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 2z2s_1_G DATA FIRST_RESID 4 DATA SEQUENCE KSDRTDWVAL XRAIRDHRDE AAFAELFQHF APKVKGFLXK SGSVASQAEE DATA SEQUENCE CAQDVXATVW QKAHLFDPSR ASVATWIFTI ARNRRIXXXX KDRQPEPEDL DATA SEQUENCE FWGPDSEPDQ ADVYEXQQEN ARLGRAIARL PEAQRALIER AFFGXXXXXX DATA SEQUENCE XXXXXXLPLG TIKSRIRLAL DRLRQH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.540 176.600 -0.100 0.000 0.988 4 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 4 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 5 S N -0.044 115.570 115.700 -0.143 0.000 2.578 5 S HA 0.547 5.017 4.470 0.000 0.000 0.301 5 S C 0.189 174.679 174.600 -0.184 0.000 1.091 5 S CA -0.260 57.855 58.200 -0.142 0.000 1.032 5 S CB 1.264 64.383 63.200 -0.135 0.000 1.064 5 S HN 0.439 nan 8.310 nan 0.000 0.508 6 D N 1.932 122.251 120.400 -0.134 0.000 2.224 6 D HA 0.034 4.674 4.640 0.000 0.000 0.205 6 D C 1.486 177.689 176.300 -0.161 0.000 0.965 6 D CA 0.838 54.761 54.000 -0.129 0.000 0.852 6 D CB 0.017 40.775 40.800 -0.070 0.000 0.947 6 D HN 0.504 nan 8.370 nan 0.000 0.494 7 R N -0.347 120.057 120.500 -0.160 0.000 2.339 7 R HA 0.070 4.410 4.340 0.000 0.000 0.199 7 R C 0.726 176.814 176.300 -0.352 0.000 1.018 7 R CA 0.639 56.652 56.100 -0.145 0.000 1.036 7 R CB 0.229 30.483 30.300 -0.077 0.000 0.899 7 R HN -0.028 nan 8.270 nan 0.000 0.473 8 T N -0.587 113.613 114.554 -0.590 0.000 3.144 8 T HA -0.011 4.339 4.350 0.000 0.000 0.290 8 T C -0.392 173.439 174.700 -1.448 0.000 0.966 8 T CA -0.259 61.083 62.100 -1.264 0.000 0.907 8 T CB 0.400 68.817 68.868 -0.752 0.000 1.152 8 T HN 0.019 nan 8.240 nan 0.000 0.532 9 D N 0.888 120.837 120.400 -0.750 0.000 2.619 9 D HA 0.109 4.749 4.640 0.000 0.000 0.224 9 D C 0.806 176.976 176.300 -0.216 0.000 1.133 9 D CA -0.716 53.030 54.000 -0.423 0.000 1.017 9 D CB -0.245 40.436 40.800 -0.198 0.000 1.077 9 D HN 0.434 nan 8.370 nan 0.000 0.503 10 W N 1.601 122.926 121.300 0.042 0.000 2.290 10 W HA -0.314 4.346 4.660 0.000 0.000 0.323 10 W C 2.277 178.806 176.519 0.017 0.000 1.260 10 W CA 0.344 57.731 57.345 0.070 0.000 1.266 10 W CB -0.576 28.976 29.460 0.153 0.000 1.149 10 W HN 0.154 nan 8.180 nan 0.000 0.482 11 V N 0.926 120.996 119.914 0.260 0.000 2.332 11 V HA -0.351 3.769 4.120 0.000 0.000 0.248 11 V C 2.383 178.563 176.094 0.144 0.000 1.055 11 V CA 2.109 64.536 62.300 0.211 0.000 1.038 11 V CB -1.574 30.382 31.823 0.222 0.000 0.651 11 V HN 0.326 nan 8.190 nan 0.000 0.450 12 A N -0.644 122.236 122.820 0.099 0.000 1.930 12 A HA 0.011 4.331 4.320 0.000 0.000 0.217 12 A C 1.416 179.055 177.584 0.091 0.000 1.175 12 A CA 0.936 53.014 52.037 0.069 0.000 0.627 12 A CB -0.375 18.642 19.000 0.029 0.000 0.815 12 A HN 0.467 nan 8.150 nan 0.000 0.443 16 A N 1.025 123.884 122.820 0.066 0.000 1.933 16 A HA 0.003 4.323 4.320 0.000 0.000 0.218 16 A C 1.846 179.475 177.584 0.075 0.000 1.175 16 A CA 1.658 53.770 52.037 0.125 0.000 0.628 16 A CB -0.508 18.587 19.000 0.158 0.000 0.814 16 A HN 0.317 nan 8.150 nan 0.000 0.444 17 I N -1.351 119.233 120.570 0.024 0.000 2.480 17 I HA -0.130 4.040 4.170 0.000 0.000 0.251 17 I C 2.572 178.551 176.117 -0.230 0.000 1.124 17 I CA 1.178 62.411 61.300 -0.113 0.000 1.444 17 I CB -0.259 37.691 38.000 -0.083 0.000 1.098 17 I HN 0.405 nan 8.210 nan 0.000 0.428 18 R N 1.556 121.965 120.500 -0.152 0.000 2.082 18 R HA -0.201 4.139 4.340 0.000 0.000 0.234 18 R C 1.613 177.789 176.300 -0.206 0.000 1.136 18 R CA 2.366 58.371 56.100 -0.158 0.000 0.935 18 R CB -0.200 30.040 30.300 -0.099 0.000 0.842 18 R HN 0.242 nan 8.270 nan 0.000 0.430 19 D N -0.954 119.282 120.400 -0.273 0.000 2.271 19 D HA -0.044 4.596 4.640 0.000 0.000 0.206 19 D C 0.723 176.640 176.300 -0.639 0.000 0.967 19 D CA 0.952 54.656 54.000 -0.494 0.000 0.867 19 D CB 0.197 40.577 40.800 -0.699 0.000 0.960 19 D HN 0.506 nan 8.370 nan 0.000 0.509 20 H N -0.175 118.877 119.070 -0.030 0.000 3.052 20 H HA 0.239 4.795 4.556 0.000 0.000 0.257 20 H C 0.063 175.403 175.328 0.020 0.000 1.193 20 H CA -0.286 55.763 56.048 0.001 0.000 1.072 20 H CB 0.859 30.636 29.762 0.026 0.000 1.685 20 H HN -0.107 nan 8.280 nan 0.000 0.630 21 R N 1.587 122.093 120.500 0.010 0.000 3.322 21 R HA -0.160 4.180 4.340 0.000 0.000 0.253 21 R C -0.445 176.049 176.300 0.323 0.000 0.987 21 R CA 0.397 56.524 56.100 0.044 0.000 0.666 21 R CB -2.147 28.256 30.300 0.170 0.000 1.072 21 R HN 0.396 nan 8.270 nan 0.000 0.447 22 D N 1.639 122.200 120.400 0.269 0.000 2.416 22 D HA 0.028 4.668 4.640 0.000 0.000 0.240 22 D C 1.187 177.742 176.300 0.425 0.000 1.250 22 D CA 0.028 54.207 54.000 0.299 0.000 0.967 22 D CB 0.400 41.342 40.800 0.237 0.000 1.059 22 D HN 0.378 nan 8.370 nan 0.000 0.512 23 E N 2.384 122.823 120.200 0.399 0.000 2.118 23 E HA -0.217 4.133 4.350 0.000 0.000 0.195 23 E C 1.835 178.626 176.600 0.318 0.000 0.992 23 E CA 1.088 57.697 56.400 0.349 0.000 0.804 23 E CB -0.076 29.703 29.700 0.132 0.000 0.741 23 E HN 0.499 nan 8.360 nan 0.000 0.458 24 A N 1.948 124.904 122.820 0.227 0.000 1.940 24 A HA -0.135 4.185 4.320 0.000 0.000 0.219 24 A C 2.492 180.207 177.584 0.219 0.000 1.176 24 A CA 1.847 53.992 52.037 0.180 0.000 0.631 24 A CB -0.711 18.367 19.000 0.130 0.000 0.814 24 A HN 0.325 nan 8.150 nan 0.000 0.446 25 A N -1.146 121.831 122.820 0.262 0.000 1.877 25 A HA -0.037 4.283 4.320 0.000 0.000 0.216 25 A C 2.042 179.832 177.584 0.344 0.000 1.186 25 A CA 1.616 53.818 52.037 0.275 0.000 0.620 25 A CB -0.764 18.396 19.000 0.267 0.000 0.822 25 A HN 0.677 nan 8.150 nan 0.000 0.443 26 F N 1.173 121.310 119.950 0.313 0.000 2.095 26 F HA -0.165 4.362 4.527 0.000 0.000 0.298 26 F C 2.554 178.519 175.800 0.275 0.000 1.104 26 F CA 1.295 59.502 58.000 0.345 0.000 1.232 26 F CB -0.615 38.628 39.000 0.405 0.000 0.987 26 F HN 0.257 nan 8.300 nan 0.000 0.475 27 A N 0.223 123.154 122.820 0.185 0.000 1.917 27 A HA -0.226 4.094 4.320 0.000 0.000 0.219 27 A C 2.187 179.830 177.584 0.100 0.000 1.182 27 A CA 1.946 54.023 52.037 0.067 0.000 0.633 27 A CB -0.851 18.210 19.000 0.103 0.000 0.819 27 A HN 0.487 nan 8.150 nan 0.000 0.448 28 E N -0.073 120.227 120.200 0.165 0.000 2.038 28 E HA -0.190 4.160 4.350 0.000 0.000 0.195 28 E C 2.115 178.889 176.600 0.290 0.000 1.000 28 E CA 1.223 57.766 56.400 0.239 0.000 0.803 28 E CB -0.541 29.321 29.700 0.270 0.000 0.750 28 E HN 0.680 nan 8.360 nan 0.000 0.448 29 L N -0.168 121.195 121.223 0.232 0.000 2.017 29 L HA -0.180 4.160 4.340 0.000 0.000 0.208 29 L C 2.539 179.419 176.870 0.017 0.000 1.073 29 L CA 1.240 56.158 54.840 0.131 0.000 0.745 29 L CB -0.422 41.709 42.059 0.120 0.000 0.894 29 L HN 0.072 nan 8.230 nan 0.000 0.432 30 F N 0.481 120.245 119.950 -0.309 0.000 2.102 30 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 30 F C 2.776 178.492 175.800 -0.140 0.000 1.105 30 F CA 1.865 59.676 58.000 -0.316 0.000 1.239 30 F CB -0.124 38.558 39.000 -0.530 0.000 0.991 30 F HN 0.067 nan 8.300 nan 0.000 0.474 31 Q N -1.234 118.713 119.800 0.244 0.000 2.234 31 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 31 Q C 1.800 177.813 176.000 0.022 0.000 0.980 31 Q CA 2.077 57.985 55.803 0.174 0.000 0.869 31 Q CB -0.238 28.601 28.738 0.168 0.000 0.912 31 Q HN 0.721 nan 8.270 nan 0.000 0.436 32 H N -1.694 117.282 119.070 -0.158 0.000 2.422 32 H HA 0.104 4.660 4.556 0.000 0.000 0.303 32 H C 0.978 175.986 175.328 -0.532 0.000 1.033 32 H CA 1.008 56.846 56.048 -0.350 0.000 1.335 32 H CB -0.068 29.394 29.762 -0.501 0.000 1.458 32 H HN 0.225 nan 8.280 nan 0.000 0.556 33 F N 0.100 119.785 119.950 -0.442 0.000 2.569 33 F HA 0.220 4.747 4.527 -0.000 0.000 0.295 33 F C 2.545 178.076 175.800 -0.448 0.000 1.115 33 F CA 0.475 58.188 58.000 -0.479 0.000 1.450 33 F CB -0.025 38.740 39.000 -0.392 0.000 1.107 33 F HN 0.325 nan 8.300 nan 0.000 0.563 34 A N 1.156 123.722 122.820 -0.424 0.000 1.865 34 A HA -0.136 4.184 4.320 0.000 0.000 0.217 34 A C -0.266 177.116 177.584 -0.336 0.000 1.191 34 A CA 1.626 53.312 52.037 -0.585 0.000 0.623 34 A CB -1.967 16.210 19.000 -1.372 0.000 0.826 34 A HN 0.179 nan 8.150 nan 0.000 0.444 35 P HA -0.133 nan 4.420 nan 0.000 0.218 35 P C 1.144 178.361 177.300 -0.138 0.000 1.148 35 P CA 1.450 64.442 63.100 -0.180 0.000 0.822 35 P CB -0.025 31.577 31.700 -0.163 0.000 0.784 36 K N -0.874 119.420 120.400 -0.176 0.000 2.116 36 K HA -0.011 4.309 4.320 0.000 0.000 0.203 36 K C 1.895 178.520 176.600 0.040 0.000 1.052 36 K CA 0.827 57.062 56.287 -0.086 0.000 0.952 36 K CB -0.588 31.816 32.500 -0.160 0.000 0.729 36 K HN -0.008 nan 8.250 nan 0.000 0.446 37 V N 1.925 121.842 119.914 0.006 0.000 2.427 37 V HA -0.238 3.882 4.120 0.000 0.000 0.248 37 V C 2.312 178.474 176.094 0.112 0.000 1.051 37 V CA 1.603 63.951 62.300 0.079 0.000 1.048 37 V CB -0.286 31.528 31.823 -0.014 0.000 0.666 37 V HN 0.304 nan 8.190 nan 0.000 0.456 38 K N 0.266 120.678 120.400 0.019 0.000 2.001 38 K HA -0.115 4.205 4.320 0.000 0.000 0.208 38 K C 2.184 178.800 176.600 0.026 0.000 1.048 38 K CA 1.603 57.898 56.287 0.013 0.000 0.932 38 K CB -0.649 31.835 32.500 -0.028 0.000 0.715 38 K HN 0.448 nan 8.250 nan 0.000 0.437 39 G N 0.535 109.348 108.800 0.022 0.000 2.442 39 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 39 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 39 G C 1.330 176.245 174.900 0.026 0.000 1.141 39 G CA 0.759 45.863 45.100 0.006 0.000 0.763 39 G HN 0.392 nan 8.290 nan 0.000 0.554 40 F N 1.016 120.969 119.950 0.005 0.000 2.084 40 F HA 0.210 4.737 4.527 0.000 0.000 0.296 40 F C 1.584 177.440 175.800 0.094 0.000 1.111 40 F CA 0.278 58.329 58.000 0.085 0.000 1.224 40 F CB -0.350 38.739 39.000 0.148 0.000 0.991 40 F HN -0.059 nan 8.300 nan 0.000 0.471 44 S N 0.284 115.776 115.700 -0.346 0.000 2.555 44 S HA 0.060 4.530 4.470 0.000 0.000 0.230 44 S C 1.126 175.683 174.600 -0.072 0.000 0.978 44 S CA 1.179 59.306 58.200 -0.122 0.000 0.934 44 S CB 0.578 63.715 63.200 -0.106 0.000 0.766 44 S HN 0.603 nan 8.310 nan 0.000 0.533 45 G N 0.795 109.532 108.800 -0.106 0.000 2.154 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.186 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.186 45 G C 0.025 174.896 174.900 -0.048 0.000 1.000 45 G CA -0.096 44.965 45.100 -0.065 0.000 0.664 45 G HN 0.424 nan 8.290 nan 0.000 0.513 46 S N -0.531 115.138 115.700 -0.052 0.000 2.617 46 S HA 0.683 5.153 4.470 0.000 0.000 0.283 46 S C 0.757 175.336 174.600 -0.033 0.000 1.189 46 S CA -0.487 57.694 58.200 -0.032 0.000 1.036 46 S CB 2.247 65.436 63.200 -0.019 0.000 1.014 46 S HN 0.593 nan 8.310 nan 0.000 0.522 47 V N 2.679 122.579 119.914 -0.022 0.000 2.881 47 V HA 0.202 4.322 4.120 0.000 0.000 0.303 47 V C 1.539 177.623 176.094 -0.017 0.000 1.070 47 V CA 0.100 62.387 62.300 -0.020 0.000 1.074 47 V CB 0.870 32.685 31.823 -0.014 0.000 1.012 47 V HN 1.113 nan 8.190 nan 0.000 0.482 48 A N 2.944 125.754 122.820 -0.017 0.000 2.042 48 A HA -0.189 4.131 4.320 0.000 0.000 0.222 48 A C 2.286 179.867 177.584 -0.004 0.000 1.167 48 A CA 2.436 54.466 52.037 -0.012 0.000 0.649 48 A CB -0.584 18.409 19.000 -0.012 0.000 0.809 48 A HN 1.084 nan 8.150 nan 0.000 0.457 49 S N -1.255 114.444 115.700 -0.001 0.000 2.421 49 S HA -0.090 4.380 4.470 0.000 0.000 0.224 49 S C 1.911 176.515 174.600 0.007 0.000 1.035 49 S CA 0.773 58.976 58.200 0.005 0.000 0.953 49 S CB -0.417 62.786 63.200 0.005 0.000 0.810 49 S HN 0.675 nan 8.310 nan 0.000 0.497 50 Q N 1.367 121.169 119.800 0.003 0.000 2.084 50 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 50 Q C 2.598 178.603 176.000 0.008 0.000 0.978 50 Q CA 1.468 57.274 55.803 0.005 0.000 0.844 50 Q CB -0.526 28.213 28.738 0.002 0.000 0.898 50 Q HN 0.754 nan 8.270 nan 0.000 0.426 51 A N 1.354 124.177 122.820 0.005 0.000 1.873 51 A HA -0.251 4.069 4.320 0.000 0.000 0.215 51 A C 1.943 179.533 177.584 0.009 0.000 1.186 51 A CA 1.679 53.721 52.037 0.008 0.000 0.616 51 A CB -0.528 18.471 19.000 -0.001 0.000 0.823 51 A HN 0.443 nan 8.150 nan 0.000 0.442 52 E N 0.018 120.223 120.200 0.009 0.000 2.077 52 E HA -0.272 4.078 4.350 0.000 0.000 0.193 52 E C 1.922 178.541 176.600 0.030 0.000 0.989 52 E CA 1.619 58.029 56.400 0.017 0.000 0.800 52 E CB -0.172 29.542 29.700 0.023 0.000 0.746 52 E HN 0.634 nan 8.360 nan 0.000 0.452 53 E N 0.613 120.829 120.200 0.027 0.000 2.038 53 E HA -0.228 4.122 4.350 0.000 0.000 0.195 53 E C 2.081 178.699 176.600 0.031 0.000 1.000 53 E CA 1.882 58.301 56.400 0.031 0.000 0.803 53 E CB -1.113 28.600 29.700 0.021 0.000 0.750 53 E HN 0.358 nan 8.360 nan 0.000 0.448 54 C N 0.137 119.449 119.300 0.021 0.000 2.446 54 C HA 0.222 4.682 4.460 0.000 0.000 0.277 54 C C 2.801 177.797 174.990 0.011 0.000 1.275 54 C CA 1.166 60.193 59.018 0.015 0.000 1.727 54 C CB -1.504 26.244 27.740 0.014 0.000 2.010 54 C HN 0.626 nan 8.230 nan 0.000 0.486 55 A N 0.193 123.015 122.820 0.004 0.000 1.869 55 A HA -0.322 3.998 4.320 0.000 0.000 0.218 55 A C 2.032 179.613 177.584 -0.004 0.000 1.203 55 A CA 2.316 54.333 52.037 -0.034 0.000 0.638 55 A CB -1.045 17.915 19.000 -0.067 0.000 0.831 55 A HN 0.801 nan 8.150 nan 0.000 0.450 56 Q N -1.238 118.606 119.800 0.072 0.000 2.135 56 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 56 Q C 1.834 177.934 176.000 0.167 0.000 0.981 56 Q CA 1.730 57.654 55.803 0.201 0.000 0.856 56 Q CB -0.264 28.593 28.738 0.198 0.000 0.902 56 Q HN 0.832 nan 8.270 nan 0.000 0.425 57 D N -0.336 120.117 120.400 0.088 0.000 2.149 57 D HA -0.058 4.582 4.640 0.000 0.000 0.201 57 D C 0.484 176.814 176.300 0.050 0.000 0.972 57 D CA 0.209 54.248 54.000 0.065 0.000 0.835 57 D CB 0.357 41.176 40.800 0.032 0.000 0.966 57 D HN -0.096 nan 8.370 nan 0.000 0.476 61 T N 0.495 115.135 114.554 0.143 0.000 2.821 61 T HA -0.068 4.282 4.350 0.000 0.000 0.267 61 T C 1.825 176.598 174.700 0.122 0.000 1.046 61 T CA 1.813 63.964 62.100 0.085 0.000 1.139 61 T CB -0.281 68.567 68.868 -0.033 0.000 0.871 61 T HN 0.202 nan 8.240 nan 0.000 0.454 62 V N 0.980 120.984 119.914 0.150 0.000 2.380 62 V HA -0.181 3.939 4.120 0.000 0.000 0.251 62 V C 2.040 178.388 176.094 0.424 0.000 1.063 62 V CA 1.465 63.919 62.300 0.257 0.000 1.055 62 V CB -0.563 31.441 31.823 0.302 0.000 0.657 62 V HN 0.698 nan 8.190 nan 0.000 0.455 63 W N 0.337 121.772 121.300 0.224 0.000 2.418 63 W HA -0.113 4.547 4.660 0.000 0.000 0.292 63 W C 2.198 178.761 176.519 0.074 0.000 1.213 63 W CA 1.567 58.968 57.345 0.093 0.000 1.283 63 W CB -0.126 29.200 29.460 -0.223 0.000 1.119 63 W HN 0.310 nan 8.180 nan 0.000 0.542 64 Q N 0.184 120.116 119.800 0.221 0.000 2.062 64 Q HA -0.125 4.215 4.340 0.000 0.000 0.196 64 Q C 1.717 177.761 176.000 0.073 0.000 0.967 64 Q CA 1.025 56.910 55.803 0.137 0.000 0.832 64 Q CB -0.125 28.714 28.738 0.167 0.000 0.899 64 Q HN -0.011 nan 8.270 nan 0.000 0.442 65 K N 0.217 120.668 120.400 0.086 0.000 2.469 65 K HA 0.213 4.533 4.320 0.000 0.000 0.201 65 K C 1.373 177.989 176.600 0.027 0.000 1.028 65 K CA 0.311 56.580 56.287 -0.029 0.000 1.170 65 K CB 0.333 32.904 32.500 0.119 0.000 0.874 65 K HN 0.113 nan 8.250 nan 0.000 0.507 66 A N 2.499 125.360 122.820 0.069 0.000 1.971 66 A HA -0.261 4.059 4.320 0.000 0.000 0.222 66 A C 2.049 179.545 177.584 -0.146 0.000 1.182 66 A CA 1.984 54.017 52.037 -0.007 0.000 0.649 66 A CB -0.971 17.960 19.000 -0.114 0.000 0.818 66 A HN 0.608 nan 8.150 nan 0.000 0.458 67 H N -0.923 118.085 119.070 -0.104 0.000 2.491 67 H HA 0.044 4.600 4.556 -0.000 0.000 0.290 67 H C 1.673 176.923 175.328 -0.130 0.000 1.050 67 H CA 1.284 57.236 56.048 -0.159 0.000 1.309 67 H CB -0.637 28.974 29.762 -0.252 0.000 1.392 67 H HN 0.483 nan 8.280 nan 0.000 0.554 68 L N 0.044 121.022 121.223 -0.409 0.000 2.465 68 L HA 0.011 4.351 4.340 0.000 0.000 0.224 68 L C 0.698 177.469 176.870 -0.165 0.000 1.145 68 L CA -0.106 54.679 54.840 -0.091 0.000 0.834 68 L CB -0.346 41.772 42.059 0.099 0.000 0.944 68 L HN 0.055 nan 8.230 nan 0.000 0.451 69 F N 1.601 121.120 119.950 -0.719 0.000 2.495 69 F HA 0.135 4.662 4.527 0.000 0.000 0.365 69 F C 0.247 175.786 175.800 -0.435 0.000 1.090 69 F CA -0.609 56.743 58.000 -1.080 0.000 1.235 69 F CB 0.373 38.519 39.000 -1.423 0.000 1.119 69 F HN -0.158 nan 8.300 nan 0.000 0.562 70 D N 8.649 128.327 120.400 -1.204 0.000 2.420 70 D HA 0.268 4.908 4.640 0.000 0.000 0.255 70 D C -2.024 173.636 176.300 -1.067 0.000 1.185 70 D CA -2.224 51.322 54.000 -0.757 0.000 0.904 70 D CB 1.668 42.360 40.800 -0.179 0.000 1.102 70 D HN 0.278 nan 8.370 nan 0.000 0.534 71 P HA -0.102 nan 4.420 nan 0.000 0.236 71 P C 0.852 178.007 177.300 -0.241 0.000 1.172 71 P CA 0.553 63.335 63.100 -0.530 0.000 0.759 71 P CB 0.245 31.855 31.700 -0.150 0.000 0.843 72 S N -1.224 114.335 115.700 -0.235 0.000 2.503 72 S HA 0.157 4.627 4.470 0.000 0.000 0.215 72 S C 1.899 176.469 174.600 -0.048 0.000 1.003 72 S CA -0.206 57.934 58.200 -0.101 0.000 0.910 72 S CB -0.290 62.873 63.200 -0.061 0.000 0.790 72 S HN 0.085 nan 8.310 nan 0.000 0.514 73 R N 0.657 121.111 120.500 -0.077 0.000 2.335 73 R HA 0.587 4.927 4.340 0.000 0.000 0.210 73 R C 0.157 176.458 176.300 0.001 0.000 0.892 73 R CA 0.619 56.707 56.100 -0.021 0.000 1.048 73 R CB 1.006 31.306 30.300 -0.001 0.000 1.067 73 R HN 0.458 nan 8.270 nan 0.000 0.524 74 A N 0.321 123.128 122.820 -0.021 0.000 2.608 74 A HA 0.418 4.738 4.320 0.000 0.000 0.292 74 A C -0.642 177.064 177.584 0.203 0.000 1.066 74 A CA -0.781 51.315 52.037 0.099 0.000 0.676 74 A CB 1.090 20.198 19.000 0.179 0.000 1.277 74 A HN 0.119 nan 8.150 nan 0.000 0.413 75 S N -0.014 115.829 115.700 0.238 0.000 2.614 75 S HA 0.424 4.894 4.470 0.000 0.000 0.265 75 S C 1.064 175.892 174.600 0.380 0.000 1.303 75 S CA 0.058 58.431 58.200 0.289 0.000 1.000 75 S CB 1.002 64.318 63.200 0.193 0.000 0.935 75 S HN 1.213 nan 8.310 nan 0.000 0.551 76 V N 1.411 121.468 119.914 0.238 0.000 2.427 76 V HA -0.108 4.012 4.120 0.000 0.000 0.248 76 V C 2.874 178.846 176.094 -0.203 0.000 1.051 76 V CA 2.094 64.322 62.300 -0.119 0.000 1.048 76 V CB -1.688 29.943 31.823 -0.319 0.000 0.666 76 V HN 1.014 nan 8.190 nan 0.000 0.456 77 A N -0.605 122.134 122.820 -0.136 0.000 1.972 77 A HA -0.217 4.103 4.320 0.000 0.000 0.219 77 A C 2.397 179.952 177.584 -0.048 0.000 1.169 77 A CA 2.443 54.376 52.037 -0.172 0.000 0.635 77 A CB -0.778 18.320 19.000 0.163 0.000 0.810 77 A HN 0.481 nan 8.150 nan 0.000 0.446 78 T N -1.886 112.716 114.554 0.080 0.000 2.732 78 T HA -0.147 4.203 4.350 0.000 0.000 0.261 78 T C 1.460 176.299 174.700 0.232 0.000 1.040 78 T CA 1.436 63.628 62.100 0.154 0.000 1.145 78 T CB -0.305 68.662 68.868 0.164 0.000 0.866 78 T HN 0.723 nan 8.240 nan 0.000 0.427 79 W N 1.856 123.203 121.300 0.077 0.000 2.317 79 W HA -0.114 4.546 4.660 0.000 0.000 0.318 79 W C 1.874 178.363 176.519 -0.050 0.000 1.227 79 W CA 0.864 58.256 57.345 0.079 0.000 1.269 79 W CB -0.856 28.734 29.460 0.217 0.000 1.155 79 W HN 0.203 nan 8.180 nan 0.000 0.484 80 I N -0.109 120.370 120.570 -0.152 0.000 2.194 80 I HA -0.352 3.818 4.170 0.000 0.000 0.246 80 I C 2.485 178.429 176.117 -0.288 0.000 1.093 80 I CA 1.853 62.927 61.300 -0.377 0.000 1.355 80 I CB -0.831 36.867 38.000 -0.503 0.000 1.046 80 I HN 0.029 nan 8.210 nan 0.000 0.413 81 F N 1.467 121.243 119.950 -0.291 0.000 2.171 81 F HA -0.223 4.304 4.527 0.000 0.000 0.300 81 F C 2.443 178.129 175.800 -0.191 0.000 1.090 81 F CA 1.876 59.703 58.000 -0.289 0.000 1.293 81 F CB -0.795 38.020 39.000 -0.308 0.000 1.013 81 F HN -0.090 nan 8.300 nan 0.000 0.486 82 T N 1.567 115.874 114.554 -0.411 0.000 2.720 82 T HA -0.175 4.175 4.350 0.000 0.000 0.268 82 T C 2.116 176.543 174.700 -0.455 0.000 1.037 82 T CA 2.108 63.952 62.100 -0.426 0.000 1.144 82 T CB -0.404 68.353 68.868 -0.186 0.000 0.864 82 T HN 0.324 nan 8.240 nan 0.000 0.444 83 I N 0.875 121.153 120.570 -0.487 0.000 2.546 83 I HA -0.051 4.119 4.170 0.000 0.000 0.255 83 I C 2.802 178.735 176.117 -0.307 0.000 1.163 83 I CA 0.626 61.677 61.300 -0.416 0.000 1.457 83 I CB -0.429 37.259 38.000 -0.520 0.000 1.092 83 I HN 0.180 nan 8.210 nan 0.000 0.434 84 A N 2.277 124.905 122.820 -0.320 0.000 1.855 84 A HA -0.225 4.095 4.320 0.000 0.000 0.215 84 A C 2.344 179.822 177.584 -0.177 0.000 1.191 84 A CA 1.992 53.915 52.037 -0.190 0.000 0.613 84 A CB -0.560 18.373 19.000 -0.111 0.000 0.829 84 A HN 0.486 nan 8.150 nan 0.000 0.442 85 R N 0.264 120.554 120.500 -0.349 0.000 2.115 85 R HA -0.031 4.309 4.340 0.000 0.000 0.230 85 R C 1.823 178.021 176.300 -0.170 0.000 1.111 85 R CA 1.709 57.667 56.100 -0.237 0.000 0.976 85 R CB -0.974 29.093 30.300 -0.389 0.000 0.870 85 R HN 0.663 nan 8.270 nan 0.000 0.445 86 N N 0.724 119.295 118.700 -0.214 0.000 2.188 86 N HA -0.098 4.642 4.740 0.000 0.000 0.184 86 N C 0.526 175.977 175.510 -0.098 0.000 1.018 86 N CA 0.698 53.662 53.050 -0.143 0.000 0.858 86 N CB 0.186 38.576 38.487 -0.161 0.000 0.989 86 N HN 0.265 nan 8.380 nan 0.000 0.426 87 R N 0.541 120.980 120.500 -0.102 0.000 2.791 87 R HA 0.218 4.558 4.340 0.000 0.000 0.357 87 R C -0.456 175.821 176.300 -0.039 0.000 1.173 87 R CA -0.266 55.796 56.100 -0.064 0.000 1.060 87 R CB 0.620 30.879 30.300 -0.068 0.000 1.406 87 R HN 0.078 nan 8.270 nan 0.000 0.580 88 R N 1.202 121.683 120.500 -0.030 0.000 2.393 88 R HA 0.480 4.820 4.340 0.000 0.000 0.310 88 R C 0.049 176.348 176.300 -0.001 0.000 0.968 88 R CA -0.144 55.954 56.100 -0.004 0.000 0.867 88 R CB 0.962 31.273 30.300 0.018 0.000 1.124 88 R HN 0.053 nan 8.270 nan 0.000 0.450 95 D N 0.038 120.436 120.400 -0.003 0.000 2.383 95 D HA 0.634 5.274 4.640 0.000 0.000 0.186 95 D C -0.436 175.862 176.300 -0.005 0.000 1.030 95 D CA 0.262 54.260 54.000 -0.004 0.000 0.880 95 D CB 0.475 41.273 40.800 -0.003 0.000 3.531 95 D HN 1.509 nan 8.370 nan 0.000 0.473 96 R N -0.387 120.109 120.500 -0.008 0.000 3.652 96 R HA 0.547 4.887 4.340 0.000 0.000 0.274 96 R C -2.112 174.180 176.300 -0.014 0.000 0.967 96 R CA -0.200 55.894 56.100 -0.010 0.000 0.907 96 R CB 1.057 31.353 30.300 -0.006 0.000 1.311 96 R HN 0.905 nan 8.270 nan 0.000 0.552 97 Q N 2.629 122.419 119.800 -0.018 0.000 3.550 97 Q HA 0.441 4.781 4.340 0.000 0.000 0.206 97 Q C -2.628 173.361 176.000 -0.019 0.000 0.891 97 Q CA -1.514 54.276 55.803 -0.022 0.000 0.737 97 Q CB 1.490 30.206 28.738 -0.038 0.000 1.417 97 Q HN 0.396 nan 8.270 nan 0.000 0.460 98 P HA -0.012 nan 4.420 nan 0.000 0.263 98 P C -1.139 176.159 177.300 -0.004 0.000 1.195 98 P CA 0.396 63.493 63.100 -0.005 0.000 0.762 98 P CB 0.449 32.148 31.700 -0.002 0.000 0.799 99 E N 3.931 124.132 120.200 0.001 0.000 2.256 99 E HA 0.593 4.943 4.350 0.000 0.000 0.267 99 E C -2.211 174.399 176.600 0.015 0.000 0.892 99 E CA -2.237 54.167 56.400 0.007 0.000 0.775 99 E CB 0.402 30.105 29.700 0.005 0.000 1.207 99 E HN 0.275 nan 8.360 nan 0.000 0.420 100 P HA -0.031 nan 4.420 nan 0.000 0.270 100 P C -0.371 176.939 177.300 0.018 0.000 1.227 100 P CA -0.234 62.874 63.100 0.014 0.000 0.788 100 P CB 0.585 32.293 31.700 0.014 0.000 0.926 101 E N 0.405 120.607 120.200 0.003 0.000 2.534 101 E HA -0.084 4.266 4.350 0.000 0.000 0.264 101 E C -0.409 176.188 176.600 -0.006 0.000 0.981 101 E CA 0.127 56.523 56.400 -0.007 0.000 0.948 101 E CB 0.081 29.759 29.700 -0.036 0.000 0.934 101 E HN 0.240 nan 8.360 nan 0.000 0.459 102 D N 4.710 125.117 120.400 0.013 0.000 2.374 102 D HA 0.120 4.760 4.640 0.000 0.000 0.240 102 D C -0.494 175.714 176.300 -0.152 0.000 1.229 102 D CA 0.180 54.211 54.000 0.052 0.000 0.895 102 D CB 0.273 41.218 40.800 0.242 0.000 1.046 102 D HN 0.318 nan 8.370 nan 0.000 0.498 103 L N 4.529 125.667 121.223 -0.142 0.000 2.259 103 L HA 0.368 4.708 4.340 0.000 0.000 0.288 103 L C -0.412 176.330 176.870 -0.212 0.000 1.051 103 L CA -0.824 53.834 54.840 -0.303 0.000 0.824 103 L CB -0.203 41.725 42.059 -0.217 0.000 1.206 103 L HN 0.193 nan 8.230 nan 0.000 0.429 104 F N 0.095 119.971 119.950 -0.123 0.000 2.603 104 F HA 0.637 5.164 4.527 0.000 0.000 0.317 104 F C -1.172 174.519 175.800 -0.181 0.000 1.066 104 F CA -2.040 55.909 58.000 -0.085 0.000 0.941 104 F CB 0.637 39.671 39.000 0.057 0.000 1.291 104 F HN 0.116 nan 8.300 nan 0.000 0.472 105 W N 1.686 123.110 121.300 0.208 0.000 2.316 105 W HA 0.642 5.302 4.660 0.000 0.000 0.311 105 W C 0.617 177.236 176.519 0.166 0.000 1.217 105 W CA -0.212 57.142 57.345 0.015 0.000 1.199 105 W CB 1.195 30.567 29.460 -0.146 0.000 1.202 105 W HN 0.893 nan 8.180 nan 0.000 0.528 106 G N 3.331 112.337 108.800 0.344 0.000 2.616 106 G HA2 0.212 4.172 3.960 0.000 0.000 0.268 106 G HA3 0.212 4.172 3.960 0.000 0.000 0.268 106 G C -1.391 173.591 174.900 0.137 0.000 1.213 106 G CA -1.045 44.200 45.100 0.242 0.000 0.926 106 G HN 0.344 nan 8.290 nan 0.000 0.523 107 P HA -0.123 nan 4.420 nan 0.000 0.226 107 P C 0.796 178.128 177.300 0.053 0.000 1.146 107 P CA 1.380 64.490 63.100 0.015 0.000 0.773 107 P CB 0.105 31.788 31.700 -0.028 0.000 0.772 108 D N 0.019 120.482 120.400 0.105 0.000 2.117 108 D HA -0.086 4.554 4.640 0.000 0.000 0.197 108 D C 1.351 177.745 176.300 0.157 0.000 0.987 108 D CA 1.651 55.732 54.000 0.134 0.000 0.829 108 D CB -0.612 40.300 40.800 0.186 0.000 0.961 108 D HN 0.281 nan 8.370 nan 0.000 0.460 109 S N -0.911 114.906 115.700 0.195 0.000 2.998 109 S HA 0.680 5.150 4.470 0.000 0.000 0.321 109 S C -1.046 173.571 174.600 0.027 0.000 1.171 109 S CA -0.922 57.378 58.200 0.166 0.000 0.882 109 S CB 1.558 64.975 63.200 0.362 0.000 1.301 109 S HN 0.076 nan 8.310 nan 0.000 0.629 110 E N 0.616 120.708 120.200 -0.179 0.000 2.390 110 E HA 0.496 4.846 4.350 0.000 0.000 0.280 110 E C -2.986 172.950 176.600 -1.106 0.000 0.992 110 E CA -1.706 54.334 56.400 -0.600 0.000 0.790 110 E CB 2.122 31.611 29.700 -0.351 0.000 1.248 110 E HN 0.479 nan 8.360 nan 0.000 0.447 111 P HA 0.089 nan 4.420 nan 0.000 0.273 111 P C -0.595 176.382 177.300 -0.538 0.000 1.250 111 P CA -0.058 62.258 63.100 -1.306 0.000 0.793 111 P CB -0.000 31.109 31.700 -0.986 0.000 1.011 112 D N 0.478 120.712 120.400 -0.276 0.000 2.383 112 D HA 0.020 4.660 4.640 0.000 0.000 0.252 112 D C 1.278 177.517 176.300 -0.102 0.000 1.166 112 D CA -0.237 53.683 54.000 -0.134 0.000 0.879 112 D CB 0.020 40.793 40.800 -0.045 0.000 1.164 112 D HN 0.302 nan 8.370 nan 0.000 0.462 113 Q N 0.985 120.736 119.800 -0.081 0.000 2.173 113 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 113 Q C 2.669 178.683 176.000 0.023 0.000 0.989 113 Q CA 2.438 58.217 55.803 -0.041 0.000 0.872 113 Q CB -0.273 28.439 28.738 -0.042 0.000 0.909 113 Q HN 0.809 nan 8.270 nan 0.000 0.420 114 A N 0.683 123.519 122.820 0.026 0.000 1.877 114 A HA -0.225 4.095 4.320 0.000 0.000 0.216 114 A C 1.799 179.444 177.584 0.102 0.000 1.186 114 A CA 1.719 53.811 52.037 0.092 0.000 0.620 114 A CB -0.596 18.438 19.000 0.058 0.000 0.822 114 A HN 0.296 nan 8.150 nan 0.000 0.443 115 D N -0.206 120.216 120.400 0.037 0.000 2.123 115 D HA -0.117 4.523 4.640 0.000 0.000 0.196 115 D C 2.106 178.409 176.300 0.005 0.000 0.992 115 D CA 1.589 55.601 54.000 0.020 0.000 0.833 115 D CB -0.253 40.550 40.800 0.005 0.000 0.954 115 D HN 0.232 nan 8.370 nan 0.000 0.455 116 V N 0.755 120.664 119.914 -0.008 0.000 2.307 116 V HA -0.259 3.861 4.120 0.000 0.000 0.245 116 V C 2.264 178.382 176.094 0.040 0.000 1.045 116 V CA 1.376 63.668 62.300 -0.013 0.000 1.024 116 V CB -0.714 31.086 31.823 -0.039 0.000 0.651 116 V HN 0.181 nan 8.190 nan 0.000 0.449 117 Y N 1.422 121.706 120.300 -0.026 0.000 2.224 117 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 117 Y C 1.647 177.546 175.900 -0.002 0.000 1.146 117 Y CA 1.050 59.143 58.100 -0.011 0.000 1.182 117 Y CB -0.092 38.358 38.460 -0.016 0.000 0.983 117 Y HN 0.269 nan 8.280 nan 0.000 0.524 121 Q N 1.275 120.951 119.800 -0.207 0.000 1.967 121 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 121 Q C 1.627 177.557 176.000 -0.116 0.000 0.985 121 Q CA 1.204 56.875 55.803 -0.220 0.000 0.839 121 Q CB 0.092 28.599 28.738 -0.385 0.000 0.906 121 Q HN 0.239 nan 8.270 nan 0.000 0.423 122 E N 0.947 121.086 120.200 -0.101 0.000 2.160 122 E HA -0.167 4.183 4.350 0.000 0.000 0.195 122 E C 1.660 178.240 176.600 -0.033 0.000 0.991 122 E CA 0.869 57.236 56.400 -0.055 0.000 0.810 122 E CB -0.292 29.383 29.700 -0.042 0.000 0.742 122 E HN 0.319 nan 8.360 nan 0.000 0.466 123 N N 0.006 118.690 118.700 -0.027 0.000 2.142 123 N HA -0.104 4.636 4.740 0.000 0.000 0.186 123 N C 1.603 177.113 175.510 -0.001 0.000 1.023 123 N CA 1.521 54.569 53.050 -0.003 0.000 0.852 123 N CB -0.090 38.410 38.487 0.022 0.000 0.998 123 N HN 0.116 nan 8.380 nan 0.000 0.424 124 A N 0.225 123.041 122.820 -0.007 0.000 1.969 124 A HA -0.022 4.298 4.320 0.000 0.000 0.218 124 A C 2.407 179.987 177.584 -0.008 0.000 1.169 124 A CA 1.826 53.863 52.037 0.001 0.000 0.635 124 A CB -1.026 17.972 19.000 -0.004 0.000 0.810 124 A HN 0.463 nan 8.150 nan 0.000 0.445 125 R N -0.259 120.229 120.500 -0.019 0.000 2.070 125 R HA -0.058 4.282 4.340 0.000 0.000 0.232 125 R C 2.132 178.425 176.300 -0.013 0.000 1.138 125 R CA 1.857 57.947 56.100 -0.017 0.000 0.936 125 R CB -1.691 28.596 30.300 -0.022 0.000 0.839 125 R HN 0.663 nan 8.270 nan 0.000 0.429 126 L N 0.532 121.746 121.223 -0.015 0.000 2.013 126 L HA -0.024 4.316 4.340 0.000 0.000 0.212 126 L C 2.605 179.461 176.870 -0.023 0.000 1.073 126 L CA 2.624 57.453 54.840 -0.019 0.000 0.753 126 L CB -1.183 40.861 42.059 -0.024 0.000 0.890 126 L HN 0.447 nan 8.230 nan 0.000 0.432 127 G N -0.981 107.808 108.800 -0.017 0.000 2.491 127 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 127 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 127 G C 1.787 176.683 174.900 -0.008 0.000 1.180 127 G CA 1.060 46.151 45.100 -0.013 0.000 0.774 127 G HN 0.382 nan 8.290 nan 0.000 0.562 128 R N 0.530 121.028 120.500 -0.003 0.000 2.091 128 R HA 0.020 4.360 4.340 0.000 0.000 0.238 128 R C 2.950 179.248 176.300 -0.002 0.000 1.136 128 R CA 1.659 57.759 56.100 0.000 0.000 0.959 128 R CB -0.518 29.782 30.300 0.001 0.000 0.856 128 R HN 0.350 nan 8.270 nan 0.000 0.437 129 A N 0.268 123.084 122.820 -0.006 0.000 1.898 129 A HA -0.076 4.244 4.320 0.000 0.000 0.216 129 A C 1.922 179.502 177.584 -0.007 0.000 1.181 129 A CA 1.317 53.351 52.037 -0.006 0.000 0.620 129 A CB -0.458 18.538 19.000 -0.007 0.000 0.819 129 A HN 0.315 nan 8.150 nan 0.000 0.442 130 I N -0.387 120.174 120.570 -0.015 0.000 3.334 130 I HA -0.030 4.140 4.170 0.000 0.000 0.282 130 I C 1.769 177.881 176.117 -0.008 0.000 1.313 130 I CA 0.638 61.927 61.300 -0.019 0.000 1.396 130 I CB -0.105 37.868 38.000 -0.046 0.000 1.054 130 I HN 0.309 nan 8.210 nan 0.000 0.495 131 A N 1.831 124.649 122.820 -0.003 0.000 2.465 131 A HA 0.221 4.541 4.320 0.000 0.000 0.255 131 A C 1.104 178.693 177.584 0.008 0.000 1.274 131 A CA -0.308 51.732 52.037 0.005 0.000 0.920 131 A CB -0.016 18.988 19.000 0.007 0.000 1.033 131 A HN 0.465 nan 8.150 nan 0.000 0.516 132 R N 0.033 120.537 120.500 0.006 0.000 2.570 132 R HA 0.400 4.740 4.340 0.000 0.000 0.246 132 R C -1.955 174.349 176.300 0.007 0.000 1.417 132 R CA -0.204 55.901 56.100 0.008 0.000 1.525 132 R CB -0.573 29.730 30.300 0.006 0.000 1.403 132 R HN 0.219 nan 8.270 nan 0.000 0.754 133 L N 2.440 123.668 121.223 0.009 0.000 2.313 133 L HA 0.566 4.906 4.340 0.000 0.000 0.283 133 L C -2.156 174.722 176.870 0.014 0.000 1.013 133 L CA -2.173 52.673 54.840 0.010 0.000 0.816 133 L CB 2.481 44.546 42.059 0.010 0.000 1.236 133 L HN 0.150 nan 8.230 nan 0.000 0.419 134 P HA -0.084 nan 4.420 nan 0.000 0.264 134 P C 0.273 177.584 177.300 0.018 0.000 1.179 134 P CA 0.150 63.258 63.100 0.014 0.000 0.763 134 P CB 0.648 32.356 31.700 0.013 0.000 0.806 135 E N 3.278 123.489 120.200 0.018 0.000 2.130 135 E HA -0.236 4.114 4.350 0.000 0.000 0.196 135 E C 1.885 178.500 176.600 0.025 0.000 0.998 135 E CA 2.051 58.464 56.400 0.022 0.000 0.806 135 E CB -0.722 28.989 29.700 0.019 0.000 0.738 135 E HN 0.506 nan 8.360 nan 0.000 0.459 136 A N -0.183 122.650 122.820 0.021 0.000 2.067 136 A HA -0.155 4.165 4.320 0.000 0.000 0.219 136 A C 1.890 179.489 177.584 0.025 0.000 1.158 136 A CA 1.405 53.455 52.037 0.022 0.000 0.661 136 A CB -0.194 18.817 19.000 0.017 0.000 0.801 136 A HN 0.324 nan 8.150 nan 0.000 0.452 137 Q N -1.617 118.197 119.800 0.025 0.000 2.394 137 Q HA 0.109 4.449 4.340 0.000 0.000 0.218 137 Q C 2.182 178.202 176.000 0.033 0.000 0.907 137 Q CA 0.203 56.022 55.803 0.027 0.000 0.919 137 Q CB 0.067 28.818 28.738 0.021 0.000 1.051 137 Q HN 0.642 nan 8.270 nan 0.000 0.538 138 R N 1.352 121.871 120.500 0.033 0.000 2.080 138 R HA -0.124 4.216 4.340 0.000 0.000 0.236 138 R C 2.137 178.471 176.300 0.056 0.000 1.137 138 R CA 1.518 57.641 56.100 0.038 0.000 0.943 138 R CB -0.265 30.059 30.300 0.039 0.000 0.846 138 R HN 0.216 nan 8.270 nan 0.000 0.431 139 A N 0.683 123.539 122.820 0.060 0.000 2.131 139 A HA -0.158 4.162 4.320 0.000 0.000 0.220 139 A C 1.952 179.580 177.584 0.073 0.000 1.158 139 A CA 0.996 53.079 52.037 0.077 0.000 0.665 139 A CB -0.416 18.620 19.000 0.061 0.000 0.795 139 A HN 0.363 nan 8.150 nan 0.000 0.460 140 L N -0.267 120.989 121.223 0.056 0.000 2.027 140 L HA -0.070 4.270 4.340 0.000 0.000 0.206 140 L C 2.279 179.185 176.870 0.060 0.000 1.074 140 L CA 1.703 56.572 54.840 0.049 0.000 0.745 140 L CB -0.363 41.719 42.059 0.037 0.000 0.898 140 L HN 0.444 nan 8.230 nan 0.000 0.433 141 I N -0.698 119.916 120.570 0.073 0.000 2.142 141 I HA -0.300 3.870 4.170 0.000 0.000 0.240 141 I C 2.351 178.539 176.117 0.118 0.000 1.078 141 I CA 1.426 62.802 61.300 0.126 0.000 1.343 141 I CB -0.522 37.533 38.000 0.091 0.000 1.046 141 I HN 0.285 nan 8.210 nan 0.000 0.405 142 E N 0.517 120.746 120.200 0.048 0.000 2.086 142 E HA -0.274 4.076 4.350 0.000 0.000 0.200 142 E C 2.337 178.999 176.600 0.103 0.000 1.012 142 E CA 1.167 57.571 56.400 0.007 0.000 0.812 142 E CB -0.170 29.716 29.700 0.309 0.000 0.743 142 E HN 0.271 nan 8.360 nan 0.000 0.453 143 R N 0.084 120.662 120.500 0.130 0.000 2.120 143 R HA -0.064 4.276 4.340 0.000 0.000 0.234 143 R C 2.096 178.424 176.300 0.046 0.000 1.123 143 R CA 1.202 57.368 56.100 0.110 0.000 0.975 143 R CB -0.581 29.764 30.300 0.074 0.000 0.866 143 R HN 0.208 nan 8.270 nan 0.000 0.446 144 A N -0.559 122.261 122.820 0.000 0.000 1.897 144 A HA -0.066 4.254 4.320 0.000 0.000 0.215 144 A C 1.846 179.291 177.584 -0.233 0.000 1.181 144 A CA 0.948 52.910 52.037 -0.125 0.000 0.620 144 A CB -0.460 18.432 19.000 -0.180 0.000 0.821 144 A HN 0.239 nan 8.150 nan 0.000 0.443 145 F N -1.761 118.082 119.950 -0.179 0.000 2.743 145 F HA 0.255 4.782 4.527 0.000 0.000 0.297 145 F C 0.658 176.335 175.800 -0.204 0.000 1.131 145 F CA -0.016 57.858 58.000 -0.210 0.000 1.426 145 F CB 0.032 38.812 39.000 -0.367 0.000 1.116 145 F HN 0.071 nan 8.300 nan 0.000 0.583 146 F N -0.593 119.444 119.950 0.145 0.000 2.635 146 F HA 0.610 5.137 4.527 0.000 0.000 0.362 146 F C 1.551 177.353 175.800 0.002 0.000 1.182 146 F CA -1.551 56.454 58.000 0.008 0.000 1.119 146 F CB -1.017 37.963 39.000 -0.033 0.000 1.713 146 F HN -0.189 nan 8.300 nan 0.000 0.512 161 P HA 0.853 nan 4.420 nan 0.000 0.292 161 P C -0.770 176.537 177.300 0.012 0.000 1.311 161 P CA -0.638 62.469 63.100 0.012 0.000 0.995 161 P CB 3.240 34.945 31.700 0.008 0.000 1.387 162 L N -0.532 120.698 121.223 0.012 0.000 4.139 162 L HA 0.169 4.509 4.340 0.000 0.000 0.423 162 L C 1.342 178.220 176.870 0.013 0.000 1.195 162 L CA 0.021 54.869 54.840 0.013 0.000 1.417 162 L CB -0.261 41.812 42.059 0.022 0.000 1.440 162 L HN 0.611 nan 8.230 nan 0.000 0.581 163 G N 0.407 109.213 108.800 0.010 0.000 2.403 163 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 163 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 163 G C 1.274 176.178 174.900 0.007 0.000 1.154 163 G CA 1.733 46.839 45.100 0.009 0.000 0.784 163 G HN 0.289 nan 8.290 nan 0.000 0.538 164 T N 1.163 115.720 114.554 0.004 0.000 2.732 164 T HA -0.071 4.279 4.350 0.000 0.000 0.261 164 T C 2.311 177.012 174.700 0.001 0.000 1.040 164 T CA 0.990 63.090 62.100 0.001 0.000 1.145 164 T CB -0.150 68.716 68.868 -0.003 0.000 0.866 164 T HN 0.156 nan 8.240 nan 0.000 0.427 165 I N 1.272 121.842 120.570 0.001 0.000 2.286 165 I HA -0.085 4.085 4.170 0.000 0.000 0.248 165 I C 2.422 178.546 176.117 0.011 0.000 1.115 165 I CA 1.445 62.747 61.300 0.003 0.000 1.392 165 I CB -0.222 37.781 38.000 0.005 0.000 1.065 165 I HN 0.085 nan 8.210 nan 0.000 0.418 166 K N 0.017 120.426 120.400 0.014 0.000 2.074 166 K HA -0.204 4.116 4.320 0.000 0.000 0.209 166 K C 2.145 178.754 176.600 0.015 0.000 1.048 166 K CA 1.997 58.294 56.287 0.018 0.000 0.926 166 K CB -0.151 32.359 32.500 0.018 0.000 0.713 166 K HN 0.370 nan 8.250 nan 0.000 0.444 167 S N 0.673 116.380 115.700 0.011 0.000 2.359 167 S HA -0.102 4.368 4.470 0.000 0.000 0.224 167 S C 1.843 176.450 174.600 0.012 0.000 1.035 167 S CA 0.973 59.179 58.200 0.010 0.000 1.018 167 S CB -0.231 62.973 63.200 0.008 0.000 0.876 167 S HN 0.312 nan 8.310 nan 0.000 0.448 168 R N 0.879 121.384 120.500 0.009 0.000 2.081 168 R HA 0.067 4.407 4.340 0.000 0.000 0.235 168 R C 2.205 178.515 176.300 0.017 0.000 1.131 168 R CA 0.985 57.091 56.100 0.009 0.000 0.960 168 R CB -0.916 29.384 30.300 -0.001 0.000 0.856 168 R HN 0.467 nan 8.270 nan 0.000 0.436 169 I N 0.052 120.633 120.570 0.018 0.000 2.202 169 I HA -0.267 3.903 4.170 0.000 0.000 0.242 169 I C 2.703 178.834 176.117 0.024 0.000 1.091 169 I CA 1.120 62.435 61.300 0.024 0.000 1.368 169 I CB -0.298 37.719 38.000 0.028 0.000 1.058 169 I HN 0.061 nan 8.210 nan 0.000 0.410 170 R N 1.097 121.608 120.500 0.019 0.000 2.094 170 R HA -0.213 4.127 4.340 0.000 0.000 0.239 170 R C 2.353 178.664 176.300 0.018 0.000 1.137 170 R CA 1.678 57.788 56.100 0.015 0.000 0.943 170 R CB -0.570 29.737 30.300 0.013 0.000 0.850 170 R HN 0.239 nan 8.270 nan 0.000 0.433 171 L N 0.230 121.466 121.223 0.022 0.000 1.989 171 L HA -0.126 4.214 4.340 0.000 0.000 0.211 171 L C 2.216 179.111 176.870 0.042 0.000 1.071 171 L CA 2.419 57.275 54.840 0.028 0.000 0.749 171 L CB -1.420 40.655 42.059 0.026 0.000 0.890 171 L HN 0.443 nan 8.230 nan 0.000 0.431 172 A N -0.520 122.329 122.820 0.047 0.000 1.978 172 A HA -0.215 4.105 4.320 0.000 0.000 0.220 172 A C 2.339 179.973 177.584 0.084 0.000 1.170 172 A CA 1.598 53.682 52.037 0.078 0.000 0.636 172 A CB -0.619 18.421 19.000 0.066 0.000 0.810 172 A HN 0.507 nan 8.150 nan 0.000 0.448 173 L N -0.634 120.614 121.223 0.041 0.000 2.056 173 L HA -0.185 4.155 4.340 0.000 0.000 0.207 173 L C 2.150 179.017 176.870 -0.005 0.000 1.078 173 L CA 1.432 56.277 54.840 0.007 0.000 0.749 173 L CB -0.495 41.562 42.059 -0.003 0.000 0.901 173 L HN 0.333 nan 8.230 nan 0.000 0.433 174 D N -0.293 120.114 120.400 0.011 0.000 2.106 174 D HA -0.201 4.439 4.640 0.000 0.000 0.191 174 D C 2.271 178.582 176.300 0.018 0.000 0.997 174 D CA 1.074 55.078 54.000 0.008 0.000 0.834 174 D CB -0.223 40.587 40.800 0.017 0.000 0.956 174 D HN 0.131 nan 8.370 nan 0.000 0.448 175 R N 0.618 121.155 120.500 0.062 0.000 2.112 175 R HA -0.127 4.213 4.340 0.000 0.000 0.242 175 R C 2.573 178.912 176.300 0.064 0.000 1.137 175 R CA 0.437 56.606 56.100 0.114 0.000 0.944 175 R CB -1.470 28.959 30.300 0.215 0.000 0.857 175 R HN 0.317 nan 8.270 nan 0.000 0.435 176 L N 1.167 122.364 121.223 -0.044 0.000 2.189 176 L HA -0.190 4.150 4.340 0.000 0.000 0.214 176 L C 2.431 179.143 176.870 -0.262 0.000 1.097 176 L CA 1.305 55.878 54.840 -0.444 0.000 0.764 176 L CB -0.033 41.723 42.059 -0.504 0.000 0.900 176 L HN 0.103 nan 8.230 nan 0.000 0.436 177 R N -0.353 120.071 120.500 -0.126 0.000 2.075 177 R HA -0.152 4.188 4.340 0.000 0.000 0.232 177 R C 2.344 178.608 176.300 -0.059 0.000 1.126 177 R CA 1.550 57.596 56.100 -0.091 0.000 0.963 177 R CB -1.132 29.133 30.300 -0.058 0.000 0.858 177 R HN 0.567 nan 8.270 nan 0.000 0.435 178 Q N 1.356 121.145 119.800 -0.019 0.000 2.364 178 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 178 Q C 1.111 177.099 176.000 -0.020 0.000 0.977 178 Q CA 1.413 57.215 55.803 -0.002 0.000 0.885 178 Q CB -0.795 27.969 28.738 0.044 0.000 0.941 178 Q HN 0.426 nan 8.270 nan 0.000 0.464 179 H N 0.000 118.991 119.070 -0.131 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 55.952 56.048 -0.160 0.000 1.023 179 H CB 0.000 29.552 29.762 -0.350 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496