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 1xcq_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VNTETGEPTY ADDFKGRFAF SLETSASTAY LQINSLKNED TATYFcARFL DATA SEQUENCE LRQYFDVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 I N 2.991 123.551 120.570 -0.016 0.000 3.299 2 I HA -0.245 3.926 4.170 0.001 0.000 0.351 2 I C -0.020 176.099 176.117 0.003 0.000 1.161 2 I CA 1.357 62.658 61.300 0.003 0.000 1.513 2 I CB -0.425 37.536 38.000 -0.065 0.000 1.264 2 I HN 0.306 nan 8.210 nan 0.000 0.505 3 Q N 5.308 125.133 119.800 0.041 0.000 2.215 3 Q HA 0.825 5.165 4.340 0.001 0.000 0.256 3 Q C -0.792 175.226 176.000 0.029 0.000 0.972 3 Q CA -0.914 54.906 55.803 0.028 0.000 0.889 3 Q CB 2.221 30.979 28.738 0.033 0.000 1.281 3 Q HN 0.552 nan 8.270 nan 0.000 0.456 4 L N 1.885 123.113 121.223 0.009 0.000 2.564 4 L HA 0.302 4.642 4.340 0.001 0.000 0.259 4 L C -1.424 175.448 176.870 0.004 0.000 1.101 4 L CA -0.492 54.344 54.840 -0.006 0.000 0.900 4 L CB 1.637 43.672 42.059 -0.040 0.000 1.110 4 L HN 0.356 nan 8.230 nan 0.000 0.468 5 V N 2.251 122.172 119.914 0.012 0.000 2.370 5 V HA 0.381 4.502 4.120 0.001 0.000 0.279 5 V C 0.214 176.334 176.094 0.042 0.000 1.029 5 V CA -0.451 61.866 62.300 0.029 0.000 0.870 5 V CB 1.527 33.365 31.823 0.024 0.000 0.984 5 V HN 0.656 nan 8.190 nan 0.000 0.451 6 Q N 2.200 122.045 119.800 0.075 0.000 2.199 6 Q HA 0.531 4.871 4.340 0.001 0.000 0.205 6 Q C 0.355 176.416 176.000 0.102 0.000 1.001 6 Q CA -0.750 55.122 55.803 0.115 0.000 1.019 6 Q CB 1.011 29.855 28.738 0.177 0.000 1.132 6 Q HN 0.720 nan 8.270 nan 0.000 0.530 7 S N -0.864 114.907 115.700 0.118 0.000 2.305 7 S HA 0.440 4.911 4.470 0.001 0.000 0.239 7 S C 0.227 174.864 174.600 0.061 0.000 1.259 7 S CA -0.241 58.011 58.200 0.086 0.000 0.998 7 S CB -0.026 63.226 63.200 0.087 0.000 0.967 7 S HN 0.684 nan 8.310 nan 0.000 0.469 8 G N -0.116 108.707 108.800 0.038 0.000 3.108 8 G HA2 0.581 4.542 3.960 0.001 0.000 0.268 8 G HA3 0.581 4.542 3.960 0.001 0.000 0.268 8 G C -3.195 171.707 174.900 0.004 0.000 1.361 8 G CA -1.569 43.541 45.100 0.017 0.000 1.047 8 G HN 0.303 nan 8.290 nan 0.000 0.540 9 P HA 0.184 nan 4.420 nan 0.000 0.262 9 P C -0.692 176.583 177.300 -0.042 0.000 1.199 9 P CA 0.563 63.642 63.100 -0.035 0.000 0.763 9 P CB 0.682 32.346 31.700 -0.059 0.000 0.790 10 E N 2.936 123.115 120.200 -0.035 0.000 2.212 10 E HA 0.531 4.881 4.350 0.001 0.000 0.268 10 E C -0.781 175.797 176.600 -0.038 0.000 0.902 10 E CA -0.708 55.671 56.400 -0.036 0.000 0.779 10 E CB 2.318 32.002 29.700 -0.028 0.000 1.172 10 E HN 0.322 nan 8.360 nan 0.000 0.409 11 L N 2.395 123.602 121.223 -0.028 0.000 2.555 11 L HA 0.388 4.728 4.340 0.001 0.000 0.264 11 L C -1.550 175.333 176.870 0.022 0.000 0.972 11 L CA -0.537 54.304 54.840 0.002 0.000 0.876 11 L CB 0.816 42.874 42.059 -0.001 0.000 1.216 11 L HN 0.223 nan 8.230 nan 0.000 0.415 12 K N 4.380 124.793 120.400 0.021 0.000 2.324 12 K HA 0.413 4.734 4.320 0.001 0.000 0.253 12 K C -1.019 175.595 176.600 0.024 0.000 0.932 12 K CA -0.815 55.477 56.287 0.008 0.000 0.799 12 K CB 2.505 34.989 32.500 -0.027 0.000 1.154 12 K HN 0.581 nan 8.250 nan 0.000 0.425 13 K N 2.137 122.549 120.400 0.020 0.000 2.350 13 K HA 0.221 4.542 4.320 0.001 0.000 0.279 13 K C -2.259 174.342 176.600 0.001 0.000 1.027 13 K CA -1.587 54.712 56.287 0.021 0.000 0.969 13 K CB -0.088 32.421 32.500 0.015 0.000 0.954 13 K HN 0.206 nan 8.250 nan 0.000 0.474 14 P HA -0.066 nan 4.420 nan 0.000 0.261 14 P C 0.335 177.620 177.300 -0.026 0.000 1.183 14 P CA 0.840 63.932 63.100 -0.014 0.000 0.761 14 P CB 0.395 32.092 31.700 -0.005 0.000 0.785 15 G N 1.964 110.738 108.800 -0.044 0.000 2.215 15 G HA2 -0.129 3.832 3.960 0.001 0.000 0.198 15 G HA3 -0.129 3.832 3.960 0.001 0.000 0.198 15 G C -0.298 174.571 174.900 -0.051 0.000 1.047 15 G CA -0.284 44.786 45.100 -0.049 0.000 0.747 15 G HN 0.571 nan 8.290 nan 0.000 0.495 16 E N -1.383 118.780 120.200 -0.061 0.000 2.233 16 E HA 0.758 5.108 4.350 0.001 0.000 0.223 16 E C -0.542 176.006 176.600 -0.087 0.000 1.048 16 E CA -0.549 55.813 56.400 -0.063 0.000 0.883 16 E CB 1.242 30.912 29.700 -0.050 0.000 1.925 16 E HN 0.250 nan 8.360 nan 0.000 0.460 17 T N 0.066 114.566 114.554 -0.089 0.000 2.864 17 T HA 0.627 4.977 4.350 0.001 0.000 0.299 17 T C -1.460 173.176 174.700 -0.107 0.000 1.166 17 T CA -0.725 61.306 62.100 -0.114 0.000 1.007 17 T CB 1.942 70.737 68.868 -0.121 0.000 1.219 17 T HN 0.282 nan 8.240 nan 0.000 0.506 18 V N 0.626 120.459 119.914 -0.134 0.000 2.969 18 V HA 0.773 4.893 4.120 0.001 0.000 0.304 18 V C -1.840 174.161 176.094 -0.155 0.000 1.192 18 V CA -0.738 61.486 62.300 -0.127 0.000 0.962 18 V CB 2.177 33.931 31.823 -0.116 0.000 1.045 18 V HN 0.923 nan 8.190 nan 0.000 0.428 19 K N 4.419 124.742 120.400 -0.127 0.000 2.378 19 K HA 0.647 4.967 4.320 0.001 0.000 0.252 19 K C -0.167 176.402 176.600 -0.051 0.000 0.931 19 K CA -0.723 55.489 56.287 -0.125 0.000 0.794 19 K CB 1.788 34.183 32.500 -0.176 0.000 1.181 19 K HN 0.695 nan 8.250 nan 0.000 0.425 20 I N 0.272 120.848 120.570 0.011 0.000 3.579 20 I HA 0.403 4.573 4.170 0.001 0.000 0.193 20 I C -0.244 176.061 176.117 0.313 0.000 1.486 20 I CA -0.237 61.152 61.300 0.149 0.000 0.696 20 I CB 0.100 38.224 38.000 0.207 0.000 1.866 20 I HN 0.553 nan 8.210 nan 0.000 0.928 21 S N -0.992 114.915 115.700 0.344 0.000 2.461 21 S HA 0.302 4.772 4.470 0.001 0.000 0.245 21 S C -0.893 173.809 174.600 0.171 0.000 1.039 21 S CA -0.689 57.700 58.200 0.314 0.000 1.077 21 S CB 0.169 63.508 63.200 0.233 0.000 1.171 21 S HN 1.031 nan 8.310 nan 0.000 0.433 22 c N 4.963 123.612 118.600 0.082 0.000 2.503 22 c HA 0.500 5.070 4.570 0.001 0.000 0.356 22 c C 0.417 174.429 174.090 -0.131 0.000 1.168 22 c CA -0.446 55.862 56.329 -0.035 0.000 1.655 22 c CB -1.643 40.745 42.510 -0.202 0.000 1.660 22 c HN 0.937 nan 8.230 nan 0.000 0.484 23 K N 2.932 123.272 120.400 -0.100 0.000 2.379 23 K HA 0.511 4.831 4.320 0.001 0.000 0.284 23 K C 0.492 177.049 176.600 -0.072 0.000 1.044 23 K CA 0.050 56.259 56.287 -0.131 0.000 0.974 23 K CB 0.776 33.222 32.500 -0.088 0.000 0.962 23 K HN 0.781 nan 8.250 nan 0.000 0.474 24 A N 2.575 125.352 122.820 -0.071 0.000 2.252 24 A HA 0.618 4.938 4.320 0.001 0.000 0.305 24 A C -0.917 176.689 177.584 0.038 0.000 1.097 24 A CA -0.398 51.666 52.037 0.044 0.000 0.849 24 A CB 0.755 19.851 19.000 0.159 0.000 1.142 24 A HN 0.790 nan 8.150 nan 0.000 0.499 25 S N -1.792 113.979 115.700 0.118 0.000 2.583 25 S HA 0.636 5.107 4.470 0.001 0.000 0.294 25 S C 0.033 174.721 174.600 0.146 0.000 1.121 25 S CA 0.127 58.372 58.200 0.075 0.000 0.910 25 S CB 0.879 64.096 63.200 0.029 0.000 1.102 25 S HN 2.584 nan 8.310 nan 0.000 0.451 26 G N 1.264 110.144 108.800 0.133 0.000 3.753 26 G HA2 0.034 3.994 3.960 0.001 0.000 0.196 26 G HA3 0.034 3.994 3.960 0.001 0.000 0.196 26 G C -0.401 174.630 174.900 0.218 0.000 1.538 26 G CA 0.482 45.687 45.100 0.175 0.000 1.040 26 G HN 1.816 nan 8.290 nan 0.000 0.427 27 Y N 0.802 121.137 120.300 0.058 0.000 2.686 27 Y HA 0.860 5.410 4.550 0.001 0.000 0.330 27 Y C 0.130 176.087 175.900 0.095 0.000 1.082 27 Y CA -1.022 57.122 58.100 0.073 0.000 1.158 27 Y CB 0.462 38.979 38.460 0.095 0.000 1.333 27 Y HN 0.064 nan 8.280 nan 0.000 0.519 28 T N 3.101 117.496 114.554 -0.266 0.000 2.779 28 T HA 0.060 4.410 4.350 0.001 0.000 0.296 28 T C 0.511 174.861 174.700 -0.583 0.000 0.938 28 T CA -0.081 61.853 62.100 -0.277 0.000 1.119 28 T CB -0.248 68.574 68.868 -0.077 0.000 0.891 28 T HN 0.622 nan 8.240 nan 0.000 0.526 29 F N 4.048 123.633 119.950 -0.608 0.000 2.250 29 F HA -0.158 4.369 4.527 0.000 0.000 0.301 29 F C 2.435 178.151 175.800 -0.139 0.000 1.077 29 F CA 1.939 59.684 58.000 -0.425 0.000 1.348 29 F CB -0.490 38.361 39.000 -0.249 0.000 1.040 29 F HN 0.675 nan 8.300 nan 0.000 0.509 30 T N -3.206 111.065 114.554 -0.472 0.000 2.852 30 T HA -0.135 4.216 4.350 0.001 0.000 0.256 30 T C 1.919 176.406 174.700 -0.356 0.000 1.038 30 T CA 1.100 62.916 62.100 -0.475 0.000 1.141 30 T CB -0.864 67.881 68.868 -0.206 0.000 0.869 30 T HN 0.278 nan 8.240 nan 0.000 0.439 31 D N 0.479 120.720 120.400 -0.265 0.000 2.292 31 D HA -0.056 4.585 4.640 0.001 0.000 0.205 31 D C -0.156 175.745 176.300 -0.665 0.000 0.994 31 D CA 1.049 54.820 54.000 -0.381 0.000 0.897 31 D CB -0.017 40.583 40.800 -0.333 0.000 0.907 31 D HN 0.351 nan 8.370 nan 0.000 0.467 32 F N -0.868 119.046 119.950 -0.060 0.000 2.654 32 F HA 0.282 4.809 4.527 0.000 0.000 0.334 32 F C 0.266 176.032 175.800 -0.057 0.000 1.078 32 F CA -1.027 56.947 58.000 -0.043 0.000 0.986 32 F CB 1.595 40.597 39.000 0.004 0.000 1.362 32 F HN -0.499 nan 8.300 nan 0.000 0.498 33 S N 1.750 117.675 115.700 0.374 0.000 2.437 33 S HA 0.545 5.015 4.470 0.001 0.000 0.305 33 S C -0.765 174.079 174.600 0.406 0.000 1.109 33 S CA -0.474 57.980 58.200 0.423 0.000 1.099 33 S CB 1.220 64.863 63.200 0.738 0.000 1.004 33 S HN 0.480 nan 8.310 nan 0.000 0.475 34 M N 4.521 124.321 119.600 0.334 0.000 2.101 34 M HA 0.397 4.878 4.480 0.001 0.000 0.340 34 M C -0.719 175.695 176.300 0.189 0.000 1.057 34 M CA 0.060 55.432 55.300 0.119 0.000 0.984 34 M CB 0.156 32.791 32.600 0.057 0.000 1.560 34 M HN 0.756 nan 8.290 nan 0.000 0.435 35 H N 2.245 121.165 119.070 -0.249 0.000 2.850 35 H HA 0.602 5.158 4.556 0.001 0.000 0.297 35 H C -1.312 173.609 175.328 -0.679 0.000 1.508 35 H CA -0.869 55.031 56.048 -0.247 0.000 1.513 35 H CB 1.279 31.012 29.762 -0.049 0.000 1.803 35 H HN 0.664 nan 8.280 nan 0.000 0.830 36 W N -0.500 120.699 121.300 -0.168 0.000 3.031 36 W HA 0.507 5.167 4.660 0.001 0.000 0.337 36 W C -1.382 175.104 176.519 -0.054 0.000 1.187 36 W CA -0.570 56.716 57.345 -0.098 0.000 1.166 36 W CB 1.552 30.966 29.460 -0.076 0.000 1.437 36 W HN 0.129 nan 8.180 nan 0.000 0.551 37 V N 2.970 123.084 119.914 0.332 0.000 2.498 37 V HA 0.151 4.271 4.120 0.001 0.000 0.283 37 V C -0.198 175.997 176.094 0.170 0.000 1.015 37 V CA -1.127 61.338 62.300 0.276 0.000 0.867 37 V CB 0.956 33.036 31.823 0.430 0.000 1.025 37 V HN 0.562 nan 8.190 nan 0.000 0.441 38 N N 4.357 123.123 118.700 0.111 0.000 2.458 38 N HA 0.035 4.776 4.740 0.001 0.000 0.258 38 N C -0.338 175.108 175.510 -0.107 0.000 1.219 38 N CA 0.421 53.360 53.050 -0.185 0.000 0.902 38 N CB 1.335 39.771 38.487 -0.086 0.000 1.076 38 N HN 0.825 nan 8.380 nan 0.000 0.455 39 Q N 2.801 122.452 119.800 -0.249 0.000 2.464 39 Q HA 0.445 4.786 4.340 0.001 0.000 0.256 39 Q C -1.065 174.868 176.000 -0.111 0.000 1.020 39 Q CA -0.810 54.917 55.803 -0.126 0.000 0.716 39 Q CB 0.818 29.478 28.738 -0.129 0.000 1.230 39 Q HN 0.721 nan 8.270 nan 0.000 0.494 40 A N 4.662 127.459 122.820 -0.039 0.000 2.406 40 A HA 0.413 4.733 4.320 0.001 0.000 0.243 40 A C -2.294 175.290 177.584 -0.000 0.000 1.082 40 A CA -1.056 50.975 52.037 -0.010 0.000 0.786 40 A CB -0.147 18.877 19.000 0.040 0.000 1.029 40 A HN 0.595 nan 8.150 nan 0.000 0.495 41 P HA 0.137 nan 4.420 nan 0.000 0.258 41 P C 1.069 178.384 177.300 0.025 0.000 1.172 41 P CA 2.148 65.263 63.100 0.024 0.000 0.762 41 P CB 0.344 32.069 31.700 0.043 0.000 0.764 42 G N 2.233 111.044 108.800 0.019 0.000 2.238 42 G HA2 -0.289 3.671 3.960 0.001 0.000 0.270 42 G HA3 -0.289 3.671 3.960 0.001 0.000 0.270 42 G C 0.582 175.491 174.900 0.016 0.000 0.977 42 G CA 0.340 45.451 45.100 0.018 0.000 0.639 42 G HN 0.438 nan 8.290 nan 0.000 0.544 43 K N 0.488 120.897 120.400 0.016 0.000 2.440 43 K HA 0.579 4.900 4.320 0.001 0.000 0.252 43 K C 0.827 177.439 176.600 0.020 0.000 1.044 43 K CA 0.227 56.527 56.287 0.022 0.000 0.962 43 K CB -0.095 32.422 32.500 0.030 0.000 1.269 43 K HN 0.455 nan 8.250 nan 0.000 0.505 44 G N 0.536 109.357 108.800 0.035 0.000 2.416 44 G HA2 0.391 4.352 3.960 0.001 0.000 0.329 44 G HA3 0.391 4.352 3.960 0.001 0.000 0.329 44 G C -0.349 174.594 174.900 0.072 0.000 1.173 44 G CA -0.723 44.406 45.100 0.047 0.000 0.929 44 G HN 0.202 nan 8.290 nan 0.000 0.475 45 L N 1.918 123.196 121.223 0.091 0.000 2.720 45 L HA -0.070 4.271 4.340 0.001 0.000 0.289 45 L C 0.195 177.179 176.870 0.191 0.000 1.232 45 L CA 0.648 55.583 54.840 0.158 0.000 0.915 45 L CB -0.573 41.615 42.059 0.214 0.000 1.184 45 L HN 0.490 nan 8.230 nan 0.000 0.491 46 N N 3.482 122.306 118.700 0.206 0.000 2.442 46 N HA 0.081 4.821 4.740 0.001 0.000 0.274 46 N C -0.914 174.774 175.510 0.297 0.000 1.002 46 N CA -0.595 52.588 53.050 0.221 0.000 0.910 46 N CB 0.933 39.526 38.487 0.177 0.000 1.244 46 N HN 0.488 nan 8.380 nan 0.000 0.492 47 W N 6.823 128.232 121.300 0.181 0.000 2.712 47 W HA 0.025 4.685 4.660 0.000 0.000 0.345 47 W C 1.177 177.832 176.519 0.226 0.000 1.424 47 W CA 0.000 57.478 57.345 0.222 0.000 1.375 47 W CB 0.156 29.719 29.460 0.171 0.000 1.483 47 W HN 0.565 nan 8.180 nan 0.000 0.561 48 M N 3.956 123.520 119.600 -0.060 0.000 2.150 48 M HA 0.115 4.596 4.480 0.001 0.000 0.260 48 M C 1.305 177.302 176.300 -0.505 0.000 1.088 48 M CA 2.179 57.474 55.300 -0.009 0.000 1.108 48 M CB -0.917 31.826 32.600 0.239 0.000 1.263 48 M HN 0.479 nan 8.290 nan 0.000 0.431 49 G N -1.924 106.539 108.800 -0.563 0.000 2.489 49 G HA2 0.382 4.343 3.960 0.001 0.000 0.305 49 G HA3 0.382 4.343 3.960 0.001 0.000 0.305 49 G C -2.155 172.619 174.900 -0.212 0.000 1.311 49 G CA -0.694 43.998 45.100 -0.681 0.000 0.813 49 G HN 0.492 nan 8.290 nan 0.000 0.480 50 W N 0.007 121.126 121.300 -0.302 0.000 2.941 50 W HA 0.814 5.474 4.660 0.000 0.000 0.352 50 W C 0.330 176.854 176.519 0.009 0.000 1.368 50 W CA -0.389 56.736 57.345 -0.367 0.000 1.232 50 W CB -0.011 29.021 29.460 -0.712 0.000 1.586 50 W HN 0.889 nan 8.180 nan 0.000 0.649 51 V N -2.362 117.571 119.914 0.032 0.000 5.259 51 V HA 0.553 4.673 4.120 0.001 0.000 0.136 51 V C -0.298 175.669 176.094 -0.212 0.000 0.888 51 V CA -0.274 61.979 62.300 -0.078 0.000 1.412 51 V CB -0.299 31.585 31.823 0.102 0.000 2.358 51 V HN 0.769 nan 8.190 nan 0.000 0.398 52 N N 0.579 119.290 118.700 0.018 0.000 7.271 52 N HA -0.077 4.663 4.740 0.001 0.000 0.161 52 N C 0.537 176.044 175.510 -0.006 0.000 1.140 52 N CA 0.787 53.842 53.050 0.008 0.000 1.524 52 N CB -0.276 38.150 38.487 -0.102 0.000 1.238 52 N HN 0.994 nan 8.380 nan 0.000 1.188 53 T N -0.680 113.795 114.554 -0.132 0.000 2.516 53 T HA -0.241 4.110 4.350 0.001 0.000 0.261 53 T C 1.431 176.139 174.700 0.012 0.000 1.130 53 T CA 1.630 63.586 62.100 -0.239 0.000 1.193 53 T CB -0.133 68.311 68.868 -0.706 0.000 0.864 53 T HN 0.493 nan 8.240 nan 0.000 0.410 54 E N 1.233 121.411 120.200 -0.037 0.000 2.001 54 E HA -0.148 4.202 4.350 0.001 0.000 0.195 54 E C 2.537 179.155 176.600 0.030 0.000 1.002 54 E CA 2.113 58.520 56.400 0.012 0.000 0.819 54 E CB -1.075 28.617 29.700 -0.014 0.000 0.769 54 E HN 0.638 nan 8.360 nan 0.000 0.454 55 T N -0.107 114.453 114.554 0.010 0.000 2.594 55 T HA -0.193 4.158 4.350 0.001 0.000 0.266 55 T C 1.147 175.855 174.700 0.014 0.000 1.070 55 T CA 2.152 64.255 62.100 0.005 0.000 1.166 55 T CB -0.978 67.881 68.868 -0.016 0.000 0.862 55 T HN 0.563 nan 8.240 nan 0.000 0.436 56 G N 2.259 111.073 108.800 0.022 0.000 2.422 56 G HA2 -0.209 3.751 3.960 0.001 0.000 0.290 56 G HA3 -0.209 3.751 3.960 0.001 0.000 0.290 56 G C -0.381 174.510 174.900 -0.014 0.000 1.059 56 G CA 0.320 45.442 45.100 0.037 0.000 1.242 56 G HN 0.744 nan 8.290 nan 0.000 0.520 57 E N 1.411 121.561 120.200 -0.084 0.000 2.222 57 E HA 0.692 5.042 4.350 0.001 0.000 0.267 57 E C -2.575 173.884 176.600 -0.235 0.000 0.884 57 E CA -2.540 53.767 56.400 -0.154 0.000 0.764 57 E CB 2.668 32.214 29.700 -0.257 0.000 1.169 57 E HN 0.157 nan 8.360 nan 0.000 0.413 58 P HA 0.253 nan 4.420 nan 0.000 0.303 58 P C -1.288 175.789 177.300 -0.371 0.000 1.370 58 P CA -0.611 62.300 63.100 -0.315 0.000 0.854 58 P CB 1.234 32.904 31.700 -0.051 0.000 0.946 59 T N 1.669 115.882 114.554 -0.570 0.000 3.466 59 T HA 0.300 4.650 4.350 0.001 0.000 0.297 59 T C 0.387 175.074 174.700 -0.021 0.000 1.640 59 T CA -0.371 61.608 62.100 -0.201 0.000 1.631 59 T CB -0.667 68.201 68.868 0.002 0.000 0.928 59 T HN 0.122 nan 8.240 nan 0.000 0.688 60 Y N 1.515 121.804 120.300 -0.019 0.000 2.190 60 Y HA 0.405 4.955 4.550 0.001 0.000 0.405 60 Y C 1.224 177.178 175.900 0.090 0.000 1.262 60 Y CA -0.470 57.589 58.100 -0.069 0.000 1.867 60 Y CB 0.246 38.591 38.460 -0.192 0.000 1.579 60 Y HN 0.581 nan 8.280 nan 0.000 0.726 61 A N 0.246 123.194 122.820 0.214 0.000 2.355 61 A HA 0.201 4.521 4.320 0.001 0.000 0.317 61 A C 0.713 178.322 177.584 0.041 0.000 1.094 61 A CA -0.340 51.786 52.037 0.148 0.000 0.764 61 A CB 0.535 19.576 19.000 0.069 0.000 1.230 61 A HN 0.863 nan 8.150 nan 0.000 0.448 62 D N 1.270 121.706 120.400 0.061 0.000 2.421 62 D HA -0.202 4.439 4.640 0.001 0.000 0.223 62 D C 0.097 176.380 176.300 -0.029 0.000 0.979 62 D CA 1.876 55.895 54.000 0.032 0.000 0.959 62 D CB 0.174 40.995 40.800 0.036 0.000 0.874 62 D HN 0.610 nan 8.370 nan 0.000 0.513 63 D N -1.231 119.084 120.400 -0.141 0.000 2.379 63 D HA 0.137 4.777 4.640 0.001 0.000 0.218 63 D C -0.036 176.121 176.300 -0.238 0.000 1.006 63 D CA 0.388 54.200 54.000 -0.313 0.000 0.893 63 D CB 0.203 40.626 40.800 -0.628 0.000 1.019 63 D HN 0.225 nan 8.370 nan 0.000 0.503 64 F N 0.993 120.813 119.950 -0.216 0.000 2.550 64 F HA 0.373 4.901 4.527 0.000 0.000 0.348 64 F C 0.344 175.890 175.800 -0.423 0.000 1.219 64 F CA -0.900 56.666 58.000 -0.723 0.000 1.203 64 F CB 0.897 38.890 39.000 -1.678 0.000 1.436 64 F HN -0.338 nan 8.300 nan 0.000 0.541 65 K N 0.122 120.720 120.400 0.330 0.000 2.433 65 K HA 0.600 4.920 4.320 0.001 0.000 0.252 65 K C 0.887 177.584 176.600 0.162 0.000 1.015 65 K CA 0.164 56.517 56.287 0.110 0.000 0.860 65 K CB 1.974 34.509 32.500 0.058 0.000 1.359 65 K HN 0.474 nan 8.250 nan 0.000 0.452 66 G N 1.799 110.567 108.800 -0.053 0.000 2.413 66 G HA2 -0.375 3.586 3.960 0.001 0.000 0.259 66 G HA3 -0.375 3.586 3.960 0.001 0.000 0.259 66 G C 0.431 175.263 174.900 -0.113 0.000 1.003 66 G CA 1.479 46.538 45.100 -0.069 0.000 0.629 66 G HN 0.646 nan 8.290 nan 0.000 0.548 67 R N -1.390 119.045 120.500 -0.109 0.000 2.700 67 R HA 0.707 5.047 4.340 0.001 0.000 0.399 67 R C -0.399 175.245 176.300 -1.093 0.000 1.115 67 R CA -0.536 55.283 56.100 -0.469 0.000 1.058 67 R CB -0.101 29.909 30.300 -0.484 0.000 1.389 67 R HN 0.246 nan 8.270 nan 0.000 0.582 68 F N -0.063 119.669 119.950 -0.362 0.000 2.626 68 F HA 0.799 5.326 4.527 0.000 0.000 0.311 68 F C -0.566 174.937 175.800 -0.495 0.000 1.088 68 F CA -1.007 56.750 58.000 -0.404 0.000 0.949 68 F CB 2.478 41.207 39.000 -0.452 0.000 1.322 68 F HN 0.110 nan 8.300 nan 0.000 0.461 69 A N 1.584 124.435 122.820 0.051 0.000 2.547 69 A HA 0.781 5.101 4.320 0.001 0.000 0.297 69 A C -1.902 175.962 177.584 0.468 0.000 1.056 69 A CA -0.559 51.591 52.037 0.189 0.000 0.688 69 A CB 1.020 20.048 19.000 0.046 0.000 1.282 69 A HN 0.654 nan 8.150 nan 0.000 0.400 70 F N 1.375 121.491 119.950 0.278 0.000 2.458 70 F HA 0.638 5.165 4.527 0.001 0.000 0.336 70 F C 0.801 176.672 175.800 0.117 0.000 1.114 70 F CA -0.767 57.277 58.000 0.074 0.000 0.987 70 F CB 2.365 41.330 39.000 -0.060 0.000 1.130 70 F HN 0.560 nan 8.300 nan 0.000 0.458 71 S N 3.841 119.734 115.700 0.321 0.000 2.568 71 S HA 0.744 5.214 4.470 0.001 0.000 0.293 71 S C -1.323 173.490 174.600 0.355 0.000 1.089 71 S CA -0.614 57.758 58.200 0.286 0.000 0.945 71 S CB 1.847 65.160 63.200 0.188 0.000 1.077 71 S HN 0.598 nan 8.310 nan 0.000 0.485 72 L N 2.517 123.889 121.223 0.249 0.000 2.381 72 L HA 0.752 5.092 4.340 0.001 0.000 0.268 72 L C -1.132 175.805 176.870 0.113 0.000 0.997 72 L CA -0.310 54.626 54.840 0.160 0.000 0.818 72 L CB 1.907 44.061 42.059 0.158 0.000 1.310 72 L HN 0.786 nan 8.230 nan 0.000 0.416 73 E N 1.316 121.517 120.200 0.001 0.000 4.090 73 E HA 0.159 4.509 4.350 0.001 0.000 0.235 73 E C 0.207 176.735 176.600 -0.119 0.000 1.187 73 E CA -0.059 56.339 56.400 -0.003 0.000 1.308 73 E CB 0.399 30.143 29.700 0.074 0.000 1.222 73 E HN 0.658 nan 8.360 nan 0.000 0.414 74 T N -0.738 113.744 114.554 -0.120 0.000 2.836 74 T HA -0.291 4.060 4.350 0.001 0.000 0.268 74 T C 1.757 176.375 174.700 -0.138 0.000 1.080 74 T CA 1.482 63.475 62.100 -0.178 0.000 1.128 74 T CB -0.261 68.648 68.868 0.069 0.000 0.839 74 T HN 0.387 nan 8.240 nan 0.000 0.507 75 S N 1.774 117.427 115.700 -0.078 0.000 2.412 75 S HA -0.279 4.191 4.470 0.001 0.000 0.246 75 S C 1.808 176.356 174.600 -0.087 0.000 1.073 75 S CA 1.732 59.897 58.200 -0.059 0.000 1.186 75 S CB -0.544 62.633 63.200 -0.038 0.000 1.084 75 S HN 0.689 nan 8.310 nan 0.000 0.434 76 A N -0.406 122.340 122.820 -0.124 0.000 2.507 76 A HA 0.624 4.944 4.320 0.001 0.000 0.270 76 A C 0.702 178.149 177.584 -0.229 0.000 1.318 76 A CA 0.544 52.501 52.037 -0.134 0.000 0.924 76 A CB -0.353 18.587 19.000 -0.101 0.000 1.061 76 A HN 0.839 nan 8.150 nan 0.000 0.516 77 S N 0.537 116.047 115.700 -0.318 0.000 3.405 77 S HA -0.131 4.340 4.470 0.001 0.000 0.373 77 S C 0.217 174.387 174.600 -0.716 0.000 0.939 77 S CA 1.176 59.032 58.200 -0.574 0.000 1.295 77 S CB -1.578 61.443 63.200 -0.298 0.000 0.919 77 S HN 0.749 nan 8.310 nan 0.000 0.535 78 T N 1.385 115.474 114.554 -0.774 0.000 2.876 78 T HA 0.767 5.118 4.350 0.001 0.000 0.289 78 T C -0.054 174.197 174.700 -0.748 0.000 1.014 78 T CA -0.050 61.615 62.100 -0.724 0.000 0.986 78 T CB 2.002 70.480 68.868 -0.649 0.000 1.021 78 T HN 0.631 nan 8.240 nan 0.000 0.458 79 A N 2.166 124.649 122.820 -0.562 0.000 2.365 79 A HA 0.891 5.211 4.320 0.001 0.000 0.318 79 A C -1.701 175.921 177.584 0.064 0.000 1.091 79 A CA -0.556 51.413 52.037 -0.113 0.000 0.763 79 A CB 0.969 20.080 19.000 0.184 0.000 1.248 79 A HN 0.776 nan 8.150 nan 0.000 0.442 80 Y N 0.297 120.804 120.300 0.345 0.000 3.159 80 Y HA 0.807 5.358 4.550 0.001 0.000 0.299 80 Y C -0.370 175.402 175.900 -0.214 0.000 1.666 80 Y CA -0.918 57.335 58.100 0.255 0.000 1.049 80 Y CB 1.362 39.871 38.460 0.081 0.000 1.413 80 Y HN 0.639 nan 8.280 nan 0.000 0.576 81 L N 1.635 122.750 121.223 -0.179 0.000 2.643 81 L HA 0.388 4.728 4.340 0.001 0.000 0.257 81 L C -2.110 174.670 176.870 -0.151 0.000 0.922 81 L CA -0.280 54.323 54.840 -0.396 0.000 0.909 81 L CB 2.075 43.360 42.059 -1.290 0.000 1.424 81 L HN 0.882 nan 8.230 nan 0.000 0.422 82 Q N 4.869 124.643 119.800 -0.043 0.000 2.295 82 Q HA 0.432 4.772 4.340 0.001 0.000 0.259 82 Q C -1.526 174.380 176.000 -0.157 0.000 0.966 82 Q CA -0.417 55.316 55.803 -0.117 0.000 0.763 82 Q CB 2.091 30.769 28.738 -0.100 0.000 1.283 82 Q HN 0.749 nan 8.270 nan 0.000 0.445 83 I N 4.812 125.230 120.570 -0.254 0.000 2.241 83 I HA 0.247 4.418 4.170 0.001 0.000 0.294 83 I C -0.562 175.296 176.117 -0.433 0.000 1.145 83 I CA -0.388 60.640 61.300 -0.453 0.000 1.261 83 I CB -0.028 37.679 38.000 -0.489 0.000 1.475 83 I HN 0.635 nan 8.210 nan 0.000 0.533 84 N N 4.216 122.677 118.700 -0.399 0.000 2.381 84 N HA -0.065 4.675 4.740 0.001 0.000 0.241 84 N C 0.300 175.630 175.510 -0.301 0.000 1.279 84 N CA 0.428 53.305 53.050 -0.289 0.000 0.896 84 N CB 1.014 39.360 38.487 -0.235 0.000 1.118 84 N HN 0.684 nan 8.380 nan 0.000 0.438 85 S N 0.086 115.663 115.700 -0.205 0.000 3.430 85 S HA -0.185 4.286 4.470 0.001 0.000 0.442 85 S C -0.647 173.845 174.600 -0.180 0.000 0.845 85 S CA -0.101 57.999 58.200 -0.167 0.000 1.357 85 S CB -1.288 61.820 63.200 -0.155 0.000 0.925 85 S HN 0.379 nan 8.310 nan 0.000 0.642 86 L N 3.040 124.173 121.223 -0.150 0.000 2.375 86 L HA 0.796 5.137 4.340 0.001 0.000 0.268 86 L C 0.398 177.221 176.870 -0.079 0.000 1.058 86 L CA -0.022 54.736 54.840 -0.136 0.000 0.803 86 L CB 1.385 43.372 42.059 -0.121 0.000 1.212 86 L HN 0.570 nan 8.230 nan 0.000 0.451 87 K N 0.021 120.389 120.400 -0.053 0.000 2.444 87 K HA 0.352 4.673 4.320 0.001 0.000 0.252 87 K C 0.622 177.229 176.600 0.012 0.000 0.993 87 K CA -0.673 55.606 56.287 -0.014 0.000 0.847 87 K CB 1.676 34.174 32.500 -0.004 0.000 1.340 87 K HN 0.427 nan 8.250 nan 0.000 0.446 88 N N 1.133 119.850 118.700 0.027 0.000 2.036 88 N HA -0.280 4.460 4.740 0.001 0.000 0.199 88 N C 1.183 176.731 175.510 0.064 0.000 1.036 88 N CA 2.037 55.116 53.050 0.048 0.000 0.870 88 N CB 0.002 38.518 38.487 0.048 0.000 1.055 88 N HN 0.654 nan 8.380 nan 0.000 0.436 89 E N 0.455 120.696 120.200 0.068 0.000 2.352 89 E HA -0.246 4.104 4.350 0.001 0.000 0.203 89 E C 0.220 176.880 176.600 0.099 0.000 1.024 89 E CA 1.221 57.673 56.400 0.086 0.000 0.842 89 E CB -0.347 29.412 29.700 0.099 0.000 0.753 89 E HN 0.469 nan 8.360 nan 0.000 0.508 90 D N -0.376 120.078 120.400 0.091 0.000 2.349 90 D HA -0.028 4.613 4.640 0.001 0.000 0.224 90 D C 0.937 177.335 176.300 0.163 0.000 1.029 90 D CA 0.438 54.514 54.000 0.127 0.000 0.879 90 D CB -0.103 40.737 40.800 0.067 0.000 0.906 90 D HN 0.116 nan 8.370 nan 0.000 0.528 91 T N 0.906 115.530 114.554 0.115 0.000 3.139 91 T HA 0.036 4.386 4.350 0.001 0.000 0.267 91 T C 1.307 176.070 174.700 0.106 0.000 1.164 91 T CA 0.311 62.478 62.100 0.112 0.000 1.075 91 T CB -0.064 68.860 68.868 0.094 0.000 0.904 91 T HN 0.186 nan 8.240 nan 0.000 0.540 92 A N 1.852 124.714 122.820 0.071 0.000 2.177 92 A HA 0.145 4.465 4.320 0.001 0.000 0.357 92 A C 1.966 179.527 177.584 -0.039 0.000 1.521 92 A CA 1.241 53.244 52.037 -0.057 0.000 1.102 92 A CB -0.507 18.367 19.000 -0.209 0.000 1.264 92 A HN 0.429 nan 8.150 nan 0.000 0.588 93 T N -4.304 110.102 114.554 -0.247 0.000 2.980 93 T HA 0.409 4.759 4.350 0.001 0.000 0.252 93 T C -0.834 173.804 174.700 -0.104 0.000 0.962 93 T CA 0.516 62.544 62.100 -0.120 0.000 0.932 93 T CB -0.097 68.664 68.868 -0.177 0.000 1.188 93 T HN 0.814 nan 8.240 nan 0.000 0.500 94 Y N 0.251 120.482 120.300 -0.114 0.000 2.554 94 Y HA -0.102 4.448 4.550 0.000 0.000 0.023 94 Y C -0.328 175.629 175.900 0.096 0.000 1.752 94 Y CA -0.796 57.326 58.100 0.037 0.000 1.386 94 Y CB -1.618 36.929 38.460 0.145 0.000 2.034 94 Y HN 0.337 nan 8.280 nan 0.000 0.261 95 F N 0.693 120.902 119.950 0.432 0.000 2.675 95 F HA 0.739 5.266 4.527 0.001 0.000 0.324 95 F C -0.209 175.609 175.800 0.030 0.000 1.106 95 F CA -0.793 57.381 58.000 0.290 0.000 0.970 95 F CB 2.169 41.386 39.000 0.361 0.000 1.385 95 F HN 0.755 nan 8.300 nan 0.000 0.489 96 c N 1.424 119.933 118.600 -0.151 0.000 3.309 96 c HA 0.842 5.412 4.570 0.001 0.000 0.335 96 c C -0.443 173.245 174.090 -0.670 0.000 1.018 96 c CA -0.738 55.129 56.329 -0.770 0.000 1.326 96 c CB -0.690 41.053 42.510 -1.278 0.000 1.752 96 c HN 0.896 nan 8.230 nan 0.000 0.567 97 A N 2.770 125.080 122.820 -0.850 0.000 2.256 97 A HA 0.837 5.157 4.320 0.001 0.000 0.318 97 A C 0.309 177.539 177.584 -0.590 0.000 1.103 97 A CA -0.769 50.709 52.037 -0.932 0.000 0.860 97 A CB 0.673 18.528 19.000 -1.908 0.000 1.182 97 A HN 0.885 nan 8.150 nan 0.000 0.501 98 R N 1.075 121.299 120.500 -0.460 0.000 2.891 98 R HA 0.152 4.492 4.340 0.001 0.000 0.248 98 R C -1.005 175.124 176.300 -0.284 0.000 1.439 98 R CA -0.222 55.684 56.100 -0.324 0.000 1.288 98 R CB -0.521 29.541 30.300 -0.397 0.000 1.212 98 R HN 0.609 nan 8.270 nan 0.000 0.605 99 F N 5.371 125.181 119.950 -0.233 0.000 2.519 99 F HA -0.013 4.514 4.527 0.001 0.000 0.381 99 F C 0.035 175.697 175.800 -0.231 0.000 1.076 99 F CA -0.292 57.595 58.000 -0.188 0.000 1.095 99 F CB 0.349 39.073 39.000 -0.461 0.000 1.046 99 F HN 0.307 nan 8.300 nan 0.000 0.559 100 L N 6.700 127.449 121.223 -0.789 0.000 2.473 100 L HA -0.018 4.322 4.340 0.001 0.000 0.268 100 L C 1.012 177.457 176.870 -0.707 0.000 1.215 100 L CA -0.494 53.887 54.840 -0.766 0.000 0.823 100 L CB 0.336 41.866 42.059 -0.883 0.000 1.099 100 L HN 0.656 nan 8.230 nan 0.000 0.483 101 L N 1.577 122.714 121.223 -0.143 0.000 2.682 101 L HA 0.141 4.482 4.340 0.001 0.000 0.240 101 L C 0.927 177.670 176.870 -0.212 0.000 1.178 101 L CA 0.424 55.148 54.840 -0.193 0.000 0.970 101 L CB -0.647 41.400 42.059 -0.019 0.000 1.179 101 L HN 0.581 nan 8.230 nan 0.000 0.435 102 R N 0.243 120.561 120.500 -0.302 0.000 2.727 102 R HA 0.205 4.546 4.340 0.001 0.000 0.410 102 R C -0.367 175.867 176.300 -0.109 0.000 1.101 102 R CA -0.364 55.662 56.100 -0.124 0.000 1.045 102 R CB 0.562 30.866 30.300 0.006 0.000 1.380 102 R HN 0.074 nan 8.270 nan 0.000 0.587 103 Q N -0.128 119.498 119.800 -0.289 0.000 2.463 103 Q HA -0.244 4.097 4.340 0.001 0.000 0.299 103 Q C -1.258 174.819 176.000 0.129 0.000 1.353 103 Q CA 1.376 57.172 55.803 -0.011 0.000 0.828 103 Q CB -2.032 26.733 28.738 0.045 0.000 1.157 103 Q HN 0.679 nan 8.270 nan 0.000 0.436 104 Y N -3.743 116.390 120.300 -0.278 0.000 2.598 104 Y HA 0.577 5.127 4.550 0.001 0.000 0.333 104 Y C -1.470 174.274 175.900 -0.259 0.000 1.196 104 Y CA -1.891 56.064 58.100 -0.242 0.000 1.145 104 Y CB 0.475 38.844 38.460 -0.152 0.000 1.349 104 Y HN -0.137 nan 8.280 nan 0.000 0.469 105 F N 3.726 123.647 119.950 -0.047 0.000 2.406 105 F HA 0.303 4.830 4.527 0.000 0.000 0.327 105 F C 0.987 176.560 175.800 -0.379 0.000 1.153 105 F CA -0.009 57.799 58.000 -0.320 0.000 1.218 105 F CB 0.707 39.523 39.000 -0.306 0.000 1.215 105 F HN 0.751 nan 8.300 nan 0.000 0.570 106 D N -0.506 119.741 120.400 -0.255 0.000 3.061 106 D HA 0.115 4.756 4.640 0.001 0.000 0.243 106 D C -0.459 175.847 176.300 0.010 0.000 1.572 106 D CA 0.384 54.285 54.000 -0.165 0.000 1.269 106 D CB -0.436 40.145 40.800 -0.364 0.000 1.023 106 D HN 0.112 nan 8.370 nan 0.000 0.280 107 V N 1.035 120.867 119.914 -0.136 0.000 2.370 107 V HA 0.399 4.519 4.120 0.001 0.000 0.283 107 V C -0.944 175.087 176.094 -0.106 0.000 1.023 107 V CA -0.866 61.409 62.300 -0.041 0.000 0.857 107 V CB 0.863 32.637 31.823 -0.082 0.000 0.985 107 V HN 0.189 nan 8.190 nan 0.000 0.443 108 W N 2.228 123.383 121.300 -0.243 0.000 2.497 108 W HA 0.743 5.403 4.660 0.000 0.000 0.359 108 W C 0.875 177.205 176.519 -0.315 0.000 1.131 108 W CA -0.381 56.752 57.345 -0.354 0.000 1.280 108 W CB 0.956 30.100 29.460 -0.527 0.000 1.319 108 W HN 0.738 nan 8.180 nan 0.000 0.626 109 G N -0.026 108.722 108.800 -0.087 0.000 2.616 109 G HA2 0.441 4.401 3.960 0.001 0.000 0.268 109 G HA3 0.441 4.401 3.960 0.001 0.000 0.268 109 G C 0.363 175.277 174.900 0.023 0.000 1.213 109 G CA -0.116 44.978 45.100 -0.009 0.000 0.926 109 G HN 0.691 nan 8.290 nan 0.000 0.523 110 A N -1.062 121.831 122.820 0.122 0.000 2.218 110 A HA 0.564 4.885 4.320 0.001 0.000 0.209 110 A C 1.456 179.259 177.584 0.366 0.000 1.168 110 A CA 1.302 53.454 52.037 0.192 0.000 0.804 110 A CB -0.899 18.163 19.000 0.104 0.000 0.834 110 A HN 2.536 nan 8.150 nan 0.000 0.482 111 G N -2.036 107.045 108.800 0.468 0.000 2.746 111 G HA2 0.079 4.039 3.960 0.001 0.000 0.685 111 G HA3 0.079 4.039 3.960 0.001 0.000 0.685 111 G C -0.423 174.608 174.900 0.218 0.000 1.350 111 G CA -0.329 44.995 45.100 0.374 0.000 0.837 111 G HN 0.822 nan 8.290 nan 0.000 0.564 112 T N 1.144 115.805 114.554 0.180 0.000 3.078 112 T HA 0.495 4.845 4.350 0.001 0.000 0.328 112 T C 0.231 175.004 174.700 0.121 0.000 0.987 112 T CA 0.078 62.261 62.100 0.138 0.000 1.049 112 T CB 1.131 70.086 68.868 0.146 0.000 1.011 112 T HN 0.980 nan 8.240 nan 0.000 0.463 113 T N 3.242 117.837 114.554 0.068 0.000 2.640 113 T HA 0.106 4.456 4.350 0.001 0.000 0.252 113 T C 0.929 175.659 174.700 0.049 0.000 1.038 113 T CA 0.152 62.281 62.100 0.049 0.000 1.307 113 T CB -0.288 68.580 68.868 -0.001 0.000 1.014 113 T HN 0.526 nan 8.240 nan 0.000 0.523 114 V N 3.653 123.627 119.914 0.100 0.000 3.403 114 V HA 0.614 4.734 4.120 0.001 0.000 0.305 114 V C 0.332 176.452 176.094 0.043 0.000 1.060 114 V CA -0.239 62.095 62.300 0.056 0.000 1.053 114 V CB 1.910 33.776 31.823 0.072 0.000 1.198 114 V HN 0.823 nan 8.190 nan 0.000 0.447 115 T N 2.343 116.911 114.554 0.024 0.000 3.446 115 T HA 0.262 4.612 4.350 0.001 0.000 0.289 115 T C -0.711 174.032 174.700 0.072 0.000 1.203 115 T CA -0.255 61.871 62.100 0.042 0.000 1.645 115 T CB 0.361 69.226 68.868 -0.006 0.000 0.841 115 T HN 0.604 nan 8.240 nan 0.000 0.617 116 V N 2.542 122.495 119.914 0.065 0.000 2.644 116 V HA 0.507 4.627 4.120 0.001 0.000 0.305 116 V C 0.744 176.899 176.094 0.102 0.000 1.053 116 V CA 0.672 63.008 62.300 0.060 0.000 1.186 116 V CB 0.832 32.680 31.823 0.042 0.000 0.895 116 V HN 0.897 nan 8.190 nan 0.000 0.490 117 S N 2.958 118.721 115.700 0.105 0.000 2.653 117 S HA 0.271 4.742 4.470 0.001 0.000 0.264 117 S C 0.195 174.858 174.600 0.106 0.000 1.070 117 S CA 0.249 58.529 58.200 0.133 0.000 0.885 117 S CB 1.154 64.516 63.200 0.269 0.000 1.157 117 S HN 0.727 nan 8.310 nan 0.000 0.479 118 S N -0.233 115.508 115.700 0.067 0.000 2.604 118 S HA 0.545 5.015 4.470 0.001 0.000 0.235 118 S C 0.532 175.120 174.600 -0.021 0.000 1.043 118 S CA 0.617 58.829 58.200 0.020 0.000 0.997 118 S CB -0.129 63.064 63.200 -0.011 0.000 0.956 118 S HN 1.288 nan 8.310 nan 0.000 0.535 119 A N 2.761 125.511 122.820 -0.117 0.000 2.511 119 A HA 0.375 4.696 4.320 0.001 0.000 0.242 119 A C 0.097 177.650 177.584 -0.053 0.000 1.069 119 A CA 0.178 52.018 52.037 -0.329 0.000 0.763 119 A CB 0.174 18.557 19.000 -1.028 0.000 1.001 119 A HN 0.269 nan 8.150 nan 0.000 0.498 120 K N 2.397 122.773 120.400 -0.040 0.000 2.322 120 K HA 0.209 4.529 4.320 0.001 0.000 0.283 120 K C 0.255 176.971 176.600 0.194 0.000 1.042 120 K CA 0.137 56.467 56.287 0.072 0.000 0.958 120 K CB 0.537 33.053 32.500 0.028 0.000 0.984 120 K HN 0.740 nan 8.250 nan 0.000 0.473 121 T N 1.877 116.589 114.554 0.263 0.000 2.908 121 T HA 0.067 4.417 4.350 0.001 0.000 0.301 121 T C 0.601 175.434 174.700 0.222 0.000 1.019 121 T CA 0.232 62.515 62.100 0.305 0.000 1.152 121 T CB 0.301 69.246 68.868 0.129 0.000 0.966 121 T HN 0.547 nan 8.240 nan 0.000 0.540 122 T N 3.515 118.245 114.554 0.294 0.000 3.071 122 T HA 0.438 4.789 4.350 0.001 0.000 0.311 122 T C -3.105 171.769 174.700 0.290 0.000 1.042 122 T CA -2.036 60.202 62.100 0.229 0.000 1.028 122 T CB 1.406 70.376 68.868 0.170 0.000 1.068 122 T HN 0.135 nan 8.240 nan 0.000 0.451 123 P HA 0.217 nan 4.420 nan 0.000 0.266 123 P C -2.317 175.060 177.300 0.128 0.000 1.215 123 P CA -0.793 62.447 63.100 0.233 0.000 0.763 123 P CB -0.027 31.753 31.700 0.133 0.000 0.806 124 P HA -0.042 nan 4.420 nan 0.000 0.264 124 P C -0.419 176.827 177.300 -0.089 0.000 1.193 124 P CA 0.411 63.526 63.100 0.025 0.000 0.763 124 P CB 0.632 32.324 31.700 -0.013 0.000 0.810 125 S N 2.530 118.114 115.700 -0.193 0.000 2.399 125 S HA 0.219 4.689 4.470 0.001 0.000 0.301 125 S C 0.136 174.281 174.600 -0.758 0.000 1.093 125 S CA -0.621 57.317 58.200 -0.436 0.000 1.077 125 S CB -0.082 62.904 63.200 -0.358 0.000 0.980 125 S HN 0.207 nan 8.310 nan 0.000 0.494 126 V N 6.971 126.569 119.914 -0.528 0.000 2.439 126 V HA 0.227 4.347 4.120 0.001 0.000 0.271 126 V C -0.972 174.982 176.094 -0.234 0.000 1.040 126 V CA 0.083 62.141 62.300 -0.403 0.000 1.002 126 V CB -0.372 31.355 31.823 -0.159 0.000 1.000 126 V HN 0.692 nan 8.190 nan 0.000 0.477 127 Y N 6.448 126.750 120.300 0.002 0.000 2.373 127 Y HA 0.491 5.042 4.550 0.001 0.000 0.336 127 Y C -2.281 173.623 175.900 0.006 0.000 0.979 127 Y CA -3.763 54.341 58.100 0.006 0.000 1.080 127 Y CB 1.764 40.230 38.460 0.010 0.000 1.190 127 Y HN 0.430 nan 8.280 nan 0.000 0.446 128 P HA 0.247 nan 4.420 nan 0.000 0.276 128 P C -0.776 176.576 177.300 0.086 0.000 1.230 128 P CA -0.174 62.991 63.100 0.107 0.000 0.776 128 P CB 1.244 33.006 31.700 0.104 0.000 0.888 129 L N 1.932 123.198 121.223 0.071 0.000 2.335 129 L HA 0.689 5.030 4.340 0.001 0.000 0.268 129 L C 0.476 177.336 176.870 -0.018 0.000 1.037 129 L CA -0.640 54.219 54.840 0.032 0.000 0.895 129 L CB 0.767 42.844 42.059 0.029 0.000 1.266 129 L HN 0.292 nan 8.230 nan 0.000 0.439 130 A N 4.060 126.872 122.820 -0.014 0.000 2.313 130 A HA 0.994 5.314 4.320 0.001 0.000 0.323 130 A C -2.214 175.356 177.584 -0.024 0.000 1.133 130 A CA -1.171 50.831 52.037 -0.058 0.000 0.847 130 A CB 0.981 20.002 19.000 0.036 0.000 1.308 130 A HN 0.504 nan 8.150 nan 0.000 0.475 131 P HA 0.482 nan 4.420 nan 0.000 0.297 131 P C -0.142 177.184 177.300 0.044 0.000 1.303 131 P CA -0.106 63.000 63.100 0.011 0.000 0.753 131 P CB 0.692 32.401 31.700 0.015 0.000 1.281 132 G N -1.119 107.704 108.800 0.039 0.000 2.461 132 G HA2 0.294 4.255 3.960 0.001 0.000 0.323 132 G HA3 0.294 4.255 3.960 0.001 0.000 0.323 132 G C 0.810 175.737 174.900 0.045 0.000 1.229 132 G CA -0.204 44.919 45.100 0.039 0.000 0.941 132 G HN 0.481 nan 8.290 nan 0.000 0.477 133 S N 1.916 117.643 115.700 0.045 0.000 2.378 133 S HA -0.268 4.203 4.470 0.001 0.000 0.229 133 S C 2.806 177.426 174.600 0.034 0.000 1.052 133 S CA 2.603 60.828 58.200 0.043 0.000 1.084 133 S CB -0.394 62.825 63.200 0.032 0.000 0.950 133 S HN 1.079 nan 8.310 nan 0.000 0.440 134 A N 1.737 124.572 122.820 0.025 0.000 1.948 134 A HA 0.226 4.546 4.320 0.001 0.000 0.220 134 A C 1.456 179.052 177.584 0.020 0.000 1.177 134 A CA 1.393 53.442 52.037 0.019 0.000 0.636 134 A CB -1.511 17.497 19.000 0.014 0.000 0.815 134 A HN 1.069 nan 8.150 nan 0.000 0.449 135 A N 1.300 124.134 122.820 0.023 0.000 2.540 135 A HA 0.285 4.606 4.320 0.001 0.000 0.268 135 A C 0.661 178.260 177.584 0.025 0.000 1.061 135 A CA 0.499 52.550 52.037 0.022 0.000 0.821 135 A CB -0.823 18.192 19.000 0.025 0.000 0.970 135 A HN 0.768 nan 8.150 nan 0.000 0.524 136 Q N 2.535 122.347 119.800 0.019 0.000 2.474 136 Q HA 0.350 4.690 4.340 0.001 0.000 0.256 136 Q C 0.298 176.312 176.000 0.025 0.000 1.048 136 Q CA 0.257 56.072 55.803 0.020 0.000 0.922 136 Q CB 0.117 28.864 28.738 0.014 0.000 1.288 136 Q HN 0.737 nan 8.270 nan 0.000 0.484 137 T N 0.387 114.957 114.554 0.027 0.000 2.904 137 T HA 0.476 4.826 4.350 0.001 0.000 0.290 137 T C -0.298 174.414 174.700 0.021 0.000 1.018 137 T CA -0.631 61.487 62.100 0.031 0.000 1.075 137 T CB 0.934 69.822 68.868 0.033 0.000 0.986 137 T HN 0.747 nan 8.240 nan 0.000 0.523 138 N N 0.557 119.269 118.700 0.019 0.000 3.643 138 N HA 0.387 5.127 4.740 0.001 0.000 0.336 138 N C 1.462 176.979 175.510 0.011 0.000 1.559 138 N CA -0.545 52.512 53.050 0.011 0.000 0.644 138 N CB -0.107 38.383 38.487 0.005 0.000 2.909 138 N HN 0.560 nan 8.380 nan 0.000 0.592 139 S N 0.950 116.653 115.700 0.004 0.000 2.523 139 S HA -0.079 4.392 4.470 0.001 0.000 0.226 139 S C 1.171 175.774 174.600 0.004 0.000 1.062 139 S CA 1.513 59.714 58.200 0.001 0.000 1.207 139 S CB -0.247 62.949 63.200 -0.006 0.000 1.151 139 S HN 0.384 nan 8.310 nan 0.000 0.408 140 M N -0.914 118.683 119.600 -0.005 0.000 2.320 140 M HA 0.648 5.128 4.480 0.001 0.000 0.219 140 M C -1.013 175.282 176.300 -0.008 0.000 0.766 140 M CA -0.407 54.890 55.300 -0.005 0.000 1.815 140 M CB 1.210 33.792 32.600 -0.029 0.000 1.149 140 M HN 0.208 nan 8.290 nan 0.000 0.894 141 V N 0.629 120.518 119.914 -0.041 0.000 2.818 141 V HA 0.273 4.394 4.120 0.001 0.000 0.283 141 V C -1.612 174.380 176.094 -0.171 0.000 1.366 141 V CA -0.390 61.866 62.300 -0.073 0.000 0.934 141 V CB 1.624 33.434 31.823 -0.021 0.000 1.100 141 V HN 0.737 nan 8.190 nan 0.000 0.447 142 T N 8.454 122.901 114.554 -0.179 0.000 2.749 142 T HA 0.595 4.946 4.350 0.001 0.000 0.295 142 T C -0.203 174.334 174.700 -0.271 0.000 0.936 142 T CA 0.005 61.971 62.100 -0.223 0.000 1.060 142 T CB 0.515 69.284 68.868 -0.165 0.000 0.904 142 T HN 0.556 nan 8.240 nan 0.000 0.500 143 L N 2.737 123.753 121.223 -0.344 0.000 2.346 143 L HA 0.788 5.129 4.340 0.001 0.000 0.274 143 L C 0.766 177.562 176.870 -0.123 0.000 1.007 143 L CA -0.798 53.860 54.840 -0.304 0.000 0.818 143 L CB 1.926 43.732 42.059 -0.421 0.000 1.284 143 L HN 0.757 nan 8.230 nan 0.000 0.424 144 G N 0.363 109.188 108.800 0.040 0.000 3.211 144 G HA2 0.633 4.593 3.960 0.001 0.000 0.262 144 G HA3 0.633 4.593 3.960 0.001 0.000 0.262 144 G C -1.891 173.192 174.900 0.306 0.000 1.352 144 G CA -0.423 44.801 45.100 0.206 0.000 1.004 144 G HN 0.628 nan 8.290 nan 0.000 0.559 145 c N -0.855 117.865 118.600 0.200 0.000 3.090 145 c HA 0.654 5.224 4.570 0.001 0.000 0.347 145 c C -1.633 172.481 174.090 0.041 0.000 1.147 145 c CA -0.670 55.708 56.329 0.081 0.000 1.305 145 c CB 0.882 43.335 42.510 -0.095 0.000 1.692 145 c HN 0.741 nan 8.230 nan 0.000 0.506 146 L N 6.015 127.257 121.223 0.031 0.000 2.337 146 L HA 0.619 4.959 4.340 0.001 0.000 0.269 146 L C -0.555 176.296 176.870 -0.032 0.000 1.018 146 L CA 0.009 54.865 54.840 0.026 0.000 0.876 146 L CB 1.260 43.369 42.059 0.084 0.000 1.236 146 L HN 0.536 nan 8.230 nan 0.000 0.436 147 V N 5.758 125.657 119.914 -0.025 0.000 2.408 147 V HA 0.460 4.581 4.120 0.001 0.000 0.267 147 V C 0.097 176.269 176.094 0.131 0.000 1.047 147 V CA -0.328 61.962 62.300 -0.017 0.000 0.937 147 V CB 0.744 32.534 31.823 -0.055 0.000 0.999 147 V HN 0.816 nan 8.190 nan 0.000 0.472 148 K N 3.762 124.198 120.400 0.060 0.000 2.536 148 K HA 0.834 5.154 4.320 0.001 0.000 0.269 148 K C 0.381 176.995 176.600 0.022 0.000 0.965 148 K CA 0.005 56.339 56.287 0.078 0.000 0.860 148 K CB 2.226 34.739 32.500 0.021 0.000 1.423 148 K HN 0.695 nan 8.250 nan 0.000 0.438 149 G N 0.976 109.744 108.800 -0.053 0.000 2.659 149 G HA2 -0.256 3.705 3.960 0.001 0.000 0.202 149 G HA3 -0.256 3.705 3.960 0.001 0.000 0.202 149 G C -0.181 174.711 174.900 -0.014 0.000 1.186 149 G CA -0.007 45.079 45.100 -0.022 0.000 0.783 149 G HN 1.079 nan 8.290 nan 0.000 0.521 150 Y N 0.317 120.632 120.300 0.025 0.000 3.103 150 Y HA 0.264 4.815 4.550 0.001 0.000 0.349 150 Y C 1.129 177.200 175.900 0.285 0.000 1.277 150 Y CA 0.688 58.797 58.100 0.016 0.000 1.493 150 Y CB 0.006 38.223 38.460 -0.405 0.000 1.290 150 Y HN 0.740 nan 8.280 nan 0.000 0.651 151 F N 0.634 120.683 119.950 0.166 0.000 2.658 151 F HA 0.473 5.000 4.527 0.001 0.000 0.293 151 F C -2.559 173.357 175.800 0.194 0.000 0.986 151 F CA -1.359 56.761 58.000 0.199 0.000 1.182 151 F CB -0.752 38.349 39.000 0.167 0.000 0.965 151 F HN 0.298 nan 8.300 nan 0.000 0.659 152 P HA 0.096 nan 4.420 nan 0.000 0.260 152 P C 0.787 177.921 177.300 -0.276 0.000 1.651 152 P CA 0.275 63.015 63.100 -0.600 0.000 1.139 152 P CB 0.307 31.881 31.700 -0.211 0.000 1.756 153 E N 3.118 122.994 120.200 -0.541 0.000 2.279 153 E HA -0.187 4.163 4.350 0.001 0.000 0.205 153 E C -1.231 175.185 176.600 -0.307 0.000 1.028 153 E CA 0.993 57.022 56.400 -0.618 0.000 0.830 153 E CB -1.551 27.749 29.700 -0.667 0.000 0.736 153 E HN 0.358 nan 8.360 nan 0.000 0.478 154 P HA -0.046 nan 4.420 nan 0.000 0.257 154 P C -0.987 176.199 177.300 -0.190 0.000 1.189 154 P CA 0.349 63.367 63.100 -0.137 0.000 0.780 154 P CB 0.725 32.386 31.700 -0.065 0.000 0.772 155 V N 2.862 122.640 119.914 -0.226 0.000 3.181 155 V HA 0.743 4.864 4.120 0.001 0.000 0.308 155 V C -0.197 175.797 176.094 -0.167 0.000 1.214 155 V CA -0.690 61.443 62.300 -0.279 0.000 1.053 155 V CB 2.747 34.291 31.823 -0.465 0.000 1.069 155 V HN 0.509 nan 8.190 nan 0.000 0.441 156 T N -1.041 113.415 114.554 -0.162 0.000 3.109 156 T HA 0.704 5.054 4.350 0.001 0.000 0.311 156 T C -1.301 173.319 174.700 -0.133 0.000 1.011 156 T CA -0.569 61.467 62.100 -0.107 0.000 1.026 156 T CB 1.271 70.093 68.868 -0.077 0.000 1.047 156 T HN 0.470 nan 8.240 nan 0.000 0.448 157 V N 3.831 123.678 119.914 -0.112 0.000 2.349 157 V HA 0.686 4.806 4.120 0.001 0.000 0.284 157 V C 0.718 176.697 176.094 -0.191 0.000 1.014 157 V CA -0.548 61.629 62.300 -0.205 0.000 0.826 157 V CB 1.021 32.737 31.823 -0.178 0.000 1.009 157 V HN 1.211 nan 8.190 nan 0.000 0.431 158 T N 0.318 114.718 114.554 -0.257 0.000 2.937 158 T HA 0.757 5.107 4.350 0.001 0.000 0.283 158 T C -1.210 173.313 174.700 -0.296 0.000 1.012 158 T CA -0.683 61.344 62.100 -0.121 0.000 0.997 158 T CB 1.908 70.741 68.868 -0.059 0.000 1.136 158 T HN 0.439 nan 8.240 nan 0.000 0.551 159 W N 0.712 122.022 121.300 0.017 0.000 2.756 159 W HA 0.531 5.191 4.660 0.001 0.000 0.333 159 W C -0.469 176.064 176.519 0.022 0.000 1.025 159 W CA -0.572 56.785 57.345 0.019 0.000 1.246 159 W CB 0.762 30.232 29.460 0.017 0.000 1.358 159 W HN 0.815 nan 8.180 nan 0.000 0.444 160 N N 2.238 121.075 118.700 0.228 0.000 2.663 160 N HA -0.205 4.536 4.740 0.001 0.000 0.263 160 N C 0.211 175.779 175.510 0.096 0.000 1.109 160 N CA 1.268 54.406 53.050 0.145 0.000 0.701 160 N CB -1.510 37.073 38.487 0.160 0.000 0.879 160 N HN 0.555 nan 8.380 nan 0.000 0.550 161 S N -1.047 114.686 115.700 0.054 0.000 3.297 161 S HA -0.154 4.316 4.470 0.001 0.000 0.393 161 S C 1.369 175.999 174.600 0.050 0.000 0.972 161 S CA 2.194 60.414 58.200 0.033 0.000 1.182 161 S CB -1.307 61.907 63.200 0.023 0.000 0.888 161 S HN 1.502 nan 8.310 nan 0.000 0.465 162 G N -1.508 107.342 108.800 0.083 0.000 2.143 162 G HA2 -0.227 3.733 3.960 0.001 0.000 0.175 162 G HA3 -0.227 3.733 3.960 0.001 0.000 0.175 162 G C 0.660 175.615 174.900 0.092 0.000 1.004 162 G CA 0.443 45.594 45.100 0.085 0.000 0.671 162 G HN 0.602 nan 8.290 nan 0.000 0.512 163 S N -0.207 115.560 115.700 0.112 0.000 2.331 163 S HA 0.265 4.735 4.470 0.001 0.000 0.208 163 S C 1.510 176.168 174.600 0.097 0.000 1.032 163 S CA 0.548 58.808 58.200 0.100 0.000 0.991 163 S CB -0.206 63.054 63.200 0.100 0.000 0.980 163 S HN 0.464 nan 8.310 nan 0.000 0.433 164 L N 1.402 122.700 121.223 0.124 0.000 2.473 164 L HA -0.001 4.340 4.340 0.001 0.000 0.280 164 L C 1.210 178.125 176.870 0.075 0.000 1.266 164 L CA 0.847 55.728 54.840 0.069 0.000 0.824 164 L CB 0.360 42.447 42.059 0.046 0.000 1.091 164 L HN 0.676 nan 8.230 nan 0.000 0.534 165 S N -3.329 112.375 115.700 0.007 0.000 2.455 165 S HA -0.108 4.363 4.470 0.001 0.000 0.110 165 S C 0.449 175.043 174.600 -0.009 0.000 0.603 165 S CA 0.023 58.237 58.200 0.022 0.000 1.510 165 S CB -0.494 62.732 63.200 0.044 0.000 0.940 165 S HN 0.433 nan 8.310 nan 0.000 0.267 166 S N 3.119 118.807 115.700 -0.021 0.000 2.926 166 S HA 0.415 4.885 4.470 0.001 0.000 0.288 166 S C 0.949 175.516 174.600 -0.055 0.000 0.796 166 S CA 0.828 59.009 58.200 -0.031 0.000 2.124 166 S CB -1.586 61.594 63.200 -0.033 0.000 1.323 166 S HN 2.000 nan 8.310 nan 0.000 0.684 167 G N 0.199 108.983 108.800 -0.028 0.000 3.110 167 G HA2 -0.002 3.958 3.960 0.001 0.000 0.506 167 G HA3 -0.002 3.958 3.960 0.001 0.000 0.506 167 G C -0.721 174.128 174.900 -0.086 0.000 1.077 167 G CA -0.529 44.553 45.100 -0.031 0.000 0.960 167 G HN 0.819 nan 8.290 nan 0.000 0.434 168 V N 3.724 123.672 119.914 0.057 0.000 3.077 168 V HA 0.711 4.832 4.120 0.001 0.000 0.299 168 V C -1.092 175.252 176.094 0.417 0.000 1.276 168 V CA -1.264 61.087 62.300 0.086 0.000 0.993 168 V CB 2.531 34.376 31.823 0.037 0.000 1.076 168 V HN 0.864 nan 8.190 nan 0.000 0.434 169 H N 1.406 120.540 119.070 0.107 0.000 3.013 169 H HA 0.473 5.030 4.556 0.001 0.000 0.326 169 H C 0.617 176.147 175.328 0.337 0.000 0.973 169 H CA -0.228 55.876 56.048 0.094 0.000 1.369 169 H CB 1.849 31.714 29.762 0.172 0.000 1.598 169 H HN 0.761 nan 8.280 nan 0.000 0.518 170 T N -0.887 113.848 114.554 0.302 0.000 3.037 170 T HA 0.196 4.547 4.350 0.001 0.000 0.252 170 T C 0.026 175.002 174.700 0.460 0.000 1.073 170 T CA -0.159 62.168 62.100 0.378 0.000 1.091 170 T CB 0.120 69.114 68.868 0.211 0.000 0.935 170 T HN 0.348 nan 8.240 nan 0.000 0.488 171 F N 0.592 120.597 119.950 0.093 0.000 2.135 171 F HA -0.039 4.488 4.527 0.001 0.000 0.500 171 F C -2.784 173.060 175.800 0.073 0.000 1.270 171 F CA -1.125 56.923 58.000 0.081 0.000 1.604 171 F CB -1.551 37.509 39.000 0.100 0.000 2.638 171 F HN 0.087 nan 8.300 nan 0.000 0.715 172 P HA 0.582 nan 4.420 nan 0.000 0.281 172 P C -0.813 176.632 177.300 0.243 0.000 1.249 172 P CA -0.209 62.988 63.100 0.161 0.000 0.810 172 P CB 1.075 32.843 31.700 0.114 0.000 1.008 173 A N 1.871 124.849 122.820 0.262 0.000 2.406 173 A HA 0.349 4.670 4.320 0.001 0.000 0.243 173 A C -0.243 177.561 177.584 0.367 0.000 1.082 173 A CA -0.059 52.227 52.037 0.415 0.000 0.786 173 A CB -0.130 19.171 19.000 0.503 0.000 1.029 173 A HN 0.378 nan 8.150 nan 0.000 0.495 174 V N 3.191 123.288 119.914 0.306 0.000 2.326 174 V HA 0.166 4.286 4.120 0.001 0.000 0.281 174 V C 0.717 176.701 176.094 -0.184 0.000 1.015 174 V CA -0.389 61.960 62.300 0.081 0.000 0.823 174 V CB 0.917 32.776 31.823 0.060 0.000 1.009 174 V HN 0.851 nan 8.190 nan 0.000 0.436 175 L N 3.150 124.153 121.223 -0.368 0.000 2.554 175 L HA 0.151 4.491 4.340 0.001 0.000 0.226 175 L C 1.529 178.058 176.870 -0.568 0.000 1.137 175 L CA 1.374 55.608 54.840 -1.010 0.000 0.863 175 L CB -0.698 41.076 42.059 -0.475 0.000 0.985 175 L HN 0.738 nan 8.230 nan 0.000 0.451 176 Q N 0.013 119.629 119.800 -0.306 0.000 2.696 176 Q HA -0.062 4.279 4.340 0.001 0.000 0.305 176 Q C 0.974 176.872 176.000 -0.170 0.000 1.153 176 Q CA 0.986 56.680 55.803 -0.181 0.000 0.862 176 Q CB 0.309 28.990 28.738 -0.095 0.000 3.939 176 Q HN 0.386 nan 8.270 nan 0.000 0.458 177 S N 0.519 116.155 115.700 -0.107 0.000 3.319 177 S HA -0.252 4.218 4.470 0.001 0.000 0.319 177 S C 0.061 174.599 174.600 -0.102 0.000 1.236 177 S CA 1.289 59.435 58.200 -0.090 0.000 0.964 177 S CB -1.122 62.026 63.200 -0.086 0.000 1.040 177 S HN 0.786 nan 8.310 nan 0.000 0.620 178 D N -1.044 119.287 120.400 -0.116 0.000 2.845 178 D HA -0.170 4.470 4.640 0.001 0.000 0.229 178 D C -0.201 176.018 176.300 -0.136 0.000 1.170 178 D CA 1.740 55.669 54.000 -0.117 0.000 0.717 178 D CB -0.650 40.098 40.800 -0.086 0.000 1.073 178 D HN 0.550 nan 8.370 nan 0.000 0.424 179 L N -1.668 119.459 121.223 -0.160 0.000 2.713 179 L HA 0.578 4.918 4.340 0.001 0.000 0.259 179 L C -1.744 175.002 176.870 -0.208 0.000 0.968 179 L CA -0.684 54.076 54.840 -0.133 0.000 1.094 179 L CB 0.628 42.633 42.059 -0.091 0.000 1.607 179 L HN -0.102 nan 8.230 nan 0.000 0.356 180 Y N -0.304 119.842 120.300 -0.256 0.000 2.442 180 Y HA 0.666 5.216 4.550 0.001 0.000 0.344 180 Y C -0.337 175.051 175.900 -0.853 0.000 0.976 180 Y CA 0.132 57.890 58.100 -0.571 0.000 1.040 180 Y CB 2.165 40.114 38.460 -0.851 0.000 1.228 180 Y HN 0.582 nan 8.280 nan 0.000 0.451 181 T N 3.832 118.241 114.554 -0.242 0.000 2.840 181 T HA 0.800 5.150 4.350 0.001 0.000 0.317 181 T C -2.001 172.849 174.700 0.250 0.000 1.401 181 T CA -0.570 61.559 62.100 0.047 0.000 1.028 181 T CB 1.199 70.078 68.868 0.018 0.000 1.317 181 T HN 1.013 nan 8.240 nan 0.000 0.495 182 L N -0.644 120.731 121.223 0.253 0.000 3.002 182 L HA 0.867 5.208 4.340 0.001 0.000 0.267 182 L C -1.389 175.547 176.870 0.110 0.000 0.997 182 L CA -0.670 54.295 54.840 0.210 0.000 0.961 182 L CB 1.319 43.543 42.059 0.275 0.000 1.502 182 L HN 0.915 nan 8.230 nan 0.000 0.408 183 S N -0.056 115.680 115.700 0.060 0.000 2.557 183 S HA 0.876 5.346 4.470 0.001 0.000 0.291 183 S C -0.719 173.912 174.600 0.052 0.000 1.116 183 S CA -0.308 57.868 58.200 -0.040 0.000 0.992 183 S CB 1.504 64.531 63.200 -0.289 0.000 1.028 183 S HN 1.088 nan 8.310 nan 0.000 0.484 184 S N 1.523 117.321 115.700 0.164 0.000 2.600 184 S HA 0.913 5.383 4.470 0.001 0.000 0.300 184 S C -0.900 173.971 174.600 0.452 0.000 1.087 184 S CA -0.361 58.078 58.200 0.399 0.000 0.965 184 S CB 1.326 64.748 63.200 0.370 0.000 1.089 184 S HN 1.571 nan 8.310 nan 0.000 0.496 185 S N 1.732 117.741 115.700 0.515 0.000 2.543 185 S HA 0.632 5.102 4.470 0.001 0.000 0.273 185 S C -0.828 173.647 174.600 -0.208 0.000 1.152 185 S CA -0.638 57.707 58.200 0.242 0.000 0.910 185 S CB 0.871 64.130 63.200 0.098 0.000 1.105 185 S HN 0.820 nan 8.310 nan 0.000 0.465 186 V N 1.334 120.830 119.914 -0.696 0.000 3.438 186 V HA 0.939 5.059 4.120 0.001 0.000 0.298 186 V C -0.230 175.556 176.094 -0.513 0.000 1.148 186 V CA 0.258 62.053 62.300 -0.842 0.000 0.994 186 V CB 2.089 33.000 31.823 -1.520 0.000 1.236 186 V HN 1.470 nan 8.190 nan 0.000 0.455 187 T N 1.514 115.814 114.554 -0.423 0.000 3.888 187 T HA 0.324 4.674 4.350 0.001 0.000 0.274 187 T C -1.095 173.479 174.700 -0.210 0.000 0.639 187 T CA 0.123 62.047 62.100 -0.294 0.000 1.047 187 T CB -0.247 68.465 68.868 -0.259 0.000 1.111 187 T HN 1.299 nan 8.240 nan 0.000 0.497 188 V N 2.104 121.906 119.914 -0.187 0.000 3.093 188 V HA 0.970 5.091 4.120 0.001 0.000 0.320 188 V C -2.795 173.275 176.094 -0.041 0.000 1.093 188 V CA -2.930 59.310 62.300 -0.100 0.000 1.016 188 V CB 1.320 33.107 31.823 -0.060 0.000 1.096 188 V HN 0.509 nan 8.190 nan 0.000 0.452 189 P HA 0.374 nan 4.420 nan 0.000 0.287 189 P C 0.765 178.096 177.300 0.052 0.000 1.281 189 P CA -0.022 63.086 63.100 0.012 0.000 0.781 189 P CB 1.394 33.098 31.700 0.008 0.000 0.903 190 S N 2.330 118.067 115.700 0.061 0.000 2.472 190 S HA -0.302 4.168 4.470 0.001 0.000 0.292 190 S C 1.893 176.547 174.600 0.089 0.000 1.175 190 S CA 2.553 60.811 58.200 0.097 0.000 1.249 190 S CB -1.515 61.726 63.200 0.067 0.000 1.208 190 S HN 0.585 nan 8.310 nan 0.000 0.442 191 S N 1.079 116.810 115.700 0.052 0.000 2.402 191 S HA -0.152 4.319 4.470 0.001 0.000 0.233 191 S C 2.071 176.701 174.600 0.050 0.000 1.030 191 S CA 1.666 59.889 58.200 0.038 0.000 1.003 191 S CB -0.945 62.269 63.200 0.024 0.000 0.813 191 S HN 0.894 nan 8.310 nan 0.000 0.477 192 T N -2.973 111.624 114.554 0.072 0.000 3.155 192 T HA 0.013 4.364 4.350 0.001 0.000 0.264 192 T C -0.115 174.701 174.700 0.193 0.000 1.160 192 T CA 0.264 62.423 62.100 0.097 0.000 1.075 192 T CB -0.310 68.605 68.868 0.078 0.000 0.921 192 T HN 0.554 nan 8.240 nan 0.000 0.533 193 W N 1.508 122.806 121.300 -0.004 0.000 3.800 193 W HA 0.406 5.066 4.660 0.001 0.000 0.299 193 W C -2.741 173.780 176.519 0.003 0.000 1.231 193 W CA -1.860 55.487 57.345 0.002 0.000 1.232 193 W CB 1.652 31.110 29.460 -0.003 0.000 1.291 193 W HN -0.262 nan 8.180 nan 0.000 0.514 194 P HA 0.101 nan 4.420 nan 0.000 0.249 194 P C 0.740 177.791 177.300 -0.416 0.000 1.544 194 P CA 0.368 62.796 63.100 -1.119 0.000 0.932 194 P CB 0.772 31.578 31.700 -1.491 0.000 1.524 195 S N 0.482 116.063 115.700 -0.198 0.000 2.378 195 S HA -0.149 4.321 4.470 0.001 0.000 0.221 195 S C 0.878 175.437 174.600 -0.068 0.000 1.037 195 S CA 1.476 59.615 58.200 -0.101 0.000 1.069 195 S CB -0.282 62.895 63.200 -0.037 0.000 1.006 195 S HN 0.356 nan 8.310 nan 0.000 0.423 196 E N 0.484 120.684 120.200 0.000 0.000 2.250 196 E HA 0.416 4.766 4.350 0.001 0.000 0.265 196 E C 0.249 176.912 176.600 0.105 0.000 1.033 196 E CA -0.337 56.091 56.400 0.047 0.000 0.888 196 E CB 0.853 30.590 29.700 0.063 0.000 1.151 196 E HN 0.435 nan 8.360 nan 0.000 0.412 197 T N -2.492 112.134 114.554 0.121 0.000 2.881 197 T HA 0.510 4.860 4.350 0.001 0.000 0.278 197 T C 0.169 175.022 174.700 0.255 0.000 0.982 197 T CA -0.787 61.426 62.100 0.188 0.000 0.989 197 T CB 0.754 69.713 68.868 0.152 0.000 1.058 197 T HN 0.116 nan 8.240 nan 0.000 0.529 198 V N 1.061 121.175 119.914 0.334 0.000 2.864 198 V HA 0.213 4.333 4.120 0.001 0.000 0.378 198 V C 0.730 177.058 176.094 0.388 0.000 1.346 198 V CA -0.685 61.821 62.300 0.345 0.000 1.328 198 V CB -0.440 31.536 31.823 0.254 0.000 1.361 198 V HN 1.236 nan 8.190 nan 0.000 0.641 199 T N -0.275 114.441 114.554 0.270 0.000 2.906 199 T HA 0.250 4.600 4.350 0.001 0.000 0.320 199 T C 0.185 174.926 174.700 0.067 0.000 1.088 199 T CA -0.100 62.095 62.100 0.159 0.000 1.120 199 T CB 0.680 69.606 68.868 0.096 0.000 1.000 199 T HN 0.686 nan 8.240 nan 0.000 0.550 200 c N 2.376 120.879 118.600 -0.162 0.000 2.441 200 c HA 0.676 5.246 4.570 0.001 0.000 0.318 200 c C -0.447 173.409 174.090 -0.391 0.000 1.222 200 c CA -1.294 54.670 56.329 -0.607 0.000 1.474 200 c CB 0.370 42.193 42.510 -1.146 0.000 2.125 200 c HN 0.858 nan 8.230 nan 0.000 0.479 201 N N 2.364 120.836 118.700 -0.380 0.000 2.469 201 N HA 0.477 5.217 4.740 0.001 0.000 0.253 201 N C -0.149 175.218 175.510 -0.239 0.000 0.970 201 N CA -0.174 52.737 53.050 -0.232 0.000 0.940 201 N CB 2.072 40.472 38.487 -0.143 0.000 1.128 201 N HN 0.862 nan 8.380 nan 0.000 0.503 202 V N -0.492 119.298 119.914 -0.207 0.000 2.716 202 V HA 0.964 5.085 4.120 0.001 0.000 0.304 202 V C 0.097 176.111 176.094 -0.134 0.000 1.053 202 V CA -0.939 61.244 62.300 -0.195 0.000 0.984 202 V CB 1.343 33.048 31.823 -0.196 0.000 1.021 202 V HN 0.648 nan 8.190 nan 0.000 0.467 203 A N 2.393 125.140 122.820 -0.122 0.000 2.402 203 A HA 0.594 4.914 4.320 0.001 0.000 0.291 203 A C -0.867 176.695 177.584 -0.037 0.000 1.051 203 A CA -0.535 51.462 52.037 -0.065 0.000 0.716 203 A CB 0.702 19.667 19.000 -0.059 0.000 1.223 203 A HN 1.181 nan 8.150 nan 0.000 0.425 204 H N 3.951 122.952 119.070 -0.117 0.000 2.519 204 H HA 0.383 4.939 4.556 0.001 0.000 0.316 204 H C -2.138 173.141 175.328 -0.081 0.000 1.065 204 H CA -2.286 53.691 56.048 -0.118 0.000 1.264 204 H CB 1.867 31.577 29.762 -0.086 0.000 1.413 204 H HN 0.373 nan 8.280 nan 0.000 0.465 205 P HA 0.053 nan 4.420 nan 0.000 0.230 205 P C 0.835 178.015 177.300 -0.199 0.000 1.168 205 P CA 0.745 63.798 63.100 -0.078 0.000 0.793 205 P CB 0.482 32.162 31.700 -0.033 0.000 0.851 206 A N 0.439 123.015 122.820 -0.406 0.000 1.898 206 A HA -0.098 4.223 4.320 0.001 0.000 0.214 206 A C 2.132 179.467 177.584 -0.414 0.000 1.183 206 A CA 1.875 53.669 52.037 -0.404 0.000 0.622 206 A CB -1.415 17.311 19.000 -0.458 0.000 0.824 206 A HN 0.281 nan 8.150 nan 0.000 0.444 207 S N -1.531 113.792 115.700 -0.628 0.000 2.650 207 S HA 0.186 4.657 4.470 0.001 0.000 0.219 207 S C 0.882 175.406 174.600 -0.126 0.000 0.960 207 S CA 0.897 58.932 58.200 -0.275 0.000 0.925 207 S CB -0.283 62.823 63.200 -0.157 0.000 0.775 207 S HN 0.757 nan 8.310 nan 0.000 0.525 208 S N 0.270 115.897 115.700 -0.122 0.000 2.524 208 S HA -0.225 4.246 4.470 0.001 0.000 0.249 208 S C 0.822 175.400 174.600 -0.037 0.000 1.261 208 S CA 1.572 59.732 58.200 -0.066 0.000 1.551 208 S CB -2.638 60.530 63.200 -0.054 0.000 1.976 208 S HN 1.156 nan 8.310 nan 0.000 0.639 209 T N 0.760 115.301 114.554 -0.023 0.000 2.701 209 T HA 0.438 4.788 4.350 0.001 0.000 0.303 209 T C -0.263 174.447 174.700 0.016 0.000 1.030 209 T CA 0.766 62.873 62.100 0.011 0.000 1.010 209 T CB 1.166 70.055 68.868 0.034 0.000 1.007 209 T HN 0.565 nan 8.240 nan 0.000 0.532 210 K N 1.765 122.166 120.400 0.002 0.000 2.599 210 K HA 0.303 4.623 4.320 0.001 0.000 0.300 210 K C -1.101 175.482 176.600 -0.029 0.000 1.437 210 K CA -0.674 55.603 56.287 -0.016 0.000 0.989 210 K CB 0.618 33.107 32.500 -0.017 0.000 1.423 210 K HN 0.701 nan 8.250 nan 0.000 0.507 211 V N 0.933 120.823 119.914 -0.039 0.000 2.785 211 V HA 0.624 4.744 4.120 0.001 0.000 0.300 211 V C -0.965 175.090 176.094 -0.064 0.000 1.062 211 V CA 0.248 62.523 62.300 -0.042 0.000 1.029 211 V CB 1.515 33.316 31.823 -0.037 0.000 1.024 211 V HN 0.628 nan 8.190 nan 0.000 0.477 212 D N 3.816 124.186 120.400 -0.049 0.000 2.787 212 D HA 0.489 5.129 4.640 0.001 0.000 0.246 212 D C -1.009 175.270 176.300 -0.035 0.000 1.150 212 D CA -0.491 53.473 54.000 -0.061 0.000 0.864 212 D CB 2.007 42.782 40.800 -0.041 0.000 1.481 212 D HN 0.525 nan 8.370 nan 0.000 0.509 213 K N 1.661 122.035 120.400 -0.044 0.000 2.345 213 K HA 0.346 4.666 4.320 0.001 0.000 0.255 213 K C -0.007 176.615 176.600 0.037 0.000 0.934 213 K CA -0.624 55.664 56.287 0.003 0.000 0.801 213 K CB 3.398 35.904 32.500 0.011 0.000 1.137 213 K HN 0.371 nan 8.250 nan 0.000 0.424 214 K N 2.259 122.705 120.400 0.077 0.000 2.720 214 K HA 0.534 4.854 4.320 0.001 0.000 0.281 214 K C -0.504 176.197 176.600 0.168 0.000 1.019 214 K CA -0.549 55.813 56.287 0.126 0.000 1.088 214 K CB 0.719 33.289 32.500 0.117 0.000 1.449 214 K HN 0.479 nan 8.250 nan 0.000 0.542 215 I N 1.908 122.632 120.570 0.257 0.000 2.500 215 I HA 0.177 4.347 4.170 0.001 0.000 0.286 215 I C -0.541 175.800 176.117 0.373 0.000 1.063 215 I CA -1.100 60.388 61.300 0.314 0.000 1.062 215 I CB 1.910 40.126 38.000 0.360 0.000 1.223 215 I HN 0.294 nan 8.210 nan 0.000 0.435 216 V N 8.669 128.733 119.914 0.250 0.000 2.811 216 V HA 0.340 4.460 4.120 0.001 0.000 0.302 216 V C -1.800 174.443 176.094 0.248 0.000 1.063 216 V CA -1.181 61.231 62.300 0.187 0.000 1.088 216 V CB 1.306 33.192 31.823 0.105 0.000 0.982 216 V HN 0.589 nan 8.190 nan 0.000 0.485 217 P HA 0.269 nan 4.420 nan 0.000 0.281 217 P C -0.268 177.122 177.300 0.151 0.000 1.286 217 P CA -0.145 63.055 63.100 0.165 0.000 0.772 217 P CB 0.399 32.093 31.700 -0.010 0.000 0.862 218 R N 0.000 120.617 120.500 0.194 0.000 2.786 218 R HA 0.000 4.340 4.340 0.001 0.000 0.208 218 R CA 0.000 56.168 56.100 0.114 0.000 0.921 218 R CB 0.000 30.357 30.300 0.095 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535