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 3pzj_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPPIAPSTPL LAGWRSAGKA PEAAIRGEAV SLQPLDAPRH GAALFRLFAG DATA SEQUENCE DDSHWEHLPY GPFEDEDAFI TWLALTVAQS DTALYVVCAK DSDQALGFLG DATA SEQUENCE YRQXVQAHGA IEIGHVNFSP ALRRTRLATE AVFLLLKTAF ELGYRRCEWR DATA SEQUENCE CDSRNAASAA AARRFGFQFE GTLRQAXVVK RRNRDTHVFS XLDGEWDA 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.596 174.600 -0.007 0.000 1.055 7 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 7 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 8 P HA 0.449 nan 4.420 nan 0.000 0.270 8 P C -2.667 174.626 177.300 -0.011 0.000 1.223 8 P CA -0.674 62.419 63.100 -0.012 0.000 0.785 8 P CB -1.183 30.507 31.700 -0.017 0.000 0.923 9 P HA 0.099 nan 4.420 nan 0.000 0.265 9 P C -0.408 176.886 177.300 -0.011 0.000 1.187 9 P CA 0.127 63.220 63.100 -0.010 0.000 0.766 9 P CB 0.109 31.803 31.700 -0.010 0.000 0.820 10 I N 1.904 122.469 120.570 -0.010 0.000 2.325 10 I HA 0.321 4.309 4.170 -0.304 0.000 0.291 10 I C 0.693 176.804 176.117 -0.010 0.000 1.019 10 I CA -0.248 61.046 61.300 -0.010 0.000 1.302 10 I CB 0.429 38.424 38.000 -0.008 0.000 1.401 10 I HN 0.296 nan 8.210 nan 0.000 0.485 11 A N 8.640 131.453 122.820 -0.012 0.000 2.363 11 A HA 0.707 4.845 4.320 -0.304 0.000 0.270 11 A C -1.796 175.781 177.584 -0.011 0.000 1.121 11 A CA -0.952 51.078 52.037 -0.013 0.000 0.800 11 A CB -0.468 18.523 19.000 -0.016 0.000 1.052 11 A HN 0.625 nan 8.150 nan 0.000 0.493 12 P HA 0.207 nan 4.420 nan 0.000 0.277 12 P C 0.211 177.505 177.300 -0.010 0.000 1.276 12 P CA -0.431 62.665 63.100 -0.008 0.000 0.788 12 P CB 0.475 32.172 31.700 -0.006 0.000 1.114 13 S N -0.767 114.928 115.700 -0.008 0.000 2.560 13 S HA 0.324 4.612 4.470 -0.304 0.000 0.284 13 S C 0.092 174.687 174.600 -0.008 0.000 1.327 13 S CA 0.014 58.209 58.200 -0.008 0.000 1.055 13 S CB -0.621 62.576 63.200 -0.006 0.000 0.868 13 S HN 0.693 nan 8.310 nan 0.000 0.506 14 T N 2.604 117.152 114.554 -0.011 0.000 2.906 14 T HA 0.712 4.880 4.350 -0.304 0.000 0.295 14 T C -2.731 171.964 174.700 -0.007 0.000 1.075 14 T CA -1.497 60.597 62.100 -0.009 0.000 1.005 14 T CB 0.876 69.736 68.868 -0.014 0.000 1.136 14 T HN 0.549 nan 8.240 nan 0.000 0.498 15 P HA 0.316 nan 4.420 nan 0.000 0.271 15 P C -0.409 176.891 177.300 0.000 0.000 1.233 15 P CA -0.674 62.427 63.100 0.002 0.000 0.789 15 P CB 0.365 32.069 31.700 0.006 0.000 0.951 16 L N 0.388 121.616 121.223 0.007 0.000 2.506 16 L HA -0.033 4.124 4.340 -0.304 0.000 0.281 16 L C 0.728 177.611 176.870 0.022 0.000 1.228 16 L CA 0.595 55.443 54.840 0.013 0.000 0.850 16 L CB -0.381 41.694 42.059 0.026 0.000 1.110 16 L HN 0.239 nan 8.230 nan 0.000 0.496 17 L N 3.551 124.789 121.223 0.026 0.000 2.319 17 L HA 0.388 4.545 4.340 -0.304 0.000 0.280 17 L C 0.451 177.389 176.870 0.112 0.000 1.099 17 L CA -0.393 54.481 54.840 0.057 0.000 0.828 17 L CB 0.702 42.782 42.059 0.035 0.000 1.150 17 L HN 0.735 nan 8.230 nan 0.000 0.442 18 A N 2.578 125.458 122.820 0.100 0.000 2.366 18 A HA 0.519 4.657 4.320 -0.304 0.000 0.272 18 A C 1.092 178.745 177.584 0.115 0.000 1.135 18 A CA 0.300 52.392 52.037 0.091 0.000 0.804 18 A CB 0.352 19.389 19.000 0.061 0.000 1.064 18 A HN 1.065 nan 8.150 nan 0.000 0.499 19 G N 1.218 110.076 108.800 0.096 0.000 2.249 19 G HA2 -0.239 3.539 3.960 -0.304 0.000 0.273 19 G HA3 -0.239 3.539 3.960 -0.304 0.000 0.273 19 G C 0.231 175.181 174.900 0.084 0.000 1.036 19 G CA 0.340 45.477 45.100 0.062 0.000 0.824 19 G HN 1.207 nan 8.290 nan 0.000 0.504 20 W N 1.452 122.745 121.300 -0.012 0.000 2.251 20 W HA 0.525 4.991 4.660 -0.324 0.000 0.327 20 W C 0.503 177.000 176.519 -0.036 0.000 1.361 20 W CA 0.152 57.484 57.345 -0.022 0.000 1.234 20 W CB 0.416 29.866 29.460 -0.015 0.000 1.212 20 W HN 0.617 nan 8.180 nan 0.000 0.557 21 R N 3.137 122.770 120.500 -1.445 0.000 2.781 21 R HA 0.478 4.635 4.340 -0.304 0.000 0.269 21 R C -0.843 174.478 176.300 -1.632 0.000 1.025 21 R CA -0.998 54.337 56.100 -1.275 0.000 0.914 21 R CB 0.807 30.742 30.300 -0.608 0.000 1.236 21 R HN 0.286 nan 8.270 nan 0.000 0.465 22 S N 0.468 115.655 115.700 -0.854 0.000 2.558 22 S HA 0.254 4.542 4.470 -0.304 0.000 0.288 22 S C 0.343 174.601 174.600 -0.570 0.000 1.318 22 S CA 0.084 57.939 58.200 -0.575 0.000 1.056 22 S CB 0.773 63.801 63.200 -0.287 0.000 0.853 22 S HN 0.648 nan 8.310 nan 0.000 0.505 23 A N 2.587 125.092 122.820 -0.526 0.000 2.366 23 A HA 0.603 4.740 4.320 -0.304 0.000 0.249 23 A C 0.925 178.288 177.584 -0.368 0.000 1.084 23 A CA -0.077 51.594 52.037 -0.609 0.000 0.794 23 A CB -0.244 17.950 19.000 -1.344 0.000 1.034 23 A HN 0.902 nan 8.150 nan 0.000 0.491 24 G N -0.732 107.925 108.800 -0.237 0.000 2.599 24 G HA2 0.570 4.348 3.960 -0.304 0.000 0.264 24 G HA3 0.570 4.348 3.960 -0.304 0.000 0.264 24 G C 0.321 175.252 174.900 0.051 0.000 1.200 24 G CA 0.156 45.215 45.100 -0.069 0.000 0.896 24 G HN 1.177 nan 8.290 nan 0.000 0.536 25 K N -0.786 119.639 120.400 0.040 0.000 2.138 25 K HA 0.733 4.871 4.320 -0.304 0.000 0.251 25 K C 0.628 177.278 176.600 0.083 0.000 1.015 25 K CA 0.049 56.374 56.287 0.063 0.000 0.917 25 K CB 0.277 32.799 32.500 0.038 0.000 1.021 25 K HN 1.565 nan 8.250 nan 0.000 0.485 26 A N 2.231 125.110 122.820 0.098 0.000 2.425 26 A HA 0.531 4.669 4.320 -0.304 0.000 0.249 26 A C -1.943 175.770 177.584 0.214 0.000 1.084 26 A CA -1.073 51.077 52.037 0.187 0.000 0.781 26 A CB -0.528 18.656 19.000 0.306 0.000 1.019 26 A HN 0.679 nan 8.150 nan 0.000 0.490 27 P HA 0.365 nan 4.420 nan 0.000 0.268 27 P C 0.519 177.964 177.300 0.242 0.000 1.205 27 P CA 0.610 63.837 63.100 0.212 0.000 0.771 27 P CB 0.571 32.386 31.700 0.191 0.000 0.858 28 E N 0.539 120.825 120.200 0.143 0.000 2.472 28 E HA 0.400 4.568 4.350 -0.304 0.000 0.196 28 E C 0.814 177.477 176.600 0.104 0.000 1.033 28 E CA 0.431 56.890 56.400 0.098 0.000 0.886 28 E CB 0.288 30.020 29.700 0.053 0.000 0.944 28 E HN 0.711 nan 8.360 nan 0.000 0.492 29 A N -0.247 122.649 122.820 0.126 0.000 2.313 29 A HA 0.867 5.005 4.320 -0.304 0.000 0.323 29 A C 0.595 178.270 177.584 0.150 0.000 1.133 29 A CA -0.175 51.929 52.037 0.112 0.000 0.847 29 A CB 1.040 20.087 19.000 0.078 0.000 1.308 29 A HN 0.975 nan 8.150 nan 0.000 0.475 30 A N 0.050 122.946 122.820 0.127 0.000 2.498 30 A HA 0.492 4.630 4.320 -0.304 0.000 0.239 30 A C -0.183 177.451 177.584 0.082 0.000 1.068 30 A CA 0.134 52.247 52.037 0.127 0.000 0.766 30 A CB -0.453 18.608 19.000 0.102 0.000 1.003 30 A HN 0.642 nan 8.150 nan 0.000 0.497 31 I N 1.909 122.505 120.570 0.042 0.000 2.307 31 I HA 0.460 4.448 4.170 -0.304 0.000 0.289 31 I C 0.984 177.112 176.117 0.018 0.000 1.021 31 I CA -0.038 61.259 61.300 -0.004 0.000 1.224 31 I CB 0.984 38.918 38.000 -0.110 0.000 1.376 31 I HN 0.801 nan 8.210 nan 0.000 0.470 32 R N 4.617 125.140 120.500 0.038 0.000 2.294 32 R HA 0.817 4.975 4.340 -0.304 0.000 0.319 32 R C 0.061 176.398 176.300 0.061 0.000 0.984 32 R CA -0.174 55.954 56.100 0.047 0.000 0.861 32 R CB 1.020 31.348 30.300 0.047 0.000 1.104 32 R HN 0.826 nan 8.270 nan 0.000 0.451 33 G N -0.774 108.064 108.800 0.063 0.000 2.971 33 G HA2 0.498 4.276 3.960 -0.304 0.000 0.235 33 G HA3 0.498 4.276 3.960 -0.304 0.000 0.235 33 G C 0.967 175.901 174.900 0.056 0.000 1.351 33 G CA 0.618 45.767 45.100 0.081 0.000 1.039 33 G HN 0.869 nan 8.290 nan 0.000 0.563 34 E N -1.356 118.872 120.200 0.046 0.000 2.051 34 E HA 0.279 4.447 4.350 -0.304 0.000 0.189 34 E C 2.093 178.702 176.600 0.015 0.000 0.979 34 E CA 1.928 58.342 56.400 0.024 0.000 0.803 34 E CB -0.387 29.318 29.700 0.009 0.000 0.761 34 E HN 1.027 nan 8.360 nan 0.000 0.451 35 A N -0.949 121.877 122.820 0.009 0.000 2.358 35 A HA 0.561 4.699 4.320 -0.304 0.000 0.223 35 A C 0.595 178.181 177.584 0.003 0.000 1.218 35 A CA 0.406 52.444 52.037 0.001 0.000 0.942 35 A CB 0.813 19.808 19.000 -0.009 0.000 1.005 35 A HN 0.322 nan 8.150 nan 0.000 0.514 36 V N 0.196 120.117 119.914 0.012 0.000 2.962 36 V HA 0.658 4.595 4.120 -0.304 0.000 0.313 36 V C -0.395 175.714 176.094 0.024 0.000 1.099 36 V CA -0.097 62.209 62.300 0.010 0.000 0.971 36 V CB 2.120 33.944 31.823 0.002 0.000 1.028 36 V HN 0.429 nan 8.190 nan 0.000 0.430 37 S N 3.691 119.406 115.700 0.025 0.000 2.526 37 S HA 0.768 5.056 4.470 -0.304 0.000 0.293 37 S C -1.592 173.032 174.600 0.041 0.000 1.092 37 S CA -0.626 57.596 58.200 0.036 0.000 0.980 37 S CB 1.632 64.859 63.200 0.045 0.000 1.048 37 S HN 0.386 nan 8.310 nan 0.000 0.483 38 L N 3.940 125.187 121.223 0.039 0.000 2.276 38 L HA 0.510 4.667 4.340 -0.304 0.000 0.286 38 L C -0.021 176.955 176.870 0.177 0.000 1.024 38 L CA 0.034 54.917 54.840 0.072 0.000 0.826 38 L CB 1.166 43.182 42.059 -0.071 0.000 1.211 38 L HN 0.742 nan 8.230 nan 0.000 0.422 39 Q N 4.840 124.754 119.800 0.189 0.000 2.241 39 Q HA 0.427 4.585 4.340 -0.304 0.000 0.254 39 Q C -2.254 173.876 176.000 0.217 0.000 0.917 39 Q CA -2.094 53.827 55.803 0.197 0.000 0.919 39 Q CB 1.466 30.287 28.738 0.139 0.000 1.237 39 Q HN 0.299 nan 8.270 nan 0.000 0.434 40 P HA -0.038 nan 4.420 nan 0.000 0.262 40 P C -0.294 176.987 177.300 -0.032 0.000 1.182 40 P CA 0.123 63.181 63.100 -0.069 0.000 0.761 40 P CB 0.335 32.022 31.700 -0.022 0.000 0.795 41 L N 3.499 124.626 121.223 -0.161 0.000 2.397 41 L HA 0.258 4.416 4.340 -0.304 0.000 0.271 41 L C 0.368 177.266 176.870 0.046 0.000 1.148 41 L CA 0.135 54.962 54.840 -0.021 0.000 0.825 41 L CB 0.477 42.444 42.059 -0.154 0.000 1.117 41 L HN 0.254 nan 8.230 nan 0.000 0.456 42 D N 3.830 124.369 120.400 0.232 0.000 2.458 42 D HA 0.308 4.766 4.640 -0.304 0.000 0.258 42 D C 0.727 176.999 176.300 -0.047 0.000 1.134 42 D CA 0.142 54.140 54.000 -0.003 0.000 0.915 42 D CB 1.646 42.379 40.800 -0.112 0.000 1.028 42 D HN 0.672 nan 8.370 nan 0.000 0.508 43 A N 4.824 127.577 122.820 -0.111 0.000 1.884 43 A HA -0.130 4.008 4.320 -0.304 0.000 0.219 43 A C -0.614 176.894 177.584 -0.127 0.000 1.197 43 A CA 1.407 53.342 52.037 -0.170 0.000 0.637 43 A CB -1.224 17.618 19.000 -0.263 0.000 0.827 43 A HN 0.486 nan 8.150 nan 0.000 0.450 44 P HA -0.055 nan 4.420 nan 0.000 0.225 44 P C 1.520 178.775 177.300 -0.075 0.000 1.156 44 P CA 1.226 64.270 63.100 -0.093 0.000 0.787 44 P CB -0.058 31.587 31.700 -0.092 0.000 0.802 45 R N -0.843 119.592 120.500 -0.109 0.000 2.057 45 R HA -0.047 4.111 4.340 -0.304 0.000 0.224 45 R C 2.153 178.386 176.300 -0.112 0.000 1.136 45 R CA 1.004 57.014 56.100 -0.151 0.000 0.968 45 R CB -0.559 29.576 30.300 -0.276 0.000 0.863 45 R HN 0.129 nan 8.270 nan 0.000 0.433 46 H N -0.355 118.712 119.070 -0.004 0.000 2.535 46 H HA 0.105 4.479 4.556 -0.303 0.000 0.273 46 H C 1.817 177.194 175.328 0.081 0.000 0.983 46 H CA 0.963 57.029 56.048 0.031 0.000 1.238 46 H CB -0.004 29.766 29.762 0.014 0.000 1.412 46 H HN 0.491 nan 8.280 nan 0.000 0.562 47 G N 1.028 109.931 108.800 0.172 0.000 2.553 47 G HA2 -0.338 3.440 3.960 -0.304 0.000 0.218 47 G HA3 -0.338 3.440 3.960 -0.304 0.000 0.218 47 G C 1.970 177.068 174.900 0.331 0.000 1.195 47 G CA 1.608 46.838 45.100 0.215 0.000 0.779 47 G HN 0.491 nan 8.290 nan 0.000 0.577 48 A N 0.870 123.815 122.820 0.208 0.000 1.933 48 A HA 0.305 4.443 4.320 -0.304 0.000 0.218 48 A C 2.820 180.546 177.584 0.237 0.000 1.175 48 A CA 2.278 54.447 52.037 0.220 0.000 0.628 48 A CB -0.725 18.351 19.000 0.126 0.000 0.814 48 A HN 0.902 nan 8.150 nan 0.000 0.444 49 A N -0.264 122.669 122.820 0.187 0.000 1.902 49 A HA -0.020 4.118 4.320 -0.304 0.000 0.217 49 A C 2.161 179.826 177.584 0.135 0.000 1.181 49 A CA 1.473 53.594 52.037 0.140 0.000 0.623 49 A CB -0.558 18.522 19.000 0.134 0.000 0.818 49 A HN 0.462 nan 8.150 nan 0.000 0.443 50 L N -2.060 119.302 121.223 0.233 0.000 2.093 50 L HA -0.114 4.043 4.340 -0.304 0.000 0.208 50 L C 2.445 179.387 176.870 0.120 0.000 1.085 50 L CA 1.301 56.301 54.840 0.266 0.000 0.755 50 L CB -0.520 41.830 42.059 0.484 0.000 0.904 50 L HN 0.495 nan 8.230 nan 0.000 0.435 51 F N 1.223 121.115 119.950 -0.096 0.000 2.091 51 F HA -0.260 4.084 4.527 -0.306 0.000 0.299 51 F C 2.680 178.432 175.800 -0.079 0.000 1.103 51 F CA 1.642 59.464 58.000 -0.295 0.000 1.228 51 F CB -0.294 38.653 39.000 -0.088 0.000 0.984 51 F HN -0.121 nan 8.300 nan 0.000 0.477 52 R N -0.283 120.132 120.500 -0.141 0.000 2.105 52 R HA -0.175 3.983 4.340 -0.304 0.000 0.239 52 R C 2.138 178.257 176.300 -0.302 0.000 1.135 52 R CA 1.418 57.383 56.100 -0.224 0.000 0.967 52 R CB -0.815 29.453 30.300 -0.053 0.000 0.861 52 R HN 0.315 nan 8.270 nan 0.000 0.442 53 L N -0.337 120.672 121.223 -0.357 0.000 2.127 53 L HA -0.142 4.016 4.340 -0.304 0.000 0.211 53 L C 1.282 177.646 176.870 -0.843 0.000 1.089 53 L CA 1.820 56.287 54.840 -0.621 0.000 0.757 53 L CB -0.083 41.480 42.059 -0.826 0.000 0.899 53 L HN 0.059 nan 8.230 nan 0.000 0.434 54 F N -2.446 117.358 119.950 -0.243 0.000 2.724 54 F HA 0.348 4.693 4.527 -0.303 0.000 0.306 54 F C 2.146 177.853 175.800 -0.155 0.000 1.100 54 F CA 0.311 58.162 58.000 -0.248 0.000 1.255 54 F CB -1.048 37.792 39.000 -0.268 0.000 1.072 54 F HN -0.030 nan 8.300 nan 0.000 0.589 55 A N 0.929 123.620 122.820 -0.214 0.000 1.997 55 A HA -0.184 3.954 4.320 -0.304 0.000 0.221 55 A C 2.534 180.070 177.584 -0.080 0.000 1.172 55 A CA 2.206 54.057 52.037 -0.308 0.000 0.645 55 A CB -1.468 17.195 19.000 -0.562 0.000 0.813 55 A HN 0.417 nan 8.150 nan 0.000 0.454 56 G N -1.056 107.699 108.800 -0.075 0.000 2.414 56 G HA2 -0.062 3.716 3.960 -0.304 0.000 0.215 56 G HA3 -0.062 3.716 3.960 -0.304 0.000 0.215 56 G C 0.486 175.396 174.900 0.016 0.000 1.188 56 G CA 1.063 46.143 45.100 -0.032 0.000 0.783 56 G HN 0.524 nan 8.290 nan 0.000 0.537 57 D N -0.207 120.213 120.400 0.033 0.000 2.464 57 D HA 0.279 4.737 4.640 -0.304 0.000 0.243 57 D C 0.139 176.496 176.300 0.096 0.000 1.104 57 D CA -0.661 53.369 54.000 0.049 0.000 0.883 57 D CB 0.911 41.725 40.800 0.024 0.000 1.050 57 D HN -0.119 nan 8.370 nan 0.000 0.524 58 D N 1.043 121.528 120.400 0.141 0.000 2.311 58 D HA -0.162 4.296 4.640 -0.304 0.000 0.212 58 D C 1.903 178.301 176.300 0.163 0.000 0.972 58 D CA 0.820 54.968 54.000 0.248 0.000 0.887 58 D CB 0.081 40.993 40.800 0.187 0.000 0.915 58 D HN 0.491 nan 8.370 nan 0.000 0.497 59 S N -0.536 115.190 115.700 0.044 0.000 2.469 59 S HA -0.239 4.049 4.470 -0.304 0.000 0.238 59 S C 1.865 176.389 174.600 -0.126 0.000 0.998 59 S CA 1.024 59.202 58.200 -0.036 0.000 0.957 59 S CB -0.479 62.700 63.200 -0.035 0.000 0.764 59 S HN 0.357 nan 8.310 nan 0.000 0.514 60 H N 0.730 119.632 119.070 -0.280 0.000 2.394 60 H HA -0.138 4.235 4.556 -0.306 0.000 0.297 60 H C 1.058 176.036 175.328 -0.585 0.000 1.113 60 H CA 2.215 57.947 56.048 -0.527 0.000 1.277 60 H CB -0.468 28.785 29.762 -0.849 0.000 1.370 60 H HN 0.696 nan 8.280 nan 0.000 0.506 61 W N 0.520 121.685 121.300 -0.225 0.000 3.290 61 W HA 0.175 4.650 4.660 -0.309 0.000 0.287 61 W C 2.178 178.491 176.519 -0.343 0.000 1.288 61 W CA 0.152 57.308 57.345 -0.314 0.000 1.725 61 W CB 0.117 29.447 29.460 -0.216 0.000 1.103 61 W HN 0.320 nan 8.180 nan 0.000 0.670 62 E N 0.612 120.673 120.200 -0.231 0.000 2.097 62 E HA -0.245 3.923 4.350 -0.304 0.000 0.196 62 E C 1.192 177.530 176.600 -0.437 0.000 1.000 62 E CA 1.426 57.607 56.400 -0.365 0.000 0.804 62 E CB -0.121 29.232 29.700 -0.578 0.000 0.740 62 E HN 0.348 nan 8.360 nan 0.000 0.454 63 H N -0.951 118.031 119.070 -0.145 0.000 2.505 63 H HA 0.190 4.563 4.556 -0.305 0.000 0.286 63 H C -0.453 174.766 175.328 -0.181 0.000 1.072 63 H CA -0.217 55.748 56.048 -0.138 0.000 1.141 63 H CB 0.368 30.058 29.762 -0.120 0.000 1.550 63 H HN 0.072 nan 8.280 nan 0.000 0.547 64 L N 1.837 122.956 121.223 -0.173 0.000 2.334 64 L HA 0.315 4.473 4.340 -0.304 0.000 0.270 64 L C -1.485 175.176 176.870 -0.348 0.000 1.018 64 L CA -2.579 52.056 54.840 -0.341 0.000 0.811 64 L CB 1.607 43.326 42.059 -0.565 0.000 1.271 64 L HN -0.124 nan 8.230 nan 0.000 0.443 65 P HA 0.093 nan 4.420 nan 0.000 0.255 65 P C -1.313 175.966 177.300 -0.034 0.000 1.301 65 P CA 0.494 63.533 63.100 -0.102 0.000 0.817 65 P CB -0.169 31.580 31.700 0.082 0.000 1.259 66 Y N -3.912 116.340 120.300 -0.079 0.000 2.689 66 Y HA 0.682 5.049 4.550 -0.306 0.000 0.333 66 Y C 0.469 176.005 175.900 -0.608 0.000 1.190 66 Y CA -1.377 56.512 58.100 -0.351 0.000 1.063 66 Y CB 0.285 38.468 38.460 -0.462 0.000 1.294 66 Y HN 0.081 nan 8.280 nan 0.000 0.466 67 G N 0.652 108.751 108.800 -1.168 0.000 2.787 67 G HA2 -0.008 3.770 3.960 -0.304 0.000 0.685 67 G HA3 -0.008 3.770 3.960 -0.304 0.000 0.685 67 G C -3.073 171.257 174.900 -0.949 0.000 1.437 67 G CA -0.763 43.220 45.100 -1.862 0.000 0.872 67 G HN 0.652 nan 8.290 nan 0.000 0.566 68 P HA 0.574 nan 4.420 nan 0.000 0.274 68 P C -0.482 176.261 177.300 -0.928 0.000 1.256 68 P CA -0.265 62.204 63.100 -1.052 0.000 0.795 68 P CB 0.343 31.912 31.700 -0.219 0.000 1.038 69 F N -0.279 119.511 119.950 -0.268 0.000 2.436 69 F HA 0.218 4.562 4.527 -0.306 0.000 0.340 69 F C 1.923 177.797 175.800 0.124 0.000 1.113 69 F CA -0.366 57.619 58.000 -0.025 0.000 1.022 69 F CB 1.118 40.195 39.000 0.128 0.000 1.128 69 F HN 0.422 nan 8.300 nan 0.000 0.466 70 E N 0.536 120.858 120.200 0.202 0.000 2.268 70 E HA -0.068 4.100 4.350 -0.304 0.000 0.195 70 E C -0.645 176.067 176.600 0.186 0.000 0.995 70 E CA 1.092 57.583 56.400 0.151 0.000 0.836 70 E CB -0.106 29.640 29.700 0.078 0.000 0.763 70 E HN 0.731 nan 8.360 nan 0.000 0.491 71 D N -1.717 118.764 120.400 0.135 0.000 2.725 71 D HA 0.034 4.492 4.640 -0.304 0.000 0.292 71 D C 0.154 176.089 176.300 -0.607 0.000 1.288 71 D CA -0.643 53.297 54.000 -0.100 0.000 0.784 71 D CB 0.386 41.154 40.800 -0.053 0.000 1.308 71 D HN -0.119 nan 8.370 nan 0.000 0.429 72 E N -0.669 118.933 120.200 -0.997 0.000 2.070 72 E HA -0.242 3.926 4.350 -0.304 0.000 0.197 72 E C 0.630 177.032 176.600 -0.330 0.000 1.004 72 E CA 1.957 57.817 56.400 -0.899 0.000 0.805 72 E CB -0.011 29.412 29.700 -0.462 0.000 0.744 72 E HN 0.421 nan 8.360 nan 0.000 0.451 73 D N -0.366 119.914 120.400 -0.199 0.000 2.144 73 D HA -0.144 4.314 4.640 -0.304 0.000 0.199 73 D C 1.700 177.967 176.300 -0.055 0.000 0.984 73 D CA 1.237 55.177 54.000 -0.099 0.000 0.834 73 D CB -0.296 40.466 40.800 -0.063 0.000 0.955 73 D HN 0.270 nan 8.370 nan 0.000 0.465 74 A N 0.013 122.825 122.820 -0.013 0.000 1.930 74 A HA -0.136 4.002 4.320 -0.304 0.000 0.217 74 A C 2.033 179.694 177.584 0.127 0.000 1.175 74 A CA 0.825 52.930 52.037 0.114 0.000 0.627 74 A CB -0.825 18.303 19.000 0.213 0.000 0.815 74 A HN 0.267 nan 8.150 nan 0.000 0.443 75 F N 0.379 120.216 119.950 -0.188 0.000 2.206 75 F HA -0.005 4.341 4.527 -0.303 0.000 0.298 75 F C 1.864 177.524 175.800 -0.233 0.000 1.090 75 F CA 1.166 58.864 58.000 -0.503 0.000 1.323 75 F CB -0.139 38.576 39.000 -0.477 0.000 1.028 75 F HN 0.154 nan 8.300 nan 0.000 0.492 76 I N -0.458 119.957 120.570 -0.259 0.000 2.315 76 I HA -0.283 3.704 4.170 -0.304 0.000 0.248 76 I C 2.176 178.131 176.117 -0.269 0.000 1.117 76 I CA 1.573 62.699 61.300 -0.290 0.000 1.404 76 I CB -0.735 37.180 38.000 -0.142 0.000 1.071 76 I HN 0.122 nan 8.210 nan 0.000 0.419 77 T N -0.209 114.251 114.554 -0.158 0.000 2.708 77 T HA -0.260 3.908 4.350 -0.304 0.000 0.266 77 T C 1.403 176.027 174.700 -0.127 0.000 1.037 77 T CA 1.632 63.668 62.100 -0.106 0.000 1.146 77 T CB -0.477 68.378 68.868 -0.021 0.000 0.865 77 T HN 0.534 nan 8.240 nan 0.000 0.435 78 W N 1.662 122.807 121.300 -0.258 0.000 2.318 78 W HA -0.102 4.379 4.660 -0.298 0.000 0.313 78 W C 1.820 178.092 176.519 -0.412 0.000 1.221 78 W CA 0.983 58.173 57.345 -0.258 0.000 1.266 78 W CB -0.645 28.737 29.460 -0.129 0.000 1.150 78 W HN 0.167 nan 8.180 nan 0.000 0.496 79 L N 0.227 121.005 121.223 -0.742 0.000 2.017 79 L HA -0.208 3.950 4.340 -0.304 0.000 0.208 79 L C 2.763 179.203 176.870 -0.718 0.000 1.073 79 L CA 1.621 55.885 54.840 -0.960 0.000 0.745 79 L CB -1.327 40.252 42.059 -0.799 0.000 0.894 79 L HN 0.124 nan 8.230 nan 0.000 0.432 80 A N 0.060 122.589 122.820 -0.485 0.000 1.883 80 A HA -0.202 3.935 4.320 -0.304 0.000 0.217 80 A C 2.177 179.559 177.584 -0.337 0.000 1.186 80 A CA 1.583 53.413 52.037 -0.345 0.000 0.624 80 A CB -0.818 18.037 19.000 -0.242 0.000 0.822 80 A HN 0.392 nan 8.150 nan 0.000 0.444 81 L N -0.748 120.272 121.223 -0.339 0.000 2.141 81 L HA -0.144 4.014 4.340 -0.304 0.000 0.209 81 L C 2.722 179.371 176.870 -0.368 0.000 1.094 81 L CA 1.588 56.257 54.840 -0.284 0.000 0.763 81 L CB -0.906 41.030 42.059 -0.205 0.000 0.908 81 L HN 0.359 nan 8.230 nan 0.000 0.437 82 T N -0.607 113.574 114.554 -0.620 0.000 2.737 82 T HA -0.129 4.038 4.350 -0.304 0.000 0.265 82 T C 1.957 176.400 174.700 -0.428 0.000 1.038 82 T CA 1.235 62.952 62.100 -0.639 0.000 1.144 82 T CB -0.160 68.000 68.868 -1.181 0.000 0.866 82 T HN 0.058 nan 8.240 nan 0.000 0.434 83 V N 1.661 121.312 119.914 -0.439 0.000 2.809 83 V HA -0.038 3.900 4.120 -0.304 0.000 0.256 83 V C 2.764 178.733 176.094 -0.210 0.000 1.080 83 V CA 1.168 63.287 62.300 -0.303 0.000 1.102 83 V CB -1.072 30.562 31.823 -0.314 0.000 0.705 83 V HN 0.505 nan 8.190 nan 0.000 0.475 84 A N -0.743 121.952 122.820 -0.208 0.000 2.019 84 A HA -0.170 3.968 4.320 -0.304 0.000 0.219 84 A C 1.330 178.849 177.584 -0.108 0.000 1.164 84 A CA 0.731 52.681 52.037 -0.144 0.000 0.644 84 A CB -0.383 18.536 19.000 -0.135 0.000 0.805 84 A HN 0.644 nan 8.150 nan 0.000 0.449 85 Q N 0.506 120.239 119.800 -0.112 0.000 2.330 85 Q HA 0.173 4.331 4.340 -0.304 0.000 0.279 85 Q C 1.311 177.283 176.000 -0.046 0.000 1.024 85 Q CA 0.212 55.975 55.803 -0.066 0.000 0.900 85 Q CB 0.605 29.312 28.738 -0.052 0.000 1.221 85 Q HN 0.614 nan 8.270 nan 0.000 0.396 86 S N 1.114 116.798 115.700 -0.026 0.000 2.447 86 S HA -0.141 4.146 4.470 -0.304 0.000 0.233 86 S C 0.874 175.477 174.600 0.004 0.000 1.006 86 S CA 1.227 59.419 58.200 -0.014 0.000 0.957 86 S CB -0.001 63.196 63.200 -0.005 0.000 0.773 86 S HN 0.802 nan 8.310 nan 0.000 0.507 87 D N 0.410 120.817 120.400 0.013 0.000 2.342 87 D HA 0.138 4.596 4.640 -0.304 0.000 0.221 87 D C -0.248 176.080 176.300 0.046 0.000 1.101 87 D CA -0.051 53.969 54.000 0.034 0.000 0.837 87 D CB -0.221 40.604 40.800 0.042 0.000 0.938 87 D HN 0.208 nan 8.370 nan 0.000 0.508 88 T N 0.257 114.828 114.554 0.029 0.000 2.841 88 T HA 0.739 4.907 4.350 -0.304 0.000 0.283 88 T C -0.934 173.774 174.700 0.013 0.000 1.000 88 T CA -0.675 61.452 62.100 0.046 0.000 0.977 88 T CB 1.870 70.746 68.868 0.014 0.000 0.979 88 T HN 0.234 nan 8.240 nan 0.000 0.446 89 A N 3.443 126.302 122.820 0.065 0.000 2.398 89 A HA 0.842 4.980 4.320 -0.304 0.000 0.301 89 A C -1.222 176.307 177.584 -0.093 0.000 1.041 89 A CA -0.637 51.381 52.037 -0.032 0.000 0.711 89 A CB 0.940 19.994 19.000 0.090 0.000 1.240 89 A HN 0.777 nan 8.150 nan 0.000 0.420 90 L N 1.338 122.384 121.223 -0.295 0.000 2.319 90 L HA 0.717 4.875 4.340 -0.304 0.000 0.267 90 L C -1.241 175.336 176.870 -0.489 0.000 1.011 90 L CA -0.810 53.911 54.840 -0.197 0.000 0.818 90 L CB 2.007 43.997 42.059 -0.116 0.000 1.316 90 L HN 0.779 nan 8.230 nan 0.000 0.432 91 Y N -0.160 120.165 120.300 0.042 0.000 2.524 91 Y HA 0.506 4.854 4.550 -0.337 0.000 0.347 91 Y C -0.334 175.610 175.900 0.074 0.000 1.005 91 Y CA -0.947 57.168 58.100 0.025 0.000 1.025 91 Y CB 2.211 40.671 38.460 -0.000 0.000 1.275 91 Y HN 0.061 nan 8.280 nan 0.000 0.460 92 V N 3.420 123.400 119.914 0.109 0.000 2.439 92 V HA 0.310 4.248 4.120 -0.304 0.000 0.282 92 V C -0.357 175.785 176.094 0.080 0.000 1.039 92 V CA -0.894 61.427 62.300 0.035 0.000 0.913 92 V CB 1.380 32.993 31.823 -0.350 0.000 0.983 92 V HN 0.530 nan 8.190 nan 0.000 0.460 93 V N 4.603 124.583 119.914 0.110 0.000 2.408 93 V HA 0.270 4.208 4.120 -0.304 0.000 0.267 93 V C 0.080 176.182 176.094 0.013 0.000 1.047 93 V CA -0.119 62.209 62.300 0.046 0.000 0.937 93 V CB 0.760 32.576 31.823 -0.012 0.000 0.999 93 V HN 1.019 nan 8.190 nan 0.000 0.472 94 C N 3.981 123.288 119.300 0.010 0.000 2.634 94 C HA 0.811 5.088 4.460 -0.304 0.000 0.313 94 C C 0.874 175.864 174.990 0.000 0.000 1.198 94 C CA -1.164 57.860 59.018 0.010 0.000 1.605 94 C CB 1.300 29.058 27.740 0.031 0.000 2.196 94 C HN 0.989 nan 8.230 nan 0.000 0.486 95 A N 1.643 124.460 122.820 -0.005 0.000 2.555 95 A HA 0.465 4.602 4.320 -0.304 0.000 0.233 95 A C 0.674 178.264 177.584 0.010 0.000 1.060 95 A CA 0.554 52.589 52.037 -0.003 0.000 0.759 95 A CB -0.131 18.866 19.000 -0.004 0.000 0.995 95 A HN 1.344 nan 8.150 nan 0.000 0.506 96 K N 1.886 122.292 120.400 0.011 0.000 2.504 96 K HA 0.212 4.350 4.320 -0.304 0.000 0.278 96 K C 0.394 177.006 176.600 0.021 0.000 1.025 96 K CA 0.779 57.078 56.287 0.019 0.000 1.093 96 K CB -0.595 31.915 32.500 0.017 0.000 0.873 96 K HN 0.943 nan 8.250 nan 0.000 0.483 97 D N -0.341 120.076 120.400 0.028 0.000 2.983 97 D HA -0.146 4.312 4.640 -0.304 0.000 0.225 97 D C 0.212 176.529 176.300 0.029 0.000 1.174 97 D CA 1.757 55.774 54.000 0.029 0.000 0.831 97 D CB -1.384 39.431 40.800 0.025 0.000 1.104 97 D HN 0.813 nan 8.370 nan 0.000 0.421 98 S N -0.556 115.162 115.700 0.030 0.000 2.638 98 S HA 0.448 4.736 4.470 -0.304 0.000 0.298 98 S C 0.248 174.876 174.600 0.047 0.000 1.111 98 S CA -0.558 57.661 58.200 0.032 0.000 1.027 98 S CB 1.912 65.125 63.200 0.022 0.000 1.064 98 S HN -0.115 nan 8.310 nan 0.000 0.525 99 D N 1.134 121.566 120.400 0.052 0.000 2.424 99 D HA 0.163 4.621 4.640 -0.304 0.000 0.220 99 D C -0.083 176.266 176.300 0.082 0.000 1.150 99 D CA 0.125 54.173 54.000 0.080 0.000 0.831 99 D CB 0.336 41.183 40.800 0.078 0.000 0.981 99 D HN 0.616 nan 8.370 nan 0.000 0.500 100 Q N 1.083 120.914 119.800 0.052 0.000 2.337 100 Q HA 0.454 4.612 4.340 -0.304 0.000 0.255 100 Q C -0.489 175.533 176.000 0.037 0.000 0.997 100 Q CA -0.530 55.298 55.803 0.041 0.000 0.925 100 Q CB 0.775 29.524 28.738 0.019 0.000 1.212 100 Q HN 0.057 nan 8.270 nan 0.000 0.436 101 A N 5.169 128.021 122.820 0.053 0.000 2.491 101 A HA 0.179 4.316 4.320 -0.304 0.000 0.261 101 A C 0.213 177.810 177.584 0.021 0.000 1.101 101 A CA -0.069 51.996 52.037 0.046 0.000 0.772 101 A CB 0.110 19.160 19.000 0.082 0.000 1.043 101 A HN 1.018 nan 8.150 nan 0.000 0.501 102 L N 2.410 123.643 121.223 0.016 0.000 2.664 102 L HA 0.428 4.586 4.340 -0.304 0.000 0.233 102 L C 1.131 178.016 176.870 0.025 0.000 1.113 102 L CA 0.595 55.422 54.840 -0.022 0.000 0.896 102 L CB -0.032 41.993 42.059 -0.057 0.000 1.163 102 L HN 0.942 nan 8.230 nan 0.000 0.497 103 G N 0.254 109.150 108.800 0.160 0.000 2.333 103 G HA2 0.273 4.051 3.960 -0.304 0.000 0.288 103 G HA3 0.273 4.051 3.960 -0.304 0.000 0.288 103 G C -1.913 173.310 174.900 0.539 0.000 1.286 103 G CA -0.433 44.919 45.100 0.420 0.000 0.865 103 G HN -0.050 nan 8.290 nan 0.000 0.506 104 F N -0.691 119.535 119.950 0.459 0.000 2.685 104 F HA 0.934 5.274 4.527 -0.313 0.000 0.315 104 F C -0.721 175.311 175.800 0.386 0.000 1.126 104 F CA -0.974 57.241 58.000 0.358 0.000 0.950 104 F CB 1.935 41.106 39.000 0.285 0.000 1.360 104 F HN 1.128 nan 8.300 nan 0.000 0.469 105 L N -0.298 121.168 121.223 0.405 0.000 3.079 105 L HA 1.036 5.194 4.340 -0.304 0.000 0.278 105 L C -0.876 176.137 176.870 0.240 0.000 1.026 105 L CA -0.454 54.521 54.840 0.225 0.000 0.963 105 L CB 1.663 43.809 42.059 0.145 0.000 1.526 105 L HN 1.400 nan 8.230 nan 0.000 0.397 106 G N -0.637 108.228 108.800 0.109 0.000 2.435 106 G HA2 0.479 4.257 3.960 -0.304 0.000 0.296 106 G HA3 0.479 4.257 3.960 -0.304 0.000 0.296 106 G C -2.432 172.404 174.900 -0.106 0.000 1.240 106 G CA -0.581 44.535 45.100 0.026 0.000 0.872 106 G HN 0.624 nan 8.290 nan 0.000 0.480 107 Y N 0.755 121.138 120.300 0.139 0.000 2.420 107 Y HA 0.785 5.225 4.550 -0.184 0.000 0.334 107 Y C 0.985 176.915 175.900 0.049 0.000 1.094 107 Y CA -0.732 57.387 58.100 0.031 0.000 1.126 107 Y CB 1.826 40.269 38.460 -0.027 0.000 1.217 107 Y HN 0.791 nan 8.280 nan 0.000 0.462 108 R N 0.229 120.833 120.500 0.173 0.000 2.831 108 R HA 0.569 4.727 4.340 -0.304 0.000 0.266 108 R C -1.118 175.220 176.300 0.065 0.000 1.051 108 R CA -1.122 55.047 56.100 0.116 0.000 0.943 108 R CB 1.223 31.582 30.300 0.099 0.000 1.228 108 R HN 0.600 nan 8.270 nan 0.000 0.467 112 Q N 2.232 122.124 119.800 0.152 0.000 2.096 112 Q HA -0.203 3.955 4.340 -0.304 0.000 0.204 112 Q C 2.288 178.279 176.000 -0.016 0.000 0.982 112 Q CA 2.162 57.983 55.803 0.029 0.000 0.850 112 Q CB 0.057 28.787 28.738 -0.014 0.000 0.901 112 Q HN 0.951 nan 8.270 nan 0.000 0.422 113 A N 0.425 123.234 122.820 -0.019 0.000 2.070 113 A HA -0.175 3.963 4.320 -0.304 0.000 0.220 113 A C 1.347 178.851 177.584 -0.135 0.000 1.159 113 A CA 1.252 53.226 52.037 -0.106 0.000 0.656 113 A CB -0.265 18.607 19.000 -0.213 0.000 0.800 113 A HN 0.357 nan 8.150 nan 0.000 0.453 114 H N -1.741 117.465 119.070 0.227 0.000 2.755 114 H HA 0.266 4.634 4.556 -0.314 0.000 0.273 114 H C 1.459 176.883 175.328 0.160 0.000 1.055 114 H CA 0.297 56.435 56.048 0.151 0.000 1.191 114 H CB 0.146 29.949 29.762 0.069 0.000 1.536 114 H HN 0.559 nan 8.280 nan 0.000 0.529 115 G N 1.466 110.462 108.800 0.327 0.000 2.273 115 G HA2 -0.181 3.596 3.960 -0.304 0.000 0.280 115 G HA3 -0.181 3.596 3.960 -0.304 0.000 0.280 115 G C 0.120 175.249 174.900 0.383 0.000 1.047 115 G CA 0.461 45.693 45.100 0.221 0.000 0.869 115 G HN 0.658 nan 8.290 nan 0.000 0.502 116 A N -0.700 122.375 122.820 0.426 0.000 2.350 116 A HA 0.949 5.086 4.320 -0.304 0.000 0.324 116 A C -0.219 177.521 177.584 0.261 0.000 1.118 116 A CA -0.315 51.915 52.037 0.323 0.000 0.783 116 A CB 1.830 20.951 19.000 0.202 0.000 1.236 116 A HN 1.378 nan 8.150 nan 0.000 0.457 117 I N 0.045 120.648 120.570 0.054 0.000 3.093 117 I HA 0.505 4.493 4.170 -0.304 0.000 0.308 117 I C -1.172 174.927 176.117 -0.030 0.000 1.303 117 I CA -0.417 60.792 61.300 -0.152 0.000 0.975 117 I CB 2.230 39.795 38.000 -0.724 0.000 1.286 117 I HN 0.801 nan 8.210 nan 0.000 0.459 118 E N 4.917 125.119 120.200 0.003 0.000 2.224 118 E HA 0.465 4.633 4.350 -0.304 0.000 0.265 118 E C -1.563 175.087 176.600 0.083 0.000 0.878 118 E CA -0.675 55.757 56.400 0.053 0.000 0.759 118 E CB 1.748 31.462 29.700 0.023 0.000 1.164 118 E HN 0.486 nan 8.360 nan 0.000 0.414 119 I N 4.046 124.665 120.570 0.082 0.000 2.396 119 I HA 0.413 4.401 4.170 -0.304 0.000 0.289 119 I C 0.650 176.615 176.117 -0.255 0.000 1.056 119 I CA 0.292 61.592 61.300 -0.001 0.000 1.365 119 I CB 1.123 39.188 38.000 0.108 0.000 1.407 119 I HN 0.623 nan 8.210 nan 0.000 0.509 120 G N 2.570 111.231 108.800 -0.230 0.000 2.782 120 G HA2 0.368 4.146 3.960 -0.304 0.000 0.304 120 G HA3 0.368 4.146 3.960 -0.304 0.000 0.304 120 G C -0.626 174.181 174.900 -0.154 0.000 1.315 120 G CA -0.742 44.151 45.100 -0.344 0.000 0.791 120 G HN 0.680 nan 8.290 nan 0.000 0.519 121 H N -2.158 116.890 119.070 -0.037 0.000 2.626 121 H HA -0.161 4.204 4.556 -0.318 0.000 0.317 121 H C 0.144 175.395 175.328 -0.128 0.000 1.140 121 H CA 0.339 56.450 56.048 0.106 0.000 1.134 121 H CB -1.331 28.581 29.762 0.250 0.000 1.486 121 H HN 0.287 nan 8.280 nan 0.000 0.417 122 V N 1.578 121.353 119.914 -0.231 0.000 2.387 122 V HA 0.065 4.003 4.120 -0.304 0.000 0.260 122 V C 0.753 176.584 176.094 -0.439 0.000 1.054 122 V CA 0.017 62.045 62.300 -0.454 0.000 0.967 122 V CB 0.750 32.197 31.823 -0.626 0.000 1.036 122 V HN 0.477 nan 8.190 nan 0.000 0.481 123 N N 5.253 123.693 118.700 -0.434 0.000 2.682 123 N HA 0.388 4.946 4.740 -0.304 0.000 0.252 123 N C -1.377 174.291 175.510 0.263 0.000 1.081 123 N CA -0.299 52.595 53.050 -0.261 0.000 0.844 123 N CB 1.369 39.359 38.487 -0.828 0.000 1.167 123 N HN 0.342 nan 8.380 nan 0.000 0.523 124 F N 1.118 121.196 119.950 0.214 0.000 2.436 124 F HA 0.298 4.642 4.527 -0.305 0.000 0.340 124 F C 1.452 177.408 175.800 0.260 0.000 1.113 124 F CA -1.607 56.528 58.000 0.225 0.000 1.022 124 F CB 1.180 40.281 39.000 0.168 0.000 1.128 124 F HN 0.171 nan 8.300 nan 0.000 0.466 125 S N 3.517 119.373 115.700 0.260 0.000 2.576 125 S HA 0.175 4.463 4.470 -0.304 0.000 0.272 125 S C -1.932 172.705 174.600 0.061 0.000 1.352 125 S CA -0.815 57.370 58.200 -0.025 0.000 1.021 125 S CB 0.925 64.000 63.200 -0.210 0.000 0.887 125 S HN 0.372 nan 8.310 nan 0.000 0.542 126 P HA -0.035 nan 4.420 nan 0.000 0.216 126 P C 1.559 178.873 177.300 0.024 0.000 1.150 126 P CA 1.845 64.970 63.100 0.041 0.000 0.837 126 P CB -0.307 31.399 31.700 0.011 0.000 0.786 127 A N -1.201 121.611 122.820 -0.014 0.000 2.024 127 A HA -0.164 3.974 4.320 -0.304 0.000 0.220 127 A C 2.082 179.656 177.584 -0.015 0.000 1.164 127 A CA 1.389 53.414 52.037 -0.020 0.000 0.643 127 A CB -1.396 17.579 19.000 -0.042 0.000 0.806 127 A HN 0.182 nan 8.150 nan 0.000 0.451 128 L N -0.863 120.352 121.223 -0.013 0.000 2.221 128 L HA 0.181 4.339 4.340 -0.304 0.000 0.202 128 L C 1.038 177.924 176.870 0.027 0.000 1.074 128 L CA 0.353 55.163 54.840 -0.049 0.000 0.795 128 L CB -0.261 41.710 42.059 -0.146 0.000 0.960 128 L HN 0.166 nan 8.230 nan 0.000 0.458 129 R N 1.173 121.755 120.500 0.137 0.000 2.619 129 R HA 0.063 4.221 4.340 -0.304 0.000 0.268 129 R C 0.790 177.180 176.300 0.151 0.000 0.990 129 R CA 1.030 57.266 56.100 0.226 0.000 1.092 129 R CB -0.501 29.920 30.300 0.201 0.000 0.935 129 R HN 0.355 nan 8.270 nan 0.000 0.415 130 R N -1.075 119.535 120.500 0.184 0.000 3.758 130 R HA -0.190 3.968 4.340 -0.304 0.000 0.299 130 R C 0.303 176.655 176.300 0.085 0.000 1.182 130 R CA 1.855 58.026 56.100 0.119 0.000 0.809 130 R CB -3.075 27.270 30.300 0.076 0.000 1.249 130 R HN 0.947 nan 8.270 nan 0.000 0.497 131 T N -6.592 108.015 114.554 0.088 0.000 2.926 131 T HA 0.776 4.943 4.350 -0.304 0.000 0.289 131 T C 1.390 176.124 174.700 0.056 0.000 1.054 131 T CA 0.561 62.690 62.100 0.048 0.000 1.015 131 T CB 1.800 70.676 68.868 0.013 0.000 1.167 131 T HN 1.306 nan 8.240 nan 0.000 0.526 132 R N 0.277 120.794 120.500 0.029 0.000 2.115 132 R HA 0.194 4.352 4.340 -0.304 0.000 0.230 132 R C 2.322 178.627 176.300 0.008 0.000 1.111 132 R CA 1.866 57.981 56.100 0.024 0.000 0.976 132 R CB -1.747 28.554 30.300 0.002 0.000 0.870 132 R HN 0.792 nan 8.270 nan 0.000 0.445 133 L N -0.045 121.167 121.223 -0.018 0.000 2.093 133 L HA -0.038 4.120 4.340 -0.304 0.000 0.208 133 L C 3.194 180.013 176.870 -0.085 0.000 1.085 133 L CA 1.195 56.004 54.840 -0.052 0.000 0.755 133 L CB -0.718 41.293 42.059 -0.081 0.000 0.904 133 L HN 0.478 nan 8.230 nan 0.000 0.435 134 A N 0.261 123.026 122.820 -0.092 0.000 1.883 134 A HA -0.219 3.919 4.320 -0.304 0.000 0.217 134 A C 2.399 180.074 177.584 0.150 0.000 1.186 134 A CA 2.536 54.520 52.037 -0.089 0.000 0.624 134 A CB -1.027 18.043 19.000 0.116 0.000 0.822 134 A HN 0.399 nan 8.150 nan 0.000 0.444 135 T N -0.643 114.025 114.554 0.189 0.000 2.746 135 T HA -0.155 4.013 4.350 -0.304 0.000 0.267 135 T C 1.849 176.589 174.700 0.067 0.000 1.039 135 T CA 1.568 63.775 62.100 0.179 0.000 1.142 135 T CB -0.237 68.784 68.868 0.255 0.000 0.866 135 T HN 0.709 nan 8.240 nan 0.000 0.444 136 E N 0.878 121.108 120.200 0.049 0.000 2.110 136 E HA -0.104 4.064 4.350 -0.304 0.000 0.193 136 E C 2.390 179.065 176.600 0.126 0.000 0.988 136 E CA 0.910 57.351 56.400 0.068 0.000 0.804 136 E CB -0.223 29.487 29.700 0.017 0.000 0.745 136 E HN 0.476 nan 8.360 nan 0.000 0.458 137 A N 0.397 123.256 122.820 0.066 0.000 1.883 137 A HA -0.179 3.959 4.320 -0.304 0.000 0.217 137 A C 2.406 180.054 177.584 0.107 0.000 1.186 137 A CA 1.694 53.778 52.037 0.077 0.000 0.624 137 A CB -0.782 18.248 19.000 0.051 0.000 0.822 137 A HN 0.234 nan 8.150 nan 0.000 0.444 138 V N -1.350 118.626 119.914 0.103 0.000 2.307 138 V HA -0.214 3.724 4.120 -0.304 0.000 0.245 138 V C 2.279 178.401 176.094 0.047 0.000 1.045 138 V CA 1.992 64.307 62.300 0.025 0.000 1.024 138 V CB -0.958 30.712 31.823 -0.255 0.000 0.651 138 V HN 0.639 nan 8.190 nan 0.000 0.449 139 F N 0.464 120.372 119.950 -0.071 0.000 2.120 139 F HA -0.238 4.112 4.527 -0.295 0.000 0.300 139 F C 2.022 177.865 175.800 0.071 0.000 1.095 139 F CA 1.765 59.807 58.000 0.071 0.000 1.249 139 F CB -0.202 38.866 39.000 0.114 0.000 0.995 139 F HN 0.047 nan 8.300 nan 0.000 0.480 140 L N -0.275 121.057 121.223 0.182 0.000 2.141 140 L HA -0.226 3.932 4.340 -0.304 0.000 0.209 140 L C 2.386 179.180 176.870 -0.127 0.000 1.094 140 L CA 0.915 55.769 54.840 0.023 0.000 0.763 140 L CB -0.615 41.484 42.059 0.066 0.000 0.908 140 L HN 0.255 nan 8.230 nan 0.000 0.437 141 L N -0.882 120.259 121.223 -0.138 0.000 2.156 141 L HA -0.169 3.989 4.340 -0.304 0.000 0.208 141 L C 2.434 179.219 176.870 -0.143 0.000 1.095 141 L CA 0.861 55.602 54.840 -0.165 0.000 0.770 141 L CB -0.307 41.576 42.059 -0.293 0.000 0.914 141 L HN 0.274 nan 8.230 nan 0.000 0.439 142 L N -0.006 121.061 121.223 -0.260 0.000 1.994 142 L HA -0.242 3.916 4.340 -0.304 0.000 0.208 142 L C 2.740 179.109 176.870 -0.834 0.000 1.071 142 L CA 1.410 55.928 54.840 -0.536 0.000 0.745 142 L CB -0.521 41.240 42.059 -0.496 0.000 0.892 142 L HN 0.231 nan 8.230 nan 0.000 0.431 143 K N -0.315 119.593 120.400 -0.821 0.000 2.044 143 K HA -0.213 3.925 4.320 -0.304 0.000 0.210 143 K C 1.997 178.431 176.600 -0.276 0.000 1.049 143 K CA 2.156 58.126 56.287 -0.529 0.000 0.927 143 K CB -0.126 32.215 32.500 -0.264 0.000 0.713 143 K HN 0.246 nan 8.250 nan 0.000 0.443 144 T N 0.613 115.043 114.554 -0.207 0.000 2.746 144 T HA -0.098 4.070 4.350 -0.304 0.000 0.267 144 T C 1.845 176.471 174.700 -0.124 0.000 1.039 144 T CA 1.275 63.319 62.100 -0.094 0.000 1.142 144 T CB -0.259 68.591 68.868 -0.030 0.000 0.866 144 T HN 0.434 nan 8.240 nan 0.000 0.444 145 A N 1.023 123.682 122.820 -0.268 0.000 1.877 145 A HA 0.017 4.155 4.320 -0.304 0.000 0.216 145 A C 1.934 179.362 177.584 -0.261 0.000 1.186 145 A CA 1.301 53.099 52.037 -0.399 0.000 0.620 145 A CB -0.939 17.626 19.000 -0.725 0.000 0.822 145 A HN 0.448 nan 8.150 nan 0.000 0.443 146 F N 0.321 120.145 119.950 -0.210 0.000 2.186 146 F HA -0.065 4.307 4.527 -0.257 0.000 0.299 146 F C 2.346 178.118 175.800 -0.046 0.000 1.090 146 F CA 1.401 59.304 58.000 -0.162 0.000 1.307 146 F CB -0.595 38.133 39.000 -0.452 0.000 1.019 146 F HN 0.303 nan 8.300 nan 0.000 0.489 147 E N -0.336 119.916 120.200 0.087 0.000 2.268 147 E HA -0.154 4.014 4.350 -0.304 0.000 0.195 147 E C 1.547 178.178 176.600 0.051 0.000 0.995 147 E CA 0.546 56.996 56.400 0.083 0.000 0.836 147 E CB -0.163 29.577 29.700 0.066 0.000 0.763 147 E HN 0.230 nan 8.360 nan 0.000 0.491 148 L N -0.713 120.538 121.223 0.047 0.000 2.591 148 L HA 0.172 4.330 4.340 -0.304 0.000 0.228 148 L C 1.362 178.192 176.870 -0.067 0.000 1.133 148 L CA 0.951 55.807 54.840 0.026 0.000 0.880 148 L CB 0.070 42.196 42.059 0.111 0.000 1.033 148 L HN 0.199 nan 8.230 nan 0.000 0.450 149 G N -2.221 106.568 108.800 -0.018 0.000 2.141 149 G HA2 -0.328 3.450 3.960 -0.304 0.000 0.231 149 G HA3 -0.328 3.450 3.960 -0.304 0.000 0.231 149 G C 0.103 174.953 174.900 -0.083 0.000 0.984 149 G CA -0.376 44.688 45.100 -0.061 0.000 0.660 149 G HN 0.240 nan 8.290 nan 0.000 0.525 150 Y N 0.179 120.501 120.300 0.036 0.000 2.497 150 Y HA 0.413 4.907 4.550 -0.093 0.000 0.334 150 Y C 2.004 178.040 175.900 0.226 0.000 1.199 150 Y CA 0.340 58.468 58.100 0.046 0.000 1.425 150 Y CB 0.555 38.894 38.460 -0.202 0.000 1.291 150 Y HN 0.098 nan 8.280 nan 0.000 0.562 151 R N 1.142 121.854 120.500 0.353 0.000 2.237 151 R HA 0.162 4.320 4.340 -0.304 0.000 0.195 151 R C 0.260 176.784 176.300 0.374 0.000 0.956 151 R CA 0.174 56.476 56.100 0.336 0.000 1.029 151 R CB 0.550 30.953 30.300 0.171 0.000 0.972 151 R HN 0.496 nan 8.270 nan 0.000 0.493 152 R N 0.244 120.947 120.500 0.337 0.000 2.522 152 R HA 0.245 4.403 4.340 -0.304 0.000 0.283 152 R C -1.989 174.439 176.300 0.214 0.000 1.074 152 R CA -0.425 55.850 56.100 0.291 0.000 0.925 152 R CB 1.906 32.327 30.300 0.201 0.000 1.205 152 R HN 0.072 nan 8.270 nan 0.000 0.436 153 C N 4.385 123.835 119.300 0.249 0.000 2.293 153 C HA 0.479 4.756 4.460 -0.304 0.000 0.323 153 C C -0.202 175.036 174.990 0.413 0.000 1.240 153 C CA -0.319 58.818 59.018 0.197 0.000 1.497 153 C CB 0.645 28.415 27.740 0.050 0.000 2.171 153 C HN 0.891 nan 8.230 nan 0.000 0.465 154 E N 3.414 123.797 120.200 0.305 0.000 2.283 154 E HA 0.373 4.541 4.350 -0.304 0.000 0.267 154 E C -1.049 175.706 176.600 0.258 0.000 1.045 154 E CA -0.449 56.136 56.400 0.309 0.000 0.884 154 E CB 1.332 31.141 29.700 0.181 0.000 1.106 154 E HN 0.731 nan 8.360 nan 0.000 0.408 155 W N 2.764 124.021 121.300 -0.071 0.000 2.781 155 W HA 0.376 4.858 4.660 -0.298 0.000 0.333 155 W C -1.275 175.278 176.519 0.057 0.000 1.047 155 W CA -0.476 56.716 57.345 -0.255 0.000 1.236 155 W CB 1.174 30.077 29.460 -0.929 0.000 1.394 155 W HN 0.527 nan 8.180 nan 0.000 0.466 156 R N 4.206 124.748 120.500 0.070 0.000 2.750 156 R HA 0.705 4.863 4.340 -0.304 0.000 0.281 156 R C -0.708 175.659 176.300 0.111 0.000 0.972 156 R CA -0.324 55.888 56.100 0.187 0.000 0.912 156 R CB 2.072 32.406 30.300 0.057 0.000 1.187 156 R HN 0.554 nan 8.270 nan 0.000 0.464 157 C N -1.283 118.161 119.300 0.241 0.000 3.239 157 C HA 0.420 4.698 4.460 -0.304 0.000 0.317 157 C C -0.543 174.478 174.990 0.051 0.000 1.310 157 C CA -1.208 57.892 59.018 0.135 0.000 1.371 157 C CB 1.691 29.572 27.740 0.235 0.000 1.714 157 C HN 0.818 nan 8.230 nan 0.000 0.473 158 D N 1.411 121.795 120.400 -0.026 0.000 2.455 158 D HA 0.091 4.549 4.640 -0.304 0.000 0.241 158 D C 1.549 177.730 176.300 -0.199 0.000 1.138 158 D CA 1.081 55.024 54.000 -0.094 0.000 0.877 158 D CB 1.611 42.382 40.800 -0.048 0.000 1.187 158 D HN 0.917 nan 8.370 nan 0.000 0.451 159 S N 4.052 119.538 115.700 -0.356 0.000 2.469 159 S HA -0.140 4.148 4.470 -0.304 0.000 0.238 159 S C 1.502 175.952 174.600 -0.251 0.000 0.998 159 S CA 0.602 58.426 58.200 -0.628 0.000 0.957 159 S CB -0.029 62.782 63.200 -0.649 0.000 0.764 159 S HN 0.548 nan 8.310 nan 0.000 0.514 160 R N 1.217 121.596 120.500 -0.201 0.000 2.313 160 R HA 0.216 4.373 4.340 -0.304 0.000 0.199 160 R C 0.263 176.262 176.300 -0.502 0.000 0.958 160 R CA 0.179 56.158 56.100 -0.200 0.000 1.047 160 R CB -0.270 29.998 30.300 -0.054 0.000 0.955 160 R HN 0.304 nan 8.270 nan 0.000 0.481 161 N N 1.205 119.594 118.700 -0.518 0.000 2.868 161 N HA 0.102 4.660 4.740 -0.304 0.000 0.252 161 N C 0.478 175.847 175.510 -0.236 0.000 1.130 161 N CA -0.140 52.533 53.050 -0.629 0.000 1.026 161 N CB 1.026 39.317 38.487 -0.327 0.000 1.335 161 N HN 0.103 nan 8.380 nan 0.000 0.516 162 A N 2.863 125.555 122.820 -0.213 0.000 1.908 162 A HA -0.118 4.020 4.320 -0.304 0.000 0.218 162 A C 2.096 179.639 177.584 -0.069 0.000 1.181 162 A CA 1.865 53.849 52.037 -0.088 0.000 0.627 162 A CB -0.577 18.383 19.000 -0.068 0.000 0.818 162 A HN 0.603 nan 8.150 nan 0.000 0.445 163 A N -1.033 121.746 122.820 -0.068 0.000 1.930 163 A HA -0.046 4.092 4.320 -0.304 0.000 0.217 163 A C 2.472 180.024 177.584 -0.052 0.000 1.175 163 A CA 2.041 54.047 52.037 -0.051 0.000 0.627 163 A CB -0.846 18.145 19.000 -0.016 0.000 0.815 163 A HN 0.574 nan 8.150 nan 0.000 0.443 164 S N -0.294 115.405 115.700 -0.001 0.000 2.368 164 S HA -0.005 4.283 4.470 -0.304 0.000 0.224 164 S C 2.195 176.771 174.600 -0.041 0.000 1.029 164 S CA 1.464 59.730 58.200 0.110 0.000 0.988 164 S CB -0.477 62.857 63.200 0.224 0.000 0.838 164 S HN 0.801 nan 8.310 nan 0.000 0.462 165 A N 1.172 123.977 122.820 -0.026 0.000 1.940 165 A HA 0.138 4.276 4.320 -0.304 0.000 0.219 165 A C 2.399 179.772 177.584 -0.351 0.000 1.176 165 A CA 1.951 53.913 52.037 -0.125 0.000 0.631 165 A CB -1.217 17.894 19.000 0.186 0.000 0.814 165 A HN 0.769 nan 8.150 nan 0.000 0.446 166 A N -0.551 122.118 122.820 -0.251 0.000 1.930 166 A HA 0.346 4.484 4.320 -0.304 0.000 0.215 166 A C 2.454 179.787 177.584 -0.419 0.000 1.176 166 A CA 1.543 53.420 52.037 -0.265 0.000 0.632 166 A CB -0.859 18.038 19.000 -0.172 0.000 0.819 166 A HN 0.949 nan 8.150 nan 0.000 0.445 167 A N 0.356 122.884 122.820 -0.488 0.000 1.865 167 A HA 0.105 4.242 4.320 -0.304 0.000 0.217 167 A C 2.533 179.452 177.584 -1.109 0.000 1.191 167 A CA 2.284 53.841 52.037 -0.801 0.000 0.623 167 A CB -1.210 17.493 19.000 -0.495 0.000 0.826 167 A HN 1.083 nan 8.150 nan 0.000 0.444 168 A N -0.210 121.860 122.820 -1.251 0.000 1.873 168 A HA -0.256 3.882 4.320 -0.304 0.000 0.218 168 A C 2.257 179.527 177.584 -0.523 0.000 1.193 168 A CA 1.949 53.193 52.037 -1.322 0.000 0.629 168 A CB -0.560 17.138 19.000 -2.170 0.000 0.826 168 A HN 0.572 nan 8.150 nan 0.000 0.447 169 R N -1.347 118.844 120.500 -0.516 0.000 2.096 169 R HA -0.096 4.061 4.340 -0.304 0.000 0.235 169 R C 2.517 178.724 176.300 -0.155 0.000 1.127 169 R CA 1.484 57.472 56.100 -0.187 0.000 0.968 169 R CB -0.266 29.961 30.300 -0.122 0.000 0.861 169 R HN 0.610 nan 8.270 nan 0.000 0.440 170 R N 0.061 120.373 120.500 -0.314 0.000 2.092 170 R HA -0.104 4.054 4.340 -0.304 0.000 0.231 170 R C 1.350 177.570 176.300 -0.133 0.000 1.119 170 R CA 1.330 57.259 56.100 -0.284 0.000 0.970 170 R CB -0.048 29.970 30.300 -0.470 0.000 0.864 170 R HN 0.096 nan 8.270 nan 0.000 0.440 171 F N -0.390 119.551 119.950 -0.015 0.000 2.604 171 F HA 0.248 4.595 4.527 -0.300 0.000 0.298 171 F C 1.738 177.552 175.800 0.022 0.000 1.131 171 F CA 0.994 59.032 58.000 0.064 0.000 1.457 171 F CB -0.039 39.059 39.000 0.164 0.000 1.095 171 F HN 0.368 nan 8.300 nan 0.000 0.574 172 G N -0.877 108.022 108.800 0.166 0.000 2.163 172 G HA2 -0.261 3.517 3.960 -0.304 0.000 0.213 172 G HA3 -0.261 3.517 3.960 -0.304 0.000 0.213 172 G C 0.225 175.166 174.900 0.068 0.000 0.991 172 G CA -0.634 44.519 45.100 0.088 0.000 0.653 172 G HN 0.158 nan 8.290 nan 0.000 0.518 173 F N 1.357 121.384 119.950 0.128 0.000 2.506 173 F HA 0.469 4.805 4.527 -0.319 0.000 0.351 173 F C 1.069 177.006 175.800 0.228 0.000 1.136 173 F CA 0.090 58.200 58.000 0.184 0.000 1.298 173 F CB 0.648 39.732 39.000 0.141 0.000 1.145 173 F HN -0.012 nan 8.300 nan 0.000 0.593 174 Q N 2.400 122.474 119.800 0.456 0.000 2.245 174 Q HA 0.247 4.405 4.340 -0.304 0.000 0.256 174 Q C -0.792 175.477 176.000 0.448 0.000 0.942 174 Q CA -0.876 55.151 55.803 0.373 0.000 0.896 174 Q CB 1.624 30.495 28.738 0.221 0.000 1.272 174 Q HN 0.531 nan 8.270 nan 0.000 0.442 175 F N 1.884 121.966 119.950 0.220 0.000 2.467 175 F HA 0.070 4.414 4.527 -0.304 0.000 0.362 175 F C 0.906 176.638 175.800 -0.113 0.000 1.090 175 F CA 0.411 58.341 58.000 -0.116 0.000 1.202 175 F CB 0.616 39.503 39.000 -0.188 0.000 1.113 175 F HN 0.599 nan 8.300 nan 0.000 0.541 176 E N 3.061 122.674 120.200 -0.978 0.000 2.290 176 E HA 0.364 4.532 4.350 -0.304 0.000 0.199 176 E C 0.630 176.643 176.600 -0.980 0.000 0.912 176 E CA 0.272 56.246 56.400 -0.709 0.000 0.924 176 E CB 0.565 30.062 29.700 -0.338 0.000 0.901 176 E HN 0.840 nan 8.360 nan 0.000 0.487 177 G N -0.104 107.836 108.800 -1.434 0.000 2.324 177 G HA2 0.168 3.946 3.960 -0.304 0.000 0.293 177 G HA3 0.168 3.946 3.960 -0.304 0.000 0.293 177 G C -1.282 173.424 174.900 -0.322 0.000 1.297 177 G CA -0.796 43.797 45.100 -0.845 0.000 0.853 177 G HN -0.082 nan 8.290 nan 0.000 0.535 178 T N 1.136 115.716 114.554 0.045 0.000 2.812 178 T HA 0.547 4.715 4.350 -0.304 0.000 0.282 178 T C -0.004 174.740 174.700 0.073 0.000 0.990 178 T CA -0.374 61.841 62.100 0.191 0.000 0.960 178 T CB 1.145 70.225 68.868 0.354 0.000 0.948 178 T HN 0.517 nan 8.240 nan 0.000 0.438 179 L N 4.185 125.437 121.223 0.048 0.000 2.312 179 L HA 0.428 4.586 4.340 -0.304 0.000 0.287 179 L C 0.781 177.663 176.870 0.018 0.000 1.091 179 L CA -0.644 54.208 54.840 0.020 0.000 0.846 179 L CB -0.077 41.988 42.059 0.011 0.000 1.219 179 L HN 0.364 nan 8.230 nan 0.000 0.439 180 R N 2.920 123.431 120.500 0.018 0.000 2.490 180 R HA 0.182 4.340 4.340 -0.304 0.000 0.280 180 R C 0.115 176.418 176.300 0.005 0.000 1.077 180 R CA -0.540 55.568 56.100 0.013 0.000 1.065 180 R CB 0.323 30.633 30.300 0.017 0.000 1.003 180 R HN 0.528 nan 8.270 nan 0.000 0.470 181 Q N -0.621 119.180 119.800 0.000 0.000 2.435 181 Q HA -0.270 3.888 4.340 -0.304 0.000 0.312 181 Q C -0.273 175.728 176.000 0.002 0.000 1.333 181 Q CA 0.549 56.352 55.803 -0.000 0.000 0.883 181 Q CB -1.406 27.334 28.738 0.002 0.000 1.170 181 Q HN 0.776 nan 8.270 nan 0.000 0.443 185 V N 5.147 125.058 119.914 -0.004 0.000 2.487 185 V HA 0.531 4.469 4.120 -0.304 0.000 0.298 185 V C 0.443 176.523 176.094 -0.023 0.000 1.028 185 V CA -0.977 61.316 62.300 -0.011 0.000 0.860 185 V CB 1.752 33.564 31.823 -0.017 0.000 0.991 185 V HN 0.931 nan 8.190 nan 0.000 0.427 186 K N 4.408 124.790 120.400 -0.030 0.000 3.156 186 K HA -0.231 3.907 4.320 -0.304 0.000 0.266 186 K C 0.517 177.099 176.600 -0.030 0.000 0.966 186 K CA 0.680 56.943 56.287 -0.040 0.000 0.719 186 K CB -1.027 31.438 32.500 -0.059 0.000 1.333 186 K HN 0.791 nan 8.250 nan 0.000 0.468 187 R N -2.345 118.143 120.500 -0.020 0.000 3.770 187 R HA -0.260 3.898 4.340 -0.304 0.000 0.305 187 R C -0.054 176.238 176.300 -0.013 0.000 1.184 187 R CA 1.833 57.925 56.100 -0.015 0.000 0.823 187 R CB -1.728 28.562 30.300 -0.016 0.000 1.285 187 R HN 0.743 nan 8.270 nan 0.000 0.499 188 R N -0.717 119.775 120.500 -0.013 0.000 2.799 188 R HA 0.406 4.564 4.340 -0.304 0.000 0.270 188 R C -0.746 175.549 176.300 -0.008 0.000 1.010 188 R CA -1.033 55.061 56.100 -0.010 0.000 0.916 188 R CB 0.909 31.203 30.300 -0.010 0.000 1.228 188 R HN -0.009 nan 8.270 nan 0.000 0.469 189 N N 0.692 119.388 118.700 -0.006 0.000 2.407 189 N HA -0.025 4.533 4.740 -0.304 0.000 0.250 189 N C -0.897 174.606 175.510 -0.011 0.000 1.236 189 N CA 0.017 53.063 53.050 -0.007 0.000 0.879 189 N CB 0.741 39.224 38.487 -0.007 0.000 1.088 189 N HN 0.569 nan 8.380 nan 0.000 0.450 190 R N 1.934 122.426 120.500 -0.013 0.000 2.513 190 R HA 0.328 4.486 4.340 -0.304 0.000 0.301 190 R C -1.623 174.659 176.300 -0.030 0.000 0.968 190 R CA -0.755 55.331 56.100 -0.023 0.000 0.872 190 R CB 0.774 31.063 30.300 -0.018 0.000 1.177 190 R HN 0.539 nan 8.270 nan 0.000 0.444 191 D N 2.652 123.020 120.400 -0.053 0.000 2.168 191 D HA 0.239 4.697 4.640 -0.304 0.000 0.246 191 D C -0.670 175.571 176.300 -0.099 0.000 1.050 191 D CA -0.107 53.859 54.000 -0.058 0.000 0.857 191 D CB 2.186 42.948 40.800 -0.063 0.000 1.169 191 D HN 0.412 nan 8.370 nan 0.000 0.453 192 T N 2.234 116.760 114.554 -0.047 0.000 2.758 192 T HA 0.196 4.364 4.350 -0.304 0.000 0.285 192 T C -0.096 174.641 174.700 0.062 0.000 0.981 192 T CA -0.588 61.500 62.100 -0.021 0.000 0.965 192 T CB 0.517 69.395 68.868 0.018 0.000 0.927 192 T HN 0.181 nan 8.240 nan 0.000 0.448 193 H N 1.831 120.967 119.070 0.110 0.000 2.610 193 H HA 0.390 4.762 4.556 -0.306 0.000 0.336 193 H C -0.173 175.186 175.328 0.052 0.000 1.087 193 H CA -0.516 55.603 56.048 0.118 0.000 1.405 193 H CB 0.701 30.577 29.762 0.189 0.000 1.460 193 H HN 0.243 nan 8.280 nan 0.000 0.538 194 V N 5.728 125.631 119.914 -0.018 0.000 2.417 194 V HA 0.307 4.245 4.120 -0.304 0.000 0.291 194 V C -0.290 175.658 176.094 -0.243 0.000 1.024 194 V CA -0.550 61.727 62.300 -0.038 0.000 0.861 194 V CB 0.596 32.387 31.823 -0.052 0.000 0.985 194 V HN 0.481 nan 8.190 nan 0.000 0.436 195 F N 2.244 122.299 119.950 0.175 0.000 2.579 195 F HA 0.840 5.181 4.527 -0.310 0.000 0.324 195 F C 0.514 176.479 175.800 0.276 0.000 1.058 195 F CA -0.396 57.730 58.000 0.209 0.000 0.944 195 F CB 2.400 41.525 39.000 0.208 0.000 1.245 195 F HN 0.582 nan 8.300 nan 0.000 0.477 199 D N 0.555 120.978 120.400 0.038 0.000 2.123 199 D HA -0.135 4.323 4.640 -0.304 0.000 0.196 199 D C 1.614 177.826 176.300 -0.147 0.000 0.992 199 D CA 1.771 55.656 54.000 -0.191 0.000 0.833 199 D CB -0.270 40.604 40.800 0.123 0.000 0.954 199 D HN 0.744 nan 8.370 nan 0.000 0.455 200 G N 0.056 108.831 108.800 -0.041 0.000 2.471 200 G HA2 -0.218 3.560 3.960 -0.304 0.000 0.219 200 G HA3 -0.218 3.560 3.960 -0.304 0.000 0.219 200 G C 1.549 176.418 174.900 -0.051 0.000 1.125 200 G CA 0.463 45.545 45.100 -0.031 0.000 0.775 200 G HN 0.364 nan 8.290 nan 0.000 0.548 201 E N -0.753 119.415 120.200 -0.054 0.000 2.112 201 E HA -0.049 4.119 4.350 -0.304 0.000 0.190 201 E C 1.916 178.472 176.600 -0.074 0.000 0.979 201 E CA 0.222 56.597 56.400 -0.042 0.000 0.814 201 E CB -0.207 29.494 29.700 0.002 0.000 0.762 201 E HN 0.621 nan 8.360 nan 0.000 0.460 202 W N 2.385 123.462 121.300 -0.372 0.000 2.355 202 W HA -0.210 4.286 4.660 -0.273 0.000 0.309 202 W C 0.935 177.304 176.519 -0.249 0.000 1.206 202 W CA 1.360 58.445 57.345 -0.433 0.000 1.284 202 W CB -0.080 28.773 29.460 -1.011 0.000 1.145 202 W HN 0.042 nan 8.180 nan 0.000 0.502 203 D N 0.928 121.196 120.400 -0.220 0.000 2.149 203 D HA -0.133 4.325 4.640 -0.304 0.000 0.194 203 D C 1.292 177.449 176.300 -0.237 0.000 1.001 203 D CA 1.745 55.612 54.000 -0.221 0.000 0.849 203 D CB -0.705 40.044 40.800 -0.086 0.000 0.939 203 D HN 0.059 nan 8.370 nan 0.000 0.449 204 A N 0.000 122.711 122.820 -0.181 0.000 2.254 204 A HA 0.000 4.138 4.320 -0.304 0.000 0.244 204 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 204 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486