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 3dx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKTTQXPTSM DCAEGRAANL PcNHSTISGN EYXXXXXVYW YRQIHSQGPQ DATA SEQUENCE YIIHGLKNXX XXXXNETNEX XXXXXXMASL IIRKSSTLIL PHATLRDTAV DATA SEQUENCE YYcIVWGGYQ KVTFGTGTKL QVIPIQNPDP AVYQLRDSKS SDKSVcLFTD DATA SEQUENCE FDSQTNVSQS KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF DATA SEQUENCE NNSIIPEDTF FPSP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.028 0.000 1.274 2 A CA 0.000 52.046 52.037 0.014 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 K N 1.459 121.877 120.400 0.031 0.000 2.374 3 K HA 0.175 4.492 4.320 -0.004 0.000 0.196 3 K C 0.068 176.716 176.600 0.079 0.000 1.023 3 K CA 1.033 57.352 56.287 0.054 0.000 1.103 3 K CB 0.198 32.733 32.500 0.057 0.000 0.848 3 K HN 0.680 nan 8.250 nan 0.000 0.528 4 T N -1.888 112.702 114.554 0.059 0.000 2.888 4 T HA 0.446 4.794 4.350 -0.004 0.000 0.284 4 T C -0.271 174.463 174.700 0.057 0.000 1.017 4 T CA -0.745 61.400 62.100 0.075 0.000 1.022 4 T CB 2.091 70.976 68.868 0.029 0.000 1.013 4 T HN -0.181 nan 8.240 nan 0.000 0.465 5 T N 2.623 117.212 114.554 0.059 0.000 2.861 5 T HA 0.608 4.956 4.350 -0.004 0.000 0.287 5 T C -0.672 174.062 174.700 0.057 0.000 1.003 5 T CA -0.709 61.421 62.100 0.050 0.000 0.977 5 T CB 1.959 70.851 68.868 0.040 0.000 0.996 5 T HN 0.746 nan 8.240 nan 0.000 0.448 9 T N -2.168 112.418 114.554 0.052 0.000 2.821 9 T HA 0.154 4.501 4.350 -0.004 0.000 0.267 9 T C 0.811 175.539 174.700 0.047 0.000 1.046 9 T CA 1.466 63.594 62.100 0.048 0.000 1.139 9 T CB -0.258 68.635 68.868 0.042 0.000 0.871 9 T HN 0.783 nan 8.240 nan 0.000 0.454 10 S N -0.496 115.233 115.700 0.048 0.000 2.607 10 S HA 0.727 5.194 4.470 -0.004 0.000 0.273 10 S C -1.211 173.417 174.600 0.047 0.000 1.148 10 S CA -1.126 57.105 58.200 0.051 0.000 0.833 10 S CB 2.194 65.421 63.200 0.046 0.000 1.130 10 S HN 0.402 nan 8.310 nan 0.000 0.470 11 M N 1.904 121.532 119.600 0.047 0.000 2.294 11 M HA 0.367 4.845 4.480 -0.004 0.000 0.280 11 M C -2.303 174.015 176.300 0.029 0.000 1.085 11 M CA -0.290 55.031 55.300 0.033 0.000 0.969 11 M CB 1.918 34.535 32.600 0.028 0.000 1.770 11 M HN 0.804 nan 8.290 nan 0.000 0.485 12 D N 2.833 123.246 120.400 0.022 0.000 2.283 12 D HA 0.643 5.280 4.640 -0.004 0.000 0.248 12 D C -0.709 175.592 176.300 0.002 0.000 1.072 12 D CA 0.038 54.049 54.000 0.018 0.000 0.929 12 D CB 1.221 42.034 40.800 0.020 0.000 1.182 12 D HN 0.734 nan 8.370 nan 0.000 0.433 13 C N -0.861 118.438 119.300 -0.002 0.000 3.082 13 C HA 0.852 5.309 4.460 -0.004 0.000 0.324 13 C C -0.243 174.740 174.990 -0.012 0.000 1.210 13 C CA -1.215 57.793 59.018 -0.017 0.000 1.366 13 C CB 0.601 28.319 27.740 -0.036 0.000 1.756 13 C HN 0.642 nan 8.230 nan 0.000 0.485 14 A N 2.066 124.876 122.820 -0.017 0.000 2.409 14 A HA 0.492 4.810 4.320 -0.004 0.000 0.267 14 A C 0.383 177.959 177.584 -0.012 0.000 1.127 14 A CA 0.188 52.217 52.037 -0.014 0.000 0.795 14 A CB 0.198 19.189 19.000 -0.015 0.000 1.061 14 A HN 0.944 nan 8.150 nan 0.000 0.502 15 E N 2.019 122.214 120.200 -0.009 0.000 2.376 15 E HA 0.261 4.609 4.350 -0.004 0.000 0.266 15 E C 0.161 176.759 176.600 -0.004 0.000 1.009 15 E CA 0.267 56.664 56.400 -0.004 0.000 0.902 15 E CB 0.845 30.539 29.700 -0.010 0.000 0.972 15 E HN 0.682 nan 8.360 nan 0.000 0.439 16 G N 5.294 114.100 108.800 0.010 0.000 4.160 16 G HA2 0.260 4.217 3.960 -0.004 0.000 0.341 16 G HA3 0.260 4.217 3.960 -0.004 0.000 0.341 16 G C -0.098 174.829 174.900 0.045 0.000 1.510 16 G CA -0.600 44.519 45.100 0.032 0.000 1.011 16 G HN 0.507 nan 8.290 nan 0.000 0.491 17 R N 0.445 120.949 120.500 0.006 0.000 2.705 17 R HA 0.845 5.182 4.340 -0.004 0.000 0.246 17 R C 0.392 176.650 176.300 -0.070 0.000 1.142 17 R CA -0.559 55.528 56.100 -0.021 0.000 1.114 17 R CB 0.760 31.042 30.300 -0.030 0.000 1.256 17 R HN 0.203 nan 8.270 nan 0.000 0.536 18 A N 0.330 123.076 122.820 -0.125 0.000 2.511 18 A HA 0.439 4.756 4.320 -0.004 0.000 0.242 18 A C -0.075 177.432 177.584 -0.128 0.000 1.069 18 A CA 0.072 52.013 52.037 -0.160 0.000 0.763 18 A CB -0.242 18.649 19.000 -0.181 0.000 1.001 18 A HN 0.799 nan 8.150 nan 0.000 0.498 19 A N 3.296 126.030 122.820 -0.145 0.000 2.292 19 A HA 0.599 4.917 4.320 -0.004 0.000 0.319 19 A C -0.250 177.214 177.584 -0.200 0.000 1.206 19 A CA -0.727 51.220 52.037 -0.150 0.000 0.835 19 A CB 0.250 19.160 19.000 -0.151 0.000 1.164 19 A HN 0.853 nan 8.150 nan 0.000 0.505 20 N N 1.518 120.114 118.700 -0.173 0.000 2.511 20 N HA 0.504 5.242 4.740 -0.004 0.000 0.249 20 N C -1.414 173.986 175.510 -0.182 0.000 0.971 20 N CA -0.224 52.712 53.050 -0.190 0.000 0.938 20 N CB 1.398 39.806 38.487 -0.132 0.000 1.131 20 N HN 0.498 nan 8.380 nan 0.000 0.505 21 L N 4.102 125.158 121.223 -0.279 0.000 2.257 21 L HA 0.510 4.847 4.340 -0.004 0.000 0.290 21 L C -2.068 174.785 176.870 -0.029 0.000 1.044 21 L CA -1.586 53.146 54.840 -0.180 0.000 0.810 21 L CB 0.728 42.611 42.059 -0.294 0.000 1.193 21 L HN 0.387 nan 8.230 nan 0.000 0.425 22 P HA 0.288 nan 4.420 nan 0.000 0.290 22 P C -1.231 176.267 177.300 0.330 0.000 1.275 22 P CA -0.703 62.511 63.100 0.190 0.000 0.841 22 P CB 1.928 33.681 31.700 0.089 0.000 1.042 23 c N 3.190 121.984 118.600 0.323 0.000 2.535 23 c HA 0.449 5.016 4.570 -0.004 0.000 0.319 23 c C -0.581 173.546 174.090 0.062 0.000 1.171 23 c CA -0.466 56.007 56.329 0.239 0.000 1.394 23 c CB -0.037 42.664 42.510 0.319 0.000 1.990 23 c HN 0.586 nan 8.230 nan 0.000 0.466 24 N N 2.747 121.447 118.700 -0.001 0.000 2.438 24 N HA 0.576 5.314 4.740 -0.004 0.000 0.282 24 N C -1.323 174.136 175.510 -0.085 0.000 1.037 24 N CA -0.272 52.697 53.050 -0.135 0.000 0.942 24 N CB 0.723 39.178 38.487 -0.053 0.000 1.136 24 N HN 0.875 nan 8.380 nan 0.000 0.481 25 H N -1.460 117.634 119.070 0.039 0.000 2.643 25 H HA 0.164 4.718 4.556 -0.005 0.000 0.229 25 H C 0.054 175.402 175.328 0.033 0.000 1.410 25 H CA -0.816 55.252 56.048 0.033 0.000 1.458 25 H CB -0.120 29.664 29.762 0.036 0.000 1.792 25 H HN 0.423 nan 8.280 nan 0.000 0.563 26 S N 0.578 116.310 115.700 0.053 0.000 2.489 26 S HA -0.120 4.347 4.470 -0.004 0.000 0.228 26 S C 1.335 175.973 174.600 0.064 0.000 0.995 26 S CA 0.791 59.013 58.200 0.037 0.000 0.934 26 S CB -0.382 62.824 63.200 0.010 0.000 0.771 26 S HN 0.690 nan 8.310 nan 0.000 0.522 27 T N -0.437 114.165 114.554 0.079 0.000 3.243 27 T HA 0.445 4.793 4.350 -0.004 0.000 0.264 27 T C 0.193 174.939 174.700 0.077 0.000 1.000 27 T CA -0.613 61.526 62.100 0.066 0.000 0.901 27 T CB -0.606 68.292 68.868 0.051 0.000 1.083 27 T HN 0.446 nan 8.240 nan 0.000 0.559 28 I N 2.714 123.350 120.570 0.111 0.000 2.496 28 I HA 0.216 4.384 4.170 -0.004 0.000 0.285 28 I C 0.165 176.323 176.117 0.069 0.000 1.080 28 I CA -0.321 61.037 61.300 0.096 0.000 1.404 28 I CB 0.940 39.013 38.000 0.122 0.000 1.403 28 I HN 0.293 nan 8.210 nan 0.000 0.539 29 S N 4.984 120.714 115.700 0.051 0.000 2.589 29 S HA 0.501 4.968 4.470 -0.004 0.000 0.265 29 S C 0.717 175.344 174.600 0.046 0.000 1.342 29 S CA 0.127 58.350 58.200 0.040 0.000 1.005 29 S CB 1.248 64.465 63.200 0.027 0.000 0.909 29 S HN 1.134 nan 8.310 nan 0.000 0.555 30 G N 2.306 111.130 108.800 0.039 0.000 3.226 30 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.270 30 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.270 30 G C 0.225 175.155 174.900 0.050 0.000 1.592 30 G CA 0.293 45.412 45.100 0.032 0.000 1.055 30 G HN 0.938 nan 8.290 nan 0.000 0.582 31 N N 1.473 120.204 118.700 0.052 0.000 2.187 31 N HA 0.330 5.067 4.740 -0.004 0.000 0.212 31 N C 0.166 175.762 175.510 0.144 0.000 1.152 31 N CA 0.600 53.701 53.050 0.085 0.000 0.872 31 N CB 0.572 39.062 38.487 0.004 0.000 1.025 31 N HN 0.698 nan 8.380 nan 0.000 0.514 32 E N 0.527 120.810 120.200 0.138 0.000 2.200 32 E HA 0.138 4.485 4.350 -0.004 0.000 0.283 32 E C -0.694 176.104 176.600 0.331 0.000 1.015 32 E CA -0.604 55.900 56.400 0.174 0.000 0.819 32 E CB 0.754 30.509 29.700 0.092 0.000 1.081 32 E HN 0.168 nan 8.360 nan 0.000 0.397 40 Y N 1.501 121.882 120.300 0.135 0.000 2.477 40 Y HA 0.715 5.262 4.550 -0.005 0.000 0.347 40 Y C -0.919 175.009 175.900 0.047 0.000 0.981 40 Y CA -0.589 57.645 58.100 0.222 0.000 1.033 40 Y CB 2.296 40.943 38.460 0.312 0.000 1.245 40 Y HN 0.625 nan 8.280 nan 0.000 0.455 41 W N 2.573 123.977 121.300 0.174 0.000 2.600 41 W HA 0.600 5.258 4.660 -0.003 0.000 0.325 41 W C -1.362 175.153 176.519 -0.006 0.000 1.034 41 W CA -0.901 56.543 57.345 0.165 0.000 1.226 41 W CB 0.969 30.480 29.460 0.084 0.000 1.379 41 W HN 0.394 nan 8.180 nan 0.000 0.466 42 Y N 1.445 122.010 120.300 0.441 0.000 2.587 42 Y HA 0.662 5.210 4.550 -0.004 0.000 0.337 42 Y C 0.180 176.301 175.900 0.368 0.000 1.065 42 Y CA -1.492 56.839 58.100 0.384 0.000 1.126 42 Y CB 2.195 40.916 38.460 0.435 0.000 1.279 42 Y HN 0.276 nan 8.280 nan 0.000 0.489 43 R N 1.684 122.387 120.500 0.338 0.000 2.628 43 R HA 0.452 4.790 4.340 -0.004 0.000 0.288 43 R C -1.838 174.496 176.300 0.056 0.000 0.980 43 R CA -0.713 55.371 56.100 -0.026 0.000 0.891 43 R CB 1.875 32.024 30.300 -0.251 0.000 1.188 43 R HN 0.823 nan 8.270 nan 0.000 0.450 44 Q N 4.538 124.326 119.800 -0.020 0.000 2.310 44 Q HA 0.425 4.763 4.340 -0.004 0.000 0.270 44 Q C -1.411 174.581 176.000 -0.013 0.000 1.025 44 Q CA -0.665 55.171 55.803 0.056 0.000 0.772 44 Q CB 1.690 30.548 28.738 0.200 0.000 1.253 44 Q HN 0.625 nan 8.270 nan 0.000 0.450 45 I N 3.609 124.193 120.570 0.022 0.000 2.493 45 I HA 0.331 4.498 4.170 -0.004 0.000 0.298 45 I C 0.492 176.686 176.117 0.129 0.000 0.998 45 I CA -0.433 60.896 61.300 0.048 0.000 1.137 45 I CB 1.271 39.295 38.000 0.041 0.000 1.310 45 I HN 0.838 nan 8.210 nan 0.000 0.445 46 H N 2.656 121.728 119.070 0.003 0.000 1.452 46 H HA -0.302 4.253 4.556 -0.003 0.000 0.090 46 H C 1.219 176.551 175.328 0.007 0.000 2.811 46 H CA 1.391 57.444 56.048 0.008 0.000 1.901 46 H CB -0.174 29.593 29.762 0.008 0.000 2.257 46 H HN 0.724 nan 8.280 nan 0.000 0.961 47 S N 0.704 116.409 115.700 0.007 0.000 2.603 47 S HA 0.022 4.489 4.470 -0.004 0.000 0.229 47 S C 0.703 175.322 174.600 0.032 0.000 0.972 47 S CA 0.776 58.973 58.200 -0.004 0.000 0.935 47 S CB 0.070 63.259 63.200 -0.019 0.000 0.769 47 S HN 0.361 nan 8.310 nan 0.000 0.536 48 Q N 0.945 120.788 119.800 0.072 0.000 2.500 48 Q HA 0.475 4.813 4.340 -0.004 0.000 0.215 48 Q C 0.734 176.742 176.000 0.014 0.000 1.062 48 Q CA -0.092 55.739 55.803 0.047 0.000 0.996 48 Q CB 0.100 28.874 28.738 0.061 0.000 1.239 48 Q HN 0.510 nan 8.270 nan 0.000 0.578 49 G N 1.892 110.694 108.800 0.004 0.000 2.353 49 G HA2 0.160 4.117 3.960 -0.004 0.000 0.239 49 G HA3 0.160 4.117 3.960 -0.004 0.000 0.239 49 G C -2.239 172.671 174.900 0.016 0.000 1.295 49 G CA -0.793 44.297 45.100 -0.016 0.000 0.884 49 G HN 0.378 nan 8.290 nan 0.000 0.537 50 P HA 0.094 nan 4.420 nan 0.000 0.271 50 P C -0.306 177.125 177.300 0.218 0.000 1.226 50 P CA 0.050 63.205 63.100 0.093 0.000 0.765 50 P CB 0.903 32.591 31.700 -0.020 0.000 0.835 51 Q N 3.090 123.040 119.800 0.249 0.000 2.241 51 Q HA 0.286 4.624 4.340 -0.004 0.000 0.254 51 Q C -0.648 175.564 176.000 0.352 0.000 0.917 51 Q CA -1.036 54.937 55.803 0.282 0.000 0.919 51 Q CB 0.774 29.616 28.738 0.175 0.000 1.237 51 Q HN 0.429 nan 8.270 nan 0.000 0.434 52 Y N 3.244 123.641 120.300 0.162 0.000 2.702 52 Y HA 0.005 4.552 4.550 -0.006 0.000 0.336 52 Y C -0.070 175.788 175.900 -0.071 0.000 1.235 52 Y CA 0.609 58.556 58.100 -0.255 0.000 1.492 52 Y CB 0.520 38.883 38.460 -0.162 0.000 1.308 52 Y HN 0.784 nan 8.280 nan 0.000 0.589 53 I N 5.115 125.217 120.570 -0.780 0.000 3.345 53 I HA 0.252 4.419 4.170 -0.004 0.000 0.258 53 I C -0.154 175.478 176.117 -0.808 0.000 1.134 53 I CA 0.115 61.124 61.300 -0.485 0.000 1.457 53 I CB 0.605 38.527 38.000 -0.130 0.000 1.425 53 I HN 0.619 nan 8.210 nan 0.000 0.461 54 I N -0.498 119.498 120.570 -0.956 0.000 2.897 54 I HA 0.212 4.379 4.170 -0.004 0.000 0.299 54 I C -1.830 174.287 176.117 -0.001 0.000 1.527 54 I CA -0.654 60.418 61.300 -0.380 0.000 0.979 54 I CB 2.199 40.115 38.000 -0.140 0.000 1.360 54 I HN 0.178 nan 8.210 nan 0.000 0.495 55 H N 3.477 122.579 119.070 0.054 0.000 2.977 55 H HA 0.925 5.478 4.556 -0.005 0.000 0.350 55 H C -0.788 174.528 175.328 -0.020 0.000 1.238 55 H CA -0.235 55.801 56.048 -0.020 0.000 1.124 55 H CB 1.848 31.435 29.762 -0.292 0.000 1.866 55 H HN 0.837 nan 8.280 nan 0.000 0.550 56 G N 0.001 108.715 108.800 -0.144 0.000 2.818 56 G HA2 0.185 4.142 3.960 -0.004 0.000 0.109 56 G HA3 0.185 4.142 3.960 -0.004 0.000 0.109 56 G C -0.435 174.213 174.900 -0.420 0.000 1.206 56 G CA 0.135 45.106 45.100 -0.216 0.000 1.243 56 G HN 0.562 nan 8.290 nan 0.000 0.609 57 L N -0.204 120.571 121.223 -0.746 0.000 2.042 57 L HA 0.675 5.012 4.340 -0.004 0.000 0.204 57 L C 0.158 176.824 176.870 -0.341 0.000 1.130 57 L CA 1.591 55.914 54.840 -0.862 0.000 0.779 57 L CB -0.343 41.103 42.059 -1.021 0.000 0.918 57 L HN 0.469 nan 8.230 nan 0.000 0.450 58 K N 0.388 120.648 120.400 -0.234 0.000 2.636 58 K HA 0.397 4.715 4.320 -0.004 0.000 0.286 58 K C -1.659 174.891 176.600 -0.083 0.000 1.100 58 K CA -0.223 55.999 56.287 -0.107 0.000 0.991 58 K CB 0.850 33.308 32.500 -0.070 0.000 1.323 58 K HN 0.654 nan 8.250 nan 0.000 0.478 67 E N -0.311 119.844 120.200 -0.075 0.000 2.433 67 E HA 0.715 5.063 4.350 -0.004 0.000 0.278 67 E C -1.139 175.419 176.600 -0.070 0.000 0.976 67 E CA -0.712 55.641 56.400 -0.078 0.000 0.793 67 E CB 2.177 31.812 29.700 -0.109 0.000 1.311 67 E HN 0.731 nan 8.360 nan 0.000 0.460 68 T N 1.227 115.749 114.554 -0.054 0.000 2.889 68 T HA 0.547 4.894 4.350 -0.004 0.000 0.315 68 T C -0.738 173.953 174.700 -0.016 0.000 1.291 68 T CA -1.018 61.056 62.100 -0.042 0.000 1.028 68 T CB 1.547 70.393 68.868 -0.037 0.000 1.235 68 T HN 0.653 nan 8.240 nan 0.000 0.491 69 N N 0.114 118.810 118.700 -0.006 0.000 3.243 69 N HA 0.386 5.123 4.740 -0.004 0.000 0.280 69 N C -1.051 174.472 175.510 0.022 0.000 1.545 69 N CA -1.035 52.029 53.050 0.023 0.000 0.854 69 N CB 1.558 40.082 38.487 0.061 0.000 1.612 69 N HN 0.484 nan 8.380 nan 0.000 0.577 79 A N -0.469 122.333 122.820 -0.030 0.000 2.415 79 A HA 0.741 5.059 4.320 -0.004 0.000 0.294 79 A C -1.426 176.100 177.584 -0.098 0.000 1.019 79 A CA -0.251 51.736 52.037 -0.084 0.000 0.603 79 A CB 0.775 19.703 19.000 -0.120 0.000 1.382 79 A HN 0.032 nan 8.150 nan 0.000 0.483 80 S N -0.478 115.136 115.700 -0.143 0.000 2.570 80 S HA 0.808 5.276 4.470 -0.004 0.000 0.286 80 S C -1.649 172.842 174.600 -0.183 0.000 1.099 80 S CA -0.492 57.627 58.200 -0.136 0.000 0.913 80 S CB 1.443 64.570 63.200 -0.122 0.000 1.085 80 S HN 1.201 nan 8.310 nan 0.000 0.480 81 L N 4.545 125.682 121.223 -0.142 0.000 2.441 81 L HA 0.606 4.944 4.340 -0.004 0.000 0.270 81 L C -1.816 175.008 176.870 -0.078 0.000 0.973 81 L CA -0.434 54.324 54.840 -0.137 0.000 0.842 81 L CB 1.042 43.049 42.059 -0.087 0.000 1.239 81 L HN 0.690 nan 8.230 nan 0.000 0.406 82 I N 5.765 126.297 120.570 -0.063 0.000 2.404 82 I HA 0.463 4.631 4.170 -0.004 0.000 0.293 82 I C -0.034 176.100 176.117 0.027 0.000 0.992 82 I CA -0.471 60.812 61.300 -0.028 0.000 1.149 82 I CB 2.096 40.072 38.000 -0.040 0.000 1.315 82 I HN 0.535 nan 8.210 nan 0.000 0.446 83 I N 4.618 125.208 120.570 0.033 0.000 3.522 83 I HA 0.425 4.592 4.170 -0.004 0.000 0.292 83 I C 0.890 177.036 176.117 0.049 0.000 1.147 83 I CA -0.942 60.406 61.300 0.079 0.000 1.032 83 I CB 1.521 39.565 38.000 0.073 0.000 1.337 83 I HN 0.500 nan 8.210 nan 0.000 0.496 84 R N 0.317 120.854 120.500 0.061 0.000 2.312 84 R HA 0.171 4.508 4.340 -0.004 0.000 0.205 84 R C 1.125 177.535 176.300 0.185 0.000 0.904 84 R CA 0.192 56.364 56.100 0.121 0.000 1.052 84 R CB 0.100 30.459 30.300 0.099 0.000 1.014 84 R HN 0.394 nan 8.270 nan 0.000 0.503 85 K N 0.791 121.222 120.400 0.052 0.000 2.444 85 K HA 0.057 4.375 4.320 -0.004 0.000 0.193 85 K C 0.119 176.515 176.600 -0.340 0.000 1.024 85 K CA 0.351 56.610 56.287 -0.046 0.000 1.077 85 K CB 0.526 33.008 32.500 -0.029 0.000 0.833 85 K HN 0.090 nan 8.250 nan 0.000 0.517 86 S N -0.573 114.922 115.700 -0.342 0.000 2.588 86 S HA 0.534 5.001 4.470 -0.004 0.000 0.269 86 S C -0.795 173.763 174.600 -0.070 0.000 1.157 86 S CA -1.024 56.925 58.200 -0.419 0.000 0.824 86 S CB 2.005 65.109 63.200 -0.160 0.000 1.126 86 S HN 0.072 nan 8.310 nan 0.000 0.464 87 S N -0.047 115.725 115.700 0.120 0.000 2.607 87 S HA 0.875 5.342 4.470 -0.004 0.000 0.273 87 S C -1.183 173.566 174.600 0.249 0.000 1.148 87 S CA -0.815 57.564 58.200 0.299 0.000 0.833 87 S CB 1.672 65.215 63.200 0.572 0.000 1.130 87 S HN 0.880 nan 8.310 nan 0.000 0.470 88 T N 1.596 116.230 114.554 0.133 0.000 2.928 88 T HA 0.528 4.876 4.350 -0.004 0.000 0.296 88 T C -1.341 173.198 174.700 -0.269 0.000 1.000 88 T CA -0.434 61.646 62.100 -0.033 0.000 0.989 88 T CB 1.203 70.034 68.868 -0.062 0.000 1.005 88 T HN 0.684 nan 8.240 nan 0.000 0.442 89 L N 5.341 126.166 121.223 -0.663 0.000 2.292 89 L HA 0.654 4.991 4.340 -0.004 0.000 0.284 89 L C -0.978 175.563 176.870 -0.548 0.000 1.065 89 L CA -0.222 54.069 54.840 -0.915 0.000 0.806 89 L CB 0.352 41.323 42.059 -1.813 0.000 1.175 89 L HN 0.608 nan 8.230 nan 0.000 0.431 90 I N 6.833 127.166 120.570 -0.395 0.000 2.355 90 I HA 0.264 4.432 4.170 -0.004 0.000 0.288 90 I C -0.810 175.151 176.117 -0.260 0.000 0.999 90 I CA -0.533 60.595 61.300 -0.287 0.000 1.163 90 I CB 1.291 39.164 38.000 -0.212 0.000 1.316 90 I HN 0.478 nan 8.210 nan 0.000 0.454 91 L N 8.738 129.810 121.223 -0.251 0.000 2.272 91 L HA 0.316 4.653 4.340 -0.004 0.000 0.284 91 L C -1.299 175.468 176.870 -0.172 0.000 1.045 91 L CA -1.426 53.305 54.840 -0.183 0.000 0.842 91 L CB 0.889 42.844 42.059 -0.174 0.000 1.224 91 L HN 0.356 nan 8.230 nan 0.000 0.430 92 P HA -0.140 nan 4.420 nan 0.000 0.218 92 P C -0.044 176.912 177.300 -0.574 0.000 1.149 92 P CA 1.311 64.189 63.100 -0.370 0.000 0.817 92 P CB 0.152 31.636 31.700 -0.360 0.000 0.785 93 H N -0.902 118.144 119.070 -0.040 0.000 2.808 93 H HA 0.534 5.093 4.556 0.004 0.000 0.268 93 H C -0.496 174.818 175.328 -0.024 0.000 1.306 93 H CA -0.682 55.348 56.048 -0.030 0.000 1.565 93 H CB 0.582 30.332 29.762 -0.021 0.000 1.632 93 H HN 0.041 nan 8.280 nan 0.000 0.525 94 A N 2.584 125.430 122.820 0.043 0.000 2.451 94 A HA 0.406 4.723 4.320 -0.004 0.000 0.266 94 A C 0.821 178.428 177.584 0.039 0.000 1.119 94 A CA 0.085 52.136 52.037 0.024 0.000 0.786 94 A CB -0.215 18.778 19.000 -0.013 0.000 1.061 94 A HN 0.673 nan 8.150 nan 0.000 0.503 95 T N 0.076 114.657 114.554 0.044 0.000 2.919 95 T HA 0.496 4.843 4.350 -0.004 0.000 0.282 95 T C 0.926 175.648 174.700 0.035 0.000 1.020 95 T CA -0.807 61.314 62.100 0.034 0.000 0.994 95 T CB 0.392 69.281 68.868 0.034 0.000 1.180 95 T HN 0.139 nan 8.240 nan 0.000 0.566 96 L N 0.226 121.464 121.223 0.025 0.000 2.079 96 L HA 0.056 4.393 4.340 -0.004 0.000 0.210 96 L C 2.789 179.685 176.870 0.043 0.000 1.081 96 L CA 1.541 56.398 54.840 0.028 0.000 0.752 96 L CB -1.601 40.467 42.059 0.014 0.000 0.896 96 L HN 0.707 nan 8.230 nan 0.000 0.433 97 R N -0.343 120.183 120.500 0.042 0.000 2.193 97 R HA -0.130 4.208 4.340 -0.004 0.000 0.229 97 R C 1.314 177.657 176.300 0.072 0.000 1.110 97 R CA 0.868 56.997 56.100 0.048 0.000 0.988 97 R CB -0.242 30.082 30.300 0.041 0.000 0.871 97 R HN 0.404 nan 8.270 nan 0.000 0.458 98 D N 0.429 120.883 120.400 0.090 0.000 2.363 98 D HA -0.059 4.578 4.640 -0.004 0.000 0.226 98 D C 0.478 176.901 176.300 0.205 0.000 1.020 98 D CA 0.740 54.831 54.000 0.151 0.000 0.892 98 D CB 0.133 41.010 40.800 0.128 0.000 0.900 98 D HN 0.217 nan 8.370 nan 0.000 0.531 99 T N -0.827 113.809 114.554 0.136 0.000 2.761 99 T HA 0.584 4.931 4.350 -0.004 0.000 0.296 99 T C -0.092 174.673 174.700 0.108 0.000 0.934 99 T CA -0.442 61.745 62.100 0.144 0.000 1.091 99 T CB 1.558 70.483 68.868 0.094 0.000 0.896 99 T HN 0.061 nan 8.240 nan 0.000 0.515 100 A N 3.349 126.236 122.820 0.112 0.000 2.438 100 A HA 0.619 4.936 4.320 -0.004 0.000 0.301 100 A C -0.972 176.557 177.584 -0.091 0.000 1.101 100 A CA -0.869 51.137 52.037 -0.052 0.000 0.621 100 A CB 0.688 19.555 19.000 -0.222 0.000 1.350 100 A HN 0.891 nan 8.150 nan 0.000 0.496 101 V N 0.554 120.346 119.914 -0.202 0.000 2.509 101 V HA 0.484 4.602 4.120 -0.004 0.000 0.284 101 V C -1.191 174.635 176.094 -0.447 0.000 1.047 101 V CA 0.063 62.212 62.300 -0.251 0.000 0.952 101 V CB 0.651 32.300 31.823 -0.290 0.000 0.988 101 V HN 0.632 nan 8.190 nan 0.000 0.469 102 Y N 3.788 123.993 120.300 -0.157 0.000 2.326 102 Y HA 0.572 5.118 4.550 -0.007 0.000 0.331 102 Y C -0.508 175.375 175.900 -0.029 0.000 0.962 102 Y CA -0.653 57.486 58.100 0.064 0.000 1.167 102 Y CB 1.388 40.007 38.460 0.266 0.000 1.148 102 Y HN 0.536 nan 8.280 nan 0.000 0.463 103 Y N 1.923 122.451 120.300 0.379 0.000 2.330 103 Y HA 0.443 4.990 4.550 -0.005 0.000 0.336 103 Y C 0.017 175.902 175.900 -0.025 0.000 1.036 103 Y CA -1.018 57.217 58.100 0.225 0.000 1.125 103 Y CB 1.386 40.075 38.460 0.381 0.000 1.194 103 Y HN 0.602 nan 8.280 nan 0.000 0.469 104 c N 7.853 126.297 118.600 -0.260 0.000 2.264 104 c HA 0.821 5.388 4.570 -0.004 0.000 0.324 104 c C -0.229 173.664 174.090 -0.328 0.000 1.267 104 c CA -0.732 55.119 56.329 -0.796 0.000 1.618 104 c CB -2.016 39.742 42.510 -1.253 0.000 2.278 104 c HN 0.791 nan 8.230 nan 0.000 0.499 105 I N 5.323 125.751 120.570 -0.236 0.000 2.892 105 I HA 0.902 5.070 4.170 -0.004 0.000 0.306 105 I C -0.639 175.474 176.117 -0.007 0.000 1.078 105 I CA -0.731 60.454 61.300 -0.190 0.000 1.032 105 I CB 2.038 39.764 38.000 -0.456 0.000 1.229 105 I HN 0.504 nan 8.210 nan 0.000 0.435 106 V N 1.315 121.239 119.914 0.017 0.000 2.604 106 V HA 0.754 4.871 4.120 -0.004 0.000 0.305 106 V C -1.620 174.635 176.094 0.268 0.000 1.043 106 V CA -0.272 62.124 62.300 0.160 0.000 0.888 106 V CB 1.568 33.416 31.823 0.042 0.000 0.995 106 V HN 1.021 nan 8.190 nan 0.000 0.429 107 W N 3.073 124.470 121.300 0.163 0.000 3.372 107 W HA 0.770 5.427 4.660 -0.004 0.000 0.315 107 W C 0.234 176.847 176.519 0.156 0.000 1.223 107 W CA -0.074 57.315 57.345 0.073 0.000 1.202 107 W CB 2.183 31.576 29.460 -0.111 0.000 1.367 107 W HN 0.918 nan 8.180 nan 0.000 0.531 108 G N 1.995 110.475 108.800 -0.533 0.000 3.528 108 G HA2 0.491 4.449 3.960 -0.004 0.000 0.266 108 G HA3 0.491 4.449 3.960 -0.004 0.000 0.266 108 G C 0.173 174.538 174.900 -0.891 0.000 1.004 108 G CA 0.307 45.093 45.100 -0.523 0.000 0.853 108 G HN 1.513 nan 8.290 nan 0.000 0.501 109 G N -1.384 106.318 108.800 -1.830 0.000 2.539 109 G HA2 0.278 4.235 3.960 -0.004 0.000 0.686 109 G HA3 0.278 4.235 3.960 -0.004 0.000 0.686 109 G C -0.102 174.548 174.900 -0.417 0.000 1.258 109 G CA -0.047 44.236 45.100 -1.363 0.000 0.846 109 G HN 1.209 nan 8.290 nan 0.000 0.647 110 Y N -1.062 119.178 120.300 -0.099 0.000 2.769 110 Y HA -0.340 4.207 4.550 -0.004 0.000 0.487 110 Y C 1.522 177.527 175.900 0.176 0.000 1.131 110 Y CA 3.236 61.375 58.100 0.064 0.000 2.888 110 Y CB -1.109 37.330 38.460 -0.034 0.000 0.920 110 Y HN 0.973 nan 8.280 nan 0.000 0.553 111 Q N 2.551 122.498 119.800 0.245 0.000 2.584 111 Q HA 0.129 4.466 4.340 -0.004 0.000 0.218 111 Q C 0.481 176.647 176.000 0.276 0.000 1.079 111 Q CA 0.602 56.518 55.803 0.188 0.000 1.008 111 Q CB 0.311 29.161 28.738 0.188 0.000 1.267 111 Q HN 0.600 nan 8.270 nan 0.000 0.586 112 K N -1.230 119.229 120.400 0.098 0.000 2.156 112 K HA 0.292 4.609 4.320 -0.004 0.000 0.242 112 K C -0.439 176.146 176.600 -0.026 0.000 1.033 112 K CA -0.502 55.782 56.287 -0.006 0.000 0.878 112 K CB 0.339 32.814 32.500 -0.042 0.000 1.057 112 K HN 0.181 nan 8.250 nan 0.000 0.505 113 V N 0.972 120.738 119.914 -0.245 0.000 2.513 113 V HA 0.275 4.393 4.120 -0.004 0.000 0.299 113 V C -0.668 175.277 176.094 -0.249 0.000 1.035 113 V CA -0.567 61.520 62.300 -0.355 0.000 0.889 113 V CB 1.971 33.370 31.823 -0.707 0.000 0.988 113 V HN 0.939 nan 8.190 nan 0.000 0.440 114 T N 5.270 119.670 114.554 -0.256 0.000 2.841 114 T HA 0.635 4.982 4.350 -0.004 0.000 0.283 114 T C -0.898 173.621 174.700 -0.302 0.000 1.000 114 T CA -0.143 61.864 62.100 -0.154 0.000 0.977 114 T CB 0.978 69.805 68.868 -0.069 0.000 0.979 114 T HN 0.268 nan 8.240 nan 0.000 0.446 115 F N 1.171 121.020 119.950 -0.168 0.000 2.422 115 F HA 0.646 5.170 4.527 -0.005 0.000 0.333 115 F C 1.116 176.874 175.800 -0.070 0.000 1.095 115 F CA -0.342 57.550 58.000 -0.180 0.000 1.038 115 F CB 1.447 40.217 39.000 -0.383 0.000 1.156 115 F HN 0.716 nan 8.300 nan 0.000 0.483 116 G N 0.286 109.188 108.800 0.170 0.000 3.182 116 G HA2 0.158 4.116 3.960 -0.004 0.000 0.167 116 G HA3 0.158 4.116 3.960 -0.004 0.000 0.167 116 G C 0.781 175.878 174.900 0.328 0.000 1.537 116 G CA 0.385 45.596 45.100 0.185 0.000 1.046 116 G HN 0.565 nan 8.290 nan 0.000 0.580 117 T N -1.453 113.272 114.554 0.285 0.000 2.953 117 T HA 0.254 4.602 4.350 -0.004 0.000 0.247 117 T C 1.723 176.548 174.700 0.209 0.000 1.029 117 T CA 1.815 64.054 62.100 0.232 0.000 1.144 117 T CB -0.550 68.391 68.868 0.122 0.000 0.870 117 T HN 0.496 nan 8.240 nan 0.000 0.446 118 G N 0.254 109.033 108.800 -0.035 0.000 2.583 118 G HA2 0.354 4.312 3.960 -0.004 0.000 0.214 118 G HA3 0.354 4.312 3.960 -0.004 0.000 0.214 118 G C -0.405 174.492 174.900 -0.004 0.000 2.072 118 G CA 0.112 45.219 45.100 0.013 0.000 0.745 118 G HN 0.426 nan 8.290 nan 0.000 0.762 119 T N 1.041 115.597 114.554 0.003 0.000 2.847 119 T HA 0.469 4.816 4.350 -0.004 0.000 0.291 119 T C -0.527 174.236 174.700 0.105 0.000 0.998 119 T CA -0.461 61.688 62.100 0.082 0.000 0.967 119 T CB 1.584 70.547 68.868 0.158 0.000 0.954 119 T HN 0.419 nan 8.240 nan 0.000 0.441 120 K N 1.476 121.913 120.400 0.062 0.000 3.777 120 K HA -0.195 4.122 4.320 -0.004 0.000 0.276 120 K C -0.418 176.251 176.600 0.116 0.000 0.877 120 K CA -0.029 56.306 56.287 0.080 0.000 0.724 120 K CB -0.904 31.624 32.500 0.046 0.000 1.589 120 K HN 0.410 nan 8.250 nan 0.000 0.444 121 L N 1.424 122.760 121.223 0.189 0.000 2.307 121 L HA 0.212 4.550 4.340 -0.004 0.000 0.282 121 L C -0.339 176.605 176.870 0.125 0.000 1.051 121 L CA 0.325 55.257 54.840 0.153 0.000 0.804 121 L CB 1.271 43.445 42.059 0.191 0.000 1.197 121 L HN 0.182 nan 8.230 nan 0.000 0.431 122 Q N 5.040 124.886 119.800 0.076 0.000 2.303 122 Q HA 0.412 4.750 4.340 -0.004 0.000 0.267 122 Q C -1.230 174.796 176.000 0.044 0.000 1.011 122 Q CA -0.844 54.997 55.803 0.064 0.000 0.740 122 Q CB 2.246 31.018 28.738 0.057 0.000 1.250 122 Q HN 0.463 nan 8.270 nan 0.000 0.458 123 V N 3.958 123.898 119.914 0.043 0.000 2.488 123 V HA 0.249 4.366 4.120 -0.004 0.000 0.277 123 V C 0.139 176.243 176.094 0.016 0.000 1.046 123 V CA -0.245 62.070 62.300 0.024 0.000 0.986 123 V CB 0.646 32.484 31.823 0.026 0.000 0.989 123 V HN 0.616 nan 8.190 nan 0.000 0.475 124 I N 7.402 127.976 120.570 0.006 0.000 2.378 124 I HA 0.476 4.643 4.170 -0.004 0.000 0.291 124 I C -2.250 173.856 176.117 -0.018 0.000 0.992 124 I CA -2.740 58.560 61.300 -0.001 0.000 1.154 124 I CB 1.814 39.818 38.000 0.007 0.000 1.315 124 I HN 0.429 nan 8.210 nan 0.000 0.448 125 P HA 0.396 nan 4.420 nan 0.000 0.284 125 P C -0.617 176.644 177.300 -0.065 0.000 1.258 125 P CA -0.600 62.464 63.100 -0.059 0.000 0.824 125 P CB 1.713 33.358 31.700 -0.092 0.000 1.038 126 I N 2.572 123.102 120.570 -0.066 0.000 2.365 126 I HA 0.182 4.350 4.170 -0.004 0.000 0.291 126 I C 0.784 176.840 176.117 -0.102 0.000 1.004 126 I CA 0.012 61.273 61.300 -0.064 0.000 1.311 126 I CB 0.590 38.565 38.000 -0.042 0.000 1.401 126 I HN 0.217 nan 8.210 nan 0.000 0.491 127 Q N 4.051 123.790 119.800 -0.102 0.000 2.241 127 Q HA 0.349 4.687 4.340 -0.004 0.000 0.262 127 Q C -0.432 175.517 176.000 -0.084 0.000 1.014 127 Q CA -0.773 54.948 55.803 -0.137 0.000 0.885 127 Q CB 1.042 29.689 28.738 -0.152 0.000 1.311 127 Q HN 0.537 nan 8.270 nan 0.000 0.461 128 N N 0.843 119.494 118.700 -0.082 0.000 2.800 128 N HA 0.319 5.057 4.740 -0.004 0.000 0.240 128 N C -2.465 173.037 175.510 -0.014 0.000 1.096 128 N CA -1.055 51.977 53.050 -0.031 0.000 0.877 128 N CB 0.566 39.045 38.487 -0.013 0.000 1.138 128 N HN 0.190 nan 8.380 nan 0.000 0.509 129 P HA 0.294 nan 4.420 nan 0.000 0.276 129 P C -1.052 176.267 177.300 0.032 0.000 1.244 129 P CA -0.188 62.913 63.100 0.000 0.000 0.801 129 P CB 0.886 32.597 31.700 0.020 0.000 1.006 130 D N 0.454 120.881 120.400 0.044 0.000 2.978 130 D HA 0.182 4.819 4.640 -0.004 0.000 0.268 130 D C -2.660 173.696 176.300 0.093 0.000 1.252 130 D CA -1.699 52.345 54.000 0.072 0.000 0.771 130 D CB 0.253 41.106 40.800 0.089 0.000 1.361 130 D HN 0.121 nan 8.370 nan 0.000 0.558 131 P HA 0.404 nan 4.420 nan 0.000 0.267 131 P C -0.814 176.534 177.300 0.080 0.000 1.205 131 P CA -0.153 63.026 63.100 0.132 0.000 0.765 131 P CB 1.441 33.275 31.700 0.224 0.000 0.828 132 A N 2.988 125.789 122.820 -0.032 0.000 2.606 132 A HA 0.601 4.919 4.320 -0.004 0.000 0.293 132 A C -1.334 175.913 177.584 -0.562 0.000 1.082 132 A CA -0.602 51.200 52.037 -0.391 0.000 0.685 132 A CB 1.578 20.262 19.000 -0.527 0.000 1.284 132 A HN 0.252 nan 8.150 nan 0.000 0.408 133 V N 2.013 121.380 119.914 -0.912 0.000 2.376 133 V HA 0.467 4.585 4.120 -0.004 0.000 0.287 133 V C -1.327 174.439 176.094 -0.546 0.000 1.015 133 V CA -0.314 61.604 62.300 -0.636 0.000 0.834 133 V CB 0.284 31.726 31.823 -0.635 0.000 1.001 133 V HN 0.722 nan 8.190 nan 0.000 0.428 134 Y N 1.994 122.264 120.300 -0.049 0.000 2.496 134 Y HA 0.582 5.129 4.550 -0.004 0.000 0.331 134 Y C 0.372 176.311 175.900 0.065 0.000 1.140 134 Y CA -0.843 57.247 58.100 -0.017 0.000 1.166 134 Y CB 1.384 39.844 38.460 0.001 0.000 1.249 134 Y HN 0.529 nan 8.280 nan 0.000 0.479 135 Q N 1.770 121.709 119.800 0.232 0.000 2.290 135 Q HA 0.560 4.898 4.340 -0.004 0.000 0.259 135 Q C -1.959 174.135 176.000 0.156 0.000 0.941 135 Q CA -0.787 55.129 55.803 0.188 0.000 0.912 135 Q CB 0.850 29.674 28.738 0.142 0.000 1.244 135 Q HN 0.597 nan 8.270 nan 0.000 0.441 136 L N 3.556 124.869 121.223 0.150 0.000 2.329 136 L HA 0.537 4.874 4.340 -0.004 0.000 0.279 136 L C -0.293 176.628 176.870 0.085 0.000 1.014 136 L CA -0.532 54.368 54.840 0.100 0.000 0.814 136 L CB 1.524 43.638 42.059 0.092 0.000 1.257 136 L HN 0.532 nan 8.230 nan 0.000 0.424 137 R N 1.075 121.610 120.500 0.057 0.000 2.486 137 R HA 0.284 4.622 4.340 -0.004 0.000 0.286 137 R C -0.586 175.730 176.300 0.027 0.000 0.999 137 R CA -0.873 55.255 56.100 0.047 0.000 0.993 137 R CB 1.241 31.565 30.300 0.040 0.000 1.084 137 R HN 0.605 nan 8.270 nan 0.000 0.487 138 D N 0.416 120.828 120.400 0.020 0.000 2.423 138 D HA -0.052 4.585 4.640 -0.004 0.000 0.238 138 D C 0.646 176.947 176.300 0.001 0.000 1.142 138 D CA 0.467 54.468 54.000 0.001 0.000 0.884 138 D CB 1.143 41.941 40.800 -0.004 0.000 1.199 138 D HN 0.336 nan 8.370 nan 0.000 0.438 139 S N 2.278 117.973 115.700 -0.007 0.000 2.406 139 S HA -0.110 4.357 4.470 -0.004 0.000 0.228 139 S C 1.624 176.221 174.600 -0.004 0.000 1.020 139 S CA 0.927 59.123 58.200 -0.006 0.000 0.965 139 S CB 0.093 63.286 63.200 -0.011 0.000 0.798 139 S HN 0.473 nan 8.310 nan 0.000 0.488 140 K N 0.030 120.427 120.400 -0.006 0.000 1.973 140 K HA 0.033 4.350 4.320 -0.004 0.000 0.210 140 K C 2.029 178.630 176.600 0.001 0.000 1.045 140 K CA 1.567 57.852 56.287 -0.004 0.000 0.937 140 K CB -0.319 32.177 32.500 -0.006 0.000 0.721 140 K HN 0.281 nan 8.250 nan 0.000 0.438 141 S N -0.740 114.963 115.700 0.005 0.000 5.689 141 S HA -0.000 4.467 4.470 -0.004 0.000 0.127 141 S C -0.831 173.776 174.600 0.012 0.000 1.086 141 S CA 0.031 58.235 58.200 0.006 0.000 1.406 141 S CB 0.284 63.486 63.200 0.003 0.000 2.070 141 S HN 0.319 nan 8.310 nan 0.000 0.631 142 S N 2.547 118.257 115.700 0.017 0.000 2.486 142 S HA 0.576 5.043 4.470 -0.004 0.000 0.144 142 S C -1.857 172.762 174.600 0.030 0.000 1.542 142 S CA -0.074 58.138 58.200 0.020 0.000 1.262 142 S CB 0.617 63.828 63.200 0.017 0.000 1.462 142 S HN 0.621 nan 8.310 nan 0.000 0.381 143 D N -0.013 120.409 120.400 0.035 0.000 3.279 143 D HA 0.011 4.648 4.640 -0.004 0.000 0.170 143 D C -0.849 175.486 176.300 0.058 0.000 1.215 143 D CA -0.483 53.548 54.000 0.052 0.000 1.618 143 D CB -1.299 39.530 40.800 0.050 0.000 1.028 143 D HN 0.411 nan 8.370 nan 0.000 0.783 144 K N 0.577 121.014 120.400 0.062 0.000 5.530 144 K HA -0.045 4.272 4.320 -0.004 0.000 0.493 144 K C -0.358 176.282 176.600 0.065 0.000 1.192 144 K CA 1.503 57.821 56.287 0.053 0.000 1.270 144 K CB -1.180 31.332 32.500 0.021 0.000 1.888 144 K HN 0.812 nan 8.250 nan 0.000 0.326 145 S N 0.003 115.764 115.700 0.102 0.000 2.656 145 S HA 0.816 5.284 4.470 -0.004 0.000 0.273 145 S C -0.827 173.885 174.600 0.186 0.000 1.168 145 S CA -0.904 57.373 58.200 0.129 0.000 0.817 145 S CB 2.792 66.084 63.200 0.152 0.000 1.146 145 S HN 0.215 nan 8.310 nan 0.000 0.475 146 V N 0.004 120.046 119.914 0.213 0.000 3.087 146 V HA 0.577 4.694 4.120 -0.004 0.000 0.306 146 V C -0.952 175.348 176.094 0.344 0.000 1.187 146 V CA -0.662 61.815 62.300 0.296 0.000 0.999 146 V CB 2.037 33.968 31.823 0.181 0.000 1.049 146 V HN 1.250 nan 8.190 nan 0.000 0.431 147 c N 3.904 122.780 118.600 0.460 0.000 2.351 147 c HA 0.715 5.282 4.570 -0.004 0.000 0.326 147 c C -0.293 174.121 174.090 0.539 0.000 1.272 147 c CA -0.602 56.014 56.329 0.478 0.000 1.650 147 c CB 0.744 43.584 42.510 0.551 0.000 2.257 147 c HN 0.659 nan 8.230 nan 0.000 0.505 148 L N 4.607 126.067 121.223 0.394 0.000 2.316 148 L HA 0.599 4.937 4.340 -0.004 0.000 0.280 148 L C -0.886 176.081 176.870 0.161 0.000 1.006 148 L CA -0.174 54.859 54.840 0.321 0.000 0.836 148 L CB 0.435 42.668 42.059 0.289 0.000 1.221 148 L HN 0.613 nan 8.230 nan 0.000 0.418 149 F N 5.055 124.847 119.950 -0.264 0.000 2.391 149 F HA 0.711 5.237 4.527 -0.002 0.000 0.359 149 F C -0.112 175.670 175.800 -0.031 0.000 1.122 149 F CA -0.162 57.522 58.000 -0.527 0.000 1.120 149 F CB 0.944 39.040 39.000 -1.508 0.000 1.142 149 F HN 0.601 nan 8.300 nan 0.000 0.483 150 T N 3.544 118.016 114.554 -0.136 0.000 2.816 150 T HA 0.390 4.738 4.350 -0.004 0.000 0.299 150 T C -0.884 173.666 174.700 -0.251 0.000 1.230 150 T CA -0.307 61.657 62.100 -0.227 0.000 1.007 150 T CB 1.104 69.973 68.868 0.002 0.000 1.289 150 T HN 0.533 nan 8.240 nan 0.000 0.508 151 D N -0.059 120.118 120.400 -0.372 0.000 3.076 151 D HA -0.129 4.508 4.640 -0.004 0.000 0.218 151 D C -0.096 176.064 176.300 -0.234 0.000 1.156 151 D CA 1.525 55.388 54.000 -0.229 0.000 0.921 151 D CB -2.144 38.665 40.800 0.014 0.000 1.113 151 D HN 0.524 nan 8.370 nan 0.000 0.418 152 F N 0.319 120.111 119.950 -0.264 0.000 2.380 152 F HA 0.436 4.963 4.527 -0.001 0.000 0.325 152 F C 1.004 176.718 175.800 -0.144 0.000 1.136 152 F CA -1.282 56.590 58.000 -0.213 0.000 1.171 152 F CB 0.579 39.367 39.000 -0.354 0.000 1.230 152 F HN -0.133 nan 8.300 nan 0.000 0.554 153 D N 0.794 121.290 120.400 0.160 0.000 2.344 153 D HA 0.025 4.662 4.640 -0.004 0.000 0.244 153 D C 0.355 176.757 176.300 0.169 0.000 1.134 153 D CA -0.295 53.753 54.000 0.080 0.000 0.930 153 D CB 1.702 42.540 40.800 0.063 0.000 1.175 153 D HN 0.628 nan 8.370 nan 0.000 0.437 154 S N 0.655 116.400 115.700 0.075 0.000 2.555 154 S HA -0.090 4.378 4.470 -0.004 0.000 0.230 154 S C 1.557 176.219 174.600 0.104 0.000 0.978 154 S CA 0.218 58.475 58.200 0.095 0.000 0.934 154 S CB 0.035 63.249 63.200 0.024 0.000 0.766 154 S HN 0.453 nan 8.310 nan 0.000 0.533 155 Q N 0.970 120.825 119.800 0.091 0.000 2.311 155 Q HA 0.072 4.410 4.340 -0.004 0.000 0.203 155 Q C 0.527 176.574 176.000 0.077 0.000 0.954 155 Q CA 0.625 56.471 55.803 0.072 0.000 0.885 155 Q CB -0.561 28.210 28.738 0.055 0.000 0.963 155 Q HN 0.342 nan 8.270 nan 0.000 0.471 156 T N 2.642 117.260 114.554 0.106 0.000 2.870 156 T HA 0.143 4.490 4.350 -0.004 0.000 0.300 156 T C 0.189 174.879 174.700 -0.016 0.000 0.989 156 T CA -0.098 62.022 62.100 0.034 0.000 1.139 156 T CB 0.332 69.190 68.868 -0.016 0.000 0.920 156 T HN 0.045 nan 8.240 nan 0.000 0.537 157 N N 1.865 120.553 118.700 -0.020 0.000 2.362 157 N HA 0.379 5.116 4.740 -0.004 0.000 0.298 157 N C -0.907 174.604 175.510 0.002 0.000 1.048 157 N CA -0.460 52.592 53.050 0.003 0.000 0.858 157 N CB 2.197 40.706 38.487 0.035 0.000 1.218 157 N HN 0.370 nan 8.380 nan 0.000 0.488 158 V N 1.518 121.457 119.914 0.042 0.000 2.432 158 V HA 0.331 4.448 4.120 -0.004 0.000 0.275 158 V C 0.326 176.488 176.094 0.114 0.000 1.043 158 V CA -0.068 62.313 62.300 0.135 0.000 0.925 158 V CB 1.205 33.183 31.823 0.258 0.000 0.985 158 V HN 0.648 nan 8.190 nan 0.000 0.466 159 S N 4.457 120.211 115.700 0.091 0.000 2.646 159 S HA 0.452 4.919 4.470 -0.004 0.000 0.276 159 S C -0.347 174.274 174.600 0.036 0.000 1.222 159 S CA -0.592 57.638 58.200 0.050 0.000 1.014 159 S CB 1.164 64.378 63.200 0.023 0.000 0.991 159 S HN 0.869 nan 8.310 nan 0.000 0.533 160 Q N 2.018 121.828 119.800 0.017 0.000 2.304 160 Q HA 0.175 4.513 4.340 -0.004 0.000 0.260 160 Q C -0.040 175.935 176.000 -0.041 0.000 0.965 160 Q CA -0.065 55.735 55.803 -0.006 0.000 0.898 160 Q CB 1.238 29.977 28.738 0.000 0.000 1.196 160 Q HN 0.788 nan 8.270 nan 0.000 0.402 161 S N 1.911 117.563 115.700 -0.081 0.000 2.533 161 S HA 0.117 4.584 4.470 -0.004 0.000 0.282 161 S C 0.627 175.168 174.600 -0.098 0.000 1.304 161 S CA -0.286 57.848 58.200 -0.111 0.000 1.063 161 S CB 0.877 63.971 63.200 -0.177 0.000 0.881 161 S HN 0.514 nan 8.310 nan 0.000 0.493 162 K N 0.789 121.140 120.400 -0.082 0.000 2.426 162 K HA 0.084 4.401 4.320 -0.004 0.000 0.193 162 K C 0.125 176.671 176.600 -0.090 0.000 1.028 162 K CA 0.099 56.342 56.287 -0.072 0.000 1.047 162 K CB 0.150 32.620 32.500 -0.051 0.000 0.821 162 K HN 0.659 nan 8.250 nan 0.000 0.513 163 D N 0.387 120.719 120.400 -0.114 0.000 2.346 163 D HA 0.034 4.671 4.640 -0.004 0.000 0.260 163 D C 0.316 176.489 176.300 -0.211 0.000 1.252 163 D CA 0.289 54.205 54.000 -0.140 0.000 0.895 163 D CB 1.340 42.059 40.800 -0.134 0.000 1.097 163 D HN -0.088 nan 8.370 nan 0.000 0.489 164 S N 2.835 118.423 115.700 -0.186 0.000 2.402 164 S HA -0.145 4.322 4.470 -0.004 0.000 0.229 164 S C 1.160 175.529 174.600 -0.386 0.000 1.021 164 S CA 0.788 58.863 58.200 -0.208 0.000 0.974 164 S CB 0.076 63.210 63.200 -0.111 0.000 0.800 164 S HN 0.554 nan 8.310 nan 0.000 0.484 165 D N 0.489 120.657 120.400 -0.388 0.000 2.219 165 D HA 0.001 4.638 4.640 -0.004 0.000 0.205 165 D C 0.193 175.897 176.300 -0.993 0.000 0.970 165 D CA 0.470 54.150 54.000 -0.533 0.000 0.851 165 D CB 0.107 40.735 40.800 -0.288 0.000 0.943 165 D HN 0.144 nan 8.370 nan 0.000 0.488 166 V N 1.063 120.489 119.914 -0.814 0.000 2.546 166 V HA 0.144 4.262 4.120 -0.004 0.000 0.284 166 V C -0.740 174.740 176.094 -1.024 0.000 1.050 166 V CA -0.439 61.345 62.300 -0.860 0.000 0.981 166 V CB 0.524 32.101 31.823 -0.410 0.000 0.990 166 V HN 0.038 nan 8.190 nan 0.000 0.474 167 Y N 4.738 124.590 120.300 -0.745 0.000 2.328 167 Y HA 0.665 5.212 4.550 -0.004 0.000 0.336 167 Y C 0.050 175.558 175.900 -0.652 0.000 0.960 167 Y CA -0.873 56.729 58.100 -0.831 0.000 1.134 167 Y CB 1.220 38.777 38.460 -1.504 0.000 1.166 167 Y HN 0.411 nan 8.280 nan 0.000 0.464 168 I N 3.550 123.984 120.570 -0.227 0.000 2.406 168 I HA 0.350 4.518 4.170 -0.004 0.000 0.290 168 I C 0.231 176.379 176.117 0.053 0.000 0.999 168 I CA -0.878 60.369 61.300 -0.089 0.000 1.124 168 I CB 2.084 40.009 38.000 -0.125 0.000 1.289 168 I HN 0.651 nan 8.210 nan 0.000 0.441 169 T N 0.567 115.237 114.554 0.194 0.000 2.816 169 T HA 0.219 4.566 4.350 -0.004 0.000 0.282 169 T C -0.045 174.783 174.700 0.215 0.000 0.993 169 T CA -0.692 61.543 62.100 0.224 0.000 0.994 169 T CB 1.567 70.614 68.868 0.299 0.000 1.025 169 T HN 0.414 nan 8.240 nan 0.000 0.529 170 D N 0.291 120.799 120.400 0.180 0.000 2.360 170 D HA 0.171 4.808 4.640 -0.004 0.000 0.242 170 D C 0.262 176.684 176.300 0.204 0.000 1.184 170 D CA -0.430 53.671 54.000 0.168 0.000 0.930 170 D CB 0.878 41.754 40.800 0.127 0.000 1.161 170 D HN 0.759 nan 8.370 nan 0.000 0.447 171 K N -0.046 120.478 120.400 0.206 0.000 2.202 171 K HA 0.352 4.670 4.320 -0.004 0.000 0.264 171 K C -1.071 175.628 176.600 0.166 0.000 1.010 171 K CA -0.588 55.847 56.287 0.246 0.000 0.940 171 K CB 1.002 33.695 32.500 0.321 0.000 0.983 171 K HN 0.273 nan 8.250 nan 0.000 0.475 172 C N 3.173 122.549 119.300 0.126 0.000 2.551 172 C HA 0.425 4.882 4.460 -0.004 0.000 0.332 172 C C -1.174 173.819 174.990 0.004 0.000 1.139 172 C CA -0.593 58.468 59.018 0.072 0.000 1.328 172 C CB 1.155 28.947 27.740 0.088 0.000 1.903 172 C HN 0.669 nan 8.230 nan 0.000 0.459 173 V N 6.996 126.906 119.914 -0.006 0.000 2.383 173 V HA 0.496 4.613 4.120 -0.004 0.000 0.275 173 V C 0.008 176.084 176.094 -0.031 0.000 1.036 173 V CA -0.312 61.957 62.300 -0.051 0.000 0.889 173 V CB 1.034 32.830 31.823 -0.045 0.000 0.985 173 V HN 0.753 nan 8.190 nan 0.000 0.459 174 L N 2.095 123.294 121.223 -0.041 0.000 2.330 174 L HA 0.904 5.242 4.340 -0.004 0.000 0.271 174 L C -0.591 176.275 176.870 -0.006 0.000 1.013 174 L CA -0.397 54.438 54.840 -0.009 0.000 0.816 174 L CB 1.516 43.582 42.059 0.011 0.000 1.287 174 L HN 0.454 nan 8.230 nan 0.000 0.435 175 D N 2.653 123.060 120.400 0.013 0.000 2.471 175 D HA 0.408 5.046 4.640 -0.004 0.000 0.245 175 D C -0.910 175.422 176.300 0.053 0.000 1.116 175 D CA -0.259 53.756 54.000 0.024 0.000 0.853 175 D CB 1.135 41.939 40.800 0.007 0.000 1.123 175 D HN 0.685 nan 8.370 nan 0.000 0.540 176 M N 4.288 123.952 119.600 0.106 0.000 2.775 176 M HA 0.225 4.703 4.480 -0.004 0.000 0.313 176 M C 1.500 177.843 176.300 0.072 0.000 1.429 176 M CA -0.176 55.177 55.300 0.089 0.000 1.494 176 M CB 0.676 33.341 32.600 0.109 0.000 1.274 176 M HN 0.206 nan 8.290 nan 0.000 0.491 177 R N -0.148 120.376 120.500 0.040 0.000 2.152 177 R HA -0.100 4.237 4.340 -0.004 0.000 0.232 177 R C 2.239 178.553 176.300 0.023 0.000 1.117 177 R CA 1.086 57.203 56.100 0.028 0.000 0.981 177 R CB -0.231 30.078 30.300 0.015 0.000 0.870 177 R HN 0.572 nan 8.270 nan 0.000 0.451 178 S N 0.643 116.354 115.700 0.018 0.000 2.383 178 S HA -0.081 4.387 4.470 -0.004 0.000 0.229 178 S C 1.623 176.228 174.600 0.009 0.000 1.030 178 S CA 1.284 59.487 58.200 0.006 0.000 1.002 178 S CB 0.111 63.308 63.200 -0.005 0.000 0.829 178 S HN 0.232 nan 8.310 nan 0.000 0.467 179 M N 0.297 119.912 119.600 0.024 0.000 2.347 179 M HA 0.250 4.728 4.480 -0.004 0.000 0.302 179 M C -0.208 176.142 176.300 0.083 0.000 1.051 179 M CA 0.030 55.347 55.300 0.030 0.000 0.988 179 M CB 0.761 33.354 32.600 -0.012 0.000 1.475 179 M HN -0.006 nan 8.290 nan 0.000 0.530 180 D N 1.743 122.193 120.400 0.083 0.000 2.812 180 D HA -0.239 4.398 4.640 -0.004 0.000 0.237 180 D C -1.487 174.901 176.300 0.146 0.000 1.162 180 D CA 0.853 54.901 54.000 0.081 0.000 0.740 180 D CB -0.728 40.100 40.800 0.046 0.000 1.000 180 D HN 0.355 nan 8.370 nan 0.000 0.416 181 F N 1.703 121.637 119.950 -0.027 0.000 2.607 181 F HA 0.408 4.928 4.527 -0.011 0.000 0.322 181 F C -0.831 174.945 175.800 -0.040 0.000 1.176 181 F CA -0.845 57.135 58.000 -0.033 0.000 0.977 181 F CB 0.913 39.893 39.000 -0.033 0.000 1.242 181 F HN -0.257 nan 8.300 nan 0.000 0.465 182 K N 3.763 123.869 120.400 -0.489 0.000 2.118 182 K HA 0.752 5.070 4.320 -0.004 0.000 0.254 182 K C -0.898 175.356 176.600 -0.577 0.000 0.961 182 K CA -0.690 55.385 56.287 -0.355 0.000 0.876 182 K CB 1.840 34.185 32.500 -0.258 0.000 1.077 182 K HN 0.679 nan 8.250 nan 0.000 0.440 183 S N 0.783 116.304 115.700 -0.298 0.000 2.537 183 S HA 0.459 4.927 4.470 -0.004 0.000 0.270 183 S C -0.883 173.546 174.600 -0.286 0.000 1.142 183 S CA -1.091 56.930 58.200 -0.299 0.000 0.870 183 S CB 1.423 64.570 63.200 -0.089 0.000 1.112 183 S HN 0.452 nan 8.310 nan 0.000 0.466 184 N N 1.260 119.668 118.700 -0.488 0.000 2.489 184 N HA 0.787 5.525 4.740 -0.004 0.000 0.284 184 N C -0.847 174.234 175.510 -0.715 0.000 1.158 184 N CA -0.364 52.305 53.050 -0.635 0.000 0.965 184 N CB 1.804 39.659 38.487 -1.053 0.000 1.195 184 N HN 0.968 nan 8.380 nan 0.000 0.506 185 S N -1.319 114.165 115.700 -0.360 0.000 2.556 185 S HA 0.746 5.213 4.470 -0.004 0.000 0.280 185 S C -1.267 173.448 174.600 0.192 0.000 1.141 185 S CA -1.075 57.068 58.200 -0.095 0.000 0.883 185 S CB 1.182 64.362 63.200 -0.033 0.000 1.103 185 S HN 0.682 nan 8.310 nan 0.000 0.453 186 A N 1.569 124.587 122.820 0.330 0.000 2.354 186 A HA 0.951 5.268 4.320 -0.004 0.000 0.321 186 A C -0.880 177.028 177.584 0.539 0.000 1.125 186 A CA -0.978 51.326 52.037 0.444 0.000 0.799 186 A CB 1.595 20.954 19.000 0.600 0.000 1.293 186 A HN 1.241 nan 8.150 nan 0.000 0.452 187 V N 0.270 120.533 119.914 0.581 0.000 2.656 187 V HA 0.761 4.879 4.120 -0.004 0.000 0.307 187 V C 0.124 176.589 176.094 0.619 0.000 1.051 187 V CA -0.154 62.516 62.300 0.616 0.000 0.893 187 V CB 1.567 33.658 31.823 0.448 0.000 0.999 187 V HN 1.391 nan 8.190 nan 0.000 0.426 188 A N 4.311 127.489 122.820 0.597 0.000 2.386 188 A HA 1.017 5.334 4.320 -0.004 0.000 0.311 188 A C -1.335 176.560 177.584 0.517 0.000 1.068 188 A CA -0.578 51.640 52.037 0.301 0.000 0.743 188 A CB 1.489 20.377 19.000 -0.186 0.000 1.258 188 A HN 1.373 nan 8.150 nan 0.000 0.429 189 W N 0.676 121.973 121.300 -0.004 0.000 3.025 189 W HA 0.819 5.476 4.660 -0.004 0.000 0.343 189 W C -0.720 175.428 176.519 -0.618 0.000 1.246 189 W CA -0.375 56.841 57.345 -0.215 0.000 1.178 189 W CB 0.893 30.352 29.460 -0.002 0.000 1.463 189 W HN 1.087 nan 8.180 nan 0.000 0.578 190 S N -0.221 115.101 115.700 -0.629 0.000 2.636 190 S HA 0.283 4.751 4.470 -0.004 0.000 0.266 190 S C -0.792 173.699 174.600 -0.180 0.000 1.147 190 S CA -0.489 57.340 58.200 -0.619 0.000 0.815 190 S CB 1.226 63.751 63.200 -1.126 0.000 1.119 190 S HN 0.586 nan 8.310 nan 0.000 0.470 191 N N 0.691 119.336 118.700 -0.091 0.000 2.282 191 N HA 0.266 5.004 4.740 -0.004 0.000 0.185 191 N C -0.278 175.242 175.510 0.016 0.000 1.099 191 N CA 0.169 53.228 53.050 0.014 0.000 0.878 191 N CB 0.176 38.691 38.487 0.047 0.000 0.993 191 N HN 0.421 nan 8.380 nan 0.000 0.481 192 K N 0.316 120.707 120.400 -0.016 0.000 2.397 192 K HA 0.064 4.381 4.320 -0.004 0.000 0.265 192 K C 0.841 177.497 176.600 0.094 0.000 0.982 192 K CA 0.121 56.428 56.287 0.034 0.000 0.931 192 K CB 0.578 33.100 32.500 0.037 0.000 0.943 192 K HN 0.018 nan 8.250 nan 0.000 0.501 193 S N 1.368 117.110 115.700 0.071 0.000 2.335 193 S HA -0.180 4.287 4.470 -0.004 0.000 0.217 193 S C 1.538 176.188 174.600 0.084 0.000 1.032 193 S CA 1.159 59.402 58.200 0.073 0.000 0.985 193 S CB -0.284 62.941 63.200 0.043 0.000 0.896 193 S HN 0.855 nan 8.310 nan 0.000 0.445 194 D N 1.074 121.511 120.400 0.062 0.000 2.345 194 D HA -0.240 4.397 4.640 -0.004 0.000 0.190 194 D C 0.487 176.827 176.300 0.067 0.000 1.024 194 D CA 0.983 55.011 54.000 0.047 0.000 0.893 194 D CB -0.381 40.440 40.800 0.034 0.000 0.907 194 D HN 0.310 nan 8.370 nan 0.000 0.452 195 F N 0.420 120.353 119.950 -0.027 0.000 2.529 195 F HA 0.359 4.883 4.527 -0.005 0.000 0.365 195 F C 0.325 176.126 175.800 0.001 0.000 1.102 195 F CA 0.487 58.471 58.000 -0.027 0.000 1.271 195 F CB 0.597 39.579 39.000 -0.031 0.000 1.120 195 F HN 0.122 nan 8.300 nan 0.000 0.579 196 A N 4.186 126.491 122.820 -0.859 0.000 2.581 196 A HA 0.417 4.734 4.320 -0.004 0.000 0.290 196 A C 0.084 177.216 177.584 -0.754 0.000 1.119 196 A CA -0.367 51.318 52.037 -0.587 0.000 0.670 196 A CB 0.386 19.242 19.000 -0.240 0.000 1.280 196 A HN 0.845 nan 8.150 nan 0.000 0.425 197 c N -0.129 118.292 118.600 -0.300 0.000 2.467 197 c HA 0.221 4.788 4.570 -0.004 0.000 0.279 197 c C 3.058 177.172 174.090 0.040 0.000 1.347 197 c CA 1.298 57.579 56.329 -0.079 0.000 1.748 197 c CB -1.378 41.189 42.510 0.095 0.000 1.977 197 c HN 0.966 nan 8.230 nan 0.000 0.501 198 A N 2.539 125.332 122.820 -0.044 0.000 1.948 198 A HA -0.233 4.084 4.320 -0.004 0.000 0.220 198 A C 1.671 179.132 177.584 -0.206 0.000 1.177 198 A CA 2.477 54.420 52.037 -0.156 0.000 0.636 198 A CB -0.599 18.272 19.000 -0.215 0.000 0.815 198 A HN 0.806 nan 8.150 nan 0.000 0.449 199 N N -1.540 117.036 118.700 -0.207 0.000 2.184 199 N HA 0.396 5.133 4.740 -0.004 0.000 0.206 199 N C 1.163 176.556 175.510 -0.196 0.000 1.151 199 N CA 0.844 53.776 53.050 -0.196 0.000 0.878 199 N CB -0.234 38.135 38.487 -0.197 0.000 1.014 199 N HN 0.247 nan 8.380 nan 0.000 0.512 200 A N 0.621 123.291 122.820 -0.249 0.000 1.865 200 A HA 0.016 4.333 4.320 -0.004 0.000 0.217 200 A C 0.983 178.390 177.584 -0.295 0.000 1.191 200 A CA 1.049 52.928 52.037 -0.263 0.000 0.623 200 A CB -0.833 18.047 19.000 -0.199 0.000 0.826 200 A HN 0.307 nan 8.150 nan 0.000 0.444 201 F N -0.398 119.519 119.950 -0.055 0.000 2.639 201 F HA 0.212 4.737 4.527 -0.004 0.000 0.300 201 F C 1.350 177.060 175.800 -0.150 0.000 1.109 201 F CA -0.281 57.638 58.000 -0.135 0.000 1.335 201 F CB 0.063 38.855 39.000 -0.345 0.000 1.014 201 F HN 0.114 nan 8.300 nan 0.000 0.537 202 N N 0.463 119.166 118.700 0.006 0.000 2.457 202 N HA -0.119 4.619 4.740 -0.004 0.000 0.180 202 N C 1.586 177.070 175.510 -0.043 0.000 1.050 202 N CA 0.788 53.817 53.050 -0.035 0.000 0.906 202 N CB -0.395 38.042 38.487 -0.084 0.000 0.968 202 N HN 0.498 nan 8.380 nan 0.000 0.445 203 N N -1.221 117.451 118.700 -0.047 0.000 2.416 203 N HA 0.020 4.757 4.740 -0.004 0.000 0.177 203 N C 0.273 175.768 175.510 -0.025 0.000 1.036 203 N CA 0.181 53.206 53.050 -0.043 0.000 0.901 203 N CB 0.120 38.573 38.487 -0.056 0.000 0.976 203 N HN -0.197 nan 8.380 nan 0.000 0.444 204 S N 0.009 115.702 115.700 -0.011 0.000 2.634 204 S HA 0.281 4.749 4.470 -0.004 0.000 0.261 204 S C 0.452 175.043 174.600 -0.015 0.000 1.271 204 S CA -0.473 57.729 58.200 0.004 0.000 0.985 204 S CB 0.696 63.922 63.200 0.043 0.000 0.968 204 S HN 0.183 nan 8.310 nan 0.000 0.568 205 I N 2.376 122.940 120.570 -0.010 0.000 2.448 205 I HA 0.240 4.407 4.170 -0.004 0.000 0.284 205 I C 0.173 176.285 176.117 -0.010 0.000 1.135 205 I CA -0.194 61.101 61.300 -0.009 0.000 1.207 205 I CB -0.432 37.569 38.000 0.003 0.000 1.548 205 I HN 0.505 nan 8.210 nan 0.000 0.543 206 I N 2.168 122.710 120.570 -0.047 0.000 2.892 206 I HA 0.308 4.476 4.170 -0.004 0.000 0.287 206 I C -1.939 174.202 176.117 0.040 0.000 1.205 206 I CA -1.465 59.806 61.300 -0.049 0.000 1.409 206 I CB -0.152 37.709 38.000 -0.233 0.000 1.367 206 I HN 0.153 nan 8.210 nan 0.000 0.597 207 P HA 0.161 nan 4.420 nan 0.000 0.274 207 P C -0.073 177.285 177.300 0.097 0.000 1.237 207 P CA -0.249 62.907 63.100 0.094 0.000 0.793 207 P CB 0.839 32.611 31.700 0.119 0.000 0.977 208 E N 0.406 120.653 120.200 0.078 0.000 2.153 208 E HA -0.170 4.177 4.350 -0.004 0.000 0.194 208 E C 0.907 177.567 176.600 0.099 0.000 0.988 208 E CA 1.331 57.776 56.400 0.076 0.000 0.811 208 E CB -0.130 29.602 29.700 0.053 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.466 209 D N 0.467 120.928 120.400 0.101 0.000 2.319 209 D HA -0.031 4.606 4.640 -0.004 0.000 0.230 209 D C 0.064 176.450 176.300 0.142 0.000 1.094 209 D CA 0.077 54.142 54.000 0.109 0.000 0.856 209 D CB -0.261 40.587 40.800 0.081 0.000 0.915 209 D HN -0.209 nan 8.370 nan 0.000 0.517 210 T N 1.680 116.331 114.554 0.163 0.000 2.905 210 T HA -0.034 4.313 4.350 -0.004 0.000 0.299 210 T C -0.308 174.494 174.700 0.170 0.000 1.024 210 T CA -0.115 62.061 62.100 0.127 0.000 1.151 210 T CB 0.140 69.050 68.868 0.071 0.000 0.987 210 T HN 0.079 nan 8.240 nan 0.000 0.535 211 F N 4.861 124.735 119.950 -0.127 0.000 2.424 211 F HA 0.486 5.009 4.527 -0.005 0.000 0.356 211 F C -1.046 174.576 175.800 -0.297 0.000 1.110 211 F CA -2.042 55.895 58.000 -0.105 0.000 1.161 211 F CB -0.164 38.788 39.000 -0.081 0.000 1.115 211 F HN 0.418 nan 8.300 nan 0.000 0.507 212 F N 7.352 127.116 119.950 -0.310 0.000 2.359 212 F HA 0.411 4.937 4.527 -0.003 0.000 0.369 212 F C -1.951 173.526 175.800 -0.539 0.000 1.084 212 F CA -2.096 55.648 58.000 -0.426 0.000 1.096 212 F CB 0.501 39.392 39.000 -0.182 0.000 1.335 212 F HN 0.401 nan 8.300 nan 0.000 0.457 213 P HA 0.057 nan 4.420 nan 0.000 0.266 213 P C -0.632 176.628 177.300 -0.066 0.000 1.186 213 P CA 0.073 62.939 63.100 -0.390 0.000 0.767 213 P CB 0.609 32.156 31.700 -0.255 0.000 0.820 214 S N 0.832 116.550 115.700 0.030 0.000 2.423 214 S HA 0.526 4.994 4.470 -0.004 0.000 0.213 214 S C -2.096 172.541 174.600 0.061 0.000 1.131 214 S CA -0.955 57.270 58.200 0.041 0.000 1.155 214 S CB -0.579 62.640 63.200 0.032 0.000 1.202 214 S HN 0.227 nan 8.310 nan 0.000 0.441 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.134 63.100 0.057 0.000 0.800 215 P CB 0.000 31.737 31.700 0.062 0.000 0.726