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 1ljj_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 2 V N 4.701 124.603 119.914 -0.021 0.000 2.347 2 V HA 0.441 4.561 4.120 -0.001 0.000 0.280 2 V C -0.419 175.681 176.094 0.011 0.000 1.021 2 V CA -0.559 61.788 62.300 0.078 0.000 0.847 2 V CB 0.525 32.394 31.823 0.075 0.000 0.990 2 V HN 0.556 nan 8.190 nan 0.000 0.444 3 F N 2.541 122.509 119.950 0.030 0.000 2.382 3 F HA 0.601 5.128 4.527 -0.001 0.000 0.331 3 F C 1.247 176.948 175.800 -0.164 0.000 1.121 3 F CA 0.343 58.291 58.000 -0.087 0.000 1.183 3 F CB 1.002 39.896 39.000 -0.177 0.000 1.207 3 F HN 0.547 nan 8.300 nan 0.000 0.555 4 G N 1.733 110.541 108.800 0.013 0.000 2.476 4 G HA2 0.236 4.196 3.960 -0.001 0.000 0.286 4 G HA3 0.236 4.196 3.960 -0.001 0.000 0.286 4 G C 0.724 175.475 174.900 -0.248 0.000 1.177 4 G CA -0.578 44.487 45.100 -0.058 0.000 0.870 4 G HN 0.785 nan 8.290 nan 0.000 0.528 5 R N 0.241 120.587 120.500 -0.257 0.000 2.097 5 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 5 R C 2.248 178.440 176.300 -0.179 0.000 1.135 5 R CA 2.340 58.243 56.100 -0.329 0.000 0.934 5 R CB -0.633 29.708 30.300 0.068 0.000 0.846 5 R HN 0.527 nan 8.270 nan 0.000 0.431 6 c N 0.470 119.035 118.600 -0.057 0.000 2.448 6 c HA 0.022 4.592 4.570 -0.001 0.000 0.280 6 c C 2.450 176.531 174.090 -0.016 0.000 1.398 6 c CA 0.424 56.743 56.329 -0.017 0.000 1.774 6 c CB -0.691 41.824 42.510 0.007 0.000 1.888 6 c HN 0.649 nan 8.230 nan 0.000 0.519 7 E N 0.701 120.898 120.200 -0.006 0.000 2.072 7 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 7 E C 2.178 178.833 176.600 0.092 0.000 0.985 7 E CA 0.820 57.265 56.400 0.074 0.000 0.801 7 E CB -0.174 29.600 29.700 0.123 0.000 0.750 7 E HN 0.611 nan 8.360 nan 0.000 0.452 8 L N 0.387 121.588 121.223 -0.037 0.000 2.056 8 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 8 L C 2.514 179.261 176.870 -0.206 0.000 1.078 8 L CA 1.343 55.990 54.840 -0.321 0.000 0.749 8 L CB -0.475 41.246 42.059 -0.563 0.000 0.901 8 L HN 0.229 nan 8.230 nan 0.000 0.433 9 A N -0.060 122.690 122.820 -0.116 0.000 1.883 9 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 9 A C 2.439 180.009 177.584 -0.022 0.000 1.186 9 A CA 1.913 53.928 52.037 -0.036 0.000 0.624 9 A CB -0.829 18.181 19.000 0.016 0.000 0.822 9 A HN 0.559 nan 8.150 nan 0.000 0.444 10 A N -0.275 122.540 122.820 -0.009 0.000 1.877 10 A HA 0.154 4.474 4.320 -0.001 0.000 0.216 10 A C 2.532 180.125 177.584 0.014 0.000 1.186 10 A CA 2.228 54.270 52.037 0.010 0.000 0.620 10 A CB -1.073 17.941 19.000 0.023 0.000 0.822 10 A HN 1.095 nan 8.150 nan 0.000 0.443 11 A N -0.507 122.322 122.820 0.015 0.000 1.877 11 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 11 A C 2.275 179.894 177.584 0.058 0.000 1.186 11 A CA 1.863 53.933 52.037 0.055 0.000 0.620 11 A CB -0.569 18.440 19.000 0.016 0.000 0.822 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.905 118.647 119.600 -0.080 0.000 2.159 12 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 12 M C 2.247 178.502 176.300 -0.075 0.000 1.063 12 M CA 2.009 57.230 55.300 -0.132 0.000 1.110 12 M CB -0.306 32.182 32.600 -0.187 0.000 1.374 12 M HN 0.493 nan 8.290 nan 0.000 0.411 13 K N 0.554 120.934 120.400 -0.033 0.000 2.097 13 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 13 K C 2.002 178.586 176.600 -0.028 0.000 1.050 13 K CA 1.238 57.513 56.287 -0.021 0.000 0.938 13 K CB 0.051 32.552 32.500 0.002 0.000 0.718 13 K HN 0.226 nan 8.250 nan 0.000 0.442 14 R N -0.592 119.896 120.500 -0.019 0.000 2.120 14 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 14 R C 1.104 177.291 176.300 -0.189 0.000 1.123 14 R CA 1.330 57.377 56.100 -0.089 0.000 0.975 14 R CB -0.225 30.016 30.300 -0.098 0.000 0.866 14 R HN 0.386 nan 8.270 nan 0.000 0.446 15 H N -0.965 118.030 119.070 -0.126 0.000 2.538 15 H HA 0.184 4.739 4.556 -0.001 0.000 0.286 15 H C 0.822 176.034 175.328 -0.192 0.000 1.035 15 H CA 0.532 56.485 56.048 -0.158 0.000 1.169 15 H CB 0.406 30.049 29.762 -0.198 0.000 1.417 15 H HN 0.401 nan 8.280 nan 0.000 0.567 16 G N 0.731 109.484 108.800 -0.078 0.000 2.221 16 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.265 16 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.265 16 G C 0.878 175.708 174.900 -0.117 0.000 1.041 16 G CA 0.481 45.538 45.100 -0.071 0.000 0.807 16 G HN 0.399 nan 8.290 nan 0.000 0.502 17 L N 0.340 121.436 121.223 -0.212 0.000 2.446 17 L HA 0.325 4.665 4.340 -0.001 0.000 0.219 17 L C 1.276 178.070 176.870 -0.127 0.000 1.116 17 L CA 0.727 55.323 54.840 -0.406 0.000 0.844 17 L CB 0.093 41.686 42.059 -0.776 0.000 0.970 17 L HN 0.317 nan 8.230 nan 0.000 0.457 18 D N 0.051 120.456 120.400 0.009 0.000 2.363 18 D HA 0.007 4.647 4.640 -0.001 0.000 0.263 18 D C 0.563 176.971 176.300 0.180 0.000 1.258 18 D CA 0.499 54.577 54.000 0.131 0.000 0.907 18 D CB 0.032 40.885 40.800 0.088 0.000 1.107 18 D HN 0.195 nan 8.370 nan 0.000 0.495 19 N N 1.781 120.643 118.700 0.271 0.000 2.850 19 N HA -0.289 4.451 4.740 -0.001 0.000 0.249 19 N C -0.966 174.688 175.510 0.239 0.000 1.060 19 N CA 0.377 53.563 53.050 0.225 0.000 0.825 19 N CB -1.836 36.724 38.487 0.121 0.000 1.132 19 N HN 0.491 nan 8.380 nan 0.000 0.564 20 Y N 2.126 122.554 120.300 0.213 0.000 2.650 20 Y HA 0.069 4.619 4.550 -0.001 0.000 0.331 20 Y C 1.051 177.116 175.900 0.275 0.000 1.165 20 Y CA 0.509 58.711 58.100 0.169 0.000 1.473 20 Y CB 0.215 38.716 38.460 0.067 0.000 1.224 20 Y HN 0.115 nan 8.280 nan 0.000 0.533 21 R N 3.964 124.272 120.500 -0.321 0.000 3.516 21 R HA -0.236 4.104 4.340 -0.001 0.000 0.271 21 R C 1.031 177.294 176.300 -0.061 0.000 1.098 21 R CA 0.845 56.839 56.100 -0.178 0.000 0.732 21 R CB -2.115 28.126 30.300 -0.097 0.000 1.152 21 R HN 1.338 nan 8.270 nan 0.000 0.455 22 G N -1.421 107.341 108.800 -0.064 0.000 2.179 22 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.260 22 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.260 22 G C -0.216 174.547 174.900 -0.229 0.000 0.977 22 G CA 0.493 45.498 45.100 -0.159 0.000 0.641 22 G HN 0.392 nan 8.290 nan 0.000 0.533 23 Y N 2.468 122.827 120.300 0.098 0.000 2.404 23 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 23 Y C 1.234 177.246 175.900 0.187 0.000 0.970 23 Y CA -0.351 57.784 58.100 0.058 0.000 1.180 23 Y CB 1.115 39.504 38.460 -0.119 0.000 1.138 23 Y HN 0.380 nan 8.280 nan 0.000 0.510 24 S N 2.600 118.442 115.700 0.236 0.000 2.573 24 S HA -0.026 4.444 4.470 -0.001 0.000 0.277 24 S C 1.207 175.999 174.600 0.319 0.000 1.346 24 S CA -0.758 57.583 58.200 0.235 0.000 1.034 24 S CB 0.758 64.057 63.200 0.164 0.000 0.879 24 S HN 0.764 nan 8.310 nan 0.000 0.528 25 L N 3.088 124.498 121.223 0.311 0.000 2.081 25 L HA 0.030 4.370 4.340 -0.001 0.000 0.212 25 L C 2.380 179.426 176.870 0.293 0.000 1.080 25 L CA 2.464 57.507 54.840 0.338 0.000 0.754 25 L CB -1.569 40.609 42.059 0.198 0.000 0.893 25 L HN 1.008 nan 8.230 nan 0.000 0.433 26 G N -0.867 108.079 108.800 0.244 0.000 2.450 26 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.220 26 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.220 26 G C 1.511 176.544 174.900 0.221 0.000 1.130 26 G CA 0.824 46.086 45.100 0.271 0.000 0.760 26 G HN 0.485 nan 8.290 nan 0.000 0.557 27 N N 0.227 119.011 118.700 0.141 0.000 2.120 27 N HA -0.109 4.631 4.740 -0.001 0.000 0.188 27 N C 1.988 177.360 175.510 -0.230 0.000 1.024 27 N CA 1.209 54.269 53.050 0.016 0.000 0.852 27 N CB -0.305 38.100 38.487 -0.137 0.000 1.003 27 N HN 0.594 nan 8.380 nan 0.000 0.424 28 W N 1.167 122.413 121.300 -0.089 0.000 2.381 28 W HA -0.042 4.618 4.660 -0.001 0.000 0.301 28 W C 2.365 178.772 176.519 -0.188 0.000 1.205 28 W CA 0.130 57.333 57.345 -0.236 0.000 1.285 28 W CB -0.790 28.538 29.460 -0.220 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.383 119.604 119.914 0.122 0.000 2.358 29 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 29 V C 2.179 178.192 176.094 -0.135 0.000 1.047 29 V CA 1.736 64.094 62.300 0.096 0.000 1.035 29 V CB -1.239 30.701 31.823 0.194 0.000 0.658 29 V HN 0.437 nan 8.190 nan 0.000 0.452 30 c N 0.349 118.741 118.600 -0.345 0.000 2.429 30 c HA -0.085 4.485 4.570 -0.001 0.000 0.277 30 c C 3.091 176.947 174.090 -0.390 0.000 1.262 30 c CA 0.810 56.652 56.329 -0.812 0.000 1.733 30 c CB -1.208 40.981 42.510 -0.535 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.531 123.252 122.820 -0.164 0.000 1.865 31 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 31 A C 2.505 179.971 177.584 -0.197 0.000 1.191 31 A CA 2.443 54.401 52.037 -0.132 0.000 0.623 31 A CB -1.312 17.443 19.000 -0.409 0.000 0.826 31 A HN 0.856 nan 8.150 nan 0.000 0.444 32 A N -0.133 122.565 122.820 -0.202 0.000 1.902 32 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 32 A C 2.058 179.412 177.584 -0.385 0.000 1.181 32 A CA 2.514 54.463 52.037 -0.147 0.000 0.623 32 A CB -0.460 18.571 19.000 0.052 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.474 119.467 120.400 -0.764 0.000 2.020 33 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 33 K C 1.267 177.263 176.600 -1.007 0.000 1.050 33 K CA 2.113 57.526 56.287 -1.455 0.000 0.929 33 K CB -0.680 30.741 32.500 -1.797 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.443 34 F N 0.856 120.553 119.950 -0.422 0.000 2.664 34 F HA 0.159 4.685 4.527 -0.001 0.000 0.296 34 F C 2.093 177.811 175.800 -0.136 0.000 1.125 34 F CA 0.435 58.292 58.000 -0.239 0.000 1.444 34 F CB 0.015 38.900 39.000 -0.192 0.000 1.114 34 F HN 0.068 nan 8.300 nan 0.000 0.576 35 E N -0.151 120.054 120.200 0.008 0.000 2.076 35 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 35 E C 1.855 178.464 176.600 0.016 0.000 0.979 35 E CA 1.601 58.035 56.400 0.057 0.000 0.807 35 E CB -0.200 29.552 29.700 0.087 0.000 0.761 35 E HN 0.393 nan 8.360 nan 0.000 0.454 36 S N -1.019 114.647 115.700 -0.057 0.000 2.820 36 S HA 0.100 4.570 4.470 -0.001 0.000 0.265 36 S C 0.302 174.848 174.600 -0.090 0.000 1.043 36 S CA 0.173 58.351 58.200 -0.036 0.000 1.245 36 S CB 0.108 63.319 63.200 0.018 0.000 1.187 36 S HN 0.086 nan 8.310 nan 0.000 0.673 37 N N 1.283 119.828 118.700 -0.257 0.000 2.740 37 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 37 N C -0.448 174.953 175.510 -0.182 0.000 1.062 37 N CA 0.831 53.666 53.050 -0.360 0.000 0.704 37 N CB -2.446 35.944 38.487 -0.163 0.000 0.968 37 N HN 0.569 nan 8.380 nan 0.000 0.547 38 F N -3.610 116.314 119.950 -0.043 0.000 3.069 38 F HA -0.278 4.249 4.527 -0.001 0.000 0.285 38 F C 0.790 176.657 175.800 0.112 0.000 0.827 38 F CA 0.831 58.847 58.000 0.027 0.000 1.108 38 F CB -2.030 37.011 39.000 0.067 0.000 1.252 38 F HN 0.476 nan 8.300 nan 0.000 0.483 39 N N 0.678 119.505 118.700 0.213 0.000 2.444 39 N HA 0.276 5.016 4.740 -0.001 0.000 0.262 39 N C 1.142 176.748 175.510 0.160 0.000 0.974 39 N CA 0.505 53.659 53.050 0.174 0.000 0.933 39 N CB 1.265 39.813 38.487 0.102 0.000 1.137 39 N HN 0.182 nan 8.380 nan 0.000 0.498 40 T N 0.544 115.215 114.554 0.194 0.000 3.007 40 T HA -0.089 4.261 4.350 -0.001 0.000 0.270 40 T C 0.899 175.673 174.700 0.124 0.000 1.107 40 T CA 1.128 63.328 62.100 0.166 0.000 1.118 40 T CB -0.019 68.970 68.868 0.202 0.000 0.889 40 T HN 0.560 nan 8.240 nan 0.000 0.506 41 Q N 0.608 120.470 119.800 0.104 0.000 2.319 41 Q HA 0.458 4.797 4.340 -0.001 0.000 0.202 41 Q C 0.891 176.936 176.000 0.074 0.000 0.896 41 Q CA -0.140 55.716 55.803 0.089 0.000 0.942 41 Q CB 0.308 29.087 28.738 0.069 0.000 1.083 41 Q HN 0.692 nan 8.270 nan 0.000 0.510 42 A N 2.113 124.975 122.820 0.069 0.000 2.531 42 A HA 0.252 4.572 4.320 -0.001 0.000 0.236 42 A C 0.469 178.061 177.584 0.014 0.000 1.062 42 A CA 0.575 52.636 52.037 0.040 0.000 0.760 42 A CB 0.094 19.119 19.000 0.042 0.000 0.995 42 A HN 0.252 nan 8.150 nan 0.000 0.501 43 T N 0.006 114.537 114.554 -0.038 0.000 2.956 43 T HA 0.576 4.925 4.350 -0.001 0.000 0.312 43 T C -1.106 173.517 174.700 -0.129 0.000 1.151 43 T CA -0.914 61.098 62.100 -0.146 0.000 1.024 43 T CB 1.584 70.332 68.868 -0.199 0.000 1.140 43 T HN 0.707 nan 8.240 nan 0.000 0.473 44 N N 1.750 120.348 118.700 -0.170 0.000 2.533 44 N HA 0.206 4.946 4.740 -0.001 0.000 0.289 44 N C -0.999 174.443 175.510 -0.112 0.000 1.103 44 N CA -0.539 52.451 53.050 -0.100 0.000 0.877 44 N CB 1.885 40.346 38.487 -0.044 0.000 1.419 44 N HN 0.558 nan 8.380 nan 0.000 0.517 45 R N 3.098 123.544 120.500 -0.090 0.000 2.347 45 R HA 0.239 4.579 4.340 -0.001 0.000 0.304 45 R C -0.727 175.553 176.300 -0.033 0.000 1.072 45 R CA -0.049 56.011 56.100 -0.067 0.000 0.980 45 R CB -0.028 30.242 30.300 -0.051 0.000 0.986 45 R HN 0.610 nan 8.270 nan 0.000 0.448 46 N N 1.259 119.947 118.700 -0.021 0.000 2.492 46 N HA 0.066 4.806 4.740 -0.001 0.000 0.289 46 N C 0.942 176.450 175.510 -0.004 0.000 1.133 46 N CA -0.080 52.967 53.050 -0.005 0.000 0.961 46 N CB 1.575 40.067 38.487 0.009 0.000 1.186 46 N HN 0.544 nan 8.380 nan 0.000 0.493 47 T N -2.769 111.785 114.554 -0.000 0.000 2.977 47 T HA -0.172 4.177 4.350 -0.001 0.000 0.271 47 T C 0.825 175.523 174.700 -0.003 0.000 1.105 47 T CA 0.961 63.060 62.100 -0.002 0.000 1.116 47 T CB -0.190 68.678 68.868 0.001 0.000 0.878 47 T HN 0.592 nan 8.240 nan 0.000 0.509 48 D N 1.041 121.439 120.400 -0.002 0.000 2.324 48 D HA 0.195 4.835 4.640 -0.001 0.000 0.235 48 D C 1.582 177.871 176.300 -0.019 0.000 1.095 48 D CA 0.468 54.463 54.000 -0.009 0.000 0.871 48 D CB -0.789 40.009 40.800 -0.005 0.000 0.906 48 D HN 0.589 nan 8.370 nan 0.000 0.522 49 G N 0.143 108.935 108.800 -0.013 0.000 2.179 49 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 49 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 49 G C 0.364 175.260 174.900 -0.007 0.000 0.977 49 G CA 0.537 45.628 45.100 -0.014 0.000 0.641 49 G HN 0.848 nan 8.290 nan 0.000 0.533 50 S N -0.686 115.013 115.700 -0.002 0.000 2.722 50 S HA 0.885 5.354 4.470 -0.001 0.000 0.292 50 S C -0.129 174.485 174.600 0.024 0.000 1.135 50 S CA 0.621 58.834 58.200 0.022 0.000 1.003 50 S CB 2.620 65.832 63.200 0.019 0.000 1.067 50 S HN 1.834 nan 8.310 nan 0.000 0.546 51 T N -0.970 113.615 114.554 0.053 0.000 2.894 51 T HA 0.485 4.835 4.350 -0.001 0.000 0.309 51 T C -2.022 172.639 174.700 -0.064 0.000 1.208 51 T CA -0.876 61.177 62.100 -0.079 0.000 1.016 51 T CB 1.586 70.299 68.868 -0.259 0.000 1.192 51 T HN 0.577 nan 8.240 nan 0.000 0.491 52 D N 2.077 122.398 120.400 -0.133 0.000 2.198 52 D HA 0.380 5.020 4.640 -0.001 0.000 0.245 52 D C -0.945 175.273 176.300 -0.137 0.000 1.079 52 D CA 0.108 54.107 54.000 -0.003 0.000 0.854 52 D CB 0.992 41.815 40.800 0.037 0.000 1.148 52 D HN 0.521 nan 8.370 nan 0.000 0.456 53 Y N 0.281 120.636 120.300 0.091 0.000 2.393 53 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 53 Y C 1.176 177.126 175.900 0.083 0.000 0.988 53 Y CA -0.394 57.754 58.100 0.079 0.000 1.078 53 Y CB 2.069 40.573 38.460 0.073 0.000 1.203 53 Y HN 0.661 nan 8.280 nan 0.000 0.453 54 G N 1.863 110.794 108.800 0.219 0.000 2.741 54 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.222 54 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.222 54 G C 0.694 175.665 174.900 0.117 0.000 1.364 54 G CA -0.099 45.094 45.100 0.156 0.000 0.866 54 G HN 0.874 nan 8.290 nan 0.000 0.555 55 I N -0.376 120.250 120.570 0.092 0.000 2.315 55 I HA -0.098 4.072 4.170 -0.001 0.000 0.251 55 I C 2.033 178.177 176.117 0.046 0.000 1.125 55 I CA 1.702 63.040 61.300 0.063 0.000 1.392 55 I CB -0.113 37.897 38.000 0.018 0.000 1.065 55 I HN 0.380 nan 8.210 nan 0.000 0.424 56 L N 0.379 121.651 121.223 0.081 0.000 2.769 56 L HA 0.164 4.504 4.340 -0.001 0.000 0.240 56 L C 0.051 177.121 176.870 0.334 0.000 1.163 56 L CA -0.182 54.743 54.840 0.140 0.000 0.962 56 L CB 0.175 42.305 42.059 0.118 0.000 1.258 56 L HN 0.199 nan 8.230 nan 0.000 0.513 57 Q N 1.279 121.214 119.800 0.226 0.000 2.437 57 Q HA -0.191 4.149 4.340 -0.001 0.000 0.354 57 Q C -0.210 175.931 176.000 0.235 0.000 1.402 57 Q CA 1.037 56.967 55.803 0.212 0.000 1.020 57 Q CB -1.514 27.332 28.738 0.180 0.000 1.220 57 Q HN 0.504 nan 8.270 nan 0.000 0.368 58 I N 1.158 121.876 120.570 0.247 0.000 2.441 58 I HA 0.083 4.253 4.170 -0.001 0.000 0.287 58 I C 1.232 177.530 176.117 0.301 0.000 1.049 58 I CA -0.110 61.313 61.300 0.206 0.000 1.381 58 I CB 0.684 38.785 38.000 0.169 0.000 1.409 58 I HN 0.181 nan 8.210 nan 0.000 0.523 59 N N 3.856 122.755 118.700 0.332 0.000 2.514 59 N HA 0.009 4.749 4.740 -0.001 0.000 0.277 59 N C 1.004 176.742 175.510 0.380 0.000 1.126 59 N CA -0.056 53.205 53.050 0.352 0.000 0.978 59 N CB 1.322 39.992 38.487 0.304 0.000 1.106 59 N HN 0.712 nan 8.380 nan 0.000 0.461 60 S N 3.258 119.136 115.700 0.297 0.000 2.515 60 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 60 S C 1.718 176.327 174.600 0.014 0.000 0.987 60 S CA 0.268 58.578 58.200 0.183 0.000 0.936 60 S CB 0.022 63.363 63.200 0.235 0.000 0.766 60 S HN 0.640 nan 8.310 nan 0.000 0.528 61 R N 0.569 121.041 120.500 -0.047 0.000 2.120 61 R HA 0.012 4.352 4.340 -0.001 0.000 0.234 61 R C 0.994 176.914 176.300 -0.634 0.000 1.123 61 R CA 1.646 57.537 56.100 -0.348 0.000 0.975 61 R CB -0.660 29.409 30.300 -0.386 0.000 0.866 61 R HN 0.674 nan 8.270 nan 0.000 0.446 62 W N -3.267 117.852 121.300 -0.301 0.000 3.097 62 W HA 0.251 4.911 4.660 -0.000 0.000 0.245 62 W C 1.305 177.400 176.519 -0.706 0.000 1.120 62 W CA -0.599 56.356 57.345 -0.651 0.000 1.468 62 W CB -0.303 28.473 29.460 -1.140 0.000 0.851 62 W HN -0.021 nan 8.180 nan 0.000 0.692 63 W N 0.345 121.768 121.300 0.205 0.000 2.630 63 W HA 0.226 4.886 4.660 -0.000 0.000 0.271 63 W C 0.948 177.498 176.519 0.052 0.000 1.244 63 W CA 0.267 57.682 57.345 0.117 0.000 1.353 63 W CB -0.427 29.091 29.460 0.097 0.000 1.080 63 W HN -0.292 nan 8.180 nan 0.000 0.594 64 c N -0.646 118.067 118.600 0.188 0.000 3.154 64 c HA 0.682 5.252 4.570 -0.001 0.000 0.312 64 c C -0.617 173.465 174.090 -0.014 0.000 1.349 64 c CA -1.364 55.001 56.329 0.060 0.000 1.518 64 c CB 1.057 43.564 42.510 -0.005 0.000 1.934 64 c HN 0.172 nan 8.230 nan 0.000 0.462 65 N N 0.712 119.382 118.700 -0.051 0.000 2.424 65 N HA 0.473 5.212 4.740 -0.001 0.000 0.271 65 N C -0.168 175.287 175.510 -0.091 0.000 0.985 65 N CA -0.147 52.867 53.050 -0.061 0.000 0.921 65 N CB 1.065 39.525 38.487 -0.045 0.000 1.149 65 N HN 0.848 nan 8.380 nan 0.000 0.492 66 D N 2.207 122.564 120.400 -0.072 0.000 2.479 66 D HA 0.208 4.848 4.640 -0.001 0.000 0.218 66 D C 1.181 177.473 176.300 -0.013 0.000 1.177 66 D CA 0.099 54.064 54.000 -0.058 0.000 0.830 66 D CB -0.353 40.448 40.800 0.002 0.000 1.014 66 D HN 0.699 nan 8.370 nan 0.000 0.503 67 G N 2.169 110.954 108.800 -0.024 0.000 2.270 67 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.268 67 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.268 67 G C 1.111 176.003 174.900 -0.013 0.000 0.982 67 G CA 0.745 45.834 45.100 -0.019 0.000 0.628 67 G HN 0.641 nan 8.290 nan 0.000 0.544 68 R N -0.454 120.046 120.500 -0.000 0.000 2.565 68 R HA 0.401 4.741 4.340 -0.001 0.000 0.347 68 R C -0.202 176.093 176.300 -0.009 0.000 1.010 68 R CA 0.348 56.448 56.100 0.000 0.000 1.126 68 R CB 0.187 30.499 30.300 0.019 0.000 1.331 68 R HN 0.222 nan 8.270 nan 0.000 0.552 69 T N 3.222 117.761 114.554 -0.024 0.000 2.795 69 T HA 0.355 4.705 4.350 -0.001 0.000 0.282 69 T C -2.585 172.059 174.700 -0.094 0.000 0.980 69 T CA -1.681 60.389 62.100 -0.049 0.000 1.012 69 T CB 1.884 70.725 68.868 -0.046 0.000 0.936 69 T HN -0.029 nan 8.240 nan 0.000 0.457 70 P HA 0.114 nan 4.420 nan 0.000 0.261 70 P C 1.239 178.424 177.300 -0.191 0.000 1.173 70 P CA 1.058 64.084 63.100 -0.124 0.000 0.760 70 P CB 0.201 31.835 31.700 -0.111 0.000 0.783 71 G N 3.039 111.736 108.800 -0.172 0.000 2.746 71 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.236 71 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.236 71 G C 0.616 175.373 174.900 -0.238 0.000 1.172 71 G CA 0.656 45.627 45.100 -0.217 0.000 0.736 71 G HN 0.917 nan 8.290 nan 0.000 0.519 72 S N 1.002 116.541 115.700 -0.268 0.000 4.130 72 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 72 S C 0.832 175.306 174.600 -0.211 0.000 0.681 72 S CA 1.681 59.740 58.200 -0.235 0.000 1.328 72 S CB -0.455 62.663 63.200 -0.136 0.000 1.885 72 S HN 0.857 nan 8.310 nan 0.000 0.366 73 R N 2.344 122.680 120.500 -0.274 0.000 2.553 73 R HA 0.443 4.782 4.340 -0.001 0.000 0.263 73 R C 0.356 176.596 176.300 -0.100 0.000 1.066 73 R CA -0.740 55.268 56.100 -0.154 0.000 1.135 73 R CB 0.424 30.663 30.300 -0.101 0.000 1.148 73 R HN 0.605 nan 8.270 nan 0.000 0.558 74 N N 1.426 120.102 118.700 -0.040 0.000 2.687 74 N HA 0.112 4.851 4.740 -0.001 0.000 0.275 74 N C 0.319 175.856 175.510 0.045 0.000 1.789 74 N CA -0.018 53.034 53.050 0.003 0.000 0.806 74 N CB 0.297 38.783 38.487 -0.002 0.000 1.256 74 N HN 0.552 nan 8.380 nan 0.000 0.500 75 L N -0.684 120.567 121.223 0.047 0.000 2.265 75 L HA -0.098 4.242 4.340 -0.001 0.000 0.215 75 L C 1.352 178.351 176.870 0.215 0.000 1.117 75 L CA 0.907 55.810 54.840 0.106 0.000 0.782 75 L CB -0.156 41.910 42.059 0.010 0.000 0.914 75 L HN 0.452 nan 8.230 nan 0.000 0.441 76 c N -0.664 118.086 118.600 0.250 0.000 2.791 76 c HA 0.145 4.715 4.570 -0.001 0.000 0.270 76 c C 1.309 175.464 174.090 0.109 0.000 1.257 76 c CA -0.448 56.002 56.329 0.202 0.000 1.699 76 c CB -1.519 41.125 42.510 0.222 0.000 1.904 76 c HN 0.741 nan 8.230 nan 0.000 0.603 77 N N 1.204 119.955 118.700 0.085 0.000 2.696 77 N HA -0.199 4.540 4.740 -0.001 0.000 0.256 77 N C -0.595 174.934 175.510 0.032 0.000 1.031 77 N CA 1.126 54.205 53.050 0.047 0.000 0.730 77 N CB -1.317 37.195 38.487 0.041 0.000 0.894 77 N HN 0.759 nan 8.380 nan 0.000 0.544 78 I N -3.883 116.703 120.570 0.026 0.000 2.908 78 I HA 0.665 4.835 4.170 -0.001 0.000 0.300 78 I C -2.765 173.338 176.117 -0.023 0.000 1.385 78 I CA -2.202 59.101 61.300 0.004 0.000 1.004 78 I CB 2.610 40.615 38.000 0.009 0.000 1.309 78 I HN -0.199 nan 8.210 nan 0.000 0.449 79 P HA 0.168 nan 4.420 nan 0.000 0.275 79 P C 0.519 177.734 177.300 -0.141 0.000 1.227 79 P CA -0.163 62.889 63.100 -0.080 0.000 0.781 79 P CB 1.496 33.160 31.700 -0.060 0.000 0.906 80 c N 1.823 120.264 118.600 -0.266 0.000 2.411 80 c HA -0.147 4.422 4.570 -0.001 0.000 0.279 80 c C 3.018 176.854 174.090 -0.423 0.000 1.288 80 c CA 1.884 57.898 56.329 -0.525 0.000 1.764 80 c CB -1.910 39.872 42.510 -1.214 0.000 1.974 80 c HN 0.730 nan 8.230 nan 0.000 0.498 81 S N 2.038 117.583 115.700 -0.260 0.000 2.420 81 S HA -0.186 4.284 4.470 -0.001 0.000 0.237 81 S C 1.887 176.464 174.600 -0.039 0.000 1.023 81 S CA 1.496 59.641 58.200 -0.090 0.000 0.991 81 S CB -0.551 62.626 63.200 -0.039 0.000 0.792 81 S HN 0.677 nan 8.310 nan 0.000 0.488 82 A N 1.544 124.331 122.820 -0.055 0.000 2.070 82 A HA 0.218 4.538 4.320 -0.001 0.000 0.220 82 A C 2.102 179.684 177.584 -0.003 0.000 1.159 82 A CA 1.086 53.110 52.037 -0.021 0.000 0.656 82 A CB -0.692 18.294 19.000 -0.024 0.000 0.800 82 A HN 0.606 nan 8.150 nan 0.000 0.453 83 L N -1.096 120.125 121.223 -0.003 0.000 2.599 83 L HA 0.074 4.414 4.340 -0.001 0.000 0.230 83 L C 1.260 178.184 176.870 0.091 0.000 1.141 83 L CA -0.116 54.751 54.840 0.045 0.000 0.877 83 L CB -0.006 42.097 42.059 0.074 0.000 1.009 83 L HN 0.225 nan 8.230 nan 0.000 0.447 84 L N -1.257 120.018 121.223 0.086 0.000 2.640 84 L HA 0.196 4.535 4.340 -0.001 0.000 0.230 84 L C 1.308 178.228 176.870 0.082 0.000 1.123 84 L CA 0.489 55.395 54.840 0.110 0.000 0.900 84 L CB 0.032 42.169 42.059 0.130 0.000 1.146 84 L HN 0.057 nan 8.230 nan 0.000 0.484 85 S N -1.068 114.670 115.700 0.063 0.000 2.589 85 S HA 0.053 4.523 4.470 -0.001 0.000 0.265 85 S C 1.620 176.268 174.600 0.081 0.000 1.342 85 S CA 0.359 58.593 58.200 0.056 0.000 1.005 85 S CB 0.828 64.051 63.200 0.038 0.000 0.909 85 S HN 0.429 nan 8.310 nan 0.000 0.555 86 S N 1.130 116.873 115.700 0.071 0.000 2.489 86 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 86 S C 0.301 174.986 174.600 0.143 0.000 0.995 86 S CA 0.304 58.559 58.200 0.091 0.000 0.934 86 S CB -0.384 62.824 63.200 0.012 0.000 0.771 86 S HN 0.797 nan 8.310 nan 0.000 0.522 87 D N 2.104 122.559 120.400 0.092 0.000 2.313 87 D HA 0.203 4.842 4.640 -0.001 0.000 0.239 87 D C 1.008 177.324 176.300 0.027 0.000 1.142 87 D CA -0.769 53.280 54.000 0.080 0.000 0.847 87 D CB 0.600 41.432 40.800 0.054 0.000 1.082 87 D HN 0.423 nan 8.370 nan 0.000 0.480 88 I N 0.814 121.363 120.570 -0.035 0.000 3.444 88 I HA -0.012 4.157 4.170 -0.001 0.000 0.287 88 I C 1.160 177.084 176.117 -0.321 0.000 1.302 88 I CA -0.137 61.051 61.300 -0.187 0.000 1.368 88 I CB -0.367 37.441 38.000 -0.320 0.000 1.048 88 I HN 0.136 nan 8.210 nan 0.000 0.487 89 T N 2.041 116.430 114.554 -0.275 0.000 2.624 89 T HA -0.269 4.081 4.350 -0.001 0.000 0.268 89 T C 2.187 176.801 174.700 -0.143 0.000 1.041 89 T CA 2.268 64.236 62.100 -0.220 0.000 1.159 89 T CB -0.379 68.507 68.868 0.030 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.434 90 A N 1.224 123.995 122.820 -0.081 0.000 1.883 90 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 90 A C 2.658 180.200 177.584 -0.071 0.000 1.186 90 A CA 2.188 54.193 52.037 -0.053 0.000 0.624 90 A CB -1.043 17.943 19.000 -0.024 0.000 0.822 90 A HN 0.446 nan 8.150 nan 0.000 0.444 91 S N -0.620 115.028 115.700 -0.086 0.000 2.370 91 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 91 S C 1.903 176.417 174.600 -0.145 0.000 1.033 91 S CA 1.492 59.646 58.200 -0.078 0.000 1.011 91 S CB -0.448 62.710 63.200 -0.071 0.000 0.852 91 S HN 0.351 nan 8.310 nan 0.000 0.457 92 V N 2.859 122.625 119.914 -0.247 0.000 2.358 92 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 92 V C 2.089 178.000 176.094 -0.305 0.000 1.047 92 V CA 1.466 63.558 62.300 -0.347 0.000 1.035 92 V CB -0.699 30.858 31.823 -0.443 0.000 0.658 92 V HN 0.440 nan 8.190 nan 0.000 0.452 93 N N -0.622 117.953 118.700 -0.208 0.000 2.188 93 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 93 N C 1.841 177.276 175.510 -0.125 0.000 1.018 93 N CA 1.698 54.650 53.050 -0.163 0.000 0.858 93 N CB -0.702 37.733 38.487 -0.085 0.000 0.989 93 N HN 0.538 nan 8.380 nan 0.000 0.426 94 c N 1.070 119.616 118.600 -0.089 0.000 2.466 94 c HA 0.180 4.750 4.570 -0.001 0.000 0.278 94 c C 2.792 176.813 174.090 -0.115 0.000 1.288 94 c CA 0.851 57.149 56.329 -0.052 0.000 1.722 94 c CB -1.163 41.346 42.510 -0.001 0.000 2.017 94 c HN 0.463 nan 8.230 nan 0.000 0.488 95 A N 0.241 123.009 122.820 -0.087 0.000 1.978 95 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 95 A C 2.182 179.769 177.584 0.005 0.000 1.170 95 A CA 1.788 53.855 52.037 0.049 0.000 0.636 95 A CB -0.551 18.437 19.000 -0.020 0.000 0.810 95 A HN 0.772 nan 8.150 nan 0.000 0.448 96 K N -0.247 120.038 120.400 -0.191 0.000 2.097 96 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 96 K C 1.975 178.618 176.600 0.071 0.000 1.050 96 K CA 1.573 57.740 56.287 -0.198 0.000 0.938 96 K CB -0.127 32.052 32.500 -0.536 0.000 0.718 96 K HN 0.463 nan 8.250 nan 0.000 0.442 97 K N 0.553 120.950 120.400 -0.005 0.000 2.103 97 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 97 K C 2.084 178.644 176.600 -0.067 0.000 1.052 97 K CA 0.916 57.230 56.287 0.045 0.000 0.945 97 K CB -0.014 32.550 32.500 0.107 0.000 0.722 97 K HN 0.083 nan 8.250 nan 0.000 0.443 98 I N 0.549 120.894 120.570 -0.375 0.000 2.202 98 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 98 I C 2.297 178.279 176.117 -0.224 0.000 1.091 98 I CA 0.912 61.791 61.300 -0.702 0.000 1.368 98 I CB -0.215 37.138 38.000 -1.079 0.000 1.058 98 I HN -0.036 nan 8.210 nan 0.000 0.410 99 V N 0.112 120.059 119.914 0.056 0.000 2.867 99 V HA -0.196 3.924 4.120 -0.001 0.000 0.260 99 V C 1.929 178.120 176.094 0.162 0.000 1.099 99 V CA 1.985 64.397 62.300 0.187 0.000 1.122 99 V CB -0.155 31.939 31.823 0.451 0.000 0.708 99 V HN 0.375 nan 8.190 nan 0.000 0.490 100 S N -0.769 115.024 115.700 0.154 0.000 2.577 100 S HA 0.047 4.516 4.470 -0.001 0.000 0.219 100 S C 1.151 175.807 174.600 0.094 0.000 0.962 100 S CA 0.381 58.662 58.200 0.134 0.000 0.921 100 S CB 0.050 63.349 63.200 0.166 0.000 0.789 100 S HN 0.667 nan 8.310 nan 0.000 0.497 101 D N 1.122 121.568 120.400 0.076 0.000 2.349 101 D HA 0.211 4.851 4.640 -0.001 0.000 0.224 101 D C 1.408 177.731 176.300 0.038 0.000 1.029 101 D CA 0.747 54.799 54.000 0.087 0.000 0.879 101 D CB -0.159 40.745 40.800 0.173 0.000 0.906 101 D HN 0.429 nan 8.370 nan 0.000 0.528 102 G N 0.463 109.283 108.800 0.034 0.000 2.184 102 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.206 102 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.206 102 G C 0.785 175.696 174.900 0.019 0.000 0.995 102 G CA 0.130 45.243 45.100 0.021 0.000 0.651 102 G HN 0.438 nan 8.290 nan 0.000 0.511 103 N N -0.067 118.639 118.700 0.011 0.000 2.160 103 N HA 0.382 5.122 4.740 -0.001 0.000 0.226 103 N C 1.522 177.044 175.510 0.020 0.000 1.256 103 N CA 0.929 53.986 53.050 0.012 0.000 0.890 103 N CB 0.630 39.106 38.487 -0.018 0.000 1.116 103 N HN 1.150 nan 8.380 nan 0.000 0.517 104 G N 1.890 110.713 108.800 0.037 0.000 2.596 104 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.295 104 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.295 104 G C 0.510 175.279 174.900 -0.219 0.000 1.240 104 G CA 0.338 45.464 45.100 0.044 0.000 0.985 104 G HN 0.233 nan 8.290 nan 0.000 0.555 105 M N 1.566 120.776 119.600 -0.650 0.000 2.561 105 M HA 0.083 4.562 4.480 -0.001 0.000 0.238 105 M C 1.811 177.898 176.300 -0.356 0.000 1.131 105 M CA 0.221 54.986 55.300 -0.891 0.000 1.046 105 M CB -0.243 30.930 32.600 -2.378 0.000 1.532 105 M HN 0.443 nan 8.290 nan 0.000 0.497 106 N N 1.065 119.730 118.700 -0.058 0.000 2.573 106 N HA -0.028 4.712 4.740 -0.001 0.000 0.187 106 N C 1.507 177.063 175.510 0.076 0.000 1.107 106 N CA 0.687 53.864 53.050 0.212 0.000 0.918 106 N CB 0.102 38.703 38.487 0.189 0.000 0.966 106 N HN 0.334 nan 8.380 nan 0.000 0.448 107 A N -0.251 122.504 122.820 -0.108 0.000 2.119 107 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 107 A C 0.527 177.865 177.584 -0.410 0.000 1.153 107 A CA 0.317 52.151 52.037 -0.338 0.000 0.692 107 A CB -0.115 18.480 19.000 -0.675 0.000 0.799 107 A HN 0.258 nan 8.150 nan 0.000 0.458 108 W N 0.291 121.575 121.300 -0.026 0.000 2.282 108 W HA 0.377 5.037 4.660 -0.001 0.000 0.322 108 W C 0.629 177.221 176.519 0.122 0.000 1.011 108 W CA -0.982 56.382 57.345 0.031 0.000 1.392 108 W CB 1.033 30.483 29.460 -0.017 0.000 1.215 108 W HN -0.030 nan 8.180 nan 0.000 0.394 109 V N 3.842 123.887 119.914 0.218 0.000 2.252 109 V HA -0.374 3.746 4.120 -0.001 0.000 0.249 109 V C 2.367 178.551 176.094 0.149 0.000 1.056 109 V CA 2.937 65.329 62.300 0.153 0.000 1.022 109 V CB -1.129 30.749 31.823 0.091 0.000 0.641 109 V HN 0.684 nan 8.190 nan 0.000 0.445 110 A N -1.217 121.705 122.820 0.170 0.000 1.940 110 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 110 A C 1.943 179.580 177.584 0.090 0.000 1.176 110 A CA 2.164 54.267 52.037 0.111 0.000 0.631 110 A CB -0.934 18.164 19.000 0.164 0.000 0.814 110 A HN 0.782 nan 8.150 nan 0.000 0.446 111 W N 0.698 122.018 121.300 0.033 0.000 2.379 111 W HA -0.143 4.517 4.660 -0.000 0.000 0.307 111 W C 2.337 178.835 176.519 -0.036 0.000 1.200 111 W CA 1.839 59.167 57.345 -0.028 0.000 1.297 111 W CB -0.160 29.272 29.460 -0.047 0.000 1.140 111 W HN 0.234 nan 8.180 nan 0.000 0.507 112 R N -0.036 120.496 120.500 0.053 0.000 2.096 112 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 112 R C 1.763 177.908 176.300 -0.260 0.000 1.127 112 R CA 1.898 57.905 56.100 -0.155 0.000 0.968 112 R CB -0.877 29.467 30.300 0.074 0.000 0.861 112 R HN 0.445 nan 8.270 nan 0.000 0.440 113 N N -0.378 118.209 118.700 -0.187 0.000 2.376 113 N HA 0.000 4.740 4.740 -0.001 0.000 0.177 113 N C 1.410 176.732 175.510 -0.313 0.000 1.024 113 N CA 0.307 53.232 53.050 -0.208 0.000 0.893 113 N CB 0.291 38.689 38.487 -0.148 0.000 0.980 113 N HN 0.029 nan 8.380 nan 0.000 0.439 114 R N -0.712 119.536 120.500 -0.419 0.000 2.453 114 R HA 0.291 4.631 4.340 -0.001 0.000 0.233 114 R C 0.955 177.000 176.300 -0.424 0.000 0.895 114 R CA 0.274 56.024 56.100 -0.583 0.000 1.028 114 R CB 0.070 29.607 30.300 -1.272 0.000 1.255 114 R HN 0.255 nan 8.270 nan 0.000 0.571 115 c N 0.531 118.842 118.600 -0.481 0.000 2.478 115 c HA 0.237 4.807 4.570 -0.001 0.000 0.397 115 c C 1.227 174.947 174.090 -0.617 0.000 1.360 115 c CA -0.537 55.523 56.329 -0.448 0.000 2.191 115 c CB 0.179 42.394 42.510 -0.492 0.000 2.654 115 c HN 0.236 nan 8.230 nan 0.000 0.548 116 K N 1.329 121.059 120.400 -1.116 0.000 2.511 116 K HA 0.313 4.633 4.320 -0.001 0.000 0.280 116 K C 1.133 177.509 176.600 -0.374 0.000 1.008 116 K CA 1.348 57.091 56.287 -0.906 0.000 1.050 116 K CB -0.210 31.689 32.500 -1.002 0.000 0.889 116 K HN 0.655 nan 8.250 nan 0.000 0.484 117 G N 2.102 110.787 108.800 -0.192 0.000 2.179 117 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 117 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 117 G C 0.248 175.114 174.900 -0.057 0.000 0.977 117 G CA 0.521 45.565 45.100 -0.093 0.000 0.641 117 G HN 0.780 nan 8.290 nan 0.000 0.533 118 T N -0.676 113.848 114.554 -0.049 0.000 2.937 118 T HA 0.508 4.858 4.350 -0.001 0.000 0.283 118 T C -0.441 174.294 174.700 0.057 0.000 1.012 118 T CA 0.328 62.432 62.100 0.008 0.000 0.997 118 T CB 1.471 70.360 68.868 0.034 0.000 1.136 118 T HN 0.139 nan 8.240 nan 0.000 0.551 119 D N 1.752 122.192 120.400 0.067 0.000 2.517 119 D HA 0.160 4.799 4.640 -0.001 0.000 0.220 119 D C 1.628 178.011 176.300 0.137 0.000 1.158 119 D CA -0.395 53.653 54.000 0.078 0.000 0.992 119 D CB -0.262 40.562 40.800 0.039 0.000 1.058 119 D HN 0.341 nan 8.370 nan 0.000 0.516 120 V N 1.492 121.532 119.914 0.210 0.000 2.867 120 V HA -0.229 3.891 4.120 -0.001 0.000 0.260 120 V C 2.048 178.334 176.094 0.318 0.000 1.099 120 V CA 1.416 63.934 62.300 0.364 0.000 1.122 120 V CB -0.954 31.066 31.823 0.328 0.000 0.708 120 V HN 0.385 nan 8.190 nan 0.000 0.490 121 Q N 1.666 121.575 119.800 0.183 0.000 2.226 121 Q HA -0.060 4.280 4.340 -0.001 0.000 0.204 121 Q C 2.123 178.179 176.000 0.094 0.000 0.975 121 Q CA 1.952 57.837 55.803 0.137 0.000 0.866 121 Q CB -0.711 28.080 28.738 0.087 0.000 0.915 121 Q HN 0.731 nan 8.270 nan 0.000 0.440 122 A N -0.708 122.128 122.820 0.028 0.000 2.024 122 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 122 A C 1.512 178.976 177.584 -0.200 0.000 1.164 122 A CA 1.225 53.187 52.037 -0.125 0.000 0.643 122 A CB -1.084 17.772 19.000 -0.239 0.000 0.806 122 A HN 0.675 nan 8.150 nan 0.000 0.451 123 W N 0.080 121.430 121.300 0.083 0.000 2.611 123 W HA 0.078 4.737 4.660 -0.000 0.000 0.251 123 W C 1.527 178.093 176.519 0.078 0.000 1.265 123 W CA 0.871 58.274 57.345 0.097 0.000 1.295 123 W CB -0.125 29.410 29.460 0.125 0.000 1.129 123 W HN 0.512 nan 8.180 nan 0.000 0.630 124 I N -1.859 118.828 120.570 0.195 0.000 3.936 124 I HA 0.342 4.512 4.170 -0.001 0.000 0.330 124 I C 0.883 177.040 176.117 0.066 0.000 1.509 124 I CA -0.671 60.709 61.300 0.134 0.000 1.126 124 I CB -0.332 37.748 38.000 0.133 0.000 1.115 124 I HN -0.295 nan 8.210 nan 0.000 0.424 125 R N 2.006 122.522 120.500 0.028 0.000 2.489 125 R HA 0.301 4.640 4.340 -0.001 0.000 0.287 125 R C 1.250 177.551 176.300 0.002 0.000 1.053 125 R CA 1.443 57.541 56.100 -0.002 0.000 1.036 125 R CB 0.388 30.660 30.300 -0.046 0.000 0.966 125 R HN 0.598 nan 8.270 nan 0.000 0.432 126 G N 2.458 111.261 108.800 0.005 0.000 2.205 126 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.261 126 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.261 126 G C 0.855 175.762 174.900 0.013 0.000 0.980 126 G CA 0.282 45.385 45.100 0.005 0.000 0.632 126 G HN 0.692 nan 8.290 nan 0.000 0.533 127 c N 0.723 119.336 118.600 0.022 0.000 2.467 127 c HA 0.259 4.829 4.570 -0.001 0.000 0.279 127 c C 1.722 175.824 174.090 0.021 0.000 1.347 127 c CA 0.504 56.847 56.329 0.024 0.000 1.748 127 c CB -0.743 41.788 42.510 0.035 0.000 1.977 127 c HN 0.679 nan 8.230 nan 0.000 0.501 128 R N 0.613 121.126 120.500 0.022 0.000 3.038 128 R HA -0.185 4.154 4.340 -0.001 0.000 0.242 128 R C -0.378 175.933 176.300 0.019 0.000 0.866 128 R CA 0.178 56.290 56.100 0.019 0.000 0.601 128 R CB -1.900 28.408 30.300 0.014 0.000 1.107 128 R HN 0.593 nan 8.270 nan 0.000 0.492 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.074 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502