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 2h6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVFEFEVGKG FLLRLDYGKD LVRQIEEFLE EKGIHAAHIS AIGAVRSAVI DATA SEQUENCE GYYDQEKKEY VKKELXEPLE ILSLSGNVSX KDSKPFCHIH VLLGKDGEVY DATA SEQUENCE GGHLFSAEVF ACEVFVLPLS GEAPERAFDE QTGLFLWLE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.546 176.600 -0.090 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.584 32.500 0.139 0.000 1.064 3 V N 3.197 122.905 119.914 -0.343 0.000 2.448 3 V HA 0.596 4.716 4.120 0.000 0.000 0.295 3 V C -0.940 174.811 176.094 -0.571 0.000 1.025 3 V CA -0.745 61.402 62.300 -0.255 0.000 0.859 3 V CB 0.978 32.714 31.823 -0.144 0.000 0.988 3 V HN 0.576 nan 8.190 nan 0.000 0.431 4 F N 2.400 122.315 119.950 -0.058 0.000 2.460 4 F HA 0.511 5.038 4.527 0.000 0.000 0.341 4 F C 0.281 175.847 175.800 -0.389 0.000 1.130 4 F CA -0.528 57.319 58.000 -0.254 0.000 0.962 4 F CB 1.596 40.485 39.000 -0.185 0.000 1.171 4 F HN 0.475 nan 8.300 nan 0.000 0.436 5 E N 3.414 123.345 120.200 -0.449 0.000 2.231 5 E HA 0.669 5.019 4.350 0.000 0.000 0.277 5 E C -1.501 174.699 176.600 -0.667 0.000 0.999 5 E CA -0.316 55.875 56.400 -0.348 0.000 0.827 5 E CB 1.080 30.667 29.700 -0.189 0.000 1.101 5 E HN 0.457 nan 8.360 nan 0.000 0.393 6 F N 0.830 120.793 119.950 0.023 0.000 2.692 6 F HA 0.417 4.944 4.527 0.000 0.000 0.320 6 F C -0.193 175.613 175.800 0.010 0.000 1.123 6 F CA -0.937 57.071 58.000 0.013 0.000 0.961 6 F CB 1.679 40.683 39.000 0.007 0.000 1.383 6 F HN 0.326 nan 8.300 nan 0.000 0.483 7 E N 0.677 121.017 120.200 0.232 0.000 2.238 7 E HA 0.635 4.985 4.350 0.000 0.000 0.267 7 E C -1.451 175.211 176.600 0.103 0.000 0.887 7 E CA -1.035 55.439 56.400 0.123 0.000 0.769 7 E CB 2.887 32.635 29.700 0.079 0.000 1.187 7 E HN 0.465 nan 8.360 nan 0.000 0.416 8 V N -0.344 119.611 119.914 0.068 0.000 2.732 8 V HA 0.917 5.037 4.120 0.000 0.000 0.310 8 V C 0.287 176.398 176.094 0.029 0.000 1.053 8 V CA 0.127 62.453 62.300 0.043 0.000 0.957 8 V CB 1.457 33.306 31.823 0.044 0.000 1.018 8 V HN 0.847 nan 8.190 nan 0.000 0.452 9 G N 2.675 111.482 108.800 0.011 0.000 3.198 9 G HA2 0.226 4.186 3.960 0.000 0.000 0.212 9 G HA3 0.226 4.186 3.960 0.000 0.000 0.212 9 G C 0.161 175.039 174.900 -0.038 0.000 1.467 9 G CA -0.373 44.724 45.100 -0.004 0.000 0.740 9 G HN 0.639 nan 8.290 nan 0.000 0.930 10 K N 0.225 120.584 120.400 -0.069 0.000 2.109 10 K HA 0.696 5.016 4.320 0.000 0.000 0.243 10 K C -0.014 176.447 176.600 -0.231 0.000 1.006 10 K CA 0.325 56.495 56.287 -0.195 0.000 0.917 10 K CB 1.570 33.913 32.500 -0.262 0.000 1.081 10 K HN 0.443 nan 8.250 nan 0.000 0.468 11 G N 0.289 108.826 108.800 -0.438 0.000 2.746 11 G HA2 0.658 4.618 3.960 0.000 0.000 0.297 11 G HA3 0.658 4.618 3.960 0.000 0.000 0.297 11 G C -1.744 172.856 174.900 -0.500 0.000 1.426 11 G CA -0.522 44.424 45.100 -0.256 0.000 0.989 11 G HN 0.239 nan 8.290 nan 0.000 0.520 12 F N 0.353 120.330 119.950 0.045 0.000 2.569 12 F HA 0.615 5.142 4.527 0.000 0.000 0.312 12 F C -0.085 175.737 175.800 0.036 0.000 1.109 12 F CA -0.801 57.215 58.000 0.028 0.000 0.919 12 F CB 2.574 41.569 39.000 -0.009 0.000 1.211 12 F HN 0.168 nan 8.300 nan 0.000 0.446 13 L N 4.658 126.008 121.223 0.212 0.000 2.333 13 L HA 0.670 5.010 4.340 0.000 0.000 0.280 13 L C -1.067 175.802 176.870 -0.002 0.000 1.004 13 L CA -0.689 54.228 54.840 0.129 0.000 0.820 13 L CB 1.786 43.910 42.059 0.108 0.000 1.247 13 L HN 0.491 nan 8.230 nan 0.000 0.416 14 L N 3.281 124.453 121.223 -0.083 0.000 2.354 14 L HA 0.632 4.972 4.340 0.000 0.000 0.269 14 L C -0.354 176.460 176.870 -0.093 0.000 1.005 14 L CA -0.764 53.979 54.840 -0.162 0.000 0.819 14 L CB 2.221 44.069 42.059 -0.351 0.000 1.311 14 L HN 0.551 nan 8.230 nan 0.000 0.423 15 R N 2.261 122.715 120.500 -0.076 0.000 2.239 15 R HA 0.507 4.847 4.340 0.000 0.000 0.332 15 R C -1.130 175.138 176.300 -0.053 0.000 0.988 15 R CA -0.754 55.317 56.100 -0.048 0.000 0.859 15 R CB 0.844 31.125 30.300 -0.032 0.000 1.148 15 R HN 0.454 nan 8.270 nan 0.000 0.482 16 L N 2.691 123.884 121.223 -0.050 0.000 2.464 16 L HA 0.157 4.497 4.340 0.000 0.000 0.264 16 L C 0.296 177.154 176.870 -0.020 0.000 1.199 16 L CA 0.485 55.300 54.840 -0.042 0.000 0.818 16 L CB 0.630 42.664 42.059 -0.041 0.000 1.102 16 L HN 0.596 nan 8.230 nan 0.000 0.473 17 D N 0.223 120.617 120.400 -0.009 0.000 2.304 17 D HA 0.046 4.686 4.640 0.000 0.000 0.250 17 D C -0.455 175.869 176.300 0.039 0.000 1.107 17 D CA -0.157 53.855 54.000 0.019 0.000 0.885 17 D CB 0.670 41.482 40.800 0.021 0.000 1.192 17 D HN 0.346 nan 8.370 nan 0.000 0.436 18 Y N 0.890 121.142 120.300 -0.081 0.000 2.597 18 Y HA 0.244 4.794 4.550 0.000 0.000 0.336 18 Y C 1.524 177.398 175.900 -0.042 0.000 1.216 18 Y CA 1.134 59.178 58.100 -0.093 0.000 1.463 18 Y CB 0.556 38.921 38.460 -0.157 0.000 1.303 18 Y HN 0.678 nan 8.280 nan 0.000 0.576 19 G N 3.444 111.939 108.800 -0.509 0.000 2.184 19 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 19 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 19 G C 0.069 174.903 174.900 -0.110 0.000 0.975 19 G CA 0.318 45.241 45.100 -0.294 0.000 0.642 19 G HN 0.519 nan 8.290 nan 0.000 0.536 20 K N 0.625 120.980 120.400 -0.076 0.000 2.166 20 K HA 0.472 4.792 4.320 0.000 0.000 0.245 20 K C -0.384 176.190 176.600 -0.044 0.000 0.967 20 K CA -0.914 55.350 56.287 -0.039 0.000 0.863 20 K CB 1.248 33.739 32.500 -0.015 0.000 1.107 20 K HN 0.212 nan 8.250 nan 0.000 0.436 21 D N 1.163 121.546 120.400 -0.029 0.000 2.458 21 D HA -0.023 4.617 4.640 0.000 0.000 0.243 21 D C 1.228 177.512 176.300 -0.027 0.000 1.146 21 D CA 0.109 54.094 54.000 -0.025 0.000 0.877 21 D CB 0.675 41.467 40.800 -0.013 0.000 1.176 21 D HN 0.405 nan 8.370 nan 0.000 0.461 22 L N 3.943 125.147 121.223 -0.031 0.000 1.994 22 L HA -0.187 4.153 4.340 0.000 0.000 0.208 22 L C 1.951 178.796 176.870 -0.043 0.000 1.071 22 L CA 1.056 55.874 54.840 -0.037 0.000 0.745 22 L CB -0.120 41.917 42.059 -0.037 0.000 0.892 22 L HN 0.460 nan 8.230 nan 0.000 0.431 23 V N -0.095 119.792 119.914 -0.046 0.000 2.287 23 V HA -0.275 3.845 4.120 0.000 0.000 0.248 23 V C 2.731 178.800 176.094 -0.042 0.000 1.053 23 V CA 1.648 63.911 62.300 -0.062 0.000 1.027 23 V CB -0.915 30.867 31.823 -0.069 0.000 0.646 23 V HN 0.453 nan 8.190 nan 0.000 0.447 24 R N 0.233 120.719 120.500 -0.022 0.000 2.091 24 R HA -0.168 4.173 4.340 0.000 0.000 0.238 24 R C 2.275 178.574 176.300 -0.003 0.000 1.136 24 R CA 1.553 57.648 56.100 -0.008 0.000 0.959 24 R CB -0.740 29.559 30.300 -0.002 0.000 0.856 24 R HN 0.653 nan 8.270 nan 0.000 0.437 25 Q N 0.109 119.904 119.800 -0.007 0.000 2.084 25 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 25 Q C 2.319 178.332 176.000 0.022 0.000 0.978 25 Q CA 1.200 57.005 55.803 0.002 0.000 0.844 25 Q CB -0.154 28.575 28.738 -0.015 0.000 0.898 25 Q HN 0.340 nan 8.270 nan 0.000 0.426 26 I N 1.042 121.612 120.570 0.002 0.000 2.179 26 I HA -0.274 3.896 4.170 0.000 0.000 0.242 26 I C 2.126 178.284 176.117 0.068 0.000 1.088 26 I CA 1.279 62.596 61.300 0.028 0.000 1.357 26 I CB -0.380 37.604 38.000 -0.026 0.000 1.051 26 I HN 0.249 nan 8.210 nan 0.000 0.409 27 E N 0.715 120.924 120.200 0.015 0.000 2.118 27 E HA -0.255 4.095 4.350 0.000 0.000 0.195 27 E C 2.010 178.619 176.600 0.016 0.000 0.992 27 E CA 1.257 57.662 56.400 0.008 0.000 0.804 27 E CB -0.161 29.536 29.700 -0.005 0.000 0.741 27 E HN 0.589 nan 8.360 nan 0.000 0.458 28 E N 0.211 120.429 120.200 0.030 0.000 2.072 28 E HA -0.161 4.190 4.350 0.000 0.000 0.191 28 E C 1.842 178.454 176.600 0.021 0.000 0.985 28 E CA 0.700 57.112 56.400 0.021 0.000 0.801 28 E CB -0.186 29.532 29.700 0.029 0.000 0.750 28 E HN 0.172 nan 8.360 nan 0.000 0.452 29 F N 1.701 121.598 119.950 -0.088 0.000 2.095 29 F HA -0.192 4.335 4.527 0.000 0.000 0.298 29 F C 1.845 177.555 175.800 -0.150 0.000 1.104 29 F CA 1.357 59.276 58.000 -0.134 0.000 1.232 29 F CB -0.241 38.661 39.000 -0.163 0.000 0.987 29 F HN -0.093 nan 8.300 nan 0.000 0.475 30 L N 0.062 121.152 121.223 -0.222 0.000 2.042 30 L HA -0.208 4.132 4.340 0.000 0.000 0.210 30 L C 2.562 179.293 176.870 -0.233 0.000 1.076 30 L CA 1.514 56.186 54.840 -0.280 0.000 0.749 30 L CB -0.921 41.099 42.059 -0.065 0.000 0.893 30 L HN 0.140 nan 8.230 nan 0.000 0.432 31 E N 0.140 120.261 120.200 -0.133 0.000 2.077 31 E HA -0.279 4.071 4.350 0.000 0.000 0.193 31 E C 2.020 178.542 176.600 -0.130 0.000 0.989 31 E CA 1.393 57.745 56.400 -0.080 0.000 0.800 31 E CB -0.129 29.546 29.700 -0.043 0.000 0.746 31 E HN 0.561 nan 8.360 nan 0.000 0.452 32 E N 0.780 120.864 120.200 -0.194 0.000 2.077 32 E HA -0.177 4.174 4.350 0.000 0.000 0.193 32 E C 1.588 178.028 176.600 -0.268 0.000 0.989 32 E CA 1.001 57.281 56.400 -0.201 0.000 0.800 32 E CB 0.242 29.827 29.700 -0.193 0.000 0.746 32 E HN -0.072 nan 8.360 nan 0.000 0.452 33 K N -0.650 119.477 120.400 -0.455 0.000 2.400 33 K HA 0.076 4.396 4.320 0.000 0.000 0.194 33 K C 0.977 177.411 176.600 -0.276 0.000 1.033 33 K CA 0.784 56.809 56.287 -0.435 0.000 1.021 33 K CB 0.635 32.667 32.500 -0.779 0.000 0.808 33 K HN 0.316 nan 8.250 nan 0.000 0.505 34 G N 2.380 111.047 108.800 -0.221 0.000 2.225 34 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 34 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 34 G C -0.057 174.694 174.900 -0.249 0.000 1.060 34 G CA -0.212 44.791 45.100 -0.161 0.000 0.833 34 G HN 0.139 nan 8.290 nan 0.000 0.498 35 I N 0.572 121.044 120.570 -0.163 0.000 2.352 35 I HA 0.267 4.438 4.170 0.000 0.000 0.290 35 I C 1.150 177.320 176.117 0.088 0.000 1.036 35 I CA -0.128 61.105 61.300 -0.112 0.000 1.336 35 I CB 0.454 38.383 38.000 -0.117 0.000 1.407 35 I HN 0.306 nan 8.210 nan 0.000 0.497 36 H N 3.990 123.029 119.070 -0.052 0.000 2.740 36 H HA 0.494 5.050 4.556 0.000 0.000 0.265 36 H C 0.390 175.682 175.328 -0.059 0.000 0.978 36 H CA -0.194 55.833 56.048 -0.035 0.000 1.198 36 H CB 1.286 31.042 29.762 -0.009 0.000 1.467 36 H HN 0.697 nan 8.280 nan 0.000 0.511 37 A N 1.145 123.965 122.820 0.001 0.000 2.459 37 A HA 0.775 5.096 4.320 0.000 0.000 0.296 37 A C -1.197 176.246 177.584 -0.235 0.000 1.039 37 A CA -0.051 51.878 52.037 -0.179 0.000 0.698 37 A CB 1.375 20.185 19.000 -0.317 0.000 1.261 37 A HN 0.266 nan 8.150 nan 0.000 0.405 38 A N 1.369 124.060 122.820 -0.215 0.000 2.544 38 A HA 0.703 5.023 4.320 0.000 0.000 0.291 38 A C -1.391 176.153 177.584 -0.066 0.000 1.055 38 A CA -0.464 51.480 52.037 -0.155 0.000 0.651 38 A CB 0.594 19.542 19.000 -0.086 0.000 1.296 38 A HN 1.316 nan 8.150 nan 0.000 0.431 39 H N 0.541 119.516 119.070 -0.157 0.000 2.457 39 H HA 0.765 5.322 4.556 0.000 0.000 0.335 39 H C -1.318 173.938 175.328 -0.121 0.000 1.115 39 H CA -0.509 55.476 56.048 -0.105 0.000 1.219 39 H CB 0.850 30.569 29.762 -0.071 0.000 1.471 39 H HN 0.538 nan 8.280 nan 0.000 0.491 40 I N 2.859 123.115 120.570 -0.524 0.000 2.569 40 I HA 0.213 4.383 4.170 0.000 0.000 0.296 40 I C -0.401 175.440 176.117 -0.460 0.000 1.028 40 I CA -0.529 60.521 61.300 -0.416 0.000 1.082 40 I CB 2.114 39.982 38.000 -0.221 0.000 1.264 40 I HN 0.411 nan 8.210 nan 0.000 0.429 41 S N 3.728 119.289 115.700 -0.231 0.000 2.541 41 S HA 0.935 5.405 4.470 0.000 0.000 0.271 41 S C -1.500 173.096 174.600 -0.007 0.000 1.133 41 S CA -0.297 57.848 58.200 -0.091 0.000 0.876 41 S CB 1.851 65.063 63.200 0.020 0.000 1.105 41 S HN 0.861 nan 8.310 nan 0.000 0.470 42 A N 2.730 125.546 122.820 -0.007 0.000 2.612 42 A HA 0.868 5.188 4.320 0.000 0.000 0.293 42 A C -1.256 176.332 177.584 0.007 0.000 1.075 42 A CA -0.672 51.367 52.037 0.003 0.000 0.680 42 A CB 0.915 19.903 19.000 -0.019 0.000 1.279 42 A HN 1.509 nan 8.150 nan 0.000 0.411 43 I N -2.391 118.187 120.570 0.013 0.000 3.191 43 I HA 0.997 5.167 4.170 0.000 0.000 0.313 43 I C 0.226 176.360 176.117 0.028 0.000 1.193 43 I CA -0.393 60.918 61.300 0.019 0.000 0.968 43 I CB 2.018 40.028 38.000 0.017 0.000 1.262 43 I HN 1.975 nan 8.210 nan 0.000 0.456 44 G N 1.537 110.362 108.800 0.041 0.000 2.240 44 G HA2 0.553 4.513 3.960 0.000 0.000 0.199 44 G HA3 0.553 4.513 3.960 0.000 0.000 0.199 44 G C -1.617 173.334 174.900 0.085 0.000 1.342 44 G CA 0.063 45.204 45.100 0.069 0.000 1.145 44 G HN 1.752 nan 8.290 nan 0.000 0.477 45 A N -1.346 121.553 122.820 0.131 0.000 2.572 45 A HA 1.011 5.331 4.320 0.000 0.000 0.295 45 A C -0.422 177.249 177.584 0.145 0.000 1.072 45 A CA 0.204 52.312 52.037 0.118 0.000 0.691 45 A CB 1.549 20.613 19.000 0.107 0.000 1.291 45 A HN 2.339 nan 8.150 nan 0.000 0.404 46 V N -0.885 119.071 119.914 0.070 0.000 3.001 46 V HA 0.661 4.781 4.120 0.000 0.000 0.314 46 V C 0.514 176.614 176.094 0.010 0.000 1.099 46 V CA -0.872 61.460 62.300 0.053 0.000 0.989 46 V CB 1.757 33.590 31.823 0.016 0.000 1.040 46 V HN 0.934 nan 8.190 nan 0.000 0.434 47 R N 1.477 121.978 120.500 0.000 0.000 2.210 47 R HA 0.354 4.694 4.340 0.000 0.000 0.203 47 R C 0.502 176.781 176.300 -0.035 0.000 1.010 47 R CA 1.000 57.084 56.100 -0.027 0.000 1.008 47 R CB 0.300 30.580 30.300 -0.033 0.000 0.923 47 R HN 1.029 nan 8.270 nan 0.000 0.469 48 S N -1.351 114.330 115.700 -0.032 0.000 2.643 48 S HA 0.742 5.212 4.470 0.000 0.000 0.266 48 S C -1.544 173.039 174.600 -0.028 0.000 1.130 48 S CA -0.581 57.599 58.200 -0.035 0.000 0.817 48 S CB 1.710 64.889 63.200 -0.035 0.000 1.107 48 S HN 0.150 nan 8.310 nan 0.000 0.471 49 A N -0.270 122.532 122.820 -0.031 0.000 2.544 49 A HA 0.751 5.072 4.320 0.000 0.000 0.291 49 A C -1.905 175.676 177.584 -0.004 0.000 1.055 49 A CA -0.520 51.510 52.037 -0.013 0.000 0.651 49 A CB 0.989 19.983 19.000 -0.010 0.000 1.296 49 A HN 1.694 nan 8.150 nan 0.000 0.431 50 V N 1.769 121.709 119.914 0.044 0.000 2.482 50 V HA 0.583 4.703 4.120 0.000 0.000 0.295 50 V C -0.184 176.038 176.094 0.213 0.000 1.026 50 V CA -0.058 62.297 62.300 0.093 0.000 0.856 50 V CB 0.978 32.852 31.823 0.084 0.000 1.001 50 V HN 1.023 nan 8.190 nan 0.000 0.424 51 I N 1.846 122.538 120.570 0.203 0.000 3.522 51 I HA 1.140 5.310 4.170 0.000 0.000 0.292 51 I C 0.232 176.571 176.117 0.369 0.000 1.147 51 I CA -0.935 60.505 61.300 0.233 0.000 1.032 51 I CB 2.493 40.556 38.000 0.105 0.000 1.337 51 I HN 0.699 nan 8.210 nan 0.000 0.496 52 G N 0.347 109.340 108.800 0.320 0.000 2.466 52 G HA2 0.492 4.452 3.960 0.000 0.000 0.291 52 G HA3 0.492 4.452 3.960 0.000 0.000 0.291 52 G C -2.156 172.976 174.900 0.387 0.000 1.460 52 G CA -0.660 44.665 45.100 0.375 0.000 0.791 52 G HN 1.000 nan 8.290 nan 0.000 0.505 53 Y N -1.140 119.364 120.300 0.341 0.000 2.524 53 Y HA 0.814 5.364 4.550 0.000 0.000 0.344 53 Y C -1.265 174.861 175.900 0.377 0.000 1.012 53 Y CA -2.336 55.948 58.100 0.307 0.000 1.068 53 Y CB 1.753 40.319 38.460 0.176 0.000 1.249 53 Y HN 0.623 nan 8.280 nan 0.000 0.468 54 Y N 3.056 123.540 120.300 0.306 0.000 2.367 54 Y HA 0.258 4.808 4.550 0.000 0.000 0.342 54 Y C -0.051 175.898 175.900 0.082 0.000 0.979 54 Y CA -1.022 57.052 58.100 -0.044 0.000 1.161 54 Y CB 0.572 38.861 38.460 -0.285 0.000 1.155 54 Y HN 0.821 nan 8.280 nan 0.000 0.503 55 D N 5.387 125.563 120.400 -0.374 0.000 2.346 55 D HA -0.003 4.637 4.640 0.000 0.000 0.260 55 D C 0.303 176.295 176.300 -0.513 0.000 1.252 55 D CA 0.361 54.215 54.000 -0.243 0.000 0.895 55 D CB 1.067 41.749 40.800 -0.197 0.000 1.097 55 D HN 0.809 nan 8.370 nan 0.000 0.489 56 Q N 2.167 121.841 119.800 -0.209 0.000 2.436 56 Q HA -0.088 4.252 4.340 0.000 0.000 0.209 56 Q C 0.873 176.806 176.000 -0.111 0.000 0.965 56 Q CA 0.666 56.396 55.803 -0.120 0.000 0.910 56 Q CB 0.609 29.368 28.738 0.035 0.000 0.980 56 Q HN 0.485 nan 8.270 nan 0.000 0.491 57 E N 0.662 120.791 120.200 -0.119 0.000 2.175 57 E HA 0.015 4.365 4.350 0.000 0.000 0.195 57 E C 1.461 178.002 176.600 -0.098 0.000 0.934 57 E CA 0.627 56.980 56.400 -0.078 0.000 0.870 57 E CB 0.155 29.827 29.700 -0.046 0.000 0.838 57 E HN 0.194 nan 8.360 nan 0.000 0.474 58 K N 0.977 121.298 120.400 -0.132 0.000 2.365 58 K HA 0.007 4.327 4.320 0.000 0.000 0.199 58 K C -0.025 176.476 176.600 -0.164 0.000 1.045 58 K CA 0.259 56.473 56.287 -0.121 0.000 0.962 58 K CB 0.047 32.479 32.500 -0.113 0.000 0.759 58 K HN -0.024 nan 8.250 nan 0.000 0.469 59 K N 1.604 121.821 120.400 -0.306 0.000 3.239 59 K HA -0.199 4.121 4.320 0.000 0.000 0.270 59 K C -1.027 175.376 176.600 -0.330 0.000 1.049 59 K CA 0.925 57.002 56.287 -0.352 0.000 0.769 59 K CB -1.581 30.894 32.500 -0.042 0.000 1.305 59 K HN 0.547 nan 8.250 nan 0.000 0.469 60 E N -0.923 118.913 120.200 -0.608 0.000 2.390 60 E HA 0.311 4.662 4.350 0.000 0.000 0.280 60 E C -1.080 175.349 176.600 -0.286 0.000 0.992 60 E CA -1.158 55.097 56.400 -0.243 0.000 0.790 60 E CB 0.807 30.459 29.700 -0.080 0.000 1.248 60 E HN 0.036 nan 8.360 nan 0.000 0.447 61 Y N 0.603 120.965 120.300 0.103 0.000 2.326 61 Y HA 0.363 4.913 4.550 0.000 0.000 0.333 61 Y C 0.158 175.990 175.900 -0.114 0.000 1.240 61 Y CA -0.104 58.059 58.100 0.105 0.000 1.365 61 Y CB 1.443 40.067 38.460 0.272 0.000 1.289 61 Y HN 0.310 nan 8.280 nan 0.000 0.548 62 V N 3.834 123.701 119.914 -0.078 0.000 2.419 62 V HA 0.270 4.391 4.120 0.000 0.000 0.287 62 V C -0.578 175.375 176.094 -0.234 0.000 1.017 62 V CA -1.297 60.803 62.300 -0.334 0.000 0.844 62 V CB 1.036 32.349 31.823 -0.851 0.000 1.011 62 V HN 0.683 nan 8.190 nan 0.000 0.429 63 K N 3.582 123.915 120.400 -0.112 0.000 2.087 63 K HA 0.749 5.069 4.320 0.000 0.000 0.255 63 K C -0.643 175.950 176.600 -0.013 0.000 0.988 63 K CA -0.943 55.326 56.287 -0.030 0.000 0.915 63 K CB 2.165 34.554 32.500 -0.185 0.000 1.043 63 K HN 0.456 nan 8.250 nan 0.000 0.457 64 K N 1.483 121.909 120.400 0.043 0.000 2.443 64 K HA 0.170 4.490 4.320 0.000 0.000 0.252 64 K C -1.282 175.308 176.600 -0.017 0.000 0.933 64 K CA -0.463 55.836 56.287 0.019 0.000 0.792 64 K CB 1.885 34.417 32.500 0.054 0.000 1.185 64 K HN 0.709 nan 8.250 nan 0.000 0.425 65 E N 3.771 123.942 120.200 -0.048 0.000 2.216 65 E HA 0.396 4.746 4.350 0.000 0.000 0.279 65 E C -0.657 175.876 176.600 -0.110 0.000 0.997 65 E CA -0.563 55.800 56.400 -0.062 0.000 0.817 65 E CB 1.454 31.123 29.700 -0.052 0.000 1.096 65 E HN 0.382 nan 8.360 nan 0.000 0.393 69 P HA 0.118 nan 4.420 nan 0.000 0.265 69 P C -1.178 176.094 177.300 -0.047 0.000 1.193 69 P CA -0.032 63.022 63.100 -0.078 0.000 0.765 69 P CB 0.320 31.937 31.700 -0.139 0.000 0.823 70 L N 2.580 123.782 121.223 -0.035 0.000 2.424 70 L HA 0.352 4.693 4.340 0.000 0.000 0.258 70 L C 0.029 176.899 176.870 0.001 0.000 0.995 70 L CA -0.709 54.136 54.840 0.008 0.000 0.821 70 L CB 1.832 43.924 42.059 0.056 0.000 1.383 70 L HN 0.270 nan 8.230 nan 0.000 0.410 71 E N 2.025 122.233 120.200 0.012 0.000 2.343 71 E HA 0.347 4.697 4.350 0.000 0.000 0.269 71 E C -0.529 176.090 176.600 0.031 0.000 1.047 71 E CA -0.357 56.053 56.400 0.016 0.000 0.874 71 E CB 1.561 31.268 29.700 0.012 0.000 1.033 71 E HN 0.385 nan 8.360 nan 0.000 0.409 72 I N 4.319 124.909 120.570 0.033 0.000 2.278 72 I HA -0.017 4.153 4.170 0.000 0.000 0.296 72 I C 1.455 177.587 176.117 0.026 0.000 1.121 72 I CA -0.009 61.309 61.300 0.029 0.000 1.267 72 I CB 0.186 38.201 38.000 0.026 0.000 1.447 72 I HN 0.341 nan 8.210 nan 0.000 0.509 73 L N 3.676 124.915 121.223 0.026 0.000 2.240 73 L HA 0.052 4.392 4.340 0.000 0.000 0.211 73 L C 0.915 177.797 176.870 0.019 0.000 1.106 73 L CA 0.787 55.639 54.840 0.020 0.000 0.793 73 L CB -0.213 41.856 42.059 0.018 0.000 0.927 73 L HN 0.588 nan 8.230 nan 0.000 0.446 74 S N -0.429 115.283 115.700 0.021 0.000 2.570 74 S HA 0.494 4.964 4.470 0.000 0.000 0.286 74 S C -1.525 173.084 174.600 0.014 0.000 1.143 74 S CA -0.609 57.602 58.200 0.020 0.000 0.921 74 S CB 1.250 64.465 63.200 0.025 0.000 1.108 74 S HN 0.089 nan 8.310 nan 0.000 0.456 75 L N 3.967 125.192 121.223 0.004 0.000 2.441 75 L HA 0.839 5.179 4.340 0.000 0.000 0.270 75 L C -0.862 175.988 176.870 -0.034 0.000 0.973 75 L CA 0.106 54.936 54.840 -0.017 0.000 0.842 75 L CB 1.780 43.824 42.059 -0.025 0.000 1.239 75 L HN 0.687 nan 8.230 nan 0.000 0.406 76 S N 2.890 118.563 115.700 -0.045 0.000 2.556 76 S HA 1.010 5.480 4.470 0.000 0.000 0.271 76 S C -0.598 173.932 174.600 -0.117 0.000 1.135 76 S CA 0.271 58.428 58.200 -0.070 0.000 0.858 76 S CB 1.991 65.192 63.200 0.000 0.000 1.114 76 S HN 1.104 nan 8.310 nan 0.000 0.468 77 G N 2.327 111.043 108.800 -0.140 0.000 2.341 77 G HA2 0.466 4.426 3.960 0.000 0.000 0.299 77 G HA3 0.466 4.426 3.960 0.000 0.000 0.299 77 G C -2.020 172.849 174.900 -0.052 0.000 1.274 77 G CA -0.303 44.708 45.100 -0.148 0.000 0.853 77 G HN 1.212 nan 8.290 nan 0.000 0.493 78 N N -2.232 116.460 118.700 -0.013 0.000 2.647 78 N HA 0.696 5.437 4.740 0.000 0.000 0.266 78 N C -1.508 174.045 175.510 0.072 0.000 1.373 78 N CA -0.782 52.316 53.050 0.080 0.000 0.807 78 N CB 2.174 40.804 38.487 0.239 0.000 1.513 78 N HN 0.592 nan 8.380 nan 0.000 0.505 79 V N 0.142 120.087 119.914 0.053 0.000 2.555 79 V HA 0.870 4.991 4.120 0.000 0.000 0.302 79 V C -0.367 175.772 176.094 0.075 0.000 1.038 79 V CA -0.300 62.028 62.300 0.046 0.000 0.887 79 V CB 1.000 32.820 31.823 -0.005 0.000 0.991 79 V HN 1.086 nan 8.190 nan 0.000 0.434 83 D N 3.135 123.466 120.400 -0.114 0.000 2.723 83 D HA -0.186 4.454 4.640 0.000 0.000 0.236 83 D C -0.258 176.004 176.300 -0.064 0.000 1.138 83 D CA 1.937 55.884 54.000 -0.089 0.000 0.676 83 D CB -1.489 39.241 40.800 -0.117 0.000 1.069 83 D HN 1.126 nan 8.370 nan 0.000 0.430 84 S N -2.188 113.476 115.700 -0.061 0.000 3.533 84 S HA -0.353 4.117 4.470 0.000 0.000 0.347 84 S C 0.161 174.694 174.600 -0.112 0.000 1.101 84 S CA 1.905 60.058 58.200 -0.078 0.000 1.009 84 S CB -1.658 61.511 63.200 -0.051 0.000 0.916 84 S HN 0.966 nan 8.310 nan 0.000 0.496 85 K N -1.234 119.102 120.400 -0.106 0.000 2.551 85 K HA 0.702 5.022 4.320 0.000 0.000 0.269 85 K C -3.424 173.146 176.600 -0.051 0.000 0.949 85 K CA -2.313 53.913 56.287 -0.101 0.000 0.849 85 K CB 1.393 33.872 32.500 -0.035 0.000 1.411 85 K HN 0.005 nan 8.250 nan 0.000 0.432 86 P HA -0.055 nan 4.420 nan 0.000 0.260 86 P C -1.244 176.134 177.300 0.129 0.000 1.185 86 P CA 0.274 63.396 63.100 0.036 0.000 0.763 86 P CB 0.017 31.743 31.700 0.044 0.000 0.776 87 F N 4.870 124.820 119.950 -0.000 0.000 2.493 87 F HA 0.388 4.915 4.527 0.000 0.000 0.329 87 F C -0.688 175.143 175.800 0.051 0.000 1.126 87 F CA -0.820 57.190 58.000 0.017 0.000 0.937 87 F CB 1.032 40.040 39.000 0.014 0.000 1.146 87 F HN 0.289 nan 8.300 nan 0.000 0.442 88 C N 5.231 124.092 119.300 -0.731 0.000 2.369 88 C HA 0.324 4.784 4.460 0.000 0.000 0.358 88 C C -0.234 174.325 174.990 -0.718 0.000 1.274 88 C CA -0.389 58.310 59.018 -0.532 0.000 1.935 88 C CB -0.242 27.296 27.740 -0.336 0.000 2.431 88 C HN 0.851 nan 8.230 nan 0.000 0.545 89 H N 3.126 121.955 119.070 -0.402 0.000 2.762 89 H HA 0.655 5.211 4.556 0.000 0.000 0.310 89 H C -1.064 174.110 175.328 -0.256 0.000 1.004 89 H CA -0.574 55.307 56.048 -0.279 0.000 1.267 89 H CB 0.348 30.075 29.762 -0.058 0.000 1.437 89 H HN 0.653 nan 8.280 nan 0.000 0.498 90 I N 4.687 125.141 120.570 -0.194 0.000 2.545 90 I HA 0.251 4.421 4.170 0.000 0.000 0.292 90 I C -0.476 175.568 176.117 -0.122 0.000 1.040 90 I CA -0.656 60.515 61.300 -0.216 0.000 1.068 90 I CB 2.390 40.274 38.000 -0.194 0.000 1.251 90 I HN 0.619 nan 8.210 nan 0.000 0.424 91 H N 4.169 123.077 119.070 -0.270 0.000 2.524 91 H HA 0.754 5.310 4.556 0.000 0.000 0.353 91 H C -0.920 174.342 175.328 -0.110 0.000 1.136 91 H CA -0.929 55.010 56.048 -0.182 0.000 1.193 91 H CB 2.766 32.452 29.762 -0.127 0.000 1.558 91 H HN 0.427 nan 8.280 nan 0.000 0.515 92 V N 1.009 120.925 119.914 0.003 0.000 3.181 92 V HA 0.600 4.720 4.120 0.000 0.000 0.308 92 V C -1.267 174.844 176.094 0.028 0.000 1.214 92 V CA -1.051 61.254 62.300 0.009 0.000 1.053 92 V CB 2.451 34.267 31.823 -0.010 0.000 1.069 92 V HN 0.519 nan 8.190 nan 0.000 0.441 93 L N 2.240 123.485 121.223 0.037 0.000 2.404 93 L HA 0.700 5.041 4.340 0.000 0.000 0.272 93 L C -1.344 175.560 176.870 0.057 0.000 0.980 93 L CA -0.238 54.633 54.840 0.051 0.000 0.836 93 L CB 1.716 43.798 42.059 0.037 0.000 1.238 93 L HN 0.517 nan 8.230 nan 0.000 0.408 94 L N 2.565 123.846 121.223 0.096 0.000 2.341 94 L HA 1.035 5.375 4.340 0.000 0.000 0.267 94 L C 0.411 177.371 176.870 0.149 0.000 1.009 94 L CA -0.484 54.422 54.840 0.111 0.000 0.819 94 L CB 1.768 43.900 42.059 0.122 0.000 1.323 94 L HN 0.663 nan 8.230 nan 0.000 0.425 95 G N 1.261 110.126 108.800 0.109 0.000 2.352 95 G HA2 0.384 4.344 3.960 0.000 0.000 0.283 95 G HA3 0.384 4.344 3.960 0.000 0.000 0.283 95 G C -1.957 172.959 174.900 0.027 0.000 1.308 95 G CA -0.582 44.565 45.100 0.080 0.000 0.892 95 G HN 0.721 nan 8.290 nan 0.000 0.504 96 K N -0.430 119.967 120.400 -0.005 0.000 2.550 96 K HA 0.609 4.929 4.320 0.000 0.000 0.252 96 K C -0.390 176.193 176.600 -0.029 0.000 0.943 96 K CA -0.246 56.034 56.287 -0.012 0.000 0.806 96 K CB 2.611 35.108 32.500 -0.005 0.000 1.289 96 K HN 0.546 nan 8.250 nan 0.000 0.435 97 D N 2.099 122.484 120.400 -0.025 0.000 3.927 97 D HA -0.277 4.363 4.640 0.000 0.000 0.142 97 D C 1.123 177.397 176.300 -0.043 0.000 0.830 97 D CA 2.642 56.625 54.000 -0.028 0.000 1.091 97 D CB -1.135 39.650 40.800 -0.025 0.000 0.495 97 D HN 0.888 nan 8.370 nan 0.000 0.489 98 G N 0.870 109.641 108.800 -0.050 0.000 3.042 98 G HA2 0.052 4.012 3.960 0.000 0.000 0.212 98 G HA3 0.052 4.012 3.960 0.000 0.000 0.212 98 G C 0.354 175.189 174.900 -0.108 0.000 1.166 98 G CA 0.406 45.467 45.100 -0.065 0.000 0.767 98 G HN 0.354 nan 8.290 nan 0.000 0.546 99 E N 1.170 121.295 120.200 -0.125 0.000 1.963 99 E HA 0.401 4.751 4.350 0.000 0.000 0.274 99 E C -1.043 175.360 176.600 -0.328 0.000 1.061 99 E CA -0.237 56.026 56.400 -0.228 0.000 0.847 99 E CB 0.725 30.340 29.700 -0.141 0.000 1.083 99 E HN -0.042 nan 8.360 nan 0.000 0.402 100 V N 5.192 124.853 119.914 -0.421 0.000 2.604 100 V HA 0.414 4.534 4.120 0.000 0.000 0.305 100 V C -1.049 174.764 176.094 -0.470 0.000 1.043 100 V CA -0.774 61.322 62.300 -0.339 0.000 0.888 100 V CB 1.217 32.952 31.823 -0.146 0.000 0.995 100 V HN 0.501 nan 8.190 nan 0.000 0.429 101 Y N 1.372 121.681 120.300 0.015 0.000 2.536 101 Y HA 0.898 5.448 4.550 0.000 0.000 0.347 101 Y C 0.569 176.484 175.900 0.024 0.000 1.000 101 Y CA -0.711 57.404 58.100 0.025 0.000 1.051 101 Y CB 2.657 41.136 38.460 0.031 0.000 1.259 101 Y HN 0.815 nan 8.280 nan 0.000 0.468 102 G N -0.634 108.283 108.800 0.194 0.000 2.698 102 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 102 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 102 G C -0.840 174.113 174.900 0.088 0.000 1.437 102 G CA -0.245 44.920 45.100 0.108 0.000 0.852 102 G HN 1.101 nan 8.290 nan 0.000 0.499 103 G N -1.084 107.719 108.800 0.006 0.000 2.345 103 G HA2 0.427 4.387 3.960 0.000 0.000 0.285 103 G HA3 0.427 4.387 3.960 0.000 0.000 0.285 103 G C -1.352 173.378 174.900 -0.284 0.000 1.297 103 G CA -0.612 44.450 45.100 -0.063 0.000 0.875 103 G HN 1.166 nan 8.290 nan 0.000 0.506 104 H N -0.412 118.416 119.070 -0.404 0.000 2.803 104 H HA 0.543 5.099 4.556 0.000 0.000 0.330 104 H C 0.091 175.137 175.328 -0.471 0.000 1.057 104 H CA -0.177 55.571 56.048 -0.501 0.000 1.458 104 H CB 1.056 30.570 29.762 -0.415 0.000 1.470 104 H HN 0.559 nan 8.280 nan 0.000 0.560 105 L N 5.773 126.638 121.223 -0.596 0.000 2.276 105 L HA 0.179 4.519 4.340 0.000 0.000 0.286 105 L C -0.810 175.786 176.870 -0.458 0.000 1.061 105 L CA 0.321 54.936 54.840 -0.376 0.000 0.807 105 L CB 0.139 42.056 42.059 -0.237 0.000 1.177 105 L HN 0.740 nan 8.230 nan 0.000 0.429 106 F N 1.423 121.360 119.950 -0.022 0.000 2.490 106 F HA 0.317 4.844 4.527 0.000 0.000 0.280 106 F C 1.010 176.792 175.800 -0.031 0.000 1.030 106 F CA 0.571 58.566 58.000 -0.008 0.000 1.367 106 F CB -0.013 38.982 39.000 -0.009 0.000 1.131 106 F HN 0.603 nan 8.300 nan 0.000 0.632 107 S N -0.529 115.262 115.700 0.152 0.000 2.565 107 S HA 0.849 5.319 4.470 0.000 0.000 0.269 107 S C -1.192 173.425 174.600 0.027 0.000 1.153 107 S CA -0.414 57.824 58.200 0.063 0.000 0.835 107 S CB 1.768 65.004 63.200 0.060 0.000 1.122 107 S HN 0.466 nan 8.310 nan 0.000 0.462 108 A N 0.934 123.754 122.820 0.001 0.000 2.513 108 A HA 0.692 5.012 4.320 0.000 0.000 0.296 108 A C -0.990 176.578 177.584 -0.025 0.000 1.052 108 A CA -0.537 51.493 52.037 -0.012 0.000 0.714 108 A CB 1.359 20.351 19.000 -0.014 0.000 1.279 108 A HN 0.920 nan 8.150 nan 0.000 0.397 109 E N 2.020 122.198 120.200 -0.036 0.000 2.229 109 E HA 0.462 4.812 4.350 0.000 0.000 0.283 109 E C -0.613 175.944 176.600 -0.072 0.000 1.030 109 E CA -0.365 55.996 56.400 -0.065 0.000 0.836 109 E CB 0.928 30.581 29.700 -0.078 0.000 1.068 109 E HN 0.466 nan 8.360 nan 0.000 0.401 110 V N 6.060 125.919 119.914 -0.092 0.000 2.614 110 V HA -0.005 4.115 4.120 0.000 0.000 0.291 110 V C 0.453 176.468 176.094 -0.131 0.000 1.049 110 V CA 0.252 62.510 62.300 -0.070 0.000 1.038 110 V CB 0.921 32.709 31.823 -0.057 0.000 0.980 110 V HN 0.759 nan 8.190 nan 0.000 0.481 111 F N 3.479 123.350 119.950 -0.132 0.000 2.479 111 F HA 0.678 5.205 4.527 0.001 0.000 0.280 111 F C 0.812 176.673 175.800 0.101 0.000 0.982 111 F CA 0.563 58.523 58.000 -0.065 0.000 1.276 111 F CB 0.293 39.295 39.000 0.003 0.000 1.137 111 F HN 0.493 nan 8.300 nan 0.000 0.660 112 A N -0.065 122.823 122.820 0.113 0.000 2.456 112 A HA 0.585 4.905 4.320 0.000 0.000 0.288 112 A C -1.779 175.847 177.584 0.069 0.000 1.042 112 A CA -0.509 51.546 52.037 0.029 0.000 0.738 112 A CB 0.463 19.493 19.000 0.050 0.000 1.266 112 A HN 0.311 nan 8.150 nan 0.000 0.407 113 C N 2.391 121.705 119.300 0.022 0.000 2.481 113 C HA 0.736 5.196 4.460 0.000 0.000 0.324 113 C C -0.881 174.106 174.990 -0.005 0.000 1.170 113 C CA -0.248 58.778 59.018 0.014 0.000 1.361 113 C CB 0.950 28.690 27.740 0.000 0.000 1.977 113 C HN 0.863 nan 8.230 nan 0.000 0.459 114 E N 4.219 124.420 120.200 0.002 0.000 2.155 114 E HA 0.538 4.888 4.350 0.000 0.000 0.264 114 E C -0.995 175.607 176.600 0.004 0.000 0.886 114 E CA -0.453 55.946 56.400 -0.002 0.000 0.752 114 E CB 1.924 31.628 29.700 0.007 0.000 1.133 114 E HN 0.524 nan 8.360 nan 0.000 0.414 115 V N 3.394 123.301 119.914 -0.012 0.000 2.513 115 V HA 0.374 4.494 4.120 0.000 0.000 0.299 115 V C -0.693 175.441 176.094 0.067 0.000 1.035 115 V CA -0.906 61.390 62.300 -0.007 0.000 0.889 115 V CB 1.133 32.907 31.823 -0.082 0.000 0.988 115 V HN 0.548 nan 8.190 nan 0.000 0.440 116 F N 5.053 124.959 119.950 -0.073 0.000 2.411 116 F HA 0.736 5.264 4.527 0.000 0.000 0.352 116 F C -0.493 175.286 175.800 -0.035 0.000 1.123 116 F CA -0.973 57.002 58.000 -0.042 0.000 1.044 116 F CB 1.462 40.441 39.000 -0.035 0.000 1.135 116 F HN 0.239 nan 8.300 nan 0.000 0.461 117 V N 7.847 127.458 119.914 -0.504 0.000 2.409 117 V HA 0.375 4.496 4.120 0.000 0.000 0.291 117 V C -0.929 174.817 176.094 -0.580 0.000 1.020 117 V CA -0.748 61.306 62.300 -0.410 0.000 0.848 117 V CB 1.492 33.300 31.823 -0.025 0.000 0.990 117 V HN 0.647 nan 8.190 nan 0.000 0.430 118 L N 9.231 130.127 121.223 -0.545 0.000 2.335 118 L HA 0.595 4.935 4.340 0.000 0.000 0.268 118 L C -2.236 174.562 176.870 -0.119 0.000 1.037 118 L CA -1.787 52.844 54.840 -0.347 0.000 0.895 118 L CB 1.448 43.353 42.059 -0.257 0.000 1.266 118 L HN 0.394 nan 8.230 nan 0.000 0.439 119 P HA 0.089 nan 4.420 nan 0.000 0.269 119 P C -1.074 176.180 177.300 -0.076 0.000 1.209 119 P CA 0.031 63.124 63.100 -0.013 0.000 0.776 119 P CB 0.951 32.711 31.700 0.100 0.000 0.876 120 L N 1.837 122.958 121.223 -0.170 0.000 2.319 120 L HA 0.295 4.635 4.340 0.000 0.000 0.281 120 L C 0.749 177.591 176.870 -0.046 0.000 1.005 120 L CA -0.622 54.068 54.840 -0.250 0.000 0.828 120 L CB 1.756 43.308 42.059 -0.845 0.000 1.227 120 L HN 0.332 nan 8.230 nan 0.000 0.415 121 S N 2.480 118.256 115.700 0.127 0.000 2.416 121 S HA 0.810 5.281 4.470 0.000 0.000 0.287 121 S C 0.104 174.903 174.600 0.331 0.000 1.139 121 S CA 0.246 58.553 58.200 0.179 0.000 1.058 121 S CB 0.331 63.587 63.200 0.095 0.000 0.967 121 S HN 0.905 nan 8.310 nan 0.000 0.495 122 G N 3.501 112.504 108.800 0.338 0.000 2.333 122 G HA2 0.205 4.165 3.960 0.000 0.000 0.288 122 G HA3 0.205 4.165 3.960 0.000 0.000 0.288 122 G C -1.857 173.128 174.900 0.141 0.000 1.286 122 G CA -0.873 44.320 45.100 0.154 0.000 0.865 122 G HN 0.483 nan 8.290 nan 0.000 0.506 123 E N 0.676 120.850 120.200 -0.042 0.000 2.265 123 E HA 0.473 4.823 4.350 0.000 0.000 0.272 123 E C 0.744 177.438 176.600 0.156 0.000 1.067 123 E CA 0.294 56.721 56.400 0.045 0.000 0.900 123 E CB 1.078 30.780 29.700 0.003 0.000 1.017 123 E HN 0.896 nan 8.360 nan 0.000 0.431 124 A N 6.537 129.473 122.820 0.193 0.000 2.450 124 A HA 0.303 4.623 4.320 0.000 0.000 0.255 124 A C -1.898 175.640 177.584 -0.076 0.000 1.096 124 A CA -1.140 50.976 52.037 0.132 0.000 0.778 124 A CB -0.146 18.930 19.000 0.128 0.000 1.031 124 A HN 0.333 nan 8.150 nan 0.000 0.494 125 P HA 0.214 nan 4.420 nan 0.000 0.275 125 P C -0.695 176.421 177.300 -0.307 0.000 1.227 125 P CA 0.035 62.660 63.100 -0.793 0.000 0.781 125 P CB 0.866 31.229 31.700 -2.228 0.000 0.906 126 E N 2.247 122.429 120.200 -0.031 0.000 2.191 126 E HA 0.355 4.705 4.350 0.000 0.000 0.274 126 E C -0.156 176.611 176.600 0.277 0.000 0.948 126 E CA -0.831 55.639 56.400 0.118 0.000 0.802 126 E CB 1.704 31.465 29.700 0.101 0.000 1.137 126 E HN 0.302 nan 8.360 nan 0.000 0.397 127 R N 1.294 121.954 120.500 0.266 0.000 2.221 127 R HA 0.543 4.884 4.340 0.000 0.000 0.327 127 R C -0.720 175.743 176.300 0.270 0.000 1.033 127 R CA -0.274 55.992 56.100 0.276 0.000 0.887 127 R CB 1.260 31.663 30.300 0.172 0.000 1.057 127 R HN 0.456 nan 8.270 nan 0.000 0.455 128 A N 3.172 126.159 122.820 0.278 0.000 2.454 128 A HA 0.425 4.745 4.320 0.000 0.000 0.302 128 A C -1.005 176.658 177.584 0.132 0.000 1.079 128 A CA -0.751 51.453 52.037 0.279 0.000 0.731 128 A CB 0.856 19.965 19.000 0.182 0.000 1.299 128 A HN 0.685 nan 8.150 nan 0.000 0.413 129 F N 1.345 121.185 119.950 -0.182 0.000 2.608 129 F HA 0.277 4.804 4.527 0.000 0.000 0.380 129 F C 0.249 175.877 175.800 -0.287 0.000 1.083 129 F CA 0.912 58.542 58.000 -0.616 0.000 1.266 129 F CB 0.410 39.070 39.000 -0.566 0.000 1.076 129 F HN 0.621 nan 8.300 nan 0.000 0.574 130 D N 4.247 124.026 120.400 -1.036 0.000 2.408 130 D HA 0.159 4.799 4.640 0.000 0.000 0.243 130 D C 0.650 176.398 176.300 -0.920 0.000 1.075 130 D CA -0.403 53.199 54.000 -0.664 0.000 0.832 130 D CB 1.430 41.983 40.800 -0.411 0.000 1.162 130 D HN 0.609 nan 8.370 nan 0.000 0.515 131 E N 2.602 122.531 120.200 -0.452 0.000 2.077 131 E HA -0.259 4.091 4.350 0.000 0.000 0.193 131 E C 1.556 178.048 176.600 -0.181 0.000 0.989 131 E CA 1.601 57.874 56.400 -0.212 0.000 0.800 131 E CB 0.055 29.756 29.700 0.002 0.000 0.746 131 E HN 0.681 nan 8.360 nan 0.000 0.452 132 Q N -0.817 118.889 119.800 -0.157 0.000 2.077 132 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 132 Q C 1.873 177.814 176.000 -0.098 0.000 0.989 132 Q CA 2.642 58.386 55.803 -0.098 0.000 0.853 132 Q CB -0.156 28.536 28.738 -0.077 0.000 0.907 132 Q HN 0.535 nan 8.270 nan 0.000 0.418 133 T N -5.432 109.025 114.554 -0.162 0.000 3.015 133 T HA 0.296 4.646 4.350 0.000 0.000 0.250 133 T C 1.259 175.915 174.700 -0.074 0.000 1.057 133 T CA 0.578 62.622 62.100 -0.094 0.000 1.066 133 T CB 0.694 69.486 68.868 -0.126 0.000 0.959 133 T HN 0.500 nan 8.240 nan 0.000 0.488 134 G N 0.969 109.579 108.800 -0.318 0.000 2.143 134 G HA2 -0.164 3.797 3.960 0.000 0.000 0.249 134 G HA3 -0.164 3.797 3.960 0.000 0.000 0.249 134 G C -0.246 174.483 174.900 -0.285 0.000 0.981 134 G CA 0.266 45.206 45.100 -0.266 0.000 0.665 134 G HN 0.598 nan 8.290 nan 0.000 0.528 135 L N -0.704 120.241 121.223 -0.463 0.000 2.376 135 L HA 0.870 5.210 4.340 0.000 0.000 0.267 135 L C -0.063 176.533 176.870 -0.457 0.000 1.035 135 L CA -1.396 53.217 54.840 -0.379 0.000 0.800 135 L CB 0.920 42.736 42.059 -0.404 0.000 1.290 135 L HN 0.007 nan 8.230 nan 0.000 0.462 136 F N 2.835 122.676 119.950 -0.181 0.000 2.309 136 F HA 0.428 4.955 4.527 0.000 0.000 0.366 136 F C -0.073 175.628 175.800 -0.166 0.000 1.104 136 F CA -0.230 57.697 58.000 -0.120 0.000 1.179 136 F CB 0.220 39.170 39.000 -0.084 0.000 1.437 136 F HN 0.071 nan 8.300 nan 0.000 0.528 137 L N 1.397 122.577 121.223 -0.071 0.000 2.358 137 L HA 0.421 4.761 4.340 0.000 0.000 0.268 137 L C -0.251 176.665 176.870 0.076 0.000 1.032 137 L CA -1.193 53.577 54.840 -0.117 0.000 0.805 137 L CB 0.870 42.850 42.059 -0.132 0.000 1.253 137 L HN 0.345 nan 8.230 nan 0.000 0.452 138 W N 1.524 122.875 121.300 0.085 0.000 2.251 138 W HA 0.065 4.725 4.660 0.000 0.000 0.327 138 W C 0.636 177.273 176.519 0.197 0.000 1.361 138 W CA -0.371 57.033 57.345 0.098 0.000 1.234 138 W CB 0.137 29.601 29.460 0.006 0.000 1.212 138 W HN 0.390 nan 8.180 nan 0.000 0.557 139 L N 1.559 123.039 121.223 0.427 0.000 2.356 139 L HA 0.181 4.522 4.340 0.000 0.000 0.193 139 L C 0.656 177.747 176.870 0.369 0.000 1.087 139 L CA 1.684 56.713 54.840 0.315 0.000 0.817 139 L CB -0.148 42.037 42.059 0.210 0.000 1.035 139 L HN 0.584 nan 8.230 nan 0.000 0.482 140 E N 0.000 120.435 120.200 0.392 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.656 56.400 0.426 0.000 0.976 140 E CB 0.000 29.809 29.700 0.181 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440