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 3nab_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT NYWISWVRQM PGKGLEWMGR DATA SEQUENCE IPSDSYTNYS PSFQGHVTIS ADKSISTAYL QLKASDTAMY YcARELYQGF DATA SEQUENCE DSWGQGTLVT VSSASTKGPS VFPLAPCSXX XXESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VESK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.658 176.600 0.096 0.000 1.382 1 E CA 0.000 56.436 56.400 0.061 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 V N 2.882 122.857 119.914 0.101 0.000 2.521 2 V HA 0.129 4.178 4.120 -0.117 0.000 0.286 2 V C 0.106 176.280 176.094 0.134 0.000 1.034 2 V CA 0.697 63.093 62.300 0.160 0.000 1.045 2 V CB 0.886 32.719 31.823 0.017 0.000 0.974 2 V HN 0.643 nan 8.190 nan 0.000 0.480 3 Q N 4.872 124.792 119.800 0.200 0.000 2.313 3 Q HA 0.475 4.745 4.340 -0.117 0.000 0.255 3 Q C -1.972 174.121 176.000 0.155 0.000 0.944 3 Q CA -0.607 55.278 55.803 0.137 0.000 0.881 3 Q CB 1.610 30.404 28.738 0.092 0.000 1.375 3 Q HN 0.738 nan 8.270 nan 0.000 0.422 4 L N 3.311 124.612 121.223 0.130 0.000 2.307 4 L HA 0.756 5.026 4.340 -0.117 0.000 0.284 4 L C -0.608 176.306 176.870 0.074 0.000 1.023 4 L CA -1.112 53.790 54.840 0.103 0.000 0.810 4 L CB 1.621 43.725 42.059 0.075 0.000 1.231 4 L HN 0.301 nan 8.230 nan 0.000 0.423 5 V N 2.829 122.772 119.914 0.047 0.000 2.487 5 V HA 0.380 4.430 4.120 -0.117 0.000 0.298 5 V C -0.256 175.863 176.094 0.041 0.000 1.028 5 V CA -0.623 61.705 62.300 0.046 0.000 0.860 5 V CB 1.848 33.690 31.823 0.032 0.000 0.991 5 V HN 0.771 nan 8.190 nan 0.000 0.427 6 Q N 1.792 121.631 119.800 0.065 0.000 2.226 6 Q HA 0.561 4.831 4.340 -0.117 0.000 0.256 6 Q C 0.245 176.293 176.000 0.081 0.000 0.962 6 Q CA -0.621 55.235 55.803 0.088 0.000 0.887 6 Q CB 2.094 30.905 28.738 0.121 0.000 1.282 6 Q HN 0.889 nan 8.270 nan 0.000 0.449 7 S N 0.211 115.969 115.700 0.095 0.000 2.612 7 S HA 0.277 4.677 4.470 -0.117 0.000 0.253 7 S C 0.588 175.229 174.600 0.067 0.000 1.346 7 S CA -0.447 57.799 58.200 0.077 0.000 0.976 7 S CB 0.161 63.414 63.200 0.089 0.000 0.949 7 S HN 0.712 nan 8.310 nan 0.000 0.584 8 G N -0.689 108.141 108.800 0.050 0.000 2.580 8 G HA2 0.548 4.438 3.960 -0.117 0.000 0.278 8 G HA3 0.548 4.438 3.960 -0.117 0.000 0.278 8 G C 0.103 175.027 174.900 0.039 0.000 1.212 8 G CA -0.599 44.523 45.100 0.038 0.000 0.939 8 G HN 1.155 nan 8.290 nan 0.000 0.513 9 A N -0.253 122.584 122.820 0.028 0.000 2.466 9 A HA 0.510 4.760 4.320 -0.117 0.000 0.238 9 A C 0.203 177.802 177.584 0.025 0.000 1.074 9 A CA 0.153 52.206 52.037 0.027 0.000 0.774 9 A CB 0.257 19.263 19.000 0.010 0.000 1.015 9 A HN 0.532 nan 8.150 nan 0.000 0.498 10 E N 0.527 120.748 120.200 0.035 0.000 2.272 10 E HA 0.501 4.781 4.350 -0.117 0.000 0.269 10 E C -1.544 175.082 176.600 0.044 0.000 0.877 10 E CA -0.606 55.816 56.400 0.035 0.000 0.755 10 E CB 2.058 31.780 29.700 0.036 0.000 1.192 10 E HN 0.294 nan 8.360 nan 0.000 0.422 11 V N 2.707 122.649 119.914 0.046 0.000 2.444 11 V HA 0.456 4.505 4.120 -0.117 0.000 0.294 11 V C -0.277 175.880 176.094 0.105 0.000 1.022 11 V CA -0.674 61.673 62.300 0.078 0.000 0.850 11 V CB 1.688 33.538 31.823 0.045 0.000 0.992 11 V HN 0.474 nan 8.190 nan 0.000 0.426 12 K N 3.188 123.666 120.400 0.130 0.000 2.482 12 K HA 0.635 4.885 4.320 -0.117 0.000 0.257 12 K C -0.866 175.800 176.600 0.109 0.000 0.969 12 K CA -0.799 55.547 56.287 0.099 0.000 0.842 12 K CB 1.950 34.489 32.500 0.064 0.000 1.359 12 K HN 0.435 nan 8.250 nan 0.000 0.441 13 K N 1.626 122.069 120.400 0.072 0.000 2.098 13 K HA 0.457 4.707 4.320 -0.117 0.000 0.258 13 K C -2.455 174.166 176.600 0.034 0.000 0.973 13 K CA -2.137 54.179 56.287 0.049 0.000 0.898 13 K CB 0.799 33.317 32.500 0.030 0.000 1.057 13 K HN 0.368 nan 8.250 nan 0.000 0.447 14 P HA -0.009 nan 4.420 nan 0.000 0.266 14 P C 0.669 177.974 177.300 0.008 0.000 1.195 14 P CA 0.739 63.849 63.100 0.016 0.000 0.768 14 P CB 0.395 32.099 31.700 0.007 0.000 0.838 15 G N 0.843 109.647 108.800 0.007 0.000 2.217 15 G HA2 -0.217 3.672 3.960 -0.117 0.000 0.246 15 G HA3 -0.217 3.672 3.960 -0.117 0.000 0.246 15 G C 0.118 175.016 174.900 -0.002 0.000 0.990 15 G CA -0.226 44.874 45.100 0.000 0.000 0.627 15 G HN 0.559 nan 8.290 nan 0.000 0.522 16 E N 0.586 120.787 120.200 0.002 0.000 2.345 16 E HA 0.562 4.841 4.350 -0.117 0.000 0.259 16 E C -0.063 176.531 176.600 -0.010 0.000 1.117 16 E CA -0.063 56.336 56.400 -0.001 0.000 0.913 16 E CB 0.952 30.657 29.700 0.008 0.000 1.057 16 E HN 0.193 nan 8.360 nan 0.000 0.432 17 S N 0.632 116.321 115.700 -0.018 0.000 2.617 17 S HA 0.555 4.955 4.470 -0.117 0.000 0.283 17 S C -0.840 173.739 174.600 -0.036 0.000 1.189 17 S CA -0.672 57.509 58.200 -0.032 0.000 1.036 17 S CB 0.863 64.040 63.200 -0.038 0.000 1.014 17 S HN 0.329 nan 8.310 nan 0.000 0.522 18 L N 2.255 123.445 121.223 -0.055 0.000 2.513 18 L HA 0.583 4.852 4.340 -0.117 0.000 0.261 18 L C -1.305 175.510 176.870 -0.091 0.000 0.945 18 L CA -0.258 54.544 54.840 -0.063 0.000 0.848 18 L CB 1.740 43.760 42.059 -0.065 0.000 1.334 18 L HN 0.612 nan 8.230 nan 0.000 0.407 19 K N 6.285 126.640 120.400 -0.075 0.000 2.502 19 K HA 0.627 4.876 4.320 -0.117 0.000 0.254 19 K C -1.165 175.430 176.600 -0.007 0.000 0.947 19 K CA -0.667 55.575 56.287 -0.075 0.000 0.834 19 K CB 1.240 33.678 32.500 -0.103 0.000 1.112 19 K HN 0.764 nan 8.250 nan 0.000 0.427 20 I N 0.282 120.832 120.570 -0.032 0.000 2.822 20 I HA 0.606 4.705 4.170 -0.117 0.000 0.312 20 I C -0.313 175.917 176.117 0.189 0.000 1.011 20 I CA -0.608 60.720 61.300 0.047 0.000 1.105 20 I CB 2.020 40.009 38.000 -0.018 0.000 1.291 20 I HN 0.638 nan 8.210 nan 0.000 0.474 21 S N 2.939 118.786 115.700 0.245 0.000 2.704 21 S HA 0.737 5.136 4.470 -0.117 0.000 0.296 21 S C -0.993 173.745 174.600 0.229 0.000 1.138 21 S CA -0.715 57.599 58.200 0.191 0.000 0.875 21 S CB 1.662 64.886 63.200 0.039 0.000 1.151 21 S HN 1.048 nan 8.310 nan 0.000 0.500 22 c N 2.192 120.827 118.600 0.059 0.000 2.705 22 c HA 0.664 5.163 4.570 -0.117 0.000 0.369 22 c C -1.515 172.527 174.090 -0.080 0.000 1.069 22 c CA -0.546 55.783 56.329 0.001 0.000 1.260 22 c CB 0.225 42.666 42.510 -0.115 0.000 1.764 22 c HN 1.087 nan 8.230 nan 0.000 0.469 23 K N 4.721 125.075 120.400 -0.077 0.000 2.307 23 K HA 0.694 4.943 4.320 -0.117 0.000 0.263 23 K C 0.140 176.696 176.600 -0.074 0.000 0.973 23 K CA -0.217 55.983 56.287 -0.145 0.000 0.846 23 K CB 1.772 34.183 32.500 -0.149 0.000 1.100 23 K HN 0.770 nan 8.250 nan 0.000 0.438 24 G N 1.166 109.905 108.800 -0.100 0.000 2.400 24 G HA2 0.440 4.329 3.960 -0.117 0.000 0.301 24 G HA3 0.440 4.329 3.960 -0.117 0.000 0.301 24 G C -0.802 173.985 174.900 -0.187 0.000 1.154 24 G CA -0.682 44.421 45.100 0.004 0.000 0.852 24 G HN 0.712 nan 8.290 nan 0.000 0.511 25 S N -0.242 115.393 115.700 -0.107 0.000 2.566 25 S HA 0.648 5.047 4.470 -0.117 0.000 0.273 25 S C 0.241 174.849 174.600 0.013 0.000 1.157 25 S CA 0.203 58.335 58.200 -0.112 0.000 0.938 25 S CB 1.538 64.707 63.200 -0.052 0.000 1.087 25 S HN 2.412 nan 8.310 nan 0.000 0.474 26 G N 1.094 109.894 108.800 0.000 0.000 2.159 26 G HA2 0.032 3.922 3.960 -0.117 0.000 0.170 26 G HA3 0.032 3.922 3.960 -0.117 0.000 0.170 26 G C -0.406 174.641 174.900 0.246 0.000 1.007 26 G CA 0.490 45.663 45.100 0.122 0.000 0.672 26 G HN 2.130 nan 8.290 nan 0.000 0.507 27 Y N -2.363 117.995 120.300 0.096 0.000 2.871 27 Y HA 0.765 5.244 4.550 -0.118 0.000 0.331 27 Y C -0.094 175.923 175.900 0.195 0.000 1.378 27 Y CA -0.821 57.369 58.100 0.150 0.000 1.079 27 Y CB 0.678 39.231 38.460 0.154 0.000 1.441 27 Y HN 0.540 nan 8.280 nan 0.000 0.446 28 S N 1.642 117.608 115.700 0.444 0.000 2.681 28 S HA 0.150 4.549 4.470 -0.117 0.000 0.313 28 S C 0.536 175.351 174.600 0.358 0.000 1.137 28 S CA -0.569 57.794 58.200 0.271 0.000 1.045 28 S CB -0.940 62.374 63.200 0.189 0.000 1.208 28 S HN 0.638 nan 8.310 nan 0.000 0.523 29 F N 4.731 124.676 119.950 -0.008 0.000 2.154 29 F HA -0.162 4.295 4.527 -0.118 0.000 0.301 29 F C 2.571 178.446 175.800 0.125 0.000 1.087 29 F CA 2.375 60.401 58.000 0.043 0.000 1.274 29 F CB -0.641 38.289 39.000 -0.116 0.000 1.009 29 F HN 0.690 nan 8.300 nan 0.000 0.485 30 T N -2.742 111.861 114.554 0.081 0.000 3.113 30 T HA -0.067 4.212 4.350 -0.117 0.000 0.263 30 T C 1.581 176.210 174.700 -0.117 0.000 1.143 30 T CA 1.082 63.151 62.100 -0.052 0.000 1.090 30 T CB -0.430 68.447 68.868 0.015 0.000 0.922 30 T HN 0.190 nan 8.240 nan 0.000 0.521 31 N N 0.117 118.756 118.700 -0.102 0.000 2.356 31 N HA 0.188 4.858 4.740 -0.117 0.000 0.178 31 N C -0.902 174.342 175.510 -0.444 0.000 1.075 31 N CA 0.182 53.062 53.050 -0.284 0.000 0.889 31 N CB 0.235 38.485 38.487 -0.395 0.000 0.999 31 N HN 0.548 nan 8.380 nan 0.000 0.464 32 Y N -1.076 119.249 120.300 0.043 0.000 2.376 32 Y HA 0.313 4.792 4.550 -0.117 0.000 0.340 32 Y C -0.202 175.717 175.900 0.031 0.000 0.965 32 Y CA -1.383 56.754 58.100 0.062 0.000 1.078 32 Y CB 0.745 39.169 38.460 -0.060 0.000 1.193 32 Y HN -0.125 nan 8.280 nan 0.000 0.452 33 W N 3.680 124.990 121.300 0.018 0.000 2.079 33 W HA 0.354 4.944 4.660 -0.118 0.000 0.354 33 W C -0.453 176.043 176.519 -0.039 0.000 1.302 33 W CA -0.324 57.009 57.345 -0.020 0.000 1.281 33 W CB 0.291 29.768 29.460 0.028 0.000 1.165 33 W HN 0.154 nan 8.180 nan 0.000 0.603 34 I N 2.351 123.018 120.570 0.161 0.000 2.468 34 I HA 0.152 4.252 4.170 -0.117 0.000 0.285 34 I C -0.305 175.849 176.117 0.062 0.000 1.039 34 I CA -0.718 60.596 61.300 0.023 0.000 1.074 34 I CB 1.168 39.127 38.000 -0.068 0.000 1.228 34 I HN 0.172 nan 8.210 nan 0.000 0.436 35 S N 4.858 120.574 115.700 0.026 0.000 2.617 35 S HA 0.588 4.988 4.470 -0.117 0.000 0.283 35 S C -1.153 173.280 174.600 -0.278 0.000 1.189 35 S CA -0.397 57.842 58.200 0.064 0.000 1.036 35 S CB 1.237 64.687 63.200 0.416 0.000 1.014 35 S HN 0.400 nan 8.310 nan 0.000 0.522 36 W N 1.413 122.586 121.300 -0.211 0.000 2.606 36 W HA 0.652 5.241 4.660 -0.118 0.000 0.332 36 W C -1.041 175.317 176.519 -0.268 0.000 1.052 36 W CA -0.530 56.700 57.345 -0.191 0.000 1.223 36 W CB 1.284 30.643 29.460 -0.169 0.000 1.383 36 W HN 0.247 nan 8.180 nan 0.000 0.524 37 V N 3.354 123.356 119.914 0.147 0.000 2.638 37 V HA 0.470 4.520 4.120 -0.117 0.000 0.306 37 V C -0.393 175.819 176.094 0.196 0.000 1.052 37 V CA -1.399 60.966 62.300 0.108 0.000 0.885 37 V CB 1.707 33.629 31.823 0.164 0.000 0.999 37 V HN 0.507 nan 8.190 nan 0.000 0.424 38 R N 3.146 123.685 120.500 0.064 0.000 2.312 38 R HA 0.558 4.828 4.340 -0.117 0.000 0.311 38 R C -0.544 175.751 176.300 -0.008 0.000 1.004 38 R CA -0.414 55.641 56.100 -0.075 0.000 0.902 38 R CB 1.168 31.485 30.300 0.028 0.000 1.073 38 R HN 0.819 nan 8.270 nan 0.000 0.457 39 Q N 5.572 125.315 119.800 -0.094 0.000 2.363 39 Q HA 0.252 4.522 4.340 -0.117 0.000 0.265 39 Q C -0.851 175.112 176.000 -0.062 0.000 1.032 39 Q CA -0.500 55.305 55.803 0.005 0.000 0.746 39 Q CB 1.353 30.167 28.738 0.126 0.000 1.237 39 Q HN 0.610 nan 8.270 nan 0.000 0.475 40 M N 4.149 123.739 119.600 -0.016 0.000 2.240 40 M HA 0.281 4.691 4.480 -0.117 0.000 0.333 40 M C -2.033 174.277 176.300 0.017 0.000 1.110 40 M CA -1.582 53.716 55.300 -0.004 0.000 1.173 40 M CB 0.343 32.959 32.600 0.027 0.000 1.458 40 M HN 0.426 nan 8.290 nan 0.000 0.458 41 P HA 0.007 nan 4.420 nan 0.000 0.261 41 P C 0.679 178.005 177.300 0.043 0.000 1.183 41 P CA 0.932 64.057 63.100 0.042 0.000 0.761 41 P CB 0.311 32.048 31.700 0.062 0.000 0.785 42 G N 1.605 110.431 108.800 0.042 0.000 2.212 42 G HA2 -0.239 3.651 3.960 -0.117 0.000 0.266 42 G HA3 -0.239 3.651 3.960 -0.117 0.000 0.266 42 G C 0.370 175.291 174.900 0.035 0.000 0.978 42 G CA 0.215 45.339 45.100 0.039 0.000 0.632 42 G HN 0.503 nan 8.290 nan 0.000 0.537 43 K N 0.447 120.869 120.400 0.036 0.000 2.393 43 K HA 0.679 4.929 4.320 -0.117 0.000 0.241 43 K C 1.115 177.739 176.600 0.040 0.000 1.055 43 K CA -0.014 56.296 56.287 0.039 0.000 0.951 43 K CB 0.501 33.028 32.500 0.044 0.000 1.285 43 K HN 0.288 nan 8.250 nan 0.000 0.500 44 G N 0.025 108.853 108.800 0.046 0.000 2.510 44 G HA2 0.453 4.342 3.960 -0.117 0.000 0.280 44 G HA3 0.453 4.342 3.960 -0.117 0.000 0.280 44 G C -0.483 174.458 174.900 0.068 0.000 1.386 44 G CA -0.699 44.429 45.100 0.047 0.000 1.047 44 G HN 0.283 nan 8.290 nan 0.000 0.527 45 L N -0.021 121.247 121.223 0.075 0.000 2.312 45 L HA 0.392 4.662 4.340 -0.117 0.000 0.281 45 L C -0.152 176.810 176.870 0.154 0.000 1.070 45 L CA -0.224 54.683 54.840 0.111 0.000 0.805 45 L CB 1.393 43.511 42.059 0.098 0.000 1.174 45 L HN 0.478 nan 8.230 nan 0.000 0.434 46 E N 2.203 122.508 120.200 0.175 0.000 2.155 46 E HA 0.128 4.408 4.350 -0.117 0.000 0.264 46 E C -1.433 175.280 176.600 0.189 0.000 0.886 46 E CA -0.657 55.882 56.400 0.230 0.000 0.752 46 E CB 1.593 31.477 29.700 0.307 0.000 1.133 46 E HN 0.415 nan 8.360 nan 0.000 0.414 47 W N 5.328 126.662 121.300 0.056 0.000 2.381 47 W HA 0.077 4.666 4.660 -0.117 0.000 0.321 47 W C 0.248 176.712 176.519 -0.092 0.000 1.407 47 W CA 0.218 57.562 57.345 -0.002 0.000 1.274 47 W CB 0.448 29.959 29.460 0.085 0.000 1.310 47 W HN 0.690 nan 8.180 nan 0.000 0.551 48 M N 4.613 123.685 119.600 -0.880 0.000 2.557 48 M HA 0.353 4.763 4.480 -0.117 0.000 0.262 48 M C 1.126 176.731 176.300 -1.158 0.000 1.168 48 M CA 1.186 55.774 55.300 -1.187 0.000 1.194 48 M CB -0.054 31.852 32.600 -1.157 0.000 1.311 48 M HN 0.515 nan 8.290 nan 0.000 0.489 49 G N 0.443 108.339 108.800 -1.507 0.000 2.430 49 G HA2 0.571 4.461 3.960 -0.117 0.000 0.300 49 G HA3 0.571 4.461 3.960 -0.117 0.000 0.300 49 G C -1.791 172.757 174.900 -0.586 0.000 1.330 49 G CA -1.020 43.319 45.100 -1.268 0.000 0.813 49 G HN 0.336 nan 8.290 nan 0.000 0.487 50 R N -1.130 119.304 120.500 -0.110 0.000 2.817 50 R HA 0.897 5.166 4.340 -0.117 0.000 0.268 50 R C -0.937 175.468 176.300 0.174 0.000 1.027 50 R CA -0.888 55.363 56.100 0.252 0.000 0.928 50 R CB 1.956 32.647 30.300 0.652 0.000 1.228 50 R HN 0.904 nan 8.270 nan 0.000 0.469 51 I N -1.086 119.599 120.570 0.192 0.000 3.916 51 I HA 0.473 4.573 4.170 -0.117 0.000 0.277 51 I C -2.514 173.312 176.117 -0.485 0.000 1.112 51 I CA -1.705 59.540 61.300 -0.091 0.000 1.349 51 I CB 2.584 40.553 38.000 -0.051 0.000 1.205 51 I HN 0.537 nan 8.210 nan 0.000 0.400 52 P HA 0.182 nan 4.420 nan 0.000 0.474 52 P C 0.646 177.870 177.300 -0.127 0.000 1.161 52 P CA 0.652 63.602 63.100 -0.251 0.000 1.921 52 P CB 0.703 32.072 31.700 -0.551 0.000 1.367 53 S N 0.594 116.184 115.700 -0.183 0.000 2.406 53 S HA -0.108 4.292 4.470 -0.117 0.000 0.228 53 S C 1.174 175.739 174.600 -0.057 0.000 1.020 53 S CA 1.706 59.853 58.200 -0.089 0.000 0.965 53 S CB -1.023 62.120 63.200 -0.095 0.000 0.798 53 S HN 0.127 nan 8.310 nan 0.000 0.488 54 D N -1.374 118.975 120.400 -0.084 0.000 2.539 54 D HA 0.311 4.881 4.640 -0.117 0.000 0.232 54 D C 0.442 176.736 176.300 -0.009 0.000 1.256 54 D CA 0.389 54.372 54.000 -0.029 0.000 0.810 54 D CB -0.140 40.651 40.800 -0.015 0.000 1.090 54 D HN 0.184 nan 8.370 nan 0.000 0.519 55 S N -1.007 114.662 115.700 -0.051 0.000 3.490 55 S HA -0.277 4.123 4.470 -0.117 0.000 0.301 55 S C -0.178 174.413 174.600 -0.016 0.000 1.233 55 S CA -0.011 58.171 58.200 -0.029 0.000 0.914 55 S CB -2.323 60.889 63.200 0.019 0.000 1.047 55 S HN 0.637 nan 8.310 nan 0.000 0.602 56 Y N 3.053 123.257 120.300 -0.161 0.000 2.526 56 Y HA 0.444 4.923 4.550 -0.117 0.000 0.330 56 Y C 0.608 176.448 175.900 -0.101 0.000 1.156 56 Y CA 1.071 59.112 58.100 -0.098 0.000 1.419 56 Y CB 0.627 39.039 38.460 -0.080 0.000 1.250 56 Y HN 0.363 nan 8.280 nan 0.000 0.540 57 T N 3.620 117.817 114.554 -0.594 0.000 2.887 57 T HA 0.540 4.820 4.350 -0.117 0.000 0.288 57 T C -0.997 173.472 174.700 -0.385 0.000 1.021 57 T CA -1.170 60.703 62.100 -0.377 0.000 1.000 57 T CB 1.378 70.091 68.868 -0.259 0.000 1.034 57 T HN 0.627 nan 8.240 nan 0.000 0.467 58 N N 1.492 120.103 118.700 -0.148 0.000 2.314 58 N HA 0.469 5.139 4.740 -0.117 0.000 0.294 58 N C -1.630 173.796 175.510 -0.139 0.000 1.029 58 N CA -0.440 52.656 53.050 0.077 0.000 0.845 58 N CB 1.672 40.418 38.487 0.432 0.000 1.321 58 N HN 0.642 nan 8.380 nan 0.000 0.481 59 Y N -0.475 119.916 120.300 0.151 0.000 2.509 59 Y HA 0.356 4.836 4.550 -0.118 0.000 0.341 59 Y C 0.928 176.968 175.900 0.234 0.000 1.038 59 Y CA -0.823 57.316 58.100 0.064 0.000 1.089 59 Y CB 1.522 40.028 38.460 0.075 0.000 1.241 59 Y HN 0.343 nan 8.280 nan 0.000 0.468 60 S N 2.235 118.158 115.700 0.371 0.000 2.576 60 S HA 0.160 4.560 4.470 -0.117 0.000 0.276 60 S C -1.824 173.018 174.600 0.404 0.000 1.339 60 S CA -1.195 57.313 58.200 0.514 0.000 1.039 60 S CB 0.720 64.267 63.200 0.579 0.000 0.902 60 S HN 0.458 nan 8.310 nan 0.000 0.516 61 P HA -0.029 nan 4.420 nan 0.000 0.223 61 P C 1.066 178.476 177.300 0.183 0.000 1.144 61 P CA 0.899 64.131 63.100 0.220 0.000 0.783 61 P CB 0.093 31.899 31.700 0.177 0.000 0.771 62 S N -1.791 114.026 115.700 0.195 0.000 2.388 62 S HA 0.049 4.448 4.470 -0.117 0.000 0.223 62 S C 1.259 175.791 174.600 -0.113 0.000 1.034 62 S CA 0.886 59.087 58.200 0.003 0.000 0.963 62 S CB -0.683 62.487 63.200 -0.050 0.000 0.827 62 S HN 0.144 nan 8.310 nan 0.000 0.481 63 F N 1.463 121.491 119.950 0.129 0.000 2.776 63 F HA 0.271 4.727 4.527 -0.118 0.000 0.300 63 F C 0.927 176.848 175.800 0.203 0.000 1.116 63 F CA -0.449 57.641 58.000 0.150 0.000 1.375 63 F CB -0.096 38.983 39.000 0.131 0.000 1.109 63 F HN 0.085 nan 8.300 nan 0.000 0.585 64 Q N 1.259 121.241 119.800 0.303 0.000 2.339 64 Q HA 0.238 4.508 4.340 -0.117 0.000 0.308 64 Q C 1.202 177.177 176.000 -0.042 0.000 1.097 64 Q CA 1.003 56.844 55.803 0.063 0.000 1.007 64 Q CB 0.252 29.049 28.738 0.098 0.000 1.051 64 Q HN 0.536 nan 8.270 nan 0.000 0.381 65 G N 3.920 112.549 108.800 -0.284 0.000 2.347 65 G HA2 -0.379 3.511 3.960 -0.117 0.000 0.247 65 G HA3 -0.379 3.511 3.960 -0.117 0.000 0.247 65 G C 0.614 175.321 174.900 -0.321 0.000 1.037 65 G CA 0.576 45.475 45.100 -0.335 0.000 0.622 65 G HN 0.803 nan 8.290 nan 0.000 0.521 66 H N -0.628 118.388 119.070 -0.090 0.000 2.548 66 H HA 0.600 5.085 4.556 -0.117 0.000 0.268 66 H C 0.778 176.091 175.328 -0.024 0.000 0.975 66 H CA 1.011 57.029 56.048 -0.049 0.000 1.195 66 H CB 0.685 30.421 29.762 -0.043 0.000 1.397 66 H HN 0.549 nan 8.280 nan 0.000 0.572 67 V N 0.216 120.180 119.914 0.083 0.000 2.969 67 V HA 0.350 4.399 4.120 -0.117 0.000 0.304 67 V C -1.018 175.101 176.094 0.041 0.000 1.192 67 V CA -0.643 61.694 62.300 0.062 0.000 0.962 67 V CB 2.547 34.452 31.823 0.137 0.000 1.045 67 V HN 0.136 nan 8.190 nan 0.000 0.428 68 T N 7.227 121.790 114.554 0.015 0.000 2.779 68 T HA 0.614 4.894 4.350 -0.117 0.000 0.280 68 T C -0.298 174.435 174.700 0.056 0.000 0.987 68 T CA -0.107 62.041 62.100 0.081 0.000 0.966 68 T CB 0.914 69.787 68.868 0.007 0.000 0.933 68 T HN 0.491 nan 8.240 nan 0.000 0.442 69 I N 3.313 123.974 120.570 0.151 0.000 2.428 69 I HA 0.532 4.631 4.170 -0.117 0.000 0.296 69 I C 0.623 176.788 176.117 0.080 0.000 0.985 69 I CA -0.369 60.933 61.300 0.003 0.000 1.260 69 I CB 1.404 39.355 38.000 -0.082 0.000 1.389 69 I HN 0.701 nan 8.210 nan 0.000 0.484 70 S N 4.345 120.125 115.700 0.134 0.000 2.651 70 S HA 0.927 5.327 4.470 -0.117 0.000 0.279 70 S C -1.023 173.741 174.600 0.275 0.000 1.148 70 S CA -0.802 57.502 58.200 0.173 0.000 0.837 70 S CB 2.259 65.547 63.200 0.146 0.000 1.138 70 S HN 0.801 nan 8.310 nan 0.000 0.478 71 A N 0.541 123.509 122.820 0.247 0.000 2.449 71 A HA 0.738 4.988 4.320 -0.117 0.000 0.302 71 A C -1.526 176.223 177.584 0.274 0.000 1.048 71 A CA -0.490 51.719 52.037 0.286 0.000 0.708 71 A CB 1.594 20.731 19.000 0.229 0.000 1.274 71 A HN 0.843 nan 8.150 nan 0.000 0.410 72 D N 2.558 123.121 120.400 0.271 0.000 2.404 72 D HA 0.167 4.737 4.640 -0.117 0.000 0.267 72 D C 0.638 176.983 176.300 0.075 0.000 1.194 72 D CA -0.313 53.806 54.000 0.198 0.000 0.910 72 D CB 0.826 41.811 40.800 0.309 0.000 1.090 72 D HN 0.657 nan 8.370 nan 0.000 0.511 73 K N 0.552 121.023 120.400 0.119 0.000 2.362 73 K HA -0.051 4.199 4.320 -0.117 0.000 0.200 73 K C 1.540 178.130 176.600 -0.017 0.000 1.046 73 K CA 0.348 56.684 56.287 0.082 0.000 0.952 73 K CB 0.074 32.693 32.500 0.197 0.000 0.753 73 K HN 0.007 nan 8.250 nan 0.000 0.466 74 S N 1.723 117.423 115.700 0.000 0.000 2.389 74 S HA -0.160 4.239 4.470 -0.117 0.000 0.231 74 S C 1.365 175.931 174.600 -0.057 0.000 1.052 74 S CA 1.840 60.032 58.200 -0.014 0.000 1.053 74 S CB -0.350 62.854 63.200 0.006 0.000 0.886 74 S HN 0.590 nan 8.310 nan 0.000 0.456 75 I N -1.287 119.222 120.570 -0.102 0.000 3.241 75 I HA 0.371 4.471 4.170 -0.117 0.000 0.333 75 I C 0.099 176.031 176.117 -0.307 0.000 1.534 75 I CA -0.681 60.528 61.300 -0.151 0.000 0.979 75 I CB -0.215 37.730 38.000 -0.091 0.000 1.497 75 I HN 0.067 nan 8.210 nan 0.000 0.530 76 S N -0.836 114.570 115.700 -0.490 0.000 3.405 76 S HA -0.196 4.203 4.470 -0.117 0.000 0.373 76 S C 0.223 174.147 174.600 -1.128 0.000 0.939 76 S CA 0.919 58.445 58.200 -1.123 0.000 1.295 76 S CB -2.760 59.975 63.200 -0.773 0.000 0.919 76 S HN 0.691 nan 8.310 nan 0.000 0.535 77 T N 1.145 115.172 114.554 -0.879 0.000 2.991 77 T HA 0.739 5.019 4.350 -0.117 0.000 0.303 77 T C 0.062 174.531 174.700 -0.384 0.000 1.015 77 T CA 0.020 61.792 62.100 -0.547 0.000 1.007 77 T CB 1.804 70.398 68.868 -0.457 0.000 1.034 77 T HN 1.039 nan 8.240 nan 0.000 0.446 78 A N 2.911 125.638 122.820 -0.156 0.000 2.294 78 A HA 0.908 5.158 4.320 -0.117 0.000 0.330 78 A C -1.468 176.095 177.584 -0.035 0.000 1.133 78 A CA -0.593 51.500 52.037 0.093 0.000 0.836 78 A CB 0.724 19.923 19.000 0.332 0.000 1.190 78 A HN 0.825 nan 8.150 nan 0.000 0.492 79 Y N -0.514 120.021 120.300 0.393 0.000 2.512 79 Y HA 0.603 5.082 4.550 -0.118 0.000 0.348 79 Y C -0.556 175.205 175.900 -0.232 0.000 0.990 79 Y CA -0.788 57.402 58.100 0.151 0.000 1.033 79 Y CB 2.274 40.754 38.460 0.033 0.000 1.259 79 Y HN 0.605 nan 8.280 nan 0.000 0.461 80 L N 3.680 124.600 121.223 -0.504 0.000 2.385 80 L HA 0.582 4.852 4.340 -0.117 0.000 0.273 80 L C -1.228 175.382 176.870 -0.433 0.000 0.990 80 L CA -0.487 53.829 54.840 -0.873 0.000 0.821 80 L CB 1.841 42.852 42.059 -1.748 0.000 1.279 80 L HN 0.778 nan 8.230 nan 0.000 0.412 81 Q N 4.997 124.616 119.800 -0.302 0.000 2.284 81 Q HA 0.800 5.070 4.340 -0.117 0.000 0.269 81 Q C -2.190 173.722 176.000 -0.146 0.000 1.026 81 Q CA -0.848 54.838 55.803 -0.195 0.000 0.831 81 Q CB 2.237 30.892 28.738 -0.139 0.000 1.322 81 Q HN 0.658 nan 8.270 nan 0.000 0.419 82 L N 1.573 122.798 121.223 0.004 0.000 2.556 82 L HA 0.600 4.870 4.340 -0.117 0.000 0.257 82 L C -1.165 175.720 176.870 0.025 0.000 0.955 82 L CA -0.789 54.061 54.840 0.017 0.000 0.850 82 L CB 2.883 44.953 42.059 0.019 0.000 1.398 82 L HN 0.685 nan 8.230 nan 0.000 0.412 83 K N 0.431 120.852 120.400 0.035 0.000 2.281 83 K HA 0.655 4.904 4.320 -0.117 0.000 0.242 83 K C 0.502 177.129 176.600 0.045 0.000 0.971 83 K CA -0.549 55.757 56.287 0.031 0.000 0.834 83 K CB 2.069 34.583 32.500 0.023 0.000 1.181 83 K HN 0.634 nan 8.250 nan 0.000 0.435 84 A N 0.777 123.620 122.820 0.037 0.000 2.070 84 A HA -0.152 4.098 4.320 -0.117 0.000 0.220 84 A C 1.937 179.555 177.584 0.057 0.000 1.159 84 A CA 2.017 54.084 52.037 0.049 0.000 0.656 84 A CB -0.720 18.297 19.000 0.029 0.000 0.800 84 A HN 0.745 nan 8.150 nan 0.000 0.453 85 S N -0.512 115.213 115.700 0.041 0.000 2.555 85 S HA -0.073 4.326 4.470 -0.117 0.000 0.230 85 S C 0.805 175.448 174.600 0.071 0.000 0.978 85 S CA 1.007 59.230 58.200 0.038 0.000 0.934 85 S CB -0.262 62.941 63.200 0.006 0.000 0.766 85 S HN 0.478 nan 8.310 nan 0.000 0.533 86 D N 1.687 122.148 120.400 0.102 0.000 2.355 86 D HA 0.073 4.642 4.640 -0.117 0.000 0.218 86 D C 0.023 176.470 176.300 0.245 0.000 1.004 86 D CA 0.400 54.510 54.000 0.183 0.000 0.880 86 D CB -0.320 40.572 40.800 0.152 0.000 0.911 86 D HN 0.320 nan 8.370 nan 0.000 0.528 87 T N 1.633 116.288 114.554 0.168 0.000 2.778 87 T HA 0.333 4.612 4.350 -0.117 0.000 0.282 87 T C 0.211 174.983 174.700 0.119 0.000 0.983 87 T CA 0.279 62.477 62.100 0.162 0.000 1.193 87 T CB 0.247 69.196 68.868 0.134 0.000 0.938 87 T HN 0.162 nan 8.240 nan 0.000 0.523 88 A N 4.155 127.039 122.820 0.107 0.000 2.515 88 A HA 0.674 4.924 4.320 -0.117 0.000 0.292 88 A C -1.025 176.457 177.584 -0.171 0.000 1.065 88 A CA -1.005 50.962 52.037 -0.116 0.000 0.641 88 A CB 0.959 19.732 19.000 -0.377 0.000 1.306 88 A HN 0.661 nan 8.150 nan 0.000 0.441 89 M N 0.692 120.136 119.600 -0.260 0.000 2.216 89 M HA 0.654 5.063 4.480 -0.117 0.000 0.356 89 M C -1.725 174.277 176.300 -0.497 0.000 1.205 89 M CA 0.339 55.476 55.300 -0.271 0.000 1.122 89 M CB 0.116 32.577 32.600 -0.232 0.000 1.571 89 M HN 0.487 nan 8.290 nan 0.000 0.464 90 Y N 4.154 124.361 120.300 -0.154 0.000 2.376 90 Y HA 0.516 4.996 4.550 -0.118 0.000 0.340 90 Y C -1.442 174.413 175.900 -0.075 0.000 0.965 90 Y CA -0.434 57.668 58.100 0.003 0.000 1.078 90 Y CB 1.240 39.786 38.460 0.144 0.000 1.193 90 Y HN 0.538 nan 8.280 nan 0.000 0.452 91 Y N 1.845 122.358 120.300 0.355 0.000 2.393 91 Y HA 0.516 4.995 4.550 -0.118 0.000 0.341 91 Y C 0.235 176.099 175.900 -0.060 0.000 0.988 91 Y CA -1.445 56.787 58.100 0.219 0.000 1.078 91 Y CB 1.236 39.915 38.460 0.365 0.000 1.203 91 Y HN 0.740 nan 8.280 nan 0.000 0.453 92 c N 0.943 119.378 118.600 -0.275 0.000 2.398 92 c HA 0.989 5.489 4.570 -0.117 0.000 0.364 92 c C 0.148 173.941 174.090 -0.496 0.000 1.219 92 c CA -0.666 55.159 56.329 -0.840 0.000 2.312 92 c CB 0.040 41.849 42.510 -1.169 0.000 2.428 92 c HN 1.007 nan 8.230 nan 0.000 0.564 93 A N 2.451 124.920 122.820 -0.586 0.000 2.520 93 A HA 0.762 5.012 4.320 -0.117 0.000 0.298 93 A C -0.610 176.787 177.584 -0.313 0.000 1.051 93 A CA -0.649 51.013 52.037 -0.625 0.000 0.690 93 A CB 1.015 19.254 19.000 -1.268 0.000 1.281 93 A HN 1.009 nan 8.150 nan 0.000 0.402 94 R N 1.633 121.978 120.500 -0.259 0.000 2.234 94 R HA 0.280 4.550 4.340 -0.117 0.000 0.324 94 R C -0.771 175.455 176.300 -0.123 0.000 1.054 94 R CA -0.125 55.868 56.100 -0.178 0.000 0.912 94 R CB 0.453 30.560 30.300 -0.321 0.000 1.030 94 R HN 0.780 nan 8.270 nan 0.000 0.455 95 E N 4.512 124.706 120.200 -0.010 0.000 2.070 95 E HA 0.026 4.306 4.350 -0.117 0.000 0.282 95 E C -0.817 175.774 176.600 -0.015 0.000 1.104 95 E CA -0.360 56.013 56.400 -0.045 0.000 0.876 95 E CB 0.921 30.633 29.700 0.021 0.000 1.055 95 E HN 0.204 nan 8.360 nan 0.000 0.401 96 L N 5.183 126.344 121.223 -0.104 0.000 2.265 96 L HA 0.236 4.506 4.340 -0.117 0.000 0.289 96 L C -1.226 175.637 176.870 -0.012 0.000 1.033 96 L CA -0.767 54.049 54.840 -0.039 0.000 0.814 96 L CB 0.348 42.315 42.059 -0.154 0.000 1.203 96 L HN 0.402 nan 8.230 nan 0.000 0.423 97 Y N 5.757 126.025 120.300 -0.054 0.000 2.402 97 Y HA 0.456 4.936 4.550 -0.117 0.000 0.333 97 Y C -0.093 175.765 175.900 -0.069 0.000 1.076 97 Y CA 0.371 58.413 58.100 -0.097 0.000 1.299 97 Y CB 0.393 38.794 38.460 -0.098 0.000 1.197 97 Y HN 0.735 nan 8.280 nan 0.000 0.517 98 Q N 3.859 123.358 119.800 -0.501 0.000 2.545 98 Q HA 0.432 4.701 4.340 -0.117 0.000 0.273 98 Q C 0.245 176.000 176.000 -0.409 0.000 0.975 98 Q CA -0.564 55.033 55.803 -0.344 0.000 0.876 98 Q CB 1.266 29.904 28.738 -0.167 0.000 1.472 98 Q HN 0.853 nan 8.270 nan 0.000 0.389 99 G N 1.369 109.996 108.800 -0.288 0.000 3.799 99 G HA2 -0.397 3.493 3.960 -0.117 0.000 0.223 99 G HA3 -0.397 3.493 3.960 -0.117 0.000 0.223 99 G C -0.049 174.662 174.900 -0.314 0.000 1.534 99 G CA 1.005 45.964 45.100 -0.236 0.000 1.480 99 G HN 0.619 nan 8.290 nan 0.000 0.698 100 F N 3.437 123.374 119.950 -0.023 0.000 2.574 100 F HA 0.257 4.714 4.527 -0.117 0.000 0.332 100 F C 1.763 177.581 175.800 0.030 0.000 1.289 100 F CA 0.175 58.103 58.000 -0.120 0.000 1.029 100 F CB 0.112 38.983 39.000 -0.215 0.000 1.346 100 F HN 0.400 nan 8.300 nan 0.000 0.647 101 D N -0.589 119.832 120.400 0.035 0.000 2.333 101 D HA -0.042 4.528 4.640 -0.117 0.000 0.208 101 D C 0.384 176.734 176.300 0.083 0.000 0.984 101 D CA 0.411 54.436 54.000 0.042 0.000 0.873 101 D CB 0.477 41.229 40.800 -0.080 0.000 0.935 101 D HN 0.340 nan 8.370 nan 0.000 0.521 102 S N -0.810 114.903 115.700 0.023 0.000 2.575 102 S HA 0.485 4.885 4.470 -0.117 0.000 0.278 102 S C -2.174 172.440 174.600 0.023 0.000 1.139 102 S CA -0.832 57.411 58.200 0.073 0.000 0.954 102 S CB 0.629 63.795 63.200 -0.056 0.000 1.054 102 S HN 0.175 nan 8.310 nan 0.000 0.483 103 W N 2.267 123.551 121.300 -0.028 0.000 2.736 103 W HA 0.656 5.246 4.660 -0.117 0.000 0.335 103 W C 0.761 177.292 176.519 0.020 0.000 1.059 103 W CA -0.606 56.721 57.345 -0.029 0.000 1.226 103 W CB 0.984 30.380 29.460 -0.107 0.000 1.416 103 W HN 0.851 nan 8.180 nan 0.000 0.505 104 G N 1.804 110.747 108.800 0.239 0.000 2.667 104 G HA2 0.144 4.033 3.960 -0.117 0.000 0.250 104 G HA3 0.144 4.033 3.960 -0.117 0.000 0.250 104 G C 0.738 175.838 174.900 0.333 0.000 1.212 104 G CA -0.349 44.876 45.100 0.209 0.000 0.874 104 G HN 0.562 nan 8.290 nan 0.000 0.561 105 Q N 0.036 119.979 119.800 0.238 0.000 2.451 105 Q HA 0.238 4.508 4.340 -0.117 0.000 0.206 105 Q C 0.765 176.919 176.000 0.258 0.000 0.947 105 Q CA 0.908 56.855 55.803 0.241 0.000 0.937 105 Q CB -0.232 28.588 28.738 0.138 0.000 1.025 105 Q HN 1.839 nan 8.270 nan 0.000 0.511 106 G N 0.324 109.224 108.800 0.167 0.000 2.788 106 G HA2 -0.126 3.764 3.960 -0.117 0.000 0.686 106 G HA3 -0.126 3.764 3.960 -0.117 0.000 0.686 106 G C -0.966 173.885 174.900 -0.082 0.000 1.147 106 G CA -0.293 44.667 45.100 -0.233 0.000 0.755 106 G HN 0.158 nan 8.290 nan 0.000 0.634 107 T N 2.334 116.851 114.554 -0.061 0.000 2.815 107 T HA 0.506 4.786 4.350 -0.117 0.000 0.289 107 T C 0.100 174.842 174.700 0.070 0.000 1.000 107 T CA -0.446 61.687 62.100 0.055 0.000 0.958 107 T CB 1.494 70.450 68.868 0.147 0.000 0.944 107 T HN 0.951 nan 8.240 nan 0.000 0.442 108 L N 5.722 126.971 121.223 0.043 0.000 2.313 108 L HA 0.533 4.803 4.340 -0.117 0.000 0.282 108 L C -0.786 176.148 176.870 0.105 0.000 1.092 108 L CA 0.067 54.940 54.840 0.055 0.000 0.831 108 L CB 0.455 42.525 42.059 0.019 0.000 1.159 108 L HN 0.414 nan 8.230 nan 0.000 0.442 109 V N 4.537 124.554 119.914 0.172 0.000 2.376 109 V HA 0.431 4.481 4.120 -0.117 0.000 0.287 109 V C -0.038 176.152 176.094 0.160 0.000 1.015 109 V CA -0.521 61.883 62.300 0.173 0.000 0.834 109 V CB 1.559 33.514 31.823 0.220 0.000 1.001 109 V HN 0.831 nan 8.190 nan 0.000 0.428 110 T N 4.735 119.364 114.554 0.125 0.000 2.758 110 T HA 0.602 4.882 4.350 -0.117 0.000 0.285 110 T C -0.296 174.508 174.700 0.173 0.000 0.981 110 T CA -0.382 61.808 62.100 0.150 0.000 0.965 110 T CB 1.510 70.453 68.868 0.126 0.000 0.927 110 T HN 0.335 nan 8.240 nan 0.000 0.448 111 V N 2.907 122.928 119.914 0.177 0.000 2.444 111 V HA 0.807 4.856 4.120 -0.117 0.000 0.294 111 V C -0.091 176.096 176.094 0.154 0.000 1.022 111 V CA -0.572 61.820 62.300 0.152 0.000 0.850 111 V CB 1.606 33.493 31.823 0.108 0.000 0.992 111 V HN 0.914 nan 8.190 nan 0.000 0.426 112 S N 2.184 117.974 115.700 0.149 0.000 2.547 112 S HA 0.379 4.779 4.470 -0.117 0.000 0.270 112 S C 0.844 175.421 174.600 -0.039 0.000 1.150 112 S CA 0.159 58.393 58.200 0.056 0.000 0.850 112 S CB 2.161 65.413 63.200 0.088 0.000 1.118 112 S HN 0.995 nan 8.310 nan 0.000 0.461 113 S N 2.255 117.894 115.700 -0.103 0.000 2.489 113 S HA 0.307 4.707 4.470 -0.117 0.000 0.228 113 S C 1.011 175.486 174.600 -0.208 0.000 0.995 113 S CA 0.373 58.505 58.200 -0.114 0.000 0.934 113 S CB -0.504 62.642 63.200 -0.089 0.000 0.771 113 S HN 1.159 nan 8.310 nan 0.000 0.522 114 A N 1.570 124.138 122.820 -0.419 0.000 2.448 114 A HA 0.568 4.817 4.320 -0.117 0.000 0.239 114 A C 0.420 177.683 177.584 -0.536 0.000 1.080 114 A CA -0.259 51.398 52.037 -0.633 0.000 0.779 114 A CB 0.132 18.436 19.000 -1.161 0.000 1.026 114 A HN 0.423 nan 8.150 nan 0.000 0.499 115 S N -0.412 115.117 115.700 -0.285 0.000 2.568 115 S HA 0.514 4.914 4.470 -0.117 0.000 0.302 115 S C -0.001 174.730 174.600 0.218 0.000 1.082 115 S CA -0.576 57.624 58.200 -0.001 0.000 1.009 115 S CB 1.455 64.665 63.200 0.018 0.000 1.069 115 S HN 0.775 nan 8.310 nan 0.000 0.500 116 T N 3.011 117.772 114.554 0.344 0.000 2.891 116 T HA 0.093 4.373 4.350 -0.117 0.000 0.296 116 T C -0.028 174.851 174.700 0.298 0.000 1.025 116 T CA 0.704 63.036 62.100 0.387 0.000 1.149 116 T CB -0.232 68.778 68.868 0.237 0.000 1.007 116 T HN 0.473 nan 8.240 nan 0.000 0.528 117 K N 1.758 122.377 120.400 0.365 0.000 2.589 117 K HA 0.458 4.708 4.320 -0.117 0.000 0.253 117 K C 0.138 176.888 176.600 0.251 0.000 0.974 117 K CA -0.617 55.825 56.287 0.258 0.000 0.835 117 K CB 1.412 34.031 32.500 0.198 0.000 1.272 117 K HN 0.754 nan 8.250 nan 0.000 0.444 118 G N 3.524 112.443 108.800 0.199 0.000 2.606 118 G HA2 0.372 4.261 3.960 -0.117 0.000 0.252 118 G HA3 0.372 4.261 3.960 -0.117 0.000 0.252 118 G C -2.550 172.354 174.900 0.006 0.000 1.206 118 G CA -0.843 44.323 45.100 0.110 0.000 0.861 118 G HN 0.360 nan 8.290 nan 0.000 0.561 119 P HA 0.368 nan 4.420 nan 0.000 0.285 119 P C -0.606 176.632 177.300 -0.102 0.000 1.269 119 P CA -0.640 62.429 63.100 -0.052 0.000 0.844 119 P CB 1.703 33.301 31.700 -0.170 0.000 1.094 120 S N -0.118 115.506 115.700 -0.126 0.000 2.578 120 S HA 0.528 4.927 4.470 -0.117 0.000 0.283 120 S C -0.215 174.029 174.600 -0.593 0.000 1.195 120 S CA -0.607 57.378 58.200 -0.358 0.000 1.050 120 S CB 0.771 63.774 63.200 -0.328 0.000 1.012 120 S HN 0.203 nan 8.310 nan 0.000 0.511 121 V N 3.208 122.664 119.914 -0.764 0.000 2.483 121 V HA 0.527 4.577 4.120 -0.117 0.000 0.297 121 V C -1.351 174.340 176.094 -0.672 0.000 1.027 121 V CA -0.579 61.386 62.300 -0.558 0.000 0.855 121 V CB 0.772 32.420 31.823 -0.292 0.000 0.995 121 V HN 0.760 nan 8.190 nan 0.000 0.424 122 F N 5.641 125.608 119.950 0.028 0.000 2.522 122 F HA 0.705 5.249 4.527 0.029 0.000 0.324 122 F C -2.219 173.615 175.800 0.055 0.000 1.077 122 F CA -2.980 55.043 58.000 0.038 0.000 0.944 122 F CB 1.745 40.769 39.000 0.040 0.000 1.175 122 F HN 0.269 nan 8.300 nan 0.000 0.468 123 P HA 0.192 nan 4.420 nan 0.000 0.275 123 P C -0.963 176.448 177.300 0.185 0.000 1.228 123 P CA -0.265 62.950 63.100 0.193 0.000 0.786 123 P CB 1.081 32.878 31.700 0.161 0.000 0.927 124 L N 2.363 123.696 121.223 0.182 0.000 2.337 124 L HA 0.597 4.867 4.340 -0.117 0.000 0.269 124 L C 0.117 177.054 176.870 0.111 0.000 1.018 124 L CA -0.676 54.248 54.840 0.140 0.000 0.876 124 L CB 0.060 42.211 42.059 0.154 0.000 1.236 124 L HN 0.443 nan 8.230 nan 0.000 0.436 125 A N 5.502 128.373 122.820 0.084 0.000 2.365 125 A HA 0.961 5.211 4.320 -0.117 0.000 0.318 125 A C -2.385 175.222 177.584 0.039 0.000 1.091 125 A CA -1.105 50.969 52.037 0.061 0.000 0.763 125 A CB 0.808 19.850 19.000 0.070 0.000 1.248 125 A HN 0.495 nan 8.150 nan 0.000 0.442 126 P HA 0.164 nan 4.420 nan 0.000 0.269 126 P C -0.196 177.115 177.300 0.018 0.000 1.209 126 P CA -0.210 62.899 63.100 0.015 0.000 0.776 126 P CB 0.436 32.139 31.700 0.006 0.000 0.876 127 C N 2.767 122.075 119.300 0.013 0.000 2.651 127 C HA 0.162 4.552 4.460 -0.117 0.000 0.410 127 C C 1.139 176.136 174.990 0.011 0.000 1.372 127 C CA 0.764 59.789 59.018 0.012 0.000 1.707 127 C CB -1.921 25.824 27.740 0.008 0.000 2.501 127 C HN 0.832 nan 8.230 nan 0.000 0.598 134 S N -0.275 115.421 115.700 -0.006 0.000 2.288 134 S HA 0.063 4.463 4.470 -0.117 0.000 0.191 134 S C 0.792 175.384 174.600 -0.013 0.000 1.028 134 S CA 1.635 59.830 58.200 -0.008 0.000 1.030 134 S CB -0.176 63.020 63.200 -0.006 0.000 0.932 134 S HN 0.583 nan 8.310 nan 0.000 0.463 135 T N -0.175 114.369 114.554 -0.017 0.000 2.934 135 T HA 0.784 5.064 4.350 -0.117 0.000 0.283 135 T C -0.602 174.076 174.700 -0.037 0.000 1.005 135 T CA -0.416 61.666 62.100 -0.030 0.000 1.041 135 T CB 1.474 70.323 68.868 -0.032 0.000 1.042 135 T HN 0.546 nan 8.240 nan 0.000 0.505 136 A N 1.016 123.799 122.820 -0.061 0.000 2.355 136 A HA 0.848 5.097 4.320 -0.117 0.000 0.317 136 A C -0.037 177.481 177.584 -0.109 0.000 1.094 136 A CA -0.864 51.131 52.037 -0.070 0.000 0.764 136 A CB 1.077 20.035 19.000 -0.070 0.000 1.230 136 A HN 1.431 nan 8.150 nan 0.000 0.448 137 A N 1.662 124.431 122.820 -0.085 0.000 2.312 137 A HA 0.823 5.073 4.320 -0.117 0.000 0.326 137 A C -0.510 177.006 177.584 -0.114 0.000 1.172 137 A CA -0.379 51.597 52.037 -0.102 0.000 0.821 137 A CB 0.317 19.294 19.000 -0.037 0.000 1.166 137 A HN 1.797 nan 8.150 nan 0.000 0.493 138 L N -0.565 120.552 121.223 -0.176 0.000 2.403 138 L HA 1.072 5.341 4.340 -0.117 0.000 0.253 138 L C 0.089 176.918 176.870 -0.069 0.000 1.045 138 L CA -0.146 54.632 54.840 -0.104 0.000 0.845 138 L CB 1.307 43.289 42.059 -0.129 0.000 1.447 138 L HN 1.150 nan 8.230 nan 0.000 0.411 139 G N -1.585 107.305 108.800 0.150 0.000 2.561 139 G HA2 0.603 4.493 3.960 -0.117 0.000 0.310 139 G HA3 0.603 4.493 3.960 -0.117 0.000 0.310 139 G C -2.058 173.123 174.900 0.469 0.000 1.292 139 G CA -0.473 44.853 45.100 0.378 0.000 0.811 139 G HN 0.784 nan 8.290 nan 0.000 0.482 140 c N -0.506 118.339 118.600 0.409 0.000 2.608 140 c HA 0.676 5.175 4.570 -0.117 0.000 0.325 140 c C -0.776 173.429 174.090 0.191 0.000 1.147 140 c CA -0.573 55.887 56.329 0.218 0.000 1.359 140 c CB 0.791 43.315 42.510 0.023 0.000 1.912 140 c HN 0.797 nan 8.230 nan 0.000 0.466 141 L N 5.017 126.347 121.223 0.178 0.000 2.265 141 L HA 0.700 4.969 4.340 -0.117 0.000 0.289 141 L C -0.628 176.321 176.870 0.132 0.000 1.033 141 L CA 0.184 55.140 54.840 0.194 0.000 0.814 141 L CB 1.124 43.340 42.059 0.263 0.000 1.203 141 L HN 0.489 nan 8.230 nan 0.000 0.423 142 V N 5.958 125.943 119.914 0.118 0.000 2.318 142 V HA 0.445 4.495 4.120 -0.117 0.000 0.271 142 V C 0.106 176.320 176.094 0.199 0.000 1.030 142 V CA -0.568 61.767 62.300 0.059 0.000 0.844 142 V CB 0.748 32.570 31.823 -0.002 0.000 1.015 142 V HN 0.734 nan 8.190 nan 0.000 0.460 143 K N 2.980 123.477 120.400 0.162 0.000 2.316 143 K HA 0.475 4.724 4.320 -0.117 0.000 0.251 143 K C -0.961 175.769 176.600 0.216 0.000 0.934 143 K CA -0.561 55.865 56.287 0.231 0.000 0.802 143 K CB 1.259 33.937 32.500 0.297 0.000 1.171 143 K HN 0.621 nan 8.250 nan 0.000 0.426 144 D N 1.925 122.427 120.400 0.171 0.000 2.800 144 D HA -0.189 4.380 4.640 -0.117 0.000 0.248 144 D C -1.311 175.084 176.300 0.159 0.000 1.091 144 D CA 1.155 55.222 54.000 0.111 0.000 0.746 144 D CB -1.527 39.340 40.800 0.112 0.000 1.062 144 D HN 0.507 nan 8.370 nan 0.000 0.431 145 Y N -1.554 118.795 120.300 0.081 0.000 2.598 145 Y HA 0.829 5.303 4.550 -0.126 0.000 0.340 145 Y C -0.946 175.126 175.900 0.287 0.000 1.038 145 Y CA -1.714 56.408 58.100 0.036 0.000 1.100 145 Y CB 1.657 39.953 38.460 -0.273 0.000 1.281 145 Y HN -0.031 nan 8.280 nan 0.000 0.488 146 F N 2.489 122.592 119.950 0.255 0.000 2.654 146 F HA 0.652 5.106 4.527 -0.121 0.000 0.314 146 F C -3.099 172.935 175.800 0.389 0.000 1.116 146 F CA -2.093 56.092 58.000 0.307 0.000 1.017 146 F CB 2.157 41.276 39.000 0.198 0.000 1.285 146 F HN 0.412 nan 8.300 nan 0.000 0.448 147 P HA 0.294 nan 4.420 nan 0.000 0.317 147 P C -1.049 176.168 177.300 -0.138 0.000 1.307 147 P CA -0.286 62.318 63.100 -0.827 0.000 0.749 147 P CB 0.811 31.971 31.700 -0.900 0.000 1.377 148 E N 0.053 120.034 120.200 -0.366 0.000 2.374 148 E HA 0.263 4.543 4.350 -0.117 0.000 0.260 148 E C -1.838 174.715 176.600 -0.078 0.000 1.101 148 E CA -1.149 55.143 56.400 -0.179 0.000 0.907 148 E CB -0.342 29.122 29.700 -0.393 0.000 1.014 148 E HN 0.451 nan 8.360 nan 0.000 0.427 149 P HA 0.253 nan 4.420 nan 0.000 0.291 149 P C -0.948 176.376 177.300 0.040 0.000 1.304 149 P CA -0.633 62.477 63.100 0.016 0.000 0.929 149 P CB 1.253 32.940 31.700 -0.022 0.000 1.317 150 V N -2.768 117.091 119.914 -0.093 0.000 2.975 150 V HA 0.891 4.940 4.120 -0.117 0.000 0.318 150 V C -0.089 175.943 176.094 -0.104 0.000 1.077 150 V CA -0.579 61.618 62.300 -0.171 0.000 1.000 150 V CB 1.031 32.568 31.823 -0.477 0.000 1.066 150 V HN 0.818 nan 8.190 nan 0.000 0.452 151 T N -0.024 114.473 114.554 -0.096 0.000 2.841 151 T HA 0.779 5.058 4.350 -0.117 0.000 0.283 151 T C -0.698 173.942 174.700 -0.099 0.000 1.000 151 T CA -0.639 61.417 62.100 -0.073 0.000 0.977 151 T CB 1.401 70.238 68.868 -0.052 0.000 0.979 151 T HN 0.874 nan 8.240 nan 0.000 0.446 152 V N 3.274 123.137 119.914 -0.084 0.000 2.513 152 V HA 0.795 4.844 4.120 -0.117 0.000 0.299 152 V C 0.335 176.365 176.094 -0.107 0.000 1.035 152 V CA -0.721 61.497 62.300 -0.137 0.000 0.889 152 V CB 1.500 33.251 31.823 -0.120 0.000 0.988 152 V HN 1.255 nan 8.190 nan 0.000 0.440 153 S N 2.509 118.103 115.700 -0.176 0.000 2.634 153 S HA 0.798 5.198 4.470 -0.117 0.000 0.296 153 S C -1.679 172.790 174.600 -0.218 0.000 1.104 153 S CA -0.820 57.331 58.200 -0.081 0.000 0.920 153 S CB 1.760 64.940 63.200 -0.034 0.000 1.111 153 S HN 0.530 nan 8.310 nan 0.000 0.493 154 W N 0.784 122.092 121.300 0.013 0.000 2.587 154 W HA 0.555 5.135 4.660 -0.134 0.000 0.324 154 W C 0.083 176.623 176.519 0.035 0.000 1.040 154 W CA -0.256 57.112 57.345 0.038 0.000 1.222 154 W CB 0.649 30.145 29.460 0.059 0.000 1.381 154 W HN 0.980 nan 8.180 nan 0.000 0.483 155 N N 2.802 121.640 118.700 0.230 0.000 2.714 155 N HA -0.266 4.403 4.740 -0.117 0.000 0.252 155 N C 0.112 175.664 175.510 0.070 0.000 1.014 155 N CA 0.792 53.920 53.050 0.129 0.000 0.735 155 N CB -0.858 37.710 38.487 0.136 0.000 0.924 155 N HN 0.552 nan 8.380 nan 0.000 0.540 156 S N -2.662 113.058 115.700 0.033 0.000 3.561 156 S HA -0.211 4.189 4.470 -0.117 0.000 0.318 156 S C 1.416 176.031 174.600 0.025 0.000 1.181 156 S CA 1.593 59.801 58.200 0.012 0.000 0.916 156 S CB -1.664 61.539 63.200 0.005 0.000 0.966 156 S HN 1.359 nan 8.310 nan 0.000 0.550 157 G N -0.272 108.558 108.800 0.051 0.000 2.175 157 G HA2 -0.114 3.775 3.960 -0.117 0.000 0.244 157 G HA3 -0.114 3.775 3.960 -0.117 0.000 0.244 157 G C 0.892 175.827 174.900 0.057 0.000 0.982 157 G CA 0.908 46.040 45.100 0.053 0.000 0.641 157 G HN 1.741 nan 8.290 nan 0.000 0.527 158 A N -0.941 121.916 122.820 0.061 0.000 2.015 158 A HA 0.504 4.754 4.320 -0.117 0.000 0.219 158 A C 1.202 178.826 177.584 0.067 0.000 1.163 158 A CA 1.782 53.850 52.037 0.051 0.000 0.646 158 A CB 0.038 19.062 19.000 0.040 0.000 0.806 158 A HN 1.410 nan 8.150 nan 0.000 0.448 159 L N 0.242 121.533 121.223 0.113 0.000 2.319 159 L HA 0.527 4.797 4.340 -0.117 0.000 0.281 159 L C 0.700 177.632 176.870 0.103 0.000 1.005 159 L CA 0.798 55.706 54.840 0.113 0.000 0.828 159 L CB 1.736 43.899 42.059 0.173 0.000 1.227 159 L HN 0.231 nan 8.230 nan 0.000 0.415 160 T N -0.991 113.585 114.554 0.037 0.000 2.966 160 T HA 0.174 4.453 4.350 -0.117 0.000 0.254 160 T C 0.718 175.387 174.700 -0.052 0.000 0.961 160 T CA 0.457 62.565 62.100 0.013 0.000 0.915 160 T CB -0.082 68.794 68.868 0.014 0.000 1.186 160 T HN 0.507 nan 8.240 nan 0.000 0.505 161 S N 0.969 116.636 115.700 -0.056 0.000 2.531 161 S HA 0.466 4.865 4.470 -0.117 0.000 0.279 161 S C 1.576 176.088 174.600 -0.147 0.000 1.305 161 S CA 0.632 58.781 58.200 -0.085 0.000 1.058 161 S CB -0.290 62.878 63.200 -0.053 0.000 0.899 161 S HN 1.470 nan 8.310 nan 0.000 0.493 162 G N 2.471 111.151 108.800 -0.199 0.000 2.148 162 G HA2 -0.226 3.664 3.960 -0.117 0.000 0.254 162 G HA3 -0.226 3.664 3.960 -0.117 0.000 0.254 162 G C 0.196 174.846 174.900 -0.416 0.000 0.981 162 G CA 0.263 45.198 45.100 -0.274 0.000 0.670 162 G HN 1.686 nan 8.290 nan 0.000 0.528 163 V N 0.698 120.368 119.914 -0.406 0.000 2.481 163 V HA 0.778 4.827 4.120 -0.117 0.000 0.286 163 V C -0.232 175.561 176.094 -0.502 0.000 1.042 163 V CA -1.028 61.041 62.300 -0.385 0.000 0.928 163 V CB 1.230 32.936 31.823 -0.195 0.000 0.986 163 V HN 0.311 nan 8.190 nan 0.000 0.462 164 H N 3.645 122.635 119.070 -0.132 0.000 2.646 164 H HA 0.448 4.932 4.556 -0.120 0.000 0.328 164 H C -0.574 174.598 175.328 -0.259 0.000 0.998 164 H CA -0.421 55.458 56.048 -0.281 0.000 1.225 164 H CB 1.854 31.336 29.762 -0.467 0.000 1.457 164 H HN 0.737 nan 8.280 nan 0.000 0.505 165 T N 5.132 119.627 114.554 -0.098 0.000 2.756 165 T HA 0.285 4.565 4.350 -0.117 0.000 0.290 165 T C 0.311 174.961 174.700 -0.082 0.000 0.985 165 T CA -0.496 61.606 62.100 0.004 0.000 0.955 165 T CB 0.026 68.944 68.868 0.083 0.000 0.930 165 T HN 0.182 nan 8.240 nan 0.000 0.451 166 F N 3.795 123.823 119.950 0.129 0.000 2.382 166 F HA 0.374 4.832 4.527 -0.115 0.000 0.331 166 F C -1.587 174.270 175.800 0.096 0.000 1.121 166 F CA -2.284 55.776 58.000 0.101 0.000 1.183 166 F CB 0.060 39.114 39.000 0.091 0.000 1.207 166 F HN 0.342 nan 8.300 nan 0.000 0.555 167 P HA 0.122 nan 4.420 nan 0.000 0.266 167 P C -0.980 176.447 177.300 0.211 0.000 1.195 167 P CA -0.300 62.913 63.100 0.188 0.000 0.768 167 P CB 0.402 32.195 31.700 0.155 0.000 0.838 168 A N 2.777 125.713 122.820 0.193 0.000 2.425 168 A HA 0.425 4.674 4.320 -0.117 0.000 0.249 168 A C 0.278 177.998 177.584 0.226 0.000 1.084 168 A CA -0.331 51.844 52.037 0.230 0.000 0.781 168 A CB -0.199 18.943 19.000 0.237 0.000 1.019 168 A HN 0.483 nan 8.150 nan 0.000 0.490 169 V N 1.835 121.863 119.914 0.189 0.000 2.532 169 V HA 0.591 4.640 4.120 -0.117 0.000 0.295 169 V C 0.096 176.231 176.094 0.069 0.000 1.041 169 V CA -0.986 61.390 62.300 0.127 0.000 0.926 169 V CB 1.263 33.123 31.823 0.062 0.000 0.992 169 V HN 0.792 nan 8.190 nan 0.000 0.457 170 L N 4.072 125.274 121.223 -0.034 0.000 2.313 170 L HA 0.390 4.660 4.340 -0.117 0.000 0.282 170 L C 0.521 177.280 176.870 -0.185 0.000 1.092 170 L CA -0.035 54.630 54.840 -0.292 0.000 0.831 170 L CB 1.091 42.969 42.059 -0.303 0.000 1.159 170 L HN 0.880 nan 8.230 nan 0.000 0.442 171 Q N 2.008 121.687 119.800 -0.202 0.000 2.317 171 Q HA 0.137 4.406 4.340 -0.117 0.000 0.229 171 Q C 1.236 177.165 176.000 -0.118 0.000 0.984 171 Q CA -0.492 55.238 55.803 -0.121 0.000 0.911 171 Q CB 1.176 29.859 28.738 -0.092 0.000 1.217 171 Q HN 0.656 nan 8.270 nan 0.000 0.501 172 S N 0.615 116.267 115.700 -0.080 0.000 2.400 172 S HA -0.233 4.166 4.470 -0.117 0.000 0.234 172 S C 1.868 176.418 174.600 -0.082 0.000 1.049 172 S CA 1.859 60.017 58.200 -0.070 0.000 1.039 172 S CB -0.354 62.816 63.200 -0.050 0.000 0.856 172 S HN 0.791 nan 8.310 nan 0.000 0.465 173 S N 0.256 115.904 115.700 -0.086 0.000 2.447 173 S HA 0.177 4.576 4.470 -0.117 0.000 0.233 173 S C 1.667 176.190 174.600 -0.129 0.000 1.006 173 S CA 1.113 59.259 58.200 -0.090 0.000 0.957 173 S CB -0.430 62.728 63.200 -0.070 0.000 0.773 173 S HN 0.922 nan 8.310 nan 0.000 0.507 174 G N 0.329 109.028 108.800 -0.169 0.000 2.176 174 G HA2 -0.186 3.704 3.960 -0.117 0.000 0.232 174 G HA3 -0.186 3.704 3.960 -0.117 0.000 0.232 174 G C -0.105 174.633 174.900 -0.271 0.000 0.986 174 G CA 0.149 45.113 45.100 -0.227 0.000 0.643 174 G HN 0.531 nan 8.290 nan 0.000 0.522 175 L N -0.035 121.054 121.223 -0.223 0.000 2.344 175 L HA 0.711 4.980 4.340 -0.117 0.000 0.272 175 L C 0.516 177.194 176.870 -0.319 0.000 1.035 175 L CA -1.496 53.246 54.840 -0.164 0.000 0.807 175 L CB 0.936 42.959 42.059 -0.061 0.000 1.237 175 L HN 0.078 nan 8.230 nan 0.000 0.442 176 Y N 0.119 120.219 120.300 -0.334 0.000 2.374 176 Y HA 0.486 4.963 4.550 -0.122 0.000 0.322 176 Y C 0.548 176.184 175.900 -0.441 0.000 1.275 176 Y CA 0.012 57.822 58.100 -0.484 0.000 1.307 176 Y CB 1.843 39.785 38.460 -0.863 0.000 1.282 176 Y HN 0.494 nan 8.280 nan 0.000 0.509 177 S N 2.013 117.717 115.700 0.006 0.000 2.556 177 S HA 0.805 5.205 4.470 -0.117 0.000 0.271 177 S C -1.844 172.897 174.600 0.235 0.000 1.135 177 S CA -0.714 57.579 58.200 0.155 0.000 0.858 177 S CB 1.082 64.345 63.200 0.106 0.000 1.114 177 S HN 0.721 nan 8.310 nan 0.000 0.468 178 L N 1.288 122.677 121.223 0.276 0.000 2.710 178 L HA 0.793 5.063 4.340 -0.117 0.000 0.260 178 L C -1.562 175.447 176.870 0.230 0.000 0.993 178 L CA -0.381 54.615 54.840 0.260 0.000 0.877 178 L CB 1.711 43.955 42.059 0.308 0.000 1.461 178 L HN 0.632 nan 8.230 nan 0.000 0.413 179 S N 1.159 117.017 115.700 0.263 0.000 2.513 179 S HA 0.696 5.096 4.470 -0.117 0.000 0.299 179 S C -1.071 173.786 174.600 0.429 0.000 1.087 179 S CA -0.442 57.931 58.200 0.288 0.000 1.012 179 S CB 1.867 65.184 63.200 0.195 0.000 1.044 179 S HN 0.652 nan 8.310 nan 0.000 0.485 180 S N 2.077 118.008 115.700 0.386 0.000 2.502 180 S HA 0.798 5.197 4.470 -0.117 0.000 0.304 180 S C -0.707 174.206 174.600 0.522 0.000 1.097 180 S CA -0.578 57.892 58.200 0.451 0.000 1.045 180 S CB 0.673 64.123 63.200 0.417 0.000 1.019 180 S HN 0.768 nan 8.310 nan 0.000 0.481 181 V N 2.218 122.358 119.914 0.378 0.000 3.102 181 V HA 0.996 5.046 4.120 -0.117 0.000 0.312 181 V C -0.895 175.101 176.094 -0.163 0.000 1.135 181 V CA -0.700 61.697 62.300 0.161 0.000 1.022 181 V CB 1.537 33.497 31.823 0.228 0.000 1.056 181 V HN 0.747 nan 8.190 nan 0.000 0.436 182 V N 1.985 121.650 119.914 -0.415 0.000 2.888 182 V HA 0.789 4.839 4.120 -0.117 0.000 0.309 182 V C -0.072 175.804 176.094 -0.363 0.000 1.114 182 V CA 0.490 62.483 62.300 -0.511 0.000 0.940 182 V CB 2.637 33.920 31.823 -0.900 0.000 1.021 182 V HN 1.454 nan 8.190 nan 0.000 0.426 183 T N 3.792 118.195 114.554 -0.251 0.000 2.837 183 T HA 0.802 5.081 4.350 -0.117 0.000 0.285 183 T C -0.385 174.188 174.700 -0.210 0.000 0.984 183 T CA -0.301 61.685 62.100 -0.190 0.000 1.049 183 T CB 1.335 70.150 68.868 -0.088 0.000 0.947 183 T HN 1.425 nan 8.240 nan 0.000 0.472 184 V N -0.865 118.923 119.914 -0.210 0.000 3.130 184 V HA 0.788 4.837 4.120 -0.117 0.000 0.310 184 V C -3.176 172.865 176.094 -0.089 0.000 1.158 184 V CA -3.401 58.800 62.300 -0.166 0.000 1.029 184 V CB 1.430 33.087 31.823 -0.278 0.000 1.057 184 V HN 0.627 nan 8.190 nan 0.000 0.436 185 P HA 0.145 nan 4.420 nan 0.000 0.263 185 P C 1.006 178.302 177.300 -0.006 0.000 1.195 185 P CA 0.597 63.690 63.100 -0.011 0.000 0.762 185 P CB 0.839 32.545 31.700 0.011 0.000 0.799 186 S N 1.206 116.900 115.700 -0.010 0.000 2.500 186 S HA -0.133 4.266 4.470 -0.117 0.000 0.239 186 S C 1.316 175.924 174.600 0.014 0.000 0.989 186 S CA 1.171 59.368 58.200 -0.004 0.000 0.951 186 S CB -0.962 62.234 63.200 -0.006 0.000 0.759 186 S HN 0.469 nan 8.310 nan 0.000 0.523 187 S N 0.069 115.781 115.700 0.019 0.000 2.634 187 S HA 0.320 4.719 4.470 -0.117 0.000 0.221 187 S C 1.188 175.812 174.600 0.040 0.000 0.952 187 S CA -0.033 58.182 58.200 0.025 0.000 0.930 187 S CB -0.034 63.177 63.200 0.017 0.000 0.780 187 S HN 0.418 nan 8.310 nan 0.000 0.498 188 S N 0.883 116.621 115.700 0.063 0.000 2.502 188 S HA 0.339 4.739 4.470 -0.117 0.000 0.228 188 S C 0.581 175.262 174.600 0.135 0.000 1.061 188 S CA -0.297 57.965 58.200 0.103 0.000 0.935 188 S CB -0.258 63.042 63.200 0.167 0.000 0.809 188 S HN 0.299 nan 8.310 nan 0.000 0.510 192 K N 2.265 122.638 120.400 -0.045 0.000 2.249 192 K HA 0.551 4.801 4.320 -0.117 0.000 0.280 192 K C -0.379 176.018 176.600 -0.338 0.000 1.033 192 K CA 0.031 56.190 56.287 -0.214 0.000 0.946 192 K CB 1.400 33.743 32.500 -0.261 0.000 1.005 192 K HN 0.265 nan 8.250 nan 0.000 0.469 193 T N 2.288 116.604 114.554 -0.397 0.000 2.907 193 T HA 0.398 4.677 4.350 -0.117 0.000 0.284 193 T C -1.324 173.071 174.700 -0.508 0.000 1.004 193 T CA -0.435 61.499 62.100 -0.276 0.000 1.063 193 T CB 0.255 69.056 68.868 -0.110 0.000 0.992 193 T HN 0.300 nan 8.240 nan 0.000 0.483 194 Y N 1.756 122.127 120.300 0.119 0.000 2.361 194 Y HA 0.476 4.955 4.550 -0.118 0.000 0.337 194 Y C 0.349 176.422 175.900 0.289 0.000 0.965 194 Y CA -0.836 57.394 58.100 0.216 0.000 1.091 194 Y CB 2.434 41.002 38.460 0.181 0.000 1.182 194 Y HN 0.520 nan 8.280 nan 0.000 0.450 195 T N 2.600 117.413 114.554 0.431 0.000 2.937 195 T HA 0.356 4.635 4.350 -0.117 0.000 0.297 195 T C -0.659 174.012 174.700 -0.049 0.000 0.991 195 T CA -0.737 61.468 62.100 0.176 0.000 0.990 195 T CB 0.278 69.187 68.868 0.068 0.000 0.991 195 T HN 0.803 nan 8.240 nan 0.000 0.440 196 c N 3.355 121.662 118.600 -0.488 0.000 2.401 196 c HA 0.721 5.221 4.570 -0.117 0.000 0.365 196 c C 0.015 173.804 174.090 -0.502 0.000 1.250 196 c CA -0.961 54.752 56.329 -1.028 0.000 2.131 196 c CB -1.019 40.532 42.510 -1.599 0.000 2.445 196 c HN 0.891 nan 8.230 nan 0.000 0.550 197 N N 1.778 120.216 118.700 -0.435 0.000 2.417 197 N HA 0.608 5.277 4.740 -0.117 0.000 0.274 197 N C -1.276 174.085 175.510 -0.249 0.000 0.987 197 N CA -0.534 52.363 53.050 -0.254 0.000 0.912 197 N CB 1.940 40.327 38.487 -0.165 0.000 1.177 197 N HN 0.639 nan 8.380 nan 0.000 0.490 198 V N 1.347 121.138 119.914 -0.205 0.000 2.407 198 V HA 0.292 4.342 4.120 -0.117 0.000 0.291 198 V C -0.704 175.307 176.094 -0.139 0.000 1.018 198 V CA -0.653 61.531 62.300 -0.193 0.000 0.842 198 V CB 1.395 33.087 31.823 -0.218 0.000 0.996 198 V HN 0.677 nan 8.190 nan 0.000 0.426 199 D N 2.384 122.714 120.400 -0.117 0.000 2.217 199 D HA 0.331 4.901 4.640 -0.117 0.000 0.243 199 D C -0.468 175.814 176.300 -0.030 0.000 1.054 199 D CA -0.227 53.730 54.000 -0.072 0.000 0.838 199 D CB 0.851 41.610 40.800 -0.068 0.000 1.162 199 D HN 0.675 nan 8.370 nan 0.000 0.472 200 H N 4.939 123.928 119.070 -0.135 0.000 2.791 200 H HA 0.159 4.648 4.556 -0.112 0.000 0.272 200 H C 0.432 175.711 175.328 -0.082 0.000 1.188 200 H CA -0.743 55.224 56.048 -0.136 0.000 1.436 200 H CB 0.838 30.509 29.762 -0.150 0.000 1.467 200 H HN 0.332 nan 8.280 nan 0.000 0.500 201 K N 2.922 123.165 120.400 -0.262 0.000 2.044 201 K HA -0.085 4.165 4.320 -0.117 0.000 0.210 201 K C -1.029 175.375 176.600 -0.327 0.000 1.049 201 K CA 0.978 57.124 56.287 -0.235 0.000 0.927 201 K CB -1.180 31.224 32.500 -0.161 0.000 0.713 201 K HN 0.514 nan 8.250 nan 0.000 0.443 202 P HA -0.118 nan 4.420 nan 0.000 0.216 202 P C 1.252 178.393 177.300 -0.265 0.000 1.150 202 P CA 1.661 64.521 63.100 -0.400 0.000 0.843 202 P CB -0.059 31.367 31.700 -0.457 0.000 0.787 203 S N -2.797 112.713 115.700 -0.316 0.000 2.556 203 S HA 0.127 4.526 4.470 -0.117 0.000 0.216 203 S C 0.815 175.407 174.600 -0.014 0.000 0.970 203 S CA -0.002 58.197 58.200 -0.001 0.000 0.912 203 S CB -1.182 62.171 63.200 0.254 0.000 0.790 203 S HN -0.007 nan 8.310 nan 0.000 0.504 204 N N 0.723 119.375 118.700 -0.081 0.000 2.727 204 N HA -0.151 4.518 4.740 -0.117 0.000 0.249 204 N C -0.801 174.697 175.510 -0.019 0.000 1.048 204 N CA 1.153 54.173 53.050 -0.050 0.000 0.714 204 N CB -1.719 36.749 38.487 -0.032 0.000 0.959 204 N HN 0.554 nan 8.380 nan 0.000 0.544 205 T N 0.233 114.785 114.554 -0.003 0.000 2.907 205 T HA 0.632 4.912 4.350 -0.117 0.000 0.292 205 T C -0.834 173.866 174.700 -0.000 0.000 1.043 205 T CA -0.656 61.455 62.100 0.019 0.000 1.003 205 T CB 1.638 70.548 68.868 0.070 0.000 1.084 205 T HN 0.286 nan 8.240 nan 0.000 0.483 206 K N 2.140 122.528 120.400 -0.021 0.000 2.525 206 K HA 0.693 4.942 4.320 -0.117 0.000 0.254 206 K C -2.058 174.505 176.600 -0.061 0.000 0.934 206 K CA -0.647 55.613 56.287 -0.045 0.000 0.802 206 K CB 1.709 34.181 32.500 -0.047 0.000 1.295 206 K HN 0.380 nan 8.250 nan 0.000 0.433 207 V N 3.196 123.056 119.914 -0.089 0.000 2.482 207 V HA 0.290 4.339 4.120 -0.117 0.000 0.295 207 V C -1.176 174.844 176.094 -0.123 0.000 1.026 207 V CA -0.975 61.262 62.300 -0.104 0.000 0.856 207 V CB 1.738 33.484 31.823 -0.128 0.000 1.001 207 V HN 0.772 nan 8.190 nan 0.000 0.424 208 D N 3.786 124.125 120.400 -0.101 0.000 2.198 208 D HA 0.536 5.106 4.640 -0.117 0.000 0.245 208 D C -0.197 176.046 176.300 -0.095 0.000 1.079 208 D CA -0.394 53.542 54.000 -0.106 0.000 0.854 208 D CB 2.032 42.789 40.800 -0.072 0.000 1.148 208 D HN 0.407 nan 8.370 nan 0.000 0.456 209 K N 1.951 122.282 120.400 -0.115 0.000 2.579 209 K HA 0.234 4.484 4.320 -0.117 0.000 0.250 209 K C -0.837 175.754 176.600 -0.015 0.000 0.952 209 K CA -0.690 55.556 56.287 -0.068 0.000 0.857 209 K CB 0.900 33.347 32.500 -0.089 0.000 1.123 209 K HN 0.249 nan 8.250 nan 0.000 0.433 210 R N 3.282 123.800 120.500 0.031 0.000 2.389 210 R HA 0.318 4.587 4.340 -0.117 0.000 0.295 210 R C -0.966 175.413 176.300 0.131 0.000 1.075 210 R CA -0.384 55.769 56.100 0.088 0.000 1.005 210 R CB 0.668 31.009 30.300 0.069 0.000 0.987 210 R HN 0.373 nan 8.270 nan 0.000 0.452 211 V N 6.513 126.556 119.914 0.215 0.000 2.288 211 V HA 0.092 4.141 4.120 -0.117 0.000 0.266 211 V C -0.086 176.127 176.094 0.199 0.000 1.048 211 V CA -0.722 61.714 62.300 0.225 0.000 0.842 211 V CB 0.693 32.711 31.823 0.324 0.000 1.064 211 V HN 0.816 nan 8.190 nan 0.000 0.472 212 E N 3.235 123.521 120.200 0.142 0.000 2.360 212 E HA 0.227 4.506 4.350 -0.117 0.000 0.269 212 E C 0.527 177.191 176.600 0.106 0.000 1.022 212 E CA -0.249 56.221 56.400 0.116 0.000 0.887 212 E CB 1.117 30.868 29.700 0.086 0.000 0.990 212 E HN 0.634 nan 8.360 nan 0.000 0.426 213 S N 1.400 117.160 115.700 0.101 0.000 4.117 213 S HA 0.445 4.845 4.470 -0.117 0.000 0.191 213 S C 0.550 175.184 174.600 0.057 0.000 1.308 213 S CA 0.472 58.718 58.200 0.077 0.000 0.906 213 S CB -0.938 62.309 63.200 0.079 0.000 1.565 213 S HN 0.892 nan 8.310 nan 0.000 0.439 214 K N 0.000 120.433 120.400 0.055 0.000 2.780 214 K HA 0.000 4.250 4.320 -0.117 0.000 0.191 214 K CA 0.000 56.313 56.287 0.044 0.000 0.838 214 K CB 0.000 32.525 32.500 0.042 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543