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 3kam_1_A 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.389 32.500 -0.186 0.000 1.064 2 V N 5.314 125.215 119.914 -0.020 0.000 2.334 2 V HA 0.373 4.497 4.120 0.005 0.000 0.267 2 V C -0.161 175.936 176.094 0.006 0.000 1.040 2 V CA -0.480 61.865 62.300 0.076 0.000 0.866 2 V CB 0.019 31.892 31.823 0.084 0.000 1.019 2 V HN 0.538 nan 8.190 nan 0.000 0.468 3 F N 2.691 122.657 119.950 0.027 0.000 2.459 3 F HA 0.493 5.019 4.527 -0.002 0.000 0.346 3 F C 1.408 177.148 175.800 -0.101 0.000 1.128 3 F CA 0.551 58.506 58.000 -0.075 0.000 1.268 3 F CB 0.723 39.611 39.000 -0.187 0.000 1.161 3 F HN 0.558 nan 8.300 nan 0.000 0.583 4 G N 2.004 110.832 108.800 0.048 0.000 2.539 4 G HA2 0.160 4.124 3.960 0.005 0.000 0.258 4 G HA3 0.160 4.124 3.960 0.005 0.000 0.258 4 G C 0.811 175.581 174.900 -0.217 0.000 1.202 4 G CA -0.585 44.508 45.100 -0.012 0.000 0.851 4 G HN 0.809 nan 8.290 nan 0.000 0.556 5 R N 0.020 120.381 120.500 -0.232 0.000 2.094 5 R HA -0.147 4.196 4.340 0.005 0.000 0.239 5 R C 2.313 178.504 176.300 -0.181 0.000 1.137 5 R CA 2.265 58.163 56.100 -0.338 0.000 0.943 5 R CB -0.670 29.698 30.300 0.115 0.000 0.850 5 R HN 0.538 nan 8.270 nan 0.000 0.433 6 c N 0.511 119.081 118.600 -0.050 0.000 2.450 6 c HA -0.002 4.571 4.570 0.005 0.000 0.279 6 c C 2.530 176.610 174.090 -0.018 0.000 1.335 6 c CA 0.620 56.939 56.329 -0.016 0.000 1.749 6 c CB -0.729 41.788 42.510 0.012 0.000 1.963 6 c HN 0.656 nan 8.230 nan 0.000 0.501 7 E N 0.695 120.898 120.200 0.005 0.000 2.058 7 E HA -0.252 4.101 4.350 0.005 0.000 0.194 7 E C 2.031 178.695 176.600 0.107 0.000 0.997 7 E CA 1.201 57.656 56.400 0.092 0.000 0.801 7 E CB -0.174 29.610 29.700 0.139 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.450 8 L N 0.708 121.899 121.223 -0.054 0.000 2.093 8 L HA -0.013 4.330 4.340 0.005 0.000 0.208 8 L C 2.243 178.945 176.870 -0.279 0.000 1.085 8 L CA 1.971 56.566 54.840 -0.408 0.000 0.755 8 L CB -0.672 40.977 42.059 -0.684 0.000 0.904 8 L HN 0.176 nan 8.230 nan 0.000 0.435 9 A N -0.303 122.416 122.820 -0.169 0.000 1.883 9 A HA -0.177 4.146 4.320 0.005 0.000 0.217 9 A C 2.469 180.022 177.584 -0.052 0.000 1.186 9 A CA 2.055 54.047 52.037 -0.076 0.000 0.624 9 A CB -1.226 17.769 19.000 -0.009 0.000 0.822 9 A HN 0.565 nan 8.150 nan 0.000 0.444 10 A N -0.207 122.595 122.820 -0.031 0.000 1.858 10 A HA 0.136 4.459 4.320 0.005 0.000 0.216 10 A C 2.554 180.136 177.584 -0.002 0.000 1.190 10 A CA 2.340 54.375 52.037 -0.004 0.000 0.617 10 A CB -1.161 17.850 19.000 0.018 0.000 0.827 10 A HN 1.140 nan 8.150 nan 0.000 0.443 11 A N -0.711 122.104 122.820 -0.007 0.000 1.902 11 A HA -0.153 4.170 4.320 0.005 0.000 0.217 11 A C 2.278 179.860 177.584 -0.004 0.000 1.181 11 A CA 1.919 53.973 52.037 0.029 0.000 0.623 11 A CB -0.572 18.408 19.000 -0.033 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -0.933 118.583 119.600 -0.139 0.000 2.108 12 M HA -0.187 4.296 4.480 0.005 0.000 0.261 12 M C 2.292 178.525 176.300 -0.111 0.000 1.066 12 M CA 2.131 57.325 55.300 -0.176 0.000 1.107 12 M CB -0.275 32.196 32.600 -0.215 0.000 1.356 12 M HN 0.498 nan 8.290 nan 0.000 0.406 13 K N 0.239 120.603 120.400 -0.061 0.000 2.057 13 K HA -0.174 4.149 4.320 0.005 0.000 0.206 13 K C 2.157 178.732 176.600 -0.041 0.000 1.050 13 K CA 1.279 57.542 56.287 -0.040 0.000 0.935 13 K CB -0.100 32.392 32.500 -0.014 0.000 0.715 13 K HN 0.164 nan 8.250 nan 0.000 0.439 14 R N -0.242 120.241 120.500 -0.028 0.000 2.105 14 R HA -0.131 4.212 4.340 0.005 0.000 0.239 14 R C 1.365 177.553 176.300 -0.186 0.000 1.135 14 R CA 1.467 57.514 56.100 -0.087 0.000 0.967 14 R CB -0.124 30.135 30.300 -0.069 0.000 0.861 14 R HN 0.451 nan 8.270 nan 0.000 0.442 15 H N -1.500 117.499 119.070 -0.119 0.000 2.524 15 H HA 0.111 4.668 4.556 0.003 0.000 0.280 15 H C 0.762 175.980 175.328 -0.182 0.000 1.018 15 H CA 0.716 56.675 56.048 -0.148 0.000 1.165 15 H CB 0.802 30.459 29.762 -0.176 0.000 1.411 15 H HN 0.557 nan 8.280 nan 0.000 0.569 16 G N 1.187 109.937 108.800 -0.084 0.000 2.137 16 G HA2 -0.249 3.714 3.960 0.005 0.000 0.237 16 G HA3 -0.249 3.714 3.960 0.005 0.000 0.237 16 G C 0.982 175.807 174.900 -0.126 0.000 1.002 16 G CA 0.217 45.270 45.100 -0.079 0.000 0.702 16 G HN 0.416 nan 8.290 nan 0.000 0.515 17 L N 0.003 121.068 121.223 -0.263 0.000 2.446 17 L HA 0.151 4.494 4.340 0.005 0.000 0.219 17 L C 1.282 178.028 176.870 -0.207 0.000 1.116 17 L CA 0.315 54.858 54.840 -0.496 0.000 0.844 17 L CB 0.002 41.487 42.059 -0.958 0.000 0.970 17 L HN 0.260 nan 8.230 nan 0.000 0.457 18 D N 1.306 121.679 120.400 -0.046 0.000 2.389 18 D HA -0.098 4.545 4.640 0.005 0.000 0.263 18 D C 0.680 177.067 176.300 0.146 0.000 1.255 18 D CA 0.555 54.606 54.000 0.085 0.000 0.914 18 D CB 0.093 40.925 40.800 0.053 0.000 1.116 18 D HN 0.060 nan 8.370 nan 0.000 0.502 19 N N 2.427 121.273 118.700 0.244 0.000 2.753 19 N HA -0.315 4.428 4.740 0.005 0.000 0.251 19 N C -0.654 174.998 175.510 0.237 0.000 1.097 19 N CA 0.378 53.565 53.050 0.228 0.000 0.786 19 N CB -1.537 37.020 38.487 0.116 0.000 1.137 19 N HN 0.572 nan 8.380 nan 0.000 0.566 20 Y N 2.204 122.623 120.300 0.199 0.000 2.721 20 Y HA -0.073 4.482 4.550 0.009 0.000 0.329 20 Y C 1.370 177.470 175.900 0.334 0.000 1.211 20 Y CA 0.734 58.936 58.100 0.170 0.000 1.512 20 Y CB 0.412 38.873 38.460 0.002 0.000 1.249 20 Y HN 0.056 nan 8.280 nan 0.000 0.549 21 R N 3.733 124.077 120.500 -0.259 0.000 3.741 21 R HA -0.231 4.113 4.340 0.005 0.000 0.292 21 R C 1.042 177.397 176.300 0.091 0.000 1.176 21 R CA 1.060 57.158 56.100 -0.004 0.000 0.794 21 R CB -2.206 28.237 30.300 0.239 0.000 1.213 21 R HN 1.433 nan 8.270 nan 0.000 0.494 22 G N -1.519 107.298 108.800 0.027 0.000 2.179 22 G HA2 -0.372 3.592 3.960 0.005 0.000 0.260 22 G HA3 -0.372 3.592 3.960 0.005 0.000 0.260 22 G C -0.173 174.632 174.900 -0.157 0.000 0.977 22 G CA 0.490 45.533 45.100 -0.095 0.000 0.641 22 G HN 0.389 nan 8.290 nan 0.000 0.533 23 Y N 2.453 122.837 120.300 0.140 0.000 2.367 23 Y HA 0.508 5.062 4.550 0.006 0.000 0.342 23 Y C 1.299 177.330 175.900 0.218 0.000 0.979 23 Y CA -0.157 57.992 58.100 0.081 0.000 1.161 23 Y CB 1.123 39.482 38.460 -0.170 0.000 1.155 23 Y HN 0.370 nan 8.280 nan 0.000 0.503 24 S N 2.923 118.773 115.700 0.250 0.000 2.576 24 S HA 0.027 4.501 4.470 0.005 0.000 0.272 24 S C 1.331 176.139 174.600 0.346 0.000 1.352 24 S CA -0.700 57.650 58.200 0.250 0.000 1.021 24 S CB 0.677 63.980 63.200 0.171 0.000 0.887 24 S HN 0.881 nan 8.310 nan 0.000 0.542 25 L N 1.919 123.329 121.223 0.312 0.000 2.051 25 L HA -0.166 4.177 4.340 0.005 0.000 0.214 25 L C 2.739 179.774 176.870 0.275 0.000 1.076 25 L CA 2.010 57.036 54.840 0.310 0.000 0.758 25 L CB -1.393 40.771 42.059 0.175 0.000 0.890 25 L HN 1.060 nan 8.230 nan 0.000 0.433 26 G N -0.627 108.315 108.800 0.237 0.000 2.469 26 G HA2 -0.315 3.648 3.960 0.005 0.000 0.220 26 G HA3 -0.315 3.648 3.960 0.005 0.000 0.220 26 G C 1.350 176.377 174.900 0.213 0.000 1.136 26 G CA 0.862 46.122 45.100 0.267 0.000 0.759 26 G HN 0.417 nan 8.290 nan 0.000 0.562 27 N N 0.159 118.960 118.700 0.169 0.000 2.104 27 N HA -0.124 4.619 4.740 0.005 0.000 0.190 27 N C 1.996 177.399 175.510 -0.179 0.000 1.024 27 N CA 1.330 54.425 53.050 0.076 0.000 0.853 27 N CB -0.289 38.208 38.487 0.018 0.000 1.008 27 N HN 0.607 nan 8.380 nan 0.000 0.424 28 W N 1.105 122.360 121.300 -0.076 0.000 2.409 28 W HA -0.022 4.643 4.660 0.008 0.000 0.299 28 W C 2.377 178.761 176.519 -0.225 0.000 1.203 28 W CA 0.057 57.261 57.345 -0.236 0.000 1.298 28 W CB -0.671 28.660 29.460 -0.215 0.000 1.127 28 W HN -0.197 nan 8.180 nan 0.000 0.528 29 V N -0.402 119.548 119.914 0.060 0.000 2.358 29 V HA -0.341 3.782 4.120 0.005 0.000 0.246 29 V C 2.189 178.077 176.094 -0.344 0.000 1.047 29 V CA 1.718 64.000 62.300 -0.031 0.000 1.035 29 V CB -1.268 30.601 31.823 0.076 0.000 0.658 29 V HN 0.421 nan 8.190 nan 0.000 0.452 30 c N 0.453 118.692 118.600 -0.602 0.000 2.413 30 c HA -0.151 4.423 4.570 0.005 0.000 0.276 30 c C 3.108 176.888 174.090 -0.517 0.000 1.236 30 c CA 1.032 56.744 56.329 -1.028 0.000 1.735 30 c CB -1.221 40.986 42.510 -0.504 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.279 122.971 122.820 -0.214 0.000 1.877 31 A HA 0.071 4.394 4.320 0.005 0.000 0.216 31 A C 2.474 179.917 177.584 -0.235 0.000 1.186 31 A CA 2.364 54.309 52.037 -0.153 0.000 0.620 31 A CB -1.209 17.583 19.000 -0.346 0.000 0.822 31 A HN 0.866 nan 8.150 nan 0.000 0.443 32 A N -0.112 122.565 122.820 -0.239 0.000 1.933 32 A HA -0.148 4.176 4.320 0.005 0.000 0.218 32 A C 2.055 179.436 177.584 -0.337 0.000 1.175 32 A CA 2.372 54.316 52.037 -0.155 0.000 0.628 32 A CB -0.424 18.588 19.000 0.021 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.346 119.614 120.400 -0.732 0.000 2.032 33 K HA -0.105 4.218 4.320 0.005 0.000 0.209 33 K C 1.346 177.420 176.600 -0.878 0.000 1.048 33 K CA 2.056 57.501 56.287 -1.404 0.000 0.927 33 K CB -0.637 30.724 32.500 -1.898 0.000 0.712 33 K HN 0.479 nan 8.250 nan 0.000 0.441 34 F N 0.293 120.022 119.950 -0.368 0.000 2.664 34 F HA 0.101 4.632 4.527 0.006 0.000 0.296 34 F C 2.103 177.833 175.800 -0.117 0.000 1.125 34 F CA -0.063 57.816 58.000 -0.200 0.000 1.444 34 F CB 0.244 39.158 39.000 -0.142 0.000 1.114 34 F HN 0.033 nan 8.300 nan 0.000 0.576 35 E N 0.039 120.251 120.200 0.020 0.000 2.076 35 E HA -0.085 4.269 4.350 0.005 0.000 0.190 35 E C 1.927 178.537 176.600 0.017 0.000 0.979 35 E CA 1.585 58.017 56.400 0.052 0.000 0.807 35 E CB -0.174 29.559 29.700 0.056 0.000 0.761 35 E HN 0.354 nan 8.360 nan 0.000 0.454 36 S N -0.848 114.824 115.700 -0.048 0.000 2.787 36 S HA 0.102 4.576 4.470 0.005 0.000 0.255 36 S C 0.462 175.026 174.600 -0.061 0.000 1.051 36 S CA 0.121 58.309 58.200 -0.021 0.000 1.124 36 S CB 0.215 63.429 63.200 0.024 0.000 1.104 36 S HN 0.050 nan 8.310 nan 0.000 0.623 37 N N 1.244 119.817 118.700 -0.210 0.000 2.708 37 N HA -0.227 4.516 4.740 0.005 0.000 0.249 37 N C -0.454 174.958 175.510 -0.164 0.000 1.097 37 N CA 0.947 53.801 53.050 -0.327 0.000 0.710 37 N CB -2.287 36.118 38.487 -0.136 0.000 1.032 37 N HN 0.599 nan 8.380 nan 0.000 0.551 38 F N -3.861 116.067 119.950 -0.036 0.000 2.953 38 F HA -0.259 4.270 4.527 0.004 0.000 0.292 38 F C 0.768 176.634 175.800 0.109 0.000 0.747 38 F CA 0.628 58.640 58.000 0.020 0.000 1.222 38 F CB -2.109 36.926 39.000 0.058 0.000 1.457 38 F HN 0.383 nan 8.300 nan 0.000 0.383 39 N N 1.007 119.837 118.700 0.215 0.000 2.439 39 N HA 0.261 5.004 4.740 0.005 0.000 0.249 39 N C 1.228 176.828 175.510 0.151 0.000 1.003 39 N CA 0.662 53.813 53.050 0.168 0.000 0.942 39 N CB 1.145 39.692 38.487 0.101 0.000 1.115 39 N HN 0.239 nan 8.380 nan 0.000 0.505 40 T N 0.833 115.496 114.554 0.182 0.000 2.929 40 T HA -0.153 4.200 4.350 0.005 0.000 0.271 40 T C 0.994 175.764 174.700 0.115 0.000 1.085 40 T CA 1.259 63.450 62.100 0.152 0.000 1.125 40 T CB -0.074 68.900 68.868 0.176 0.000 0.874 40 T HN 0.576 nan 8.240 nan 0.000 0.494 41 Q N 0.782 120.641 119.800 0.099 0.000 2.360 41 Q HA 0.458 4.801 4.340 0.005 0.000 0.202 41 Q C 0.832 176.877 176.000 0.076 0.000 0.915 41 Q CA -0.153 55.702 55.803 0.087 0.000 0.943 41 Q CB 0.139 28.917 28.738 0.067 0.000 1.064 41 Q HN 0.704 nan 8.270 nan 0.000 0.511 42 A N 1.921 124.782 122.820 0.068 0.000 2.520 42 A HA 0.232 4.555 4.320 0.005 0.000 0.245 42 A C 0.410 177.998 177.584 0.007 0.000 1.072 42 A CA 0.331 52.390 52.037 0.037 0.000 0.761 42 A CB 0.052 19.075 19.000 0.038 0.000 1.004 42 A HN 0.226 nan 8.150 nan 0.000 0.499 43 T N 0.647 115.173 114.554 -0.047 0.000 2.893 43 T HA 0.698 5.051 4.350 0.005 0.000 0.293 43 T C -0.928 173.685 174.700 -0.144 0.000 1.027 43 T CA -1.056 60.938 62.100 -0.175 0.000 0.988 43 T CB 1.498 70.242 68.868 -0.206 0.000 1.043 43 T HN 0.561 nan 8.240 nan 0.000 0.461 44 N N 1.245 119.832 118.700 -0.189 0.000 2.425 44 N HA 0.352 5.095 4.740 0.005 0.000 0.289 44 N C -1.211 174.227 175.510 -0.120 0.000 1.074 44 N CA -0.745 52.240 53.050 -0.108 0.000 0.905 44 N CB 2.862 41.319 38.487 -0.050 0.000 1.586 44 N HN 0.575 nan 8.380 nan 0.000 0.490 45 R N 1.224 121.674 120.500 -0.083 0.000 2.389 45 R HA 0.232 4.575 4.340 0.005 0.000 0.295 45 R C -0.319 175.962 176.300 -0.032 0.000 1.075 45 R CA 0.008 56.072 56.100 -0.060 0.000 1.005 45 R CB 0.105 30.381 30.300 -0.039 0.000 0.987 45 R HN 0.535 nan 8.270 nan 0.000 0.452 46 N N 0.272 118.960 118.700 -0.021 0.000 2.493 46 N HA 0.078 4.821 4.740 0.005 0.000 0.275 46 N C 0.730 176.236 175.510 -0.005 0.000 1.186 46 N CA -0.020 53.027 53.050 -0.004 0.000 0.978 46 N CB 1.255 39.747 38.487 0.008 0.000 1.184 46 N HN 0.723 nan 8.380 nan 0.000 0.487 47 T N -2.390 112.163 114.554 -0.001 0.000 2.803 47 T HA -0.224 4.129 4.350 0.005 0.000 0.269 47 T C 1.108 175.804 174.700 -0.007 0.000 1.052 47 T CA 1.455 63.553 62.100 -0.003 0.000 1.136 47 T CB -0.345 68.523 68.868 0.001 0.000 0.864 47 T HN 0.696 nan 8.240 nan 0.000 0.467 48 D N 1.058 121.453 120.400 -0.009 0.000 2.349 48 D HA 0.214 4.858 4.640 0.005 0.000 0.224 48 D C 1.687 177.971 176.300 -0.027 0.000 1.029 48 D CA 0.694 54.683 54.000 -0.019 0.000 0.879 48 D CB -0.754 40.032 40.800 -0.023 0.000 0.906 48 D HN 0.654 nan 8.370 nan 0.000 0.528 49 G N -0.075 108.713 108.800 -0.020 0.000 2.194 49 G HA2 -0.275 3.688 3.960 0.005 0.000 0.236 49 G HA3 -0.275 3.688 3.960 0.005 0.000 0.236 49 G C 0.462 175.353 174.900 -0.014 0.000 0.987 49 G CA 0.377 45.467 45.100 -0.018 0.000 0.635 49 G HN 0.814 nan 8.290 nan 0.000 0.520 50 S N -0.322 115.368 115.700 -0.017 0.000 2.624 50 S HA 0.731 5.204 4.470 0.005 0.000 0.263 50 S C 0.067 174.676 174.600 0.016 0.000 1.287 50 S CA 0.725 58.926 58.200 0.003 0.000 0.990 50 S CB 1.889 65.082 63.200 -0.012 0.000 0.950 50 S HN 0.714 nan 8.310 nan 0.000 0.561 51 T N 1.138 115.725 114.554 0.055 0.000 2.900 51 T HA 0.496 4.850 4.350 0.005 0.000 0.295 51 T C -1.599 173.042 174.700 -0.098 0.000 1.044 51 T CA -0.680 61.368 62.100 -0.085 0.000 0.995 51 T CB 1.449 70.199 68.868 -0.196 0.000 1.072 51 T HN 0.604 nan 8.240 nan 0.000 0.473 52 D N 1.354 121.626 120.400 -0.213 0.000 2.193 52 D HA 0.441 5.084 4.640 0.005 0.000 0.244 52 D C -0.990 175.142 176.300 -0.280 0.000 1.064 52 D CA -0.000 53.958 54.000 -0.070 0.000 0.845 52 D CB 0.861 41.675 40.800 0.023 0.000 1.148 52 D HN 0.410 nan 8.370 nan 0.000 0.464 53 Y N 0.603 120.964 120.300 0.102 0.000 2.376 53 Y HA 0.540 5.096 4.550 0.009 0.000 0.340 53 Y C 1.130 177.082 175.900 0.086 0.000 0.965 53 Y CA -0.432 57.718 58.100 0.085 0.000 1.078 53 Y CB 2.129 40.635 38.460 0.078 0.000 1.193 53 Y HN 0.621 nan 8.280 nan 0.000 0.452 54 G N 1.661 110.579 108.800 0.197 0.000 2.698 54 G HA2 -0.256 3.708 3.960 0.005 0.000 0.225 54 G HA3 -0.256 3.708 3.960 0.005 0.000 0.225 54 G C 0.727 175.688 174.900 0.103 0.000 1.345 54 G CA -0.250 44.937 45.100 0.146 0.000 0.871 54 G HN 1.078 nan 8.290 nan 0.000 0.540 55 I N -2.155 118.458 120.570 0.071 0.000 2.315 55 I HA 0.001 4.174 4.170 0.005 0.000 0.251 55 I C 2.007 178.129 176.117 0.008 0.000 1.125 55 I CA 1.957 63.278 61.300 0.035 0.000 1.392 55 I CB -0.328 37.658 38.000 -0.025 0.000 1.065 55 I HN 0.306 nan 8.210 nan 0.000 0.424 56 L N 0.811 122.054 121.223 0.034 0.000 2.910 56 L HA 0.246 4.589 4.340 0.005 0.000 0.252 56 L C 0.082 177.126 176.870 0.289 0.000 1.195 56 L CA -0.158 54.714 54.840 0.052 0.000 1.003 56 L CB 0.003 42.028 42.059 -0.057 0.000 1.328 56 L HN 0.238 nan 8.230 nan 0.000 0.540 57 Q N 0.953 120.883 119.800 0.216 0.000 2.452 57 Q HA -0.182 4.161 4.340 0.005 0.000 0.318 57 Q C -0.156 176.015 176.000 0.286 0.000 1.386 57 Q CA 0.952 56.890 55.803 0.225 0.000 0.872 57 Q CB -1.668 27.188 28.738 0.197 0.000 1.151 57 Q HN 0.509 nan 8.270 nan 0.000 0.417 58 I N 1.164 121.915 120.570 0.300 0.000 2.496 58 I HA 0.051 4.224 4.170 0.005 0.000 0.285 58 I C 1.103 177.439 176.117 0.366 0.000 1.080 58 I CA -0.165 61.308 61.300 0.288 0.000 1.404 58 I CB 0.555 38.692 38.000 0.227 0.000 1.403 58 I HN 0.065 nan 8.210 nan 0.000 0.539 59 N N 3.961 122.907 118.700 0.409 0.000 2.444 59 N HA 0.037 4.781 4.740 0.005 0.000 0.271 59 N C 0.980 176.702 175.510 0.354 0.000 1.069 59 N CA -0.105 53.164 53.050 0.365 0.000 0.965 59 N CB 1.335 40.018 38.487 0.327 0.000 1.092 59 N HN 0.627 nan 8.380 nan 0.000 0.476 60 S N 3.221 119.093 115.700 0.287 0.000 2.500 60 S HA -0.149 4.324 4.470 0.005 0.000 0.239 60 S C 1.755 176.343 174.600 -0.019 0.000 0.989 60 S CA 0.511 58.811 58.200 0.167 0.000 0.951 60 S CB -0.029 63.296 63.200 0.209 0.000 0.759 60 S HN 0.647 nan 8.310 nan 0.000 0.523 61 R N 0.279 120.724 120.500 -0.091 0.000 2.105 61 R HA -0.054 4.290 4.340 0.005 0.000 0.239 61 R C 1.217 177.042 176.300 -0.793 0.000 1.135 61 R CA 2.107 57.951 56.100 -0.427 0.000 0.967 61 R CB -0.330 29.742 30.300 -0.381 0.000 0.861 61 R HN 0.674 nan 8.270 nan 0.000 0.442 62 W N -3.834 117.279 121.300 -0.311 0.000 3.231 62 W HA 0.240 4.902 4.660 0.003 0.000 0.234 62 W C 1.117 177.242 176.519 -0.657 0.000 1.099 62 W CA -0.698 56.231 57.345 -0.694 0.000 1.467 62 W CB 0.019 28.665 29.460 -1.356 0.000 0.800 62 W HN -0.011 nan 8.180 nan 0.000 0.739 63 W N -0.226 121.195 121.300 0.203 0.000 2.842 63 W HA 0.267 4.929 4.660 0.002 0.000 0.267 63 W C 0.688 177.245 176.519 0.064 0.000 1.219 63 W CA 0.004 57.428 57.345 0.133 0.000 1.458 63 W CB 0.056 29.588 29.460 0.120 0.000 1.006 63 W HN -0.313 nan 8.180 nan 0.000 0.603 64 c N -0.695 118.028 118.600 0.204 0.000 3.090 64 c HA 0.651 5.224 4.570 0.005 0.000 0.305 64 c C -0.628 173.460 174.090 -0.003 0.000 1.292 64 c CA -1.349 55.026 56.329 0.076 0.000 1.482 64 c CB 0.957 43.476 42.510 0.016 0.000 1.897 64 c HN 0.150 nan 8.230 nan 0.000 0.469 65 N N 0.971 119.645 118.700 -0.042 0.000 2.422 65 N HA 0.454 5.198 4.740 0.005 0.000 0.266 65 N C 0.175 175.627 175.510 -0.096 0.000 1.007 65 N CA -0.009 53.008 53.050 -0.056 0.000 0.941 65 N CB 0.986 39.449 38.487 -0.041 0.000 1.115 65 N HN 0.862 nan 8.380 nan 0.000 0.492 66 D N 2.156 122.514 120.400 -0.070 0.000 2.469 66 D HA 0.189 4.833 4.640 0.005 0.000 0.213 66 D C 1.074 177.368 176.300 -0.009 0.000 1.135 66 D CA 0.222 54.188 54.000 -0.056 0.000 0.834 66 D CB -0.337 40.468 40.800 0.009 0.000 1.009 66 D HN 0.675 nan 8.370 nan 0.000 0.507 67 G N 2.014 110.803 108.800 -0.017 0.000 2.189 67 G HA2 -0.381 3.582 3.960 0.005 0.000 0.267 67 G HA3 -0.381 3.582 3.960 0.005 0.000 0.267 67 G C 0.852 175.749 174.900 -0.005 0.000 0.975 67 G CA 0.539 45.632 45.100 -0.013 0.000 0.644 67 G HN 0.674 nan 8.290 nan 0.000 0.537 68 R N -1.103 119.399 120.500 0.004 0.000 2.592 68 R HA 0.414 4.757 4.340 0.005 0.000 0.439 68 R C -0.387 175.911 176.300 -0.004 0.000 0.995 68 R CA 0.253 56.356 56.100 0.005 0.000 1.141 68 R CB -0.009 30.304 30.300 0.022 0.000 1.495 68 R HN 0.152 nan 8.270 nan 0.000 0.579 69 T N 2.662 117.203 114.554 -0.021 0.000 3.060 69 T HA 0.353 4.706 4.350 0.005 0.000 0.367 69 T C -2.616 172.035 174.700 -0.082 0.000 1.229 69 T CA -1.534 60.537 62.100 -0.048 0.000 1.104 69 T CB 1.609 70.447 68.868 -0.050 0.000 1.083 69 T HN -0.001 nan 8.240 nan 0.000 0.524 70 P HA 0.221 nan 4.420 nan 0.000 0.265 70 P C 1.138 178.364 177.300 -0.123 0.000 1.187 70 P CA 1.009 64.059 63.100 -0.083 0.000 0.766 70 P CB 0.322 31.984 31.700 -0.064 0.000 0.820 71 G N 1.384 110.111 108.800 -0.123 0.000 2.148 71 G HA2 -0.252 3.711 3.960 0.005 0.000 0.254 71 G HA3 -0.252 3.711 3.960 0.005 0.000 0.254 71 G C 0.443 175.200 174.900 -0.239 0.000 0.981 71 G CA 0.273 45.282 45.100 -0.152 0.000 0.670 71 G HN 0.776 nan 8.290 nan 0.000 0.528 72 S N -0.191 115.368 115.700 -0.235 0.000 2.601 72 S HA 0.734 5.207 4.470 0.005 0.000 0.271 72 S C 0.926 175.365 174.600 -0.268 0.000 1.305 72 S CA -0.434 57.576 58.200 -0.317 0.000 1.022 72 S CB 0.767 63.839 63.200 -0.215 0.000 0.940 72 S HN 0.443 nan 8.310 nan 0.000 0.525 73 R N 2.255 122.558 120.500 -0.328 0.000 2.700 73 R HA 0.374 4.717 4.340 0.005 0.000 0.253 73 R C -0.289 175.953 176.300 -0.096 0.000 1.091 73 R CA -0.671 55.339 56.100 -0.150 0.000 1.104 73 R CB 0.178 30.456 30.300 -0.037 0.000 1.202 73 R HN 0.878 nan 8.270 nan 0.000 0.532 74 N N 1.112 119.796 118.700 -0.027 0.000 2.687 74 N HA 0.039 4.783 4.740 0.005 0.000 0.275 74 N C -0.044 175.508 175.510 0.070 0.000 1.789 74 N CA -0.053 53.010 53.050 0.022 0.000 0.806 74 N CB 0.466 38.957 38.487 0.006 0.000 1.256 74 N HN 0.138 nan 8.380 nan 0.000 0.500 75 L N 0.411 121.694 121.223 0.099 0.000 2.291 75 L HA 0.062 4.405 4.340 0.005 0.000 0.214 75 L C 1.793 178.818 176.870 0.259 0.000 1.120 75 L CA 1.044 55.976 54.840 0.153 0.000 0.799 75 L CB -0.715 41.379 42.059 0.058 0.000 0.925 75 L HN 0.604 nan 8.230 nan 0.000 0.446 76 c N -0.114 118.666 118.600 0.299 0.000 2.626 76 c HA 0.158 4.731 4.570 0.005 0.000 0.266 76 c C 0.948 175.105 174.090 0.113 0.000 1.317 76 c CA -0.683 55.770 56.329 0.207 0.000 1.716 76 c CB -1.376 41.258 42.510 0.207 0.000 1.819 76 c HN 0.622 nan 8.230 nan 0.000 0.578 77 N N 1.735 120.491 118.700 0.094 0.000 2.714 77 N HA -0.187 4.556 4.740 0.005 0.000 0.253 77 N C -0.604 174.926 175.510 0.033 0.000 1.024 77 N CA 1.478 54.559 53.050 0.052 0.000 0.726 77 N CB -1.364 37.149 38.487 0.044 0.000 0.908 77 N HN 0.758 nan 8.380 nan 0.000 0.542 78 I N -4.308 116.279 120.570 0.028 0.000 2.827 78 I HA 0.598 4.772 4.170 0.005 0.000 0.298 78 I C -2.805 173.297 176.117 -0.024 0.000 1.235 78 I CA -2.392 58.910 61.300 0.004 0.000 1.021 78 I CB 2.773 40.777 38.000 0.007 0.000 1.259 78 I HN -0.301 nan 8.210 nan 0.000 0.427 79 P HA 0.160 nan 4.420 nan 0.000 0.271 79 P C 0.548 177.759 177.300 -0.150 0.000 1.216 79 P CA -0.191 62.857 63.100 -0.086 0.000 0.771 79 P CB 0.999 32.659 31.700 -0.067 0.000 0.864 80 c N 1.672 120.101 118.600 -0.285 0.000 2.411 80 c HA -0.154 4.420 4.570 0.005 0.000 0.279 80 c C 2.918 176.746 174.090 -0.437 0.000 1.288 80 c CA 1.797 57.793 56.329 -0.555 0.000 1.764 80 c CB -1.878 39.844 42.510 -1.312 0.000 1.974 80 c HN 0.724 nan 8.230 nan 0.000 0.498 81 S N 2.157 117.694 115.700 -0.273 0.000 2.402 81 S HA -0.211 4.262 4.470 0.005 0.000 0.233 81 S C 1.931 176.506 174.600 -0.041 0.000 1.030 81 S CA 1.560 59.704 58.200 -0.094 0.000 1.003 81 S CB -0.598 62.575 63.200 -0.044 0.000 0.813 81 S HN 0.681 nan 8.310 nan 0.000 0.477 82 A N 1.765 124.553 122.820 -0.055 0.000 2.024 82 A HA 0.159 4.483 4.320 0.005 0.000 0.220 82 A C 2.149 179.730 177.584 -0.005 0.000 1.164 82 A CA 1.270 53.293 52.037 -0.023 0.000 0.643 82 A CB -0.792 18.193 19.000 -0.025 0.000 0.806 82 A HN 0.610 nan 8.150 nan 0.000 0.451 83 L N -0.760 120.462 121.223 -0.002 0.000 2.610 83 L HA 0.070 4.413 4.340 0.005 0.000 0.232 83 L C 1.247 178.168 176.870 0.086 0.000 1.149 83 L CA 0.167 55.034 54.840 0.046 0.000 0.872 83 L CB -0.189 41.922 42.059 0.087 0.000 0.992 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.796 119.475 121.223 0.080 0.000 2.693 84 L HA 0.170 4.513 4.340 0.005 0.000 0.235 84 L C 1.220 178.134 176.870 0.073 0.000 1.127 84 L CA -0.143 54.757 54.840 0.099 0.000 0.914 84 L CB 0.365 42.495 42.059 0.120 0.000 1.193 84 L HN 0.060 nan 8.230 nan 0.000 0.502 85 S N 0.127 115.858 115.700 0.052 0.000 2.573 85 S HA -0.008 4.466 4.470 0.005 0.000 0.277 85 S C 1.576 176.214 174.600 0.065 0.000 1.346 85 S CA 0.217 58.443 58.200 0.043 0.000 1.034 85 S CB 1.092 64.307 63.200 0.024 0.000 0.879 85 S HN 0.417 nan 8.310 nan 0.000 0.528 86 S N 2.138 117.870 115.700 0.054 0.000 2.419 86 S HA -0.082 4.391 4.470 0.005 0.000 0.233 86 S C 0.557 175.226 174.600 0.115 0.000 1.016 86 S CA 0.650 58.890 58.200 0.067 0.000 0.974 86 S CB -0.317 62.880 63.200 -0.005 0.000 0.786 86 S HN 0.814 nan 8.310 nan 0.000 0.492 87 D N 1.699 122.137 120.400 0.064 0.000 2.295 87 D HA 0.185 4.829 4.640 0.005 0.000 0.248 87 D C 1.048 177.326 176.300 -0.036 0.000 1.154 87 D CA -0.418 53.604 54.000 0.037 0.000 0.857 87 D CB 1.054 41.871 40.800 0.028 0.000 1.117 87 D HN 0.464 nan 8.370 nan 0.000 0.468 88 I N 1.031 121.507 120.570 -0.156 0.000 3.684 88 I HA -0.013 4.160 4.170 0.005 0.000 0.304 88 I C 1.324 177.234 176.117 -0.344 0.000 1.278 88 I CA -0.235 60.907 61.300 -0.263 0.000 1.272 88 I CB -0.055 37.713 38.000 -0.387 0.000 1.029 88 I HN 0.111 nan 8.210 nan 0.000 0.458 89 T N 2.062 116.428 114.554 -0.315 0.000 2.624 89 T HA -0.263 4.091 4.350 0.005 0.000 0.268 89 T C 2.171 176.804 174.700 -0.112 0.000 1.041 89 T CA 2.272 64.272 62.100 -0.167 0.000 1.159 89 T CB -0.373 68.505 68.868 0.017 0.000 0.863 89 T HN 0.644 nan 8.240 nan 0.000 0.434 90 A N 1.139 123.912 122.820 -0.078 0.000 1.908 90 A HA -0.118 4.205 4.320 0.005 0.000 0.218 90 A C 2.651 180.193 177.584 -0.069 0.000 1.181 90 A CA 2.121 54.126 52.037 -0.053 0.000 0.627 90 A CB -0.927 18.057 19.000 -0.027 0.000 0.818 90 A HN 0.447 nan 8.150 nan 0.000 0.445 91 S N -0.674 114.973 115.700 -0.088 0.000 2.368 91 S HA -0.105 4.368 4.470 0.005 0.000 0.224 91 S C 1.919 176.429 174.600 -0.150 0.000 1.029 91 S CA 1.330 59.480 58.200 -0.084 0.000 0.988 91 S CB -0.399 62.754 63.200 -0.078 0.000 0.838 91 S HN 0.341 nan 8.310 nan 0.000 0.462 92 V N 2.957 122.736 119.914 -0.226 0.000 2.295 92 V HA -0.176 3.947 4.120 0.005 0.000 0.246 92 V C 2.100 178.018 176.094 -0.293 0.000 1.049 92 V CA 1.651 63.761 62.300 -0.316 0.000 1.024 92 V CB -0.812 30.813 31.823 -0.330 0.000 0.648 92 V HN 0.410 nan 8.190 nan 0.000 0.447 93 N N -0.602 117.980 118.700 -0.195 0.000 2.166 93 N HA -0.183 4.560 4.740 0.005 0.000 0.186 93 N C 1.820 177.241 175.510 -0.149 0.000 1.019 93 N CA 1.767 54.718 53.050 -0.164 0.000 0.856 93 N CB -0.903 37.533 38.487 -0.085 0.000 0.993 93 N HN 0.573 nan 8.380 nan 0.000 0.426 94 c N 0.737 119.268 118.600 -0.114 0.000 2.457 94 c HA 0.218 4.792 4.570 0.005 0.000 0.278 94 c C 2.718 176.702 174.090 -0.177 0.000 1.309 94 c CA 0.833 57.104 56.329 -0.098 0.000 1.735 94 c CB -1.210 41.282 42.510 -0.030 0.000 1.992 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.424 123.169 122.820 -0.125 0.000 1.972 95 A HA -0.185 4.138 4.320 0.005 0.000 0.219 95 A C 2.170 179.718 177.584 -0.061 0.000 1.169 95 A CA 1.818 53.865 52.037 0.017 0.000 0.635 95 A CB -0.566 18.433 19.000 -0.000 0.000 0.810 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.129 120.082 120.400 -0.315 0.000 2.063 96 K HA -0.156 4.167 4.320 0.005 0.000 0.208 96 K C 2.039 178.609 176.600 -0.051 0.000 1.048 96 K CA 1.729 57.763 56.287 -0.422 0.000 0.928 96 K CB -0.160 31.884 32.500 -0.760 0.000 0.713 96 K HN 0.460 nan 8.250 nan 0.000 0.442 97 K N 0.647 120.988 120.400 -0.099 0.000 2.057 97 K HA -0.083 4.240 4.320 0.005 0.000 0.206 97 K C 2.115 178.603 176.600 -0.186 0.000 1.050 97 K CA 1.227 57.481 56.287 -0.055 0.000 0.935 97 K CB -0.142 32.347 32.500 -0.017 0.000 0.715 97 K HN 0.081 nan 8.250 nan 0.000 0.439 98 I N 0.455 120.722 120.570 -0.505 0.000 2.142 98 I HA -0.264 3.909 4.170 0.005 0.000 0.240 98 I C 2.296 178.246 176.117 -0.279 0.000 1.078 98 I CA 0.999 61.837 61.300 -0.770 0.000 1.343 98 I CB -0.266 37.084 38.000 -1.082 0.000 1.046 98 I HN -0.024 nan 8.210 nan 0.000 0.405 99 V N -0.111 119.810 119.914 0.011 0.000 2.913 99 V HA -0.190 3.933 4.120 0.005 0.000 0.260 99 V C 2.108 178.297 176.094 0.159 0.000 1.098 99 V CA 1.971 64.365 62.300 0.157 0.000 1.121 99 V CB -0.136 31.956 31.823 0.448 0.000 0.714 99 V HN 0.380 nan 8.190 nan 0.000 0.487 100 S N 0.469 116.260 115.700 0.152 0.000 2.558 100 S HA -0.036 4.437 4.470 0.005 0.000 0.217 100 S C 1.343 175.994 174.600 0.085 0.000 0.975 100 S CA 0.645 58.930 58.200 0.141 0.000 0.912 100 S CB -0.127 63.177 63.200 0.173 0.000 0.776 100 S HN 0.944 nan 8.310 nan 0.000 0.526 101 D N 0.666 121.101 120.400 0.058 0.000 2.336 101 D HA 0.203 4.846 4.640 0.005 0.000 0.229 101 D C 1.254 177.569 176.300 0.024 0.000 1.061 101 D CA 0.783 54.820 54.000 0.061 0.000 0.875 101 D CB -0.310 40.569 40.800 0.131 0.000 0.904 101 D HN 0.362 nan 8.370 nan 0.000 0.525 102 G N 0.287 109.103 108.800 0.027 0.000 2.481 102 G HA2 -0.242 3.721 3.960 0.005 0.000 0.200 102 G HA3 -0.242 3.721 3.960 0.005 0.000 0.200 102 G C 0.855 175.770 174.900 0.026 0.000 1.012 102 G CA -0.103 45.010 45.100 0.021 0.000 0.676 102 G HN 0.292 nan 8.290 nan 0.000 0.488 103 N N 1.852 120.558 118.700 0.010 0.000 2.214 103 N HA 0.381 5.125 4.740 0.005 0.000 0.214 103 N C 1.525 177.053 175.510 0.029 0.000 1.132 103 N CA 1.380 54.443 53.050 0.021 0.000 0.856 103 N CB 0.954 39.441 38.487 0.000 0.000 1.020 103 N HN 1.269 nan 8.380 nan 0.000 0.509 104 G N 1.979 110.801 108.800 0.036 0.000 2.582 104 G HA2 -0.352 3.612 3.960 0.005 0.000 0.288 104 G HA3 -0.352 3.612 3.960 0.005 0.000 0.288 104 G C 0.765 175.516 174.900 -0.249 0.000 1.247 104 G CA 0.347 45.465 45.100 0.030 0.000 0.972 104 G HN 0.268 nan 8.290 nan 0.000 0.557 105 M N 1.589 120.769 119.600 -0.701 0.000 2.618 105 M HA 0.058 4.541 4.480 0.005 0.000 0.240 105 M C 1.918 178.057 176.300 -0.268 0.000 1.123 105 M CA 0.359 55.117 55.300 -0.902 0.000 1.060 105 M CB -0.305 30.837 32.600 -2.430 0.000 1.535 105 M HN 0.458 nan 8.290 nan 0.000 0.507 106 N N 1.109 119.806 118.700 -0.006 0.000 2.520 106 N HA -0.061 4.682 4.740 0.005 0.000 0.185 106 N C 1.643 177.202 175.510 0.083 0.000 1.068 106 N CA 0.939 54.132 53.050 0.238 0.000 0.911 106 N CB 0.002 38.616 38.487 0.212 0.000 0.961 106 N HN 0.355 nan 8.380 nan 0.000 0.446 107 A N 0.397 123.149 122.820 -0.114 0.000 2.024 107 A HA -0.123 4.201 4.320 0.005 0.000 0.220 107 A C 0.672 178.025 177.584 -0.386 0.000 1.164 107 A CA 0.661 52.490 52.037 -0.348 0.000 0.643 107 A CB -0.244 18.325 19.000 -0.719 0.000 0.806 107 A HN 0.298 nan 8.150 nan 0.000 0.451 108 W N -0.116 121.187 121.300 0.005 0.000 2.283 108 W HA 0.370 5.031 4.660 0.002 0.000 0.317 108 W C 1.099 177.701 176.519 0.138 0.000 1.042 108 W CA -0.792 56.589 57.345 0.059 0.000 1.348 108 W CB 0.990 30.459 29.460 0.015 0.000 1.216 108 W HN 0.055 nan 8.180 nan 0.000 0.404 109 V N 4.851 124.910 119.914 0.242 0.000 2.332 109 V HA -0.312 3.811 4.120 0.005 0.000 0.248 109 V C 2.027 178.225 176.094 0.173 0.000 1.055 109 V CA 3.028 65.435 62.300 0.177 0.000 1.038 109 V CB -0.329 31.558 31.823 0.106 0.000 0.651 109 V HN 0.583 nan 8.190 nan 0.000 0.450 110 A N -1.157 121.781 122.820 0.196 0.000 1.933 110 A HA -0.264 4.060 4.320 0.005 0.000 0.218 110 A C 1.946 179.628 177.584 0.163 0.000 1.175 110 A CA 1.878 53.999 52.037 0.139 0.000 0.628 110 A CB -1.111 17.987 19.000 0.162 0.000 0.814 110 A HN 0.880 nan 8.150 nan 0.000 0.444 111 W N 0.620 121.974 121.300 0.091 0.000 2.355 111 W HA -0.211 4.453 4.660 0.006 0.000 0.309 111 W C 2.409 178.949 176.519 0.035 0.000 1.206 111 W CA 2.142 59.508 57.345 0.035 0.000 1.284 111 W CB -0.180 29.264 29.460 -0.027 0.000 1.145 111 W HN 0.300 nan 8.180 nan 0.000 0.502 112 R N 0.189 120.800 120.500 0.186 0.000 2.091 112 R HA -0.202 4.141 4.340 0.005 0.000 0.238 112 R C 1.784 177.958 176.300 -0.209 0.000 1.136 112 R CA 2.028 58.087 56.100 -0.069 0.000 0.959 112 R CB -0.580 29.804 30.300 0.140 0.000 0.856 112 R HN 0.175 nan 8.270 nan 0.000 0.437 113 N N -0.190 118.439 118.700 -0.119 0.000 2.415 113 N HA -0.021 4.723 4.740 0.005 0.000 0.176 113 N C 0.982 176.373 175.510 -0.198 0.000 1.042 113 N CA 0.881 53.852 53.050 -0.133 0.000 0.902 113 N CB 0.293 38.729 38.487 -0.085 0.000 0.986 113 N HN 0.301 nan 8.380 nan 0.000 0.447 114 R N -1.699 118.657 120.500 -0.240 0.000 2.453 114 R HA 0.334 4.677 4.340 0.005 0.000 0.233 114 R C 1.011 177.207 176.300 -0.174 0.000 0.895 114 R CA 0.050 55.972 56.100 -0.296 0.000 1.028 114 R CB 0.520 30.453 30.300 -0.611 0.000 1.255 114 R HN 0.108 nan 8.270 nan 0.000 0.571 115 c N 0.446 118.870 118.600 -0.295 0.000 2.426 115 c HA 0.192 4.766 4.570 0.005 0.000 0.436 115 c C 0.937 174.708 174.090 -0.531 0.000 1.380 115 c CA -0.498 55.649 56.329 -0.302 0.000 2.446 115 c CB 0.096 42.402 42.510 -0.339 0.000 2.794 115 c HN 0.270 nan 8.230 nan 0.000 0.559 116 K N 1.219 120.946 120.400 -1.123 0.000 2.504 116 K HA 0.256 4.580 4.320 0.005 0.000 0.278 116 K C 1.197 177.577 176.600 -0.368 0.000 1.025 116 K CA 1.353 57.056 56.287 -0.972 0.000 1.093 116 K CB -0.245 31.561 32.500 -1.157 0.000 0.873 116 K HN 0.697 nan 8.250 nan 0.000 0.483 117 G N 2.346 111.044 108.800 -0.170 0.000 2.234 117 G HA2 -0.335 3.628 3.960 0.005 0.000 0.260 117 G HA3 -0.335 3.628 3.960 0.005 0.000 0.260 117 G C 0.290 175.169 174.900 -0.035 0.000 0.987 117 G CA 0.671 45.728 45.100 -0.071 0.000 0.625 117 G HN 0.879 nan 8.290 nan 0.000 0.532 118 T N -1.660 112.874 114.554 -0.034 0.000 2.788 118 T HA 0.489 4.842 4.350 0.005 0.000 0.280 118 T C 0.155 174.894 174.700 0.065 0.000 0.984 118 T CA 0.427 62.541 62.100 0.022 0.000 0.972 118 T CB 1.606 70.508 68.868 0.056 0.000 1.039 118 T HN 0.130 nan 8.240 nan 0.000 0.530 119 D N 1.048 121.488 120.400 0.066 0.000 2.545 119 D HA 0.098 4.741 4.640 0.005 0.000 0.227 119 D C 1.561 177.935 176.300 0.123 0.000 1.150 119 D CA -0.373 53.667 54.000 0.066 0.000 1.046 119 D CB -0.464 40.348 40.800 0.020 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 1.179 121.214 119.914 0.201 0.000 2.759 120 V HA -0.184 3.939 4.120 0.005 0.000 0.256 120 V C 2.039 178.323 176.094 0.318 0.000 1.080 120 V CA 1.227 63.746 62.300 0.366 0.000 1.101 120 V CB -0.787 31.236 31.823 0.332 0.000 0.698 120 V HN 0.423 nan 8.190 nan 0.000 0.477 121 Q N 0.602 120.508 119.800 0.177 0.000 2.234 121 Q HA -0.151 4.193 4.340 0.005 0.000 0.206 121 Q C 2.286 178.337 176.000 0.085 0.000 0.980 121 Q CA 1.682 57.563 55.803 0.131 0.000 0.869 121 Q CB -0.372 28.415 28.738 0.082 0.000 0.912 121 Q HN 0.787 nan 8.270 nan 0.000 0.436 122 A N -0.086 122.736 122.820 0.003 0.000 1.986 122 A HA -0.210 4.113 4.320 0.005 0.000 0.220 122 A C 1.421 178.892 177.584 -0.188 0.000 1.171 122 A CA 1.384 53.331 52.037 -0.149 0.000 0.640 122 A CB -1.138 17.687 19.000 -0.292 0.000 0.811 122 A HN 0.661 nan 8.150 nan 0.000 0.451 123 W N 0.074 121.412 121.300 0.063 0.000 2.421 123 W HA 0.006 4.670 4.660 0.007 0.000 0.270 123 W C 1.749 178.301 176.519 0.054 0.000 1.233 123 W CA 0.967 58.355 57.345 0.071 0.000 1.226 123 W CB -0.158 29.355 29.460 0.088 0.000 1.121 123 W HN 0.530 nan 8.180 nan 0.000 0.579 124 I N -1.953 118.748 120.570 0.219 0.000 4.025 124 I HA 0.340 4.513 4.170 0.005 0.000 0.336 124 I C 0.922 177.083 176.117 0.075 0.000 1.390 124 I CA -0.607 60.777 61.300 0.140 0.000 1.099 124 I CB -0.306 37.773 38.000 0.132 0.000 1.049 124 I HN -0.324 nan 8.210 nan 0.000 0.394 125 R N 2.201 122.727 120.500 0.043 0.000 2.484 125 R HA 0.298 4.641 4.340 0.005 0.000 0.293 125 R C 1.293 177.601 176.300 0.013 0.000 1.023 125 R CA 1.535 57.643 56.100 0.013 0.000 1.037 125 R CB 0.213 30.499 30.300 -0.023 0.000 0.951 125 R HN 0.604 nan 8.270 nan 0.000 0.418 126 G N 2.746 111.554 108.800 0.014 0.000 2.199 126 G HA2 -0.303 3.660 3.960 0.005 0.000 0.254 126 G HA3 -0.303 3.660 3.960 0.005 0.000 0.254 126 G C 0.054 174.964 174.900 0.017 0.000 0.982 126 G CA 0.068 45.176 45.100 0.012 0.000 0.632 126 G HN 0.682 nan 8.290 nan 0.000 0.529 127 c N 1.256 119.871 118.600 0.025 0.000 2.585 127 c HA 0.581 5.154 4.570 0.005 0.000 0.406 127 c C 1.185 175.287 174.090 0.021 0.000 1.312 127 c CA -0.614 55.730 56.329 0.024 0.000 1.924 127 c CB 0.403 42.932 42.510 0.031 0.000 2.578 127 c HN 0.603 nan 8.230 nan 0.000 0.580 128 R N 3.259 123.769 120.500 0.016 0.000 2.242 128 R HA 0.517 4.860 4.340 0.005 0.000 0.334 128 R C -0.717 175.592 176.300 0.015 0.000 1.071 128 R CA -0.003 56.106 56.100 0.014 0.000 0.922 128 R CB 0.050 30.357 30.300 0.011 0.000 1.023 128 R HN 0.751 nan 8.270 nan 0.000 0.458 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502