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 2aep_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLSL ScATSGFTFI DYYMSWFRQP PGKALEWLGL DATA SEQUENCE IGNGYTMEYS ASLKGRFTIS RDNSQSIVYL HLTAEDSATY YcARVDYGTY DATA SEQUENCE DYWGQGTTLT VSSAKTXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXFPE DATA SEQUENCE PVTLTXXXXX XXXXXXXXXG VHTFPAXXXX XXXXXTLSSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.701 29.700 0.003 0.000 0.812 2 V N 2.315 122.119 119.914 -0.184 0.000 2.508 2 V HA 0.278 4.398 4.120 0.000 0.000 0.281 2 V C -0.281 175.726 176.094 -0.146 0.000 1.041 2 V CA 0.219 62.362 62.300 -0.261 0.000 1.016 2 V CB 0.375 31.598 31.823 -0.999 0.000 0.984 2 V HN 0.531 nan 8.190 nan 0.000 0.478 3 K N 6.266 126.668 120.400 0.004 0.000 2.371 3 K HA 0.747 5.067 4.320 0.000 0.000 0.251 3 K C -1.452 175.194 176.600 0.076 0.000 0.934 3 K CA -0.737 55.567 56.287 0.029 0.000 0.798 3 K CB 2.553 35.062 32.500 0.015 0.000 1.204 3 K HN 0.421 nan 8.250 nan 0.000 0.427 4 L N 2.380 123.649 121.223 0.077 0.000 2.381 4 L HA 0.571 4.911 4.340 0.000 0.000 0.274 4 L C -1.015 175.892 176.870 0.062 0.000 0.988 4 L CA -1.252 53.630 54.840 0.071 0.000 0.824 4 L CB 2.056 44.161 42.059 0.077 0.000 1.263 4 L HN 0.325 nan 8.230 nan 0.000 0.410 5 V N 2.256 122.192 119.914 0.037 0.000 2.462 5 V HA 0.262 4.382 4.120 0.000 0.000 0.288 5 V C -0.343 175.783 176.094 0.054 0.000 1.020 5 V CA -0.703 61.626 62.300 0.049 0.000 0.857 5 V CB 1.828 33.669 31.823 0.031 0.000 1.013 5 V HN 0.699 nan 8.190 nan 0.000 0.431 6 E N 2.566 122.820 120.200 0.090 0.000 2.374 6 E HA 0.727 5.077 4.350 0.000 0.000 0.260 6 E C 0.196 176.862 176.600 0.110 0.000 1.101 6 E CA -0.079 56.409 56.400 0.146 0.000 0.907 6 E CB 1.315 31.146 29.700 0.218 0.000 1.014 6 E HN 0.873 nan 8.360 nan 0.000 0.427 7 S N -0.740 115.028 115.700 0.113 0.000 2.672 7 S HA 0.699 5.169 4.470 0.000 0.000 0.271 7 S C 0.507 175.134 174.600 0.044 0.000 1.171 7 S CA -0.517 57.722 58.200 0.065 0.000 0.817 7 S CB 1.361 64.589 63.200 0.048 0.000 1.150 7 S HN 1.024 nan 8.310 nan 0.000 0.478 8 G N -0.741 108.068 108.800 0.015 0.000 2.176 8 G HA2 0.102 4.062 3.960 0.000 0.000 0.232 8 G HA3 0.102 4.062 3.960 0.000 0.000 0.232 8 G C 0.597 175.466 174.900 -0.052 0.000 0.986 8 G CA 0.160 45.249 45.100 -0.018 0.000 0.643 8 G HN 1.509 nan 8.290 nan 0.000 0.522 9 G N -1.159 107.621 108.800 -0.034 0.000 2.547 9 G HA2 0.800 4.760 3.960 0.000 0.000 0.291 9 G HA3 0.800 4.760 3.960 0.000 0.000 0.291 9 G C 0.810 175.692 174.900 -0.031 0.000 1.211 9 G CA 1.039 46.111 45.100 -0.046 0.000 0.950 9 G HN 1.687 nan 8.290 nan 0.000 0.504 10 G N -1.206 107.576 108.800 -0.031 0.000 2.011 10 G HA2 0.333 4.293 3.960 0.000 0.000 0.054 10 G HA3 0.333 4.293 3.960 0.000 0.000 0.054 10 G C -1.422 173.466 174.900 -0.020 0.000 0.853 10 G CA 0.108 45.194 45.100 -0.024 0.000 1.135 10 G HN 1.394 nan 8.290 nan 0.000 0.372 11 L N 1.192 122.415 121.223 0.001 0.000 2.362 11 L HA 0.862 5.202 4.340 0.000 0.000 0.275 11 L C -0.771 176.116 176.870 0.028 0.000 0.998 11 L CA -0.938 53.922 54.840 0.033 0.000 0.820 11 L CB 2.002 44.110 42.059 0.083 0.000 1.270 11 L HN 0.691 nan 8.230 nan 0.000 0.415 12 V N 4.731 124.665 119.914 0.033 0.000 2.623 12 V HA 0.394 4.514 4.120 0.000 0.000 0.304 12 V C -0.533 175.585 176.094 0.039 0.000 1.054 12 V CA -0.874 61.437 62.300 0.019 0.000 0.882 12 V CB 1.624 33.441 31.823 -0.010 0.000 1.002 12 V HN 0.840 nan 8.190 nan 0.000 0.424 13 Q N 3.922 123.742 119.800 0.032 0.000 2.326 13 Q HA 0.109 4.449 4.340 0.000 0.000 0.314 13 Q C -2.537 173.479 176.000 0.027 0.000 1.091 13 Q CA -0.798 55.023 55.803 0.030 0.000 0.974 13 Q CB -0.085 28.662 28.738 0.016 0.000 1.220 13 Q HN 0.421 nan 8.270 nan 0.000 0.398 14 P HA 0.049 nan 4.420 nan 0.000 0.269 14 P C 0.777 178.088 177.300 0.019 0.000 1.217 14 P CA 1.150 64.267 63.100 0.029 0.000 0.783 14 P CB 0.266 31.984 31.700 0.030 0.000 0.898 15 G N 0.324 109.135 108.800 0.019 0.000 2.328 15 G HA2 -0.215 3.745 3.960 0.000 0.000 0.256 15 G HA3 -0.215 3.745 3.960 0.000 0.000 0.256 15 G C 0.719 175.622 174.900 0.006 0.000 1.014 15 G CA 0.226 45.333 45.100 0.011 0.000 0.620 15 G HN 0.911 nan 8.290 nan 0.000 0.530 16 G N -0.413 108.389 108.800 0.004 0.000 2.653 16 G HA2 0.525 4.485 3.960 0.000 0.000 0.265 16 G HA3 0.525 4.485 3.960 0.000 0.000 0.265 16 G C -0.017 174.872 174.900 -0.018 0.000 1.237 16 G CA 0.883 45.978 45.100 -0.009 0.000 0.946 16 G HN 0.943 nan 8.290 nan 0.000 0.522 17 S N -1.457 114.221 115.700 -0.036 0.000 2.568 17 S HA 0.715 5.185 4.470 0.000 0.000 0.293 17 S C -1.154 173.397 174.600 -0.081 0.000 1.089 17 S CA -0.363 57.803 58.200 -0.056 0.000 0.945 17 S CB 1.702 64.870 63.200 -0.054 0.000 1.077 17 S HN 0.608 nan 8.310 nan 0.000 0.485 18 L N 1.401 122.549 121.223 -0.124 0.000 2.582 18 L HA 0.672 5.012 4.340 0.000 0.000 0.257 18 L C -1.321 175.437 176.870 -0.188 0.000 0.974 18 L CA -0.006 54.745 54.840 -0.148 0.000 0.851 18 L CB 2.271 44.224 42.059 -0.177 0.000 1.424 18 L HN 0.617 nan 8.230 nan 0.000 0.412 19 S N 2.682 118.294 115.700 -0.146 0.000 2.502 19 S HA 0.762 5.232 4.470 0.000 0.000 0.304 19 S C -0.953 173.546 174.600 -0.167 0.000 1.097 19 S CA -0.506 57.612 58.200 -0.135 0.000 1.045 19 S CB 1.209 64.446 63.200 0.062 0.000 1.019 19 S HN 0.482 nan 8.310 nan 0.000 0.481 20 L N 2.121 123.153 121.223 -0.318 0.000 2.344 20 L HA 0.621 4.961 4.340 0.000 0.000 0.272 20 L C 0.222 177.064 176.870 -0.047 0.000 1.035 20 L CA -0.526 54.165 54.840 -0.247 0.000 0.807 20 L CB 1.658 43.415 42.059 -0.503 0.000 1.237 20 L HN 0.500 nan 8.230 nan 0.000 0.442 21 S N 0.122 115.887 115.700 0.108 0.000 2.621 21 S HA 0.506 4.976 4.470 0.000 0.000 0.302 21 S C -1.037 173.691 174.600 0.214 0.000 1.093 21 S CA -0.579 57.674 58.200 0.088 0.000 1.017 21 S CB 1.968 65.206 63.200 0.065 0.000 1.077 21 S HN 0.704 nan 8.310 nan 0.000 0.517 22 c N 2.888 121.528 118.600 0.066 0.000 2.478 22 c HA 0.770 5.340 4.570 0.000 0.000 0.334 22 c C 0.109 174.136 174.090 -0.105 0.000 1.106 22 c CA -0.566 55.771 56.329 0.013 0.000 1.363 22 c CB -1.192 41.254 42.510 -0.106 0.000 1.941 22 c HN 0.965 nan 8.230 nan 0.000 0.436 23 A N 4.937 127.702 122.820 -0.091 0.000 2.366 23 A HA 0.736 5.056 4.320 0.000 0.000 0.272 23 A C 0.508 178.021 177.584 -0.119 0.000 1.135 23 A CA 0.329 52.280 52.037 -0.143 0.000 0.804 23 A CB 0.408 19.346 19.000 -0.103 0.000 1.064 23 A HN 1.331 nan 8.150 nan 0.000 0.499 24 T N -0.376 114.054 114.554 -0.207 0.000 2.916 24 T HA 0.845 5.196 4.350 0.000 0.000 0.292 24 T C -0.246 174.288 174.700 -0.277 0.000 1.055 24 T CA 0.038 62.051 62.100 -0.145 0.000 1.009 24 T CB 1.565 70.414 68.868 -0.032 0.000 1.118 24 T HN 1.686 nan 8.240 nan 0.000 0.497 25 S N -0.637 114.928 115.700 -0.225 0.000 2.625 25 S HA 0.740 5.210 4.470 0.000 0.000 0.271 25 S C 0.686 175.179 174.600 -0.178 0.000 1.161 25 S CA -0.284 57.756 58.200 -0.267 0.000 0.820 25 S CB 0.938 64.051 63.200 -0.145 0.000 1.137 25 S HN 2.465 nan 8.310 nan 0.000 0.470 26 G N 0.114 108.824 108.800 -0.149 0.000 2.136 26 G HA2 -0.039 3.921 3.960 0.000 0.000 0.242 26 G HA3 -0.039 3.921 3.960 0.000 0.000 0.242 26 G C -0.232 174.737 174.900 0.115 0.000 0.989 26 G CA 0.595 45.686 45.100 -0.015 0.000 0.682 26 G HN 2.006 nan 8.290 nan 0.000 0.522 27 F N -3.068 116.831 119.950 -0.085 0.000 2.741 27 F HA 0.687 5.214 4.527 0.000 0.000 0.311 27 F C -0.186 175.647 175.800 0.055 0.000 1.149 27 F CA -0.977 56.982 58.000 -0.069 0.000 0.930 27 F CB 0.487 39.308 39.000 -0.299 0.000 1.312 27 F HN -0.000 nan 8.300 nan 0.000 0.450 28 T N 3.366 118.099 114.554 0.299 0.000 2.848 28 T HA 0.090 4.440 4.350 0.000 0.000 0.283 28 T C 0.688 175.632 174.700 0.407 0.000 0.919 28 T CA 0.017 62.270 62.100 0.255 0.000 1.071 28 T CB -0.292 68.740 68.868 0.273 0.000 0.912 28 T HN 0.584 nan 8.240 nan 0.000 0.570 29 F N 4.588 124.525 119.950 -0.022 0.000 2.087 29 F HA -0.194 4.333 4.527 0.000 0.000 0.299 29 F C 1.921 177.905 175.800 0.306 0.000 1.100 29 F CA 1.650 59.688 58.000 0.063 0.000 1.226 29 F CB -0.294 38.640 39.000 -0.110 0.000 0.983 29 F HN 0.695 nan 8.300 nan 0.000 0.479 30 I N -2.445 118.277 120.570 0.253 0.000 3.001 30 I HA -0.115 4.055 4.170 0.000 0.000 0.268 30 I C 1.080 177.274 176.117 0.128 0.000 1.267 30 I CA 1.287 62.692 61.300 0.175 0.000 1.472 30 I CB -0.748 37.413 38.000 0.269 0.000 1.089 30 I HN -0.046 nan 8.210 nan 0.000 0.468 31 D N 0.361 120.851 120.400 0.149 0.000 2.363 31 D HA 0.019 4.659 4.640 0.000 0.000 0.220 31 D C -0.236 175.947 176.300 -0.195 0.000 0.994 31 D CA 0.939 54.912 54.000 -0.045 0.000 0.890 31 D CB -0.053 40.669 40.800 -0.130 0.000 0.906 31 D HN 0.449 nan 8.370 nan 0.000 0.530 32 Y N -0.612 119.710 120.300 0.036 0.000 2.393 32 Y HA 0.281 4.831 4.550 0.000 0.000 0.341 32 Y C 0.235 176.182 175.900 0.079 0.000 0.988 32 Y CA -1.149 56.972 58.100 0.035 0.000 1.078 32 Y CB 1.062 39.545 38.460 0.039 0.000 1.203 32 Y HN -0.159 nan 8.280 nan 0.000 0.453 33 Y N 3.483 123.792 120.300 0.015 0.000 2.480 33 Y HA 0.175 4.725 4.550 0.000 0.000 0.338 33 Y C 0.210 176.124 175.900 0.023 0.000 1.220 33 Y CA -0.388 57.717 58.100 0.008 0.000 1.430 33 Y CB 0.556 39.019 38.460 0.004 0.000 1.311 33 Y HN 0.286 nan 8.280 nan 0.000 0.575 34 M N 2.299 121.988 119.600 0.149 0.000 2.457 34 M HA 0.301 4.781 4.480 0.000 0.000 0.300 34 M C -0.794 175.548 176.300 0.070 0.000 1.141 34 M CA -0.546 54.797 55.300 0.071 0.000 0.901 34 M CB 1.970 34.587 32.600 0.028 0.000 1.687 34 M HN 0.499 nan 8.290 nan 0.000 0.449 35 S N 1.173 116.881 115.700 0.014 0.000 2.568 35 S HA 0.804 5.274 4.470 0.000 0.000 0.293 35 S C -2.156 172.331 174.600 -0.188 0.000 1.089 35 S CA -0.431 57.793 58.200 0.039 0.000 0.945 35 S CB 1.273 64.614 63.200 0.235 0.000 1.077 35 S HN 0.604 nan 8.310 nan 0.000 0.485 36 W N 2.884 124.093 121.300 -0.152 0.000 2.632 36 W HA 0.709 5.369 4.660 0.000 0.000 0.328 36 W C -1.020 175.338 176.519 -0.269 0.000 1.044 36 W CA -0.507 56.800 57.345 -0.063 0.000 1.225 36 W CB 1.309 30.759 29.460 -0.018 0.000 1.396 36 W HN 0.505 nan 8.180 nan 0.000 0.499 37 F N 1.534 121.705 119.950 0.368 0.000 2.640 37 F HA 0.702 5.229 4.527 0.000 0.000 0.324 37 F C 0.061 176.054 175.800 0.321 0.000 1.077 37 F CA -1.494 56.708 58.000 0.336 0.000 0.965 37 F CB 1.926 41.160 39.000 0.389 0.000 1.351 37 F HN 0.252 nan 8.300 nan 0.000 0.487 38 R N 0.587 121.324 120.500 0.395 0.000 2.710 38 R HA 0.577 4.917 4.340 0.000 0.000 0.270 38 R C -2.067 174.334 176.300 0.169 0.000 1.021 38 R CA -1.038 55.125 56.100 0.105 0.000 0.889 38 R CB 2.215 32.184 30.300 -0.551 0.000 1.243 38 R HN 0.720 nan 8.270 nan 0.000 0.464 39 Q N 2.108 121.988 119.800 0.132 0.000 2.320 39 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 39 Q C -2.505 173.520 176.000 0.042 0.000 1.023 39 Q CA -2.233 53.642 55.803 0.121 0.000 0.744 39 Q CB 2.432 31.291 28.738 0.202 0.000 1.246 39 Q HN 0.429 nan 8.270 nan 0.000 0.462 40 P HA 0.138 nan 4.420 nan 0.000 0.272 40 P C -2.602 174.724 177.300 0.043 0.000 1.230 40 P CA -1.128 61.990 63.100 0.031 0.000 0.788 40 P CB -0.012 31.711 31.700 0.037 0.000 0.949 41 P HA 0.025 nan 4.420 nan 0.000 0.264 41 P C 1.021 178.344 177.300 0.038 0.000 1.193 41 P CA 1.077 64.201 63.100 0.040 0.000 0.763 41 P CB -0.099 31.622 31.700 0.036 0.000 0.810 42 G N 1.774 110.595 108.800 0.035 0.000 2.186 42 G HA2 -0.307 3.653 3.960 0.000 0.000 0.266 42 G HA3 -0.307 3.653 3.960 0.000 0.000 0.266 42 G C 0.237 175.155 174.900 0.029 0.000 0.982 42 G CA 0.538 45.656 45.100 0.029 0.000 0.670 42 G HN 0.558 nan 8.290 nan 0.000 0.533 43 K N -0.341 120.081 120.400 0.036 0.000 2.303 43 K HA 0.787 5.107 4.320 0.000 0.000 0.233 43 K C 0.722 177.347 176.600 0.041 0.000 1.046 43 K CA -0.433 55.876 56.287 0.037 0.000 0.895 43 K CB 1.333 33.857 32.500 0.040 0.000 1.220 43 K HN 0.400 nan 8.250 nan 0.000 0.470 44 A N 0.996 123.842 122.820 0.043 0.000 2.406 44 A HA 0.231 4.551 4.320 0.000 0.000 0.243 44 A C 0.033 177.662 177.584 0.075 0.000 1.082 44 A CA -0.264 51.801 52.037 0.047 0.000 0.786 44 A CB -0.213 18.816 19.000 0.049 0.000 1.029 44 A HN 0.574 nan 8.150 nan 0.000 0.495 45 L N 0.625 121.894 121.223 0.077 0.000 2.483 45 L HA 0.261 4.601 4.340 0.000 0.000 0.275 45 L C 0.748 177.736 176.870 0.195 0.000 1.220 45 L CA 0.518 55.441 54.840 0.138 0.000 0.833 45 L CB 0.193 42.302 42.059 0.083 0.000 1.102 45 L HN 0.847 nan 8.230 nan 0.000 0.490 46 E N 0.721 121.099 120.200 0.297 0.000 2.321 46 E HA 0.196 4.546 4.350 0.000 0.000 0.278 46 E C -1.926 174.956 176.600 0.469 0.000 0.902 46 E CA -0.787 55.794 56.400 0.302 0.000 0.758 46 E CB 1.675 31.487 29.700 0.186 0.000 1.213 46 E HN 0.449 nan 8.360 nan 0.000 0.426 47 W N 6.015 127.434 121.300 0.197 0.000 2.365 47 W HA 0.374 5.034 4.660 0.000 0.000 0.316 47 W C -0.628 175.875 176.519 -0.026 0.000 1.164 47 W CA -0.326 57.002 57.345 -0.030 0.000 1.204 47 W CB 0.699 30.076 29.460 -0.140 0.000 1.213 47 W HN 0.640 nan 8.180 nan 0.000 0.539 48 L N 4.329 125.099 121.223 -0.754 0.000 2.453 48 L HA 0.611 4.951 4.340 0.000 0.000 0.190 48 L C 1.202 177.411 176.870 -1.102 0.000 1.093 48 L CA 0.504 54.984 54.840 -0.600 0.000 0.834 48 L CB -0.577 41.457 42.059 -0.041 0.000 1.090 48 L HN 0.592 nan 8.230 nan 0.000 0.489 49 G N -0.337 107.765 108.800 -1.164 0.000 2.546 49 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 49 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 49 G C -2.173 172.561 174.900 -0.278 0.000 1.376 49 G CA -0.375 44.128 45.100 -0.996 0.000 0.786 49 G HN 0.018 nan 8.290 nan 0.000 0.481 50 L N -1.716 119.514 121.223 0.011 0.000 2.409 50 L HA 0.949 5.289 4.340 0.000 0.000 0.255 50 L C -0.834 176.026 176.870 -0.017 0.000 1.027 50 L CA -1.097 53.819 54.840 0.128 0.000 0.834 50 L CB 1.824 44.075 42.059 0.319 0.000 1.426 50 L HN 0.825 nan 8.230 nan 0.000 0.411 51 I N -0.962 119.612 120.570 0.006 0.000 3.206 51 I HA 0.692 4.862 4.170 0.000 0.000 0.313 51 I C 1.508 177.521 176.117 -0.174 0.000 1.103 51 I CA 0.085 61.353 61.300 -0.053 0.000 0.985 51 I CB 2.126 40.158 38.000 0.054 0.000 1.240 51 I HN 1.001 nan 8.210 nan 0.000 0.464 52 G N 2.236 110.884 108.800 -0.254 0.000 2.869 52 G HA2 -0.399 3.561 3.960 0.000 0.000 0.241 52 G HA3 -0.399 3.561 3.960 0.000 0.000 0.241 52 G C 0.792 175.599 174.900 -0.155 0.000 1.118 52 G CA 1.482 46.483 45.100 -0.165 0.000 0.849 52 G HN 0.725 nan 8.290 nan 0.000 0.678 53 N N 1.007 119.597 118.700 -0.184 0.000 2.251 53 N HA 0.269 5.009 4.740 0.000 0.000 0.217 53 N C 1.558 176.944 175.510 -0.207 0.000 1.124 53 N CA 0.797 53.753 53.050 -0.158 0.000 0.843 53 N CB 0.220 38.636 38.487 -0.119 0.000 1.024 53 N HN 0.871 nan 8.380 nan 0.000 0.501 54 G N 1.186 109.801 108.800 -0.309 0.000 2.179 54 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 54 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 54 G C 0.115 174.930 174.900 -0.141 0.000 1.010 54 G CA 0.325 45.279 45.100 -0.243 0.000 0.736 54 G HN 0.567 nan 8.290 nan 0.000 0.513 55 Y N -1.355 118.902 120.300 -0.071 0.000 3.825 55 Y HA -0.313 4.237 4.550 0.000 0.000 0.221 55 Y C 1.811 177.665 175.900 -0.078 0.000 1.195 55 Y CA 1.165 59.218 58.100 -0.078 0.000 1.699 55 Y CB -2.551 35.898 38.460 -0.018 0.000 1.531 55 Y HN 0.948 nan 8.280 nan 0.000 0.640 56 T N -1.940 112.605 114.554 -0.015 0.000 2.766 56 T HA 0.611 4.961 4.350 0.000 0.000 0.295 56 T C 0.124 174.774 174.700 -0.084 0.000 1.024 56 T CA -0.663 61.421 62.100 -0.026 0.000 1.018 56 T CB 1.667 70.508 68.868 -0.045 0.000 1.002 56 T HN 0.232 nan 8.240 nan 0.000 0.532 57 M N 0.986 120.530 119.600 -0.094 0.000 2.518 57 M HA 0.516 4.996 4.480 0.000 0.000 0.300 57 M C -0.729 175.389 176.300 -0.303 0.000 1.175 57 M CA -0.601 54.561 55.300 -0.230 0.000 0.890 57 M CB 2.736 35.189 32.600 -0.245 0.000 1.710 57 M HN 0.592 nan 8.290 nan 0.000 0.453 58 E N 1.412 121.375 120.200 -0.395 0.000 2.293 58 E HA 0.537 4.888 4.350 0.000 0.000 0.270 58 E C -1.832 174.500 176.600 -0.446 0.000 0.879 58 E CA -0.454 55.831 56.400 -0.192 0.000 0.756 58 E CB 2.500 32.312 29.700 0.187 0.000 1.208 58 E HN 0.511 nan 8.360 nan 0.000 0.428 59 Y N -0.428 119.927 120.300 0.091 0.000 2.512 59 Y HA 0.223 4.773 4.550 0.000 0.000 0.348 59 Y C 0.520 176.376 175.900 -0.074 0.000 0.990 59 Y CA -0.889 57.126 58.100 -0.142 0.000 1.033 59 Y CB 2.033 40.448 38.460 -0.076 0.000 1.259 59 Y HN 0.301 nan 8.280 nan 0.000 0.461 60 S N 1.443 117.077 115.700 -0.109 0.000 2.498 60 S HA 0.326 4.796 4.470 0.000 0.000 0.281 60 S C 1.175 175.803 174.600 0.047 0.000 1.265 60 S CA 0.102 58.343 58.200 0.067 0.000 1.071 60 S CB 0.417 63.602 63.200 -0.024 0.000 0.894 60 S HN 0.887 nan 8.310 nan 0.000 0.491 61 A N 4.441 127.312 122.820 0.085 0.000 2.076 61 A HA -0.059 4.261 4.320 0.000 0.000 0.220 61 A C 2.358 179.931 177.584 -0.019 0.000 1.160 61 A CA 1.825 53.884 52.037 0.037 0.000 0.653 61 A CB -1.050 17.983 19.000 0.055 0.000 0.801 61 A HN 1.276 nan 8.150 nan 0.000 0.455 62 S N -0.412 115.273 115.700 -0.025 0.000 2.474 62 S HA 0.005 4.476 4.470 0.000 0.000 0.235 62 S C 1.526 176.044 174.600 -0.136 0.000 0.997 62 S CA 1.137 59.303 58.200 -0.056 0.000 0.949 62 S CB -0.540 62.642 63.200 -0.030 0.000 0.766 62 S HN 0.487 nan 8.310 nan 0.000 0.517 63 L N 0.101 121.197 121.223 -0.212 0.000 2.509 63 L HA 0.234 4.574 4.340 0.000 0.000 0.222 63 L C 0.403 177.099 176.870 -0.290 0.000 1.123 63 L CA -0.037 54.566 54.840 -0.396 0.000 0.856 63 L CB -0.343 41.322 42.059 -0.657 0.000 0.985 63 L HN 0.123 nan 8.230 nan 0.000 0.456 64 K N 0.418 120.716 120.400 -0.170 0.000 3.239 64 K HA -0.195 4.125 4.320 0.000 0.000 0.270 64 K C 1.020 177.550 176.600 -0.118 0.000 1.049 64 K CA 0.690 56.909 56.287 -0.113 0.000 0.769 64 K CB -2.367 30.077 32.500 -0.093 0.000 1.305 64 K HN 0.567 nan 8.250 nan 0.000 0.469 65 G N 0.076 108.790 108.800 -0.144 0.000 2.200 65 G HA2 -0.431 3.529 3.960 0.000 0.000 0.268 65 G HA3 -0.431 3.529 3.960 0.000 0.000 0.268 65 G C 1.098 175.916 174.900 -0.137 0.000 0.986 65 G CA 1.198 46.198 45.100 -0.166 0.000 0.677 65 G HN 0.525 nan 8.290 nan 0.000 0.532 66 R N -1.134 119.302 120.500 -0.106 0.000 2.189 66 R HA 0.258 4.598 4.340 0.000 0.000 0.218 66 R C 0.619 177.074 176.300 0.258 0.000 1.074 66 R CA 0.586 56.712 56.100 0.043 0.000 0.991 66 R CB 0.018 30.341 30.300 0.038 0.000 0.883 66 R HN 0.476 nan 8.270 nan 0.000 0.457 67 F N -0.100 119.714 119.950 -0.227 0.000 2.495 67 F HA 0.317 4.844 4.527 0.000 0.000 0.327 67 F C 0.263 175.821 175.800 -0.404 0.000 1.103 67 F CA -1.120 56.737 58.000 -0.238 0.000 0.949 67 F CB 2.146 41.032 39.000 -0.189 0.000 1.142 67 F HN -0.080 nan 8.300 nan 0.000 0.457 68 T N 0.659 115.172 114.554 -0.068 0.000 2.896 68 T HA 0.760 5.110 4.350 0.000 0.000 0.297 68 T C -0.929 173.875 174.700 0.173 0.000 1.108 68 T CA -0.779 61.314 62.100 -0.012 0.000 1.004 68 T CB 2.406 71.304 68.868 0.051 0.000 1.159 68 T HN 0.408 nan 8.240 nan 0.000 0.499 69 I N 1.691 122.471 120.570 0.349 0.000 2.689 69 I HA 0.692 4.862 4.170 0.000 0.000 0.299 69 I C -0.051 176.219 176.117 0.255 0.000 1.059 69 I CA -0.701 60.729 61.300 0.216 0.000 1.055 69 I CB 2.430 40.599 38.000 0.280 0.000 1.243 69 I HN 1.057 nan 8.210 nan 0.000 0.425 70 S N 4.797 120.648 115.700 0.252 0.000 2.638 70 S HA 0.812 5.282 4.470 0.000 0.000 0.274 70 S C -1.137 173.670 174.600 0.346 0.000 1.157 70 S CA -1.049 57.331 58.200 0.301 0.000 0.826 70 S CB 2.482 65.913 63.200 0.385 0.000 1.139 70 S HN 0.741 nan 8.310 nan 0.000 0.474 71 R N 0.125 120.790 120.500 0.275 0.000 2.651 71 R HA 0.601 4.941 4.340 0.000 0.000 0.278 71 R C -2.028 174.431 176.300 0.265 0.000 1.010 71 R CA -0.715 55.566 56.100 0.302 0.000 0.896 71 R CB 1.395 31.843 30.300 0.247 0.000 1.211 71 R HN 0.590 nan 8.270 nan 0.000 0.456 72 D N 1.893 122.470 120.400 0.295 0.000 2.467 72 D HA 0.148 4.788 4.640 0.000 0.000 0.220 72 D C -0.119 176.244 176.300 0.104 0.000 1.103 72 D CA -0.400 53.710 54.000 0.183 0.000 0.886 72 D CB 0.817 41.756 40.800 0.231 0.000 1.025 72 D HN 0.479 nan 8.370 nan 0.000 0.514 73 N N 1.399 120.179 118.700 0.133 0.000 2.309 73 N HA -0.143 4.597 4.740 0.000 0.000 0.182 73 N C 1.646 177.213 175.510 0.095 0.000 1.018 73 N CA 0.772 53.945 53.050 0.205 0.000 0.876 73 N CB 0.175 38.743 38.487 0.135 0.000 0.972 73 N HN 0.453 nan 8.380 nan 0.000 0.434 74 S N 0.355 116.073 115.700 0.031 0.000 2.395 74 S HA -0.013 4.457 4.470 0.000 0.000 0.225 74 S C 1.666 176.226 174.600 -0.067 0.000 1.027 74 S CA 0.514 58.712 58.200 -0.003 0.000 0.965 74 S CB -0.179 63.025 63.200 0.006 0.000 0.812 74 S HN 0.287 nan 8.310 nan 0.000 0.482 75 Q N 0.806 120.544 119.800 -0.103 0.000 2.392 75 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 75 Q C -0.374 175.411 176.000 -0.359 0.000 0.917 75 Q CA 0.190 55.894 55.803 -0.165 0.000 0.939 75 Q CB 0.198 28.877 28.738 -0.099 0.000 1.063 75 Q HN 0.519 nan 8.270 nan 0.000 0.516 76 S N 0.521 115.858 115.700 -0.605 0.000 3.783 76 S HA -0.155 4.315 4.470 0.000 0.000 0.360 76 S C -0.231 173.541 174.600 -1.381 0.000 1.006 76 S CA 0.430 57.726 58.200 -1.507 0.000 1.115 76 S CB -1.605 61.004 63.200 -0.985 0.000 0.893 76 S HN 0.361 nan 8.310 nan 0.000 0.475 77 I N 0.382 120.418 120.570 -0.890 0.000 2.509 77 I HA 0.661 4.831 4.170 0.000 0.000 0.293 77 I C 0.132 176.068 176.117 -0.301 0.000 1.020 77 I CA -0.899 60.078 61.300 -0.539 0.000 1.088 77 I CB 1.914 39.651 38.000 -0.439 0.000 1.267 77 I HN 0.146 nan 8.210 nan 0.000 0.430 78 V N 6.887 126.707 119.914 -0.157 0.000 2.769 78 V HA 0.550 4.670 4.120 0.000 0.000 0.312 78 V C -1.421 174.592 176.094 -0.136 0.000 1.058 78 V CA -0.314 62.006 62.300 0.033 0.000 0.952 78 V CB 2.036 34.034 31.823 0.293 0.000 1.019 78 V HN 0.542 nan 8.190 nan 0.000 0.445 79 Y N 4.816 125.280 120.300 0.274 0.000 2.499 79 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 79 Y C -0.523 175.117 175.900 -0.434 0.000 0.987 79 Y CA -0.868 57.182 58.100 -0.084 0.000 1.044 79 Y CB 2.099 40.352 38.460 -0.346 0.000 1.245 79 Y HN 0.563 nan 8.280 nan 0.000 0.461 80 L N 4.035 124.787 121.223 -0.786 0.000 2.343 80 L HA 0.507 4.847 4.340 0.000 0.000 0.278 80 L C -1.395 174.973 176.870 -0.838 0.000 0.996 80 L CA -0.509 53.694 54.840 -1.061 0.000 0.831 80 L CB 0.437 41.406 42.059 -1.818 0.000 1.232 80 L HN 0.578 nan 8.230 nan 0.000 0.413 81 H N 6.826 125.672 119.070 -0.374 0.000 2.467 81 H HA 0.759 5.315 4.556 0.000 0.000 0.326 81 H C -0.901 174.185 175.328 -0.402 0.000 1.094 81 H CA -0.573 55.286 56.048 -0.316 0.000 1.253 81 H CB 1.714 31.367 29.762 -0.182 0.000 1.439 81 H HN 0.599 nan 8.280 nan 0.000 0.479 82 L N 1.944 123.204 121.223 0.060 0.000 2.781 82 L HA 0.145 4.485 4.340 0.000 0.000 0.256 82 L C -0.097 176.812 176.870 0.065 0.000 0.930 82 L CA -0.571 54.319 54.840 0.083 0.000 0.967 82 L CB 2.430 44.518 42.059 0.049 0.000 1.551 82 L HN 0.716 nan 8.230 nan 0.000 0.445 83 T N -1.557 113.043 114.554 0.076 0.000 2.807 83 T HA 0.706 5.056 4.350 0.000 0.000 0.277 83 T C 1.030 175.776 174.700 0.077 0.000 1.006 83 T CA 0.098 62.235 62.100 0.062 0.000 1.006 83 T CB 1.840 70.737 68.868 0.048 0.000 1.274 83 T HN 0.597 nan 8.240 nan 0.000 0.569 84 A N 0.097 122.959 122.820 0.069 0.000 1.940 84 A HA -0.051 4.269 4.320 0.000 0.000 0.219 84 A C 2.032 179.664 177.584 0.081 0.000 1.176 84 A CA 1.723 53.806 52.037 0.077 0.000 0.631 84 A CB -1.247 17.794 19.000 0.069 0.000 0.814 84 A HN 0.937 nan 8.150 nan 0.000 0.446 85 E N 0.038 120.280 120.200 0.070 0.000 2.393 85 E HA -0.178 4.172 4.350 0.000 0.000 0.201 85 E C 0.378 177.038 176.600 0.101 0.000 1.025 85 E CA 1.063 57.504 56.400 0.068 0.000 0.856 85 E CB -0.165 29.563 29.700 0.046 0.000 0.771 85 E HN 0.634 nan 8.360 nan 0.000 0.526 86 D N 0.172 120.660 120.400 0.146 0.000 2.349 86 D HA 0.040 4.680 4.640 0.000 0.000 0.214 86 D C -0.045 176.423 176.300 0.280 0.000 1.063 86 D CA 0.144 54.297 54.000 0.255 0.000 0.847 86 D CB 0.443 41.431 40.800 0.314 0.000 0.933 86 D HN -0.115 nan 8.370 nan 0.000 0.513 87 S N 0.962 116.768 115.700 0.176 0.000 2.498 87 S HA 0.441 4.911 4.470 0.000 0.000 0.281 87 S C 0.274 174.957 174.600 0.138 0.000 1.265 87 S CA -0.247 58.046 58.200 0.155 0.000 1.071 87 S CB 0.949 64.207 63.200 0.097 0.000 0.894 87 S HN 0.359 nan 8.310 nan 0.000 0.491 88 A N 3.326 126.247 122.820 0.168 0.000 2.566 88 A HA 0.658 4.978 4.320 0.000 0.000 0.290 88 A C -0.547 177.063 177.584 0.044 0.000 1.071 88 A CA -0.912 51.137 52.037 0.021 0.000 0.658 88 A CB 0.713 19.596 19.000 -0.196 0.000 1.285 88 A HN 0.487 nan 8.150 nan 0.000 0.427 89 T N 1.430 115.955 114.554 -0.048 0.000 2.780 89 T HA 0.540 4.890 4.350 0.000 0.000 0.294 89 T C -1.211 173.321 174.700 -0.281 0.000 0.949 89 T CA 0.710 62.739 62.100 -0.118 0.000 1.074 89 T CB -0.187 68.590 68.868 -0.151 0.000 0.910 89 T HN 0.319 nan 8.240 nan 0.000 0.501 90 Y N 2.396 122.587 120.300 -0.181 0.000 2.341 90 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 90 Y C -0.368 175.534 175.900 0.003 0.000 1.014 90 Y CA -0.864 57.270 58.100 0.058 0.000 1.111 90 Y CB 0.986 39.529 38.460 0.137 0.000 1.194 90 Y HN 0.591 nan 8.280 nan 0.000 0.462 91 Y N 1.435 122.046 120.300 0.518 0.000 2.446 91 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 91 Y C -0.191 175.802 175.900 0.156 0.000 0.984 91 Y CA -1.028 57.297 58.100 0.376 0.000 1.058 91 Y CB 1.608 40.337 38.460 0.449 0.000 1.220 91 Y HN 0.600 nan 8.280 nan 0.000 0.455 92 c N 2.866 121.410 118.600 -0.094 0.000 2.358 92 c HA 0.943 5.513 4.570 0.000 0.000 0.342 92 c C -0.258 173.621 174.090 -0.352 0.000 1.234 92 c CA -0.220 55.715 56.329 -0.655 0.000 1.969 92 c CB -0.902 41.139 42.510 -0.782 0.000 2.346 92 c HN 0.878 nan 8.230 nan 0.000 0.525 93 A N 5.742 128.320 122.820 -0.404 0.000 2.455 93 A HA 0.735 5.055 4.320 0.000 0.000 0.300 93 A C -0.641 176.824 177.584 -0.199 0.000 1.040 93 A CA -0.631 51.127 52.037 -0.466 0.000 0.697 93 A CB 0.911 19.265 19.000 -1.076 0.000 1.265 93 A HN 0.993 nan 8.150 nan 0.000 0.407 94 R N 1.107 121.518 120.500 -0.149 0.000 2.539 94 R HA 0.533 4.873 4.340 0.000 0.000 0.275 94 R C -1.146 175.134 176.300 -0.034 0.000 1.077 94 R CA -0.058 55.975 56.100 -0.113 0.000 1.097 94 R CB 0.648 30.747 30.300 -0.336 0.000 1.018 94 R HN 0.490 nan 8.270 nan 0.000 0.483 95 V N 3.497 123.425 119.914 0.024 0.000 2.444 95 V HA 0.205 4.325 4.120 0.000 0.000 0.294 95 V C -0.622 175.439 176.094 -0.055 0.000 1.022 95 V CA -0.816 61.437 62.300 -0.079 0.000 0.850 95 V CB 1.548 33.337 31.823 -0.056 0.000 0.992 95 V HN 0.776 nan 8.190 nan 0.000 0.426 96 D N 2.352 122.701 120.400 -0.085 0.000 2.185 96 D HA 0.500 5.140 4.640 0.000 0.000 0.247 96 D C -0.221 176.005 176.300 -0.124 0.000 1.027 96 D CA -0.322 53.678 54.000 -0.000 0.000 0.861 96 D CB 0.762 41.662 40.800 0.166 0.000 1.202 96 D HN 0.521 nan 8.370 nan 0.000 0.453 97 Y N 2.257 122.397 120.300 -0.267 0.000 3.305 97 Y HA -0.231 4.319 4.550 0.000 0.000 0.212 97 Y C 1.532 177.242 175.900 -0.317 0.000 1.248 97 Y CA 1.420 59.365 58.100 -0.258 0.000 1.359 97 Y CB -1.181 37.180 38.460 -0.165 0.000 1.407 97 Y HN 0.783 nan 8.280 nan 0.000 0.572 98 G N -0.985 107.509 108.800 -0.510 0.000 3.329 98 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 98 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 98 G C 0.227 174.904 174.900 -0.371 0.000 1.358 98 G CA 0.599 45.411 45.100 -0.480 0.000 0.856 98 G HN 1.437 nan 8.290 nan 0.000 0.551 99 T N -3.012 111.343 114.554 -0.333 0.000 3.187 99 T HA 0.633 4.983 4.350 0.000 0.000 0.328 99 T C -1.050 173.290 174.700 -0.599 0.000 0.951 99 T CA -0.385 61.455 62.100 -0.433 0.000 1.049 99 T CB 1.015 69.838 68.868 -0.075 0.000 1.015 99 T HN 1.049 nan 8.240 nan 0.000 0.461 100 Y N 1.972 122.338 120.300 0.111 0.000 2.574 100 Y HA 0.227 4.777 4.550 0.000 0.000 0.299 100 Y C 0.323 176.353 175.900 0.217 0.000 1.130 100 Y CA -1.283 56.906 58.100 0.149 0.000 1.368 100 Y CB 0.442 39.047 38.460 0.241 0.000 1.129 100 Y HN 0.659 nan 8.280 nan 0.000 0.540 101 D N -0.399 120.057 120.400 0.093 0.000 2.240 101 D HA -0.012 4.628 4.640 0.000 0.000 0.206 101 D C -0.218 175.989 176.300 -0.155 0.000 0.963 101 D CA 0.950 54.934 54.000 -0.026 0.000 0.863 101 D CB 0.225 40.962 40.800 -0.105 0.000 0.973 101 D HN 0.335 nan 8.370 nan 0.000 0.501 102 Y N -1.247 119.102 120.300 0.081 0.000 2.442 102 Y HA 0.454 5.005 4.550 0.000 0.000 0.344 102 Y C -0.939 175.016 175.900 0.092 0.000 0.976 102 Y CA -1.197 56.971 58.100 0.113 0.000 1.040 102 Y CB 1.603 40.032 38.460 -0.052 0.000 1.228 102 Y HN -0.225 nan 8.280 nan 0.000 0.451 103 W N 1.131 122.486 121.300 0.092 0.000 2.844 103 W HA 0.698 5.358 4.660 0.000 0.000 0.340 103 W C 0.273 176.849 176.519 0.094 0.000 1.093 103 W CA -1.207 56.165 57.345 0.045 0.000 1.212 103 W CB 1.668 31.076 29.460 -0.086 0.000 1.422 103 W HN 0.675 nan 8.180 nan 0.000 0.515 104 G N 0.863 109.865 108.800 0.336 0.000 2.580 104 G HA2 0.195 4.155 3.960 0.000 0.000 0.278 104 G HA3 0.195 4.155 3.960 0.000 0.000 0.278 104 G C 0.337 175.452 174.900 0.359 0.000 1.212 104 G CA -0.288 44.974 45.100 0.269 0.000 0.939 104 G HN 0.390 nan 8.290 nan 0.000 0.513 105 Q N -0.467 119.487 119.800 0.257 0.000 2.364 105 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 105 Q C 1.410 177.595 176.000 0.308 0.000 0.970 105 Q CA 0.842 56.799 55.803 0.256 0.000 0.888 105 Q CB -0.517 28.313 28.738 0.154 0.000 0.951 105 Q HN 1.275 nan 8.270 nan 0.000 0.469 106 G N -0.603 108.342 108.800 0.242 0.000 2.690 106 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 106 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 106 G C -0.772 174.114 174.900 -0.023 0.000 1.277 106 G CA -0.246 44.803 45.100 -0.085 0.000 0.799 106 G HN 0.159 nan 8.290 nan 0.000 0.613 107 T N 0.246 114.782 114.554 -0.030 0.000 2.921 107 T HA 0.704 5.054 4.350 0.000 0.000 0.297 107 T C 0.084 174.813 174.700 0.048 0.000 1.013 107 T CA 0.413 62.534 62.100 0.035 0.000 0.990 107 T CB 1.353 70.266 68.868 0.076 0.000 1.023 107 T HN 1.006 nan 8.240 nan 0.000 0.447 108 T N 4.987 119.558 114.554 0.029 0.000 2.806 108 T HA 0.552 4.902 4.350 0.000 0.000 0.290 108 T C -0.683 174.042 174.700 0.042 0.000 0.966 108 T CA -0.478 61.649 62.100 0.045 0.000 1.060 108 T CB 0.791 69.664 68.868 0.007 0.000 0.927 108 T HN 0.434 nan 8.240 nan 0.000 0.485 109 L N 4.343 125.625 121.223 0.098 0.000 2.305 109 L HA 0.553 4.893 4.340 0.000 0.000 0.284 109 L C -0.338 176.569 176.870 0.061 0.000 1.013 109 L CA -0.085 54.790 54.840 0.060 0.000 0.819 109 L CB 1.194 43.305 42.059 0.087 0.000 1.227 109 L HN 0.614 nan 8.230 nan 0.000 0.417 110 T N 4.297 118.859 114.554 0.012 0.000 2.797 110 T HA 0.546 4.896 4.350 0.000 0.000 0.279 110 T C -0.468 174.265 174.700 0.056 0.000 0.991 110 T CA -0.491 61.620 62.100 0.019 0.000 0.979 110 T CB 1.585 70.409 68.868 -0.073 0.000 0.943 110 T HN 0.292 nan 8.240 nan 0.000 0.444 111 V N 3.097 123.060 119.914 0.081 0.000 2.277 111 V HA 0.635 4.755 4.120 0.000 0.000 0.269 111 V C 0.132 176.293 176.094 0.112 0.000 1.036 111 V CA -0.280 62.072 62.300 0.085 0.000 0.821 111 V CB 0.608 32.479 31.823 0.079 0.000 1.052 111 V HN 0.955 nan 8.190 nan 0.000 0.462 112 S N 2.395 118.177 115.700 0.137 0.000 2.579 112 S HA 0.446 4.916 4.470 0.000 0.000 0.272 112 S C 1.030 175.686 174.600 0.094 0.000 1.141 112 S CA -0.251 58.042 58.200 0.155 0.000 0.843 112 S CB 2.405 65.803 63.200 0.330 0.000 1.122 112 S HN 0.564 nan 8.310 nan 0.000 0.468 113 S N 1.406 117.130 115.700 0.040 0.000 2.406 113 S HA 0.136 4.606 4.470 0.000 0.000 0.228 113 S C 1.229 175.799 174.600 -0.050 0.000 1.020 113 S CA 0.853 59.051 58.200 -0.004 0.000 0.965 113 S CB -0.496 62.692 63.200 -0.020 0.000 0.798 113 S HN 0.888 nan 8.310 nan 0.000 0.488 114 A N 1.652 124.387 122.820 -0.142 0.000 2.245 114 A HA 0.428 4.748 4.320 0.000 0.000 0.279 114 A C 0.086 177.567 177.584 -0.171 0.000 1.290 114 A CA 0.216 52.067 52.037 -0.311 0.000 0.819 114 A CB 0.068 18.567 19.000 -0.836 0.000 1.173 114 A HN 0.310 nan 8.150 nan 0.000 0.508 115 K N -0.785 119.493 120.400 -0.205 0.000 2.468 115 K HA 0.528 4.848 4.320 0.000 0.000 0.252 115 K C -0.230 176.434 176.600 0.107 0.000 0.932 115 K CA -0.405 55.874 56.287 -0.013 0.000 0.794 115 K CB 1.486 33.964 32.500 -0.038 0.000 1.241 115 K HN 0.593 nan 8.250 nan 0.000 0.428 149 P HA 0.333 nan 4.420 nan 0.000 0.301 149 P C -1.065 175.974 177.300 -0.435 0.000 1.309 149 P CA -0.426 62.051 63.100 -1.038 0.000 0.782 149 P CB 0.894 32.031 31.700 -0.938 0.000 1.282 150 E N 0.425 120.395 120.200 -0.384 0.000 2.437 150 E HA 0.092 4.442 4.350 0.000 0.000 0.263 150 E C -1.791 174.731 176.600 -0.130 0.000 1.030 150 E CA -0.466 55.831 56.400 -0.173 0.000 0.934 150 E CB -0.156 29.471 29.700 -0.123 0.000 0.943 150 E HN 0.429 nan 8.360 nan 0.000 0.444 151 P HA 0.403 nan 4.420 nan 0.000 0.321 151 P C -1.243 176.046 177.300 -0.019 0.000 1.277 151 P CA -0.641 62.438 63.100 -0.035 0.000 0.839 151 P CB 1.329 33.022 31.700 -0.012 0.000 1.352 152 V N -1.232 118.683 119.914 0.001 0.000 2.760 152 V HA 0.518 4.638 4.120 0.000 0.000 0.309 152 V C -0.954 175.151 176.094 0.019 0.000 1.077 152 V CA -0.343 61.964 62.300 0.011 0.000 0.910 152 V CB 1.811 33.643 31.823 0.016 0.000 1.008 152 V HN 0.590 nan 8.190 nan 0.000 0.424 153 T N 7.732 122.297 114.554 0.019 0.000 2.882 153 T HA 0.646 4.996 4.350 0.000 0.000 0.287 153 T C -0.496 174.218 174.700 0.023 0.000 0.992 153 T CA -0.214 61.900 62.100 0.022 0.000 1.076 153 T CB 1.109 69.989 68.868 0.021 0.000 0.961 153 T HN 0.791 nan 8.240 nan 0.000 0.490 154 L N 3.148 124.386 121.223 0.024 0.000 2.505 154 L HA 0.708 5.048 4.340 0.000 0.000 0.266 154 L C -0.513 176.370 176.870 0.021 0.000 0.954 154 L CA -0.278 54.577 54.840 0.025 0.000 0.852 154 L CB 1.936 44.014 42.059 0.032 0.000 1.282 154 L HN 0.951 nan 8.230 nan 0.000 0.403 171 V N 2.235 121.968 119.914 -0.303 0.000 2.612 171 V HA 0.550 4.670 4.120 0.000 0.000 0.301 171 V C -0.990 174.819 176.094 -0.475 0.000 1.059 171 V CA -1.004 61.148 62.300 -0.246 0.000 0.886 171 V CB 1.924 33.673 31.823 -0.122 0.000 1.007 171 V HN 0.613 nan 8.190 nan 0.000 0.426 172 H N 2.157 121.271 119.070 0.074 0.000 2.675 172 H HA 0.325 4.881 4.556 0.000 0.000 0.258 172 H C -0.385 175.052 175.328 0.182 0.000 1.271 172 H CA -0.401 55.694 56.048 0.078 0.000 1.462 172 H CB 1.632 31.454 29.762 0.100 0.000 1.467 172 H HN 0.555 nan 8.280 nan 0.000 0.501 173 T N 3.801 118.460 114.554 0.175 0.000 2.737 173 T HA 0.176 4.526 4.350 0.000 0.000 0.296 173 T C 0.515 175.347 174.700 0.219 0.000 0.922 173 T CA -0.220 62.008 62.100 0.214 0.000 1.079 173 T CB 0.080 69.011 68.868 0.106 0.000 0.892 173 T HN 0.129 nan 8.240 nan 0.000 0.514 174 F N 4.155 124.136 119.950 0.051 0.000 2.378 174 F HA 0.412 4.939 4.527 0.000 0.000 0.319 174 F C -1.262 174.557 175.800 0.031 0.000 1.155 174 F CA -1.954 56.071 58.000 0.042 0.000 1.157 174 F CB -0.001 39.020 39.000 0.035 0.000 1.252 174 F HN 0.396 nan 8.300 nan 0.000 0.550 175 P HA 0.517 nan 4.420 nan 0.000 0.318 175 P C -1.396 175.987 177.300 0.139 0.000 1.309 175 P CA -0.352 62.819 63.100 0.118 0.000 0.736 175 P CB 0.467 32.208 31.700 0.068 0.000 1.440 187 L N 0.281 121.527 121.223 0.037 0.000 2.491 187 L HA 0.980 5.320 4.340 0.000 0.000 0.254 187 L C -0.709 176.174 176.870 0.022 0.000 1.048 187 L CA -0.977 53.890 54.840 0.045 0.000 0.855 187 L CB 1.788 43.897 42.059 0.084 0.000 1.466 187 L HN 0.779 nan 8.230 nan 0.000 0.409 188 S N 0.001 115.704 115.700 0.005 0.000 2.786 188 S HA 0.759 5.229 4.470 0.000 0.000 0.307 188 S C 0.001 174.641 174.600 0.067 0.000 1.121 188 S CA -0.035 58.143 58.200 -0.036 0.000 0.975 188 S CB 1.432 64.507 63.200 -0.208 0.000 1.220 188 S HN 1.023 nan 8.310 nan 0.000 0.550 189 S N -0.561 115.177 115.700 0.064 0.000 2.593 189 S HA 0.384 4.854 4.470 0.000 0.000 0.178 189 S C -0.167 174.519 174.600 0.142 0.000 1.114 189 S CA -0.652 57.644 58.200 0.160 0.000 1.199 189 S CB -0.491 62.782 63.200 0.122 0.000 1.564 189 S HN 0.523 nan 8.310 nan 0.000 0.407 190 S N 0.000 115.770 115.700 0.117 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.262 58.200 0.103 0.000 1.107 190 S CB 0.000 63.218 63.200 0.030 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517