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_C 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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 K N 1.436 121.854 120.400 0.031 0.000 2.374 3 K HA 0.179 4.499 4.320 -0.001 0.000 0.196 3 K C 0.035 176.682 176.600 0.079 0.000 1.023 3 K CA 1.030 57.349 56.287 0.053 0.000 1.103 3 K CB 0.237 32.772 32.500 0.057 0.000 0.848 3 K HN 0.675 nan 8.250 nan 0.000 0.528 4 T N -1.794 112.795 114.554 0.059 0.000 2.888 4 T HA 0.454 4.803 4.350 -0.001 0.000 0.284 4 T C -0.259 174.474 174.700 0.054 0.000 1.017 4 T CA -0.753 61.393 62.100 0.076 0.000 1.022 4 T CB 2.097 70.983 68.868 0.030 0.000 1.013 4 T HN -0.182 nan 8.240 nan 0.000 0.465 5 T N 2.484 117.071 114.554 0.055 0.000 2.861 5 T HA 0.623 4.972 4.350 -0.001 0.000 0.287 5 T C -0.685 174.045 174.700 0.050 0.000 1.003 5 T CA -0.724 61.403 62.100 0.045 0.000 0.977 5 T CB 1.991 70.881 68.868 0.037 0.000 0.996 5 T HN 0.745 nan 8.240 nan 0.000 0.448 9 T N -2.142 112.442 114.554 0.050 0.000 2.777 9 T HA 0.152 4.501 4.350 -0.001 0.000 0.266 9 T C 0.815 175.543 174.700 0.046 0.000 1.040 9 T CA 1.473 63.601 62.100 0.046 0.000 1.141 9 T CB -0.252 68.640 68.868 0.041 0.000 0.868 9 T HN 0.783 nan 8.240 nan 0.000 0.444 10 S N -0.485 115.243 115.700 0.047 0.000 2.638 10 S HA 0.727 5.196 4.470 -0.001 0.000 0.274 10 S C -1.208 173.420 174.600 0.046 0.000 1.157 10 S CA -1.123 57.106 58.200 0.050 0.000 0.826 10 S CB 2.195 65.422 63.200 0.045 0.000 1.139 10 S HN 0.411 nan 8.310 nan 0.000 0.474 11 M N 1.869 121.497 119.600 0.046 0.000 2.325 11 M HA 0.369 4.849 4.480 -0.001 0.000 0.285 11 M C -2.307 174.010 176.300 0.028 0.000 1.119 11 M CA -0.306 55.013 55.300 0.032 0.000 0.959 11 M CB 1.945 34.561 32.600 0.028 0.000 1.737 11 M HN 0.806 nan 8.290 nan 0.000 0.486 12 D N 2.803 123.215 120.400 0.020 0.000 2.283 12 D HA 0.636 5.276 4.640 -0.001 0.000 0.248 12 D C -0.713 175.587 176.300 0.001 0.000 1.072 12 D CA 0.034 54.043 54.000 0.016 0.000 0.929 12 D CB 1.291 42.101 40.800 0.017 0.000 1.182 12 D HN 0.737 nan 8.370 nan 0.000 0.433 13 C N -0.759 118.539 119.300 -0.003 0.000 3.082 13 C HA 0.850 5.310 4.460 -0.001 0.000 0.324 13 C C -0.218 174.763 174.990 -0.014 0.000 1.210 13 C CA -1.169 57.838 59.018 -0.018 0.000 1.366 13 C CB 0.597 28.314 27.740 -0.038 0.000 1.756 13 C HN 0.642 nan 8.230 nan 0.000 0.485 14 A N 2.260 125.068 122.820 -0.019 0.000 2.409 14 A HA 0.495 4.815 4.320 -0.001 0.000 0.267 14 A C 0.379 177.954 177.584 -0.014 0.000 1.127 14 A CA 0.180 52.208 52.037 -0.016 0.000 0.795 14 A CB 0.215 19.206 19.000 -0.017 0.000 1.061 14 A HN 0.952 nan 8.150 nan 0.000 0.502 15 E N 1.987 122.181 120.200 -0.011 0.000 2.344 15 E HA 0.278 4.627 4.350 -0.001 0.000 0.270 15 E C 0.135 176.732 176.600 -0.005 0.000 1.021 15 E CA 0.225 56.622 56.400 -0.005 0.000 0.887 15 E CB 0.903 30.596 29.700 -0.011 0.000 0.997 15 E HN 0.680 nan 8.360 nan 0.000 0.429 16 G N 5.284 114.089 108.800 0.009 0.000 4.160 16 G HA2 0.264 4.223 3.960 -0.001 0.000 0.341 16 G HA3 0.264 4.223 3.960 -0.001 0.000 0.341 16 G C -0.098 174.829 174.900 0.045 0.000 1.510 16 G CA -0.602 44.517 45.100 0.031 0.000 1.011 16 G HN 0.505 nan 8.290 nan 0.000 0.491 17 R N 0.431 120.934 120.500 0.005 0.000 2.705 17 R HA 0.847 5.187 4.340 -0.001 0.000 0.246 17 R C 0.367 176.623 176.300 -0.074 0.000 1.142 17 R CA -0.581 55.505 56.100 -0.023 0.000 1.114 17 R CB 0.779 31.060 30.300 -0.031 0.000 1.256 17 R HN 0.200 nan 8.270 nan 0.000 0.536 18 A N 0.334 123.076 122.820 -0.130 0.000 2.477 18 A HA 0.455 4.775 4.320 -0.001 0.000 0.246 18 A C -0.093 177.413 177.584 -0.130 0.000 1.078 18 A CA 0.008 51.946 52.037 -0.165 0.000 0.770 18 A CB -0.174 18.713 19.000 -0.188 0.000 1.011 18 A HN 0.800 nan 8.150 nan 0.000 0.494 19 A N 3.254 125.987 122.820 -0.145 0.000 2.292 19 A HA 0.594 4.913 4.320 -0.001 0.000 0.319 19 A C -0.239 177.227 177.584 -0.197 0.000 1.206 19 A CA -0.722 51.225 52.037 -0.149 0.000 0.835 19 A CB 0.214 19.125 19.000 -0.149 0.000 1.164 19 A HN 0.858 nan 8.150 nan 0.000 0.505 20 N N 1.540 120.138 118.700 -0.170 0.000 2.511 20 N HA 0.498 5.238 4.740 -0.001 0.000 0.249 20 N C -1.412 173.991 175.510 -0.177 0.000 0.971 20 N CA -0.245 52.693 53.050 -0.188 0.000 0.938 20 N CB 1.402 39.810 38.487 -0.132 0.000 1.131 20 N HN 0.497 nan 8.380 nan 0.000 0.505 21 L N 4.110 125.172 121.223 -0.268 0.000 2.257 21 L HA 0.495 4.834 4.340 -0.001 0.000 0.290 21 L C -2.056 174.805 176.870 -0.014 0.000 1.044 21 L CA -1.602 53.140 54.840 -0.163 0.000 0.810 21 L CB 0.631 42.534 42.059 -0.259 0.000 1.193 21 L HN 0.387 nan 8.230 nan 0.000 0.425 22 P HA 0.278 nan 4.420 nan 0.000 0.290 22 P C -1.188 176.306 177.300 0.324 0.000 1.275 22 P CA -0.695 62.517 63.100 0.185 0.000 0.841 22 P CB 1.882 33.633 31.700 0.085 0.000 1.042 23 c N 3.135 121.922 118.600 0.311 0.000 2.535 23 c HA 0.462 5.031 4.570 -0.001 0.000 0.319 23 c C -0.636 173.475 174.090 0.035 0.000 1.171 23 c CA -0.467 55.995 56.329 0.221 0.000 1.394 23 c CB 0.032 42.725 42.510 0.306 0.000 1.990 23 c HN 0.595 nan 8.230 nan 0.000 0.466 24 N N 2.637 121.323 118.700 -0.023 0.000 2.430 24 N HA 0.607 5.346 4.740 -0.001 0.000 0.292 24 N C -1.367 174.080 175.510 -0.105 0.000 1.051 24 N CA -0.308 52.649 53.050 -0.155 0.000 0.917 24 N CB 0.739 39.189 38.487 -0.062 0.000 1.164 24 N HN 0.876 nan 8.380 nan 0.000 0.484 25 H N -1.499 117.595 119.070 0.039 0.000 2.661 25 H HA 0.170 4.726 4.556 -0.001 0.000 0.243 25 H C -0.017 175.331 175.328 0.034 0.000 1.410 25 H CA -0.840 55.228 56.048 0.033 0.000 1.509 25 H CB -0.159 29.625 29.762 0.037 0.000 1.761 25 H HN 0.424 nan 8.280 nan 0.000 0.576 26 S N 0.608 116.346 115.700 0.063 0.000 2.489 26 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 26 S C 1.316 175.957 174.600 0.069 0.000 0.995 26 S CA 0.786 59.014 58.200 0.046 0.000 0.934 26 S CB -0.380 62.829 63.200 0.015 0.000 0.771 26 S HN 0.693 nan 8.310 nan 0.000 0.522 27 T N -0.389 114.214 114.554 0.081 0.000 3.258 27 T HA 0.450 4.799 4.350 -0.001 0.000 0.263 27 T C 0.175 174.920 174.700 0.076 0.000 0.983 27 T CA -0.611 61.529 62.100 0.066 0.000 0.907 27 T CB -0.602 68.296 68.868 0.050 0.000 1.096 27 T HN 0.439 nan 8.240 nan 0.000 0.556 28 I N 2.609 123.243 120.570 0.107 0.000 2.529 28 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 28 I C 0.173 176.328 176.117 0.063 0.000 1.082 28 I CA -0.322 61.031 61.300 0.089 0.000 1.406 28 I CB 0.990 39.052 38.000 0.103 0.000 1.405 28 I HN 0.291 nan 8.210 nan 0.000 0.548 29 S N 4.884 120.612 115.700 0.046 0.000 2.589 29 S HA 0.516 4.985 4.470 -0.001 0.000 0.265 29 S C 0.709 175.334 174.600 0.042 0.000 1.342 29 S CA 0.155 58.377 58.200 0.036 0.000 1.005 29 S CB 1.275 64.489 63.200 0.023 0.000 0.909 29 S HN 1.126 nan 8.310 nan 0.000 0.555 30 G N 2.270 111.091 108.800 0.036 0.000 3.298 30 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 30 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 30 G C 0.226 175.154 174.900 0.047 0.000 1.681 30 G CA 0.293 45.411 45.100 0.030 0.000 1.094 30 G HN 0.922 nan 8.290 nan 0.000 0.575 31 N N 1.443 120.173 118.700 0.050 0.000 2.187 31 N HA 0.333 5.072 4.740 -0.001 0.000 0.212 31 N C 0.169 175.764 175.510 0.141 0.000 1.152 31 N CA 0.575 53.674 53.050 0.083 0.000 0.872 31 N CB 0.587 39.075 38.487 0.003 0.000 1.025 31 N HN 0.690 nan 8.380 nan 0.000 0.514 32 E N 0.522 120.802 120.200 0.134 0.000 2.200 32 E HA 0.136 4.486 4.350 -0.001 0.000 0.283 32 E C -0.693 176.104 176.600 0.328 0.000 1.015 32 E CA -0.593 55.908 56.400 0.169 0.000 0.819 32 E CB 0.752 30.504 29.700 0.086 0.000 1.081 32 E HN 0.168 nan 8.360 nan 0.000 0.397 40 Y N 1.363 121.755 120.300 0.152 0.000 2.477 40 Y HA 0.712 5.262 4.550 -0.001 0.000 0.347 40 Y C -0.933 175.013 175.900 0.077 0.000 0.981 40 Y CA -0.589 57.657 58.100 0.242 0.000 1.033 40 Y CB 2.270 40.928 38.460 0.330 0.000 1.245 40 Y HN 0.624 nan 8.280 nan 0.000 0.455 41 W N 2.514 123.924 121.300 0.184 0.000 2.587 41 W HA 0.612 5.272 4.660 -0.001 0.000 0.324 41 W C -1.349 175.170 176.519 0.000 0.000 1.040 41 W CA -0.903 56.546 57.345 0.174 0.000 1.222 41 W CB 0.995 30.509 29.460 0.090 0.000 1.381 41 W HN 0.389 nan 8.180 nan 0.000 0.483 42 Y N 1.363 121.930 120.300 0.445 0.000 2.598 42 Y HA 0.650 5.199 4.550 -0.001 0.000 0.340 42 Y C 0.121 176.241 175.900 0.366 0.000 1.038 42 Y CA -1.525 56.807 58.100 0.387 0.000 1.100 42 Y CB 2.248 40.971 38.460 0.437 0.000 1.281 42 Y HN 0.275 nan 8.280 nan 0.000 0.488 43 R N 1.759 122.461 120.500 0.337 0.000 2.628 43 R HA 0.447 4.786 4.340 -0.001 0.000 0.288 43 R C -1.806 174.528 176.300 0.056 0.000 0.980 43 R CA -0.700 55.387 56.100 -0.022 0.000 0.891 43 R CB 1.825 31.975 30.300 -0.250 0.000 1.188 43 R HN 0.825 nan 8.270 nan 0.000 0.450 44 Q N 4.685 124.475 119.800 -0.016 0.000 2.310 44 Q HA 0.418 4.757 4.340 -0.001 0.000 0.270 44 Q C -1.385 174.608 176.000 -0.012 0.000 1.025 44 Q CA -0.662 55.176 55.803 0.058 0.000 0.772 44 Q CB 1.643 30.504 28.738 0.205 0.000 1.253 44 Q HN 0.625 nan 8.270 nan 0.000 0.450 45 I N 3.617 124.200 120.570 0.022 0.000 2.460 45 I HA 0.327 4.497 4.170 -0.001 0.000 0.298 45 I C 0.499 176.693 176.117 0.129 0.000 0.989 45 I CA -0.424 60.905 61.300 0.048 0.000 1.173 45 I CB 1.253 39.277 38.000 0.040 0.000 1.338 45 I HN 0.836 nan 8.210 nan 0.000 0.456 46 H N 2.650 121.722 119.070 0.003 0.000 1.452 46 H HA -0.303 4.253 4.556 -0.001 0.000 0.090 46 H C 1.239 176.571 175.328 0.008 0.000 2.811 46 H CA 1.376 57.429 56.048 0.009 0.000 1.901 46 H CB -0.183 29.585 29.762 0.009 0.000 2.257 46 H HN 0.727 nan 8.280 nan 0.000 0.961 47 S N 0.679 116.383 115.700 0.006 0.000 2.603 47 S HA 0.014 4.484 4.470 -0.001 0.000 0.229 47 S C 0.732 175.352 174.600 0.034 0.000 0.972 47 S CA 0.827 59.026 58.200 -0.003 0.000 0.935 47 S CB 0.069 63.259 63.200 -0.017 0.000 0.769 47 S HN 0.366 nan 8.310 nan 0.000 0.536 48 Q N 0.970 120.815 119.800 0.075 0.000 2.500 48 Q HA 0.468 4.807 4.340 -0.001 0.000 0.215 48 Q C 0.749 176.759 176.000 0.016 0.000 1.062 48 Q CA -0.068 55.764 55.803 0.049 0.000 0.996 48 Q CB 0.067 28.842 28.738 0.062 0.000 1.239 48 Q HN 0.510 nan 8.270 nan 0.000 0.578 49 G N 1.845 110.649 108.800 0.007 0.000 2.353 49 G HA2 0.154 4.113 3.960 -0.001 0.000 0.239 49 G HA3 0.154 4.113 3.960 -0.001 0.000 0.239 49 G C -2.243 172.669 174.900 0.019 0.000 1.295 49 G CA -0.799 44.293 45.100 -0.013 0.000 0.884 49 G HN 0.379 nan 8.290 nan 0.000 0.537 50 P HA 0.094 nan 4.420 nan 0.000 0.271 50 P C -0.312 177.119 177.300 0.219 0.000 1.220 50 P CA 0.050 63.209 63.100 0.098 0.000 0.768 50 P CB 0.897 32.590 31.700 -0.010 0.000 0.848 51 Q N 3.115 123.061 119.800 0.245 0.000 2.241 51 Q HA 0.281 4.621 4.340 -0.001 0.000 0.254 51 Q C -0.612 175.591 176.000 0.337 0.000 0.917 51 Q CA -1.037 54.931 55.803 0.275 0.000 0.919 51 Q CB 0.745 29.585 28.738 0.171 0.000 1.237 51 Q HN 0.425 nan 8.270 nan 0.000 0.434 52 Y N 3.292 123.686 120.300 0.157 0.000 2.702 52 Y HA -0.025 4.525 4.550 -0.001 0.000 0.336 52 Y C -0.079 175.777 175.900 -0.073 0.000 1.235 52 Y CA 0.661 58.611 58.100 -0.249 0.000 1.492 52 Y CB 0.507 38.877 38.460 -0.150 0.000 1.308 52 Y HN 0.783 nan 8.280 nan 0.000 0.589 53 I N 5.017 125.128 120.570 -0.766 0.000 3.196 53 I HA 0.242 4.411 4.170 -0.001 0.000 0.248 53 I C -0.102 175.495 176.117 -0.867 0.000 1.105 53 I CA 0.096 61.098 61.300 -0.498 0.000 1.482 53 I CB 0.548 38.470 38.000 -0.131 0.000 1.400 53 I HN 0.619 nan 8.210 nan 0.000 0.464 54 I N -0.599 119.401 120.570 -0.951 0.000 2.961 54 I HA 0.255 4.425 4.170 -0.001 0.000 0.303 54 I C -1.912 174.204 176.117 -0.001 0.000 1.505 54 I CA -0.603 60.467 61.300 -0.383 0.000 0.964 54 I CB 2.341 40.252 38.000 -0.149 0.000 1.348 54 I HN 0.220 nan 8.210 nan 0.000 0.508 55 H N 3.208 122.308 119.070 0.049 0.000 3.017 55 H HA 0.894 5.450 4.556 -0.001 0.000 0.346 55 H C -1.039 174.271 175.328 -0.030 0.000 1.286 55 H CA -0.239 55.799 56.048 -0.017 0.000 1.120 55 H CB 1.658 31.254 29.762 -0.277 0.000 1.860 55 H HN 0.916 nan 8.280 nan 0.000 0.542 56 G N 0.050 108.771 108.800 -0.131 0.000 2.474 56 G HA2 0.253 4.212 3.960 -0.001 0.000 0.234 56 G HA3 0.253 4.212 3.960 -0.001 0.000 0.234 56 G C -0.711 173.920 174.900 -0.447 0.000 1.204 56 G CA -0.035 44.913 45.100 -0.254 0.000 0.939 56 G HN 0.589 nan 8.290 nan 0.000 0.491 57 L N -0.443 120.313 121.223 -0.779 0.000 2.046 57 L HA 0.676 5.016 4.340 -0.001 0.000 0.203 57 L C 0.373 177.038 176.870 -0.343 0.000 1.111 57 L CA 1.623 55.940 54.840 -0.872 0.000 0.769 57 L CB -0.365 41.084 42.059 -1.018 0.000 0.914 57 L HN 0.547 nan 8.230 nan 0.000 0.448 58 K N 0.449 120.707 120.400 -0.236 0.000 2.604 58 K HA 0.357 4.676 4.320 -0.001 0.000 0.313 58 K C -1.617 174.938 176.600 -0.076 0.000 1.206 58 K CA -0.085 56.136 56.287 -0.111 0.000 1.059 58 K CB 0.531 32.987 32.500 -0.074 0.000 1.363 58 K HN 0.668 nan 8.250 nan 0.000 0.494 67 E N -0.174 119.980 120.200 -0.078 0.000 2.433 67 E HA 0.716 5.066 4.350 -0.001 0.000 0.278 67 E C -1.133 175.423 176.600 -0.073 0.000 0.976 67 E CA -0.731 55.620 56.400 -0.081 0.000 0.793 67 E CB 2.216 31.849 29.700 -0.110 0.000 1.311 67 E HN 0.732 nan 8.360 nan 0.000 0.460 68 T N 1.278 115.798 114.554 -0.057 0.000 2.889 68 T HA 0.544 4.894 4.350 -0.001 0.000 0.315 68 T C -0.721 173.967 174.700 -0.020 0.000 1.291 68 T CA -1.025 61.048 62.100 -0.045 0.000 1.028 68 T CB 1.547 70.392 68.868 -0.039 0.000 1.235 68 T HN 0.658 nan 8.240 nan 0.000 0.491 69 N N 0.145 118.839 118.700 -0.009 0.000 3.277 69 N HA 0.373 5.112 4.740 -0.001 0.000 0.278 69 N C -1.058 174.463 175.510 0.018 0.000 1.544 69 N CA -1.026 52.036 53.050 0.020 0.000 0.869 69 N CB 1.544 40.064 38.487 0.056 0.000 1.584 69 N HN 0.486 nan 8.380 nan 0.000 0.564 79 A N -0.441 122.359 122.820 -0.034 0.000 2.415 79 A HA 0.727 5.047 4.320 -0.001 0.000 0.294 79 A C -1.426 176.097 177.584 -0.103 0.000 1.019 79 A CA -0.242 51.742 52.037 -0.088 0.000 0.603 79 A CB 0.794 19.720 19.000 -0.123 0.000 1.382 79 A HN 0.038 nan 8.150 nan 0.000 0.483 80 S N -1.258 114.353 115.700 -0.148 0.000 2.599 80 S HA 0.822 5.292 4.470 -0.001 0.000 0.294 80 S C -1.726 172.759 174.600 -0.191 0.000 1.094 80 S CA -0.364 57.751 58.200 -0.141 0.000 0.931 80 S CB 1.428 64.553 63.200 -0.125 0.000 1.093 80 S HN 1.623 nan 8.310 nan 0.000 0.488 81 L N 3.726 124.859 121.223 -0.150 0.000 2.441 81 L HA 0.658 4.998 4.340 -0.001 0.000 0.270 81 L C -1.663 175.156 176.870 -0.084 0.000 0.973 81 L CA -0.147 54.605 54.840 -0.146 0.000 0.842 81 L CB 1.158 43.159 42.059 -0.096 0.000 1.239 81 L HN 0.633 nan 8.230 nan 0.000 0.406 82 I N 5.977 126.506 120.570 -0.069 0.000 2.404 82 I HA 0.491 4.661 4.170 -0.001 0.000 0.293 82 I C -0.254 175.878 176.117 0.024 0.000 0.992 82 I CA -0.443 60.838 61.300 -0.032 0.000 1.149 82 I CB 1.641 39.615 38.000 -0.043 0.000 1.315 82 I HN 0.567 nan 8.210 nan 0.000 0.446 83 I N 4.497 125.086 120.570 0.031 0.000 3.522 83 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 83 I C 0.849 176.995 176.117 0.049 0.000 1.147 83 I CA -0.934 60.414 61.300 0.079 0.000 1.032 83 I CB 1.622 39.664 38.000 0.070 0.000 1.337 83 I HN 0.497 nan 8.210 nan 0.000 0.496 84 R N 0.334 120.874 120.500 0.066 0.000 2.312 84 R HA 0.172 4.511 4.340 -0.001 0.000 0.205 84 R C 1.171 177.595 176.300 0.206 0.000 0.904 84 R CA 0.202 56.377 56.100 0.125 0.000 1.052 84 R CB 0.097 30.456 30.300 0.097 0.000 1.014 84 R HN 0.400 nan 8.270 nan 0.000 0.503 85 K N 0.772 121.217 120.400 0.075 0.000 2.459 85 K HA 0.049 4.369 4.320 -0.001 0.000 0.193 85 K C 0.214 176.625 176.600 -0.314 0.000 1.030 85 K CA 0.426 56.702 56.287 -0.017 0.000 1.026 85 K CB 0.495 32.985 32.500 -0.016 0.000 0.809 85 K HN 0.091 nan 8.250 nan 0.000 0.504 86 S N -0.510 115.005 115.700 -0.309 0.000 2.596 86 S HA 0.543 5.012 4.470 -0.001 0.000 0.270 86 S C -0.779 173.776 174.600 -0.076 0.000 1.155 86 S CA -1.007 56.939 58.200 -0.423 0.000 0.827 86 S CB 2.045 65.146 63.200 -0.165 0.000 1.130 86 S HN 0.074 nan 8.310 nan 0.000 0.467 87 S N -0.054 115.705 115.700 0.099 0.000 2.607 87 S HA 0.864 5.334 4.470 -0.001 0.000 0.273 87 S C -1.174 173.573 174.600 0.244 0.000 1.148 87 S CA -0.793 57.583 58.200 0.292 0.000 0.833 87 S CB 1.655 65.198 63.200 0.571 0.000 1.130 87 S HN 0.865 nan 8.310 nan 0.000 0.470 88 T N 1.657 116.287 114.554 0.126 0.000 2.928 88 T HA 0.541 4.890 4.350 -0.001 0.000 0.296 88 T C -1.341 173.191 174.700 -0.280 0.000 1.000 88 T CA -0.430 61.647 62.100 -0.039 0.000 0.989 88 T CB 1.196 70.025 68.868 -0.065 0.000 1.005 88 T HN 0.678 nan 8.240 nan 0.000 0.442 89 L N 5.310 126.130 121.223 -0.672 0.000 2.275 89 L HA 0.646 4.985 4.340 -0.001 0.000 0.288 89 L C -0.974 175.565 176.870 -0.552 0.000 1.046 89 L CA -0.256 54.034 54.840 -0.917 0.000 0.805 89 L CB 0.370 41.355 42.059 -1.791 0.000 1.193 89 L HN 0.608 nan 8.230 nan 0.000 0.426 90 I N 6.891 127.223 120.570 -0.397 0.000 2.354 90 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 90 I C -0.796 175.165 176.117 -0.259 0.000 1.007 90 I CA -0.527 60.601 61.300 -0.287 0.000 1.167 90 I CB 1.226 39.098 38.000 -0.213 0.000 1.320 90 I HN 0.472 nan 8.210 nan 0.000 0.458 91 L N 8.766 129.838 121.223 -0.251 0.000 2.259 91 L HA 0.315 4.654 4.340 -0.001 0.000 0.288 91 L C -1.297 175.468 176.870 -0.176 0.000 1.051 91 L CA -1.408 53.322 54.840 -0.183 0.000 0.824 91 L CB 0.911 42.867 42.059 -0.172 0.000 1.206 91 L HN 0.353 nan 8.230 nan 0.000 0.429 92 P HA -0.125 nan 4.420 nan 0.000 0.218 92 P C -0.089 176.836 177.300 -0.625 0.000 1.149 92 P CA 1.234 64.105 63.100 -0.381 0.000 0.817 92 P CB 0.170 31.653 31.700 -0.362 0.000 0.785 93 H N -0.788 118.258 119.070 -0.040 0.000 2.974 93 H HA 0.540 5.096 4.556 -0.001 0.000 0.285 93 H C -0.503 174.811 175.328 -0.025 0.000 1.227 93 H CA -0.694 55.335 56.048 -0.030 0.000 1.569 93 H CB 0.685 30.434 29.762 -0.022 0.000 1.648 93 H HN 0.032 nan 8.280 nan 0.000 0.521 94 A N 2.715 125.560 122.820 0.041 0.000 2.451 94 A HA 0.424 4.743 4.320 -0.001 0.000 0.266 94 A C 0.781 178.388 177.584 0.038 0.000 1.119 94 A CA 0.062 52.113 52.037 0.023 0.000 0.786 94 A CB -0.197 18.796 19.000 -0.013 0.000 1.061 94 A HN 0.687 nan 8.150 nan 0.000 0.503 95 T N 0.253 114.833 114.554 0.044 0.000 2.938 95 T HA 0.534 4.884 4.350 -0.001 0.000 0.285 95 T C 1.162 175.883 174.700 0.035 0.000 1.028 95 T CA -0.759 61.362 62.100 0.034 0.000 1.005 95 T CB 0.568 69.456 68.868 0.033 0.000 1.157 95 T HN 0.327 nan 8.240 nan 0.000 0.550 96 L N -0.062 121.176 121.223 0.025 0.000 2.127 96 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 96 L C 3.061 179.956 176.870 0.042 0.000 1.089 96 L CA 1.297 56.153 54.840 0.027 0.000 0.757 96 L CB -0.558 41.510 42.059 0.013 0.000 0.899 96 L HN 0.675 nan 8.230 nan 0.000 0.434 97 R N -0.163 120.362 120.500 0.042 0.000 2.241 97 R HA -0.122 4.217 4.340 -0.001 0.000 0.224 97 R C 1.270 177.612 176.300 0.071 0.000 1.101 97 R CA 0.858 56.987 56.100 0.048 0.000 0.995 97 R CB -0.231 30.093 30.300 0.041 0.000 0.870 97 R HN 0.377 nan 8.270 nan 0.000 0.463 98 D N 0.410 120.864 120.400 0.089 0.000 2.349 98 D HA -0.058 4.581 4.640 -0.001 0.000 0.224 98 D C 0.477 176.899 176.300 0.203 0.000 1.029 98 D CA 0.717 54.807 54.000 0.150 0.000 0.879 98 D CB 0.178 41.055 40.800 0.128 0.000 0.906 98 D HN 0.198 nan 8.370 nan 0.000 0.528 99 T N -0.718 113.917 114.554 0.134 0.000 2.761 99 T HA 0.574 4.923 4.350 -0.001 0.000 0.296 99 T C -0.118 174.646 174.700 0.106 0.000 0.934 99 T CA -0.436 61.749 62.100 0.141 0.000 1.091 99 T CB 1.403 70.326 68.868 0.092 0.000 0.896 99 T HN 0.061 nan 8.240 nan 0.000 0.515 100 A N 3.493 126.381 122.820 0.114 0.000 2.438 100 A HA 0.624 4.944 4.320 -0.001 0.000 0.301 100 A C -0.956 176.576 177.584 -0.088 0.000 1.101 100 A CA -0.876 51.131 52.037 -0.050 0.000 0.621 100 A CB 0.758 19.628 19.000 -0.216 0.000 1.350 100 A HN 0.865 nan 8.150 nan 0.000 0.496 101 V N 0.675 120.471 119.914 -0.196 0.000 2.465 101 V HA 0.461 4.581 4.120 -0.001 0.000 0.279 101 V C -1.169 174.663 176.094 -0.437 0.000 1.045 101 V CA 0.089 62.241 62.300 -0.246 0.000 0.938 101 V CB 0.557 32.204 31.823 -0.293 0.000 0.986 101 V HN 0.628 nan 8.190 nan 0.000 0.467 102 Y N 3.898 124.104 120.300 -0.157 0.000 2.328 102 Y HA 0.576 5.126 4.550 -0.001 0.000 0.336 102 Y C -0.455 175.413 175.900 -0.055 0.000 0.960 102 Y CA -0.658 57.477 58.100 0.058 0.000 1.134 102 Y CB 1.392 40.013 38.460 0.269 0.000 1.166 102 Y HN 0.536 nan 8.280 nan 0.000 0.464 103 Y N 1.892 122.415 120.300 0.371 0.000 2.330 103 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 103 Y C 0.003 175.887 175.900 -0.026 0.000 1.036 103 Y CA -1.023 57.209 58.100 0.220 0.000 1.125 103 Y CB 1.387 40.075 38.460 0.380 0.000 1.194 103 Y HN 0.603 nan 8.280 nan 0.000 0.469 104 c N 7.789 126.219 118.600 -0.284 0.000 2.264 104 c HA 0.820 5.389 4.570 -0.001 0.000 0.324 104 c C -0.205 173.680 174.090 -0.342 0.000 1.267 104 c CA -0.732 55.096 56.329 -0.836 0.000 1.618 104 c CB -1.995 39.744 42.510 -1.285 0.000 2.278 104 c HN 0.793 nan 8.230 nan 0.000 0.499 105 I N 5.288 125.717 120.570 -0.235 0.000 2.892 105 I HA 0.904 5.073 4.170 -0.001 0.000 0.306 105 I C -0.668 175.452 176.117 0.004 0.000 1.078 105 I CA -0.736 60.454 61.300 -0.183 0.000 1.032 105 I CB 2.054 39.781 38.000 -0.455 0.000 1.229 105 I HN 0.507 nan 8.210 nan 0.000 0.435 106 V N 1.235 121.165 119.914 0.026 0.000 2.588 106 V HA 0.728 4.848 4.120 -0.001 0.000 0.304 106 V C -1.663 174.591 176.094 0.267 0.000 1.042 106 V CA -0.260 62.139 62.300 0.165 0.000 0.877 106 V CB 1.484 33.332 31.823 0.041 0.000 0.996 106 V HN 1.007 nan 8.190 nan 0.000 0.425 107 W N 3.330 124.731 121.300 0.168 0.000 3.256 107 W HA 0.782 5.441 4.660 -0.001 0.000 0.324 107 W C 0.290 176.903 176.519 0.158 0.000 1.196 107 W CA -0.092 57.299 57.345 0.075 0.000 1.206 107 W CB 2.302 31.692 29.460 -0.116 0.000 1.385 107 W HN 0.900 nan 8.180 nan 0.000 0.522 108 G N 2.044 110.520 108.800 -0.539 0.000 3.528 108 G HA2 0.488 4.447 3.960 -0.001 0.000 0.266 108 G HA3 0.488 4.447 3.960 -0.001 0.000 0.266 108 G C 0.180 174.546 174.900 -0.889 0.000 1.004 108 G CA 0.297 45.086 45.100 -0.519 0.000 0.853 108 G HN 1.485 nan 8.290 nan 0.000 0.501 109 G N -1.431 106.276 108.800 -1.822 0.000 2.484 109 G HA2 0.275 4.235 3.960 -0.001 0.000 0.685 109 G HA3 0.275 4.235 3.960 -0.001 0.000 0.685 109 G C -0.087 174.563 174.900 -0.418 0.000 1.294 109 G CA -0.039 44.235 45.100 -1.377 0.000 0.879 109 G HN 1.183 nan 8.290 nan 0.000 0.646 110 Y N -1.102 119.140 120.300 -0.097 0.000 2.832 110 Y HA -0.339 4.211 4.550 -0.001 0.000 0.490 110 Y C 1.489 177.487 175.900 0.163 0.000 1.101 110 Y CA 3.270 61.407 58.100 0.062 0.000 2.919 110 Y CB -1.036 37.403 38.460 -0.035 0.000 0.865 110 Y HN 0.954 nan 8.280 nan 0.000 0.549 111 Q N 2.438 122.377 119.800 0.231 0.000 2.500 111 Q HA 0.154 4.494 4.340 -0.001 0.000 0.215 111 Q C 0.432 176.599 176.000 0.277 0.000 1.062 111 Q CA 0.513 56.423 55.803 0.179 0.000 0.996 111 Q CB 0.402 29.249 28.738 0.182 0.000 1.239 111 Q HN 0.591 nan 8.270 nan 0.000 0.578 112 K N -1.179 119.281 120.400 0.101 0.000 2.187 112 K HA 0.303 4.622 4.320 -0.001 0.000 0.247 112 K C -0.425 176.169 176.600 -0.010 0.000 1.019 112 K CA -0.475 55.813 56.287 0.001 0.000 0.893 112 K CB 0.275 32.752 32.500 -0.038 0.000 1.025 112 K HN 0.198 nan 8.250 nan 0.000 0.500 113 V N 0.358 120.132 119.914 -0.233 0.000 2.547 113 V HA 0.348 4.467 4.120 -0.001 0.000 0.299 113 V C -0.355 175.608 176.094 -0.220 0.000 1.040 113 V CA -0.903 61.202 62.300 -0.325 0.000 0.913 113 V CB 1.555 32.989 31.823 -0.649 0.000 0.992 113 V HN 0.897 nan 8.190 nan 0.000 0.449 114 T N 3.886 118.299 114.554 -0.234 0.000 2.861 114 T HA 0.673 5.023 4.350 -0.001 0.000 0.287 114 T C -0.925 173.618 174.700 -0.262 0.000 1.003 114 T CA -0.115 61.903 62.100 -0.136 0.000 0.977 114 T CB 1.016 69.848 68.868 -0.060 0.000 0.996 114 T HN 0.344 nan 8.240 nan 0.000 0.448 115 F N 1.330 121.183 119.950 -0.163 0.000 2.421 115 F HA 0.657 5.184 4.527 -0.001 0.000 0.337 115 F C 1.094 176.854 175.800 -0.066 0.000 1.105 115 F CA -0.277 57.618 58.000 -0.175 0.000 1.049 115 F CB 1.495 40.269 39.000 -0.377 0.000 1.139 115 F HN 0.718 nan 8.300 nan 0.000 0.479 116 G N 0.267 109.168 108.800 0.168 0.000 3.075 116 G HA2 0.287 4.246 3.960 -0.001 0.000 0.156 116 G HA3 0.287 4.246 3.960 -0.001 0.000 0.156 116 G C 0.488 175.592 174.900 0.339 0.000 1.403 116 G CA 0.472 45.678 45.100 0.178 0.000 1.033 116 G HN 0.585 nan 8.290 nan 0.000 0.589 117 T N -2.233 112.501 114.554 0.300 0.000 3.098 117 T HA 0.471 4.820 4.350 -0.001 0.000 0.246 117 T C 0.804 175.618 174.700 0.192 0.000 0.983 117 T CA 1.646 63.873 62.100 0.212 0.000 1.094 117 T CB -0.334 68.604 68.868 0.116 0.000 1.035 117 T HN 2.180 nan 8.240 nan 0.000 0.456 118 G N 0.303 109.163 108.800 0.100 0.000 2.570 118 G HA2 0.034 3.993 3.960 -0.001 0.000 0.686 118 G HA3 0.034 3.993 3.960 -0.001 0.000 0.686 118 G C -0.662 174.220 174.900 -0.029 0.000 1.257 118 G CA -0.358 44.640 45.100 -0.170 0.000 0.846 118 G HN 0.387 nan 8.290 nan 0.000 0.627 119 T N 0.977 115.545 114.554 0.022 0.000 2.772 119 T HA 0.500 4.850 4.350 -0.001 0.000 0.288 119 T C 0.389 175.151 174.700 0.103 0.000 0.994 119 T CA -0.381 61.776 62.100 0.096 0.000 0.951 119 T CB 1.346 70.316 68.868 0.170 0.000 0.933 119 T HN 0.758 nan 8.240 nan 0.000 0.447 120 K N 4.048 124.486 120.400 0.063 0.000 2.336 120 K HA 0.237 4.556 4.320 -0.001 0.000 0.290 120 K C -0.610 176.058 176.600 0.113 0.000 1.067 120 K CA -0.595 55.736 56.287 0.074 0.000 0.962 120 K CB -0.342 32.184 32.500 0.044 0.000 1.008 120 K HN 0.343 nan 8.250 nan 0.000 0.467 121 L N 5.314 126.648 121.223 0.185 0.000 2.283 121 L HA 0.272 4.612 4.340 -0.001 0.000 0.287 121 L C -0.787 176.152 176.870 0.115 0.000 1.073 121 L CA 0.299 55.230 54.840 0.151 0.000 0.822 121 L CB 0.808 42.989 42.059 0.203 0.000 1.186 121 L HN 0.606 nan 8.230 nan 0.000 0.436 122 Q N 4.985 124.828 119.800 0.072 0.000 2.296 122 Q HA 0.345 4.684 4.340 -0.001 0.000 0.257 122 Q C -0.755 175.271 176.000 0.043 0.000 0.942 122 Q CA -0.508 55.330 55.803 0.059 0.000 0.939 122 Q CB 1.835 30.603 28.738 0.049 0.000 1.198 122 Q HN 0.469 nan 8.270 nan 0.000 0.429 123 V N 4.524 124.464 119.914 0.043 0.000 2.406 123 V HA 0.242 4.361 4.120 -0.001 0.000 0.272 123 V C 0.173 176.275 176.094 0.014 0.000 1.043 123 V CA -0.522 61.792 62.300 0.024 0.000 0.915 123 V CB 0.845 32.685 31.823 0.028 0.000 0.988 123 V HN 0.566 nan 8.190 nan 0.000 0.466 124 I N 8.157 128.729 120.570 0.004 0.000 2.339 124 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 124 I C -2.078 174.028 176.117 -0.019 0.000 0.994 124 I CA -2.810 58.488 61.300 -0.004 0.000 1.191 124 I CB 1.654 39.656 38.000 0.003 0.000 1.343 124 I HN 0.414 nan 8.210 nan 0.000 0.458 125 P HA 0.374 nan 4.420 nan 0.000 0.279 125 P C -0.611 176.651 177.300 -0.063 0.000 1.252 125 P CA -0.564 62.501 63.100 -0.058 0.000 0.811 125 P CB 1.644 33.290 31.700 -0.089 0.000 1.035 126 I N 2.092 122.621 120.570 -0.068 0.000 2.353 126 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 126 I C 0.643 176.697 176.117 -0.105 0.000 0.992 126 I CA -0.177 61.082 61.300 -0.067 0.000 1.268 126 I CB 0.895 38.867 38.000 -0.045 0.000 1.387 126 I HN 0.206 nan 8.210 nan 0.000 0.478 127 Q N 4.520 124.257 119.800 -0.106 0.000 2.241 127 Q HA 0.476 4.816 4.340 -0.001 0.000 0.262 127 Q C -0.922 175.026 176.000 -0.087 0.000 1.014 127 Q CA -0.824 54.895 55.803 -0.140 0.000 0.885 127 Q CB 1.032 29.677 28.738 -0.155 0.000 1.311 127 Q HN 0.387 nan 8.270 nan 0.000 0.461 128 N N 1.441 120.090 118.700 -0.086 0.000 2.706 128 N HA 0.366 5.105 4.740 -0.001 0.000 0.240 128 N C -2.449 173.050 175.510 -0.017 0.000 1.039 128 N CA -1.014 52.015 53.050 -0.034 0.000 0.888 128 N CB 0.581 39.059 38.487 -0.015 0.000 1.128 128 N HN 0.215 nan 8.380 nan 0.000 0.512 129 P HA 0.335 nan 4.420 nan 0.000 0.276 129 P C -0.649 176.671 177.300 0.033 0.000 1.244 129 P CA -0.252 62.848 63.100 0.000 0.000 0.801 129 P CB 0.922 32.632 31.700 0.017 0.000 1.006 130 D N 0.487 120.914 120.400 0.046 0.000 2.968 130 D HA 0.183 4.822 4.640 -0.001 0.000 0.301 130 D C -2.642 173.718 176.300 0.099 0.000 1.226 130 D CA -1.687 52.358 54.000 0.075 0.000 0.746 130 D CB 0.222 41.077 40.800 0.092 0.000 1.278 130 D HN 0.125 nan 8.370 nan 0.000 0.544 131 P HA 0.396 nan 4.420 nan 0.000 0.267 131 P C -0.815 176.540 177.300 0.091 0.000 1.205 131 P CA -0.138 63.043 63.100 0.135 0.000 0.765 131 P CB 1.404 33.235 31.700 0.219 0.000 0.828 132 A N 3.131 125.945 122.820 -0.009 0.000 2.587 132 A HA 0.599 4.918 4.320 -0.001 0.000 0.293 132 A C -1.284 175.995 177.584 -0.507 0.000 1.087 132 A CA -0.612 51.209 52.037 -0.359 0.000 0.692 132 A CB 1.617 20.317 19.000 -0.501 0.000 1.291 132 A HN 0.255 nan 8.150 nan 0.000 0.407 133 V N 2.114 121.524 119.914 -0.841 0.000 2.350 133 V HA 0.463 4.583 4.120 -0.001 0.000 0.285 133 V C -1.312 174.499 176.094 -0.473 0.000 1.014 133 V CA -0.295 61.692 62.300 -0.522 0.000 0.831 133 V CB 0.256 31.777 31.823 -0.502 0.000 1.000 133 V HN 0.724 nan 8.190 nan 0.000 0.433 134 Y N 2.044 122.352 120.300 0.013 0.000 2.496 134 Y HA 0.577 5.127 4.550 -0.001 0.000 0.331 134 Y C 0.361 176.309 175.900 0.079 0.000 1.140 134 Y CA -0.827 57.281 58.100 0.014 0.000 1.166 134 Y CB 1.419 39.896 38.460 0.028 0.000 1.249 134 Y HN 0.526 nan 8.280 nan 0.000 0.479 135 Q N 1.725 121.668 119.800 0.238 0.000 2.271 135 Q HA 0.574 4.913 4.340 -0.001 0.000 0.258 135 Q C -1.957 174.135 176.000 0.154 0.000 0.936 135 Q CA -0.789 55.123 55.803 0.181 0.000 0.909 135 Q CB 0.872 29.688 28.738 0.130 0.000 1.253 135 Q HN 0.595 nan 8.270 nan 0.000 0.440 136 L N 3.502 124.811 121.223 0.144 0.000 2.346 136 L HA 0.541 4.881 4.340 -0.001 0.000 0.276 136 L C -0.345 176.573 176.870 0.081 0.000 1.006 136 L CA -0.548 54.350 54.840 0.097 0.000 0.817 136 L CB 1.566 43.680 42.059 0.091 0.000 1.272 136 L HN 0.539 nan 8.230 nan 0.000 0.421 137 R N 1.000 121.533 120.500 0.055 0.000 2.540 137 R HA 0.297 4.637 4.340 -0.001 0.000 0.287 137 R C -0.605 175.710 176.300 0.025 0.000 0.980 137 R CA -0.899 55.228 56.100 0.045 0.000 0.966 137 R CB 1.274 31.596 30.300 0.038 0.000 1.106 137 R HN 0.597 nan 8.270 nan 0.000 0.480 138 D N 0.359 120.770 120.400 0.018 0.000 2.423 138 D HA -0.051 4.588 4.640 -0.001 0.000 0.238 138 D C 0.670 176.970 176.300 0.000 0.000 1.142 138 D CA 0.477 54.477 54.000 -0.000 0.000 0.884 138 D CB 1.138 41.935 40.800 -0.006 0.000 1.199 138 D HN 0.337 nan 8.370 nan 0.000 0.438 139 S N 2.151 117.847 115.700 -0.008 0.000 2.406 139 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 139 S C 1.622 176.219 174.600 -0.005 0.000 1.020 139 S CA 0.906 59.102 58.200 -0.007 0.000 0.965 139 S CB 0.089 63.282 63.200 -0.012 0.000 0.798 139 S HN 0.468 nan 8.310 nan 0.000 0.488 140 K N 0.053 120.449 120.400 -0.007 0.000 1.973 140 K HA 0.029 4.349 4.320 -0.001 0.000 0.212 140 K C 2.033 178.633 176.600 0.000 0.000 1.047 140 K CA 1.573 57.857 56.287 -0.005 0.000 0.937 140 K CB -0.314 32.182 32.500 -0.007 0.000 0.721 140 K HN 0.282 nan 8.250 nan 0.000 0.440 141 S N -0.701 115.001 115.700 0.004 0.000 5.689 141 S HA 0.001 4.470 4.470 -0.001 0.000 0.127 141 S C -0.830 173.777 174.600 0.011 0.000 1.086 141 S CA 0.041 58.244 58.200 0.005 0.000 1.406 141 S CB 0.307 63.508 63.200 0.002 0.000 2.070 141 S HN 0.318 nan 8.310 nan 0.000 0.631 142 S N 2.486 118.196 115.700 0.016 0.000 2.486 142 S HA 0.573 5.042 4.470 -0.001 0.000 0.144 142 S C -1.860 172.757 174.600 0.028 0.000 1.542 142 S CA -0.029 58.182 58.200 0.018 0.000 1.262 142 S CB 0.611 63.821 63.200 0.016 0.000 1.462 142 S HN 0.628 nan 8.310 nan 0.000 0.381 143 D N 0.159 120.579 120.400 0.033 0.000 3.279 143 D HA 0.004 4.644 4.640 -0.001 0.000 0.170 143 D C -0.859 175.475 176.300 0.055 0.000 1.215 143 D CA -0.508 53.522 54.000 0.048 0.000 1.618 143 D CB -1.425 39.402 40.800 0.046 0.000 1.028 143 D HN 0.474 nan 8.370 nan 0.000 0.783 144 K N 0.435 120.870 120.400 0.059 0.000 5.760 144 K HA -0.033 4.287 4.320 -0.001 0.000 0.466 144 K C -0.393 176.244 176.600 0.062 0.000 1.122 144 K CA 1.403 57.720 56.287 0.050 0.000 1.299 144 K CB -1.500 31.012 32.500 0.020 0.000 1.874 144 K HN 0.812 nan 8.250 nan 0.000 0.355 145 S N -0.370 115.389 115.700 0.099 0.000 2.625 145 S HA 0.819 5.288 4.470 -0.001 0.000 0.271 145 S C -0.552 174.158 174.600 0.182 0.000 1.161 145 S CA -0.350 57.924 58.200 0.123 0.000 0.820 145 S CB 2.664 65.948 63.200 0.140 0.000 1.137 145 S HN 0.944 nan 8.310 nan 0.000 0.470 146 V N -1.984 118.050 119.914 0.200 0.000 3.114 146 V HA 0.851 4.971 4.120 -0.001 0.000 0.308 146 V C -0.902 175.378 176.094 0.309 0.000 1.168 146 V CA -0.838 61.633 62.300 0.285 0.000 1.015 146 V CB 1.034 32.971 31.823 0.189 0.000 1.050 146 V HN 1.206 nan 8.190 nan 0.000 0.433 147 c N 4.065 122.901 118.600 0.394 0.000 2.322 147 c HA 0.792 5.361 4.570 -0.001 0.000 0.324 147 c C -0.294 174.081 174.090 0.476 0.000 1.284 147 c CA -0.396 56.161 56.329 0.380 0.000 1.606 147 c CB 0.475 43.183 42.510 0.330 0.000 2.251 147 c HN 0.916 nan 8.230 nan 0.000 0.502 148 L N 4.697 126.173 121.223 0.422 0.000 2.298 148 L HA 0.598 4.938 4.340 -0.001 0.000 0.284 148 L C -0.871 176.221 176.870 0.371 0.000 1.013 148 L CA -0.203 54.882 54.840 0.409 0.000 0.824 148 L CB 0.434 42.696 42.059 0.339 0.000 1.221 148 L HN 0.609 nan 8.230 nan 0.000 0.418 149 F N 5.061 125.077 119.950 0.110 0.000 2.391 149 F HA 0.707 5.234 4.527 -0.001 0.000 0.359 149 F C -0.091 175.780 175.800 0.118 0.000 1.122 149 F CA -0.144 57.761 58.000 -0.159 0.000 1.120 149 F CB 0.952 39.432 39.000 -0.868 0.000 1.142 149 F HN 0.607 nan 8.300 nan 0.000 0.483 150 T N 3.468 117.991 114.554 -0.051 0.000 2.816 150 T HA 0.380 4.730 4.350 -0.001 0.000 0.299 150 T C -0.915 173.652 174.700 -0.223 0.000 1.230 150 T CA -0.336 61.658 62.100 -0.176 0.000 1.007 150 T CB 1.083 69.982 68.868 0.051 0.000 1.289 150 T HN 0.527 nan 8.240 nan 0.000 0.508 151 D N 0.071 120.266 120.400 -0.341 0.000 3.012 151 D HA -0.133 4.507 4.640 -0.001 0.000 0.222 151 D C -0.148 176.022 176.300 -0.217 0.000 1.167 151 D CA 1.486 55.358 54.000 -0.214 0.000 0.854 151 D CB -2.110 38.707 40.800 0.028 0.000 1.107 151 D HN 0.519 nan 8.370 nan 0.000 0.421 152 F N 0.085 119.873 119.950 -0.269 0.000 2.371 152 F HA 0.441 4.968 4.527 -0.001 0.000 0.329 152 F C 0.954 176.662 175.800 -0.155 0.000 1.107 152 F CA -1.367 56.498 58.000 -0.224 0.000 1.137 152 F CB 0.641 39.415 39.000 -0.377 0.000 1.214 152 F HN -0.137 nan 8.300 nan 0.000 0.536 153 D N 1.049 121.533 120.400 0.141 0.000 2.357 153 D HA 0.013 4.653 4.640 -0.001 0.000 0.242 153 D C 0.362 176.751 176.300 0.147 0.000 1.153 153 D CA -0.269 53.771 54.000 0.065 0.000 0.918 153 D CB 1.686 42.518 40.800 0.053 0.000 1.181 153 D HN 0.637 nan 8.370 nan 0.000 0.435 154 S N 0.642 116.379 115.700 0.061 0.000 2.555 154 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 154 S C 1.540 176.195 174.600 0.092 0.000 0.978 154 S CA 0.210 58.458 58.200 0.080 0.000 0.934 154 S CB 0.035 63.243 63.200 0.014 0.000 0.766 154 S HN 0.452 nan 8.310 nan 0.000 0.533 155 Q N 0.974 120.822 119.800 0.080 0.000 2.311 155 Q HA 0.079 4.418 4.340 -0.001 0.000 0.203 155 Q C 0.497 176.536 176.000 0.064 0.000 0.954 155 Q CA 0.598 56.438 55.803 0.062 0.000 0.885 155 Q CB -0.522 28.243 28.738 0.045 0.000 0.963 155 Q HN 0.346 nan 8.270 nan 0.000 0.471 156 T N 2.612 117.221 114.554 0.091 0.000 2.870 156 T HA 0.152 4.501 4.350 -0.001 0.000 0.300 156 T C 0.183 174.862 174.700 -0.034 0.000 0.989 156 T CA -0.104 62.005 62.100 0.014 0.000 1.139 156 T CB 0.348 69.193 68.868 -0.040 0.000 0.920 156 T HN 0.040 nan 8.240 nan 0.000 0.537 157 N N 1.927 120.600 118.700 -0.044 0.000 2.342 157 N HA 0.359 5.099 4.740 -0.001 0.000 0.293 157 N C -0.917 174.572 175.510 -0.035 0.000 1.026 157 N CA -0.451 52.586 53.050 -0.022 0.000 0.857 157 N CB 2.214 40.712 38.487 0.018 0.000 1.256 157 N HN 0.374 nan 8.380 nan 0.000 0.484 158 V N 1.677 121.587 119.914 -0.006 0.000 2.432 158 V HA 0.311 4.430 4.120 -0.001 0.000 0.275 158 V C 0.355 176.508 176.094 0.097 0.000 1.043 158 V CA -0.025 62.315 62.300 0.065 0.000 0.925 158 V CB 1.159 33.070 31.823 0.148 0.000 0.985 158 V HN 0.644 nan 8.190 nan 0.000 0.466 159 S N 4.524 120.283 115.700 0.099 0.000 2.646 159 S HA 0.443 4.912 4.470 -0.001 0.000 0.276 159 S C -0.333 174.319 174.600 0.087 0.000 1.222 159 S CA -0.593 57.653 58.200 0.076 0.000 1.014 159 S CB 1.135 64.364 63.200 0.047 0.000 0.991 159 S HN 0.870 nan 8.310 nan 0.000 0.533 160 Q N 2.047 121.881 119.800 0.057 0.000 2.304 160 Q HA 0.171 4.511 4.340 -0.001 0.000 0.260 160 Q C -0.050 175.955 176.000 0.007 0.000 0.965 160 Q CA -0.070 55.756 55.803 0.038 0.000 0.898 160 Q CB 1.231 29.987 28.738 0.030 0.000 1.196 160 Q HN 0.786 nan 8.270 nan 0.000 0.402 161 S N 1.934 117.620 115.700 -0.023 0.000 2.516 161 S HA 0.118 4.588 4.470 -0.001 0.000 0.282 161 S C 0.647 175.207 174.600 -0.067 0.000 1.286 161 S CA -0.300 57.862 58.200 -0.062 0.000 1.066 161 S CB 0.877 64.002 63.200 -0.126 0.000 0.884 161 S HN 0.511 nan 8.310 nan 0.000 0.491 162 K N 0.881 121.247 120.400 -0.057 0.000 2.426 162 K HA 0.072 4.391 4.320 -0.001 0.000 0.193 162 K C 0.179 176.734 176.600 -0.075 0.000 1.028 162 K CA 0.151 56.406 56.287 -0.054 0.000 1.047 162 K CB 0.135 32.614 32.500 -0.036 0.000 0.821 162 K HN 0.663 nan 8.250 nan 0.000 0.513 163 D N 0.398 120.739 120.400 -0.098 0.000 2.346 163 D HA 0.028 4.668 4.640 -0.001 0.000 0.260 163 D C 0.292 176.474 176.300 -0.198 0.000 1.252 163 D CA 0.295 54.218 54.000 -0.128 0.000 0.895 163 D CB 1.324 42.050 40.800 -0.123 0.000 1.097 163 D HN -0.086 nan 8.370 nan 0.000 0.489 164 S N 2.827 118.422 115.700 -0.176 0.000 2.402 164 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 164 S C 1.154 175.531 174.600 -0.373 0.000 1.021 164 S CA 0.722 58.802 58.200 -0.199 0.000 0.974 164 S CB 0.093 63.231 63.200 -0.104 0.000 0.800 164 S HN 0.548 nan 8.310 nan 0.000 0.484 165 D N 0.542 120.714 120.400 -0.381 0.000 2.219 165 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 165 D C 0.224 175.927 176.300 -0.995 0.000 0.970 165 D CA 0.475 54.155 54.000 -0.533 0.000 0.851 165 D CB 0.094 40.718 40.800 -0.293 0.000 0.943 165 D HN 0.145 nan 8.370 nan 0.000 0.488 166 V N 1.043 120.474 119.914 -0.804 0.000 2.546 166 V HA 0.134 4.253 4.120 -0.001 0.000 0.284 166 V C -0.727 174.754 176.094 -1.023 0.000 1.050 166 V CA -0.397 61.397 62.300 -0.844 0.000 0.981 166 V CB 0.495 32.097 31.823 -0.369 0.000 0.990 166 V HN 0.042 nan 8.190 nan 0.000 0.474 167 Y N 4.686 124.549 120.300 -0.729 0.000 2.328 167 Y HA 0.665 5.214 4.550 -0.001 0.000 0.336 167 Y C 0.045 175.580 175.900 -0.608 0.000 0.960 167 Y CA -0.853 56.765 58.100 -0.803 0.000 1.134 167 Y CB 1.212 38.787 38.460 -1.475 0.000 1.166 167 Y HN 0.410 nan 8.280 nan 0.000 0.464 168 I N 3.526 124.005 120.570 -0.153 0.000 2.433 168 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 168 I C 0.205 176.396 176.117 0.124 0.000 1.001 168 I CA -0.882 60.434 61.300 0.026 0.000 1.119 168 I CB 2.125 40.160 38.000 0.059 0.000 1.289 168 I HN 0.644 nan 8.210 nan 0.000 0.438 169 T N 0.446 115.148 114.554 0.247 0.000 2.816 169 T HA 0.234 4.584 4.350 -0.001 0.000 0.282 169 T C -0.098 174.740 174.700 0.230 0.000 0.993 169 T CA -0.732 61.517 62.100 0.248 0.000 0.994 169 T CB 1.624 70.677 68.868 0.309 0.000 1.025 169 T HN 0.411 nan 8.240 nan 0.000 0.529 170 D N 0.386 120.897 120.400 0.186 0.000 2.357 170 D HA 0.164 4.803 4.640 -0.001 0.000 0.242 170 D C 0.282 176.696 176.300 0.191 0.000 1.153 170 D CA -0.434 53.666 54.000 0.166 0.000 0.918 170 D CB 0.911 41.787 40.800 0.126 0.000 1.181 170 D HN 0.755 nan 8.370 nan 0.000 0.435 171 K N 0.184 120.698 120.400 0.190 0.000 2.258 171 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 171 K C -1.052 175.639 176.600 0.151 0.000 1.007 171 K CA -0.551 55.871 56.287 0.225 0.000 0.941 171 K CB 0.918 33.597 32.500 0.298 0.000 0.966 171 K HN 0.279 nan 8.250 nan 0.000 0.480 172 C N 3.117 122.484 119.300 0.111 0.000 2.642 172 C HA 0.405 4.865 4.460 -0.001 0.000 0.344 172 C C -1.221 173.767 174.990 -0.003 0.000 1.110 172 C CA -0.614 58.442 59.018 0.063 0.000 1.298 172 C CB 1.077 28.866 27.740 0.083 0.000 1.827 172 C HN 0.659 nan 8.230 nan 0.000 0.467 173 V N 7.066 126.974 119.914 -0.011 0.000 2.383 173 V HA 0.493 4.613 4.120 -0.001 0.000 0.275 173 V C 0.026 176.100 176.094 -0.032 0.000 1.036 173 V CA -0.320 61.948 62.300 -0.054 0.000 0.889 173 V CB 0.992 32.786 31.823 -0.049 0.000 0.985 173 V HN 0.750 nan 8.190 nan 0.000 0.459 174 L N 2.031 123.230 121.223 -0.040 0.000 2.334 174 L HA 0.907 5.246 4.340 -0.001 0.000 0.272 174 L C -0.565 176.302 176.870 -0.005 0.000 1.020 174 L CA -0.389 54.447 54.840 -0.007 0.000 0.812 174 L CB 1.479 43.546 42.059 0.014 0.000 1.264 174 L HN 0.457 nan 8.230 nan 0.000 0.439 175 D N 2.682 123.090 120.400 0.014 0.000 2.462 175 D HA 0.399 5.039 4.640 -0.001 0.000 0.245 175 D C -0.898 175.436 176.300 0.056 0.000 1.122 175 D CA -0.270 53.745 54.000 0.026 0.000 0.864 175 D CB 1.086 41.891 40.800 0.008 0.000 1.098 175 D HN 0.683 nan 8.370 nan 0.000 0.541 176 M N 4.235 123.902 119.600 0.111 0.000 2.618 176 M HA 0.211 4.691 4.480 -0.001 0.000 0.322 176 M C 1.524 177.869 176.300 0.076 0.000 1.471 176 M CA -0.121 55.235 55.300 0.093 0.000 1.450 176 M CB 0.657 33.325 32.600 0.113 0.000 1.444 176 M HN 0.201 nan 8.290 nan 0.000 0.471 177 R N -0.071 120.454 120.500 0.042 0.000 2.148 177 R HA -0.096 4.243 4.340 -0.001 0.000 0.227 177 R C 2.253 178.568 176.300 0.025 0.000 1.103 177 R CA 1.073 57.191 56.100 0.030 0.000 0.983 177 R CB -0.241 30.068 30.300 0.016 0.000 0.874 177 R HN 0.586 nan 8.270 nan 0.000 0.451 178 S N 0.757 116.469 115.700 0.019 0.000 2.370 178 S HA -0.097 4.372 4.470 -0.001 0.000 0.226 178 S C 1.652 176.259 174.600 0.011 0.000 1.033 178 S CA 1.353 59.557 58.200 0.008 0.000 1.011 178 S CB 0.092 63.290 63.200 -0.004 0.000 0.852 178 S HN 0.235 nan 8.310 nan 0.000 0.457 179 M N 0.308 119.923 119.600 0.026 0.000 2.313 179 M HA 0.234 4.713 4.480 -0.001 0.000 0.273 179 M C -0.173 176.178 176.300 0.085 0.000 1.049 179 M CA 0.046 55.365 55.300 0.031 0.000 1.004 179 M CB 0.717 33.310 32.600 -0.011 0.000 1.461 179 M HN 0.023 nan 8.290 nan 0.000 0.514 180 D N 1.702 122.153 120.400 0.085 0.000 2.812 180 D HA -0.241 4.399 4.640 -0.001 0.000 0.237 180 D C -1.484 174.904 176.300 0.147 0.000 1.162 180 D CA 0.833 54.883 54.000 0.083 0.000 0.740 180 D CB -0.756 40.073 40.800 0.048 0.000 1.000 180 D HN 0.352 nan 8.370 nan 0.000 0.416 181 F N 1.592 121.526 119.950 -0.026 0.000 2.607 181 F HA 0.431 4.957 4.527 -0.001 0.000 0.322 181 F C -0.910 174.867 175.800 -0.039 0.000 1.176 181 F CA -0.826 57.155 58.000 -0.032 0.000 0.977 181 F CB 0.962 39.944 39.000 -0.031 0.000 1.242 181 F HN -0.245 nan 8.300 nan 0.000 0.465 182 K N 3.905 123.994 120.400 -0.518 0.000 2.156 182 K HA 0.735 5.054 4.320 -0.001 0.000 0.254 182 K C -0.993 175.258 176.600 -0.582 0.000 0.950 182 K CA -0.720 55.345 56.287 -0.369 0.000 0.849 182 K CB 1.883 34.227 32.500 -0.261 0.000 1.100 182 K HN 0.677 nan 8.250 nan 0.000 0.434 183 S N 1.010 116.532 115.700 -0.297 0.000 2.537 183 S HA 0.469 4.938 4.470 -0.001 0.000 0.270 183 S C -0.864 173.565 174.600 -0.285 0.000 1.142 183 S CA -1.068 56.956 58.200 -0.292 0.000 0.870 183 S CB 1.441 64.597 63.200 -0.073 0.000 1.112 183 S HN 0.447 nan 8.310 nan 0.000 0.466 184 N N 1.332 119.739 118.700 -0.489 0.000 2.492 184 N HA 0.775 5.515 4.740 -0.001 0.000 0.289 184 N C -0.862 174.202 175.510 -0.744 0.000 1.133 184 N CA -0.367 52.295 53.050 -0.646 0.000 0.961 184 N CB 1.825 39.668 38.487 -1.073 0.000 1.186 184 N HN 0.953 nan 8.380 nan 0.000 0.493 185 S N -1.210 114.266 115.700 -0.374 0.000 2.542 185 S HA 0.772 5.242 4.470 -0.001 0.000 0.276 185 S C -1.205 173.504 174.600 0.182 0.000 1.148 185 S CA -1.054 57.091 58.200 -0.091 0.000 0.886 185 S CB 1.302 64.492 63.200 -0.017 0.000 1.109 185 S HN 0.674 nan 8.310 nan 0.000 0.458 186 A N 1.579 124.590 122.820 0.318 0.000 2.350 186 A HA 0.957 5.276 4.320 -0.001 0.000 0.318 186 A C -0.906 176.965 177.584 0.479 0.000 1.132 186 A CA -0.986 51.284 52.037 0.388 0.000 0.811 186 A CB 1.582 20.850 19.000 0.447 0.000 1.313 186 A HN 1.233 nan 8.150 nan 0.000 0.454 187 V N 0.176 120.399 119.914 0.515 0.000 2.656 187 V HA 0.756 4.876 4.120 -0.001 0.000 0.307 187 V C 0.122 176.569 176.094 0.588 0.000 1.051 187 V CA -0.179 62.455 62.300 0.557 0.000 0.893 187 V CB 1.554 33.637 31.823 0.433 0.000 0.999 187 V HN 1.391 nan 8.190 nan 0.000 0.426 188 A N 4.241 127.387 122.820 0.543 0.000 2.386 188 A HA 1.025 5.344 4.320 -0.001 0.000 0.311 188 A C -1.311 176.606 177.584 0.555 0.000 1.068 188 A CA -0.576 51.646 52.037 0.309 0.000 0.743 188 A CB 1.486 20.343 19.000 -0.237 0.000 1.258 188 A HN 1.389 nan 8.150 nan 0.000 0.429 189 W N 0.612 121.953 121.300 0.067 0.000 3.025 189 W HA 0.813 5.472 4.660 -0.000 0.000 0.343 189 W C -0.727 175.332 176.519 -0.766 0.000 1.246 189 W CA -0.352 56.880 57.345 -0.188 0.000 1.178 189 W CB 0.863 30.328 29.460 0.008 0.000 1.463 189 W HN 1.088 nan 8.180 nan 0.000 0.578 190 S N -0.240 114.932 115.700 -0.881 0.000 2.636 190 S HA 0.287 4.756 4.470 -0.001 0.000 0.266 190 S C -0.798 173.641 174.600 -0.268 0.000 1.147 190 S CA -0.480 57.235 58.200 -0.807 0.000 0.815 190 S CB 1.197 63.580 63.200 -1.361 0.000 1.119 190 S HN 0.583 nan 8.310 nan 0.000 0.470 191 N N 0.686 119.301 118.700 -0.141 0.000 2.282 191 N HA 0.268 5.007 4.740 -0.001 0.000 0.185 191 N C -0.291 175.219 175.510 -0.001 0.000 1.099 191 N CA 0.162 53.205 53.050 -0.011 0.000 0.878 191 N CB 0.166 38.671 38.487 0.029 0.000 0.993 191 N HN 0.424 nan 8.380 nan 0.000 0.481 192 K N 0.265 120.646 120.400 -0.033 0.000 2.455 192 K HA 0.065 4.384 4.320 -0.001 0.000 0.269 192 K C 0.733 177.381 176.600 0.081 0.000 0.972 192 K CA 0.212 56.512 56.287 0.022 0.000 0.938 192 K CB 0.474 32.989 32.500 0.024 0.000 0.931 192 K HN 0.005 nan 8.250 nan 0.000 0.507 193 S N 1.208 116.943 115.700 0.059 0.000 2.461 193 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 193 S C 0.847 175.486 174.600 0.065 0.000 1.005 193 S CA 1.072 59.308 58.200 0.060 0.000 0.942 193 S CB -0.043 63.178 63.200 0.035 0.000 0.776 193 S HN 0.690 nan 8.310 nan 0.000 0.514 194 D N -0.202 120.238 120.400 0.067 0.000 2.398 194 D HA 0.066 4.705 4.640 -0.001 0.000 0.210 194 D C 0.150 176.482 176.300 0.053 0.000 1.094 194 D CA -0.457 53.566 54.000 0.039 0.000 0.839 194 D CB -0.384 40.424 40.800 0.013 0.000 0.963 194 D HN 0.317 nan 8.370 nan 0.000 0.506 195 F N 2.537 122.462 119.950 -0.043 0.000 2.571 195 F HA 0.348 4.874 4.527 -0.001 0.000 0.384 195 F C 0.070 175.856 175.800 -0.022 0.000 1.058 195 F CA -0.403 57.568 58.000 -0.049 0.000 1.200 195 F CB 0.460 39.428 39.000 -0.054 0.000 1.077 195 F HN 0.070 nan 8.300 nan 0.000 0.558 196 A N 4.814 127.257 122.820 -0.627 0.000 2.564 196 A HA 0.446 4.766 4.320 -0.001 0.000 0.288 196 A C 0.261 177.471 177.584 -0.623 0.000 1.164 196 A CA -0.486 51.266 52.037 -0.476 0.000 0.712 196 A CB 0.594 19.472 19.000 -0.204 0.000 1.303 196 A HN 0.846 nan 8.150 nan 0.000 0.418 197 c N -0.238 118.186 118.600 -0.293 0.000 2.450 197 c HA 0.175 4.744 4.570 -0.001 0.000 0.279 197 c C 3.055 177.159 174.090 0.023 0.000 1.335 197 c CA 1.276 57.533 56.329 -0.121 0.000 1.749 197 c CB -1.398 41.143 42.510 0.052 0.000 1.963 197 c HN 0.924 nan 8.230 nan 0.000 0.501 198 A N 2.440 125.236 122.820 -0.040 0.000 1.948 198 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 198 A C 1.668 179.140 177.584 -0.187 0.000 1.177 198 A CA 2.440 54.396 52.037 -0.136 0.000 0.636 198 A CB -0.568 18.313 19.000 -0.197 0.000 0.815 198 A HN 0.805 nan 8.150 nan 0.000 0.449 199 N N -1.688 116.895 118.700 -0.195 0.000 2.184 199 N HA 0.382 5.121 4.740 -0.001 0.000 0.206 199 N C 1.145 176.520 175.510 -0.225 0.000 1.151 199 N CA 0.816 53.752 53.050 -0.190 0.000 0.878 199 N CB -0.285 38.092 38.487 -0.184 0.000 1.014 199 N HN 0.227 nan 8.380 nan 0.000 0.512 200 A N 0.434 123.048 122.820 -0.342 0.000 1.948 200 A HA -0.038 4.282 4.320 -0.001 0.000 0.220 200 A C 0.676 177.937 177.584 -0.538 0.000 1.177 200 A CA 1.035 52.748 52.037 -0.540 0.000 0.636 200 A CB -0.830 17.786 19.000 -0.639 0.000 0.815 200 A HN 0.334 nan 8.150 nan 0.000 0.449 201 F N -0.458 119.445 119.950 -0.078 0.000 2.837 201 F HA 0.245 4.772 4.527 -0.001 0.000 0.298 201 F C 1.163 176.896 175.800 -0.110 0.000 1.161 201 F CA -0.539 57.398 58.000 -0.104 0.000 1.353 201 F CB -0.179 38.680 39.000 -0.236 0.000 0.951 201 F HN 0.045 nan 8.300 nan 0.000 0.508 202 N N 0.844 119.536 118.700 -0.013 0.000 2.585 202 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 202 N C 1.705 177.201 175.510 -0.024 0.000 1.102 202 N CA 0.731 53.759 53.050 -0.036 0.000 0.920 202 N CB -0.225 38.220 38.487 -0.069 0.000 0.963 202 N HN 0.378 nan 8.380 nan 0.000 0.447 203 N N -0.817 117.879 118.700 -0.006 0.000 2.205 203 N HA 0.043 4.782 4.740 -0.001 0.000 0.201 203 N C -0.556 174.964 175.510 0.016 0.000 1.128 203 N CA -0.050 52.998 53.050 -0.004 0.000 0.867 203 N CB 0.476 38.954 38.487 -0.015 0.000 0.996 203 N HN -0.129 nan 8.380 nan 0.000 0.503 204 S N 0.323 116.043 115.700 0.033 0.000 2.745 204 S HA 0.513 4.982 4.470 -0.001 0.000 0.292 204 S C 0.356 174.941 174.600 -0.025 0.000 1.133 204 S CA -0.596 57.611 58.200 0.012 0.000 0.998 204 S CB 1.608 64.817 63.200 0.016 0.000 1.087 204 S HN 0.140 nan 8.310 nan 0.000 0.551 205 I N 2.607 123.157 120.570 -0.033 0.000 2.448 205 I HA 0.261 4.431 4.170 -0.001 0.000 0.284 205 I C 0.104 176.193 176.117 -0.048 0.000 1.135 205 I CA -0.249 61.032 61.300 -0.032 0.000 1.207 205 I CB -0.341 37.651 38.000 -0.013 0.000 1.548 205 I HN 0.524 nan 8.210 nan 0.000 0.543 206 I N 2.661 123.172 120.570 -0.097 0.000 2.836 206 I HA 0.345 4.514 4.170 -0.001 0.000 0.285 206 I C -1.946 174.175 176.117 0.008 0.000 1.174 206 I CA -1.507 59.730 61.300 -0.105 0.000 1.405 206 I CB -0.085 37.727 38.000 -0.314 0.000 1.385 206 I HN 0.172 nan 8.210 nan 0.000 0.594 207 P HA 0.164 nan 4.420 nan 0.000 0.274 207 P C -0.059 177.292 177.300 0.084 0.000 1.237 207 P CA -0.240 62.906 63.100 0.077 0.000 0.793 207 P CB 0.862 32.624 31.700 0.104 0.000 0.977 208 E N 0.456 120.698 120.200 0.069 0.000 2.110 208 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 208 E C 0.955 177.613 176.600 0.096 0.000 0.988 208 E CA 1.408 57.849 56.400 0.069 0.000 0.804 208 E CB -0.148 29.582 29.700 0.049 0.000 0.745 208 E HN 0.601 nan 8.360 nan 0.000 0.458 209 D N 0.492 120.950 120.400 0.098 0.000 2.328 209 D HA -0.039 4.601 4.640 -0.001 0.000 0.226 209 D C 0.080 176.467 176.300 0.144 0.000 1.066 209 D CA 0.133 54.197 54.000 0.107 0.000 0.861 209 D CB -0.353 40.495 40.800 0.079 0.000 0.912 209 D HN -0.194 nan 8.370 nan 0.000 0.521 210 T N 1.673 116.326 114.554 0.165 0.000 2.908 210 T HA -0.025 4.325 4.350 -0.001 0.000 0.301 210 T C -0.283 174.521 174.700 0.174 0.000 1.019 210 T CA -0.174 62.006 62.100 0.134 0.000 1.152 210 T CB 0.134 69.051 68.868 0.083 0.000 0.966 210 T HN 0.075 nan 8.240 nan 0.000 0.540 211 F N 4.874 124.752 119.950 -0.120 0.000 2.424 211 F HA 0.486 5.012 4.527 -0.001 0.000 0.356 211 F C -1.050 174.571 175.800 -0.297 0.000 1.110 211 F CA -2.043 55.898 58.000 -0.098 0.000 1.161 211 F CB -0.166 38.790 39.000 -0.073 0.000 1.115 211 F HN 0.417 nan 8.300 nan 0.000 0.507 212 F N 7.417 127.187 119.950 -0.300 0.000 2.359 212 F HA 0.416 4.942 4.527 -0.001 0.000 0.369 212 F C -1.889 173.577 175.800 -0.557 0.000 1.084 212 F CA -2.111 55.638 58.000 -0.419 0.000 1.096 212 F CB 0.471 39.366 39.000 -0.174 0.000 1.335 212 F HN 0.419 nan 8.300 nan 0.000 0.457 213 P HA -0.012 nan 4.420 nan 0.000 0.268 213 P C -0.725 176.534 177.300 -0.067 0.000 1.189 213 P CA 0.182 63.052 63.100 -0.384 0.000 0.771 213 P CB 0.488 32.049 31.700 -0.232 0.000 0.822 214 S N 0.565 116.285 115.700 0.033 0.000 2.737 214 S HA 0.611 5.081 4.470 -0.001 0.000 0.269 214 S C -2.216 172.422 174.600 0.064 0.000 1.150 214 S CA -0.979 57.246 58.200 0.042 0.000 1.077 214 S CB -0.096 63.124 63.200 0.034 0.000 1.075 214 S HN 0.235 nan 8.310 nan 0.000 0.476 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.135 63.100 0.058 0.000 0.800 215 P CB 0.000 31.738 31.700 0.064 0.000 0.726