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 1jtp_1_M DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.647 176.600 0.079 0.000 0.988 1 K CA 0.000 56.298 56.287 0.019 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 2 V N 5.006 124.942 119.914 0.036 0.000 2.333 2 V HA 0.321 4.441 4.120 0.000 0.000 0.274 2 V C -0.638 175.498 176.094 0.069 0.000 1.028 2 V CA -0.550 61.822 62.300 0.121 0.000 0.851 2 V CB 0.312 32.197 31.823 0.103 0.000 1.000 2 V HN 0.574 nan 8.190 nan 0.000 0.456 3 Y N 2.708 123.038 120.300 0.049 0.000 2.326 3 Y HA 0.502 5.053 4.550 0.000 0.000 0.333 3 Y C 1.234 177.068 175.900 -0.110 0.000 1.240 3 Y CA 0.724 58.788 58.100 -0.060 0.000 1.365 3 Y CB 0.847 39.212 38.460 -0.159 0.000 1.289 3 Y HN 0.688 nan 8.280 nan 0.000 0.548 4 G N 1.625 110.426 108.800 0.001 0.000 2.537 4 G HA2 0.179 4.139 3.960 0.000 0.000 0.273 4 G HA3 0.179 4.139 3.960 0.000 0.000 0.273 4 G C 0.790 175.553 174.900 -0.227 0.000 1.189 4 G CA -0.593 44.485 45.100 -0.036 0.000 0.881 4 G HN 0.808 nan 8.290 nan 0.000 0.535 5 R N -0.513 119.873 120.500 -0.190 0.000 2.070 5 R HA -0.103 4.237 4.340 0.000 0.000 0.233 5 R C 2.290 178.503 176.300 -0.146 0.000 1.137 5 R CA 2.044 57.983 56.100 -0.267 0.000 0.945 5 R CB -0.760 29.626 30.300 0.143 0.000 0.845 5 R HN 0.506 nan 8.270 nan 0.000 0.430 6 c N 0.919 119.489 118.600 -0.050 0.000 2.432 6 c HA -0.006 4.564 4.570 0.000 0.000 0.280 6 c C 2.520 176.595 174.090 -0.026 0.000 1.353 6 c CA 0.693 57.007 56.329 -0.026 0.000 1.766 6 c CB -0.770 41.734 42.510 -0.010 0.000 1.924 6 c HN 0.663 nan 8.230 nan 0.000 0.509 7 E N 0.680 120.869 120.200 -0.018 0.000 2.077 7 E HA -0.240 4.110 4.350 0.000 0.000 0.193 7 E C 2.045 178.695 176.600 0.083 0.000 0.989 7 E CA 1.122 57.551 56.400 0.049 0.000 0.800 7 E CB -0.157 29.586 29.700 0.071 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.744 121.950 121.223 -0.029 0.000 2.056 8 L HA -0.031 4.309 4.340 0.000 0.000 0.207 8 L C 2.273 179.039 176.870 -0.173 0.000 1.078 8 L CA 2.062 56.761 54.840 -0.234 0.000 0.749 8 L CB -0.692 41.082 42.059 -0.476 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.397 122.359 122.820 -0.107 0.000 1.908 9 A HA -0.159 4.161 4.320 0.000 0.000 0.218 9 A C 2.457 180.021 177.584 -0.034 0.000 1.181 9 A CA 1.938 53.951 52.037 -0.040 0.000 0.627 9 A CB -1.201 17.803 19.000 0.007 0.000 0.818 9 A HN 0.568 nan 8.150 nan 0.000 0.445 10 A N -0.229 122.577 122.820 -0.023 0.000 1.902 10 A HA 0.146 4.466 4.320 0.000 0.000 0.217 10 A C 2.512 180.080 177.584 -0.028 0.000 1.181 10 A CA 2.187 54.217 52.037 -0.012 0.000 0.623 10 A CB -1.008 17.995 19.000 0.005 0.000 0.818 10 A HN 1.069 nan 8.150 nan 0.000 0.443 11 A N -0.605 122.191 122.820 -0.040 0.000 1.898 11 A HA -0.085 4.235 4.320 0.000 0.000 0.216 11 A C 2.258 179.773 177.584 -0.116 0.000 1.181 11 A CA 1.741 53.741 52.037 -0.062 0.000 0.620 11 A CB -0.530 18.427 19.000 -0.072 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.917 118.593 119.600 -0.150 0.000 2.213 12 M HA -0.134 4.346 4.480 0.000 0.000 0.263 12 M C 2.253 178.459 176.300 -0.157 0.000 1.062 12 M CA 1.873 57.062 55.300 -0.185 0.000 1.105 12 M CB -0.268 32.228 32.600 -0.173 0.000 1.385 12 M HN 0.469 nan 8.290 nan 0.000 0.417 13 K N 0.577 120.924 120.400 -0.088 0.000 2.062 13 K HA -0.101 4.219 4.320 0.000 0.000 0.205 13 K C 1.980 178.543 176.600 -0.060 0.000 1.051 13 K CA 1.117 57.370 56.287 -0.056 0.000 0.941 13 K CB 0.101 32.595 32.500 -0.011 0.000 0.719 13 K HN 0.216 nan 8.250 nan 0.000 0.440 14 R N 0.306 120.772 120.500 -0.057 0.000 2.120 14 R HA -0.061 4.279 4.340 0.000 0.000 0.234 14 R C 1.850 178.108 176.300 -0.072 0.000 1.123 14 R CA 1.058 57.129 56.100 -0.049 0.000 0.975 14 R CB -0.154 30.124 30.300 -0.038 0.000 0.866 14 R HN 0.220 nan 8.270 nan 0.000 0.446 15 L N -0.253 120.904 121.223 -0.110 0.000 2.612 15 L HA 0.185 4.526 4.340 0.000 0.000 0.230 15 L C 0.893 177.656 176.870 -0.178 0.000 1.140 15 L CA 0.238 54.993 54.840 -0.143 0.000 0.896 15 L CB 0.293 42.245 42.059 -0.178 0.000 1.065 15 L HN 0.447 nan 8.230 nan 0.000 0.447 16 G N -0.067 108.646 108.800 -0.144 0.000 2.136 16 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 16 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 16 G C 0.715 175.498 174.900 -0.195 0.000 0.989 16 G CA 0.185 45.210 45.100 -0.126 0.000 0.682 16 G HN 0.335 nan 8.290 nan 0.000 0.522 17 L N 0.845 121.868 121.223 -0.333 0.000 2.341 17 L HA 0.132 4.472 4.340 0.000 0.000 0.214 17 L C 1.209 177.955 176.870 -0.206 0.000 1.115 17 L CA 0.582 55.071 54.840 -0.585 0.000 0.820 17 L CB -0.251 41.178 42.059 -1.050 0.000 0.944 17 L HN 0.499 nan 8.230 nan 0.000 0.452 18 D N 0.928 121.310 120.400 -0.031 0.000 2.426 18 D HA -0.136 4.504 4.640 0.000 0.000 0.261 18 D C 0.058 176.465 176.300 0.178 0.000 1.245 18 D CA 0.254 54.328 54.000 0.123 0.000 0.917 18 D CB 0.241 41.093 40.800 0.087 0.000 1.123 18 D HN 0.118 nan 8.370 nan 0.000 0.508 19 N N 0.627 119.498 118.700 0.286 0.000 2.782 19 N HA -0.261 4.479 4.740 0.000 0.000 0.251 19 N C -0.594 175.064 175.510 0.246 0.000 1.101 19 N CA 0.346 53.541 53.050 0.243 0.000 0.764 19 N CB -1.942 36.624 38.487 0.131 0.000 1.122 19 N HN 0.680 nan 8.380 nan 0.000 0.561 20 Y N 2.177 122.608 120.300 0.219 0.000 2.544 20 Y HA 0.097 4.647 4.550 0.000 0.000 0.330 20 Y C 1.382 177.478 175.900 0.327 0.000 1.136 20 Y CA 0.671 58.865 58.100 0.157 0.000 1.417 20 Y CB 0.323 38.758 38.460 -0.042 0.000 1.229 20 Y HN 0.134 nan 8.280 nan 0.000 0.532 21 R N 3.796 124.078 120.500 -0.363 0.000 3.758 21 R HA -0.249 4.091 4.340 0.000 0.000 0.299 21 R C 1.055 177.296 176.300 -0.100 0.000 1.182 21 R CA 0.871 56.859 56.100 -0.187 0.000 0.809 21 R CB -2.104 28.156 30.300 -0.067 0.000 1.249 21 R HN 1.357 nan 8.270 nan 0.000 0.497 22 G N -1.421 107.345 108.800 -0.057 0.000 2.176 22 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 22 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 22 G C -0.172 174.645 174.900 -0.138 0.000 0.979 22 G CA 0.363 45.387 45.100 -0.128 0.000 0.641 22 G HN 0.361 nan 8.290 nan 0.000 0.530 23 Y N 2.787 123.191 120.300 0.173 0.000 2.504 23 Y HA 0.491 5.041 4.550 0.000 0.000 0.351 23 Y C 1.364 177.446 175.900 0.304 0.000 0.988 23 Y CA -0.227 57.966 58.100 0.155 0.000 1.239 23 Y CB 0.733 39.178 38.460 -0.026 0.000 1.128 23 Y HN 0.390 nan 8.280 nan 0.000 0.525 24 S N 2.516 118.402 115.700 0.310 0.000 2.573 24 S HA -0.036 4.434 4.470 0.000 0.000 0.277 24 S C 1.286 176.123 174.600 0.395 0.000 1.346 24 S CA -0.775 57.606 58.200 0.302 0.000 1.034 24 S CB 0.737 64.070 63.200 0.222 0.000 0.879 24 S HN 0.761 nan 8.310 nan 0.000 0.528 25 L N 3.265 124.713 121.223 0.375 0.000 2.034 25 L HA -0.043 4.297 4.340 0.000 0.000 0.217 25 L C 2.513 179.597 176.870 0.355 0.000 1.077 25 L CA 2.622 57.697 54.840 0.392 0.000 0.769 25 L CB -1.519 40.682 42.059 0.237 0.000 0.890 25 L HN 1.028 nan 8.230 nan 0.000 0.435 26 G N -1.114 107.864 108.800 0.297 0.000 2.485 26 G HA2 -0.328 3.633 3.960 0.000 0.000 0.221 26 G HA3 -0.328 3.633 3.960 0.000 0.000 0.221 26 G C 1.477 176.522 174.900 0.241 0.000 1.115 26 G CA 0.902 46.175 45.100 0.289 0.000 0.751 26 G HN 0.511 nan 8.290 nan 0.000 0.567 27 N N 0.356 119.155 118.700 0.166 0.000 2.069 27 N HA -0.132 4.608 4.740 0.000 0.000 0.191 27 N C 1.992 177.371 175.510 -0.217 0.000 1.031 27 N CA 1.469 54.532 53.050 0.021 0.000 0.852 27 N CB -0.334 38.015 38.487 -0.229 0.000 1.018 27 N HN 0.616 nan 8.380 nan 0.000 0.423 28 W N 1.129 122.390 121.300 -0.065 0.000 2.388 28 W HA -0.006 4.654 4.660 -0.000 0.000 0.294 28 W C 2.360 178.784 176.519 -0.157 0.000 1.212 28 W CA -0.011 57.201 57.345 -0.222 0.000 1.271 28 W CB -0.818 28.516 29.460 -0.211 0.000 1.126 28 W HN -0.189 nan 8.180 nan 0.000 0.535 29 V N -0.342 119.658 119.914 0.143 0.000 2.358 29 V HA -0.312 3.808 4.120 0.000 0.000 0.246 29 V C 2.220 178.287 176.094 -0.046 0.000 1.047 29 V CA 1.727 64.093 62.300 0.109 0.000 1.035 29 V CB -1.193 30.743 31.823 0.189 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.541 119.043 118.600 -0.162 0.000 2.432 30 c HA -0.129 4.441 4.570 0.000 0.000 0.277 30 c C 3.109 177.059 174.090 -0.234 0.000 1.249 30 c CA 0.979 57.018 56.329 -0.484 0.000 1.725 30 c CB -1.204 41.198 42.510 -0.181 0.000 2.028 30 c HN 0.581 nan 8.230 nan 0.000 0.477 31 A N 0.341 123.108 122.820 -0.087 0.000 1.908 31 A HA 0.061 4.381 4.320 0.000 0.000 0.218 31 A C 2.478 179.960 177.584 -0.169 0.000 1.181 31 A CA 2.373 54.346 52.037 -0.106 0.000 0.627 31 A CB -1.178 17.591 19.000 -0.385 0.000 0.818 31 A HN 0.868 nan 8.150 nan 0.000 0.445 32 A N 0.060 122.785 122.820 -0.158 0.000 1.902 32 A HA -0.156 4.164 4.320 0.000 0.000 0.217 32 A C 2.059 179.484 177.584 -0.264 0.000 1.181 32 A CA 2.423 54.412 52.037 -0.080 0.000 0.623 32 A CB -0.442 18.622 19.000 0.106 0.000 0.818 32 A HN 0.503 nan 8.150 nan 0.000 0.443 33 K N -0.399 119.646 120.400 -0.592 0.000 2.032 33 K HA -0.134 4.186 4.320 0.000 0.000 0.209 33 K C 1.162 177.124 176.600 -1.062 0.000 1.048 33 K CA 1.984 57.452 56.287 -1.365 0.000 0.927 33 K CB -0.704 30.645 32.500 -1.919 0.000 0.712 33 K HN 0.374 nan 8.250 nan 0.000 0.441 34 F N 0.865 120.571 119.950 -0.407 0.000 2.789 34 F HA 0.167 4.694 4.527 0.000 0.000 0.300 34 F C 1.920 177.640 175.800 -0.133 0.000 1.132 34 F CA 0.349 58.205 58.000 -0.239 0.000 1.404 34 F CB 0.210 39.094 39.000 -0.193 0.000 1.114 34 F HN 0.083 nan 8.300 nan 0.000 0.584 35 E N -0.508 119.675 120.200 -0.028 0.000 2.127 35 E HA 0.011 4.361 4.350 0.000 0.000 0.191 35 E C 1.854 178.451 176.600 -0.004 0.000 0.964 35 E CA 1.397 57.819 56.400 0.037 0.000 0.832 35 E CB -0.137 29.613 29.700 0.083 0.000 0.790 35 E HN 0.351 nan 8.360 nan 0.000 0.465 36 S N -0.400 115.261 115.700 -0.064 0.000 2.787 36 S HA 0.105 4.575 4.470 0.000 0.000 0.255 36 S C 0.483 175.025 174.600 -0.097 0.000 1.051 36 S CA 0.071 58.248 58.200 -0.037 0.000 1.124 36 S CB 0.227 63.446 63.200 0.031 0.000 1.104 36 S HN 0.057 nan 8.310 nan 0.000 0.623 37 N N 1.294 119.819 118.700 -0.292 0.000 2.735 37 N HA -0.228 4.512 4.740 0.000 0.000 0.248 37 N C -0.458 174.928 175.510 -0.207 0.000 1.083 37 N CA 0.919 53.706 53.050 -0.439 0.000 0.703 37 N CB -2.346 36.004 38.487 -0.228 0.000 1.005 37 N HN 0.578 nan 8.380 nan 0.000 0.550 38 F N -3.856 116.061 119.950 -0.056 0.000 2.953 38 F HA -0.265 4.262 4.527 -0.000 0.000 0.292 38 F C 0.761 176.621 175.800 0.100 0.000 0.747 38 F CA 0.725 58.735 58.000 0.016 0.000 1.222 38 F CB -2.216 36.814 39.000 0.051 0.000 1.457 38 F HN 0.450 nan 8.300 nan 0.000 0.383 39 N N 0.922 119.761 118.700 0.231 0.000 2.457 39 N HA 0.318 5.058 4.740 0.000 0.000 0.250 39 N C 1.096 176.723 175.510 0.194 0.000 0.982 39 N CA 0.518 53.687 53.050 0.200 0.000 0.941 39 N CB 1.104 39.674 38.487 0.137 0.000 1.120 39 N HN 0.196 nan 8.380 nan 0.000 0.505 40 T N -0.037 114.657 114.554 0.233 0.000 3.025 40 T HA -0.141 4.209 4.350 0.000 0.000 0.270 40 T C 1.104 175.920 174.700 0.193 0.000 1.126 40 T CA 1.139 63.362 62.100 0.205 0.000 1.105 40 T CB -0.315 68.698 68.868 0.241 0.000 0.884 40 T HN 0.601 nan 8.240 nan 0.000 0.522 41 H N 0.660 119.796 119.070 0.110 0.000 2.549 41 H HA 0.629 5.185 4.556 0.000 0.000 0.279 41 H C 0.830 176.213 175.328 0.091 0.000 1.018 41 H CA -0.023 56.085 56.048 0.100 0.000 1.175 41 H CB -0.090 29.720 29.762 0.080 0.000 1.485 41 H HN 0.506 nan 8.280 nan 0.000 0.543 42 A N 1.487 124.375 122.820 0.114 0.000 2.540 42 A HA 0.292 4.612 4.320 0.000 0.000 0.239 42 A C 0.473 178.057 177.584 0.000 0.000 1.061 42 A CA 0.682 52.759 52.037 0.066 0.000 0.758 42 A CB -0.119 18.917 19.000 0.060 0.000 0.991 42 A HN 0.484 nan 8.150 nan 0.000 0.502 43 T N -0.261 114.271 114.554 -0.035 0.000 2.916 43 T HA 0.611 4.961 4.350 0.000 0.000 0.305 43 T C -0.930 173.700 174.700 -0.117 0.000 1.119 43 T CA -0.869 61.145 62.100 -0.142 0.000 1.008 43 T CB 1.546 70.296 68.868 -0.195 0.000 1.129 43 T HN 0.659 nan 8.240 nan 0.000 0.480 44 N N 0.641 119.240 118.700 -0.169 0.000 2.519 44 N HA 0.332 5.072 4.740 0.000 0.000 0.286 44 N C -0.867 174.569 175.510 -0.122 0.000 1.079 44 N CA -0.635 52.355 53.050 -0.100 0.000 0.878 44 N CB 1.404 39.861 38.487 -0.050 0.000 1.375 44 N HN 0.534 nan 8.380 nan 0.000 0.514 45 R N 2.384 122.830 120.500 -0.089 0.000 2.347 45 R HA 0.283 4.623 4.340 0.000 0.000 0.304 45 R C -0.352 175.927 176.300 -0.036 0.000 1.072 45 R CA -0.313 55.745 56.100 -0.070 0.000 0.980 45 R CB 0.354 30.627 30.300 -0.044 0.000 0.986 45 R HN 0.578 nan 8.270 nan 0.000 0.448 46 N N 0.488 119.174 118.700 -0.023 0.000 2.477 46 N HA 0.072 4.812 4.740 0.000 0.000 0.284 46 N C 1.083 176.596 175.510 0.006 0.000 1.182 46 N CA -0.268 52.782 53.050 0.000 0.000 0.949 46 N CB 1.517 40.015 38.487 0.018 0.000 1.204 46 N HN 0.517 nan 8.380 nan 0.000 0.526 47 T N -2.978 111.583 114.554 0.012 0.000 3.007 47 T HA -0.153 4.197 4.350 0.000 0.000 0.270 47 T C 0.770 175.479 174.700 0.014 0.000 1.107 47 T CA 0.925 63.032 62.100 0.012 0.000 1.118 47 T CB -0.208 68.668 68.868 0.013 0.000 0.889 47 T HN 0.603 nan 8.240 nan 0.000 0.506 48 D N 0.619 121.032 120.400 0.021 0.000 2.325 48 D HA 0.224 4.864 4.640 0.000 0.000 0.225 48 D C 1.612 177.918 176.300 0.011 0.000 1.096 48 D CA 0.453 54.465 54.000 0.020 0.000 0.844 48 D CB -0.549 40.273 40.800 0.036 0.000 0.925 48 D HN 0.553 nan 8.370 nan 0.000 0.513 49 G N 0.477 109.282 108.800 0.009 0.000 2.225 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 49 G C 0.524 175.431 174.900 0.013 0.000 0.988 49 G CA 0.537 45.640 45.100 0.006 0.000 0.625 49 G HN 0.806 nan 8.290 nan 0.000 0.527 50 S N -0.599 115.114 115.700 0.022 0.000 2.661 50 S HA 0.767 5.237 4.470 0.000 0.000 0.265 50 S C -0.034 174.575 174.600 0.014 0.000 1.225 50 S CA 0.717 58.942 58.200 0.042 0.000 0.986 50 S CB 2.053 65.296 63.200 0.072 0.000 1.008 50 S HN 0.769 nan 8.310 nan 0.000 0.565 51 T N 1.137 115.695 114.554 0.006 0.000 2.933 51 T HA 0.436 4.786 4.350 0.000 0.000 0.305 51 T C -1.831 172.740 174.700 -0.215 0.000 1.092 51 T CA -0.685 61.299 62.100 -0.193 0.000 1.008 51 T CB 1.460 70.075 68.868 -0.422 0.000 1.102 51 T HN 0.615 nan 8.240 nan 0.000 0.469 52 D N 1.847 122.114 120.400 -0.222 0.000 2.225 52 D HA 0.390 5.030 4.640 0.000 0.000 0.248 52 D C -0.841 175.336 176.300 -0.205 0.000 1.096 52 D CA 0.100 54.059 54.000 -0.069 0.000 0.863 52 D CB 0.835 41.639 40.800 0.007 0.000 1.156 52 D HN 0.400 nan 8.370 nan 0.000 0.450 53 Y N 0.526 120.866 120.300 0.066 0.000 2.393 53 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 53 Y C 1.200 177.124 175.900 0.040 0.000 0.988 53 Y CA -0.281 57.839 58.100 0.035 0.000 1.078 53 Y CB 2.083 40.559 38.460 0.028 0.000 1.203 53 Y HN 0.635 nan 8.280 nan 0.000 0.453 54 G N 1.949 110.859 108.800 0.182 0.000 2.681 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 54 G C 0.580 175.545 174.900 0.109 0.000 1.353 54 G CA -0.076 45.102 45.100 0.130 0.000 0.872 54 G HN 0.838 nan 8.290 nan 0.000 0.557 55 I N -0.251 120.376 120.570 0.093 0.000 2.454 55 I HA 0.019 4.189 4.170 0.000 0.000 0.254 55 I C 1.996 178.151 176.117 0.063 0.000 1.156 55 I CA 1.471 62.817 61.300 0.076 0.000 1.433 55 I CB -0.126 37.896 38.000 0.036 0.000 1.082 55 I HN 0.370 nan 8.210 nan 0.000 0.432 56 L N 0.350 121.631 121.223 0.096 0.000 2.857 56 L HA 0.186 4.526 4.340 0.000 0.000 0.249 56 L C 0.023 177.076 176.870 0.305 0.000 1.172 56 L CA -0.159 54.777 54.840 0.160 0.000 0.980 56 L CB 0.223 42.382 42.059 0.167 0.000 1.299 56 L HN 0.189 nan 8.230 nan 0.000 0.535 57 Q N 1.179 121.099 119.800 0.200 0.000 2.443 57 Q HA -0.182 4.158 4.340 0.000 0.000 0.337 57 Q C -0.256 175.856 176.000 0.187 0.000 1.401 57 Q CA 1.010 56.919 55.803 0.176 0.000 0.943 57 Q CB -1.614 27.214 28.738 0.151 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.070 121.762 120.570 0.203 0.000 2.441 58 I HA 0.102 4.272 4.170 0.000 0.000 0.287 58 I C 1.237 177.536 176.117 0.303 0.000 1.049 58 I CA -0.145 61.263 61.300 0.179 0.000 1.381 58 I CB 0.714 38.795 38.000 0.135 0.000 1.409 58 I HN 0.153 nan 8.210 nan 0.000 0.523 59 N N 3.990 122.915 118.700 0.375 0.000 2.488 59 N HA 0.005 4.745 4.740 0.000 0.000 0.274 59 N C 0.969 176.731 175.510 0.420 0.000 1.111 59 N CA -0.055 53.230 53.050 0.391 0.000 0.974 59 N CB 1.281 39.997 38.487 0.382 0.000 1.089 59 N HN 0.716 nan 8.380 nan 0.000 0.465 60 S N 3.330 119.231 115.700 0.335 0.000 2.561 60 S HA -0.041 4.429 4.470 0.000 0.000 0.225 60 S C 1.576 176.231 174.600 0.090 0.000 0.977 60 S CA 0.306 58.658 58.200 0.254 0.000 0.926 60 S CB 0.047 63.446 63.200 0.332 0.000 0.769 60 S HN 0.687 nan 8.310 nan 0.000 0.533 61 R N -0.964 119.569 120.500 0.054 0.000 2.246 61 R HA 0.141 4.481 4.340 0.000 0.000 0.199 61 R C 0.788 176.761 176.300 -0.545 0.000 0.984 61 R CA 0.811 56.771 56.100 -0.233 0.000 1.015 61 R CB 0.064 30.204 30.300 -0.266 0.000 0.930 61 R HN 0.589 nan 8.270 nan 0.000 0.475 62 W N -2.265 118.901 121.300 -0.225 0.000 3.471 62 W HA 0.239 4.899 4.660 0.000 0.000 0.230 62 W C 1.069 177.177 176.519 -0.685 0.000 1.105 62 W CA -0.499 56.507 57.345 -0.564 0.000 1.631 62 W CB -0.325 28.575 29.460 -0.933 0.000 0.848 62 W HN -0.015 nan 8.180 nan 0.000 0.766 63 W N 0.154 121.581 121.300 0.212 0.000 2.808 63 W HA 0.267 4.927 4.660 0.000 0.000 0.266 63 W C 0.831 177.384 176.519 0.057 0.000 1.247 63 W CA 0.254 57.668 57.345 0.115 0.000 1.440 63 W CB -0.164 29.352 29.460 0.093 0.000 1.040 63 W HN -0.280 nan 8.180 nan 0.000 0.606 64 c N -0.992 117.736 118.600 0.213 0.000 3.285 64 c HA 0.696 5.266 4.570 0.000 0.000 0.320 64 c C -0.779 173.326 174.090 0.025 0.000 1.411 64 c CA -1.295 55.090 56.329 0.093 0.000 1.429 64 c CB 1.112 43.652 42.510 0.050 0.000 1.812 64 c HN 0.147 nan 8.230 nan 0.000 0.454 65 N N 0.462 119.148 118.700 -0.025 0.000 2.407 65 N HA 0.517 5.257 4.740 0.000 0.000 0.277 65 N C -0.258 175.218 175.510 -0.058 0.000 0.995 65 N CA -0.134 52.896 53.050 -0.034 0.000 0.903 65 N CB 1.281 39.747 38.487 -0.035 0.000 1.218 65 N HN 0.861 nan 8.380 nan 0.000 0.487 66 D N 2.140 122.526 120.400 -0.023 0.000 2.469 66 D HA 0.198 4.838 4.640 0.000 0.000 0.213 66 D C 1.065 177.371 176.300 0.011 0.000 1.135 66 D CA 0.232 54.223 54.000 -0.015 0.000 0.834 66 D CB -0.340 40.497 40.800 0.062 0.000 1.009 66 D HN 0.719 nan 8.370 nan 0.000 0.507 67 G N 1.290 110.090 108.800 -0.001 0.000 2.175 67 G HA2 -0.414 3.546 3.960 0.000 0.000 0.265 67 G HA3 -0.414 3.546 3.960 0.000 0.000 0.265 67 G C 1.160 176.062 174.900 0.003 0.000 0.979 67 G CA 0.496 45.593 45.100 -0.005 0.000 0.663 67 G HN 0.448 nan 8.290 nan 0.000 0.533 68 R N -0.026 120.486 120.500 0.019 0.000 2.300 68 R HA 0.165 4.505 4.340 0.000 0.000 0.199 68 R C 0.797 177.097 176.300 0.001 0.000 0.920 68 R CA 1.221 57.333 56.100 0.019 0.000 1.046 68 R CB 0.278 30.604 30.300 0.043 0.000 0.984 68 R HN 0.560 nan 8.270 nan 0.000 0.493 69 T N -0.913 113.632 114.554 -0.015 0.000 3.226 69 T HA 0.334 4.684 4.350 0.000 0.000 0.378 69 T C -2.736 171.927 174.700 -0.061 0.000 1.380 69 T CA -2.141 59.935 62.100 -0.039 0.000 1.396 69 T CB 1.480 70.317 68.868 -0.053 0.000 1.044 69 T HN -0.224 nan 8.240 nan 0.000 0.586 70 P HA 0.312 nan 4.420 nan 0.000 0.261 70 P C 1.288 178.540 177.300 -0.080 0.000 1.173 70 P CA 1.322 64.387 63.100 -0.057 0.000 0.760 70 P CB 0.152 31.826 31.700 -0.042 0.000 0.783 71 G N 1.593 110.339 108.800 -0.090 0.000 2.194 71 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 71 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 71 G C 0.441 175.240 174.900 -0.169 0.000 0.987 71 G CA 0.206 45.238 45.100 -0.113 0.000 0.635 71 G HN 0.819 nan 8.290 nan 0.000 0.520 72 S N -0.209 115.380 115.700 -0.185 0.000 2.624 72 S HA 0.688 5.159 4.470 0.000 0.000 0.263 72 S C 0.357 174.796 174.600 -0.269 0.000 1.287 72 S CA 0.126 58.157 58.200 -0.282 0.000 0.990 72 S CB 1.540 64.586 63.200 -0.257 0.000 0.950 72 S HN 0.507 nan 8.310 nan 0.000 0.561 73 K N 0.555 120.733 120.400 -0.370 0.000 2.090 73 K HA 0.385 4.705 4.320 0.000 0.000 0.249 73 K C -0.470 176.022 176.600 -0.180 0.000 0.995 73 K CA -0.642 55.482 56.287 -0.270 0.000 0.914 73 K CB 0.360 32.667 32.500 -0.323 0.000 1.057 73 K HN 0.627 nan 8.250 nan 0.000 0.462 74 N N 2.142 120.778 118.700 -0.107 0.000 2.752 74 N HA 0.142 4.882 4.740 0.000 0.000 0.260 74 N C -0.140 175.375 175.510 0.007 0.000 1.562 74 N CA -0.055 52.977 53.050 -0.031 0.000 0.788 74 N CB 0.114 38.588 38.487 -0.022 0.000 1.192 74 N HN 0.557 nan 8.380 nan 0.000 0.503 75 L N -0.493 120.729 121.223 -0.001 0.000 2.362 75 L HA -0.004 4.336 4.340 0.000 0.000 0.219 75 L C 1.366 178.368 176.870 0.220 0.000 1.134 75 L CA 0.751 55.631 54.840 0.067 0.000 0.807 75 L CB -0.045 41.958 42.059 -0.093 0.000 0.927 75 L HN 0.460 nan 8.230 nan 0.000 0.447 76 c N -0.523 118.238 118.600 0.268 0.000 2.791 76 c HA 0.164 4.734 4.570 0.000 0.000 0.270 76 c C 1.311 175.469 174.090 0.112 0.000 1.257 76 c CA -0.471 55.987 56.329 0.216 0.000 1.699 76 c CB -1.508 41.139 42.510 0.228 0.000 1.904 76 c HN 0.722 nan 8.230 nan 0.000 0.603 77 N N 1.090 119.841 118.700 0.086 0.000 2.714 77 N HA -0.190 4.550 4.740 0.000 0.000 0.253 77 N C -0.536 174.992 175.510 0.029 0.000 1.024 77 N CA 1.121 54.197 53.050 0.043 0.000 0.726 77 N CB -1.283 37.227 38.487 0.038 0.000 0.908 77 N HN 0.753 nan 8.380 nan 0.000 0.542 78 I N -4.259 116.328 120.570 0.028 0.000 3.195 78 I HA 0.762 4.932 4.170 0.000 0.000 0.313 78 I C -2.704 173.401 176.117 -0.020 0.000 1.237 78 I CA -2.315 58.988 61.300 0.004 0.000 0.963 78 I CB 2.635 40.640 38.000 0.007 0.000 1.278 78 I HN -0.219 nan 8.210 nan 0.000 0.460 79 P HA 0.240 nan 4.420 nan 0.000 0.288 79 P C 0.266 177.480 177.300 -0.143 0.000 1.267 79 P CA -0.372 62.680 63.100 -0.079 0.000 0.815 79 P CB 1.738 33.399 31.700 -0.066 0.000 0.989 80 c N 1.464 119.913 118.600 -0.251 0.000 2.410 80 c HA -0.131 4.440 4.570 0.000 0.000 0.281 80 c C 2.896 176.691 174.090 -0.492 0.000 1.318 80 c CA 1.802 57.830 56.329 -0.502 0.000 1.776 80 c CB -1.926 39.938 42.510 -1.075 0.000 1.942 80 c HN 0.691 nan 8.230 nan 0.000 0.508 81 S N 2.056 117.569 115.700 -0.312 0.000 2.400 81 S HA -0.137 4.333 4.470 0.000 0.000 0.232 81 S C 1.967 176.508 174.600 -0.100 0.000 1.025 81 S CA 1.316 59.411 58.200 -0.176 0.000 0.993 81 S CB -0.570 62.575 63.200 -0.091 0.000 0.808 81 S HN 0.672 nan 8.310 nan 0.000 0.478 82 A N 1.660 124.427 122.820 -0.088 0.000 2.076 82 A HA 0.165 4.485 4.320 0.000 0.000 0.220 82 A C 2.092 179.659 177.584 -0.028 0.000 1.160 82 A CA 1.071 53.083 52.037 -0.042 0.000 0.653 82 A CB -0.754 18.225 19.000 -0.035 0.000 0.801 82 A HN 0.587 nan 8.150 nan 0.000 0.455 83 L N -1.052 120.140 121.223 -0.052 0.000 2.599 83 L HA 0.123 4.463 4.340 0.000 0.000 0.230 83 L C 1.020 177.910 176.870 0.033 0.000 1.141 83 L CA 0.192 55.031 54.840 -0.001 0.000 0.877 83 L CB -0.089 41.980 42.059 0.017 0.000 1.009 83 L HN 0.326 nan 8.230 nan 0.000 0.447 84 L N -0.690 120.540 121.223 0.012 0.000 2.910 84 L HA 0.179 4.519 4.340 0.000 0.000 0.252 84 L C 0.879 177.808 176.870 0.098 0.000 1.195 84 L CA -0.273 54.585 54.840 0.030 0.000 1.003 84 L CB 0.143 42.162 42.059 -0.067 0.000 1.328 84 L HN 0.170 nan 8.230 nan 0.000 0.540 85 S N -2.204 113.546 115.700 0.083 0.000 2.652 85 S HA 0.247 4.717 4.470 0.000 0.000 0.270 85 S C 1.193 175.870 174.600 0.128 0.000 1.243 85 S CA -0.588 57.670 58.200 0.096 0.000 0.999 85 S CB 1.887 65.122 63.200 0.059 0.000 0.973 85 S HN 0.065 nan 8.310 nan 0.000 0.544 86 S N 0.412 116.183 115.700 0.119 0.000 2.399 86 S HA -0.054 4.417 4.470 0.000 0.000 0.231 86 S C 0.653 175.370 174.600 0.195 0.000 1.022 86 S CA 0.946 59.228 58.200 0.136 0.000 0.983 86 S CB -0.409 62.826 63.200 0.058 0.000 0.803 86 S HN 0.825 nan 8.310 nan 0.000 0.480 87 D N 1.464 121.939 120.400 0.125 0.000 2.295 87 D HA 0.114 4.755 4.640 0.000 0.000 0.248 87 D C 0.980 177.320 176.300 0.066 0.000 1.154 87 D CA -0.272 53.791 54.000 0.105 0.000 0.857 87 D CB 0.814 41.647 40.800 0.055 0.000 1.117 87 D HN 0.315 nan 8.370 nan 0.000 0.468 88 I N 1.097 121.682 120.570 0.026 0.000 3.646 88 I HA -0.026 4.144 4.170 0.000 0.000 0.301 88 I C 1.261 177.335 176.117 -0.072 0.000 1.276 88 I CA -0.198 61.069 61.300 -0.055 0.000 1.254 88 I CB -0.124 37.762 38.000 -0.190 0.000 1.020 88 I HN 0.102 nan 8.210 nan 0.000 0.473 89 T N 2.046 116.570 114.554 -0.050 0.000 2.624 89 T HA -0.245 4.106 4.350 0.000 0.000 0.268 89 T C 2.162 176.823 174.700 -0.066 0.000 1.041 89 T CA 2.250 64.311 62.100 -0.065 0.000 1.159 89 T CB -0.276 68.566 68.868 -0.043 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.434 90 A N 1.040 123.836 122.820 -0.040 0.000 1.877 90 A HA -0.109 4.211 4.320 0.000 0.000 0.216 90 A C 2.652 180.214 177.584 -0.038 0.000 1.186 90 A CA 2.092 54.110 52.037 -0.032 0.000 0.620 90 A CB -0.965 18.026 19.000 -0.016 0.000 0.822 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 S N -0.604 115.075 115.700 -0.036 0.000 2.368 91 S HA -0.131 4.339 4.470 0.000 0.000 0.225 91 S C 1.924 176.477 174.600 -0.077 0.000 1.030 91 S CA 1.472 59.654 58.200 -0.029 0.000 0.999 91 S CB -0.431 62.757 63.200 -0.020 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.827 122.659 119.914 -0.136 0.000 2.295 92 V HA -0.156 3.964 4.120 0.000 0.000 0.246 92 V C 2.152 178.099 176.094 -0.246 0.000 1.049 92 V CA 1.526 63.687 62.300 -0.232 0.000 1.024 92 V CB -0.750 30.910 31.823 -0.272 0.000 0.648 92 V HN 0.423 nan 8.190 nan 0.000 0.447 93 N N -0.579 118.017 118.700 -0.174 0.000 2.166 93 N HA -0.182 4.558 4.740 0.000 0.000 0.186 93 N C 1.854 177.294 175.510 -0.116 0.000 1.019 93 N CA 1.774 54.732 53.050 -0.153 0.000 0.856 93 N CB -0.740 37.691 38.487 -0.093 0.000 0.993 93 N HN 0.566 nan 8.380 nan 0.000 0.426 94 c N 0.873 119.427 118.600 -0.078 0.000 2.466 94 c HA 0.187 4.758 4.570 0.000 0.000 0.278 94 c C 2.777 176.799 174.090 -0.113 0.000 1.288 94 c CA 0.865 57.161 56.329 -0.056 0.000 1.722 94 c CB -1.194 41.308 42.510 -0.013 0.000 2.017 94 c HN 0.462 nan 8.230 nan 0.000 0.488 95 A N 0.383 123.166 122.820 -0.061 0.000 1.948 95 A HA -0.230 4.090 4.320 0.000 0.000 0.220 95 A C 2.203 179.806 177.584 0.031 0.000 1.177 95 A CA 2.004 54.103 52.037 0.104 0.000 0.636 95 A CB -0.608 18.434 19.000 0.069 0.000 0.815 95 A HN 0.769 nan 8.150 nan 0.000 0.449 96 K N -0.610 119.662 120.400 -0.214 0.000 2.057 96 K HA -0.155 4.165 4.320 0.000 0.000 0.207 96 K C 2.217 178.832 176.600 0.025 0.000 1.049 96 K CA 1.649 57.756 56.287 -0.300 0.000 0.931 96 K CB -0.128 31.995 32.500 -0.627 0.000 0.714 96 K HN 0.541 nan 8.250 nan 0.000 0.440 97 K N 1.266 121.658 120.400 -0.013 0.000 2.097 97 K HA -0.087 4.233 4.320 0.000 0.000 0.205 97 K C 1.952 178.545 176.600 -0.012 0.000 1.050 97 K CA 1.001 57.321 56.287 0.056 0.000 0.938 97 K CB 0.003 32.558 32.500 0.092 0.000 0.718 97 K HN 0.031 nan 8.250 nan 0.000 0.442 98 I N 1.054 121.453 120.570 -0.286 0.000 2.179 98 I HA -0.240 3.930 4.170 0.000 0.000 0.242 98 I C 2.283 178.284 176.117 -0.195 0.000 1.088 98 I CA 1.301 62.222 61.300 -0.632 0.000 1.357 98 I CB -0.333 36.995 38.000 -1.121 0.000 1.051 98 I HN 0.243 nan 8.210 nan 0.000 0.409 99 A N -0.505 122.366 122.820 0.086 0.000 2.209 99 A HA -0.064 4.256 4.320 0.000 0.000 0.212 99 A C 2.206 179.926 177.584 0.226 0.000 1.158 99 A CA 1.243 53.420 52.037 0.234 0.000 0.742 99 A CB -0.371 18.942 19.000 0.523 0.000 0.790 99 A HN 0.375 nan 8.150 nan 0.000 0.472 100 S N -0.781 115.039 115.700 0.201 0.000 2.575 100 S HA 0.134 4.604 4.470 0.000 0.000 0.215 100 S C 1.791 176.469 174.600 0.130 0.000 0.966 100 S CA 0.333 58.639 58.200 0.177 0.000 0.911 100 S CB 0.153 63.469 63.200 0.194 0.000 0.780 100 S HN 0.709 nan 8.310 nan 0.000 0.514 101 G N 1.199 110.072 108.800 0.121 0.000 2.535 101 G HA2 0.258 4.218 3.960 0.000 0.000 0.218 101 G HA3 0.258 4.218 3.960 0.000 0.000 0.218 101 G C 1.042 175.991 174.900 0.082 0.000 1.122 101 G CA 0.771 45.944 45.100 0.123 0.000 0.769 101 G HN 0.710 nan 8.290 nan 0.000 0.549 102 G N -0.646 108.198 108.800 0.074 0.000 2.336 102 G HA2 -0.198 3.762 3.960 0.000 0.000 0.194 102 G HA3 -0.198 3.762 3.960 0.000 0.000 0.194 102 G C 0.641 175.575 174.900 0.057 0.000 0.999 102 G CA 0.202 45.338 45.100 0.059 0.000 0.669 102 G HN 0.344 nan 8.290 nan 0.000 0.482 103 N N 1.150 119.883 118.700 0.055 0.000 2.238 103 N HA 0.389 5.129 4.740 0.000 0.000 0.235 103 N C 1.413 176.972 175.510 0.081 0.000 1.209 103 N CA 1.214 54.301 53.050 0.062 0.000 0.879 103 N CB 1.348 39.856 38.487 0.035 0.000 1.136 103 N HN 1.152 nan 8.380 nan 0.000 0.517 104 G N 1.955 110.819 108.800 0.106 0.000 2.582 104 G HA2 -0.354 3.606 3.960 0.000 0.000 0.288 104 G HA3 -0.354 3.606 3.960 0.000 0.000 0.288 104 G C 0.859 175.672 174.900 -0.145 0.000 1.247 104 G CA 0.413 45.590 45.100 0.129 0.000 0.972 104 G HN 0.277 nan 8.290 nan 0.000 0.557 105 M N 1.509 120.708 119.600 -0.668 0.000 2.659 105 M HA 0.030 4.510 4.480 0.000 0.000 0.243 105 M C 2.017 178.078 176.300 -0.397 0.000 1.111 105 M CA 0.505 55.240 55.300 -0.941 0.000 1.070 105 M CB -0.363 30.709 32.600 -2.545 0.000 1.525 105 M HN 0.470 nan 8.290 nan 0.000 0.517 106 N N 1.147 119.805 118.700 -0.070 0.000 2.443 106 N HA -0.097 4.643 4.740 0.000 0.000 0.184 106 N C 1.591 177.164 175.510 0.104 0.000 1.037 106 N CA 1.115 54.299 53.050 0.223 0.000 0.896 106 N CB -0.023 38.584 38.487 0.200 0.000 0.959 106 N HN 0.369 nan 8.380 nan 0.000 0.442 107 A N 0.070 122.862 122.820 -0.046 0.000 2.125 107 A HA -0.103 4.217 4.320 0.000 0.000 0.219 107 A C 0.651 178.066 177.584 -0.282 0.000 1.156 107 A CA 0.485 52.379 52.037 -0.238 0.000 0.671 107 A CB -0.186 18.518 19.000 -0.493 0.000 0.794 107 A HN 0.294 nan 8.150 nan 0.000 0.459 108 W N 0.136 121.402 121.300 -0.056 0.000 2.283 108 W HA 0.376 5.036 4.660 0.000 0.000 0.317 108 W C 0.522 177.101 176.519 0.100 0.000 1.042 108 W CA -0.798 56.550 57.345 0.004 0.000 1.348 108 W CB 1.209 30.657 29.460 -0.021 0.000 1.216 108 W HN -0.034 nan 8.180 nan 0.000 0.404 109 V N 3.678 123.716 119.914 0.205 0.000 2.407 109 V HA -0.325 3.795 4.120 0.000 0.000 0.248 109 V C 2.281 178.460 176.094 0.142 0.000 1.055 109 V CA 2.565 64.953 62.300 0.147 0.000 1.049 109 V CB -0.876 30.989 31.823 0.070 0.000 0.662 109 V HN 0.685 nan 8.190 nan 0.000 0.455 110 A N -0.848 122.079 122.820 0.178 0.000 1.933 110 A HA -0.288 4.032 4.320 0.000 0.000 0.218 110 A C 1.959 179.598 177.584 0.091 0.000 1.175 110 A CA 1.977 54.083 52.037 0.115 0.000 0.628 110 A CB -0.868 18.231 19.000 0.166 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.444 111 W N 0.554 121.862 121.300 0.013 0.000 2.381 111 W HA -0.144 4.516 4.660 0.000 0.000 0.301 111 W C 2.353 178.833 176.519 -0.066 0.000 1.205 111 W CA 1.816 59.120 57.345 -0.068 0.000 1.285 111 W CB -0.173 29.212 29.460 -0.125 0.000 1.133 111 W HN 0.279 nan 8.180 nan 0.000 0.521 112 R N 0.342 120.888 120.500 0.076 0.000 2.105 112 R HA -0.195 4.145 4.340 0.000 0.000 0.239 112 R C 1.708 177.835 176.300 -0.288 0.000 1.135 112 R CA 1.944 57.941 56.100 -0.172 0.000 0.967 112 R CB -0.577 29.785 30.300 0.102 0.000 0.861 112 R HN 0.194 nan 8.270 nan 0.000 0.442 113 N N -0.140 118.443 118.700 -0.194 0.000 2.333 113 N HA -0.045 4.695 4.740 0.000 0.000 0.178 113 N C 1.294 176.615 175.510 -0.314 0.000 1.018 113 N CA 0.900 53.823 53.050 -0.212 0.000 0.882 113 N CB 0.114 38.515 38.487 -0.143 0.000 0.984 113 N HN 0.180 nan 8.380 nan 0.000 0.434 114 R N -0.919 119.329 120.500 -0.419 0.000 2.307 114 R HA 0.323 4.663 4.340 0.000 0.000 0.200 114 R C 1.325 177.326 176.300 -0.498 0.000 0.893 114 R CA 0.142 55.883 56.100 -0.597 0.000 1.042 114 R CB -0.268 29.329 30.300 -1.172 0.000 1.059 114 R HN 0.238 nan 8.270 nan 0.000 0.530 115 c N 0.367 118.642 118.600 -0.543 0.000 2.378 115 c HA 0.257 4.827 4.570 0.000 0.000 0.389 115 c C 1.181 174.866 174.090 -0.674 0.000 1.394 115 c CA -0.620 55.393 56.329 -0.528 0.000 2.275 115 c CB 0.251 42.430 42.510 -0.551 0.000 2.567 115 c HN 0.264 nan 8.230 nan 0.000 0.556 116 K N 1.375 121.050 120.400 -1.208 0.000 2.504 116 K HA 0.272 4.592 4.320 0.000 0.000 0.278 116 K C 1.116 177.472 176.600 -0.406 0.000 1.025 116 K CA 1.304 57.000 56.287 -0.986 0.000 1.093 116 K CB -0.241 31.577 32.500 -1.137 0.000 0.873 116 K HN 0.708 nan 8.250 nan 0.000 0.483 117 G N 2.541 111.219 108.800 -0.203 0.000 2.148 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 117 G C 0.142 174.997 174.900 -0.075 0.000 0.981 117 G CA 0.711 45.748 45.100 -0.105 0.000 0.670 117 G HN 0.844 nan 8.290 nan 0.000 0.528 118 T N -2.747 111.766 114.554 -0.069 0.000 2.870 118 T HA 0.564 4.914 4.350 0.000 0.000 0.277 118 T C -0.100 174.627 174.700 0.045 0.000 1.000 118 T CA 0.182 62.273 62.100 -0.015 0.000 0.982 118 T CB 1.963 70.826 68.868 -0.009 0.000 1.249 118 T HN 0.206 nan 8.240 nan 0.000 0.589 119 D N 1.034 121.477 120.400 0.071 0.000 2.508 119 D HA 0.145 4.785 4.640 0.000 0.000 0.224 119 D C 1.534 177.934 176.300 0.167 0.000 1.171 119 D CA -0.462 53.600 54.000 0.103 0.000 1.006 119 D CB -0.316 40.528 40.800 0.074 0.000 1.073 119 D HN 0.517 nan 8.370 nan 0.000 0.513 120 V N 1.491 121.526 119.914 0.202 0.000 2.759 120 V HA -0.143 3.977 4.120 0.000 0.000 0.256 120 V C 2.095 178.381 176.094 0.321 0.000 1.080 120 V CA 1.514 63.994 62.300 0.300 0.000 1.101 120 V CB -1.139 30.845 31.823 0.269 0.000 0.698 120 V HN 0.537 nan 8.190 nan 0.000 0.477 121 H N 1.608 120.777 119.070 0.166 0.000 2.518 121 H HA 0.051 4.607 4.556 0.000 0.000 0.292 121 H C 2.131 177.518 175.328 0.097 0.000 1.068 121 H CA 1.247 57.376 56.048 0.135 0.000 1.275 121 H CB -0.299 29.514 29.762 0.086 0.000 1.375 121 H HN 0.509 nan 8.280 nan 0.000 0.563 122 A N -0.049 122.774 122.820 0.005 0.000 1.986 122 A HA -0.206 4.114 4.320 0.000 0.000 0.220 122 A C 1.928 179.299 177.584 -0.355 0.000 1.171 122 A CA 1.505 53.422 52.037 -0.199 0.000 0.640 122 A CB -1.214 17.651 19.000 -0.226 0.000 0.811 122 A HN 0.688 nan 8.150 nan 0.000 0.451 123 W N -0.105 121.188 121.300 -0.013 0.000 2.699 123 W HA 0.096 4.756 4.660 0.000 0.000 0.249 123 W C 1.633 178.130 176.519 -0.037 0.000 1.280 123 W CA 0.986 58.344 57.345 0.021 0.000 1.345 123 W CB -0.085 29.433 29.460 0.097 0.000 1.128 123 W HN 0.542 nan 8.180 nan 0.000 0.642 124 I N -2.963 117.585 120.570 -0.037 0.000 4.240 124 I HA 0.326 4.497 4.170 0.000 0.000 0.331 124 I C 1.038 177.004 176.117 -0.252 0.000 1.381 124 I CA -0.617 60.627 61.300 -0.092 0.000 1.136 124 I CB -0.343 37.636 38.000 -0.035 0.000 1.137 124 I HN -0.359 nan 8.210 nan 0.000 0.411 125 R N 2.443 122.695 120.500 -0.413 0.000 2.502 125 R HA 0.298 4.638 4.340 0.000 0.000 0.292 125 R C 1.214 177.438 176.300 -0.126 0.000 0.998 125 R CA 1.637 57.552 56.100 -0.309 0.000 1.056 125 R CB 0.248 30.418 30.300 -0.218 0.000 0.939 125 R HN 0.597 nan 8.270 nan 0.000 0.411 126 G N 2.694 111.465 108.800 -0.048 0.000 2.234 126 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 126 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 126 G C 0.078 174.969 174.900 -0.015 0.000 0.997 126 G CA -0.035 45.050 45.100 -0.025 0.000 0.623 126 G HN 0.690 nan 8.290 nan 0.000 0.514 127 c N 1.887 120.475 118.600 -0.020 0.000 2.644 127 c HA 0.567 5.137 4.570 0.000 0.000 0.417 127 c C 1.141 175.238 174.090 0.012 0.000 1.304 127 c CA -0.304 56.022 56.329 -0.005 0.000 2.035 127 c CB 0.270 42.777 42.510 -0.005 0.000 2.673 127 c HN 0.438 nan 8.230 nan 0.000 0.602 128 R N 3.266 123.773 120.500 0.012 0.000 2.369 128 R HA 0.476 4.816 4.340 0.000 0.000 0.310 128 R C -0.551 175.760 176.300 0.018 0.000 1.141 128 R CA -0.083 56.027 56.100 0.017 0.000 1.116 128 R CB 0.276 30.583 30.300 0.012 0.000 1.135 128 R HN 0.638 nan 8.270 nan 0.000 0.529 129 L N 0.000 121.239 121.223 0.027 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.855 54.840 0.025 0.000 0.813 129 L CB 0.000 42.080 42.059 0.035 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502