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 2qjs_1_A DATA FIRST_RESID 24 DATA SEQUENCE PMAPLXXXXX XXXXXXXXXX XXXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHANHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKETAG 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.466 177.300 0.276 0.000 1.155 24 P CA 0.000 63.165 63.100 0.108 0.000 0.800 24 P CB 0.000 31.743 31.700 0.072 0.000 0.726 25 M N -0.180 119.566 119.600 0.243 0.000 2.219 25 M HA 0.794 5.274 4.480 0.000 0.000 0.280 25 M C -0.046 176.304 176.300 0.085 0.000 1.189 25 M CA -0.233 55.157 55.300 0.150 0.000 1.010 25 M CB 0.736 33.410 32.600 0.124 0.000 1.422 25 M HN -0.064 nan 8.290 nan 0.000 0.504 26 A N 0.798 123.636 122.820 0.030 0.000 2.272 26 A HA 0.670 4.990 4.320 0.000 0.000 0.275 26 A C -2.428 175.157 177.584 0.001 0.000 1.096 26 A CA -1.426 50.593 52.037 -0.029 0.000 0.822 26 A CB -0.975 18.017 19.000 -0.012 0.000 1.088 26 A HN 0.661 nan 8.150 nan 0.000 0.495 27 P HA 0.199 nan 4.420 nan 0.000 0.264 27 P C -0.618 176.831 177.300 0.249 0.000 1.183 27 P CA 0.237 63.376 63.100 0.066 0.000 0.763 27 P CB 0.302 31.943 31.700 -0.099 0.000 0.807 48 I N 0.451 120.868 120.570 -0.255 0.000 3.136 48 I HA 0.474 4.644 4.170 0.000 0.000 0.262 48 I C 0.951 177.025 176.117 -0.071 0.000 1.132 48 I CA 1.038 62.323 61.300 -0.025 0.000 1.450 48 I CB -0.640 37.369 38.000 0.015 0.000 1.315 48 I HN 0.607 nan 8.210 nan 0.000 0.460 49 A N 0.365 123.100 122.820 -0.142 0.000 2.470 49 A HA 0.450 4.770 4.320 0.000 0.000 0.271 49 A C 0.503 177.987 177.584 -0.166 0.000 1.269 49 A CA -0.292 51.692 52.037 -0.088 0.000 0.828 49 A CB 0.551 19.557 19.000 0.010 0.000 1.374 49 A HN 0.127 nan 8.150 nan 0.000 0.454 50 D N -0.258 120.136 120.400 -0.011 0.000 2.178 50 D HA -0.061 4.579 4.640 0.000 0.000 0.202 50 D C 0.024 176.191 176.300 -0.220 0.000 0.974 50 D CA 1.820 55.760 54.000 -0.099 0.000 0.841 50 D CB -0.060 40.757 40.800 0.028 0.000 0.953 50 D HN 0.590 nan 8.370 nan 0.000 0.478 51 H N -1.659 117.440 119.070 0.049 0.000 2.637 51 H HA 0.370 4.926 4.556 0.000 0.000 0.245 51 H C -0.692 174.784 175.328 0.247 0.000 1.190 51 H CA -0.423 55.745 56.048 0.201 0.000 0.934 51 H CB 0.278 30.146 29.762 0.177 0.000 1.950 51 H HN -0.237 nan 8.280 nan 0.000 0.614 52 T N 0.491 115.154 114.554 0.182 0.000 3.050 52 T HA 0.279 4.629 4.350 0.000 0.000 0.310 52 T C -1.117 173.576 174.700 -0.012 0.000 0.978 52 T CA -0.684 61.552 62.100 0.226 0.000 1.013 52 T CB 0.917 69.973 68.868 0.313 0.000 1.000 52 T HN 0.195 nan 8.240 nan 0.000 0.447 53 W N 1.671 122.993 121.300 0.036 0.000 2.781 53 W HA 0.658 5.318 4.660 0.000 0.000 0.345 53 W C -0.026 176.428 176.519 -0.108 0.000 1.085 53 W CA -0.987 56.339 57.345 -0.030 0.000 1.198 53 W CB 1.193 30.630 29.460 -0.038 0.000 1.423 53 W HN 0.446 nan 8.180 nan 0.000 0.532 54 Q N 3.369 123.197 119.800 0.046 0.000 2.274 54 Q HA 0.418 4.758 4.340 0.000 0.000 0.256 54 Q C -0.110 175.850 176.000 -0.067 0.000 0.927 54 Q CA 0.123 55.824 55.803 -0.170 0.000 0.939 54 Q CB 0.693 29.095 28.738 -0.560 0.000 1.201 54 Q HN 0.610 nan 8.270 nan 0.000 0.426 55 I N 0.748 121.283 120.570 -0.058 0.000 4.338 55 I HA 0.532 4.702 4.170 0.000 0.000 0.329 55 I C 0.772 176.959 176.117 0.116 0.000 1.378 55 I CA -0.402 60.897 61.300 -0.002 0.000 1.170 55 I CB 0.520 38.500 38.000 -0.033 0.000 1.206 55 I HN 0.568 nan 8.210 nan 0.000 0.432 56 G N 2.273 111.097 108.800 0.040 0.000 3.107 56 G HA2 0.342 4.302 3.960 0.000 0.000 0.155 56 G HA3 0.342 4.302 3.960 0.000 0.000 0.155 56 G C 0.339 175.274 174.900 0.059 0.000 1.875 56 G CA 1.220 46.348 45.100 0.047 0.000 1.004 56 G HN 0.464 nan 8.290 nan 0.000 0.480 67 D N 0.148 120.665 120.400 0.195 0.000 2.392 67 D HA 0.219 4.859 4.640 0.000 0.000 0.206 67 D C -0.065 176.361 176.300 0.210 0.000 1.046 67 D CA 0.579 54.689 54.000 0.184 0.000 0.865 67 D CB 1.050 41.935 40.800 0.141 0.000 0.969 67 D HN 0.057 nan 8.370 nan 0.000 0.509 68 L N 0.616 121.945 121.223 0.176 0.000 2.381 68 L HA 0.342 4.682 4.340 0.000 0.000 0.274 68 L C -0.203 176.755 176.870 0.147 0.000 0.988 68 L CA -0.448 54.465 54.840 0.121 0.000 0.824 68 L CB 2.411 44.482 42.059 0.021 0.000 1.263 68 L HN -0.283 nan 8.230 nan 0.000 0.410 69 T N 2.404 117.057 114.554 0.165 0.000 2.897 69 T HA 0.637 4.987 4.350 0.000 0.000 0.294 69 T C -0.132 174.588 174.700 0.034 0.000 1.004 69 T CA -0.355 61.811 62.100 0.110 0.000 1.106 69 T CB 1.308 70.271 68.868 0.157 0.000 0.949 69 T HN 0.666 nan 8.240 nan 0.000 0.520 70 A N 3.398 126.172 122.820 -0.077 0.000 2.485 70 A HA 0.595 4.915 4.320 0.000 0.000 0.285 70 A C -1.115 176.382 177.584 -0.144 0.000 1.045 70 A CA -0.740 51.244 52.037 -0.088 0.000 0.792 70 A CB 0.709 19.686 19.000 -0.038 0.000 1.307 70 A HN 0.751 nan 8.150 nan 0.000 0.406 71 L N 2.597 123.704 121.223 -0.193 0.000 2.307 71 L HA 0.613 4.953 4.340 0.000 0.000 0.284 71 L C -0.643 176.172 176.870 -0.092 0.000 1.023 71 L CA -0.981 53.774 54.840 -0.142 0.000 0.810 71 L CB 1.692 43.646 42.059 -0.174 0.000 1.231 71 L HN 0.636 nan 8.230 nan 0.000 0.423 72 L N 4.513 125.736 121.223 0.000 0.000 2.272 72 L HA 0.482 4.822 4.340 0.000 0.000 0.289 72 L C -0.547 176.382 176.870 0.099 0.000 1.032 72 L CA -0.150 54.692 54.840 0.004 0.000 0.810 72 L CB 1.608 43.661 42.059 -0.010 0.000 1.205 72 L HN 0.286 nan 8.230 nan 0.000 0.422 73 V N 5.898 125.828 119.914 0.026 0.000 2.313 73 V HA 0.393 4.513 4.120 0.000 0.000 0.278 73 V C -0.254 175.906 176.094 0.111 0.000 1.017 73 V CA -0.611 61.755 62.300 0.110 0.000 0.823 73 V CB 1.187 33.022 31.823 0.021 0.000 1.010 73 V HN 0.783 nan 8.190 nan 0.000 0.443 74 Q N 3.019 122.936 119.800 0.194 0.000 2.256 74 Q HA 0.652 4.992 4.340 0.000 0.000 0.254 74 Q C 0.076 176.172 176.000 0.159 0.000 0.916 74 Q CA -0.484 55.406 55.803 0.146 0.000 0.932 74 Q CB 2.004 30.829 28.738 0.144 0.000 1.207 74 Q HN 0.754 nan 8.270 nan 0.000 0.426 75 T N -0.911 113.701 114.554 0.096 0.000 2.916 75 T HA 0.624 4.974 4.350 0.000 0.000 0.292 75 T C -2.569 172.166 174.700 0.058 0.000 1.064 75 T CA -2.217 59.926 62.100 0.072 0.000 1.011 75 T CB 1.712 70.613 68.868 0.055 0.000 1.152 75 T HN 0.309 nan 8.240 nan 0.000 0.510 79 G N 0.238 109.040 108.800 0.004 0.000 2.350 79 G HA2 0.519 4.480 3.960 0.000 0.000 0.304 79 G HA3 0.519 4.480 3.960 0.000 0.000 0.304 79 G C -1.125 173.764 174.900 -0.019 0.000 1.421 79 G CA -0.088 45.004 45.100 -0.014 0.000 0.934 79 G HN 0.394 nan 8.290 nan 0.000 0.632 80 A N -0.812 121.985 122.820 -0.039 0.000 2.322 80 A HA 0.811 5.131 4.320 0.000 0.000 0.269 80 A C 0.025 177.544 177.584 -0.108 0.000 1.094 80 A CA -0.305 51.699 52.037 -0.055 0.000 0.807 80 A CB 1.195 20.157 19.000 -0.064 0.000 1.047 80 A HN 1.737 nan 8.150 nan 0.000 0.487 81 V N 2.216 122.041 119.914 -0.148 0.000 2.638 81 V HA 0.475 4.595 4.120 0.000 0.000 0.306 81 V C -0.715 175.200 176.094 -0.298 0.000 1.052 81 V CA -0.424 61.699 62.300 -0.295 0.000 0.885 81 V CB 1.402 32.943 31.823 -0.471 0.000 0.999 81 V HN 0.864 nan 8.190 nan 0.000 0.424 82 L N 5.458 126.492 121.223 -0.314 0.000 2.342 82 L HA 0.785 5.125 4.340 0.000 0.000 0.271 82 L C -1.225 175.458 176.870 -0.311 0.000 1.008 82 L CA -0.271 54.419 54.840 -0.251 0.000 0.818 82 L CB 1.831 43.789 42.059 -0.168 0.000 1.296 82 L HN 0.583 nan 8.230 nan 0.000 0.427 83 L N 4.489 125.568 121.223 -0.240 0.000 2.377 83 L HA 0.562 4.902 4.340 0.000 0.000 0.270 83 L C -0.990 175.876 176.870 -0.006 0.000 0.991 83 L CA -0.386 54.355 54.840 -0.164 0.000 0.851 83 L CB 1.275 43.228 42.059 -0.176 0.000 1.218 83 L HN 0.676 nan 8.230 nan 0.000 0.420 84 D N 2.215 122.642 120.400 0.044 0.000 10.579 84 D HA -0.136 4.504 4.640 0.000 0.000 0.361 84 D C 0.658 176.959 176.300 0.001 0.000 3.052 84 D CA 1.497 55.538 54.000 0.068 0.000 2.480 84 D CB -0.158 40.754 40.800 0.186 0.000 1.162 84 D HN 0.771 nan 8.370 nan 0.000 0.997 85 G N -0.976 107.822 108.800 -0.004 0.000 3.430 85 G HA2 0.605 4.565 3.960 0.000 0.000 0.222 85 G HA3 0.605 4.565 3.960 0.000 0.000 0.222 85 G C 0.782 175.655 174.900 -0.044 0.000 1.102 85 G CA 1.176 46.257 45.100 -0.031 0.000 0.927 85 G HN 1.361 nan 8.290 nan 0.000 0.597 86 G N 0.631 109.406 108.800 -0.042 0.000 2.496 86 G HA2 -0.222 3.738 3.960 0.000 0.000 0.243 86 G HA3 -0.222 3.738 3.960 0.000 0.000 0.243 86 G C 0.342 175.155 174.900 -0.145 0.000 1.176 86 G CA 0.107 45.155 45.100 -0.087 0.000 0.940 86 G HN 0.428 nan 8.290 nan 0.000 0.573 90 Q N 0.078 119.864 119.800 -0.023 0.000 2.482 90 Q HA 0.171 4.511 4.340 0.000 0.000 0.209 90 Q C 1.260 177.244 176.000 -0.026 0.000 0.961 90 Q CA 0.762 56.554 55.803 -0.018 0.000 0.945 90 Q CB -0.107 28.619 28.738 -0.021 0.000 1.012 90 Q HN 0.448 nan 8.270 nan 0.000 0.515 91 M N 0.281 119.856 119.600 -0.043 0.000 2.431 91 M HA 0.219 4.699 4.480 0.000 0.000 0.237 91 M C 1.741 178.044 176.300 0.005 0.000 1.130 91 M CA 0.156 55.427 55.300 -0.049 0.000 1.002 91 M CB 0.274 32.806 32.600 -0.114 0.000 1.524 91 M HN 0.263 nan 8.290 nan 0.000 0.482 92 A N -0.239 122.583 122.820 0.004 0.000 1.948 92 A HA -0.167 4.153 4.320 0.000 0.000 0.220 92 A C 2.276 179.874 177.584 0.023 0.000 1.177 92 A CA 2.280 54.322 52.037 0.009 0.000 0.636 92 A CB -0.569 18.433 19.000 0.003 0.000 0.815 92 A HN 0.412 nan 8.150 nan 0.000 0.449 93 S N -2.087 113.633 115.700 0.034 0.000 2.377 93 S HA -0.048 4.422 4.470 0.000 0.000 0.223 93 S C 1.801 176.435 174.600 0.057 0.000 1.030 93 S CA 1.049 59.267 58.200 0.031 0.000 0.970 93 S CB -0.451 62.764 63.200 0.024 0.000 0.830 93 S HN 0.894 nan 8.310 nan 0.000 0.473 94 H N 1.629 120.681 119.070 -0.030 0.000 2.251 94 H HA -0.096 4.460 4.556 0.000 0.000 0.294 94 H C 1.942 177.242 175.328 -0.046 0.000 1.078 94 H CA 2.112 58.140 56.048 -0.033 0.000 1.246 94 H CB -0.492 29.254 29.762 -0.026 0.000 1.358 94 H HN 0.230 nan 8.280 nan 0.000 0.488 95 L N -0.030 121.322 121.223 0.215 0.000 2.051 95 L HA -0.260 4.080 4.340 0.000 0.000 0.214 95 L C 2.800 179.649 176.870 -0.035 0.000 1.076 95 L CA 1.495 56.383 54.840 0.080 0.000 0.758 95 L CB -0.500 41.595 42.059 0.059 0.000 0.890 95 L HN 0.386 nan 8.230 nan 0.000 0.433 96 L N -0.898 120.311 121.223 -0.025 0.000 2.141 96 L HA -0.186 4.154 4.340 0.000 0.000 0.209 96 L C 2.190 179.013 176.870 -0.079 0.000 1.094 96 L CA 0.756 55.566 54.840 -0.050 0.000 0.763 96 L CB -0.556 41.483 42.059 -0.033 0.000 0.908 96 L HN 0.287 nan 8.230 nan 0.000 0.437 97 D N 0.008 120.352 120.400 -0.093 0.000 2.077 97 D HA -0.174 4.466 4.640 0.000 0.000 0.193 97 D C 1.870 178.072 176.300 -0.162 0.000 0.989 97 D CA 1.156 55.083 54.000 -0.122 0.000 0.831 97 D CB -0.492 40.225 40.800 -0.139 0.000 0.979 97 D HN 0.163 nan 8.370 nan 0.000 0.449 98 N N 0.559 119.128 118.700 -0.220 0.000 2.069 98 N HA -0.181 4.559 4.740 0.000 0.000 0.196 98 N C 1.938 177.315 175.510 -0.222 0.000 1.024 98 N CA 1.073 53.980 53.050 -0.238 0.000 0.869 98 N CB -0.426 37.909 38.487 -0.253 0.000 1.035 98 N HN 0.302 nan 8.380 nan 0.000 0.434 99 M N 0.373 119.868 119.600 -0.174 0.000 2.149 99 M HA -0.157 4.323 4.480 0.000 0.000 0.261 99 M C 2.137 178.341 176.300 -0.161 0.000 1.064 99 M CA 1.380 56.580 55.300 -0.166 0.000 1.102 99 M CB -0.246 32.283 32.600 -0.119 0.000 1.369 99 M HN 0.092 nan 8.290 nan 0.000 0.408 100 K N 0.699 121.017 120.400 -0.136 0.000 2.057 100 K HA -0.065 4.255 4.320 0.000 0.000 0.206 100 K C 2.002 178.519 176.600 -0.139 0.000 1.050 100 K CA 1.266 57.483 56.287 -0.117 0.000 0.935 100 K CB -0.104 32.341 32.500 -0.092 0.000 0.715 100 K HN 0.249 nan 8.250 nan 0.000 0.439 101 A N 1.428 124.150 122.820 -0.165 0.000 1.948 101 A HA -0.155 4.165 4.320 0.000 0.000 0.220 101 A C 1.763 179.204 177.584 -0.238 0.000 1.177 101 A CA 1.346 53.273 52.037 -0.184 0.000 0.636 101 A CB -0.397 18.484 19.000 -0.198 0.000 0.815 101 A HN 0.231 nan 8.150 nan 0.000 0.449 102 R N -1.118 119.200 120.500 -0.304 0.000 2.319 102 R HA 0.124 4.464 4.340 0.000 0.000 0.204 102 R C 1.293 177.450 176.300 -0.238 0.000 0.954 102 R CA 0.730 56.595 56.100 -0.392 0.000 1.066 102 R CB -0.600 29.386 30.300 -0.523 0.000 0.991 102 R HN 0.838 nan 8.270 nan 0.000 0.486 103 G N 0.561 109.261 108.800 -0.167 0.000 2.179 103 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 103 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 103 G C 0.148 174.993 174.900 -0.092 0.000 0.977 103 G CA 0.252 45.287 45.100 -0.109 0.000 0.641 103 G HN 0.183 nan 8.290 nan 0.000 0.533 104 V N 2.413 122.260 119.914 -0.111 0.000 2.350 104 V HA 0.627 4.747 4.120 0.000 0.000 0.276 104 V C 0.947 176.992 176.094 -0.081 0.000 1.028 104 V CA 0.081 62.328 62.300 -0.088 0.000 0.860 104 V CB 1.156 32.923 31.823 -0.094 0.000 0.990 104 V HN 0.660 nan 8.190 nan 0.000 0.453 105 T N 3.098 117.615 114.554 -0.063 0.000 2.918 105 T HA 0.390 4.740 4.350 0.000 0.000 0.283 105 T C -1.805 172.864 174.700 -0.051 0.000 1.001 105 T CA -1.996 60.071 62.100 -0.055 0.000 1.041 105 T CB 1.753 70.594 68.868 -0.044 0.000 1.028 105 T HN 0.345 nan 8.240 nan 0.000 0.511 106 P HA -0.132 nan 4.420 nan 0.000 0.216 106 P C 1.401 178.676 177.300 -0.041 0.000 1.154 106 P CA 1.173 64.246 63.100 -0.044 0.000 0.865 106 P CB 0.009 31.687 31.700 -0.036 0.000 0.789 107 R N -0.745 119.734 120.500 -0.036 0.000 2.200 107 R HA -0.113 4.227 4.340 0.000 0.000 0.234 107 R C 1.721 178.000 176.300 -0.035 0.000 1.127 107 R CA 1.287 57.368 56.100 -0.032 0.000 0.989 107 R CB -0.800 29.484 30.300 -0.027 0.000 0.869 107 R HN 0.309 nan 8.270 nan 0.000 0.459 108 D N 0.022 120.398 120.400 -0.040 0.000 2.213 108 D HA -0.058 4.582 4.640 0.000 0.000 0.205 108 D C 0.220 176.490 176.300 -0.050 0.000 0.961 108 D CA 0.366 54.341 54.000 -0.041 0.000 0.853 108 D CB -0.066 40.708 40.800 -0.042 0.000 0.967 108 D HN 0.037 nan 8.370 nan 0.000 0.496 109 L N 1.473 122.661 121.223 -0.058 0.000 2.500 109 L HA 0.050 4.390 4.340 0.000 0.000 0.272 109 L C 1.272 178.098 176.870 -0.073 0.000 1.149 109 L CA 0.536 55.332 54.840 -0.073 0.000 0.897 109 L CB 0.465 42.479 42.059 -0.075 0.000 1.178 109 L HN -0.204 nan 8.230 nan 0.000 0.473 110 R N 3.582 124.030 120.500 -0.087 0.000 2.453 110 R HA 0.346 4.686 4.340 0.000 0.000 0.233 110 R C -1.028 175.207 176.300 -0.108 0.000 0.895 110 R CA -0.251 55.800 56.100 -0.081 0.000 1.028 110 R CB 0.519 30.779 30.300 -0.065 0.000 1.255 110 R HN 0.497 nan 8.270 nan 0.000 0.571 111 L N 1.066 122.197 121.223 -0.154 0.000 2.455 111 L HA 0.558 4.898 4.340 0.000 0.000 0.264 111 L C -1.717 175.001 176.870 -0.253 0.000 0.968 111 L CA -0.749 53.965 54.840 -0.210 0.000 0.827 111 L CB 2.203 44.094 42.059 -0.280 0.000 1.317 111 L HN -0.033 nan 8.230 nan 0.000 0.407 112 I N 5.483 125.911 120.570 -0.236 0.000 2.466 112 I HA 0.469 4.639 4.170 0.000 0.000 0.289 112 I C -0.910 175.037 176.117 -0.284 0.000 1.026 112 I CA -0.524 60.635 61.300 -0.235 0.000 1.078 112 I CB 1.818 39.736 38.000 -0.138 0.000 1.249 112 I HN 0.453 nan 8.210 nan 0.000 0.429 113 L N 6.505 127.497 121.223 -0.386 0.000 2.319 113 L HA 0.687 5.027 4.340 0.000 0.000 0.267 113 L C -0.844 175.914 176.870 -0.187 0.000 1.011 113 L CA -0.907 53.648 54.840 -0.475 0.000 0.818 113 L CB 2.360 43.724 42.059 -1.159 0.000 1.316 113 L HN 0.416 nan 8.230 nan 0.000 0.432 114 L N -0.325 120.943 121.223 0.075 0.000 2.393 114 L HA 0.362 4.702 4.340 0.000 0.000 0.260 114 L C 0.803 177.902 176.870 0.381 0.000 1.002 114 L CA -0.292 54.659 54.840 0.185 0.000 0.818 114 L CB 2.489 44.625 42.059 0.127 0.000 1.369 114 L HN 0.780 nan 8.230 nan 0.000 0.412 115 S N -0.420 115.409 115.700 0.215 0.000 2.348 115 S HA 0.022 4.492 4.470 0.000 0.000 0.219 115 S C 0.359 175.065 174.600 0.176 0.000 1.033 115 S CA 0.607 58.877 58.200 0.117 0.000 0.974 115 S CB -0.247 62.860 63.200 -0.155 0.000 0.868 115 S HN 0.811 nan 8.310 nan 0.000 0.459 116 H N -1.404 117.688 119.070 0.037 0.000 3.037 116 H HA 0.610 5.166 4.556 0.000 0.000 0.336 116 H C -1.322 174.062 175.328 0.093 0.000 1.323 116 H CA -0.518 55.552 56.048 0.037 0.000 1.159 116 H CB 1.119 30.877 29.762 -0.006 0.000 1.882 116 H HN 0.196 nan 8.280 nan 0.000 0.535 117 A N 2.450 125.366 122.820 0.161 0.000 3.117 117 A HA 0.179 4.499 4.320 0.000 0.000 0.255 117 A C -0.296 177.516 177.584 0.380 0.000 1.583 117 A CA -0.304 51.855 52.037 0.204 0.000 1.234 117 A CB -1.400 17.752 19.000 0.254 0.000 1.076 117 A HN 0.666 nan 8.150 nan 0.000 0.653 118 H N -0.808 118.354 119.070 0.153 0.000 2.483 118 H HA 0.398 4.954 4.556 0.000 0.000 0.338 118 H C 1.546 176.795 175.328 -0.132 0.000 1.152 118 H CA -0.368 55.826 56.048 0.243 0.000 1.264 118 H CB 1.714 31.785 29.762 0.514 0.000 1.510 118 H HN 0.427 nan 8.280 nan 0.000 0.530 119 A N 2.247 125.079 122.820 0.019 0.000 1.948 119 A HA -0.241 4.079 4.320 0.000 0.000 0.220 119 A C 1.859 179.274 177.584 -0.283 0.000 1.177 119 A CA 1.737 53.611 52.037 -0.271 0.000 0.636 119 A CB -0.292 18.782 19.000 0.123 0.000 0.815 119 A HN 0.663 nan 8.150 nan 0.000 0.449 120 N N -1.401 117.152 118.700 -0.246 0.000 2.461 120 N HA -0.006 4.734 4.740 0.000 0.000 0.188 120 N C 0.876 175.965 175.510 -0.702 0.000 1.134 120 N CA 0.645 53.436 53.050 -0.432 0.000 0.878 120 N CB -0.072 38.160 38.487 -0.425 0.000 0.972 120 N HN 0.685 nan 8.380 nan 0.000 0.456 121 H N -2.511 116.464 119.070 -0.159 0.000 3.067 121 H HA 0.373 4.929 4.556 0.000 0.000 0.241 121 H C 0.637 175.838 175.328 -0.211 0.000 0.961 121 H CA 0.312 56.246 56.048 -0.190 0.000 1.123 121 H CB 0.465 30.052 29.762 -0.292 0.000 1.448 121 H HN 0.122 nan 8.280 nan 0.000 0.457 122 A N 1.053 123.732 122.820 -0.236 0.000 2.470 122 A HA 0.364 4.684 4.320 0.000 0.000 0.251 122 A C 2.245 179.596 177.584 -0.388 0.000 1.245 122 A CA 0.641 52.519 52.037 -0.264 0.000 0.932 122 A CB -0.337 18.534 19.000 -0.215 0.000 1.037 122 A HN 0.308 nan 8.150 nan 0.000 0.522 123 G N 2.168 110.703 108.800 -0.442 0.000 2.719 123 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 123 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 123 G C -0.325 174.528 174.900 -0.078 0.000 1.234 123 G CA 1.695 46.610 45.100 -0.308 0.000 0.788 123 G HN 0.505 nan 8.290 nan 0.000 0.619 124 P HA 0.229 nan 4.420 nan 0.000 0.257 124 P C 1.528 178.830 177.300 0.003 0.000 1.325 124 P CA -0.134 62.961 63.100 -0.009 0.000 0.850 124 P CB 0.462 32.149 31.700 -0.022 0.000 1.324 125 V N 0.974 120.891 119.914 0.006 0.000 2.332 125 V HA -0.279 3.841 4.120 0.000 0.000 0.248 125 V C 2.708 178.820 176.094 0.031 0.000 1.055 125 V CA 2.472 64.781 62.300 0.014 0.000 1.038 125 V CB -1.507 30.334 31.823 0.030 0.000 0.651 125 V HN 0.174 nan 8.190 nan 0.000 0.450 126 A N -0.487 122.370 122.820 0.063 0.000 1.902 126 A HA -0.273 4.047 4.320 0.000 0.000 0.217 126 A C 2.310 179.911 177.584 0.027 0.000 1.181 126 A CA 1.995 54.062 52.037 0.051 0.000 0.623 126 A CB -0.496 18.546 19.000 0.069 0.000 0.818 126 A HN 0.629 nan 8.150 nan 0.000 0.443 127 E N -0.196 120.019 120.200 0.026 0.000 2.106 127 E HA -0.118 4.232 4.350 0.000 0.000 0.192 127 E C 1.915 178.516 176.600 0.001 0.000 0.984 127 E CA 0.780 57.187 56.400 0.012 0.000 0.806 127 E CB -0.202 29.505 29.700 0.013 0.000 0.750 127 E HN 0.617 nan 8.360 nan 0.000 0.458 128 L N 0.741 121.962 121.223 -0.003 0.000 2.079 128 L HA -0.219 4.121 4.340 0.000 0.000 0.210 128 L C 2.624 179.482 176.870 -0.019 0.000 1.081 128 L CA 1.374 56.205 54.840 -0.016 0.000 0.752 128 L CB -0.327 41.717 42.059 -0.024 0.000 0.896 128 L HN 0.088 nan 8.230 nan 0.000 0.433 129 K N -0.253 120.140 120.400 -0.013 0.000 2.057 129 K HA -0.154 4.166 4.320 0.000 0.000 0.207 129 K C 2.254 178.847 176.600 -0.012 0.000 1.049 129 K CA 1.277 57.556 56.287 -0.014 0.000 0.931 129 K CB -0.066 32.431 32.500 -0.005 0.000 0.714 129 K HN 0.327 nan 8.250 nan 0.000 0.440 130 R N 0.213 120.709 120.500 -0.007 0.000 2.093 130 R HA -0.009 4.331 4.340 0.000 0.000 0.224 130 R C 2.133 178.427 176.300 -0.011 0.000 1.101 130 R CA 0.868 56.964 56.100 -0.007 0.000 0.979 130 R CB -0.056 30.242 30.300 -0.002 0.000 0.877 130 R HN 0.107 nan 8.270 nan 0.000 0.441 131 R N 0.362 120.854 120.500 -0.012 0.000 2.276 131 R HA 0.017 4.357 4.340 0.000 0.000 0.196 131 R C 0.764 177.051 176.300 -0.021 0.000 0.961 131 R CA 0.929 57.020 56.100 -0.015 0.000 1.024 131 R CB 0.394 30.685 30.300 -0.015 0.000 0.940 131 R HN 0.211 nan 8.270 nan 0.000 0.480 132 T N -5.114 109.425 114.554 -0.024 0.000 2.865 132 T HA 0.404 4.754 4.350 0.000 0.000 0.294 132 T C 0.767 175.449 174.700 -0.029 0.000 1.119 132 T CA -0.709 61.373 62.100 -0.030 0.000 1.007 132 T CB 2.082 70.926 68.868 -0.039 0.000 1.225 132 T HN -0.009 nan 8.240 nan 0.000 0.515 133 G N -0.081 108.699 108.800 -0.033 0.000 3.233 133 G HA2 0.488 4.448 3.960 0.000 0.000 0.227 133 G HA3 0.488 4.448 3.960 0.000 0.000 0.227 133 G C 0.659 175.535 174.900 -0.039 0.000 1.175 133 G CA 0.018 45.099 45.100 -0.031 0.000 0.781 133 G HN 1.174 nan 8.290 nan 0.000 0.542 134 A N 0.401 123.193 122.820 -0.047 0.000 2.466 134 A HA 0.551 4.871 4.320 0.000 0.000 0.238 134 A C 0.400 177.951 177.584 -0.055 0.000 1.074 134 A CA 0.251 52.251 52.037 -0.062 0.000 0.774 134 A CB 0.499 19.455 19.000 -0.074 0.000 1.015 134 A HN 0.318 nan 8.150 nan 0.000 0.498 135 K N 0.326 120.686 120.400 -0.067 0.000 2.328 135 K HA 0.599 4.919 4.320 0.000 0.000 0.246 135 K C -1.412 175.146 176.600 -0.071 0.000 0.955 135 K CA -0.794 55.460 56.287 -0.055 0.000 0.817 135 K CB 2.283 34.756 32.500 -0.045 0.000 1.208 135 K HN 0.391 nan 8.250 nan 0.000 0.432 136 V N 1.616 121.502 119.914 -0.047 0.000 2.394 136 V HA 0.508 4.628 4.120 0.000 0.000 0.282 136 V C -0.343 175.736 176.094 -0.025 0.000 1.031 136 V CA -0.749 61.524 62.300 -0.045 0.000 0.881 136 V CB 1.238 33.053 31.823 -0.012 0.000 0.982 136 V HN 0.893 nan 8.190 nan 0.000 0.451 137 A N 3.947 126.744 122.820 -0.037 0.000 2.337 137 A HA 1.029 5.349 4.320 0.000 0.000 0.329 137 A C -0.140 177.523 177.584 0.132 0.000 1.146 137 A CA -0.026 52.033 52.037 0.037 0.000 0.800 137 A CB 1.610 20.623 19.000 0.021 0.000 1.220 137 A HN 1.631 nan 8.150 nan 0.000 0.472 138 A N 1.799 124.726 122.820 0.178 0.000 2.586 138 A HA 0.659 4.979 4.320 0.000 0.000 0.291 138 A C -0.663 177.023 177.584 0.170 0.000 1.062 138 A CA -0.564 51.601 52.037 0.213 0.000 0.666 138 A CB 0.629 19.711 19.000 0.138 0.000 1.281 138 A HN 1.365 nan 8.150 nan 0.000 0.421 139 N N 0.510 119.278 118.700 0.113 0.000 2.364 139 N HA 0.548 5.288 4.740 0.000 0.000 0.264 139 N C 1.148 176.638 175.510 -0.032 0.000 1.263 139 N CA 0.163 53.227 53.050 0.022 0.000 0.959 139 N CB 0.394 38.685 38.487 -0.327 0.000 1.204 139 N HN 0.996 nan 8.380 nan 0.000 0.550 140 A N -0.011 122.778 122.820 -0.051 0.000 1.851 140 A HA -0.186 4.134 4.320 0.000 0.000 0.216 140 A C 1.856 179.398 177.584 -0.070 0.000 1.195 140 A CA 1.402 53.414 52.037 -0.042 0.000 0.622 140 A CB -0.892 18.088 19.000 -0.035 0.000 0.831 140 A HN 0.770 nan 8.150 nan 0.000 0.444 141 E N 0.161 120.284 120.200 -0.128 0.000 2.097 141 E HA -0.161 4.189 4.350 0.000 0.000 0.196 141 E C 2.307 178.865 176.600 -0.071 0.000 1.000 141 E CA 1.631 57.959 56.400 -0.121 0.000 0.804 141 E CB -0.463 29.129 29.700 -0.179 0.000 0.740 141 E HN 0.553 nan 8.360 nan 0.000 0.454 142 S N 0.385 116.046 115.700 -0.065 0.000 2.428 142 S HA -0.012 4.458 4.470 0.000 0.000 0.230 142 S C 1.971 176.596 174.600 0.042 0.000 1.014 142 S CA 0.716 58.922 58.200 0.011 0.000 0.957 142 S CB 0.043 63.261 63.200 0.030 0.000 0.784 142 S HN 0.375 nan 8.310 nan 0.000 0.499 143 A N 1.387 124.220 122.820 0.021 0.000 1.897 143 A HA -0.026 4.294 4.320 0.000 0.000 0.215 143 A C 2.388 179.985 177.584 0.022 0.000 1.181 143 A CA 1.558 53.614 52.037 0.031 0.000 0.620 143 A CB -0.859 18.156 19.000 0.025 0.000 0.821 143 A HN 0.509 nan 8.150 nan 0.000 0.443 144 V N -2.492 117.424 119.914 0.002 0.000 2.548 144 V HA -0.089 4.031 4.120 0.000 0.000 0.249 144 V C 2.202 178.299 176.094 0.004 0.000 1.055 144 V CA 1.765 64.062 62.300 -0.006 0.000 1.065 144 V CB -0.818 30.990 31.823 -0.025 0.000 0.681 144 V HN 0.291 nan 8.190 nan 0.000 0.462 145 L N -0.139 121.099 121.223 0.025 0.000 2.156 145 L HA 0.102 4.442 4.340 0.000 0.000 0.208 145 L C 2.181 179.108 176.870 0.094 0.000 1.095 145 L CA 1.990 56.866 54.840 0.061 0.000 0.770 145 L CB -0.630 41.490 42.059 0.101 0.000 0.914 145 L HN 0.442 nan 8.230 nan 0.000 0.439 146 L N -0.366 120.926 121.223 0.115 0.000 2.109 146 L HA 0.044 4.384 4.340 0.000 0.000 0.207 146 L C 2.394 179.293 176.870 0.048 0.000 1.086 146 L CA 1.817 56.751 54.840 0.156 0.000 0.760 146 L CB -0.805 41.349 42.059 0.158 0.000 0.910 146 L HN 0.196 nan 8.230 nan 0.000 0.437 147 A N 0.191 123.023 122.820 0.020 0.000 2.121 147 A HA -0.142 4.178 4.320 0.000 0.000 0.218 147 A C 2.059 179.614 177.584 -0.047 0.000 1.154 147 A CA 1.353 53.385 52.037 -0.009 0.000 0.679 147 A CB -0.600 18.398 19.000 -0.004 0.000 0.795 147 A HN 0.623 nan 8.150 nan 0.000 0.458 148 R N -1.234 119.226 120.500 -0.068 0.000 2.652 148 R HA 0.344 4.684 4.340 0.000 0.000 0.372 148 R C 0.798 176.984 176.300 -0.190 0.000 1.104 148 R CA 0.505 56.547 56.100 -0.097 0.000 1.072 148 R CB -0.910 29.353 30.300 -0.062 0.000 1.367 148 R HN 0.594 nan 8.270 nan 0.000 0.577 149 G N 0.473 109.070 108.800 -0.338 0.000 2.244 149 G HA2 -0.319 3.641 3.960 0.000 0.000 0.274 149 G HA3 -0.319 3.641 3.960 0.000 0.000 0.274 149 G C 0.885 175.232 174.900 -0.922 0.000 1.002 149 G CA 0.645 45.271 45.100 -0.790 0.000 0.740 149 G HN 1.138 nan 8.290 nan 0.000 0.516 150 G N -1.890 106.684 108.800 -0.376 0.000 2.217 150 G HA2 0.038 3.998 3.960 0.000 0.000 0.246 150 G HA3 0.038 3.998 3.960 0.000 0.000 0.246 150 G C 0.961 175.879 174.900 0.030 0.000 0.990 150 G CA 1.314 46.420 45.100 0.010 0.000 0.627 150 G HN 2.418 nan 8.290 nan 0.000 0.522 151 S N 0.130 115.799 115.700 -0.052 0.000 2.584 151 S HA 0.408 4.878 4.470 0.000 0.000 0.270 151 S C 0.502 175.099 174.600 -0.005 0.000 1.346 151 S CA 1.125 59.313 58.200 -0.019 0.000 1.018 151 S CB 1.284 64.458 63.200 -0.045 0.000 0.899 151 S HN 1.526 nan 8.310 nan 0.000 0.542 152 D N 0.023 120.422 120.400 -0.001 0.000 2.705 152 D HA -0.192 4.448 4.640 0.000 0.000 0.240 152 D C -0.719 175.567 176.300 -0.024 0.000 1.137 152 D CA 1.136 55.125 54.000 -0.018 0.000 0.677 152 D CB -1.712 39.068 40.800 -0.034 0.000 1.049 152 D HN 0.826 nan 8.370 nan 0.000 0.427 153 D N -0.414 119.990 120.400 0.007 0.000 2.389 153 D HA 0.123 4.763 4.640 0.000 0.000 0.247 153 D C 1.932 178.148 176.300 -0.140 0.000 1.128 153 D CA -0.425 53.570 54.000 -0.009 0.000 0.884 153 D CB 0.588 41.438 40.800 0.082 0.000 1.194 153 D HN 0.197 nan 8.370 nan 0.000 0.441 154 L N 2.967 124.032 121.223 -0.263 0.000 2.263 154 L HA -0.191 4.149 4.340 0.000 0.000 0.216 154 L C 1.188 177.584 176.870 -0.790 0.000 1.111 154 L CA 1.124 55.647 54.840 -0.528 0.000 0.773 154 L CB -0.572 41.091 42.059 -0.660 0.000 0.906 154 L HN 0.663 nan 8.230 nan 0.000 0.439 155 H N -3.459 115.392 119.070 -0.366 0.000 3.266 155 H HA 0.129 4.685 4.556 0.000 0.000 0.246 155 H C 1.459 176.697 175.328 -0.149 0.000 0.998 155 H CA 0.174 55.978 56.048 -0.406 0.000 1.152 155 H CB 0.529 29.757 29.762 -0.890 0.000 1.466 155 H HN 0.182 nan 8.280 nan 0.000 0.481 156 F N 1.363 121.363 119.950 0.084 0.000 2.717 156 F HA 0.397 4.924 4.527 0.000 0.000 0.295 156 F C 1.626 177.442 175.800 0.027 0.000 1.117 156 F CA 0.520 58.558 58.000 0.064 0.000 1.361 156 F CB 0.188 39.214 39.000 0.044 0.000 1.112 156 F HN 0.232 nan 8.300 nan 0.000 0.594 161 G N 0.610 109.449 108.800 0.065 0.000 2.623 161 G HA2 0.181 4.141 3.960 0.000 0.000 0.214 161 G HA3 0.181 4.141 3.960 0.000 0.000 0.214 161 G C 0.770 175.681 174.900 0.019 0.000 1.138 161 G CA 0.270 45.390 45.100 0.034 0.000 0.794 161 G HN 0.351 nan 8.290 nan 0.000 0.535 162 I N -0.646 119.956 120.570 0.052 0.000 2.641 162 I HA 0.411 4.581 4.170 0.000 0.000 0.275 162 I C -0.834 175.363 176.117 0.134 0.000 1.129 162 I CA -0.607 60.735 61.300 0.070 0.000 1.094 162 I CB 1.533 39.557 38.000 0.039 0.000 1.232 162 I HN -0.330 nan 8.210 nan 0.000 0.503 163 T N 3.729 118.338 114.554 0.092 0.000 2.925 163 T HA 0.711 5.061 4.350 0.000 0.000 0.285 163 T C -0.833 173.933 174.700 0.110 0.000 1.021 163 T CA -0.353 61.767 62.100 0.033 0.000 1.042 163 T CB 1.377 70.221 68.868 -0.040 0.000 1.037 163 T HN 0.539 nan 8.240 nan 0.000 0.481 164 Y N -0.619 119.699 120.300 0.029 0.000 2.588 164 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 164 Y C -3.128 172.784 175.900 0.020 0.000 1.065 164 Y CA -3.595 54.517 58.100 0.021 0.000 1.038 164 Y CB -0.120 38.354 38.460 0.024 0.000 1.297 164 Y HN 0.322 nan 8.280 nan 0.000 0.467 165 P HA -0.008 nan 4.420 nan 0.000 0.255 165 P C -2.294 175.023 177.300 0.028 0.000 1.173 165 P CA -0.114 63.014 63.100 0.046 0.000 0.780 165 P CB 0.031 31.785 31.700 0.089 0.000 0.758 169 N N 1.175 119.889 118.700 0.023 0.000 2.434 169 N HA 0.518 5.258 4.740 0.000 0.000 0.272 169 N C 0.101 175.624 175.510 0.021 0.000 1.040 169 N CA 0.256 53.318 53.050 0.019 0.000 0.956 169 N CB 1.846 40.339 38.487 0.010 0.000 1.108 169 N HN 0.989 nan 8.380 nan 0.000 0.481 170 A N 1.726 124.562 122.820 0.026 0.000 2.450 170 A HA 0.113 4.433 4.320 0.000 0.000 0.255 170 A C 0.429 178.024 177.584 0.019 0.000 1.096 170 A CA -0.176 51.877 52.037 0.028 0.000 0.778 170 A CB 0.098 19.123 19.000 0.041 0.000 1.031 170 A HN 0.633 nan 8.150 nan 0.000 0.494 171 D N 0.212 120.619 120.400 0.011 0.000 2.289 171 D HA 0.096 4.736 4.640 0.000 0.000 0.207 171 D C 0.845 177.153 176.300 0.014 0.000 0.966 171 D CA 0.952 54.956 54.000 0.007 0.000 0.868 171 D CB 0.244 41.041 40.800 -0.005 0.000 0.943 171 D HN 0.550 nan 8.370 nan 0.000 0.514 172 R N 0.831 121.346 120.500 0.024 0.000 2.522 172 R HA 0.296 4.636 4.340 0.000 0.000 0.283 172 R C -1.678 174.659 176.300 0.062 0.000 1.074 172 R CA -0.581 55.541 56.100 0.037 0.000 0.925 172 R CB 1.054 31.373 30.300 0.032 0.000 1.205 172 R HN -0.134 nan 8.270 nan 0.000 0.436 173 I N 5.498 126.107 120.570 0.065 0.000 2.428 173 I HA 0.334 4.504 4.170 0.000 0.000 0.296 173 I C 0.213 176.397 176.117 0.111 0.000 0.985 173 I CA -0.676 60.675 61.300 0.085 0.000 1.260 173 I CB 1.573 39.611 38.000 0.064 0.000 1.389 173 I HN 0.440 nan 8.210 nan 0.000 0.484 174 V N 4.292 124.304 119.914 0.164 0.000 2.656 174 V HA 0.605 4.725 4.120 0.000 0.000 0.307 174 V C -0.135 176.106 176.094 0.245 0.000 1.051 174 V CA -0.921 61.488 62.300 0.182 0.000 0.893 174 V CB 2.212 34.177 31.823 0.235 0.000 0.999 174 V HN 0.553 nan 8.190 nan 0.000 0.426 175 M N 2.094 121.761 119.600 0.112 0.000 2.245 175 M HA 0.452 4.932 4.480 0.000 0.000 0.292 175 M C -0.044 175.985 176.300 -0.451 0.000 1.176 175 M CA -0.240 55.081 55.300 0.034 0.000 1.035 175 M CB 0.631 33.223 32.600 -0.015 0.000 1.440 175 M HN 0.980 nan 8.290 nan 0.000 0.494 176 D N 0.059 119.883 120.400 -0.961 0.000 2.425 176 D HA 0.351 4.991 4.640 0.000 0.000 0.247 176 D C 1.038 176.927 176.300 -0.686 0.000 1.147 176 D CA 1.669 54.778 54.000 -1.485 0.000 0.879 176 D CB 0.473 40.554 40.800 -1.199 0.000 1.179 176 D HN 0.780 nan 8.370 nan 0.000 0.456 177 G N 3.028 111.434 108.800 -0.656 0.000 2.162 177 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 177 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 177 G C 0.367 175.099 174.900 -0.280 0.000 0.976 177 G CA 0.407 45.237 45.100 -0.449 0.000 0.655 177 G HN 0.636 nan 8.290 nan 0.000 0.533 178 E N 0.281 120.334 120.200 -0.245 0.000 2.338 178 E HA 0.471 4.821 4.350 0.000 0.000 0.272 178 E C 0.782 177.394 176.600 0.020 0.000 1.029 178 E CA -0.100 56.252 56.400 -0.080 0.000 0.872 178 E CB 1.082 30.767 29.700 -0.025 0.000 1.015 178 E HN 0.830 nan 8.360 nan 0.000 0.417 179 V N 2.895 122.849 119.914 0.066 0.000 2.547 179 V HA 0.611 4.731 4.120 0.000 0.000 0.299 179 V C -0.347 175.850 176.094 0.173 0.000 1.040 179 V CA -0.641 61.747 62.300 0.147 0.000 0.913 179 V CB 1.235 33.121 31.823 0.106 0.000 0.992 179 V HN 0.571 nan 8.190 nan 0.000 0.449 180 I N 3.455 124.174 120.570 0.249 0.000 2.465 180 I HA 0.507 4.677 4.170 0.000 0.000 0.291 180 I C -0.133 176.120 176.117 0.226 0.000 1.014 180 I CA -0.319 61.095 61.300 0.190 0.000 1.093 180 I CB 2.392 40.471 38.000 0.132 0.000 1.267 180 I HN 0.684 nan 8.210 nan 0.000 0.431 181 T N 5.471 120.113 114.554 0.147 0.000 2.770 181 T HA 0.460 4.810 4.350 0.000 0.000 0.283 181 T C -0.346 174.423 174.700 0.115 0.000 0.988 181 T CA -0.463 61.722 62.100 0.142 0.000 0.957 181 T CB 1.492 70.411 68.868 0.085 0.000 0.930 181 T HN 0.195 nan 8.240 nan 0.000 0.443 182 V N 2.593 122.601 119.914 0.158 0.000 2.350 182 V HA 0.639 4.759 4.120 0.000 0.000 0.285 182 V C 0.969 177.109 176.094 0.077 0.000 1.014 182 V CA -0.729 61.631 62.300 0.099 0.000 0.831 182 V CB 0.819 32.701 31.823 0.098 0.000 1.000 182 V HN 1.192 nan 8.190 nan 0.000 0.433 183 G N 3.828 112.654 108.800 0.044 0.000 2.359 183 G HA2 0.101 4.061 3.960 0.000 0.000 0.298 183 G HA3 0.101 4.061 3.960 0.000 0.000 0.298 183 G C 1.214 176.127 174.900 0.022 0.000 1.030 183 G CA 0.611 45.729 45.100 0.030 0.000 1.149 183 G HN 2.211 nan 8.290 nan 0.000 0.512 184 G N -0.970 107.843 108.800 0.023 0.000 2.302 184 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 184 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 184 G C 0.713 175.616 174.900 0.005 0.000 0.995 184 G CA 0.735 45.842 45.100 0.013 0.000 0.622 184 G HN 1.417 nan 8.290 nan 0.000 0.538 185 I N 1.137 121.708 120.570 0.002 0.000 2.519 185 I HA 0.435 4.605 4.170 0.000 0.000 0.287 185 I C 0.433 176.533 176.117 -0.027 0.000 1.047 185 I CA -0.543 60.730 61.300 -0.044 0.000 1.381 185 I CB 1.459 39.406 38.000 -0.088 0.000 1.417 185 I HN -0.108 nan 8.210 nan 0.000 0.540 186 V N 6.424 126.293 119.914 -0.074 0.000 2.495 186 V HA 0.392 4.512 4.120 0.000 0.000 0.298 186 V C -0.532 175.544 176.094 -0.029 0.000 1.031 186 V CA -0.527 61.787 62.300 0.023 0.000 0.871 186 V CB 1.646 33.505 31.823 0.059 0.000 0.988 186 V HN 0.364 nan 8.190 nan 0.000 0.432 187 F N 1.875 121.930 119.950 0.175 0.000 2.436 187 F HA 0.630 5.157 4.527 0.000 0.000 0.340 187 F C 0.670 176.698 175.800 0.380 0.000 1.113 187 F CA -0.311 57.867 58.000 0.296 0.000 1.022 187 F CB 2.129 41.202 39.000 0.122 0.000 1.128 187 F HN 0.341 nan 8.300 nan 0.000 0.466 188 T N 2.670 117.586 114.554 0.604 0.000 2.812 188 T HA 0.645 4.995 4.350 0.000 0.000 0.282 188 T C -0.487 174.316 174.700 0.170 0.000 0.990 188 T CA -0.670 61.622 62.100 0.319 0.000 0.960 188 T CB 1.419 70.386 68.868 0.165 0.000 0.948 188 T HN 0.673 nan 8.240 nan 0.000 0.438 189 A N 3.118 125.783 122.820 -0.258 0.000 2.309 189 A HA 0.569 4.889 4.320 0.000 0.000 0.290 189 A C -0.700 176.459 177.584 -0.708 0.000 1.206 189 A CA -0.400 51.170 52.037 -0.778 0.000 0.850 189 A CB -0.222 18.280 19.000 -0.830 0.000 1.118 189 A HN 0.931 nan 8.150 nan 0.000 0.523 190 H N 2.215 121.071 119.070 -0.356 0.000 2.685 190 H HA 0.427 4.983 4.556 -0.000 0.000 0.307 190 H C -0.934 174.358 175.328 -0.061 0.000 1.017 190 H CA -0.603 55.322 56.048 -0.205 0.000 1.237 190 H CB 0.460 30.159 29.762 -0.104 0.000 1.409 190 H HN 0.522 nan 8.280 nan 0.000 0.488 191 F N 4.554 124.431 119.950 -0.120 0.000 2.538 191 F HA 0.174 4.701 4.527 0.000 0.000 0.371 191 F C 0.815 176.559 175.800 -0.093 0.000 1.087 191 F CA -0.546 57.382 58.000 -0.120 0.000 1.250 191 F CB -0.139 38.798 39.000 -0.104 0.000 1.110 191 F HN 0.521 nan 8.300 nan 0.000 0.570 195 G N 0.893 109.419 108.800 -0.457 0.000 3.118 195 G HA2 0.134 4.094 3.960 0.000 0.000 0.105 195 G HA3 0.134 4.094 3.960 0.000 0.000 0.105 195 G C 0.979 175.556 174.900 -0.538 0.000 1.918 195 G CA 1.071 45.488 45.100 -1.138 0.000 1.038 195 G HN 1.856 nan 8.290 nan 0.000 0.293 196 H N 1.899 120.702 119.070 -0.446 0.000 2.325 196 H HA 0.030 4.586 4.556 0.000 0.000 0.293 196 H C 1.347 176.724 175.328 0.082 0.000 1.106 196 H CA 3.161 59.206 56.048 -0.006 0.000 1.247 196 H CB -0.126 29.514 29.762 -0.203 0.000 1.359 196 H HN 0.734 nan 8.280 nan 0.000 0.488 197 T N -4.270 110.200 114.554 -0.140 0.000 2.909 197 T HA 0.311 4.661 4.350 0.000 0.000 0.299 197 T C -2.383 172.290 174.700 -0.045 0.000 1.073 197 T CA -1.755 60.280 62.100 -0.108 0.000 0.999 197 T CB 2.336 71.090 68.868 -0.190 0.000 1.098 197 T HN -0.115 nan 8.240 nan 0.000 0.477 198 P HA 0.159 nan 4.420 nan 0.000 0.230 198 P C 1.358 178.560 177.300 -0.164 0.000 1.158 198 P CA 0.608 63.660 63.100 -0.080 0.000 0.769 198 P CB -0.115 31.453 31.700 -0.220 0.000 0.807 199 G N -1.384 107.327 108.800 -0.149 0.000 2.986 199 G HA2 -0.019 3.941 3.960 0.000 0.000 0.213 199 G HA3 -0.019 3.941 3.960 0.000 0.000 0.213 199 G C 0.402 175.191 174.900 -0.184 0.000 1.156 199 G CA 0.005 44.979 45.100 -0.209 0.000 0.763 199 G HN 0.111 nan 8.290 nan 0.000 0.547 200 S N 1.245 116.877 115.700 -0.114 0.000 2.931 200 S HA 0.198 4.668 4.470 0.000 0.000 0.342 200 S C 0.214 174.765 174.600 -0.082 0.000 1.220 200 S CA 0.551 58.711 58.200 -0.067 0.000 1.045 200 S CB 0.209 63.343 63.200 -0.109 0.000 0.758 200 S HN 0.295 nan 8.310 nan 0.000 0.508 201 T N 3.271 117.800 114.554 -0.042 0.000 2.863 201 T HA 0.649 4.999 4.350 0.000 0.000 0.285 201 T C -0.251 174.367 174.700 -0.137 0.000 1.009 201 T CA -0.573 61.469 62.100 -0.096 0.000 0.989 201 T CB 1.735 70.504 68.868 -0.166 0.000 1.004 201 T HN 0.636 nan 8.240 nan 0.000 0.455 202 A N 2.356 125.094 122.820 -0.137 0.000 2.292 202 A HA 0.706 5.026 4.320 0.000 0.000 0.319 202 A C -1.349 176.210 177.584 -0.040 0.000 1.206 202 A CA -0.746 51.264 52.037 -0.044 0.000 0.835 202 A CB 0.476 19.486 19.000 0.016 0.000 1.164 202 A HN 0.876 nan 8.150 nan 0.000 0.505 203 W N 1.320 122.821 121.300 0.335 0.000 2.529 203 W HA 0.545 5.205 4.660 -0.000 0.000 0.321 203 W C 0.163 177.061 176.519 0.632 0.000 1.047 203 W CA -0.131 57.520 57.345 0.511 0.000 1.216 203 W CB 2.398 32.175 29.460 0.529 0.000 1.357 203 W HN 0.778 nan 8.180 nan 0.000 0.489 204 T N 0.294 115.371 114.554 0.872 0.000 2.861 204 T HA 0.791 5.141 4.350 0.000 0.000 0.287 204 T C -1.082 174.027 174.700 0.681 0.000 1.003 204 T CA -0.745 61.714 62.100 0.598 0.000 0.977 204 T CB 1.148 70.189 68.868 0.287 0.000 0.996 204 T HN 0.604 nan 8.240 nan 0.000 0.448 205 W N 0.048 121.382 121.300 0.058 0.000 3.025 205 W HA 0.738 5.398 4.660 0.000 0.000 0.343 205 W C -1.706 174.752 176.519 -0.102 0.000 1.246 205 W CA -1.154 56.088 57.345 -0.172 0.000 1.178 205 W CB 0.951 30.038 29.460 -0.621 0.000 1.463 205 W HN 0.632 nan 8.180 nan 0.000 0.578 206 T N 1.904 116.414 114.554 -0.074 0.000 2.848 206 T HA 0.249 4.599 4.350 0.000 0.000 0.285 206 T C -1.082 173.581 174.700 -0.062 0.000 0.995 206 T CA -0.153 61.858 62.100 -0.148 0.000 0.970 206 T CB 1.788 70.607 68.868 -0.082 0.000 0.976 206 T HN 0.489 nan 8.240 nan 0.000 0.441 207 D N 1.188 121.537 120.400 -0.085 0.000 2.424 207 D HA 0.613 5.253 4.640 0.000 0.000 0.239 207 D C -0.161 176.128 176.300 -0.018 0.000 1.246 207 D CA 0.104 54.097 54.000 -0.011 0.000 1.129 207 D CB 1.255 42.100 40.800 0.075 0.000 1.199 207 D HN 0.622 nan 8.370 nan 0.000 0.584 208 T N -2.184 112.390 114.554 0.034 0.000 3.071 208 T HA 0.428 4.778 4.350 0.000 0.000 0.311 208 T C 0.078 174.806 174.700 0.046 0.000 1.042 208 T CA -0.719 61.403 62.100 0.037 0.000 1.028 208 T CB 1.900 70.805 68.868 0.061 0.000 1.068 208 T HN 0.269 nan 8.240 nan 0.000 0.451 209 R N 2.140 122.645 120.500 0.008 0.000 2.254 209 R HA 0.334 4.674 4.340 0.000 0.000 0.195 209 R C 0.929 177.222 176.300 -0.011 0.000 0.957 209 R CA 0.645 56.740 56.100 -0.009 0.000 1.024 209 R CB 0.147 30.435 30.300 -0.020 0.000 0.952 209 R HN 0.757 nan 8.270 nan 0.000 0.484 210 N N -1.187 117.513 118.700 0.001 0.000 2.475 210 N HA 0.147 4.887 4.740 0.000 0.000 0.272 210 N C -0.748 174.769 175.510 0.012 0.000 1.482 210 N CA 0.399 53.449 53.050 0.000 0.000 0.863 210 N CB 1.474 39.957 38.487 -0.007 0.000 1.400 210 N HN 0.249 nan 8.380 nan 0.000 0.489 211 G N 1.867 110.685 108.800 0.031 0.000 2.249 211 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 211 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 211 G C -0.074 174.837 174.900 0.019 0.000 1.036 211 G CA 0.320 45.443 45.100 0.037 0.000 0.824 211 G HN 0.201 nan 8.290 nan 0.000 0.504 212 K N 0.144 120.552 120.400 0.013 0.000 2.865 212 K HA 0.378 4.698 4.320 0.000 0.000 0.215 212 K C -2.632 173.964 176.600 -0.006 0.000 1.120 212 K CA -1.951 54.336 56.287 0.001 0.000 1.037 212 K CB 1.404 33.902 32.500 -0.004 0.000 1.233 212 K HN 0.001 nan 8.250 nan 0.000 0.577 213 P HA -0.170 nan 4.420 nan 0.000 0.258 213 P C -0.488 176.792 177.300 -0.034 0.000 1.136 213 P CA 0.484 63.571 63.100 -0.022 0.000 0.761 213 P CB 0.212 31.899 31.700 -0.022 0.000 0.724 214 V N 3.098 122.982 119.914 -0.050 0.000 2.555 214 V HA 0.484 4.604 4.120 0.000 0.000 0.302 214 V C 0.445 176.467 176.094 -0.120 0.000 1.038 214 V CA -1.108 61.149 62.300 -0.071 0.000 0.887 214 V CB 2.138 33.923 31.823 -0.065 0.000 0.991 214 V HN 0.233 nan 8.190 nan 0.000 0.434 215 R N 3.245 123.674 120.500 -0.118 0.000 2.242 215 R HA 0.577 4.917 4.340 0.000 0.000 0.334 215 R C -0.682 175.472 176.300 -0.243 0.000 1.071 215 R CA -0.020 55.984 56.100 -0.160 0.000 0.922 215 R CB 0.538 30.778 30.300 -0.100 0.000 1.023 215 R HN 0.707 nan 8.270 nan 0.000 0.458 216 I N 2.316 122.612 120.570 -0.456 0.000 2.331 216 I HA 0.341 4.511 4.170 0.000 0.000 0.292 216 I C 0.118 175.879 176.117 -0.592 0.000 0.998 216 I CA -0.216 60.677 61.300 -0.679 0.000 1.267 216 I CB 1.796 38.997 38.000 -1.331 0.000 1.386 216 I HN 0.562 nan 8.210 nan 0.000 0.476 217 A N 6.316 128.956 122.820 -0.300 0.000 2.310 217 A HA 0.447 4.767 4.320 0.000 0.000 0.304 217 A C -1.302 176.347 177.584 0.108 0.000 1.231 217 A CA -0.385 51.609 52.037 -0.072 0.000 0.799 217 A CB 0.377 19.355 19.000 -0.036 0.000 1.162 217 A HN 0.559 nan 8.150 nan 0.000 0.486 218 Y N 2.912 123.304 120.300 0.154 0.000 2.504 218 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 218 Y C 0.133 176.165 175.900 0.219 0.000 0.974 218 Y CA -1.349 56.900 58.100 0.249 0.000 1.232 218 Y CB 0.601 39.372 38.460 0.517 0.000 1.108 218 Y HN 0.810 nan 8.280 nan 0.000 0.509 219 A N 4.905 127.705 122.820 -0.033 0.000 2.337 219 A HA 0.457 4.777 4.320 0.000 0.000 0.329 219 A C -0.510 176.946 177.584 -0.213 0.000 1.146 219 A CA -0.782 51.204 52.037 -0.086 0.000 0.800 219 A CB 0.613 19.638 19.000 0.042 0.000 1.220 219 A HN 0.699 nan 8.150 nan 0.000 0.472 220 D N 1.121 121.431 120.400 -0.150 0.000 2.371 220 D HA 0.331 4.971 4.640 0.000 0.000 0.242 220 D C 0.556 176.833 176.300 -0.037 0.000 1.218 220 D CA 0.354 54.269 54.000 -0.141 0.000 0.945 220 D CB 0.688 41.447 40.800 -0.069 0.000 1.137 220 D HN 0.445 nan 8.370 nan 0.000 0.464 221 S N 0.386 115.997 115.700 -0.148 0.000 2.566 221 S HA 0.106 4.576 4.470 0.000 0.000 0.280 221 S C 0.823 175.375 174.600 -0.081 0.000 1.343 221 S CA -0.285 57.844 58.200 -0.118 0.000 1.036 221 S CB 0.464 63.362 63.200 -0.503 0.000 0.866 221 S HN 0.432 nan 8.310 nan 0.000 0.526 222 L N 1.123 122.367 121.223 0.034 0.000 3.122 222 L HA 0.154 4.494 4.340 0.000 0.000 0.274 222 L C 0.615 177.587 176.870 0.169 0.000 1.222 222 L CA -0.182 54.699 54.840 0.069 0.000 1.028 222 L CB 0.186 42.263 42.059 0.029 0.000 1.386 222 L HN 0.683 nan 8.230 nan 0.000 0.578 223 S N -0.098 115.652 115.700 0.084 0.000 2.624 223 S HA 0.791 5.261 4.470 0.000 0.000 0.263 223 S C 0.043 174.641 174.600 -0.003 0.000 1.287 223 S CA -0.280 57.950 58.200 0.049 0.000 0.990 223 S CB 2.305 65.520 63.200 0.026 0.000 0.950 223 S HN 0.164 nan 8.310 nan 0.000 0.561 227 G N 0.976 109.851 108.800 0.126 0.000 2.143 227 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 227 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 227 G C -0.038 175.053 174.900 0.317 0.000 0.991 227 G CA -0.208 45.017 45.100 0.210 0.000 0.689 227 G HN 0.469 nan 8.290 nan 0.000 0.522 228 Y N 0.546 120.859 120.300 0.022 0.000 2.442 228 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 228 Y C 1.081 177.004 175.900 0.038 0.000 1.129 228 Y CA -1.101 56.969 58.100 -0.049 0.000 1.365 228 Y CB 0.661 38.973 38.460 -0.247 0.000 1.233 228 Y HN 0.465 nan 8.280 nan 0.000 0.529 229 Q N 3.876 123.819 119.800 0.239 0.000 2.263 229 Q HA 0.145 4.485 4.340 0.000 0.000 0.270 229 Q C -0.328 175.767 176.000 0.158 0.000 1.104 229 Q CA 0.012 55.911 55.803 0.160 0.000 0.909 229 Q CB 0.344 29.160 28.738 0.131 0.000 1.214 229 Q HN 0.856 nan 8.270 nan 0.000 0.400 230 L N 2.935 124.220 121.223 0.103 0.000 2.051 230 L HA -0.024 4.316 4.340 0.000 0.000 0.202 230 L C 0.771 177.686 176.870 0.073 0.000 1.097 230 L CA 0.397 55.289 54.840 0.087 0.000 0.762 230 L CB -0.458 41.602 42.059 0.001 0.000 0.913 230 L HN 0.697 nan 8.230 nan 0.000 0.447 231 Q N 0.517 120.339 119.800 0.037 0.000 2.267 231 Q HA 0.448 4.788 4.340 0.000 0.000 0.255 231 Q C 0.422 176.449 176.000 0.046 0.000 0.923 231 Q CA 0.079 55.907 55.803 0.041 0.000 0.925 231 Q CB 1.127 29.873 28.738 0.015 0.000 1.195 231 Q HN 0.463 nan 8.270 nan 0.000 0.417 232 G N 2.242 111.075 108.800 0.054 0.000 2.132 232 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 232 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 232 G C -0.473 174.455 174.900 0.046 0.000 1.000 232 G CA -0.165 44.961 45.100 0.044 0.000 0.693 232 G HN 0.673 nan 8.290 nan 0.000 0.515 233 N N 0.635 119.376 118.700 0.068 0.000 2.414 233 N HA 0.400 5.140 4.740 0.000 0.000 0.256 233 N C -1.012 174.526 175.510 0.047 0.000 1.029 233 N CA -1.748 51.345 53.050 0.070 0.000 0.948 233 N CB 1.754 40.315 38.487 0.123 0.000 1.102 233 N HN 0.017 nan 8.380 nan 0.000 0.496 234 P HA 0.039 nan 4.420 nan 0.000 0.221 234 P C 1.029 178.302 177.300 -0.045 0.000 1.150 234 P CA 0.660 63.748 63.100 -0.020 0.000 0.800 234 P CB 0.516 32.201 31.700 -0.024 0.000 0.787 235 R N -1.965 118.502 120.500 -0.055 0.000 2.193 235 R HA 0.059 4.399 4.340 0.000 0.000 0.213 235 R C 0.255 176.498 176.300 -0.096 0.000 1.055 235 R CA 0.656 56.686 56.100 -0.116 0.000 0.995 235 R CB -0.702 29.480 30.300 -0.197 0.000 0.893 235 R HN 0.242 nan 8.270 nan 0.000 0.459 236 Y N -0.248 119.989 120.300 -0.105 0.000 2.569 236 Y HA 0.311 4.861 4.550 -0.000 0.000 0.310 236 Y C -2.096 173.791 175.900 -0.020 0.000 1.021 236 Y CA -3.267 54.803 58.100 -0.051 0.000 1.152 236 Y CB 1.263 39.731 38.460 0.014 0.000 1.140 236 Y HN -0.078 nan 8.280 nan 0.000 0.621 237 P HA -0.151 nan 4.420 nan 0.000 0.216 237 P C 0.106 177.461 177.300 0.092 0.000 1.150 237 P CA 1.942 65.040 63.100 -0.004 0.000 0.843 237 P CB 0.084 31.642 31.700 -0.237 0.000 0.787 238 H N -2.055 117.184 119.070 0.281 0.000 2.539 238 H HA 0.227 4.783 4.556 0.000 0.000 0.293 238 H C 1.406 176.859 175.328 0.210 0.000 1.156 238 H CA -0.500 55.681 56.048 0.222 0.000 1.012 238 H CB -0.368 29.502 29.762 0.180 0.000 1.600 238 H HN 0.031 nan 8.280 nan 0.000 0.538 239 L N 0.120 121.413 121.223 0.117 0.000 2.093 239 L HA -0.102 4.238 4.340 0.000 0.000 0.208 239 L C 1.732 178.617 176.870 0.025 0.000 1.085 239 L CA 1.283 55.849 54.840 -0.457 0.000 0.755 239 L CB -0.023 41.744 42.059 -0.487 0.000 0.904 239 L HN 0.441 nan 8.230 nan 0.000 0.435 240 I N 0.246 120.915 120.570 0.165 0.000 2.226 240 I HA -0.291 3.879 4.170 0.000 0.000 0.245 240 I C 2.546 178.793 176.117 0.217 0.000 1.100 240 I CA 1.807 63.273 61.300 0.278 0.000 1.374 240 I CB -0.327 37.791 38.000 0.197 0.000 1.057 240 I HN 0.467 nan 8.210 nan 0.000 0.413 241 E N 0.410 120.692 120.200 0.136 0.000 2.285 241 E HA -0.205 4.145 4.350 0.000 0.000 0.194 241 E C 1.278 177.892 176.600 0.022 0.000 0.997 241 E CA 1.032 57.475 56.400 0.072 0.000 0.845 241 E CB -0.135 29.576 29.700 0.018 0.000 0.782 241 E HN 0.388 nan 8.360 nan 0.000 0.491 242 D N 0.516 120.928 120.400 0.020 0.000 2.091 242 D HA -0.108 4.532 4.640 0.000 0.000 0.199 242 D C 1.609 177.764 176.300 -0.242 0.000 0.980 242 D CA 0.991 54.951 54.000 -0.066 0.000 0.831 242 D CB -0.458 40.340 40.800 -0.003 0.000 0.987 242 D HN 0.233 nan 8.370 nan 0.000 0.460 243 Y N 1.465 121.524 120.300 -0.401 0.000 2.053 243 Y HA -0.223 4.327 4.550 -0.000 0.000 0.277 243 Y C 2.649 177.871 175.900 -1.130 0.000 1.159 243 Y CA 1.599 59.177 58.100 -0.871 0.000 1.125 243 Y CB -0.076 37.679 38.460 -1.174 0.000 0.969 243 Y HN -0.117 nan 8.280 nan 0.000 0.492 244 R N -0.002 120.272 120.500 -0.377 0.000 2.136 244 R HA -0.280 4.060 4.340 0.000 0.000 0.242 244 R C 2.376 178.620 176.300 -0.093 0.000 1.131 244 R CA 2.145 58.216 56.100 -0.050 0.000 0.937 244 R CB -0.711 29.686 30.300 0.162 0.000 0.863 244 R HN 0.403 nan 8.270 nan 0.000 0.435 245 R N 0.570 121.010 120.500 -0.099 0.000 2.193 245 R HA -0.031 4.309 4.340 0.000 0.000 0.229 245 R C 1.811 178.046 176.300 -0.110 0.000 1.110 245 R CA 1.688 57.752 56.100 -0.059 0.000 0.988 245 R CB -0.120 30.159 30.300 -0.036 0.000 0.871 245 R HN 0.062 nan 8.270 nan 0.000 0.458 246 S N 0.708 116.242 115.700 -0.277 0.000 2.383 246 S HA -0.039 4.431 4.470 0.000 0.000 0.227 246 S C 1.425 175.920 174.600 -0.176 0.000 1.026 246 S CA 1.127 59.154 58.200 -0.287 0.000 0.981 246 S CB -0.246 62.667 63.200 -0.478 0.000 0.818 246 S HN 0.281 nan 8.310 nan 0.000 0.472 247 F N 2.042 121.957 119.950 -0.059 0.000 2.069 247 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 247 F C 2.643 178.426 175.800 -0.029 0.000 1.113 247 F CA 0.550 58.514 58.000 -0.059 0.000 1.214 247 F CB -1.419 37.551 39.000 -0.050 0.000 0.978 247 F HN 0.185 nan 8.300 nan 0.000 0.474 248 A N -0.803 122.121 122.820 0.172 0.000 2.125 248 A HA -0.126 4.194 4.320 0.000 0.000 0.219 248 A C 2.160 179.779 177.584 0.057 0.000 1.156 248 A CA 2.025 54.121 52.037 0.098 0.000 0.671 248 A CB -1.184 17.863 19.000 0.077 0.000 0.794 248 A HN 0.419 nan 8.150 nan 0.000 0.459 249 T N -0.911 113.668 114.554 0.041 0.000 2.852 249 T HA -0.041 4.309 4.350 0.000 0.000 0.256 249 T C 1.897 176.608 174.700 0.018 0.000 1.038 249 T CA 1.319 63.435 62.100 0.026 0.000 1.141 249 T CB -0.311 68.567 68.868 0.017 0.000 0.869 249 T HN 0.143 nan 8.240 nan 0.000 0.439 250 V N 1.530 121.469 119.914 0.042 0.000 2.343 250 V HA -0.157 3.963 4.120 0.000 0.000 0.247 250 V C 2.634 178.761 176.094 0.055 0.000 1.051 250 V CA 1.601 63.937 62.300 0.059 0.000 1.036 250 V CB -0.611 31.294 31.823 0.137 0.000 0.654 250 V HN 0.324 nan 8.190 nan 0.000 0.451 251 R N -0.088 120.451 120.500 0.066 0.000 2.134 251 R HA -0.165 4.175 4.340 0.000 0.000 0.248 251 R C 1.168 177.484 176.300 0.026 0.000 1.143 251 R CA 1.638 57.769 56.100 0.052 0.000 0.957 251 R CB -0.272 30.058 30.300 0.051 0.000 0.867 251 R HN 0.583 nan 8.270 nan 0.000 0.441 255 P HA 0.019 nan 4.420 nan 0.000 0.260 255 P C -0.623 176.640 177.300 -0.062 0.000 1.207 255 P CA 0.079 63.151 63.100 -0.046 0.000 0.780 255 P CB 0.454 32.138 31.700 -0.027 0.000 0.789 256 c N 4.841 123.412 118.600 -0.048 0.000 3.362 256 c HA 0.166 4.736 4.570 0.000 0.000 0.276 256 c C 1.113 175.183 174.090 -0.034 0.000 1.102 256 c CA -0.465 55.836 56.329 -0.046 0.000 1.361 256 c CB -0.555 41.941 42.510 -0.023 0.000 1.822 256 c HN 0.524 nan 8.230 nan 0.000 0.538 257 D N 1.199 121.570 120.400 -0.049 0.000 2.162 257 D HA 0.049 4.689 4.640 0.000 0.000 0.205 257 D C 0.686 176.974 176.300 -0.021 0.000 0.964 257 D CA 1.265 55.244 54.000 -0.036 0.000 0.847 257 D CB 0.322 41.096 40.800 -0.044 0.000 0.988 257 D HN 0.412 nan 8.370 nan 0.000 0.480 258 V N 2.222 122.114 119.914 -0.037 0.000 2.384 258 V HA 0.293 4.413 4.120 0.000 0.000 0.287 258 V C -0.386 175.723 176.094 0.025 0.000 1.020 258 V CA -0.932 61.379 62.300 0.018 0.000 0.850 258 V CB 2.028 33.852 31.823 0.002 0.000 0.987 258 V HN -0.031 nan 8.190 nan 0.000 0.436 259 L N 6.816 128.119 121.223 0.133 0.000 2.325 259 L HA 0.818 5.158 4.340 0.000 0.000 0.278 259 L C -0.911 176.075 176.870 0.194 0.000 1.023 259 L CA -0.218 54.697 54.840 0.125 0.000 0.811 259 L CB 1.453 43.579 42.059 0.111 0.000 1.249 259 L HN 0.584 nan 8.230 nan 0.000 0.431 260 L N 3.450 124.716 121.223 0.072 0.000 2.445 260 L HA 0.745 5.085 4.340 0.000 0.000 0.262 260 L C -0.512 176.429 176.870 0.118 0.000 0.974 260 L CA -0.410 54.410 54.840 -0.033 0.000 0.822 260 L CB 2.532 44.526 42.059 -0.108 0.000 1.339 260 L HN 0.775 nan 8.230 nan 0.000 0.409 261 T N -1.866 112.698 114.554 0.016 0.000 2.907 261 T HA 0.499 4.849 4.350 0.000 0.000 0.292 261 T C -2.415 172.393 174.700 0.180 0.000 1.043 261 T CA -2.124 59.979 62.100 0.004 0.000 1.003 261 T CB 2.224 70.952 68.868 -0.232 0.000 1.084 261 T HN 0.198 nan 8.240 nan 0.000 0.483 262 P HA -0.143 nan 4.420 nan 0.000 0.216 262 P C 0.291 177.577 177.300 -0.023 0.000 1.154 262 P CA 1.317 64.424 63.100 0.011 0.000 0.865 262 P CB -0.079 31.357 31.700 -0.440 0.000 0.789 263 H N -1.557 117.594 119.070 0.134 0.000 2.741 263 H HA 0.158 4.714 4.556 0.000 0.000 0.282 263 H C -1.418 173.942 175.328 0.052 0.000 1.122 263 H CA -1.935 54.197 56.048 0.141 0.000 1.293 263 H CB 0.851 30.702 29.762 0.149 0.000 1.415 263 H HN 0.064 nan 8.280 nan 0.000 0.472 264 P HA -0.179 nan 4.420 nan 0.000 0.218 264 P C 1.598 178.921 177.300 0.039 0.000 1.154 264 P CA 1.403 64.449 63.100 -0.090 0.000 0.872 264 P CB -0.054 31.381 31.700 -0.441 0.000 0.790 265 G N -1.126 107.724 108.800 0.083 0.000 2.843 265 G HA2 0.041 4.001 3.960 0.000 0.000 0.205 265 G HA3 0.041 4.001 3.960 0.000 0.000 0.205 265 G C 1.223 176.185 174.900 0.103 0.000 1.160 265 G CA 0.672 45.821 45.100 0.083 0.000 0.819 265 G HN 0.431 nan 8.290 nan 0.000 0.516 266 A N -0.071 122.827 122.820 0.131 0.000 2.211 266 A HA 0.382 4.702 4.320 0.000 0.000 0.208 266 A C 1.832 179.524 177.584 0.180 0.000 1.250 266 A CA 1.014 53.161 52.037 0.183 0.000 0.935 266 A CB 0.319 19.472 19.000 0.256 0.000 0.982 266 A HN 0.596 nan 8.150 nan 0.000 0.490 267 S N -0.250 115.508 115.700 0.098 0.000 2.624 267 S HA 0.216 4.686 4.470 0.000 0.000 0.246 267 S C 0.166 174.889 174.600 0.206 0.000 1.072 267 S CA -0.025 58.245 58.200 0.117 0.000 1.045 267 S CB -0.980 62.229 63.200 0.015 0.000 0.851 267 S HN 0.469 nan 8.310 nan 0.000 0.480 268 N N 0.800 119.581 118.700 0.136 0.000 2.678 268 N HA -0.165 4.575 4.740 0.000 0.000 0.268 268 N C -1.292 174.233 175.510 0.024 0.000 1.010 268 N CA 0.479 53.568 53.050 0.064 0.000 0.784 268 N CB -0.636 37.858 38.487 0.011 0.000 0.905 268 N HN 0.690 nan 8.380 nan 0.000 0.552 269 W N 0.297 121.526 121.300 -0.117 0.000 2.576 269 W HA 0.463 5.123 4.660 -0.000 0.000 0.360 269 W C 0.247 176.633 176.519 -0.222 0.000 1.109 269 W CA -0.193 57.043 57.345 -0.182 0.000 1.237 269 W CB 1.021 30.294 29.460 -0.312 0.000 1.369 269 W HN 0.075 nan 8.180 nan 0.000 0.609 270 D N 1.153 121.595 120.400 0.070 0.000 2.330 270 D HA 0.073 4.713 4.640 0.000 0.000 0.249 270 D C -0.024 176.394 176.300 0.198 0.000 1.306 270 D CA -0.448 53.580 54.000 0.048 0.000 0.956 270 D CB 0.382 41.198 40.800 0.027 0.000 1.261 270 D HN 0.242 nan 8.370 nan 0.000 0.544 271 Y N 1.588 122.034 120.300 0.242 0.000 2.569 271 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 271 Y C 2.268 178.261 175.900 0.154 0.000 1.144 271 Y CA 0.973 59.206 58.100 0.220 0.000 1.321 271 Y CB -0.591 37.967 38.460 0.164 0.000 0.982 271 Y HN 0.535 nan 8.280 nan 0.000 0.558 272 A N -0.228 122.745 122.820 0.255 0.000 1.970 272 A HA 0.117 4.437 4.320 0.000 0.000 0.216 272 A C 2.341 180.005 177.584 0.134 0.000 1.170 272 A CA 0.963 53.101 52.037 0.168 0.000 0.645 272 A CB -0.810 18.262 19.000 0.119 0.000 0.816 272 A HN 0.278 nan 8.150 nan 0.000 0.447 273 A N -0.854 122.041 122.820 0.126 0.000 2.248 273 A HA 0.330 4.650 4.320 0.000 0.000 0.210 273 A C 2.159 179.790 177.584 0.078 0.000 1.174 273 A CA 1.466 53.548 52.037 0.076 0.000 0.750 273 A CB -1.418 17.604 19.000 0.035 0.000 0.780 273 A HN 1.624 nan 8.150 nan 0.000 0.478 274 G N -0.026 108.845 108.800 0.119 0.000 3.609 274 G HA2 -0.422 3.538 3.960 0.000 0.000 0.370 274 G HA3 -0.422 3.538 3.960 0.000 0.000 0.370 274 G C 1.763 176.708 174.900 0.075 0.000 1.603 274 G CA 2.315 47.479 45.100 0.106 0.000 1.576 274 G HN 1.527 nan 8.290 nan 0.000 0.800 275 A N 0.008 122.851 122.820 0.040 0.000 1.898 275 A HA 0.135 4.455 4.320 0.000 0.000 0.216 275 A C 2.448 180.026 177.584 -0.010 0.000 1.181 275 A CA 2.301 54.345 52.037 0.013 0.000 0.620 275 A CB -0.272 18.731 19.000 0.004 0.000 0.819 275 A HN 0.671 nan 8.150 nan 0.000 0.442 276 R N -1.921 118.566 120.500 -0.022 0.000 2.024 276 R HA 0.460 4.800 4.340 0.000 0.000 0.216 276 R C 1.987 178.214 176.300 -0.122 0.000 1.259 276 R CA 0.763 56.818 56.100 -0.076 0.000 1.001 276 R CB -0.768 29.486 30.300 -0.076 0.000 0.881 276 R HN 0.555 nan 8.270 nan 0.000 0.459 277 A N 0.737 123.507 122.820 -0.084 0.000 1.280 277 A HA -0.276 4.044 4.320 0.000 0.000 0.322 277 A C 1.141 178.445 177.584 -0.466 0.000 1.411 277 A CA 1.893 53.896 52.037 -0.058 0.000 1.093 277 A CB -2.311 16.823 19.000 0.224 0.000 1.471 277 A HN 0.614 nan 8.150 nan 0.000 0.723 286 K N 1.057 121.293 120.400 -0.273 0.000 2.593 286 K HA 0.571 4.891 4.320 0.000 0.000 0.208 286 K C 0.159 176.643 176.600 -0.194 0.000 1.051 286 K CA 0.511 56.689 56.287 -0.182 0.000 1.111 286 K CB 0.993 33.416 32.500 -0.128 0.000 0.849 286 K HN 0.477 nan 8.250 nan 0.000 0.479 287 A N 1.383 124.027 122.820 -0.292 0.000 2.320 287 A HA 0.344 4.664 4.320 0.000 0.000 0.287 287 A C 0.153 177.693 177.584 -0.074 0.000 1.181 287 A CA -0.587 51.296 52.037 -0.257 0.000 0.831 287 A CB 0.121 18.779 19.000 -0.570 0.000 1.102 287 A HN 0.315 nan 8.150 nan 0.000 0.513 288 L N 1.853 123.085 121.223 0.015 0.000 2.492 288 L HA 0.195 4.535 4.340 0.000 0.000 0.280 288 L C 1.451 178.364 176.870 0.070 0.000 1.240 288 L CA -0.011 54.862 54.840 0.055 0.000 0.831 288 L CB -0.103 42.023 42.059 0.111 0.000 1.100 288 L HN 0.882 nan 8.230 nan 0.000 0.505 289 T N -2.928 111.665 114.554 0.066 0.000 2.862 289 T HA 0.171 4.521 4.350 0.000 0.000 0.276 289 T C 1.126 175.887 174.700 0.102 0.000 0.974 289 T CA -0.855 61.283 62.100 0.064 0.000 0.966 289 T CB 1.288 70.178 68.868 0.036 0.000 1.072 289 T HN 0.645 nan 8.240 nan 0.000 0.538 290 c N 0.411 119.062 118.600 0.085 0.000 2.413 290 c HA -0.013 4.557 4.570 0.000 0.000 0.276 290 c C 2.841 177.007 174.090 0.126 0.000 1.236 290 c CA 1.160 57.560 56.329 0.119 0.000 1.735 290 c CB -1.211 41.339 42.510 0.066 0.000 2.031 290 c HN 1.117 nan 8.230 nan 0.000 0.474 291 K N 0.789 121.233 120.400 0.073 0.000 2.063 291 K HA -0.174 4.146 4.320 0.000 0.000 0.208 291 K C 2.060 178.689 176.600 0.049 0.000 1.048 291 K CA 1.732 58.049 56.287 0.050 0.000 0.928 291 K CB -0.272 32.245 32.500 0.028 0.000 0.713 291 K HN 0.448 nan 8.250 nan 0.000 0.442 292 A N 0.246 123.106 122.820 0.067 0.000 1.873 292 A HA -0.173 4.147 4.320 0.000 0.000 0.215 292 A C 2.023 179.665 177.584 0.097 0.000 1.186 292 A CA 1.300 53.374 52.037 0.062 0.000 0.616 292 A CB -0.883 18.154 19.000 0.062 0.000 0.823 292 A HN 0.533 nan 8.150 nan 0.000 0.442 293 Y N 0.772 121.084 120.300 0.020 0.000 2.036 293 Y HA -0.175 4.375 4.550 -0.000 0.000 0.273 293 Y C 2.768 178.680 175.900 0.019 0.000 1.135 293 Y CA 1.527 59.645 58.100 0.030 0.000 1.106 293 Y CB -1.085 37.407 38.460 0.052 0.000 0.976 293 Y HN 0.326 nan 8.280 nan 0.000 0.483 294 A N 0.202 122.988 122.820 -0.058 0.000 1.894 294 A HA -0.366 3.954 4.320 0.000 0.000 0.220 294 A C 2.008 179.470 177.584 -0.203 0.000 1.237 294 A CA 2.716 54.690 52.037 -0.106 0.000 0.660 294 A CB -1.453 17.574 19.000 0.046 0.000 0.835 294 A HN 0.641 nan 8.150 nan 0.000 0.461 295 D N -0.926 119.396 120.400 -0.130 0.000 2.144 295 D HA 0.055 4.695 4.640 0.000 0.000 0.199 295 D C 2.157 178.332 176.300 -0.209 0.000 0.984 295 D CA 1.413 55.316 54.000 -0.161 0.000 0.834 295 D CB -0.173 40.579 40.800 -0.079 0.000 0.955 295 D HN 0.471 nan 8.370 nan 0.000 0.465 296 A N 0.229 122.947 122.820 -0.170 0.000 2.015 296 A HA 0.069 4.389 4.320 0.000 0.000 0.219 296 A C 2.164 179.621 177.584 -0.212 0.000 1.163 296 A CA 1.708 53.659 52.037 -0.145 0.000 0.646 296 A CB -0.524 18.440 19.000 -0.060 0.000 0.806 296 A HN 0.250 nan 8.150 nan 0.000 0.448 297 A N -0.423 122.193 122.820 -0.341 0.000 1.874 297 A HA -0.072 4.248 4.320 0.000 0.000 0.214 297 A C 1.981 179.301 177.584 -0.440 0.000 1.189 297 A CA 1.475 53.315 52.037 -0.328 0.000 0.615 297 A CB -0.500 18.308 19.000 -0.320 0.000 0.830 297 A HN 0.575 nan 8.150 nan 0.000 0.443 298 E N -0.800 118.785 120.200 -1.024 0.000 2.204 298 E HA -0.223 4.127 4.350 0.000 0.000 0.195 298 E C 2.136 178.541 176.600 -0.324 0.000 0.990 298 E CA 0.957 56.718 56.400 -1.065 0.000 0.821 298 E CB -0.031 28.847 29.700 -1.369 0.000 0.750 298 E HN 0.502 nan 8.360 nan 0.000 0.477 299 Q N 0.755 120.390 119.800 -0.275 0.000 1.993 299 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 299 Q C 2.054 177.992 176.000 -0.103 0.000 0.984 299 Q CA 1.399 57.112 55.803 -0.150 0.000 0.837 299 Q CB -0.119 28.545 28.738 -0.123 0.000 0.902 299 Q HN 0.262 nan 8.270 nan 0.000 0.423 300 K N -0.341 120.005 120.400 -0.090 0.000 2.063 300 K HA -0.167 4.153 4.320 0.000 0.000 0.208 300 K C 2.065 178.660 176.600 -0.009 0.000 1.048 300 K CA 1.162 57.422 56.287 -0.046 0.000 0.928 300 K CB -0.376 32.103 32.500 -0.035 0.000 0.713 300 K HN 0.094 nan 8.250 nan 0.000 0.442 301 F N 2.977 122.824 119.950 -0.171 0.000 2.075 301 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 301 F C 1.695 177.424 175.800 -0.118 0.000 1.113 301 F CA 1.644 59.557 58.000 -0.145 0.000 1.218 301 F CB -0.337 38.622 39.000 -0.068 0.000 0.984 301 F HN 0.001 nan 8.300 nan 0.000 0.472 302 D N -0.197 120.087 120.400 -0.194 0.000 2.309 302 D HA -0.063 4.577 4.640 0.000 0.000 0.212 302 D C 2.352 178.526 176.300 -0.209 0.000 0.968 302 D CA 1.132 54.980 54.000 -0.254 0.000 0.882 302 D CB -0.654 40.072 40.800 -0.123 0.000 0.918 302 D HN 0.480 nan 8.370 nan 0.000 0.503 303 G N 0.122 108.825 108.800 -0.162 0.000 2.426 303 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 303 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 303 G C 1.537 176.354 174.900 -0.138 0.000 1.156 303 G CA 0.054 45.081 45.100 -0.122 0.000 0.802 303 G HN 0.227 nan 8.290 nan 0.000 0.534 304 Q N -0.698 118.998 119.800 -0.173 0.000 2.046 304 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 304 Q C 2.494 178.370 176.000 -0.208 0.000 0.975 304 Q CA 0.848 56.551 55.803 -0.166 0.000 0.836 304 Q CB -0.250 28.396 28.738 -0.154 0.000 0.896 304 Q HN 0.368 nan 8.270 nan 0.000 0.428 305 L N 0.948 121.964 121.223 -0.346 0.000 2.012 305 L HA -0.170 4.170 4.340 0.000 0.000 0.210 305 L C 2.210 178.973 176.870 -0.178 0.000 1.073 305 L CA 2.245 56.901 54.840 -0.306 0.000 0.748 305 L CB -1.309 40.486 42.059 -0.440 0.000 0.891 305 L HN 0.153 nan 8.230 nan 0.000 0.431 306 A N -0.556 122.164 122.820 -0.165 0.000 1.884 306 A HA -0.347 3.973 4.320 0.000 0.000 0.219 306 A C 2.399 179.936 177.584 -0.080 0.000 1.197 306 A CA 2.520 54.493 52.037 -0.106 0.000 0.637 306 A CB -0.692 18.251 19.000 -0.095 0.000 0.827 306 A HN 0.506 nan 8.150 nan 0.000 0.450 307 K N -0.942 119.410 120.400 -0.079 0.000 1.978 307 K HA -0.211 4.109 4.320 0.000 0.000 0.214 307 K C 2.227 178.798 176.600 -0.047 0.000 1.049 307 K CA 1.761 58.015 56.287 -0.055 0.000 0.939 307 K CB -0.268 32.202 32.500 -0.050 0.000 0.721 307 K HN 0.661 nan 8.250 nan 0.000 0.441 308 E N 0.050 120.216 120.200 -0.056 0.000 2.086 308 E HA -0.243 4.107 4.350 0.000 0.000 0.205 308 E C 1.438 178.018 176.600 -0.034 0.000 1.027 308 E CA 2.088 58.464 56.400 -0.040 0.000 0.830 308 E CB -0.024 29.647 29.700 -0.049 0.000 0.751 308 E HN 0.319 nan 8.360 nan 0.000 0.456 309 T N 0.596 115.122 114.554 -0.048 0.000 2.571 309 T HA -0.074 4.276 4.350 0.000 0.000 0.225 309 T C 0.704 175.387 174.700 -0.027 0.000 1.319 309 T CA 1.106 63.184 62.100 -0.037 0.000 1.602 309 T CB -0.342 68.499 68.868 -0.046 0.000 0.979 309 T HN 0.308 nan 8.240 nan 0.000 0.379 310 A N 1.306 124.109 122.820 -0.028 0.000 2.807 310 A HA 0.617 4.937 4.320 0.000 0.000 0.307 310 A C 0.621 178.191 177.584 -0.023 0.000 1.532 310 A CA 0.209 52.233 52.037 -0.022 0.000 1.215 310 A CB -0.911 18.076 19.000 -0.020 0.000 1.127 310 A HN 1.035 nan 8.150 nan 0.000 0.543 311 G N 0.000 108.789 108.800 -0.019 0.000 5.446 311 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 311 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925