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 3ihk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKVALFSGGD LTYFTRDFDY FVGIDKGSSF LLKNQLPLDL AIGDFDSVSA DATA SEQUENCE EEFKQIKAKA KKLVXAPAEK NDTDTELALK TIFDCFGRVE IIVFGAFGGR DATA SEQUENCE IDHXLSNIFL PSDPDLAPFX RCFKLRDEQN LVEFFPAGQH QIEQATDXVY DATA SEQUENCE ISFXAANGAH LSIQDAKYEL TEENYFQKKI YSSNEFKDKP ICFSVASGYV DATA SEQUENCE VVIQTKD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.097 0.000 1.109 2 T CA 0.000 62.182 62.100 0.137 0.000 1.349 2 T CB 0.000 68.938 68.868 0.116 0.000 0.612 3 K N 2.267 122.740 120.400 0.120 0.000 2.367 3 K HA 0.662 4.994 4.320 0.019 0.000 0.263 3 K C -0.642 176.069 176.600 0.185 0.000 1.000 3 K CA -0.531 55.848 56.287 0.153 0.000 0.891 3 K CB 2.294 34.897 32.500 0.172 0.000 1.117 3 K HN 0.095 nan 8.250 nan 0.000 0.443 4 V N 1.766 121.683 119.914 0.005 0.000 2.617 4 V HA 0.623 4.755 4.120 0.019 0.000 0.298 4 V C -0.102 175.800 176.094 -0.319 0.000 1.048 4 V CA -0.833 61.380 62.300 -0.145 0.000 0.964 4 V CB 1.560 33.163 31.823 -0.367 0.000 1.004 4 V HN 0.857 nan 8.190 nan 0.000 0.466 5 A N 4.297 126.797 122.820 -0.534 0.000 2.359 5 A HA 0.844 5.176 4.320 0.019 0.000 0.303 5 A C -1.410 175.962 177.584 -0.353 0.000 1.066 5 A CA -0.438 51.088 52.037 -0.851 0.000 0.730 5 A CB 1.054 19.045 19.000 -1.681 0.000 1.211 5 A HN 0.613 nan 8.150 nan 0.000 0.439 6 L N 2.222 123.247 121.223 -0.330 0.000 2.296 6 L HA 0.563 4.915 4.340 0.019 0.000 0.286 6 L C -1.030 175.824 176.870 -0.027 0.000 1.023 6 L CA 0.054 54.832 54.840 -0.103 0.000 0.812 6 L CB 0.968 42.902 42.059 -0.208 0.000 1.223 6 L HN 0.606 nan 8.230 nan 0.000 0.421 7 F N 2.122 122.020 119.950 -0.086 0.000 2.329 7 F HA 0.360 4.899 4.527 0.020 0.000 0.362 7 F C 1.057 176.800 175.800 -0.094 0.000 1.113 7 F CA -0.233 57.742 58.000 -0.042 0.000 1.212 7 F CB 0.955 39.972 39.000 0.029 0.000 1.509 7 F HN 0.506 nan 8.300 nan 0.000 0.546 8 S N 1.766 117.433 115.700 -0.056 0.000 2.641 8 S HA 0.260 4.742 4.470 0.019 0.000 0.251 8 S C 1.651 176.203 174.600 -0.081 0.000 1.332 8 S CA 0.168 58.310 58.200 -0.097 0.000 0.968 8 S CB 0.547 63.650 63.200 -0.162 0.000 0.987 8 S HN 0.765 nan 8.310 nan 0.000 0.587 9 G N -0.103 108.643 108.800 -0.090 0.000 3.181 9 G HA2 0.396 4.368 3.960 0.019 0.000 0.219 9 G HA3 0.396 4.368 3.960 0.019 0.000 0.219 9 G C 0.611 175.486 174.900 -0.041 0.000 1.182 9 G CA 0.195 45.261 45.100 -0.056 0.000 0.791 9 G HN 0.832 nan 8.290 nan 0.000 0.537 10 G N -0.261 108.498 108.800 -0.069 0.000 2.485 10 G HA2 0.319 4.291 3.960 0.019 0.000 0.260 10 G HA3 0.319 4.291 3.960 0.019 0.000 0.260 10 G C -0.727 174.141 174.900 -0.054 0.000 1.459 10 G CA -0.486 44.591 45.100 -0.038 0.000 1.060 10 G HN 0.099 nan 8.290 nan 0.000 0.546 11 D N 0.730 121.116 120.400 -0.025 0.000 2.428 11 D HA 0.224 4.875 4.640 0.019 0.000 0.221 11 D C 0.001 176.256 176.300 -0.074 0.000 1.123 11 D CA 0.007 53.991 54.000 -0.027 0.000 0.869 11 D CB 1.312 42.132 40.800 0.033 0.000 1.032 11 D HN 0.042 nan 8.370 nan 0.000 0.506 12 L N 2.488 123.577 121.223 -0.223 0.000 2.437 12 L HA 0.088 4.440 4.340 0.019 0.000 0.243 12 L C 1.598 178.427 176.870 -0.069 0.000 1.346 12 L CA 0.071 54.708 54.840 -0.338 0.000 1.233 12 L CB -0.450 40.979 42.059 -1.051 0.000 1.436 12 L HN 0.154 nan 8.230 nan 0.000 0.416 13 T N -1.239 113.358 114.554 0.072 0.000 3.113 13 T HA -0.005 4.356 4.350 0.019 0.000 0.256 13 T C -0.188 174.653 174.700 0.235 0.000 1.131 13 T CA 0.602 62.802 62.100 0.167 0.000 1.074 13 T CB -0.219 68.731 68.868 0.136 0.000 0.944 13 T HN 0.316 nan 8.240 nan 0.000 0.516 14 Y N 1.611 121.940 120.300 0.049 0.000 2.470 14 Y HA 0.541 5.104 4.550 0.020 0.000 0.341 14 Y C -1.754 174.000 175.900 -0.242 0.000 1.021 14 Y CA -2.747 55.324 58.100 -0.048 0.000 1.025 14 Y CB 1.288 39.706 38.460 -0.069 0.000 1.266 14 Y HN 0.160 nan 8.280 nan 0.000 0.448 15 F N 1.072 120.279 119.950 -1.238 0.000 2.799 15 F HA 0.719 5.257 4.527 0.019 0.000 0.316 15 F C -1.856 173.432 175.800 -0.853 0.000 1.155 15 F CA -0.810 56.270 58.000 -1.533 0.000 0.916 15 F CB 1.036 39.560 39.000 -0.794 0.000 1.294 15 F HN 0.420 nan 8.300 nan 0.000 0.447 16 T N 0.848 115.243 114.554 -0.266 0.000 2.942 16 T HA 0.515 4.877 4.350 0.019 0.000 0.289 16 T C 0.365 175.496 174.700 0.717 0.000 1.044 16 T CA -0.806 61.406 62.100 0.186 0.000 1.023 16 T CB 2.200 71.331 68.868 0.439 0.000 1.123 16 T HN 0.758 nan 8.240 nan 0.000 0.512 17 R N 0.046 120.834 120.500 0.481 0.000 2.307 17 R HA 0.165 4.517 4.340 0.019 0.000 0.200 17 R C 0.065 176.707 176.300 0.569 0.000 0.893 17 R CA -0.151 56.357 56.100 0.680 0.000 1.042 17 R CB 0.264 30.803 30.300 0.398 0.000 1.059 17 R HN 0.411 nan 8.270 nan 0.000 0.530 18 D N 0.984 121.444 120.400 0.100 0.000 2.662 18 D HA 0.028 4.680 4.640 0.019 0.000 0.228 18 D C -1.165 174.844 176.300 -0.485 0.000 1.093 18 D CA 0.469 54.378 54.000 -0.153 0.000 1.075 18 D CB -0.312 40.342 40.800 -0.244 0.000 1.122 18 D HN -0.081 nan 8.370 nan 0.000 0.475 19 F N -0.165 119.944 119.950 0.265 0.000 2.588 19 F HA 0.262 4.801 4.527 0.019 0.000 0.310 19 F C 1.179 177.169 175.800 0.316 0.000 1.082 19 F CA -1.068 57.016 58.000 0.140 0.000 0.929 19 F CB 1.775 40.617 39.000 -0.264 0.000 1.254 19 F HN -0.185 nan 8.300 nan 0.000 0.455 20 D N 0.198 120.835 120.400 0.395 0.000 2.085 20 D HA -0.122 4.530 4.640 0.019 0.000 0.199 20 D C -0.518 176.057 176.300 0.457 0.000 0.981 20 D CA 1.889 56.105 54.000 0.361 0.000 0.834 20 D CB -0.024 40.945 40.800 0.282 0.000 0.992 20 D HN 0.392 nan 8.370 nan 0.000 0.457 21 Y N -0.785 119.667 120.300 0.253 0.000 2.409 21 Y HA 0.402 4.963 4.550 0.020 0.000 0.339 21 Y C -1.240 174.777 175.900 0.195 0.000 1.033 21 Y CA -1.049 57.193 58.100 0.237 0.000 1.094 21 Y CB 0.928 39.416 38.460 0.046 0.000 1.210 21 Y HN -0.285 nan 8.280 nan 0.000 0.456 22 F N 4.732 124.567 119.950 -0.191 0.000 2.460 22 F HA 0.539 5.079 4.527 0.020 0.000 0.341 22 F C -0.825 174.904 175.800 -0.119 0.000 1.130 22 F CA -1.046 56.889 58.000 -0.109 0.000 0.962 22 F CB 1.377 40.273 39.000 -0.174 0.000 1.171 22 F HN 0.104 nan 8.300 nan 0.000 0.436 23 V N 2.373 122.371 119.914 0.140 0.000 2.513 23 V HA 0.845 4.977 4.120 0.019 0.000 0.299 23 V C 0.158 176.328 176.094 0.126 0.000 1.035 23 V CA -0.825 61.558 62.300 0.137 0.000 0.889 23 V CB 1.735 33.622 31.823 0.106 0.000 0.988 23 V HN 0.848 nan 8.190 nan 0.000 0.440 24 G N 3.935 112.799 108.800 0.106 0.000 2.626 24 G HA2 0.678 4.650 3.960 0.019 0.000 0.304 24 G HA3 0.678 4.650 3.960 0.019 0.000 0.304 24 G C -1.210 173.731 174.900 0.069 0.000 1.385 24 G CA -0.467 44.704 45.100 0.117 0.000 0.957 24 G HN 0.498 nan 8.290 nan 0.000 0.504 25 I N 2.577 123.155 120.570 0.013 0.000 2.342 25 I HA 0.267 4.449 4.170 0.019 0.000 0.291 25 I C 0.907 176.953 176.117 -0.119 0.000 1.010 25 I CA 0.256 61.495 61.300 -0.102 0.000 1.308 25 I CB 1.251 39.172 38.000 -0.131 0.000 1.400 25 I HN 0.703 nan 8.210 nan 0.000 0.488 26 D N 3.423 123.632 120.400 -0.318 0.000 4.186 26 D HA -0.354 4.298 4.640 0.019 0.000 0.245 26 D C 1.477 177.825 176.300 0.080 0.000 0.660 26 D CA 2.431 56.279 54.000 -0.254 0.000 0.950 26 D CB -0.247 40.427 40.800 -0.209 0.000 0.415 26 D HN 0.652 nan 8.370 nan 0.000 0.358 27 K N 0.089 120.529 120.400 0.067 0.000 2.147 27 K HA -0.013 4.318 4.320 0.019 0.000 0.205 27 K C 2.195 178.887 176.600 0.154 0.000 1.049 27 K CA 1.178 57.539 56.287 0.123 0.000 0.936 27 K CB -0.378 32.173 32.500 0.084 0.000 0.722 27 K HN 0.422 nan 8.250 nan 0.000 0.446 28 G N 1.283 110.155 108.800 0.120 0.000 2.442 28 G HA2 -0.278 3.694 3.960 0.019 0.000 0.219 28 G HA3 -0.278 3.694 3.960 0.019 0.000 0.219 28 G C 1.492 176.516 174.900 0.208 0.000 1.141 28 G CA 0.991 46.202 45.100 0.184 0.000 0.763 28 G HN 0.207 nan 8.290 nan 0.000 0.554 29 S N 0.535 116.343 115.700 0.181 0.000 2.370 29 S HA -0.132 4.350 4.470 0.019 0.000 0.226 29 S C 2.587 177.253 174.600 0.109 0.000 1.033 29 S CA 1.426 59.722 58.200 0.161 0.000 1.011 29 S CB -0.314 63.065 63.200 0.298 0.000 0.852 29 S HN 0.354 nan 8.310 nan 0.000 0.457 30 S N 0.350 116.138 115.700 0.148 0.000 2.387 30 S HA 0.045 4.526 4.470 0.019 0.000 0.226 30 S C 1.466 176.104 174.600 0.063 0.000 1.026 30 S CA 0.606 58.861 58.200 0.092 0.000 0.972 30 S CB -0.341 62.932 63.200 0.120 0.000 0.814 30 S HN 0.549 nan 8.310 nan 0.000 0.477 31 F N 1.882 121.820 119.950 -0.020 0.000 2.075 31 F HA -0.095 4.444 4.527 0.021 0.000 0.297 31 F C 1.816 177.523 175.800 -0.156 0.000 1.113 31 F CA 1.092 59.057 58.000 -0.058 0.000 1.218 31 F CB -0.462 38.536 39.000 -0.004 0.000 0.984 31 F HN 0.126 nan 8.300 nan 0.000 0.472 32 L N 0.683 121.866 121.223 -0.066 0.000 1.997 32 L HA -0.271 4.081 4.340 0.019 0.000 0.216 32 L C 2.383 179.048 176.870 -0.341 0.000 1.074 32 L CA 1.882 56.528 54.840 -0.323 0.000 0.763 32 L CB -1.420 40.471 42.059 -0.280 0.000 0.890 32 L HN 0.268 nan 8.230 nan 0.000 0.434 33 L N -1.078 120.010 121.223 -0.226 0.000 1.994 33 L HA -0.266 4.086 4.340 0.019 0.000 0.208 33 L C 2.387 179.123 176.870 -0.225 0.000 1.071 33 L CA 1.426 56.146 54.840 -0.200 0.000 0.745 33 L CB -0.615 41.363 42.059 -0.135 0.000 0.892 33 L HN 0.201 nan 8.230 nan 0.000 0.431 34 K N 0.052 120.308 120.400 -0.240 0.000 2.520 34 K HA -0.106 4.225 4.320 0.019 0.000 0.197 34 K C 0.837 177.245 176.600 -0.320 0.000 1.043 34 K CA 0.744 56.886 56.287 -0.243 0.000 0.944 34 K CB 0.036 32.407 32.500 -0.215 0.000 0.770 34 K HN 0.307 nan 8.250 nan 0.000 0.480 35 N N 0.523 118.971 118.700 -0.420 0.000 2.338 35 N HA 0.002 4.754 4.740 0.019 0.000 0.251 35 N C -0.863 174.509 175.510 -0.230 0.000 1.199 35 N CA 0.066 52.885 53.050 -0.384 0.000 0.879 35 N CB 1.091 39.172 38.487 -0.676 0.000 1.159 35 N HN 0.099 nan 8.380 nan 0.000 0.514 36 Q N 0.471 120.151 119.800 -0.201 0.000 2.453 36 Q HA -0.206 4.146 4.340 0.019 0.000 0.294 36 Q C -1.106 174.781 176.000 -0.188 0.000 1.295 36 Q CA 0.767 56.475 55.803 -0.158 0.000 0.853 36 Q CB -0.949 27.727 28.738 -0.102 0.000 1.193 36 Q HN 0.294 nan 8.270 nan 0.000 0.461 37 L N -0.166 120.899 121.223 -0.264 0.000 2.333 37 L HA 0.572 4.924 4.340 0.019 0.000 0.269 37 L C -2.014 174.592 176.870 -0.440 0.000 1.010 37 L CA -1.946 52.672 54.840 -0.370 0.000 0.818 37 L CB 1.328 43.161 42.059 -0.377 0.000 1.306 37 L HN -0.124 nan 8.230 nan 0.000 0.430 38 P HA 0.171 nan 4.420 nan 0.000 0.269 38 P C -1.062 176.010 177.300 -0.381 0.000 1.209 38 P CA -0.165 62.630 63.100 -0.509 0.000 0.776 38 P CB 0.470 31.785 31.700 -0.641 0.000 0.876 39 L N 3.120 124.197 121.223 -0.243 0.000 2.457 39 L HA 0.296 4.648 4.340 0.019 0.000 0.252 39 L C 0.264 177.040 176.870 -0.156 0.000 1.132 39 L CA 0.152 54.896 54.840 -0.159 0.000 0.938 39 L CB 0.173 42.158 42.059 -0.125 0.000 1.246 39 L HN 0.140 nan 8.230 nan 0.000 0.476 40 D N 2.467 122.723 120.400 -0.240 0.000 2.269 40 D HA 0.056 4.708 4.640 0.019 0.000 0.208 40 D C 0.252 176.465 176.300 -0.145 0.000 0.963 40 D CA 0.820 54.619 54.000 -0.336 0.000 0.864 40 D CB 0.459 40.703 40.800 -0.927 0.000 0.936 40 D HN 0.304 nan 8.370 nan 0.000 0.505 41 L N -0.289 120.906 121.223 -0.046 0.000 2.614 41 L HA 0.553 4.904 4.340 0.019 0.000 0.264 41 L C -1.958 174.987 176.870 0.125 0.000 0.940 41 L CA -0.872 54.039 54.840 0.120 0.000 0.903 41 L CB 1.949 44.191 42.059 0.305 0.000 1.306 41 L HN -0.144 nan 8.230 nan 0.000 0.410 42 A N 6.192 129.109 122.820 0.161 0.000 2.273 42 A HA 0.796 5.128 4.320 0.019 0.000 0.315 42 A C -0.950 176.879 177.584 0.408 0.000 1.256 42 A CA -0.355 51.854 52.037 0.286 0.000 0.851 42 A CB 0.559 19.730 19.000 0.284 0.000 1.172 42 A HN 0.817 nan 8.150 nan 0.000 0.508 43 I N 1.843 122.549 120.570 0.227 0.000 2.934 43 I HA 0.817 4.999 4.170 0.019 0.000 0.306 43 I C 0.290 176.206 176.117 -0.336 0.000 1.110 43 I CA 0.350 61.696 61.300 0.077 0.000 1.019 43 I CB 2.376 40.395 38.000 0.031 0.000 1.227 43 I HN 1.214 nan 8.210 nan 0.000 0.434 44 G N 4.150 112.746 108.800 -0.341 0.000 2.331 44 G HA2 -0.106 3.865 3.960 0.019 0.000 0.402 44 G HA3 -0.106 3.865 3.960 0.019 0.000 0.402 44 G C -0.831 173.805 174.900 -0.440 0.000 1.275 44 G CA 0.048 44.844 45.100 -0.507 0.000 1.003 44 G HN 0.786 nan 8.290 nan 0.000 0.500 45 D N -1.716 118.485 120.400 -0.333 0.000 2.360 45 D HA 0.315 4.966 4.640 0.019 0.000 0.210 45 D C 1.212 177.507 176.300 -0.009 0.000 1.047 45 D CA 0.405 54.349 54.000 -0.093 0.000 0.854 45 D CB -0.189 40.569 40.800 -0.071 0.000 0.936 45 D HN 0.750 nan 8.370 nan 0.000 0.514 46 F N 0.948 120.856 119.950 -0.069 0.000 3.100 46 F HA -0.239 4.300 4.527 0.021 0.000 0.284 46 F C 0.735 176.449 175.800 -0.144 0.000 0.875 46 F CA 0.753 58.693 58.000 -0.099 0.000 1.039 46 F CB -2.025 36.844 39.000 -0.220 0.000 1.111 46 F HN 0.191 nan 8.300 nan 0.000 0.575 47 D N -1.348 119.046 120.400 -0.009 0.000 2.363 47 D HA 0.006 4.658 4.640 0.019 0.000 0.226 47 D C 1.124 177.429 176.300 0.008 0.000 1.020 47 D CA 1.029 55.020 54.000 -0.016 0.000 0.892 47 D CB -0.261 40.526 40.800 -0.022 0.000 0.900 47 D HN 0.291 nan 8.370 nan 0.000 0.531 48 S N -0.329 115.386 115.700 0.025 0.000 2.602 48 S HA 0.311 4.792 4.470 0.019 0.000 0.240 48 S C 0.330 174.977 174.600 0.078 0.000 0.992 48 S CA -0.453 57.772 58.200 0.042 0.000 0.971 48 S CB 0.575 63.791 63.200 0.026 0.000 0.855 48 S HN 0.365 nan 8.310 nan 0.000 0.481 49 V N -0.880 119.093 119.914 0.099 0.000 2.971 49 V HA 0.783 4.915 4.120 0.019 0.000 0.309 49 V C -0.075 176.078 176.094 0.098 0.000 1.130 49 V CA -1.232 61.146 62.300 0.131 0.000 0.964 49 V CB 1.525 33.490 31.823 0.237 0.000 1.029 49 V HN 0.238 nan 8.190 nan 0.000 0.427 50 S N 2.669 118.424 115.700 0.092 0.000 2.584 50 S HA 0.576 5.058 4.470 0.019 0.000 0.270 50 S C 1.421 176.081 174.600 0.099 0.000 1.346 50 S CA 0.067 58.310 58.200 0.072 0.000 1.018 50 S CB 1.323 64.558 63.200 0.058 0.000 0.899 50 S HN 2.045 nan 8.310 nan 0.000 0.542 51 A N 0.342 123.208 122.820 0.075 0.000 2.019 51 A HA -0.098 4.234 4.320 0.019 0.000 0.219 51 A C 2.107 179.754 177.584 0.106 0.000 1.164 51 A CA 1.531 53.631 52.037 0.106 0.000 0.644 51 A CB -0.945 18.093 19.000 0.063 0.000 0.805 51 A HN 1.007 nan 8.150 nan 0.000 0.449 52 E N 0.001 120.242 120.200 0.069 0.000 2.047 52 E HA -0.223 4.138 4.350 0.019 0.000 0.191 52 E C 1.852 178.478 176.600 0.043 0.000 0.987 52 E CA 1.411 57.837 56.400 0.043 0.000 0.799 52 E CB -0.134 29.585 29.700 0.031 0.000 0.752 52 E HN 0.751 nan 8.360 nan 0.000 0.449 53 E N -0.255 119.987 120.200 0.070 0.000 2.047 53 E HA -0.159 4.202 4.350 0.019 0.000 0.191 53 E C 1.786 178.431 176.600 0.074 0.000 0.987 53 E CA 0.932 57.374 56.400 0.070 0.000 0.799 53 E CB -0.226 29.536 29.700 0.103 0.000 0.752 53 E HN 0.247 nan 8.360 nan 0.000 0.449 54 F N 1.663 121.587 119.950 -0.043 0.000 2.494 54 F HA -0.110 4.429 4.527 0.019 0.000 0.298 54 F C 1.996 177.717 175.800 -0.131 0.000 1.106 54 F CA 1.002 58.931 58.000 -0.120 0.000 1.452 54 F CB 0.201 39.126 39.000 -0.125 0.000 1.085 54 F HN -0.189 nan 8.300 nan 0.000 0.569 55 K N -0.149 120.205 120.400 -0.076 0.000 2.116 55 K HA -0.076 4.255 4.320 0.019 0.000 0.203 55 K C 2.035 178.524 176.600 -0.184 0.000 1.052 55 K CA 1.111 57.319 56.287 -0.132 0.000 0.952 55 K CB -0.149 32.326 32.500 -0.042 0.000 0.729 55 K HN 0.158 nan 8.250 nan 0.000 0.446 56 Q N 0.027 119.742 119.800 -0.142 0.000 2.123 56 Q HA -0.010 4.341 4.340 0.019 0.000 0.199 56 Q C 2.134 178.021 176.000 -0.188 0.000 0.966 56 Q CA 1.150 56.872 55.803 -0.134 0.000 0.845 56 Q CB 0.070 28.756 28.738 -0.086 0.000 0.907 56 Q HN 0.400 nan 8.270 nan 0.000 0.439 57 I N 0.593 121.011 120.570 -0.252 0.000 2.286 57 I HA -0.216 3.966 4.170 0.019 0.000 0.245 57 I C 2.411 178.266 176.117 -0.437 0.000 1.104 57 I CA 0.879 61.996 61.300 -0.304 0.000 1.397 57 I CB -0.197 37.611 38.000 -0.320 0.000 1.072 57 I HN 0.098 nan 8.210 nan 0.000 0.417 58 K N 1.376 121.382 120.400 -0.657 0.000 2.360 58 K HA -0.053 4.279 4.320 0.019 0.000 0.201 58 K C 0.751 177.157 176.600 -0.324 0.000 1.046 58 K CA 1.073 56.988 56.287 -0.621 0.000 0.945 58 K CB 0.109 32.163 32.500 -0.744 0.000 0.750 58 K HN 0.312 nan 8.250 nan 0.000 0.464 59 A N 0.259 122.927 122.820 -0.252 0.000 3.253 59 A HA 0.338 4.670 4.320 0.019 0.000 0.290 59 A C 0.199 177.700 177.584 -0.139 0.000 0.950 59 A CA -0.528 51.410 52.037 -0.165 0.000 0.986 59 A CB 0.477 19.396 19.000 -0.135 0.000 1.104 59 A HN 0.181 nan 8.150 nan 0.000 0.481 60 K N -0.769 119.546 120.400 -0.142 0.000 2.325 60 K HA 0.256 4.587 4.320 0.019 0.000 0.139 60 K C 0.401 176.932 176.600 -0.115 0.000 2.050 60 K CA 0.818 57.032 56.287 -0.121 0.000 1.231 60 K CB 0.116 32.540 32.500 -0.126 0.000 2.204 60 K HN 0.599 nan 8.250 nan 0.000 0.512 61 A N 2.521 125.267 122.820 -0.122 0.000 2.451 61 A HA 0.213 4.545 4.320 0.019 0.000 0.266 61 A C 0.504 178.046 177.584 -0.069 0.000 1.119 61 A CA -0.003 51.979 52.037 -0.092 0.000 0.786 61 A CB 0.284 19.235 19.000 -0.082 0.000 1.061 61 A HN 0.162 nan 8.150 nan 0.000 0.503 62 K N 0.603 120.966 120.400 -0.061 0.000 2.442 62 K HA -0.101 4.231 4.320 0.019 0.000 0.199 62 K C 0.326 176.927 176.600 0.002 0.000 1.044 62 K CA 1.201 57.467 56.287 -0.036 0.000 0.941 62 K CB -0.276 32.199 32.500 -0.042 0.000 0.759 62 K HN 0.661 nan 8.250 nan 0.000 0.472 63 K N -0.251 120.157 120.400 0.014 0.000 2.572 63 K HA 0.372 4.703 4.320 0.019 0.000 0.263 63 K C -2.154 174.480 176.600 0.057 0.000 0.932 63 K CA -0.500 55.817 56.287 0.049 0.000 0.838 63 K CB 1.126 33.691 32.500 0.108 0.000 1.366 63 K HN -0.026 nan 8.250 nan 0.000 0.425 64 L N 4.120 125.378 121.223 0.058 0.000 2.436 64 L HA 0.776 5.127 4.340 0.019 0.000 0.268 64 L C -1.301 175.652 176.870 0.138 0.000 0.974 64 L CA -0.790 54.105 54.840 0.092 0.000 0.826 64 L CB 1.987 44.036 42.059 -0.017 0.000 1.291 64 L HN 0.519 nan 8.230 nan 0.000 0.406 68 P HA 0.382 nan 4.420 nan 0.000 0.267 68 P C 1.121 178.416 177.300 -0.008 0.000 1.200 68 P CA 0.575 63.677 63.100 0.003 0.000 0.772 68 P CB 0.871 32.572 31.700 0.002 0.000 0.855 69 A N 2.751 125.567 122.820 -0.007 0.000 1.873 69 A HA -0.108 4.223 4.320 0.019 0.000 0.215 69 A C 0.617 178.195 177.584 -0.010 0.000 1.186 69 A CA 1.165 53.195 52.037 -0.012 0.000 0.616 69 A CB -0.570 18.424 19.000 -0.010 0.000 0.823 69 A HN 0.669 nan 8.150 nan 0.000 0.442 70 E N 1.105 121.302 120.200 -0.005 0.000 2.046 70 E HA 0.423 4.785 4.350 0.019 0.000 0.279 70 E C -0.714 175.883 176.600 -0.004 0.000 0.989 70 E CA -0.387 56.011 56.400 -0.003 0.000 0.798 70 E CB 0.483 30.183 29.700 -0.001 0.000 1.086 70 E HN 0.685 nan 8.360 nan 0.000 0.399 71 K N 1.610 122.007 120.400 -0.006 0.000 2.367 71 K HA 0.372 4.703 4.320 0.019 0.000 0.272 71 K C -0.110 176.486 176.600 -0.006 0.000 1.046 71 K CA -0.913 55.369 56.287 -0.008 0.000 0.895 71 K CB 1.169 33.659 32.500 -0.015 0.000 1.512 71 K HN 0.094 nan 8.250 nan 0.000 0.433 72 N N -0.393 118.302 118.700 -0.008 0.000 2.387 72 N HA -0.003 4.749 4.740 0.019 0.000 0.176 72 N C -0.725 174.779 175.510 -0.011 0.000 1.022 72 N CA 0.291 53.338 53.050 -0.005 0.000 0.883 72 N CB 0.276 38.761 38.487 -0.003 0.000 1.019 72 N HN 0.420 nan 8.380 nan 0.000 0.435 73 D N 0.895 121.281 120.400 -0.023 0.000 2.283 73 D HA 0.168 4.820 4.640 0.019 0.000 0.248 73 D C -0.063 176.204 176.300 -0.054 0.000 1.072 73 D CA 0.315 54.292 54.000 -0.039 0.000 0.929 73 D CB 1.346 42.116 40.800 -0.049 0.000 1.182 73 D HN -0.125 nan 8.370 nan 0.000 0.433 74 T N 0.961 115.471 114.554 -0.073 0.000 2.899 74 T HA 0.058 4.420 4.350 0.019 0.000 0.284 74 T C 0.988 175.605 174.700 -0.138 0.000 1.004 74 T CA -0.618 61.416 62.100 -0.110 0.000 1.043 74 T CB 0.867 69.656 68.868 -0.131 0.000 1.013 74 T HN 0.195 nan 8.240 nan 0.000 0.518 75 D N 1.563 121.862 120.400 -0.168 0.000 2.158 75 D HA -0.109 4.543 4.640 0.019 0.000 0.197 75 D C 2.046 178.238 176.300 -0.179 0.000 0.995 75 D CA 1.536 55.428 54.000 -0.179 0.000 0.846 75 D CB -0.238 40.428 40.800 -0.224 0.000 0.941 75 D HN 0.518 nan 8.370 nan 0.000 0.456 76 T N 0.835 115.273 114.554 -0.193 0.000 2.821 76 T HA -0.088 4.273 4.350 0.019 0.000 0.267 76 T C 1.825 176.397 174.700 -0.214 0.000 1.046 76 T CA 0.852 62.831 62.100 -0.202 0.000 1.139 76 T CB -0.035 68.709 68.868 -0.206 0.000 0.871 76 T HN 0.291 nan 8.240 nan 0.000 0.454 77 E N 0.720 120.810 120.200 -0.183 0.000 2.047 77 E HA -0.035 4.327 4.350 0.019 0.000 0.191 77 E C 2.199 178.701 176.600 -0.163 0.000 0.987 77 E CA 0.549 56.843 56.400 -0.177 0.000 0.799 77 E CB -0.178 29.449 29.700 -0.122 0.000 0.752 77 E HN 0.206 nan 8.360 nan 0.000 0.449 78 L N 0.928 122.070 121.223 -0.135 0.000 2.046 78 L HA -0.147 4.205 4.340 0.019 0.000 0.208 78 L C 2.320 179.114 176.870 -0.127 0.000 1.077 78 L CA 1.802 56.576 54.840 -0.111 0.000 0.747 78 L CB -0.958 41.046 42.059 -0.091 0.000 0.896 78 L HN 0.054 nan 8.230 nan 0.000 0.432 79 A N -0.244 122.485 122.820 -0.151 0.000 1.902 79 A HA -0.199 4.133 4.320 0.019 0.000 0.217 79 A C 2.270 179.715 177.584 -0.232 0.000 1.181 79 A CA 1.499 53.441 52.037 -0.157 0.000 0.623 79 A CB -0.616 18.290 19.000 -0.157 0.000 0.818 79 A HN 0.484 nan 8.150 nan 0.000 0.443 80 L N -0.951 120.092 121.223 -0.299 0.000 2.093 80 L HA -0.165 4.186 4.340 0.019 0.000 0.208 80 L C 2.569 179.240 176.870 -0.332 0.000 1.085 80 L CA 1.448 56.024 54.840 -0.439 0.000 0.755 80 L CB -0.375 41.383 42.059 -0.501 0.000 0.904 80 L HN 0.398 nan 8.230 nan 0.000 0.435 81 K N -0.724 119.559 120.400 -0.195 0.000 2.057 81 K HA -0.107 4.225 4.320 0.019 0.000 0.206 81 K C 2.069 178.606 176.600 -0.106 0.000 1.050 81 K CA 1.638 57.848 56.287 -0.128 0.000 0.935 81 K CB -0.211 32.228 32.500 -0.102 0.000 0.715 81 K HN 0.235 nan 8.250 nan 0.000 0.439 82 T N 1.996 116.487 114.554 -0.105 0.000 2.622 82 T HA -0.134 4.228 4.350 0.019 0.000 0.266 82 T C 1.951 176.619 174.700 -0.053 0.000 1.047 82 T CA 1.344 63.409 62.100 -0.059 0.000 1.159 82 T CB -0.259 68.584 68.868 -0.042 0.000 0.863 82 T HN 0.122 nan 8.240 nan 0.000 0.422 83 I N 0.260 120.744 120.570 -0.144 0.000 2.163 83 I HA -0.176 4.006 4.170 0.019 0.000 0.243 83 I C 2.022 178.103 176.117 -0.060 0.000 1.085 83 I CA 1.413 62.619 61.300 -0.156 0.000 1.347 83 I CB -0.477 37.252 38.000 -0.452 0.000 1.044 83 I HN 0.142 nan 8.210 nan 0.000 0.408 84 F N 1.134 121.013 119.950 -0.118 0.000 2.408 84 F HA -0.197 4.342 4.527 0.021 0.000 0.300 84 F C 1.940 177.736 175.800 -0.007 0.000 1.090 84 F CA 1.277 59.200 58.000 -0.128 0.000 1.427 84 F CB -0.818 37.801 39.000 -0.635 0.000 1.070 84 F HN 0.144 nan 8.300 nan 0.000 0.549 85 D N -1.513 118.970 120.400 0.139 0.000 2.197 85 D HA -0.112 4.540 4.640 0.019 0.000 0.212 85 D C 2.366 178.723 176.300 0.095 0.000 0.963 85 D CA 1.027 55.094 54.000 0.112 0.000 0.864 85 D CB -0.396 40.435 40.800 0.053 0.000 1.009 85 D HN 0.268 nan 8.370 nan 0.000 0.479 86 C N -0.556 118.792 119.300 0.080 0.000 2.446 86 C HA -0.028 4.444 4.460 0.019 0.000 0.277 86 C C 2.162 177.068 174.990 -0.140 0.000 1.275 86 C CA 0.582 59.573 59.018 -0.045 0.000 1.727 86 C CB -1.290 26.399 27.740 -0.086 0.000 2.010 86 C HN 0.250 nan 8.230 nan 0.000 0.486 87 F N 0.581 120.513 119.950 -0.030 0.000 2.622 87 F HA 0.413 4.952 4.527 0.019 0.000 0.288 87 F C 1.832 177.691 175.800 0.097 0.000 1.120 87 F CA 0.999 59.001 58.000 0.003 0.000 1.423 87 F CB -0.267 38.704 39.000 -0.049 0.000 1.127 87 F HN 0.546 nan 8.300 nan 0.000 0.588 88 G N 0.871 109.897 108.800 0.377 0.000 2.481 88 G HA2 -0.240 3.732 3.960 0.019 0.000 0.230 88 G HA3 -0.240 3.732 3.960 0.019 0.000 0.230 88 G C -0.301 174.906 174.900 0.511 0.000 1.210 88 G CA -0.842 44.485 45.100 0.377 0.000 0.936 88 G HN 0.157 nan 8.290 nan 0.000 0.583 89 R N 0.119 120.834 120.500 0.358 0.000 2.609 89 R HA 0.448 4.800 4.340 0.019 0.000 0.271 89 R C 0.195 176.688 176.300 0.320 0.000 1.403 89 R CA 0.060 56.367 56.100 0.346 0.000 1.138 89 R CB 0.672 31.052 30.300 0.133 0.000 1.142 89 R HN 0.533 nan 8.270 nan 0.000 0.559 90 V N 1.330 121.489 119.914 0.407 0.000 3.096 90 V HA 0.221 4.352 4.120 0.019 0.000 0.319 90 V C -0.290 175.930 176.094 0.209 0.000 1.103 90 V CA -0.868 61.563 62.300 0.219 0.000 1.016 90 V CB 2.109 33.962 31.823 0.050 0.000 1.090 90 V HN 0.630 nan 8.190 nan 0.000 0.449 91 E N 3.419 123.685 120.200 0.110 0.000 2.130 91 E HA 0.403 4.765 4.350 0.019 0.000 0.284 91 E C -1.117 175.509 176.600 0.045 0.000 1.018 91 E CA -0.287 56.175 56.400 0.105 0.000 0.817 91 E CB 0.747 30.500 29.700 0.089 0.000 1.078 91 E HN 0.568 nan 8.360 nan 0.000 0.396 92 I N 4.560 125.166 120.570 0.060 0.000 2.562 92 I HA 0.372 4.553 4.170 0.019 0.000 0.301 92 I C -0.548 175.539 176.117 -0.049 0.000 1.003 92 I CA -1.147 60.121 61.300 -0.054 0.000 1.127 92 I CB 1.612 39.540 38.000 -0.120 0.000 1.304 92 I HN 0.479 nan 8.210 nan 0.000 0.446 93 I N 5.364 125.790 120.570 -0.239 0.000 2.478 93 I HA 0.281 4.463 4.170 0.019 0.000 0.287 93 I C -0.537 175.182 176.117 -0.663 0.000 1.042 93 I CA -0.403 60.665 61.300 -0.387 0.000 1.067 93 I CB 1.987 39.734 38.000 -0.421 0.000 1.233 93 I HN 0.100 nan 8.210 nan 0.000 0.431 94 V N 6.834 126.439 119.914 -0.515 0.000 2.370 94 V HA 0.444 4.576 4.120 0.019 0.000 0.279 94 V C -0.352 175.413 176.094 -0.549 0.000 1.029 94 V CA -0.566 61.437 62.300 -0.496 0.000 0.870 94 V CB 0.681 32.333 31.823 -0.285 0.000 0.984 94 V HN 0.313 nan 8.190 nan 0.000 0.451 95 F N 1.742 121.443 119.950 -0.416 0.000 2.432 95 F HA 0.700 5.239 4.527 0.020 0.000 0.329 95 F C 1.265 176.812 175.800 -0.422 0.000 1.076 95 F CA -0.514 57.219 58.000 -0.445 0.000 1.018 95 F CB 1.387 39.961 39.000 -0.711 0.000 1.201 95 F HN 0.726 nan 8.300 nan 0.000 0.489 96 G N 1.035 109.753 108.800 -0.136 0.000 2.273 96 G HA2 -0.152 3.819 3.960 0.019 0.000 0.280 96 G HA3 -0.152 3.819 3.960 0.019 0.000 0.280 96 G C 0.726 175.470 174.900 -0.261 0.000 1.047 96 G CA 0.363 45.349 45.100 -0.190 0.000 0.869 96 G HN 1.119 nan 8.290 nan 0.000 0.502 97 A N -1.480 121.039 122.820 -0.503 0.000 2.251 97 A HA 0.659 4.990 4.320 0.019 0.000 0.209 97 A C 0.764 178.050 177.584 -0.497 0.000 1.187 97 A CA 0.908 52.599 52.037 -0.577 0.000 0.823 97 A CB -0.011 18.516 19.000 -0.789 0.000 0.846 97 A HN 0.604 nan 8.150 nan 0.000 0.486 98 F N -1.435 118.525 119.950 0.016 0.000 2.900 98 F HA 0.717 5.254 4.527 0.018 0.000 0.375 98 F C 0.931 176.746 175.800 0.025 0.000 1.258 98 F CA -1.215 56.800 58.000 0.025 0.000 1.094 98 F CB -0.284 38.725 39.000 0.014 0.000 1.505 98 F HN 0.331 nan 8.300 nan 0.000 0.510 99 G N -0.340 108.617 108.800 0.262 0.000 2.716 99 G HA2 0.421 4.393 3.960 0.019 0.000 0.686 99 G HA3 0.421 4.393 3.960 0.019 0.000 0.686 99 G C 0.362 175.327 174.900 0.108 0.000 1.337 99 G CA -0.190 44.995 45.100 0.141 0.000 0.829 99 G HN 1.994 nan 8.290 nan 0.000 0.599 100 G N 1.557 110.400 108.800 0.072 0.000 2.846 100 G HA2 -0.272 3.700 3.960 0.019 0.000 0.317 100 G HA3 -0.272 3.700 3.960 0.019 0.000 0.317 100 G C 0.657 175.579 174.900 0.036 0.000 1.210 100 G CA 1.190 46.322 45.100 0.052 0.000 0.972 100 G HN 1.490 nan 8.290 nan 0.000 0.567 101 R N 0.864 121.381 120.500 0.029 0.000 2.340 101 R HA 0.409 4.761 4.340 0.019 0.000 0.300 101 R C 1.497 177.806 176.300 0.015 0.000 1.069 101 R CA -0.523 55.559 56.100 -0.031 0.000 0.984 101 R CB 0.857 31.043 30.300 -0.191 0.000 1.003 101 R HN 0.383 nan 8.270 nan 0.000 0.459 102 I N 2.744 123.315 120.570 0.002 0.000 2.439 102 I HA -0.213 3.968 4.170 0.019 0.000 0.251 102 I C 1.793 177.943 176.117 0.055 0.000 1.139 102 I CA 1.275 62.596 61.300 0.036 0.000 1.438 102 I CB -0.900 37.110 38.000 0.018 0.000 1.085 102 I HN 0.641 nan 8.210 nan 0.000 0.427 103 D N -0.219 120.181 120.400 0.000 0.000 2.178 103 D HA -0.175 4.477 4.640 0.019 0.000 0.202 103 D C 1.151 177.529 176.300 0.130 0.000 0.974 103 D CA 1.030 55.045 54.000 0.026 0.000 0.841 103 D CB -0.784 39.985 40.800 -0.051 0.000 0.953 103 D HN 0.403 nan 8.370 nan 0.000 0.478 107 S N 0.665 116.513 115.700 0.246 0.000 2.368 107 S HA -0.115 4.366 4.470 0.019 0.000 0.225 107 S C 1.540 176.236 174.600 0.161 0.000 1.030 107 S CA 2.201 60.516 58.200 0.192 0.000 0.999 107 S CB -0.062 63.219 63.200 0.135 0.000 0.844 107 S HN 0.401 nan 8.310 nan 0.000 0.459 108 N N 1.443 120.235 118.700 0.153 0.000 2.171 108 N HA 0.052 4.803 4.740 0.019 0.000 0.184 108 N C 1.703 177.356 175.510 0.238 0.000 1.021 108 N CA 0.963 54.094 53.050 0.135 0.000 0.854 108 N CB -0.465 38.078 38.487 0.094 0.000 0.994 108 N HN 0.360 nan 8.380 nan 0.000 0.426 109 I N -0.061 120.655 120.570 0.243 0.000 2.264 109 I HA -0.183 3.998 4.170 0.019 0.000 0.248 109 I C 0.398 176.482 176.117 -0.055 0.000 1.111 109 I CA 1.151 62.527 61.300 0.127 0.000 1.382 109 I CB -0.752 37.173 38.000 -0.125 0.000 1.060 109 I HN -0.034 nan 8.210 nan 0.000 0.418 110 F N 0.314 120.394 119.950 0.218 0.000 2.963 110 F HA 0.303 4.844 4.527 0.024 0.000 0.321 110 F C 1.582 177.395 175.800 0.021 0.000 1.234 110 F CA -0.191 57.912 58.000 0.171 0.000 1.296 110 F CB -0.410 38.698 39.000 0.180 0.000 0.981 110 F HN -0.149 nan 8.300 nan 0.000 0.507 111 L N 0.798 122.007 121.223 -0.023 0.000 2.083 111 L HA -0.120 4.231 4.340 0.019 0.000 0.209 111 L C -0.360 176.436 176.870 -0.123 0.000 1.083 111 L CA 1.356 56.141 54.840 -0.092 0.000 0.752 111 L CB -1.191 40.772 42.059 -0.161 0.000 0.899 111 L HN 0.121 nan 8.230 nan 0.000 0.433 112 P HA -0.108 nan 4.420 nan 0.000 0.225 112 P C 1.566 178.702 177.300 -0.272 0.000 1.148 112 P CA 1.024 63.858 63.100 -0.444 0.000 0.779 112 P CB 0.067 31.085 31.700 -1.137 0.000 0.780 113 S N -1.079 114.622 115.700 0.002 0.000 2.465 113 S HA -0.123 4.359 4.470 0.019 0.000 0.241 113 S C 0.938 175.584 174.600 0.076 0.000 1.000 113 S CA 0.712 59.017 58.200 0.174 0.000 0.964 113 S CB -0.961 62.385 63.200 0.242 0.000 0.763 113 S HN 0.251 nan 8.310 nan 0.000 0.512 114 D N 0.804 121.219 120.400 0.024 0.000 2.317 114 D HA 0.147 4.799 4.640 0.019 0.000 0.252 114 D C -1.911 174.402 176.300 0.022 0.000 1.174 114 D CA -2.207 51.803 54.000 0.017 0.000 0.866 114 D CB 1.474 42.271 40.800 -0.006 0.000 1.127 114 D HN -0.038 nan 8.370 nan 0.000 0.467 115 P HA -0.143 nan 4.420 nan 0.000 0.217 115 P C 0.511 177.847 177.300 0.061 0.000 1.151 115 P CA 1.035 64.160 63.100 0.042 0.000 0.849 115 P CB 0.351 32.074 31.700 0.039 0.000 0.787 116 D N -1.915 118.520 120.400 0.058 0.000 2.277 116 D HA -0.031 4.621 4.640 0.019 0.000 0.208 116 D C 1.636 178.014 176.300 0.130 0.000 0.962 116 D CA 0.743 54.798 54.000 0.091 0.000 0.865 116 D CB -0.162 40.660 40.800 0.037 0.000 0.939 116 D HN 0.110 nan 8.370 nan 0.000 0.510 117 L N 0.379 121.654 121.223 0.085 0.000 2.357 117 L HA 0.232 4.583 4.340 0.019 0.000 0.211 117 L C 2.405 179.399 176.870 0.206 0.000 1.075 117 L CA 0.446 55.364 54.840 0.130 0.000 0.830 117 L CB -1.308 40.779 42.059 0.047 0.000 0.996 117 L HN -0.114 nan 8.230 nan 0.000 0.467 118 A N 1.393 124.253 122.820 0.066 0.000 1.915 118 A HA -0.211 4.120 4.320 0.019 0.000 0.220 118 A C 0.114 177.681 177.584 -0.028 0.000 1.198 118 A CA 2.255 54.270 52.037 -0.037 0.000 0.647 118 A CB -1.996 16.980 19.000 -0.040 0.000 0.825 118 A HN 0.314 nan 8.150 nan 0.000 0.456 119 P HA -0.034 nan 4.420 nan 0.000 0.218 119 P C 0.070 177.139 177.300 -0.386 0.000 1.148 119 P CA 0.803 63.759 63.100 -0.240 0.000 0.822 119 P CB -0.032 31.431 31.700 -0.396 0.000 0.784 123 C N 1.152 120.397 119.300 -0.092 0.000 2.780 123 C HA 0.347 4.819 4.460 0.019 0.000 0.267 123 C C 0.562 175.733 174.990 0.302 0.000 1.266 123 C CA -0.238 58.888 59.018 0.180 0.000 1.709 123 C CB -1.086 26.924 27.740 0.451 0.000 1.975 123 C HN 0.304 nan 8.230 nan 0.000 0.582 124 F N -0.126 119.978 119.950 0.257 0.000 2.588 124 F HA 0.813 5.350 4.527 0.017 0.000 0.314 124 F C -0.723 175.174 175.800 0.161 0.000 1.069 124 F CA -1.470 56.635 58.000 0.174 0.000 0.931 124 F CB 0.985 40.096 39.000 0.185 0.000 1.260 124 F HN -0.254 nan 8.300 nan 0.000 0.465 125 K N 1.976 122.535 120.400 0.265 0.000 2.477 125 K HA 0.649 4.981 4.320 0.019 0.000 0.255 125 K C -1.963 174.687 176.600 0.082 0.000 0.952 125 K CA -1.022 55.331 56.287 0.110 0.000 0.826 125 K CB 2.767 35.263 32.500 -0.008 0.000 1.331 125 K HN 0.459 nan 8.250 nan 0.000 0.437 126 L N 2.124 123.376 121.223 0.049 0.000 2.295 126 L HA 0.518 4.870 4.340 0.019 0.000 0.285 126 L C -0.432 176.438 176.870 -0.001 0.000 1.035 126 L CA -0.134 54.699 54.840 -0.013 0.000 0.806 126 L CB 1.034 43.154 42.059 0.102 0.000 1.214 126 L HN 0.548 nan 8.230 nan 0.000 0.426 127 R N 2.695 123.163 120.500 -0.053 0.000 2.668 127 R HA 0.758 5.110 4.340 0.019 0.000 0.272 127 R C -1.727 174.691 176.300 0.196 0.000 1.019 127 R CA -0.514 55.640 56.100 0.090 0.000 0.894 127 R CB 1.687 32.059 30.300 0.121 0.000 1.228 127 R HN 0.746 nan 8.270 nan 0.000 0.460 128 D N 1.106 121.546 120.400 0.067 0.000 2.851 128 D HA 0.099 4.750 4.640 0.019 0.000 0.339 128 D C 0.277 176.273 176.300 -0.508 0.000 1.347 128 D CA -0.462 53.519 54.000 -0.032 0.000 0.888 128 D CB 0.432 41.338 40.800 0.177 0.000 1.431 128 D HN 0.410 nan 8.370 nan 0.000 0.509 129 E N 0.324 120.317 120.200 -0.344 0.000 2.110 129 E HA -0.307 4.055 4.350 0.019 0.000 0.225 129 E C 1.066 177.498 176.600 -0.280 0.000 1.063 129 E CA 3.224 59.439 56.400 -0.308 0.000 0.906 129 E CB -0.299 29.395 29.700 -0.010 0.000 0.795 129 E HN 0.593 nan 8.360 nan 0.000 0.479 130 Q N -0.325 119.395 119.800 -0.134 0.000 2.155 130 Q HA 0.386 4.738 4.340 0.019 0.000 0.273 130 Q C -0.917 175.041 176.000 -0.070 0.000 0.857 130 Q CA -0.336 55.413 55.803 -0.091 0.000 1.116 130 Q CB 0.272 28.985 28.738 -0.042 0.000 1.209 130 Q HN 0.052 nan 8.270 nan 0.000 0.460 131 N N 0.834 119.495 118.700 -0.064 0.000 2.331 131 N HA 0.538 5.290 4.740 0.019 0.000 0.280 131 N C -2.214 173.305 175.510 0.014 0.000 1.155 131 N CA -0.674 52.360 53.050 -0.027 0.000 0.822 131 N CB 2.340 40.809 38.487 -0.030 0.000 1.619 131 N HN 0.093 nan 8.380 nan 0.000 0.476 132 L N 2.177 123.395 121.223 -0.009 0.000 2.476 132 L HA 0.630 4.981 4.340 0.019 0.000 0.269 132 L C -1.766 175.069 176.870 -0.059 0.000 0.965 132 L CA -0.679 54.155 54.840 -0.010 0.000 0.845 132 L CB 1.533 43.576 42.059 -0.027 0.000 1.259 132 L HN 0.393 nan 8.230 nan 0.000 0.403 133 V N 4.762 124.635 119.914 -0.068 0.000 2.444 133 V HA 0.520 4.651 4.120 0.019 0.000 0.294 133 V C -0.122 175.692 176.094 -0.466 0.000 1.022 133 V CA -0.668 61.491 62.300 -0.235 0.000 0.850 133 V CB 1.969 33.706 31.823 -0.144 0.000 0.992 133 V HN 0.746 nan 8.190 nan 0.000 0.426 134 E N 3.135 123.028 120.200 -0.512 0.000 2.281 134 E HA 0.735 5.097 4.350 0.019 0.000 0.262 134 E C -1.734 174.484 176.600 -0.637 0.000 0.933 134 E CA -0.662 55.462 56.400 -0.461 0.000 0.809 134 E CB 2.553 32.275 29.700 0.037 0.000 1.242 134 E HN 0.516 nan 8.360 nan 0.000 0.418 135 F N 0.923 120.927 119.950 0.091 0.000 2.547 135 F HA 0.476 5.014 4.527 0.018 0.000 0.316 135 F C -0.798 175.081 175.800 0.132 0.000 1.121 135 F CA -0.717 57.374 58.000 0.151 0.000 0.911 135 F CB 0.954 39.910 39.000 -0.074 0.000 1.179 135 F HN 0.270 nan 8.300 nan 0.000 0.443 136 F N 2.818 122.896 119.950 0.213 0.000 2.520 136 F HA 0.642 5.179 4.527 0.016 0.000 0.322 136 F C -2.380 173.463 175.800 0.072 0.000 1.103 136 F CA -2.852 55.154 58.000 0.010 0.000 0.926 136 F CB 1.866 40.751 39.000 -0.191 0.000 1.154 136 F HN 0.193 nan 8.300 nan 0.000 0.453 137 P HA 0.241 nan 4.420 nan 0.000 0.274 137 P C -0.920 176.579 177.300 0.331 0.000 1.256 137 P CA -0.397 62.853 63.100 0.250 0.000 0.795 137 P CB 0.547 32.355 31.700 0.180 0.000 1.038 138 A N 0.918 123.913 122.820 0.292 0.000 2.531 138 A HA 0.505 4.837 4.320 0.019 0.000 0.236 138 A C 0.855 178.614 177.584 0.291 0.000 1.062 138 A CA 1.272 53.469 52.037 0.265 0.000 0.760 138 A CB -1.298 17.809 19.000 0.179 0.000 0.995 138 A HN 0.776 nan 8.150 nan 0.000 0.501 139 G N 0.381 109.336 108.800 0.258 0.000 2.270 139 G HA2 0.179 4.151 3.960 0.019 0.000 0.268 139 G HA3 0.179 4.151 3.960 0.019 0.000 0.268 139 G C -0.796 174.081 174.900 -0.038 0.000 1.312 139 G CA -0.331 44.824 45.100 0.092 0.000 1.050 139 G HN 0.914 nan 8.290 nan 0.000 0.474 140 Q N 0.004 119.594 119.800 -0.349 0.000 2.245 140 Q HA 0.667 5.019 4.340 0.019 0.000 0.256 140 Q C -0.879 174.617 176.000 -0.839 0.000 0.942 140 Q CA -0.465 55.101 55.803 -0.396 0.000 0.896 140 Q CB 1.143 29.725 28.738 -0.260 0.000 1.272 140 Q HN 0.643 nan 8.270 nan 0.000 0.442 141 H N 0.173 118.976 119.070 -0.445 0.000 3.017 141 H HA 0.373 4.939 4.556 0.017 0.000 0.346 141 H C -1.210 173.833 175.328 -0.476 0.000 1.286 141 H CA -0.704 55.070 56.048 -0.457 0.000 1.120 141 H CB 1.495 30.904 29.762 -0.590 0.000 1.860 141 H HN 0.421 nan 8.280 nan 0.000 0.542 142 Q N 0.882 120.710 119.800 0.047 0.000 2.423 142 Q HA 0.643 4.995 4.340 0.019 0.000 0.278 142 Q C -1.277 174.960 176.000 0.394 0.000 1.097 142 Q CA -0.960 54.952 55.803 0.182 0.000 0.809 142 Q CB 3.652 32.469 28.738 0.132 0.000 1.391 142 Q HN 0.526 nan 8.270 nan 0.000 0.428 143 I N 0.466 121.300 120.570 0.440 0.000 2.644 143 I HA 0.318 4.500 4.170 0.019 0.000 0.291 143 I C -1.351 175.062 176.117 0.493 0.000 1.180 143 I CA -0.338 61.237 61.300 0.458 0.000 1.040 143 I CB 1.818 40.082 38.000 0.441 0.000 1.255 143 I HN 0.579 nan 8.210 nan 0.000 0.422 144 E N 6.224 126.626 120.200 0.337 0.000 2.191 144 E HA 0.224 4.585 4.350 0.019 0.000 0.274 144 E C -1.062 175.465 176.600 -0.121 0.000 0.948 144 E CA -0.744 55.770 56.400 0.189 0.000 0.802 144 E CB 1.942 31.696 29.700 0.090 0.000 1.137 144 E HN 0.555 nan 8.360 nan 0.000 0.397 145 Q N 1.411 120.713 119.800 -0.831 0.000 2.304 145 Q HA 0.125 4.477 4.340 0.019 0.000 0.301 145 Q C -0.889 174.862 176.000 -0.415 0.000 1.063 145 Q CA -0.144 54.986 55.803 -1.122 0.000 0.947 145 Q CB 0.612 28.457 28.738 -1.489 0.000 1.201 145 Q HN 0.580 nan 8.270 nan 0.000 0.389 146 A N 3.276 125.935 122.820 -0.268 0.000 2.302 146 A HA 0.416 4.748 4.320 0.019 0.000 0.285 146 A C -0.025 177.485 177.584 -0.124 0.000 1.105 146 A CA -0.168 51.791 52.037 -0.130 0.000 0.816 146 A CB 0.573 19.534 19.000 -0.065 0.000 1.067 146 A HN 0.868 nan 8.150 nan 0.000 0.489 147 T N 0.184 114.693 114.554 -0.075 0.000 2.932 147 T HA 0.469 4.830 4.350 0.019 0.000 0.312 147 T C -0.165 174.508 174.700 -0.045 0.000 1.071 147 T CA 0.487 62.552 62.100 -0.059 0.000 1.128 147 T CB 0.101 68.950 68.868 -0.031 0.000 0.984 147 T HN 0.859 nan 8.240 nan 0.000 0.549 151 Y N 0.848 121.176 120.300 0.046 0.000 2.354 151 Y HA 0.782 5.344 4.550 0.019 0.000 0.322 151 Y C -0.070 175.855 175.900 0.043 0.000 1.253 151 Y CA -0.622 57.511 58.100 0.056 0.000 1.272 151 Y CB 1.568 40.034 38.460 0.011 0.000 1.255 151 Y HN 0.245 nan 8.280 nan 0.000 0.500 152 I N 0.637 121.332 120.570 0.207 0.000 2.752 152 I HA 0.575 4.756 4.170 0.019 0.000 0.295 152 I C -1.414 174.620 176.117 -0.138 0.000 1.219 152 I CA -0.106 61.192 61.300 -0.003 0.000 1.030 152 I CB 1.587 39.626 38.000 0.064 0.000 1.259 152 I HN 0.619 nan 8.210 nan 0.000 0.423 153 S N 5.296 120.767 115.700 -0.381 0.000 2.569 153 S HA 0.731 5.213 4.470 0.019 0.000 0.280 153 S C -1.112 173.093 174.600 -0.657 0.000 1.111 153 S CA -0.502 57.512 58.200 -0.310 0.000 0.887 153 S CB 1.715 64.823 63.200 -0.155 0.000 1.095 153 S HN 0.465 nan 8.310 nan 0.000 0.476 157 A N 2.928 125.690 122.820 -0.097 0.000 2.445 157 A HA 0.568 4.900 4.320 0.019 0.000 0.242 157 A C 0.645 178.156 177.584 -0.122 0.000 1.075 157 A CA 0.347 52.354 52.037 -0.050 0.000 0.777 157 A CB -0.282 18.561 19.000 -0.262 0.000 1.013 157 A HN 1.949 nan 8.150 nan 0.000 0.493 158 N N 0.253 118.897 118.700 -0.093 0.000 2.525 158 N HA -0.138 4.614 4.740 0.019 0.000 0.283 158 N C 0.510 176.008 175.510 -0.020 0.000 1.259 158 N CA 1.084 54.102 53.050 -0.055 0.000 0.689 158 N CB -1.605 36.861 38.487 -0.035 0.000 0.899 158 N HN 1.523 nan 8.380 nan 0.000 0.541 159 G N 0.038 108.830 108.800 -0.013 0.000 2.526 159 G HA2 0.171 4.142 3.960 0.019 0.000 0.307 159 G HA3 0.171 4.142 3.960 0.019 0.000 0.307 159 G C 0.607 175.524 174.900 0.028 0.000 0.456 159 G CA 0.607 45.709 45.100 0.003 0.000 1.625 159 G HN 0.932 nan 8.290 nan 0.000 0.392 160 A N 2.225 125.074 122.820 0.048 0.000 2.305 160 A HA 0.622 4.954 4.320 0.019 0.000 0.322 160 A C 0.039 177.688 177.584 0.108 0.000 1.187 160 A CA -0.842 51.253 52.037 0.097 0.000 0.825 160 A CB 0.664 19.715 19.000 0.084 0.000 1.164 160 A HN 0.636 nan 8.150 nan 0.000 0.498 161 H N 0.805 119.862 119.070 -0.022 0.000 3.034 161 H HA 0.257 4.811 4.556 -0.003 0.000 0.324 161 H C 0.052 175.399 175.328 0.033 0.000 1.015 161 H CA 0.895 56.913 56.048 -0.049 0.000 1.429 161 H CB 0.113 29.696 29.762 -0.298 0.000 1.429 161 H HN 0.519 nan 8.280 nan 0.000 0.585 162 L N 1.455 122.788 121.223 0.182 0.000 2.358 162 L HA 0.442 4.793 4.340 0.019 0.000 0.268 162 L C 0.424 177.308 176.870 0.023 0.000 1.032 162 L CA -0.612 54.276 54.840 0.080 0.000 0.805 162 L CB 1.511 43.576 42.059 0.010 0.000 1.253 162 L HN 0.499 nan 8.230 nan 0.000 0.452 163 S N 1.275 116.956 115.700 -0.032 0.000 2.538 163 S HA 0.748 5.229 4.470 0.019 0.000 0.288 163 S C -1.027 173.486 174.600 -0.144 0.000 1.108 163 S CA -0.468 57.694 58.200 -0.063 0.000 0.971 163 S CB 0.965 64.148 63.200 -0.028 0.000 1.041 163 S HN 0.402 nan 8.310 nan 0.000 0.483 164 I N 3.744 124.203 120.570 -0.184 0.000 2.534 164 I HA 0.375 4.557 4.170 0.019 0.000 0.286 164 I C -0.951 175.068 176.117 -0.163 0.000 1.094 164 I CA -0.472 60.668 61.300 -0.267 0.000 1.055 164 I CB 2.107 39.844 38.000 -0.437 0.000 1.225 164 I HN 0.532 nan 8.210 nan 0.000 0.435 165 Q N 3.824 123.546 119.800 -0.130 0.000 2.451 165 Q HA 0.515 4.867 4.340 0.019 0.000 0.281 165 Q C -0.732 175.224 176.000 -0.074 0.000 1.099 165 Q CA -0.746 55.009 55.803 -0.080 0.000 0.806 165 Q CB 2.005 30.711 28.738 -0.054 0.000 1.419 165 Q HN 0.504 nan 8.270 nan 0.000 0.427 166 D N -1.435 118.933 120.400 -0.052 0.000 3.099 166 D HA -0.153 4.499 4.640 0.019 0.000 0.213 166 D C -0.940 175.324 176.300 -0.060 0.000 1.121 166 D CA 1.376 55.354 54.000 -0.037 0.000 0.951 166 D CB -1.014 39.779 40.800 -0.012 0.000 1.102 166 D HN 0.579 nan 8.370 nan 0.000 0.423 167 A N -0.258 122.512 122.820 -0.083 0.000 2.313 167 A HA 0.582 4.914 4.320 0.019 0.000 0.323 167 A C 1.278 178.830 177.584 -0.053 0.000 1.133 167 A CA 0.100 52.080 52.037 -0.095 0.000 0.847 167 A CB 1.598 20.530 19.000 -0.113 0.000 1.308 167 A HN -0.028 nan 8.150 nan 0.000 0.475 168 K N -0.704 119.674 120.400 -0.036 0.000 2.044 168 K HA -0.144 4.188 4.320 0.019 0.000 0.210 168 K C -0.702 175.714 176.600 -0.306 0.000 1.049 168 K CA 1.643 57.830 56.287 -0.167 0.000 0.927 168 K CB -0.278 32.124 32.500 -0.165 0.000 0.713 168 K HN 0.641 nan 8.250 nan 0.000 0.443 169 Y N 1.202 121.509 120.300 0.012 0.000 2.328 169 Y HA 0.292 4.854 4.550 0.020 0.000 0.337 169 Y C -0.343 175.551 175.900 -0.010 0.000 0.966 169 Y CA -1.018 57.094 58.100 0.020 0.000 1.136 169 Y CB 1.708 40.205 38.460 0.061 0.000 1.170 169 Y HN -0.029 nan 8.280 nan 0.000 0.470 170 E N 2.616 122.878 120.200 0.103 0.000 2.232 170 E HA 0.508 4.870 4.350 0.019 0.000 0.265 170 E C -1.447 175.172 176.600 0.032 0.000 1.001 170 E CA -1.225 55.188 56.400 0.022 0.000 0.870 170 E CB 2.438 32.135 29.700 -0.006 0.000 1.175 170 E HN 0.399 nan 8.360 nan 0.000 0.407 171 L N 1.835 123.023 121.223 -0.058 0.000 2.454 171 L HA 0.224 4.575 4.340 0.019 0.000 0.258 171 L C -0.454 176.399 176.870 -0.028 0.000 1.025 171 L CA -0.123 54.664 54.840 -0.088 0.000 0.901 171 L CB 1.114 42.945 42.059 -0.379 0.000 1.210 171 L HN 0.595 nan 8.230 nan 0.000 0.457 172 T N -0.810 113.771 114.554 0.045 0.000 2.912 172 T HA 0.392 4.754 4.350 0.019 0.000 0.280 172 T C 0.842 175.613 174.700 0.118 0.000 0.989 172 T CA -0.488 61.646 62.100 0.056 0.000 0.995 172 T CB 1.113 70.006 68.868 0.042 0.000 1.077 172 T HN 0.532 nan 8.240 nan 0.000 0.531 173 E N 0.432 120.680 120.200 0.081 0.000 2.478 173 E HA -0.058 4.304 4.350 0.019 0.000 0.198 173 E C 0.831 177.483 176.600 0.087 0.000 1.046 173 E CA 0.622 57.068 56.400 0.077 0.000 0.870 173 E CB -0.218 29.485 29.700 0.006 0.000 0.818 173 E HN 0.814 nan 8.360 nan 0.000 0.527 174 E N 1.196 121.447 120.200 0.085 0.000 2.452 174 E HA 0.014 4.376 4.350 0.019 0.000 0.197 174 E C 1.163 177.826 176.600 0.103 0.000 1.022 174 E CA 0.416 56.862 56.400 0.075 0.000 0.890 174 E CB 0.143 29.871 29.700 0.046 0.000 0.918 174 E HN 0.340 nan 8.360 nan 0.000 0.496 175 N N -0.401 118.386 118.700 0.145 0.000 2.232 175 N HA -0.064 4.687 4.740 0.019 0.000 0.240 175 N C -0.585 175.091 175.510 0.277 0.000 1.307 175 N CA -0.371 52.779 53.050 0.166 0.000 0.859 175 N CB -0.111 38.448 38.487 0.119 0.000 1.260 175 N HN 0.032 nan 8.380 nan 0.000 0.501 176 Y N 2.573 122.972 120.300 0.166 0.000 2.811 176 Y HA 0.147 4.713 4.550 0.025 0.000 0.334 176 Y C -0.640 175.438 175.900 0.298 0.000 1.247 176 Y CA 0.350 58.556 58.100 0.178 0.000 1.526 176 Y CB 0.134 38.667 38.460 0.122 0.000 1.284 176 Y HN 0.137 nan 8.280 nan 0.000 0.586 177 F N 3.993 123.653 119.950 -0.483 0.000 2.557 177 F HA 0.391 4.934 4.527 0.027 0.000 0.316 177 F C -0.821 174.738 175.800 -0.403 0.000 1.141 177 F CA -1.511 56.357 58.000 -0.220 0.000 0.922 177 F CB 0.828 39.774 39.000 -0.090 0.000 1.194 177 F HN 0.480 nan 8.300 nan 0.000 0.443 178 Q N 3.802 123.553 119.800 -0.082 0.000 2.300 178 Q HA 0.331 4.682 4.340 0.019 0.000 0.280 178 Q C -1.092 174.788 176.000 -0.201 0.000 1.033 178 Q CA 0.593 56.354 55.803 -0.070 0.000 0.903 178 Q CB 0.700 29.508 28.738 0.115 0.000 1.195 178 Q HN 0.885 nan 8.270 nan 0.000 0.386 179 K N 2.737 122.930 120.400 -0.346 0.000 2.622 179 K HA 0.004 4.336 4.320 0.019 0.000 0.263 179 K C -0.538 175.719 176.600 -0.571 0.000 0.947 179 K CA -0.481 55.503 56.287 -0.505 0.000 0.885 179 K CB 1.055 33.086 32.500 -0.783 0.000 1.362 179 K HN 0.372 nan 8.250 nan 0.000 0.413 180 K N 2.091 122.288 120.400 -0.338 0.000 2.002 180 K HA 0.066 4.397 4.320 0.019 0.000 0.209 180 K C 0.546 176.990 176.600 -0.260 0.000 1.048 180 K CA 1.451 57.613 56.287 -0.209 0.000 0.930 180 K CB 0.079 32.517 32.500 -0.104 0.000 0.714 180 K HN 0.586 nan 8.250 nan 0.000 0.438 181 I N 0.560 120.927 120.570 -0.339 0.000 2.465 181 I HA 0.256 4.438 4.170 0.019 0.000 0.291 181 I C -1.455 174.417 176.117 -0.408 0.000 1.014 181 I CA -1.120 60.026 61.300 -0.256 0.000 1.093 181 I CB 1.144 39.069 38.000 -0.125 0.000 1.267 181 I HN 0.070 nan 8.210 nan 0.000 0.431 182 Y N 6.603 126.864 120.300 -0.064 0.000 2.504 182 Y HA 0.377 4.935 4.550 0.012 0.000 0.339 182 Y C 0.771 176.652 175.900 -0.032 0.000 0.974 182 Y CA -0.404 57.662 58.100 -0.056 0.000 1.232 182 Y CB 0.905 39.330 38.460 -0.058 0.000 1.108 182 Y HN 0.606 nan 8.280 nan 0.000 0.509 183 S N -0.030 115.675 115.700 0.007 0.000 2.758 183 S HA 0.531 5.012 4.470 0.019 0.000 0.292 183 S C 0.596 175.158 174.600 -0.064 0.000 1.131 183 S CA -0.312 57.860 58.200 -0.045 0.000 0.997 183 S CB 1.291 64.424 63.200 -0.112 0.000 1.111 183 S HN 0.621 nan 8.310 nan 0.000 0.552 184 S N 0.069 115.716 115.700 -0.089 0.000 3.521 184 S HA -0.158 4.324 4.470 0.019 0.000 0.328 184 S C 0.015 174.701 174.600 0.143 0.000 1.165 184 S CA 0.941 59.087 58.200 -0.090 0.000 0.941 184 S CB -2.226 60.827 63.200 -0.245 0.000 0.951 184 S HN 0.861 nan 8.310 nan 0.000 0.539 185 N N 1.853 120.662 118.700 0.182 0.000 2.445 185 N HA 0.453 5.205 4.740 0.019 0.000 0.264 185 N C -0.123 175.573 175.510 0.310 0.000 1.227 185 N CA 0.013 53.234 53.050 0.285 0.000 0.963 185 N CB 0.690 39.326 38.487 0.247 0.000 1.188 185 N HN 0.527 nan 8.380 nan 0.000 0.491 186 E N 0.059 120.421 120.200 0.269 0.000 2.393 186 E HA 0.321 4.683 4.350 0.019 0.000 0.273 186 E C -0.733 175.945 176.600 0.131 0.000 0.918 186 E CA -0.605 55.922 56.400 0.211 0.000 0.773 186 E CB 1.400 31.201 29.700 0.169 0.000 1.275 186 E HN 0.371 nan 8.360 nan 0.000 0.451 187 F N 1.157 121.134 119.950 0.046 0.000 2.348 187 F HA 0.326 4.866 4.527 0.021 0.000 0.308 187 F C 0.733 176.542 175.800 0.015 0.000 1.175 187 F CA -0.245 57.779 58.000 0.041 0.000 1.080 187 F CB 0.787 39.805 39.000 0.030 0.000 1.341 187 F HN 0.342 nan 8.300 nan 0.000 0.518 188 K N -0.117 120.414 120.400 0.218 0.000 3.218 188 K HA 0.256 4.587 4.320 0.019 0.000 0.187 188 K C -1.534 175.122 176.600 0.093 0.000 1.186 188 K CA -0.657 55.695 56.287 0.108 0.000 0.827 188 K CB 0.354 32.881 32.500 0.045 0.000 1.083 188 K HN 0.464 nan 8.250 nan 0.000 0.583 189 D N 1.671 122.130 120.400 0.100 0.000 2.837 189 D HA -0.217 4.435 4.640 0.019 0.000 0.230 189 D C -1.038 175.313 176.300 0.084 0.000 1.152 189 D CA 1.997 56.039 54.000 0.070 0.000 0.736 189 D CB -0.664 40.160 40.800 0.040 0.000 1.084 189 D HN 0.867 nan 8.370 nan 0.000 0.429 190 K N -3.530 116.953 120.400 0.137 0.000 2.622 190 K HA 0.571 4.902 4.320 0.019 0.000 0.273 190 K C -3.457 173.272 176.600 0.216 0.000 0.957 190 K CA -1.607 54.760 56.287 0.133 0.000 0.861 190 K CB 1.278 33.828 32.500 0.083 0.000 1.405 190 K HN -0.304 nan 8.250 nan 0.000 0.406 191 P HA 0.116 nan 4.420 nan 0.000 0.268 191 P C -0.680 176.720 177.300 0.168 0.000 1.205 191 P CA -0.056 63.190 63.100 0.244 0.000 0.771 191 P CB 0.400 32.204 31.700 0.174 0.000 0.858 192 I N 2.840 123.505 120.570 0.158 0.000 2.342 192 I HA 0.176 4.358 4.170 0.019 0.000 0.291 192 I C -0.002 176.192 176.117 0.129 0.000 1.010 192 I CA -0.391 60.911 61.300 0.003 0.000 1.308 192 I CB 0.658 38.514 38.000 -0.239 0.000 1.400 192 I HN 0.224 nan 8.210 nan 0.000 0.488 193 C N 7.371 126.699 119.300 0.046 0.000 2.330 193 C HA 0.654 5.126 4.460 0.019 0.000 0.344 193 C C -0.161 174.846 174.990 0.028 0.000 1.273 193 C CA -0.405 58.633 59.018 0.033 0.000 1.879 193 C CB -0.479 27.244 27.740 -0.028 0.000 2.376 193 C HN 0.625 nan 8.230 nan 0.000 0.534 194 F N 1.429 121.268 119.950 -0.185 0.000 2.613 194 F HA 0.867 5.402 4.527 0.015 0.000 0.310 194 F C -0.335 175.430 175.800 -0.059 0.000 1.085 194 F CA -0.955 56.892 58.000 -0.255 0.000 0.945 194 F CB 0.940 39.622 39.000 -0.531 0.000 1.298 194 F HN 0.520 nan 8.300 nan 0.000 0.455 195 S N 0.924 116.618 115.700 -0.010 0.000 2.596 195 S HA 0.853 5.335 4.470 0.019 0.000 0.270 195 S C -1.935 172.724 174.600 0.098 0.000 1.155 195 S CA -0.800 57.406 58.200 0.011 0.000 0.827 195 S CB 1.578 64.750 63.200 -0.047 0.000 1.130 195 S HN 1.701 nan 8.310 nan 0.000 0.467 196 V N 0.645 120.632 119.914 0.120 0.000 2.817 196 V HA 0.689 4.821 4.120 0.019 0.000 0.303 196 V C 0.920 177.073 176.094 0.099 0.000 1.151 196 V CA -0.010 62.363 62.300 0.120 0.000 0.929 196 V CB 1.364 33.282 31.823 0.159 0.000 1.030 196 V HN 1.529 nan 8.190 nan 0.000 0.427 197 A N 5.016 127.878 122.820 0.070 0.000 1.892 197 A HA 0.048 4.380 4.320 0.019 0.000 0.218 197 A C 1.220 178.843 177.584 0.066 0.000 1.188 197 A CA 2.248 54.316 52.037 0.050 0.000 0.631 197 A CB -0.410 18.608 19.000 0.029 0.000 0.822 197 A HN 1.799 nan 8.150 nan 0.000 0.447 198 S N -4.969 110.779 115.700 0.080 0.000 2.794 198 S HA 0.654 5.135 4.470 0.019 0.000 0.299 198 S C 0.680 175.349 174.600 0.114 0.000 1.179 198 S CA 0.278 58.533 58.200 0.091 0.000 0.838 198 S CB 0.815 64.056 63.200 0.069 0.000 1.206 198 S HN 2.211 nan 8.310 nan 0.000 0.523 199 G N 0.276 109.155 108.800 0.133 0.000 2.550 199 G HA2 0.024 3.996 3.960 0.019 0.000 0.277 199 G HA3 0.024 3.996 3.960 0.019 0.000 0.277 199 G C -0.576 174.497 174.900 0.289 0.000 1.190 199 G CA 1.002 46.203 45.100 0.167 0.000 0.971 199 G HN 2.326 nan 8.290 nan 0.000 0.559 200 Y N -3.158 117.243 120.300 0.169 0.000 2.592 200 Y HA 0.670 5.236 4.550 0.027 0.000 0.334 200 Y C -0.370 175.677 175.900 0.245 0.000 1.136 200 Y CA -1.195 57.026 58.100 0.201 0.000 1.042 200 Y CB 0.803 39.374 38.460 0.185 0.000 1.325 200 Y HN 0.829 nan 8.280 nan 0.000 0.457 201 V N 2.650 122.796 119.914 0.387 0.000 2.617 201 V HA 0.591 4.722 4.120 0.019 0.000 0.298 201 V C -0.482 175.858 176.094 0.410 0.000 1.048 201 V CA -0.982 61.506 62.300 0.313 0.000 0.964 201 V CB 1.524 33.566 31.823 0.366 0.000 1.004 201 V HN 0.695 nan 8.190 nan 0.000 0.466 202 V N 4.775 124.838 119.914 0.249 0.000 2.313 202 V HA 0.331 4.462 4.120 0.019 0.000 0.278 202 V C -0.128 175.915 176.094 -0.085 0.000 1.017 202 V CA -0.468 61.947 62.300 0.192 0.000 0.823 202 V CB 1.521 33.445 31.823 0.168 0.000 1.010 202 V HN 0.633 nan 8.190 nan 0.000 0.443 203 V N 6.750 126.537 119.914 -0.212 0.000 2.465 203 V HA 0.484 4.616 4.120 0.019 0.000 0.279 203 V C -0.180 175.683 176.094 -0.385 0.000 1.045 203 V CA -0.329 61.683 62.300 -0.480 0.000 0.938 203 V CB 1.536 33.013 31.823 -0.576 0.000 0.986 203 V HN 0.693 nan 8.190 nan 0.000 0.467 204 I N 4.598 124.929 120.570 -0.399 0.000 2.466 204 I HA 0.330 4.512 4.170 0.019 0.000 0.279 204 I C 0.093 176.079 176.117 -0.218 0.000 1.033 204 I CA 0.004 61.144 61.300 -0.266 0.000 1.123 204 I CB 1.385 39.250 38.000 -0.225 0.000 1.237 204 I HN 0.586 nan 8.210 nan 0.000 0.460 205 Q N 3.939 123.648 119.800 -0.151 0.000 2.261 205 Q HA 0.576 4.928 4.340 0.019 0.000 0.252 205 Q C -0.064 175.910 176.000 -0.044 0.000 0.915 205 Q CA -0.216 55.544 55.803 -0.071 0.000 0.915 205 Q CB 2.294 31.007 28.738 -0.041 0.000 1.204 205 Q HN 0.615 nan 8.270 nan 0.000 0.421 206 T N 0.831 115.390 114.554 0.009 0.000 2.841 206 T HA 0.593 4.954 4.350 0.019 0.000 0.296 206 T C -1.573 173.181 174.700 0.090 0.000 1.166 206 T CA -0.689 61.422 62.100 0.019 0.000 1.007 206 T CB 1.590 70.451 68.868 -0.011 0.000 1.253 206 T HN 0.703 nan 8.240 nan 0.000 0.511 207 K N 1.375 121.818 120.400 0.072 0.000 2.318 207 K HA 0.728 5.060 4.320 0.019 0.000 0.265 207 K C -1.064 175.599 176.600 0.105 0.000 1.055 207 K CA -0.621 55.728 56.287 0.102 0.000 0.896 207 K CB 1.262 33.777 32.500 0.025 0.000 1.479 207 K HN 0.746 nan 8.250 nan 0.000 0.449 208 D N 0.000 120.463 120.400 0.104 0.000 6.856 208 D HA 0.000 4.652 4.640 0.019 0.000 0.175 208 D CA 0.000 54.048 54.000 0.080 0.000 0.868 208 D CB 0.000 40.822 40.800 0.037 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683