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 1f6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQHPPYcRNQ PGKcQIPLQS LFDRATTVAN YNSKLAGEMV NRFDEQYXXX DATA SEQUENCE XXXXXXVINc HTSSITTPNS KAEAINTEDK ILFKLVISLL HSWDEPLHHA DATA SEQUENCE VTELANXXXX XPALLTKAQE IKEKAKVLVD GVEVIQKRIH PGEKNEPYPV DATA SEQUENCE WSEQSSLTSQ DENVRRVAFY RLFHcLHRDS SKIYTYLRIL KcRLTSc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.329 177.584 -0.424 0.000 1.274 1 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 Q N 0.810 120.392 119.800 -0.363 0.000 2.382 2 Q HA 0.553 4.893 4.340 -0.000 0.000 0.229 2 Q C -0.537 175.091 176.000 -0.619 0.000 1.006 2 Q CA 0.425 56.013 55.803 -0.359 0.000 0.916 2 Q CB 0.353 28.994 28.738 -0.161 0.000 1.235 2 Q HN 0.699 nan 8.270 nan 0.000 0.512 3 H N -0.189 118.840 119.070 -0.069 0.000 2.960 3 H HA 0.556 5.112 4.556 -0.000 0.000 0.338 3 H C -2.302 172.929 175.328 -0.161 0.000 1.261 3 H CA -2.114 53.875 56.048 -0.099 0.000 1.136 3 H CB 0.655 30.362 29.762 -0.091 0.000 1.875 3 H HN 0.585 nan 8.280 nan 0.000 0.550 4 P HA 0.147 nan 4.420 nan 0.000 0.277 4 P C -1.951 175.099 177.300 -0.417 0.000 1.240 4 P CA -1.324 61.559 63.100 -0.361 0.000 0.798 4 P CB 0.672 31.958 31.700 -0.689 0.000 0.979 5 P HA -0.266 nan 4.420 nan 0.000 0.216 5 P C 1.220 178.422 177.300 -0.163 0.000 1.167 5 P CA 1.807 64.801 63.100 -0.176 0.000 0.933 5 P CB -0.638 31.015 31.700 -0.078 0.000 0.793 6 Y N -2.198 118.114 120.300 0.020 0.000 2.465 6 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 6 Y C 1.758 177.659 175.900 0.002 0.000 1.150 6 Y CA -0.069 58.038 58.100 0.012 0.000 1.293 6 Y CB -2.186 36.283 38.460 0.015 0.000 0.977 6 Y HN -0.065 nan 8.280 nan 0.000 0.556 7 c N 1.242 119.785 118.600 -0.094 0.000 2.546 7 c HA 0.130 4.700 4.570 -0.000 0.000 0.275 7 c C 2.132 176.182 174.090 -0.067 0.000 1.393 7 c CA -0.005 56.319 56.329 -0.010 0.000 1.703 7 c CB -2.055 40.409 42.510 -0.077 0.000 1.710 7 c HN 0.474 nan 8.230 nan 0.000 0.581 8 R N 2.110 122.585 120.500 -0.042 0.000 2.535 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.233 8 R C -0.437 175.853 176.300 -0.016 0.000 1.202 8 R CA 0.342 56.416 56.100 -0.042 0.000 1.205 8 R CB -1.031 29.256 30.300 -0.021 0.000 1.153 8 R HN 0.633 nan 8.270 nan 0.000 0.512 9 N N -0.454 118.244 118.700 -0.005 0.000 2.258 9 N HA 0.071 4.811 4.740 -0.000 0.000 0.299 9 N C -0.190 175.316 175.510 -0.007 0.000 1.047 9 N CA -0.769 52.285 53.050 0.006 0.000 0.814 9 N CB 1.756 40.264 38.487 0.034 0.000 1.413 9 N HN 0.057 nan 8.380 nan 0.000 0.478 10 Q N 0.639 120.434 119.800 -0.008 0.000 2.160 10 Q HA -0.205 4.135 4.340 -0.000 0.000 0.219 10 Q C -1.352 174.641 176.000 -0.012 0.000 1.051 10 Q CA 1.522 57.319 55.803 -0.011 0.000 0.929 10 Q CB -1.611 27.125 28.738 -0.004 0.000 1.059 10 Q HN 0.589 nan 8.270 nan 0.000 0.428 11 P HA -0.143 nan 4.420 nan 0.000 0.257 11 P C 0.566 177.860 177.300 -0.009 0.000 1.153 11 P CA 1.104 64.203 63.100 -0.001 0.000 0.762 11 P CB 0.373 32.077 31.700 0.008 0.000 0.743 12 G N 4.152 112.946 108.800 -0.009 0.000 2.503 12 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 12 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 12 G C 0.992 175.886 174.900 -0.010 0.000 1.131 12 G CA 0.606 45.698 45.100 -0.013 0.000 0.756 12 G HN 0.472 nan 8.290 nan 0.000 0.572 13 K N -1.323 119.078 120.400 0.001 0.000 2.991 13 K HA 0.357 4.677 4.320 -0.000 0.000 0.338 13 K C -0.242 176.369 176.600 0.018 0.000 1.038 13 K CA 0.480 56.774 56.287 0.013 0.000 1.099 13 K CB 0.037 32.547 32.500 0.018 0.000 1.090 13 K HN 0.187 nan 8.250 nan 0.000 0.449 14 c N 0.965 119.591 118.600 0.044 0.000 2.706 14 c HA 0.127 4.697 4.570 -0.000 0.000 0.393 14 c C -1.533 172.623 174.090 0.110 0.000 0.830 14 c CA -0.555 55.822 56.329 0.079 0.000 1.151 14 c CB -0.609 41.940 42.510 0.066 0.000 1.416 14 c HN 0.544 nan 8.230 nan 0.000 0.589 15 Q N 2.404 122.267 119.800 0.105 0.000 2.351 15 Q HA 0.608 4.947 4.340 -0.000 0.000 0.273 15 Q C -0.258 175.784 176.000 0.070 0.000 1.077 15 Q CA -0.779 55.071 55.803 0.079 0.000 0.843 15 Q CB 2.404 31.156 28.738 0.024 0.000 1.367 15 Q HN 0.771 nan 8.270 nan 0.000 0.449 16 I N 3.002 123.572 120.570 0.000 0.000 2.618 16 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 16 I C -1.993 173.977 176.117 -0.246 0.000 1.146 16 I CA -1.467 59.693 61.300 -0.233 0.000 1.425 16 I CB 0.220 38.129 38.000 -0.152 0.000 1.383 16 I HN 0.249 nan 8.210 nan 0.000 0.562 17 P HA -0.022 nan 4.420 nan 0.000 0.269 17 P C 0.491 177.723 177.300 -0.114 0.000 1.215 17 P CA -0.381 62.603 63.100 -0.194 0.000 0.780 17 P CB 0.657 32.228 31.700 -0.215 0.000 0.898 18 L N 2.211 123.417 121.223 -0.029 0.000 2.131 18 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 18 L C 2.260 179.211 176.870 0.136 0.000 1.092 18 L CA 1.937 56.805 54.840 0.047 0.000 0.759 18 L CB -1.063 41.064 42.059 0.113 0.000 0.903 18 L HN 0.344 nan 8.230 nan 0.000 0.435 19 Q N -0.841 119.013 119.800 0.088 0.000 2.061 19 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 19 Q C 2.220 178.267 176.000 0.080 0.000 0.984 19 Q CA 2.394 58.259 55.803 0.104 0.000 0.846 19 Q CB -0.346 28.414 28.738 0.036 0.000 0.902 19 Q HN 0.549 nan 8.270 nan 0.000 0.421 20 S N 0.064 115.750 115.700 -0.023 0.000 2.368 20 S HA -0.096 4.373 4.470 -0.000 0.000 0.225 20 S C 1.850 176.440 174.600 -0.017 0.000 1.030 20 S CA 1.240 59.410 58.200 -0.051 0.000 0.999 20 S CB -0.361 62.726 63.200 -0.189 0.000 0.844 20 S HN 0.373 nan 8.310 nan 0.000 0.459 21 L N -0.164 121.033 121.223 -0.043 0.000 2.012 21 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 21 L C 2.167 179.007 176.870 -0.051 0.000 1.073 21 L CA 1.472 56.262 54.840 -0.082 0.000 0.748 21 L CB -0.524 41.435 42.059 -0.166 0.000 0.891 21 L HN 0.256 nan 8.230 nan 0.000 0.431 22 F N 0.117 120.080 119.950 0.021 0.000 2.234 22 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 22 F C 2.328 178.151 175.800 0.040 0.000 1.087 22 F CA 0.900 58.928 58.000 0.045 0.000 1.340 22 F CB -0.160 38.868 39.000 0.046 0.000 1.031 22 F HN 0.161 nan 8.300 nan 0.000 0.500 23 D N 0.168 120.691 120.400 0.205 0.000 2.084 23 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 23 D C 2.257 178.614 176.300 0.095 0.000 0.990 23 D CA 1.237 55.313 54.000 0.127 0.000 0.826 23 D CB -0.461 40.385 40.800 0.076 0.000 0.971 23 D HN 0.275 nan 8.370 nan 0.000 0.453 24 R N 0.899 121.435 120.500 0.059 0.000 2.105 24 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 24 R C 2.351 178.674 176.300 0.037 0.000 1.135 24 R CA 1.280 57.397 56.100 0.029 0.000 0.967 24 R CB -0.305 29.997 30.300 0.004 0.000 0.861 24 R HN 0.109 nan 8.270 nan 0.000 0.442 25 A N 0.938 123.794 122.820 0.059 0.000 1.898 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 25 A C 2.287 179.942 177.584 0.119 0.000 1.181 25 A CA 1.937 54.020 52.037 0.076 0.000 0.620 25 A CB -0.879 18.168 19.000 0.079 0.000 0.819 25 A HN 0.490 nan 8.150 nan 0.000 0.442 26 T N -2.720 111.938 114.554 0.172 0.000 2.951 26 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 26 T C 1.860 176.609 174.700 0.083 0.000 1.073 26 T CA 2.002 64.227 62.100 0.209 0.000 1.134 26 T CB -0.898 68.133 68.868 0.271 0.000 0.884 26 T HN 0.573 nan 8.240 nan 0.000 0.479 27 T N 0.291 114.873 114.554 0.047 0.000 2.985 27 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 27 T C 1.972 176.648 174.700 -0.039 0.000 1.076 27 T CA 0.664 62.758 62.100 -0.010 0.000 1.135 27 T CB -0.675 68.195 68.868 0.004 0.000 0.890 27 T HN 0.223 nan 8.240 nan 0.000 0.480 28 V N 2.095 121.998 119.914 -0.018 0.000 2.307 28 V HA 0.011 4.131 4.120 -0.000 0.000 0.245 28 V C 3.293 179.386 176.094 -0.001 0.000 1.045 28 V CA 1.724 64.027 62.300 0.004 0.000 1.024 28 V CB -1.440 30.389 31.823 0.009 0.000 0.651 28 V HN 0.674 nan 8.190 nan 0.000 0.449 29 A N 0.427 123.215 122.820 -0.053 0.000 1.940 29 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 29 A C 2.065 179.387 177.584 -0.437 0.000 1.176 29 A CA 2.336 54.295 52.037 -0.130 0.000 0.631 29 A CB -0.860 18.141 19.000 0.001 0.000 0.814 29 A HN 0.608 nan 8.150 nan 0.000 0.446 30 N N -1.299 116.980 118.700 -0.701 0.000 2.120 30 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 30 N C 1.571 176.891 175.510 -0.318 0.000 1.024 30 N CA 1.973 54.477 53.050 -0.910 0.000 0.852 30 N CB -0.548 37.576 38.487 -0.604 0.000 1.003 30 N HN 0.537 nan 8.380 nan 0.000 0.424 31 Y N 1.229 121.374 120.300 -0.258 0.000 2.128 31 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 31 Y C 1.895 177.719 175.900 -0.126 0.000 1.154 31 Y CA 1.925 59.937 58.100 -0.147 0.000 1.149 31 Y CB -0.654 37.744 38.460 -0.103 0.000 0.976 31 Y HN 0.141 nan 8.280 nan 0.000 0.505 32 N N -0.531 118.092 118.700 -0.128 0.000 2.166 32 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 32 N C 2.140 177.533 175.510 -0.196 0.000 1.019 32 N CA 1.433 54.370 53.050 -0.188 0.000 0.856 32 N CB -0.727 37.710 38.487 -0.083 0.000 0.993 32 N HN 0.340 nan 8.380 nan 0.000 0.426 33 S N 0.417 116.013 115.700 -0.172 0.000 2.383 33 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 33 S C 1.682 176.230 174.600 -0.086 0.000 1.026 33 S CA 0.893 59.035 58.200 -0.097 0.000 0.981 33 S CB 0.096 63.251 63.200 -0.075 0.000 0.818 33 S HN 0.175 nan 8.310 nan 0.000 0.472 34 K N 1.330 121.636 120.400 -0.156 0.000 2.001 34 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 34 K C 2.131 178.605 176.600 -0.210 0.000 1.048 34 K CA 0.974 57.170 56.287 -0.151 0.000 0.932 34 K CB -1.070 31.337 32.500 -0.154 0.000 0.715 34 K HN 0.398 nan 8.250 nan 0.000 0.437 35 L N 0.965 121.999 121.223 -0.315 0.000 2.013 35 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 35 L C 2.680 179.414 176.870 -0.226 0.000 1.073 35 L CA 1.556 56.216 54.840 -0.300 0.000 0.753 35 L CB -0.809 41.025 42.059 -0.375 0.000 0.890 35 L HN 0.155 nan 8.230 nan 0.000 0.432 36 A N 0.279 122.983 122.820 -0.193 0.000 1.933 36 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 36 A C 2.414 179.803 177.584 -0.325 0.000 1.175 36 A CA 1.801 53.733 52.037 -0.176 0.000 0.628 36 A CB -1.260 17.689 19.000 -0.086 0.000 0.814 36 A HN 0.471 nan 8.150 nan 0.000 0.444 37 G N -0.594 107.997 108.800 -0.348 0.000 2.408 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 37 G C 1.408 176.085 174.900 -0.372 0.000 1.150 37 G CA 0.940 45.701 45.100 -0.566 0.000 0.776 37 G HN 0.661 nan 8.290 nan 0.000 0.542 38 E N -0.112 119.932 120.200 -0.260 0.000 2.077 38 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 38 E C 2.590 179.045 176.600 -0.242 0.000 0.989 38 E CA 0.982 57.257 56.400 -0.208 0.000 0.800 38 E CB -0.192 29.406 29.700 -0.170 0.000 0.746 38 E HN 0.421 nan 8.360 nan 0.000 0.452 39 M N 0.270 119.687 119.600 -0.304 0.000 2.132 39 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 39 M C 2.420 178.425 176.300 -0.492 0.000 1.065 39 M CA 0.976 56.001 55.300 -0.459 0.000 1.122 39 M CB -0.115 32.143 32.600 -0.571 0.000 1.365 39 M HN 0.006 nan 8.290 nan 0.000 0.411 40 V N 1.028 120.700 119.914 -0.404 0.000 2.332 40 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 40 V C 2.071 178.080 176.094 -0.141 0.000 1.055 40 V CA 1.744 63.855 62.300 -0.314 0.000 1.038 40 V CB -0.818 30.683 31.823 -0.537 0.000 0.651 40 V HN 0.473 nan 8.190 nan 0.000 0.450 41 N N 0.339 118.938 118.700 -0.169 0.000 2.051 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.192 41 N C 1.981 177.478 175.510 -0.020 0.000 1.049 41 N CA 1.641 54.645 53.050 -0.076 0.000 0.845 41 N CB -0.579 37.850 38.487 -0.096 0.000 1.031 41 N HN 0.309 nan 8.380 nan 0.000 0.425 42 R N 0.545 121.012 120.500 -0.056 0.000 2.133 42 R HA -0.128 4.211 4.340 -0.000 0.000 0.247 42 R C 1.998 178.326 176.300 0.046 0.000 1.151 42 R CA 1.257 57.340 56.100 -0.029 0.000 0.971 42 R CB -0.946 29.316 30.300 -0.063 0.000 0.866 42 R HN 0.320 nan 8.270 nan 0.000 0.447 43 F N 0.158 120.071 119.950 -0.061 0.000 2.293 43 F HA 0.021 4.547 4.527 -0.000 0.000 0.297 43 F C 1.284 177.226 175.800 0.235 0.000 1.089 43 F CA 1.327 59.394 58.000 0.111 0.000 1.377 43 F CB 0.016 39.025 39.000 0.015 0.000 1.051 43 F HN 0.044 nan 8.300 nan 0.000 0.511 44 D N -0.047 120.492 120.400 0.232 0.000 2.277 44 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 44 D C 0.809 177.135 176.300 0.043 0.000 0.962 44 D CA 0.798 54.915 54.000 0.194 0.000 0.865 44 D CB -0.122 40.834 40.800 0.261 0.000 0.939 44 D HN 0.254 nan 8.370 nan 0.000 0.510 45 E N 0.606 120.804 120.200 -0.003 0.000 2.464 45 E HA 0.217 4.567 4.350 -0.000 0.000 0.260 45 E C 0.358 176.883 176.600 -0.126 0.000 1.318 45 E CA -0.017 56.354 56.400 -0.049 0.000 1.571 45 E CB 0.938 30.617 29.700 -0.035 0.000 1.525 45 E HN 0.322 nan 8.360 nan 0.000 0.449 46 Q N -1.163 118.510 119.800 -0.212 0.000 1.835 46 Q HA 0.056 4.396 4.340 -0.000 0.000 0.166 46 Q C -0.568 175.032 176.000 -0.668 0.000 0.676 46 Q CA 0.202 55.738 55.803 -0.445 0.000 0.752 46 Q CB 0.614 29.043 28.738 -0.515 0.000 1.193 46 Q HN 0.203 nan 8.270 nan 0.000 0.372 58 I N 3.466 124.102 120.570 0.111 0.000 2.948 58 I HA 0.010 4.180 4.170 -0.000 0.000 0.303 58 I C 0.909 177.048 176.117 0.037 0.000 1.224 58 I CA 1.171 62.511 61.300 0.067 0.000 1.442 58 I CB 0.007 38.032 38.000 0.042 0.000 1.328 58 I HN 0.798 nan 8.210 nan 0.000 0.578 59 N N 4.798 123.502 118.700 0.007 0.000 2.711 59 N HA 0.243 4.983 4.740 -0.000 0.000 0.263 59 N C -1.084 174.396 175.510 -0.050 0.000 1.667 59 N CA -0.543 52.507 53.050 -0.000 0.000 0.785 59 N CB 0.241 38.743 38.487 0.025 0.000 1.231 59 N HN 0.613 nan 8.380 nan 0.000 0.503 60 c N 2.054 120.620 118.600 -0.056 0.000 2.563 60 c HA -0.006 4.564 4.570 -0.000 0.000 0.411 60 c C 2.151 176.174 174.090 -0.112 0.000 1.386 60 c CA -0.369 55.905 56.329 -0.092 0.000 1.703 60 c CB -0.471 42.029 42.510 -0.017 0.000 2.596 60 c HN 0.699 nan 8.230 nan 0.000 0.605 61 H N 1.732 120.622 119.070 -0.300 0.000 2.491 61 H HA -0.094 4.462 4.556 -0.000 0.000 0.290 61 H C 1.600 176.850 175.328 -0.131 0.000 1.050 61 H CA 1.780 57.708 56.048 -0.200 0.000 1.309 61 H CB -0.783 28.847 29.762 -0.220 0.000 1.392 61 H HN 0.765 nan 8.280 nan 0.000 0.554 62 T N -0.981 113.181 114.554 -0.654 0.000 3.129 62 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 62 T C 1.975 176.585 174.700 -0.150 0.000 1.117 62 T CA 0.480 62.329 62.100 -0.417 0.000 1.034 62 T CB -0.455 68.193 68.868 -0.366 0.000 0.968 62 T HN 0.463 nan 8.240 nan 0.000 0.526 63 S N 2.184 117.821 115.700 -0.105 0.000 2.442 63 S HA -0.161 4.308 4.470 -0.000 0.000 0.236 63 S C 2.198 176.786 174.600 -0.020 0.000 1.007 63 S CA 1.142 59.319 58.200 -0.038 0.000 0.965 63 S CB -0.975 62.211 63.200 -0.022 0.000 0.773 63 S HN 0.749 nan 8.310 nan 0.000 0.504 64 S N 1.482 117.167 115.700 -0.025 0.000 2.423 64 S HA 0.151 4.621 4.470 -0.000 0.000 0.231 64 S C 0.767 175.367 174.600 0.002 0.000 1.014 64 S CA 0.050 58.246 58.200 -0.006 0.000 0.965 64 S CB -0.915 62.286 63.200 0.000 0.000 0.785 64 S HN 0.610 nan 8.310 nan 0.000 0.495 65 I N 3.136 123.706 120.570 -0.000 0.000 2.436 65 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 65 I C -0.107 176.022 176.117 0.022 0.000 1.083 65 I CA -0.126 61.185 61.300 0.018 0.000 1.372 65 I CB 0.569 38.587 38.000 0.030 0.000 1.408 65 I HN 0.037 nan 8.210 nan 0.000 0.516 66 T N 5.137 119.701 114.554 0.018 0.000 2.794 66 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 66 T C 0.388 175.099 174.700 0.019 0.000 0.949 66 T CA -0.452 61.658 62.100 0.016 0.000 1.101 66 T CB 0.647 69.519 68.868 0.007 0.000 0.905 66 T HN 0.739 nan 8.240 nan 0.000 0.516 67 T N 1.147 115.724 114.554 0.039 0.000 2.924 67 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 67 T C -3.044 171.684 174.700 0.047 0.000 1.045 67 T CA -2.339 59.796 62.100 0.058 0.000 1.015 67 T CB 1.768 70.753 68.868 0.195 0.000 1.103 67 T HN 0.223 nan 8.240 nan 0.000 0.496 68 P HA 0.354 nan 4.420 nan 0.000 0.282 68 P C -0.573 176.788 177.300 0.102 0.000 1.274 68 P CA -0.444 62.667 63.100 0.019 0.000 0.770 68 P CB 0.475 32.144 31.700 -0.052 0.000 0.867 69 N N 0.521 119.259 118.700 0.063 0.000 2.203 69 N HA 0.059 4.799 4.740 -0.000 0.000 0.207 69 N C 0.087 175.615 175.510 0.031 0.000 1.130 69 N CA -0.270 52.814 53.050 0.056 0.000 0.861 69 N CB 0.376 38.885 38.487 0.035 0.000 1.005 69 N HN 0.431 nan 8.380 nan 0.000 0.507 70 S N -0.952 114.764 115.700 0.026 0.000 2.599 70 S HA 0.337 4.807 4.470 -0.000 0.000 0.287 70 S C 0.598 175.204 174.600 0.010 0.000 1.105 70 S CA -0.903 57.303 58.200 0.010 0.000 0.899 70 S CB 2.914 66.116 63.200 0.003 0.000 1.100 70 S HN -0.036 nan 8.310 nan 0.000 0.482 71 K N 0.728 121.128 120.400 -0.001 0.000 2.026 71 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 71 K C 2.239 178.833 176.600 -0.011 0.000 1.048 71 K CA 1.534 57.818 56.287 -0.006 0.000 0.929 71 K CB -0.928 31.563 32.500 -0.015 0.000 0.713 71 K HN 0.760 nan 8.250 nan 0.000 0.439 72 A N 1.504 124.316 122.820 -0.012 0.000 1.869 72 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 72 A C 2.059 179.631 177.584 -0.019 0.000 1.203 72 A CA 2.302 54.330 52.037 -0.015 0.000 0.638 72 A CB -0.867 18.125 19.000 -0.012 0.000 0.831 72 A HN 0.657 nan 8.150 nan 0.000 0.450 73 E N -0.629 119.561 120.200 -0.016 0.000 2.150 73 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 73 E C 2.050 178.628 176.600 -0.037 0.000 0.985 73 E CA 0.931 57.317 56.400 -0.023 0.000 0.814 73 E CB -0.240 29.451 29.700 -0.015 0.000 0.752 73 E HN 0.559 nan 8.360 nan 0.000 0.466 74 A N 0.607 123.413 122.820 -0.023 0.000 1.897 74 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 74 A C 2.011 179.561 177.584 -0.057 0.000 1.181 74 A CA 0.873 52.888 52.037 -0.037 0.000 0.620 74 A CB -0.371 18.655 19.000 0.044 0.000 0.821 74 A HN 0.278 nan 8.150 nan 0.000 0.443 75 I N 0.990 121.536 120.570 -0.039 0.000 2.361 75 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 75 I C 1.502 177.588 176.117 -0.052 0.000 1.133 75 I CA 1.078 62.350 61.300 -0.047 0.000 1.413 75 I CB -0.497 37.481 38.000 -0.037 0.000 1.073 75 I HN 0.242 nan 8.210 nan 0.000 0.424 76 N N -0.291 118.380 118.700 -0.048 0.000 2.494 76 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 76 N C 0.353 175.830 175.510 -0.056 0.000 1.076 76 N CA 0.389 53.412 53.050 -0.045 0.000 0.908 76 N CB -0.334 38.131 38.487 -0.036 0.000 0.967 76 N HN 0.270 nan 8.380 nan 0.000 0.449 77 T N 1.726 116.232 114.554 -0.079 0.000 2.853 77 T HA -0.027 4.322 4.350 -0.000 0.000 0.298 77 T C 0.551 175.197 174.700 -0.089 0.000 0.978 77 T CA -0.215 61.826 62.100 -0.098 0.000 1.152 77 T CB 0.864 69.637 68.868 -0.158 0.000 0.914 77 T HN 0.227 nan 8.240 nan 0.000 0.539 78 E N 3.688 123.848 120.200 -0.066 0.000 2.442 78 E HA -0.082 4.268 4.350 -0.000 0.000 0.262 78 E C 0.966 177.533 176.600 -0.054 0.000 1.004 78 E CA -0.493 55.881 56.400 -0.043 0.000 0.928 78 E CB 0.546 30.228 29.700 -0.030 0.000 0.937 78 E HN 0.710 nan 8.360 nan 0.000 0.446 79 D N 4.821 125.213 120.400 -0.013 0.000 2.182 79 D HA -0.251 4.389 4.640 -0.000 0.000 0.201 79 D C 1.073 177.416 176.300 0.071 0.000 0.986 79 D CA 1.457 55.445 54.000 -0.019 0.000 0.847 79 D CB -0.055 40.817 40.800 0.119 0.000 0.942 79 D HN 0.473 nan 8.370 nan 0.000 0.467 80 K N 0.075 120.512 120.400 0.062 0.000 2.057 80 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 80 K C 2.456 179.092 176.600 0.059 0.000 1.049 80 K CA 1.067 57.368 56.287 0.023 0.000 0.931 80 K CB -0.023 32.370 32.500 -0.178 0.000 0.714 80 K HN 0.252 nan 8.250 nan 0.000 0.440 81 I N 0.950 121.513 120.570 -0.012 0.000 2.439 81 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 81 I C 2.108 178.185 176.117 -0.067 0.000 1.139 81 I CA 0.845 62.126 61.300 -0.033 0.000 1.438 81 I CB -0.172 37.790 38.000 -0.064 0.000 1.085 81 I HN 0.126 nan 8.210 nan 0.000 0.427 82 L N -0.078 121.061 121.223 -0.140 0.000 2.017 82 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 82 L C 2.538 179.352 176.870 -0.094 0.000 1.073 82 L CA 1.676 56.375 54.840 -0.236 0.000 0.745 82 L CB -0.581 41.279 42.059 -0.333 0.000 0.894 82 L HN 0.122 nan 8.230 nan 0.000 0.432 83 F N 0.215 120.178 119.950 0.022 0.000 2.069 83 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 83 F C 2.697 178.514 175.800 0.027 0.000 1.113 83 F CA 1.130 59.158 58.000 0.048 0.000 1.214 83 F CB -0.233 38.803 39.000 0.061 0.000 0.978 83 F HN -0.054 nan 8.300 nan 0.000 0.474 84 K N 0.502 121.033 120.400 0.217 0.000 2.044 84 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 84 K C 2.063 178.724 176.600 0.102 0.000 1.049 84 K CA 1.394 57.758 56.287 0.128 0.000 0.927 84 K CB -0.973 31.576 32.500 0.082 0.000 0.713 84 K HN 0.356 nan 8.250 nan 0.000 0.443 85 L N 0.718 121.982 121.223 0.068 0.000 2.079 85 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 85 L C 2.529 179.481 176.870 0.137 0.000 1.081 85 L CA 0.863 55.750 54.840 0.077 0.000 0.752 85 L CB -0.547 41.513 42.059 0.001 0.000 0.896 85 L HN -0.066 nan 8.230 nan 0.000 0.433 86 V N 0.069 120.078 119.914 0.158 0.000 2.358 86 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 86 V C 2.294 178.431 176.094 0.072 0.000 1.047 86 V CA 1.642 64.040 62.300 0.163 0.000 1.035 86 V CB -0.151 31.788 31.823 0.194 0.000 0.658 86 V HN 0.298 nan 8.190 nan 0.000 0.452 87 I N 0.844 121.442 120.570 0.047 0.000 2.252 87 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 87 I C 2.597 178.623 176.117 -0.151 0.000 1.102 87 I CA 1.826 63.067 61.300 -0.099 0.000 1.385 87 I CB -0.386 37.590 38.000 -0.040 0.000 1.064 87 I HN 0.472 nan 8.210 nan 0.000 0.414 88 S N 0.837 116.551 115.700 0.023 0.000 2.414 88 S HA -0.036 4.433 4.470 -0.000 0.000 0.227 88 S C 1.986 176.596 174.600 0.017 0.000 1.022 88 S CA 0.506 58.751 58.200 0.075 0.000 0.958 88 S CB -0.703 62.609 63.200 0.188 0.000 0.797 88 S HN 0.364 nan 8.310 nan 0.000 0.493 89 L N 0.637 121.893 121.223 0.056 0.000 2.046 89 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 89 L C 2.628 179.596 176.870 0.163 0.000 1.077 89 L CA 1.258 56.165 54.840 0.112 0.000 0.747 89 L CB -0.533 41.621 42.059 0.157 0.000 0.896 89 L HN 0.318 nan 8.230 nan 0.000 0.432 90 L N -1.452 119.806 121.223 0.058 0.000 2.056 90 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 90 L C 2.727 179.598 176.870 0.002 0.000 1.078 90 L CA 0.792 55.663 54.840 0.050 0.000 0.749 90 L CB -0.623 41.400 42.059 -0.060 0.000 0.901 90 L HN 0.327 nan 8.230 nan 0.000 0.433 91 H N -0.817 118.128 119.070 -0.208 0.000 2.387 91 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 91 H C 2.491 177.458 175.328 -0.600 0.000 1.090 91 H CA 1.309 57.033 56.048 -0.541 0.000 1.332 91 H CB -0.196 28.912 29.762 -1.090 0.000 1.386 91 H HN 0.219 nan 8.280 nan 0.000 0.516 92 S N -0.459 115.054 115.700 -0.312 0.000 2.500 92 S HA -0.143 4.326 4.470 -0.000 0.000 0.239 92 S C 1.301 175.835 174.600 -0.110 0.000 0.989 92 S CA 0.613 58.754 58.200 -0.099 0.000 0.951 92 S CB -0.266 62.855 63.200 -0.130 0.000 0.759 92 S HN 0.519 nan 8.310 nan 0.000 0.523 93 W N 0.827 122.195 121.300 0.112 0.000 3.177 93 W HA 0.248 4.908 4.660 -0.000 0.000 0.309 93 W C 1.588 178.181 176.519 0.124 0.000 1.224 93 W CA -0.625 56.805 57.345 0.141 0.000 1.718 93 W CB 0.004 29.517 29.460 0.089 0.000 1.078 93 W HN 0.202 nan 8.180 nan 0.000 0.618 94 D N 0.716 121.268 120.400 0.253 0.000 2.117 94 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 94 D C 1.918 178.348 176.300 0.216 0.000 0.987 94 D CA 1.616 55.739 54.000 0.204 0.000 0.829 94 D CB 0.208 41.088 40.800 0.135 0.000 0.961 94 D HN 0.090 nan 8.370 nan 0.000 0.460 95 E N -0.519 119.807 120.200 0.210 0.000 2.028 95 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 95 E C -0.606 176.203 176.600 0.349 0.000 0.988 95 E CA 1.082 57.643 56.400 0.268 0.000 0.799 95 E CB -0.763 29.066 29.700 0.214 0.000 0.755 95 E HN 0.327 nan 8.360 nan 0.000 0.447 96 P HA -0.157 nan 4.420 nan 0.000 0.216 96 P C 1.427 178.908 177.300 0.302 0.000 1.150 96 P CA 1.132 64.397 63.100 0.275 0.000 0.843 96 P CB -0.029 31.812 31.700 0.234 0.000 0.787 97 L N -1.953 119.463 121.223 0.320 0.000 2.093 97 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 97 L C 2.716 179.722 176.870 0.226 0.000 1.085 97 L CA 1.258 56.253 54.840 0.258 0.000 0.755 97 L CB -0.965 41.245 42.059 0.252 0.000 0.904 97 L HN 0.168 nan 8.230 nan 0.000 0.435 98 H N -0.602 118.542 119.070 0.123 0.000 2.321 98 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 98 H C 2.206 177.503 175.328 -0.051 0.000 1.087 98 H CA 2.156 58.218 56.048 0.024 0.000 1.319 98 H CB 0.149 29.902 29.762 -0.015 0.000 1.379 98 H HN 0.404 nan 8.280 nan 0.000 0.501 99 H N -0.096 118.931 119.070 -0.071 0.000 2.389 99 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 99 H C 2.409 177.688 175.328 -0.081 0.000 1.081 99 H CA 1.417 57.372 56.048 -0.156 0.000 1.345 99 H CB -0.065 29.621 29.762 -0.127 0.000 1.393 99 H HN 0.493 nan 8.280 nan 0.000 0.520 100 A N 0.175 123.048 122.820 0.088 0.000 1.877 100 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 100 A C 2.562 180.260 177.584 0.189 0.000 1.186 100 A CA 1.659 53.768 52.037 0.121 0.000 0.620 100 A CB -0.908 18.157 19.000 0.107 0.000 0.822 100 A HN 0.255 nan 8.150 nan 0.000 0.443 101 V N -0.164 119.826 119.914 0.125 0.000 2.469 101 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 101 V C 2.707 178.833 176.094 0.053 0.000 1.064 101 V CA 2.455 64.819 62.300 0.107 0.000 1.066 101 V CB -1.031 30.849 31.823 0.096 0.000 0.667 101 V HN 0.626 nan 8.190 nan 0.000 0.461 102 T N -0.748 113.786 114.554 -0.032 0.000 2.867 102 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 102 T C 1.890 176.599 174.700 0.014 0.000 1.057 102 T CA 1.589 63.649 62.100 -0.066 0.000 1.136 102 T CB -0.063 68.673 68.868 -0.220 0.000 0.874 102 T HN 0.556 nan 8.240 nan 0.000 0.466 103 E N 1.321 121.570 120.200 0.082 0.000 2.046 103 E HA 0.047 4.396 4.350 -0.000 0.000 0.190 103 E C 1.837 178.518 176.600 0.136 0.000 0.982 103 E CA 0.979 57.467 56.400 0.147 0.000 0.800 103 E CB -0.562 29.315 29.700 0.295 0.000 0.756 103 E HN 0.413 nan 8.360 nan 0.000 0.449 104 L N 0.015 121.333 121.223 0.159 0.000 2.551 104 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 104 L C 2.094 179.006 176.870 0.070 0.000 1.153 104 L CA 0.701 55.599 54.840 0.097 0.000 0.851 104 L CB -0.217 41.923 42.059 0.134 0.000 0.959 104 L HN 0.213 nan 8.230 nan 0.000 0.451 105 A N -1.169 121.690 122.820 0.064 0.000 2.030 105 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 105 A C 0.909 178.515 177.584 0.036 0.000 1.164 105 A CA -0.040 52.025 52.037 0.046 0.000 0.697 105 A CB -0.069 18.953 19.000 0.038 0.000 0.827 105 A HN 0.495 nan 8.150 nan 0.000 0.457 113 A N -0.217 122.611 122.820 0.014 0.000 1.935 113 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 113 A C 2.409 179.995 177.584 0.004 0.000 1.178 113 A CA 1.428 53.467 52.037 0.002 0.000 0.640 113 A CB -1.016 17.975 19.000 -0.016 0.000 0.825 113 A HN 0.298 nan 8.150 nan 0.000 0.447 114 L N -0.732 120.497 121.223 0.011 0.000 1.997 114 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 114 L C 2.584 179.503 176.870 0.082 0.000 1.074 114 L CA 1.679 56.533 54.840 0.022 0.000 0.763 114 L CB -0.787 41.311 42.059 0.065 0.000 0.890 114 L HN 0.481 nan 8.230 nan 0.000 0.434 115 L N -0.362 120.912 121.223 0.086 0.000 2.043 115 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 115 L C 2.615 179.532 176.870 0.079 0.000 1.075 115 L CA 2.538 57.435 54.840 0.096 0.000 0.752 115 L CB -0.891 41.212 42.059 0.073 0.000 0.891 115 L HN 0.249 nan 8.230 nan 0.000 0.432 116 T N -1.413 113.172 114.554 0.053 0.000 2.777 116 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 116 T C 1.909 176.632 174.700 0.039 0.000 1.040 116 T CA 1.699 63.825 62.100 0.043 0.000 1.141 116 T CB -0.093 68.793 68.868 0.029 0.000 0.868 116 T HN 0.451 nan 8.240 nan 0.000 0.444 117 K N 0.648 121.061 120.400 0.022 0.000 2.155 117 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 117 K C 2.571 179.193 176.600 0.036 0.000 1.052 117 K CA 0.908 57.194 56.287 -0.002 0.000 0.948 117 K CB -0.188 32.280 32.500 -0.053 0.000 0.728 117 K HN 0.330 nan 8.250 nan 0.000 0.448 118 A N 1.609 124.483 122.820 0.090 0.000 1.933 118 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 118 A C 2.010 179.660 177.584 0.111 0.000 1.175 118 A CA 1.295 53.415 52.037 0.138 0.000 0.628 118 A CB -0.344 18.784 19.000 0.212 0.000 0.814 118 A HN 0.289 nan 8.150 nan 0.000 0.444 119 Q N -0.924 118.933 119.800 0.095 0.000 2.172 119 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 119 Q C 1.935 177.985 176.000 0.082 0.000 0.964 119 Q CA 1.104 56.961 55.803 0.089 0.000 0.855 119 Q CB -0.060 28.725 28.738 0.078 0.000 0.918 119 Q HN 0.601 nan 8.270 nan 0.000 0.444 120 E N 0.829 121.073 120.200 0.073 0.000 2.046 120 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 120 E C 1.974 178.623 176.600 0.083 0.000 0.982 120 E CA 0.633 57.084 56.400 0.085 0.000 0.800 120 E CB -0.079 29.673 29.700 0.087 0.000 0.756 120 E HN 0.339 nan 8.360 nan 0.000 0.449 121 I N 1.237 121.833 120.570 0.043 0.000 2.286 121 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 121 I C 2.498 178.650 176.117 0.060 0.000 1.115 121 I CA 1.252 62.567 61.300 0.024 0.000 1.392 121 I CB 0.029 38.014 38.000 -0.025 0.000 1.065 121 I HN -0.021 nan 8.210 nan 0.000 0.418 122 K N 0.502 120.952 120.400 0.084 0.000 2.057 122 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 122 K C 1.894 178.549 176.600 0.093 0.000 1.049 122 K CA 1.509 57.859 56.287 0.105 0.000 0.931 122 K CB 0.007 32.582 32.500 0.124 0.000 0.714 122 K HN 0.336 nan 8.250 nan 0.000 0.440 123 E N 0.824 121.075 120.200 0.086 0.000 2.072 123 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 123 E C 1.830 178.474 176.600 0.074 0.000 0.985 123 E CA 0.910 57.355 56.400 0.076 0.000 0.801 123 E CB -0.013 29.730 29.700 0.071 0.000 0.750 123 E HN 0.225 nan 8.360 nan 0.000 0.452 124 K N 0.857 121.311 120.400 0.091 0.000 2.217 124 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 124 K C 1.992 178.634 176.600 0.070 0.000 1.051 124 K CA 0.851 57.194 56.287 0.093 0.000 0.952 124 K CB -0.325 32.276 32.500 0.168 0.000 0.736 124 K HN 0.093 nan 8.250 nan 0.000 0.453 125 A N 1.658 124.518 122.820 0.067 0.000 1.930 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 125 A C 2.073 179.689 177.584 0.054 0.000 1.175 125 A CA 1.441 53.512 52.037 0.058 0.000 0.627 125 A CB -0.231 18.814 19.000 0.074 0.000 0.815 125 A HN 0.237 nan 8.150 nan 0.000 0.443 126 K N -0.585 119.854 120.400 0.064 0.000 2.155 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 126 K C 1.806 178.431 176.600 0.042 0.000 1.052 126 K CA 1.111 57.434 56.287 0.060 0.000 0.948 126 K CB -0.203 32.336 32.500 0.064 0.000 0.728 126 K HN 0.276 nan 8.250 nan 0.000 0.448 127 V N 1.368 121.305 119.914 0.037 0.000 2.307 127 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 127 V C 2.084 178.188 176.094 0.016 0.000 1.045 127 V CA 1.373 63.688 62.300 0.024 0.000 1.024 127 V CB -0.290 31.545 31.823 0.020 0.000 0.651 127 V HN 0.261 nan 8.190 nan 0.000 0.449 128 L N 0.874 122.110 121.223 0.021 0.000 2.046 128 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 128 L C 2.482 179.352 176.870 0.001 0.000 1.077 128 L CA 2.380 57.230 54.840 0.015 0.000 0.747 128 L CB -0.635 41.440 42.059 0.026 0.000 0.896 128 L HN 0.321 nan 8.230 nan 0.000 0.432 129 V N -2.566 117.340 119.914 -0.014 0.000 2.490 129 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 129 V C 2.297 178.373 176.094 -0.031 0.000 1.061 129 V CA 1.862 64.127 62.300 -0.059 0.000 1.064 129 V CB -1.328 30.410 31.823 -0.141 0.000 0.670 129 V HN 0.457 nan 8.190 nan 0.000 0.461 130 D N 1.681 122.079 120.400 -0.003 0.000 2.104 130 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 130 D C 2.214 178.500 176.300 -0.024 0.000 0.994 130 D CA 1.945 55.945 54.000 -0.000 0.000 0.830 130 D CB -0.599 40.205 40.800 0.008 0.000 0.959 130 D HN 0.444 nan 8.370 nan 0.000 0.452 131 G N -0.259 108.525 108.800 -0.027 0.000 2.402 131 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 131 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 131 G C 1.797 176.655 174.900 -0.070 0.000 1.162 131 G CA 0.920 45.989 45.100 -0.050 0.000 0.777 131 G HN 0.297 nan 8.290 nan 0.000 0.539 132 V N 0.950 120.842 119.914 -0.037 0.000 2.490 132 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 132 V C 2.617 178.664 176.094 -0.079 0.000 1.061 132 V CA 2.074 64.366 62.300 -0.013 0.000 1.064 132 V CB -0.441 31.420 31.823 0.063 0.000 0.670 132 V HN 0.496 nan 8.190 nan 0.000 0.461 133 E N -0.210 119.945 120.200 -0.075 0.000 2.107 133 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 133 E C 2.298 178.821 176.600 -0.128 0.000 0.982 133 E CA 1.099 57.445 56.400 -0.090 0.000 0.809 133 E CB -0.152 29.530 29.700 -0.030 0.000 0.756 133 E HN 0.451 nan 8.360 nan 0.000 0.459 134 V N 1.724 121.571 119.914 -0.112 0.000 2.343 134 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 134 V C 2.231 178.219 176.094 -0.177 0.000 1.051 134 V CA 1.499 63.728 62.300 -0.118 0.000 1.036 134 V CB -0.326 31.441 31.823 -0.092 0.000 0.654 134 V HN 0.258 nan 8.190 nan 0.000 0.451 135 I N -0.359 120.071 120.570 -0.234 0.000 2.202 135 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 135 I C 2.641 178.497 176.117 -0.434 0.000 1.091 135 I CA 1.854 62.966 61.300 -0.314 0.000 1.368 135 I CB -0.458 37.303 38.000 -0.397 0.000 1.058 135 I HN 0.392 nan 8.210 nan 0.000 0.410 136 Q N 1.647 121.065 119.800 -0.637 0.000 2.124 136 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 136 Q C 1.990 177.759 176.000 -0.385 0.000 0.977 136 Q CA 1.635 56.913 55.803 -0.876 0.000 0.850 136 Q CB 0.081 28.362 28.738 -0.761 0.000 0.901 136 Q HN 0.455 nan 8.270 nan 0.000 0.429 137 K N -0.288 119.968 120.400 -0.239 0.000 2.366 137 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 137 K C 2.075 178.607 176.600 -0.112 0.000 1.044 137 K CA 0.731 56.941 56.287 -0.129 0.000 0.973 137 K CB 0.066 32.512 32.500 -0.090 0.000 0.767 137 K HN 0.036 nan 8.250 nan 0.000 0.475 138 R N 1.211 121.625 120.500 -0.144 0.000 2.093 138 R HA 0.051 4.391 4.340 -0.000 0.000 0.224 138 R C 1.716 177.945 176.300 -0.118 0.000 1.101 138 R CA 1.099 57.132 56.100 -0.112 0.000 0.979 138 R CB 0.029 30.261 30.300 -0.112 0.000 0.877 138 R HN 0.097 nan 8.270 nan 0.000 0.441 139 I N -1.440 119.030 120.570 -0.167 0.000 2.867 139 I HA 0.014 4.184 4.170 -0.000 0.000 0.265 139 I C 0.070 175.936 176.117 -0.417 0.000 1.162 139 I CA 0.437 61.593 61.300 -0.240 0.000 1.471 139 I CB 0.229 38.115 38.000 -0.189 0.000 1.123 139 I HN 0.146 nan 8.210 nan 0.000 0.440 140 H N 0.563 119.593 119.070 -0.067 0.000 2.448 140 H HA 0.288 4.843 4.556 -0.000 0.000 0.237 140 H C -2.500 172.795 175.328 -0.055 0.000 1.391 140 H CA -1.762 54.261 56.048 -0.041 0.000 1.477 140 H CB 0.422 30.167 29.762 -0.028 0.000 1.520 140 H HN -0.062 nan 8.280 nan 0.000 0.502 141 P HA 0.045 nan 4.420 nan 0.000 0.265 141 P C 0.962 178.279 177.300 0.029 0.000 1.193 141 P CA 0.898 64.007 63.100 0.015 0.000 0.765 141 P CB 0.747 32.449 31.700 0.003 0.000 0.823 142 G N 0.900 109.708 108.800 0.013 0.000 2.182 142 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 142 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 142 G C 0.076 174.985 174.900 0.015 0.000 1.042 142 G CA -0.385 44.723 45.100 0.013 0.000 0.775 142 G HN 0.484 nan 8.290 nan 0.000 0.501 143 E N 0.068 120.275 120.200 0.012 0.000 2.319 143 E HA 0.536 4.885 4.350 -0.000 0.000 0.268 143 E C 0.439 177.044 176.600 0.008 0.000 1.050 143 E CA -0.098 56.305 56.400 0.005 0.000 0.878 143 E CB 1.016 30.712 29.700 -0.007 0.000 1.066 143 E HN 0.429 nan 8.360 nan 0.000 0.406 144 K N 1.724 122.133 120.400 0.014 0.000 2.371 144 K HA 0.381 4.700 4.320 -0.000 0.000 0.251 144 K C -0.784 175.842 176.600 0.043 0.000 0.934 144 K CA -0.672 55.631 56.287 0.026 0.000 0.798 144 K CB 1.638 34.151 32.500 0.022 0.000 1.204 144 K HN 0.338 nan 8.250 nan 0.000 0.427 145 N N 1.658 120.399 118.700 0.068 0.000 2.438 145 N HA 0.106 4.845 4.740 -0.000 0.000 0.282 145 N C -0.714 174.861 175.510 0.108 0.000 1.037 145 N CA -0.523 52.589 53.050 0.104 0.000 0.942 145 N CB 1.203 39.783 38.487 0.155 0.000 1.136 145 N HN 0.326 nan 8.380 nan 0.000 0.481 146 E N 1.835 122.098 120.200 0.106 0.000 2.322 146 E HA 0.259 4.609 4.350 -0.000 0.000 0.257 146 E C -1.984 174.682 176.600 0.109 0.000 1.155 146 E CA -1.405 55.044 56.400 0.082 0.000 0.936 146 E CB 0.156 29.890 29.700 0.056 0.000 1.130 146 E HN 0.466 nan 8.360 nan 0.000 0.465 147 P HA -0.002 nan 4.420 nan 0.000 0.267 147 P C -1.037 176.251 177.300 -0.020 0.000 1.200 147 P CA 0.422 63.464 63.100 -0.097 0.000 0.772 147 P CB 0.072 31.690 31.700 -0.137 0.000 0.855 148 Y N 0.308 120.630 120.300 0.036 0.000 2.524 148 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 148 Y C -2.200 173.718 175.900 0.029 0.000 1.012 148 Y CA -3.385 54.740 58.100 0.042 0.000 1.068 148 Y CB -0.462 38.046 38.460 0.081 0.000 1.249 148 Y HN 0.263 nan 8.280 nan 0.000 0.468 149 P HA 0.138 nan 4.420 nan 0.000 0.270 149 P C -1.003 176.432 177.300 0.225 0.000 1.227 149 P CA -0.149 63.027 63.100 0.126 0.000 0.788 149 P CB 1.747 33.493 31.700 0.078 0.000 0.926 150 V N 1.316 121.337 119.914 0.178 0.000 2.876 150 V HA 0.302 4.422 4.120 -0.000 0.000 0.312 150 V C -1.203 174.963 176.094 0.120 0.000 1.085 150 V CA -0.585 61.794 62.300 0.131 0.000 0.945 150 V CB 2.415 34.253 31.823 0.025 0.000 1.017 150 V HN 0.670 nan 8.190 nan 0.000 0.428 151 W N 4.178 125.264 121.300 -0.356 0.000 2.295 151 W HA 0.408 5.068 4.660 -0.000 0.000 0.333 151 W C 1.238 177.596 176.519 -0.269 0.000 0.990 151 W CA -0.806 56.292 57.345 -0.412 0.000 1.453 151 W CB 1.043 30.041 29.460 -0.771 0.000 1.263 151 W HN 0.735 nan 8.180 nan 0.000 0.380 152 S N 2.076 117.708 115.700 -0.113 0.000 2.402 152 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 152 S C 1.016 175.338 174.600 -0.463 0.000 1.021 152 S CA 1.249 59.302 58.200 -0.245 0.000 0.974 152 S CB -0.187 62.944 63.200 -0.115 0.000 0.800 152 S HN 0.632 nan 8.310 nan 0.000 0.484 153 E N 2.009 121.848 120.200 -0.602 0.000 2.526 153 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 153 E C 1.918 177.746 176.600 -1.287 0.000 1.091 153 E CA 0.351 56.342 56.400 -0.682 0.000 0.880 153 E CB -0.306 29.234 29.700 -0.265 0.000 0.873 153 E HN 0.851 nan 8.360 nan 0.000 0.527 154 Q N 0.399 119.166 119.800 -1.722 0.000 2.508 154 Q HA -0.135 4.205 4.340 -0.000 0.000 0.214 154 Q C 1.615 177.055 176.000 -0.933 0.000 0.979 154 Q CA 1.397 56.155 55.803 -1.740 0.000 0.911 154 Q CB -0.250 27.749 28.738 -1.232 0.000 0.969 154 Q HN 0.185 nan 8.270 nan 0.000 0.504 155 S N 1.247 116.550 115.700 -0.662 0.000 2.423 155 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 155 S C 2.064 176.489 174.600 -0.292 0.000 1.014 155 S CA 0.920 58.889 58.200 -0.386 0.000 0.965 155 S CB -0.433 62.603 63.200 -0.273 0.000 0.785 155 S HN 0.589 nan 8.310 nan 0.000 0.495 156 S N 2.452 117.948 115.700 -0.341 0.000 2.465 156 S HA 0.020 4.490 4.470 -0.000 0.000 0.241 156 S C 1.616 176.133 174.600 -0.138 0.000 1.000 156 S CA 0.814 58.898 58.200 -0.194 0.000 0.964 156 S CB -0.946 62.164 63.200 -0.151 0.000 0.763 156 S HN 0.524 nan 8.310 nan 0.000 0.512 157 L N 1.794 122.878 121.223 -0.231 0.000 2.362 157 L HA -0.013 4.326 4.340 -0.000 0.000 0.219 157 L C 2.507 179.404 176.870 0.045 0.000 1.134 157 L CA 1.377 56.111 54.840 -0.177 0.000 0.807 157 L CB -0.698 41.144 42.059 -0.361 0.000 0.927 157 L HN 0.631 nan 8.230 nan 0.000 0.447 158 T N -5.736 108.820 114.554 0.002 0.000 3.044 158 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 158 T C 0.808 175.528 174.700 0.033 0.000 1.019 158 T CA -0.188 61.941 62.100 0.047 0.000 0.921 158 T CB 0.164 69.047 68.868 0.025 0.000 1.053 158 T HN 0.069 nan 8.240 nan 0.000 0.533 159 S N 1.431 117.141 115.700 0.017 0.000 2.554 159 S HA -0.028 4.442 4.470 -0.000 0.000 0.290 159 S C 1.491 176.113 174.600 0.036 0.000 1.309 159 S CA -0.263 57.946 58.200 0.015 0.000 1.047 159 S CB 0.503 63.710 63.200 0.012 0.000 0.828 159 S HN 0.444 nan 8.310 nan 0.000 0.509 160 Q N 1.450 121.266 119.800 0.026 0.000 2.245 160 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 160 Q C 0.247 176.269 176.000 0.036 0.000 0.955 160 Q CA 0.497 56.319 55.803 0.030 0.000 0.870 160 Q CB -0.338 28.412 28.738 0.020 0.000 0.945 160 Q HN 0.728 nan 8.270 nan 0.000 0.461 161 D N 1.640 122.061 120.400 0.035 0.000 2.346 161 D HA -0.027 4.613 4.640 -0.000 0.000 0.260 161 D C 0.640 176.973 176.300 0.056 0.000 1.252 161 D CA 0.218 54.241 54.000 0.039 0.000 0.895 161 D CB 0.853 41.672 40.800 0.032 0.000 1.097 161 D HN 0.097 nan 8.370 nan 0.000 0.489 162 E N 2.917 123.153 120.200 0.060 0.000 2.070 162 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 162 E C 1.253 177.907 176.600 0.090 0.000 1.004 162 E CA 1.057 57.504 56.400 0.077 0.000 0.805 162 E CB 0.248 29.991 29.700 0.072 0.000 0.744 162 E HN 0.493 nan 8.360 nan 0.000 0.451 163 N N 0.365 119.110 118.700 0.075 0.000 2.058 163 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 163 N C 1.887 177.451 175.510 0.090 0.000 1.037 163 N CA 0.861 53.958 53.050 0.079 0.000 0.848 163 N CB -0.756 37.765 38.487 0.056 0.000 1.021 163 N HN 0.052 nan 8.380 nan 0.000 0.422 164 V N 1.708 121.667 119.914 0.074 0.000 2.568 164 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 164 V C 2.464 178.620 176.094 0.105 0.000 1.072 164 V CA 1.690 64.035 62.300 0.075 0.000 1.084 164 V CB -0.271 31.580 31.823 0.047 0.000 0.676 164 V HN 0.261 nan 8.190 nan 0.000 0.469 165 R N -0.562 120.014 120.500 0.127 0.000 2.075 165 R HA -0.071 4.268 4.340 -0.000 0.000 0.226 165 R C 2.549 179.027 176.300 0.296 0.000 1.114 165 R CA 1.393 57.608 56.100 0.192 0.000 0.972 165 R CB -0.279 30.130 30.300 0.182 0.000 0.869 165 R HN 0.439 nan 8.270 nan 0.000 0.437 166 R N -0.215 120.431 120.500 0.244 0.000 2.096 166 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 166 R C 2.175 178.701 176.300 0.377 0.000 1.127 166 R CA 1.471 57.757 56.100 0.309 0.000 0.968 166 R CB -0.153 30.279 30.300 0.220 0.000 0.861 166 R HN 0.109 nan 8.270 nan 0.000 0.440 167 V N 0.620 120.682 119.914 0.247 0.000 2.667 167 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 167 V C 2.278 178.515 176.094 0.240 0.000 1.065 167 V CA 1.691 64.123 62.300 0.219 0.000 1.083 167 V CB -0.394 31.503 31.823 0.123 0.000 0.692 167 V HN 0.398 nan 8.190 nan 0.000 0.468 168 A N -0.328 122.613 122.820 0.202 0.000 1.877 168 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 168 A C 2.015 179.594 177.584 -0.007 0.000 1.186 168 A CA 1.711 53.836 52.037 0.146 0.000 0.620 168 A CB -0.682 18.341 19.000 0.037 0.000 0.822 168 A HN 0.468 nan 8.150 nan 0.000 0.443 169 F N -2.087 117.849 119.950 -0.022 0.000 2.234 169 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 169 F C 2.142 177.638 175.800 -0.508 0.000 1.087 169 F CA 1.443 59.227 58.000 -0.360 0.000 1.340 169 F CB -0.487 38.322 39.000 -0.318 0.000 1.031 169 F HN 0.425 nan 8.300 nan 0.000 0.500 170 Y N 1.065 121.282 120.300 -0.139 0.000 2.114 170 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 170 Y C 2.541 178.414 175.900 -0.045 0.000 1.143 170 Y CA 1.703 59.785 58.100 -0.030 0.000 1.135 170 Y CB -0.432 38.136 38.460 0.180 0.000 0.980 170 Y HN -0.161 nan 8.280 nan 0.000 0.499 171 R N -0.252 120.282 120.500 0.056 0.000 2.105 171 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 171 R C 2.241 178.417 176.300 -0.207 0.000 1.135 171 R CA 1.636 57.691 56.100 -0.074 0.000 0.967 171 R CB -0.642 29.629 30.300 -0.049 0.000 0.861 171 R HN 0.433 nan 8.270 nan 0.000 0.442 172 L N -0.245 120.794 121.223 -0.306 0.000 1.994 172 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 172 L C 1.768 178.435 176.870 -0.338 0.000 1.071 172 L CA 1.712 56.331 54.840 -0.369 0.000 0.745 172 L CB -0.254 41.473 42.059 -0.553 0.000 0.892 172 L HN 0.080 nan 8.230 nan 0.000 0.431 173 F N -1.391 118.461 119.950 -0.165 0.000 2.186 173 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 173 F C 2.371 178.059 175.800 -0.186 0.000 1.090 173 F CA 1.118 59.002 58.000 -0.193 0.000 1.307 173 F CB -0.428 38.433 39.000 -0.233 0.000 1.019 173 F HN 0.193 nan 8.300 nan 0.000 0.489 174 H N -1.396 117.599 119.070 -0.125 0.000 2.389 174 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 174 H C 2.186 177.468 175.328 -0.078 0.000 1.081 174 H CA 1.452 57.428 56.048 -0.120 0.000 1.345 174 H CB -0.544 29.051 29.762 -0.280 0.000 1.393 174 H HN 0.238 nan 8.280 nan 0.000 0.520 175 c N -0.430 118.180 118.600 0.018 0.000 2.457 175 c HA -0.020 4.550 4.570 -0.000 0.000 0.278 175 c C 2.707 176.688 174.090 -0.181 0.000 1.309 175 c CA 0.192 56.544 56.329 0.040 0.000 1.735 175 c CB -0.845 41.794 42.510 0.215 0.000 1.992 175 c HN 0.456 nan 8.230 nan 0.000 0.493 176 L N 0.226 121.180 121.223 -0.449 0.000 2.083 176 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 176 L C 2.529 179.176 176.870 -0.371 0.000 1.083 176 L CA 1.873 56.231 54.840 -0.803 0.000 0.752 176 L CB -0.995 40.713 42.059 -0.585 0.000 0.899 176 L HN 0.513 nan 8.230 nan 0.000 0.433 177 H N -0.828 118.069 119.070 -0.289 0.000 2.333 177 H HA -0.168 4.387 4.556 -0.000 0.000 0.302 177 H C 2.456 177.677 175.328 -0.177 0.000 1.075 177 H CA 1.339 57.255 56.048 -0.221 0.000 1.348 177 H CB 0.263 29.891 29.762 -0.223 0.000 1.393 177 H HN 0.273 nan 8.280 nan 0.000 0.509 178 R N 0.521 120.914 120.500 -0.177 0.000 2.091 178 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 178 R C 1.406 177.610 176.300 -0.159 0.000 1.136 178 R CA 2.189 58.176 56.100 -0.189 0.000 0.959 178 R CB -0.093 30.157 30.300 -0.083 0.000 0.856 178 R HN 0.325 nan 8.270 nan 0.000 0.437 179 D N -0.165 120.155 120.400 -0.133 0.000 2.224 179 D HA -0.037 4.602 4.640 -0.000 0.000 0.205 179 D C 1.896 178.114 176.300 -0.137 0.000 0.965 179 D CA 1.007 54.955 54.000 -0.088 0.000 0.852 179 D CB -0.019 40.813 40.800 0.054 0.000 0.947 179 D HN 0.161 nan 8.370 nan 0.000 0.494 180 S N -0.268 115.320 115.700 -0.186 0.000 2.368 180 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 180 S C 2.015 176.572 174.600 -0.072 0.000 1.030 180 S CA 1.155 59.278 58.200 -0.128 0.000 0.999 180 S CB -0.221 62.908 63.200 -0.119 0.000 0.844 180 S HN 0.223 nan 8.310 nan 0.000 0.459 181 S N 1.112 116.738 115.700 -0.123 0.000 2.368 181 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 181 S C 1.790 176.277 174.600 -0.187 0.000 1.030 181 S CA 1.199 59.328 58.200 -0.119 0.000 0.999 181 S CB -0.187 62.877 63.200 -0.227 0.000 0.844 181 S HN 0.442 nan 8.310 nan 0.000 0.459 182 K N 0.329 120.570 120.400 -0.264 0.000 2.097 182 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 182 K C 2.048 178.303 176.600 -0.576 0.000 1.050 182 K CA 1.402 57.367 56.287 -0.537 0.000 0.938 182 K CB -0.300 31.928 32.500 -0.453 0.000 0.718 182 K HN 0.420 nan 8.250 nan 0.000 0.442 183 I N 0.269 120.716 120.570 -0.205 0.000 2.226 183 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 183 I C 2.403 178.551 176.117 0.051 0.000 1.100 183 I CA 1.123 62.405 61.300 -0.031 0.000 1.374 183 I CB -0.194 37.822 38.000 0.028 0.000 1.057 183 I HN 0.160 nan 8.210 nan 0.000 0.413 184 Y N 1.584 121.815 120.300 -0.115 0.000 2.220 184 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 184 Y C 2.655 178.511 175.900 -0.073 0.000 1.129 184 Y CA 1.623 59.684 58.100 -0.065 0.000 1.161 184 Y CB -0.898 37.523 38.460 -0.066 0.000 0.997 184 Y HN 0.064 nan 8.280 nan 0.000 0.522 185 T N 0.222 114.614 114.554 -0.271 0.000 2.708 185 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 185 T C 1.816 176.464 174.700 -0.087 0.000 1.037 185 T CA 1.982 63.902 62.100 -0.299 0.000 1.146 185 T CB -0.777 67.903 68.868 -0.314 0.000 0.865 185 T HN 0.494 nan 8.240 nan 0.000 0.435 186 Y N 0.907 121.170 120.300 -0.063 0.000 2.224 186 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 186 Y C 2.377 178.249 175.900 -0.048 0.000 1.146 186 Y CA 0.260 58.324 58.100 -0.059 0.000 1.182 186 Y CB -0.359 38.078 38.460 -0.037 0.000 0.983 186 Y HN 0.118 nan 8.280 nan 0.000 0.524 187 L N -0.328 120.992 121.223 0.161 0.000 2.093 187 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 187 L C 2.497 179.424 176.870 0.096 0.000 1.085 187 L CA 1.161 56.110 54.840 0.182 0.000 0.755 187 L CB -0.380 41.831 42.059 0.254 0.000 0.904 187 L HN 0.154 nan 8.230 nan 0.000 0.435 188 R N -0.108 120.398 120.500 0.010 0.000 2.075 188 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 188 R C 2.281 178.516 176.300 -0.107 0.000 1.126 188 R CA 1.282 57.340 56.100 -0.070 0.000 0.963 188 R CB -0.328 29.866 30.300 -0.178 0.000 0.858 188 R HN 0.300 nan 8.270 nan 0.000 0.435 189 I N 0.813 121.335 120.570 -0.081 0.000 2.127 189 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 189 I C 2.217 178.237 176.117 -0.160 0.000 1.075 189 I CA 1.415 62.659 61.300 -0.094 0.000 1.334 189 I CB -0.241 37.734 38.000 -0.042 0.000 1.040 189 I HN 0.145 nan 8.210 nan 0.000 0.405 190 L N 0.489 121.602 121.223 -0.184 0.000 2.046 190 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 190 L C 2.641 179.159 176.870 -0.586 0.000 1.077 190 L CA 1.473 56.136 54.840 -0.294 0.000 0.747 190 L CB -0.535 41.389 42.059 -0.225 0.000 0.896 190 L HN 0.232 nan 8.230 nan 0.000 0.432 191 K N -0.317 119.673 120.400 -0.682 0.000 2.026 191 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 191 K C 2.227 178.542 176.600 -0.476 0.000 1.048 191 K CA 1.938 57.670 56.287 -0.925 0.000 0.929 191 K CB -0.207 32.024 32.500 -0.448 0.000 0.713 191 K HN 0.347 nan 8.250 nan 0.000 0.439 192 c N 0.652 119.084 118.600 -0.280 0.000 2.422 192 c HA -0.028 4.542 4.570 -0.000 0.000 0.279 192 c C 2.795 176.784 174.090 -0.168 0.000 1.305 192 c CA 0.714 56.934 56.329 -0.181 0.000 1.757 192 c CB -0.942 41.492 42.510 -0.126 0.000 1.962 192 c HN 0.551 nan 8.230 nan 0.000 0.499 193 R N 0.494 120.880 120.500 -0.189 0.000 2.080 193 R HA 0.056 4.396 4.340 -0.000 0.000 0.222 193 R C 1.850 178.074 176.300 -0.126 0.000 1.107 193 R CA 1.095 57.113 56.100 -0.137 0.000 0.980 193 R CB -0.124 30.104 30.300 -0.120 0.000 0.879 193 R HN 0.471 nan 8.270 nan 0.000 0.439 194 L N 0.080 121.191 121.223 -0.186 0.000 2.509 194 L HA 0.098 4.438 4.340 -0.000 0.000 0.222 194 L C 1.463 178.280 176.870 -0.087 0.000 1.123 194 L CA 0.793 55.574 54.840 -0.099 0.000 0.856 194 L CB 0.194 42.249 42.059 -0.007 0.000 0.985 194 L HN 0.404 nan 8.230 nan 0.000 0.456 195 T N -5.132 109.325 114.554 -0.161 0.000 1.930 195 T HA 0.275 4.625 4.350 -0.000 0.000 0.170 195 T C -0.038 174.611 174.700 -0.085 0.000 0.695 195 T CA -0.357 61.691 62.100 -0.086 0.000 1.111 195 T CB 1.020 69.863 68.868 -0.041 0.000 2.969 195 T HN -0.100 nan 8.240 nan 0.000 0.407 196 S N 0.011 115.666 115.700 -0.076 0.000 2.519 196 S HA 0.688 5.158 4.470 -0.000 0.000 0.309 196 S C -0.294 174.268 174.600 -0.062 0.000 1.100 196 S CA -0.751 57.416 58.200 -0.056 0.000 1.059 196 S CB 1.214 64.399 63.200 -0.025 0.000 1.008 196 S HN 0.856 nan 8.310 nan 0.000 0.478 197 c N 0.000 118.563 118.600 -0.061 0.000 2.653 197 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 197 c CA 0.000 56.296 56.329 -0.055 0.000 1.963 197 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 197 c HN 0.000 nan 8.230 nan 0.000 0.568