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 2zho_1_A DATA FIRST_RESID 4 DATA SEQUENCE DKAVTGVALD LDHAQIGLIG IPDQPGIAAK VFQALAERGI AVDMIIQGVP DATA SEQUENCE XXXPSRQQMA FTVKKDFAQE ALEALEPVLA EIGGEAILRP DIAKVSIVGV DATA SEQUENCE GLASTPEVPA KMFQAVASTG ANIEMIATSE VRISVIIPAE YAEAALRAVH DATA SEQUENCE QAFE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.312 176.300 0.020 0.000 2.045 4 D CA 0.000 54.008 54.000 0.014 0.000 0.868 4 D CB 0.000 40.810 40.800 0.017 0.000 0.688 5 K N -0.785 119.622 120.400 0.013 0.000 2.208 5 K HA 1.030 5.349 4.320 -0.001 0.000 0.247 5 K C 0.657 177.251 176.600 -0.011 0.000 0.953 5 K CA 0.186 56.479 56.287 0.011 0.000 0.837 5 K CB 1.895 34.401 32.500 0.010 0.000 1.131 5 K HN 1.557 nan 8.250 nan 0.000 0.431 6 A N -0.167 122.633 122.820 -0.034 0.000 1.626 6 A HA 0.331 4.650 4.320 -0.001 0.000 0.201 6 A C -0.354 177.157 177.584 -0.122 0.000 1.920 6 A CA 0.698 52.695 52.037 -0.067 0.000 1.499 6 A CB 0.002 18.964 19.000 -0.064 0.000 1.498 6 A HN 0.722 nan 8.150 nan 0.000 0.333 7 V N 3.425 123.220 119.914 -0.198 0.000 2.339 7 V HA 0.333 4.452 4.120 -0.001 0.000 0.261 7 V C 1.042 177.015 176.094 -0.202 0.000 1.058 7 V CA 0.870 62.973 62.300 -0.329 0.000 0.897 7 V CB 0.264 31.584 31.823 -0.837 0.000 1.052 7 V HN 0.594 nan 8.190 nan 0.000 0.480 8 T N 0.328 114.805 114.554 -0.129 0.000 3.214 8 T HA 0.578 4.928 4.350 -0.001 0.000 0.264 8 T C 0.519 175.189 174.700 -0.051 0.000 1.012 8 T CA 0.197 62.257 62.100 -0.066 0.000 0.901 8 T CB 0.325 69.165 68.868 -0.046 0.000 1.070 8 T HN 0.900 nan 8.240 nan 0.000 0.561 9 G N 0.003 108.763 108.800 -0.067 0.000 2.466 9 G HA2 0.521 4.480 3.960 -0.001 0.000 0.291 9 G HA3 0.521 4.480 3.960 -0.001 0.000 0.291 9 G C -1.980 172.911 174.900 -0.014 0.000 1.460 9 G CA -0.564 44.521 45.100 -0.026 0.000 0.791 9 G HN 0.302 nan 8.290 nan 0.000 0.505 10 V N -0.605 119.331 119.914 0.036 0.000 3.130 10 V HA 0.967 5.086 4.120 -0.001 0.000 0.310 10 V C 0.234 176.364 176.094 0.059 0.000 1.158 10 V CA -0.246 62.092 62.300 0.063 0.000 1.029 10 V CB 1.685 33.590 31.823 0.137 0.000 1.057 10 V HN 1.861 nan 8.190 nan 0.000 0.436 11 A N 2.186 125.042 122.820 0.060 0.000 2.515 11 A HA 0.930 5.250 4.320 -0.001 0.000 0.296 11 A C -1.866 175.758 177.584 0.068 0.000 1.094 11 A CA -0.596 51.476 52.037 0.058 0.000 0.718 11 A CB 2.045 21.074 19.000 0.048 0.000 1.307 11 A HN 0.684 nan 8.150 nan 0.000 0.408 12 L N 2.143 123.406 121.223 0.067 0.000 2.406 12 L HA 0.511 4.850 4.340 -0.001 0.000 0.270 12 L C -1.699 175.215 176.870 0.074 0.000 0.982 12 L CA -0.085 54.797 54.840 0.070 0.000 0.843 12 L CB 1.114 43.212 42.059 0.066 0.000 1.225 12 L HN 0.953 nan 8.230 nan 0.000 0.412 13 D N 4.563 125.016 120.400 0.088 0.000 2.505 13 D HA 0.570 5.209 4.640 -0.001 0.000 0.249 13 D C -0.092 176.279 176.300 0.118 0.000 1.082 13 D CA -0.303 53.767 54.000 0.117 0.000 0.839 13 D CB 1.306 42.207 40.800 0.168 0.000 1.317 13 D HN 0.485 nan 8.370 nan 0.000 0.497 14 L N 1.045 122.327 121.223 0.099 0.000 3.320 14 L HA 0.577 4.917 4.340 -0.001 0.000 0.331 14 L C 0.040 176.935 176.870 0.042 0.000 1.306 14 L CA -0.482 54.407 54.840 0.080 0.000 0.892 14 L CB 0.830 42.922 42.059 0.055 0.000 1.337 14 L HN 0.159 nan 8.230 nan 0.000 0.604 15 D N -0.094 120.317 120.400 0.019 0.000 2.368 15 D HA 0.132 4.771 4.640 -0.001 0.000 0.218 15 D C -0.196 175.955 176.300 -0.249 0.000 1.112 15 D CA 0.246 54.178 54.000 -0.113 0.000 0.834 15 D CB 0.187 40.895 40.800 -0.153 0.000 0.953 15 D HN 0.589 nan 8.370 nan 0.000 0.505 16 H N -0.800 118.296 119.070 0.044 0.000 2.622 16 H HA 0.746 5.301 4.556 -0.001 0.000 0.363 16 H C -0.637 174.713 175.328 0.036 0.000 1.151 16 H CA -0.787 55.291 56.048 0.051 0.000 1.184 16 H CB 2.116 31.912 29.762 0.057 0.000 1.643 16 H HN -0.022 nan 8.280 nan 0.000 0.531 17 A N 2.335 125.251 122.820 0.161 0.000 2.371 17 A HA 0.344 4.663 4.320 -0.001 0.000 0.311 17 A C -0.969 176.644 177.584 0.048 0.000 1.068 17 A CA -0.798 51.286 52.037 0.078 0.000 0.744 17 A CB 1.579 20.603 19.000 0.040 0.000 1.239 17 A HN 0.656 nan 8.150 nan 0.000 0.435 18 Q N 1.963 121.762 119.800 -0.001 0.000 2.296 18 Q HA 0.479 4.818 4.340 -0.001 0.000 0.257 18 Q C -1.522 174.384 176.000 -0.157 0.000 0.942 18 Q CA -0.396 55.367 55.803 -0.066 0.000 0.939 18 Q CB 0.667 29.378 28.738 -0.045 0.000 1.198 18 Q HN 0.595 nan 8.270 nan 0.000 0.429 19 I N 3.565 123.933 120.570 -0.337 0.000 2.312 19 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 19 I C 0.725 176.574 176.117 -0.446 0.000 1.008 19 I CA -0.042 60.992 61.300 -0.444 0.000 1.226 19 I CB 1.540 39.126 38.000 -0.689 0.000 1.371 19 I HN 0.613 nan 8.210 nan 0.000 0.468 20 G N 5.478 114.134 108.800 -0.239 0.000 2.562 20 G HA2 0.541 4.500 3.960 -0.001 0.000 0.275 20 G HA3 0.541 4.500 3.960 -0.001 0.000 0.275 20 G C -0.811 174.014 174.900 -0.126 0.000 1.196 20 G CA -0.201 44.807 45.100 -0.154 0.000 0.908 20 G HN 0.429 nan 8.290 nan 0.000 0.524 21 L N 0.748 121.940 121.223 -0.052 0.000 2.420 21 L HA 0.376 4.716 4.340 -0.001 0.000 0.260 21 L C -0.694 176.183 176.870 0.012 0.000 1.508 21 L CA -0.473 54.364 54.840 -0.005 0.000 0.835 21 L CB 0.747 42.837 42.059 0.050 0.000 1.018 21 L HN 0.347 nan 8.230 nan 0.000 0.520 22 I N 1.286 121.856 120.570 0.000 0.000 2.519 22 I HA 0.626 4.795 4.170 -0.001 0.000 0.287 22 I C 1.469 177.592 176.117 0.010 0.000 1.047 22 I CA 0.566 61.869 61.300 0.004 0.000 1.381 22 I CB 1.062 39.060 38.000 -0.003 0.000 1.417 22 I HN 0.596 nan 8.210 nan 0.000 0.540 23 G N 4.499 113.306 108.800 0.013 0.000 2.194 23 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.236 23 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.236 23 G C 0.319 175.230 174.900 0.018 0.000 0.987 23 G CA -0.010 45.097 45.100 0.013 0.000 0.635 23 G HN 0.795 nan 8.290 nan 0.000 0.520 24 I N -0.047 120.538 120.570 0.025 0.000 2.938 24 I HA 0.567 4.736 4.170 -0.001 0.000 0.285 24 I C -1.751 174.381 176.117 0.026 0.000 1.182 24 I CA -2.137 59.181 61.300 0.031 0.000 1.388 24 I CB 0.448 38.475 38.000 0.045 0.000 1.390 24 I HN -0.021 nan 8.210 nan 0.000 0.600 25 P HA 0.146 nan 4.420 nan 0.000 0.282 25 P C -1.009 176.303 177.300 0.021 0.000 1.249 25 P CA -0.168 62.944 63.100 0.020 0.000 0.806 25 P CB 0.881 32.592 31.700 0.018 0.000 0.984 26 D N 1.756 122.165 120.400 0.016 0.000 2.994 26 D HA 0.064 4.703 4.640 -0.001 0.000 0.240 26 D C -0.082 176.225 176.300 0.011 0.000 1.195 26 D CA 0.216 54.225 54.000 0.015 0.000 0.957 26 D CB -0.149 40.658 40.800 0.012 0.000 1.105 26 D HN 0.138 nan 8.370 nan 0.000 0.477 27 Q N 0.595 120.403 119.800 0.013 0.000 2.241 27 Q HA 0.463 4.802 4.340 -0.001 0.000 0.262 27 Q C -2.129 173.875 176.000 0.007 0.000 1.014 27 Q CA -1.944 53.865 55.803 0.009 0.000 0.885 27 Q CB 0.604 29.348 28.738 0.011 0.000 1.311 27 Q HN 0.152 nan 8.270 nan 0.000 0.461 28 P HA 0.016 nan 4.420 nan 0.000 0.269 28 P C 0.398 177.698 177.300 0.001 0.000 1.217 28 P CA 0.661 63.759 63.100 -0.002 0.000 0.783 28 P CB 0.193 31.891 31.700 -0.004 0.000 0.898 29 G N 1.461 110.258 108.800 -0.005 0.000 2.233 29 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.270 29 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.270 29 G C 0.859 175.768 174.900 0.015 0.000 1.011 29 G CA 0.063 45.162 45.100 -0.001 0.000 0.762 29 G HN 0.442 nan 8.290 nan 0.000 0.511 30 I N 0.252 120.835 120.570 0.022 0.000 2.333 30 I HA -0.038 4.131 4.170 -0.001 0.000 0.246 30 I C 3.037 179.194 176.117 0.067 0.000 1.106 30 I CA 1.782 63.107 61.300 0.042 0.000 1.411 30 I CB -1.420 36.606 38.000 0.043 0.000 1.082 30 I HN 0.363 nan 8.210 nan 0.000 0.420 31 A N 0.921 123.773 122.820 0.055 0.000 1.930 31 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 31 A C 2.576 180.222 177.584 0.103 0.000 1.175 31 A CA 1.663 53.752 52.037 0.086 0.000 0.627 31 A CB -0.632 18.351 19.000 -0.029 0.000 0.815 31 A HN 0.386 nan 8.150 nan 0.000 0.443 32 A N 0.271 123.108 122.820 0.028 0.000 1.883 32 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 32 A C 2.112 179.741 177.584 0.076 0.000 1.186 32 A CA 1.908 53.962 52.037 0.029 0.000 0.624 32 A CB -0.490 18.510 19.000 -0.001 0.000 0.822 32 A HN 0.558 nan 8.150 nan 0.000 0.444 33 K N -0.430 120.009 120.400 0.065 0.000 2.009 33 K HA -0.111 4.208 4.320 -0.001 0.000 0.210 33 K C 1.914 178.558 176.600 0.073 0.000 1.049 33 K CA 1.553 57.875 56.287 0.060 0.000 0.929 33 K CB -0.627 31.903 32.500 0.049 0.000 0.714 33 K HN 0.306 nan 8.250 nan 0.000 0.440 34 V N 1.000 120.976 119.914 0.104 0.000 2.250 34 V HA -0.266 3.854 4.120 -0.001 0.000 0.250 34 V C 2.107 178.179 176.094 -0.037 0.000 1.060 34 V CA 1.941 64.277 62.300 0.060 0.000 1.030 34 V CB -0.579 31.309 31.823 0.108 0.000 0.643 34 V HN 0.174 nan 8.190 nan 0.000 0.445 35 F N -0.374 119.501 119.950 -0.126 0.000 2.456 35 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 35 F C 2.411 178.156 175.800 -0.092 0.000 1.104 35 F CA 1.287 59.200 58.000 -0.144 0.000 1.435 35 F CB -0.395 38.522 39.000 -0.138 0.000 1.078 35 F HN 0.144 nan 8.300 nan 0.000 0.546 36 Q N 0.676 120.535 119.800 0.099 0.000 2.049 36 Q HA -0.013 4.326 4.340 -0.001 0.000 0.198 36 Q C 2.156 178.161 176.000 0.009 0.000 0.971 36 Q CA 1.798 57.628 55.803 0.045 0.000 0.833 36 Q CB -0.391 28.370 28.738 0.038 0.000 0.896 36 Q HN 0.246 nan 8.270 nan 0.000 0.434 37 A N -0.453 122.367 122.820 0.001 0.000 2.119 37 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 37 A C 1.698 179.259 177.584 -0.038 0.000 1.152 37 A CA 0.553 52.584 52.037 -0.010 0.000 0.708 37 A CB -0.304 18.699 19.000 0.005 0.000 0.805 37 A HN 0.420 nan 8.150 nan 0.000 0.460 38 L N -1.533 119.638 121.223 -0.087 0.000 2.554 38 L HA 0.266 4.605 4.340 -0.001 0.000 0.226 38 L C 2.142 178.938 176.870 -0.124 0.000 1.137 38 L CA 1.241 55.989 54.840 -0.154 0.000 0.863 38 L CB -0.099 41.739 42.059 -0.368 0.000 0.985 38 L HN 0.315 nan 8.230 nan 0.000 0.451 39 A N -2.010 120.768 122.820 -0.069 0.000 2.055 39 A HA 0.073 4.392 4.320 -0.001 0.000 0.205 39 A C 2.089 179.649 177.584 -0.039 0.000 1.235 39 A CA 0.097 52.105 52.037 -0.049 0.000 0.822 39 A CB -0.240 18.753 19.000 -0.012 0.000 0.903 39 A HN 0.256 nan 8.150 nan 0.000 0.473 40 E N 0.410 120.594 120.200 -0.027 0.000 2.209 40 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 40 E C 0.168 176.755 176.600 -0.022 0.000 0.993 40 E CA 0.674 57.063 56.400 -0.018 0.000 0.819 40 E CB 0.027 29.723 29.700 -0.008 0.000 0.745 40 E HN 0.447 nan 8.360 nan 0.000 0.477 41 R N -0.991 119.489 120.500 -0.034 0.000 2.295 41 R HA 0.291 4.631 4.340 -0.001 0.000 0.324 41 R C 0.199 176.441 176.300 -0.097 0.000 0.968 41 R CA -0.002 56.070 56.100 -0.047 0.000 0.837 41 R CB 1.679 31.964 30.300 -0.025 0.000 1.133 41 R HN -0.046 nan 8.270 nan 0.000 0.450 42 G N 5.393 114.122 108.800 -0.119 0.000 2.819 42 G HA2 0.056 4.015 3.960 -0.001 0.000 0.272 42 G HA3 0.056 4.015 3.960 -0.001 0.000 0.272 42 G C 0.048 174.785 174.900 -0.272 0.000 0.701 42 G CA -0.089 44.916 45.100 -0.157 0.000 2.095 42 G HN 0.378 nan 8.290 nan 0.000 0.577 43 I N 1.580 121.999 120.570 -0.251 0.000 2.307 43 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 43 I C 0.729 176.721 176.117 -0.209 0.000 1.021 43 I CA -1.538 59.580 61.300 -0.304 0.000 1.224 43 I CB 0.513 38.388 38.000 -0.208 0.000 1.376 43 I HN 0.248 nan 8.210 nan 0.000 0.470 44 A N 6.405 129.121 122.820 -0.173 0.000 2.322 44 A HA 0.575 4.894 4.320 -0.001 0.000 0.269 44 A C -0.025 177.533 177.584 -0.043 0.000 1.094 44 A CA -0.404 51.584 52.037 -0.083 0.000 0.807 44 A CB 1.157 20.138 19.000 -0.032 0.000 1.047 44 A HN 0.678 nan 8.150 nan 0.000 0.487 45 V N 0.687 120.578 119.914 -0.038 0.000 2.667 45 V HA 0.569 4.689 4.120 -0.001 0.000 0.308 45 V C 0.216 176.356 176.094 0.077 0.000 1.048 45 V CA 0.098 62.408 62.300 0.015 0.000 0.928 45 V CB 1.818 33.555 31.823 -0.142 0.000 1.004 45 V HN 1.033 nan 8.190 nan 0.000 0.444 46 D N 3.844 124.290 120.400 0.076 0.000 2.490 46 D HA 0.266 4.905 4.640 -0.001 0.000 0.244 46 D C 0.468 176.778 176.300 0.016 0.000 0.979 46 D CA 0.833 54.839 54.000 0.011 0.000 0.924 46 D CB 0.380 41.089 40.800 -0.151 0.000 1.075 46 D HN 0.593 nan 8.370 nan 0.000 0.488 47 M N 0.374 119.997 119.600 0.038 0.000 2.572 47 M HA 0.448 4.927 4.480 -0.001 0.000 0.299 47 M C -1.640 174.739 176.300 0.131 0.000 1.205 47 M CA -1.097 54.237 55.300 0.056 0.000 0.876 47 M CB 3.137 35.742 32.600 0.009 0.000 1.728 47 M HN -0.048 nan 8.290 nan 0.000 0.458 48 I N 2.087 122.731 120.570 0.124 0.000 2.752 48 I HA 0.652 4.821 4.170 -0.001 0.000 0.295 48 I C -2.015 174.171 176.117 0.115 0.000 1.219 48 I CA -0.379 61.026 61.300 0.174 0.000 1.030 48 I CB 2.121 40.249 38.000 0.213 0.000 1.259 48 I HN 0.716 nan 8.210 nan 0.000 0.423 49 I N 5.636 126.281 120.570 0.125 0.000 2.802 49 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 49 I C -0.954 175.213 176.117 0.083 0.000 1.176 49 I CA -0.341 61.005 61.300 0.075 0.000 1.025 49 I CB 2.048 40.074 38.000 0.043 0.000 1.243 49 I HN 0.568 nan 8.210 nan 0.000 0.424 50 Q N 2.169 122.001 119.800 0.053 0.000 2.668 50 Q HA 0.472 4.812 4.340 -0.001 0.000 0.298 50 Q C 0.203 176.221 176.000 0.029 0.000 1.071 50 Q CA -0.687 55.146 55.803 0.049 0.000 0.789 50 Q CB 2.095 30.858 28.738 0.041 0.000 1.497 50 Q HN 0.798 nan 8.270 nan 0.000 0.460 51 G N 0.080 108.896 108.800 0.026 0.000 2.792 51 G HA2 0.278 4.237 3.960 -0.001 0.000 0.147 51 G HA3 0.278 4.237 3.960 -0.001 0.000 0.147 51 G C -0.321 174.584 174.900 0.009 0.000 1.838 51 G CA 0.300 45.409 45.100 0.015 0.000 0.980 51 G HN 0.322 nan 8.290 nan 0.000 0.436 52 V N -0.934 118.984 119.914 0.007 0.000 3.279 52 V HA 0.483 4.602 4.120 -0.001 0.000 0.296 52 V C -1.976 174.120 176.094 0.004 0.000 1.470 52 V CA -0.847 61.455 62.300 0.004 0.000 1.065 52 V CB 1.136 32.959 31.823 0.000 0.000 1.124 52 V HN 0.806 nan 8.190 nan 0.000 0.461 58 S N 1.014 116.717 115.700 0.005 0.000 2.310 58 S HA 0.308 4.777 4.470 -0.001 0.000 0.205 58 S C 1.137 175.742 174.600 0.008 0.000 1.020 58 S CA 0.991 59.194 58.200 0.006 0.000 0.939 58 S CB 0.036 63.239 63.200 0.005 0.000 0.919 58 S HN 0.778 nan 8.310 nan 0.000 0.501 59 R N 1.226 121.731 120.500 0.008 0.000 2.312 59 R HA 0.480 4.819 4.340 -0.001 0.000 0.311 59 R C -0.259 176.048 176.300 0.012 0.000 1.004 59 R CA -0.400 55.706 56.100 0.011 0.000 0.902 59 R CB 1.380 31.686 30.300 0.010 0.000 1.073 59 R HN 0.558 nan 8.270 nan 0.000 0.457 60 Q N 1.835 121.645 119.800 0.017 0.000 2.699 60 Q HA 0.291 4.630 4.340 -0.001 0.000 0.240 60 Q C -1.180 174.834 176.000 0.024 0.000 1.033 60 Q CA -0.777 55.038 55.803 0.019 0.000 0.938 60 Q CB 1.975 30.727 28.738 0.023 0.000 1.312 60 Q HN 0.685 nan 8.270 nan 0.000 0.507 61 Q N 0.379 120.196 119.800 0.028 0.000 2.353 61 Q HA 0.565 4.904 4.340 -0.001 0.000 0.275 61 Q C -1.285 174.742 176.000 0.045 0.000 1.029 61 Q CA -0.655 55.166 55.803 0.030 0.000 0.848 61 Q CB 1.919 30.666 28.738 0.016 0.000 1.390 61 Q HN 0.629 nan 8.270 nan 0.000 0.401 62 M N 0.132 119.770 119.600 0.064 0.000 2.470 62 M HA 0.971 5.450 4.480 -0.001 0.000 0.285 62 M C -1.879 174.477 176.300 0.093 0.000 1.213 62 M CA -0.748 54.611 55.300 0.099 0.000 0.901 62 M CB 2.549 35.242 32.600 0.155 0.000 1.718 62 M HN 0.756 nan 8.290 nan 0.000 0.469 63 A N 2.484 125.362 122.820 0.097 0.000 2.413 63 A HA 1.001 5.320 4.320 -0.001 0.000 0.307 63 A C -1.526 176.139 177.584 0.135 0.000 1.087 63 A CA -0.684 51.355 52.037 0.003 0.000 0.750 63 A CB 1.261 20.238 19.000 -0.038 0.000 1.296 63 A HN 1.184 nan 8.150 nan 0.000 0.423 64 F N -0.827 119.134 119.950 0.018 0.000 2.608 64 F HA 0.694 5.221 4.527 -0.002 0.000 0.309 64 F C 0.039 175.845 175.800 0.010 0.000 1.103 64 F CA -0.544 57.467 58.000 0.017 0.000 0.954 64 F CB 1.069 40.074 39.000 0.007 0.000 1.267 64 F HN 0.617 nan 8.300 nan 0.000 0.444 65 T N 0.593 115.255 114.554 0.180 0.000 2.910 65 T HA 0.703 5.052 4.350 -0.001 0.000 0.293 65 T C -0.778 174.074 174.700 0.254 0.000 1.015 65 T CA -0.527 61.652 62.100 0.132 0.000 1.094 65 T CB 1.676 70.570 68.868 0.044 0.000 0.968 65 T HN 1.120 nan 8.240 nan 0.000 0.521 66 V N 1.235 121.321 119.914 0.287 0.000 3.206 66 V HA 0.561 4.680 4.120 -0.001 0.000 0.305 66 V C -1.024 175.279 176.094 0.348 0.000 1.257 66 V CA -1.350 61.151 62.300 0.334 0.000 1.057 66 V CB 2.411 34.398 31.823 0.272 0.000 1.075 66 V HN 1.070 nan 8.190 nan 0.000 0.443 67 K N 2.057 122.593 120.400 0.227 0.000 2.368 67 K HA 0.219 4.539 4.320 -0.001 0.000 0.282 67 K C 0.886 177.518 176.600 0.053 0.000 1.035 67 K CA 0.157 56.440 56.287 -0.007 0.000 0.973 67 K CB 0.693 33.232 32.500 0.064 0.000 0.957 67 K HN 0.548 nan 8.250 nan 0.000 0.474 68 K N 1.752 122.128 120.400 -0.041 0.000 2.089 68 K HA -0.223 4.097 4.320 -0.001 0.000 0.210 68 K C 0.813 177.372 176.600 -0.069 0.000 1.048 68 K CA 2.002 58.270 56.287 -0.031 0.000 0.926 68 K CB 0.089 32.559 32.500 -0.049 0.000 0.714 68 K HN 0.608 nan 8.250 nan 0.000 0.448 69 D N -0.563 119.743 120.400 -0.157 0.000 2.263 69 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 69 D C 1.079 177.075 176.300 -0.506 0.000 0.971 69 D CA 1.132 54.919 54.000 -0.354 0.000 0.867 69 D CB -0.078 40.424 40.800 -0.497 0.000 0.929 69 D HN 0.284 nan 8.370 nan 0.000 0.492 70 F N 0.389 120.331 119.950 -0.014 0.000 2.678 70 F HA 0.374 4.901 4.527 -0.001 0.000 0.305 70 F C 2.212 178.019 175.800 0.012 0.000 1.090 70 F CA -0.415 57.585 58.000 0.001 0.000 1.272 70 F CB 0.180 39.183 39.000 0.004 0.000 1.060 70 F HN -0.130 nan 8.300 nan 0.000 0.576 71 A N 0.055 122.945 122.820 0.115 0.000 1.908 71 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 71 A C 2.153 179.770 177.584 0.055 0.000 1.181 71 A CA 1.936 54.019 52.037 0.077 0.000 0.627 71 A CB -0.500 18.520 19.000 0.033 0.000 0.818 71 A HN 0.328 nan 8.150 nan 0.000 0.445 72 Q N -0.191 119.630 119.800 0.036 0.000 1.990 72 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 72 Q C 1.846 177.877 176.000 0.051 0.000 0.980 72 Q CA 2.167 57.986 55.803 0.026 0.000 0.832 72 Q CB -0.384 28.355 28.738 0.003 0.000 0.897 72 Q HN 0.711 nan 8.270 nan 0.000 0.427 73 E N -0.034 120.215 120.200 0.081 0.000 2.267 73 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 73 E C 1.605 178.264 176.600 0.098 0.000 0.998 73 E CA 1.034 57.495 56.400 0.102 0.000 0.830 73 E CB -0.347 29.454 29.700 0.168 0.000 0.751 73 E HN 0.434 nan 8.360 nan 0.000 0.491 74 A N 1.084 123.973 122.820 0.114 0.000 1.828 74 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 74 A C 2.191 179.830 177.584 0.090 0.000 1.203 74 A CA 1.796 53.903 52.037 0.117 0.000 0.614 74 A CB -0.872 18.219 19.000 0.152 0.000 0.844 74 A HN 0.306 nan 8.150 nan 0.000 0.445 75 L N -1.574 119.684 121.223 0.058 0.000 2.083 75 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 75 L C 1.994 178.885 176.870 0.036 0.000 1.083 75 L CA 2.498 57.359 54.840 0.035 0.000 0.752 75 L CB -1.275 40.788 42.059 0.006 0.000 0.899 75 L HN 0.292 nan 8.230 nan 0.000 0.433 76 E N 0.945 121.167 120.200 0.037 0.000 2.049 76 E HA -0.191 4.158 4.350 -0.001 0.000 0.198 76 E C 2.326 178.947 176.600 0.034 0.000 1.007 76 E CA 1.908 58.328 56.400 0.032 0.000 0.809 76 E CB -0.584 29.137 29.700 0.035 0.000 0.749 76 E HN 0.587 nan 8.360 nan 0.000 0.450 77 A N -0.082 122.763 122.820 0.042 0.000 2.019 77 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 77 A C 2.114 179.720 177.584 0.036 0.000 1.164 77 A CA 1.074 53.132 52.037 0.034 0.000 0.644 77 A CB -0.443 18.574 19.000 0.029 0.000 0.805 77 A HN 0.287 nan 8.150 nan 0.000 0.449 78 L N -1.293 119.960 121.223 0.050 0.000 2.446 78 L HA -0.025 4.315 4.340 -0.001 0.000 0.219 78 L C 2.307 179.203 176.870 0.043 0.000 1.116 78 L CA 0.781 55.656 54.840 0.058 0.000 0.844 78 L CB -0.324 41.792 42.059 0.095 0.000 0.970 78 L HN 0.539 nan 8.230 nan 0.000 0.457 79 E N 1.070 121.290 120.200 0.033 0.000 2.070 79 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 79 E C -0.602 176.011 176.600 0.023 0.000 1.004 79 E CA 1.650 58.065 56.400 0.025 0.000 0.805 79 E CB -0.435 29.277 29.700 0.020 0.000 0.744 79 E HN 0.312 nan 8.360 nan 0.000 0.451 80 P HA -0.135 nan 4.420 nan 0.000 0.217 80 P C 1.368 178.682 177.300 0.023 0.000 1.150 80 P CA 0.902 64.014 63.100 0.020 0.000 0.832 80 P CB 0.072 31.782 31.700 0.018 0.000 0.787 81 V N -0.145 119.786 119.914 0.028 0.000 2.261 81 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 81 V C 2.390 178.505 176.094 0.034 0.000 1.047 81 V CA 1.604 63.924 62.300 0.033 0.000 1.015 81 V CB -1.253 30.595 31.823 0.043 0.000 0.642 81 V HN 0.041 nan 8.190 nan 0.000 0.446 82 L N 0.254 121.498 121.223 0.036 0.000 2.131 82 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 82 L C 2.214 179.098 176.870 0.024 0.000 1.092 82 L CA 2.148 57.007 54.840 0.032 0.000 0.759 82 L CB -1.759 40.318 42.059 0.030 0.000 0.903 82 L HN 0.414 nan 8.230 nan 0.000 0.435 83 A N -0.998 121.835 122.820 0.021 0.000 2.324 83 A HA 0.016 4.336 4.320 -0.001 0.000 0.240 83 A C 1.760 179.354 177.584 0.016 0.000 1.347 83 A CA 0.628 52.675 52.037 0.016 0.000 1.036 83 A CB -0.459 18.550 19.000 0.015 0.000 0.917 83 A HN 0.552 nan 8.150 nan 0.000 0.519 84 E N -0.920 119.290 120.200 0.018 0.000 2.783 84 E HA 0.046 4.395 4.350 -0.001 0.000 0.205 84 E C 1.300 177.910 176.600 0.017 0.000 0.955 84 E CA 0.625 57.034 56.400 0.016 0.000 1.594 84 E CB 0.034 29.744 29.700 0.017 0.000 1.686 84 E HN 0.581 nan 8.360 nan 0.000 0.902 85 I N -1.548 119.034 120.570 0.020 0.000 3.941 85 I HA 0.535 4.705 4.170 -0.001 0.000 0.321 85 I C 0.844 176.972 176.117 0.019 0.000 1.284 85 I CA 0.410 61.722 61.300 0.021 0.000 1.226 85 I CB 1.065 39.081 38.000 0.026 0.000 1.045 85 I HN 0.187 nan 8.210 nan 0.000 0.420 86 G N 0.608 109.419 108.800 0.019 0.000 2.555 86 G HA2 0.374 4.334 3.960 -0.001 0.000 0.686 86 G HA3 0.374 4.334 3.960 -0.001 0.000 0.686 86 G C -0.030 174.882 174.900 0.020 0.000 1.275 86 G CA -0.357 44.753 45.100 0.017 0.000 0.871 86 G HN 1.432 nan 8.290 nan 0.000 0.603 87 G N -0.591 108.219 108.800 0.016 0.000 2.829 87 G HA2 0.523 4.482 3.960 -0.001 0.000 0.628 87 G HA3 0.523 4.482 3.960 -0.001 0.000 0.628 87 G C -0.243 174.666 174.900 0.015 0.000 1.412 87 G CA 0.953 46.062 45.100 0.016 0.000 0.864 87 G HN 2.562 nan 8.290 nan 0.000 0.544 88 E N -1.216 118.990 120.200 0.011 0.000 2.442 88 E HA 0.908 5.257 4.350 -0.001 0.000 0.271 88 E C -0.046 176.554 176.600 -0.001 0.000 1.002 88 E CA -0.370 56.034 56.400 0.007 0.000 0.864 88 E CB 0.767 30.469 29.700 0.003 0.000 1.573 88 E HN 2.094 nan 8.360 nan 0.000 0.456 89 A N 0.017 122.832 122.820 -0.009 0.000 2.454 89 A HA 0.798 5.117 4.320 -0.001 0.000 0.302 89 A C -1.289 176.273 177.584 -0.037 0.000 1.079 89 A CA -0.854 51.167 52.037 -0.028 0.000 0.731 89 A CB 0.640 19.624 19.000 -0.027 0.000 1.299 89 A HN 0.830 nan 8.150 nan 0.000 0.413 90 I N -0.475 120.060 120.570 -0.058 0.000 2.533 90 I HA 0.734 4.903 4.170 -0.001 0.000 0.290 90 I C -1.063 175.008 176.117 -0.077 0.000 1.056 90 I CA -0.811 60.456 61.300 -0.054 0.000 1.057 90 I CB 1.717 39.690 38.000 -0.044 0.000 1.240 90 I HN 0.467 nan 8.210 nan 0.000 0.423 91 L N 6.925 128.113 121.223 -0.059 0.000 2.289 91 L HA 0.703 5.042 4.340 -0.001 0.000 0.285 91 L C -0.375 176.469 176.870 -0.043 0.000 1.049 91 L CA -0.138 54.665 54.840 -0.062 0.000 0.804 91 L CB 0.732 42.765 42.059 -0.043 0.000 1.195 91 L HN 0.840 nan 8.230 nan 0.000 0.428 92 R N 4.535 125.010 120.500 -0.043 0.000 2.467 92 R HA 0.424 4.764 4.340 -0.001 0.000 0.299 92 R C -2.664 173.631 176.300 -0.008 0.000 1.120 92 R CA -1.558 54.529 56.100 -0.021 0.000 0.940 92 R CB 1.226 31.514 30.300 -0.019 0.000 1.161 92 R HN 0.405 nan 8.270 nan 0.000 0.506 93 P HA 0.031 nan 4.420 nan 0.000 0.235 93 P C -0.369 176.944 177.300 0.022 0.000 1.177 93 P CA 0.383 63.491 63.100 0.012 0.000 0.785 93 P CB 0.246 31.948 31.700 0.004 0.000 0.885 94 D N 1.345 121.757 120.400 0.020 0.000 2.885 94 D HA 0.143 4.782 4.640 -0.001 0.000 0.234 94 D C 0.500 176.826 176.300 0.043 0.000 1.129 94 D CA 0.228 54.245 54.000 0.029 0.000 0.991 94 D CB -0.689 40.126 40.800 0.025 0.000 1.137 94 D HN 0.293 nan 8.370 nan 0.000 0.459 95 I N -2.361 118.237 120.570 0.048 0.000 2.608 95 I HA 0.727 4.896 4.170 -0.001 0.000 0.295 95 I C -1.010 175.148 176.117 0.068 0.000 1.049 95 I CA -1.444 59.890 61.300 0.056 0.000 1.063 95 I CB 2.145 40.169 38.000 0.042 0.000 1.248 95 I HN -0.097 nan 8.210 nan 0.000 0.424 96 A N 4.971 127.833 122.820 0.071 0.000 2.337 96 A HA 0.681 5.000 4.320 -0.001 0.000 0.329 96 A C -0.422 177.203 177.584 0.069 0.000 1.146 96 A CA -0.804 51.278 52.037 0.076 0.000 0.800 96 A CB 0.935 19.984 19.000 0.081 0.000 1.220 96 A HN 0.792 nan 8.150 nan 0.000 0.472 97 K N 3.093 123.538 120.400 0.075 0.000 2.356 97 K HA 0.468 4.787 4.320 -0.001 0.000 0.243 97 K C -1.218 175.422 176.600 0.067 0.000 1.072 97 K CA -0.242 56.082 56.287 0.061 0.000 1.014 97 K CB 0.395 32.925 32.500 0.050 0.000 1.523 97 K HN 0.477 nan 8.250 nan 0.000 0.455 98 V N 2.948 122.905 119.914 0.071 0.000 2.488 98 V HA 0.216 4.335 4.120 -0.001 0.000 0.277 98 V C -0.083 176.060 176.094 0.082 0.000 1.046 98 V CA -0.132 62.215 62.300 0.079 0.000 0.986 98 V CB 1.286 33.161 31.823 0.087 0.000 0.989 98 V HN 0.718 nan 8.190 nan 0.000 0.475 99 S N 4.894 120.637 115.700 0.071 0.000 2.697 99 S HA 0.850 5.319 4.470 -0.001 0.000 0.289 99 S C -0.652 173.969 174.600 0.035 0.000 1.149 99 S CA -0.731 57.501 58.200 0.054 0.000 0.850 99 S CB 2.175 65.398 63.200 0.039 0.000 1.151 99 S HN 0.701 nan 8.310 nan 0.000 0.491 100 I N -0.802 119.763 120.570 -0.009 0.000 2.656 100 I HA 0.814 4.983 4.170 -0.001 0.000 0.292 100 I C -0.742 175.318 176.117 -0.096 0.000 1.144 100 I CA -1.259 59.994 61.300 -0.078 0.000 1.038 100 I CB 1.735 39.623 38.000 -0.186 0.000 1.244 100 I HN 0.520 nan 8.210 nan 0.000 0.420 101 V N 2.061 121.915 119.914 -0.100 0.000 3.019 101 V HA 1.140 5.259 4.120 -0.001 0.000 0.317 101 V C 0.175 176.204 176.094 -0.108 0.000 1.094 101 V CA 0.351 62.603 62.300 -0.081 0.000 1.000 101 V CB 1.126 32.923 31.823 -0.043 0.000 1.060 101 V HN 1.464 nan 8.190 nan 0.000 0.443 102 G N 0.088 108.839 108.800 -0.083 0.000 2.351 102 G HA2 0.416 4.375 3.960 -0.001 0.000 0.279 102 G HA3 0.416 4.375 3.960 -0.001 0.000 0.279 102 G C -1.444 173.418 174.900 -0.062 0.000 1.297 102 G CA 0.035 45.085 45.100 -0.083 0.000 0.886 102 G HN 1.809 nan 8.290 nan 0.000 0.493 103 V N 0.714 120.593 119.914 -0.059 0.000 2.407 103 V HA 0.669 4.789 4.120 -0.001 0.000 0.291 103 V C 0.882 176.952 176.094 -0.041 0.000 1.018 103 V CA 1.340 63.615 62.300 -0.042 0.000 0.842 103 V CB 0.566 32.371 31.823 -0.031 0.000 0.996 103 V HN 2.867 nan 8.190 nan 0.000 0.426 104 G N 5.832 114.611 108.800 -0.035 0.000 2.289 104 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.280 104 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.280 104 G C 0.144 175.021 174.900 -0.037 0.000 1.089 104 G CA 0.445 45.527 45.100 -0.029 0.000 0.939 104 G HN 0.830 nan 8.290 nan 0.000 0.499 105 L N 0.426 121.620 121.223 -0.048 0.000 2.007 105 L HA 0.306 4.646 4.340 -0.001 0.000 0.205 105 L C 3.105 179.947 176.870 -0.046 0.000 1.073 105 L CA 3.065 57.866 54.840 -0.065 0.000 0.744 105 L CB -0.888 41.120 42.059 -0.085 0.000 0.898 105 L HN 0.605 nan 8.230 nan 0.000 0.435 106 A N -2.250 120.552 122.820 -0.029 0.000 2.015 106 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 106 A C 2.375 179.955 177.584 -0.006 0.000 1.163 106 A CA 1.724 53.754 52.037 -0.012 0.000 0.646 106 A CB -0.543 18.459 19.000 0.002 0.000 0.806 106 A HN 0.365 nan 8.150 nan 0.000 0.448 107 S N -0.349 115.345 115.700 -0.010 0.000 2.593 107 S HA 0.066 4.536 4.470 -0.001 0.000 0.217 107 S C 0.152 174.748 174.600 -0.005 0.000 0.966 107 S CA 0.408 58.605 58.200 -0.005 0.000 0.914 107 S CB -0.054 63.142 63.200 -0.006 0.000 0.776 107 S HN 0.559 nan 8.310 nan 0.000 0.523 108 T N 2.951 117.499 114.554 -0.009 0.000 3.149 108 T HA 0.261 4.610 4.350 -0.001 0.000 0.373 108 T C -2.138 172.560 174.700 -0.003 0.000 1.364 108 T CA -1.390 60.707 62.100 -0.004 0.000 1.110 108 T CB 1.357 70.222 68.868 -0.005 0.000 1.127 108 T HN -0.017 nan 8.240 nan 0.000 0.576 109 P HA -0.206 nan 4.420 nan 0.000 0.216 109 P C 1.618 178.918 177.300 0.001 0.000 1.157 109 P CA 1.011 64.114 63.100 0.005 0.000 0.880 109 P CB 0.305 32.012 31.700 0.012 0.000 0.791 110 E N -0.265 119.939 120.200 0.008 0.000 2.209 110 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 110 E C 1.676 178.286 176.600 0.017 0.000 0.993 110 E CA 1.018 57.424 56.400 0.010 0.000 0.819 110 E CB -1.137 28.572 29.700 0.015 0.000 0.745 110 E HN -0.043 nan 8.360 nan 0.000 0.477 111 V N 1.729 121.662 119.914 0.030 0.000 2.214 111 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 111 V C -0.659 175.443 176.094 0.013 0.000 1.047 111 V CA 2.579 64.933 62.300 0.090 0.000 0.998 111 V CB -1.515 30.322 31.823 0.024 0.000 0.633 111 V HN 0.377 nan 8.190 nan 0.000 0.446 112 P HA -0.146 nan 4.420 nan 0.000 0.220 112 P C 1.528 178.462 177.300 -0.612 0.000 1.148 112 P CA 2.075 64.851 63.100 -0.540 0.000 0.803 112 P CB -0.118 31.294 31.700 -0.480 0.000 0.782 113 A N 0.631 123.329 122.820 -0.203 0.000 1.908 113 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 113 A C 2.534 180.081 177.584 -0.061 0.000 1.181 113 A CA 2.961 54.967 52.037 -0.052 0.000 0.627 113 A CB -1.527 17.473 19.000 -0.001 0.000 0.818 113 A HN 0.294 nan 8.150 nan 0.000 0.445 114 K N -0.512 119.835 120.400 -0.090 0.000 2.007 114 K HA 0.070 4.389 4.320 -0.001 0.000 0.206 114 K C 2.155 178.642 176.600 -0.187 0.000 1.047 114 K CA 1.674 57.865 56.287 -0.161 0.000 0.937 114 K CB -0.859 31.490 32.500 -0.252 0.000 0.718 114 K HN 0.583 nan 8.250 nan 0.000 0.438 115 M N -0.565 118.976 119.600 -0.099 0.000 2.082 115 M HA -0.125 4.355 4.480 -0.001 0.000 0.258 115 M C 2.020 178.347 176.300 0.046 0.000 1.069 115 M CA 2.193 57.492 55.300 -0.001 0.000 1.102 115 M CB -0.279 32.340 32.600 0.030 0.000 1.336 115 M HN 0.367 nan 8.290 nan 0.000 0.404 116 F N 0.541 120.515 119.950 0.040 0.000 2.146 116 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 116 F C 2.709 178.501 175.800 -0.014 0.000 1.096 116 F CA 1.433 59.440 58.000 0.012 0.000 1.275 116 F CB -1.601 37.406 39.000 0.012 0.000 1.008 116 F HN 0.361 nan 8.300 nan 0.000 0.480 117 Q N 0.732 120.623 119.800 0.151 0.000 2.014 117 Q HA -0.258 4.081 4.340 -0.001 0.000 0.207 117 Q C 2.383 178.395 176.000 0.019 0.000 0.993 117 Q CA 2.164 57.999 55.803 0.054 0.000 0.850 117 Q CB -0.419 28.321 28.738 0.004 0.000 0.916 117 Q HN 0.320 nan 8.270 nan 0.000 0.417 118 A N 0.428 123.236 122.820 -0.020 0.000 1.863 118 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 118 A C 2.293 179.881 177.584 0.006 0.000 1.233 118 A CA 2.437 54.450 52.037 -0.039 0.000 0.655 118 A CB -1.377 17.566 19.000 -0.094 0.000 0.839 118 A HN 0.367 nan 8.150 nan 0.000 0.454 119 V N -0.156 119.788 119.914 0.051 0.000 2.370 119 V HA -0.333 3.786 4.120 -0.001 0.000 0.252 119 V C 3.003 179.103 176.094 0.011 0.000 1.068 119 V CA 2.319 64.651 62.300 0.053 0.000 1.061 119 V CB -1.432 30.454 31.823 0.105 0.000 0.656 119 V HN 0.708 nan 8.190 nan 0.000 0.455 120 A N -0.418 122.411 122.820 0.014 0.000 1.902 120 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 120 A C 2.454 180.029 177.584 -0.015 0.000 1.181 120 A CA 2.058 54.085 52.037 -0.017 0.000 0.623 120 A CB -0.755 18.244 19.000 -0.003 0.000 0.818 120 A HN 0.522 nan 8.150 nan 0.000 0.443 121 S N -0.159 115.540 115.700 -0.002 0.000 2.423 121 S HA -0.181 4.288 4.470 -0.001 0.000 0.238 121 S C 1.989 176.602 174.600 0.021 0.000 1.028 121 S CA 1.894 60.095 58.200 0.003 0.000 1.000 121 S CB -0.743 62.452 63.200 -0.007 0.000 0.797 121 S HN 0.909 nan 8.310 nan 0.000 0.487 122 T N -1.084 113.491 114.554 0.034 0.000 3.160 122 T HA 0.316 4.665 4.350 -0.001 0.000 0.257 122 T C 1.350 176.140 174.700 0.151 0.000 1.147 122 T CA 0.870 63.028 62.100 0.098 0.000 1.064 122 T CB -0.367 68.581 68.868 0.133 0.000 0.949 122 T HN 0.604 nan 8.240 nan 0.000 0.526 123 G N 0.678 109.501 108.800 0.038 0.000 2.160 123 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.251 123 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.251 123 G C 0.122 174.835 174.900 -0.312 0.000 1.008 123 G CA -0.113 44.981 45.100 -0.009 0.000 0.724 123 G HN 1.294 nan 8.290 nan 0.000 0.514 124 A N 0.182 122.763 122.820 -0.399 0.000 2.260 124 A HA 0.693 5.012 4.320 -0.001 0.000 0.314 124 A C 0.322 177.716 177.584 -0.317 0.000 1.257 124 A CA -0.018 51.631 52.037 -0.646 0.000 0.871 124 A CB 0.215 18.894 19.000 -0.535 0.000 1.166 124 A HN 1.173 nan 8.150 nan 0.000 0.522 125 N N 3.003 121.525 118.700 -0.297 0.000 2.431 125 N HA 0.286 5.025 4.740 -0.001 0.000 0.265 125 N C 0.172 175.590 175.510 -0.153 0.000 1.184 125 N CA -0.686 52.257 53.050 -0.179 0.000 0.943 125 N CB 0.606 39.006 38.487 -0.144 0.000 1.080 125 N HN 0.534 nan 8.380 nan 0.000 0.477 126 I N -0.378 120.107 120.570 -0.140 0.000 2.792 126 I HA -0.046 4.123 4.170 -0.001 0.000 0.284 126 I C 0.695 176.729 176.117 -0.138 0.000 1.166 126 I CA 0.563 61.774 61.300 -0.148 0.000 1.375 126 I CB -0.131 37.721 38.000 -0.247 0.000 1.421 126 I HN 0.911 nan 8.210 nan 0.000 0.544 127 E N 5.133 125.273 120.200 -0.100 0.000 2.216 127 E HA 0.186 4.535 4.350 -0.001 0.000 0.192 127 E C 0.164 176.724 176.600 -0.065 0.000 0.973 127 E CA 0.546 56.901 56.400 -0.076 0.000 0.851 127 E CB 0.519 30.187 29.700 -0.053 0.000 0.804 127 E HN 0.769 nan 8.360 nan 0.000 0.477 128 M N 0.465 120.028 119.600 -0.063 0.000 2.569 128 M HA 0.443 4.922 4.480 -0.001 0.000 0.279 128 M C -1.590 174.677 176.300 -0.055 0.000 1.253 128 M CA -0.641 54.631 55.300 -0.048 0.000 0.867 128 M CB 2.889 35.480 32.600 -0.016 0.000 1.727 128 M HN -0.148 nan 8.290 nan 0.000 0.467 129 I N 1.080 121.627 120.570 -0.039 0.000 2.619 129 I HA 0.745 4.914 4.170 -0.001 0.000 0.292 129 I C -0.912 175.231 176.117 0.044 0.000 1.100 129 I CA -0.777 60.525 61.300 0.003 0.000 1.043 129 I CB 2.252 40.219 38.000 -0.055 0.000 1.239 129 I HN 0.706 nan 8.210 nan 0.000 0.420 130 A N 2.894 125.759 122.820 0.075 0.000 2.332 130 A HA 0.697 5.016 4.320 -0.001 0.000 0.300 130 A C -0.437 177.197 177.584 0.084 0.000 1.153 130 A CA -0.545 51.531 52.037 0.065 0.000 0.764 130 A CB 1.450 20.474 19.000 0.041 0.000 1.174 130 A HN 0.634 nan 8.150 nan 0.000 0.467 131 T N 1.840 116.441 114.554 0.079 0.000 2.963 131 T HA 0.560 4.910 4.350 -0.001 0.000 0.343 131 T C 0.269 174.992 174.700 0.038 0.000 1.146 131 T CA 0.249 62.392 62.100 0.072 0.000 1.016 131 T CB -0.396 68.533 68.868 0.102 0.000 1.046 131 T HN 1.276 nan 8.240 nan 0.000 0.496 132 S N 3.612 119.325 115.700 0.022 0.000 2.745 132 S HA 0.537 5.006 4.470 -0.001 0.000 0.292 132 S C 1.051 175.649 174.600 -0.003 0.000 1.127 132 S CA -0.757 57.448 58.200 0.009 0.000 1.007 132 S CB 1.162 64.366 63.200 0.006 0.000 1.165 132 S HN 0.521 nan 8.310 nan 0.000 0.544 133 E N 0.111 120.307 120.200 -0.008 0.000 2.152 133 E HA -0.031 4.319 4.350 -0.001 0.000 0.192 133 E C 1.784 178.368 176.600 -0.027 0.000 0.983 133 E CA 1.420 57.811 56.400 -0.016 0.000 0.818 133 E CB -0.299 29.393 29.700 -0.013 0.000 0.758 133 E HN 0.649 nan 8.360 nan 0.000 0.467 134 V N -2.203 117.698 119.914 -0.022 0.000 3.578 134 V HA 0.378 4.497 4.120 -0.001 0.000 0.290 134 V C 0.686 176.761 176.094 -0.031 0.000 1.376 134 V CA -0.252 62.031 62.300 -0.029 0.000 1.083 134 V CB 0.088 31.898 31.823 -0.020 0.000 0.911 134 V HN -0.074 nan 8.190 nan 0.000 0.433 135 R N 0.212 120.697 120.500 -0.024 0.000 2.535 135 R HA 0.704 5.043 4.340 -0.001 0.000 0.274 135 R C -1.978 174.318 176.300 -0.007 0.000 1.090 135 R CA -0.609 55.481 56.100 -0.017 0.000 0.930 135 R CB 2.297 32.596 30.300 -0.003 0.000 1.223 135 R HN 0.379 nan 8.270 nan 0.000 0.441 136 I N 2.644 123.210 120.570 -0.008 0.000 2.439 136 I HA 0.326 4.496 4.170 -0.001 0.000 0.285 136 I C -0.795 175.362 176.117 0.066 0.000 1.021 136 I CA -0.510 60.806 61.300 0.028 0.000 1.091 136 I CB 2.286 40.277 38.000 -0.016 0.000 1.242 136 I HN 0.471 nan 8.210 nan 0.000 0.439 137 S N 5.587 121.346 115.700 0.099 0.000 2.605 137 S HA 0.559 5.028 4.470 -0.001 0.000 0.308 137 S C -0.285 174.386 174.600 0.118 0.000 1.113 137 S CA -0.787 57.468 58.200 0.092 0.000 1.049 137 S CB 1.943 65.171 63.200 0.047 0.000 1.001 137 S HN 0.444 nan 8.310 nan 0.000 0.480 138 V N 1.044 121.036 119.914 0.131 0.000 2.716 138 V HA 0.672 4.791 4.120 -0.001 0.000 0.304 138 V C -0.506 175.615 176.094 0.046 0.000 1.053 138 V CA -0.799 61.556 62.300 0.092 0.000 0.984 138 V CB 0.745 32.640 31.823 0.119 0.000 1.021 138 V HN 0.708 nan 8.190 nan 0.000 0.467 139 I N 4.966 125.544 120.570 0.013 0.000 2.377 139 I HA 0.579 4.748 4.170 -0.001 0.000 0.293 139 I C 0.054 176.169 176.117 -0.003 0.000 0.987 139 I CA -0.298 61.008 61.300 0.010 0.000 1.185 139 I CB 1.210 39.211 38.000 0.001 0.000 1.341 139 I HN 0.915 nan 8.210 nan 0.000 0.455 140 I N 4.930 125.508 120.570 0.013 0.000 3.145 140 I HA 0.691 4.860 4.170 -0.001 0.000 0.313 140 I C -2.766 173.373 176.117 0.036 0.000 1.122 140 I CA -2.557 58.741 61.300 -0.004 0.000 0.987 140 I CB 2.498 40.492 38.000 -0.011 0.000 1.236 140 I HN 0.193 nan 8.210 nan 0.000 0.453 141 P HA 0.068 nan 4.420 nan 0.000 0.271 141 P C 0.475 177.881 177.300 0.177 0.000 1.220 141 P CA 0.042 63.214 63.100 0.120 0.000 0.768 141 P CB 1.355 33.157 31.700 0.170 0.000 0.848 142 A N 3.746 126.634 122.820 0.113 0.000 1.986 142 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 142 A C 2.155 179.789 177.584 0.083 0.000 1.171 142 A CA 1.689 53.780 52.037 0.090 0.000 0.640 142 A CB -1.298 17.735 19.000 0.056 0.000 0.811 142 A HN 0.653 nan 8.150 nan 0.000 0.451 143 E N -1.272 118.972 120.200 0.074 0.000 2.208 143 E HA -0.251 4.098 4.350 -0.001 0.000 0.202 143 E C 0.868 177.371 176.600 -0.163 0.000 1.014 143 E CA 1.680 58.041 56.400 -0.064 0.000 0.819 143 E CB -0.181 29.445 29.700 -0.125 0.000 0.735 143 E HN 0.854 nan 8.360 nan 0.000 0.469 144 Y N -1.109 119.195 120.300 0.006 0.000 2.485 144 Y HA 0.290 4.839 4.550 -0.001 0.000 0.260 144 Y C 1.823 177.729 175.900 0.009 0.000 1.173 144 Y CA -0.014 58.089 58.100 0.006 0.000 1.252 144 Y CB 0.209 38.672 38.460 0.005 0.000 1.123 144 Y HN 0.092 nan 8.280 nan 0.000 0.524 145 A N 0.720 123.618 122.820 0.130 0.000 1.870 145 A HA -0.347 3.972 4.320 -0.001 0.000 0.219 145 A C 2.042 179.667 177.584 0.068 0.000 1.224 145 A CA 2.615 54.706 52.037 0.089 0.000 0.650 145 A CB -0.561 18.477 19.000 0.062 0.000 0.836 145 A HN 0.404 nan 8.150 nan 0.000 0.454 146 E N -0.698 119.527 120.200 0.042 0.000 2.028 146 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 146 E C 2.246 178.859 176.600 0.022 0.000 0.988 146 E CA 1.521 57.938 56.400 0.028 0.000 0.799 146 E CB -0.534 29.175 29.700 0.014 0.000 0.755 146 E HN 0.511 nan 8.360 nan 0.000 0.447 147 A N 0.760 123.598 122.820 0.030 0.000 1.917 147 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 147 A C 2.392 179.997 177.584 0.035 0.000 1.182 147 A CA 2.382 54.440 52.037 0.034 0.000 0.633 147 A CB -1.057 17.980 19.000 0.062 0.000 0.819 147 A HN 0.353 nan 8.150 nan 0.000 0.448 148 A N -0.416 122.447 122.820 0.071 0.000 1.855 148 A HA -0.007 4.313 4.320 -0.001 0.000 0.215 148 A C 2.156 179.746 177.584 0.010 0.000 1.191 148 A CA 1.733 53.803 52.037 0.055 0.000 0.613 148 A CB -0.738 18.314 19.000 0.086 0.000 0.829 148 A HN 0.946 nan 8.150 nan 0.000 0.442 149 L N 0.174 121.403 121.223 0.011 0.000 2.079 149 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 149 L C 2.702 179.463 176.870 -0.182 0.000 1.081 149 L CA 2.903 57.732 54.840 -0.018 0.000 0.752 149 L CB -1.045 41.034 42.059 0.033 0.000 0.896 149 L HN 0.442 nan 8.230 nan 0.000 0.433 150 R N 0.162 120.554 120.500 -0.181 0.000 2.083 150 R HA -0.017 4.322 4.340 -0.001 0.000 0.237 150 R C 2.354 178.438 176.300 -0.361 0.000 1.137 150 R CA 2.029 57.939 56.100 -0.317 0.000 0.951 150 R CB -2.033 28.200 30.300 -0.112 0.000 0.851 150 R HN 0.703 nan 8.270 nan 0.000 0.434 151 A N 0.298 123.018 122.820 -0.168 0.000 1.972 151 A HA 0.062 4.381 4.320 -0.001 0.000 0.219 151 A C 2.587 180.101 177.584 -0.118 0.000 1.169 151 A CA 1.618 53.587 52.037 -0.113 0.000 0.635 151 A CB -0.373 18.598 19.000 -0.048 0.000 0.810 151 A HN 0.357 nan 8.150 nan 0.000 0.446 152 V N 1.075 120.934 119.914 -0.092 0.000 2.270 152 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 152 V C 2.489 178.651 176.094 0.113 0.000 1.043 152 V CA 2.042 64.358 62.300 0.028 0.000 1.014 152 V CB -1.260 30.646 31.823 0.137 0.000 0.645 152 V HN 0.939 nan 8.190 nan 0.000 0.447 153 H N -0.248 118.906 119.070 0.140 0.000 2.524 153 H HA -0.093 4.462 4.556 -0.001 0.000 0.282 153 H C 2.094 177.468 175.328 0.077 0.000 1.016 153 H CA 1.069 57.209 56.048 0.153 0.000 1.270 153 H CB -0.037 29.794 29.762 0.114 0.000 1.394 153 H HN 0.501 nan 8.280 nan 0.000 0.568 154 Q N 1.159 121.016 119.800 0.096 0.000 2.226 154 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 154 Q C 2.206 178.198 176.000 -0.014 0.000 0.975 154 Q CA 1.191 57.033 55.803 0.066 0.000 0.866 154 Q CB 0.054 28.780 28.738 -0.021 0.000 0.915 154 Q HN 0.618 nan 8.270 nan 0.000 0.440 155 A N 0.161 122.908 122.820 -0.122 0.000 1.850 155 A HA 0.063 4.382 4.320 -0.001 0.000 0.212 155 A C 0.332 177.735 177.584 -0.302 0.000 1.208 155 A CA 0.210 52.064 52.037 -0.306 0.000 0.609 155 A CB -0.326 18.328 19.000 -0.577 0.000 0.860 155 A HN 0.274 nan 8.150 nan 0.000 0.448 156 F N 0.432 120.399 119.950 0.029 0.000 2.456 156 F HA 0.511 5.038 4.527 -0.002 0.000 0.358 156 F C 0.696 176.516 175.800 0.034 0.000 1.095 156 F CA 0.479 58.493 58.000 0.023 0.000 1.216 156 F CB 0.225 39.237 39.000 0.020 0.000 1.125 156 F HN 0.514 nan 8.300 nan 0.000 0.549 157 E N 0.000 120.311 120.200 0.185 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 157 E CA 0.000 56.463 56.400 0.105 0.000 0.976 157 E CB 0.000 29.759 29.700 0.098 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440