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 1jtt_1_L 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 0.000 176.622 176.600 0.037 0.000 0.988 1 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 5.196 125.110 119.914 0.001 0.000 2.333 2 V HA 0.418 4.521 4.120 -0.028 0.000 0.274 2 V C -0.295 175.833 176.094 0.056 0.000 1.028 2 V CA -0.497 61.867 62.300 0.107 0.000 0.851 2 V CB 0.283 32.160 31.823 0.091 0.000 1.000 2 V HN 0.546 nan 8.190 nan 0.000 0.456 3 F N 2.650 122.638 119.950 0.063 0.000 2.410 3 F HA 0.574 5.084 4.527 -0.028 0.000 0.334 3 F C 1.277 177.044 175.800 -0.055 0.000 1.134 3 F CA 0.351 58.331 58.000 -0.033 0.000 1.227 3 F CB 0.811 39.727 39.000 -0.139 0.000 1.194 3 F HN 0.539 nan 8.300 nan 0.000 0.571 4 G N 1.522 110.364 108.800 0.069 0.000 2.507 4 G HA2 0.220 4.163 3.960 -0.028 0.000 0.271 4 G HA3 0.220 4.163 3.960 -0.028 0.000 0.271 4 G C 0.793 175.599 174.900 -0.156 0.000 1.189 4 G CA -0.576 44.540 45.100 0.026 0.000 0.859 4 G HN 0.769 nan 8.290 nan 0.000 0.542 5 R N 0.053 120.452 120.500 -0.169 0.000 2.094 5 R HA -0.148 4.175 4.340 -0.028 0.000 0.239 5 R C 2.334 178.544 176.300 -0.149 0.000 1.137 5 R CA 2.259 58.185 56.100 -0.289 0.000 0.943 5 R CB -0.664 29.723 30.300 0.145 0.000 0.850 5 R HN 0.536 nan 8.270 nan 0.000 0.433 6 c N 0.498 119.082 118.600 -0.027 0.000 2.435 6 c HA -0.011 4.542 4.570 -0.028 0.000 0.279 6 c C 2.524 176.615 174.090 0.002 0.000 1.321 6 c CA 0.606 56.936 56.329 0.002 0.000 1.752 6 c CB -0.743 41.779 42.510 0.021 0.000 1.959 6 c HN 0.642 nan 8.230 nan 0.000 0.500 7 E N 0.527 120.739 120.200 0.021 0.000 2.072 7 E HA -0.215 4.118 4.350 -0.028 0.000 0.191 7 E C 2.049 178.734 176.600 0.141 0.000 0.985 7 E CA 0.977 57.438 56.400 0.102 0.000 0.801 7 E CB -0.129 29.649 29.700 0.129 0.000 0.750 7 E HN 0.494 nan 8.360 nan 0.000 0.452 8 L N 0.884 122.111 121.223 0.007 0.000 2.056 8 L HA -0.044 4.279 4.340 -0.028 0.000 0.207 8 L C 2.276 179.020 176.870 -0.209 0.000 1.078 8 L CA 2.088 56.753 54.840 -0.293 0.000 0.749 8 L CB -0.800 40.922 42.059 -0.561 0.000 0.901 8 L HN 0.148 nan 8.230 nan 0.000 0.433 9 A N -0.290 122.454 122.820 -0.126 0.000 1.883 9 A HA -0.202 4.101 4.320 -0.028 0.000 0.217 9 A C 2.473 180.043 177.584 -0.025 0.000 1.186 9 A CA 2.239 54.251 52.037 -0.043 0.000 0.624 9 A CB -1.320 17.690 19.000 0.017 0.000 0.822 9 A HN 0.582 nan 8.150 nan 0.000 0.444 10 A N -0.306 122.510 122.820 -0.007 0.000 1.883 10 A HA 0.113 4.416 4.320 -0.028 0.000 0.217 10 A C 2.523 180.111 177.584 0.007 0.000 1.186 10 A CA 2.369 54.412 52.037 0.009 0.000 0.624 10 A CB -1.068 17.948 19.000 0.027 0.000 0.822 10 A HN 1.157 nan 8.150 nan 0.000 0.444 11 A N -0.829 121.998 122.820 0.012 0.000 1.930 11 A HA -0.059 4.245 4.320 -0.028 0.000 0.217 11 A C 2.243 179.857 177.584 0.050 0.000 1.175 11 A CA 1.704 53.772 52.037 0.052 0.000 0.627 11 A CB -0.500 18.522 19.000 0.036 0.000 0.815 11 A HN 0.541 nan 8.150 nan 0.000 0.443 12 M N -0.963 118.593 119.600 -0.073 0.000 2.175 12 M HA -0.106 4.357 4.480 -0.028 0.000 0.264 12 M C 2.251 178.502 176.300 -0.082 0.000 1.063 12 M CA 1.808 57.038 55.300 -0.116 0.000 1.119 12 M CB -0.251 32.245 32.600 -0.173 0.000 1.377 12 M HN 0.454 nan 8.290 nan 0.000 0.415 13 K N 0.680 121.051 120.400 -0.048 0.000 2.026 13 K HA -0.189 4.114 4.320 -0.028 0.000 0.208 13 K C 2.129 178.693 176.600 -0.060 0.000 1.048 13 K CA 1.399 57.664 56.287 -0.037 0.000 0.929 13 K CB -0.089 32.406 32.500 -0.009 0.000 0.713 13 K HN 0.136 nan 8.250 nan 0.000 0.439 14 R N -0.279 120.177 120.500 -0.074 0.000 2.127 14 R HA -0.159 4.164 4.340 -0.028 0.000 0.238 14 R C 1.030 177.150 176.300 -0.301 0.000 1.134 14 R CA 1.878 57.878 56.100 -0.167 0.000 0.975 14 R CB -0.154 30.041 30.300 -0.175 0.000 0.865 14 R HN 0.383 nan 8.270 nan 0.000 0.447 15 H N -1.706 117.295 119.070 -0.115 0.000 2.524 15 H HA 0.243 4.783 4.556 -0.027 0.000 0.280 15 H C 0.735 175.954 175.328 -0.181 0.000 1.018 15 H CA 0.649 56.609 56.048 -0.146 0.000 1.165 15 H CB 1.014 30.667 29.762 -0.182 0.000 1.411 15 H HN 0.525 nan 8.280 nan 0.000 0.569 16 G N 0.545 109.289 108.800 -0.093 0.000 2.137 16 G HA2 -0.280 3.663 3.960 -0.028 0.000 0.237 16 G HA3 -0.280 3.663 3.960 -0.028 0.000 0.237 16 G C 0.875 175.694 174.900 -0.135 0.000 1.002 16 G CA 0.363 45.412 45.100 -0.085 0.000 0.702 16 G HN 0.449 nan 8.290 nan 0.000 0.515 17 L N 0.919 121.991 121.223 -0.252 0.000 2.492 17 L HA 0.151 4.475 4.340 -0.028 0.000 0.223 17 L C 1.077 177.882 176.870 -0.108 0.000 1.132 17 L CA 0.475 55.044 54.840 -0.452 0.000 0.850 17 L CB -0.170 41.330 42.059 -0.933 0.000 0.966 17 L HN 0.481 nan 8.230 nan 0.000 0.454 18 D N 0.563 120.968 120.400 0.008 0.000 2.363 18 D HA -0.093 4.531 4.640 -0.028 0.000 0.263 18 D C -0.001 176.398 176.300 0.166 0.000 1.258 18 D CA 0.123 54.193 54.000 0.117 0.000 0.907 18 D CB 0.441 41.283 40.800 0.071 0.000 1.107 18 D HN 0.052 nan 8.370 nan 0.000 0.495 19 N N 0.549 119.400 118.700 0.252 0.000 2.850 19 N HA -0.251 4.472 4.740 -0.028 0.000 0.249 19 N C -0.683 174.966 175.510 0.232 0.000 1.060 19 N CA 0.304 53.482 53.050 0.212 0.000 0.825 19 N CB -2.199 36.354 38.487 0.110 0.000 1.132 19 N HN 0.660 nan 8.380 nan 0.000 0.564 20 Y N 1.686 122.124 120.300 0.229 0.000 2.544 20 Y HA 0.209 4.742 4.550 -0.028 0.000 0.330 20 Y C 1.454 177.549 175.900 0.325 0.000 1.136 20 Y CA 0.518 58.731 58.100 0.187 0.000 1.417 20 Y CB 0.325 38.804 38.460 0.032 0.000 1.229 20 Y HN 0.208 nan 8.280 nan 0.000 0.532 21 R N 4.114 124.384 120.500 -0.383 0.000 3.525 21 R HA -0.215 4.108 4.340 -0.028 0.000 0.276 21 R C 0.786 177.009 176.300 -0.128 0.000 1.116 21 R CA 1.206 57.180 56.100 -0.211 0.000 0.745 21 R CB -1.599 28.681 30.300 -0.034 0.000 1.185 21 R HN 1.496 nan 8.270 nan 0.000 0.454 22 G N -2.763 105.949 108.800 -0.147 0.000 2.176 22 G HA2 -0.355 3.588 3.960 -0.028 0.000 0.253 22 G HA3 -0.355 3.588 3.960 -0.028 0.000 0.253 22 G C -0.373 174.303 174.900 -0.373 0.000 0.979 22 G CA 0.343 45.277 45.100 -0.276 0.000 0.641 22 G HN 0.371 nan 8.290 nan 0.000 0.530 23 Y N 2.239 122.609 120.300 0.115 0.000 2.369 23 Y HA 0.565 5.098 4.550 -0.027 0.000 0.337 23 Y C 1.064 177.096 175.900 0.221 0.000 0.961 23 Y CA -0.550 57.600 58.100 0.083 0.000 1.186 23 Y CB 1.258 39.615 38.460 -0.171 0.000 1.139 23 Y HN 0.376 nan 8.280 nan 0.000 0.494 24 S N 2.266 118.120 115.700 0.257 0.000 2.576 24 S HA -0.011 4.442 4.470 -0.028 0.000 0.272 24 S C 1.260 176.061 174.600 0.335 0.000 1.352 24 S CA -0.718 57.632 58.200 0.250 0.000 1.021 24 S CB 0.765 64.071 63.200 0.176 0.000 0.887 24 S HN 0.775 nan 8.310 nan 0.000 0.542 25 L N 3.031 124.445 121.223 0.319 0.000 2.064 25 L HA -0.032 4.291 4.340 -0.028 0.000 0.216 25 L C 2.452 179.513 176.870 0.318 0.000 1.077 25 L CA 2.619 57.669 54.840 0.349 0.000 0.766 25 L CB -1.538 40.641 42.059 0.201 0.000 0.890 25 L HN 1.009 nan 8.230 nan 0.000 0.435 26 G N -0.932 108.026 108.800 0.264 0.000 2.475 26 G HA2 -0.338 3.605 3.960 -0.028 0.000 0.220 26 G HA3 -0.338 3.605 3.960 -0.028 0.000 0.220 26 G C 1.482 176.498 174.900 0.195 0.000 1.125 26 G CA 0.908 46.182 45.100 0.290 0.000 0.755 26 G HN 0.523 nan 8.290 nan 0.000 0.565 27 N N 0.317 119.101 118.700 0.141 0.000 2.104 27 N HA -0.133 4.591 4.740 -0.028 0.000 0.190 27 N C 1.972 177.343 175.510 -0.231 0.000 1.024 27 N CA 1.435 54.489 53.050 0.006 0.000 0.853 27 N CB -0.316 38.059 38.487 -0.187 0.000 1.008 27 N HN 0.628 nan 8.380 nan 0.000 0.424 28 W N 1.018 122.254 121.300 -0.106 0.000 2.418 28 W HA 0.017 4.659 4.660 -0.030 0.000 0.292 28 W C 2.344 178.720 176.519 -0.238 0.000 1.213 28 W CA -0.074 57.117 57.345 -0.258 0.000 1.283 28 W CB -0.763 28.552 29.460 -0.242 0.000 1.119 28 W HN -0.200 nan 8.180 nan 0.000 0.542 29 V N -0.274 119.670 119.914 0.050 0.000 2.358 29 V HA -0.333 3.770 4.120 -0.028 0.000 0.246 29 V C 2.184 178.103 176.094 -0.291 0.000 1.047 29 V CA 1.755 64.033 62.300 -0.038 0.000 1.035 29 V CB -1.262 30.604 31.823 0.072 0.000 0.658 29 V HN 0.423 nan 8.190 nan 0.000 0.452 30 c N 0.377 118.641 118.600 -0.559 0.000 2.429 30 c HA -0.075 4.478 4.570 -0.028 0.000 0.277 30 c C 3.090 177.001 174.090 -0.298 0.000 1.262 30 c CA 0.814 56.621 56.329 -0.869 0.000 1.733 30 c CB -1.199 40.966 42.510 -0.575 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.433 123.157 122.820 -0.159 0.000 1.877 31 A HA 0.075 4.378 4.320 -0.028 0.000 0.216 31 A C 2.490 179.965 177.584 -0.181 0.000 1.186 31 A CA 2.298 54.251 52.037 -0.140 0.000 0.620 31 A CB -1.248 17.479 19.000 -0.454 0.000 0.822 31 A HN 0.834 nan 8.150 nan 0.000 0.443 32 A N -0.060 122.648 122.820 -0.187 0.000 1.933 32 A HA -0.170 4.134 4.320 -0.028 0.000 0.218 32 A C 2.055 179.512 177.584 -0.212 0.000 1.175 32 A CA 2.467 54.445 52.037 -0.098 0.000 0.628 32 A CB -0.436 18.587 19.000 0.039 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.403 119.724 120.400 -0.456 0.000 2.009 33 K HA -0.128 4.175 4.320 -0.028 0.000 0.210 33 K C 1.303 177.402 176.600 -0.835 0.000 1.049 33 K CA 2.011 57.653 56.287 -1.074 0.000 0.929 33 K CB -0.739 30.930 32.500 -1.385 0.000 0.714 33 K HN 0.353 nan 8.250 nan 0.000 0.440 34 F N 1.089 120.862 119.950 -0.295 0.000 2.558 34 F HA 0.069 4.579 4.527 -0.029 0.000 0.298 34 F C 2.058 177.798 175.800 -0.099 0.000 1.119 34 F CA 0.649 58.549 58.000 -0.167 0.000 1.451 34 F CB 0.073 38.998 39.000 -0.124 0.000 1.091 34 F HN 0.116 nan 8.300 nan 0.000 0.563 35 E N -0.547 119.651 120.200 -0.004 0.000 2.075 35 E HA -0.019 4.314 4.350 -0.028 0.000 0.190 35 E C 1.983 178.579 176.600 -0.008 0.000 0.969 35 E CA 1.508 57.931 56.400 0.038 0.000 0.815 35 E CB -0.309 29.428 29.700 0.062 0.000 0.776 35 E HN 0.365 nan 8.360 nan 0.000 0.457 36 S N -0.595 115.064 115.700 -0.069 0.000 2.787 36 S HA 0.115 4.568 4.470 -0.028 0.000 0.255 36 S C 0.488 175.024 174.600 -0.106 0.000 1.051 36 S CA 0.086 58.259 58.200 -0.046 0.000 1.124 36 S CB 0.242 63.453 63.200 0.017 0.000 1.104 36 S HN 0.045 nan 8.310 nan 0.000 0.623 37 N N 1.206 119.735 118.700 -0.286 0.000 2.725 37 N HA -0.223 4.500 4.740 -0.028 0.000 0.249 37 N C -0.426 174.923 175.510 -0.268 0.000 1.103 37 N CA 0.945 53.727 53.050 -0.446 0.000 0.707 37 N CB -2.280 36.059 38.487 -0.247 0.000 1.043 37 N HN 0.578 nan 8.380 nan 0.000 0.553 38 F N -3.910 116.013 119.950 -0.045 0.000 2.840 38 F HA -0.259 4.251 4.527 -0.028 0.000 0.310 38 F C 0.830 176.692 175.800 0.104 0.000 0.688 38 F CA 0.590 58.604 58.000 0.023 0.000 1.286 38 F CB -2.133 36.911 39.000 0.074 0.000 1.612 38 F HN 0.375 nan 8.300 nan 0.000 0.335 39 N N 1.251 120.073 118.700 0.203 0.000 2.420 39 N HA 0.225 4.948 4.740 -0.028 0.000 0.249 39 N C 1.291 176.894 175.510 0.155 0.000 1.033 39 N CA 0.794 53.943 53.050 0.166 0.000 0.944 39 N CB 1.133 39.675 38.487 0.090 0.000 1.113 39 N HN 0.277 nan 8.380 nan 0.000 0.502 40 T N 0.885 115.558 114.554 0.198 0.000 2.929 40 T HA -0.159 4.174 4.350 -0.028 0.000 0.271 40 T C 0.991 175.765 174.700 0.123 0.000 1.085 40 T CA 1.267 63.464 62.100 0.162 0.000 1.125 40 T CB -0.071 68.914 68.868 0.196 0.000 0.874 40 T HN 0.581 nan 8.240 nan 0.000 0.494 41 Q N 0.807 120.670 119.800 0.104 0.000 2.360 41 Q HA 0.462 4.785 4.340 -0.028 0.000 0.202 41 Q C 0.866 176.906 176.000 0.067 0.000 0.915 41 Q CA -0.145 55.710 55.803 0.087 0.000 0.943 41 Q CB 0.100 28.878 28.738 0.067 0.000 1.064 41 Q HN 0.713 nan 8.270 nan 0.000 0.511 42 A N 1.879 124.736 122.820 0.062 0.000 2.540 42 A HA 0.254 4.557 4.320 -0.028 0.000 0.239 42 A C 0.458 178.042 177.584 0.001 0.000 1.061 42 A CA 0.455 52.511 52.037 0.031 0.000 0.758 42 A CB 0.083 19.103 19.000 0.033 0.000 0.991 42 A HN 0.255 nan 8.150 nan 0.000 0.502 43 T N 0.265 114.787 114.554 -0.053 0.000 2.900 43 T HA 0.686 5.019 4.350 -0.028 0.000 0.303 43 T C -1.034 173.589 174.700 -0.128 0.000 1.142 43 T CA -1.105 60.892 62.100 -0.171 0.000 1.007 43 T CB 1.646 70.350 68.868 -0.273 0.000 1.156 43 T HN 0.574 nan 8.240 nan 0.000 0.490 44 N N 0.649 119.256 118.700 -0.155 0.000 2.336 44 N HA 0.435 5.158 4.740 -0.028 0.000 0.290 44 N C -1.393 174.060 175.510 -0.095 0.000 1.058 44 N CA -0.725 52.274 53.050 -0.085 0.000 0.865 44 N CB 2.861 41.328 38.487 -0.034 0.000 1.581 44 N HN 0.645 nan 8.380 nan 0.000 0.480 45 R N 1.498 121.962 120.500 -0.061 0.000 2.308 45 R HA 0.348 4.671 4.340 -0.028 0.000 0.305 45 R C -0.750 175.544 176.300 -0.009 0.000 1.053 45 R CA -0.080 55.997 56.100 -0.039 0.000 0.957 45 R CB -0.002 30.281 30.300 -0.027 0.000 1.022 45 R HN 0.569 nan 8.270 nan 0.000 0.461 46 N N 0.627 119.331 118.700 0.007 0.000 2.459 46 N HA 0.268 4.991 4.740 -0.028 0.000 0.288 46 N C 0.075 175.598 175.510 0.022 0.000 1.186 46 N CA -0.725 52.338 53.050 0.023 0.000 0.917 46 N CB 1.458 39.971 38.487 0.044 0.000 1.219 46 N HN 0.532 nan 8.380 nan 0.000 0.525 47 T N -0.798 113.770 114.554 0.023 0.000 2.929 47 T HA -0.151 4.182 4.350 -0.028 0.000 0.271 47 T C 0.902 175.614 174.700 0.019 0.000 1.085 47 T CA 1.158 63.269 62.100 0.019 0.000 1.125 47 T CB -0.328 68.551 68.868 0.019 0.000 0.874 47 T HN 0.685 nan 8.240 nan 0.000 0.494 48 D N 0.519 120.934 120.400 0.026 0.000 2.328 48 D HA 0.176 4.799 4.640 -0.028 0.000 0.226 48 D C 1.541 177.851 176.300 0.016 0.000 1.066 48 D CA 0.619 54.631 54.000 0.020 0.000 0.861 48 D CB -0.537 40.280 40.800 0.028 0.000 0.912 48 D HN 0.437 nan 8.370 nan 0.000 0.521 49 G N 0.462 109.274 108.800 0.020 0.000 2.176 49 G HA2 -0.312 3.631 3.960 -0.028 0.000 0.253 49 G HA3 -0.312 3.631 3.960 -0.028 0.000 0.253 49 G C 0.487 175.408 174.900 0.035 0.000 0.979 49 G CA 0.557 45.669 45.100 0.020 0.000 0.641 49 G HN 0.795 nan 8.290 nan 0.000 0.530 50 S N -0.640 115.087 115.700 0.046 0.000 2.655 50 S HA 0.783 5.236 4.470 -0.028 0.000 0.265 50 S C 0.010 174.652 174.600 0.071 0.000 1.240 50 S CA 0.670 58.917 58.200 0.079 0.000 0.986 50 S CB 2.060 65.319 63.200 0.098 0.000 0.985 50 S HN 0.761 nan 8.310 nan 0.000 0.562 51 T N 1.012 115.630 114.554 0.106 0.000 2.916 51 T HA 0.493 4.826 4.350 -0.028 0.000 0.305 51 T C -1.820 172.855 174.700 -0.042 0.000 1.119 51 T CA -0.685 61.378 62.100 -0.062 0.000 1.008 51 T CB 1.555 70.273 68.868 -0.250 0.000 1.129 51 T HN 0.615 nan 8.240 nan 0.000 0.480 52 D N 1.312 121.626 120.400 -0.144 0.000 2.193 52 D HA 0.509 5.132 4.640 -0.028 0.000 0.244 52 D C -1.031 175.178 176.300 -0.152 0.000 1.064 52 D CA 0.013 54.020 54.000 0.012 0.000 0.845 52 D CB 0.903 41.733 40.800 0.050 0.000 1.148 52 D HN 0.374 nan 8.370 nan 0.000 0.464 53 Y N 0.456 120.818 120.300 0.102 0.000 2.425 53 Y HA 0.561 5.092 4.550 -0.033 0.000 0.344 53 Y C 1.046 176.993 175.900 0.078 0.000 0.969 53 Y CA -0.525 57.625 58.100 0.083 0.000 1.052 53 Y CB 2.190 40.697 38.460 0.078 0.000 1.215 53 Y HN 0.621 nan 8.280 nan 0.000 0.451 54 G N 1.539 110.465 108.800 0.209 0.000 2.728 54 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.294 54 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.294 54 G C 0.718 175.679 174.900 0.102 0.000 1.342 54 G CA -0.285 44.904 45.100 0.147 0.000 0.866 54 G HN 1.116 nan 8.290 nan 0.000 0.534 55 I N -2.074 118.536 120.570 0.067 0.000 2.423 55 I HA 0.096 4.250 4.170 -0.028 0.000 0.254 55 I C 1.943 178.073 176.117 0.020 0.000 1.151 55 I CA 1.699 63.022 61.300 0.038 0.000 1.421 55 I CB -0.305 37.684 38.000 -0.019 0.000 1.079 55 I HN 0.304 nan 8.210 nan 0.000 0.431 56 L N 0.788 122.042 121.223 0.051 0.000 2.857 56 L HA 0.243 4.566 4.340 -0.028 0.000 0.249 56 L C 0.088 177.131 176.870 0.288 0.000 1.172 56 L CA -0.123 54.772 54.840 0.091 0.000 0.980 56 L CB 0.080 42.164 42.059 0.042 0.000 1.299 56 L HN 0.233 nan 8.230 nan 0.000 0.535 57 Q N 1.069 120.990 119.800 0.203 0.000 2.452 57 Q HA -0.180 4.143 4.340 -0.028 0.000 0.318 57 Q C -0.177 175.966 176.000 0.238 0.000 1.386 57 Q CA 0.939 56.863 55.803 0.203 0.000 0.872 57 Q CB -1.676 27.166 28.738 0.173 0.000 1.151 57 Q HN 0.500 nan 8.270 nan 0.000 0.417 58 I N 1.189 121.910 120.570 0.251 0.000 2.496 58 I HA 0.048 4.201 4.170 -0.028 0.000 0.285 58 I C 1.296 177.623 176.117 0.351 0.000 1.080 58 I CA 0.035 61.469 61.300 0.223 0.000 1.404 58 I CB 0.521 38.612 38.000 0.151 0.000 1.403 58 I HN 0.152 nan 8.210 nan 0.000 0.539 59 N N 4.259 123.207 118.700 0.414 0.000 2.488 59 N HA 0.003 4.726 4.740 -0.028 0.000 0.274 59 N C 0.959 176.737 175.510 0.448 0.000 1.111 59 N CA -0.088 53.222 53.050 0.433 0.000 0.974 59 N CB 1.252 39.980 38.487 0.401 0.000 1.089 59 N HN 0.710 nan 8.380 nan 0.000 0.465 60 S N 3.342 119.262 115.700 0.366 0.000 2.515 60 S HA -0.087 4.366 4.470 -0.028 0.000 0.231 60 S C 1.641 176.305 174.600 0.107 0.000 0.987 60 S CA 0.234 58.585 58.200 0.252 0.000 0.936 60 S CB 0.057 63.437 63.200 0.300 0.000 0.766 60 S HN 0.659 nan 8.310 nan 0.000 0.528 61 R N -0.054 120.504 120.500 0.096 0.000 2.189 61 R HA 0.143 4.467 4.340 -0.028 0.000 0.218 61 R C 0.910 176.933 176.300 -0.460 0.000 1.074 61 R CA 1.176 57.190 56.100 -0.145 0.000 0.991 61 R CB -0.368 29.872 30.300 -0.100 0.000 0.883 61 R HN 0.621 nan 8.270 nan 0.000 0.457 62 W N -2.970 118.194 121.300 -0.225 0.000 3.471 62 W HA 0.265 4.922 4.660 -0.005 0.000 0.230 62 W C 1.113 177.258 176.519 -0.623 0.000 1.105 62 W CA -0.407 56.600 57.345 -0.562 0.000 1.631 62 W CB -0.337 28.521 29.460 -1.004 0.000 0.848 62 W HN -0.029 nan 8.180 nan 0.000 0.766 63 W N 0.159 121.596 121.300 0.229 0.000 2.872 63 W HA 0.279 4.927 4.660 -0.020 0.000 0.266 63 W C 0.724 177.277 176.519 0.055 0.000 1.276 63 W CA 0.165 57.585 57.345 0.126 0.000 1.471 63 W CB -0.118 29.407 29.460 0.108 0.000 1.071 63 W HN -0.284 nan 8.180 nan 0.000 0.619 64 c N -1.507 117.213 118.600 0.200 0.000 3.291 64 c HA 0.528 5.081 4.570 -0.028 0.000 0.316 64 c C -0.663 173.430 174.090 0.005 0.000 1.391 64 c CA -1.315 55.059 56.329 0.075 0.000 1.394 64 c CB 1.157 43.673 42.510 0.009 0.000 1.744 64 c HN 0.222 nan 8.230 nan 0.000 0.461 65 N N 0.708 119.385 118.700 -0.039 0.000 2.408 65 N HA 0.394 5.117 4.740 -0.028 0.000 0.280 65 N C -0.688 174.778 175.510 -0.073 0.000 1.002 65 N CA -0.030 52.993 53.050 -0.045 0.000 0.907 65 N CB 1.615 40.079 38.487 -0.038 0.000 1.161 65 N HN 0.930 nan 8.380 nan 0.000 0.488 66 D N 2.178 122.555 120.400 -0.039 0.000 2.500 66 D HA 0.185 4.809 4.640 -0.028 0.000 0.217 66 D C 1.129 177.435 176.300 0.011 0.000 1.159 66 D CA 0.299 54.287 54.000 -0.020 0.000 0.828 66 D CB -0.044 40.788 40.800 0.054 0.000 1.039 66 D HN 0.779 nan 8.370 nan 0.000 0.512 67 G N 1.211 110.010 108.800 -0.001 0.000 2.184 67 G HA2 -0.429 3.515 3.960 -0.028 0.000 0.264 67 G HA3 -0.429 3.515 3.960 -0.028 0.000 0.264 67 G C 1.264 176.168 174.900 0.007 0.000 0.975 67 G CA 0.468 45.568 45.100 -0.002 0.000 0.642 67 G HN 0.434 nan 8.290 nan 0.000 0.536 68 R N 0.261 120.775 120.500 0.024 0.000 2.275 68 R HA 0.161 4.484 4.340 -0.028 0.000 0.199 68 R C 0.866 177.172 176.300 0.009 0.000 0.989 68 R CA 1.334 57.449 56.100 0.025 0.000 1.016 68 R CB 0.147 30.477 30.300 0.050 0.000 0.918 68 R HN 0.585 nan 8.270 nan 0.000 0.473 69 T N -0.968 113.583 114.554 -0.004 0.000 3.317 69 T HA 0.331 4.665 4.350 -0.028 0.000 0.361 69 T C -2.718 171.954 174.700 -0.047 0.000 1.499 69 T CA -2.169 59.916 62.100 -0.025 0.000 1.529 69 T CB 1.405 70.254 68.868 -0.031 0.000 0.997 69 T HN -0.230 nan 8.240 nan 0.000 0.624 70 P HA 0.264 nan 4.420 nan 0.000 0.261 70 P C 1.278 178.538 177.300 -0.067 0.000 1.165 70 P CA 1.491 64.563 63.100 -0.047 0.000 0.759 70 P CB 0.077 31.756 31.700 -0.035 0.000 0.772 71 G N 1.750 110.504 108.800 -0.078 0.000 2.175 71 G HA2 -0.229 3.714 3.960 -0.028 0.000 0.244 71 G HA3 -0.229 3.714 3.960 -0.028 0.000 0.244 71 G C 0.407 175.218 174.900 -0.148 0.000 0.982 71 G CA 0.181 45.221 45.100 -0.099 0.000 0.641 71 G HN 0.788 nan 8.290 nan 0.000 0.527 72 S N -0.263 115.343 115.700 -0.157 0.000 2.645 72 S HA 0.754 5.207 4.470 -0.028 0.000 0.266 72 S C 0.518 174.976 174.600 -0.236 0.000 1.258 72 S CA -0.391 57.666 58.200 -0.237 0.000 0.990 72 S CB 1.527 64.605 63.200 -0.203 0.000 0.967 72 S HN 0.567 nan 8.310 nan 0.000 0.556 73 R N 0.572 120.871 120.500 -0.335 0.000 2.543 73 R HA 0.396 4.719 4.340 -0.028 0.000 0.268 73 R C -0.413 175.791 176.300 -0.159 0.000 1.067 73 R CA -0.534 55.412 56.100 -0.257 0.000 1.142 73 R CB 0.263 30.358 30.300 -0.342 0.000 1.110 73 R HN 0.728 nan 8.270 nan 0.000 0.549 74 N N 1.920 120.566 118.700 -0.089 0.000 2.733 74 N HA 0.114 4.838 4.740 -0.028 0.000 0.271 74 N C 0.257 175.782 175.510 0.025 0.000 1.720 74 N CA -0.037 53.004 53.050 -0.015 0.000 0.803 74 N CB 0.345 38.822 38.487 -0.015 0.000 1.208 74 N HN 0.576 nan 8.380 nan 0.000 0.498 75 L N -0.593 120.649 121.223 0.031 0.000 2.191 75 L HA -0.110 4.214 4.340 -0.028 0.000 0.212 75 L C 1.447 178.450 176.870 0.222 0.000 1.103 75 L CA 0.966 55.867 54.840 0.100 0.000 0.769 75 L CB -0.127 41.932 42.059 -0.001 0.000 0.908 75 L HN 0.462 nan 8.230 nan 0.000 0.438 76 c N -0.723 118.039 118.600 0.271 0.000 2.626 76 c HA 0.054 4.607 4.570 -0.028 0.000 0.266 76 c C 1.381 175.533 174.090 0.103 0.000 1.317 76 c CA -0.402 56.046 56.329 0.199 0.000 1.716 76 c CB -1.828 40.803 42.510 0.201 0.000 1.819 76 c HN 0.669 nan 8.230 nan 0.000 0.578 77 N N 1.353 120.101 118.700 0.080 0.000 2.688 77 N HA -0.202 4.521 4.740 -0.028 0.000 0.258 77 N C -0.575 174.948 175.510 0.023 0.000 1.016 77 N CA 0.687 53.761 53.050 0.039 0.000 0.747 77 N CB -0.852 37.655 38.487 0.033 0.000 0.895 77 N HN 0.769 nan 8.380 nan 0.000 0.543 78 I N -3.430 117.151 120.570 0.018 0.000 3.006 78 I HA 0.651 4.804 4.170 -0.028 0.000 0.306 78 I C -2.831 173.266 176.117 -0.034 0.000 1.250 78 I CA -2.286 59.010 61.300 -0.007 0.000 0.996 78 I CB 2.367 40.361 38.000 -0.009 0.000 1.261 78 I HN -0.208 nan 8.210 nan 0.000 0.442 79 P HA 0.164 nan 4.420 nan 0.000 0.276 79 P C 0.412 177.616 177.300 -0.160 0.000 1.230 79 P CA -0.220 62.827 63.100 -0.088 0.000 0.776 79 P CB 1.383 33.044 31.700 -0.064 0.000 0.888 80 c N 1.842 120.268 118.600 -0.291 0.000 2.410 80 c HA -0.129 4.424 4.570 -0.028 0.000 0.281 80 c C 2.950 176.736 174.090 -0.507 0.000 1.318 80 c CA 1.767 57.735 56.329 -0.603 0.000 1.776 80 c CB -1.870 39.819 42.510 -1.369 0.000 1.942 80 c HN 0.701 nan 8.230 nan 0.000 0.508 81 S N 1.965 117.496 115.700 -0.283 0.000 2.419 81 S HA -0.123 4.330 4.470 -0.028 0.000 0.235 81 S C 1.907 176.478 174.600 -0.049 0.000 1.019 81 S CA 1.336 59.476 58.200 -0.099 0.000 0.982 81 S CB -0.509 62.670 63.200 -0.035 0.000 0.789 81 S HN 0.651 nan 8.310 nan 0.000 0.490 82 A N 1.540 124.320 122.820 -0.067 0.000 2.125 82 A HA 0.216 4.519 4.320 -0.028 0.000 0.219 82 A C 2.063 179.635 177.584 -0.020 0.000 1.156 82 A CA 1.002 53.019 52.037 -0.034 0.000 0.671 82 A CB -0.724 18.253 19.000 -0.039 0.000 0.794 82 A HN 0.598 nan 8.150 nan 0.000 0.459 83 L N -0.895 120.314 121.223 -0.024 0.000 2.599 83 L HA 0.120 4.443 4.340 -0.028 0.000 0.230 83 L C 1.357 178.280 176.870 0.089 0.000 1.141 83 L CA 0.126 54.983 54.840 0.028 0.000 0.877 83 L CB -0.071 42.023 42.059 0.058 0.000 1.009 83 L HN 0.337 nan 8.230 nan 0.000 0.447 84 L N -1.783 119.495 121.223 0.092 0.000 2.693 84 L HA 0.172 4.495 4.340 -0.028 0.000 0.235 84 L C 1.247 178.168 176.870 0.086 0.000 1.127 84 L CA -0.112 54.799 54.840 0.118 0.000 0.914 84 L CB 0.354 42.502 42.059 0.147 0.000 1.193 84 L HN 0.075 nan 8.230 nan 0.000 0.502 85 S N 0.171 115.907 115.700 0.060 0.000 2.573 85 S HA -0.017 4.436 4.470 -0.028 0.000 0.277 85 S C 1.536 176.187 174.600 0.085 0.000 1.346 85 S CA 0.199 58.430 58.200 0.053 0.000 1.034 85 S CB 1.072 64.288 63.200 0.027 0.000 0.879 85 S HN 0.404 nan 8.310 nan 0.000 0.528 86 S N 1.890 117.637 115.700 0.079 0.000 2.474 86 S HA -0.051 4.402 4.470 -0.028 0.000 0.235 86 S C 0.388 175.092 174.600 0.173 0.000 0.997 86 S CA 0.457 58.724 58.200 0.112 0.000 0.949 86 S CB -0.295 62.917 63.200 0.021 0.000 0.766 86 S HN 0.791 nan 8.310 nan 0.000 0.517 87 D N 2.006 122.465 120.400 0.097 0.000 2.313 87 D HA 0.193 4.816 4.640 -0.028 0.000 0.239 87 D C 0.959 177.245 176.300 -0.023 0.000 1.142 87 D CA -0.848 53.191 54.000 0.066 0.000 0.847 87 D CB 0.761 41.582 40.800 0.036 0.000 1.082 87 D HN 0.433 nan 8.370 nan 0.000 0.480 88 I N 1.002 121.506 120.570 -0.110 0.000 3.550 88 I HA -0.004 4.149 4.170 -0.028 0.000 0.295 88 I C 1.072 176.946 176.117 -0.404 0.000 1.291 88 I CA -0.165 60.983 61.300 -0.254 0.000 1.298 88 I CB -0.309 37.469 38.000 -0.369 0.000 1.026 88 I HN 0.095 nan 8.210 nan 0.000 0.491 89 T N 1.844 116.134 114.554 -0.440 0.000 2.635 89 T HA -0.217 4.116 4.350 -0.028 0.000 0.267 89 T C 2.177 176.739 174.700 -0.230 0.000 1.040 89 T CA 2.076 63.922 62.100 -0.423 0.000 1.156 89 T CB -0.298 68.475 68.868 -0.159 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.430 90 A N 1.156 123.890 122.820 -0.144 0.000 1.902 90 A HA -0.098 4.205 4.320 -0.028 0.000 0.217 90 A C 2.650 180.169 177.584 -0.107 0.000 1.181 90 A CA 2.004 53.984 52.037 -0.095 0.000 0.623 90 A CB -0.964 18.002 19.000 -0.058 0.000 0.818 90 A HN 0.428 nan 8.150 nan 0.000 0.443 91 S N -0.646 114.981 115.700 -0.122 0.000 2.382 91 S HA -0.122 4.331 4.470 -0.028 0.000 0.228 91 S C 1.902 176.398 174.600 -0.173 0.000 1.027 91 S CA 1.415 59.549 58.200 -0.110 0.000 0.991 91 S CB -0.377 62.761 63.200 -0.103 0.000 0.823 91 S HN 0.351 nan 8.310 nan 0.000 0.469 92 V N 2.685 122.442 119.914 -0.261 0.000 2.307 92 V HA -0.144 3.960 4.120 -0.028 0.000 0.245 92 V C 2.100 178.005 176.094 -0.316 0.000 1.045 92 V CA 1.537 63.632 62.300 -0.341 0.000 1.024 92 V CB -0.737 30.857 31.823 -0.381 0.000 0.651 92 V HN 0.417 nan 8.190 nan 0.000 0.449 93 N N -0.558 118.006 118.700 -0.226 0.000 2.166 93 N HA -0.180 4.543 4.740 -0.028 0.000 0.186 93 N C 1.828 177.252 175.510 -0.144 0.000 1.019 93 N CA 1.747 54.691 53.050 -0.177 0.000 0.856 93 N CB -0.842 37.584 38.487 -0.101 0.000 0.993 93 N HN 0.561 nan 8.380 nan 0.000 0.426 94 c N 0.791 119.323 118.600 -0.114 0.000 2.466 94 c HA 0.204 4.757 4.570 -0.028 0.000 0.278 94 c C 2.742 176.745 174.090 -0.145 0.000 1.288 94 c CA 0.857 57.137 56.329 -0.082 0.000 1.722 94 c CB -1.193 41.295 42.510 -0.037 0.000 2.017 94 c HN 0.461 nan 8.230 nan 0.000 0.488 95 A N 0.336 123.086 122.820 -0.116 0.000 1.940 95 A HA -0.195 4.108 4.320 -0.028 0.000 0.219 95 A C 2.197 179.752 177.584 -0.049 0.000 1.176 95 A CA 1.866 53.919 52.037 0.028 0.000 0.631 95 A CB -0.565 18.413 19.000 -0.037 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.601 119.626 120.400 -0.288 0.000 2.097 96 K HA -0.146 4.157 4.320 -0.028 0.000 0.205 96 K C 2.154 178.748 176.600 -0.009 0.000 1.050 96 K CA 1.581 57.641 56.287 -0.377 0.000 0.938 96 K CB -0.084 31.982 32.500 -0.724 0.000 0.718 96 K HN 0.414 nan 8.250 nan 0.000 0.442 97 K N 1.545 121.923 120.400 -0.037 0.000 2.057 97 K HA -0.058 4.245 4.320 -0.028 0.000 0.206 97 K C 1.744 178.345 176.600 0.001 0.000 1.050 97 K CA 1.062 57.378 56.287 0.048 0.000 0.935 97 K CB -0.103 32.449 32.500 0.086 0.000 0.715 97 K HN 0.024 nan 8.250 nan 0.000 0.439 98 I N 1.037 121.452 120.570 -0.259 0.000 2.179 98 I HA -0.177 3.976 4.170 -0.028 0.000 0.242 98 I C 0.646 176.685 176.117 -0.131 0.000 1.088 98 I CA 0.865 61.847 61.300 -0.530 0.000 1.357 98 I CB -0.175 37.244 38.000 -0.968 0.000 1.051 98 I HN 0.025 nan 8.210 nan 0.000 0.409 99 V N 0.102 120.072 119.914 0.094 0.000 2.149 99 V HA 0.357 4.460 4.120 -0.028 0.000 0.245 99 V C 0.029 176.274 176.094 0.252 0.000 1.349 99 V CA -0.351 62.084 62.300 0.226 0.000 1.289 99 V CB -1.319 30.782 31.823 0.465 0.000 1.401 99 V HN 0.331 nan 8.190 nan 0.000 0.501 100 S N 0.984 116.782 115.700 0.164 0.000 2.556 100 S HA 0.764 5.217 4.470 -0.028 0.000 0.271 100 S C -0.528 174.137 174.600 0.108 0.000 1.135 100 S CA -0.081 58.208 58.200 0.149 0.000 0.858 100 S CB 2.417 65.713 63.200 0.161 0.000 1.114 100 S HN 0.693 nan 8.310 nan 0.000 0.468 101 D N 1.233 121.682 120.400 0.082 0.000 4.089 101 D HA -0.139 4.484 4.640 -0.028 0.000 0.141 101 D C 1.114 177.446 176.300 0.054 0.000 0.858 101 D CA 2.133 56.170 54.000 0.061 0.000 1.094 101 D CB -1.604 39.233 40.800 0.062 0.000 0.550 101 D HN 1.038 nan 8.370 nan 0.000 0.562 102 G N -0.272 108.557 108.800 0.048 0.000 3.189 102 G HA2 0.150 4.093 3.960 -0.028 0.000 0.225 102 G HA3 0.150 4.093 3.960 -0.028 0.000 0.225 102 G C 0.111 175.036 174.900 0.042 0.000 1.159 102 G CA 0.065 45.189 45.100 0.041 0.000 0.763 102 G HN 0.248 nan 8.290 nan 0.000 0.549 103 N N 1.091 119.819 118.700 0.047 0.000 2.482 103 N HA 0.464 5.187 4.740 -0.028 0.000 0.242 103 N C 0.858 176.392 175.510 0.040 0.000 1.100 103 N CA 0.158 53.222 53.050 0.024 0.000 0.946 103 N CB 0.846 39.349 38.487 0.028 0.000 1.227 103 N HN 0.131 nan 8.380 nan 0.000 0.508 104 G N 1.252 110.078 108.800 0.045 0.000 2.543 104 G HA2 0.164 4.107 3.960 -0.028 0.000 0.267 104 G HA3 0.164 4.107 3.960 -0.028 0.000 0.267 104 G C 0.912 175.715 174.900 -0.161 0.000 1.406 104 G CA -0.441 44.705 45.100 0.077 0.000 1.048 104 G HN 0.535 nan 8.290 nan 0.000 0.548 105 M N 0.672 119.893 119.600 -0.631 0.000 2.700 105 M HA -0.028 4.435 4.480 -0.028 0.000 0.249 105 M C 1.705 177.818 176.300 -0.311 0.000 1.082 105 M CA 0.221 54.964 55.300 -0.928 0.000 1.077 105 M CB -0.232 30.801 32.600 -2.611 0.000 1.477 105 M HN 0.367 nan 8.290 nan 0.000 0.529 106 N N 1.095 119.778 118.700 -0.030 0.000 2.443 106 N HA -0.068 4.655 4.740 -0.028 0.000 0.184 106 N C 1.648 177.197 175.510 0.065 0.000 1.037 106 N CA 1.080 54.262 53.050 0.220 0.000 0.896 106 N CB -0.102 38.492 38.487 0.178 0.000 0.959 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N -0.021 122.731 122.820 -0.113 0.000 2.076 107 A HA -0.129 4.174 4.320 -0.028 0.000 0.220 107 A C 0.573 177.926 177.584 -0.385 0.000 1.160 107 A CA 0.665 52.506 52.037 -0.327 0.000 0.653 107 A CB -0.274 18.355 19.000 -0.620 0.000 0.801 107 A HN 0.292 nan 8.150 nan 0.000 0.455 108 W N 0.088 121.359 121.300 -0.047 0.000 2.288 108 W HA 0.397 5.042 4.660 -0.025 0.000 0.325 108 W C 0.584 177.161 176.519 0.097 0.000 1.019 108 W CA -0.940 56.411 57.345 0.010 0.000 1.403 108 W CB 1.055 30.507 29.460 -0.014 0.000 1.226 108 W HN -0.025 nan 8.180 nan 0.000 0.391 109 V N 3.644 123.676 119.914 0.197 0.000 2.332 109 V HA -0.340 3.763 4.120 -0.028 0.000 0.248 109 V C 2.320 178.491 176.094 0.127 0.000 1.055 109 V CA 2.707 65.090 62.300 0.138 0.000 1.038 109 V CB -0.941 30.922 31.823 0.068 0.000 0.651 109 V HN 0.666 nan 8.190 nan 0.000 0.450 110 A N -1.025 121.889 122.820 0.157 0.000 1.972 110 A HA -0.283 4.020 4.320 -0.028 0.000 0.219 110 A C 1.937 179.544 177.584 0.038 0.000 1.169 110 A CA 1.923 54.007 52.037 0.079 0.000 0.635 110 A CB -0.844 18.248 19.000 0.153 0.000 0.810 110 A HN 0.782 nan 8.150 nan 0.000 0.446 111 W N 0.592 121.890 121.300 -0.002 0.000 2.379 111 W HA -0.150 4.493 4.660 -0.029 0.000 0.307 111 W C 2.345 178.814 176.519 -0.084 0.000 1.200 111 W CA 1.837 59.132 57.345 -0.083 0.000 1.297 111 W CB -0.240 29.149 29.460 -0.119 0.000 1.140 111 W HN 0.282 nan 8.180 nan 0.000 0.507 112 R N 0.308 120.802 120.500 -0.009 0.000 2.091 112 R HA -0.202 4.121 4.340 -0.028 0.000 0.238 112 R C 1.812 177.897 176.300 -0.357 0.000 1.136 112 R CA 2.039 57.974 56.100 -0.275 0.000 0.959 112 R CB -0.605 29.728 30.300 0.054 0.000 0.856 112 R HN 0.186 nan 8.270 nan 0.000 0.437 113 N N -0.191 118.368 118.700 -0.234 0.000 2.333 113 N HA -0.047 4.676 4.740 -0.028 0.000 0.178 113 N C 1.215 176.521 175.510 -0.340 0.000 1.018 113 N CA 0.863 53.769 53.050 -0.240 0.000 0.882 113 N CB 0.135 38.523 38.487 -0.165 0.000 0.984 113 N HN 0.182 nan 8.380 nan 0.000 0.434 114 R N -0.914 119.313 120.500 -0.455 0.000 2.335 114 R HA 0.326 4.650 4.340 -0.028 0.000 0.210 114 R C 1.156 177.160 176.300 -0.493 0.000 0.892 114 R CA 0.104 55.826 56.100 -0.630 0.000 1.048 114 R CB -0.229 29.282 30.300 -1.315 0.000 1.067 114 R HN 0.236 nan 8.270 nan 0.000 0.524 115 c N 0.112 118.404 118.600 -0.514 0.000 2.683 115 c HA 0.250 4.803 4.570 -0.028 0.000 0.491 115 c C 1.122 174.870 174.090 -0.571 0.000 1.342 115 c CA -0.645 55.427 56.329 -0.428 0.000 2.476 115 c CB 0.363 42.630 42.510 -0.405 0.000 3.150 115 c HN 0.266 nan 8.230 nan 0.000 0.551 116 K N 1.441 121.175 120.400 -1.110 0.000 2.511 116 K HA 0.293 4.596 4.320 -0.028 0.000 0.280 116 K C 1.178 177.542 176.600 -0.393 0.000 1.008 116 K CA 1.356 57.061 56.287 -0.970 0.000 1.050 116 K CB -0.190 31.561 32.500 -1.248 0.000 0.889 116 K HN 0.687 nan 8.250 nan 0.000 0.484 117 G N 2.501 111.192 108.800 -0.181 0.000 2.184 117 G HA2 -0.319 3.624 3.960 -0.028 0.000 0.264 117 G HA3 -0.319 3.624 3.960 -0.028 0.000 0.264 117 G C 0.219 175.084 174.900 -0.058 0.000 0.975 117 G CA 0.824 45.872 45.100 -0.087 0.000 0.642 117 G HN 0.890 nan 8.290 nan 0.000 0.536 118 T N -2.371 112.150 114.554 -0.055 0.000 2.884 118 T HA 0.524 4.857 4.350 -0.028 0.000 0.277 118 T C 0.093 174.825 174.700 0.052 0.000 0.976 118 T CA 0.240 62.340 62.100 -0.001 0.000 0.956 118 T CB 1.803 70.684 68.868 0.022 0.000 1.113 118 T HN 0.128 nan 8.240 nan 0.000 0.554 119 D N 1.073 121.509 120.400 0.059 0.000 2.545 119 D HA 0.093 4.716 4.640 -0.028 0.000 0.227 119 D C 1.604 177.984 176.300 0.134 0.000 1.150 119 D CA -0.342 53.700 54.000 0.069 0.000 1.046 119 D CB -0.468 40.350 40.800 0.030 0.000 1.098 119 D HN 0.518 nan 8.370 nan 0.000 0.502 120 V N 1.265 121.296 119.914 0.195 0.000 2.720 120 V HA -0.272 3.831 4.120 -0.028 0.000 0.256 120 V C 1.747 178.032 176.094 0.318 0.000 1.082 120 V CA 1.351 63.854 62.300 0.338 0.000 1.101 120 V CB -0.866 31.134 31.823 0.295 0.000 0.693 120 V HN 0.396 nan 8.190 nan 0.000 0.479 121 Q N 1.115 121.028 119.800 0.187 0.000 2.291 121 Q HA -0.003 4.320 4.340 -0.028 0.000 0.206 121 Q C 2.447 178.510 176.000 0.104 0.000 0.976 121 Q CA 1.493 57.384 55.803 0.147 0.000 0.875 121 Q CB -0.484 28.312 28.738 0.097 0.000 0.927 121 Q HN 0.786 nan 8.270 nan 0.000 0.450 122 A N 0.333 123.177 122.820 0.040 0.000 2.024 122 A HA -0.179 4.124 4.320 -0.028 0.000 0.220 122 A C 1.319 178.807 177.584 -0.160 0.000 1.164 122 A CA 0.979 52.957 52.037 -0.098 0.000 0.643 122 A CB -0.874 18.002 19.000 -0.206 0.000 0.806 122 A HN 0.538 nan 8.150 nan 0.000 0.451 123 W N 0.129 121.481 121.300 0.085 0.000 2.525 123 W HA 0.024 4.668 4.660 -0.026 0.000 0.259 123 W C 1.736 178.297 176.519 0.070 0.000 1.253 123 W CA 1.045 58.449 57.345 0.098 0.000 1.262 123 W CB -0.155 29.383 29.460 0.130 0.000 1.122 123 W HN 0.532 nan 8.180 nan 0.000 0.607 124 I N -2.341 118.358 120.570 0.215 0.000 4.082 124 I HA 0.367 4.520 4.170 -0.028 0.000 0.337 124 I C 0.844 177.007 176.117 0.076 0.000 1.352 124 I CA -0.605 60.782 61.300 0.145 0.000 1.097 124 I CB -0.228 37.858 38.000 0.142 0.000 1.048 124 I HN -0.401 nan 8.210 nan 0.000 0.393 125 R N 2.307 122.833 120.500 0.044 0.000 2.522 125 R HA 0.350 4.673 4.340 -0.028 0.000 0.284 125 R C 1.281 177.586 176.300 0.008 0.000 1.032 125 R CA 1.609 57.717 56.100 0.013 0.000 1.049 125 R CB 0.314 30.602 30.300 -0.020 0.000 0.956 125 R HN 0.567 nan 8.270 nan 0.000 0.422 126 G N 2.147 110.954 108.800 0.011 0.000 2.159 126 G HA2 -0.298 3.646 3.960 -0.028 0.000 0.256 126 G HA3 -0.298 3.646 3.960 -0.028 0.000 0.256 126 G C -0.008 174.902 174.900 0.016 0.000 0.977 126 G CA 0.109 45.214 45.100 0.008 0.000 0.652 126 G HN 0.663 nan 8.290 nan 0.000 0.531 127 c N 0.252 118.866 118.600 0.024 0.000 2.405 127 c HA 0.663 5.216 4.570 -0.028 0.000 0.365 127 c C 1.197 175.301 174.090 0.022 0.000 1.233 127 c CA -0.778 55.566 56.329 0.026 0.000 2.230 127 c CB 1.188 43.720 42.510 0.037 0.000 2.443 127 c HN 0.532 nan 8.230 nan 0.000 0.556 128 R N 2.727 123.239 120.500 0.019 0.000 2.419 128 R HA 0.483 4.806 4.340 -0.028 0.000 0.305 128 R C -0.771 175.539 176.300 0.017 0.000 1.242 128 R CA 0.014 56.123 56.100 0.015 0.000 1.105 128 R CB -0.291 30.016 30.300 0.012 0.000 1.116 128 R HN 0.705 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502