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 2aub_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 0.000 176.643 176.600 0.071 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 2 V N 5.416 125.354 119.914 0.040 0.000 2.320 2 V HA 0.351 4.465 4.120 -0.010 0.000 0.265 2 V C -0.157 175.998 176.094 0.102 0.000 1.048 2 V CA -0.473 61.904 62.300 0.129 0.000 0.865 2 V CB -0.169 31.719 31.823 0.108 0.000 1.043 2 V HN 0.542 nan 8.190 nan 0.000 0.474 3 F N 2.880 122.865 119.950 0.059 0.000 2.506 3 F HA 0.456 4.986 4.527 0.005 0.000 0.351 3 F C 1.435 177.207 175.800 -0.047 0.000 1.136 3 F CA 0.713 58.695 58.000 -0.030 0.000 1.298 3 F CB 0.624 39.550 39.000 -0.124 0.000 1.145 3 F HN 0.542 nan 8.300 nan 0.000 0.593 4 G N 2.467 111.311 108.800 0.074 0.000 2.606 4 G HA2 0.146 4.099 3.960 -0.010 0.000 0.252 4 G HA3 0.146 4.099 3.960 -0.010 0.000 0.252 4 G C 0.865 175.660 174.900 -0.175 0.000 1.206 4 G CA -0.547 44.565 45.100 0.021 0.000 0.861 4 G HN 0.788 nan 8.290 nan 0.000 0.561 5 R N -0.182 120.212 120.500 -0.178 0.000 2.082 5 R HA -0.130 4.204 4.340 -0.010 0.000 0.234 5 R C 2.458 178.646 176.300 -0.186 0.000 1.136 5 R CA 2.196 58.107 56.100 -0.315 0.000 0.935 5 R CB -0.733 29.625 30.300 0.095 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.736 119.306 118.600 -0.050 0.000 2.435 6 c HA -0.023 4.541 4.570 -0.010 0.000 0.279 6 c C 2.505 176.585 174.090 -0.018 0.000 1.321 6 c CA 0.627 56.944 56.329 -0.020 0.000 1.752 6 c CB -0.827 41.686 42.510 0.006 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.658 120.860 120.200 0.003 0.000 2.049 7 E HA -0.271 4.073 4.350 -0.010 0.000 0.198 7 E C 2.038 178.713 176.600 0.126 0.000 1.007 7 E CA 1.373 57.827 56.400 0.089 0.000 0.809 7 E CB -0.204 29.563 29.700 0.111 0.000 0.749 7 E HN 0.504 nan 8.360 nan 0.000 0.450 8 L N 0.763 121.983 121.223 -0.004 0.000 2.056 8 L HA -0.063 4.271 4.340 -0.010 0.000 0.207 8 L C 2.286 179.030 176.870 -0.209 0.000 1.078 8 L CA 2.115 56.784 54.840 -0.284 0.000 0.749 8 L CB -0.761 40.946 42.059 -0.586 0.000 0.901 8 L HN 0.190 nan 8.230 nan 0.000 0.433 9 A N -0.324 122.412 122.820 -0.140 0.000 1.892 9 A HA -0.209 4.105 4.320 -0.010 0.000 0.218 9 A C 2.468 180.026 177.584 -0.043 0.000 1.188 9 A CA 2.175 54.174 52.037 -0.062 0.000 0.631 9 A CB -1.284 17.711 19.000 -0.008 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.447 10 A N -0.376 122.428 122.820 -0.026 0.000 1.902 10 A HA 0.147 4.461 4.320 -0.010 0.000 0.217 10 A C 2.511 180.078 177.584 -0.028 0.000 1.181 10 A CA 2.235 54.263 52.037 -0.016 0.000 0.623 10 A CB -0.996 18.005 19.000 0.001 0.000 0.818 10 A HN 1.099 nan 8.150 nan 0.000 0.443 11 A N -0.702 122.110 122.820 -0.013 0.000 1.898 11 A HA -0.058 4.256 4.320 -0.010 0.000 0.216 11 A C 2.256 179.844 177.584 0.008 0.000 1.181 11 A CA 1.685 53.730 52.037 0.013 0.000 0.620 11 A CB -0.521 18.513 19.000 0.057 0.000 0.819 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.711 118.839 119.600 -0.085 0.000 2.117 12 M HA -0.177 4.297 4.480 -0.010 0.000 0.262 12 M C 2.288 178.524 176.300 -0.107 0.000 1.065 12 M CA 2.117 57.337 55.300 -0.133 0.000 1.114 12 M CB -0.306 32.180 32.600 -0.189 0.000 1.361 12 M HN 0.491 nan 8.290 nan 0.000 0.408 13 K N 0.569 120.925 120.400 -0.073 0.000 2.057 13 K HA -0.208 4.106 4.320 -0.010 0.000 0.207 13 K C 2.110 178.668 176.600 -0.071 0.000 1.049 13 K CA 1.500 57.755 56.287 -0.054 0.000 0.931 13 K CB -0.119 32.366 32.500 -0.025 0.000 0.714 13 K HN 0.171 nan 8.250 nan 0.000 0.440 14 R N -0.308 120.129 120.500 -0.104 0.000 2.120 14 R HA -0.133 4.200 4.340 -0.010 0.000 0.234 14 R C 1.384 177.544 176.300 -0.234 0.000 1.123 14 R CA 1.508 57.501 56.100 -0.177 0.000 0.975 14 R CB -0.155 29.994 30.300 -0.251 0.000 0.866 14 R HN 0.388 nan 8.270 nan 0.000 0.446 15 H N -0.936 118.065 119.070 -0.115 0.000 2.547 15 H HA 0.140 4.689 4.556 -0.012 0.000 0.274 15 H C 0.792 176.014 175.328 -0.176 0.000 1.024 15 H CA 0.883 56.844 56.048 -0.145 0.000 1.155 15 H CB 0.658 30.311 29.762 -0.183 0.000 1.344 15 H HN 0.600 nan 8.280 nan 0.000 0.598 16 G N 1.027 109.794 108.800 -0.055 0.000 2.137 16 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.237 16 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.237 16 G C 1.039 175.882 174.900 -0.095 0.000 1.002 16 G CA 0.307 45.380 45.100 -0.044 0.000 0.702 16 G HN 0.440 nan 8.290 nan 0.000 0.515 17 L N -0.059 121.018 121.223 -0.244 0.000 2.446 17 L HA 0.166 4.500 4.340 -0.010 0.000 0.219 17 L C 1.249 178.023 176.870 -0.159 0.000 1.116 17 L CA 0.114 54.674 54.840 -0.467 0.000 0.844 17 L CB 0.004 41.460 42.059 -1.005 0.000 0.970 17 L HN 0.214 nan 8.230 nan 0.000 0.457 18 D N 1.033 121.430 120.400 -0.004 0.000 2.412 18 D HA -0.094 4.540 4.640 -0.010 0.000 0.257 18 D C 0.653 177.060 176.300 0.180 0.000 1.217 18 D CA 0.507 54.583 54.000 0.127 0.000 0.897 18 D CB 0.308 41.158 40.800 0.084 0.000 1.132 18 D HN -0.020 nan 8.370 nan 0.000 0.493 19 N N 2.343 121.205 118.700 0.269 0.000 2.708 19 N HA -0.307 4.427 4.740 -0.010 0.000 0.251 19 N C -0.974 174.686 175.510 0.249 0.000 1.123 19 N CA 0.394 53.582 53.050 0.230 0.000 0.739 19 N CB -1.922 36.636 38.487 0.118 0.000 1.113 19 N HN 0.508 nan 8.380 nan 0.000 0.561 20 Y N 1.727 122.164 120.300 0.227 0.000 2.632 20 Y HA 0.090 4.635 4.550 -0.009 0.000 0.329 20 Y C 1.125 177.231 175.900 0.343 0.000 1.174 20 Y CA 0.248 58.463 58.100 0.192 0.000 1.469 20 Y CB 0.457 38.946 38.460 0.047 0.000 1.242 20 Y HN 0.106 nan 8.280 nan 0.000 0.540 21 R N 3.911 124.276 120.500 -0.225 0.000 3.610 21 R HA -0.224 4.110 4.340 -0.010 0.000 0.274 21 R C 1.006 177.342 176.300 0.060 0.000 1.123 21 R CA 1.032 57.125 56.100 -0.011 0.000 0.747 21 R CB -2.260 28.155 30.300 0.193 0.000 1.149 21 R HN 1.422 nan 8.270 nan 0.000 0.471 22 G N -1.811 106.993 108.800 0.006 0.000 2.159 22 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.256 22 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.256 22 G C -0.231 174.553 174.900 -0.193 0.000 0.977 22 G CA 0.425 45.454 45.100 -0.117 0.000 0.652 22 G HN 0.383 nan 8.290 nan 0.000 0.531 23 Y N 2.386 122.764 120.300 0.130 0.000 2.367 23 Y HA 0.526 5.070 4.550 -0.010 0.000 0.342 23 Y C 1.255 177.280 175.900 0.208 0.000 0.979 23 Y CA -0.231 57.908 58.100 0.066 0.000 1.161 23 Y CB 1.178 39.519 38.460 -0.198 0.000 1.155 23 Y HN 0.376 nan 8.280 nan 0.000 0.503 24 S N 2.457 118.299 115.700 0.237 0.000 2.580 24 S HA -0.026 4.438 4.470 -0.010 0.000 0.266 24 S C 1.169 175.968 174.600 0.331 0.000 1.354 24 S CA -0.731 57.613 58.200 0.240 0.000 1.008 24 S CB 0.733 64.033 63.200 0.166 0.000 0.898 24 S HN 0.761 nan 8.310 nan 0.000 0.555 25 L N 2.568 123.969 121.223 0.296 0.000 2.043 25 L HA 0.063 4.397 4.340 -0.010 0.000 0.212 25 L C 2.423 179.457 176.870 0.274 0.000 1.075 25 L CA 2.493 57.516 54.840 0.305 0.000 0.752 25 L CB -1.551 40.611 42.059 0.173 0.000 0.891 25 L HN 0.997 nan 8.230 nan 0.000 0.432 26 G N -0.973 107.968 108.800 0.235 0.000 2.432 26 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.219 26 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.219 26 G C 1.489 176.513 174.900 0.207 0.000 1.135 26 G CA 0.740 45.999 45.100 0.266 0.000 0.767 26 G HN 0.481 nan 8.290 nan 0.000 0.550 27 N N 0.233 119.032 118.700 0.165 0.000 2.104 27 N HA -0.130 4.604 4.740 -0.010 0.000 0.190 27 N C 1.977 177.387 175.510 -0.168 0.000 1.024 27 N CA 1.291 54.387 53.050 0.077 0.000 0.853 27 N CB -0.283 38.213 38.487 0.014 0.000 1.008 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.096 122.350 121.300 -0.077 0.000 2.381 28 W HA -0.032 4.622 4.660 -0.010 0.000 0.301 28 W C 2.379 178.768 176.519 -0.217 0.000 1.205 28 W CA 0.071 57.276 57.345 -0.233 0.000 1.285 28 W CB -0.683 28.650 29.460 -0.212 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.378 119.580 119.914 0.073 0.000 2.343 29 V HA -0.346 3.768 4.120 -0.010 0.000 0.247 29 V C 2.195 178.123 176.094 -0.277 0.000 1.051 29 V CA 1.736 64.032 62.300 -0.006 0.000 1.036 29 V CB -1.282 30.602 31.823 0.102 0.000 0.654 29 V HN 0.425 nan 8.190 nan 0.000 0.451 30 c N 0.417 118.680 118.600 -0.562 0.000 2.413 30 c HA -0.150 4.414 4.570 -0.010 0.000 0.276 30 c C 3.101 176.865 174.090 -0.543 0.000 1.236 30 c CA 0.993 56.684 56.329 -1.064 0.000 1.735 30 c CB -1.235 40.885 42.510 -0.651 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.347 123.026 122.820 -0.236 0.000 1.883 31 A HA 0.061 4.374 4.320 -0.010 0.000 0.217 31 A C 2.489 179.939 177.584 -0.223 0.000 1.186 31 A CA 2.407 54.343 52.037 -0.168 0.000 0.624 31 A CB -1.263 17.514 19.000 -0.372 0.000 0.822 31 A HN 0.873 nan 8.150 nan 0.000 0.444 32 A N -0.212 122.483 122.820 -0.209 0.000 1.933 32 A HA -0.152 4.162 4.320 -0.010 0.000 0.218 32 A C 2.052 179.484 177.584 -0.254 0.000 1.175 32 A CA 2.401 54.371 52.037 -0.110 0.000 0.628 32 A CB -0.424 18.603 19.000 0.045 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.559 119.494 120.400 -0.578 0.000 2.009 33 K HA -0.128 4.186 4.320 -0.010 0.000 0.210 33 K C 1.237 177.345 176.600 -0.820 0.000 1.049 33 K CA 1.991 57.539 56.287 -1.231 0.000 0.929 33 K CB -0.597 30.864 32.500 -1.733 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 1.007 120.748 119.950 -0.348 0.000 2.664 34 F HA 0.156 4.678 4.527 -0.008 0.000 0.296 34 F C 2.026 177.753 175.800 -0.122 0.000 1.125 34 F CA 0.412 58.290 58.000 -0.204 0.000 1.444 34 F CB -0.026 38.880 39.000 -0.157 0.000 1.114 34 F HN 0.072 nan 8.300 nan 0.000 0.576 35 E N -0.160 120.052 120.200 0.019 0.000 2.051 35 E HA -0.066 4.278 4.350 -0.010 0.000 0.189 35 E C 1.989 178.595 176.600 0.010 0.000 0.979 35 E CA 1.685 58.112 56.400 0.046 0.000 0.803 35 E CB -0.309 29.429 29.700 0.063 0.000 0.761 35 E HN 0.393 nan 8.360 nan 0.000 0.451 36 S N -0.838 114.836 115.700 -0.044 0.000 2.787 36 S HA 0.100 4.564 4.470 -0.010 0.000 0.255 36 S C 0.526 175.087 174.600 -0.065 0.000 1.051 36 S CA 0.124 58.312 58.200 -0.021 0.000 1.124 36 S CB 0.280 63.496 63.200 0.027 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.189 119.761 118.700 -0.213 0.000 2.725 37 N HA -0.219 4.515 4.740 -0.010 0.000 0.249 37 N C -0.494 174.904 175.510 -0.186 0.000 1.103 37 N CA 0.924 53.772 53.050 -0.336 0.000 0.707 37 N CB -2.253 36.140 38.487 -0.157 0.000 1.043 37 N HN 0.553 nan 8.380 nan 0.000 0.553 38 F N -3.581 116.351 119.950 -0.030 0.000 2.988 38 F HA -0.257 4.263 4.527 -0.012 0.000 0.287 38 F C 0.772 176.633 175.800 0.103 0.000 0.781 38 F CA 0.625 58.636 58.000 0.019 0.000 1.221 38 F CB -2.121 36.914 39.000 0.058 0.000 1.392 38 F HN 0.377 nan 8.300 nan 0.000 0.425 39 N N 0.936 119.763 118.700 0.211 0.000 2.457 39 N HA 0.259 4.993 4.740 -0.010 0.000 0.250 39 N C 1.242 176.845 175.510 0.156 0.000 0.982 39 N CA 0.662 53.816 53.050 0.173 0.000 0.941 39 N CB 1.217 39.767 38.487 0.105 0.000 1.120 39 N HN 0.226 nan 8.380 nan 0.000 0.505 40 T N 0.862 115.533 114.554 0.195 0.000 2.929 40 T HA -0.156 4.188 4.350 -0.010 0.000 0.271 40 T C 1.035 175.809 174.700 0.123 0.000 1.085 40 T CA 1.266 63.463 62.100 0.162 0.000 1.125 40 T CB -0.065 68.922 68.868 0.199 0.000 0.874 40 T HN 0.575 nan 8.240 nan 0.000 0.494 41 Q N 0.792 120.656 119.800 0.106 0.000 2.403 41 Q HA 0.437 4.771 4.340 -0.010 0.000 0.203 41 Q C 0.906 176.952 176.000 0.077 0.000 0.932 41 Q CA -0.079 55.778 55.803 0.091 0.000 0.945 41 Q CB 0.072 28.854 28.738 0.073 0.000 1.045 41 Q HN 0.715 nan 8.270 nan 0.000 0.511 42 A N 1.894 124.755 122.820 0.068 0.000 2.520 42 A HA 0.242 4.556 4.320 -0.010 0.000 0.245 42 A C 0.385 177.971 177.584 0.003 0.000 1.072 42 A CA 0.310 52.368 52.037 0.035 0.000 0.761 42 A CB 0.098 19.117 19.000 0.033 0.000 1.004 42 A HN 0.220 nan 8.150 nan 0.000 0.499 43 T N 0.608 115.131 114.554 -0.051 0.000 2.916 43 T HA 0.689 5.033 4.350 -0.010 0.000 0.298 43 T C -0.984 173.624 174.700 -0.153 0.000 1.031 43 T CA -1.039 60.954 62.100 -0.178 0.000 0.993 43 T CB 1.423 70.170 68.868 -0.201 0.000 1.045 43 T HN 0.575 nan 8.240 nan 0.000 0.454 44 N N 1.417 119.994 118.700 -0.204 0.000 2.425 44 N HA 0.344 5.078 4.740 -0.010 0.000 0.289 44 N C -1.193 174.235 175.510 -0.137 0.000 1.074 44 N CA -0.760 52.215 53.050 -0.124 0.000 0.905 44 N CB 2.815 41.260 38.487 -0.071 0.000 1.586 44 N HN 0.541 nan 8.380 nan 0.000 0.490 45 R N 1.216 121.658 120.500 -0.096 0.000 2.438 45 R HA 0.246 4.579 4.340 -0.010 0.000 0.287 45 R C 0.058 176.329 176.300 -0.048 0.000 1.077 45 R CA 0.043 56.101 56.100 -0.070 0.000 1.034 45 R CB 0.154 30.429 30.300 -0.042 0.000 0.993 45 R HN 0.494 nan 8.270 nan 0.000 0.459 46 N N 0.446 119.123 118.700 -0.039 0.000 2.495 46 N HA 0.037 4.770 4.740 -0.010 0.000 0.280 46 N C 0.667 176.164 175.510 -0.022 0.000 1.168 46 N CA 0.271 53.303 53.050 -0.030 0.000 0.978 46 N CB 1.492 39.961 38.487 -0.031 0.000 1.191 46 N HN 0.729 nan 8.380 nan 0.000 0.497 47 T N -2.008 112.533 114.554 -0.022 0.000 2.803 47 T HA -0.202 4.142 4.350 -0.010 0.000 0.269 47 T C 1.019 175.711 174.700 -0.013 0.000 1.052 47 T CA 1.420 63.510 62.100 -0.017 0.000 1.136 47 T CB -0.269 68.589 68.868 -0.017 0.000 0.864 47 T HN 0.641 nan 8.240 nan 0.000 0.467 48 D N 1.012 121.403 120.400 -0.017 0.000 2.363 48 D HA 0.218 4.852 4.640 -0.010 0.000 0.226 48 D C 1.693 177.991 176.300 -0.002 0.000 1.020 48 D CA 0.684 54.677 54.000 -0.011 0.000 0.892 48 D CB -0.812 39.976 40.800 -0.020 0.000 0.900 48 D HN 0.666 nan 8.370 nan 0.000 0.531 49 G N -0.087 108.713 108.800 -0.000 0.000 2.217 49 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.246 49 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.246 49 G C 0.512 175.424 174.900 0.021 0.000 0.990 49 G CA 0.457 45.562 45.100 0.010 0.000 0.627 49 G HN 0.842 nan 8.290 nan 0.000 0.522 50 S N -0.378 115.334 115.700 0.020 0.000 2.634 50 S HA 0.727 5.191 4.470 -0.010 0.000 0.261 50 S C 0.063 174.681 174.600 0.030 0.000 1.271 50 S CA 0.803 59.030 58.200 0.045 0.000 0.985 50 S CB 1.864 65.086 63.200 0.037 0.000 0.968 50 S HN 0.759 nan 8.310 nan 0.000 0.568 51 T N 1.091 115.682 114.554 0.062 0.000 2.900 51 T HA 0.506 4.849 4.350 -0.010 0.000 0.295 51 T C -1.635 173.007 174.700 -0.097 0.000 1.044 51 T CA -0.680 61.365 62.100 -0.092 0.000 0.995 51 T CB 1.508 70.255 68.868 -0.202 0.000 1.072 51 T HN 0.615 nan 8.240 nan 0.000 0.473 52 D N 1.135 121.398 120.400 -0.228 0.000 2.163 52 D HA 0.495 5.129 4.640 -0.010 0.000 0.248 52 D C -1.037 175.076 176.300 -0.311 0.000 1.035 52 D CA -0.013 53.927 54.000 -0.100 0.000 0.872 52 D CB 1.024 41.811 40.800 -0.022 0.000 1.183 52 D HN 0.405 nan 8.370 nan 0.000 0.445 53 Y N 0.279 120.625 120.300 0.077 0.000 2.391 53 Y HA 0.530 5.073 4.550 -0.012 0.000 0.341 53 Y C 1.017 176.959 175.900 0.071 0.000 0.965 53 Y CA -0.445 57.696 58.100 0.068 0.000 1.067 53 Y CB 2.181 40.681 38.460 0.065 0.000 1.199 53 Y HN 0.634 nan 8.280 nan 0.000 0.450 54 G N 1.700 110.613 108.800 0.189 0.000 2.660 54 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.215 54 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.215 54 G C 0.438 175.398 174.900 0.099 0.000 1.345 54 G CA -0.123 45.062 45.100 0.141 0.000 0.877 54 G HN 0.813 nan 8.290 nan 0.000 0.549 55 I N -0.232 120.380 120.570 0.070 0.000 2.335 55 I HA 0.019 4.183 4.170 -0.010 0.000 0.251 55 I C 1.924 178.053 176.117 0.020 0.000 1.129 55 I CA 2.023 63.344 61.300 0.034 0.000 1.402 55 I CB -0.127 37.852 38.000 -0.035 0.000 1.069 55 I HN 0.401 nan 8.210 nan 0.000 0.424 56 L N 0.347 121.602 121.223 0.054 0.000 3.014 56 L HA 0.252 4.586 4.340 -0.010 0.000 0.263 56 L C 0.070 177.118 176.870 0.296 0.000 1.207 56 L CA -0.192 54.709 54.840 0.101 0.000 1.017 56 L CB 0.127 42.214 42.059 0.046 0.000 1.360 56 L HN 0.114 nan 8.230 nan 0.000 0.560 57 Q N 0.937 120.858 119.800 0.202 0.000 2.435 57 Q HA -0.187 4.146 4.340 -0.010 0.000 0.312 57 Q C -0.050 176.080 176.000 0.218 0.000 1.333 57 Q CA 0.922 56.839 55.803 0.189 0.000 0.883 57 Q CB -1.703 27.129 28.738 0.158 0.000 1.170 57 Q HN 0.521 nan 8.270 nan 0.000 0.443 58 I N 1.399 122.111 120.570 0.237 0.000 2.578 58 I HA -0.009 4.155 4.170 -0.010 0.000 0.286 58 I C 1.373 177.659 176.117 0.282 0.000 1.126 58 I CA 0.218 61.640 61.300 0.204 0.000 1.380 58 I CB 0.187 38.298 38.000 0.184 0.000 1.408 58 I HN 0.163 nan 8.210 nan 0.000 0.532 59 N N 4.296 123.163 118.700 0.278 0.000 2.508 59 N HA -0.009 4.724 4.740 -0.010 0.000 0.264 59 N C 1.011 176.707 175.510 0.310 0.000 1.216 59 N CA -0.017 53.188 53.050 0.257 0.000 0.943 59 N CB 1.172 39.739 38.487 0.133 0.000 1.113 59 N HN 0.666 nan 8.380 nan 0.000 0.447 60 S N 2.924 118.787 115.700 0.272 0.000 2.603 60 S HA -0.002 4.462 4.470 -0.010 0.000 0.220 60 S C 1.639 176.314 174.600 0.125 0.000 0.967 60 S CA 0.007 58.340 58.200 0.221 0.000 0.920 60 S CB 0.150 63.520 63.200 0.284 0.000 0.773 60 S HN 0.642 nan 8.310 nan 0.000 0.529 61 R N 0.009 120.560 120.500 0.085 0.000 2.051 61 R HA 0.026 4.360 4.340 -0.010 0.000 0.225 61 R C 1.456 177.826 176.300 0.116 0.000 1.155 61 R CA 1.544 57.692 56.100 0.080 0.000 0.945 61 R CB -0.205 30.120 30.300 0.040 0.000 0.840 61 R HN 0.520 nan 8.270 nan 0.000 0.432 62 W N -0.967 120.091 121.300 -0.403 0.000 2.576 62 W HA 0.068 4.722 4.660 -0.010 0.000 0.275 62 W C 1.545 177.618 176.519 -0.743 0.000 1.241 62 W CA -0.095 56.773 57.345 -0.796 0.000 1.328 62 W CB -0.741 27.853 29.460 -1.443 0.000 1.092 62 W HN 0.243 nan 8.180 nan 0.000 0.586 63 W N -0.909 120.509 121.300 0.197 0.000 2.792 63 W HA 0.182 4.836 4.660 -0.010 0.000 0.262 63 W C 0.707 177.261 176.519 0.058 0.000 1.212 63 W CA 0.502 57.915 57.345 0.114 0.000 1.433 63 W CB -0.225 29.287 29.460 0.087 0.000 1.004 63 W HN -0.330 nan 8.180 nan 0.000 0.608 64 c N -0.726 117.986 118.600 0.187 0.000 3.171 64 c HA 0.656 5.220 4.570 -0.010 0.000 0.308 64 c C -0.705 173.390 174.090 0.009 0.000 1.334 64 c CA -1.342 55.026 56.329 0.064 0.000 1.473 64 c CB 0.932 43.445 42.510 0.005 0.000 1.866 64 c HN 0.169 nan 8.230 nan 0.000 0.465 65 N N 0.789 119.466 118.700 -0.037 0.000 2.419 65 N HA 0.492 5.226 4.740 -0.010 0.000 0.277 65 N C 0.098 175.555 175.510 -0.088 0.000 1.006 65 N CA -0.055 52.971 53.050 -0.039 0.000 0.923 65 N CB 1.070 39.540 38.487 -0.028 0.000 1.140 65 N HN 0.857 nan 8.380 nan 0.000 0.488 66 D N 2.097 122.467 120.400 -0.050 0.000 2.469 66 D HA 0.192 4.825 4.640 -0.010 0.000 0.213 66 D C 1.099 177.406 176.300 0.012 0.000 1.135 66 D CA 0.203 54.178 54.000 -0.041 0.000 0.834 66 D CB -0.339 40.481 40.800 0.033 0.000 1.009 66 D HN 0.694 nan 8.370 nan 0.000 0.507 67 G N 2.072 110.878 108.800 0.011 0.000 2.189 67 G HA2 -0.403 3.551 3.960 -0.010 0.000 0.267 67 G HA3 -0.403 3.551 3.960 -0.010 0.000 0.267 67 G C 0.974 175.890 174.900 0.027 0.000 0.975 67 G CA 0.648 45.757 45.100 0.015 0.000 0.644 67 G HN 0.658 nan 8.290 nan 0.000 0.537 68 R N -1.020 119.506 120.500 0.043 0.000 2.572 68 R HA 0.392 4.726 4.340 -0.010 0.000 0.370 68 R C -0.196 176.132 176.300 0.046 0.000 1.005 68 R CA 0.382 56.508 56.100 0.045 0.000 1.146 68 R CB 0.153 30.485 30.300 0.053 0.000 1.390 68 R HN 0.150 nan 8.270 nan 0.000 0.553 69 T N 2.941 117.522 114.554 0.045 0.000 3.332 69 T HA 0.332 4.676 4.350 -0.010 0.000 0.385 69 T C -2.585 172.133 174.700 0.031 0.000 1.695 69 T CA -1.407 60.720 62.100 0.044 0.000 1.397 69 T CB 1.481 70.386 68.868 0.062 0.000 1.100 69 T HN 0.008 nan 8.240 nan 0.000 0.669 70 P HA 0.214 nan 4.420 nan 0.000 0.262 70 P C 1.141 178.450 177.300 0.015 0.000 1.182 70 P CA 1.259 64.368 63.100 0.015 0.000 0.761 70 P CB 0.386 32.094 31.700 0.013 0.000 0.795 71 G N 1.819 110.624 108.800 0.008 0.000 2.195 71 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.246 71 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.246 71 G C 0.464 175.369 174.900 0.008 0.000 0.984 71 G CA 0.250 45.353 45.100 0.006 0.000 0.633 71 G HN 0.772 nan 8.290 nan 0.000 0.525 72 S N 0.072 115.781 115.700 0.016 0.000 2.655 72 S HA 0.847 5.311 4.470 -0.010 0.000 0.265 72 S C 0.546 175.135 174.600 -0.018 0.000 1.240 72 S CA -0.458 57.757 58.200 0.024 0.000 0.986 72 S CB 1.840 65.066 63.200 0.043 0.000 0.985 72 S HN 0.481 nan 8.310 nan 0.000 0.562 73 R N 0.583 121.060 120.500 -0.039 0.000 2.875 73 R HA 0.507 4.841 4.340 -0.010 0.000 0.251 73 R C -0.720 175.543 176.300 -0.061 0.000 1.123 73 R CA -0.848 55.191 56.100 -0.101 0.000 1.064 73 R CB 0.052 30.209 30.300 -0.238 0.000 1.205 73 R HN 0.815 nan 8.270 nan 0.000 0.503 74 N N 0.945 119.607 118.700 -0.064 0.000 2.711 74 N HA 0.158 4.892 4.740 -0.010 0.000 0.263 74 N C -0.016 175.497 175.510 0.005 0.000 1.667 74 N CA -0.006 53.038 53.050 -0.010 0.000 0.785 74 N CB 0.033 38.517 38.487 -0.005 0.000 1.231 74 N HN 0.513 nan 8.380 nan 0.000 0.503 75 L N -0.614 120.612 121.223 0.004 0.000 2.465 75 L HA 0.042 4.376 4.340 -0.010 0.000 0.224 75 L C 1.170 178.140 176.870 0.166 0.000 1.145 75 L CA 0.625 55.495 54.840 0.050 0.000 0.834 75 L CB -0.068 41.969 42.059 -0.036 0.000 0.944 75 L HN 0.451 nan 8.230 nan 0.000 0.451 76 c N -0.605 118.113 118.600 0.196 0.000 2.791 76 c HA 0.172 4.736 4.570 -0.010 0.000 0.270 76 c C 1.218 175.352 174.090 0.073 0.000 1.257 76 c CA -0.692 55.724 56.329 0.146 0.000 1.699 76 c CB -1.536 41.070 42.510 0.160 0.000 1.904 76 c HN 0.713 nan 8.230 nan 0.000 0.603 77 N N 1.636 120.369 118.700 0.054 0.000 2.642 77 N HA -0.198 4.536 4.740 -0.010 0.000 0.269 77 N C -0.649 174.869 175.510 0.013 0.000 1.073 77 N CA 1.109 54.173 53.050 0.024 0.000 0.748 77 N CB -1.225 37.271 38.487 0.016 0.000 0.894 77 N HN 0.762 nan 8.380 nan 0.000 0.548 78 I N -3.305 117.270 120.570 0.009 0.000 2.984 78 I HA 0.639 4.803 4.170 -0.010 0.000 0.303 78 I C -2.802 173.295 176.117 -0.032 0.000 1.381 78 I CA -2.388 58.906 61.300 -0.009 0.000 0.988 78 I CB 2.260 40.255 38.000 -0.009 0.000 1.307 78 I HN -0.194 nan 8.210 nan 0.000 0.460 79 P HA 0.244 nan 4.420 nan 0.000 0.275 79 P C 0.392 177.604 177.300 -0.148 0.000 1.227 79 P CA -0.330 62.718 63.100 -0.087 0.000 0.781 79 P CB 0.918 32.578 31.700 -0.066 0.000 0.906 80 c N 0.985 119.416 118.600 -0.280 0.000 2.411 80 c HA -0.117 4.447 4.570 -0.010 0.000 0.279 80 c C 2.704 176.538 174.090 -0.427 0.000 1.288 80 c CA 1.422 57.420 56.329 -0.552 0.000 1.764 80 c CB -1.693 40.030 42.510 -1.312 0.000 1.974 80 c HN 0.596 nan 8.230 nan 0.000 0.498 81 S N 1.020 116.564 115.700 -0.261 0.000 2.419 81 S HA -0.103 4.361 4.470 -0.010 0.000 0.233 81 S C 2.079 176.657 174.600 -0.037 0.000 1.016 81 S CA 1.174 59.322 58.200 -0.086 0.000 0.974 81 S CB -0.345 62.833 63.200 -0.036 0.000 0.786 81 S HN 0.753 nan 8.310 nan 0.000 0.492 82 A N 1.031 123.819 122.820 -0.053 0.000 2.125 82 A HA 0.086 4.400 4.320 -0.010 0.000 0.219 82 A C 1.731 179.310 177.584 -0.008 0.000 1.156 82 A CA 0.792 52.814 52.037 -0.024 0.000 0.671 82 A CB -0.536 18.446 19.000 -0.029 0.000 0.794 82 A HN 0.508 nan 8.150 nan 0.000 0.459 83 L N -0.903 120.317 121.223 -0.004 0.000 2.599 83 L HA 0.119 4.453 4.340 -0.010 0.000 0.230 83 L C 1.292 178.211 176.870 0.082 0.000 1.141 83 L CA 0.120 54.983 54.840 0.039 0.000 0.877 83 L CB -0.136 41.963 42.059 0.067 0.000 1.009 83 L HN 0.350 nan 8.230 nan 0.000 0.447 84 L N -1.095 120.178 121.223 0.082 0.000 2.693 84 L HA 0.154 4.488 4.340 -0.010 0.000 0.235 84 L C 1.206 178.126 176.870 0.084 0.000 1.127 84 L CA -0.235 54.667 54.840 0.104 0.000 0.914 84 L CB 0.048 42.180 42.059 0.122 0.000 1.193 84 L HN 0.201 nan 8.230 nan 0.000 0.502 85 S N -1.042 114.696 115.700 0.063 0.000 2.566 85 S HA 0.037 4.500 4.470 -0.010 0.000 0.280 85 S C 1.323 175.976 174.600 0.090 0.000 1.343 85 S CA -0.347 57.888 58.200 0.058 0.000 1.036 85 S CB 1.452 64.674 63.200 0.037 0.000 0.866 85 S HN 0.104 nan 8.310 nan 0.000 0.526 86 S N 0.626 116.377 115.700 0.084 0.000 2.399 86 S HA -0.089 4.375 4.470 -0.010 0.000 0.231 86 S C 0.766 175.468 174.600 0.169 0.000 1.022 86 S CA 1.207 59.471 58.200 0.107 0.000 0.983 86 S CB -0.431 62.785 63.200 0.028 0.000 0.803 86 S HN 0.886 nan 8.310 nan 0.000 0.480 87 D N 1.315 121.786 120.400 0.117 0.000 2.249 87 D HA 0.114 4.748 4.640 -0.010 0.000 0.246 87 D C 0.841 177.177 176.300 0.060 0.000 1.114 87 D CA -0.447 53.626 54.000 0.121 0.000 0.854 87 D CB 0.804 41.650 40.800 0.077 0.000 1.132 87 D HN 0.325 nan 8.370 nan 0.000 0.461 88 I N 0.982 121.561 120.570 0.014 0.000 3.749 88 I HA 0.032 4.195 4.170 -0.010 0.000 0.314 88 I C 1.165 177.090 176.117 -0.321 0.000 1.267 88 I CA -0.354 60.859 61.300 -0.144 0.000 1.169 88 I CB -0.120 37.739 38.000 -0.235 0.000 1.009 88 I HN 0.104 nan 8.210 nan 0.000 0.444 89 T N 1.955 116.296 114.554 -0.355 0.000 2.624 89 T HA -0.246 4.098 4.350 -0.010 0.000 0.268 89 T C 2.133 176.663 174.700 -0.284 0.000 1.041 89 T CA 2.281 64.104 62.100 -0.462 0.000 1.159 89 T CB -0.258 68.491 68.868 -0.199 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.434 90 A N 0.974 123.698 122.820 -0.160 0.000 1.898 90 A HA -0.063 4.251 4.320 -0.010 0.000 0.216 90 A C 2.640 180.156 177.584 -0.114 0.000 1.181 90 A CA 1.901 53.874 52.037 -0.108 0.000 0.620 90 A CB -0.846 18.120 19.000 -0.057 0.000 0.819 90 A HN 0.431 nan 8.150 nan 0.000 0.442 91 S N -0.477 115.151 115.700 -0.121 0.000 2.368 91 S HA -0.128 4.336 4.470 -0.010 0.000 0.225 91 S C 1.903 176.398 174.600 -0.176 0.000 1.030 91 S CA 1.457 59.594 58.200 -0.104 0.000 0.999 91 S CB -0.397 62.751 63.200 -0.086 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.830 122.573 119.914 -0.285 0.000 2.358 92 V HA -0.157 3.957 4.120 -0.010 0.000 0.246 92 V C 2.131 178.024 176.094 -0.335 0.000 1.047 92 V CA 1.501 63.575 62.300 -0.376 0.000 1.035 92 V CB -0.781 30.759 31.823 -0.472 0.000 0.658 92 V HN 0.415 nan 8.190 nan 0.000 0.452 93 N N -0.490 118.057 118.700 -0.256 0.000 2.104 93 N HA -0.193 4.541 4.740 -0.010 0.000 0.190 93 N C 1.864 177.286 175.510 -0.145 0.000 1.024 93 N CA 1.828 54.765 53.050 -0.189 0.000 0.853 93 N CB -0.838 37.576 38.487 -0.122 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.830 119.364 118.600 -0.110 0.000 2.466 94 c HA 0.182 4.746 4.570 -0.010 0.000 0.278 94 c C 2.761 176.778 174.090 -0.123 0.000 1.288 94 c CA 0.890 57.179 56.329 -0.066 0.000 1.722 94 c CB -1.220 41.284 42.510 -0.011 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.396 123.156 122.820 -0.100 0.000 1.940 95 A HA -0.206 4.108 4.320 -0.010 0.000 0.219 95 A C 2.184 179.751 177.584 -0.028 0.000 1.176 95 A CA 1.909 53.965 52.037 0.032 0.000 0.631 95 A CB -0.586 18.404 19.000 -0.016 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.474 119.775 120.400 -0.252 0.000 2.057 96 K HA -0.172 4.142 4.320 -0.010 0.000 0.207 96 K C 2.205 178.815 176.600 0.016 0.000 1.049 96 K CA 1.685 57.785 56.287 -0.311 0.000 0.931 96 K CB -0.147 31.971 32.500 -0.635 0.000 0.714 96 K HN 0.512 nan 8.250 nan 0.000 0.440 97 K N 1.228 121.612 120.400 -0.026 0.000 2.026 97 K HA -0.116 4.198 4.320 -0.010 0.000 0.208 97 K C 2.017 178.581 176.600 -0.059 0.000 1.048 97 K CA 1.206 57.515 56.287 0.038 0.000 0.929 97 K CB -0.048 32.499 32.500 0.078 0.000 0.713 97 K HN 0.040 nan 8.250 nan 0.000 0.439 98 I N 0.262 120.594 120.570 -0.398 0.000 2.163 98 I HA -0.252 3.912 4.170 -0.010 0.000 0.243 98 I C 2.233 178.216 176.117 -0.224 0.000 1.085 98 I CA 0.958 61.795 61.300 -0.772 0.000 1.347 98 I CB -0.208 37.057 38.000 -1.224 0.000 1.044 98 I HN 0.057 nan 8.210 nan 0.000 0.408 99 V N -0.189 119.764 119.914 0.064 0.000 3.141 99 V HA -0.132 3.982 4.120 -0.010 0.000 0.265 99 V C 2.012 178.231 176.094 0.207 0.000 1.126 99 V CA 1.701 64.124 62.300 0.204 0.000 1.141 99 V CB -0.103 31.996 31.823 0.459 0.000 0.743 99 V HN 0.356 nan 8.190 nan 0.000 0.492 100 S N -0.552 115.269 115.700 0.203 0.000 2.575 100 S HA -0.027 4.437 4.470 -0.010 0.000 0.215 100 S C 1.385 176.081 174.600 0.160 0.000 0.966 100 S CA 0.689 59.002 58.200 0.189 0.000 0.911 100 S CB -0.033 63.292 63.200 0.208 0.000 0.780 100 S HN 0.743 nan 8.310 nan 0.000 0.514 101 D N 0.718 121.223 120.400 0.174 0.000 2.347 101 D HA 0.123 4.757 4.640 -0.010 0.000 0.215 101 D C 1.431 177.841 176.300 0.183 0.000 0.976 101 D CA 1.099 55.235 54.000 0.228 0.000 0.884 101 D CB -0.003 41.036 40.800 0.397 0.000 0.915 101 D HN 0.436 nan 8.370 nan 0.000 0.526 102 G N -0.442 108.447 108.800 0.148 0.000 2.901 102 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.194 102 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.194 102 G C 0.779 175.748 174.900 0.116 0.000 1.020 102 G CA -0.164 45.010 45.100 0.124 0.000 0.787 102 G HN 0.177 nan 8.290 nan 0.000 0.477 103 N N 1.702 120.470 118.700 0.114 0.000 2.214 103 N HA 0.402 5.136 4.740 -0.010 0.000 0.214 103 N C 1.467 177.030 175.510 0.089 0.000 1.132 103 N CA 1.266 54.377 53.050 0.102 0.000 0.856 103 N CB 0.973 39.514 38.487 0.090 0.000 1.020 103 N HN 1.189 nan 8.380 nan 0.000 0.509 104 G N 1.908 110.762 108.800 0.090 0.000 2.582 104 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G C 0.851 175.628 174.900 -0.205 0.000 1.247 104 G CA 0.380 45.515 45.100 0.058 0.000 0.972 104 G HN 0.260 nan 8.290 nan 0.000 0.557 105 M N 1.544 120.722 119.600 -0.702 0.000 2.619 105 M HA 0.023 4.497 4.480 -0.010 0.000 0.251 105 M C 2.068 178.181 176.300 -0.312 0.000 1.106 105 M CA 0.613 55.343 55.300 -0.951 0.000 1.086 105 M CB -0.378 30.694 32.600 -2.546 0.000 1.465 105 M HN 0.485 nan 8.290 nan 0.000 0.506 106 N N 1.132 119.834 118.700 0.004 0.000 2.443 106 N HA -0.102 4.632 4.740 -0.010 0.000 0.184 106 N C 1.669 177.239 175.510 0.101 0.000 1.037 106 N CA 1.188 54.393 53.050 0.258 0.000 0.896 106 N CB -0.079 38.545 38.487 0.228 0.000 0.959 106 N HN 0.364 nan 8.380 nan 0.000 0.442 107 A N 0.774 123.551 122.820 -0.072 0.000 1.978 107 A HA -0.134 4.180 4.320 -0.010 0.000 0.220 107 A C 0.759 178.137 177.584 -0.343 0.000 1.170 107 A CA 0.701 52.565 52.037 -0.288 0.000 0.636 107 A CB -0.313 18.323 19.000 -0.606 0.000 0.810 107 A HN 0.310 nan 8.150 nan 0.000 0.448 108 W N -0.042 121.227 121.300 -0.052 0.000 2.332 108 W HA 0.377 5.031 4.660 -0.010 0.000 0.306 108 W C 0.659 177.230 176.519 0.087 0.000 1.149 108 W CA -0.737 56.609 57.345 0.002 0.000 1.271 108 W CB 1.067 30.511 29.460 -0.026 0.000 1.243 108 W HN -0.023 nan 8.180 nan 0.000 0.459 109 V N 3.821 123.856 119.914 0.201 0.000 2.427 109 V HA -0.282 3.832 4.120 -0.010 0.000 0.248 109 V C 2.245 178.423 176.094 0.141 0.000 1.051 109 V CA 2.426 64.805 62.300 0.131 0.000 1.048 109 V CB -0.836 31.018 31.823 0.051 0.000 0.666 109 V HN 0.714 nan 8.190 nan 0.000 0.456 110 A N -0.956 121.967 122.820 0.172 0.000 1.933 110 A HA -0.269 4.045 4.320 -0.010 0.000 0.218 110 A C 1.939 179.597 177.584 0.123 0.000 1.175 110 A CA 1.789 53.892 52.037 0.111 0.000 0.628 110 A CB -0.815 18.271 19.000 0.144 0.000 0.814 110 A HN 0.747 nan 8.150 nan 0.000 0.444 111 W N 0.511 121.842 121.300 0.052 0.000 2.355 111 W HA -0.155 4.498 4.660 -0.011 0.000 0.309 111 W C 2.410 178.929 176.519 0.000 0.000 1.206 111 W CA 1.978 59.320 57.345 -0.006 0.000 1.284 111 W CB -0.190 29.229 29.460 -0.068 0.000 1.145 111 W HN 0.266 nan 8.180 nan 0.000 0.502 112 R N 0.166 120.748 120.500 0.135 0.000 2.073 112 R HA -0.191 4.143 4.340 -0.010 0.000 0.234 112 R C 1.824 177.985 176.300 -0.231 0.000 1.134 112 R CA 1.930 57.961 56.100 -0.115 0.000 0.952 112 R CB -0.600 29.772 30.300 0.120 0.000 0.850 112 R HN 0.171 nan 8.270 nan 0.000 0.433 113 N N -0.042 118.577 118.700 -0.134 0.000 2.416 113 N HA -0.049 4.685 4.740 -0.010 0.000 0.177 113 N C 1.027 176.407 175.510 -0.216 0.000 1.036 113 N CA 0.944 53.904 53.050 -0.151 0.000 0.901 113 N CB 0.231 38.655 38.487 -0.105 0.000 0.976 113 N HN 0.300 nan 8.380 nan 0.000 0.444 114 R N -1.774 118.567 120.500 -0.265 0.000 2.513 114 R HA 0.316 4.650 4.340 -0.010 0.000 0.245 114 R C 1.088 177.260 176.300 -0.213 0.000 0.908 114 R CA 0.061 55.968 56.100 -0.323 0.000 1.023 114 R CB 0.479 30.407 30.300 -0.620 0.000 1.338 114 R HN 0.122 nan 8.270 nan 0.000 0.575 115 c N 0.650 119.058 118.600 -0.318 0.000 2.378 115 c HA 0.190 4.754 4.570 -0.010 0.000 0.389 115 c C 1.020 174.791 174.090 -0.531 0.000 1.394 115 c CA -0.465 55.669 56.329 -0.325 0.000 2.275 115 c CB 0.071 42.363 42.510 -0.363 0.000 2.567 115 c HN 0.261 nan 8.230 nan 0.000 0.556 116 K N 1.221 120.983 120.400 -1.062 0.000 2.491 116 K HA 0.294 4.608 4.320 -0.010 0.000 0.279 116 K C 1.172 177.548 176.600 -0.373 0.000 1.026 116 K CA 1.295 56.993 56.287 -0.980 0.000 1.070 116 K CB -0.177 31.592 32.500 -1.218 0.000 0.887 116 K HN 0.660 nan 8.250 nan 0.000 0.481 117 G N 2.401 111.094 108.800 -0.178 0.000 2.225 117 G HA2 -0.322 3.631 3.960 -0.010 0.000 0.254 117 G HA3 -0.322 3.631 3.960 -0.010 0.000 0.254 117 G C 0.270 175.147 174.900 -0.038 0.000 0.988 117 G CA 0.646 45.701 45.100 -0.075 0.000 0.625 117 G HN 0.874 nan 8.290 nan 0.000 0.527 118 T N -1.827 112.708 114.554 -0.033 0.000 2.810 118 T HA 0.515 4.859 4.350 -0.010 0.000 0.277 118 T C 0.098 174.839 174.700 0.068 0.000 0.973 118 T CA 0.366 62.479 62.100 0.022 0.000 0.949 118 T CB 1.728 70.628 68.868 0.053 0.000 1.075 118 T HN 0.094 nan 8.240 nan 0.000 0.537 119 D N 1.211 121.655 120.400 0.072 0.000 2.545 119 D HA 0.077 4.711 4.640 -0.010 0.000 0.227 119 D C 1.595 177.974 176.300 0.130 0.000 1.150 119 D CA -0.439 53.603 54.000 0.071 0.000 1.046 119 D CB -0.430 40.384 40.800 0.023 0.000 1.098 119 D HN 0.507 nan 8.370 nan 0.000 0.502 120 V N 1.003 121.040 119.914 0.205 0.000 2.913 120 V HA -0.142 3.972 4.120 -0.010 0.000 0.260 120 V C 2.006 178.294 176.094 0.325 0.000 1.098 120 V CA 0.939 63.463 62.300 0.373 0.000 1.121 120 V CB -0.423 31.595 31.823 0.326 0.000 0.714 120 V HN 0.380 nan 8.190 nan 0.000 0.487 121 Q N 1.102 121.008 119.800 0.175 0.000 2.291 121 Q HA -0.156 4.178 4.340 -0.010 0.000 0.206 121 Q C 2.203 178.247 176.000 0.074 0.000 0.976 121 Q CA 1.837 57.717 55.803 0.129 0.000 0.875 121 Q CB -0.298 28.488 28.738 0.080 0.000 0.927 121 Q HN 0.764 nan 8.270 nan 0.000 0.450 122 A N -0.291 122.521 122.820 -0.013 0.000 1.986 122 A HA -0.189 4.125 4.320 -0.010 0.000 0.220 122 A C 1.538 178.986 177.584 -0.225 0.000 1.171 122 A CA 1.227 53.160 52.037 -0.174 0.000 0.640 122 A CB -1.161 17.645 19.000 -0.323 0.000 0.811 122 A HN 0.576 nan 8.150 nan 0.000 0.451 123 W N 0.122 121.459 121.300 0.062 0.000 2.525 123 W HA 0.069 4.722 4.660 -0.012 0.000 0.259 123 W C 1.635 178.187 176.519 0.054 0.000 1.253 123 W CA 0.830 58.216 57.345 0.069 0.000 1.262 123 W CB -0.150 29.362 29.460 0.086 0.000 1.122 123 W HN 0.507 nan 8.180 nan 0.000 0.607 124 I N -0.095 120.593 120.570 0.195 0.000 3.941 124 I HA 0.289 4.453 4.170 -0.010 0.000 0.335 124 I C 1.023 177.177 176.117 0.062 0.000 1.402 124 I CA -0.644 60.731 61.300 0.125 0.000 1.112 124 I CB -0.612 37.460 38.000 0.120 0.000 1.043 124 I HN -0.211 nan 8.210 nan 0.000 0.395 125 R N 1.611 122.128 120.500 0.028 0.000 2.585 125 R HA 0.317 4.651 4.340 -0.010 0.000 0.275 125 R C 0.928 177.233 176.300 0.007 0.000 1.018 125 R CA 0.782 56.883 56.100 0.001 0.000 1.072 125 R CB 0.125 30.403 30.300 -0.037 0.000 0.953 125 R HN 0.410 nan 8.270 nan 0.000 0.419 126 G N 1.776 110.580 108.800 0.006 0.000 2.267 126 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.257 126 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.257 126 G C 0.116 175.023 174.900 0.012 0.000 0.998 126 G CA 0.173 45.277 45.100 0.007 0.000 0.620 126 G HN 0.760 nan 8.290 nan 0.000 0.529 127 c N 2.095 120.707 118.600 0.019 0.000 2.593 127 c HA 0.578 5.142 4.570 -0.010 0.000 0.409 127 c C 1.066 175.165 174.090 0.015 0.000 1.304 127 c CA -0.604 55.736 56.329 0.019 0.000 2.007 127 c CB 0.239 42.765 42.510 0.026 0.000 2.614 127 c HN 0.479 nan 8.230 nan 0.000 0.585 128 R N 3.315 123.822 120.500 0.010 0.000 2.230 128 R HA 0.642 4.976 4.340 -0.010 0.000 0.337 128 R C -0.702 175.601 176.300 0.006 0.000 1.063 128 R CA -0.025 56.080 56.100 0.008 0.000 0.935 128 R CB 0.246 30.549 30.300 0.004 0.000 1.121 128 R HN 0.640 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.069 42.059 0.016 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502