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 1lkr_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 0.000 176.618 176.600 0.029 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 2 V N 5.497 125.420 119.914 0.014 0.000 2.353 2 V HA 0.364 4.482 4.120 -0.003 0.000 0.264 2 V C -0.211 175.937 176.094 0.089 0.000 1.049 2 V CA -0.322 62.041 62.300 0.106 0.000 0.896 2 V CB -0.179 31.705 31.823 0.101 0.000 1.025 2 V HN 0.541 nan 8.190 nan 0.000 0.475 3 F N 2.470 122.442 119.950 0.037 0.000 2.370 3 F HA 0.627 5.152 4.527 -0.003 0.000 0.319 3 F C 1.272 177.023 175.800 -0.082 0.000 1.129 3 F CA 0.242 58.208 58.000 -0.057 0.000 1.109 3 F CB 0.891 39.798 39.000 -0.156 0.000 1.262 3 F HN 0.515 nan 8.300 nan 0.000 0.534 4 G N 1.165 110.002 108.800 0.062 0.000 2.476 4 G HA2 0.223 4.182 3.960 -0.003 0.000 0.269 4 G HA3 0.223 4.182 3.960 -0.003 0.000 0.269 4 G C 0.680 175.472 174.900 -0.180 0.000 1.195 4 G CA -0.503 44.593 45.100 -0.006 0.000 0.843 4 G HN 0.769 nan 8.290 nan 0.000 0.545 5 R N 0.414 120.808 120.500 -0.177 0.000 2.070 5 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 5 R C 2.361 178.563 176.300 -0.164 0.000 1.138 5 R CA 2.025 57.947 56.100 -0.298 0.000 0.936 5 R CB -0.581 29.779 30.300 0.100 0.000 0.839 5 R HN 0.557 nan 8.270 nan 0.000 0.429 6 c N 0.667 119.235 118.600 -0.053 0.000 2.432 6 c HA -0.015 4.554 4.570 -0.003 0.000 0.280 6 c C 2.451 176.526 174.090 -0.025 0.000 1.353 6 c CA 0.595 56.910 56.329 -0.022 0.000 1.766 6 c CB -0.781 41.733 42.510 0.007 0.000 1.924 6 c HN 0.651 nan 8.230 nan 0.000 0.509 7 E N 0.813 121.007 120.200 -0.011 0.000 2.047 7 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 7 E C 2.073 178.710 176.600 0.063 0.000 0.987 7 E CA 1.032 57.463 56.400 0.052 0.000 0.799 7 E CB -0.169 29.591 29.700 0.099 0.000 0.752 7 E HN 0.487 nan 8.360 nan 0.000 0.449 8 L N 1.001 122.194 121.223 -0.049 0.000 2.017 8 L HA -0.067 4.272 4.340 -0.003 0.000 0.208 8 L C 2.303 179.039 176.870 -0.222 0.000 1.073 8 L CA 2.278 56.913 54.840 -0.341 0.000 0.745 8 L CB -0.825 40.846 42.059 -0.646 0.000 0.894 8 L HN 0.182 nan 8.230 nan 0.000 0.432 9 A N -0.482 122.253 122.820 -0.142 0.000 1.940 9 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 9 A C 2.446 180.006 177.584 -0.040 0.000 1.176 9 A CA 1.843 53.843 52.037 -0.061 0.000 0.631 9 A CB -1.147 17.851 19.000 -0.004 0.000 0.814 9 A HN 0.606 nan 8.150 nan 0.000 0.446 10 A N -0.094 122.710 122.820 -0.028 0.000 1.877 10 A HA 0.159 4.477 4.320 -0.003 0.000 0.216 10 A C 2.533 180.110 177.584 -0.012 0.000 1.186 10 A CA 2.142 54.174 52.037 -0.010 0.000 0.620 10 A CB -1.083 17.920 19.000 0.005 0.000 0.822 10 A HN 1.053 nan 8.150 nan 0.000 0.443 11 A N -0.513 122.303 122.820 -0.005 0.000 1.877 11 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 11 A C 2.285 179.890 177.584 0.035 0.000 1.186 11 A CA 1.904 53.957 52.037 0.026 0.000 0.620 11 A CB -0.584 18.438 19.000 0.037 0.000 0.822 11 A HN 0.533 nan 8.150 nan 0.000 0.443 12 M N -0.966 118.590 119.600 -0.073 0.000 2.117 12 M HA -0.167 4.311 4.480 -0.003 0.000 0.262 12 M C 2.272 178.520 176.300 -0.087 0.000 1.065 12 M CA 2.077 57.306 55.300 -0.119 0.000 1.114 12 M CB -0.316 32.178 32.600 -0.178 0.000 1.361 12 M HN 0.454 nan 8.290 nan 0.000 0.408 13 K N 0.559 120.928 120.400 -0.052 0.000 2.097 13 K HA -0.205 4.114 4.320 -0.003 0.000 0.206 13 K C 2.067 178.638 176.600 -0.048 0.000 1.049 13 K CA 1.434 57.696 56.287 -0.042 0.000 0.933 13 K CB -0.089 32.402 32.500 -0.016 0.000 0.717 13 K HN 0.156 nan 8.250 nan 0.000 0.442 14 R N -0.129 120.340 120.500 -0.051 0.000 2.103 14 R HA -0.187 4.151 4.340 -0.003 0.000 0.242 14 R C 1.352 177.554 176.300 -0.163 0.000 1.142 14 R CA 2.170 58.204 56.100 -0.111 0.000 0.960 14 R CB -0.294 29.909 30.300 -0.163 0.000 0.858 14 R HN 0.420 nan 8.270 nan 0.000 0.439 15 H N -1.581 117.414 119.070 -0.125 0.000 2.547 15 H HA 0.227 4.782 4.556 -0.003 0.000 0.266 15 H C 1.002 176.210 175.328 -0.200 0.000 0.988 15 H CA 0.803 56.752 56.048 -0.164 0.000 1.147 15 H CB 0.728 30.373 29.762 -0.195 0.000 1.365 15 H HN 0.598 nan 8.280 nan 0.000 0.589 16 G N 0.277 109.017 108.800 -0.099 0.000 2.141 16 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.231 16 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.231 16 G C 0.919 175.722 174.900 -0.162 0.000 0.984 16 G CA 0.300 45.342 45.100 -0.096 0.000 0.660 16 G HN 0.421 nan 8.290 nan 0.000 0.525 17 L N 0.193 121.234 121.223 -0.302 0.000 2.478 17 L HA 0.143 4.481 4.340 -0.003 0.000 0.223 17 L C 1.232 178.007 176.870 -0.158 0.000 1.140 17 L CA 0.379 54.922 54.840 -0.495 0.000 0.842 17 L CB -0.049 41.437 42.059 -0.956 0.000 0.953 17 L HN 0.223 nan 8.230 nan 0.000 0.452 18 D N 1.150 121.548 120.400 -0.003 0.000 2.363 18 D HA -0.047 4.591 4.640 -0.003 0.000 0.263 18 D C 0.511 176.913 176.300 0.170 0.000 1.258 18 D CA 0.422 54.498 54.000 0.126 0.000 0.907 18 D CB 0.192 41.035 40.800 0.071 0.000 1.107 18 D HN 0.031 nan 8.370 nan 0.000 0.495 19 N N 2.260 121.109 118.700 0.249 0.000 2.800 19 N HA -0.301 4.438 4.740 -0.003 0.000 0.250 19 N C -0.691 174.954 175.510 0.224 0.000 1.078 19 N CA 0.363 53.538 53.050 0.208 0.000 0.804 19 N CB -2.013 36.538 38.487 0.108 0.000 1.135 19 N HN 0.538 nan 8.380 nan 0.000 0.565 20 Y N 2.275 122.701 120.300 0.210 0.000 2.544 20 Y HA 0.089 4.637 4.550 -0.003 0.000 0.330 20 Y C 1.386 177.475 175.900 0.316 0.000 1.136 20 Y CA 0.481 58.684 58.100 0.172 0.000 1.417 20 Y CB 0.433 38.921 38.460 0.048 0.000 1.229 20 Y HN 0.056 nan 8.280 nan 0.000 0.532 21 R N 3.765 124.129 120.500 -0.226 0.000 3.875 21 R HA -0.201 4.137 4.340 -0.003 0.000 0.321 21 R C 0.979 177.264 176.300 -0.026 0.000 1.196 21 R CA 1.017 57.092 56.100 -0.042 0.000 0.868 21 R CB -2.053 28.330 30.300 0.138 0.000 1.333 21 R HN 1.473 nan 8.270 nan 0.000 0.522 22 G N -1.454 107.320 108.800 -0.042 0.000 2.176 22 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.253 22 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.253 22 G C -0.299 174.449 174.900 -0.254 0.000 0.979 22 G CA 0.470 45.474 45.100 -0.159 0.000 0.641 22 G HN 0.314 nan 8.290 nan 0.000 0.530 23 Y N 2.304 122.675 120.300 0.118 0.000 2.385 23 Y HA 0.555 5.103 4.550 -0.003 0.000 0.341 23 Y C 1.138 177.157 175.900 0.199 0.000 0.965 23 Y CA -0.496 57.649 58.100 0.075 0.000 1.180 23 Y CB 1.192 39.582 38.460 -0.116 0.000 1.139 23 Y HN 0.393 nan 8.280 nan 0.000 0.502 24 S N 2.496 118.349 115.700 0.256 0.000 2.576 24 S HA -0.019 4.449 4.470 -0.003 0.000 0.272 24 S C 1.330 176.117 174.600 0.312 0.000 1.352 24 S CA -0.677 57.669 58.200 0.244 0.000 1.021 24 S CB 0.675 63.977 63.200 0.170 0.000 0.887 24 S HN 0.782 nan 8.310 nan 0.000 0.542 25 L N 2.891 124.284 121.223 0.284 0.000 2.034 25 L HA -0.044 4.294 4.340 -0.003 0.000 0.217 25 L C 2.484 179.516 176.870 0.271 0.000 1.077 25 L CA 2.670 57.684 54.840 0.291 0.000 0.769 25 L CB -1.438 40.725 42.059 0.173 0.000 0.890 25 L HN 1.010 nan 8.230 nan 0.000 0.435 26 G N -1.323 107.618 108.800 0.235 0.000 2.448 26 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 26 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 26 G C 1.466 176.485 174.900 0.199 0.000 1.127 26 G CA 0.748 46.004 45.100 0.259 0.000 0.766 26 G HN 0.491 nan 8.290 nan 0.000 0.552 27 N N 0.050 118.841 118.700 0.152 0.000 2.223 27 N HA -0.103 4.636 4.740 -0.003 0.000 0.185 27 N C 1.891 177.278 175.510 -0.205 0.000 1.016 27 N CA 0.987 54.064 53.050 0.045 0.000 0.863 27 N CB -0.209 38.227 38.487 -0.084 0.000 0.983 27 N HN 0.598 nan 8.380 nan 0.000 0.429 28 W N 0.960 122.203 121.300 -0.095 0.000 2.409 28 W HA -0.038 4.619 4.660 -0.004 0.000 0.299 28 W C 2.347 178.736 176.519 -0.217 0.000 1.203 28 W CA 0.060 57.258 57.345 -0.245 0.000 1.298 28 W CB -0.760 28.559 29.460 -0.236 0.000 1.127 28 W HN -0.205 nan 8.180 nan 0.000 0.528 29 V N -0.334 119.624 119.914 0.073 0.000 2.295 29 V HA -0.348 3.770 4.120 -0.003 0.000 0.246 29 V C 2.171 178.150 176.094 -0.192 0.000 1.049 29 V CA 1.774 64.093 62.300 0.032 0.000 1.024 29 V CB -1.291 30.617 31.823 0.141 0.000 0.648 29 V HN 0.421 nan 8.190 nan 0.000 0.447 30 c N 0.261 118.583 118.600 -0.464 0.000 2.429 30 c HA -0.079 4.489 4.570 -0.003 0.000 0.277 30 c C 3.098 176.871 174.090 -0.527 0.000 1.262 30 c CA 0.758 56.492 56.329 -0.992 0.000 1.733 30 c CB -1.237 40.883 42.510 -0.650 0.000 2.010 30 c HN 0.595 nan 8.230 nan 0.000 0.483 31 A N 0.374 123.063 122.820 -0.219 0.000 1.883 31 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 31 A C 2.461 179.930 177.584 -0.192 0.000 1.186 31 A CA 2.374 54.315 52.037 -0.160 0.000 0.624 31 A CB -1.189 17.585 19.000 -0.376 0.000 0.822 31 A HN 0.823 nan 8.150 nan 0.000 0.444 32 A N -0.320 122.389 122.820 -0.186 0.000 1.930 32 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 32 A C 2.046 179.483 177.584 -0.245 0.000 1.175 32 A CA 2.320 54.306 52.037 -0.086 0.000 0.627 32 A CB -0.383 18.651 19.000 0.056 0.000 0.815 32 A HN 0.486 nan 8.150 nan 0.000 0.443 33 K N -0.550 119.508 120.400 -0.570 0.000 2.026 33 K HA -0.095 4.223 4.320 -0.003 0.000 0.208 33 K C 1.086 177.226 176.600 -0.768 0.000 1.048 33 K CA 1.820 57.384 56.287 -1.205 0.000 0.929 33 K CB -0.549 30.994 32.500 -1.594 0.000 0.713 33 K HN 0.374 nan 8.250 nan 0.000 0.439 34 F N 0.943 120.697 119.950 -0.327 0.000 2.754 34 F HA 0.220 4.745 4.527 -0.003 0.000 0.297 34 F C 1.863 177.599 175.800 -0.106 0.000 1.122 34 F CA 0.197 58.079 58.000 -0.197 0.000 1.400 34 F CB 0.026 38.925 39.000 -0.167 0.000 1.117 34 F HN 0.037 nan 8.300 nan 0.000 0.587 35 E N -0.111 120.109 120.200 0.034 0.000 2.112 35 E HA -0.081 4.268 4.350 -0.003 0.000 0.190 35 E C 1.895 178.517 176.600 0.035 0.000 0.979 35 E CA 1.582 58.024 56.400 0.070 0.000 0.814 35 E CB -0.188 29.569 29.700 0.095 0.000 0.762 35 E HN 0.397 nan 8.360 nan 0.000 0.460 36 S N -0.832 114.856 115.700 -0.019 0.000 2.817 36 S HA 0.085 4.553 4.470 -0.003 0.000 0.262 36 S C 0.415 174.997 174.600 -0.031 0.000 1.051 36 S CA 0.142 58.340 58.200 -0.005 0.000 1.185 36 S CB 0.172 63.397 63.200 0.041 0.000 1.152 36 S HN 0.048 nan 8.310 nan 0.000 0.653 37 N N 1.262 119.853 118.700 -0.182 0.000 2.735 37 N HA -0.219 4.519 4.740 -0.003 0.000 0.248 37 N C -0.421 175.005 175.510 -0.141 0.000 1.083 37 N CA 0.980 53.856 53.050 -0.290 0.000 0.703 37 N CB -2.384 36.034 38.487 -0.114 0.000 1.005 37 N HN 0.656 nan 8.380 nan 0.000 0.550 38 F N -4.056 115.884 119.950 -0.018 0.000 2.953 38 F HA -0.267 4.258 4.527 -0.003 0.000 0.292 38 F C 0.738 176.596 175.800 0.097 0.000 0.747 38 F CA 0.681 58.702 58.000 0.034 0.000 1.222 38 F CB -2.159 36.876 39.000 0.058 0.000 1.457 38 F HN 0.437 nan 8.300 nan 0.000 0.383 39 N N 0.749 119.577 118.700 0.213 0.000 2.446 39 N HA 0.327 5.065 4.740 -0.003 0.000 0.265 39 N C 1.098 176.696 175.510 0.146 0.000 0.975 39 N CA 0.423 53.573 53.050 0.168 0.000 0.928 39 N CB 1.423 39.972 38.487 0.104 0.000 1.160 39 N HN 0.169 nan 8.380 nan 0.000 0.495 40 T N 0.952 115.610 114.554 0.173 0.000 2.929 40 T HA -0.147 4.201 4.350 -0.003 0.000 0.271 40 T C 0.927 175.698 174.700 0.119 0.000 1.085 40 T CA 1.315 63.504 62.100 0.148 0.000 1.125 40 T CB -0.082 68.894 68.868 0.181 0.000 0.874 40 T HN 0.618 nan 8.240 nan 0.000 0.494 41 Q N 0.655 120.517 119.800 0.103 0.000 2.360 41 Q HA 0.490 4.829 4.340 -0.003 0.000 0.202 41 Q C 0.863 176.912 176.000 0.082 0.000 0.915 41 Q CA -0.135 55.722 55.803 0.089 0.000 0.943 41 Q CB 0.237 29.018 28.738 0.071 0.000 1.064 41 Q HN 0.686 nan 8.270 nan 0.000 0.511 42 A N 1.835 124.701 122.820 0.075 0.000 2.524 42 A HA 0.241 4.559 4.320 -0.003 0.000 0.250 42 A C 0.337 177.934 177.584 0.022 0.000 1.078 42 A CA 0.331 52.399 52.037 0.051 0.000 0.761 42 A CB -0.039 18.989 19.000 0.048 0.000 1.012 42 A HN 0.229 nan 8.150 nan 0.000 0.500 43 T N 0.186 114.720 114.554 -0.033 0.000 2.893 43 T HA 0.605 4.954 4.350 -0.003 0.000 0.293 43 T C -0.795 173.827 174.700 -0.131 0.000 1.027 43 T CA -0.851 61.158 62.100 -0.152 0.000 0.988 43 T CB 1.459 70.184 68.868 -0.237 0.000 1.043 43 T HN 0.808 nan 8.240 nan 0.000 0.461 44 N N 0.994 119.608 118.700 -0.143 0.000 2.410 44 N HA 0.375 5.113 4.740 -0.003 0.000 0.287 44 N C -0.760 174.679 175.510 -0.119 0.000 1.044 44 N CA -0.858 52.136 53.050 -0.093 0.000 0.881 44 N CB 1.897 40.361 38.487 -0.038 0.000 1.405 44 N HN 0.709 nan 8.380 nan 0.000 0.490 45 R N 2.720 123.167 120.500 -0.087 0.000 2.340 45 R HA 0.298 4.636 4.340 -0.003 0.000 0.300 45 R C -0.678 175.596 176.300 -0.044 0.000 1.069 45 R CA -0.244 55.813 56.100 -0.072 0.000 0.984 45 R CB 0.319 30.588 30.300 -0.052 0.000 1.003 45 R HN 0.729 nan 8.270 nan 0.000 0.459 46 N N -0.206 118.473 118.700 -0.036 0.000 2.477 46 N HA 0.104 4.842 4.740 -0.003 0.000 0.284 46 N C 0.820 176.320 175.510 -0.018 0.000 1.182 46 N CA -0.435 52.605 53.050 -0.017 0.000 0.949 46 N CB 1.608 40.090 38.487 -0.009 0.000 1.204 46 N HN 0.625 nan 8.380 nan 0.000 0.526 47 T N -2.981 111.568 114.554 -0.008 0.000 2.962 47 T HA -0.145 4.203 4.350 -0.003 0.000 0.270 47 T C 0.818 175.510 174.700 -0.013 0.000 1.088 47 T CA 0.938 63.033 62.100 -0.008 0.000 1.127 47 T CB -0.281 68.585 68.868 -0.003 0.000 0.883 47 T HN 0.649 nan 8.240 nan 0.000 0.493 48 D N 0.547 120.939 120.400 -0.014 0.000 2.370 48 D HA 0.335 4.973 4.640 -0.003 0.000 0.230 48 D C 1.504 177.776 176.300 -0.046 0.000 1.143 48 D CA 0.306 54.290 54.000 -0.026 0.000 0.834 48 D CB -0.417 40.368 40.800 -0.025 0.000 0.944 48 D HN 0.543 nan 8.370 nan 0.000 0.504 49 G N 0.118 108.896 108.800 -0.036 0.000 2.397 49 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.211 49 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.211 49 G C 0.462 175.332 174.900 -0.051 0.000 1.077 49 G CA 0.175 45.247 45.100 -0.046 0.000 0.649 49 G HN 0.858 nan 8.290 nan 0.000 0.511 50 S N 0.022 115.685 115.700 -0.062 0.000 2.713 50 S HA 0.809 5.277 4.470 -0.003 0.000 0.283 50 S C -0.252 174.328 174.600 -0.034 0.000 1.161 50 S CA 0.666 58.832 58.200 -0.056 0.000 0.999 50 S CB 2.266 65.406 63.200 -0.100 0.000 1.039 50 S HN 0.868 nan 8.310 nan 0.000 0.548 51 T N 1.346 115.896 114.554 -0.006 0.000 2.900 51 T HA 0.514 4.862 4.350 -0.003 0.000 0.295 51 T C -1.726 172.908 174.700 -0.110 0.000 1.044 51 T CA -0.722 61.302 62.100 -0.127 0.000 0.995 51 T CB 1.480 70.145 68.868 -0.339 0.000 1.072 51 T HN 0.628 nan 8.240 nan 0.000 0.473 52 D N 1.356 121.628 120.400 -0.212 0.000 2.192 52 D HA 0.412 5.051 4.640 -0.003 0.000 0.246 52 D C -0.960 175.180 176.300 -0.267 0.000 1.042 52 D CA -0.138 53.820 54.000 -0.070 0.000 0.847 52 D CB 1.189 41.997 40.800 0.014 0.000 1.186 52 D HN 0.417 nan 8.370 nan 0.000 0.461 53 Y N 0.465 120.817 120.300 0.086 0.000 2.352 53 Y HA 0.513 5.061 4.550 -0.003 0.000 0.339 53 Y C 1.238 177.188 175.900 0.083 0.000 0.992 53 Y CA -0.365 57.781 58.100 0.077 0.000 1.100 53 Y CB 1.912 40.413 38.460 0.069 0.000 1.192 53 Y HN 0.637 nan 8.280 nan 0.000 0.458 54 G N 1.918 110.836 108.800 0.197 0.000 2.741 54 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.222 54 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.222 54 G C 0.516 175.486 174.900 0.116 0.000 1.364 54 G CA -0.053 45.137 45.100 0.150 0.000 0.866 54 G HN 0.814 nan 8.290 nan 0.000 0.555 55 I N -0.158 120.466 120.570 0.091 0.000 2.454 55 I HA 0.042 4.211 4.170 -0.003 0.000 0.254 55 I C 2.051 178.201 176.117 0.055 0.000 1.156 55 I CA 1.567 62.906 61.300 0.066 0.000 1.433 55 I CB -0.121 37.884 38.000 0.010 0.000 1.082 55 I HN 0.386 nan 8.210 nan 0.000 0.432 56 L N 0.196 121.472 121.223 0.088 0.000 2.728 56 L HA 0.202 4.540 4.340 -0.003 0.000 0.238 56 L C 0.149 177.224 176.870 0.341 0.000 1.143 56 L CA -0.167 54.763 54.840 0.151 0.000 0.937 56 L CB 0.058 42.184 42.059 0.113 0.000 1.225 56 L HN 0.151 nan 8.230 nan 0.000 0.507 57 Q N 1.319 121.259 119.800 0.233 0.000 2.443 57 Q HA -0.183 4.156 4.340 -0.003 0.000 0.337 57 Q C -0.235 175.909 176.000 0.241 0.000 1.401 57 Q CA 0.994 56.929 55.803 0.220 0.000 0.943 57 Q CB -1.475 27.383 28.738 0.198 0.000 1.177 57 Q HN 0.503 nan 8.270 nan 0.000 0.394 58 I N 1.064 121.783 120.570 0.248 0.000 2.441 58 I HA 0.114 4.283 4.170 -0.003 0.000 0.287 58 I C 1.182 177.481 176.117 0.304 0.000 1.049 58 I CA -0.116 61.320 61.300 0.227 0.000 1.381 58 I CB 0.793 38.912 38.000 0.199 0.000 1.409 58 I HN 0.168 nan 8.210 nan 0.000 0.523 59 N N 3.547 122.456 118.700 0.349 0.000 2.518 59 N HA 0.036 4.774 4.740 -0.003 0.000 0.283 59 N C 0.956 176.648 175.510 0.304 0.000 1.119 59 N CA -0.119 53.124 53.050 0.321 0.000 0.983 59 N CB 1.460 40.155 38.487 0.345 0.000 1.139 59 N HN 0.698 nan 8.380 nan 0.000 0.465 60 S N 3.119 118.936 115.700 0.195 0.000 2.515 60 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 60 S C 1.677 176.220 174.600 -0.095 0.000 0.987 60 S CA 0.454 58.720 58.200 0.110 0.000 0.936 60 S CB 0.059 63.391 63.200 0.220 0.000 0.766 60 S HN 0.702 nan 8.310 nan 0.000 0.528 61 R N -0.458 119.875 120.500 -0.279 0.000 2.100 61 R HA 0.178 4.516 4.340 -0.003 0.000 0.220 61 R C 1.165 177.015 176.300 -0.750 0.000 1.091 61 R CA 1.139 56.838 56.100 -0.667 0.000 0.986 61 R CB -0.064 29.507 30.300 -1.215 0.000 0.888 61 R HN 0.602 nan 8.270 nan 0.000 0.444 62 W N -2.521 118.613 121.300 -0.276 0.000 2.865 62 W HA 0.237 4.895 4.660 -0.004 0.000 0.300 62 W C 0.773 176.922 176.519 -0.617 0.000 1.096 62 W CA -0.863 56.139 57.345 -0.572 0.000 1.524 62 W CB 0.299 29.033 29.460 -1.211 0.000 0.991 62 W HN 0.034 nan 8.180 nan 0.000 0.571 63 W N -0.251 121.151 121.300 0.170 0.000 2.808 63 W HA 0.227 4.887 4.660 0.000 0.000 0.266 63 W C 0.849 177.400 176.519 0.053 0.000 1.247 63 W CA -0.072 57.337 57.345 0.106 0.000 1.440 63 W CB -0.087 29.435 29.460 0.103 0.000 1.040 63 W HN -0.309 nan 8.180 nan 0.000 0.606 64 c N -0.674 118.060 118.600 0.223 0.000 3.171 64 c HA 0.618 5.186 4.570 -0.003 0.000 0.308 64 c C -0.536 173.559 174.090 0.008 0.000 1.334 64 c CA -1.328 55.059 56.329 0.097 0.000 1.473 64 c CB 1.009 43.551 42.510 0.054 0.000 1.866 64 c HN 0.124 nan 8.230 nan 0.000 0.465 65 N N 1.059 119.737 118.700 -0.036 0.000 2.426 65 N HA 0.369 5.107 4.740 -0.003 0.000 0.275 65 N C 0.240 175.697 175.510 -0.089 0.000 1.019 65 N CA -0.071 52.947 53.050 -0.053 0.000 0.941 65 N CB 1.104 39.569 38.487 -0.037 0.000 1.123 65 N HN 0.891 nan 8.380 nan 0.000 0.486 66 D N 2.152 122.504 120.400 -0.080 0.000 2.407 66 D HA 0.155 4.793 4.640 -0.003 0.000 0.208 66 D C 1.114 177.395 176.300 -0.033 0.000 1.083 66 D CA 0.450 54.407 54.000 -0.072 0.000 0.844 66 D CB -0.423 40.354 40.800 -0.038 0.000 0.967 66 D HN 0.669 nan 8.370 nan 0.000 0.506 67 G N 1.945 110.727 108.800 -0.030 0.000 2.205 67 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.269 67 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.269 67 G C 0.955 175.844 174.900 -0.017 0.000 0.977 67 G CA 0.726 45.812 45.100 -0.023 0.000 0.652 67 G HN 0.642 nan 8.290 nan 0.000 0.539 68 R N -1.009 119.485 120.500 -0.009 0.000 2.600 68 R HA 0.366 4.704 4.340 -0.003 0.000 0.392 68 R C -0.402 175.883 176.300 -0.025 0.000 1.032 68 R CA 0.171 56.267 56.100 -0.008 0.000 1.139 68 R CB 0.295 30.601 30.300 0.010 0.000 1.400 68 R HN 0.188 nan 8.270 nan 0.000 0.566 69 T N 3.183 117.710 114.554 -0.045 0.000 2.815 69 T HA 0.383 4.732 4.350 -0.003 0.000 0.289 69 T C -2.681 171.953 174.700 -0.110 0.000 1.000 69 T CA -1.615 60.436 62.100 -0.081 0.000 0.958 69 T CB 2.198 71.009 68.868 -0.096 0.000 0.944 69 T HN -0.042 nan 8.240 nan 0.000 0.442 70 P HA 0.250 nan 4.420 nan 0.000 0.266 70 P C 1.052 178.258 177.300 -0.157 0.000 1.195 70 P CA 0.619 63.659 63.100 -0.101 0.000 0.768 70 P CB 0.339 31.988 31.700 -0.084 0.000 0.838 71 G N 1.593 110.311 108.800 -0.136 0.000 2.203 71 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.263 71 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.263 71 G C 0.558 175.316 174.900 -0.238 0.000 1.012 71 G CA 0.371 45.375 45.100 -0.160 0.000 0.749 71 G HN 0.747 nan 8.290 nan 0.000 0.512 72 S N -1.122 114.449 115.700 -0.215 0.000 2.558 72 S HA 0.342 4.810 4.470 -0.003 0.000 0.287 72 S C 1.678 176.173 174.600 -0.175 0.000 1.321 72 S CA 0.885 58.946 58.200 -0.232 0.000 1.048 72 S CB 0.424 63.548 63.200 -0.125 0.000 0.844 72 S HN 0.543 nan 8.310 nan 0.000 0.512 73 R N 1.740 122.168 120.500 -0.121 0.000 2.435 73 R HA 0.195 4.533 4.340 -0.003 0.000 0.221 73 R C 0.166 176.453 176.300 -0.022 0.000 0.885 73 R CA 0.083 56.161 56.100 -0.037 0.000 1.018 73 R CB -0.152 30.176 30.300 0.046 0.000 1.259 73 R HN 0.746 nan 8.270 nan 0.000 0.597 74 N N 1.646 120.334 118.700 -0.019 0.000 2.699 74 N HA -0.183 4.555 4.740 -0.003 0.000 0.256 74 N C 0.141 175.692 175.510 0.069 0.000 0.993 74 N CA 0.243 53.311 53.050 0.030 0.000 0.759 74 N CB -0.932 37.563 38.487 0.012 0.000 0.906 74 N HN 0.299 nan 8.380 nan 0.000 0.541 75 L N -1.600 119.686 121.223 0.106 0.000 2.376 75 L HA -0.039 4.300 4.340 -0.003 0.000 0.219 75 L C 1.867 178.890 176.870 0.255 0.000 1.133 75 L CA 0.660 55.606 54.840 0.177 0.000 0.816 75 L CB -0.076 42.075 42.059 0.152 0.000 0.933 75 L HN 0.449 nan 8.230 nan 0.000 0.449 76 c N -0.293 118.484 118.600 0.295 0.000 2.697 76 c HA 0.096 4.665 4.570 -0.003 0.000 0.267 76 c C 1.429 175.585 174.090 0.110 0.000 1.278 76 c CA -0.270 56.178 56.329 0.198 0.000 1.708 76 c CB -1.853 40.774 42.510 0.196 0.000 1.860 76 c HN 0.677 nan 8.230 nan 0.000 0.589 77 N N 0.257 119.015 118.700 0.097 0.000 2.740 77 N HA -0.222 4.516 4.740 -0.003 0.000 0.248 77 N C -0.721 174.812 175.510 0.037 0.000 1.062 77 N CA 0.405 53.487 53.050 0.055 0.000 0.704 77 N CB -0.579 37.937 38.487 0.049 0.000 0.968 77 N HN 0.546 nan 8.380 nan 0.000 0.547 78 I N -0.145 120.447 120.570 0.037 0.000 3.004 78 I HA 0.511 4.679 4.170 -0.003 0.000 0.305 78 I C -2.416 173.696 176.117 -0.008 0.000 1.312 78 I CA -1.897 59.410 61.300 0.012 0.000 0.992 78 I CB 2.183 40.197 38.000 0.024 0.000 1.282 78 I HN -0.140 nan 8.210 nan 0.000 0.449 79 P HA 0.161 nan 4.420 nan 0.000 0.275 79 P C 0.475 177.704 177.300 -0.119 0.000 1.227 79 P CA -0.038 63.020 63.100 -0.069 0.000 0.781 79 P CB 0.814 32.480 31.700 -0.057 0.000 0.906 80 c N 1.500 119.957 118.600 -0.238 0.000 2.411 80 c HA -0.132 4.436 4.570 -0.003 0.000 0.279 80 c C 2.957 176.824 174.090 -0.372 0.000 1.288 80 c CA 1.738 57.803 56.329 -0.439 0.000 1.764 80 c CB -1.911 39.906 42.510 -1.155 0.000 1.974 80 c HN 0.722 nan 8.230 nan 0.000 0.498 81 S N 1.931 117.480 115.700 -0.252 0.000 2.419 81 S HA -0.092 4.376 4.470 -0.003 0.000 0.233 81 S C 1.864 176.434 174.600 -0.049 0.000 1.016 81 S CA 1.344 59.477 58.200 -0.111 0.000 0.974 81 S CB -0.468 62.695 63.200 -0.061 0.000 0.786 81 S HN 0.645 nan 8.310 nan 0.000 0.492 82 A N 1.415 124.202 122.820 -0.054 0.000 2.119 82 A HA 0.318 4.637 4.320 -0.003 0.000 0.217 82 A C 2.059 179.641 177.584 -0.004 0.000 1.153 82 A CA 0.731 52.757 52.037 -0.019 0.000 0.692 82 A CB -0.641 18.346 19.000 -0.020 0.000 0.799 82 A HN 0.585 nan 8.150 nan 0.000 0.458 83 L N -0.715 120.504 121.223 -0.006 0.000 2.599 83 L HA 0.116 4.454 4.340 -0.003 0.000 0.230 83 L C 0.986 177.902 176.870 0.076 0.000 1.141 83 L CA 0.157 55.020 54.840 0.038 0.000 0.877 83 L CB -0.133 41.965 42.059 0.065 0.000 1.009 83 L HN 0.323 nan 8.230 nan 0.000 0.447 84 L N -0.266 121.004 121.223 0.078 0.000 2.728 84 L HA 0.140 4.479 4.340 -0.003 0.000 0.235 84 L C 1.105 178.019 176.870 0.072 0.000 1.197 84 L CA -0.329 54.571 54.840 0.099 0.000 0.992 84 L CB -0.178 41.946 42.059 0.110 0.000 1.263 84 L HN 0.226 nan 8.230 nan 0.000 0.484 85 S N -2.207 113.526 115.700 0.056 0.000 2.600 85 S HA 0.143 4.611 4.470 -0.003 0.000 0.265 85 S C 1.068 175.711 174.600 0.072 0.000 1.325 85 S CA -0.534 57.697 58.200 0.050 0.000 1.002 85 S CB 1.873 65.092 63.200 0.033 0.000 0.921 85 S HN 0.077 nan 8.310 nan 0.000 0.554 86 S N -0.062 115.675 115.700 0.063 0.000 2.524 86 S HA 0.119 4.587 4.470 -0.003 0.000 0.216 86 S C 0.134 174.804 174.600 0.117 0.000 0.987 86 S CA 0.099 58.348 58.200 0.081 0.000 0.909 86 S CB -0.348 62.856 63.200 0.006 0.000 0.781 86 S HN 0.832 nan 8.310 nan 0.000 0.521 87 D N 1.020 121.473 120.400 0.090 0.000 2.198 87 D HA 0.220 4.859 4.640 -0.003 0.000 0.245 87 D C 0.958 177.289 176.300 0.052 0.000 1.079 87 D CA -0.437 53.621 54.000 0.097 0.000 0.854 87 D CB 0.772 41.600 40.800 0.046 0.000 1.148 87 D HN 0.255 nan 8.370 nan 0.000 0.456 88 I N 0.408 120.978 120.570 0.001 0.000 3.735 88 I HA 0.091 4.259 4.170 -0.003 0.000 0.310 88 I C 0.958 176.918 176.117 -0.261 0.000 1.270 88 I CA -0.164 61.050 61.300 -0.143 0.000 1.207 88 I CB -0.090 37.772 38.000 -0.230 0.000 1.013 88 I HN 0.144 nan 8.210 nan 0.000 0.452 89 T N 1.494 115.909 114.554 -0.231 0.000 2.746 89 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 89 T C 2.153 176.754 174.700 -0.165 0.000 1.039 89 T CA 1.735 63.676 62.100 -0.265 0.000 1.142 89 T CB -0.193 68.655 68.868 -0.033 0.000 0.866 89 T HN 0.618 nan 8.240 nan 0.000 0.444 90 A N 1.186 123.951 122.820 -0.090 0.000 1.898 90 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 90 A C 2.636 180.178 177.584 -0.069 0.000 1.181 90 A CA 1.733 53.734 52.037 -0.060 0.000 0.620 90 A CB -0.858 18.127 19.000 -0.026 0.000 0.819 90 A HN 0.412 nan 8.150 nan 0.000 0.442 91 S N -0.521 115.131 115.700 -0.079 0.000 2.382 91 S HA -0.117 4.352 4.470 -0.003 0.000 0.228 91 S C 1.918 176.448 174.600 -0.117 0.000 1.027 91 S CA 1.353 59.519 58.200 -0.058 0.000 0.991 91 S CB -0.382 62.786 63.200 -0.052 0.000 0.823 91 S HN 0.346 nan 8.310 nan 0.000 0.469 92 V N 2.488 122.265 119.914 -0.229 0.000 2.287 92 V HA -0.250 3.869 4.120 -0.003 0.000 0.248 92 V C 1.912 177.836 176.094 -0.284 0.000 1.053 92 V CA 1.863 63.969 62.300 -0.323 0.000 1.027 92 V CB -0.954 30.594 31.823 -0.458 0.000 0.646 92 V HN 0.517 nan 8.190 nan 0.000 0.447 93 N N -0.871 117.709 118.700 -0.201 0.000 2.084 93 N HA -0.234 4.504 4.740 -0.003 0.000 0.190 93 N C 1.950 177.393 175.510 -0.112 0.000 1.030 93 N CA 1.693 54.657 53.050 -0.143 0.000 0.849 93 N CB -0.305 38.137 38.487 -0.075 0.000 1.012 93 N HN 0.531 nan 8.380 nan 0.000 0.423 94 c N 0.820 119.369 118.600 -0.086 0.000 2.466 94 c HA 0.138 4.706 4.570 -0.003 0.000 0.278 94 c C 2.843 176.861 174.090 -0.121 0.000 1.288 94 c CA 0.822 57.109 56.329 -0.070 0.000 1.722 94 c CB -1.160 41.335 42.510 -0.025 0.000 2.017 94 c HN 0.463 nan 8.230 nan 0.000 0.488 95 A N 0.129 122.909 122.820 -0.066 0.000 1.969 95 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 95 A C 2.191 179.786 177.584 0.020 0.000 1.169 95 A CA 1.583 53.669 52.037 0.082 0.000 0.635 95 A CB -0.531 18.523 19.000 0.089 0.000 0.810 95 A HN 0.764 nan 8.150 nan 0.000 0.445 96 K N -0.465 119.834 120.400 -0.168 0.000 2.211 96 K HA -0.110 4.208 4.320 -0.003 0.000 0.203 96 K C 2.087 178.719 176.600 0.053 0.000 1.050 96 K CA 1.442 57.632 56.287 -0.161 0.000 0.945 96 K CB -0.058 32.185 32.500 -0.428 0.000 0.732 96 K HN 0.510 nan 8.250 nan 0.000 0.451 97 K N 1.332 121.714 120.400 -0.031 0.000 2.031 97 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 97 K C 1.911 178.424 176.600 -0.146 0.000 1.049 97 K CA 0.930 57.208 56.287 -0.014 0.000 0.939 97 K CB 0.032 32.537 32.500 0.007 0.000 0.717 97 K HN -0.016 nan 8.250 nan 0.000 0.438 98 I N 0.446 120.777 120.570 -0.398 0.000 2.226 98 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 98 I C 2.196 178.181 176.117 -0.220 0.000 1.100 98 I CA 0.778 61.713 61.300 -0.609 0.000 1.374 98 I CB -0.131 37.273 38.000 -0.994 0.000 1.057 98 I HN 0.055 nan 8.210 nan 0.000 0.413 99 V N -0.300 119.656 119.914 0.070 0.000 2.759 99 V HA -0.173 3.945 4.120 -0.003 0.000 0.256 99 V C 1.855 178.052 176.094 0.172 0.000 1.080 99 V CA 1.856 64.284 62.300 0.212 0.000 1.101 99 V CB -0.049 32.053 31.823 0.464 0.000 0.698 99 V HN 0.357 nan 8.190 nan 0.000 0.477 100 S N -0.627 115.165 115.700 0.155 0.000 2.614 100 S HA 0.091 4.559 4.470 -0.003 0.000 0.230 100 S C 0.920 175.573 174.600 0.089 0.000 0.952 100 S CA 0.128 58.404 58.200 0.127 0.000 0.949 100 S CB 0.001 63.285 63.200 0.142 0.000 0.786 100 S HN 0.614 nan 8.310 nan 0.000 0.478 101 D N 1.018 121.461 120.400 0.072 0.000 2.358 101 D HA 0.287 4.925 4.640 -0.003 0.000 0.224 101 D C 1.296 177.626 176.300 0.050 0.000 1.123 101 D CA 0.474 54.525 54.000 0.084 0.000 0.833 101 D CB -0.140 40.764 40.800 0.173 0.000 0.946 101 D HN 0.409 nan 8.370 nan 0.000 0.505 102 G N 0.704 109.529 108.800 0.042 0.000 2.159 102 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.227 102 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.227 102 G C 0.740 175.656 174.900 0.025 0.000 0.986 102 G CA -0.112 45.005 45.100 0.028 0.000 0.651 102 G HN 0.347 nan 8.290 nan 0.000 0.523 103 N N 0.530 119.244 118.700 0.023 0.000 2.241 103 N HA 0.383 5.121 4.740 -0.003 0.000 0.238 103 N C 1.447 176.987 175.510 0.050 0.000 1.244 103 N CA 1.127 54.194 53.050 0.028 0.000 0.880 103 N CB 0.994 39.475 38.487 -0.010 0.000 1.179 103 N HN 1.347 nan 8.380 nan 0.000 0.513 104 G N 2.036 110.883 108.800 0.078 0.000 2.581 104 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.291 104 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.291 104 G C 0.819 175.624 174.900 -0.159 0.000 1.277 104 G CA 0.413 45.577 45.100 0.107 0.000 0.959 104 G HN 0.254 nan 8.290 nan 0.000 0.554 105 M N 1.504 120.743 119.600 -0.601 0.000 2.659 105 M HA 0.031 4.509 4.480 -0.003 0.000 0.243 105 M C 2.015 178.133 176.300 -0.304 0.000 1.111 105 M CA 0.519 55.318 55.300 -0.834 0.000 1.070 105 M CB -0.356 30.801 32.600 -2.405 0.000 1.525 105 M HN 0.482 nan 8.290 nan 0.000 0.517 106 N N 1.281 119.952 118.700 -0.048 0.000 2.430 106 N HA -0.126 4.613 4.740 -0.003 0.000 0.186 106 N C 1.617 177.184 175.510 0.096 0.000 1.032 106 N CA 1.321 54.489 53.050 0.197 0.000 0.893 106 N CB -0.089 38.505 38.487 0.180 0.000 0.957 106 N HN 0.396 nan 8.380 nan 0.000 0.442 107 A N 0.129 122.910 122.820 -0.065 0.000 2.121 107 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 107 A C 0.657 178.082 177.584 -0.266 0.000 1.154 107 A CA 0.416 52.296 52.037 -0.262 0.000 0.679 107 A CB -0.153 18.401 19.000 -0.744 0.000 0.795 107 A HN 0.275 nan 8.150 nan 0.000 0.458 108 W N -0.168 121.121 121.300 -0.019 0.000 2.314 108 W HA 0.376 5.035 4.660 -0.002 0.000 0.310 108 W C 0.561 177.152 176.519 0.120 0.000 1.075 108 W CA -0.745 56.618 57.345 0.030 0.000 1.253 108 W CB 1.433 30.882 29.460 -0.017 0.000 1.238 108 W HN -0.057 nan 8.180 nan 0.000 0.440 109 V N 3.745 123.803 119.914 0.240 0.000 2.427 109 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 109 V C 2.139 178.336 176.094 0.171 0.000 1.051 109 V CA 2.524 64.930 62.300 0.176 0.000 1.048 109 V CB -0.751 31.136 31.823 0.108 0.000 0.666 109 V HN 0.704 nan 8.190 nan 0.000 0.456 110 A N -1.367 121.568 122.820 0.191 0.000 2.016 110 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 110 A C 1.890 179.565 177.584 0.152 0.000 1.162 110 A CA 1.195 53.312 52.037 0.132 0.000 0.662 110 A CB -0.698 18.396 19.000 0.156 0.000 0.812 110 A HN 0.732 nan 8.150 nan 0.000 0.450 111 W N 0.858 122.188 121.300 0.050 0.000 2.379 111 W HA -0.152 4.506 4.660 -0.003 0.000 0.307 111 W C 2.329 178.838 176.519 -0.016 0.000 1.200 111 W CA 1.898 59.231 57.345 -0.020 0.000 1.297 111 W CB -0.201 29.217 29.460 -0.070 0.000 1.140 111 W HN 0.285 nan 8.180 nan 0.000 0.507 112 R N 0.248 120.805 120.500 0.095 0.000 2.080 112 R HA -0.220 4.119 4.340 -0.003 0.000 0.236 112 R C 1.838 178.005 176.300 -0.223 0.000 1.137 112 R CA 2.129 58.176 56.100 -0.088 0.000 0.943 112 R CB -0.703 29.680 30.300 0.139 0.000 0.846 112 R HN 0.174 nan 8.270 nan 0.000 0.431 113 N N -0.089 118.533 118.700 -0.130 0.000 2.376 113 N HA -0.048 4.690 4.740 -0.003 0.000 0.177 113 N C 1.304 176.679 175.510 -0.226 0.000 1.024 113 N CA 0.995 53.957 53.050 -0.146 0.000 0.893 113 N CB 0.126 38.558 38.487 -0.091 0.000 0.980 113 N HN 0.315 nan 8.380 nan 0.000 0.439 114 R N -1.414 118.912 120.500 -0.291 0.000 2.316 114 R HA 0.309 4.647 4.340 -0.003 0.000 0.201 114 R C 1.056 177.185 176.300 -0.285 0.000 0.888 114 R CA 0.171 56.040 56.100 -0.386 0.000 1.041 114 R CB 0.499 30.307 30.300 -0.820 0.000 1.115 114 R HN 0.161 nan 8.270 nan 0.000 0.559 115 c N 0.281 118.648 118.600 -0.389 0.000 2.735 115 c HA 0.192 4.760 4.570 -0.003 0.000 0.444 115 c C 0.987 174.702 174.090 -0.625 0.000 1.331 115 c CA -0.584 55.514 56.329 -0.385 0.000 2.225 115 c CB 0.212 42.441 42.510 -0.469 0.000 2.917 115 c HN 0.254 nan 8.230 nan 0.000 0.567 116 K N 1.220 120.970 120.400 -1.083 0.000 2.484 116 K HA 0.337 4.655 4.320 -0.003 0.000 0.280 116 K C 1.183 177.580 176.600 -0.338 0.000 1.013 116 K CA 1.352 57.104 56.287 -0.890 0.000 1.029 116 K CB -0.070 31.821 32.500 -1.015 0.000 0.902 116 K HN 0.608 nan 8.250 nan 0.000 0.481 117 G N 2.248 110.944 108.800 -0.174 0.000 2.199 117 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 117 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 117 G C 0.224 175.107 174.900 -0.029 0.000 0.982 117 G CA 0.537 45.598 45.100 -0.066 0.000 0.632 117 G HN 0.875 nan 8.290 nan 0.000 0.529 118 T N -1.622 112.916 114.554 -0.027 0.000 2.816 118 T HA 0.502 4.850 4.350 -0.003 0.000 0.282 118 T C 0.019 174.763 174.700 0.074 0.000 0.993 118 T CA 0.297 62.412 62.100 0.026 0.000 0.994 118 T CB 1.848 70.759 68.868 0.071 0.000 1.025 118 T HN 0.091 nan 8.240 nan 0.000 0.529 119 D N 1.445 121.891 120.400 0.077 0.000 2.551 119 D HA 0.087 4.725 4.640 -0.003 0.000 0.223 119 D C 1.612 178.003 176.300 0.153 0.000 1.144 119 D CA -0.520 53.528 54.000 0.079 0.000 1.025 119 D CB -0.174 40.649 40.800 0.039 0.000 1.085 119 D HN 0.507 nan 8.370 nan 0.000 0.506 120 V N 1.406 121.453 119.914 0.222 0.000 2.720 120 V HA -0.214 3.904 4.120 -0.003 0.000 0.256 120 V C 1.833 178.150 176.094 0.372 0.000 1.082 120 V CA 1.139 63.681 62.300 0.403 0.000 1.101 120 V CB -0.600 31.424 31.823 0.336 0.000 0.693 120 V HN 0.368 nan 8.190 nan 0.000 0.479 121 Q N 0.730 120.649 119.800 0.199 0.000 2.291 121 Q HA -0.086 4.252 4.340 -0.003 0.000 0.206 121 Q C 2.465 178.524 176.000 0.097 0.000 0.976 121 Q CA 1.633 57.524 55.803 0.146 0.000 0.875 121 Q CB -0.373 28.421 28.738 0.093 0.000 0.927 121 Q HN 0.815 nan 8.270 nan 0.000 0.450 122 A N -0.027 122.812 122.820 0.032 0.000 2.019 122 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 122 A C 1.234 178.688 177.584 -0.217 0.000 1.164 122 A CA 0.838 52.804 52.037 -0.119 0.000 0.644 122 A CB -0.846 17.962 19.000 -0.320 0.000 0.805 122 A HN 0.496 nan 8.150 nan 0.000 0.449 123 W N 0.052 121.394 121.300 0.070 0.000 3.077 123 W HA 0.174 4.833 4.660 -0.002 0.000 0.245 123 W C 1.350 177.907 176.519 0.064 0.000 1.316 123 W CA 0.509 57.900 57.345 0.076 0.000 1.537 123 W CB -0.195 29.321 29.460 0.094 0.000 1.131 123 W HN 0.494 nan 8.180 nan 0.000 0.695 124 I N -0.389 120.295 120.570 0.190 0.000 3.941 124 I HA 0.291 4.459 4.170 -0.003 0.000 0.335 124 I C 1.154 177.307 176.117 0.061 0.000 1.402 124 I CA -0.646 60.730 61.300 0.125 0.000 1.112 124 I CB -0.589 37.484 38.000 0.122 0.000 1.043 124 I HN -0.209 nan 8.210 nan 0.000 0.395 125 R N 1.258 121.774 120.500 0.027 0.000 2.734 125 R HA 0.390 4.728 4.340 -0.003 0.000 0.266 125 R C 0.989 177.294 176.300 0.008 0.000 1.044 125 R CA 0.404 56.504 56.100 -0.000 0.000 1.128 125 R CB -0.042 30.232 30.300 -0.044 0.000 1.010 125 R HN 0.325 nan 8.270 nan 0.000 0.461 126 G N 0.669 109.472 108.800 0.006 0.000 2.189 126 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.267 126 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.267 126 G C 0.061 174.969 174.900 0.014 0.000 0.975 126 G CA 0.348 45.453 45.100 0.007 0.000 0.644 126 G HN 0.750 nan 8.290 nan 0.000 0.537 127 c N 1.046 119.659 118.600 0.022 0.000 2.585 127 c HA 0.556 5.124 4.570 -0.003 0.000 0.406 127 c C 1.167 175.268 174.090 0.017 0.000 1.312 127 c CA -0.570 55.773 56.329 0.023 0.000 1.924 127 c CB 0.267 42.796 42.510 0.031 0.000 2.578 127 c HN 0.463 nan 8.230 nan 0.000 0.580 128 R N 3.067 123.575 120.500 0.013 0.000 2.408 128 R HA 0.541 4.879 4.340 -0.003 0.000 0.308 128 R C -0.388 175.918 176.300 0.011 0.000 1.210 128 R CA 0.091 56.198 56.100 0.010 0.000 1.115 128 R CB 0.113 30.417 30.300 0.007 0.000 1.127 128 R HN 0.659 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502