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 3l8i_1_D DATA FIRST_RESID 8 DATA SEQUENCE MKNEAETTSM VSMPLYAVMY PVFNELERVN LSAAQTLRAA FIKAEKENPG DATA SEQUENCE LTQDIIMKIL EKKSVEVNFT ESLLRMAADD VEEYMIERPE PEFQDLNEKA DATA SEQUENCE RALKQILSKI PDEINDRVRF LQTIKDIASA IKELLDTVNN VFKKYQYQNR DATA SEQUENCE RALEHQKKEF VKYSKSFSDT LKTYFKDGKA INVFVSANRL IHQTNLILQT DATA SEQUENCE FKT 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.305 176.300 0.009 0.000 1.140 8 M CA 0.000 55.304 55.300 0.007 0.000 0.988 8 M CB 0.000 32.604 32.600 0.006 0.000 1.302 9 K N 0.291 120.697 120.400 0.009 0.000 2.228 9 K HA 0.016 4.335 4.320 -0.002 0.000 0.202 9 K C 1.333 177.939 176.600 0.011 0.000 1.051 9 K CA 1.112 57.405 56.287 0.010 0.000 0.960 9 K CB -0.193 32.313 32.500 0.009 0.000 0.743 9 K HN 0.370 nan 8.250 nan 0.000 0.458 10 N N 2.087 120.792 118.700 0.009 0.000 2.069 10 N HA -0.199 4.540 4.740 -0.002 0.000 0.191 10 N C 1.388 176.904 175.510 0.010 0.000 1.031 10 N CA 1.516 54.571 53.050 0.009 0.000 0.852 10 N CB 0.114 38.605 38.487 0.006 0.000 1.018 10 N HN 0.308 nan 8.380 nan 0.000 0.423 11 E N 0.056 120.262 120.200 0.010 0.000 2.204 11 E HA -0.102 4.246 4.350 -0.002 0.000 0.195 11 E C 1.823 178.433 176.600 0.017 0.000 0.990 11 E CA 0.945 57.352 56.400 0.012 0.000 0.821 11 E CB -0.075 29.632 29.700 0.011 0.000 0.750 11 E HN 0.429 nan 8.360 nan 0.000 0.477 12 A N 1.907 124.738 122.820 0.018 0.000 1.930 12 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 12 A C 2.074 179.674 177.584 0.027 0.000 1.176 12 A CA 1.377 53.428 52.037 0.023 0.000 0.632 12 A CB -0.336 18.676 19.000 0.021 0.000 0.819 12 A HN 0.364 nan 8.150 nan 0.000 0.445 13 E N -0.739 119.474 120.200 0.023 0.000 2.076 13 E HA -0.037 4.311 4.350 -0.002 0.000 0.190 13 E C 0.977 177.589 176.600 0.022 0.000 0.979 13 E CA 1.022 57.436 56.400 0.024 0.000 0.807 13 E CB -0.664 29.047 29.700 0.018 0.000 0.761 13 E HN 0.253 nan 8.360 nan 0.000 0.454 14 T N 1.295 115.858 114.554 0.015 0.000 2.834 14 T HA 0.062 4.411 4.350 -0.002 0.000 0.298 14 T C -0.254 174.456 174.700 0.017 0.000 0.966 14 T CA -0.264 61.841 62.100 0.009 0.000 1.141 14 T CB 0.675 69.546 68.868 0.004 0.000 0.905 14 T HN 0.117 nan 8.240 nan 0.000 0.535 15 T N 5.073 119.633 114.554 0.010 0.000 2.851 15 T HA 0.373 4.722 4.350 -0.002 0.000 0.298 15 T C 0.450 175.166 174.700 0.026 0.000 0.977 15 T CA -0.571 61.547 62.100 0.031 0.000 1.126 15 T CB 0.518 69.390 68.868 0.005 0.000 0.916 15 T HN 0.806 nan 8.240 nan 0.000 0.529 16 S N 3.383 119.110 115.700 0.045 0.000 2.617 16 S HA 0.347 4.815 4.470 -0.002 0.000 0.283 16 S C 1.518 176.142 174.600 0.040 0.000 1.189 16 S CA -1.024 57.197 58.200 0.033 0.000 1.036 16 S CB 1.036 64.254 63.200 0.030 0.000 1.014 16 S HN 0.794 nan 8.310 nan 0.000 0.522 17 M N 2.015 121.630 119.600 0.025 0.000 2.108 17 M HA -0.118 4.361 4.480 -0.002 0.000 0.257 17 M C 1.596 177.914 176.300 0.030 0.000 1.071 17 M CA 1.954 57.267 55.300 0.023 0.000 1.093 17 M CB -0.478 32.129 32.600 0.012 0.000 1.345 17 M HN 0.629 nan 8.290 nan 0.000 0.403 18 V N -0.197 119.735 119.914 0.029 0.000 3.305 18 V HA -0.113 4.006 4.120 -0.002 0.000 0.269 18 V C 1.448 177.561 176.094 0.031 0.000 1.157 18 V CA 1.800 64.115 62.300 0.025 0.000 1.157 18 V CB -0.306 31.529 31.823 0.021 0.000 0.772 18 V HN 0.584 nan 8.190 nan 0.000 0.498 19 S N -0.572 115.159 115.700 0.051 0.000 2.575 19 S HA 0.125 4.594 4.470 -0.002 0.000 0.215 19 S C 1.619 176.258 174.600 0.066 0.000 0.966 19 S CA 0.134 58.366 58.200 0.054 0.000 0.911 19 S CB 0.073 63.336 63.200 0.105 0.000 0.780 19 S HN 0.550 nan 8.310 nan 0.000 0.514 20 M N 2.047 121.698 119.600 0.085 0.000 2.149 20 M HA -0.059 4.420 4.480 -0.002 0.000 0.261 20 M C -1.436 174.883 176.300 0.032 0.000 1.064 20 M CA 1.607 56.974 55.300 0.112 0.000 1.102 20 M CB -1.297 31.338 32.600 0.058 0.000 1.369 20 M HN 0.099 nan 8.290 nan 0.000 0.408 21 P HA -0.134 nan 4.420 nan 0.000 0.222 21 P C 1.419 178.621 177.300 -0.164 0.000 1.147 21 P CA 0.812 63.869 63.100 -0.072 0.000 0.790 21 P CB -0.277 31.392 31.700 -0.051 0.000 0.780 22 L N -1.258 119.809 121.223 -0.261 0.000 2.012 22 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 22 L C 1.901 178.383 176.870 -0.646 0.000 1.073 22 L CA 2.098 56.651 54.840 -0.479 0.000 0.748 22 L CB -1.333 40.306 42.059 -0.699 0.000 0.891 22 L HN -0.017 nan 8.230 nan 0.000 0.431 23 Y N -1.183 118.919 120.300 -0.329 0.000 2.448 23 Y HA 0.261 4.810 4.550 -0.002 0.000 0.289 23 Y C 2.347 178.138 175.900 -0.181 0.000 1.114 23 Y CA 0.641 58.494 58.100 -0.411 0.000 1.235 23 Y CB -0.711 37.529 38.460 -0.366 0.000 1.045 23 Y HN 0.238 nan 8.280 nan 0.000 0.554 24 A N -1.148 121.666 122.820 -0.010 0.000 2.095 24 A HA 0.194 4.513 4.320 -0.002 0.000 0.212 24 A C 1.818 179.372 177.584 -0.051 0.000 1.162 24 A CA 1.030 53.061 52.037 -0.011 0.000 0.753 24 A CB -0.313 18.684 19.000 -0.006 0.000 0.840 24 A HN 0.202 nan 8.150 nan 0.000 0.468 25 V N -1.106 118.745 119.914 -0.104 0.000 2.950 25 V HA 0.006 4.125 4.120 -0.002 0.000 0.231 25 V C 2.300 178.247 176.094 -0.245 0.000 1.205 25 V CA 0.963 63.176 62.300 -0.145 0.000 1.239 25 V CB -0.405 31.336 31.823 -0.136 0.000 1.050 25 V HN 0.332 nan 8.190 nan 0.000 0.498 26 M N -0.573 118.821 119.600 -0.344 0.000 2.098 26 M HA -0.049 4.430 4.480 -0.002 0.000 0.262 26 M C 2.347 178.277 176.300 -0.616 0.000 1.072 26 M CA 1.786 56.683 55.300 -0.671 0.000 1.133 26 M CB -1.368 30.757 32.600 -0.792 0.000 1.344 26 M HN 0.322 nan 8.290 nan 0.000 0.414 27 Y N 0.428 120.504 120.300 -0.373 0.000 2.102 27 Y HA -0.166 4.383 4.550 -0.001 0.000 0.280 27 Y C -0.203 175.635 175.900 -0.103 0.000 1.178 27 Y CA 1.490 59.528 58.100 -0.103 0.000 1.146 27 Y CB -2.783 35.714 38.460 0.061 0.000 0.968 27 Y HN 0.226 nan 8.280 nan 0.000 0.504 28 P HA -0.153 nan 4.420 nan 0.000 0.216 28 P C 1.962 179.226 177.300 -0.060 0.000 1.150 28 P CA 1.732 64.830 63.100 -0.004 0.000 0.837 28 P CB -0.046 31.640 31.700 -0.023 0.000 0.786 29 V N -1.322 118.479 119.914 -0.189 0.000 2.270 29 V HA -0.218 3.901 4.120 -0.002 0.000 0.245 29 V C 2.214 178.261 176.094 -0.078 0.000 1.043 29 V CA 1.748 63.929 62.300 -0.198 0.000 1.014 29 V CB -1.490 30.104 31.823 -0.382 0.000 0.645 29 V HN -0.056 nan 8.190 nan 0.000 0.447 30 F N 1.276 121.193 119.950 -0.055 0.000 2.126 30 F HA -0.137 4.391 4.527 0.001 0.000 0.299 30 F C 2.370 178.136 175.800 -0.056 0.000 1.096 30 F CA 1.114 59.071 58.000 -0.073 0.000 1.255 30 F CB -1.437 37.478 39.000 -0.141 0.000 0.997 30 F HN 0.216 nan 8.300 nan 0.000 0.479 31 N N 0.541 119.313 118.700 0.120 0.000 2.104 31 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 31 N C 1.716 177.263 175.510 0.062 0.000 1.024 31 N CA 1.519 54.610 53.050 0.069 0.000 0.853 31 N CB -0.551 37.969 38.487 0.056 0.000 1.008 31 N HN 0.445 nan 8.380 nan 0.000 0.424 32 E N 0.006 120.240 120.200 0.056 0.000 2.208 32 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 32 E C 1.699 178.346 176.600 0.079 0.000 0.988 32 E CA 0.222 56.656 56.400 0.057 0.000 0.828 32 E CB -0.040 29.686 29.700 0.043 0.000 0.763 32 E HN 0.123 nan 8.360 nan 0.000 0.478 33 L N 1.480 122.759 121.223 0.093 0.000 2.141 33 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 33 L C 2.085 179.005 176.870 0.083 0.000 1.094 33 L CA 1.685 56.586 54.840 0.102 0.000 0.763 33 L CB -0.179 41.965 42.059 0.142 0.000 0.908 33 L HN -0.007 nan 8.230 nan 0.000 0.437 34 E N -0.561 119.683 120.200 0.073 0.000 2.118 34 E HA -0.256 4.092 4.350 -0.002 0.000 0.195 34 E C 2.271 178.901 176.600 0.050 0.000 0.992 34 E CA 1.348 57.777 56.400 0.048 0.000 0.804 34 E CB 0.017 29.739 29.700 0.036 0.000 0.741 34 E HN 0.443 nan 8.360 nan 0.000 0.458 35 R N -0.516 120.021 120.500 0.063 0.000 2.081 35 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 35 R C 2.457 178.809 176.300 0.086 0.000 1.131 35 R CA 1.628 57.773 56.100 0.074 0.000 0.960 35 R CB -0.240 30.112 30.300 0.086 0.000 0.856 35 R HN 0.272 nan 8.270 nan 0.000 0.436 36 V N -3.135 116.835 119.914 0.093 0.000 3.471 36 V HA 0.177 4.295 4.120 -0.002 0.000 0.258 36 V C 0.382 176.518 176.094 0.070 0.000 1.192 36 V CA 0.421 62.779 62.300 0.097 0.000 1.116 36 V CB -0.163 31.733 31.823 0.122 0.000 0.792 36 V HN 0.280 nan 8.190 nan 0.000 0.459 37 N N -0.482 118.253 118.700 0.058 0.000 2.793 37 N HA 0.293 5.031 4.740 -0.002 0.000 0.251 37 N C -0.002 175.525 175.510 0.027 0.000 1.308 37 N CA -0.328 52.747 53.050 0.042 0.000 0.781 37 N CB 1.582 40.098 38.487 0.048 0.000 1.439 37 N HN 0.161 nan 8.380 nan 0.000 0.562 38 L N 2.600 123.831 121.223 0.015 0.000 2.131 38 L HA -0.012 4.327 4.340 -0.002 0.000 0.206 38 L C 2.472 179.333 176.870 -0.015 0.000 1.087 38 L CA 1.756 56.597 54.840 0.001 0.000 0.767 38 L CB -0.244 41.815 42.059 -0.001 0.000 0.917 38 L HN 0.679 nan 8.230 nan 0.000 0.441 39 S N -0.489 115.204 115.700 -0.010 0.000 2.343 39 S HA -0.210 4.259 4.470 -0.002 0.000 0.219 39 S C 2.170 176.753 174.600 -0.030 0.000 1.033 39 S CA 1.008 59.197 58.200 -0.019 0.000 1.014 39 S CB -1.127 62.067 63.200 -0.009 0.000 0.915 39 S HN 0.415 nan 8.310 nan 0.000 0.435 40 A N 2.546 125.357 122.820 -0.015 0.000 1.883 40 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 40 A C 2.606 180.153 177.584 -0.062 0.000 1.186 40 A CA 2.279 54.306 52.037 -0.017 0.000 0.624 40 A CB -1.649 17.361 19.000 0.016 0.000 0.822 40 A HN 0.985 nan 8.150 nan 0.000 0.444 41 A N -1.005 121.782 122.820 -0.056 0.000 1.902 41 A HA -0.216 4.102 4.320 -0.002 0.000 0.217 41 A C 2.147 179.583 177.584 -0.247 0.000 1.181 41 A CA 1.757 53.720 52.037 -0.124 0.000 0.623 41 A CB -0.554 18.434 19.000 -0.019 0.000 0.818 41 A HN 0.678 nan 8.150 nan 0.000 0.443 42 Q N -1.016 118.693 119.800 -0.153 0.000 2.046 42 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 42 Q C 2.242 178.141 176.000 -0.167 0.000 0.975 42 Q CA 1.933 57.646 55.803 -0.150 0.000 0.836 42 Q CB -0.374 28.313 28.738 -0.085 0.000 0.896 42 Q HN 0.682 nan 8.270 nan 0.000 0.428 43 T N 1.534 116.010 114.554 -0.130 0.000 2.746 43 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 43 T C 1.888 176.504 174.700 -0.140 0.000 1.039 43 T CA 0.949 62.985 62.100 -0.106 0.000 1.142 43 T CB -0.205 68.623 68.868 -0.067 0.000 0.866 43 T HN 0.138 nan 8.240 nan 0.000 0.444 44 L N 0.192 121.285 121.223 -0.217 0.000 2.027 44 L HA -0.015 4.324 4.340 -0.002 0.000 0.206 44 L C 2.943 179.578 176.870 -0.392 0.000 1.074 44 L CA 1.226 55.924 54.840 -0.236 0.000 0.745 44 L CB -0.434 41.469 42.059 -0.258 0.000 0.898 44 L HN 0.129 nan 8.230 nan 0.000 0.433 45 R N 0.214 120.203 120.500 -0.851 0.000 2.097 45 R HA -0.239 4.099 4.340 -0.002 0.000 0.236 45 R C 2.318 178.550 176.300 -0.115 0.000 1.135 45 R CA 1.814 57.532 56.100 -0.637 0.000 0.934 45 R CB -0.390 29.584 30.300 -0.544 0.000 0.846 45 R HN 0.365 nan 8.270 nan 0.000 0.431 46 A N 0.617 123.367 122.820 -0.117 0.000 1.917 46 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 46 A C 2.353 179.938 177.584 0.002 0.000 1.182 46 A CA 2.052 54.070 52.037 -0.031 0.000 0.633 46 A CB -0.843 18.128 19.000 -0.048 0.000 0.819 46 A HN 0.590 nan 8.150 nan 0.000 0.448 47 A N -1.632 121.171 122.820 -0.028 0.000 1.930 47 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 47 A C 1.953 179.484 177.584 -0.088 0.000 1.175 47 A CA 1.417 53.410 52.037 -0.073 0.000 0.627 47 A CB -0.664 18.259 19.000 -0.128 0.000 0.815 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 F N -0.175 119.784 119.950 0.015 0.000 2.206 48 F HA -0.035 4.491 4.527 -0.003 0.000 0.298 48 F C 2.106 177.952 175.800 0.076 0.000 1.090 48 F CA 1.238 59.290 58.000 0.087 0.000 1.323 48 F CB -0.266 38.871 39.000 0.228 0.000 1.028 48 F HN 0.112 nan 8.300 nan 0.000 0.492 49 I N -0.082 120.641 120.570 0.255 0.000 2.142 49 I HA -0.327 3.842 4.170 -0.002 0.000 0.240 49 I C 2.514 178.697 176.117 0.110 0.000 1.078 49 I CA 1.449 62.862 61.300 0.188 0.000 1.343 49 I CB -0.463 37.651 38.000 0.188 0.000 1.046 49 I HN 0.034 nan 8.210 nan 0.000 0.405 50 K N 1.041 121.480 120.400 0.065 0.000 2.032 50 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 50 K C 2.206 178.816 176.600 0.017 0.000 1.048 50 K CA 1.722 58.027 56.287 0.030 0.000 0.927 50 K CB -0.159 32.343 32.500 0.002 0.000 0.712 50 K HN 0.323 nan 8.250 nan 0.000 0.441 51 A N 1.007 123.824 122.820 -0.005 0.000 1.858 51 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 51 A C 2.001 179.594 177.584 0.015 0.000 1.190 51 A CA 1.974 53.996 52.037 -0.026 0.000 0.617 51 A CB -0.648 18.289 19.000 -0.104 0.000 0.827 51 A HN 0.472 nan 8.150 nan 0.000 0.443 52 E N 0.017 120.249 120.200 0.054 0.000 2.110 52 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 52 E C 1.984 178.617 176.600 0.055 0.000 0.988 52 E CA 1.653 58.090 56.400 0.062 0.000 0.804 52 E CB -0.177 29.566 29.700 0.072 0.000 0.745 52 E HN 0.563 nan 8.360 nan 0.000 0.458 53 K N -0.089 120.348 120.400 0.061 0.000 2.288 53 K HA -0.095 4.224 4.320 -0.002 0.000 0.201 53 K C 1.637 178.261 176.600 0.040 0.000 1.048 53 K CA 1.094 57.417 56.287 0.060 0.000 0.956 53 K CB 0.105 32.646 32.500 0.069 0.000 0.746 53 K HN 0.204 nan 8.250 nan 0.000 0.461 54 E N -0.131 120.086 120.200 0.028 0.000 2.122 54 E HA -0.040 4.309 4.350 -0.002 0.000 0.190 54 E C -0.175 176.434 176.600 0.016 0.000 0.977 54 E CA 0.640 57.050 56.400 0.018 0.000 0.820 54 E CB 0.247 29.952 29.700 0.008 0.000 0.770 54 E HN 0.229 nan 8.360 nan 0.000 0.462 55 N N 1.149 119.859 118.700 0.017 0.000 2.727 55 N HA 0.194 4.933 4.740 -0.002 0.000 0.252 55 N C -2.854 172.669 175.510 0.022 0.000 1.283 55 N CA -1.178 51.881 53.050 0.015 0.000 0.782 55 N CB 1.763 40.254 38.487 0.007 0.000 1.199 55 N HN -0.109 nan 8.380 nan 0.000 0.520 56 P HA 0.121 nan 4.420 nan 0.000 0.265 56 P C 0.990 178.306 177.300 0.027 0.000 1.193 56 P CA 0.776 63.895 63.100 0.033 0.000 0.765 56 P CB 0.746 32.468 31.700 0.036 0.000 0.823 57 G N 1.811 110.629 108.800 0.029 0.000 2.184 57 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.206 57 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.206 57 G C 0.594 175.511 174.900 0.028 0.000 0.995 57 G CA 0.132 45.246 45.100 0.025 0.000 0.651 57 G HN 0.534 nan 8.290 nan 0.000 0.511 58 L N 1.131 122.375 121.223 0.035 0.000 2.072 58 L HA 0.198 4.536 4.340 -0.002 0.000 0.205 58 L C 2.817 179.728 176.870 0.069 0.000 1.079 58 L CA 3.192 58.055 54.840 0.039 0.000 0.752 58 L CB -0.581 41.494 42.059 0.028 0.000 0.906 58 L HN 0.244 nan 8.230 nan 0.000 0.436 59 T N -1.316 113.296 114.554 0.096 0.000 2.821 59 T HA -0.217 4.131 4.350 -0.002 0.000 0.267 59 T C 1.715 176.458 174.700 0.072 0.000 1.046 59 T CA 1.406 63.592 62.100 0.144 0.000 1.139 59 T CB -0.162 68.785 68.868 0.131 0.000 0.871 59 T HN 0.332 nan 8.240 nan 0.000 0.454 60 Q N 1.565 121.386 119.800 0.035 0.000 2.135 60 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 60 Q C 1.663 177.679 176.000 0.025 0.000 0.981 60 Q CA 1.737 57.551 55.803 0.019 0.000 0.856 60 Q CB -0.453 28.292 28.738 0.012 0.000 0.902 60 Q HN 0.383 nan 8.270 nan 0.000 0.425 61 D N -0.195 120.225 120.400 0.032 0.000 2.097 61 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 61 D C 1.914 178.236 176.300 0.036 0.000 0.984 61 D CA 1.376 55.393 54.000 0.028 0.000 0.826 61 D CB -0.185 40.629 40.800 0.023 0.000 0.973 61 D HN 0.387 nan 8.370 nan 0.000 0.460 62 I N 0.972 121.579 120.570 0.060 0.000 2.226 62 I HA -0.226 3.942 4.170 -0.002 0.000 0.245 62 I C 2.208 178.362 176.117 0.062 0.000 1.100 62 I CA 0.558 61.905 61.300 0.079 0.000 1.374 62 I CB -0.076 38.016 38.000 0.154 0.000 1.057 62 I HN -0.012 nan 8.210 nan 0.000 0.413 63 I N 0.144 120.742 120.570 0.048 0.000 2.252 63 I HA -0.243 3.925 4.170 -0.002 0.000 0.245 63 I C 2.508 178.632 176.117 0.012 0.000 1.102 63 I CA 1.583 62.893 61.300 0.017 0.000 1.385 63 I CB -0.878 37.116 38.000 -0.009 0.000 1.064 63 I HN 0.276 nan 8.210 nan 0.000 0.414 64 M N 0.359 119.967 119.600 0.014 0.000 2.229 64 M HA -0.128 4.351 4.480 -0.002 0.000 0.264 64 M C 2.080 178.387 176.300 0.011 0.000 1.063 64 M CA 1.248 56.554 55.300 0.010 0.000 1.114 64 M CB -0.963 31.642 32.600 0.009 0.000 1.387 64 M HN 0.166 nan 8.290 nan 0.000 0.420 65 K N 0.594 121.003 120.400 0.015 0.000 2.026 65 K HA -0.028 4.291 4.320 -0.002 0.000 0.208 65 K C 2.037 178.644 176.600 0.011 0.000 1.048 65 K CA 1.272 57.567 56.287 0.013 0.000 0.929 65 K CB -0.660 31.850 32.500 0.016 0.000 0.713 65 K HN 0.368 nan 8.250 nan 0.000 0.439 66 I N 1.270 121.849 120.570 0.015 0.000 2.226 66 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 66 I C 2.296 178.418 176.117 0.009 0.000 1.100 66 I CA 0.936 62.242 61.300 0.012 0.000 1.374 66 I CB -0.257 37.751 38.000 0.015 0.000 1.057 66 I HN 0.036 nan 8.210 nan 0.000 0.413 67 L N 0.187 121.414 121.223 0.007 0.000 2.131 67 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 67 L C 2.461 179.336 176.870 0.008 0.000 1.092 67 L CA 1.291 56.134 54.840 0.006 0.000 0.759 67 L CB -0.561 41.499 42.059 0.002 0.000 0.903 67 L HN 0.330 nan 8.230 nan 0.000 0.435 68 E N 0.438 120.643 120.200 0.008 0.000 2.268 68 E HA -0.161 4.187 4.350 -0.002 0.000 0.195 68 E C 1.350 177.956 176.600 0.009 0.000 0.995 68 E CA 0.697 57.101 56.400 0.008 0.000 0.836 68 E CB 0.300 30.004 29.700 0.006 0.000 0.763 68 E HN 0.351 nan 8.360 nan 0.000 0.491 69 K N 0.416 120.822 120.400 0.010 0.000 2.446 69 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 69 K C 1.347 177.959 176.600 0.021 0.000 1.027 69 K CA -0.079 56.215 56.287 0.011 0.000 1.166 69 K CB 0.432 32.933 32.500 0.002 0.000 0.869 69 K HN -0.064 nan 8.250 nan 0.000 0.504 70 K N 1.955 122.368 120.400 0.022 0.000 2.052 70 K HA -0.245 4.074 4.320 -0.002 0.000 0.215 70 K C 2.032 178.658 176.600 0.042 0.000 1.053 70 K CA 2.627 58.932 56.287 0.030 0.000 0.934 70 K CB -0.286 32.228 32.500 0.022 0.000 0.717 70 K HN 0.117 nan 8.250 nan 0.000 0.450 71 S N -0.701 115.021 115.700 0.038 0.000 2.428 71 S HA -0.066 4.403 4.470 -0.002 0.000 0.230 71 S C 2.052 176.687 174.600 0.058 0.000 1.014 71 S CA 1.042 59.269 58.200 0.045 0.000 0.957 71 S CB -0.369 62.852 63.200 0.035 0.000 0.784 71 S HN 0.132 nan 8.310 nan 0.000 0.499 72 V N 1.935 121.881 119.914 0.053 0.000 2.358 72 V HA -0.067 4.051 4.120 -0.002 0.000 0.246 72 V C 3.021 179.178 176.094 0.106 0.000 1.047 72 V CA 1.892 64.231 62.300 0.066 0.000 1.035 72 V CB -0.619 31.226 31.823 0.037 0.000 0.658 72 V HN 0.428 nan 8.190 nan 0.000 0.452 73 E N -0.141 120.113 120.200 0.089 0.000 2.150 73 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 73 E C 2.228 178.931 176.600 0.171 0.000 0.985 73 E CA 0.919 57.395 56.400 0.127 0.000 0.814 73 E CB -0.245 29.500 29.700 0.076 0.000 0.752 73 E HN 0.442 nan 8.360 nan 0.000 0.466 74 V N 1.985 121.978 119.914 0.130 0.000 2.307 74 V HA -0.238 3.880 4.120 -0.002 0.000 0.245 74 V C 1.950 178.133 176.094 0.149 0.000 1.045 74 V CA 1.649 64.034 62.300 0.141 0.000 1.024 74 V CB -0.464 31.424 31.823 0.107 0.000 0.651 74 V HN 0.195 nan 8.190 nan 0.000 0.449 75 N N -0.179 118.593 118.700 0.121 0.000 2.120 75 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 75 N C 1.626 177.179 175.510 0.073 0.000 1.024 75 N CA 1.500 54.600 53.050 0.084 0.000 0.852 75 N CB -0.553 37.977 38.487 0.072 0.000 1.003 75 N HN 0.514 nan 8.380 nan 0.000 0.424 76 F N 1.714 121.666 119.950 0.004 0.000 2.171 76 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 76 F C 2.148 177.940 175.800 -0.014 0.000 1.090 76 F CA 1.239 59.235 58.000 -0.007 0.000 1.293 76 F CB -0.535 38.466 39.000 0.002 0.000 1.013 76 F HN -0.044 nan 8.300 nan 0.000 0.486 77 T N -0.254 114.336 114.554 0.060 0.000 2.788 77 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 77 T C 1.855 176.452 174.700 -0.172 0.000 1.044 77 T CA 1.606 63.698 62.100 -0.013 0.000 1.139 77 T CB -0.354 68.603 68.868 0.148 0.000 0.867 77 T HN 0.479 nan 8.240 nan 0.000 0.454 78 E N 0.517 120.585 120.200 -0.219 0.000 2.106 78 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 78 E C 2.378 178.711 176.600 -0.444 0.000 0.984 78 E CA 1.047 57.111 56.400 -0.560 0.000 0.806 78 E CB -0.136 29.233 29.700 -0.550 0.000 0.750 78 E HN 0.374 nan 8.360 nan 0.000 0.458 79 S N 0.021 115.503 115.700 -0.362 0.000 2.368 79 S HA -0.131 4.337 4.470 -0.002 0.000 0.224 79 S C 1.958 176.311 174.600 -0.412 0.000 1.029 79 S CA 0.742 58.733 58.200 -0.348 0.000 0.988 79 S CB -0.257 62.750 63.200 -0.321 0.000 0.838 79 S HN 0.310 nan 8.310 nan 0.000 0.462 80 L N 1.450 122.327 121.223 -0.578 0.000 2.042 80 L HA 0.014 4.353 4.340 -0.002 0.000 0.210 80 L C 2.205 178.921 176.870 -0.255 0.000 1.076 80 L CA 1.634 56.204 54.840 -0.450 0.000 0.749 80 L CB -1.069 40.717 42.059 -0.456 0.000 0.893 80 L HN 0.443 nan 8.230 nan 0.000 0.432 81 L N -0.466 120.603 121.223 -0.256 0.000 2.056 81 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 81 L C 2.659 179.425 176.870 -0.174 0.000 1.078 81 L CA 1.622 56.347 54.840 -0.192 0.000 0.749 81 L CB -0.651 41.268 42.059 -0.233 0.000 0.901 81 L HN 0.231 nan 8.230 nan 0.000 0.433 82 R N -1.345 119.025 120.500 -0.216 0.000 2.120 82 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 82 R C 1.942 178.173 176.300 -0.114 0.000 1.123 82 R CA 1.404 57.409 56.100 -0.157 0.000 0.975 82 R CB -0.392 29.808 30.300 -0.166 0.000 0.866 82 R HN 0.344 nan 8.270 nan 0.000 0.446 83 M N -0.032 119.491 119.600 -0.127 0.000 2.562 83 M HA 0.066 4.545 4.480 -0.002 0.000 0.257 83 M C 2.062 178.326 176.300 -0.060 0.000 1.099 83 M CA 0.582 55.827 55.300 -0.091 0.000 1.099 83 M CB -0.503 32.034 32.600 -0.104 0.000 1.427 83 M HN 0.145 nan 8.290 nan 0.000 0.489 84 A N 0.355 123.139 122.820 -0.061 0.000 2.125 84 A HA 0.031 4.350 4.320 -0.002 0.000 0.219 84 A C 2.404 179.980 177.584 -0.013 0.000 1.156 84 A CA 1.530 53.552 52.037 -0.026 0.000 0.671 84 A CB -0.604 18.380 19.000 -0.027 0.000 0.794 84 A HN 0.461 nan 8.150 nan 0.000 0.459 85 A N 0.577 123.382 122.820 -0.025 0.000 1.917 85 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 85 A C 1.760 179.339 177.584 -0.010 0.000 1.182 85 A CA 1.859 53.887 52.037 -0.016 0.000 0.633 85 A CB -0.486 18.500 19.000 -0.023 0.000 0.819 85 A HN 0.575 nan 8.150 nan 0.000 0.448 86 D N 0.472 120.863 120.400 -0.014 0.000 2.149 86 D HA -0.072 4.567 4.640 -0.002 0.000 0.201 86 D C -0.016 176.279 176.300 -0.008 0.000 0.972 86 D CA 0.966 54.958 54.000 -0.013 0.000 0.835 86 D CB -0.443 40.347 40.800 -0.017 0.000 0.966 86 D HN 0.464 nan 8.370 nan 0.000 0.476 87 D N 1.514 121.915 120.400 0.002 0.000 3.085 87 D HA 0.025 4.664 4.640 -0.002 0.000 0.243 87 D C 1.246 177.571 176.300 0.042 0.000 1.232 87 D CA -0.046 53.964 54.000 0.016 0.000 0.913 87 D CB 1.399 42.224 40.800 0.041 0.000 1.108 87 D HN -0.033 nan 8.370 nan 0.000 0.468 88 V N 0.346 120.274 119.914 0.024 0.000 2.599 88 V HA -0.096 4.023 4.120 -0.002 0.000 0.245 88 V C 1.684 177.800 176.094 0.037 0.000 1.046 88 V CA 1.308 63.626 62.300 0.030 0.000 1.065 88 V CB 0.157 31.989 31.823 0.015 0.000 0.703 88 V HN 0.138 nan 8.190 nan 0.000 0.464 89 E N -0.463 119.749 120.200 0.020 0.000 2.481 89 E HA 0.073 4.421 4.350 -0.002 0.000 0.198 89 E C 0.415 177.018 176.600 0.006 0.000 1.027 89 E CA -0.261 56.148 56.400 0.016 0.000 0.900 89 E CB 0.508 30.208 29.700 0.001 0.000 0.993 89 E HN 0.430 nan 8.360 nan 0.000 0.482 90 E N -0.213 119.982 120.200 -0.009 0.000 2.390 90 E HA -0.088 4.261 4.350 -0.002 0.000 0.261 90 E C -0.610 175.990 176.600 0.000 0.000 1.076 90 E CA 0.203 56.529 56.400 -0.124 0.000 0.905 90 E CB 0.189 29.728 29.700 -0.269 0.000 0.984 90 E HN 0.120 nan 8.360 nan 0.000 0.427 91 Y N -0.623 119.682 120.300 0.009 0.000 4.881 91 Y HA -0.305 4.244 4.550 -0.003 0.000 0.241 91 Y C 0.664 176.570 175.900 0.009 0.000 0.985 91 Y CA 0.580 58.686 58.100 0.010 0.000 1.976 91 Y CB -2.338 36.128 38.460 0.011 0.000 1.528 91 Y HN 0.528 nan 8.280 nan 0.000 0.581 92 M N 1.383 121.041 119.600 0.097 0.000 2.336 92 M HA -0.029 4.450 4.480 -0.002 0.000 0.371 92 M C 0.511 176.845 176.300 0.056 0.000 1.542 92 M CA 0.964 56.303 55.300 0.065 0.000 0.959 92 M CB 0.044 32.661 32.600 0.029 0.000 2.033 92 M HN 0.156 nan 8.290 nan 0.000 0.472 93 I N 4.236 124.840 120.570 0.058 0.000 2.668 93 I HA -0.079 4.090 4.170 -0.002 0.000 0.285 93 I C 0.706 176.808 176.117 -0.025 0.000 1.168 93 I CA 0.104 61.423 61.300 0.032 0.000 1.424 93 I CB 0.295 38.331 38.000 0.060 0.000 1.377 93 I HN 0.546 nan 8.210 nan 0.000 0.560 94 E N 6.569 126.740 120.200 -0.047 0.000 2.860 94 E HA 0.056 4.405 4.350 -0.002 0.000 0.318 94 E C -0.707 175.811 176.600 -0.138 0.000 1.481 94 E CA 0.265 56.625 56.400 -0.067 0.000 1.613 94 E CB -0.313 29.360 29.700 -0.046 0.000 1.279 94 E HN 0.214 nan 8.360 nan 0.000 0.489 95 R N 0.777 121.176 120.500 -0.169 0.000 2.514 95 R HA 0.218 4.557 4.340 -0.002 0.000 0.296 95 R C -2.200 174.060 176.300 -0.067 0.000 1.012 95 R CA -1.749 54.205 56.100 -0.242 0.000 0.897 95 R CB 1.476 31.342 30.300 -0.723 0.000 1.184 95 R HN 0.031 nan 8.270 nan 0.000 0.440 96 P HA 0.088 nan 4.420 nan 0.000 0.249 96 P C -0.397 176.944 177.300 0.069 0.000 1.229 96 P CA 0.026 63.139 63.100 0.022 0.000 0.788 96 P CB 0.652 32.357 31.700 0.008 0.000 1.072 97 E N 1.105 121.380 120.200 0.125 0.000 2.408 97 E HA 0.055 4.404 4.350 -0.002 0.000 0.259 97 E C -1.444 175.261 176.600 0.177 0.000 1.110 97 E CA -1.337 55.182 56.400 0.198 0.000 0.929 97 E CB -0.260 29.659 29.700 0.365 0.000 0.971 97 E HN 0.031 nan 8.360 nan 0.000 0.438 98 P HA -0.214 nan 4.420 nan 0.000 0.214 98 P C 0.909 178.233 177.300 0.041 0.000 1.163 98 P CA 1.335 64.477 63.100 0.070 0.000 0.883 98 P CB 0.133 31.863 31.700 0.050 0.000 0.788 99 E N -0.904 119.303 120.200 0.011 0.000 2.204 99 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 99 E C 1.706 178.164 176.600 -0.238 0.000 0.989 99 E CA 1.179 57.506 56.400 -0.122 0.000 0.824 99 E CB -1.136 28.469 29.700 -0.159 0.000 0.756 99 E HN 0.262 nan 8.360 nan 0.000 0.477 100 F N 1.648 121.562 119.950 -0.060 0.000 2.293 100 F HA 0.021 4.547 4.527 -0.002 0.000 0.297 100 F C 2.593 178.343 175.800 -0.083 0.000 1.089 100 F CA 0.759 58.690 58.000 -0.116 0.000 1.377 100 F CB -0.069 38.865 39.000 -0.110 0.000 1.051 100 F HN -0.084 nan 8.300 nan 0.000 0.511 101 Q N 0.046 119.919 119.800 0.122 0.000 2.230 101 Q HA -0.165 4.173 4.340 -0.002 0.000 0.202 101 Q C 1.682 177.691 176.000 0.015 0.000 0.963 101 Q CA 1.172 57.010 55.803 0.059 0.000 0.866 101 Q CB -0.440 28.329 28.738 0.052 0.000 0.931 101 Q HN 0.360 nan 8.270 nan 0.000 0.452 102 D N 0.353 120.746 120.400 -0.011 0.000 2.097 102 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 102 D C 1.876 178.139 176.300 -0.062 0.000 0.984 102 D CA 0.421 54.398 54.000 -0.038 0.000 0.826 102 D CB 0.037 40.805 40.800 -0.054 0.000 0.973 102 D HN 0.140 nan 8.370 nan 0.000 0.460 103 L N 1.158 122.319 121.223 -0.103 0.000 2.046 103 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 103 L C 1.659 178.483 176.870 -0.077 0.000 1.077 103 L CA 1.712 56.467 54.840 -0.142 0.000 0.747 103 L CB -1.148 40.751 42.059 -0.268 0.000 0.896 103 L HN -0.012 nan 8.230 nan 0.000 0.432 104 N N -0.138 118.545 118.700 -0.028 0.000 2.149 104 N HA -0.223 4.516 4.740 -0.002 0.000 0.188 104 N C 1.833 177.343 175.510 0.001 0.000 1.019 104 N CA 1.437 54.489 53.050 0.004 0.000 0.857 104 N CB -0.082 38.422 38.487 0.029 0.000 0.997 104 N HN 0.476 nan 8.380 nan 0.000 0.426 105 E N 1.251 121.447 120.200 -0.007 0.000 2.072 105 E HA 0.003 4.351 4.350 -0.002 0.000 0.190 105 E C 1.510 178.104 176.600 -0.010 0.000 0.982 105 E CA 1.207 57.604 56.400 -0.005 0.000 0.803 105 E CB 0.044 29.741 29.700 -0.005 0.000 0.755 105 E HN 0.202 nan 8.360 nan 0.000 0.453 106 K N -0.450 119.935 120.400 -0.025 0.000 2.288 106 K HA 0.064 4.383 4.320 -0.002 0.000 0.201 106 K C 1.887 178.473 176.600 -0.022 0.000 1.048 106 K CA 0.729 57.000 56.287 -0.027 0.000 0.956 106 K CB 0.047 32.520 32.500 -0.045 0.000 0.746 106 K HN 0.154 nan 8.250 nan 0.000 0.461 107 A N 1.271 124.076 122.820 -0.026 0.000 1.898 107 A HA -0.128 4.190 4.320 -0.002 0.000 0.214 107 A C 2.041 179.635 177.584 0.017 0.000 1.183 107 A CA 1.096 53.129 52.037 -0.007 0.000 0.622 107 A CB -0.343 18.651 19.000 -0.010 0.000 0.824 107 A HN 0.184 nan 8.150 nan 0.000 0.444 108 R N -0.113 120.397 120.500 0.017 0.000 2.091 108 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 108 R C 2.236 178.546 176.300 0.016 0.000 1.136 108 R CA 1.697 57.809 56.100 0.021 0.000 0.959 108 R CB -0.448 29.862 30.300 0.017 0.000 0.856 108 R HN 0.426 nan 8.270 nan 0.000 0.437 109 A N 1.006 123.832 122.820 0.011 0.000 1.865 109 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 109 A C 2.068 179.660 177.584 0.013 0.000 1.191 109 A CA 1.510 53.554 52.037 0.011 0.000 0.623 109 A CB -0.799 18.206 19.000 0.007 0.000 0.826 109 A HN 0.409 nan 8.150 nan 0.000 0.444 110 L N -0.248 120.986 121.223 0.018 0.000 2.079 110 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 110 L C 2.185 179.058 176.870 0.004 0.000 1.081 110 L CA 2.204 57.055 54.840 0.019 0.000 0.752 110 L CB -0.438 41.652 42.059 0.053 0.000 0.896 110 L HN 0.348 nan 8.230 nan 0.000 0.433 111 K N -1.030 119.378 120.400 0.013 0.000 2.031 111 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 111 K C 2.158 178.760 176.600 0.002 0.000 1.049 111 K CA 1.595 57.887 56.287 0.009 0.000 0.939 111 K CB -0.183 32.333 32.500 0.027 0.000 0.717 111 K HN 0.462 nan 8.250 nan 0.000 0.438 112 Q N 0.601 120.406 119.800 0.007 0.000 2.124 112 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 112 Q C 2.056 178.061 176.000 0.008 0.000 0.977 112 Q CA 0.968 56.774 55.803 0.006 0.000 0.850 112 Q CB 0.157 28.900 28.738 0.008 0.000 0.901 112 Q HN 0.180 nan 8.270 nan 0.000 0.429 113 I N 0.554 121.130 120.570 0.011 0.000 2.353 113 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 113 I C 1.947 178.078 176.117 0.024 0.000 1.119 113 I CA 1.180 62.492 61.300 0.021 0.000 1.417 113 I CB -0.624 37.389 38.000 0.021 0.000 1.078 113 I HN 0.333 nan 8.210 nan 0.000 0.421 114 L N 0.346 121.566 121.223 -0.006 0.000 2.141 114 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 114 L C 2.556 179.432 176.870 0.011 0.000 1.094 114 L CA 1.417 56.248 54.840 -0.015 0.000 0.763 114 L CB -0.553 41.450 42.059 -0.093 0.000 0.908 114 L HN 0.290 nan 8.230 nan 0.000 0.437 115 S N -0.923 114.773 115.700 -0.007 0.000 2.500 115 S HA -0.117 4.352 4.470 -0.002 0.000 0.239 115 S C 1.788 176.376 174.600 -0.020 0.000 0.989 115 S CA 0.670 58.854 58.200 -0.026 0.000 0.951 115 S CB -0.162 63.019 63.200 -0.031 0.000 0.759 115 S HN 0.267 nan 8.310 nan 0.000 0.523 116 K N 0.855 121.266 120.400 0.018 0.000 2.393 116 K HA 0.359 4.678 4.320 -0.002 0.000 0.193 116 K C 1.608 178.253 176.600 0.074 0.000 1.026 116 K CA 0.053 56.361 56.287 0.034 0.000 1.064 116 K CB -0.343 32.186 32.500 0.049 0.000 0.833 116 K HN 0.487 nan 8.250 nan 0.000 0.521 117 I N 1.628 122.267 120.570 0.114 0.000 2.248 117 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 117 I C -0.903 175.303 176.117 0.148 0.000 1.107 117 I CA 1.358 62.794 61.300 0.226 0.000 1.373 117 I CB -1.042 37.157 38.000 0.333 0.000 1.055 117 I HN 0.029 nan 8.210 nan 0.000 0.418 118 P HA -0.110 nan 4.420 nan 0.000 0.221 118 P C 0.988 178.278 177.300 -0.017 0.000 1.150 118 P CA 1.269 64.323 63.100 -0.076 0.000 0.800 118 P CB 0.027 31.529 31.700 -0.330 0.000 0.787 119 D N -0.839 119.560 120.400 -0.002 0.000 2.162 119 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 119 D C 1.521 177.844 176.300 0.039 0.000 0.967 119 D CA 1.013 55.020 54.000 0.012 0.000 0.840 119 D CB -0.030 40.779 40.800 0.014 0.000 0.972 119 D HN 0.247 nan 8.370 nan 0.000 0.482 120 E N 0.209 120.455 120.200 0.078 0.000 2.472 120 E HA 0.075 4.424 4.350 -0.002 0.000 0.196 120 E C 2.000 178.652 176.600 0.086 0.000 1.033 120 E CA -0.190 56.290 56.400 0.134 0.000 0.886 120 E CB 0.707 30.543 29.700 0.228 0.000 0.944 120 E HN 0.310 nan 8.360 nan 0.000 0.492 121 I N 1.363 121.856 120.570 -0.130 0.000 2.676 121 I HA -0.115 4.054 4.170 -0.002 0.000 0.259 121 I C 1.276 177.194 176.117 -0.332 0.000 1.194 121 I CA 0.690 61.607 61.300 -0.639 0.000 1.473 121 I CB 0.180 37.765 38.000 -0.692 0.000 1.096 121 I HN -0.056 nan 8.210 nan 0.000 0.443 122 N N 0.796 119.435 118.700 -0.102 0.000 2.322 122 N HA -0.021 4.718 4.740 -0.002 0.000 0.194 122 N C -0.504 175.024 175.510 0.030 0.000 1.126 122 N CA 0.277 53.312 53.050 -0.025 0.000 0.845 122 N CB 0.175 38.661 38.487 -0.003 0.000 0.976 122 N HN 0.299 nan 8.380 nan 0.000 0.475 123 D N 0.095 120.534 120.400 0.065 0.000 2.505 123 D HA 0.168 4.807 4.640 -0.002 0.000 0.250 123 D C 1.108 177.520 176.300 0.186 0.000 1.164 123 D CA -0.600 53.465 54.000 0.108 0.000 0.870 123 D CB 1.390 42.249 40.800 0.097 0.000 1.160 123 D HN -0.279 nan 8.370 nan 0.000 0.549 124 R N 2.986 123.597 120.500 0.185 0.000 2.133 124 R HA -0.163 4.176 4.340 -0.002 0.000 0.245 124 R C 1.199 177.646 176.300 0.245 0.000 1.137 124 R CA 2.220 58.471 56.100 0.252 0.000 0.947 124 R CB -1.034 29.372 30.300 0.175 0.000 0.865 124 R HN 0.422 nan 8.270 nan 0.000 0.437 125 V N 0.639 120.648 119.914 0.159 0.000 2.244 125 V HA -0.187 3.932 4.120 -0.002 0.000 0.244 125 V C 2.475 178.652 176.094 0.138 0.000 1.042 125 V CA 2.313 64.685 62.300 0.120 0.000 1.006 125 V CB -0.530 31.339 31.823 0.077 0.000 0.641 125 V HN 0.348 nan 8.190 nan 0.000 0.446 126 R N -0.976 119.614 120.500 0.149 0.000 2.127 126 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 126 R C 2.189 178.622 176.300 0.222 0.000 1.134 126 R CA 1.878 58.070 56.100 0.154 0.000 0.975 126 R CB -0.472 29.911 30.300 0.139 0.000 0.865 126 R HN 0.496 nan 8.270 nan 0.000 0.447 127 F N 1.052 121.069 119.950 0.112 0.000 2.206 127 F HA -0.035 4.490 4.527 -0.002 0.000 0.298 127 F C 1.753 177.655 175.800 0.170 0.000 1.090 127 F CA 1.056 59.140 58.000 0.141 0.000 1.323 127 F CB -0.113 38.989 39.000 0.169 0.000 1.028 127 F HN -0.098 nan 8.300 nan 0.000 0.492 128 L N -0.312 120.986 121.223 0.125 0.000 2.141 128 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 128 L C 2.390 179.244 176.870 -0.027 0.000 1.094 128 L CA 1.196 56.041 54.840 0.008 0.000 0.763 128 L CB -0.562 41.517 42.059 0.032 0.000 0.908 128 L HN 0.175 nan 8.230 nan 0.000 0.437 129 Q N -0.332 119.478 119.800 0.018 0.000 2.137 129 Q HA -0.118 4.221 4.340 -0.002 0.000 0.198 129 Q C 2.084 178.086 176.000 0.004 0.000 0.960 129 Q CA 1.930 57.743 55.803 0.016 0.000 0.847 129 Q CB -0.248 28.513 28.738 0.039 0.000 0.915 129 Q HN 0.305 nan 8.270 nan 0.000 0.448 130 T N 0.740 115.298 114.554 0.006 0.000 2.746 130 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 130 T C 1.636 176.314 174.700 -0.038 0.000 1.039 130 T CA 1.203 63.312 62.100 0.015 0.000 1.142 130 T CB -0.272 68.659 68.868 0.105 0.000 0.866 130 T HN 0.164 nan 8.240 nan 0.000 0.444 131 I N 1.006 121.473 120.570 -0.173 0.000 2.194 131 I HA -0.179 3.990 4.170 -0.002 0.000 0.246 131 I C 2.290 178.406 176.117 -0.003 0.000 1.093 131 I CA 1.565 62.792 61.300 -0.121 0.000 1.355 131 I CB -0.225 37.643 38.000 -0.220 0.000 1.046 131 I HN 0.055 nan 8.210 nan 0.000 0.413 132 K N 0.287 120.677 120.400 -0.016 0.000 2.097 132 K HA -0.147 4.172 4.320 -0.002 0.000 0.205 132 K C 1.751 178.365 176.600 0.024 0.000 1.050 132 K CA 1.321 57.612 56.287 0.008 0.000 0.938 132 K CB -0.224 32.275 32.500 -0.000 0.000 0.718 132 K HN 0.311 nan 8.250 nan 0.000 0.442 133 D N 0.254 120.668 120.400 0.024 0.000 2.144 133 D HA -0.129 4.509 4.640 -0.002 0.000 0.199 133 D C 1.848 178.170 176.300 0.037 0.000 0.984 133 D CA 1.058 55.075 54.000 0.030 0.000 0.834 133 D CB -0.093 40.726 40.800 0.031 0.000 0.955 133 D HN 0.195 nan 8.370 nan 0.000 0.465 134 I N 1.433 122.033 120.570 0.050 0.000 2.142 134 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 134 I C 2.569 178.725 176.117 0.066 0.000 1.078 134 I CA 1.128 62.458 61.300 0.048 0.000 1.343 134 I CB -0.308 37.739 38.000 0.078 0.000 1.046 134 I HN -0.089 nan 8.210 nan 0.000 0.405 135 A N -0.303 122.573 122.820 0.093 0.000 1.948 135 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 135 A C 2.485 180.108 177.584 0.065 0.000 1.177 135 A CA 2.396 54.486 52.037 0.088 0.000 0.636 135 A CB -0.825 18.222 19.000 0.078 0.000 0.815 135 A HN 0.424 nan 8.150 nan 0.000 0.449 136 S N -0.796 114.933 115.700 0.049 0.000 2.368 136 S HA 0.041 4.510 4.470 -0.002 0.000 0.224 136 S C 2.150 176.772 174.600 0.037 0.000 1.029 136 S CA 1.400 59.622 58.200 0.037 0.000 0.988 136 S CB -0.404 62.813 63.200 0.028 0.000 0.838 136 S HN 0.799 nan 8.310 nan 0.000 0.462 137 A N 1.109 123.953 122.820 0.040 0.000 1.929 137 A HA 0.109 4.428 4.320 -0.002 0.000 0.216 137 A C 2.048 179.666 177.584 0.058 0.000 1.176 137 A CA 1.101 53.161 52.037 0.037 0.000 0.628 137 A CB -0.657 18.361 19.000 0.031 0.000 0.816 137 A HN 0.596 nan 8.150 nan 0.000 0.444 138 I N -0.330 120.296 120.570 0.093 0.000 2.163 138 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 138 I C 2.512 178.699 176.117 0.117 0.000 1.085 138 I CA 1.596 62.998 61.300 0.169 0.000 1.347 138 I CB -0.286 37.828 38.000 0.189 0.000 1.044 138 I HN 0.276 nan 8.210 nan 0.000 0.408 139 K N 0.641 121.089 120.400 0.079 0.000 2.015 139 K HA -0.274 4.044 4.320 -0.002 0.000 0.216 139 K C 2.076 178.688 176.600 0.021 0.000 1.052 139 K CA 2.105 58.421 56.287 0.048 0.000 0.937 139 K CB -0.261 32.261 32.500 0.037 0.000 0.719 139 K HN 0.367 nan 8.250 nan 0.000 0.446 140 E N 0.537 120.745 120.200 0.014 0.000 2.058 140 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 140 E C 2.000 178.580 176.600 -0.034 0.000 0.997 140 E CA 1.144 57.540 56.400 -0.008 0.000 0.801 140 E CB -0.107 29.591 29.700 -0.004 0.000 0.746 140 E HN 0.113 nan 8.360 nan 0.000 0.450 141 L N 0.647 121.846 121.223 -0.040 0.000 2.083 141 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 141 L C 2.126 178.905 176.870 -0.153 0.000 1.083 141 L CA 1.255 56.029 54.840 -0.110 0.000 0.752 141 L CB -0.311 41.666 42.059 -0.135 0.000 0.899 141 L HN 0.116 nan 8.230 nan 0.000 0.433 142 L N -0.502 120.661 121.223 -0.100 0.000 2.017 142 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 142 L C 2.158 178.994 176.870 -0.057 0.000 1.073 142 L CA 2.162 56.951 54.840 -0.085 0.000 0.745 142 L CB -0.580 41.480 42.059 0.001 0.000 0.894 142 L HN 0.373 nan 8.230 nan 0.000 0.432 143 D N -1.923 118.455 120.400 -0.036 0.000 2.149 143 D HA -0.144 4.495 4.640 -0.002 0.000 0.201 143 D C 1.977 178.255 176.300 -0.037 0.000 0.972 143 D CA 1.378 55.363 54.000 -0.025 0.000 0.835 143 D CB 0.114 40.906 40.800 -0.014 0.000 0.966 143 D HN 0.312 nan 8.370 nan 0.000 0.476 144 T N -0.546 113.969 114.554 -0.065 0.000 2.720 144 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 144 T C 2.107 176.730 174.700 -0.128 0.000 1.037 144 T CA 1.116 63.156 62.100 -0.100 0.000 1.144 144 T CB -0.410 68.385 68.868 -0.121 0.000 0.864 144 T HN -0.012 nan 8.240 nan 0.000 0.444 145 V N 2.367 122.214 119.914 -0.112 0.000 2.295 145 V HA -0.170 3.948 4.120 -0.002 0.000 0.246 145 V C 2.575 178.728 176.094 0.098 0.000 1.049 145 V CA 1.484 63.759 62.300 -0.041 0.000 1.024 145 V CB -0.558 31.262 31.823 -0.005 0.000 0.648 145 V HN 0.473 nan 8.190 nan 0.000 0.447 146 N N 0.379 119.107 118.700 0.047 0.000 2.166 146 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 146 N C 1.773 177.367 175.510 0.140 0.000 1.019 146 N CA 1.604 54.704 53.050 0.084 0.000 0.856 146 N CB -0.396 38.102 38.487 0.019 0.000 0.993 146 N HN 0.496 nan 8.380 nan 0.000 0.426 147 N N 0.561 119.300 118.700 0.066 0.000 2.171 147 N HA -0.047 4.691 4.740 -0.002 0.000 0.184 147 N C 1.668 177.224 175.510 0.076 0.000 1.021 147 N CA 0.556 53.637 53.050 0.052 0.000 0.854 147 N CB -0.121 38.364 38.487 -0.003 0.000 0.994 147 N HN -0.082 nan 8.380 nan 0.000 0.426 148 V N 0.303 120.236 119.914 0.031 0.000 2.427 148 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 148 V C 1.925 178.202 176.094 0.306 0.000 1.051 148 V CA 1.410 63.722 62.300 0.020 0.000 1.048 148 V CB -0.747 30.829 31.823 -0.412 0.000 0.666 148 V HN 0.288 nan 8.190 nan 0.000 0.456 149 F N 1.098 121.183 119.950 0.225 0.000 2.102 149 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 149 F C 2.324 178.248 175.800 0.206 0.000 1.105 149 F CA 1.944 60.113 58.000 0.282 0.000 1.239 149 F CB 0.006 39.136 39.000 0.217 0.000 0.991 149 F HN -0.015 nan 8.300 nan 0.000 0.474 150 K N 0.101 120.704 120.400 0.338 0.000 2.296 150 K HA 0.002 4.320 4.320 -0.002 0.000 0.200 150 K C 1.527 178.166 176.600 0.064 0.000 1.048 150 K CA 0.704 57.104 56.287 0.188 0.000 0.966 150 K CB -0.003 32.605 32.500 0.180 0.000 0.754 150 K HN 0.096 nan 8.250 nan 0.000 0.466 151 K N -0.890 119.546 120.400 0.060 0.000 2.404 151 K HA 0.055 4.374 4.320 -0.002 0.000 0.194 151 K C 0.350 176.764 176.600 -0.309 0.000 1.023 151 K CA 0.585 56.810 56.287 -0.104 0.000 1.094 151 K CB 0.444 32.867 32.500 -0.128 0.000 0.841 151 K HN 0.186 nan 8.250 nan 0.000 0.523 152 Y N -0.549 119.736 120.300 -0.026 0.000 2.844 152 Y HA 0.019 4.568 4.550 -0.002 0.000 0.256 152 Y C -0.245 175.599 175.900 -0.093 0.000 1.134 152 Y CA -0.551 57.528 58.100 -0.035 0.000 1.209 152 Y CB 0.535 39.015 38.460 0.034 0.000 1.418 152 Y HN -0.065 nan 8.280 nan 0.000 0.459 153 Q N 0.908 120.700 119.800 -0.014 0.000 2.401 153 Q HA -0.243 4.095 4.340 -0.002 0.000 0.355 153 Q C -1.067 174.894 176.000 -0.064 0.000 1.355 153 Q CA 0.138 55.827 55.803 -0.190 0.000 0.971 153 Q CB -1.525 27.129 28.738 -0.140 0.000 1.102 153 Q HN 0.461 nan 8.270 nan 0.000 0.309 154 Y N 1.560 121.763 120.300 -0.160 0.000 2.321 154 Y HA -0.051 4.497 4.550 -0.003 0.000 0.353 154 Y C 1.734 177.609 175.900 -0.042 0.000 1.276 154 Y CA 0.835 58.915 58.100 -0.033 0.000 1.545 154 Y CB 0.575 39.026 38.460 -0.015 0.000 1.377 154 Y HN 0.549 nan 8.280 nan 0.000 0.650 155 Q N 0.645 120.586 119.800 0.235 0.000 2.167 155 Q HA -0.137 4.201 4.340 -0.002 0.000 0.202 155 Q C -0.135 175.949 176.000 0.141 0.000 0.970 155 Q CA 0.966 56.858 55.803 0.149 0.000 0.855 155 Q CB -0.496 28.321 28.738 0.131 0.000 0.911 155 Q HN 0.682 nan 8.270 nan 0.000 0.438 156 N N 1.125 119.935 118.700 0.182 0.000 2.479 156 N HA -0.000 4.738 4.740 -0.002 0.000 0.257 156 N C 0.682 176.229 175.510 0.062 0.000 1.232 156 N CA -0.102 52.978 53.050 0.051 0.000 0.920 156 N CB 0.737 39.173 38.487 -0.084 0.000 1.105 156 N HN 0.170 nan 8.380 nan 0.000 0.444 157 R N 1.775 122.308 120.500 0.055 0.000 1.006 157 R HA 0.280 4.619 4.340 -0.002 0.000 0.064 157 R C 0.232 176.636 176.300 0.174 0.000 0.561 157 R CA -0.232 55.921 56.100 0.089 0.000 2.109 157 R CB 0.025 30.361 30.300 0.060 0.000 0.629 157 R HN 0.328 nan 8.270 nan 0.000 0.779 158 R N 0.290 120.883 120.500 0.155 0.000 2.547 158 R HA 0.187 4.526 4.340 -0.002 0.000 0.258 158 R C 1.110 177.472 176.300 0.104 0.000 1.115 158 R CA 0.538 56.733 56.100 0.159 0.000 1.152 158 R CB -0.197 30.173 30.300 0.116 0.000 1.221 158 R HN 0.660 nan 8.270 nan 0.000 0.539 159 A N 0.697 123.560 122.820 0.072 0.000 1.930 159 A HA 0.000 4.319 4.320 -0.002 0.000 0.215 159 A C 2.094 179.684 177.584 0.010 0.000 1.176 159 A CA 0.537 52.591 52.037 0.029 0.000 0.632 159 A CB -0.166 18.814 19.000 -0.034 0.000 0.819 159 A HN 0.259 nan 8.150 nan 0.000 0.445 160 L N -0.800 120.397 121.223 -0.044 0.000 2.191 160 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 160 L C 2.511 179.319 176.870 -0.103 0.000 1.103 160 L CA 1.560 56.307 54.840 -0.155 0.000 0.769 160 L CB -0.280 41.660 42.059 -0.199 0.000 0.908 160 L HN 0.420 nan 8.230 nan 0.000 0.438 161 E N -0.511 119.651 120.200 -0.064 0.000 2.112 161 E HA -0.229 4.120 4.350 -0.002 0.000 0.190 161 E C 2.069 178.651 176.600 -0.029 0.000 0.979 161 E CA 0.964 57.284 56.400 -0.133 0.000 0.814 161 E CB -0.009 29.605 29.700 -0.143 0.000 0.762 161 E HN 0.464 nan 8.360 nan 0.000 0.460 162 H N -0.582 118.460 119.070 -0.046 0.000 2.353 162 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 162 H C 1.944 177.268 175.328 -0.007 0.000 1.090 162 H CA 2.073 58.110 56.048 -0.018 0.000 1.327 162 H CB 0.135 29.890 29.762 -0.010 0.000 1.383 162 H HN 0.060 nan 8.280 nan 0.000 0.508 163 Q N 0.714 120.553 119.800 0.065 0.000 2.123 163 Q HA -0.084 4.255 4.340 -0.002 0.000 0.199 163 Q C 2.274 178.281 176.000 0.013 0.000 0.966 163 Q CA 1.447 57.264 55.803 0.025 0.000 0.845 163 Q CB -0.124 28.612 28.738 -0.005 0.000 0.907 163 Q HN 0.428 nan 8.270 nan 0.000 0.439 164 K N 0.046 120.432 120.400 -0.024 0.000 2.097 164 K HA -0.164 4.154 4.320 -0.002 0.000 0.206 164 K C 1.741 178.365 176.600 0.039 0.000 1.049 164 K CA 1.272 57.556 56.287 -0.005 0.000 0.933 164 K CB 0.050 32.500 32.500 -0.083 0.000 0.717 164 K HN 0.091 nan 8.250 nan 0.000 0.442 165 K N 0.347 120.727 120.400 -0.033 0.000 2.097 165 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 165 K C 1.992 178.580 176.600 -0.020 0.000 1.049 165 K CA 1.315 57.573 56.287 -0.049 0.000 0.933 165 K CB 0.084 32.513 32.500 -0.118 0.000 0.717 165 K HN 0.158 nan 8.250 nan 0.000 0.442 166 E N 0.076 120.259 120.200 -0.028 0.000 2.107 166 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 166 E C 1.828 178.569 176.600 0.234 0.000 0.982 166 E CA 0.778 57.232 56.400 0.091 0.000 0.809 166 E CB -0.153 29.593 29.700 0.076 0.000 0.756 166 E HN 0.265 nan 8.360 nan 0.000 0.459 167 F N 1.518 121.499 119.950 0.052 0.000 2.134 167 F HA -0.210 4.316 4.527 -0.003 0.000 0.299 167 F C 2.248 178.094 175.800 0.076 0.000 1.097 167 F CA 0.977 59.012 58.000 0.057 0.000 1.264 167 F CB -0.066 38.936 39.000 0.002 0.000 1.001 167 F HN -0.221 nan 8.300 nan 0.000 0.479 168 V N 0.933 121.000 119.914 0.256 0.000 2.287 168 V HA -0.348 3.770 4.120 -0.002 0.000 0.248 168 V C 2.514 178.628 176.094 0.033 0.000 1.053 168 V CA 2.329 64.710 62.300 0.135 0.000 1.027 168 V CB -0.803 31.083 31.823 0.104 0.000 0.646 168 V HN 0.314 nan 8.190 nan 0.000 0.447 169 K N -0.889 119.524 120.400 0.023 0.000 2.063 169 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 169 K C 2.109 178.635 176.600 -0.125 0.000 1.048 169 K CA 2.123 58.374 56.287 -0.060 0.000 0.928 169 K CB -0.259 32.189 32.500 -0.087 0.000 0.713 169 K HN 0.551 nan 8.250 nan 0.000 0.442 170 Y N -0.052 120.188 120.300 -0.100 0.000 2.519 170 Y HA -0.053 4.496 4.550 -0.002 0.000 0.287 170 Y C 2.727 178.537 175.900 -0.150 0.000 1.128 170 Y CA 0.994 59.023 58.100 -0.117 0.000 1.282 170 Y CB 0.181 38.551 38.460 -0.150 0.000 1.027 170 Y HN 0.147 nan 8.280 nan 0.000 0.551 171 S N 0.288 115.930 115.700 -0.098 0.000 2.362 171 S HA -0.183 4.286 4.470 -0.002 0.000 0.221 171 S C 2.183 176.818 174.600 0.059 0.000 1.032 171 S CA 1.319 59.466 58.200 -0.089 0.000 0.973 171 S CB -0.197 62.913 63.200 -0.151 0.000 0.849 171 S HN 0.457 nan 8.310 nan 0.000 0.465 172 K N 0.590 121.004 120.400 0.023 0.000 2.032 172 K HA -0.080 4.239 4.320 -0.002 0.000 0.209 172 K C 2.328 178.940 176.600 0.021 0.000 1.048 172 K CA 1.722 58.021 56.287 0.021 0.000 0.927 172 K CB -0.691 31.805 32.500 -0.008 0.000 0.712 172 K HN 0.364 nan 8.250 nan 0.000 0.441 173 S N -0.255 115.443 115.700 -0.002 0.000 2.400 173 S HA -0.168 4.300 4.470 -0.002 0.000 0.232 173 S C 1.593 176.237 174.600 0.073 0.000 1.025 173 S CA 1.196 59.391 58.200 -0.009 0.000 0.993 173 S CB -0.449 62.697 63.200 -0.090 0.000 0.808 173 S HN 0.483 nan 8.310 nan 0.000 0.478 174 F N 1.777 121.713 119.950 -0.023 0.000 2.146 174 F HA 0.015 4.541 4.527 -0.002 0.000 0.298 174 F C 2.499 178.299 175.800 0.001 0.000 1.096 174 F CA 1.631 59.626 58.000 -0.007 0.000 1.275 174 F CB -0.825 38.163 39.000 -0.019 0.000 1.008 174 F HN 0.128 nan 8.300 nan 0.000 0.480 175 S N 0.305 116.000 115.700 -0.008 0.000 2.382 175 S HA -0.196 4.273 4.470 -0.002 0.000 0.228 175 S C 1.599 176.139 174.600 -0.099 0.000 1.027 175 S CA 1.487 59.636 58.200 -0.085 0.000 0.991 175 S CB -0.452 62.760 63.200 0.020 0.000 0.823 175 S HN 0.468 nan 8.310 nan 0.000 0.469 176 D N 0.940 121.304 120.400 -0.061 0.000 2.117 176 D HA -0.054 4.584 4.640 -0.002 0.000 0.198 176 D C 2.036 178.296 176.300 -0.066 0.000 0.982 176 D CA 1.162 55.134 54.000 -0.046 0.000 0.828 176 D CB -0.822 39.958 40.800 -0.033 0.000 0.967 176 D HN 0.291 nan 8.370 nan 0.000 0.464 177 T N 1.589 116.079 114.554 -0.108 0.000 2.720 177 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 177 T C 1.917 176.522 174.700 -0.159 0.000 1.037 177 T CA 0.476 62.502 62.100 -0.123 0.000 1.144 177 T CB -0.202 68.594 68.868 -0.121 0.000 0.864 177 T HN -0.017 nan 8.240 nan 0.000 0.444 178 L N 1.172 122.229 121.223 -0.277 0.000 1.971 178 L HA -0.072 4.267 4.340 -0.002 0.000 0.215 178 L C 2.387 179.281 176.870 0.040 0.000 1.072 178 L CA 1.792 56.509 54.840 -0.205 0.000 0.758 178 L CB -0.722 41.194 42.059 -0.239 0.000 0.889 178 L HN 0.092 nan 8.230 nan 0.000 0.433 179 K N -1.046 119.427 120.400 0.121 0.000 2.432 179 K HA 0.045 4.364 4.320 -0.002 0.000 0.196 179 K C 1.871 178.554 176.600 0.138 0.000 1.038 179 K CA 0.716 57.153 56.287 0.249 0.000 0.986 179 K CB -0.198 32.385 32.500 0.139 0.000 0.782 179 K HN 0.389 nan 8.250 nan 0.000 0.485 180 T N 0.167 114.751 114.554 0.050 0.000 2.942 180 T HA -0.115 4.234 4.350 -0.002 0.000 0.265 180 T C 1.568 176.266 174.700 -0.003 0.000 1.062 180 T CA 0.636 62.746 62.100 0.016 0.000 1.139 180 T CB -0.272 68.592 68.868 -0.006 0.000 0.883 180 T HN 0.244 nan 8.240 nan 0.000 0.468 181 Y N 1.308 121.506 120.300 -0.170 0.000 2.293 181 Y HA -0.031 4.518 4.550 -0.002 0.000 0.291 181 Y C 1.450 177.183 175.900 -0.279 0.000 1.137 181 Y CA 0.760 58.691 58.100 -0.281 0.000 1.202 181 Y CB -0.591 37.615 38.460 -0.423 0.000 0.990 181 Y HN 0.159 nan 8.280 nan 0.000 0.537 182 F N 0.505 120.344 119.950 -0.186 0.000 2.502 182 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 182 F C 2.038 177.713 175.800 -0.207 0.000 1.111 182 F CA 1.162 59.013 58.000 -0.249 0.000 1.445 182 F CB -0.241 38.713 39.000 -0.077 0.000 1.081 182 F HN 0.010 nan 8.300 nan 0.000 0.558 183 K N -0.291 120.096 120.400 -0.022 0.000 2.242 183 K HA -0.027 4.292 4.320 -0.002 0.000 0.200 183 K C 1.132 177.684 176.600 -0.080 0.000 1.050 183 K CA 1.302 57.569 56.287 -0.033 0.000 0.981 183 K CB 0.030 32.526 32.500 -0.006 0.000 0.795 183 K HN 0.290 nan 8.250 nan 0.000 0.477 184 D N -1.744 118.583 120.400 -0.121 0.000 2.469 184 D HA 0.068 4.707 4.640 -0.002 0.000 0.240 184 D C 1.021 177.230 176.300 -0.151 0.000 1.087 184 D CA 0.590 54.526 54.000 -0.105 0.000 0.876 184 D CB 0.353 41.118 40.800 -0.059 0.000 1.160 184 D HN 0.116 nan 8.370 nan 0.000 0.497 185 G N 0.339 108.959 108.800 -0.300 0.000 2.147 185 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.244 185 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.244 185 G C -0.063 174.837 174.900 0.001 0.000 1.005 185 G CA 0.086 44.970 45.100 -0.360 0.000 0.713 185 G HN 0.318 nan 8.290 nan 0.000 0.515 186 K N 0.919 121.371 120.400 0.086 0.000 2.183 186 K HA 0.721 5.040 4.320 -0.002 0.000 0.272 186 K C 1.591 178.177 176.600 -0.023 0.000 1.113 186 K CA 0.555 56.867 56.287 0.041 0.000 0.949 186 K CB 0.366 32.860 32.500 -0.011 0.000 1.365 186 K HN 0.422 nan 8.250 nan 0.000 0.420 187 A N 4.325 127.044 122.820 -0.168 0.000 1.892 187 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 187 A C 1.962 178.975 177.584 -0.951 0.000 1.188 187 A CA 1.231 52.839 52.037 -0.714 0.000 0.631 187 A CB -0.481 18.115 19.000 -0.673 0.000 0.822 187 A HN 0.691 nan 8.150 nan 0.000 0.447 188 I N 1.191 121.449 120.570 -0.520 0.000 2.143 188 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 188 I C 2.009 178.002 176.117 -0.206 0.000 1.068 188 I CA 1.798 62.934 61.300 -0.272 0.000 1.326 188 I CB -1.311 36.663 38.000 -0.044 0.000 1.028 188 I HN 0.410 nan 8.210 nan 0.000 0.412 189 N N 0.170 118.767 118.700 -0.172 0.000 2.137 189 N HA -0.166 4.573 4.740 -0.002 0.000 0.190 189 N C 1.878 177.329 175.510 -0.099 0.000 1.017 189 N CA 1.719 54.712 53.050 -0.094 0.000 0.859 189 N CB -0.035 38.412 38.487 -0.066 0.000 1.002 189 N HN 0.273 nan 8.380 nan 0.000 0.428 190 V N 1.174 120.937 119.914 -0.251 0.000 2.358 190 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 190 V C 1.986 178.136 176.094 0.093 0.000 1.047 190 V CA 1.398 63.600 62.300 -0.162 0.000 1.035 190 V CB -0.657 30.927 31.823 -0.398 0.000 0.658 190 V HN 0.106 nan 8.190 nan 0.000 0.452 191 F N 0.188 120.136 119.950 -0.003 0.000 2.102 191 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 191 F C 2.412 178.233 175.800 0.034 0.000 1.105 191 F CA 0.895 58.901 58.000 0.009 0.000 1.239 191 F CB -1.616 37.367 39.000 -0.028 0.000 0.991 191 F HN -0.030 nan 8.300 nan 0.000 0.474 192 V N -0.626 119.419 119.914 0.218 0.000 2.255 192 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 192 V C 2.623 178.808 176.094 0.152 0.000 1.051 192 V CA 2.165 64.554 62.300 0.149 0.000 1.018 192 V CB -1.185 30.702 31.823 0.107 0.000 0.641 192 V HN 0.450 nan 8.190 nan 0.000 0.445 193 S N -0.360 115.450 115.700 0.183 0.000 2.368 193 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 193 S C 2.145 176.888 174.600 0.239 0.000 1.030 193 S CA 1.595 59.943 58.200 0.248 0.000 0.999 193 S CB -0.386 62.995 63.200 0.302 0.000 0.844 193 S HN 0.612 nan 8.310 nan 0.000 0.459 194 A N 1.836 124.807 122.820 0.252 0.000 1.859 194 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 194 A C 1.944 179.525 177.584 -0.003 0.000 1.198 194 A CA 2.197 54.259 52.037 0.041 0.000 0.629 194 A CB -1.472 17.610 19.000 0.136 0.000 0.830 194 A HN 0.787 nan 8.150 nan 0.000 0.446 195 N N -0.923 117.807 118.700 0.051 0.000 2.137 195 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 195 N C 1.966 177.486 175.510 0.016 0.000 1.017 195 N CA 1.378 54.443 53.050 0.025 0.000 0.859 195 N CB -0.193 38.313 38.487 0.033 0.000 1.002 195 N HN 0.481 nan 8.380 nan 0.000 0.428 196 R N 0.231 120.745 120.500 0.025 0.000 2.092 196 R HA -0.065 4.273 4.340 -0.002 0.000 0.231 196 R C 1.968 178.203 176.300 -0.109 0.000 1.119 196 R CA 0.653 56.737 56.100 -0.025 0.000 0.970 196 R CB -0.329 30.002 30.300 0.051 0.000 0.864 196 R HN 0.182 nan 8.270 nan 0.000 0.440 197 L N 1.154 122.317 121.223 -0.100 0.000 2.056 197 L HA -0.102 4.236 4.340 -0.002 0.000 0.207 197 L C 2.042 178.833 176.870 -0.132 0.000 1.078 197 L CA 1.537 56.252 54.840 -0.208 0.000 0.749 197 L CB -0.287 41.574 42.059 -0.331 0.000 0.901 197 L HN 0.101 nan 8.230 nan 0.000 0.433 198 I N -1.231 119.297 120.570 -0.071 0.000 2.163 198 I HA -0.383 3.786 4.170 -0.002 0.000 0.243 198 I C 2.569 178.694 176.117 0.013 0.000 1.085 198 I CA 1.700 62.993 61.300 -0.011 0.000 1.347 198 I CB -0.563 37.439 38.000 0.002 0.000 1.044 198 I HN 0.452 nan 8.210 nan 0.000 0.408 199 H N 0.734 119.747 119.070 -0.094 0.000 2.353 199 H HA -0.171 4.383 4.556 -0.003 0.000 0.300 199 H C 2.128 177.368 175.328 -0.147 0.000 1.090 199 H CA 1.325 57.299 56.048 -0.125 0.000 1.327 199 H CB 0.269 29.952 29.762 -0.131 0.000 1.383 199 H HN 0.336 nan 8.280 nan 0.000 0.508 200 Q N -0.114 119.560 119.800 -0.209 0.000 2.170 200 Q HA -0.111 4.228 4.340 -0.002 0.000 0.203 200 Q C 2.495 178.535 176.000 0.067 0.000 0.976 200 Q CA 1.697 57.391 55.803 -0.181 0.000 0.858 200 Q CB -0.642 27.952 28.738 -0.239 0.000 0.907 200 Q HN 0.540 nan 8.270 nan 0.000 0.433 201 T N 0.406 115.047 114.554 0.145 0.000 2.857 201 T HA -0.092 4.256 4.350 -0.002 0.000 0.266 201 T C 1.478 176.143 174.700 -0.059 0.000 1.048 201 T CA 1.228 63.424 62.100 0.160 0.000 1.139 201 T CB 0.039 69.046 68.868 0.231 0.000 0.874 201 T HN 0.124 nan 8.240 nan 0.000 0.455 202 N N 1.547 120.135 118.700 -0.186 0.000 2.104 202 N HA -0.028 4.711 4.740 -0.002 0.000 0.190 202 N C 1.924 177.160 175.510 -0.457 0.000 1.024 202 N CA 0.989 53.778 53.050 -0.435 0.000 0.853 202 N CB -0.618 37.435 38.487 -0.723 0.000 1.008 202 N HN 0.336 nan 8.380 nan 0.000 0.424 203 L N 0.875 121.846 121.223 -0.420 0.000 2.131 203 L HA -0.089 4.249 4.340 -0.002 0.000 0.210 203 L C 1.992 178.769 176.870 -0.155 0.000 1.092 203 L CA 0.938 55.590 54.840 -0.314 0.000 0.759 203 L CB -0.603 41.259 42.059 -0.328 0.000 0.903 203 L HN 0.145 nan 8.230 nan 0.000 0.435 204 I N -0.089 120.426 120.570 -0.090 0.000 2.226 204 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 204 I C 2.585 178.765 176.117 0.105 0.000 1.100 204 I CA 1.409 62.708 61.300 -0.002 0.000 1.374 204 I CB -0.842 37.126 38.000 -0.053 0.000 1.057 204 I HN 0.263 nan 8.210 nan 0.000 0.413 205 L N -0.279 120.961 121.223 0.028 0.000 2.156 205 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 205 L C 2.562 179.478 176.870 0.078 0.000 1.095 205 L CA 1.053 55.943 54.840 0.084 0.000 0.770 205 L CB -0.499 41.596 42.059 0.060 0.000 0.914 205 L HN 0.256 nan 8.230 nan 0.000 0.439 206 Q N -0.698 119.086 119.800 -0.026 0.000 2.123 206 Q HA -0.129 4.210 4.340 -0.002 0.000 0.199 206 Q C 2.198 178.174 176.000 -0.039 0.000 0.966 206 Q CA 1.877 57.670 55.803 -0.018 0.000 0.845 206 Q CB -0.007 28.683 28.738 -0.080 0.000 0.907 206 Q HN 0.465 nan 8.270 nan 0.000 0.439 207 T N 0.280 114.780 114.554 -0.089 0.000 2.746 207 T HA -0.129 4.219 4.350 -0.002 0.000 0.267 207 T C 1.142 175.659 174.700 -0.305 0.000 1.039 207 T CA 1.034 63.016 62.100 -0.197 0.000 1.142 207 T CB -0.306 68.402 68.868 -0.266 0.000 0.866 207 T HN 0.169 nan 8.240 nan 0.000 0.444 208 F N 1.424 121.255 119.950 -0.198 0.000 2.699 208 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 208 F C 2.175 177.821 175.800 -0.257 0.000 1.154 208 F CA 0.422 58.231 58.000 -0.320 0.000 1.457 208 F CB -0.178 38.756 39.000 -0.109 0.000 1.106 208 F HN 0.062 nan 8.300 nan 0.000 0.585 209 K N 0.003 120.408 120.400 0.008 0.000 2.063 209 K HA -0.010 4.308 4.320 -0.002 0.000 0.204 209 K C 1.040 177.652 176.600 0.020 0.000 1.039 209 K CA 1.127 57.430 56.287 0.026 0.000 0.957 209 K CB -0.308 32.216 32.500 0.039 0.000 0.764 209 K HN 0.197 nan 8.250 nan 0.000 0.447 210 T N 0.000 114.545 114.554 -0.015 0.000 3.816 210 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 210 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 210 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658