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 2xgy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIMXXXXXXE YEPVGPGLIA AWLKQVQEHG LTHPATITYF GVISINFTSV DATA SEQUENCE DINMLLNVTP GXXAEKQLVI DKIKEKAIAW DEMHPPPPAD AAGPVPLTSD DATA SEQUENCE QIRGIGLSPE EAAGPRFADA RTLYRTWVLE ALQECQR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.254 177.300 -0.077 0.000 1.155 1 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 1 P CB 0.000 31.645 31.700 -0.091 0.000 0.726 2 I N 3.065 123.674 120.570 0.066 0.000 2.359 2 I HA 0.481 4.650 4.170 -0.002 0.000 0.294 2 I C 0.239 176.374 176.117 0.029 0.000 0.987 2 I CA -0.582 60.766 61.300 0.080 0.000 1.225 2 I CB 0.900 38.963 38.000 0.105 0.000 1.366 2 I HN 0.146 nan 8.210 nan 0.000 0.466 11 Y N 1.798 122.086 120.300 -0.021 0.000 2.319 11 Y HA 0.585 5.133 4.550 -0.003 0.000 0.328 11 Y C 0.242 176.119 175.900 -0.038 0.000 1.133 11 Y CA -0.089 57.991 58.100 -0.033 0.000 1.265 11 Y CB 1.085 39.522 38.460 -0.038 0.000 1.218 11 Y HN 0.625 nan 8.280 nan 0.000 0.508 12 E N 7.304 126.961 120.200 -0.906 0.000 2.293 12 E HA 0.359 4.708 4.350 -0.002 0.000 0.270 12 E C -2.764 173.178 176.600 -1.097 0.000 0.879 12 E CA -2.486 53.477 56.400 -0.728 0.000 0.756 12 E CB 1.860 31.350 29.700 -0.350 0.000 1.208 12 E HN 0.425 nan 8.360 nan 0.000 0.428 13 P HA -0.001 nan 4.420 nan 0.000 0.272 13 P C -0.474 176.644 177.300 -0.302 0.000 1.230 13 P CA -0.469 62.408 63.100 -0.372 0.000 0.788 13 P CB 0.460 32.092 31.700 -0.114 0.000 0.949 14 V N 1.728 121.488 119.914 -0.258 0.000 2.540 14 V HA 0.198 4.317 4.120 -0.002 0.000 0.297 14 V C 1.390 177.435 176.094 -0.083 0.000 1.024 14 V CA 0.520 62.702 62.300 -0.197 0.000 1.105 14 V CB -0.400 31.297 31.823 -0.210 0.000 0.938 14 V HN 0.739 nan 8.190 nan 0.000 0.482 15 G N 5.806 114.583 108.800 -0.039 0.000 2.539 15 G HA2 0.372 4.330 3.960 -0.002 0.000 0.258 15 G HA3 0.372 4.330 3.960 -0.002 0.000 0.258 15 G C -1.043 173.873 174.900 0.028 0.000 1.202 15 G CA -0.841 44.253 45.100 -0.010 0.000 0.851 15 G HN 0.607 nan 8.290 nan 0.000 0.556 16 P HA -0.097 nan 4.420 nan 0.000 0.218 16 P C 1.903 179.243 177.300 0.067 0.000 1.149 16 P CA 1.462 64.590 63.100 0.046 0.000 0.817 16 P CB 0.046 31.766 31.700 0.033 0.000 0.785 17 G N 0.856 109.691 108.800 0.060 0.000 2.446 17 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 17 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 17 G C 1.513 176.482 174.900 0.114 0.000 1.168 17 G CA 0.746 45.890 45.100 0.073 0.000 0.771 17 G HN 0.256 nan 8.290 nan 0.000 0.551 18 L N 0.689 121.986 121.223 0.125 0.000 2.109 18 L HA 0.193 4.532 4.340 -0.002 0.000 0.207 18 L C 2.645 179.666 176.870 0.251 0.000 1.086 18 L CA 1.094 56.046 54.840 0.186 0.000 0.760 18 L CB -0.403 41.752 42.059 0.161 0.000 0.910 18 L HN 0.272 nan 8.230 nan 0.000 0.437 19 I N -0.232 120.457 120.570 0.198 0.000 2.163 19 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 19 I C 2.586 178.856 176.117 0.255 0.000 1.085 19 I CA 1.347 62.789 61.300 0.237 0.000 1.347 19 I CB -0.649 37.444 38.000 0.156 0.000 1.044 19 I HN 0.362 nan 8.210 nan 0.000 0.408 20 A N 0.564 123.487 122.820 0.172 0.000 1.902 20 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 20 A C 2.517 180.181 177.584 0.134 0.000 1.181 20 A CA 1.853 53.965 52.037 0.127 0.000 0.623 20 A CB -0.806 18.244 19.000 0.084 0.000 0.818 20 A HN 0.446 nan 8.150 nan 0.000 0.443 21 A N -1.209 121.720 122.820 0.182 0.000 1.930 21 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 21 A C 2.106 179.815 177.584 0.209 0.000 1.175 21 A CA 1.260 53.402 52.037 0.176 0.000 0.627 21 A CB -0.893 18.255 19.000 0.247 0.000 0.815 21 A HN 0.878 nan 8.150 nan 0.000 0.443 22 W N 0.788 122.201 121.300 0.189 0.000 2.355 22 W HA -0.183 4.477 4.660 0.000 0.000 0.309 22 W C 1.559 178.138 176.519 0.098 0.000 1.206 22 W CA 1.661 59.141 57.345 0.225 0.000 1.284 22 W CB -0.361 29.268 29.460 0.281 0.000 1.145 22 W HN 0.294 nan 8.180 nan 0.000 0.502 23 L N 0.955 122.188 121.223 0.017 0.000 2.046 23 L HA -0.266 4.073 4.340 -0.002 0.000 0.208 23 L C 2.738 179.491 176.870 -0.194 0.000 1.077 23 L CA 1.888 56.642 54.840 -0.143 0.000 0.747 23 L CB -0.951 41.119 42.059 0.018 0.000 0.896 23 L HN -0.041 nan 8.230 nan 0.000 0.432 24 K N 0.030 120.357 120.400 -0.121 0.000 2.057 24 K HA -0.281 4.038 4.320 -0.002 0.000 0.207 24 K C 2.206 178.675 176.600 -0.219 0.000 1.049 24 K CA 1.710 57.913 56.287 -0.141 0.000 0.931 24 K CB 0.012 32.460 32.500 -0.088 0.000 0.714 24 K HN 0.096 nan 8.250 nan 0.000 0.440 25 Q N 0.624 120.260 119.800 -0.274 0.000 2.061 25 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 25 Q C 1.841 177.644 176.000 -0.329 0.000 0.984 25 Q CA 1.955 57.572 55.803 -0.308 0.000 0.846 25 Q CB -0.230 28.209 28.738 -0.498 0.000 0.902 25 Q HN 0.189 nan 8.270 nan 0.000 0.421 26 V N 0.650 120.257 119.914 -0.512 0.000 2.358 26 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 26 V C 2.457 178.385 176.094 -0.277 0.000 1.047 26 V CA 2.186 64.208 62.300 -0.465 0.000 1.035 26 V CB -0.712 30.726 31.823 -0.641 0.000 0.658 26 V HN 0.540 nan 8.190 nan 0.000 0.452 27 Q N -0.128 119.519 119.800 -0.255 0.000 2.084 27 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 27 Q C 2.166 178.033 176.000 -0.222 0.000 0.978 27 Q CA 2.038 57.726 55.803 -0.192 0.000 0.844 27 Q CB -0.033 28.609 28.738 -0.159 0.000 0.898 27 Q HN 0.723 nan 8.270 nan 0.000 0.426 28 E N -1.388 118.622 120.200 -0.317 0.000 2.299 28 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 28 E C 1.222 177.414 176.600 -0.680 0.000 0.998 28 E CA 0.588 56.686 56.400 -0.503 0.000 0.851 28 E CB 0.307 29.623 29.700 -0.640 0.000 0.795 28 E HN 0.503 nan 8.360 nan 0.000 0.492 29 H N -1.305 117.639 119.070 -0.210 0.000 3.457 29 H HA 0.276 4.830 4.556 -0.003 0.000 0.255 29 H C 0.771 176.035 175.328 -0.106 0.000 1.082 29 H CA 0.772 56.675 56.048 -0.243 0.000 1.189 29 H CB 1.712 31.171 29.762 -0.504 0.000 1.511 29 H HN 0.149 nan 8.280 nan 0.000 0.527 30 G N 1.407 110.190 108.800 -0.029 0.000 2.650 30 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.686 30 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.686 30 G C 0.329 175.214 174.900 -0.025 0.000 1.205 30 G CA -0.079 45.012 45.100 -0.014 0.000 0.781 30 G HN 0.183 nan 8.290 nan 0.000 0.648 31 L N 1.074 122.269 121.223 -0.047 0.000 2.083 31 L HA 0.114 4.452 4.340 -0.002 0.000 0.209 31 L C 2.749 179.642 176.870 0.038 0.000 1.083 31 L CA 3.579 58.395 54.840 -0.040 0.000 0.752 31 L CB -0.297 41.759 42.059 -0.005 0.000 0.899 31 L HN 1.349 nan 8.230 nan 0.000 0.433 32 T N -4.073 110.512 114.554 0.052 0.000 3.129 32 T HA 0.086 4.434 4.350 -0.002 0.000 0.267 32 T C 0.795 175.539 174.700 0.073 0.000 1.018 32 T CA -0.492 61.642 62.100 0.056 0.000 0.903 32 T CB -0.804 68.079 68.868 0.025 0.000 1.067 32 T HN 0.333 nan 8.240 nan 0.000 0.549 33 H N 2.803 121.879 119.070 0.011 0.000 2.897 33 H HA 0.124 4.678 4.556 -0.004 0.000 0.347 33 H C -1.848 173.488 175.328 0.015 0.000 1.068 33 H CA -1.274 54.780 56.048 0.010 0.000 1.426 33 H CB 1.555 31.325 29.762 0.015 0.000 1.410 33 H HN -0.026 nan 8.280 nan 0.000 0.597 34 P HA -0.151 nan 4.420 nan 0.000 0.216 34 P C 1.045 178.451 177.300 0.177 0.000 1.150 34 P CA 2.256 65.355 63.100 -0.002 0.000 0.843 34 P CB 0.020 31.644 31.700 -0.126 0.000 0.787 35 A N -1.194 121.876 122.820 0.417 0.000 1.930 35 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 35 A C 2.191 179.876 177.584 0.170 0.000 1.175 35 A CA 2.124 54.281 52.037 0.200 0.000 0.627 35 A CB -1.758 17.222 19.000 -0.034 0.000 0.815 35 A HN 0.156 nan 8.150 nan 0.000 0.443 36 T N 0.378 115.045 114.554 0.189 0.000 2.821 36 T HA -0.035 4.313 4.350 -0.002 0.000 0.267 36 T C 1.777 176.702 174.700 0.374 0.000 1.046 36 T CA 1.360 63.584 62.100 0.207 0.000 1.139 36 T CB -0.358 68.560 68.868 0.084 0.000 0.871 36 T HN 0.435 nan 8.240 nan 0.000 0.454 37 I N 1.278 122.016 120.570 0.280 0.000 2.226 37 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 37 I C 2.694 178.984 176.117 0.288 0.000 1.100 37 I CA 1.139 62.603 61.300 0.274 0.000 1.374 37 I CB -0.831 37.264 38.000 0.159 0.000 1.057 37 I HN 0.238 nan 8.210 nan 0.000 0.413 38 T N 0.074 114.762 114.554 0.224 0.000 2.720 38 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 38 T C 1.801 176.621 174.700 0.201 0.000 1.037 38 T CA 1.576 63.780 62.100 0.173 0.000 1.144 38 T CB -0.485 68.462 68.868 0.132 0.000 0.864 38 T HN 0.332 nan 8.240 nan 0.000 0.444 39 Y N 0.920 121.310 120.300 0.151 0.000 2.145 39 Y HA -0.127 4.423 4.550 -0.001 0.000 0.286 39 Y C 2.058 178.052 175.900 0.157 0.000 1.145 39 Y CA 1.083 59.276 58.100 0.154 0.000 1.148 39 Y CB -0.562 38.027 38.460 0.215 0.000 0.981 39 Y HN 0.225 nan 8.280 nan 0.000 0.507 40 F N 0.465 120.570 119.950 0.258 0.000 2.095 40 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 40 F C 2.353 178.041 175.800 -0.187 0.000 1.104 40 F CA 1.985 59.971 58.000 -0.023 0.000 1.232 40 F CB -0.941 38.106 39.000 0.077 0.000 0.987 40 F HN 0.057 nan 8.300 nan 0.000 0.475 41 G N -0.058 108.719 108.800 -0.038 0.000 2.440 41 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.218 41 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.218 41 G C 1.720 176.429 174.900 -0.319 0.000 1.154 41 G CA 1.337 46.342 45.100 -0.158 0.000 0.767 41 G HN 0.371 nan 8.290 nan 0.000 0.552 42 V N 2.182 121.924 119.914 -0.286 0.000 2.323 42 V HA -0.120 3.998 4.120 -0.002 0.000 0.244 42 V C 2.758 178.563 176.094 -0.481 0.000 1.041 42 V CA 1.650 63.763 62.300 -0.311 0.000 1.025 42 V CB -0.425 31.261 31.823 -0.229 0.000 0.656 42 V HN 0.631 nan 8.190 nan 0.000 0.451 43 I N 0.110 120.270 120.570 -0.682 0.000 2.676 43 I HA -0.078 4.090 4.170 -0.002 0.000 0.259 43 I C 2.169 177.501 176.117 -1.309 0.000 1.194 43 I CA 1.714 62.504 61.300 -0.850 0.000 1.473 43 I CB -0.538 36.942 38.000 -0.866 0.000 1.096 43 I HN 0.384 nan 8.210 nan 0.000 0.443 44 S N 0.764 115.691 115.700 -1.288 0.000 2.593 44 S HA 0.221 4.690 4.470 -0.002 0.000 0.217 44 S C 1.746 175.962 174.600 -0.640 0.000 0.966 44 S CA -0.150 57.245 58.200 -1.342 0.000 0.914 44 S CB -0.636 61.748 63.200 -1.360 0.000 0.776 44 S HN 0.522 nan 8.310 nan 0.000 0.523 45 I N 3.380 123.658 120.570 -0.486 0.000 2.194 45 I HA -0.229 3.940 4.170 -0.002 0.000 0.246 45 I C 1.864 177.906 176.117 -0.126 0.000 1.093 45 I CA 1.532 62.683 61.300 -0.247 0.000 1.355 45 I CB -0.444 37.437 38.000 -0.198 0.000 1.046 45 I HN 0.512 nan 8.210 nan 0.000 0.413 46 N N -0.066 118.585 118.700 -0.082 0.000 2.279 46 N HA 0.015 4.754 4.740 -0.002 0.000 0.226 46 N C -0.315 175.345 175.510 0.251 0.000 1.126 46 N CA -0.164 52.924 53.050 0.063 0.000 0.846 46 N CB -0.127 38.389 38.487 0.049 0.000 1.050 46 N HN 0.006 nan 8.380 nan 0.000 0.502 47 F N 1.825 121.716 119.950 -0.098 0.000 2.385 47 F HA 0.354 4.880 4.527 -0.003 0.000 0.336 47 F C 1.547 177.340 175.800 -0.012 0.000 1.100 47 F CA -1.318 56.642 58.000 -0.065 0.000 1.116 47 F CB 1.227 40.142 39.000 -0.142 0.000 1.166 47 F HN -0.063 nan 8.300 nan 0.000 0.511 48 T N -1.186 113.437 114.554 0.116 0.000 2.788 48 T HA 0.168 4.517 4.350 -0.002 0.000 0.280 48 T C 1.211 175.950 174.700 0.065 0.000 0.984 48 T CA -0.401 61.727 62.100 0.048 0.000 0.972 48 T CB 0.814 69.656 68.868 -0.045 0.000 1.039 48 T HN 0.443 nan 8.240 nan 0.000 0.530 49 S N -0.029 115.684 115.700 0.021 0.000 2.399 49 S HA -0.078 4.390 4.470 -0.002 0.000 0.231 49 S C 2.148 176.780 174.600 0.053 0.000 1.022 49 S CA 0.883 59.145 58.200 0.104 0.000 0.983 49 S CB -0.579 62.512 63.200 -0.182 0.000 0.803 49 S HN 0.565 nan 8.310 nan 0.000 0.480 50 V N 2.461 122.331 119.914 -0.074 0.000 2.407 50 V HA -0.176 3.942 4.120 -0.002 0.000 0.248 50 V C 2.046 178.107 176.094 -0.055 0.000 1.055 50 V CA 1.706 63.958 62.300 -0.080 0.000 1.049 50 V CB -0.668 31.067 31.823 -0.146 0.000 0.662 50 V HN 0.391 nan 8.190 nan 0.000 0.455 51 D N 0.123 120.458 120.400 -0.108 0.000 2.097 51 D HA -0.134 4.505 4.640 -0.002 0.000 0.195 51 D C 2.087 178.313 176.300 -0.124 0.000 0.989 51 D CA 1.386 55.196 54.000 -0.316 0.000 0.827 51 D CB -0.210 40.093 40.800 -0.828 0.000 0.966 51 D HN 0.393 nan 8.370 nan 0.000 0.456 52 I N 1.234 121.883 120.570 0.131 0.000 2.208 52 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 52 I C 1.900 178.132 176.117 0.191 0.000 1.097 52 I CA 0.854 62.323 61.300 0.282 0.000 1.363 52 I CB -0.201 37.979 38.000 0.299 0.000 1.051 52 I HN -0.057 nan 8.210 nan 0.000 0.413 53 N N 0.468 119.273 118.700 0.175 0.000 2.223 53 N HA -0.201 4.537 4.740 -0.002 0.000 0.185 53 N C 1.737 177.296 175.510 0.081 0.000 1.016 53 N CA 1.187 54.320 53.050 0.137 0.000 0.863 53 N CB -0.374 38.179 38.487 0.111 0.000 0.983 53 N HN 0.271 nan 8.380 nan 0.000 0.429 54 M N 0.943 120.567 119.600 0.040 0.000 2.065 54 M HA -0.077 4.401 4.480 -0.002 0.000 0.259 54 M C 1.710 178.045 176.300 0.059 0.000 1.069 54 M CA 1.444 56.760 55.300 0.027 0.000 1.110 54 M CB -0.546 32.037 32.600 -0.028 0.000 1.328 54 M HN 0.061 nan 8.290 nan 0.000 0.405 55 L N -0.802 120.438 121.223 0.028 0.000 2.046 55 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 55 L C 2.461 179.412 176.870 0.135 0.000 1.077 55 L CA 1.278 56.087 54.840 -0.051 0.000 0.747 55 L CB -0.901 40.920 42.059 -0.396 0.000 0.896 55 L HN 0.397 nan 8.230 nan 0.000 0.432 56 L N -0.291 121.003 121.223 0.119 0.000 2.017 56 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 56 L C 2.356 179.330 176.870 0.172 0.000 1.073 56 L CA 1.123 56.063 54.840 0.166 0.000 0.745 56 L CB -0.670 41.453 42.059 0.106 0.000 0.894 56 L HN 0.364 nan 8.230 nan 0.000 0.432 57 N N -0.009 118.770 118.700 0.133 0.000 2.244 57 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 57 N C 1.763 177.346 175.510 0.121 0.000 1.016 57 N CA 1.644 54.760 53.050 0.109 0.000 0.866 57 N CB -0.298 38.237 38.487 0.080 0.000 0.980 57 N HN 0.381 nan 8.380 nan 0.000 0.430 58 V N -1.952 118.058 119.914 0.159 0.000 3.306 58 V HA 0.104 4.223 4.120 -0.002 0.000 0.264 58 V C 0.641 176.842 176.094 0.179 0.000 1.149 58 V CA 0.324 62.721 62.300 0.161 0.000 1.143 58 V CB -1.117 30.815 31.823 0.182 0.000 0.767 58 V HN -0.047 nan 8.190 nan 0.000 0.476 59 T N 4.247 118.939 114.554 0.230 0.000 2.829 59 T HA 0.256 4.604 4.350 -0.002 0.000 0.293 59 T C -2.236 172.521 174.700 0.095 0.000 0.970 59 T CA -0.216 61.992 62.100 0.180 0.000 1.168 59 T CB 0.627 69.639 68.868 0.240 0.000 0.911 59 T HN 0.395 nan 8.240 nan 0.000 0.535 60 P HA 0.139 nan 4.420 nan 0.000 0.265 60 P C 0.733 178.050 177.300 0.029 0.000 1.187 60 P CA -0.038 63.080 63.100 0.030 0.000 0.766 60 P CB 0.345 32.047 31.700 0.005 0.000 0.820 65 E N 1.227 121.430 120.200 0.006 0.000 2.204 65 E HA -0.154 4.194 4.350 -0.002 0.000 0.194 65 E C 1.744 178.352 176.600 0.013 0.000 0.989 65 E CA 1.306 57.711 56.400 0.008 0.000 0.824 65 E CB -0.275 29.428 29.700 0.007 0.000 0.756 65 E HN 0.614 nan 8.360 nan 0.000 0.477 66 K N 0.845 121.255 120.400 0.018 0.000 2.026 66 K HA -0.253 4.065 4.320 -0.002 0.000 0.208 66 K C 2.357 178.974 176.600 0.028 0.000 1.048 66 K CA 1.752 58.056 56.287 0.030 0.000 0.929 66 K CB -0.000 32.523 32.500 0.039 0.000 0.713 66 K HN 0.002 nan 8.250 nan 0.000 0.439 67 Q N 1.101 120.915 119.800 0.023 0.000 2.124 67 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 67 Q C 1.967 177.977 176.000 0.017 0.000 0.977 67 Q CA 1.523 57.339 55.803 0.021 0.000 0.850 67 Q CB -0.216 28.532 28.738 0.017 0.000 0.901 67 Q HN 0.413 nan 8.270 nan 0.000 0.429 68 L N -1.081 120.149 121.223 0.012 0.000 2.046 68 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 68 L C 2.267 179.140 176.870 0.005 0.000 1.077 68 L CA 0.873 55.717 54.840 0.007 0.000 0.747 68 L CB -0.564 41.497 42.059 0.004 0.000 0.896 68 L HN 0.089 nan 8.230 nan 0.000 0.432 69 V N 0.019 119.936 119.914 0.006 0.000 2.295 69 V HA -0.270 3.848 4.120 -0.002 0.000 0.246 69 V C 2.452 178.551 176.094 0.008 0.000 1.049 69 V CA 1.396 63.696 62.300 -0.000 0.000 1.024 69 V CB -0.346 31.474 31.823 -0.005 0.000 0.648 69 V HN 0.279 nan 8.190 nan 0.000 0.447 70 I N 0.327 120.910 120.570 0.022 0.000 2.208 70 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 70 I C 2.282 178.418 176.117 0.033 0.000 1.097 70 I CA 1.711 63.035 61.300 0.039 0.000 1.363 70 I CB -1.317 36.710 38.000 0.045 0.000 1.051 70 I HN 0.346 nan 8.210 nan 0.000 0.413 71 D N 0.965 121.377 120.400 0.019 0.000 2.144 71 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 71 D C 2.188 178.486 176.300 -0.003 0.000 0.984 71 D CA 0.956 54.962 54.000 0.011 0.000 0.834 71 D CB -0.075 40.729 40.800 0.006 0.000 0.955 71 D HN 0.182 nan 8.370 nan 0.000 0.465 72 K N 0.451 120.846 120.400 -0.008 0.000 2.097 72 K HA -0.010 4.308 4.320 -0.002 0.000 0.205 72 K C 2.312 178.884 176.600 -0.047 0.000 1.050 72 K CA 0.312 56.582 56.287 -0.029 0.000 0.938 72 K CB -0.347 32.137 32.500 -0.026 0.000 0.718 72 K HN 0.289 nan 8.250 nan 0.000 0.442 73 I N 1.159 121.726 120.570 -0.006 0.000 2.252 73 I HA -0.261 3.907 4.170 -0.002 0.000 0.245 73 I C 2.598 178.718 176.117 0.005 0.000 1.102 73 I CA 1.107 62.426 61.300 0.033 0.000 1.385 73 I CB -0.242 37.845 38.000 0.145 0.000 1.064 73 I HN 0.159 nan 8.210 nan 0.000 0.414 74 K N 1.445 121.858 120.400 0.021 0.000 2.063 74 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 74 K C 1.898 178.479 176.600 -0.032 0.000 1.048 74 K CA 1.822 58.119 56.287 0.016 0.000 0.928 74 K CB -0.044 32.470 32.500 0.024 0.000 0.713 74 K HN 0.357 nan 8.250 nan 0.000 0.442 75 E N 0.360 120.526 120.200 -0.056 0.000 2.106 75 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 75 E C 2.011 178.524 176.600 -0.144 0.000 0.984 75 E CA 1.302 57.658 56.400 -0.073 0.000 0.806 75 E CB 0.109 29.772 29.700 -0.061 0.000 0.750 75 E HN 0.301 nan 8.360 nan 0.000 0.458 76 K N 0.500 120.737 120.400 -0.272 0.000 2.097 76 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 76 K C 2.171 178.405 176.600 -0.611 0.000 1.049 76 K CA 1.089 57.045 56.287 -0.553 0.000 0.933 76 K CB -0.102 31.820 32.500 -0.963 0.000 0.717 76 K HN 0.048 nan 8.250 nan 0.000 0.442 77 A N 1.378 123.944 122.820 -0.424 0.000 1.930 77 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 77 A C 2.110 179.753 177.584 0.099 0.000 1.175 77 A CA 1.192 53.187 52.037 -0.070 0.000 0.627 77 A CB -0.542 18.533 19.000 0.125 0.000 0.815 77 A HN 0.163 nan 8.150 nan 0.000 0.443 78 I N -0.251 120.338 120.570 0.032 0.000 2.179 78 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 78 I C 2.977 179.138 176.117 0.072 0.000 1.088 78 I CA 1.148 62.483 61.300 0.058 0.000 1.357 78 I CB -0.317 37.696 38.000 0.020 0.000 1.051 78 I HN 0.361 nan 8.210 nan 0.000 0.409 79 A N 0.574 123.415 122.820 0.034 0.000 1.902 79 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 79 A C 2.256 179.920 177.584 0.134 0.000 1.181 79 A CA 1.255 53.319 52.037 0.044 0.000 0.623 79 A CB -1.088 17.912 19.000 0.001 0.000 0.818 79 A HN 0.721 nan 8.150 nan 0.000 0.443 80 W N 1.302 122.631 121.300 0.049 0.000 2.333 80 W HA -0.189 4.469 4.660 -0.003 0.000 0.316 80 W C 1.042 177.749 176.519 0.314 0.000 1.215 80 W CA 2.190 59.683 57.345 0.246 0.000 1.278 80 W CB -0.404 29.254 29.460 0.329 0.000 1.154 80 W HN 0.406 nan 8.180 nan 0.000 0.486 81 D N 0.192 120.823 120.400 0.386 0.000 2.178 81 D HA -0.166 4.472 4.640 -0.002 0.000 0.201 81 D C 1.920 178.276 176.300 0.094 0.000 0.980 81 D CA 1.489 55.644 54.000 0.257 0.000 0.842 81 D CB -0.430 40.517 40.800 0.245 0.000 0.948 81 D HN 0.429 nan 8.370 nan 0.000 0.472 82 E N -0.306 119.927 120.200 0.054 0.000 2.150 82 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 82 E C 1.812 178.358 176.600 -0.091 0.000 0.985 82 E CA 0.600 56.994 56.400 -0.009 0.000 0.814 82 E CB 0.081 29.777 29.700 -0.008 0.000 0.752 82 E HN 0.173 nan 8.360 nan 0.000 0.466 83 M N -0.147 119.354 119.600 -0.165 0.000 2.506 83 M HA 0.018 4.496 4.480 -0.002 0.000 0.260 83 M C 0.200 176.067 176.300 -0.721 0.000 1.104 83 M CA 1.094 56.149 55.300 -0.409 0.000 1.112 83 M CB -0.212 32.104 32.600 -0.474 0.000 1.401 83 M HN 0.048 nan 8.290 nan 0.000 0.473 84 H N -0.354 118.529 119.070 -0.310 0.000 2.535 84 H HA 0.286 4.840 4.556 -0.003 0.000 0.232 84 H C -2.267 173.014 175.328 -0.078 0.000 1.405 84 H CA -1.639 54.260 56.048 -0.248 0.000 1.224 84 H CB -0.097 29.416 29.762 -0.414 0.000 1.763 84 H HN 0.080 nan 8.280 nan 0.000 0.529 85 P HA 0.091 nan 4.420 nan 0.000 0.271 85 P C -2.451 174.877 177.300 0.047 0.000 1.218 85 P CA -1.203 61.915 63.100 0.030 0.000 0.780 85 P CB 1.339 33.037 31.700 -0.003 0.000 0.901 86 P HA 0.348 nan 4.420 nan 0.000 0.276 86 P C -2.453 174.868 177.300 0.035 0.000 1.252 86 P CA -1.753 61.380 63.100 0.055 0.000 0.802 86 P CB -1.075 30.661 31.700 0.061 0.000 1.035 87 P HA 0.275 nan 4.420 nan 0.000 0.269 87 P C -2.252 175.059 177.300 0.018 0.000 1.215 87 P CA -0.854 62.258 63.100 0.021 0.000 0.780 87 P CB -1.350 30.362 31.700 0.020 0.000 0.898 88 P HA 0.192 nan 4.420 nan 0.000 0.272 88 P C -0.633 176.675 177.300 0.012 0.000 1.240 88 P CA -0.424 62.683 63.100 0.011 0.000 0.791 88 P CB 0.178 31.882 31.700 0.007 0.000 0.978 89 A N 1.702 124.528 122.820 0.011 0.000 2.584 89 A HA 0.072 4.390 4.320 -0.002 0.000 0.239 89 A C 0.660 178.249 177.584 0.009 0.000 1.043 89 A CA 0.827 52.870 52.037 0.010 0.000 0.756 89 A CB -0.919 18.086 19.000 0.009 0.000 0.963 89 A HN 0.714 nan 8.150 nan 0.000 0.511 90 D N -1.494 118.911 120.400 0.009 0.000 2.704 90 D HA -0.162 4.476 4.640 -0.002 0.000 0.186 90 D C 0.271 176.575 176.300 0.007 0.000 0.957 90 D CA 1.904 55.908 54.000 0.007 0.000 1.011 90 D CB -1.820 38.984 40.800 0.006 0.000 1.064 90 D HN 1.280 nan 8.370 nan 0.000 0.453 91 A N 0.205 123.030 122.820 0.008 0.000 2.301 91 A HA 0.757 5.076 4.320 -0.002 0.000 0.312 91 A C 0.680 178.270 177.584 0.009 0.000 1.182 91 A CA 0.285 52.327 52.037 0.008 0.000 0.826 91 A CB 1.047 20.052 19.000 0.007 0.000 1.134 91 A HN 0.454 nan 8.150 nan 0.000 0.501 92 A N 2.101 124.925 122.820 0.008 0.000 2.483 92 A HA 0.506 4.824 4.320 -0.002 0.000 0.238 92 A C 1.083 178.673 177.584 0.011 0.000 1.070 92 A CA 0.426 52.468 52.037 0.008 0.000 0.770 92 A CB -0.284 18.720 19.000 0.006 0.000 1.008 92 A HN 1.650 nan 8.150 nan 0.000 0.497 93 G N 1.136 109.944 108.800 0.013 0.000 2.525 93 G HA2 0.484 4.443 3.960 -0.002 0.000 0.276 93 G HA3 0.484 4.443 3.960 -0.002 0.000 0.276 93 G C -1.821 173.087 174.900 0.013 0.000 1.388 93 G CA -0.573 44.537 45.100 0.016 0.000 1.050 93 G HN 0.765 nan 8.290 nan 0.000 0.520 94 P HA 0.300 nan 4.420 nan 0.000 0.275 94 P C -0.508 176.811 177.300 0.032 0.000 1.227 94 P CA -0.345 62.767 63.100 0.020 0.000 0.781 94 P CB 1.393 33.103 31.700 0.017 0.000 0.906 95 V N 5.089 125.026 119.914 0.038 0.000 2.614 95 V HA 0.165 4.284 4.120 -0.002 0.000 0.291 95 V C -1.213 174.926 176.094 0.075 0.000 1.049 95 V CA -1.099 61.234 62.300 0.056 0.000 1.038 95 V CB 0.188 32.046 31.823 0.058 0.000 0.980 95 V HN 0.685 nan 8.190 nan 0.000 0.481 96 P HA 0.132 nan 4.420 nan 0.000 0.273 96 P C -0.483 176.921 177.300 0.172 0.000 1.250 96 P CA -0.656 62.528 63.100 0.141 0.000 0.793 96 P CB 0.649 32.453 31.700 0.174 0.000 1.011 97 L N 1.777 123.125 121.223 0.209 0.000 2.534 97 L HA 0.155 4.493 4.340 -0.002 0.000 0.271 97 L C 0.494 177.590 176.870 0.377 0.000 1.178 97 L CA 0.779 55.757 54.840 0.229 0.000 0.907 97 L CB -0.530 41.659 42.059 0.217 0.000 1.164 97 L HN 0.589 nan 8.230 nan 0.000 0.482 98 T N 0.483 115.186 114.554 0.247 0.000 2.952 98 T HA 0.386 4.735 4.350 -0.002 0.000 0.286 98 T C 1.169 175.948 174.700 0.133 0.000 1.024 98 T CA -0.149 62.123 62.100 0.286 0.000 1.029 98 T CB 1.308 70.285 68.868 0.182 0.000 1.094 98 T HN 0.685 nan 8.240 nan 0.000 0.515 99 S N 0.415 116.247 115.700 0.219 0.000 2.423 99 S HA -0.164 4.304 4.470 -0.002 0.000 0.231 99 S C 1.539 176.126 174.600 -0.022 0.000 1.014 99 S CA 1.163 59.425 58.200 0.103 0.000 0.965 99 S CB -0.743 62.660 63.200 0.338 0.000 0.785 99 S HN 0.892 nan 8.310 nan 0.000 0.495 100 D N 1.069 121.467 120.400 -0.003 0.000 2.183 100 D HA -0.183 4.455 4.640 -0.002 0.000 0.203 100 D C 1.920 178.115 176.300 -0.175 0.000 0.969 100 D CA 0.892 54.846 54.000 -0.075 0.000 0.842 100 D CB -0.534 40.247 40.800 -0.031 0.000 0.957 100 D HN 0.560 nan 8.370 nan 0.000 0.484 101 Q N 0.233 119.947 119.800 -0.143 0.000 2.046 101 Q HA -0.010 4.328 4.340 -0.002 0.000 0.200 101 Q C 2.673 178.466 176.000 -0.345 0.000 0.975 101 Q CA 0.831 56.515 55.803 -0.199 0.000 0.836 101 Q CB 0.006 28.765 28.738 0.034 0.000 0.896 101 Q HN 0.342 nan 8.270 nan 0.000 0.428 102 I N 0.502 120.842 120.570 -0.383 0.000 2.264 102 I HA -0.292 3.876 4.170 -0.002 0.000 0.248 102 I C 2.034 177.653 176.117 -0.831 0.000 1.111 102 I CA 1.297 62.235 61.300 -0.603 0.000 1.382 102 I CB -0.128 37.320 38.000 -0.920 0.000 1.060 102 I HN 0.104 nan 8.210 nan 0.000 0.418 103 R N 0.559 120.583 120.500 -0.794 0.000 2.299 103 R HA 0.089 4.428 4.340 -0.002 0.000 0.197 103 R C 1.459 177.339 176.300 -0.700 0.000 0.971 103 R CA 0.647 56.090 56.100 -1.095 0.000 1.030 103 R CB -0.009 29.977 30.300 -0.523 0.000 0.932 103 R HN 0.497 nan 8.270 nan 0.000 0.477 104 G N 1.334 109.808 108.800 -0.543 0.000 2.155 104 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.257 104 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.257 104 G C 0.188 174.898 174.900 -0.317 0.000 0.983 104 G CA -0.149 44.683 45.100 -0.446 0.000 0.676 104 G HN 0.153 nan 8.290 nan 0.000 0.528 105 I N 0.700 121.116 120.570 -0.257 0.000 2.598 105 I HA 0.386 4.554 4.170 -0.002 0.000 0.284 105 I C 1.777 177.803 176.117 -0.152 0.000 1.140 105 I CA 1.622 62.824 61.300 -0.163 0.000 1.420 105 I CB -0.090 37.843 38.000 -0.111 0.000 1.387 105 I HN 1.151 nan 8.210 nan 0.000 0.553 106 G N 5.663 114.388 108.800 -0.124 0.000 2.179 106 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.260 106 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.260 106 G C 0.193 175.013 174.900 -0.132 0.000 0.977 106 G CA -0.331 44.707 45.100 -0.104 0.000 0.641 106 G HN 0.496 nan 8.290 nan 0.000 0.533 107 L N 2.142 123.246 121.223 -0.198 0.000 2.305 107 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 107 L C 1.368 178.124 176.870 -0.190 0.000 1.085 107 L CA -0.156 54.542 54.840 -0.236 0.000 0.813 107 L CB 1.433 43.244 42.059 -0.413 0.000 1.157 107 L HN 0.408 nan 8.230 nan 0.000 0.436 108 S N 2.377 117.986 115.700 -0.153 0.000 2.572 108 S HA 0.164 4.633 4.470 -0.002 0.000 0.279 108 S C -1.816 172.649 174.600 -0.225 0.000 1.341 108 S CA -1.047 57.066 58.200 -0.145 0.000 1.043 108 S CB 0.951 64.089 63.200 -0.103 0.000 0.887 108 S HN 0.423 nan 8.310 nan 0.000 0.516 109 P HA -0.113 nan 4.420 nan 0.000 0.216 109 P C 1.828 178.693 177.300 -0.724 0.000 1.154 109 P CA 2.425 65.247 63.100 -0.464 0.000 0.865 109 P CB -0.320 31.213 31.700 -0.279 0.000 0.789 110 E N 0.259 120.204 120.200 -0.425 0.000 2.047 110 E HA -0.248 4.101 4.350 -0.002 0.000 0.191 110 E C 2.021 178.489 176.600 -0.220 0.000 0.987 110 E CA 1.583 57.794 56.400 -0.314 0.000 0.799 110 E CB -1.550 28.078 29.700 -0.121 0.000 0.752 110 E HN 0.435 nan 8.360 nan 0.000 0.449 111 E N -0.337 119.769 120.200 -0.157 0.000 2.118 111 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 111 E C 2.261 178.839 176.600 -0.037 0.000 0.992 111 E CA 1.002 57.370 56.400 -0.053 0.000 0.804 111 E CB -0.231 29.442 29.700 -0.046 0.000 0.741 111 E HN 0.499 nan 8.360 nan 0.000 0.458 112 A N 0.399 123.088 122.820 -0.218 0.000 2.121 112 A HA 0.060 4.379 4.320 -0.002 0.000 0.218 112 A C 2.088 179.604 177.584 -0.114 0.000 1.154 112 A CA 1.250 53.133 52.037 -0.257 0.000 0.679 112 A CB -0.228 18.568 19.000 -0.341 0.000 0.795 112 A HN 0.343 nan 8.150 nan 0.000 0.458 113 A N -0.505 122.227 122.820 -0.146 0.000 2.275 113 A HA 0.491 4.809 4.320 -0.002 0.000 0.212 113 A C 1.327 178.929 177.584 0.029 0.000 1.201 113 A CA 0.578 52.589 52.037 -0.044 0.000 0.843 113 A CB -0.608 18.364 19.000 -0.047 0.000 0.873 113 A HN 0.609 nan 8.150 nan 0.000 0.492 114 G N -0.346 108.488 108.800 0.058 0.000 2.599 114 G HA2 0.413 4.371 3.960 -0.002 0.000 0.264 114 G HA3 0.413 4.371 3.960 -0.002 0.000 0.264 114 G C -1.408 173.509 174.900 0.028 0.000 1.200 114 G CA -0.951 44.178 45.100 0.047 0.000 0.896 114 G HN 0.062 nan 8.290 nan 0.000 0.536 115 P HA -0.052 nan 4.420 nan 0.000 0.219 115 P C 1.788 179.006 177.300 -0.136 0.000 1.146 115 P CA 0.769 63.834 63.100 -0.057 0.000 0.808 115 P CB 0.182 31.848 31.700 -0.056 0.000 0.779 116 R N -1.729 118.615 120.500 -0.259 0.000 2.189 116 R HA -0.013 4.326 4.340 -0.002 0.000 0.223 116 R C 0.706 176.580 176.300 -0.710 0.000 1.092 116 R CA 0.976 56.747 56.100 -0.549 0.000 0.989 116 R CB -0.398 29.399 30.300 -0.838 0.000 0.876 116 R HN 0.262 nan 8.270 nan 0.000 0.457 117 F N -1.117 118.791 119.950 -0.070 0.000 2.735 117 F HA 0.375 4.900 4.527 -0.002 0.000 0.304 117 F C 1.476 177.225 175.800 -0.085 0.000 1.119 117 F CA -0.524 57.420 58.000 -0.093 0.000 1.280 117 F CB 0.222 39.155 39.000 -0.112 0.000 0.994 117 F HN -0.079 nan 8.300 nan 0.000 0.520 118 A N 0.205 123.042 122.820 0.027 0.000 1.858 118 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 118 A C 2.033 179.613 177.584 -0.006 0.000 1.190 118 A CA 2.191 54.236 52.037 0.013 0.000 0.617 118 A CB -0.526 18.469 19.000 -0.009 0.000 0.827 118 A HN 0.216 nan 8.150 nan 0.000 0.443 119 D N -0.057 120.328 120.400 -0.024 0.000 2.144 119 D HA 0.005 4.644 4.640 -0.002 0.000 0.200 119 D C 2.208 178.460 176.300 -0.080 0.000 0.978 119 D CA 1.356 55.332 54.000 -0.040 0.000 0.833 119 D CB -0.443 40.339 40.800 -0.030 0.000 0.961 119 D HN 0.415 nan 8.370 nan 0.000 0.470 120 A N 1.750 124.529 122.820 -0.069 0.000 1.883 120 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 120 A C 2.146 179.627 177.584 -0.171 0.000 1.186 120 A CA 2.019 53.970 52.037 -0.144 0.000 0.624 120 A CB -0.581 18.420 19.000 0.002 0.000 0.822 120 A HN 0.351 nan 8.150 nan 0.000 0.444 121 R N -1.347 119.116 120.500 -0.061 0.000 2.148 121 R HA -0.032 4.307 4.340 -0.002 0.000 0.223 121 R C 1.780 178.066 176.300 -0.024 0.000 1.088 121 R CA 1.677 57.764 56.100 -0.023 0.000 0.985 121 R CB -1.190 29.122 30.300 0.020 0.000 0.880 121 R HN 0.316 nan 8.270 nan 0.000 0.451 122 T N 2.114 116.638 114.554 -0.052 0.000 2.708 122 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 122 T C 1.730 176.372 174.700 -0.097 0.000 1.037 122 T CA 1.302 63.368 62.100 -0.056 0.000 1.146 122 T CB -0.189 68.653 68.868 -0.043 0.000 0.865 122 T HN 0.135 nan 8.240 nan 0.000 0.435 123 L N 0.284 121.397 121.223 -0.183 0.000 2.046 123 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 123 L C 2.141 178.734 176.870 -0.463 0.000 1.077 123 L CA 1.689 56.337 54.840 -0.320 0.000 0.747 123 L CB -0.882 40.877 42.059 -0.499 0.000 0.896 123 L HN 0.236 nan 8.230 nan 0.000 0.432 124 Y N 0.684 120.628 120.300 -0.594 0.000 2.181 124 Y HA -0.264 4.285 4.550 -0.002 0.000 0.288 124 Y C 2.907 178.740 175.900 -0.112 0.000 1.146 124 Y CA 2.133 59.941 58.100 -0.486 0.000 1.164 124 Y CB -0.441 37.808 38.460 -0.351 0.000 0.982 124 Y HN 0.277 nan 8.280 nan 0.000 0.515 125 R N -0.756 119.691 120.500 -0.088 0.000 2.091 125 R HA -0.168 4.170 4.340 -0.002 0.000 0.238 125 R C 1.979 178.301 176.300 0.035 0.000 1.136 125 R CA 2.141 58.219 56.100 -0.036 0.000 0.959 125 R CB -0.518 29.756 30.300 -0.044 0.000 0.856 125 R HN 0.302 nan 8.270 nan 0.000 0.437 126 T N 0.063 114.632 114.554 0.025 0.000 2.746 126 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 126 T C 1.157 175.992 174.700 0.225 0.000 1.039 126 T CA 1.452 63.618 62.100 0.110 0.000 1.142 126 T CB -0.274 68.659 68.868 0.109 0.000 0.866 126 T HN 0.390 nan 8.240 nan 0.000 0.444 127 W N 1.123 122.410 121.300 -0.020 0.000 2.338 127 W HA -0.058 4.601 4.660 -0.003 0.000 0.304 127 W C 2.396 178.860 176.519 -0.092 0.000 1.212 127 W CA -0.158 57.172 57.345 -0.025 0.000 1.264 127 W CB -1.476 28.000 29.460 0.027 0.000 1.142 127 W HN 0.089 nan 8.180 nan 0.000 0.512 128 V N 0.148 120.085 119.914 0.038 0.000 2.379 128 V HA -0.262 3.856 4.120 -0.002 0.000 0.245 128 V C 2.327 178.358 176.094 -0.106 0.000 1.044 128 V CA 1.399 63.617 62.300 -0.137 0.000 1.036 128 V CB -1.121 30.497 31.823 -0.342 0.000 0.664 128 V HN 0.066 nan 8.190 nan 0.000 0.453 129 L N -0.186 121.060 121.223 0.038 0.000 2.042 129 L HA -0.240 4.098 4.340 -0.002 0.000 0.210 129 L C 2.636 179.533 176.870 0.045 0.000 1.076 129 L CA 1.866 56.752 54.840 0.078 0.000 0.749 129 L CB -0.567 41.581 42.059 0.149 0.000 0.893 129 L HN 0.404 nan 8.230 nan 0.000 0.432 130 E N -0.255 119.983 120.200 0.064 0.000 2.072 130 E HA -0.215 4.133 4.350 -0.002 0.000 0.191 130 E C 2.300 178.909 176.600 0.015 0.000 0.985 130 E CA 1.075 57.504 56.400 0.049 0.000 0.801 130 E CB -0.180 29.562 29.700 0.071 0.000 0.750 130 E HN 0.514 nan 8.360 nan 0.000 0.452 131 A N 1.228 124.048 122.820 0.001 0.000 1.908 131 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 131 A C 2.194 179.763 177.584 -0.026 0.000 1.181 131 A CA 1.136 53.161 52.037 -0.020 0.000 0.627 131 A CB -0.648 18.337 19.000 -0.027 0.000 0.818 131 A HN 0.125 nan 8.150 nan 0.000 0.445 132 L N -1.242 119.956 121.223 -0.043 0.000 2.017 132 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 132 L C 2.865 179.734 176.870 -0.002 0.000 1.073 132 L CA 1.740 56.562 54.840 -0.031 0.000 0.745 132 L CB -0.489 41.540 42.059 -0.051 0.000 0.894 132 L HN 0.458 nan 8.230 nan 0.000 0.432 133 Q N 0.678 120.483 119.800 0.008 0.000 2.084 133 Q HA -0.223 4.115 4.340 -0.002 0.000 0.202 133 Q C 1.925 177.927 176.000 0.004 0.000 0.978 133 Q CA 1.687 57.498 55.803 0.012 0.000 0.844 133 Q CB -0.080 28.671 28.738 0.022 0.000 0.898 133 Q HN 0.452 nan 8.270 nan 0.000 0.426 134 E N -1.592 118.609 120.200 0.001 0.000 2.268 134 E HA -0.099 4.249 4.350 -0.002 0.000 0.195 134 E C 1.133 177.730 176.600 -0.005 0.000 0.995 134 E CA 0.868 57.267 56.400 -0.003 0.000 0.836 134 E CB 0.053 29.748 29.700 -0.007 0.000 0.763 134 E HN 0.353 nan 8.360 nan 0.000 0.491 135 C N 0.639 119.936 119.300 -0.005 0.000 2.855 135 C HA 0.125 4.584 4.460 -0.002 0.000 0.279 135 C C 0.871 175.859 174.990 -0.003 0.000 1.270 135 C CA -0.666 58.350 59.018 -0.004 0.000 1.702 135 C CB -0.963 26.775 27.740 -0.003 0.000 1.949 135 C HN 0.366 nan 8.230 nan 0.000 0.618 136 Q N 1.725 121.522 119.800 -0.005 0.000 2.313 136 Q HA 0.450 4.789 4.340 -0.002 0.000 0.266 136 Q C 0.553 176.544 176.000 -0.015 0.000 0.989 136 Q CA 0.326 56.123 55.803 -0.011 0.000 0.890 136 Q CB 0.587 29.315 28.738 -0.018 0.000 1.200 136 Q HN 0.677 nan 8.270 nan 0.000 0.396 137 R N 0.000 120.490 120.500 -0.016 0.000 2.786 137 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 137 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 137 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535