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 3ajn_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 0.000 176.629 176.600 0.048 0.000 0.988 1 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 1 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 2 V N 5.459 125.385 119.914 0.020 0.000 2.334 2 V HA 0.378 4.495 4.120 -0.005 0.000 0.267 2 V C -0.142 176.000 176.094 0.079 0.000 1.040 2 V CA -0.446 61.926 62.300 0.120 0.000 0.866 2 V CB -0.055 31.837 31.823 0.114 0.000 1.019 2 V HN 0.534 nan 8.190 nan 0.000 0.468 3 F N 2.717 122.700 119.950 0.055 0.000 2.410 3 F HA 0.534 5.056 4.527 -0.008 0.000 0.334 3 F C 1.359 177.129 175.800 -0.049 0.000 1.134 3 F CA 0.532 58.505 58.000 -0.045 0.000 1.227 3 F CB 0.713 39.611 39.000 -0.169 0.000 1.194 3 F HN 0.547 nan 8.300 nan 0.000 0.571 4 G N 1.738 110.594 108.800 0.093 0.000 2.572 4 G HA2 0.186 4.144 3.960 -0.005 0.000 0.261 4 G HA3 0.186 4.144 3.960 -0.005 0.000 0.261 4 G C 0.817 175.625 174.900 -0.153 0.000 1.197 4 G CA -0.560 44.567 45.100 0.044 0.000 0.870 4 G HN 0.772 nan 8.290 nan 0.000 0.548 5 R N -0.233 120.200 120.500 -0.113 0.000 2.082 5 R HA -0.129 4.208 4.340 -0.005 0.000 0.234 5 R C 2.391 178.609 176.300 -0.136 0.000 1.136 5 R CA 2.184 58.157 56.100 -0.211 0.000 0.935 5 R CB -0.693 29.717 30.300 0.184 0.000 0.842 5 R HN 0.533 nan 8.270 nan 0.000 0.430 6 c N 0.619 119.207 118.600 -0.020 0.000 2.435 6 c HA -0.006 4.561 4.570 -0.005 0.000 0.279 6 c C 2.515 176.603 174.090 -0.004 0.000 1.321 6 c CA 0.565 56.894 56.329 -0.001 0.000 1.752 6 c CB -0.750 41.772 42.510 0.020 0.000 1.959 6 c HN 0.649 nan 8.230 nan 0.000 0.500 7 E N 0.653 120.864 120.200 0.018 0.000 2.077 7 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 7 E C 2.041 178.719 176.600 0.129 0.000 0.989 7 E CA 1.131 57.589 56.400 0.096 0.000 0.800 7 E CB -0.155 29.628 29.700 0.138 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.758 121.968 121.223 -0.022 0.000 2.056 8 L HA -0.023 4.314 4.340 -0.005 0.000 0.207 8 L C 2.262 178.983 176.870 -0.248 0.000 1.078 8 L CA 2.010 56.636 54.840 -0.358 0.000 0.749 8 L CB -0.684 40.967 42.059 -0.679 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.293 122.436 122.820 -0.152 0.000 1.908 9 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 9 A C 2.460 180.016 177.584 -0.047 0.000 1.181 9 A CA 2.050 54.045 52.037 -0.069 0.000 0.627 9 A CB -1.216 17.782 19.000 -0.004 0.000 0.818 9 A HN 0.576 nan 8.150 nan 0.000 0.445 10 A N -0.345 122.461 122.820 -0.024 0.000 1.902 10 A HA 0.184 4.501 4.320 -0.005 0.000 0.217 10 A C 2.505 180.084 177.584 -0.007 0.000 1.181 10 A CA 2.070 54.103 52.037 -0.006 0.000 0.623 10 A CB -0.980 18.029 19.000 0.014 0.000 0.818 10 A HN 1.077 nan 8.150 nan 0.000 0.443 11 A N -0.634 122.189 122.820 0.006 0.000 1.898 11 A HA -0.084 4.233 4.320 -0.005 0.000 0.216 11 A C 2.253 179.868 177.584 0.053 0.000 1.181 11 A CA 1.735 53.807 52.037 0.058 0.000 0.620 11 A CB -0.519 18.515 19.000 0.058 0.000 0.819 11 A HN 0.525 nan 8.150 nan 0.000 0.442 12 M N -0.808 118.737 119.600 -0.092 0.000 2.117 12 M HA -0.159 4.318 4.480 -0.005 0.000 0.262 12 M C 2.288 178.526 176.300 -0.104 0.000 1.065 12 M CA 2.074 57.286 55.300 -0.145 0.000 1.114 12 M CB -0.294 32.180 32.600 -0.210 0.000 1.361 12 M HN 0.490 nan 8.290 nan 0.000 0.408 13 K N 0.563 120.921 120.400 -0.069 0.000 2.057 13 K HA -0.237 4.080 4.320 -0.005 0.000 0.207 13 K C 2.030 178.585 176.600 -0.075 0.000 1.049 13 K CA 1.698 57.952 56.287 -0.055 0.000 0.931 13 K CB -0.095 32.388 32.500 -0.028 0.000 0.714 13 K HN 0.057 nan 8.250 nan 0.000 0.440 14 R N 0.262 120.706 120.500 -0.094 0.000 2.134 14 R HA -0.199 4.138 4.340 -0.005 0.000 0.248 14 R C 1.210 177.326 176.300 -0.307 0.000 1.143 14 R CA 2.348 58.325 56.100 -0.205 0.000 0.957 14 R CB -0.453 29.707 30.300 -0.232 0.000 0.867 14 R HN 0.443 nan 8.270 nan 0.000 0.441 15 H N -1.611 117.388 119.070 -0.118 0.000 2.524 15 H HA 0.296 4.849 4.556 -0.004 0.000 0.280 15 H C 0.756 175.978 175.328 -0.177 0.000 1.018 15 H CA 0.606 56.566 56.048 -0.146 0.000 1.165 15 H CB 0.784 30.438 29.762 -0.180 0.000 1.411 15 H HN 0.579 nan 8.280 nan 0.000 0.569 16 G N 0.496 109.249 108.800 -0.079 0.000 2.143 16 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.248 16 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.248 16 G C 0.961 175.798 174.900 -0.106 0.000 0.991 16 G CA 0.408 45.472 45.100 -0.060 0.000 0.689 16 G HN 0.462 nan 8.290 nan 0.000 0.522 17 L N 0.781 121.856 121.223 -0.247 0.000 2.240 17 L HA 0.108 4.445 4.340 -0.005 0.000 0.211 17 L C 1.312 178.058 176.870 -0.207 0.000 1.106 17 L CA 0.835 55.389 54.840 -0.476 0.000 0.793 17 L CB -0.255 41.261 42.059 -0.905 0.000 0.927 17 L HN 0.535 nan 8.230 nan 0.000 0.446 18 D N -0.030 120.339 120.400 -0.051 0.000 2.382 18 D HA -0.112 4.525 4.640 -0.005 0.000 0.259 18 D C 0.228 176.623 176.300 0.158 0.000 1.224 18 D CA 0.148 54.203 54.000 0.091 0.000 0.894 18 D CB 0.698 41.534 40.800 0.061 0.000 1.127 18 D HN -0.003 nan 8.370 nan 0.000 0.487 19 N N 0.685 119.541 118.700 0.260 0.000 2.800 19 N HA -0.253 4.484 4.740 -0.005 0.000 0.250 19 N C -1.047 174.599 175.510 0.226 0.000 1.078 19 N CA 0.266 53.446 53.050 0.217 0.000 0.804 19 N CB -2.054 36.498 38.487 0.108 0.000 1.135 19 N HN 0.650 nan 8.380 nan 0.000 0.565 20 Y N 1.789 122.213 120.300 0.206 0.000 2.526 20 Y HA 0.186 4.735 4.550 -0.002 0.000 0.330 20 Y C 1.269 177.356 175.900 0.312 0.000 1.156 20 Y CA 0.358 58.559 58.100 0.168 0.000 1.419 20 Y CB 0.491 38.962 38.460 0.018 0.000 1.250 20 Y HN 0.119 nan 8.280 nan 0.000 0.540 21 R N 3.865 124.172 120.500 -0.321 0.000 3.741 21 R HA -0.221 4.116 4.340 -0.005 0.000 0.292 21 R C 1.013 177.327 176.300 0.022 0.000 1.176 21 R CA 1.031 57.105 56.100 -0.043 0.000 0.794 21 R CB -2.139 28.292 30.300 0.218 0.000 1.213 21 R HN 1.415 nan 8.270 nan 0.000 0.494 22 G N -1.410 107.371 108.800 -0.033 0.000 2.162 22 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.260 22 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.260 22 G C -0.177 174.595 174.900 -0.214 0.000 0.976 22 G CA 0.623 45.641 45.100 -0.138 0.000 0.655 22 G HN 0.412 nan 8.290 nan 0.000 0.533 23 Y N 2.405 122.767 120.300 0.103 0.000 2.477 23 Y HA 0.499 5.047 4.550 -0.004 0.000 0.349 23 Y C 1.322 177.334 175.900 0.186 0.000 0.977 23 Y CA -0.230 57.896 58.100 0.043 0.000 1.214 23 Y CB 0.874 39.204 38.460 -0.216 0.000 1.124 23 Y HN 0.383 nan 8.280 nan 0.000 0.521 24 S N 2.390 118.217 115.700 0.212 0.000 2.569 24 S HA -0.055 4.413 4.470 -0.005 0.000 0.274 24 S C 1.218 176.001 174.600 0.305 0.000 1.353 24 S CA -0.727 57.604 58.200 0.219 0.000 1.023 24 S CB 0.710 63.998 63.200 0.146 0.000 0.876 24 S HN 0.763 nan 8.310 nan 0.000 0.540 25 L N 2.770 124.162 121.223 0.281 0.000 2.043 25 L HA 0.062 4.399 4.340 -0.005 0.000 0.212 25 L C 2.419 179.442 176.870 0.256 0.000 1.075 25 L CA 2.496 57.515 54.840 0.299 0.000 0.752 25 L CB -1.534 40.627 42.059 0.170 0.000 0.891 25 L HN 0.998 nan 8.230 nan 0.000 0.432 26 G N -0.919 108.009 108.800 0.214 0.000 2.432 26 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.219 26 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.219 26 G C 1.480 176.456 174.900 0.126 0.000 1.135 26 G CA 0.768 46.007 45.100 0.230 0.000 0.767 26 G HN 0.491 nan 8.290 nan 0.000 0.550 27 N N 0.245 119.003 118.700 0.098 0.000 2.104 27 N HA -0.126 4.611 4.740 -0.005 0.000 0.190 27 N C 1.975 177.343 175.510 -0.237 0.000 1.024 27 N CA 1.301 54.350 53.050 -0.001 0.000 0.853 27 N CB -0.285 38.154 38.487 -0.080 0.000 1.008 27 N HN 0.596 nan 8.380 nan 0.000 0.424 28 W N 1.114 122.338 121.300 -0.127 0.000 2.409 28 W HA -0.022 4.636 4.660 -0.002 0.000 0.299 28 W C 2.380 178.741 176.519 -0.264 0.000 1.203 28 W CA 0.050 57.232 57.345 -0.271 0.000 1.298 28 W CB -0.731 28.581 29.460 -0.248 0.000 1.127 28 W HN -0.195 nan 8.180 nan 0.000 0.528 29 V N -0.313 119.610 119.914 0.013 0.000 2.307 29 V HA -0.342 3.775 4.120 -0.005 0.000 0.245 29 V C 2.222 178.082 176.094 -0.390 0.000 1.045 29 V CA 1.740 64.004 62.300 -0.060 0.000 1.024 29 V CB -1.316 30.550 31.823 0.072 0.000 0.651 29 V HN 0.429 nan 8.190 nan 0.000 0.449 30 c N 0.522 118.631 118.600 -0.819 0.000 2.413 30 c HA -0.182 4.386 4.570 -0.005 0.000 0.276 30 c C 3.105 176.767 174.090 -0.714 0.000 1.236 30 c CA 1.104 56.573 56.329 -1.435 0.000 1.735 30 c CB -1.243 40.647 42.510 -1.032 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.280 122.905 122.820 -0.324 0.000 1.877 31 A HA 0.076 4.394 4.320 -0.005 0.000 0.216 31 A C 2.490 179.949 177.584 -0.208 0.000 1.186 31 A CA 2.384 54.311 52.037 -0.183 0.000 0.620 31 A CB -1.234 17.565 19.000 -0.334 0.000 0.822 31 A HN 0.893 nan 8.150 nan 0.000 0.443 32 A N -0.248 122.455 122.820 -0.195 0.000 1.933 32 A HA -0.157 4.160 4.320 -0.005 0.000 0.218 32 A C 2.062 179.547 177.584 -0.165 0.000 1.175 32 A CA 2.389 54.385 52.037 -0.069 0.000 0.628 32 A CB -0.414 18.629 19.000 0.072 0.000 0.814 32 A HN 0.472 nan 8.150 nan 0.000 0.444 33 K N -0.573 119.526 120.400 -0.501 0.000 2.032 33 K HA -0.116 4.202 4.320 -0.005 0.000 0.209 33 K C 1.361 177.593 176.600 -0.613 0.000 1.048 33 K CA 1.892 57.546 56.287 -1.056 0.000 0.927 33 K CB -0.613 31.031 32.500 -1.427 0.000 0.712 33 K HN 0.369 nan 8.250 nan 0.000 0.441 34 F N 1.301 121.091 119.950 -0.268 0.000 2.293 34 F HA 0.062 4.587 4.527 -0.005 0.000 0.297 34 F C 2.181 177.936 175.800 -0.075 0.000 1.089 34 F CA 0.756 58.673 58.000 -0.138 0.000 1.377 34 F CB -0.343 38.595 39.000 -0.104 0.000 1.051 34 F HN 0.079 nan 8.300 nan 0.000 0.511 35 E N -0.063 120.190 120.200 0.087 0.000 2.046 35 E HA -0.111 4.236 4.350 -0.005 0.000 0.190 35 E C 2.014 178.653 176.600 0.066 0.000 0.982 35 E CA 1.839 58.299 56.400 0.100 0.000 0.800 35 E CB -0.398 29.369 29.700 0.111 0.000 0.756 35 E HN 0.424 nan 8.360 nan 0.000 0.449 36 S N -1.035 114.678 115.700 0.021 0.000 2.787 36 S HA 0.105 4.573 4.470 -0.005 0.000 0.255 36 S C 0.480 175.086 174.600 0.010 0.000 1.051 36 S CA 0.241 58.464 58.200 0.039 0.000 1.124 36 S CB 0.263 63.509 63.200 0.076 0.000 1.104 36 S HN 0.101 nan 8.310 nan 0.000 0.623 37 N N 1.110 119.751 118.700 -0.099 0.000 2.714 37 N HA -0.225 4.512 4.740 -0.005 0.000 0.250 37 N C -0.437 175.042 175.510 -0.051 0.000 1.117 37 N CA 0.943 53.884 53.050 -0.182 0.000 0.719 37 N CB -2.288 36.167 38.487 -0.053 0.000 1.081 37 N HN 0.564 nan 8.380 nan 0.000 0.557 38 F N -3.841 116.120 119.950 0.017 0.000 2.953 38 F HA -0.261 4.263 4.527 -0.006 0.000 0.292 38 F C 0.723 176.605 175.800 0.136 0.000 0.747 38 F CA 0.695 58.730 58.000 0.058 0.000 1.222 38 F CB -2.131 36.930 39.000 0.101 0.000 1.457 38 F HN 0.405 nan 8.300 nan 0.000 0.383 39 N N 0.904 119.754 118.700 0.250 0.000 2.457 39 N HA 0.279 5.017 4.740 -0.005 0.000 0.250 39 N C 1.212 176.828 175.510 0.177 0.000 0.982 39 N CA 0.611 53.780 53.050 0.197 0.000 0.941 39 N CB 1.252 39.816 38.487 0.127 0.000 1.120 39 N HN 0.216 nan 8.380 nan 0.000 0.505 40 T N 0.849 115.526 114.554 0.205 0.000 2.881 40 T HA -0.148 4.199 4.350 -0.005 0.000 0.270 40 T C 1.002 175.780 174.700 0.131 0.000 1.068 40 T CA 1.256 63.459 62.100 0.170 0.000 1.131 40 T CB -0.073 68.911 68.868 0.193 0.000 0.871 40 T HN 0.579 nan 8.240 nan 0.000 0.479 41 Q N 0.857 120.725 119.800 0.114 0.000 2.403 41 Q HA 0.458 4.795 4.340 -0.005 0.000 0.203 41 Q C 0.827 176.880 176.000 0.088 0.000 0.932 41 Q CA -0.167 55.695 55.803 0.099 0.000 0.945 41 Q CB 0.098 28.883 28.738 0.078 0.000 1.045 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.832 124.703 122.820 0.085 0.000 2.511 42 A HA 0.253 4.570 4.320 -0.005 0.000 0.242 42 A C 0.433 178.032 177.584 0.026 0.000 1.069 42 A CA 0.317 52.387 52.037 0.055 0.000 0.763 42 A CB 0.124 19.160 19.000 0.060 0.000 1.001 42 A HN 0.233 nan 8.150 nan 0.000 0.498 43 T N 0.428 114.963 114.554 -0.031 0.000 2.909 43 T HA 0.706 5.054 4.350 -0.005 0.000 0.299 43 T C -0.964 173.660 174.700 -0.127 0.000 1.073 43 T CA -1.070 60.938 62.100 -0.154 0.000 0.999 43 T CB 1.565 70.318 68.868 -0.191 0.000 1.098 43 T HN 0.577 nan 8.240 nan 0.000 0.477 44 N N 1.029 119.624 118.700 -0.176 0.000 2.425 44 N HA 0.355 5.092 4.740 -0.005 0.000 0.289 44 N C -1.265 174.175 175.510 -0.118 0.000 1.074 44 N CA -0.742 52.248 53.050 -0.100 0.000 0.905 44 N CB 2.853 41.315 38.487 -0.043 0.000 1.586 44 N HN 0.620 nan 8.380 nan 0.000 0.490 45 R N 1.580 122.031 120.500 -0.081 0.000 2.490 45 R HA 0.313 4.651 4.340 -0.005 0.000 0.280 45 R C -0.466 175.815 176.300 -0.032 0.000 1.077 45 R CA 0.007 56.070 56.100 -0.061 0.000 1.065 45 R CB 0.188 30.463 30.300 -0.041 0.000 1.003 45 R HN 0.473 nan 8.270 nan 0.000 0.470 46 N N 0.878 119.566 118.700 -0.021 0.000 2.404 46 N HA 0.121 4.858 4.740 -0.005 0.000 0.297 46 N C 0.404 175.912 175.510 -0.005 0.000 1.163 46 N CA 0.088 53.135 53.050 -0.005 0.000 0.864 46 N CB 1.693 40.184 38.487 0.007 0.000 1.247 46 N HN 0.763 nan 8.380 nan 0.000 0.510 47 T N -2.183 112.371 114.554 -0.000 0.000 2.778 47 T HA -0.237 4.111 4.350 -0.005 0.000 0.269 47 T C 0.969 175.666 174.700 -0.005 0.000 1.050 47 T CA 1.620 63.719 62.100 -0.002 0.000 1.137 47 T CB -0.323 68.546 68.868 0.002 0.000 0.860 47 T HN 0.631 nan 8.240 nan 0.000 0.468 48 D N 1.252 121.650 120.400 -0.005 0.000 2.371 48 D HA 0.181 4.818 4.640 -0.005 0.000 0.221 48 D C 1.746 178.032 176.300 -0.023 0.000 0.986 48 D CA 0.833 54.825 54.000 -0.014 0.000 0.899 48 D CB -0.879 39.913 40.800 -0.014 0.000 0.902 48 D HN 0.705 nan 8.370 nan 0.000 0.530 49 G N -0.102 108.688 108.800 -0.016 0.000 2.195 49 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.246 49 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.246 49 G C 0.485 175.378 174.900 -0.011 0.000 0.984 49 G CA 0.468 45.558 45.100 -0.016 0.000 0.633 49 G HN 0.854 nan 8.290 nan 0.000 0.525 50 S N -0.302 115.390 115.700 -0.013 0.000 2.608 50 S HA 0.701 5.168 4.470 -0.005 0.000 0.261 50 S C 0.079 174.687 174.600 0.014 0.000 1.314 50 S CA 0.849 59.055 58.200 0.009 0.000 0.992 50 S CB 1.813 65.016 63.200 0.005 0.000 0.935 50 S HN 0.760 nan 8.310 nan 0.000 0.564 51 T N 1.188 115.770 114.554 0.046 0.000 2.900 51 T HA 0.478 4.825 4.350 -0.005 0.000 0.295 51 T C -1.557 173.083 174.700 -0.099 0.000 1.044 51 T CA -0.716 61.319 62.100 -0.108 0.000 0.995 51 T CB 1.456 70.166 68.868 -0.263 0.000 1.072 51 T HN 0.621 nan 8.240 nan 0.000 0.473 52 D N 1.322 121.604 120.400 -0.197 0.000 2.168 52 D HA 0.434 5.071 4.640 -0.005 0.000 0.246 52 D C -0.986 175.168 176.300 -0.244 0.000 1.050 52 D CA -0.023 53.946 54.000 -0.051 0.000 0.857 52 D CB 1.211 42.027 40.800 0.027 0.000 1.169 52 D HN 0.422 nan 8.370 nan 0.000 0.453 53 Y N 0.203 120.564 120.300 0.102 0.000 2.391 53 Y HA 0.507 5.062 4.550 0.009 0.000 0.341 53 Y C 1.056 177.011 175.900 0.091 0.000 0.965 53 Y CA -0.369 57.783 58.100 0.086 0.000 1.067 53 Y CB 2.184 40.691 38.460 0.078 0.000 1.199 53 Y HN 0.644 nan 8.280 nan 0.000 0.450 54 G N 1.835 110.763 108.800 0.214 0.000 2.681 54 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.220 54 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.220 54 G C 0.512 175.487 174.900 0.125 0.000 1.353 54 G CA -0.101 45.096 45.100 0.161 0.000 0.872 54 G HN 0.817 nan 8.290 nan 0.000 0.557 55 I N -0.215 120.409 120.570 0.091 0.000 2.454 55 I HA 0.038 4.205 4.170 -0.005 0.000 0.254 55 I C 1.997 178.144 176.117 0.051 0.000 1.156 55 I CA 1.438 62.777 61.300 0.064 0.000 1.433 55 I CB -0.111 37.886 38.000 -0.005 0.000 1.082 55 I HN 0.364 nan 8.210 nan 0.000 0.432 56 L N 0.223 121.492 121.223 0.077 0.000 2.857 56 L HA 0.202 4.539 4.340 -0.005 0.000 0.249 56 L C 0.025 177.094 176.870 0.331 0.000 1.172 56 L CA -0.155 54.758 54.840 0.122 0.000 0.980 56 L CB 0.259 42.353 42.059 0.059 0.000 1.299 56 L HN 0.165 nan 8.230 nan 0.000 0.535 57 Q N 1.036 120.981 119.800 0.240 0.000 2.453 57 Q HA -0.177 4.160 4.340 -0.005 0.000 0.330 57 Q C -0.211 175.953 176.000 0.274 0.000 1.417 57 Q CA 0.960 56.904 55.803 0.234 0.000 0.902 57 Q CB -1.652 27.210 28.738 0.206 0.000 1.154 57 Q HN 0.499 nan 8.270 nan 0.000 0.395 58 I N 0.986 121.727 120.570 0.283 0.000 2.474 58 I HA 0.065 4.232 4.170 -0.005 0.000 0.287 58 I C 0.989 177.310 176.117 0.340 0.000 1.048 58 I CA -0.178 61.276 61.300 0.258 0.000 1.383 58 I CB 0.708 38.834 38.000 0.209 0.000 1.412 58 I HN 0.145 nan 8.210 nan 0.000 0.531 59 N N 2.666 121.593 118.700 0.378 0.000 2.498 59 N HA 0.095 4.832 4.740 -0.005 0.000 0.287 59 N C 0.909 176.630 175.510 0.352 0.000 1.097 59 N CA -0.305 52.956 53.050 0.353 0.000 0.973 59 N CB 1.198 39.869 38.487 0.307 0.000 1.153 59 N HN 0.566 nan 8.380 nan 0.000 0.472 60 S N 2.588 118.452 115.700 0.274 0.000 2.522 60 S HA -0.077 4.391 4.470 -0.005 0.000 0.227 60 S C 1.742 176.327 174.600 -0.026 0.000 0.986 60 S CA 0.295 58.589 58.200 0.157 0.000 0.929 60 S CB -0.147 63.186 63.200 0.222 0.000 0.769 60 S HN 0.692 nan 8.310 nan 0.000 0.529 61 R N -0.252 120.190 120.500 -0.097 0.000 2.115 61 R HA 0.003 4.341 4.340 -0.005 0.000 0.230 61 R C 1.205 177.042 176.300 -0.771 0.000 1.111 61 R CA 1.707 57.557 56.100 -0.418 0.000 0.976 61 R CB -0.115 29.904 30.300 -0.468 0.000 0.870 61 R HN 0.623 nan 8.270 nan 0.000 0.445 62 W N -2.750 118.338 121.300 -0.355 0.000 3.063 62 W HA 0.233 4.889 4.660 -0.007 0.000 0.246 62 W C 1.182 177.287 176.519 -0.690 0.000 1.145 62 W CA -0.686 56.212 57.345 -0.745 0.000 1.510 62 W CB -0.061 28.570 29.460 -1.381 0.000 0.904 62 W HN -0.000 nan 8.180 nan 0.000 0.679 63 W N -0.286 121.125 121.300 0.184 0.000 2.842 63 W HA 0.243 4.896 4.660 -0.012 0.000 0.267 63 W C 0.732 177.282 176.519 0.050 0.000 1.219 63 W CA 0.059 57.475 57.345 0.118 0.000 1.458 63 W CB -0.021 29.499 29.460 0.100 0.000 1.006 63 W HN -0.318 nan 8.180 nan 0.000 0.603 64 c N -0.724 117.988 118.600 0.187 0.000 3.171 64 c HA 0.663 5.230 4.570 -0.005 0.000 0.308 64 c C -0.611 173.469 174.090 -0.017 0.000 1.334 64 c CA -1.340 55.026 56.329 0.063 0.000 1.473 64 c CB 0.953 43.465 42.510 0.004 0.000 1.866 64 c HN 0.156 nan 8.230 nan 0.000 0.465 65 N N 0.823 119.490 118.700 -0.055 0.000 2.419 65 N HA 0.475 5.213 4.740 -0.005 0.000 0.277 65 N C 0.058 175.505 175.510 -0.105 0.000 1.006 65 N CA -0.057 52.953 53.050 -0.066 0.000 0.923 65 N CB 1.035 39.492 38.487 -0.050 0.000 1.140 65 N HN 0.861 nan 8.380 nan 0.000 0.488 66 D N 2.065 122.421 120.400 -0.074 0.000 2.469 66 D HA 0.196 4.834 4.640 -0.005 0.000 0.213 66 D C 1.124 177.418 176.300 -0.010 0.000 1.135 66 D CA 0.190 54.158 54.000 -0.053 0.000 0.834 66 D CB -0.344 40.468 40.800 0.021 0.000 1.009 66 D HN 0.688 nan 8.370 nan 0.000 0.507 67 G N 2.032 110.820 108.800 -0.021 0.000 2.189 67 G HA2 -0.404 3.554 3.960 -0.005 0.000 0.267 67 G HA3 -0.404 3.554 3.960 -0.005 0.000 0.267 67 G C 0.897 175.792 174.900 -0.009 0.000 0.975 67 G CA 0.633 45.724 45.100 -0.016 0.000 0.644 67 G HN 0.657 nan 8.290 nan 0.000 0.537 68 R N -0.985 119.516 120.500 0.003 0.000 2.642 68 R HA 0.495 4.832 4.340 -0.005 0.000 0.435 68 R C -0.358 175.941 176.300 -0.002 0.000 1.046 68 R CA 0.222 56.326 56.100 0.006 0.000 1.103 68 R CB 0.023 30.338 30.300 0.026 0.000 1.425 68 R HN 0.135 nan 8.270 nan 0.000 0.586 69 T N 2.314 116.853 114.554 -0.025 0.000 3.141 69 T HA 0.334 4.681 4.350 -0.005 0.000 0.377 69 T C -2.694 171.953 174.700 -0.088 0.000 1.258 69 T CA -1.545 60.524 62.100 -0.052 0.000 1.263 69 T CB 1.591 70.427 68.868 -0.053 0.000 1.066 69 T HN -0.009 nan 8.240 nan 0.000 0.546 70 P HA 0.216 nan 4.420 nan 0.000 0.265 70 P C 1.228 178.451 177.300 -0.129 0.000 1.187 70 P CA 1.072 64.119 63.100 -0.089 0.000 0.766 70 P CB 0.354 32.012 31.700 -0.070 0.000 0.820 71 G N 1.450 110.173 108.800 -0.129 0.000 2.212 71 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.266 71 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.266 71 G C 0.499 175.253 174.900 -0.243 0.000 0.978 71 G CA 0.480 45.485 45.100 -0.158 0.000 0.632 71 G HN 0.840 nan 8.290 nan 0.000 0.537 72 S N 0.063 115.607 115.700 -0.259 0.000 2.624 72 S HA 0.790 5.257 4.470 -0.005 0.000 0.263 72 S C 0.668 175.072 174.600 -0.327 0.000 1.287 72 S CA -0.213 57.757 58.200 -0.383 0.000 0.990 72 S CB 1.656 64.671 63.200 -0.308 0.000 0.950 72 S HN 0.541 nan 8.310 nan 0.000 0.561 73 R N 0.413 120.681 120.500 -0.386 0.000 3.006 73 R HA 0.488 4.826 4.340 -0.005 0.000 0.235 73 R C -0.762 175.459 176.300 -0.131 0.000 1.362 73 R CA -0.838 55.143 56.100 -0.198 0.000 1.067 73 R CB 0.116 30.352 30.300 -0.107 0.000 1.396 73 R HN 0.789 nan 8.270 nan 0.000 0.504 74 N N 0.822 119.490 118.700 -0.053 0.000 2.687 74 N HA 0.175 4.912 4.740 -0.005 0.000 0.275 74 N C 0.153 175.694 175.510 0.052 0.000 1.789 74 N CA 0.007 53.059 53.050 0.004 0.000 0.806 74 N CB 0.067 38.550 38.487 -0.006 0.000 1.256 74 N HN 0.506 nan 8.380 nan 0.000 0.500 75 L N -0.689 120.581 121.223 0.078 0.000 2.291 75 L HA 0.007 4.345 4.340 -0.005 0.000 0.214 75 L C 1.381 178.390 176.870 0.232 0.000 1.120 75 L CA 0.737 55.660 54.840 0.139 0.000 0.799 75 L CB -0.077 42.025 42.059 0.072 0.000 0.925 75 L HN 0.439 nan 8.230 nan 0.000 0.446 76 c N -0.086 118.678 118.600 0.274 0.000 2.618 76 c HA 0.105 4.672 4.570 -0.005 0.000 0.264 76 c C 1.015 175.166 174.090 0.100 0.000 1.334 76 c CA -0.551 55.892 56.329 0.191 0.000 1.731 76 c CB -1.415 41.208 42.510 0.188 0.000 1.852 76 c HN 0.606 nan 8.230 nan 0.000 0.566 77 N N 1.499 120.248 118.700 0.082 0.000 2.738 77 N HA -0.178 4.560 4.740 -0.005 0.000 0.249 77 N C -0.596 174.929 175.510 0.025 0.000 1.047 77 N CA 1.453 54.529 53.050 0.043 0.000 0.707 77 N CB -1.341 37.169 38.487 0.038 0.000 0.937 77 N HN 0.755 nan 8.380 nan 0.000 0.545 78 I N -4.126 116.455 120.570 0.020 0.000 2.894 78 I HA 0.643 4.810 4.170 -0.005 0.000 0.302 78 I C -2.740 173.358 176.117 -0.031 0.000 1.188 78 I CA -2.313 58.984 61.300 -0.004 0.000 1.014 78 I CB 2.816 40.815 38.000 -0.002 0.000 1.242 78 I HN -0.294 nan 8.210 nan 0.000 0.430 79 P HA 0.139 nan 4.420 nan 0.000 0.271 79 P C 0.466 177.675 177.300 -0.152 0.000 1.216 79 P CA -0.182 62.864 63.100 -0.089 0.000 0.776 79 P CB 1.168 32.826 31.700 -0.069 0.000 0.881 80 c N 1.426 119.854 118.600 -0.286 0.000 2.419 80 c HA -0.122 4.445 4.570 -0.005 0.000 0.281 80 c C 2.937 176.765 174.090 -0.437 0.000 1.336 80 c CA 1.653 57.650 56.329 -0.553 0.000 1.770 80 c CB -1.901 39.822 42.510 -1.311 0.000 1.929 80 c HN 0.715 nan 8.230 nan 0.000 0.509 81 S N 2.078 117.626 115.700 -0.253 0.000 2.400 81 S HA -0.150 4.317 4.470 -0.005 0.000 0.232 81 S C 1.944 176.520 174.600 -0.041 0.000 1.025 81 S CA 1.379 59.526 58.200 -0.088 0.000 0.993 81 S CB -0.537 62.638 63.200 -0.042 0.000 0.808 81 S HN 0.653 nan 8.310 nan 0.000 0.478 82 A N 1.793 124.579 122.820 -0.057 0.000 2.024 82 A HA 0.144 4.462 4.320 -0.005 0.000 0.220 82 A C 2.138 179.715 177.584 -0.011 0.000 1.164 82 A CA 1.248 53.269 52.037 -0.028 0.000 0.643 82 A CB -0.786 18.195 19.000 -0.031 0.000 0.806 82 A HN 0.603 nan 8.150 nan 0.000 0.451 83 L N -0.839 120.380 121.223 -0.008 0.000 2.610 83 L HA 0.070 4.407 4.340 -0.005 0.000 0.232 83 L C 1.400 178.320 176.870 0.082 0.000 1.149 83 L CA 0.162 55.025 54.840 0.039 0.000 0.872 83 L CB -0.169 41.935 42.059 0.075 0.000 0.992 83 L HN 0.353 nan 8.230 nan 0.000 0.447 84 L N -1.165 120.107 121.223 0.081 0.000 2.640 84 L HA 0.145 4.482 4.340 -0.005 0.000 0.230 84 L C 1.262 178.180 176.870 0.079 0.000 1.123 84 L CA -0.254 54.648 54.840 0.103 0.000 0.900 84 L CB -0.026 42.107 42.059 0.122 0.000 1.146 84 L HN 0.208 nan 8.230 nan 0.000 0.484 85 S N -0.462 115.271 115.700 0.056 0.000 2.573 85 S HA 0.004 4.471 4.470 -0.005 0.000 0.277 85 S C 1.428 176.072 174.600 0.072 0.000 1.346 85 S CA -0.037 58.192 58.200 0.047 0.000 1.034 85 S CB 1.268 64.484 63.200 0.025 0.000 0.879 85 S HN 0.327 nan 8.310 nan 0.000 0.528 86 S N -0.365 115.372 115.700 0.062 0.000 2.447 86 S HA -0.086 4.382 4.470 -0.005 0.000 0.233 86 S C 0.463 175.139 174.600 0.127 0.000 1.006 86 S CA 0.626 58.872 58.200 0.078 0.000 0.957 86 S CB -0.521 62.683 63.200 0.007 0.000 0.773 86 S HN 0.852 nan 8.310 nan 0.000 0.507 87 D N 1.874 122.322 120.400 0.081 0.000 2.277 87 D HA 0.171 4.809 4.640 -0.005 0.000 0.249 87 D C 1.045 177.344 176.300 -0.001 0.000 1.134 87 D CA -0.554 53.488 54.000 0.069 0.000 0.863 87 D CB 1.039 41.862 40.800 0.038 0.000 1.143 87 D HN 0.454 nan 8.370 nan 0.000 0.458 88 I N 0.981 121.504 120.570 -0.078 0.000 3.684 88 I HA -0.005 4.163 4.170 -0.005 0.000 0.304 88 I C 1.243 177.131 176.117 -0.382 0.000 1.278 88 I CA -0.241 60.928 61.300 -0.218 0.000 1.272 88 I CB -0.108 37.710 38.000 -0.304 0.000 1.029 88 I HN 0.106 nan 8.210 nan 0.000 0.458 89 T N 2.020 116.318 114.554 -0.427 0.000 2.624 89 T HA -0.252 4.096 4.350 -0.005 0.000 0.268 89 T C 2.141 176.702 174.700 -0.232 0.000 1.041 89 T CA 2.277 64.130 62.100 -0.411 0.000 1.159 89 T CB -0.314 68.458 68.868 -0.160 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.434 90 A N 1.022 123.756 122.820 -0.142 0.000 1.902 90 A HA -0.074 4.243 4.320 -0.005 0.000 0.217 90 A C 2.642 180.164 177.584 -0.103 0.000 1.181 90 A CA 1.946 53.927 52.037 -0.093 0.000 0.623 90 A CB -0.856 18.113 19.000 -0.052 0.000 0.818 90 A HN 0.436 nan 8.150 nan 0.000 0.443 91 S N -0.503 115.129 115.700 -0.114 0.000 2.368 91 S HA -0.122 4.345 4.470 -0.005 0.000 0.225 91 S C 1.907 176.403 174.600 -0.173 0.000 1.030 91 S CA 1.417 59.556 58.200 -0.100 0.000 0.999 91 S CB -0.400 62.749 63.200 -0.085 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.864 122.618 119.914 -0.268 0.000 2.295 92 V HA -0.165 3.953 4.120 -0.005 0.000 0.246 92 V C 2.101 178.001 176.094 -0.325 0.000 1.049 92 V CA 1.583 63.668 62.300 -0.358 0.000 1.024 92 V CB -0.789 30.791 31.823 -0.404 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.594 117.965 118.700 -0.235 0.000 2.166 93 N HA -0.177 4.560 4.740 -0.005 0.000 0.186 93 N C 1.824 177.236 175.510 -0.163 0.000 1.019 93 N CA 1.741 54.677 53.050 -0.190 0.000 0.856 93 N CB -0.862 37.557 38.487 -0.113 0.000 0.993 93 N HN 0.555 nan 8.380 nan 0.000 0.426 94 c N 0.777 119.300 118.600 -0.128 0.000 2.457 94 c HA 0.197 4.765 4.570 -0.005 0.000 0.278 94 c C 2.731 176.710 174.090 -0.183 0.000 1.309 94 c CA 0.842 57.107 56.329 -0.108 0.000 1.735 94 c CB -1.207 41.279 42.510 -0.040 0.000 1.992 94 c HN 0.464 nan 8.230 nan 0.000 0.493 95 A N 0.400 123.138 122.820 -0.136 0.000 1.940 95 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 95 A C 2.180 179.722 177.584 -0.071 0.000 1.176 95 A CA 1.841 53.880 52.037 0.005 0.000 0.631 95 A CB -0.575 18.402 19.000 -0.039 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.125 120.094 120.400 -0.301 0.000 2.063 96 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 96 K C 2.040 178.611 176.600 -0.048 0.000 1.048 96 K CA 1.729 57.796 56.287 -0.367 0.000 0.928 96 K CB -0.168 31.907 32.500 -0.709 0.000 0.713 96 K HN 0.479 nan 8.250 nan 0.000 0.442 97 K N 0.667 121.004 120.400 -0.105 0.000 2.057 97 K HA -0.081 4.237 4.320 -0.005 0.000 0.206 97 K C 2.136 178.605 176.600 -0.217 0.000 1.050 97 K CA 1.225 57.469 56.287 -0.070 0.000 0.935 97 K CB -0.164 32.322 32.500 -0.022 0.000 0.715 97 K HN 0.093 nan 8.250 nan 0.000 0.439 98 I N 0.630 120.880 120.570 -0.534 0.000 2.163 98 I HA -0.260 3.907 4.170 -0.005 0.000 0.243 98 I C 2.332 178.277 176.117 -0.285 0.000 1.085 98 I CA 1.018 61.834 61.300 -0.807 0.000 1.347 98 I CB -0.268 37.072 38.000 -1.101 0.000 1.044 98 I HN -0.016 nan 8.210 nan 0.000 0.408 99 V N -0.138 119.788 119.914 0.021 0.000 2.913 99 V HA -0.160 3.958 4.120 -0.005 0.000 0.260 99 V C 2.019 178.198 176.094 0.142 0.000 1.098 99 V CA 1.830 64.227 62.300 0.162 0.000 1.121 99 V CB -0.096 31.977 31.823 0.416 0.000 0.714 99 V HN 0.361 nan 8.190 nan 0.000 0.487 100 S N -0.614 115.165 115.700 0.131 0.000 2.575 100 S HA -0.003 4.464 4.470 -0.005 0.000 0.215 100 S C 1.307 175.950 174.600 0.073 0.000 0.966 100 S CA 0.571 58.844 58.200 0.123 0.000 0.911 100 S CB -0.032 63.261 63.200 0.156 0.000 0.780 100 S HN 0.695 nan 8.310 nan 0.000 0.514 101 D N 0.692 121.119 120.400 0.045 0.000 2.349 101 D HA 0.182 4.820 4.640 -0.005 0.000 0.224 101 D C 1.416 177.727 176.300 0.018 0.000 1.029 101 D CA 0.923 54.956 54.000 0.054 0.000 0.879 101 D CB 0.012 40.880 40.800 0.114 0.000 0.906 101 D HN 0.440 nan 8.370 nan 0.000 0.528 102 G N -0.164 108.648 108.800 0.020 0.000 3.006 102 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.195 102 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.195 102 G C 0.834 175.749 174.900 0.025 0.000 1.034 102 G CA -0.224 44.886 45.100 0.017 0.000 0.807 102 G HN 0.194 nan 8.290 nan 0.000 0.469 103 N N 1.931 120.639 118.700 0.013 0.000 2.238 103 N HA 0.396 5.133 4.740 -0.005 0.000 0.222 103 N C 1.485 177.018 175.510 0.038 0.000 1.133 103 N CA 1.290 54.358 53.050 0.029 0.000 0.854 103 N CB 0.866 39.362 38.487 0.016 0.000 1.041 103 N HN 1.210 nan 8.380 nan 0.000 0.510 104 G N 1.905 110.728 108.800 0.040 0.000 2.582 104 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.288 104 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.288 104 G C 0.844 175.605 174.900 -0.232 0.000 1.247 104 G CA 0.376 45.485 45.100 0.016 0.000 0.972 104 G HN 0.273 nan 8.290 nan 0.000 0.557 105 M N 1.543 120.697 119.600 -0.743 0.000 2.659 105 M HA 0.030 4.508 4.480 -0.005 0.000 0.243 105 M C 1.989 178.126 176.300 -0.272 0.000 1.111 105 M CA 0.532 55.251 55.300 -0.968 0.000 1.070 105 M CB -0.352 30.693 32.600 -2.591 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.103 119.822 118.700 0.033 0.000 2.519 106 N HA -0.077 4.661 4.740 -0.005 0.000 0.186 106 N C 1.605 177.186 175.510 0.118 0.000 1.062 106 N CA 1.011 54.223 53.050 0.270 0.000 0.910 106 N CB -0.040 38.584 38.487 0.228 0.000 0.958 106 N HN 0.354 nan 8.380 nan 0.000 0.445 107 A N 0.327 123.118 122.820 -0.048 0.000 2.076 107 A HA -0.117 4.201 4.320 -0.005 0.000 0.220 107 A C 0.655 178.039 177.584 -0.335 0.000 1.160 107 A CA 0.574 52.450 52.037 -0.268 0.000 0.653 107 A CB -0.231 18.417 19.000 -0.586 0.000 0.801 107 A HN 0.306 nan 8.150 nan 0.000 0.455 108 W N 0.095 121.393 121.300 -0.004 0.000 2.283 108 W HA 0.382 5.037 4.660 -0.008 0.000 0.317 108 W C 0.590 177.187 176.519 0.130 0.000 1.042 108 W CA -0.875 56.502 57.345 0.054 0.000 1.348 108 W CB 1.013 30.487 29.460 0.022 0.000 1.216 108 W HN -0.038 nan 8.180 nan 0.000 0.404 109 V N 3.642 123.694 119.914 0.231 0.000 2.392 109 V HA -0.345 3.772 4.120 -0.005 0.000 0.249 109 V C 2.302 178.497 176.094 0.167 0.000 1.059 109 V CA 2.710 65.111 62.300 0.169 0.000 1.051 109 V CB -0.915 30.969 31.823 0.101 0.000 0.658 109 V HN 0.688 nan 8.190 nan 0.000 0.455 110 A N -1.138 121.799 122.820 0.195 0.000 1.933 110 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 110 A C 1.932 179.602 177.584 0.144 0.000 1.175 110 A CA 1.812 53.928 52.037 0.132 0.000 0.628 110 A CB -0.844 18.252 19.000 0.159 0.000 0.814 110 A HN 0.756 nan 8.150 nan 0.000 0.444 111 W N 0.703 122.046 121.300 0.073 0.000 2.355 111 W HA -0.212 4.446 4.660 -0.003 0.000 0.309 111 W C 2.412 178.937 176.519 0.010 0.000 1.206 111 W CA 2.166 59.512 57.345 0.002 0.000 1.284 111 W CB -0.214 29.201 29.460 -0.074 0.000 1.145 111 W HN 0.306 nan 8.180 nan 0.000 0.502 112 R N 0.285 120.865 120.500 0.133 0.000 2.091 112 R HA -0.201 4.136 4.340 -0.005 0.000 0.238 112 R C 1.835 177.997 176.300 -0.231 0.000 1.136 112 R CA 2.058 58.082 56.100 -0.126 0.000 0.959 112 R CB -0.666 29.703 30.300 0.116 0.000 0.856 112 R HN 0.154 nan 8.270 nan 0.000 0.437 113 N N -0.054 118.571 118.700 -0.125 0.000 2.416 113 N HA -0.043 4.694 4.740 -0.005 0.000 0.177 113 N C 1.021 176.411 175.510 -0.199 0.000 1.036 113 N CA 0.958 53.925 53.050 -0.138 0.000 0.901 113 N CB 0.228 38.661 38.487 -0.090 0.000 0.976 113 N HN 0.340 nan 8.380 nan 0.000 0.444 114 R N -1.800 118.556 120.500 -0.240 0.000 2.507 114 R HA 0.319 4.657 4.340 -0.005 0.000 0.230 114 R C 1.042 177.251 176.300 -0.151 0.000 0.897 114 R CA 0.076 56.012 56.100 -0.272 0.000 1.006 114 R CB 0.513 30.485 30.300 -0.547 0.000 1.341 114 R HN 0.121 nan 8.270 nan 0.000 0.604 115 c N 0.556 118.979 118.600 -0.296 0.000 2.553 115 c HA 0.194 4.761 4.570 -0.005 0.000 0.447 115 c C 0.970 174.741 174.090 -0.533 0.000 1.351 115 c CA -0.500 55.644 56.329 -0.308 0.000 2.354 115 c CB 0.165 42.465 42.510 -0.350 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.300 121.055 120.400 -1.075 0.000 2.491 116 K HA 0.290 4.608 4.320 -0.005 0.000 0.279 116 K C 1.187 177.561 176.600 -0.377 0.000 1.026 116 K CA 1.311 57.011 56.287 -0.978 0.000 1.070 116 K CB -0.182 31.563 32.500 -1.258 0.000 0.887 116 K HN 0.651 nan 8.250 nan 0.000 0.481 117 G N 2.437 111.134 108.800 -0.171 0.000 2.205 117 G HA2 -0.329 3.629 3.960 -0.005 0.000 0.261 117 G HA3 -0.329 3.629 3.960 -0.005 0.000 0.261 117 G C 0.277 175.158 174.900 -0.032 0.000 0.980 117 G CA 0.741 45.799 45.100 -0.070 0.000 0.632 117 G HN 0.879 nan 8.290 nan 0.000 0.533 118 T N -1.906 112.632 114.554 -0.026 0.000 2.810 118 T HA 0.502 4.849 4.350 -0.005 0.000 0.277 118 T C 0.160 174.908 174.700 0.080 0.000 0.973 118 T CA 0.401 62.521 62.100 0.034 0.000 0.949 118 T CB 1.657 70.565 68.868 0.067 0.000 1.075 118 T HN 0.146 nan 8.240 nan 0.000 0.537 119 D N 0.979 121.433 120.400 0.090 0.000 2.545 119 D HA 0.109 4.746 4.640 -0.005 0.000 0.227 119 D C 1.522 177.923 176.300 0.168 0.000 1.150 119 D CA -0.377 53.679 54.000 0.093 0.000 1.046 119 D CB -0.482 40.346 40.800 0.048 0.000 1.098 119 D HN 0.508 nan 8.370 nan 0.000 0.502 120 V N 1.126 121.176 119.914 0.226 0.000 2.970 120 V HA -0.129 3.988 4.120 -0.005 0.000 0.260 120 V C 2.019 178.327 176.094 0.356 0.000 1.100 120 V CA 0.886 63.418 62.300 0.386 0.000 1.122 120 V CB -0.393 31.608 31.823 0.296 0.000 0.721 120 V HN 0.404 nan 8.190 nan 0.000 0.483 121 Q N 1.427 121.348 119.800 0.202 0.000 2.226 121 Q HA -0.162 4.176 4.340 -0.005 0.000 0.204 121 Q C 2.185 178.257 176.000 0.119 0.000 0.975 121 Q CA 2.016 57.911 55.803 0.154 0.000 0.866 121 Q CB -0.370 28.426 28.738 0.097 0.000 0.915 121 Q HN 0.740 nan 8.270 nan 0.000 0.440 122 A N -0.195 122.657 122.820 0.054 0.000 1.986 122 A HA -0.194 4.123 4.320 -0.005 0.000 0.220 122 A C 1.606 179.110 177.584 -0.135 0.000 1.171 122 A CA 1.357 53.339 52.037 -0.093 0.000 0.640 122 A CB -1.230 17.637 19.000 -0.221 0.000 0.811 122 A HN 0.576 nan 8.150 nan 0.000 0.451 123 W N 0.090 121.423 121.300 0.055 0.000 2.525 123 W HA 0.049 4.707 4.660 -0.003 0.000 0.259 123 W C 1.638 178.189 176.519 0.053 0.000 1.253 123 W CA 0.962 58.345 57.345 0.063 0.000 1.262 123 W CB -0.195 29.310 29.460 0.075 0.000 1.122 123 W HN 0.516 nan 8.180 nan 0.000 0.607 124 I N -0.086 120.611 120.570 0.212 0.000 3.974 124 I HA 0.291 4.458 4.170 -0.005 0.000 0.334 124 I C 0.999 177.161 176.117 0.074 0.000 1.437 124 I CA -0.685 60.696 61.300 0.136 0.000 1.113 124 I CB -0.608 37.469 38.000 0.129 0.000 1.063 124 I HN -0.217 nan 8.210 nan 0.000 0.400 125 R N 1.712 122.239 120.500 0.045 0.000 2.537 125 R HA 0.188 4.525 4.340 -0.005 0.000 0.281 125 R C 0.932 177.242 176.300 0.016 0.000 0.988 125 R CA 0.874 56.982 56.100 0.013 0.000 1.077 125 R CB -0.157 30.129 30.300 -0.024 0.000 0.932 125 R HN 0.476 nan 8.270 nan 0.000 0.409 126 G N 1.892 110.700 108.800 0.014 0.000 2.284 126 G HA2 -0.352 3.606 3.960 -0.005 0.000 0.261 126 G HA3 -0.352 3.606 3.960 -0.005 0.000 0.261 126 G C 0.182 175.093 174.900 0.018 0.000 0.997 126 G CA 0.272 45.380 45.100 0.012 0.000 0.621 126 G HN 0.770 nan 8.290 nan 0.000 0.534 127 c N 1.102 119.717 118.600 0.026 0.000 2.601 127 c HA 0.573 5.140 4.570 -0.005 0.000 0.409 127 c C 1.241 175.343 174.090 0.020 0.000 1.293 127 c CA -0.582 55.762 56.329 0.025 0.000 2.101 127 c CB 0.699 43.229 42.510 0.033 0.000 2.639 127 c HN 0.559 nan 8.230 nan 0.000 0.592 128 R N 2.791 123.301 120.500 0.016 0.000 2.220 128 R HA 0.560 4.898 4.340 -0.005 0.000 0.340 128 R C -0.846 175.461 176.300 0.012 0.000 1.076 128 R CA 0.011 56.118 56.100 0.012 0.000 0.920 128 R CB -0.037 30.268 30.300 0.009 0.000 1.062 128 R HN 0.724 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502