.566 47 A HA 1.054 5.380 4.320 0.009 0.000 0.292 47 A C 0.232 177.879 177.584 0.105 0.000 1.112 47 A CA -0.143 51.832 52.037 -0.103 0.000 0.707 47 A CB 1.114 20.085 19.000 -0.048 0.000 1.302 47 A HN 1.978 nan 8.150 nan 0.000 0.409 48 G N -1.288 107.598 108.800 0.143 0.000 2.332 48 G HA2 0.735 4.700 3.960 0.009 0.000 0.265 48 G HA3 0.735 4.700 3.960 0.009 0.000 0.265 48 G C -0.554 174.459 174.900 0.188 0.000 1.329 48 G CA 0.545 45.752 45.100 0.179 0.000 0.949 48 G HN 2.619 nan 8.290 nan 0.000 0.476 49 A N -2.056 120.902 122.820 0.230 0.000 2.515 49 A HA 0.941 5.266 4.320 0.009 0.000 0.292 49 A C -0.975 176.809 177.584 0.333 0.000 1.065 49 A CA 0.302 52.517 52.037 0.295 0.000 0.641 49 A CB 0.929 20.154 19.000 0.376 0.000 1.306 49 A HN 2.296 nan 8.150 nan 0.000 0.441 50 V N -1.859 118.251 119.914 0.326 0.000 2.914 50 V HA 0.806 4.931 4.120 0.009 0.000 0.314 50 V C -0.883 175.319 176.094 0.180 0.000 1.084 50 V CA -0.787 61.658 62.300 0.242 0.000 0.963 50 V CB 1.559 33.480 31.823 0.162 0.000 1.025 50 V HN 1.401 nan 8.190 nan 0.000 0.432 51 Y N 3.506 123.720 120.300 -0.143 0.000 2.328 51 Y HA 0.763 5.318 4.550 0.009 0.000 0.333 51 Y C -0.644 175.166 175.900 -0.150 0.000 0.958 51 Y CA -1.419 56.413 58.100 -0.446 0.000 1.167 51 Y CB 1.342 39.258 38.460 -0.907 0.000 1.151 51 Y HN 0.684 nan 8.280 nan 0.000 0.470 52 I N 5.942 126.201 120.570 -0.518 0.000 2.359 52 I HA 0.241 4.416 4.170 0.009 0.000 0.294 52 I C -0.795 174.966 176.117 -0.592 0.000 0.987 52 I CA -0.576 60.462 61.300 -0.437 0.000 1.225 52 I CB 1.465 39.322 38.000 -0.238 0.000 1.366 52 I HN 0.547 nan 8.210 nan 0.000 0.466 53 D N 8.790 128.938 120.400 -0.419 0.000 2.432 53 D HA 0.393 5.038 4.640 0.009 0.000 0.265 53 D C -2.538 173.702 176.300 -0.099 0.000 1.160 53 D CA -1.972 51.860 54.000 -0.280 0.000 0.911 53 D CB 1.368 42.069 40.800 -0.164 0.000 1.052 53 D HN 0.093 nan 8.370 nan 0.000 0.508 54 P HA 0.280 nan 4.420 nan 0.000 0.286 54 P C -0.598 176.699 177.300 -0.004 0.000 1.293 54 P CA -0.208 62.859 63.100 -0.055 0.000 0.770 54 P CB 0.647 32.303 31.700 -0.073 0.000 1.206 55 D N -0.713 119.691 120.400 0.006 0.000 3.118 55 D HA 0.127 4.773 4.640 0.009 0.000 0.259 55 D C -1.592 174.717 176.300 0.016 0.000 1.292 55 D CA -0.077 53.940 54.000 0.028 0.000 0.784 55 D CB -0.278 40.562 40.800 0.066 0.000 1.413 55 D HN -0.157 nan 8.370 nan 0.000 0.583 56 V N 2.450 122.367 119.914 0.005 0.000 2.408 56 V HA 0.408 4.534 4.120 0.009 0.000 0.267 56 V C 0.195 176.310 176.094 0.035 0.000 1.047 56 V CA -0.247 62.056 62.300 0.005 0.000 0.937 56 V CB 0.963 32.780 31.823 -0.010 0.000 0.999 56 V HN 0.300 nan 8.190 nan 0.000 0.472 57 N N 5.800 124.520 118.700 0.034 0.000 2.483 57 N HA 0.479 5.225 4.740 0.009 0.000 0.267 57 N C -1.085 174.456 175.510 0.052 0.000 0.998 57 N CA -0.829 52.248 53.050 0.045 0.000 0.918 57 N CB 1.719 40.229 38.487 0.039 0.000 1.215 57 N HN 0.378 nan 8.380 nan 0.000 0.500 58 I N 1.889 122.497 120.570 0.063 0.000 2.440 58 I HA 0.324 4.499 4.170 0.009 0.000 0.294 58 I C 0.726 176.901 176.117 0.096 0.000 0.995 58 I CA -0.364 60.990 61.300 0.090 0.000 1.306 58 I CB 1.021 39.069 38.000 0.081 0.000 1.407 58 I HN 0.510 nan 8.210 nan 0.000 0.501 59 S N 2.874 118.649 115.700 0.123 0.000 2.546 59 S HA 0.977 5.452 4.470 0.009 0.000 0.274 59 S C -0.433 174.214 174.600 0.078 0.000 1.121 59 S CA -0.274 57.977 58.200 0.085 0.000 0.887 59 S CB 2.562 65.795 63.200 0.054 0.000 1.094 59 S HN 1.305 nan 8.310 nan 0.000 0.474 60 G N 0.609 109.417 108.800 0.014 0.000 2.356 60 G HA2 0.454 4.419 3.960 0.009 0.000 0.288 60 G HA3 0.454 4.419 3.960 0.009 0.000 0.288 60 G C -1.395 173.440 174.900 -0.107 0.000 1.302 60 G CA -0.323 44.746 45.100 -0.051 0.000 0.887 60 G HN 1.074 nan 8.290 nan 0.000 0.521 61 T N -0.110 114.358 114.554 -0.143 0.000 2.912 61 T HA 0.699 5.054 4.350 0.009 0.000 0.299 61 T C 0.106 174.720 174.700 -0.143 0.000 1.052 61 T CA 0.052 62.073 62.100 -0.132 0.000 0.996 61 T CB 1.664 70.482 68.868 -0.084 0.000 1.070 61 T HN 1.028 nan 8.240 nan 0.000 0.465 62 S N 1.324 116.960 115.700 -0.105 0.000 2.632 62 S HA 0.393 4.869 4.470 0.009 0.000 0.267 62 S C -2.018 172.546 174.600 -0.060 0.000 1.276 62 S CA -1.504 56.681 58.200 -0.025 0.000 0.998 62 S CB 0.455 63.682 63.200 0.046 0.000 0.953 62 S HN 0.399 nan 8.310 nan 0.000 0.547 63 P HA 0.211 nan 4.420 nan 0.000 0.253 63 P C -0.117 177.141 177.300 -0.071 0.000 1.459 63 P CA -0.004 63.042 63.100 -0.091 0.000 0.908 63 P CB 0.117 31.740 31.700 -0.128 0.000 1.470 64 S N -2.880 112.789 115.700 -0.051 0.000 2.846 64 S HA 0.432 4.908 4.470 0.009 0.000 0.249 64 S C 1.585 176.165 174.600 -0.034 0.000 1.028 64 S CA 0.215 58.393 58.200 -0.035 0.000 1.043 64 S CB -0.491 62.700 63.200 -0.015 0.000 0.990 64 S HN 0.220 nan 8.310 nan 0.000 0.564 65 G N 2.414 111.189 108.800 -0.042 0.000 2.530 65 G HA2 -0.366 3.599 3.960 0.009 0.000 0.247 65 G HA3 -0.366 3.599 3.960 0.009 0.000 0.247 65 G C 0.322 175.190 174.900 -0.054 0.000 1.067 65 G CA 0.360 45.433 45.100 -0.044 0.000 0.650 65 G HN 0.645 nan 8.290 nan 0.000 0.531 66 R N 1.445 121.911 120.500 -0.056 0.000 2.522 66 R HA 0.395 4.740 4.340 0.009 0.000 0.284 66 R C 1.002 177.228 176.300 -0.122 0.000 1.032 66 R CA 0.589 56.641 56.100 -0.080 0.000 1.049 66 R CB 0.694 30.947 30.300 -0.078 0.000 0.956 66 R HN 0.357 nan 8.270 nan 0.000 0.422 67 S N 2.279 117.903 115.700 -0.126 0.000 2.576 67 S HA 0.063 4.539 4.470 0.009 0.000 0.272 67 S C 0.687 175.130 174.600 -0.262 0.000 1.352 67 S CA -0.280 57.833 58.200 -0.145 0.000 1.021 67 S CB 0.437 63.581 63.200 -0.093 0.000 0.887 67 S HN 0.554 nan 8.310 nan 0.000 0.542 68 L N 2.338 123.423 121.223 -0.231 0.000 3.218 68 L HA 0.345 4.691 4.340 0.009 0.000 0.279 68 L C 0.539 177.435 176.870 0.042 0.000 1.287 68 L CA -0.158 54.506 54.840 -0.293 0.000 1.024 68 L CB 0.121 41.999 42.059 -0.301 0.000 1.409 68 L HN 0.592 nan 8.230 nan 0.000 0.580 69 K N 1.544 121.964 120.400 0.034 0.000 2.270 69 K HA 0.558 4.884 4.320 0.009 0.000 0.276 69 K C 0.007 176.688 176.600 0.135 0.000 1.023 69 K CA -0.014 56.320 56.287 0.079 0.000 0.955 69 K CB 1.260 33.779 32.500 0.032 0.000 0.975 69 K HN 0.151 nan 8.250 nan 0.000 0.471 70 A N 3.952 126.793 122.820 0.036 0.000 3.158 70 A HA 0.169 4.495 4.320 0.009 0.000 0.302 70 A C -1.437 176.144 177.584 -0.006 0.000 1.162 70 A CA -0.800 51.183 52.037 -0.090 0.000 0.824 70 A CB 0.289 18.943 19.000 -0.576 0.000 1.322 70 A HN 0.668 nan 8.150 nan 0.000 0.510 71 D N 1.457 121.873 120.400 0.026 0.000 2.417 71 D HA 0.096 4.741 4.640 0.009 0.000 0.250 71 D C 0.799 177.129 176.300 0.049 0.000 1.166 71 D CA 1.180 55.203 54.000 0.038 0.000 0.881 71 D CB 0.251 41.071 40.800 0.033 0.000 1.164 71 D HN 0.693 nan 8.370 nan 0.000 0.467 72 N N 2.084 120.814 118.700 0.050 0.000 2.708 72 N HA -0.211 4.534 4.740 0.009 0.000 0.255 72 N C 0.677 176.224 175.510 0.061 0.000 1.046 72 N CA -0.155 52.924 53.050 0.048 0.000 0.715 72 N CB -0.600 37.911 38.487 0.040 0.000 0.895 72 N HN 0.565 nan 8.380 nan 0.000 0.545 73 I N -1.067 119.557 120.570 0.089 0.000 3.291 73 I HA 0.113 4.289 4.170 0.009 0.000 0.279 73 I C 0.544 176.662 176.117 0.002 0.000 1.294 73 I CA 0.865 62.232 61.300 0.112 0.000 1.428 73 I CB -0.215 37.971 38.000 0.310 0.000 1.070 73 I HN 0.353 nan 8.210 nan 0.000 0.478 74 A N 3.909 126.725 122.820 -0.006 0.000 2.271 74 A HA 0.678 5.004 4.320 0.009 0.000 0.317 74 A C -2.550 175.018 177.584 -0.025 0.000 1.245 74 A CA -1.474 50.540 52.037 -0.038 0.000 0.857 74 A CB 0.214 19.185 19.000 -0.049 0.000 1.175 74 A HN 0.192 nan 8.150 nan 0.000 0.512 75 P HA 0.264 nan 4.420 nan 0.000 0.281 75 P C 0.310 177.597 177.300 -0.021 0.000 1.249 75 P CA 0.014 63.111 63.100 -0.005 0.000 0.810 75 P CB 1.037 32.740 31.700 0.006 0.000 1.008 76 T N -0.959 113.589 114.554 -0.010 0.000 2.813 76 T HA 0.555 4.910 4.350 0.009 0.000 0.297 76 T C 0.028 174.721 174.700 -0.011 0.000 1.036 76 T CA -0.435 61.620 62.100 -0.075 0.000 1.044 76 T CB 0.265 69.106 68.868 -0.044 0.000 0.993 76 T HN 0.668 nan 8.240 nan 0.000 0.535 77 A N 0.664 123.441 122.820 -0.072 0.000 2.589 77 A HA 0.577 4.903 4.320 0.009 0.000 0.296 77 A C -1.793 175.830 177.584 0.065 0.000 1.062 77 A CA -1.181 50.890 52.037 0.056 0.000 0.686 77 A CB 0.902 19.924 19.000 0.038 0.000 1.282 77 A HN 0.861 nan 8.150 nan 0.000 0.404 78 W N 0.972 122.380 121.300 0.180 0.000 2.469 78 W HA 0.588 5.253 4.660 0.009 0.000 0.320 78 W C -0.598 175.999 176.519 0.131 0.000 1.086 78 W CA -0.267 57.198 57.345 0.201 0.000 1.211 78 W CB 2.232 31.796 29.460 0.174 0.000 1.298 78 W HN 0.465 nan 8.180 nan 0.000 0.525 79 V N 5.525 125.669 119.914 0.384 0.000 2.419 79 V HA 0.360 4.486 4.120 0.009 0.000 0.287 79 V C -2.115 174.134 176.094 0.258 0.000 1.017 79 V CA -2.001 60.450 62.300 0.251 0.000 0.844 79 V CB 1.364 33.280 31.823 0.155 0.000 1.011 79 V HN 0.302 nan 8.190 nan 0.000 0.429 80 P HA 0.414 nan 4.420 nan 0.000 0.287 80 P C -1.328 176.052 177.300 0.134 0.000 1.270 80 P CA -0.562 62.646 63.100 0.180 0.000 0.844 80 P CB 1.613 33.399 31.700 0.143 0.000 1.068 81 N N 1.235 120.007 118.700 0.119 0.000 2.235 81 N HA 0.609 5.355 4.740 0.009 0.000 0.293 81 N C -1.366 174.113 175.510 -0.053 0.000 1.083 81 N CA -0.979 52.097 53.050 0.043 0.000 0.801 81 N CB 1.848 40.456 38.487 0.202 0.000 1.559 81 N HN 0.216 nan 8.380 nan 0.000 0.472 82 M N 1.898 121.353 119.600 -0.242 0.000 2.197 82 M HA 0.360 4.845 4.480 0.009 0.000 0.301 82 M C -2.040 174.019 176.300 -0.402 0.000 0.987 82 M CA -0.123 55.078 55.300 -0.166 0.000 0.921 82 M CB 1.094 33.697 32.600 0.006 0.000 1.569 82 M HN 0.725 nan 8.290 nan 0.000 0.431 83 H N 4.099 123.145 119.070 -0.040 0.000 2.727 83 H HA 0.587 5.149 4.556 0.009 0.000 0.330 83 H C -1.895 173.462 175.328 0.049 0.000 0.986 83 H CA -0.268 55.756 56.048 -0.040 0.000 1.251 83 H CB 1.365 31.068 29.762 -0.100 0.000 1.493 83 H HN 0.597 nan 8.280 nan 0.000 0.515 84 F N 4.038 123.956 119.950 -0.054 0.000 2.539 84 F HA 0.598 5.131 4.527 0.010 0.000 0.318 84 F C -1.519 174.014 175.800 -0.444 0.000 1.135 84 F CA -0.878 57.035 58.000 -0.145 0.000 0.915 84 F CB 1.163 40.123 39.000 -0.067 0.000 1.176 84 F HN 0.280 nan 8.300 nan 0.000 0.440 85 V N 4.304 123.539 119.914 -1.132 0.000 2.789 85 V HA 0.955 5.080 4.120 0.009 0.000 0.311 85 V C -0.834 174.456 176.094 -1.340 0.000 1.073 85 V CA -0.737 60.844 62.300 -1.198 0.000 0.921 85 V CB 1.455 32.558 31.823 -1.200 0.000 1.009 85 V HN 1.051 nan 8.190 nan 0.000 0.426 86 A N 5.323 127.504 122.820 -1.065 0.000 2.540 86 A HA 0.905 5.230 4.320 0.009 0.000 0.297 86 A C -3.227 174.256 177.584 -0.167 0.000 1.056 86 A CA -1.354 50.331 52.037 -0.587 0.000 0.700 86 A CB 2.384 21.130 19.000 -0.424 0.000 1.280 86 A HN 0.553 nan 8.150 nan 0.000 0.398 87 P HA 0.369 nan 4.420 nan 0.000 0.286 87 P C 0.405 177.817 177.300 0.187 0.000 1.269 87 P CA -0.193 62.967 63.100 0.101 0.000 0.787 87 P CB 1.178 32.925 31.700 0.079 0.000 0.920 88 I N 2.188 122.905 120.570 0.245 0.000 2.277 88 I HA -0.137 4.039 4.170 0.009 0.000 0.243 88 I C 1.854 178.073 176.117 0.170 0.000 1.094 88 I CA 1.339 62.771 61.300 0.219 0.000 1.393 88 I CB -0.074 38.068 38.000 0.237 0.000 1.078 88 I HN 0.559 nan 8.210 nan 0.000 0.417 89 N N -1.819 116.995 118.700 0.191 0.000 2.714 89 N HA -0.016 4.730 4.740 0.009 0.000 0.312 89 N C 0.083 175.683 175.510 0.149 0.000 1.297 89 N CA -0.052 53.093 53.050 0.158 0.000 1.582 89 N CB 0.761 39.344 38.487 0.159 0.000 0.778 89 N HN -0.146 nan 8.380 nan 0.000 1.341 90 D N -0.703 119.799 120.400 0.170 0.000 2.460 90 D HA 0.271 4.916 4.640 0.009 0.000 0.263 90 D C 0.219 176.593 176.300 0.123 0.000 1.209 90 D CA 0.307 54.384 54.000 0.127 0.000 0.818 90 D CB 1.349 42.212 40.800 0.104 0.000 1.239 90 D HN 0.402 nan 8.370 nan 0.000 0.530 91 Q N -1.014 118.895 119.800 0.181 0.000 2.089 91 Q HA 0.267 4.612 4.340 0.009 0.000 0.227 91 Q C -0.664 175.312 176.000 -0.041 0.000 0.774 91 Q CA 0.032 55.890 55.803 0.092 0.000 0.960 91 Q CB 1.883 30.725 28.738 0.173 0.000 1.179 91 Q HN -0.010 nan 8.270 nan 0.000 0.460 92 F N -0.439 119.641 119.950 0.217 0.000 2.565 92 F HA 0.732 5.264 4.527 0.007 0.000 0.313 92 F C 0.339 176.249 175.800 0.184 0.000 1.091 92 F CA -0.942 57.189 58.000 0.217 0.000 0.915 92 F CB 2.398 41.502 39.000 0.174 0.000 1.208 92 F HN -0.132 nan 8.300 nan 0.000 0.453 93 G N 1.634 110.666 108.800 0.386 0.000 2.704 93 G HA2 0.573 4.539 3.960 0.009 0.000 0.293 93 G HA3 0.573 4.539 3.960 0.009 0.000 0.293 93 G C -2.261 172.833 174.900 0.323 0.000 1.421 93 G CA -0.744 44.528 45.100 0.287 0.000 0.870 93 G HN 0.704 nan 8.290 nan 0.000 0.492 94 W N 0.210 121.541 121.300 0.051 0.000 3.017 94 W HA 0.886 5.550 4.660 0.008 0.000 0.341 94 W C -0.370 176.121 176.519 -0.047 0.000 1.180 94 W CA -1.310 56.063 57.345 0.047 0.000 1.097 94 W CB 1.286 30.791 29.460 0.074 0.000 1.468 94 W HN 1.474 nan 8.180 nan 0.000 0.584 95 G N -0.241 108.192 108.800 -0.613 0.000 2.489 95 G HA2 0.711 4.676 3.960 0.009 0.000 0.291 95 G HA3 0.711 4.676 3.960 0.009 0.000 0.291 95 G C -2.393 172.267 174.900 -0.400 0.000 1.487 95 G CA -0.089 44.465 45.100 -0.910 0.000 0.795 95 G HN 1.213 nan 8.290 nan 0.000 0.513 96 A N -0.352 122.287 122.820 -0.301 0.000 2.572 96 A HA 1.024 5.349 4.320 0.009 0.000 0.295 96 A C -0.256 177.338 177.584 0.018 0.000 1.072 96 A CA 0.104 52.144 52.037 0.004 0.000 0.691 96 A CB 1.786 20.899 19.000 0.188 0.000 1.291 96 A HN 2.398 nan 8.150 nan 0.000 0.404 97 S N 0.310 116.024 115.700 0.024 0.000 2.537 97 S HA 0.716 5.191 4.470 0.009 0.000 0.271 97 S C -1.189 173.382 174.600 -0.047 0.000 1.148 97 S CA -0.598 57.550 58.200 -0.086 0.000 0.868 97 S CB 0.893 64.001 63.200 -0.154 0.000 1.115 97 S HN 0.782 nan 8.310 nan 0.000 0.461 98 I N 3.023 123.539 120.570 -0.090 0.000 2.355 98 I HA 0.567 4.743 4.170 0.009 0.000 0.288 98 I C -0.025 176.066 176.117 -0.042 0.000 0.999 98 I CA -0.335 60.963 61.300 -0.003 0.000 1.163 98 I CB 1.507 39.534 38.000 0.045 0.000 1.316 98 I HN 0.996 nan 8.210 nan 0.000 0.454 99 T N 1.010 115.571 114.554 0.011 0.000 2.843 99 T HA 0.351 4.707 4.350 0.009 0.000 0.302 99 T C -0.565 174.164 174.700 0.048 0.000 1.232 99 T CA -0.840 61.282 62.100 0.037 0.000 1.009 99 T CB 1.996 70.901 68.868 0.061 0.000 1.254 99 T HN 0.347 nan 8.240 nan 0.000 0.504 100 S N 0.369 116.097 115.700 0.047 0.000 2.505 100 S HA 0.315 4.791 4.470 0.009 0.000 0.280 100 S C 0.543 175.102 174.600 -0.067 0.000 1.197 100 S CA -0.721 57.492 58.200 0.022 0.000 1.138 100 S CB -0.652 62.576 63.200 0.047 0.000 1.010 100 S HN 0.666 nan 8.310 nan 0.000 0.480 101 N N 2.843 121.454 118.700 -0.149 0.000 2.244 101 N HA 0.083 4.828 4.740 0.009 0.000 0.183 101 N C -0.789 174.190 175.510 -0.885 0.000 1.016 101 N CA 1.299 54.015 53.050 -0.558 0.000 0.866 101 N CB 0.072 38.182 38.487 -0.627 0.000 0.980 101 N HN 0.636 nan 8.380 nan 0.000 0.430 102 Y N -2.076 118.215 120.300 -0.014 0.000 2.534 102 Y HA 0.663 5.219 4.550 0.009 0.000 0.345 102 Y C 0.138 176.041 175.900 0.004 0.000 1.031 102 Y CA -1.503 56.596 58.100 -0.001 0.000 1.022 102 Y CB 2.202 40.654 38.460 -0.013 0.000 1.292 102 Y HN -0.180 nan 8.280 nan 0.000 0.459 103 G N 1.693 110.588 108.800 0.158 0.000 2.715 103 G HA2 0.516 4.482 3.960 0.009 0.000 0.297 103 G HA3 0.516 4.482 3.960 0.009 0.000 0.297 103 G C -2.697 172.238 174.900 0.057 0.000 1.386 103 G CA -0.569 44.581 45.100 0.083 0.000 1.157 103 G HN 0.602 nan 8.290 nan 0.000 0.585 104 L N 1.753 122.993 121.223 0.028 0.000 2.431 104 L HA 0.993 5.338 4.340 0.009 0.000 0.266 104 L C -0.564 176.283 176.870 -0.040 0.000 0.978 104 L CA -0.667 54.168 54.840 -0.007 0.000 0.822 104 L CB 2.124 44.178 42.059 -0.009 0.000 1.310 104 L HN 1.494 nan 8.230 nan 0.000 0.409 105 A N 2.361 125.144 122.820 -0.061 0.000 2.500 105 A HA 0.703 5.029 4.320 0.009 0.000 0.291 105 A C -0.769 176.747 177.584 -0.112 0.000 1.048 105 A CA 0.130 52.117 52.037 -0.083 0.000 0.791 105 A CB 1.095 20.064 19.000 -0.053 0.000 1.309 105 A HN 0.998 nan 8.150 nan 0.000 0.397 106 T N -0.786 113.664 114.554 -0.174 0.000 2.900 106 T HA 0.833 5.189 4.350 0.009 0.000 0.295 106 T C -0.959 173.552 174.700 -0.314 0.000 1.044 106 T CA -0.558 61.395 62.100 -0.244 0.000 0.995 106 T CB 2.192 70.857 68.868 -0.338 0.000 1.072 106 T HN 0.849 nan 8.240 nan 0.000 0.473 107 E N 2.305 122.326 120.200 -0.299 0.000 2.291 107 E HA 0.418 4.773 4.350 0.009 0.000 0.276 107 E C -1.647 174.919 176.600 -0.056 0.000 0.896 107 E CA -0.702 55.563 56.400 -0.224 0.000 0.774 107 E CB 1.725 31.383 29.700 -0.070 0.000 1.227 107 E HN 0.714 nan 8.360 nan 0.000 0.413 108 F N 1.652 121.556 119.950 -0.077 0.000 2.518 108 F HA 0.439 4.971 4.527 0.009 0.000 0.338 108 F C 1.294 177.106 175.800 0.020 0.000 1.065 108 F CA -1.254 56.680 58.000 -0.110 0.000 1.012 108 F CB 1.311 40.149 39.000 -0.270 0.000 1.297 108 F HN 0.348 nan 8.300 nan 0.000 0.489 109 N N 0.537 119.385 118.700 0.246 0.000 2.408 109 N HA -0.003 4.743 4.740 0.009 0.000 0.260 109 N C -0.067 175.534 175.510 0.151 0.000 1.242 109 N CA -0.655 52.492 53.050 0.162 0.000 0.959 109 N CB 0.852 39.404 38.487 0.108 0.000 1.201 109 N HN 0.593 nan 8.380 nan 0.000 0.511 110 D N 0.518 120.904 120.400 -0.023 0.000 2.123 110 D HA -0.115 4.531 4.640 0.009 0.000 0.196 110 D C 1.011 177.155 176.300 -0.260 0.000 0.992 110 D CA 1.568 55.345 54.000 -0.371 0.000 0.833 110 D CB -0.095 40.468 40.800 -0.395 0.000 0.954 110 D HN 0.617 nan 8.370 nan 0.000 0.455 111 T N -1.262 113.250 114.554 -0.071 0.000 3.389 111 T HA 0.119 4.475 4.350 0.009 0.000 0.238 111 T C -0.297 174.451 174.700 0.078 0.000 1.178 111 T CA -0.783 61.309 62.100 -0.014 0.000 1.117 111 T CB -0.833 68.016 68.868 -0.031 0.000 1.177 111 T HN -0.090 nan 8.240 nan 0.000 0.653 112 Y N 1.768 122.073 120.300 0.007 0.000 2.327 112 Y HA 0.586 5.142 4.550 0.009 0.000 0.336 112 Y C 1.359 177.246 175.900 -0.022 0.000 1.035 112 Y CA -1.170 56.915 58.100 -0.025 0.000 1.165 112 Y CB 1.039 39.488 38.460 -0.018 0.000 1.181 112 Y HN 0.432 nan 8.280 nan 0.000 0.494 113 A N 4.063 126.571 122.820 -0.520 0.000 1.927 113 A HA -0.165 4.160 4.320 0.009 0.000 0.220 113 A C 1.681 179.065 177.584 -0.333 0.000 1.185 113 A CA 1.912 53.729 52.037 -0.366 0.000 0.639 113 A CB -1.209 17.549 19.000 -0.405 0.000 0.820 113 A HN 1.043 nan 8.150 nan 0.000 0.451 114 G N -1.057 107.327 108.800 -0.693 0.000 4.464 114 G HA2 0.432 4.398 3.960 0.009 0.000 0.297 114 G HA3 0.432 4.398 3.960 0.009 0.000 0.297 114 G C 0.597 175.650 174.900 0.255 0.000 1.342 114 G CA 0.468 45.250 45.100 -0.530 0.000 1.335 114 G HN 0.673 nan 8.290 nan 0.000 0.609 115 G N -0.037 108.954 108.800 0.319 0.000 3.262 115 G HA2 0.175 4.140 3.960 0.009 0.000 0.228 115 G HA3 0.175 4.140 3.960 0.009 0.000 0.228 115 G C 1.134 176.208 174.900 0.290 0.000 1.197 115 G CA 0.267 45.629 45.100 0.437 0.000 0.819 115 G HN 0.406 nan 8.290 nan 0.000 0.531 116 S N -0.296 115.545 115.700 0.234 0.000 2.501 116 S HA 0.046 4.521 4.470 0.009 0.000 0.220 116 S C 1.161 175.856 174.600 0.159 0.000 0.997 116 S CA 0.652 58.976 58.200 0.207 0.000 0.919 116 S CB 0.530 63.902 63.200 0.286 0.000 0.778 116 S HN 0.613 nan 8.310 nan 0.000 0.523 117 V N -2.006 118.007 119.914 0.165 0.000 2.719 117 V HA 0.844 4.970 4.120 0.009 0.000 0.330 117 V C 0.029 176.181 176.094 0.096 0.000 1.224 117 V CA -0.192 62.165 62.300 0.096 0.000 1.314 117 V CB 0.207 32.090 31.823 0.100 0.000 1.416 117 V HN 0.187 nan 8.190 nan 0.000 0.651 118 G N -0.575 108.290 108.800 0.109 0.000 4.003 118 G HA2 0.430 4.395 3.960 0.009 0.000 0.234 118 G HA3 0.430 4.395 3.960 0.009 0.000 0.234 118 G C 0.285 175.259 174.900 0.124 0.000 3.841 118 G CA 0.304 45.459 45.100 0.092 0.000 0.584 118 G HN 0.916 nan 8.290 nan 0.000 0.240 119 G N 0.406 109.170 108.800 -0.060 0.000 2.535 119 G HA2 0.474 4.439 3.960 0.009 0.000 0.210 119 G HA3 0.474 4.439 3.960 0.009 0.000 0.210 119 G C 0.329 175.178 174.900 -0.085 0.000 1.593 119 G CA 1.206 46.273 45.100 -0.055 0.000 0.948 119 G HN 0.675 nan 8.290 nan 0.000 0.476 120 T N -0.193 114.264 114.554 -0.163 0.000 2.893 120 T HA 0.604 4.960 4.350 0.009 0.000 0.293 120 T C -1.180 173.408 174.700 -0.188 0.000 1.027 120 T CA -0.312 61.697 62.100 -0.152 0.000 0.988 120 T CB 2.092 70.928 68.868 -0.055 0.000 1.043 120 T HN 0.179 nan 8.240 nan 0.000 0.461 121 T N 2.638 117.074 114.554 -0.197 0.000 3.103 121 T HA 0.390 4.745 4.350 0.009 0.000 0.352 121 T C -1.273 173.348 174.700 -0.133 0.000 1.048 121 T CA -0.651 61.346 62.100 -0.172 0.000 1.175 121 T CB 0.569 69.317 68.868 -0.201 0.000 1.029 121 T HN 0.477 nan 8.240 nan 0.000 0.498 122 D N 2.057 122.393 120.400 -0.106 0.000 2.192 122 D HA 0.680 5.326 4.640 0.009 0.000 0.246 122 D C -0.761 175.494 176.300 -0.076 0.000 1.042 122 D CA -0.346 53.606 54.000 -0.081 0.000 0.847 122 D CB 1.687 42.446 40.800 -0.068 0.000 1.186 122 D HN 0.294 nan 8.370 nan 0.000 0.461 123 L N 1.958 123.149 121.223 -0.054 0.000 2.617 123 L HA 0.312 4.657 4.340 0.009 0.000 0.259 123 L C -1.239 175.614 176.870 -0.028 0.000 0.995 123 L CA -0.317 54.499 54.840 -0.038 0.000 0.899 123 L CB 1.072 43.124 42.059 -0.012 0.000 1.181 123 L HN 0.303 nan 8.230 nan 0.000 0.437 124 E N 2.112 122.277 120.200 -0.059 0.000 2.216 124 E HA 0.603 4.958 4.350 0.009 0.000 0.279 124 E C -0.903 175.647 176.600 -0.083 0.000 0.997 124 E CA -0.461 55.908 56.400 -0.053 0.000 0.817 124 E CB 1.864 31.529 29.700 -0.059 0.000 1.096 124 E HN 0.401 nan 8.360 nan 0.000 0.393 125 T N 2.878 117.415 114.554 -0.029 0.000 2.893 125 T HA 0.497 4.852 4.350 0.009 0.000 0.291 125 T C -0.920 173.783 174.700 0.004 0.000 1.028 125 T CA -0.669 61.413 62.100 -0.029 0.000 0.995 125 T CB 1.072 69.973 68.868 0.056 0.000 1.051 125 T HN 0.387 nan 8.240 nan 0.000 0.470 126 M N 3.399 122.997 119.600 -0.004 0.000 2.327 126 M HA 0.520 5.006 4.480 0.009 0.000 0.298 126 M C -1.767 174.575 176.300 0.070 0.000 1.065 126 M CA -0.696 54.631 55.300 0.045 0.000 0.916 126 M CB 1.635 34.276 32.600 0.067 0.000 1.630 126 M HN 0.392 nan 8.290 nan 0.000 0.442 127 N N 5.257 124.011 118.700 0.090 0.000 2.417 127 N HA 0.486 5.231 4.740 0.009 0.000 0.274 127 N C -1.926 173.672 175.510 0.146 0.000 0.987 127 N CA -0.263 52.858 53.050 0.120 0.000 0.912 127 N CB 1.626 40.163 38.487 0.084 0.000 1.177 127 N HN 0.782 nan 8.380 nan 0.000 0.490 128 L N 3.124 124.480 121.223 0.221 0.000 2.276 128 L HA 0.386 4.732 4.340 0.009 0.000 0.286 128 L C -0.189 176.813 176.870 0.220 0.000 1.024 128 L CA -0.717 54.261 54.840 0.230 0.000 0.826 128 L CB 1.020 43.269 42.059 0.316 0.000 1.211 128 L HN 0.508 nan 8.230 nan 0.000 0.422 129 N N 4.364 123.167 118.700 0.171 0.000 2.346 129 N HA 0.580 5.325 4.740 0.009 0.000 0.289 129 N C -1.706 173.916 175.510 0.188 0.000 1.027 129 N CA -0.499 52.654 53.050 0.173 0.000 0.864 129 N CB 1.821 40.372 38.487 0.108 0.000 1.370 129 N HN 0.522 nan 8.380 nan 0.000 0.481 130 L N 2.840 124.212 121.223 0.249 0.000 2.362 130 L HA 0.757 5.103 4.340 0.009 0.000 0.275 130 L C -1.016 176.049 176.870 0.326 0.000 0.998 130 L CA -0.257 54.761 54.840 0.298 0.000 0.820 130 L CB 1.338 43.580 42.059 0.305 0.000 1.270 130 L HN 0.933 nan 8.230 nan 0.000 0.415 131 S N 2.308 118.190 115.700 0.302 0.000 2.588 131 S HA 0.882 5.357 4.470 0.009 0.000 0.269 131 S C -0.729 174.047 174.600 0.294 0.000 1.157 131 S CA -0.478 57.895 58.200 0.289 0.000 0.824 131 S CB 1.649 64.954 63.200 0.175 0.000 1.126 131 S HN 0.824 nan 8.310 nan 0.000 0.464 132 G N -0.422 108.561 108.800 0.304 0.000 2.519 132 G HA2 0.839 4.805 3.960 0.009 0.000 0.307 132 G HA3 0.839 4.805 3.960 0.009 0.000 0.307 132 G C -0.885 174.180 174.900 0.276 0.000 1.266 132 G CA -0.595 44.698 45.100 0.322 0.000 0.970 132 G HN 1.295 nan 8.290 nan 0.000 0.481 133 A N 0.491 123.472 122.820 0.269 0.000 2.413 133 A HA 0.803 5.129 4.320 0.009 0.000 0.307 133 A C -1.697 176.036 177.584 0.247 0.000 1.087 133 A CA -0.746 51.431 52.037 0.233 0.000 0.750 133 A CB 1.536 20.625 19.000 0.149 0.000 1.296 133 A HN 1.082 nan 8.150 nan 0.000 0.423 134 Y N 1.222 121.559 120.300 0.062 0.000 2.446 134 Y HA 0.699 5.253 4.550 0.006 0.000 0.345 134 Y C -0.047 175.861 175.900 0.014 0.000 0.984 134 Y CA -0.929 57.084 58.100 -0.144 0.000 1.058 134 Y CB 1.347 39.712 38.460 -0.159 0.000 1.220 134 Y HN 0.824 nan 8.280 nan 0.000 0.455 135 R N 6.404 126.518 120.500 -0.643 0.000 2.494 135 R HA 0.425 4.771 4.340 0.009 0.000 0.305 135 R C -1.248 174.496 176.300 -0.926 0.000 0.959 135 R CA -0.674 55.086 56.100 -0.566 0.000 0.864 135 R CB 1.411 31.580 30.300 -0.219 0.000 1.159 135 R HN 0.883 nan 8.270 nan 0.000 0.446 136 L N 2.879 123.769 121.223 -0.554 0.000 3.229 136 L HA 0.521 4.866 4.340 0.009 0.000 0.286 136 L C -1.027 175.841 176.870 -0.003 0.000 1.239 136 L CA -0.040 54.632 54.840 -0.280 0.000 1.035 136 L CB 0.136 42.128 42.059 -0.112 0.000 1.408 136 L HN 0.825 nan 8.230 nan 0.000 0.593 137 N N -1.135 117.573 118.700 0.014 0.000 4.851 137 N HA -0.012 4.734 4.740 0.009 0.000 0.190 137 N C -0.432 175.122 175.510 0.075 0.000 1.101 137 N CA -0.227 52.876 53.050 0.088 0.000 0.958 137 N CB 0.315 38.916 38.487 0.190 0.000 1.570 137 N HN -0.029 nan 8.380 nan 0.000 0.601 138 N N 0.944 119.683 118.700 0.066 0.000 2.322 138 N HA -0.215 4.530 4.740 0.009 0.000 0.189 138 N C 1.121 176.651 175.510 0.033 0.000 1.012 138 N CA 1.895 54.967 53.050 0.036 0.000 0.880 138 N CB -0.125 38.385 38.487 0.039 0.000 0.967 138 N HN 0.526 nan 8.380 nan 0.000 0.439 139 A N -0.193 122.696 122.820 0.115 0.000 1.969 139 A HA 0.153 4.479 4.320 0.009 0.000 0.205 139 A C 0.107 177.700 177.584 0.016 0.000 1.364 139 A CA -0.202 51.900 52.037 0.108 0.000 0.756 139 A CB -0.272 18.923 19.000 0.325 0.000 0.988 139 A HN 0.169 nan 8.150 nan 0.000 0.490 140 W N 1.118 122.431 121.300 0.022 0.000 2.316 140 W HA 0.643 5.309 4.660 0.010 0.000 0.311 140 W C -0.316 176.026 176.519 -0.296 0.000 1.217 140 W CA 0.099 57.359 57.345 -0.141 0.000 1.199 140 W CB 1.087 30.482 29.460 -0.108 0.000 1.202 140 W HN 0.086 nan 8.180 nan 0.000 0.528 141 S N 2.859 118.341 115.700 -0.365 0.000 2.548 141 S HA 0.673 5.149 4.470 0.009 0.000 0.276 141 S C -1.535 172.795 174.600 -0.450 0.000 1.129 141 S CA -0.819 57.204 58.200 -0.296 0.000 0.931 141 S CB 1.011 64.113 63.200 -0.164 0.000 1.068 141 S HN 0.146 nan 8.310 nan 0.000 0.480 142 F N 0.863 120.850 119.950 0.062 0.000 2.529 142 F HA 0.762 5.293 4.527 0.008 0.000 0.320 142 F C 0.679 176.564 175.800 0.142 0.000 1.118 142 F CA -0.867 57.217 58.000 0.139 0.000 0.915 142 F CB 1.665 40.784 39.000 0.198 0.000 1.161 142 F HN 0.690 nan 8.300 nan 0.000 0.445 143 G N 2.293 111.260 108.800 0.278 0.000 2.453 143 G HA2 0.753 4.719 3.960 0.009 0.000 0.323 143 G HA3 0.753 4.719 3.960 0.009 0.000 0.323 143 G C -2.031 172.991 174.900 0.202 0.000 1.198 143 G CA -0.945 44.283 45.100 0.214 0.000 0.959 143 G HN 0.841 nan 8.290 nan 0.000 0.482 144 L N 0.981 122.308 121.223 0.173 0.000 2.513 144 L HA 0.863 5.209 4.340 0.009 0.000 0.261 144 L C -0.218 176.680 176.870 0.046 0.000 0.945 144 L CA -0.444 54.456 54.840 0.100 0.000 0.848 144 L CB 2.047 44.165 42.059 0.098 0.000 1.334 144 L HN 0.909 nan 8.230 nan 0.000 0.407 145 G N 2.158 110.891 108.800 -0.112 0.000 2.725 145 G HA2 0.733 4.699 3.960 0.009 0.000 0.288 145 G HA3 0.733 4.699 3.960 0.009 0.000 0.288 145 G C -2.074 172.580 174.900 -0.410 0.000 1.399 145 G CA -0.611 44.444 45.100 -0.075 0.000 0.859 145 G HN 0.387 nan 8.290 nan 0.000 0.479 146 F N -0.256 119.799 119.950 0.175 0.000 2.551 146 F HA 0.544 5.076 4.527 0.008 0.000 0.316 146 F C -0.211 175.698 175.800 0.182 0.000 1.089 146 F CA -1.018 57.096 58.000 0.189 0.000 0.915 146 F CB 2.678 41.764 39.000 0.142 0.000 1.186 146 F HN 0.230 nan 8.300 nan 0.000 0.456 147 N N 1.026 119.929 118.700 0.339 0.000 2.269 147 N HA 0.749 5.494 4.740 0.009 0.000 0.304 147 N C -1.400 174.368 175.510 0.429 0.000 1.072 147 N CA -0.851 52.380 53.050 0.302 0.000 0.802 147 N CB 2.155 40.751 38.487 0.181 0.000 1.348 147 N HN 0.703 nan 8.380 nan 0.000 0.484 148 A N 1.240 124.332 122.820 0.453 0.000 2.310 148 A HA 0.607 4.933 4.320 0.009 0.000 0.304 148 A C -0.911 176.959 177.584 0.476 0.000 1.231 148 A CA -0.569 51.847 52.037 0.631 0.000 0.799 148 A CB 0.478 19.899 19.000 0.702 0.000 1.162 148 A HN 0.446 nan 8.150 nan 0.000 0.486 149 V N 3.057 123.135 119.914 0.274 0.000 2.435 149 V HA 0.281 4.407 4.120 0.009 0.000 0.290 149 V C -0.933 175.142 176.094 -0.032 0.000 1.030 149 V CA -0.444 61.925 62.300 0.115 0.000 0.881 149 V CB 1.418 33.257 31.823 0.027 0.000 0.983 149 V HN 0.766 nan 8.190 nan 0.000 0.445 150 Y N 4.575 124.588 120.300 -0.478 0.000 2.353 150 Y HA 0.696 5.251 4.550 0.009 0.000 0.340 150 Y C 0.162 175.797 175.900 -0.441 0.000 0.972 150 Y CA -1.304 56.223 58.100 -0.954 0.000 1.157 150 Y CB 1.090 38.675 38.460 -1.459 0.000 1.157 150 Y HN 0.667 nan 8.280 nan 0.000 0.495 151 A N 7.751 130.242 122.820 -0.548 0.000 2.273 151 A HA 0.697 5.023 4.320 0.009 0.000 0.315 151 A C -0.683 176.663 177.584 -0.396 0.000 1.256 151 A CA -0.932 50.904 52.037 -0.335 0.000 0.851 151 A CB 0.506 19.450 19.000 -0.093 0.000 1.172 151 A HN 0.819 nan 8.150 nan 0.000 0.508 152 R N 1.851 122.114 120.500 -0.396 0.000 2.310 152 R HA 0.618 4.963 4.340 0.009 0.000 0.324 152 R C -0.491 175.676 176.300 -0.221 0.000 0.955 152 R CA -0.199 55.679 56.100 -0.371 0.000 0.830 152 R CB 1.908 31.985 30.300 -0.371 0.000 1.154 152 R HN 0.750 nan 8.270 nan 0.000 0.458 153 A N 3.107 125.749 122.820 -0.296 0.000 2.365 153 A HA 0.571 4.897 4.320 0.009 0.000 0.318 153 A C -0.893 176.526 177.584 -0.275 0.000 1.091 153 A CA -0.735 51.165 52.037 -0.228 0.000 0.763 153 A CB 1.550 20.472 19.000 -0.130 0.000 1.248 153 A HN 0.619 nan 8.150 nan 0.000 0.442 154 K N 2.304 122.590 120.400 -0.191 0.000 2.443 154 K HA 0.720 5.045 4.320 0.009 0.000 0.252 154 K C -1.966 174.529 176.600 -0.175 0.000 0.933 154 K CA -0.405 55.766 56.287 -0.192 0.000 0.792 154 K CB 1.269 33.692 32.500 -0.128 0.000 1.185 154 K HN 0.686 nan 8.250 nan 0.000 0.425 155 I N 3.120 123.561 120.570 -0.214 0.000 2.534 155 I HA 0.295 4.470 4.170 0.009 0.000 0.288 155 I C -1.011 174.987 176.117 -0.199 0.000 1.077 155 I CA -0.575 60.613 61.300 -0.187 0.000 1.051 155 I CB 2.266 40.170 38.000 -0.161 0.000 1.234 155 I HN 0.587 nan 8.210 nan 0.000 0.425 156 E N 5.868 125.942 120.200 -0.210 0.000 2.263 156 E HA 0.553 4.909 4.350 0.009 0.000 0.268 156 E C -1.277 175.050 176.600 -0.455 0.000 0.884 156 E CA -1.025 55.188 56.400 -0.311 0.000 0.766 156 E CB 2.473 31.997 29.700 -0.293 0.000 1.196 156 E HN 0.283 nan 8.360 nan 0.000 0.416 157 R N 2.275 122.464 120.500 -0.518 0.000 2.686 157 R HA 0.568 4.914 4.340 0.009 0.000 0.283 157 R C -1.103 174.894 176.300 -0.505 0.000 0.978 157 R CA -0.634 55.222 56.100 -0.406 0.000 0.897 157 R CB 1.042 31.255 30.300 -0.145 0.000 1.192 157 R HN 0.435 nan 8.270 nan 0.000 0.457 158 F N -0.817 119.190 119.950 0.095 0.000 2.613 158 F HA 0.478 5.011 4.527 0.009 0.000 0.342 158 F C 1.426 177.286 175.800 0.100 0.000 1.066 158 F CA -1.030 57.025 58.000 0.092 0.000 1.002 158 F CB 1.287 40.346 39.000 0.098 0.000 1.319 158 F HN 0.590 nan 8.300 nan 0.000 0.495 159 A N 0.655 123.666 122.820 0.318 0.000 2.239 159 A HA 0.331 4.656 4.320 0.009 0.000 0.209 159 A C 1.708 179.410 177.584 0.197 0.000 1.171 159 A CA 0.951 53.111 52.037 0.205 0.000 0.768 159 A CB -1.535 17.555 19.000 0.150 0.000 0.790 159 A HN 1.218 nan 8.150 nan 0.000 0.478 160 G N 1.197 110.133 108.800 0.227 0.000 2.702 160 G HA2 -0.446 3.520 3.960 0.009 0.000 0.342 160 G HA3 -0.446 3.520 3.960 0.009 0.000 0.342 160 G C 0.333 175.301 174.900 0.114 0.000 1.258 160 G CA 1.241 46.441 45.100 0.167 0.000 0.990 160 G HN 1.144 nan 8.290 nan 0.000 0.548 161 D N 0.014 120.495 120.400 0.135 0.000 2.804 161 D HA 0.436 5.081 4.640 0.009 0.000 0.308 161 D C 1.794 178.164 176.300 0.116 0.000 1.371 161 D CA -0.123 53.938 54.000 0.101 0.000 0.823 161 D CB -0.143 40.702 40.800 0.075 0.000 1.126 161 D HN 0.470 nan 8.370 nan 0.000 0.467 162 L N 0.403 121.706 121.223 0.133 0.000 1.994 162 L HA -0.009 4.336 4.340 0.009 0.000 0.208 162 L C 2.606 179.508 176.870 0.053 0.000 1.071 162 L CA 1.835 56.734 54.840 0.098 0.000 0.745 162 L CB -0.758 41.365 42.059 0.107 0.000 0.892 162 L HN 0.391 nan 8.230 nan 0.000 0.431 163 G N -0.821 108.011 108.800 0.052 0.000 2.507 163 G HA2 -0.295 3.671 3.960 0.009 0.000 0.221 163 G HA3 -0.295 3.671 3.960 0.009 0.000 0.221 163 G C 1.482 176.395 174.900 0.021 0.000 1.119 163 G CA 0.585 45.705 45.100 0.033 0.000 0.751 163 G HN 0.455 nan 8.290 nan 0.000 0.574 164 Q N -0.764 119.049 119.800 0.023 0.000 2.369 164 Q HA 0.212 4.558 4.340 0.009 0.000 0.206 164 Q C 2.372 178.371 176.000 -0.003 0.000 0.963 164 Q CA 0.310 56.118 55.803 0.010 0.000 0.894 164 Q CB 0.020 28.765 28.738 0.011 0.000 0.965 164 Q HN 0.479 nan 8.270 nan 0.000 0.475 165 L N -1.212 120.008 121.223 -0.005 0.000 2.286 165 L HA -0.023 4.322 4.340 0.009 0.000 0.203 165 L C 2.101 178.958 176.870 -0.021 0.000 1.068 165 L CA 0.192 55.015 54.840 -0.029 0.000 0.811 165 L CB -0.092 41.931 42.059 -0.060 0.000 0.989 165 L HN 0.014 nan 8.230 nan 0.000 0.467 166 V N 0.687 120.597 119.914 -0.007 0.000 2.392 166 V HA -0.319 3.806 4.120 0.009 0.000 0.249 166 V C 2.682 178.774 176.094 -0.004 0.000 1.059 166 V CA 1.915 64.213 62.300 -0.003 0.000 1.051 166 V CB -1.035 30.794 31.823 0.008 0.000 0.658 166 V HN 0.462 nan 8.190 nan 0.000 0.455 167 A N 0.895 123.714 122.820 -0.002 0.000 1.821 167 A HA -0.064 4.261 4.320 0.009 0.000 0.215 167 A C 2.509 180.088 177.584 -0.008 0.000 1.216 167 A CA 1.794 53.829 52.037 -0.003 0.000 0.615 167 A CB -1.659 17.340 19.000 -0.001 0.000 0.862 167 A HN 0.528 nan 8.150 nan 0.000 0.450 168 G N -1.168 107.625 108.800 -0.012 0.000 2.581 168 G HA2 -0.328 3.637 3.960 0.009 0.000 0.223 168 G HA3 -0.328 3.637 3.960 0.009 0.000 0.223 168 G C 1.545 176.434 174.900 -0.018 0.000 1.094 168 G CA 1.727 46.818 45.100 -0.016 0.000 0.736 168 G HN 0.585 nan 8.290 nan 0.000 0.588 169 Q N 0.281 120.070 119.800 -0.018 0.000 2.008 169 Q HA 0.118 4.463 4.340 0.009 0.000 0.196 169 Q C 2.539 178.531 176.000 -0.012 0.000 0.973 169 Q CA 0.935 56.728 55.803 -0.018 0.000 0.826 169 Q CB -0.350 28.377 28.738 -0.019 0.000 0.894 169 Q HN 0.517 nan 8.270 nan 0.000 0.439 170 I N 0.304 120.869 120.570 -0.009 0.000 2.423 170 I HA -0.180 3.996 4.170 0.009 0.000 0.254 170 I C 0.693 176.806 176.117 -0.006 0.000 1.151 170 I CA 0.566 61.862 61.300 -0.006 0.000 1.421 170 I CB -0.252 37.746 38.000 -0.003 0.000 1.079 170 I HN 0.265 nan 8.210 nan 0.000 0.431 171 M N 1.058 120.653 119.600 -0.008 0.000 3.607 171 M HA 0.104 4.589 4.480 0.009 0.000 0.206 171 M C 0.874 177.169 176.300 -0.009 0.000 1.314 171 M CA 0.860 56.156 55.300 -0.008 0.000 1.526 171 M CB -0.425 32.170 32.600 -0.008 0.000 1.101 171 M HN 0.401 nan 8.290 nan 0.000 0.539 172 Q N -0.769 119.025 119.800 -0.009 0.000 1.773 172 Q HA 0.051 4.396 4.340 0.009 0.000 0.185 172 Q C 0.022 176.017 176.000 -0.008 0.000 0.660 172 Q CA 0.088 55.885 55.803 -0.010 0.000 0.761 172 Q CB 0.584 29.315 28.738 -0.013 0.000 1.213 172 Q HN 0.492 nan 8.270 nan 0.000 0.399 173 S N 0.826 116.522 115.700 -0.007 0.000 2.632 173 S HA 0.318 4.794 4.470 0.009 0.000 0.267 173 S C -1.553 173.044 174.600 -0.005 0.000 1.276 173 S CA -0.770 57.427 58.200 -0.006 0.000 0.998 173 S CB 0.948 64.145 63.200 -0.005 0.000 0.953 173 S HN 0.125 nan 8.310 nan 0.000 0.547 174 P HA -0.103 nan 4.420 nan 0.000 0.218 174 P C 0.995 178.294 177.300 -0.002 0.000 1.146 174 P CA 1.494 64.592 63.100 -0.003 0.000 0.813 174 P CB -0.353 31.346 31.700 -0.002 0.000 0.778 175 A N -0.246 122.572 122.820 -0.002 0.000 2.258 175 A HA 0.220 4.546 4.320 0.009 0.000 0.206 175 A C 2.127 179.710 177.584 -0.002 0.000 1.222 175 A CA 0.806 52.842 52.037 -0.001 0.000 0.822 175 A CB -1.428 17.572 19.000 -0.001 0.000 0.804 175 A HN 0.287 nan 8.150 nan 0.000 0.483 176 G N -0.476 108.323 108.800 -0.003 0.000 2.605 176 G HA2 -0.135 3.831 3.960 0.009 0.000 0.215 176 G HA3 -0.135 3.831 3.960 0.009 0.000 0.215 176 G C 1.331 176.229 174.900 -0.002 0.000 1.279 176 G CA 0.938 46.036 45.100 -0.003 0.000 0.831 176 G HN 0.444 nan 8.290 nan 0.000 0.560 177 Q N 0.561 120.360 119.800 -0.002 0.000 2.118 177 Q HA -0.074 4.271 4.340 0.009 0.000 0.211 177 Q C 1.587 177.586 176.000 -0.001 0.000 0.998 177 Q CA 1.146 56.948 55.803 -0.002 0.000 0.872 177 Q CB -1.400 27.336 28.738 -0.002 0.000 0.925 177 Q HN 0.410 nan 8.270 nan 0.000 0.414 178 T N 1.685 116.238 114.554 -0.001 0.000 2.830 178 T HA -0.123 4.232 4.350 0.009 0.000 0.282 178 T C 1.127 175.826 174.700 -0.000 0.000 1.024 178 T CA 0.779 62.879 62.100 -0.000 0.000 1.144 178 T CB 0.283 69.151 68.868 0.000 0.000 1.035 178 T HN 0.502 nan 8.240 nan 0.000 0.507 179 Q N 1.951 121.751 119.800 0.000 0.000 2.392 179 Q HA 0.060 4.405 4.340 0.009 0.000 0.203 179 Q C 1.724 177.725 176.000 0.001 0.000 0.917 179 Q CA 0.079 55.882 55.803 0.001 0.000 0.939 179 Q CB 0.174 28.912 28.738 0.000 0.000 1.063 179 Q HN 0.475 nan 8.270 nan 0.000 0.516 180 Q N 0.408 120.208 119.800 0.001 0.000 2.389 180 Q HA 0.041 4.386 4.340 0.009 0.000 0.204 180 Q C 1.533 177.535 176.000 0.002 0.000 0.944 180 Q CA 1.323 57.127 55.803 0.002 0.000 0.908 180 Q CB 0.394 29.134 28.738 0.002 0.000 1.002 180 Q HN 0.596 nan 8.270 nan 0.000 0.493 181 G N 0.352 109.153 108.800 0.002 0.000 2.719 181 G HA2 -0.169 3.797 3.960 0.009 0.000 0.211 181 G HA3 -0.169 3.797 3.960 0.009 0.000 0.211 181 G C 1.289 176.190 174.900 0.002 0.000 1.140 181 G CA 0.487 45.588 45.100 0.002 0.000 0.790 181 G HN 0.462 nan 8.290 nan 0.000 0.529 182 Q N 0.791 120.592 119.800 0.001 0.000 2.133 182 Q HA -0.122 4.223 4.340 0.009 0.000 0.208 182 Q C 2.468 178.469 176.000 0.002 0.000 0.991 182 Q CA 2.176 57.980 55.803 0.001 0.000 0.867 182 Q CB -0.573 28.166 28.738 0.001 0.000 0.911 182 Q HN 0.285 nan 8.270 nan 0.000 0.417 183 A N 1.778 124.600 122.820 0.003 0.000 1.849 183 A HA -0.182 4.143 4.320 0.009 0.000 0.217 183 A C 2.246 179.833 177.584 0.005 0.000 1.202 183 A CA 1.689 53.728 52.037 0.004 0.000 0.629 183 A CB -0.845 18.158 19.000 0.005 0.000 0.834 183 A HN 0.454 nan 8.150 nan 0.000 0.447 184 L N -0.700 120.526 121.223 0.005 0.000 2.081 184 L HA -0.250 4.095 4.340 0.009 0.000 0.212 184 L C 3.064 179.936 176.870 0.004 0.000 1.080 184 L CA 2.062 56.905 54.840 0.005 0.000 0.754 184 L CB -1.908 40.153 42.059 0.005 0.000 0.893 184 L HN 0.517 nan 8.230 nan 0.000 0.433 185 A N -0.123 122.698 122.820 0.003 0.000 1.852 185 A HA -0.123 4.202 4.320 0.009 0.000 0.217 185 A C 1.914 179.499 177.584 0.002 0.000 1.215 185 A CA 2.074 54.112 52.037 0.001 0.000 0.641 185 A CB -0.809 18.191 19.000 -0.000 0.000 0.838 185 A HN 0.430 nan 8.150 nan 0.000 0.450 186 A N -3.407 119.414 122.820 0.003 0.000 2.918 186 A HA 0.433 4.759 4.320 0.009 0.000 0.217 186 A C 1.569 179.156 177.584 0.006 0.000 1.936 186 A CA 1.245 53.284 52.037 0.004 0.000 0.878 186 A CB -0.808 18.193 19.000 0.003 0.000 1.828 186 A HN 1.207 nan 8.150 nan 0.000 0.716 187 T N -2.066 112.492 114.554 0.007 0.000 10.123 187 T HA -0.323 4.033 4.350 0.009 0.000 0.405 187 T C 1.360 176.068 174.700 0.013 0.000 1.550 187 T CA 2.783 64.889 62.100 0.010 0.000 2.509 187 T CB -1.742 67.132 68.868 0.009 0.000 2.883 187 T HN 1.614 nan 8.240 nan 0.000 1.132 188 A N 0.469 123.297 122.820 0.013 0.000 1.944 188 A HA 0.363 4.688 4.320 0.009 0.000 0.207 188 A C 1.854 179.448 177.584 0.017 0.000 1.265 188 A CA 1.395 53.442 52.037 0.016 0.000 0.712 188 A CB -0.350 18.659 19.000 0.013 0.000 0.915 188 A HN 0.453 nan 8.150 nan 0.000 0.470 189 N N 0.285 118.992 118.700 0.011 0.000 2.381 189 N HA -0.040 4.705 4.740 0.009 0.000 0.182 189 N C 1.619 177.135 175.510 0.010 0.000 1.025 189 N CA 1.315 54.371 53.050 0.009 0.000 0.888 189 N CB -0.190 38.299 38.487 0.004 0.000 0.965 189 N HN 0.382 nan 8.380 nan 0.000 0.438 190 G N 0.254 109.060 108.800 0.011 0.000 2.408 190 G HA2 -0.082 3.883 3.960 0.009 0.000 0.217 190 G HA3 -0.082 3.883 3.960 0.009 0.000 0.217 190 G C 0.574 175.482 174.900 0.014 0.000 1.150 190 G CA -0.037 45.069 45.100 0.010 0.000 0.776 190 G HN 0.278 nan 8.290 nan 0.000 0.542 191 I N 2.429 123.011 120.570 0.021 0.000 2.845 191 I HA -0.062 4.113 4.170 0.009 0.000 0.290 191 I C -0.253 175.880 176.117 0.027 0.000 1.202 191 I CA 0.027 61.344 61.300 0.028 0.000 1.406 191 I CB 0.310 38.333 38.000 0.039 0.000 1.383 191 I HN 0.136 nan 8.210 nan 0.000 0.549 192 D N 5.902 126.315 120.400 0.021 0.000 2.417 192 D HA -0.014 4.631 4.640 0.009 0.000 0.250 192 D C 0.669 176.978 176.300 0.014 0.000 1.166 192 D CA 0.109 54.115 54.000 0.010 0.000 0.881 192 D CB 0.873 41.672 40.800 -0.002 0.000 1.164 192 D HN 0.574 nan 8.370 nan 0.000 0.467 193 S N 2.232 117.935 115.700 0.005 0.000 3.797 193 S HA -0.051 4.425 4.470 0.009 0.000 0.187 193 S C 0.637 175.213 174.600 -0.039 0.000 1.165 193 S CA -0.418 57.788 58.200 0.011 0.000 1.013 193 S CB -0.715 62.486 63.200 0.001 0.000 1.456 193 S HN 0.635 nan 8.310 nan 0.000 0.442 194 N N -2.206 116.462 118.700 -0.052 0.000 1.926 194 N HA -0.087 4.659 4.740 0.009 0.000 0.236 194 N C -0.913 174.539 175.510 -0.096 0.000 1.483 194 N CA -0.198 52.695 53.050 -0.262 0.000 0.857 194 N CB -0.884 37.410 38.487 -0.322 0.000 1.084 194 N HN 0.173 nan 8.380 nan 0.000 0.647 195 T N 1.821 116.414 114.554 0.066 0.000 2.765 195 T HA 0.039 4.395 4.350 0.009 0.000 0.284 195 T C 0.160 175.040 174.700 0.300 0.000 0.946 195 T CA 0.082 62.260 62.100 0.129 0.000 1.185 195 T CB 0.476 69.403 68.868 0.099 0.000 0.887 195 T HN 0.145 nan 8.240 nan 0.000 0.532 196 K N 2.133 122.754 120.400 0.369 0.000 2.511 196 K HA 0.020 4.345 4.320 0.009 0.000 0.280 196 K C 1.007 177.728 176.600 0.201 0.000 1.008 196 K CA 0.413 56.960 56.287 0.433 0.000 1.050 196 K CB 0.283 32.959 32.500 0.294 0.000 0.889 196 K HN 0.600 nan 8.250 nan 0.000 0.484 197 T N 1.232 115.855 114.554 0.115 0.000 3.337 197 T HA 0.425 4.780 4.350 0.009 0.000 0.299 197 T C -1.482 173.229 174.700 0.019 0.000 0.998 197 T CA 0.064 62.207 62.100 0.073 0.000 0.948 197 T CB 0.199 69.124 68.868 0.093 0.000 1.170 197 T HN 0.621 nan 8.240 nan 0.000 0.508 198 A N 1.337 124.150 122.820 -0.012 0.000 2.401 198 A HA 0.504 4.830 4.320 0.009 0.000 0.313 198 A C -1.430 176.143 177.584 -0.018 0.000 1.013 198 A CA -0.685 51.335 52.037 -0.027 0.000 1.034 198 A CB 0.110 19.069 19.000 -0.067 0.000 1.324 198 A HN 0.514 nan 8.150 nan 0.000 0.366 199 H N 1.765 120.790 119.070 -0.075 0.000 3.172 199 H HA 0.720 5.282 4.556 0.009 0.000 0.322 199 H C -1.866 173.424 175.328 -0.064 0.000 1.003 199 H CA -0.358 55.645 56.048 -0.077 0.000 1.466 199 H CB 0.848 30.582 29.762 -0.047 0.000 1.673 199 H HN 0.571 nan 8.280 nan 0.000 0.512 200 L N 5.308 126.236 121.223 -0.493 0.000 2.491 200 L HA 0.385 4.731 4.340 0.009 0.000 0.267 200 L C -0.837 175.749 176.870 -0.473 0.000 0.971 200 L CA -0.494 54.121 54.840 -0.376 0.000 0.857 200 L CB 1.488 43.439 42.059 -0.180 0.000 1.226 200 L HN 0.610 nan 8.230 nan 0.000 0.408 201 N N 2.193 120.597 118.700 -0.493 0.000 2.238 201 N HA 0.863 5.608 4.740 0.009 0.000 0.302 201 N C -0.919 174.374 175.510 -0.361 0.000 1.072 201 N CA -0.164 52.636 53.050 -0.416 0.000 0.792 201 N CB 3.113 41.391 38.487 -0.348 0.000 1.425 201 N HN 0.669 nan 8.380 nan 0.000 0.478 202 G N 1.338 109.854 108.800 -0.474 0.000 2.466 202 G HA2 0.300 4.265 3.960 0.009 0.000 0.291 202 G HA3 0.300 4.265 3.960 0.009 0.000 0.291 202 G C -2.046 172.500 174.900 -0.589 0.000 1.460 202 G CA -0.633 44.181 45.100 -0.476 0.000 0.791 202 G HN 0.566 nan 8.290 nan 0.000 0.505 203 N N -0.120 118.383 118.700 -0.329 0.000 2.240 203 N HA 0.816 5.562 4.740 0.009 0.000 0.302 203 N C -0.724 174.804 175.510 0.030 0.000 1.106 203 N CA -0.530 52.382 53.050 -0.230 0.000 0.778 203 N CB 2.262 40.663 38.487 -0.143 0.000 1.431 203 N HN 0.713 nan 8.380 nan 0.000 0.479 204 Q N -0.041 119.817 119.800 0.096 0.000 2.666 204 Q HA 0.421 4.766 4.340 0.009 0.000 0.276 204 Q C -2.219 173.863 176.000 0.138 0.000 0.952 204 Q CA -0.500 55.455 55.803 0.252 0.000 0.850 204 Q CB 0.781 29.721 28.738 0.336 0.000 1.512 204 Q HN 0.571 nan 8.270 nan 0.000 0.395 205 W N 1.192 122.531 121.300 0.064 0.000 2.469 205 W HA 0.804 5.470 4.660 0.009 0.000 0.320 205 W C 0.661 176.874 176.519 -0.510 0.000 1.086 205 W CA -0.192 57.074 57.345 -0.132 0.000 1.211 205 W CB 2.000 31.378 29.460 -0.136 0.000 1.298 205 W HN 0.693 nan 8.180 nan 0.000 0.525 206 G N 1.501 110.095 108.800 -0.344 0.000 2.511 206 G HA2 0.814 4.779 3.960 0.009 0.000 0.318 206 G HA3 0.814 4.779 3.960 0.009 0.000 0.318 206 G C -1.977 172.536 174.900 -0.645 0.000 1.210 206 G CA -0.604 44.215 45.100 -0.469 0.000 0.969 206 G HN 0.246 nan 8.290 nan 0.000 0.484 207 F N -0.851 119.184 119.950 0.142 0.000 2.603 207 F HA 0.878 5.410 4.527 0.009 0.000 0.317 207 F C 0.579 176.452 175.800 0.122 0.000 1.066 207 F CA -0.597 57.496 58.000 0.156 0.000 0.941 207 F CB 2.614 41.714 39.000 0.165 0.000 1.291 207 F HN 0.913 nan 8.300 nan 0.000 0.472 208 G N 0.020 109.046 108.800 0.376 0.000 2.355 208 G HA2 0.372 4.338 3.960 0.009 0.000 0.296 208 G HA3 0.372 4.338 3.960 0.009 0.000 0.296 208 G C -1.945 173.099 174.900 0.241 0.000 1.507 208 G CA -1.105 44.137 45.100 0.237 0.000 0.823 208 G HN 0.719 nan 8.290 nan 0.000 0.569 209 W N 0.113 121.385 121.300 -0.047 0.000 2.879 209 W HA 0.837 5.502 4.660 0.009 0.000 0.491 209 W C -0.250 176.134 176.519 -0.225 0.000 1.615 209 W CA -0.301 56.927 57.345 -0.196 0.000 1.532 209 W CB 0.342 29.629 29.460 -0.288 0.000 2.340 209 W HN 1.077 nan 8.180 nan 0.000 0.706 210 N N 0.154 118.879 118.700 0.043 0.000 3.993 210 N HA 0.398 5.144 4.740 0.009 0.000 0.204 210 N C -2.166 173.404 175.510 0.099 0.000 1.071 210 N CA -0.320 52.653 53.050 -0.128 0.000 1.076 210 N CB 1.011 39.376 38.487 -0.203 0.000 1.644 210 N HN 0.770 nan 8.380 nan 0.000 0.650 211 A N 0.648 123.576 122.820 0.180 0.000 2.430 211 A HA 1.000 5.326 4.320 0.009 0.000 0.300 211 A C -0.059 177.638 177.584 0.190 0.000 1.124 211 A CA -0.217 51.960 52.037 0.234 0.000 0.766 211 A CB 1.667 20.888 19.000 0.368 0.000 1.328 211 A HN 1.009 nan 8.150 nan 0.000 0.424 212 G N -0.890 108.021 108.800 0.185 0.000 2.533 212 G HA2 0.613 4.578 3.960 0.009 0.000 0.304 212 G HA3 0.613 4.578 3.960 0.009 0.000 0.304 212 G C -0.945 174.052 174.900 0.162 0.000 1.263 212 G CA -0.386 44.799 45.100 0.141 0.000 0.964 212 G HN 0.648 nan 8.290 nan 0.000 0.479 213 I N 1.648 122.268 120.570 0.084 0.000 2.884 213 I HA 0.097 4.273 4.170 0.009 0.000 0.317 213 I C -0.486 175.545 176.117 -0.144 0.000 1.498 213 I CA -0.335 60.960 61.300 -0.008 0.000 0.796 213 I CB 1.140 39.231 38.000 0.151 0.000 2.162 213 I HN 0.278 nan 8.210 nan 0.000 0.603 214 L N 2.913 124.034 121.223 -0.170 0.000 2.490 214 L HA 0.155 4.500 4.340 0.009 0.000 0.274 214 L C -0.926 175.752 176.870 -0.320 0.000 1.201 214 L CA 0.819 55.539 54.840 -0.199 0.000 0.869 214 L CB 0.137 42.093 42.059 -0.173 0.000 1.123 214 L HN 0.314 nan 8.230 nan 0.000 0.484 215 Y N 4.552 124.569 120.300 -0.473 0.000 2.442 215 Y HA 0.569 5.124 4.550 0.008 0.000 0.344 215 Y C -1.106 174.573 175.900 -0.368 0.000 0.976 215 Y CA -0.760 56.924 58.100 -0.693 0.000 1.040 215 Y CB 1.479 39.331 38.460 -1.014 0.000 1.228 215 Y HN 0.772 nan 8.280 nan 0.000 0.451 216 E N 6.742 126.429 120.200 -0.855 0.000 2.265 216 E HA 0.217 4.572 4.350 0.009 0.000 0.262 216 E C -0.473 175.756 176.600 -0.618 0.000 0.889 216 E CA -0.738 55.249 56.400 -0.688 0.000 0.789 216 E CB 1.495 30.985 29.700 -0.350 0.000 1.221 216 E HN 0.871 nan 8.360 nan 0.000 0.414 217 L N 0.741 121.614 121.223 -0.584 0.000 2.450 217 L HA 0.089 4.435 4.340 0.009 0.000 0.224 217 L C -0.160 176.637 176.870 -0.121 0.000 1.149 217 L CA 0.849 55.537 54.840 -0.254 0.000 0.816 217 L CB -1.403 40.584 42.059 -0.120 0.000 0.932 217 L HN 0.696 nan 8.230 nan 0.000 0.449 218 D N -4.562 115.752 120.400 -0.143 0.000 2.943 218 D HA 0.024 4.669 4.640 0.009 0.000 0.331 218 D C 0.008 176.255 176.300 -0.088 0.000 1.375 218 D CA -0.789 53.159 54.000 -0.085 0.000 0.746 218 D CB 0.201 40.973 40.800 -0.046 0.000 1.322 218 D HN -0.398 nan 8.370 nan 0.000 0.454 219 K N -0.626 119.736 120.400 -0.064 0.000 2.360 219 K HA 0.035 4.361 4.320 0.009 0.000 0.201 219 K C 0.392 176.968 176.600 -0.040 0.000 1.046 219 K CA 0.875 57.123 56.287 -0.065 0.000 0.940 219 K CB -0.611 31.855 32.500 -0.056 0.000 0.748 219 K HN 0.369 nan 8.250 nan 0.000 0.465 220 N N 0.408 119.091 118.700 -0.027 0.000 2.171 220 N HA 0.035 4.781 4.740 0.009 0.000 0.212 220 N C -0.695 174.799 175.510 -0.026 0.000 1.184 220 N CA -0.011 53.043 53.050 0.005 0.000 0.888 220 N CB 0.706 39.187 38.487 -0.009 0.000 1.038 220 N HN 0.064 nan 8.380 nan 0.000 0.517 221 N N 1.105 119.769 118.700 -0.060 0.000 2.478 221 N HA 0.274 5.020 4.740 0.009 0.000 0.291 221 N C -0.893 174.491 175.510 -0.210 0.000 1.090 221 N CA -0.329 52.649 53.050 -0.120 0.000 0.911 221 N CB 2.503 40.957 38.487 -0.054 0.000 1.546 221 N HN 0.171 nan 8.380 nan 0.000 0.500 222 R N 0.369 120.652 120.500 -0.360 0.000 2.739 222 R HA 0.618 4.963 4.340 0.009 0.000 0.271 222 R C -1.686 174.162 176.300 -0.753 0.000 1.010 222 R CA -0.805 55.035 56.100 -0.433 0.000 0.897 222 R CB 1.527 31.644 30.300 -0.305 0.000 1.236 222 R HN 0.295 nan 8.270 nan 0.000 0.466 223 Y N -0.356 119.811 120.300 -0.221 0.000 2.492 223 Y HA 0.775 5.330 4.550 0.008 0.000 0.346 223 Y C -0.422 175.412 175.900 -0.109 0.000 0.997 223 Y CA -0.661 57.365 58.100 -0.124 0.000 1.025 223 Y CB 2.885 41.315 38.460 -0.051 0.000 1.263 223 Y HN 0.984 nan 8.280 nan 0.000 0.454 224 A N 2.085 124.933 122.820 0.046 0.000 2.515 224 A HA 0.861 5.187 4.320 0.009 0.000 0.296 224 A C -2.337 175.298 177.584 0.084 0.000 1.094 224 A CA -0.720 51.331 52.037 0.024 0.000 0.718 224 A CB 1.845 20.826 19.000 -0.032 0.000 1.307 224 A HN 0.642 nan 8.150 nan 0.000 0.408 225 L N 1.306 122.588 121.223 0.098 0.000 2.372 225 L HA 0.700 5.045 4.340 0.009 0.000 0.274 225 L C 0.110 177.095 176.870 0.191 0.000 0.988 225 L CA 0.294 55.234 54.840 0.167 0.000 0.833 225 L CB 1.738 43.907 42.059 0.185 0.000 1.236 225 L HN 0.981 nan 8.230 nan 0.000 0.410 226 T N 2.195 116.873 114.554 0.208 0.000 2.940 226 T HA 0.675 5.031 4.350 0.009 0.000 0.288 226 T C -1.327 173.535 174.700 0.270 0.000 1.033 226 T CA -0.424 61.782 62.100 0.177 0.000 1.033 226 T CB 1.492 70.408 68.868 0.080 0.000 1.079 226 T HN 0.518 nan 8.240 nan 0.000 0.496 227 Y N 1.266 121.554 120.300 -0.020 0.000 2.441 227 Y HA 0.606 5.161 4.550 0.009 0.000 0.334 227 Y C -0.856 174.860 175.900 -0.306 0.000 1.061 227 Y CA -1.177 56.777 58.100 -0.243 0.000 1.032 227 Y CB 1.658 39.918 38.460 -0.333 0.000 1.266 227 Y HN 1.018 nan 8.280 nan 0.000 0.441 228 R N 4.267 124.158 120.500 -1.016 0.000 2.494 228 R HA 0.636 4.981 4.340 0.009 0.000 0.305 228 R C -0.156 175.247 176.300 -1.495 0.000 0.959 228 R CA -0.246 55.294 56.100 -0.934 0.000 0.864 228 R CB 1.289 31.300 30.300 -0.483 0.000 1.159 228 R HN 0.892 nan 8.270 nan 0.000 0.446 229 S N 2.355 117.223 115.700 -1.387 0.000 2.502 229 S HA 0.065 4.541 4.470 0.009 0.000 0.251 229 S C 0.066 174.240 174.600 -0.711 0.000 1.254 229 S CA -0.449 56.995 58.200 -1.259 0.000 0.989 229 S CB 0.375 62.802 63.200 -1.288 0.000 1.015 229 S HN 0.747 nan 8.310 nan 0.000 0.529 230 E N -0.676 119.231 120.200 -0.489 0.000 2.195 230 E HA 0.542 4.897 4.350 0.009 0.000 0.271 230 E C -1.819 174.645 176.600 -0.227 0.000 0.923 230 E CA -0.922 55.289 56.400 -0.315 0.000 0.790 230 E CB 1.741 31.319 29.700 -0.204 0.000 1.155 230 E HN 0.463 nan 8.360 nan 0.000 0.402 231 V N 4.632 124.417 119.914 -0.214 0.000 2.409 231 V HA 0.289 4.415 4.120 0.009 0.000 0.290 231 V C -0.591 175.411 176.094 -0.153 0.000 1.017 231 V CA -0.852 61.361 62.300 -0.146 0.000 0.841 231 V CB 1.494 33.231 31.823 -0.144 0.000 1.003 231 V HN 0.614 nan 8.190 nan 0.000 0.426 232 K N 5.602 125.940 120.400 -0.103 0.000 2.262 232 K HA 0.591 4.916 4.320 0.009 0.000 0.282 232 K C -0.763 175.746 176.600 -0.152 0.000 1.066 232 K CA -0.217 55.998 56.287 -0.119 0.000 0.901 232 K CB 1.410 33.872 32.500 -0.064 0.000 1.089 232 K HN 0.558 nan 8.250 nan 0.000 0.476 233 I N 3.891 124.311 120.570 -0.249 0.000 2.328 233 I HA 0.098 4.274 4.170 0.009 0.000 0.287 233 I C -0.362 175.495 176.117 -0.435 0.000 1.012 233 I CA -0.624 60.473 61.300 -0.339 0.000 1.195 233 I CB 1.112 38.841 38.000 -0.451 0.000 1.350 233 I HN 0.470 nan 8.210 nan 0.000 0.464 234 D N 8.154 128.413 120.400 -0.234 0.000 2.380 234 D HA 0.306 4.952 4.640 0.009 0.000 0.230 234 D C -0.096 176.207 176.300 0.005 0.000 1.154 234 D CA 0.066 53.985 54.000 -0.135 0.000 0.859 234 D CB 1.210 41.998 40.800 -0.020 0.000 1.045 234 D HN 0.259 nan 8.370 nan 0.000 0.495 268 T N 3.228 117.726 114.554 -0.093 0.000 2.893 268 T HA 0.721 5.077 4.350 0.009 0.000 0.293 268 T C -1.522 173.023 174.700 -0.259 0.000 1.027 268 T CA -0.404 61.569 62.100 -0.212 0.000 0.988 268 T CB 1.802 70.596 68.868 -0.124 0.000 1.043 268 T HN 0.541 nan 8.240 nan 0.000 0.461 269 L N 2.525 123.508 121.223 -0.400 0.000 2.342 269 L HA 0.649 4.994 4.340 0.009 0.000 0.271 269 L C -0.865 175.855 176.870 -0.249 0.000 1.008 269 L CA -0.380 54.267 54.840 -0.321 0.000 0.818 269 L CB 1.646 43.440 42.059 -0.442 0.000 1.296 269 L HN 0.660 nan 8.230 nan 0.000 0.427 270 N N 4.538 123.128 118.700 -0.183 0.000 2.461 270 N HA 0.458 5.204 4.740 0.009 0.000 0.284 270 N C -1.502 173.861 175.510 -0.246 0.000 1.049 270 N CA -0.619 52.321 53.050 -0.185 0.000 0.889 270 N CB 1.610 40.021 38.487 -0.126 0.000 1.365 270 N HN 0.493 nan 8.380 nan 0.000 0.499 271 L N 4.106 125.122 121.223 -0.345 0.000 2.290 271 L HA 0.425 4.770 4.340 0.009 0.000 0.284 271 L C -1.807 174.729 176.870 -0.556 0.000 1.078 271 L CA -1.675 52.818 54.840 -0.578 0.000 0.815 271 L CB 0.702 42.385 42.059 -0.627 0.000 1.162 271 L HN 0.267 nan 8.230 nan 0.000 0.435 272 P HA 0.047 nan 4.420 nan 0.000 0.271 272 P C -0.714 176.251 177.300 -0.558 0.000 1.218 272 P CA -0.317 62.364 63.100 -0.699 0.000 0.780 272 P CB 0.715 31.646 31.700 -1.281 0.000 0.901 273 E N 1.912 121.867 120.200 -0.408 0.000 2.392 273 E HA 0.185 4.541 4.350 0.009 0.000 0.264 273 E C 0.009 176.427 176.600 -0.305 0.000 1.024 273 E CA 0.192 56.363 56.400 -0.381 0.000 0.903 273 E CB 0.375 29.955 29.700 -0.199 0.000 0.963 273 E HN 0.455 nan 8.360 nan 0.000 0.432 274 M N 4.139 123.535 119.600 -0.340 0.000 2.035 274 M HA 0.196 4.681 4.480 0.009 0.000 0.286 274 M C -1.901 174.424 176.300 0.042 0.000 0.907 274 M CA -0.514 54.714 55.300 -0.119 0.000 0.935 274 M CB 0.926 33.440 32.600 -0.142 0.000 1.557 274 M HN 0.521 nan 8.290 nan 0.000 0.426 275 W N 4.391 125.823 121.300 0.221 0.000 2.342 275 W HA 0.386 5.051 4.660 0.008 0.000 0.310 275 W C -0.425 176.210 176.519 0.192 0.000 1.128 275 W CA -0.177 57.331 57.345 0.272 0.000 1.322 275 W CB 0.962 30.603 29.460 0.301 0.000 1.251 275 W HN 0.638 nan 8.180 nan 0.000 0.439 276 E N 2.385 122.813 120.200 0.380 0.000 2.199 276 E HA 0.502 4.857 4.350 0.009 0.000 0.269 276 E C -1.498 175.227 176.600 0.207 0.000 0.899 276 E CA -0.473 56.070 56.400 0.238 0.000 0.772 276 E CB 2.276 32.057 29.700 0.135 0.000 1.155 276 E HN 0.060 nan 8.360 nan 0.000 0.408 277 V N 3.373 123.388 119.914 0.168 0.000 2.487 277 V HA 0.509 4.634 4.120 0.009 0.000 0.298 277 V C -0.690 175.486 176.094 0.137 0.000 1.028 277 V CA -0.391 61.999 62.300 0.151 0.000 0.860 277 V CB 1.627 33.536 31.823 0.143 0.000 0.991 277 V HN 0.802 nan 8.190 nan 0.000 0.427 278 S N 2.763 118.529 115.700 0.110 0.000 2.607 278 S HA 0.968 5.444 4.470 0.009 0.000 0.273 278 S C -0.460 174.089 174.600 -0.085 0.000 1.148 278 S CA -0.452 57.767 58.200 0.031 0.000 0.833 278 S CB 2.247 65.433 63.200 -0.023 0.000 1.130 278 S HN 1.230 nan 8.310 nan 0.000 0.470 279 G N -0.119 108.403 108.800 -0.462 0.000 2.719 279 G HA2 0.600 4.566 3.960 0.009 0.000 0.298 279 G HA3 0.600 4.566 3.960 0.009 0.000 0.298 279 G C -2.247 172.043 174.900 -1.017 0.000 1.411 279 G CA -0.670 43.873 45.100 -0.928 0.000 0.991 279 G HN 0.896 nan 8.290 nan 0.000 0.509 280 Y N 1.971 121.781 120.300 -0.817 0.000 2.425 280 Y HA 0.670 5.225 4.550 0.009 0.000 0.344 280 Y C -1.094 174.611 175.900 -0.325 0.000 0.969 280 Y CA -1.207 56.632 58.100 -0.436 0.000 1.052 280 Y CB 2.009 40.299 38.460 -0.283 0.000 1.215 280 Y HN 0.454 nan 8.280 nan 0.000 0.451 281 N N 5.404 123.607 118.700 -0.829 0.000 2.310 281 N HA 0.284 5.030 4.740 0.009 0.000 0.292 281 N C -1.400 173.759 175.510 -0.584 0.000 1.049 281 N CA -0.838 51.895 53.050 -0.529 0.000 0.849 281 N CB 2.392 40.780 38.487 -0.166 0.000 1.532 281 N HN 0.676 nan 8.380 nan 0.000 0.479 282 R N 2.272 122.555 120.500 -0.361 0.000 3.171 282 R HA 0.208 4.554 4.340 0.009 0.000 0.241 282 R C 0.700 177.000 176.300 0.001 0.000 1.421 282 R CA -0.178 55.853 56.100 -0.115 0.000 1.444 282 R CB -0.105 30.210 30.300 0.025 0.000 1.247 282 R HN 0.356 nan 8.270 nan 0.000 0.636 283 V N 1.010 120.937 119.914 0.022 0.000 2.660 283 V HA -0.191 3.935 4.120 0.009 0.000 0.257 283 V C 0.995 177.142 176.094 0.088 0.000 1.088 283 V CA 1.960 64.290 62.300 0.049 0.000 1.106 283 V CB -0.504 31.345 31.823 0.043 0.000 0.686 283 V HN 0.681 nan 8.190 nan 0.000 0.481 284 D N -2.844 117.657 120.400 0.168 0.000 2.596 284 D HA 0.205 4.851 4.640 0.009 0.000 0.262 284 D C -2.414 174.006 176.300 0.201 0.000 1.210 284 D CA -1.379 52.736 54.000 0.191 0.000 0.873 284 D CB 2.168 43.141 40.800 0.289 0.000 1.408 284 D HN -0.201 nan 8.370 nan 0.000 0.441 285 P HA -0.066 nan 4.420 nan 0.000 0.216 285 P C 0.664 178.062 177.300 0.163 0.000 1.150 285 P CA 1.550 64.717 63.100 0.112 0.000 0.837 285 P CB 0.263 32.011 31.700 0.080 0.000 0.786 286 Q N -3.407 116.557 119.800 0.273 0.000 2.282 286 Q HA 0.065 4.411 4.340 0.009 0.000 0.206 286 Q C -0.351 175.788 176.000 0.231 0.000 0.878 286 Q CA 0.014 55.987 55.803 0.284 0.000 0.944 286 Q CB 0.209 29.101 28.738 0.257 0.000 1.100 286 Q HN 0.281 nan 8.270 nan 0.000 0.509 287 W N -0.277 121.212 121.300 0.315 0.000 2.882 287 W HA 0.701 5.366 4.660 0.009 0.000 0.345 287 W C -0.668 175.960 176.519 0.182 0.000 1.125 287 W CA -0.627 56.865 57.345 0.245 0.000 1.167 287 W CB 1.521 31.058 29.460 0.129 0.000 1.431 287 W HN -0.196 nan 8.180 nan 0.000 0.543 288 A N 1.672 124.687 122.820 0.324 0.000 2.609 288 A HA 0.885 5.210 4.320 0.009 0.000 0.291 288 A C -1.956 175.665 177.584 0.062 0.000 1.096 288 A CA -0.696 51.409 52.037 0.114 0.000 0.684 288 A CB 1.345 20.462 19.000 0.194 0.000 1.282 288 A HN 0.581 nan 8.150 nan 0.000 0.412 289 I N 2.204 122.707 120.570 -0.112 0.000 2.569 289 I HA 0.439 4.615 4.170 0.009 0.000 0.290 289 I C -1.218 174.820 176.117 -0.131 0.000 1.088 289 I CA -0.549 60.682 61.300 -0.115 0.000 1.047 289 I CB 2.188 40.199 38.000 0.018 0.000 1.237 289 I HN 0.869 nan 8.210 nan 0.000 0.421 290 H N 5.582 124.659 119.070 0.013 0.000 2.771 290 H HA 0.565 5.126 4.556 0.009 0.000 0.361 290 H C -1.948 173.366 175.328 -0.023 0.000 1.108 290 H CA -0.857 55.110 56.048 -0.135 0.000 1.201 290 H CB 1.446 31.212 29.762 0.007 0.000 1.681 290 H HN 0.517 nan 8.280 nan 0.000 0.534 291 Y N -0.188 120.163 120.300 0.085 0.000 2.534 291 Y HA 0.719 5.275 4.550 0.009 0.000 0.345 291 Y C -0.914 175.022 175.900 0.060 0.000 1.031 291 Y CA -1.046 57.079 58.100 0.042 0.000 1.022 291 Y CB 1.843 40.311 38.460 0.013 0.000 1.292 291 Y HN 0.607 nan 8.280 nan 0.000 0.459 292 S N 2.201 118.008 115.700 0.177 0.000 2.564 292 S HA 0.692 5.167 4.470 0.009 0.000 0.274 292 S C -2.069 172.589 174.600 0.098 0.000 1.124 292 S CA -0.684 57.586 58.200 0.117 0.000 0.869 292 S CB 2.088 65.326 63.200 0.062 0.000 1.105 292 S HN 0.764 nan 8.310 nan 0.000 0.472 293 L N 2.380 123.664 121.223 0.102 0.000 2.471 293 L HA 0.859 5.204 4.340 0.009 0.000 0.263 293 L C -0.557 176.388 176.870 0.125 0.000 0.985 293 L CA -0.422 54.465 54.840 0.078 0.000 0.868 293 L CB 0.495 42.610 42.059 0.094 0.000 1.203 293 L HN 0.783 nan 8.230 nan 0.000 0.429 294 A N 4.267 127.155 122.820 0.112 0.000 2.306 294 A HA 0.758 5.083 4.320 0.009 0.000 0.330 294 A C -1.773 175.994 177.584 0.306 0.000 1.146 294 A CA -0.446 51.700 52.037 0.181 0.000 0.827 294 A CB 0.921 19.979 19.000 0.096 0.000 1.178 294 A HN 0.851 nan 8.150 nan 0.000 0.490 295 Y N 1.164 121.586 120.300 0.204 0.000 2.315 295 Y HA 0.482 5.038 4.550 0.009 0.000 0.324 295 Y C 0.024 176.055 175.900 0.218 0.000 1.062 295 Y CA -0.216 58.031 58.100 0.246 0.000 1.159 295 Y CB 1.549 40.163 38.460 0.256 0.000 1.145 295 Y HN 0.850 nan 8.280 nan 0.000 0.442 296 T N 1.403 115.792 114.554 -0.274 0.000 2.902 296 T HA 0.551 4.906 4.350 0.009 0.000 0.283 296 T C -0.369 174.021 174.700 -0.517 0.000 1.009 296 T CA -0.894 61.008 62.100 -0.330 0.000 1.051 296 T CB 1.666 70.355 68.868 -0.299 0.000 0.999 296 T HN 0.514 nan 8.240 nan 0.000 0.474 297 S N 1.842 117.325 115.700 -0.361 0.000 2.395 297 S HA 0.302 4.777 4.470 0.009 0.000 0.207 297 S C -1.022 173.534 174.600 -0.072 0.000 1.454 297 S CA -0.925 57.181 58.200 -0.156 0.000 1.211 297 S CB -0.243 62.996 63.200 0.065 0.000 1.093 297 S HN 0.691 nan 8.310 nan 0.000 0.472 298 W N 3.834 125.064 121.300 -0.116 0.000 1.534 298 W HA 0.465 5.131 4.660 0.010 0.000 0.520 298 W C 1.319 177.799 176.519 -0.066 0.000 0.682 298 W CA 0.401 57.686 57.345 -0.101 0.000 2.176 298 W CB -1.761 27.637 29.460 -0.103 0.000 1.620 298 W HN 0.920 nan 8.180 nan 0.000 0.206 324 A N 0.345 123.164 122.820 -0.002 0.000 2.609 324 A HA 0.760 5.085 4.320 0.009 0.000 0.291 324 A C -1.670 175.986 177.584 0.121 0.000 1.096 324 A CA -0.973 51.098 52.037 0.056 0.000 0.684 324 A CB 1.410 20.496 19.000 0.144 0.000 1.282 324 A HN 0.155 nan 8.150 nan 0.000 0.412 325 Y N -0.827 119.514 120.300 0.069 0.000 2.644 325 Y HA 0.880 5.435 4.550 0.009 0.000 0.338 325 Y C -0.620 175.305 175.900 0.042 0.000 1.119 325 Y CA -1.413 56.754 58.100 0.111 0.000 1.060 325 Y CB 1.507 40.102 38.460 0.226 0.000 1.294 325 Y HN 0.833 nan 8.280 nan 0.000 0.472 326 R N 2.144 122.659 120.500 0.024 0.000 2.538 326 R HA 0.576 4.921 4.340 0.009 0.000 0.292 326 R C -2.445 173.717 176.300 -0.230 0.000 1.008 326 R CA -0.772 55.228 56.100 -0.167 0.000 0.896 326 R CB 1.985 32.225 30.300 -0.099 0.000 1.187 326 R HN 0.780 nan 8.270 nan 0.000 0.440 327 I N 3.345 123.751 120.570 -0.274 0.000 2.382 327 I HA 0.538 4.713 4.170 0.009 0.000 0.286 327 I C -0.663 175.393 176.117 -0.100 0.000 1.002 327 I CA -0.030 61.164 61.300 -0.177 0.000 1.135 327 I CB 1.913 39.803 38.000 -0.183 0.000 1.288 327 I HN 0.738 nan 8.210 nan 0.000 0.448 328 A N 7.028 129.812 122.820 -0.060 0.000 2.515 328 A HA 0.936 5.262 4.320 0.009 0.000 0.298 328 A C -1.702 175.895 177.584 0.021 0.000 1.059 328 A CA -0.602 51.408 52.037 -0.045 0.000 0.698 328 A CB 1.815 20.766 19.000 -0.081 0.000 1.289 328 A HN 0.684 nan 8.150 nan 0.000 0.404 329 L N 1.512 122.742 121.223 0.012 0.000 2.526 329 L HA 0.811 5.156 4.340 0.009 0.000 0.263 329 L C -0.381 176.473 176.870 -0.027 0.000 0.943 329 L CA -0.087 54.768 54.840 0.025 0.000 0.859 329 L CB 1.998 44.056 42.059 -0.002 0.000 1.313 329 L HN 1.213 nan 8.230 nan 0.000 0.406 330 G N 1.088 109.813 108.800 -0.125 0.000 2.684 330 G HA2 0.646 4.611 3.960 0.009 0.000 0.290 330 G HA3 0.646 4.611 3.960 0.009 0.000 0.290 330 G C -1.291 173.249 174.900 -0.600 0.000 1.425 330 G CA -0.101 44.893 45.100 -0.176 0.000 0.822 330 G HN 0.642 nan 8.290 nan 0.000 0.482 331 T N -2.148 112.265 114.554 -0.235 0.000 2.900 331 T HA 0.768 5.123 4.350 0.009 0.000 0.295 331 T C -0.381 174.407 174.700 0.148 0.000 1.044 331 T CA -0.521 61.491 62.100 -0.147 0.000 0.995 331 T CB 2.031 70.939 68.868 0.067 0.000 1.072 331 T HN 0.510 nan 8.240 nan 0.000 0.473 332 T N 2.346 117.036 114.554 0.227 0.000 2.940 332 T HA 0.606 4.962 4.350 0.009 0.000 0.288 332 T C -1.822 172.705 174.700 -0.289 0.000 1.033 332 T CA -0.511 61.569 62.100 -0.034 0.000 1.033 332 T CB 1.070 69.837 68.868 -0.168 0.000 1.079 332 T HN 0.711 nan 8.240 nan 0.000 0.496 333 Y N 1.856 121.753 120.300 -0.671 0.000 2.315 333 Y HA 0.428 4.984 4.550 0.009 0.000 0.324 333 Y C -1.985 173.589 175.900 -0.544 0.000 1.062 333 Y CA -1.974 55.598 58.100 -0.881 0.000 1.159 333 Y CB 0.578 38.409 38.460 -1.047 0.000 1.145 333 Y HN 0.659 nan 8.280 nan 0.000 0.442 334 Y N 7.571 127.676 120.300 -0.324 0.000 2.650 334 Y HA 0.130 4.685 4.550 0.010 0.000 0.343 334 Y C 0.920 176.590 175.900 -0.383 0.000 1.078 334 Y CA -0.283 57.660 58.100 -0.261 0.000 1.356 334 Y CB 0.088 38.467 38.460 -0.134 0.000 1.204 334 Y HN 0.803 nan 8.280 nan 0.000 0.508 335 Y N 2.594 122.616 120.300 -0.464 0.000 2.070 335 Y HA -0.233 4.322 4.550 0.009 0.000 0.280 335 Y C 0.758 176.588 175.900 -0.117 0.000 1.148 335 Y CA 2.023 59.876 58.100 -0.410 0.000 1.125 335 Y CB 0.234 38.613 38.460 -0.135 0.000 0.975 335 Y HN 0.676 nan 8.280 nan 0.000 0.492 336 D N -3.714 116.684 120.400 -0.004 0.000 3.103 336 D HA 0.094 4.740 4.640 0.009 0.000 0.337 336 D C 0.376 176.667 176.300 -0.015 0.000 1.356 336 D CA -0.030 53.926 54.000 -0.073 0.000 0.951 336 D CB -0.259 40.489 40.800 -0.087 0.000 1.438 336 D HN -0.105 nan 8.370 nan 0.000 0.562 337 D N -0.728 119.654 120.400 -0.031 0.000 2.123 337 D HA -0.097 4.549 4.640 0.009 0.000 0.196 337 D C 1.271 177.523 176.300 -0.081 0.000 0.992 337 D CA 1.150 55.124 54.000 -0.043 0.000 0.833 337 D CB -0.025 40.759 40.800 -0.027 0.000 0.954 337 D HN 0.280 nan 8.370 nan 0.000 0.455 338 N N -0.678 117.946 118.700 -0.127 0.000 2.182 338 N HA -0.051 4.694 4.740 0.009 0.000 0.186 338 N C 0.248 175.391 175.510 -0.612 0.000 1.036 338 N CA 0.496 53.298 53.050 -0.413 0.000 0.850 338 N CB -0.076 38.061 38.487 -0.584 0.000 1.010 338 N HN 0.182 nan 8.380 nan 0.000 0.432 339 W N 1.160 122.304 121.300 -0.259 0.000 2.381 339 W HA 0.391 5.056 4.660 0.009 0.000 0.329 339 W C -0.092 176.264 176.519 -0.271 0.000 1.157 339 W CA -0.212 56.946 57.345 -0.312 0.000 1.240 339 W CB 1.103 30.491 29.460 -0.120 0.000 1.199 339 W HN -0.275 nan 8.180 nan 0.000 0.579 340 T N 2.298 116.672 114.554 -0.299 0.000 2.894 340 T HA 0.633 4.988 4.350 0.009 0.000 0.309 340 T C -1.583 172.688 174.700 -0.715 0.000 1.208 340 T CA -0.817 61.093 62.100 -0.316 0.000 1.016 340 T CB 1.242 69.991 68.868 -0.198 0.000 1.192 340 T HN 0.069 nan 8.240 nan 0.000 0.491 341 F N 1.508 121.389 119.950 -0.114 0.000 2.591 341 F HA 0.687 5.220 4.527 0.009 0.000 0.309 341 F C 0.109 175.867 175.800 -0.070 0.000 1.098 341 F CA -1.064 56.911 58.000 -0.043 0.000 0.937 341 F CB 2.098 41.110 39.000 0.019 0.000 1.250 341 F HN 0.520 nan 8.300 nan 0.000 0.447 342 R N 0.154 120.727 120.500 0.122 0.000 2.808 342 R HA 0.932 5.278 4.340 0.009 0.000 0.272 342 R C -1.662 174.691 176.300 0.088 0.000 0.995 342 R CA -0.876 55.262 56.100 0.064 0.000 0.917 342 R CB 2.334 32.627 30.300 -0.011 0.000 1.217 342 R HN 0.569 nan 8.270 nan 0.000 0.471 343 T N -0.055 114.552 114.554 0.088 0.000 2.982 343 T HA 0.676 5.032 4.350 0.009 0.000 0.321 343 T C -1.351 173.390 174.700 0.067 0.000 1.229 343 T CA -0.487 61.657 62.100 0.073 0.000 1.044 343 T CB 1.815 70.727 68.868 0.073 0.000 1.184 343 T HN 0.884 nan 8.240 nan 0.000 0.477 344 G N 2.597 111.427 108.800 0.050 0.000 2.706 344 G HA2 0.733 4.699 3.960 0.009 0.000 0.297 344 G HA3 0.733 4.699 3.960 0.009 0.000 0.297 344 G C -1.747 173.175 174.900 0.037 0.000 1.403 344 G CA -0.442 44.683 45.100 0.041 0.000 0.954 344 G HN 0.764 nan 8.290 nan 0.000 0.500 345 I N 0.519 121.098 120.570 0.015 0.000 2.797 345 I HA 0.856 5.032 4.170 0.009 0.000 0.307 345 I C 0.125 176.239 176.117 -0.005 0.000 1.033 345 I CA -0.520 60.784 61.300 0.007 0.000 1.071 345 I CB 2.276 40.256 38.000 -0.033 0.000 1.255 345 I HN 0.870 nan 8.210 nan 0.000 0.445 346 A N 4.301 127.126 122.820 0.008 0.000 2.590 346 A HA 0.632 4.957 4.320 0.009 0.000 0.294 346 A C -1.896 175.734 177.584 0.077 0.000 1.046 346 A CA -0.399 51.629 52.037 -0.017 0.000 0.684 346 A CB 0.920 19.844 19.000 -0.126 0.000 1.279 346 A HN 0.569 nan 8.150 nan 0.000 0.415 347 F N 0.895 120.772 119.950 -0.122 0.000 2.764 347 F HA 0.836 5.368 4.527 0.009 0.000 0.347 347 F C -1.588 174.226 175.800 0.022 0.000 1.151 347 F CA -0.337 57.649 58.000 -0.022 0.000 1.021 347 F CB 2.217 41.116 39.000 -0.169 0.000 1.438 347 F HN 0.772 nan 8.300 nan 0.000 0.516 348 D N 1.151 120.623 120.400 -1.546 0.000 2.227 348 D HA 0.138 4.784 4.640 0.009 0.000 0.176 348 D C -1.635 174.125 176.300 -0.901 0.000 1.228 348 D CA -0.601 52.857 54.000 -0.903 0.000 1.043 348 D CB -0.469 40.154 40.800 -0.295 0.000 1.758 348 D HN 0.466 nan 8.370 nan 0.000 0.544 349 D N 0.645 120.738 120.400 -0.512 0.000 2.601 349 D HA 0.093 4.739 4.640 0.009 0.000 0.229 349 D C -0.330 175.978 176.300 0.014 0.000 1.140 349 D CA 0.610 54.658 54.000 0.080 0.000 0.862 349 D CB 1.051 42.078 40.800 0.379 0.000 1.192 349 D HN 0.207 nan 8.370 nan 0.000 0.480 350 S N 2.951 118.663 115.700 0.020 0.000 2.545 350 S HA 0.288 4.764 4.470 0.009 0.000 0.275 350 S C -1.592 172.955 174.600 -0.088 0.000 1.299 350 S CA -1.309 56.864 58.200 -0.046 0.000 1.048 350 S CB 1.179 64.352 63.200 -0.045 0.000 0.938 350 S HN 0.335 nan 8.310 nan 0.000 0.496 351 P HA -0.062 nan 4.420 nan 0.000 0.215 351 P C -0.174 176.980 177.300 -0.244 0.000 1.157 351 P CA 0.570 63.486 63.100 -0.308 0.000 0.868 351 P CB -0.099 31.093 31.700 -0.848 0.000 0.788 352 V N 3.001 122.764 119.914 -0.251 0.000 2.509 352 V HA 0.029 4.154 4.120 0.009 0.000 0.297 352 V C -1.728 174.309 176.094 -0.095 0.000 1.014 352 V CA -0.926 61.271 62.300 -0.172 0.000 1.127 352 V CB -0.564 31.162 31.823 -0.162 0.000 0.925 352 V HN 0.174 nan 8.190 nan 0.000 0.480 353 P HA 0.288 nan 4.420 nan 0.000 0.287 353 P C 0.714 177.999 177.300 -0.025 0.000 1.307 353 P CA 0.265 63.344 63.100 -0.037 0.000 0.777 353 P CB 1.426 33.109 31.700 -0.027 0.000 0.883 354 A N 4.532 127.345 122.820 -0.013 0.000 1.616 354 A HA -0.350 3.975 4.320 0.009 0.000 0.338 354 A C 2.120 179.704 177.584 0.000 0.000 4.110 354 A CA 2.783 54.818 52.037 -0.002 0.000 0.983 354 A CB -2.140 16.864 19.000 0.007 0.000 0.701 354 A HN 0.616 nan 8.150 nan 0.000 0.513 355 Q N -0.016 119.786 119.800 0.003 0.000 2.096 355 Q HA -0.167 4.178 4.340 0.009 0.000 0.204 355 Q C 1.539 177.542 176.000 0.004 0.000 0.982 355 Q CA 2.325 58.133 55.803 0.009 0.000 0.850 355 Q CB -0.540 28.204 28.738 0.010 0.000 0.901 355 Q HN 0.883 nan 8.270 nan 0.000 0.422 356 N N 0.058 118.751 118.700 -0.012 0.000 2.362 356 N HA 0.038 4.784 4.740 0.009 0.000 0.204 356 N C -0.166 175.319 175.510 -0.043 0.000 1.166 356 N CA -0.391 52.645 53.050 -0.024 0.000 0.831 356 N CB 0.348 38.815 38.487 -0.033 0.000 1.008 356 N HN 0.170 nan 8.380 nan 0.000 0.472 357 R N 0.058 120.535 120.500 -0.039 0.000 2.980 357 R HA 0.123 4.468 4.340 0.009 0.000 0.285 357 R C -0.164 176.095 176.300 -0.068 0.000 1.072 357 R CA 0.447 56.512 56.100 -0.059 0.000 1.203 357 R CB 0.403 30.679 30.300 -0.039 0.000 1.163 357 R HN -0.081 nan 8.270 nan 0.000 0.545 358 S N -0.724 114.918 115.700 -0.097 0.000 2.543 358 S HA 0.221 4.697 4.470 0.009 0.000 0.273 358 S C 0.684 175.191 174.600 -0.155 0.000 1.152 358 S CA -0.865 57.261 58.200 -0.124 0.000 0.910 358 S CB 1.016 64.144 63.200 -0.119 0.000 1.105 358 S HN 0.639 nan 8.310 nan 0.000 0.465 359 I N 1.520 121.958 120.570 -0.219 0.000 2.761 359 I HA 0.147 4.322 4.170 0.009 0.000 0.261 359 I C 1.836 177.849 176.117 -0.172 0.000 1.198 359 I CA 0.963 62.142 61.300 -0.201 0.000 1.482 359 I CB -0.350 37.449 38.000 -0.336 0.000 1.100 359 I HN 0.478 nan 8.210 nan 0.000 0.445 360 S N 0.945 116.517 115.700 -0.214 0.000 2.489 360 S HA 0.263 4.739 4.470 0.009 0.000 0.228 360 S C 1.023 175.491 174.600 -0.220 0.000 0.995 360 S CA 0.303 58.336 58.200 -0.279 0.000 0.934 360 S CB -0.237 62.818 63.200 -0.241 0.000 0.771 360 S HN 0.430 nan 8.310 nan 0.000 0.522 361 I N 2.394 122.860 120.570 -0.173 0.000 2.668 361 I HA 0.289 4.464 4.170 0.009 0.000 0.276 361 I C -2.728 173.307 176.117 -0.137 0.000 1.139 361 I CA -2.111 59.099 61.300 -0.150 0.000 1.133 361 I CB 1.638 39.547 38.000 -0.151 0.000 1.327 361 I HN -0.131 nan 8.210 nan 0.000 0.520 362 P HA -0.005 nan 4.420 nan 0.000 0.252 362 P C -0.975 176.264 177.300 -0.101 0.000 1.635 362 P CA 0.366 63.405 63.100 -0.103 0.000 1.206 362 P CB -0.481 31.164 31.700 -0.091 0.000 1.911 363 D N 1.419 121.751 120.400 -0.113 0.000 2.757 363 D HA 0.493 5.139 4.640 0.009 0.000 0.249 363 D C -0.790 175.448 176.300 -0.104 0.000 1.168 363 D CA -0.676 53.256 54.000 -0.114 0.000 0.870 363 D CB 1.406 42.107 40.800 -0.165 0.000 1.411 363 D HN 0.034 nan 8.370 nan 0.000 0.525 364 Q N 1.265 121.019 119.800 -0.075 0.000 2.647 364 Q HA 0.338 4.683 4.340 0.009 0.000 0.283 364 Q C -1.643 174.353 176.000 -0.006 0.000 0.943 364 Q CA -1.036 54.739 55.803 -0.047 0.000 0.813 364 Q CB 0.465 29.175 28.738 -0.046 0.000 1.477 364 Q HN 0.268 nan 8.270 nan 0.000 0.393 365 D N 1.883 122.317 120.400 0.057 0.000 2.923 365 D HA -0.011 4.634 4.640 0.009 0.000 0.220 365 D C -0.333 176.083 176.300 0.192 0.000 1.099 365 D CA 1.135 55.247 54.000 0.186 0.000 0.807 365 D CB 0.344 41.369 40.800 0.376 0.000 1.155 365 D HN 0.520 nan 8.370 nan 0.000 0.524 366 R N 1.164 121.801 120.500 0.228 0.000 2.739 366 R HA 0.557 4.903 4.340 0.009 0.000 0.271 366 R C -1.595 175.107 176.300 0.671 0.000 1.010 366 R CA -0.793 55.468 56.100 0.269 0.000 0.897 366 R CB 0.775 31.106 30.300 0.052 0.000 1.236 366 R HN 0.094 nan 8.270 nan 0.000 0.466 367 F N 0.476 120.552 119.950 0.210 0.000 2.458 367 F HA 0.558 5.090 4.527 0.009 0.000 0.330 367 F C -0.640 175.236 175.800 0.127 0.000 1.082 367 F CA -1.462 56.686 58.000 0.246 0.000 0.995 367 F CB 1.346 40.431 39.000 0.140 0.000 1.170 367 F HN 0.443 nan 8.300 nan 0.000 0.478 368 W N 3.721 125.070 121.300 0.080 0.000 2.632 368 W HA 0.658 5.324 4.660 0.010 0.000 0.328 368 W C -1.312 175.161 176.519 -0.075 0.000 1.044 368 W CA -0.774 56.546 57.345 -0.043 0.000 1.225 368 W CB 1.676 31.123 29.460 -0.022 0.000 1.396 368 W HN 0.097 nan 8.180 nan 0.000 0.499 369 L N 3.561 124.817 121.223 0.054 0.000 2.441 369 L HA 0.676 5.022 4.340 0.009 0.000 0.270 369 L C -0.679 176.195 176.870 0.006 0.000 0.973 369 L CA -0.517 54.332 54.840 0.015 0.000 0.842 369 L CB 1.320 43.349 42.059 -0.049 0.000 1.239 369 L HN 0.293 nan 8.230 nan 0.000 0.406 370 S N 3.685 119.413 115.700 0.048 0.000 2.599 370 S HA 1.011 5.487 4.470 0.009 0.000 0.287 370 S C -1.291 173.334 174.600 0.042 0.000 1.105 370 S CA 0.096 58.318 58.200 0.037 0.000 0.899 370 S CB 1.769 65.002 63.200 0.056 0.000 1.100 370 S HN 1.209 nan 8.310 nan 0.000 0.482 371 A N 1.707 124.555 122.820 0.047 0.000 2.491 371 A HA 0.783 5.108 4.320 0.009 0.000 0.293 371 A C -0.221 177.408 177.584 0.077 0.000 1.047 371 A CA -0.159 51.922 52.037 0.074 0.000 0.735 371 A CB 0.950 20.008 19.000 0.096 0.000 1.281 371 A HN 1.281 nan 8.150 nan 0.000 0.398 372 G N -0.354 108.487 108.800 0.069 0.000 2.725 372 G HA2 0.846 4.811 3.960 0.009 0.000 0.288 372 G HA3 0.846 4.811 3.960 0.009 0.000 0.288 372 G C -0.839 174.094 174.900 0.054 0.000 1.399 372 G CA -0.055 45.074 45.100 0.048 0.000 0.859 372 G HN 1.454 nan 8.290 nan 0.000 0.479 373 T N -1.158 113.396 114.554 0.000 0.000 2.993 373 T HA 0.650 5.005 4.350 0.009 0.000 0.312 373 T C -1.048 173.564 174.700 -0.147 0.000 1.115 373 T CA -0.330 61.701 62.100 -0.115 0.000 1.027 373 T CB 1.769 70.604 68.868 -0.054 0.000 1.116 373 T HN 0.523 nan 8.240 nan 0.000 0.464 374 T N 4.398 118.808 114.554 -0.240 0.000 2.807 374 T HA 0.491 4.846 4.350 0.009 0.000 0.279 374 T C -1.590 172.967 174.700 -0.239 0.000 0.993 374 T CA -0.415 61.565 62.100 -0.201 0.000 0.970 374 T CB 0.821 69.583 68.868 -0.177 0.000 0.950 374 T HN 0.598 nan 8.240 nan 0.000 0.441 375 Y N 2.147 122.201 120.300 -0.410 0.000 2.326 375 Y HA 0.567 5.123 4.550 0.009 0.000 0.331 375 Y C -0.387 175.183 175.900 -0.550 0.000 0.962 375 Y CA -1.238 56.501 58.100 -0.602 0.000 1.167 375 Y CB 0.747 38.759 38.460 -0.745 0.000 1.148 375 Y HN 0.768 nan 8.280 nan 0.000 0.463 376 A N 5.991 128.798 122.820 -0.021 0.000 2.269 376 A HA 0.303 4.628 4.320 0.009 0.000 0.302 376 A C -0.147 177.548 177.584 0.186 0.000 1.266 376 A CA -0.425 51.609 52.037 -0.004 0.000 0.894 376 A CB -0.028 18.952 19.000 -0.034 0.000 1.147 376 A HN 0.912 nan 8.150 nan 0.000 0.537 377 F N 1.901 121.946 119.950 0.159 0.000 2.010 377 F HA -0.087 4.445 4.527 0.009 0.000 0.296 377 F C 1.542 177.412 175.800 0.116 0.000 1.146 377 F CA 2.055 60.115 58.000 0.101 0.000 1.181 377 F CB -0.132 38.894 39.000 0.044 0.000 0.965 377 F HN 0.720 nan 8.300 nan 0.000 0.480 378 N N -1.473 117.420 118.700 0.321 0.000 2.747 378 N HA 0.081 4.827 4.740 0.009 0.000 0.262 378 N C -0.199 175.404 175.510 0.155 0.000 1.261 378 N CA -0.278 52.889 53.050 0.195 0.000 0.809 378 N CB 1.289 39.876 38.487 0.167 0.000 1.450 378 N HN 0.226 nan 8.380 nan 0.000 0.560 379 K N -0.081 120.380 120.400 0.102 0.000 3.065 379 K HA -0.291 4.034 4.320 0.009 0.000 0.290 379 K C -0.254 176.393 176.600 0.078 0.000 1.093 379 K CA 2.423 58.750 56.287 0.067 0.000 0.884 379 K CB -0.529 32.001 32.500 0.050 0.000 1.254 379 K HN 0.519 nan 8.250 nan 0.000 0.421 380 D N -1.404 119.075 120.400 0.132 0.000 2.602 380 D HA 0.206 4.852 4.640 0.009 0.000 0.284 380 D C 0.178 176.618 176.300 0.234 0.000 1.065 380 D CA 0.796 54.872 54.000 0.126 0.000 0.923 380 D CB 0.367 41.259 40.800 0.154 0.000 1.373 380 D HN 0.288 nan 8.370 nan 0.000 0.492 381 A N 0.495 123.531 122.820 0.359 0.000 2.337 381 A HA 0.743 5.069 4.320 0.009 0.000 0.329 381 A C -0.345 177.384 177.584 0.242 0.000 1.146 381 A CA -0.368 51.947 52.037 0.462 0.000 0.800 381 A CB 1.193 20.601 19.000 0.680 0.000 1.220 381 A HN 0.072 nan 8.150 nan 0.000 0.472 382 S N 0.162 115.933 115.700 0.118 0.000 2.537 382 S HA 0.643 5.118 4.470 0.009 0.000 0.271 382 S C -1.242 173.260 174.600 -0.162 0.000 1.148 382 S CA -0.553 57.575 58.200 -0.121 0.000 0.868 382 S CB 1.048 64.216 63.200 -0.054 0.000 1.115 382 S HN 1.893 nan 8.310 nan 0.000 0.461 383 V N 1.377 121.082 119.914 -0.348 0.000 2.715 383 V HA 0.730 4.856 4.120 0.009 0.000 0.310 383 V C -1.723 174.192 176.094 -0.299 0.000 1.054 383 V CA -0.462 61.603 62.300 -0.390 0.000 0.928 383 V CB 1.900 33.410 31.823 -0.521 0.000 1.007 383 V HN 1.056 nan 8.190 nan 0.000 0.437 384 D N 3.629 123.854 120.400 -0.292 0.000 2.342 384 D HA 0.640 5.285 4.640 0.009 0.000 0.243 384 D C -1.020 175.181 176.300 -0.165 0.000 1.019 384 D CA -0.109 53.775 54.000 -0.194 0.000 0.864 384 D CB 2.280 42.983 40.800 -0.161 0.000 1.315 384 D HN 0.391 nan 8.370 nan 0.000 0.468 385 V N 0.346 120.208 119.914 -0.087 0.000 2.588 385 V HA 0.775 4.900 4.120 0.009 0.000 0.304 385 V C 0.321 176.420 176.094 0.008 0.000 1.042 385 V CA -0.766 61.522 62.300 -0.020 0.000 0.877 385 V CB 2.060 33.905 31.823 0.036 0.000 0.996 385 V HN 0.657 nan 8.190 nan 0.000 0.425 386 G N 2.849 111.674 108.800 0.042 0.000 2.530 386 G HA2 0.669 4.635 3.960 0.009 0.000 0.316 386 G HA3 0.669 4.635 3.960 0.009 0.000 0.316 386 G C -1.435 173.526 174.900 0.102 0.000 1.298 386 G CA -0.515 44.605 45.100 0.035 0.000 0.948 386 G HN 0.578 nan 8.290 nan 0.000 0.486 387 V N 1.017 120.980 119.914 0.083 0.000 2.525 387 V HA 0.755 4.880 4.120 0.009 0.000 0.299 387 V C -0.168 175.917 176.094 -0.014 0.000 1.034 387 V CA -0.796 61.558 62.300 0.090 0.000 0.863 387 V CB 1.497 33.445 31.823 0.209 0.000 0.999 387 V HN 0.780 nan 8.190 nan 0.000 0.423 388 S N 3.496 119.113 115.700 -0.138 0.000 2.548 388 S HA 0.711 5.187 4.470 0.009 0.000 0.276 388 S C -1.916 172.427 174.600 -0.427 0.000 1.129 388 S CA -0.443 57.655 58.200 -0.171 0.000 0.931 388 S CB 1.500 64.694 63.200 -0.010 0.000 1.068 388 S HN 0.771 nan 8.310 nan 0.000 0.480 389 Y N 5.301 125.180 120.300 -0.701 0.000 2.338 389 Y HA 0.621 5.176 4.550 0.009 0.000 0.328 389 Y C -1.014 174.491 175.900 -0.658 0.000 0.965 389 Y CA -1.097 56.340 58.100 -1.104 0.000 1.208 389 Y CB 0.841 38.272 38.460 -1.715 0.000 1.132 389 Y HN 0.638 nan 8.280 nan 0.000 0.469 390 M N 6.443 125.590 119.600 -0.756 0.000 2.157 390 M HA 0.229 4.714 4.480 0.009 0.000 0.354 390 M C -1.338 174.630 176.300 -0.553 0.000 1.170 390 M CA -0.365 54.497 55.300 -0.731 0.000 1.060 390 M CB 0.909 33.003 32.600 -0.843 0.000 1.615 390 M HN 0.838 nan 8.290 nan 0.000 0.460 391 H N 1.898 120.630 119.070 -0.563 0.000 2.860 391 H HA 0.539 5.100 4.556 0.009 0.000 0.312 391 H C -0.581 174.599 175.328 -0.246 0.000 0.995 391 H CA -0.391 55.429 56.048 -0.381 0.000 1.311 391 H CB 1.148 30.637 29.762 -0.455 0.000 1.478 391 H HN 0.807 nan 8.280 nan 0.000 0.508 392 G N 4.487 112.974 108.800 -0.522 0.000 2.377 392 G HA2 0.298 4.264 3.960 0.009 0.000 0.316 392 G HA3 0.298 4.264 3.960 0.009 0.000 0.316 392 G C -0.450 174.142 174.900 -0.513 0.000 1.115 392 G CA -0.836 44.036 45.100 -0.380 0.000 0.952 392 G HN 0.872 nan 8.290 nan 0.000 0.441 393 Q N 1.579 121.121 119.800 -0.430 0.000 2.450 393 Q HA 0.186 4.531 4.340 0.009 0.000 0.294 393 Q C 0.528 176.424 176.000 -0.173 0.000 1.129 393 Q CA 0.046 55.680 55.803 -0.281 0.000 0.970 393 Q CB 0.563 29.212 28.738 -0.148 0.000 1.294 393 Q HN 0.399 nan 8.270 nan 0.000 0.453 394 S N 1.216 116.852 115.700 -0.106 0.000 2.548 394 S HA 0.517 4.992 4.470 0.009 0.000 0.277 394 S C -0.475 174.110 174.600 -0.025 0.000 1.315 394 S CA -0.212 57.954 58.200 -0.056 0.000 1.050 394 S CB -0.082 63.103 63.200 -0.025 0.000 0.918 394 S HN 1.078 nan 8.310 nan 0.000 0.497 395 V N 3.188 123.095 119.914 -0.012 0.000 2.888 395 V HA 0.660 4.785 4.120 0.009 0.000 0.309 395 V C -0.643 175.468 176.094 0.028 0.000 1.114 395 V CA -1.264 61.040 62.300 0.007 0.000 0.940 395 V CB 1.675 33.499 31.823 0.001 0.000 1.021 395 V HN 0.968 nan 8.190 nan 0.000 0.426 396 K N 4.313 124.739 120.400 0.043 0.000 2.276 396 K HA 0.660 4.985 4.320 0.009 0.000 0.283 396 K C -0.904 175.747 176.600 0.085 0.000 1.044 396 K CA -0.410 55.923 56.287 0.076 0.000 0.944 396 K CB 1.621 34.162 32.500 0.069 0.000 1.012 396 K HN 0.773 nan 8.250 nan 0.000 0.472 397 I N 2.129 122.780 120.570 0.135 0.000 2.498 397 I HA 0.131 4.306 4.170 0.009 0.000 0.301 397 I C -0.318 175.928 176.117 0.216 0.000 0.984 397 I CA -1.042 60.333 61.300 0.126 0.000 1.204 397 I CB 1.579 39.614 38.000 0.060 0.000 1.362 397 I HN 0.662 nan 8.210 nan 0.000 0.471 398 N N 3.424 122.221 118.700 0.162 0.000 2.818 398 N HA 0.162 4.908 4.740 0.009 0.000 0.301 398 N C -0.709 174.914 175.510 0.188 0.000 1.821 398 N CA -0.296 52.862 53.050 0.182 0.000 0.930 398 N CB 0.564 39.113 38.487 0.104 0.000 1.263 398 N HN 0.532 nan 8.380 nan 0.000 0.487 399 E N 0.016 120.386 120.200 0.284 0.000 2.277 399 E HA 0.526 4.881 4.350 0.009 0.000 0.274 399 E C 1.095 177.906 176.600 0.352 0.000 1.022 399 E CA -0.290 56.257 56.400 0.246 0.000 0.853 399 E CB 0.768 30.551 29.700 0.138 0.000 1.086 399 E HN 0.391 nan 8.360 nan 0.000 0.397 400 G N 3.936 112.880 108.800 0.240 0.000 2.578 400 G HA2 -0.280 3.686 3.960 0.009 0.000 0.313 400 G HA3 -0.280 3.686 3.960 0.009 0.000 0.313 400 G C -1.372 173.594 174.900 0.110 0.000 1.324 400 G CA 0.176 45.406 45.100 0.217 0.000 0.955 400 G HN 0.691 nan 8.290 nan 0.000 0.541 401 P HA 0.186 nan 4.420 nan 0.000 0.255 401 P C -0.219 176.859 177.300 -0.370 0.000 1.248 401 P CA 0.558 63.486 63.100 -0.286 0.000 0.807 401 P CB 0.076 31.517 31.700 -0.430 0.000 1.150 402 Y N 0.041 120.375 120.300 0.057 0.000 2.432 402 Y HA 0.490 5.046 4.550 0.009 0.000 0.322 402 Y C 1.104 176.944 175.900 -0.098 0.000 1.246 402 Y CA -0.642 57.380 58.100 -0.130 0.000 1.268 402 Y CB 0.847 39.090 38.460 -0.362 0.000 1.276 402 Y HN -0.224 nan 8.280 nan 0.000 0.499 403 Q N 1.814 121.521 119.800 -0.155 0.000 2.397 403 Q HA 0.376 4.721 4.340 0.009 0.000 0.260 403 Q C -1.700 174.230 176.000 -0.118 0.000 1.002 403 Q CA -0.412 55.383 55.803 -0.015 0.000 0.716 403 Q CB 1.061 29.791 28.738 -0.013 0.000 1.258 403 Q HN 0.509 nan 8.270 nan 0.000 0.477 404 F N 0.445 120.448 119.950 0.088 0.000 2.525 404 F HA 0.562 5.095 4.527 0.009 0.000 0.346 404 F C 0.387 176.214 175.800 0.045 0.000 1.072 404 F CA -1.182 56.858 58.000 0.068 0.000 1.033 404 F CB 0.960 40.008 39.000 0.079 0.000 1.324 404 F HN 0.304 nan 8.300 nan 0.000 0.491 405 E N -0.073 120.283 120.200 0.260 0.000 2.278 405 E HA 0.459 4.814 4.350 0.009 0.000 0.272 405 E C -1.697 174.971 176.600 0.114 0.000 0.890 405 E CA -0.406 56.077 56.400 0.139 0.000 0.770 405 E CB 1.811 31.563 29.700 0.087 0.000 1.212 405 E HN 0.517 nan 8.360 nan 0.000 0.415 406 S N 3.310 119.050 115.700 0.066 0.000 2.482 406 S HA 0.553 5.028 4.470 0.009 0.000 0.303 406 S C -1.518 173.080 174.600 -0.003 0.000 1.091 406 S CA -0.584 57.635 58.200 0.032 0.000 1.057 406 S CB 1.193 64.396 63.200 0.005 0.000 1.031 406 S HN 0.565 nan 8.310 nan 0.000 0.485 407 E N 2.320 122.513 120.200 -0.013 0.000 2.404 407 E HA 0.587 4.943 4.350 0.009 0.000 0.298 407 E C -0.706 175.864 176.600 -0.049 0.000 0.908 407 E CA -0.685 55.686 56.400 -0.049 0.000 0.808 407 E CB 0.630 30.313 29.700 -0.029 0.000 1.380 407 E HN 0.656 nan 8.360 nan 0.000 0.392 408 G N 3.229 111.975 108.800 -0.090 0.000 2.682 408 G HA2 0.589 4.555 3.960 0.009 0.000 0.300 408 G HA3 0.589 4.555 3.960 0.009 0.000 0.300 408 G C -1.029 173.807 174.900 -0.106 0.000 1.391 408 G CA -0.942 44.118 45.100 -0.066 0.000 0.990 408 G HN 0.561 nan 8.290 nan 0.000 0.501 409 K N -0.148 120.234 120.400 -0.030 0.000 2.400 409 K HA 0.946 5.271 4.320 0.009 0.000 0.249 409 K C -0.488 176.115 176.600 0.005 0.000 1.069 409 K CA -0.961 55.324 56.287 -0.005 0.000 0.965 409 K CB 2.116 34.745 32.500 0.216 0.000 1.365 409 K HN 1.235 nan 8.250 nan 0.000 0.539 410 A N -0.528 122.313 122.820 0.034 0.000 2.590 410 A HA 0.484 4.810 4.320 0.009 0.000 0.296 410 A C -2.487 175.078 177.584 -0.031 0.000 1.050 410 A CA -0.862 51.169 52.037 -0.010 0.000 0.697 410 A CB 0.609 19.505 19.000 -0.175 0.000 1.277 410 A HN 0.625 nan 8.150 nan 0.000 0.411 411 W N 1.214 122.399 121.300 -0.191 0.000 2.656 411 W HA 0.684 5.349 4.660 0.009 0.000 0.327 411 W C -0.624 175.507 176.519 -0.646 0.000 1.041 411 W CA -0.269 56.853 57.345 -0.371 0.000 1.229 411 W CB 1.918 31.154 29.460 -0.374 0.000 1.397 411 W HN 0.610 nan 8.180 nan 0.000 0.479 412 L N 4.170 125.057 121.223 -0.561 0.000 2.329 412 L HA 0.668 5.014 4.340 0.009 0.000 0.279 412 L C -0.973 175.545 176.870 -0.587 0.000 1.014 412 L CA -0.928 53.628 54.840 -0.473 0.000 0.814 412 L CB 0.954 42.863 42.059 -0.249 0.000 1.257 412 L HN 0.213 nan 8.230 nan 0.000 0.424 413 F N 0.512 120.516 119.950 0.089 0.000 2.547 413 F HA 0.779 5.312 4.527 0.009 0.000 0.316 413 F C 0.455 176.317 175.800 0.104 0.000 1.121 413 F CA -0.737 57.338 58.000 0.125 0.000 0.911 413 F CB 2.360 41.462 39.000 0.169 0.000 1.179 413 F HN 0.420 nan 8.300 nan 0.000 0.443 414 G N 0.469 109.419 108.800 0.249 0.000 2.706 414 G HA2 0.577 4.543 3.960 0.009 0.000 0.297 414 G HA3 0.577 4.543 3.960 0.009 0.000 0.297 414 G C -1.866 173.106 174.900 0.120 0.000 1.403 414 G CA -0.764 44.448 45.100 0.186 0.000 0.954 414 G HN 0.579 nan 8.290 nan 0.000 0.500 415 T N 0.413 115.035 114.554 0.113 0.000 2.893 415 T HA 0.656 5.012 4.350 0.009 0.000 0.293 415 T C -0.703 173.963 174.700 -0.057 0.000 1.027 415 T CA -0.617 61.472 62.100 -0.019 0.000 0.988 415 T CB 1.287 70.143 68.868 -0.020 0.000 1.043 415 T HN 0.555 nan 8.240 nan 0.000 0.461 416 N N 1.514 120.076 118.700 -0.229 0.000 2.277 416 N HA 0.576 5.322 4.740 0.009 0.000 0.286 416 N C -1.779 173.486 175.510 -0.408 0.000 1.140 416 N CA -0.621 52.325 53.050 -0.173 0.000 0.799 416 N CB 1.874 40.320 38.487 -0.068 0.000 1.596 416 N HN 0.348 nan 8.380 nan 0.000 0.473 417 F N 0.752 120.720 119.950 0.029 0.000 2.508 417 F HA 0.442 4.975 4.527 0.009 0.000 0.325 417 F C -0.214 175.616 175.800 0.051 0.000 1.090 417 F CA -0.640 57.391 58.000 0.052 0.000 0.945 417 F CB 1.618 40.687 39.000 0.116 0.000 1.156 417 F HN 0.308 nan 8.300 nan 0.000 0.463 418 N N 2.011 120.872 118.700 0.268 0.000 2.442 418 N HA 0.331 5.076 4.740 0.009 0.000 0.274 418 N C -1.907 173.845 175.510 0.404 0.000 1.002 418 N CA -0.620 52.567 53.050 0.229 0.000 0.910 418 N CB 1.530 40.076 38.487 0.099 0.000 1.244 418 N HN 0.461 nan 8.380 nan 0.000 0.492 419 Y N 1.962 122.453 120.300 0.318 0.000 2.406 419 Y HA 0.716 5.272 4.550 0.010 0.000 0.340 419 Y C -1.318 174.831 175.900 0.415 0.000 0.975 419 Y CA -1.191 57.149 58.100 0.399 0.000 1.056 419 Y CB 1.333 40.095 38.460 0.504 0.000 1.210 419 Y HN 0.579 nan 8.280 nan 0.000 0.448 420 A N 6.400 129.027 122.820 -0.321 0.000 2.365 420 A HA 0.707 5.033 4.320 0.009 0.000 0.318 420 A C -1.205 176.308 177.584 -0.119 0.000 1.091 420 A CA -0.664 51.275 52.037 -0.163 0.000 0.763 420 A CB 0.617 19.579 19.000 -0.063 0.000 1.248 420 A HN 0.762 nan 8.150 nan 0.000 0.442 421 F N 0.000 119.808 119.950 -0.237 0.000 2.286 421 F HA 0.000 4.532 4.527 0.009 0.000 0.279 421 F CA 0.000 57.925 58.000 -0.126 0.000 1.383 421 F CB 0.000 39.013 39.000 0.022 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574