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 1q8m_1_C DATA FIRST_RESID 16 DATA SEQUENCE MELRAATKLT EEKYELKEGQ TLDVKcDYTL EKFASSQKAW QIIRDGEMPK DATA SEQUENCE TLACTERPSK NSHPVQVGRI ILEDYHDHGL LRVRMVNLQV EDSGLYQcVI DATA SEQUENCE YQPPKEPHML FDRIRLVVTL E 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.294 176.300 -0.009 0.000 1.140 16 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 16 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 17 E N 5.255 125.449 120.200 -0.010 0.000 2.218 17 E HA 0.669 5.019 4.350 0.000 0.000 0.263 17 E C -1.465 175.129 176.600 -0.011 0.000 0.879 17 E CA -0.624 55.770 56.400 -0.010 0.000 0.762 17 E CB 2.059 31.754 29.700 -0.008 0.000 1.166 17 E HN 0.753 nan 8.360 nan 0.000 0.415 18 L N 2.551 123.767 121.223 -0.012 0.000 2.346 18 L HA 0.615 4.955 4.340 0.000 0.000 0.276 18 L C -0.047 176.815 176.870 -0.012 0.000 1.006 18 L CA -0.832 54.000 54.840 -0.014 0.000 0.817 18 L CB 2.071 44.120 42.059 -0.016 0.000 1.272 18 L HN 0.255 nan 8.230 nan 0.000 0.421 19 R N 1.549 122.042 120.500 -0.012 0.000 2.740 19 R HA 0.684 5.024 4.340 0.000 0.000 0.282 19 R C -0.518 175.775 176.300 -0.011 0.000 0.969 19 R CA -0.526 55.567 56.100 -0.011 0.000 0.918 19 R CB 1.985 32.280 30.300 -0.009 0.000 1.175 19 R HN 0.739 nan 8.270 nan 0.000 0.464 20 A N 3.198 126.012 122.820 -0.010 0.000 3.037 20 A HA 0.352 4.673 4.320 0.000 0.000 0.272 20 A C 0.868 178.447 177.584 -0.008 0.000 1.723 20 A CA 0.265 52.296 52.037 -0.010 0.000 1.413 20 A CB -0.337 18.658 19.000 -0.009 0.000 1.112 20 A HN 0.884 nan 8.150 nan 0.000 0.606 21 A N 1.015 123.829 122.820 -0.009 0.000 1.898 21 A HA 0.123 4.443 4.320 0.000 0.000 0.214 21 A C 1.693 179.273 177.584 -0.006 0.000 1.183 21 A CA 1.645 53.677 52.037 -0.007 0.000 0.622 21 A CB -0.531 18.464 19.000 -0.008 0.000 0.824 21 A HN 0.825 nan 8.150 nan 0.000 0.444 22 T N 0.257 114.806 114.554 -0.008 0.000 2.889 22 T HA 0.482 4.832 4.350 0.000 0.000 0.291 22 T C -0.343 174.354 174.700 -0.004 0.000 0.995 22 T CA -0.387 61.709 62.100 -0.006 0.000 1.092 22 T CB 0.634 69.497 68.868 -0.009 0.000 0.954 22 T HN 0.539 nan 8.240 nan 0.000 0.506 23 K N 3.465 123.865 120.400 -0.001 0.000 2.316 23 K HA 0.687 5.007 4.320 0.000 0.000 0.251 23 K C -1.267 175.337 176.600 0.006 0.000 0.934 23 K CA -1.089 55.199 56.287 0.002 0.000 0.802 23 K CB 1.820 34.322 32.500 0.004 0.000 1.171 23 K HN 0.534 nan 8.250 nan 0.000 0.426 24 L N 3.415 124.642 121.223 0.007 0.000 2.319 24 L HA 0.352 4.692 4.340 0.000 0.000 0.281 24 L C -0.337 176.544 176.870 0.018 0.000 1.005 24 L CA -0.612 54.236 54.840 0.014 0.000 0.828 24 L CB 2.128 44.194 42.059 0.011 0.000 1.227 24 L HN 1.045 nan 8.230 nan 0.000 0.415 25 T N -0.489 114.081 114.554 0.026 0.000 2.899 25 T HA 0.562 4.912 4.350 0.000 0.000 0.284 25 T C 0.087 174.809 174.700 0.038 0.000 1.004 25 T CA -0.343 61.775 62.100 0.030 0.000 1.043 25 T CB 1.681 70.568 68.868 0.032 0.000 1.013 25 T HN 0.634 nan 8.240 nan 0.000 0.518 26 E N 1.102 121.325 120.200 0.039 0.000 3.037 26 E HA 0.309 4.659 4.350 0.000 0.000 0.220 26 E C -0.315 176.322 176.600 0.062 0.000 1.142 26 E CA -0.788 55.641 56.400 0.049 0.000 0.888 26 E CB -0.360 nan 29.700 nan 0.000 1.329 26 E HN 0.840 nan 8.360 nan 0.000 0.409 27 E N 1.402 121.643 120.200 0.067 0.000 2.652 27 E HA -0.030 4.320 4.350 0.000 0.000 0.255 27 E C 0.168 176.835 176.600 0.112 0.000 0.952 27 E CA 0.408 56.854 56.400 0.077 0.000 0.947 27 E CB 0.726 30.465 29.700 0.064 0.000 0.912 27 E HN 0.502 nan 8.360 nan 0.000 0.489 28 K N 3.231 123.701 120.400 0.116 0.000 2.298 28 K HA 0.086 4.406 4.320 0.000 0.000 0.280 28 K C -1.350 175.389 176.600 0.232 0.000 1.032 28 K CA -0.279 56.093 56.287 0.141 0.000 0.958 28 K CB 0.466 33.022 32.500 0.095 0.000 0.978 28 K HN 0.445 nan 8.250 nan 0.000 0.472 29 Y N 2.646 122.979 120.300 0.054 0.000 2.331 29 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 29 Y C -1.191 174.735 175.900 0.042 0.000 1.020 29 Y CA -0.853 57.274 58.100 0.046 0.000 1.136 29 Y CB 1.547 40.039 38.460 0.054 0.000 1.157 29 Y HN 0.654 nan 8.280 nan 0.000 0.444 30 E N 6.220 126.248 120.200 -0.288 0.000 2.191 30 E HA 0.663 5.013 4.350 0.000 0.000 0.278 30 E C -1.364 175.020 176.600 -0.360 0.000 0.972 30 E CA -0.730 55.530 56.400 -0.233 0.000 0.804 30 E CB 1.941 31.561 29.700 -0.133 0.000 1.110 30 E HN 0.582 nan 8.360 nan 0.000 0.394 31 L N 2.727 123.828 121.223 -0.204 0.000 2.472 31 L HA 0.372 4.712 4.340 0.000 0.000 0.260 31 L C -0.566 176.256 176.870 -0.081 0.000 0.963 31 L CA -1.224 53.516 54.840 -0.167 0.000 0.829 31 L CB 1.890 43.865 42.059 -0.141 0.000 1.348 31 L HN 0.258 nan 8.230 nan 0.000 0.408 32 K N 1.631 121.991 120.400 -0.066 0.000 2.295 32 K HA 0.163 4.483 4.320 0.000 0.000 0.270 32 K C -0.136 176.450 176.600 -0.023 0.000 1.011 32 K CA -0.319 55.945 56.287 -0.038 0.000 0.953 32 K CB 0.968 33.447 32.500 -0.034 0.000 0.956 32 K HN 0.548 nan 8.250 nan 0.000 0.477 33 E N -0.173 120.020 120.200 -0.011 0.000 2.437 33 E HA 0.042 4.392 4.350 0.000 0.000 0.263 33 E C 0.771 177.368 176.600 -0.004 0.000 1.030 33 E CA 1.164 57.563 56.400 -0.002 0.000 0.934 33 E CB 0.107 29.809 29.700 0.003 0.000 0.943 33 E HN 0.715 nan 8.360 nan 0.000 0.444 34 G N 2.600 111.399 108.800 -0.000 0.000 2.234 34 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 34 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 34 G C 0.394 175.290 174.900 -0.007 0.000 0.987 34 G CA 0.595 45.694 45.100 -0.003 0.000 0.625 34 G HN 0.590 nan 8.290 nan 0.000 0.532 35 Q N 0.034 119.827 119.800 -0.011 0.000 2.308 35 Q HA 0.649 4.989 4.340 0.000 0.000 0.207 35 Q C -0.133 175.860 176.000 -0.011 0.000 1.035 35 Q CA 0.295 56.089 55.803 -0.016 0.000 1.008 35 Q CB 0.708 29.429 28.738 -0.028 0.000 1.168 35 Q HN 0.203 nan 8.270 nan 0.000 0.565 36 T N 1.629 116.177 114.554 -0.010 0.000 2.792 36 T HA 0.318 4.668 4.350 0.000 0.000 0.280 36 T C -1.004 173.699 174.700 0.005 0.000 0.990 36 T CA -0.591 61.502 62.100 -0.011 0.000 0.960 36 T CB 0.607 69.463 68.868 -0.020 0.000 0.939 36 T HN 0.391 nan 8.240 nan 0.000 0.439 37 L N 3.755 124.978 121.223 -0.000 0.000 2.313 37 L HA 0.409 4.749 4.340 0.000 0.000 0.282 37 L C -0.652 176.185 176.870 -0.054 0.000 1.092 37 L CA -0.009 54.849 54.840 0.031 0.000 0.831 37 L CB 0.675 42.740 42.059 0.010 0.000 1.159 37 L HN 0.655 nan 8.230 nan 0.000 0.442 38 D N 4.245 124.628 120.400 -0.028 0.000 2.462 38 D HA 0.407 5.047 4.640 0.000 0.000 0.245 38 D C -1.111 175.083 176.300 -0.176 0.000 1.122 38 D CA -0.165 53.767 54.000 -0.113 0.000 0.864 38 D CB 1.631 42.388 40.800 -0.072 0.000 1.098 38 D HN 0.202 nan 8.370 nan 0.000 0.541 39 V N 4.432 124.187 119.914 -0.264 0.000 2.540 39 V HA 0.470 4.590 4.120 0.000 0.000 0.302 39 V C -0.192 175.744 176.094 -0.263 0.000 1.035 39 V CA -0.815 61.315 62.300 -0.284 0.000 0.873 39 V CB 1.997 33.619 31.823 -0.334 0.000 0.992 39 V HN 0.378 nan 8.190 nan 0.000 0.428 40 K N 3.330 123.598 120.400 -0.220 0.000 2.483 40 K HA 0.502 4.822 4.320 0.000 0.000 0.256 40 K C -1.311 175.164 176.600 -0.208 0.000 0.961 40 K CA -0.419 55.747 56.287 -0.202 0.000 0.873 40 K CB 1.662 34.044 32.500 -0.197 0.000 1.107 40 K HN 0.613 nan 8.250 nan 0.000 0.432 41 c N 2.521 120.961 118.600 -0.267 0.000 2.225 41 c HA 0.157 4.727 4.570 0.000 0.000 0.328 41 c C 0.224 174.151 174.090 -0.271 0.000 1.187 41 c CA -0.763 55.269 56.329 -0.495 0.000 1.665 41 c CB -0.677 41.271 42.510 -0.936 0.000 2.253 41 c HN 0.683 nan 8.230 nan 0.000 0.497 42 D N 1.981 122.359 120.400 -0.036 0.000 2.352 42 D HA 0.140 4.781 4.640 0.000 0.000 0.245 42 D C 0.554 177.085 176.300 0.385 0.000 1.224 42 D CA -0.199 53.850 54.000 0.081 0.000 0.879 42 D CB 0.380 41.210 40.800 0.051 0.000 1.057 42 D HN 0.716 nan 8.370 nan 0.000 0.491 43 Y N 1.861 122.373 120.300 0.354 0.000 2.497 43 Y HA 0.106 4.656 4.550 0.000 0.000 0.265 43 Y C 2.037 178.097 175.900 0.266 0.000 1.111 43 Y CA 0.350 58.645 58.100 0.324 0.000 1.288 43 Y CB -0.324 38.305 38.460 0.282 0.000 1.082 43 Y HN 0.370 nan 8.280 nan 0.000 0.536 44 T N 0.772 115.333 114.554 0.012 0.000 11.258 44 T HA -0.363 3.987 4.350 0.000 0.000 0.419 44 T C 0.394 175.227 174.700 0.221 0.000 1.443 44 T CA 1.891 64.023 62.100 0.053 0.000 2.416 44 T CB -1.845 67.070 68.868 0.078 0.000 2.903 44 T HN 0.434 nan 8.240 nan 0.000 1.005 45 L N 2.467 123.923 121.223 0.389 0.000 2.513 45 L HA 0.141 4.481 4.340 0.000 0.000 0.272 45 L C 1.860 178.896 176.870 0.277 0.000 1.187 45 L CA 0.697 55.701 54.840 0.272 0.000 0.895 45 L CB 0.435 42.608 42.059 0.189 0.000 1.147 45 L HN 0.474 nan 8.230 nan 0.000 0.483 46 E N 3.790 124.064 120.200 0.124 0.000 2.265 46 E HA -0.217 4.133 4.350 0.000 0.000 0.196 46 E C 1.729 178.326 176.600 -0.005 0.000 0.996 46 E CA 1.303 57.761 56.400 0.097 0.000 0.832 46 E CB 0.248 29.977 29.700 0.049 0.000 0.756 46 E HN 0.692 nan 8.360 nan 0.000 0.491 47 K N -0.667 119.642 120.400 -0.153 0.000 2.442 47 K HA -0.108 4.212 4.320 0.000 0.000 0.198 47 K C 1.205 177.607 176.600 -0.331 0.000 1.042 47 K CA 0.987 57.105 56.287 -0.283 0.000 0.958 47 K CB -0.123 32.127 32.500 -0.417 0.000 0.766 47 K HN 0.051 nan 8.250 nan 0.000 0.474 48 F N 1.147 121.054 119.950 -0.072 0.000 2.714 48 F HA 0.344 4.871 4.527 0.000 0.000 0.294 48 F C 2.496 178.054 175.800 -0.404 0.000 1.120 48 F CA -0.202 57.649 58.000 -0.247 0.000 1.398 48 F CB -0.300 38.475 39.000 -0.375 0.000 1.120 48 F HN 0.062 nan 8.300 nan 0.000 0.589 49 A N 0.591 123.333 122.820 -0.129 0.000 1.909 49 A HA -0.341 3.980 4.320 0.000 0.000 0.221 49 A C 2.408 179.709 177.584 -0.471 0.000 1.223 49 A CA 2.980 54.788 52.037 -0.381 0.000 0.658 49 A CB -1.371 17.439 19.000 -0.316 0.000 0.831 49 A HN 0.405 nan 8.150 nan 0.000 0.462 50 S N -0.093 115.499 115.700 -0.180 0.000 2.496 50 S HA 0.082 4.552 4.470 0.000 0.000 0.224 50 S C 1.051 175.630 174.600 -0.036 0.000 0.996 50 S CA 0.610 58.790 58.200 -0.034 0.000 0.927 50 S CB -0.919 62.287 63.200 0.010 0.000 0.774 50 S HN 0.903 nan 8.310 nan 0.000 0.524 51 S N 1.142 116.811 115.700 -0.052 0.000 2.579 51 S HA 0.192 4.662 4.470 0.000 0.000 0.275 51 S C -0.151 174.409 174.600 -0.067 0.000 1.345 51 S CA -0.734 57.451 58.200 -0.025 0.000 1.031 51 S CB 0.288 63.515 63.200 0.045 0.000 0.892 51 S HN 0.594 nan 8.310 nan 0.000 0.529 52 Q N 1.145 120.875 119.800 -0.116 0.000 2.311 52 Q HA 0.206 4.546 4.340 0.000 0.000 0.272 52 Q C -0.753 175.118 176.000 -0.215 0.000 1.012 52 Q CA 0.330 55.965 55.803 -0.281 0.000 0.891 52 Q CB 0.363 28.735 28.738 -0.611 0.000 1.201 52 Q HN 0.610 nan 8.270 nan 0.000 0.391 53 K N 1.571 121.893 120.400 -0.131 0.000 2.385 53 K HA 0.853 5.173 4.320 0.000 0.000 0.248 53 K C -1.492 175.166 176.600 0.096 0.000 0.955 53 K CA -0.852 55.465 56.287 0.050 0.000 0.816 53 K CB 2.144 34.679 32.500 0.059 0.000 1.250 53 K HN 0.640 nan 8.250 nan 0.000 0.434 54 A N 1.291 124.252 122.820 0.235 0.000 2.594 54 A HA 0.532 4.852 4.320 0.000 0.000 0.291 54 A C -2.208 175.576 177.584 0.334 0.000 1.105 54 A CA -0.735 51.461 52.037 0.264 0.000 0.694 54 A CB 1.312 20.507 19.000 0.326 0.000 1.291 54 A HN 0.809 nan 8.150 nan 0.000 0.410 55 W N 1.992 123.348 121.300 0.094 0.000 2.417 55 W HA 0.561 5.221 4.660 0.000 0.000 0.315 55 W C -1.274 175.324 176.519 0.132 0.000 1.045 55 W CA -0.235 57.166 57.345 0.094 0.000 1.221 55 W CB 1.322 30.821 29.460 0.064 0.000 1.309 55 W HN 0.828 nan 8.180 nan 0.000 0.453 56 Q N 4.813 124.457 119.800 -0.261 0.000 2.433 56 Q HA 0.538 4.878 4.340 0.000 0.000 0.279 56 Q C -1.056 174.687 176.000 -0.429 0.000 1.105 56 Q CA -1.041 54.612 55.803 -0.250 0.000 0.815 56 Q CB 3.752 32.412 28.738 -0.130 0.000 1.403 56 Q HN 0.609 nan 8.270 nan 0.000 0.435 57 I N 1.521 121.880 120.570 -0.351 0.000 2.441 57 I HA 0.352 4.522 4.170 0.000 0.000 0.295 57 I C -1.146 174.749 176.117 -0.369 0.000 0.994 57 I CA -1.015 59.933 61.300 -0.586 0.000 1.144 57 I CB 0.838 38.485 38.000 -0.588 0.000 1.314 57 I HN 0.511 nan 8.210 nan 0.000 0.445 58 I N 7.327 127.677 120.570 -0.367 0.000 2.325 58 I HA 0.363 4.533 4.170 0.000 0.000 0.291 58 I C 0.329 176.337 176.117 -0.181 0.000 1.019 58 I CA -0.248 60.919 61.300 -0.221 0.000 1.302 58 I CB 0.996 38.891 38.000 -0.174 0.000 1.401 58 I HN 0.640 nan 8.210 nan 0.000 0.485 59 R N 2.717 123.139 120.500 -0.131 0.000 2.691 59 R HA 0.306 4.646 4.340 0.000 0.000 0.259 59 R C -0.310 175.945 176.300 -0.075 0.000 1.048 59 R CA -0.685 55.356 56.100 -0.100 0.000 1.086 59 R CB 0.513 30.765 30.300 -0.081 0.000 1.166 59 R HN 0.441 nan 8.270 nan 0.000 0.526 60 D N -0.094 120.271 120.400 -0.059 0.000 2.472 60 D HA 0.162 4.802 4.640 0.000 0.000 0.237 60 D C 0.686 176.962 176.300 -0.041 0.000 1.141 60 D CA 1.968 55.940 54.000 -0.046 0.000 0.875 60 D CB 0.716 41.494 40.800 -0.036 0.000 1.192 60 D HN 0.651 nan 8.370 nan 0.000 0.450 61 G N 2.648 111.426 108.800 -0.036 0.000 2.132 61 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 61 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 61 G C 0.094 174.973 174.900 -0.035 0.000 1.000 61 G CA 0.275 45.356 45.100 -0.031 0.000 0.693 61 G HN 0.607 nan 8.290 nan 0.000 0.515 62 E N -1.596 118.580 120.200 -0.041 0.000 2.320 62 E HA -0.214 4.136 4.350 0.000 0.000 0.234 62 E C 0.610 177.180 176.600 -0.050 0.000 1.183 62 E CA 1.618 57.991 56.400 -0.045 0.000 0.713 62 E CB -1.784 27.896 29.700 -0.034 0.000 1.226 62 E HN 0.808 nan 8.360 nan 0.000 0.382 63 M N 1.128 120.694 119.600 -0.057 0.000 2.036 63 M HA 0.280 4.761 4.480 0.000 0.000 0.337 63 M C -2.175 174.081 176.300 -0.074 0.000 1.012 63 M CA -1.575 53.691 55.300 -0.057 0.000 0.962 63 M CB 1.789 34.361 32.600 -0.047 0.000 1.423 63 M HN -0.208 nan 8.290 nan 0.000 0.405 64 P HA 0.263 nan 4.420 nan 0.000 0.277 64 P C -1.270 175.986 177.300 -0.072 0.000 1.240 64 P CA -0.462 62.582 63.100 -0.093 0.000 0.798 64 P CB 1.354 33.000 31.700 -0.090 0.000 0.979 65 K N 1.278 121.629 120.400 -0.081 0.000 2.507 65 K HA 0.286 4.606 4.320 0.000 0.000 0.253 65 K C -0.194 176.390 176.600 -0.027 0.000 0.969 65 K CA -0.442 55.818 56.287 -0.046 0.000 0.908 65 K CB 0.518 32.987 32.500 -0.053 0.000 1.127 65 K HN 0.470 nan 8.250 nan 0.000 0.437 66 T N 1.933 116.497 114.554 0.015 0.000 2.834 66 T HA 0.155 4.506 4.350 0.000 0.000 0.298 66 T C 1.093 175.845 174.700 0.086 0.000 0.966 66 T CA -0.418 61.719 62.100 0.061 0.000 1.141 66 T CB 0.439 69.371 68.868 0.107 0.000 0.905 66 T HN 0.566 nan 8.240 nan 0.000 0.535 67 L N 2.118 123.419 121.223 0.130 0.000 2.408 67 L HA 0.500 4.840 4.340 0.000 0.000 0.215 67 L C 1.244 178.227 176.870 0.189 0.000 1.081 67 L CA 0.046 54.991 54.840 0.174 0.000 0.840 67 L CB -0.169 42.047 42.059 0.261 0.000 1.002 67 L HN 0.936 nan 8.230 nan 0.000 0.468 68 A N -0.224 122.726 122.820 0.215 0.000 2.565 68 A HA 0.565 4.885 4.320 0.000 0.000 0.298 68 A C -1.015 176.668 177.584 0.165 0.000 1.062 68 A CA -0.825 51.313 52.037 0.169 0.000 0.723 68 A CB 0.681 19.779 19.000 0.163 0.000 1.282 68 A HN 0.183 nan 8.150 nan 0.000 0.400 69 C N 0.312 119.672 119.300 0.099 0.000 2.994 69 C HA 0.976 5.436 4.460 0.000 0.000 0.304 69 C C 0.642 175.637 174.990 0.008 0.000 1.273 69 C CA -0.045 59.009 59.018 0.059 0.000 1.537 69 C CB 0.908 28.663 27.740 0.025 0.000 2.001 69 C HN 1.522 nan 8.230 nan 0.000 0.471 70 T N -0.830 113.707 114.554 -0.028 0.000 2.788 70 T HA 0.484 4.834 4.350 0.000 0.000 0.280 70 T C -0.055 174.597 174.700 -0.079 0.000 0.984 70 T CA -0.182 61.898 62.100 -0.034 0.000 0.972 70 T CB 0.415 69.268 68.868 -0.026 0.000 1.039 70 T HN 0.864 nan 8.240 nan 0.000 0.530 71 E N 0.040 120.198 120.200 -0.069 0.000 2.620 71 E HA 0.351 4.701 4.350 0.000 0.000 0.255 71 E C -0.021 176.512 176.600 -0.111 0.000 1.346 71 E CA -0.792 55.558 56.400 -0.083 0.000 1.013 71 E CB 0.537 30.192 29.700 -0.074 0.000 1.131 71 E HN 0.515 nan 8.360 nan 0.000 0.608 72 R N 1.795 122.236 120.500 -0.100 0.000 2.473 72 R HA 0.263 4.603 4.340 0.000 0.000 0.303 72 R C -2.308 173.954 176.300 -0.063 0.000 1.002 72 R CA -1.502 54.539 56.100 -0.097 0.000 0.884 72 R CB 0.765 30.997 30.300 -0.113 0.000 1.173 72 R HN 0.446 nan 8.270 nan 0.000 0.464 73 P HA 0.057 nan 4.420 nan 0.000 0.282 73 P C -0.814 176.457 177.300 -0.049 0.000 1.286 73 P CA -0.457 62.617 63.100 -0.043 0.000 0.777 73 P CB 0.795 32.483 31.700 -0.019 0.000 1.184 74 S N -0.845 114.853 115.700 -0.003 0.000 2.448 74 S HA 0.314 4.784 4.470 0.000 0.000 0.320 74 S C -0.067 174.608 174.600 0.125 0.000 1.071 74 S CA -0.863 57.358 58.200 0.035 0.000 1.113 74 S CB -0.278 62.966 63.200 0.073 0.000 0.972 74 S HN 0.408 nan 8.310 nan 0.000 0.465 75 K N 3.487 123.822 120.400 -0.108 0.000 2.110 75 K HA 0.414 4.734 4.320 0.000 0.000 0.263 75 K C 0.032 176.398 176.600 -0.390 0.000 0.975 75 K CA -1.025 55.109 56.287 -0.254 0.000 0.895 75 K CB 0.474 32.741 32.500 -0.389 0.000 1.060 75 K HN 0.438 nan 8.250 nan 0.000 0.448 76 N N 0.948 119.225 118.700 -0.704 0.000 2.344 76 N HA -0.123 4.617 4.740 0.000 0.000 0.236 76 N C -0.589 174.868 175.510 -0.088 0.000 1.279 76 N CA 1.159 53.867 53.050 -0.570 0.000 0.882 76 N CB 0.044 38.215 38.487 -0.527 0.000 1.110 76 N HN 0.792 nan 8.380 nan 0.000 0.436 77 S N 0.107 115.722 115.700 -0.141 0.000 3.559 77 S HA -0.244 4.226 4.470 0.000 0.000 0.369 77 S C -0.545 173.981 174.600 -0.123 0.000 0.987 77 S CA 0.740 58.858 58.200 -0.137 0.000 1.187 77 S CB -2.352 60.782 63.200 -0.109 0.000 0.914 77 S HN 0.726 nan 8.310 nan 0.000 0.480 78 H N 0.256 119.221 119.070 -0.175 0.000 2.348 78 H HA 0.453 5.009 4.556 0.000 0.000 0.232 78 H C -2.645 172.617 175.328 -0.109 0.000 1.419 78 H CA -1.563 54.414 56.048 -0.118 0.000 1.416 78 H CB 0.592 30.298 29.762 -0.094 0.000 1.510 78 H HN 0.252 nan 8.280 nan 0.000 0.507 79 P HA -0.031 nan 4.420 nan 0.000 0.264 79 P C -0.466 176.818 177.300 -0.027 0.000 1.193 79 P CA 0.041 63.101 63.100 -0.067 0.000 0.763 79 P CB 0.932 32.582 31.700 -0.084 0.000 0.810 80 V N 4.916 124.820 119.914 -0.017 0.000 2.398 80 V HA 0.259 4.379 4.120 0.000 0.000 0.286 80 V C 0.148 176.239 176.094 -0.005 0.000 1.026 80 V CA -0.345 61.955 62.300 0.000 0.000 0.868 80 V CB 1.218 33.049 31.823 0.015 0.000 0.982 80 V HN 0.472 nan 8.190 nan 0.000 0.443 81 Q N 3.102 122.902 119.800 -0.001 0.000 2.322 81 Q HA 0.725 5.065 4.340 0.000 0.000 0.265 81 Q C -1.083 174.926 176.000 0.014 0.000 0.985 81 Q CA -0.537 55.266 55.803 -0.000 0.000 0.849 81 Q CB 2.886 31.620 28.738 -0.007 0.000 1.274 81 Q HN 0.568 nan 8.270 nan 0.000 0.449 82 V N 2.343 122.271 119.914 0.023 0.000 2.559 82 V HA 0.660 4.780 4.120 0.000 0.000 0.289 82 V C 0.126 176.245 176.094 0.041 0.000 1.036 82 V CA 0.712 63.034 62.300 0.037 0.000 0.887 82 V CB 0.564 32.419 31.823 0.054 0.000 1.022 82 V HN 1.004 nan 8.190 nan 0.000 0.442 83 G N 7.433 116.253 108.800 0.033 0.000 2.550 83 G HA2 -0.291 3.669 3.960 0.000 0.000 0.277 83 G HA3 -0.291 3.669 3.960 0.000 0.000 0.277 83 G C 0.406 175.321 174.900 0.024 0.000 1.190 83 G CA 0.453 45.574 45.100 0.034 0.000 0.971 83 G HN 1.694 nan 8.290 nan 0.000 0.559 84 R N 0.084 120.601 120.500 0.028 0.000 2.568 84 R HA 0.463 4.803 4.340 0.000 0.000 0.288 84 R C 0.427 176.728 176.300 0.001 0.000 1.077 84 R CA -0.077 56.030 56.100 0.012 0.000 1.102 84 R CB -0.081 30.227 30.300 0.014 0.000 1.278 84 R HN 0.430 nan 8.270 nan 0.000 0.560 85 I N 2.027 122.603 120.570 0.010 0.000 2.339 85 I HA 0.351 4.521 4.170 0.000 0.000 0.290 85 I C -0.185 175.910 176.117 -0.036 0.000 0.994 85 I CA -0.895 60.396 61.300 -0.016 0.000 1.191 85 I CB 1.692 39.724 38.000 0.052 0.000 1.343 85 I HN 0.045 nan 8.210 nan 0.000 0.458 86 I N 7.631 128.151 120.570 -0.083 0.000 2.382 86 I HA 0.386 4.556 4.170 0.000 0.000 0.286 86 I C -0.737 175.316 176.117 -0.107 0.000 1.002 86 I CA -0.525 60.732 61.300 -0.072 0.000 1.135 86 I CB 1.890 39.853 38.000 -0.062 0.000 1.288 86 I HN 0.409 nan 8.210 nan 0.000 0.448 87 L N 7.061 128.240 121.223 -0.072 0.000 2.325 87 L HA 0.588 4.928 4.340 0.000 0.000 0.281 87 L C -0.778 176.068 176.870 -0.041 0.000 1.004 87 L CA -0.068 54.730 54.840 -0.071 0.000 0.823 87 L CB 1.680 43.720 42.059 -0.031 0.000 1.236 87 L HN 0.653 nan 8.230 nan 0.000 0.415 88 E N 3.229 123.409 120.200 -0.033 0.000 2.275 88 E HA 0.212 4.562 4.350 0.000 0.000 0.270 88 E C -1.770 174.810 176.600 -0.034 0.000 0.882 88 E CA -0.764 55.580 56.400 -0.094 0.000 0.758 88 E CB 1.659 31.212 29.700 -0.244 0.000 1.195 88 E HN 0.575 nan 8.360 nan 0.000 0.419 89 D N 3.548 123.948 120.400 -0.001 0.000 2.313 89 D HA 0.123 4.763 4.640 0.000 0.000 0.239 89 D C -1.382 175.027 176.300 0.183 0.000 1.142 89 D CA -0.097 54.023 54.000 0.201 0.000 0.847 89 D CB 0.313 41.281 40.800 0.279 0.000 1.082 89 D HN 0.386 nan 8.370 nan 0.000 0.480 90 Y N 3.801 124.272 120.300 0.285 0.000 2.804 90 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 90 Y C 1.190 177.292 175.900 0.337 0.000 1.092 90 Y CA -0.635 57.627 58.100 0.271 0.000 1.315 90 Y CB 0.512 39.114 38.460 0.237 0.000 1.188 90 Y HN 0.508 nan 8.280 nan 0.000 0.512 91 H N 0.331 119.546 119.070 0.241 0.000 2.353 91 H HA -0.220 4.336 4.556 0.000 0.000 0.298 91 H C 1.716 177.118 175.328 0.124 0.000 1.103 91 H CA 1.937 58.112 56.048 0.212 0.000 1.293 91 H CB -0.047 29.803 29.762 0.146 0.000 1.372 91 H HN 0.666 nan 8.280 nan 0.000 0.501 92 D N 0.015 120.536 120.400 0.203 0.000 2.123 92 D HA -0.184 4.456 4.640 0.000 0.000 0.196 92 D C 1.222 177.446 176.300 -0.127 0.000 0.992 92 D CA 1.503 55.493 54.000 -0.016 0.000 0.833 92 D CB -0.742 39.973 40.800 -0.141 0.000 0.954 92 D HN 0.531 nan 8.370 nan 0.000 0.455 93 H N -0.533 118.595 119.070 0.097 0.000 2.553 93 H HA 0.359 4.915 4.556 0.000 0.000 0.265 93 H C 1.238 176.507 175.328 -0.099 0.000 0.964 93 H CA 0.342 56.381 56.048 -0.014 0.000 1.156 93 H CB 0.582 30.294 29.762 -0.084 0.000 1.411 93 H HN 0.336 nan 8.280 nan 0.000 0.558 94 G N 1.463 110.249 108.800 -0.024 0.000 2.273 94 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 94 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 94 G C -0.030 174.255 174.900 -1.024 0.000 1.047 94 G CA 0.682 45.527 45.100 -0.425 0.000 0.869 94 G HN 0.396 nan 8.290 nan 0.000 0.502 95 L N -3.029 117.883 121.223 -0.520 0.000 2.409 95 L HA 0.884 5.224 4.340 0.000 0.000 0.255 95 L C -0.716 176.250 176.870 0.161 0.000 1.027 95 L CA -1.516 53.129 54.840 -0.326 0.000 0.834 95 L CB 1.884 43.836 42.059 -0.178 0.000 1.426 95 L HN 0.049 nan 8.230 nan 0.000 0.411 96 L N 2.243 123.578 121.223 0.187 0.000 2.282 96 L HA 0.540 4.880 4.340 0.000 0.000 0.288 96 L C -0.320 176.579 176.870 0.049 0.000 1.033 96 L CA -0.427 54.528 54.840 0.193 0.000 0.807 96 L CB 1.438 43.574 42.059 0.129 0.000 1.209 96 L HN 0.811 nan 8.230 nan 0.000 0.423 97 R N 4.053 124.621 120.500 0.113 0.000 2.343 97 R HA 0.619 4.960 4.340 0.000 0.000 0.320 97 R C -1.654 174.577 176.300 -0.116 0.000 0.956 97 R CA -0.520 55.585 56.100 0.009 0.000 0.836 97 R CB 1.691 32.104 30.300 0.188 0.000 1.151 97 R HN 0.452 nan 8.270 nan 0.000 0.450 98 V N 5.066 124.789 119.914 -0.318 0.000 2.555 98 V HA 0.596 4.716 4.120 0.000 0.000 0.302 98 V C -0.189 175.614 176.094 -0.485 0.000 1.038 98 V CA -0.912 61.058 62.300 -0.550 0.000 0.887 98 V CB 1.818 32.910 31.823 -1.218 0.000 0.991 98 V HN 0.712 nan 8.190 nan 0.000 0.434 99 R N 4.396 124.666 120.500 -0.384 0.000 2.628 99 R HA 0.650 4.990 4.340 0.000 0.000 0.288 99 R C -1.240 174.922 176.300 -0.231 0.000 0.980 99 R CA -0.645 55.301 56.100 -0.257 0.000 0.891 99 R CB 2.390 32.603 30.300 -0.145 0.000 1.188 99 R HN 0.657 nan 8.270 nan 0.000 0.450 100 M N 3.007 122.504 119.600 -0.172 0.000 1.999 100 M HA 0.251 4.731 4.480 0.000 0.000 0.299 100 M C -0.569 175.701 176.300 -0.050 0.000 0.900 100 M CA -0.764 54.477 55.300 -0.097 0.000 0.904 100 M CB 2.030 34.579 32.600 -0.086 0.000 1.477 100 M HN 0.127 nan 8.290 nan 0.000 0.403 101 V N 3.432 123.324 119.914 -0.036 0.000 2.614 101 V HA 0.128 4.248 4.120 0.000 0.000 0.291 101 V C 0.746 176.836 176.094 -0.006 0.000 1.049 101 V CA -0.035 62.252 62.300 -0.021 0.000 1.038 101 V CB 1.071 32.881 31.823 -0.021 0.000 0.980 101 V HN 1.015 nan 8.190 nan 0.000 0.481 102 N N 3.419 122.116 118.700 -0.005 0.000 2.671 102 N HA -0.198 4.542 4.740 0.000 0.000 0.261 102 N C -0.514 175.002 175.510 0.010 0.000 1.053 102 N CA 0.312 53.363 53.050 0.002 0.000 0.732 102 N CB -0.945 37.544 38.487 0.003 0.000 0.887 102 N HN 0.626 nan 8.380 nan 0.000 0.546 103 L N 0.536 121.765 121.223 0.010 0.000 2.514 103 L HA 0.010 4.350 4.340 0.000 0.000 0.280 103 L C 1.310 178.195 176.870 0.025 0.000 1.223 103 L CA 0.718 55.571 54.840 0.022 0.000 0.864 103 L CB 0.346 42.417 42.059 0.020 0.000 1.118 103 L HN 0.451 nan 8.230 nan 0.000 0.494 104 Q N 0.911 120.734 119.800 0.038 0.000 2.297 104 Q HA 0.263 4.603 4.340 0.000 0.000 0.269 104 Q C 0.747 176.773 176.000 0.044 0.000 1.051 104 Q CA -0.809 55.015 55.803 0.036 0.000 0.869 104 Q CB 2.279 31.041 28.738 0.040 0.000 1.346 104 Q HN 0.454 nan 8.270 nan 0.000 0.457 105 V N 1.110 121.046 119.914 0.036 0.000 2.626 105 V HA -0.201 3.919 4.120 0.000 0.000 0.252 105 V C 1.045 177.168 176.094 0.049 0.000 1.067 105 V CA 1.635 63.958 62.300 0.037 0.000 1.081 105 V CB -0.358 31.480 31.823 0.026 0.000 0.686 105 V HN 0.698 nan 8.190 nan 0.000 0.468 106 E N -0.011 120.219 120.200 0.050 0.000 2.478 106 E HA -0.109 4.241 4.350 0.000 0.000 0.198 106 E C 1.558 178.208 176.600 0.083 0.000 1.046 106 E CA 0.508 56.940 56.400 0.054 0.000 0.870 106 E CB -0.287 29.439 29.700 0.044 0.000 0.818 106 E HN 0.538 nan 8.360 nan 0.000 0.527 107 D N 0.194 120.658 120.400 0.108 0.000 2.363 107 D HA 0.006 4.646 4.640 0.000 0.000 0.220 107 D C -0.059 176.387 176.300 0.243 0.000 0.994 107 D CA 0.330 54.438 54.000 0.179 0.000 0.890 107 D CB 0.007 40.898 40.800 0.153 0.000 0.906 107 D HN -0.027 nan 8.370 nan 0.000 0.530 108 S N 0.255 116.050 115.700 0.159 0.000 2.546 108 S HA 0.416 4.886 4.470 0.000 0.000 0.290 108 S C 0.712 175.390 174.600 0.130 0.000 1.290 108 S CA 0.133 58.426 58.200 0.155 0.000 1.069 108 S CB 1.188 64.440 63.200 0.086 0.000 0.846 108 S HN 0.396 nan 8.310 nan 0.000 0.495 109 G N 1.518 110.409 108.800 0.152 0.000 2.320 109 G HA2 0.347 4.308 3.960 0.000 0.000 0.296 109 G HA3 0.347 4.308 3.960 0.000 0.000 0.296 109 G C -1.981 172.869 174.900 -0.084 0.000 1.306 109 G CA -0.908 44.152 45.100 -0.068 0.000 0.836 109 G HN 0.578 nan 8.290 nan 0.000 0.517 110 L N 0.893 121.953 121.223 -0.271 0.000 2.272 110 L HA 0.665 5.005 4.340 0.000 0.000 0.289 110 L C -1.077 175.560 176.870 -0.389 0.000 1.032 110 L CA -0.609 54.126 54.840 -0.175 0.000 0.810 110 L CB 0.819 42.798 42.059 -0.133 0.000 1.205 110 L HN 0.632 nan 8.230 nan 0.000 0.422 111 Y N 2.724 122.911 120.300 -0.188 0.000 2.562 111 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 111 Y C -0.120 175.529 175.900 -0.419 0.000 1.025 111 Y CA -0.676 57.148 58.100 -0.460 0.000 1.082 111 Y CB 2.040 40.075 38.460 -0.709 0.000 1.264 111 Y HN 0.513 nan 8.280 nan 0.000 0.478 112 Q N 0.047 119.596 119.800 -0.417 0.000 2.426 112 Q HA 0.615 4.955 4.340 0.000 0.000 0.278 112 Q C -1.975 174.006 176.000 -0.031 0.000 1.007 112 Q CA -0.845 54.876 55.803 -0.136 0.000 0.850 112 Q CB 1.519 30.238 28.738 -0.031 0.000 1.427 112 Q HN 0.678 nan 8.270 nan 0.000 0.391 113 c N 1.681 120.412 118.600 0.219 0.000 2.466 113 c HA 0.807 5.377 4.570 0.000 0.000 0.379 113 c C -0.142 174.105 174.090 0.261 0.000 1.251 113 c CA -0.163 56.334 56.329 0.281 0.000 2.263 113 c CB 0.763 43.280 42.510 0.013 0.000 2.511 113 c HN 0.584 nan 8.230 nan 0.000 0.573 114 V N 4.139 124.200 119.914 0.245 0.000 2.760 114 V HA 0.471 4.591 4.120 0.000 0.000 0.309 114 V C -0.474 175.751 176.094 0.219 0.000 1.077 114 V CA -0.306 62.115 62.300 0.202 0.000 0.910 114 V CB 1.801 33.678 31.823 0.091 0.000 1.008 114 V HN 0.687 nan 8.190 nan 0.000 0.424 115 I N 4.125 124.773 120.570 0.130 0.000 2.328 115 I HA 0.377 4.547 4.170 0.000 0.000 0.287 115 I C -0.512 175.645 176.117 0.067 0.000 1.012 115 I CA -0.527 60.820 61.300 0.079 0.000 1.195 115 I CB 0.920 38.839 38.000 -0.135 0.000 1.350 115 I HN 0.570 nan 8.210 nan 0.000 0.464 116 Y N 5.985 126.232 120.300 -0.088 0.000 2.805 116 Y HA -0.003 4.547 4.550 0.000 0.000 0.331 116 Y C 0.599 176.430 175.900 -0.116 0.000 1.241 116 Y CA 0.209 58.245 58.100 -0.107 0.000 1.546 116 Y CB 0.352 38.780 38.460 -0.053 0.000 1.248 116 Y HN 0.524 nan 8.280 nan 0.000 0.559 117 Q N 4.959 124.683 119.800 -0.126 0.000 2.421 117 Q HA 0.347 4.687 4.340 0.000 0.000 0.280 117 Q C -2.553 173.464 176.000 0.029 0.000 1.085 117 Q CA -2.447 53.319 55.803 -0.062 0.000 0.807 117 Q CB 2.167 30.833 28.738 -0.121 0.000 1.405 117 Q HN 0.411 nan 8.270 nan 0.000 0.419 118 P HA 0.006 nan 4.420 nan 0.000 0.267 118 P C -2.133 175.310 177.300 0.238 0.000 1.205 118 P CA -0.835 62.352 63.100 0.145 0.000 0.765 118 P CB 0.632 32.392 31.700 0.101 0.000 0.828 119 P HA -0.104 nan 4.420 nan 0.000 0.225 119 P C 0.799 178.114 177.300 0.025 0.000 1.148 119 P CA 1.362 64.539 63.100 0.129 0.000 0.779 119 P CB 0.261 32.008 31.700 0.079 0.000 0.780 120 K N -0.427 119.994 120.400 0.035 0.000 2.444 120 K HA 0.111 4.431 4.320 0.000 0.000 0.193 120 K C 0.639 177.235 176.600 -0.007 0.000 1.024 120 K CA 0.287 56.576 56.287 0.003 0.000 1.077 120 K CB 0.307 32.814 32.500 0.012 0.000 0.833 120 K HN 0.339 nan 8.250 nan 0.000 0.517 121 E N 0.948 121.152 120.200 0.007 0.000 2.277 121 E HA 0.239 4.589 4.350 0.000 0.000 0.266 121 E C -2.630 173.940 176.600 -0.049 0.000 0.901 121 E CA -2.487 53.919 56.400 0.010 0.000 0.782 121 E CB 1.740 31.482 29.700 0.070 0.000 1.228 121 E HN -0.087 nan 8.360 nan 0.000 0.424 122 P HA 0.001 nan 4.420 nan 0.000 0.267 122 P C -1.048 176.281 177.300 0.048 0.000 1.205 122 P CA 0.363 63.423 63.100 -0.066 0.000 0.765 122 P CB 0.368 32.055 31.700 -0.021 0.000 0.828 123 H N 1.871 120.934 119.070 -0.011 0.000 2.580 123 H HA 0.297 4.853 4.556 0.000 0.000 0.322 123 H C 0.622 175.910 175.328 -0.066 0.000 1.082 123 H CA -0.797 55.233 56.048 -0.029 0.000 1.383 123 H CB 1.019 30.754 29.762 -0.045 0.000 1.450 123 H HN 0.395 nan 8.280 nan 0.000 0.505 124 M N 4.657 124.264 119.600 0.012 0.000 2.185 124 M HA 0.296 4.776 4.480 0.000 0.000 0.357 124 M C -1.573 174.584 176.300 -0.238 0.000 1.260 124 M CA -0.274 54.936 55.300 -0.149 0.000 1.124 124 M CB 0.331 32.764 32.600 -0.278 0.000 1.600 124 M HN 0.488 nan 8.290 nan 0.000 0.467 125 L N 5.046 126.133 121.223 -0.226 0.000 2.386 125 L HA 0.550 4.890 4.340 0.000 0.000 0.271 125 L C -1.157 175.583 176.870 -0.217 0.000 0.993 125 L CA -0.758 53.975 54.840 -0.179 0.000 0.819 125 L CB 1.850 43.880 42.059 -0.049 0.000 1.294 125 L HN 0.615 nan 8.230 nan 0.000 0.414 126 F N 0.574 120.522 119.950 -0.004 0.000 2.371 126 F HA 0.218 4.745 4.527 0.000 0.000 0.329 126 F C 0.986 176.799 175.800 0.021 0.000 1.107 126 F CA -0.243 57.767 58.000 0.018 0.000 1.137 126 F CB 0.597 39.624 39.000 0.044 0.000 1.214 126 F HN 0.404 nan 8.300 nan 0.000 0.536 127 D N 1.762 122.304 120.400 0.237 0.000 2.362 127 D HA 0.158 4.798 4.640 0.000 0.000 0.242 127 D C 0.363 176.746 176.300 0.138 0.000 1.132 127 D CA 0.017 54.099 54.000 0.136 0.000 0.907 127 D CB 0.761 41.623 40.800 0.104 0.000 1.195 127 D HN 0.371 nan 8.370 nan 0.000 0.429 128 R N 0.640 121.195 120.500 0.091 0.000 2.652 128 R HA 0.531 4.871 4.340 0.000 0.000 0.271 128 R C -0.042 176.315 176.300 0.095 0.000 1.129 128 R CA -0.414 55.734 56.100 0.079 0.000 1.200 128 R CB 0.662 30.985 30.300 0.037 0.000 1.146 128 R HN 0.360 nan 8.270 nan 0.000 0.581 129 I N 0.971 121.614 120.570 0.121 0.000 2.439 129 I HA 0.269 4.439 4.170 0.000 0.000 0.283 129 I C 0.013 176.250 176.117 0.200 0.000 1.023 129 I CA -0.376 61.024 61.300 0.166 0.000 1.100 129 I CB 1.660 39.806 38.000 0.243 0.000 1.238 129 I HN 0.276 nan 8.210 nan 0.000 0.445 130 R N 6.796 127.397 120.500 0.168 0.000 2.593 130 R HA 0.339 4.679 4.340 0.000 0.000 0.282 130 R C -0.616 175.808 176.300 0.207 0.000 1.300 130 R CA -0.513 55.682 56.100 0.157 0.000 1.221 130 R CB 0.493 30.854 30.300 0.102 0.000 1.157 130 R HN 0.589 nan 8.270 nan 0.000 0.555 131 L N 4.530 125.923 121.223 0.282 0.000 2.418 131 L HA 0.174 4.514 4.340 0.000 0.000 0.274 131 L C -0.878 176.105 176.870 0.189 0.000 1.135 131 L CA -0.024 54.980 54.840 0.273 0.000 0.870 131 L CB 0.942 43.192 42.059 0.318 0.000 1.154 131 L HN 0.185 nan 8.230 nan 0.000 0.462 132 V N 6.380 126.369 119.914 0.124 0.000 2.376 132 V HA 0.245 4.365 4.120 0.000 0.000 0.287 132 V C -0.008 176.109 176.094 0.038 0.000 1.015 132 V CA -0.627 61.717 62.300 0.073 0.000 0.834 132 V CB 1.736 33.587 31.823 0.048 0.000 1.001 132 V HN 0.492 nan 8.190 nan 0.000 0.428 133 V N 4.857 124.799 119.914 0.046 0.000 2.406 133 V HA 0.446 4.566 4.120 0.000 0.000 0.272 133 V C 0.723 176.824 176.094 0.011 0.000 1.043 133 V CA -0.198 62.116 62.300 0.023 0.000 0.915 133 V CB 1.539 33.385 31.823 0.039 0.000 0.988 133 V HN 0.992 nan 8.190 nan 0.000 0.466 134 T N 3.505 118.054 114.554 -0.007 0.000 2.929 134 T HA 0.693 5.043 4.350 0.000 0.000 0.284 134 T C -0.220 174.476 174.700 -0.007 0.000 1.014 134 T CA -0.764 61.332 62.100 -0.007 0.000 1.051 134 T CB 1.265 70.122 68.868 -0.017 0.000 1.028 134 T HN 0.317 nan 8.240 nan 0.000 0.485 135 L N 2.526 123.747 121.223 -0.004 0.000 2.452 135 L HA 0.286 4.626 4.340 0.000 0.000 0.267 135 L C 1.427 178.292 176.870 -0.008 0.000 1.188 135 L CA -0.839 53.999 54.840 -0.003 0.000 0.821 135 L CB 0.495 42.554 42.059 -0.000 0.000 1.102 135 L HN 0.814 nan 8.230 nan 0.000 0.470 136 E N 0.000 120.196 120.200 -0.007 0.000 2.725 136 E HA 0.000 4.350 4.350 0.000 0.000 0.291 136 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 136 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440