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 2p47_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRCK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNCAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.416 56.400 0.026 0.000 0.976 2 E CB 0.000 nan 29.700 nan 0.000 0.812 3 T N -0.603 113.973 114.554 0.036 0.000 2.900 3 T HA 0.543 4.893 4.350 0.000 0.000 0.307 3 T C 1.707 176.440 174.700 0.055 0.000 1.065 3 T CA 0.497 62.621 62.100 0.040 0.000 1.105 3 T CB 1.342 70.233 68.868 0.038 0.000 0.979 3 T HN 1.842 nan 8.240 nan 0.000 0.544 4 A N 2.013 124.867 122.820 0.057 0.000 1.978 4 A HA 0.133 4.453 4.320 0.000 0.000 0.220 4 A C 2.628 180.280 177.584 0.113 0.000 1.170 4 A CA 1.796 53.883 52.037 0.082 0.000 0.636 4 A CB -1.443 17.597 19.000 0.066 0.000 0.810 4 A HN 1.246 nan 8.150 nan 0.000 0.448 5 A N -0.220 122.649 122.820 0.082 0.000 1.898 5 A HA 0.221 4.541 4.320 0.000 0.000 0.216 5 A C 2.476 180.146 177.584 0.144 0.000 1.181 5 A CA 1.842 53.937 52.037 0.096 0.000 0.620 5 A CB -0.953 18.072 19.000 0.040 0.000 0.819 5 A HN 1.061 nan 8.150 nan 0.000 0.442 6 A N -0.310 122.571 122.820 0.102 0.000 2.015 6 A HA -0.128 4.192 4.320 0.000 0.000 0.219 6 A C 2.080 179.723 177.584 0.098 0.000 1.163 6 A CA 1.916 54.007 52.037 0.091 0.000 0.646 6 A CB -0.374 18.662 19.000 0.059 0.000 0.806 6 A HN 0.569 nan 8.150 nan 0.000 0.448 7 K N -1.631 118.836 120.400 0.110 0.000 2.167 7 K HA -0.051 4.270 4.320 0.000 0.000 0.203 7 K C 1.681 178.357 176.600 0.127 0.000 1.052 7 K CA 1.148 57.489 56.287 0.091 0.000 0.956 7 K CB -0.271 32.283 32.500 0.089 0.000 0.735 7 K HN 0.400 nan 8.250 nan 0.000 0.451 8 F N 2.054 122.058 119.950 0.089 0.000 2.128 8 F HA -0.071 4.456 4.527 0.000 0.000 0.295 8 F C 1.765 177.640 175.800 0.126 0.000 1.100 8 F CA 1.509 59.613 58.000 0.173 0.000 1.260 8 F CB 0.074 39.165 39.000 0.152 0.000 1.009 8 F HN 0.081 nan 8.300 nan 0.000 0.476 9 E N -0.007 120.338 120.200 0.242 0.000 2.085 9 E HA -0.278 4.073 4.350 0.000 0.000 0.194 9 E C 2.315 178.922 176.600 0.012 0.000 0.994 9 E CA 1.358 57.835 56.400 0.128 0.000 0.801 9 E CB -0.260 29.529 29.700 0.147 0.000 0.743 9 E HN 0.372 nan 8.360 nan 0.000 0.453 10 R N 0.662 121.160 120.500 -0.003 0.000 2.090 10 R HA -0.117 4.223 4.340 0.000 0.000 0.228 10 R C 2.105 178.344 176.300 -0.101 0.000 1.110 10 R CA 1.318 57.404 56.100 -0.024 0.000 0.973 10 R CB 0.140 30.430 30.300 -0.016 0.000 0.869 10 R HN 0.193 nan 8.270 nan 0.000 0.440 11 Q N -1.568 118.052 119.800 -0.301 0.000 2.302 11 Q HA -0.039 4.302 4.340 0.000 0.000 0.202 11 Q C 0.691 176.003 176.000 -1.147 0.000 0.936 11 Q CA 0.747 56.140 55.803 -0.683 0.000 0.886 11 Q CB 0.578 28.784 28.738 -0.887 0.000 0.986 11 Q HN 0.554 nan 8.270 nan 0.000 0.487 12 H N -2.100 116.605 119.070 -0.609 0.000 3.398 12 H HA 0.268 4.824 4.556 0.000 0.000 0.260 12 H C -0.075 175.008 175.328 -0.409 0.000 1.189 12 H CA -0.016 55.549 56.048 -0.805 0.000 1.145 12 H CB 1.031 30.078 29.762 -1.190 0.000 1.599 12 H HN 0.075 nan 8.280 nan 0.000 0.615 13 M N 1.349 120.915 119.600 -0.056 0.000 2.227 13 M HA 0.234 4.714 4.480 0.000 0.000 0.335 13 M C -0.702 175.701 176.300 0.173 0.000 1.053 13 M CA -0.336 55.011 55.300 0.078 0.000 0.973 13 M CB 1.995 34.655 32.600 0.099 0.000 1.623 13 M HN -0.040 nan 8.290 nan 0.000 0.434 14 D N 1.175 121.692 120.400 0.196 0.000 2.405 14 D HA 0.298 4.938 4.640 0.000 0.000 0.264 14 D C -0.111 176.322 176.300 0.221 0.000 1.240 14 D CA -0.039 54.087 54.000 0.210 0.000 0.893 14 D CB 0.815 41.788 40.800 0.288 0.000 1.198 14 D HN 0.404 nan 8.370 nan 0.000 0.514 15 S N 0.088 115.872 115.700 0.141 0.000 2.727 15 S HA -0.026 4.444 4.470 0.000 0.000 0.226 15 S C 1.361 176.011 174.600 0.083 0.000 0.963 15 S CA 0.440 58.710 58.200 0.116 0.000 0.950 15 S CB -0.094 63.159 63.200 0.088 0.000 0.779 15 S HN 0.497 nan 8.310 nan 0.000 0.532 16 S N -0.683 115.061 115.700 0.073 0.000 2.666 16 S HA 0.078 4.548 4.470 0.000 0.000 0.239 16 S C 1.351 175.948 174.600 -0.006 0.000 1.031 16 S CA -0.105 58.112 58.200 0.029 0.000 1.015 16 S CB -0.140 63.073 63.200 0.021 0.000 0.981 16 S HN 0.381 nan 8.310 nan 0.000 0.547 17 T N 2.576 117.104 114.554 -0.043 0.000 2.706 17 T HA -0.019 4.331 4.350 0.000 0.000 0.255 17 T C 1.724 176.331 174.700 -0.156 0.000 1.048 17 T CA 1.448 63.456 62.100 -0.155 0.000 1.153 17 T CB -0.795 67.774 68.868 -0.499 0.000 0.865 17 T HN 0.597 nan 8.240 nan 0.000 0.414 18 S N 0.912 116.513 115.700 -0.165 0.000 2.583 18 S HA 0.724 5.194 4.470 0.000 0.000 0.239 18 S C 0.184 174.578 174.600 -0.342 0.000 0.966 18 S CA -0.469 57.621 58.200 -0.182 0.000 0.973 18 S CB -0.134 63.033 63.200 -0.055 0.000 0.794 18 S HN 0.733 nan 8.310 nan 0.000 0.463 19 A N 0.552 123.071 122.820 -0.502 0.000 2.606 19 A HA 0.845 5.165 4.320 0.000 0.000 0.293 19 A C -0.581 176.637 177.584 -0.610 0.000 1.082 19 A CA -0.527 51.155 52.037 -0.592 0.000 0.685 19 A CB 0.523 19.399 19.000 -0.206 0.000 1.284 19 A HN 0.790 nan 8.150 nan 0.000 0.408 20 A N 1.161 123.640 122.820 -0.568 0.000 2.797 20 A HA 0.477 4.797 4.320 0.000 0.000 0.296 20 A C 1.188 178.615 177.584 -0.262 0.000 1.580 20 A CA 0.428 52.089 52.037 -0.626 0.000 1.277 20 A CB -0.981 17.484 19.000 -0.891 0.000 1.101 20 A HN 1.784 nan 8.150 nan 0.000 0.562 21 S N 1.215 116.816 115.700 -0.164 0.000 2.446 21 S HA 0.048 4.519 4.470 0.000 0.000 0.225 21 S C 1.104 175.684 174.600 -0.033 0.000 1.016 21 S CA 0.677 58.828 58.200 -0.082 0.000 0.943 21 S CB -0.167 62.993 63.200 -0.067 0.000 0.786 21 S HN 0.723 nan 8.310 nan 0.000 0.508 22 S N 1.398 117.098 115.700 0.000 0.000 2.541 22 S HA 0.447 4.917 4.470 0.000 0.000 0.283 22 S C 0.965 175.605 174.600 0.066 0.000 1.196 22 S CA -0.240 57.982 58.200 0.036 0.000 1.062 22 S CB 1.298 64.530 63.200 0.054 0.000 1.009 22 S HN 0.451 nan 8.310 nan 0.000 0.502 23 S N 3.745 119.480 115.700 0.059 0.000 2.558 23 S HA 0.045 4.515 4.470 0.000 0.000 0.217 23 S C 1.035 175.696 174.600 0.102 0.000 0.975 23 S CA -0.117 58.131 58.200 0.080 0.000 0.912 23 S CB -0.374 62.861 63.200 0.058 0.000 0.776 23 S HN 0.750 nan 8.310 nan 0.000 0.526 24 N N 1.376 120.127 118.700 0.084 0.000 2.520 24 N HA -0.031 4.709 4.740 0.000 0.000 0.185 24 N C 0.974 176.535 175.510 0.084 0.000 1.068 24 N CA 0.581 53.675 53.050 0.072 0.000 0.911 24 N CB -0.668 37.843 38.487 0.040 0.000 0.961 24 N HN 0.635 nan 8.380 nan 0.000 0.446 25 Y N 0.869 121.157 120.300 -0.019 0.000 2.114 25 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 25 Y C 2.267 178.121 175.900 -0.078 0.000 1.165 25 Y CA 1.583 59.650 58.100 -0.057 0.000 1.148 25 Y CB -0.484 37.946 38.460 -0.050 0.000 0.972 25 Y HN 0.073 nan 8.280 nan 0.000 0.504 26 c N 0.511 119.194 118.600 0.138 0.000 2.466 26 c HA -0.133 4.437 4.570 0.000 0.000 0.278 26 c C 2.463 176.509 174.090 -0.073 0.000 1.288 26 c CA 1.146 57.492 56.329 0.029 0.000 1.722 26 c CB -1.339 41.271 42.510 0.166 0.000 2.017 26 c HN 0.635 nan 8.230 nan 0.000 0.488 27 N N 1.220 119.965 118.700 0.075 0.000 2.137 27 N HA -0.179 4.561 4.740 0.000 0.000 0.190 27 N C 1.732 177.237 175.510 -0.009 0.000 1.017 27 N CA 1.633 54.755 53.050 0.119 0.000 0.859 27 N CB -0.572 37.983 38.487 0.114 0.000 1.002 27 N HN 0.804 nan 8.380 nan 0.000 0.428 28 Q N -1.630 118.104 119.800 -0.110 0.000 2.319 28 Q HA 0.225 4.565 4.340 0.000 0.000 0.209 28 Q C 1.183 177.010 176.000 -0.288 0.000 0.884 28 Q CA 0.151 55.861 55.803 -0.155 0.000 0.938 28 Q CB 0.331 28.991 28.738 -0.130 0.000 1.098 28 Q HN 0.162 nan 8.270 nan 0.000 0.517 29 M N -0.305 119.021 119.600 -0.456 0.000 2.545 29 M HA 0.151 4.631 4.480 0.000 0.000 0.264 29 M C 1.782 177.881 176.300 -0.335 0.000 1.155 29 M CA 0.620 55.553 55.300 -0.612 0.000 1.162 29 M CB -0.071 31.765 32.600 -1.273 0.000 1.330 29 M HN 0.283 nan 8.290 nan 0.000 0.479 30 M N 0.480 119.939 119.600 -0.235 0.000 2.117 30 M HA -0.193 4.288 4.480 0.000 0.000 0.262 30 M C 2.069 178.325 176.300 -0.073 0.000 1.065 30 M CA 1.587 56.793 55.300 -0.157 0.000 1.114 30 M CB -1.235 31.084 32.600 -0.468 0.000 1.361 30 M HN 0.257 nan 8.290 nan 0.000 0.408 31 K N -0.048 120.320 120.400 -0.052 0.000 1.973 31 K HA -0.119 4.201 4.320 0.000 0.000 0.212 31 K C 2.184 178.757 176.600 -0.045 0.000 1.047 31 K CA 1.799 58.077 56.287 -0.016 0.000 0.937 31 K CB -0.098 32.400 32.500 -0.003 0.000 0.721 31 K HN 0.110 nan 8.250 nan 0.000 0.440 32 S N 0.580 116.227 115.700 -0.089 0.000 2.399 32 S HA -0.144 4.326 4.470 0.000 0.000 0.235 32 S C 1.314 175.872 174.600 -0.070 0.000 1.063 32 S CA 1.462 59.604 58.200 -0.097 0.000 1.070 32 S CB -0.177 62.924 63.200 -0.166 0.000 0.904 32 S HN 0.291 nan 8.310 nan 0.000 0.456 33 R N 1.495 121.960 120.500 -0.059 0.000 2.721 33 R HA 0.271 4.611 4.340 0.000 0.000 0.296 33 R C -0.002 176.285 176.300 -0.022 0.000 1.174 33 R CA -0.215 55.873 56.100 -0.019 0.000 1.129 33 R CB -1.173 29.160 30.300 0.055 0.000 1.316 33 R HN 0.334 nan 8.270 nan 0.000 0.571 34 N N 0.211 118.898 118.700 -0.020 0.000 2.681 34 N HA -0.205 4.535 4.740 0.000 0.000 0.250 34 N C 0.419 175.918 175.510 -0.019 0.000 1.133 34 N CA 0.721 53.763 53.050 -0.013 0.000 0.732 34 N CB -1.446 37.032 38.487 -0.014 0.000 1.107 34 N HN 0.340 nan 8.380 nan 0.000 0.559 35 L N -0.217 120.991 121.223 -0.024 0.000 2.591 35 L HA 0.069 4.409 4.340 0.000 0.000 0.228 35 L C 1.624 178.501 176.870 0.012 0.000 1.133 35 L CA 1.314 56.133 54.840 -0.035 0.000 0.880 35 L CB 0.026 42.037 42.059 -0.079 0.000 1.033 35 L HN 0.325 nan 8.230 nan 0.000 0.450 36 T N -5.861 108.720 114.554 0.045 0.000 3.145 36 T HA 0.085 4.435 4.350 0.000 0.000 0.281 36 T C 1.401 176.151 174.700 0.084 0.000 1.003 36 T CA -0.420 61.741 62.100 0.102 0.000 0.901 36 T CB 0.329 69.315 68.868 0.196 0.000 1.112 36 T HN 0.038 nan 8.240 nan 0.000 0.535 37 K N 1.201 121.616 120.400 0.025 0.000 2.025 37 K HA -0.111 4.209 4.320 0.000 0.000 0.207 37 K C 1.080 177.663 176.600 -0.028 0.000 1.049 37 K CA 1.926 58.238 56.287 0.041 0.000 0.933 37 K CB 0.085 32.593 32.500 0.014 0.000 0.714 37 K HN 0.247 nan 8.250 nan 0.000 0.438 38 D N -0.650 119.630 120.400 -0.199 0.000 2.414 38 D HA 0.017 4.657 4.640 0.000 0.000 0.237 38 D C 0.718 176.452 176.300 -0.943 0.000 0.975 38 D CA 0.708 54.492 54.000 -0.361 0.000 0.917 38 D CB 0.333 41.019 40.800 -0.190 0.000 1.061 38 D HN 0.281 nan 8.370 nan 0.000 0.480 39 R N -1.143 118.945 120.500 -0.686 0.000 2.947 39 R HA 0.621 4.961 4.340 0.000 0.000 0.253 39 R C -1.075 175.067 176.300 -0.263 0.000 1.208 39 R CA -0.737 54.957 56.100 -0.677 0.000 1.012 39 R CB 0.616 30.733 30.300 -0.305 0.000 1.267 39 R HN -0.163 nan 8.270 nan 0.000 0.473 40 C N 1.782 121.050 119.300 -0.055 0.000 2.416 40 C HA 0.244 4.704 4.460 0.000 0.000 0.355 40 C C 0.315 175.362 174.990 0.095 0.000 1.211 40 C CA -0.329 58.736 59.018 0.078 0.000 1.699 40 C CB -0.850 26.909 27.740 0.033 0.000 2.310 40 C HN 0.690 nan 8.230 nan 0.000 0.539 41 K N 5.330 125.821 120.400 0.153 0.000 2.395 41 K HA 0.034 4.354 4.320 0.000 0.000 0.283 41 K C -1.463 175.260 176.600 0.206 0.000 1.068 41 K CA -0.662 55.699 56.287 0.123 0.000 1.039 41 K CB 0.661 33.198 32.500 0.061 0.000 0.924 41 K HN 0.360 nan 8.250 nan 0.000 0.468 42 P HA -0.158 nan 4.420 nan 0.000 0.215 42 P C -0.467 176.939 177.300 0.176 0.000 1.153 42 P CA 0.785 63.961 63.100 0.126 0.000 0.853 42 P CB 0.258 32.000 31.700 0.071 0.000 0.788 43 V N -1.675 118.317 119.914 0.130 0.000 3.049 43 V HA 0.591 4.711 4.120 0.000 0.000 0.309 43 V C -0.703 175.402 176.094 0.019 0.000 1.148 43 V CA -0.683 61.675 62.300 0.096 0.000 0.990 43 V CB 2.176 34.044 31.823 0.075 0.000 1.039 43 V HN -0.035 nan 8.190 nan 0.000 0.430 44 N N 0.057 118.723 118.700 -0.058 0.000 2.815 44 N HA 0.559 5.299 4.740 0.000 0.000 0.253 44 N C -1.513 173.820 175.510 -0.295 0.000 1.202 44 N CA -0.261 52.665 53.050 -0.207 0.000 0.925 44 N CB 2.455 40.727 38.487 -0.358 0.000 1.622 44 N HN 0.689 nan 8.380 nan 0.000 0.497 45 T N 2.182 116.454 114.554 -0.469 0.000 2.824 45 T HA 0.524 4.874 4.350 0.000 0.000 0.282 45 T C -1.093 173.179 174.700 -0.713 0.000 0.993 45 T CA -0.196 61.587 62.100 -0.528 0.000 0.967 45 T CB 0.171 68.623 68.868 -0.694 0.000 0.960 45 T HN 0.258 nan 8.240 nan 0.000 0.441 46 F N 1.881 121.652 119.950 -0.298 0.000 2.399 46 F HA 0.566 5.093 4.527 0.000 0.000 0.334 46 F C 0.230 175.766 175.800 -0.440 0.000 1.097 46 F CA -0.871 56.950 58.000 -0.299 0.000 1.076 46 F CB 1.262 40.201 39.000 -0.102 0.000 1.162 46 F HN 0.166 nan 8.300 nan 0.000 0.495 47 V N 2.876 122.680 119.914 -0.183 0.000 2.398 47 V HA 0.216 4.336 4.120 0.000 0.000 0.286 47 V C -0.339 175.688 176.094 -0.112 0.000 1.026 47 V CA -0.789 61.418 62.300 -0.154 0.000 0.868 47 V CB 1.204 33.049 31.823 0.036 0.000 0.982 47 V HN 0.744 nan 8.190 nan 0.000 0.443 48 H N 2.397 121.511 119.070 0.073 0.000 2.539 48 H HA 0.379 4.936 4.556 0.000 0.000 0.293 48 H C -0.027 175.329 175.328 0.045 0.000 1.156 48 H CA -0.382 55.697 56.048 0.050 0.000 1.012 48 H CB 0.424 30.191 29.762 0.009 0.000 1.600 48 H HN 0.551 nan 8.280 nan 0.000 0.538 49 E N 0.761 121.047 120.200 0.145 0.000 2.299 49 E HA 0.207 4.557 4.350 0.000 0.000 0.260 49 E C 0.065 176.724 176.600 0.098 0.000 0.944 49 E CA -0.678 55.786 56.400 0.106 0.000 0.815 49 E CB 1.606 31.360 29.700 0.090 0.000 1.252 49 E HN 0.350 nan 8.360 nan 0.000 0.418 50 S N 0.266 116.011 115.700 0.075 0.000 2.566 50 S HA -0.051 4.419 4.470 0.000 0.000 0.280 50 S C 1.138 175.785 174.600 0.079 0.000 1.343 50 S CA -0.417 57.823 58.200 0.067 0.000 1.036 50 S CB 0.473 63.702 63.200 0.048 0.000 0.866 50 S HN 0.506 nan 8.310 nan 0.000 0.526 51 L N 2.188 123.459 121.223 0.079 0.000 2.141 51 L HA 0.108 4.448 4.340 0.000 0.000 0.209 51 L C 2.526 179.435 176.870 0.064 0.000 1.094 51 L CA 2.032 56.926 54.840 0.089 0.000 0.763 51 L CB -1.443 40.668 42.059 0.087 0.000 0.908 51 L HN 0.958 nan 8.230 nan 0.000 0.437 52 A N -0.737 122.111 122.820 0.048 0.000 1.877 52 A HA -0.228 4.092 4.320 0.000 0.000 0.216 52 A C 1.986 179.590 177.584 0.033 0.000 1.186 52 A CA 1.922 53.979 52.037 0.032 0.000 0.620 52 A CB -0.806 18.209 19.000 0.025 0.000 0.822 52 A HN 0.465 nan 8.150 nan 0.000 0.443 53 D N -0.521 119.904 120.400 0.042 0.000 2.149 53 D HA -0.097 4.543 4.640 0.000 0.000 0.198 53 D C 1.995 178.329 176.300 0.056 0.000 0.990 53 D CA 1.364 55.391 54.000 0.045 0.000 0.839 53 D CB -0.261 40.568 40.800 0.049 0.000 0.948 53 D HN 0.220 nan 8.370 nan 0.000 0.460 54 V N 0.363 120.321 119.914 0.074 0.000 2.346 54 V HA -0.188 3.932 4.120 0.000 0.000 0.244 54 V C 2.365 178.477 176.094 0.031 0.000 1.037 54 V CA 1.397 63.752 62.300 0.091 0.000 1.029 54 V CB -0.445 31.481 31.823 0.171 0.000 0.663 54 V HN 0.166 nan 8.190 nan 0.000 0.454 55 Q N 0.058 119.865 119.800 0.012 0.000 2.124 55 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 55 Q C 2.258 178.228 176.000 -0.051 0.000 0.977 55 Q CA 1.627 57.402 55.803 -0.047 0.000 0.850 55 Q CB -0.416 28.307 28.738 -0.025 0.000 0.901 55 Q HN 0.658 nan 8.270 nan 0.000 0.429 56 A N 0.260 123.073 122.820 -0.012 0.000 2.178 56 A HA -0.088 4.232 4.320 0.000 0.000 0.218 56 A C 2.122 179.709 177.584 0.005 0.000 1.157 56 A CA 0.776 52.812 52.037 -0.002 0.000 0.689 56 A CB -0.317 18.692 19.000 0.015 0.000 0.787 56 A HN 0.205 nan 8.150 nan 0.000 0.465 57 V N -1.338 118.575 119.914 -0.001 0.000 2.667 57 V HA -0.250 3.870 4.120 0.000 0.000 0.252 57 V C 2.258 178.323 176.094 -0.049 0.000 1.065 57 V CA 1.675 63.991 62.300 0.026 0.000 1.083 57 V CB -0.888 30.954 31.823 0.032 0.000 0.692 57 V HN 0.701 nan 8.190 nan 0.000 0.468 58 c N 0.831 119.312 118.600 -0.199 0.000 2.460 58 c HA -0.037 4.533 4.570 0.000 0.000 0.291 58 c C 2.513 176.302 174.090 -0.502 0.000 1.493 58 c CA 1.228 57.252 56.329 -0.509 0.000 1.748 58 c CB -1.629 40.588 42.510 -0.488 0.000 1.656 58 c HN 0.731 nan 8.230 nan 0.000 0.576 59 S N -1.732 113.864 115.700 -0.173 0.000 2.650 59 S HA 0.223 4.693 4.470 0.000 0.000 0.240 59 S C 0.250 174.898 174.600 0.081 0.000 1.007 59 S CA -0.391 57.777 58.200 -0.054 0.000 0.984 59 S CB 0.092 63.289 63.200 -0.005 0.000 0.910 59 S HN 0.695 nan 8.310 nan 0.000 0.509 60 Q N 1.280 121.167 119.800 0.144 0.000 2.796 60 Q HA 0.399 4.739 4.340 0.000 0.000 0.178 60 Q C -0.507 175.633 176.000 0.233 0.000 1.063 60 Q CA -0.946 54.981 55.803 0.207 0.000 0.848 60 Q CB 0.353 29.223 28.738 0.219 0.000 3.016 60 Q HN 0.302 nan 8.270 nan 0.000 0.413 61 K N 2.079 122.538 120.400 0.098 0.000 2.430 61 K HA -0.077 4.243 4.320 0.000 0.000 0.280 61 K C -0.342 176.275 176.600 0.028 0.000 1.063 61 K CA 0.207 56.509 56.287 0.026 0.000 1.071 61 K CB -0.065 32.383 32.500 -0.087 0.000 0.899 61 K HN 0.422 nan 8.250 nan 0.000 0.473 62 N N 4.040 122.711 118.700 -0.049 0.000 2.452 62 N HA 0.025 4.765 4.740 0.000 0.000 0.266 62 N C -0.356 174.965 175.510 -0.315 0.000 1.209 62 N CA -0.441 52.337 53.050 -0.452 0.000 0.929 62 N CB 0.514 38.828 38.487 -0.288 0.000 1.063 62 N HN 0.371 nan 8.380 nan 0.000 0.472 63 V N 0.795 120.499 119.914 -0.350 0.000 3.164 63 V HA 0.838 4.958 4.120 0.000 0.000 0.313 63 V C -0.232 175.741 176.094 -0.203 0.000 1.188 63 V CA -1.178 60.993 62.300 -0.215 0.000 1.058 63 V CB 0.989 32.714 31.823 -0.163 0.000 1.110 63 V HN 0.624 nan 8.190 nan 0.000 0.453 64 A N 0.114 122.852 122.820 -0.136 0.000 2.320 64 A HA 0.561 4.881 4.320 0.000 0.000 0.287 64 A C 0.393 177.924 177.584 -0.089 0.000 1.181 64 A CA -0.251 51.725 52.037 -0.103 0.000 0.831 64 A CB -0.422 18.534 19.000 -0.073 0.000 1.102 64 A HN 1.100 nan 8.150 nan 0.000 0.513 65 c N 2.225 120.783 118.600 -0.071 0.000 2.692 65 c HA 0.063 4.633 4.570 0.000 0.000 0.409 65 c C 2.203 176.282 174.090 -0.017 0.000 1.284 65 c CA 0.301 56.610 56.329 -0.033 0.000 1.909 65 c CB -0.123 42.393 42.510 0.010 0.000 2.713 65 c HN 1.011 nan 8.230 nan 0.000 0.649 66 K N 1.918 122.319 120.400 0.002 0.000 2.362 66 K HA -0.129 4.192 4.320 0.000 0.000 0.200 66 K C 0.988 177.595 176.600 0.012 0.000 1.046 66 K CA 1.740 58.030 56.287 0.005 0.000 0.952 66 K CB -0.258 32.252 32.500 0.015 0.000 0.753 66 K HN 0.780 nan 8.250 nan 0.000 0.466 67 N N 0.235 118.946 118.700 0.018 0.000 2.322 67 N HA 0.056 4.796 4.740 0.000 0.000 0.194 67 N C 1.030 176.538 175.510 -0.003 0.000 1.126 67 N CA 0.709 53.764 53.050 0.007 0.000 0.845 67 N CB 0.753 39.242 38.487 0.002 0.000 0.976 67 N HN 0.449 nan 8.380 nan 0.000 0.475 68 G N -0.449 108.347 108.800 -0.008 0.000 2.284 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 68 G C -0.126 174.763 174.900 -0.017 0.000 1.009 68 G CA -0.113 44.978 45.100 -0.014 0.000 0.625 68 G HN 0.455 nan 8.290 nan 0.000 0.501 69 Q N 0.435 120.227 119.800 -0.012 0.000 2.492 69 Q HA 0.482 4.822 4.340 0.000 0.000 0.238 69 Q C 1.391 177.374 176.000 -0.028 0.000 1.045 69 Q CA 0.875 56.671 55.803 -0.012 0.000 0.934 69 Q CB 0.617 29.356 28.738 0.002 0.000 1.276 69 Q HN 0.496 nan 8.270 nan 0.000 0.521 70 T N -2.997 111.538 114.554 -0.032 0.000 3.132 70 T HA 0.052 4.402 4.350 0.000 0.000 0.274 70 T C 0.349 174.992 174.700 -0.095 0.000 1.011 70 T CA -0.440 61.618 62.100 -0.070 0.000 0.899 70 T CB -0.038 68.797 68.868 -0.056 0.000 1.089 70 T HN 0.645 nan 8.240 nan 0.000 0.543 71 N N 0.930 119.611 118.700 -0.032 0.000 2.575 71 N HA 0.168 4.908 4.740 0.000 0.000 0.275 71 N C -0.493 175.021 175.510 0.006 0.000 1.202 71 N CA -0.399 52.680 53.050 0.047 0.000 0.945 71 N CB -0.550 38.043 38.487 0.176 0.000 1.247 71 N HN 0.257 nan 8.380 nan 0.000 0.510 72 c N 0.419 118.894 118.600 -0.208 0.000 2.399 72 c HA 0.606 5.176 4.570 0.000 0.000 0.348 72 c C -0.700 173.114 174.090 -0.460 0.000 1.183 72 c CA -0.341 55.882 56.329 -0.178 0.000 2.023 72 c CB 0.143 42.568 42.510 -0.141 0.000 2.361 72 c HN 0.463 nan 8.230 nan 0.000 0.521 73 Y N 0.625 120.866 120.300 -0.098 0.000 2.457 73 Y HA 0.447 4.997 4.550 0.000 0.000 0.343 73 Y C -0.049 175.796 175.900 -0.092 0.000 0.994 73 Y CA -0.409 57.647 58.100 -0.073 0.000 1.031 73 Y CB 1.191 39.621 38.460 -0.050 0.000 1.246 73 Y HN 0.583 nan 8.280 nan 0.000 0.449 74 Q N 2.113 121.935 119.800 0.037 0.000 2.271 74 Q HA 0.465 4.805 4.340 0.000 0.000 0.258 74 Q C -0.371 175.669 176.000 0.067 0.000 0.936 74 Q CA -0.756 55.048 55.803 0.000 0.000 0.909 74 Q CB 1.444 30.142 28.738 -0.066 0.000 1.253 74 Q HN 0.805 nan 8.270 nan 0.000 0.440 75 S N 2.929 118.702 115.700 0.123 0.000 2.564 75 S HA 0.015 4.485 4.470 0.000 0.000 0.278 75 S C 0.674 175.458 174.600 0.307 0.000 1.333 75 S CA -0.285 58.032 58.200 0.195 0.000 1.048 75 S CB 0.509 63.806 63.200 0.161 0.000 0.900 75 S HN 0.774 nan 8.310 nan 0.000 0.505 76 Y N 3.519 123.916 120.300 0.161 0.000 2.114 76 Y HA -0.044 4.507 4.550 0.000 0.000 0.284 76 Y C 1.453 177.497 175.900 0.239 0.000 1.143 76 Y CA 1.787 59.981 58.100 0.156 0.000 1.135 76 Y CB -0.007 38.506 38.460 0.088 0.000 0.980 76 Y HN 0.696 nan 8.280 nan 0.000 0.499 77 S N -0.612 115.280 115.700 0.320 0.000 2.638 77 S HA 0.270 4.740 4.470 0.000 0.000 0.298 77 S C -0.284 174.106 174.600 -0.351 0.000 1.111 77 S CA -0.518 57.732 58.200 0.083 0.000 1.027 77 S CB 1.329 64.566 63.200 0.063 0.000 1.064 77 S HN 0.326 nan 8.310 nan 0.000 0.525 78 T N 0.444 114.612 114.554 -0.643 0.000 2.906 78 T HA 0.353 4.703 4.350 0.000 0.000 0.320 78 T C -0.098 174.471 174.700 -0.219 0.000 1.088 78 T CA -0.085 61.653 62.100 -0.602 0.000 1.120 78 T CB -0.190 68.484 68.868 -0.323 0.000 1.000 78 T HN 0.487 nan 8.240 nan 0.000 0.550 79 M N 1.615 121.144 119.600 -0.118 0.000 2.602 79 M HA 0.365 4.845 4.480 0.000 0.000 0.312 79 M C 0.275 176.581 176.300 0.011 0.000 1.181 79 M CA -0.904 54.385 55.300 -0.019 0.000 0.910 79 M CB 2.523 35.140 32.600 0.027 0.000 1.723 79 M HN 0.759 nan 8.290 nan 0.000 0.459 80 S N 3.368 119.095 115.700 0.046 0.000 2.465 80 S HA 0.497 4.967 4.470 0.000 0.000 0.280 80 S C -0.579 174.055 174.600 0.057 0.000 1.232 80 S CA -0.597 57.656 58.200 0.088 0.000 1.066 80 S CB -0.414 62.872 63.200 0.144 0.000 0.929 80 S HN 0.550 nan 8.310 nan 0.000 0.494 81 I N 2.003 122.579 120.570 0.011 0.000 3.002 81 I HA 0.719 4.889 4.170 0.000 0.000 0.310 81 I C -0.849 175.212 176.117 -0.094 0.000 1.087 81 I CA -0.758 60.463 61.300 -0.132 0.000 1.017 81 I CB 2.461 40.431 38.000 -0.050 0.000 1.226 81 I HN 0.314 nan 8.210 nan 0.000 0.443 82 T N 1.960 116.427 114.554 -0.144 0.000 2.840 82 T HA 0.340 4.690 4.350 0.000 0.000 0.287 82 T C -1.127 173.591 174.700 0.031 0.000 0.991 82 T CA -0.346 61.747 62.100 -0.011 0.000 0.964 82 T CB 1.037 69.904 68.868 -0.001 0.000 0.954 82 T HN 0.498 nan 8.240 nan 0.000 0.438 83 D N 2.114 122.537 120.400 0.038 0.000 2.295 83 D HA 0.292 4.932 4.640 0.000 0.000 0.248 83 D C -0.285 176.072 176.300 0.094 0.000 1.154 83 D CA -0.287 53.738 54.000 0.042 0.000 0.857 83 D CB 0.764 41.589 40.800 0.042 0.000 1.117 83 D HN 0.475 nan 8.370 nan 0.000 0.468 84 c N 3.477 122.134 118.600 0.095 0.000 2.285 84 c HA 0.521 5.091 4.570 0.000 0.000 0.335 84 c C 0.728 174.926 174.090 0.180 0.000 1.267 84 c CA -0.736 55.670 56.329 0.128 0.000 1.762 84 c CB -0.374 42.147 42.510 0.017 0.000 2.365 84 c HN 0.472 nan 8.230 nan 0.000 0.527 85 R N 2.275 122.934 120.500 0.265 0.000 2.561 85 R HA 0.311 4.651 4.340 0.000 0.000 0.297 85 R C -0.456 175.995 176.300 0.251 0.000 0.969 85 R CA -0.347 55.891 56.100 0.230 0.000 0.879 85 R CB 1.000 31.378 30.300 0.129 0.000 1.178 85 R HN 0.775 nan 8.270 nan 0.000 0.445 86 E N 1.992 122.270 120.200 0.130 0.000 2.413 86 E HA 0.000 4.350 4.350 0.000 0.000 0.263 86 E C 0.055 176.624 176.600 -0.051 0.000 1.015 86 E CA 0.454 56.781 56.400 -0.123 0.000 0.916 86 E CB 0.899 30.497 29.700 -0.169 0.000 0.947 86 E HN 0.648 nan 8.360 nan 0.000 0.440 87 T N -0.608 113.899 114.554 -0.079 0.000 2.770 87 T HA 0.202 4.552 4.350 0.000 0.000 0.281 87 T C 1.350 176.029 174.700 -0.036 0.000 0.981 87 T CA -0.403 61.679 62.100 -0.031 0.000 0.955 87 T CB 1.121 69.974 68.868 -0.024 0.000 1.060 87 T HN 0.505 nan 8.240 nan 0.000 0.531 88 G N -0.171 108.619 108.800 -0.017 0.000 2.559 88 G HA2 -0.007 3.953 3.960 0.000 0.000 0.216 88 G HA3 -0.007 3.953 3.960 0.000 0.000 0.216 88 G C 1.025 175.911 174.900 -0.023 0.000 1.126 88 G CA 0.447 45.537 45.100 -0.016 0.000 0.778 88 G HN 0.830 nan 8.290 nan 0.000 0.543 89 S N -0.452 115.229 115.700 -0.031 0.000 2.601 89 S HA 0.450 4.920 4.470 0.000 0.000 0.244 89 S C 0.765 175.337 174.600 -0.046 0.000 1.001 89 S CA -0.285 57.897 58.200 -0.030 0.000 0.984 89 S CB 0.810 63.997 63.200 -0.021 0.000 0.842 89 S HN 0.169 nan 8.310 nan 0.000 0.474 90 S N 1.764 117.423 115.700 -0.068 0.000 2.477 90 S HA 0.682 5.152 4.470 0.000 0.000 0.261 90 S C -0.298 174.270 174.600 -0.054 0.000 1.197 90 S CA -0.271 57.873 58.200 -0.094 0.000 1.015 90 S CB 0.560 63.656 63.200 -0.174 0.000 1.077 90 S HN 0.613 nan 8.310 nan 0.000 0.505 91 K N -0.526 119.851 120.400 -0.038 0.000 4.798 91 K HA -0.096 4.224 4.320 0.000 0.000 0.625 91 K C -2.176 174.449 176.600 0.041 0.000 1.205 91 K CA -0.416 55.876 56.287 0.007 0.000 0.960 91 K CB -0.740 31.756 32.500 -0.007 0.000 1.143 91 K HN 0.603 nan 8.250 nan 0.000 0.461 92 Y N 6.796 127.081 120.300 -0.025 0.000 2.830 92 Y HA 0.329 4.879 4.550 0.000 0.000 0.371 92 Y C -1.883 174.014 175.900 -0.006 0.000 1.246 92 Y CA -1.531 56.562 58.100 -0.012 0.000 1.890 92 Y CB 0.306 38.765 38.460 -0.001 0.000 1.995 92 Y HN 0.512 nan 8.280 nan 0.000 0.430 93 P HA 0.098 nan 4.420 nan 0.000 0.214 93 P C -0.820 176.299 177.300 -0.301 0.000 1.144 93 P CA 0.644 63.428 63.100 -0.527 0.000 0.884 93 P CB 0.611 32.149 31.700 -0.270 0.000 0.784 94 N N 0.023 118.647 118.700 -0.127 0.000 2.479 94 N HA 0.225 4.965 4.740 0.000 0.000 0.261 94 N C -0.927 174.580 175.510 -0.006 0.000 0.979 94 N CA -0.315 52.709 53.050 -0.044 0.000 0.930 94 N CB 1.117 39.577 38.487 -0.045 0.000 1.172 94 N HN -0.001 nan 8.380 nan 0.000 0.499 95 C N 1.567 120.895 119.300 0.046 0.000 2.435 95 C HA 0.700 5.160 4.460 0.000 0.000 0.375 95 C C 0.915 175.861 174.990 -0.073 0.000 1.281 95 C CA -0.518 58.492 59.018 -0.014 0.000 1.963 95 C CB -0.315 27.503 27.740 0.129 0.000 2.490 95 C HN 0.740 nan 8.230 nan 0.000 0.557 96 A N 3.373 126.051 122.820 -0.236 0.000 2.331 96 A HA 0.804 5.124 4.320 0.000 0.000 0.320 96 A C -1.400 176.003 177.584 -0.302 0.000 1.138 96 A CA -0.298 51.651 52.037 -0.147 0.000 0.790 96 A CB 0.547 19.495 19.000 -0.086 0.000 1.206 96 A HN 0.820 nan 8.150 nan 0.000 0.470 97 Y N 0.822 121.147 120.300 0.042 0.000 2.462 97 Y HA 0.537 5.088 4.550 0.000 0.000 0.346 97 Y C 0.222 176.156 175.900 0.056 0.000 0.976 97 Y CA -0.745 57.386 58.100 0.052 0.000 1.044 97 Y CB 2.270 40.770 38.460 0.066 0.000 1.230 97 Y HN 0.712 nan 8.280 nan 0.000 0.455 98 K N 1.212 121.739 120.400 0.211 0.000 2.205 98 K HA 0.471 4.791 4.320 0.000 0.000 0.279 98 K C -0.912 175.785 176.600 0.161 0.000 1.027 98 K CA -0.094 56.280 56.287 0.146 0.000 0.932 98 K CB 0.837 33.396 32.500 0.098 0.000 1.032 98 K HN 0.617 nan 8.250 nan 0.000 0.466 99 T N 3.551 118.185 114.554 0.132 0.000 2.795 99 T HA 0.395 4.745 4.350 0.000 0.000 0.282 99 T C -0.892 173.854 174.700 0.076 0.000 0.980 99 T CA -0.552 61.623 62.100 0.126 0.000 1.012 99 T CB 1.243 70.190 68.868 0.132 0.000 0.936 99 T HN 0.608 nan 8.240 nan 0.000 0.457 100 T N 3.406 117.997 114.554 0.062 0.000 2.890 100 T HA 0.334 4.684 4.350 0.000 0.000 0.295 100 T C -0.538 174.174 174.700 0.020 0.000 0.993 100 T CA -0.691 61.431 62.100 0.038 0.000 0.979 100 T CB 1.671 70.565 68.868 0.044 0.000 0.967 100 T HN 0.441 nan 8.240 nan 0.000 0.441 101 Q N 2.422 122.223 119.800 0.001 0.000 2.288 101 Q HA 0.706 5.046 4.340 0.000 0.000 0.254 101 Q C -0.871 175.137 176.000 0.014 0.000 0.932 101 Q CA -0.205 55.597 55.803 -0.001 0.000 0.902 101 Q CB 0.798 29.520 28.738 -0.026 0.000 1.203 101 Q HN 0.875 nan 8.270 nan 0.000 0.415 102 A N 4.025 126.859 122.820 0.024 0.000 2.587 102 A HA 0.674 4.994 4.320 0.000 0.000 0.293 102 A C -1.352 176.249 177.584 0.028 0.000 1.087 102 A CA -0.968 51.084 52.037 0.026 0.000 0.692 102 A CB 1.519 20.538 19.000 0.032 0.000 1.291 102 A HN 0.845 nan 8.150 nan 0.000 0.407 103 N N 0.931 119.644 118.700 0.023 0.000 2.558 103 N HA 0.453 5.193 4.740 0.000 0.000 0.242 103 N C -0.891 174.623 175.510 0.007 0.000 0.979 103 N CA -0.321 52.735 53.050 0.010 0.000 0.931 103 N CB 1.154 39.642 38.487 0.002 0.000 1.122 103 N HN 0.522 nan 8.380 nan 0.000 0.508 104 K N 0.569 120.975 120.400 0.010 0.000 2.433 104 K HA 0.408 4.728 4.320 0.000 0.000 0.252 104 K C -0.799 175.800 176.600 -0.001 0.000 1.015 104 K CA -0.873 55.438 56.287 0.041 0.000 0.860 104 K CB 1.796 34.346 32.500 0.083 0.000 1.359 104 K HN 0.436 nan 8.250 nan 0.000 0.452 105 H N 1.460 120.551 119.070 0.035 0.000 2.652 105 H HA 0.201 4.757 4.556 0.000 0.000 0.349 105 H C 0.217 175.554 175.328 0.014 0.000 1.099 105 H CA -0.096 55.968 56.048 0.027 0.000 1.417 105 H CB 0.835 30.600 29.762 0.005 0.000 1.457 105 H HN 0.482 nan 8.280 nan 0.000 0.568 106 I N 0.276 120.909 120.570 0.104 0.000 2.676 106 I HA 0.501 4.672 4.170 0.000 0.000 0.309 106 I C -0.468 175.556 176.117 -0.154 0.000 0.990 106 I CA -0.889 60.394 61.300 -0.029 0.000 1.168 106 I CB 1.422 39.457 38.000 0.058 0.000 1.343 106 I HN 0.337 nan 8.210 nan 0.000 0.482 107 I N 5.040 125.376 120.570 -0.391 0.000 2.418 107 I HA 0.491 4.661 4.170 0.000 0.000 0.287 107 I C -0.566 175.251 176.117 -0.498 0.000 1.008 107 I CA -0.870 60.231 61.300 -0.332 0.000 1.104 107 I CB 1.964 39.807 38.000 -0.260 0.000 1.264 107 I HN 0.559 nan 8.210 nan 0.000 0.438 108 V N 2.620 122.349 119.914 -0.308 0.000 2.914 108 V HA 0.921 5.041 4.120 0.000 0.000 0.314 108 V C -0.119 175.876 176.094 -0.166 0.000 1.084 108 V CA -0.817 61.296 62.300 -0.312 0.000 0.963 108 V CB 1.710 33.352 31.823 -0.302 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 1.693 124.432 122.820 -0.135 0.000 2.309 109 A HA 0.748 5.068 4.320 0.000 0.000 0.298 109 A C -0.104 177.409 177.584 -0.119 0.000 1.165 109 A CA -0.297 51.727 52.037 -0.021 0.000 0.821 109 A CB 0.445 19.504 19.000 0.097 0.000 1.102 109 A HN 1.127 nan 8.150 nan 0.000 0.500 110 c N 1.525 120.043 118.600 -0.137 0.000 2.493 110 c HA 0.825 5.396 4.570 0.000 0.000 0.326 110 c C 0.099 173.918 174.090 -0.452 0.000 1.200 110 c CA -0.436 55.576 56.329 -0.528 0.000 1.739 110 c CB 0.783 42.651 42.510 -1.071 0.000 2.300 110 c HN 0.945 nan 8.230 nan 0.000 0.500 111 E N 0.336 120.282 120.200 -0.424 0.000 2.412 111 E HA 0.604 4.954 4.350 0.000 0.000 0.279 111 E C -0.321 176.309 176.600 0.050 0.000 0.984 111 E CA -0.332 56.048 56.400 -0.032 0.000 0.788 111 E CB 2.323 32.030 29.700 0.011 0.000 1.277 111 E HN 1.238 nan 8.360 nan 0.000 0.455 112 G N 1.787 110.703 108.800 0.195 0.000 2.655 112 G HA2 -0.151 3.809 3.960 0.000 0.000 0.680 112 G HA3 -0.151 3.809 3.960 0.000 0.000 0.680 112 G C -1.080 173.910 174.900 0.151 0.000 1.302 112 G CA -0.508 44.666 45.100 0.124 0.000 0.872 112 G HN 0.477 nan 8.290 nan 0.000 0.540 113 N N 1.289 120.038 118.700 0.082 0.000 2.690 113 N HA 0.478 5.218 4.740 0.000 0.000 0.255 113 N C -1.927 173.608 175.510 0.041 0.000 1.195 113 N CA -0.963 52.124 53.050 0.062 0.000 0.790 113 N CB 0.784 39.292 38.487 0.035 0.000 1.216 113 N HN 0.719 nan 8.380 nan 0.000 0.528 114 P HA 0.244 nan 4.420 nan 0.000 0.281 114 P C -1.097 176.255 177.300 0.086 0.000 1.249 114 P CA -0.340 62.792 63.100 0.053 0.000 0.810 114 P CB 0.921 32.639 31.700 0.030 0.000 1.008 115 Y N 2.641 122.905 120.300 -0.059 0.000 2.504 115 Y HA 0.381 4.931 4.550 0.000 0.000 0.351 115 Y C -0.108 175.726 175.900 -0.111 0.000 0.988 115 Y CA -0.442 57.607 58.100 -0.084 0.000 1.239 115 Y CB -0.028 38.369 38.460 -0.106 0.000 1.128 115 Y HN 0.244 nan 8.280 nan 0.000 0.525 116 V N 4.139 123.857 119.914 -0.327 0.000 3.130 116 V HA 0.733 4.853 4.120 0.000 0.000 0.310 116 V C -2.998 172.834 176.094 -0.436 0.000 1.158 116 V CA -3.250 58.861 62.300 -0.315 0.000 1.029 116 V CB 1.971 33.700 31.823 -0.155 0.000 1.057 116 V HN 0.513 nan 8.190 nan 0.000 0.436 117 P HA 0.288 nan 4.420 nan 0.000 0.271 117 P C 0.529 177.433 177.300 -0.660 0.000 1.220 117 P CA 0.266 62.907 63.100 -0.765 0.000 0.768 117 P CB 1.127 32.014 31.700 -1.355 0.000 0.848 118 V N 0.241 119.946 119.914 -0.349 0.000 3.572 118 V HA 0.305 4.425 4.120 0.000 0.000 0.260 118 V C 0.198 176.422 176.094 0.218 0.000 1.324 118 V CA 0.614 62.897 62.300 -0.029 0.000 1.068 118 V CB -0.639 31.186 31.823 0.003 0.000 0.837 118 V HN 0.486 nan 8.190 nan 0.000 0.450 119 H N -0.019 119.081 119.070 0.051 0.000 2.679 119 H HA 0.608 5.164 4.556 0.000 0.000 0.360 119 H C -1.604 173.841 175.328 0.196 0.000 1.105 119 H CA -1.766 54.386 56.048 0.172 0.000 1.196 119 H CB 1.743 31.547 29.762 0.069 0.000 1.636 119 H HN 0.206 nan 8.280 nan 0.000 0.531 120 F N 4.474 124.197 119.950 -0.379 0.000 2.404 120 F HA 0.195 4.722 4.527 0.000 0.000 0.358 120 F C 0.560 175.881 175.800 -0.799 0.000 1.120 120 F CA -0.065 57.623 58.000 -0.521 0.000 1.144 120 F CB 0.916 39.356 39.000 -0.932 0.000 1.133 120 F HN 0.785 nan 8.300 nan 0.000 0.495 121 D N 3.469 123.339 120.400 -0.882 0.000 2.369 121 D HA 0.403 5.043 4.640 0.000 0.000 0.231 121 D C -0.215 175.907 176.300 -0.296 0.000 0.967 121 D CA 1.082 54.760 54.000 -0.536 0.000 0.905 121 D CB 0.497 41.085 40.800 -0.354 0.000 1.044 121 D HN 0.616 nan 8.370 nan 0.000 0.487 122 A N -1.405 121.144 122.820 -0.451 0.000 2.456 122 A HA 0.621 4.941 4.320 0.000 0.000 0.294 122 A C -1.333 176.165 177.584 -0.144 0.000 1.057 122 A CA -0.628 51.315 52.037 -0.157 0.000 0.623 122 A CB 0.931 19.871 19.000 -0.100 0.000 1.338 122 A HN -0.067 nan 8.150 nan 0.000 0.464 123 S N -0.889 114.827 115.700 0.027 0.000 2.526 123 S HA 0.796 5.266 4.470 0.000 0.000 0.293 123 S C -0.330 174.298 174.600 0.047 0.000 1.092 123 S CA 0.009 58.250 58.200 0.069 0.000 0.980 123 S CB 1.633 64.918 63.200 0.142 0.000 1.048 123 S HN 1.788 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.954 119.914 0.067 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.334 62.300 0.056 0.000 1.235 124 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556