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 2vyr_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFE EYAMLWVRQA PGKGLEWVSG DATA SEQUENCE INARGYTTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYcAKPW DATA SEQUENCE YPFMASKGSE FDYWGQGTLV TVSS 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 0.000 176.432 176.600 -0.280 0.000 1.382 1 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 1 E CB 0.000 29.611 29.700 -0.149 0.000 0.812 2 V N 3.747 123.337 119.914 -0.540 0.000 2.644 2 V HA -0.003 4.116 4.120 -0.000 0.000 0.305 2 V C -0.050 175.786 176.094 -0.430 0.000 1.053 2 V CA 1.048 62.976 62.300 -0.621 0.000 1.186 2 V CB 0.895 31.836 31.823 -1.470 0.000 0.895 2 V HN 0.219 nan 8.190 nan 0.000 0.490 3 Q N 5.123 124.806 119.800 -0.195 0.000 2.292 3 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 3 Q C -1.262 174.694 176.000 -0.072 0.000 1.024 3 Q CA -0.409 55.312 55.803 -0.136 0.000 0.768 3 Q CB 2.577 31.249 28.738 -0.110 0.000 1.250 3 Q HN 0.640 nan 8.270 nan 0.000 0.447 4 L N 2.887 124.065 121.223 -0.075 0.000 2.385 4 L HA 0.622 4.961 4.340 -0.000 0.000 0.273 4 L C -0.768 176.081 176.870 -0.035 0.000 0.990 4 L CA -0.619 54.192 54.840 -0.047 0.000 0.821 4 L CB 2.208 44.246 42.059 -0.035 0.000 1.279 4 L HN 0.317 nan 8.230 nan 0.000 0.412 5 L N 3.729 124.928 121.223 -0.039 0.000 2.441 5 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 5 L C -0.770 176.107 176.870 0.011 0.000 0.973 5 L CA -0.345 54.489 54.840 -0.011 0.000 0.842 5 L CB 2.165 44.208 42.059 -0.026 0.000 1.239 5 L HN 0.710 nan 8.230 nan 0.000 0.406 6 E N 3.100 123.333 120.200 0.055 0.000 2.277 6 E HA 0.575 4.924 4.350 -0.000 0.000 0.274 6 E C -0.697 175.953 176.600 0.084 0.000 1.022 6 E CA -0.542 55.928 56.400 0.118 0.000 0.853 6 E CB 2.047 31.849 29.700 0.170 0.000 1.086 6 E HN 0.576 nan 8.360 nan 0.000 0.397 7 S N -0.295 115.462 115.700 0.096 0.000 2.656 7 S HA 0.716 5.186 4.470 -0.000 0.000 0.273 7 S C 0.502 175.120 174.600 0.030 0.000 1.168 7 S CA -0.308 57.920 58.200 0.047 0.000 0.817 7 S CB 1.620 64.839 63.200 0.031 0.000 1.146 7 S HN 0.928 nan 8.310 nan 0.000 0.475 8 G N -0.671 108.125 108.800 -0.005 0.000 2.184 8 G HA2 0.096 4.055 3.960 -0.000 0.000 0.206 8 G HA3 0.096 4.055 3.960 -0.000 0.000 0.206 8 G C 0.585 175.437 174.900 -0.081 0.000 0.995 8 G CA 0.045 45.121 45.100 -0.040 0.000 0.651 8 G HN 1.471 nan 8.290 nan 0.000 0.511 9 G N -0.461 108.300 108.800 -0.065 0.000 2.599 9 G HA2 0.808 4.768 3.960 -0.000 0.000 0.264 9 G HA3 0.808 4.768 3.960 -0.000 0.000 0.264 9 G C 0.527 175.394 174.900 -0.054 0.000 1.200 9 G CA 0.638 45.692 45.100 -0.077 0.000 0.896 9 G HN 1.647 nan 8.290 nan 0.000 0.536 10 G N -1.438 107.332 108.800 -0.050 0.000 2.317 10 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 10 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 10 G C -1.709 173.175 174.900 -0.027 0.000 1.287 10 G CA -0.855 44.225 45.100 -0.033 0.000 0.850 10 G HN 0.856 nan 8.290 nan 0.000 0.515 11 L N 0.506 121.717 121.223 -0.019 0.000 2.295 11 L HA 0.810 5.149 4.340 -0.000 0.000 0.285 11 L C -0.524 176.335 176.870 -0.018 0.000 1.035 11 L CA -0.815 54.018 54.840 -0.012 0.000 0.806 11 L CB 1.444 43.501 42.059 -0.004 0.000 1.214 11 L HN 0.460 nan 8.230 nan 0.000 0.426 12 V N 3.287 123.192 119.914 -0.015 0.000 3.114 12 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 12 V C -0.766 175.325 176.094 -0.006 0.000 1.168 12 V CA -0.923 61.366 62.300 -0.018 0.000 1.015 12 V CB 2.187 33.991 31.823 -0.032 0.000 1.050 12 V HN 0.698 nan 8.190 nan 0.000 0.433 13 Q N 1.587 121.383 119.800 -0.006 0.000 2.260 13 Q HA 0.385 4.724 4.340 -0.000 0.000 0.238 13 Q C -2.520 173.482 176.000 0.003 0.000 0.948 13 Q CA -1.787 54.016 55.803 -0.000 0.000 0.895 13 Q CB 0.727 29.464 28.738 -0.002 0.000 1.218 13 Q HN 0.404 nan 8.270 nan 0.000 0.470 14 P HA -0.118 nan 4.420 nan 0.000 0.264 14 P C 0.636 177.940 177.300 0.008 0.000 1.179 14 P CA 1.352 64.460 63.100 0.013 0.000 0.763 14 P CB 0.208 31.915 31.700 0.012 0.000 0.806 15 G N 1.226 110.033 108.800 0.012 0.000 2.225 15 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.254 15 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.254 15 G C 0.693 175.593 174.900 -0.000 0.000 0.988 15 G CA 0.022 45.126 45.100 0.006 0.000 0.625 15 G HN 0.903 nan 8.290 nan 0.000 0.527 16 G N -0.141 108.656 108.800 -0.005 0.000 2.611 16 G HA2 0.667 4.626 3.960 -0.000 0.000 0.273 16 G HA3 0.667 4.626 3.960 -0.000 0.000 0.273 16 G C 0.371 175.252 174.900 -0.031 0.000 1.305 16 G CA 1.102 46.190 45.100 -0.019 0.000 1.010 16 G HN 1.774 nan 8.290 nan 0.000 0.509 17 S N -1.825 113.843 115.700 -0.054 0.000 2.627 17 S HA 0.799 5.269 4.470 -0.000 0.000 0.283 17 S C -1.330 173.197 174.600 -0.121 0.000 1.127 17 S CA -0.769 57.379 58.200 -0.087 0.000 0.863 17 S CB 2.185 65.338 63.200 -0.079 0.000 1.121 17 S HN 0.749 nan 8.310 nan 0.000 0.479 18 L N 0.555 121.668 121.223 -0.183 0.000 2.556 18 L HA 0.618 4.957 4.340 -0.000 0.000 0.257 18 L C -0.992 175.724 176.870 -0.256 0.000 0.955 18 L CA -0.349 54.368 54.840 -0.205 0.000 0.850 18 L CB 2.377 44.291 42.059 -0.240 0.000 1.398 18 L HN 0.977 nan 8.230 nan 0.000 0.412 19 R N 3.667 124.046 120.500 -0.202 0.000 2.388 19 R HA 0.682 5.021 4.340 -0.000 0.000 0.314 19 R C -1.503 174.699 176.300 -0.163 0.000 0.959 19 R CA -0.565 55.420 56.100 -0.191 0.000 0.851 19 R CB 0.798 31.026 30.300 -0.120 0.000 1.168 19 R HN 0.662 nan 8.270 nan 0.000 0.472 20 L N 2.433 123.499 121.223 -0.262 0.000 2.375 20 L HA 0.428 4.767 4.340 -0.000 0.000 0.271 20 L C 0.061 176.967 176.870 0.061 0.000 1.107 20 L CA -0.433 54.284 54.840 -0.205 0.000 0.806 20 L CB 1.756 43.482 42.059 -0.555 0.000 1.146 20 L HN 0.632 nan 8.230 nan 0.000 0.447 21 S N 0.338 116.150 115.700 0.186 0.000 2.568 21 S HA 0.510 4.980 4.470 -0.000 0.000 0.293 21 S C -1.232 173.528 174.600 0.267 0.000 1.089 21 S CA -0.570 57.774 58.200 0.240 0.000 0.945 21 S CB 2.197 65.493 63.200 0.160 0.000 1.077 21 S HN 0.721 nan 8.310 nan 0.000 0.485 22 c N 2.727 121.391 118.600 0.106 0.000 2.432 22 c HA 0.821 5.391 4.570 -0.000 0.000 0.334 22 c C -0.049 173.940 174.090 -0.169 0.000 1.155 22 c CA -0.462 55.852 56.329 -0.024 0.000 1.335 22 c CB -0.749 41.638 42.510 -0.204 0.000 1.964 22 c HN 0.974 nan 8.230 nan 0.000 0.444 23 A N 4.701 127.434 122.820 -0.146 0.000 2.276 23 A HA 0.794 5.114 4.320 -0.000 0.000 0.300 23 A C 0.200 177.645 177.584 -0.232 0.000 1.235 23 A CA 0.194 52.104 52.037 -0.212 0.000 0.867 23 A CB 0.450 19.365 19.000 -0.141 0.000 1.137 23 A HN 1.886 nan 8.150 nan 0.000 0.527 24 A N 2.534 125.124 122.820 -0.383 0.000 2.350 24 A HA 0.903 5.223 4.320 -0.000 0.000 0.324 24 A C 0.080 177.446 177.584 -0.364 0.000 1.118 24 A CA 0.148 51.992 52.037 -0.322 0.000 0.783 24 A CB 1.095 19.854 19.000 -0.401 0.000 1.236 24 A HN 2.217 nan 8.150 nan 0.000 0.457 25 S N -0.114 115.450 115.700 -0.227 0.000 2.636 25 S HA 0.737 5.207 4.470 -0.000 0.000 0.268 25 S C 0.406 174.945 174.600 -0.101 0.000 1.159 25 S CA 0.148 58.201 58.200 -0.244 0.000 0.815 25 S CB 0.807 63.900 63.200 -0.179 0.000 1.130 25 S HN 2.628 nan 8.310 nan 0.000 0.471 26 G N -0.076 108.660 108.800 -0.107 0.000 2.195 26 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.246 26 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.246 26 G C -0.143 174.797 174.900 0.065 0.000 0.984 26 G CA 0.554 45.631 45.100 -0.038 0.000 0.633 26 G HN 1.981 nan 8.290 nan 0.000 0.525 27 F N -2.069 117.782 119.950 -0.166 0.000 2.745 27 F HA 0.742 5.269 4.527 -0.001 0.000 0.316 27 F C -0.060 175.717 175.800 -0.038 0.000 1.155 27 F CA -0.806 57.105 58.000 -0.147 0.000 0.937 27 F CB 0.653 39.475 39.000 -0.298 0.000 1.361 27 F HN -0.049 nan 8.300 nan 0.000 0.472 28 T N 3.007 117.577 114.554 0.028 0.000 2.987 28 T HA 0.086 4.436 4.350 -0.000 0.000 0.288 28 T C 0.607 175.301 174.700 -0.011 0.000 0.981 28 T CA -0.009 62.093 62.100 0.003 0.000 1.031 28 T CB -0.480 68.473 68.868 0.141 0.000 0.976 28 T HN 0.569 nan 8.240 nan 0.000 0.612 29 F N 3.614 123.258 119.950 -0.511 0.000 2.091 29 F HA -0.206 4.321 4.527 0.000 0.000 0.299 29 F C 2.293 178.088 175.800 -0.008 0.000 1.103 29 F CA 1.908 59.654 58.000 -0.422 0.000 1.228 29 F CB -0.034 38.702 39.000 -0.440 0.000 0.984 29 F HN 0.661 nan 8.300 nan 0.000 0.477 30 E N -0.374 119.813 120.200 -0.023 0.000 2.472 30 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 30 E C 1.418 178.001 176.600 -0.028 0.000 1.046 30 E CA 1.282 57.640 56.400 -0.069 0.000 0.871 30 E CB -0.592 29.130 29.700 0.036 0.000 0.806 30 E HN 0.627 nan 8.360 nan 0.000 0.533 31 E N -0.466 119.775 120.200 0.068 0.000 2.474 31 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 31 E C -0.740 175.832 176.600 -0.047 0.000 1.041 31 E CA -0.027 56.400 56.400 0.046 0.000 0.874 31 E CB 0.347 30.104 29.700 0.096 0.000 0.914 31 E HN 0.236 nan 8.360 nan 0.000 0.498 32 Y N 0.228 120.515 120.300 -0.022 0.000 2.364 32 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 32 Y C 0.242 176.092 175.900 -0.083 0.000 0.975 32 Y CA -1.132 56.974 58.100 0.010 0.000 1.089 32 Y CB 1.415 39.958 38.460 0.138 0.000 1.192 32 Y HN -0.130 nan 8.280 nan 0.000 0.454 33 A N 4.571 127.433 122.820 0.070 0.000 2.492 33 A HA 0.492 4.812 4.320 -0.000 0.000 0.236 33 A C -0.279 177.347 177.584 0.071 0.000 1.078 33 A CA 0.119 52.184 52.037 0.047 0.000 0.773 33 A CB 0.142 19.174 19.000 0.052 0.000 1.023 33 A HN 0.676 nan 8.150 nan 0.000 0.504 34 M N 0.678 120.303 119.600 0.041 0.000 2.550 34 M HA 0.517 4.997 4.480 -0.000 0.000 0.292 34 M C -1.092 175.226 176.300 0.029 0.000 1.221 34 M CA -0.108 55.201 55.300 0.016 0.000 0.873 34 M CB 1.562 34.153 32.600 -0.016 0.000 1.727 34 M HN 0.575 nan 8.290 nan 0.000 0.459 35 L N 0.025 121.225 121.223 -0.040 0.000 2.341 35 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 35 L C -1.537 175.243 176.870 -0.151 0.000 1.009 35 L CA -0.675 54.195 54.840 0.050 0.000 0.819 35 L CB 2.128 44.302 42.059 0.192 0.000 1.323 35 L HN 0.651 nan 8.230 nan 0.000 0.425 36 W N 1.851 123.201 121.300 0.084 0.000 2.529 36 W HA 0.666 5.325 4.660 -0.000 0.000 0.321 36 W C -0.371 176.184 176.519 0.060 0.000 1.047 36 W CA -0.630 56.770 57.345 0.092 0.000 1.216 36 W CB 2.054 31.581 29.460 0.112 0.000 1.357 36 W HN 0.260 nan 8.180 nan 0.000 0.489 37 V N 1.231 121.381 119.914 0.394 0.000 3.141 37 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 37 V C -0.641 175.608 176.094 0.259 0.000 1.157 37 V CA -1.522 60.955 62.300 0.294 0.000 1.041 37 V CB 2.040 34.068 31.823 0.342 0.000 1.071 37 V HN 0.702 nan 8.190 nan 0.000 0.441 38 R N 1.271 121.828 120.500 0.094 0.000 2.774 38 R HA 0.752 5.092 4.340 -0.000 0.000 0.272 38 R C -1.470 174.838 176.300 0.012 0.000 1.000 38 R CA -0.805 55.240 56.100 -0.092 0.000 0.906 38 R CB 2.210 32.098 30.300 -0.687 0.000 1.227 38 R HN 0.857 nan 8.270 nan 0.000 0.468 39 Q N 1.795 121.624 119.800 0.049 0.000 2.295 39 Q HA 0.508 4.848 4.340 -0.000 0.000 0.259 39 Q C -1.370 174.654 176.000 0.041 0.000 0.966 39 Q CA -0.530 55.315 55.803 0.069 0.000 0.763 39 Q CB 2.241 31.067 28.738 0.146 0.000 1.283 39 Q HN 0.843 nan 8.270 nan 0.000 0.445 40 A N 4.573 127.402 122.820 0.015 0.000 2.296 40 A HA 0.403 4.723 4.320 -0.000 0.000 0.264 40 A C -1.651 175.956 177.584 0.038 0.000 1.097 40 A CA -1.043 51.009 52.037 0.025 0.000 0.811 40 A CB -0.259 18.754 19.000 0.021 0.000 1.072 40 A HN 0.764 nan 8.150 nan 0.000 0.495 41 P HA -0.232 nan 4.420 nan 0.000 0.222 41 P C 1.199 178.519 177.300 0.034 0.000 1.154 41 P CA 2.551 65.675 63.100 0.040 0.000 0.874 41 P CB 0.188 31.908 31.700 0.034 0.000 0.787 42 G N -2.654 106.163 108.800 0.027 0.000 2.472 42 G HA2 0.081 4.041 3.960 -0.000 0.000 0.199 42 G HA3 0.081 4.041 3.960 -0.000 0.000 0.199 42 G C 0.920 175.829 174.900 0.015 0.000 1.547 42 G CA 0.785 45.897 45.100 0.020 0.000 0.701 42 G HN 0.168 nan 8.290 nan 0.000 0.623 43 K N -0.507 119.900 120.400 0.012 0.000 8.137 43 K HA -0.257 4.062 4.320 -0.000 0.000 0.460 43 K C 1.188 177.788 176.600 -0.000 0.000 0.567 43 K CA 2.660 58.952 56.287 0.008 0.000 1.650 43 K CB -1.567 30.939 32.500 0.011 0.000 1.124 43 K HN 2.156 nan 8.250 nan 0.000 0.955 44 G N -0.226 108.572 108.800 -0.004 0.000 2.757 44 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.638 44 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.638 44 G C -0.674 174.212 174.900 -0.024 0.000 1.344 44 G CA -0.163 44.924 45.100 -0.022 0.000 0.855 44 G HN 0.438 nan 8.290 nan 0.000 0.537 45 L N 0.908 122.099 121.223 -0.053 0.000 2.416 45 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 45 L C 0.558 177.431 176.870 0.006 0.000 1.161 45 L CA 0.494 55.306 54.840 -0.046 0.000 0.845 45 L CB 1.067 43.053 42.059 -0.120 0.000 1.119 45 L HN 0.853 nan 8.230 nan 0.000 0.464 46 E N 4.934 125.165 120.200 0.052 0.000 2.241 46 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 46 E C -1.521 175.192 176.600 0.189 0.000 0.882 46 E CA -0.778 55.683 56.400 0.102 0.000 0.769 46 E CB 1.195 30.931 29.700 0.060 0.000 1.185 46 E HN 0.577 nan 8.360 nan 0.000 0.415 47 W N 5.745 127.091 121.300 0.076 0.000 2.253 47 W HA 0.191 4.851 4.660 0.000 0.000 0.322 47 W C -0.413 176.206 176.519 0.167 0.000 1.342 47 W CA 0.029 57.456 57.345 0.138 0.000 1.218 47 W CB 0.924 30.448 29.460 0.107 0.000 1.205 47 W HN 0.372 nan 8.180 nan 0.000 0.551 48 V N 3.792 123.346 119.914 -0.600 0.000 2.854 48 V HA 0.184 4.304 4.120 -0.000 0.000 0.236 48 V C 0.346 175.913 176.094 -0.879 0.000 1.157 48 V CA 0.925 62.944 62.300 -0.468 0.000 1.187 48 V CB 0.259 32.109 31.823 0.045 0.000 0.949 48 V HN 0.576 nan 8.190 nan 0.000 0.488 49 S N -1.709 113.452 115.700 -0.898 0.000 2.567 49 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 49 S C -0.866 173.711 174.600 -0.037 0.000 1.152 49 S CA 0.118 58.015 58.200 -0.505 0.000 0.835 49 S CB 1.755 64.922 63.200 -0.055 0.000 1.115 49 S HN 0.633 nan 8.310 nan 0.000 0.459 50 G N 1.309 110.247 108.800 0.231 0.000 2.696 50 G HA2 0.732 4.692 3.960 -0.000 0.000 0.295 50 G HA3 0.732 4.692 3.960 -0.000 0.000 0.295 50 G C -1.947 173.144 174.900 0.319 0.000 1.398 50 G CA -0.510 44.824 45.100 0.390 0.000 0.920 50 G HN 0.857 nan 8.290 nan 0.000 0.492 51 I N 0.977 121.690 120.570 0.238 0.000 2.686 51 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 51 I C -0.616 175.568 176.117 0.111 0.000 1.114 51 I CA -1.175 60.220 61.300 0.158 0.000 1.038 51 I CB 2.217 40.286 38.000 0.114 0.000 1.238 51 I HN 0.692 nan 8.210 nan 0.000 0.420 52 N N 6.065 124.797 118.700 0.053 0.000 2.354 52 N HA 0.159 4.899 4.740 -0.000 0.000 0.246 52 N C 0.789 176.247 175.510 -0.087 0.000 1.285 52 N CA 0.307 53.343 53.050 -0.023 0.000 0.925 52 N CB 0.773 39.182 38.487 -0.129 0.000 1.174 52 N HN 0.715 nan 8.380 nan 0.000 0.478 53 A N 1.132 123.902 122.820 -0.083 0.000 1.892 53 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 53 A C 2.029 179.556 177.584 -0.096 0.000 1.188 53 A CA 1.454 53.433 52.037 -0.097 0.000 0.631 53 A CB -0.537 18.426 19.000 -0.061 0.000 0.822 53 A HN 0.761 nan 8.150 nan 0.000 0.447 54 R N -1.460 118.995 120.500 -0.076 0.000 2.313 54 R HA 0.200 4.540 4.340 -0.000 0.000 0.199 54 R C 1.106 177.437 176.300 0.051 0.000 0.958 54 R CA 0.528 56.645 56.100 0.028 0.000 1.047 54 R CB -0.128 30.277 30.300 0.174 0.000 0.955 54 R HN 0.781 nan 8.270 nan 0.000 0.481 55 G N 1.553 110.317 108.800 -0.059 0.000 2.160 55 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 55 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 55 G C 0.232 175.182 174.900 0.083 0.000 1.022 55 G CA 0.542 45.654 45.100 0.019 0.000 0.741 55 G HN 0.617 nan 8.290 nan 0.000 0.508 56 Y N -1.874 118.463 120.300 0.060 0.000 2.453 56 Y HA 0.612 5.162 4.550 -0.001 0.000 0.247 56 Y C 0.626 176.542 175.900 0.027 0.000 1.124 56 Y CA -0.185 57.944 58.100 0.048 0.000 1.243 56 Y CB 0.201 38.686 38.460 0.043 0.000 1.213 56 Y HN 0.128 nan 8.280 nan 0.000 0.523 57 T N 2.506 116.946 114.554 -0.189 0.000 2.809 57 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 57 T C -0.326 174.236 174.700 -0.230 0.000 0.992 57 T CA -0.432 61.571 62.100 -0.163 0.000 0.957 57 T CB 1.543 70.292 68.868 -0.199 0.000 0.942 57 T HN 0.365 nan 8.240 nan 0.000 0.439 58 T N 0.843 115.218 114.554 -0.299 0.000 2.912 58 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 58 T C -1.300 173.059 174.700 -0.568 0.000 1.030 58 T CA -0.785 61.136 62.100 -0.298 0.000 1.020 58 T CB 1.124 69.939 68.868 -0.088 0.000 1.056 58 T HN 0.444 nan 8.240 nan 0.000 0.480 59 Y N -0.076 120.117 120.300 -0.178 0.000 2.512 59 Y HA 0.674 5.224 4.550 -0.000 0.000 0.348 59 Y C -0.974 174.761 175.900 -0.275 0.000 0.990 59 Y CA -1.216 56.900 58.100 0.027 0.000 1.033 59 Y CB 2.036 40.701 38.460 0.341 0.000 1.259 59 Y HN 0.719 nan 8.280 nan 0.000 0.461 60 Y N 0.163 120.718 120.300 0.425 0.000 2.534 60 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 60 Y C -0.050 175.945 175.900 0.158 0.000 1.031 60 Y CA -1.617 56.542 58.100 0.099 0.000 1.022 60 Y CB 1.778 40.281 38.460 0.073 0.000 1.292 60 Y HN 0.742 nan 8.280 nan 0.000 0.459 61 A N 1.197 124.043 122.820 0.043 0.000 2.407 61 A HA 0.148 4.468 4.320 -0.000 0.000 0.248 61 A C 0.726 178.403 177.584 0.154 0.000 1.082 61 A CA -0.217 51.947 52.037 0.212 0.000 0.785 61 A CB 0.160 19.205 19.000 0.074 0.000 1.020 61 A HN 0.900 nan 8.150 nan 0.000 0.489 62 D N 1.178 121.673 120.400 0.158 0.000 2.158 62 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 62 D C 2.239 178.543 176.300 0.006 0.000 0.995 62 D CA 2.168 56.219 54.000 0.085 0.000 0.846 62 D CB -0.248 40.601 40.800 0.080 0.000 0.941 62 D HN 0.687 nan 8.370 nan 0.000 0.456 63 S N -0.172 115.520 115.700 -0.014 0.000 2.547 63 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 63 S C 1.763 176.243 174.600 -0.200 0.000 0.980 63 S CA 0.925 59.079 58.200 -0.077 0.000 0.941 63 S CB -0.108 63.060 63.200 -0.054 0.000 0.763 63 S HN 0.246 nan 8.310 nan 0.000 0.532 64 V N -3.471 116.292 119.914 -0.253 0.000 3.432 64 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 64 V C 0.162 176.048 176.094 -0.345 0.000 1.464 64 V CA -0.714 61.273 62.300 -0.521 0.000 1.046 64 V CB -0.528 30.765 31.823 -0.883 0.000 0.887 64 V HN 0.147 nan 8.190 nan 0.000 0.441 65 K N 1.739 122.029 120.400 -0.183 0.000 2.472 65 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 65 K C 1.312 177.798 176.600 -0.189 0.000 1.028 65 K CA 1.220 57.395 56.287 -0.187 0.000 1.045 65 K CB 0.440 32.911 32.500 -0.049 0.000 0.902 65 K HN 0.770 nan 8.250 nan 0.000 0.478 66 G N 3.045 111.702 108.800 -0.238 0.000 2.213 66 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 66 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 66 G C 0.839 175.674 174.900 -0.108 0.000 0.991 66 G CA 0.224 45.236 45.100 -0.147 0.000 0.629 66 G HN 0.674 nan 8.290 nan 0.000 0.517 67 R N -1.418 119.016 120.500 -0.110 0.000 2.276 67 R HA 0.389 4.729 4.340 -0.000 0.000 0.195 67 R C 0.109 176.566 176.300 0.262 0.000 0.908 67 R CA 0.142 56.260 56.100 0.029 0.000 1.083 67 R CB 0.441 30.733 30.300 -0.013 0.000 1.182 67 R HN 0.235 nan 8.270 nan 0.000 0.608 68 F N 1.055 120.901 119.950 -0.174 0.000 2.458 68 F HA 0.432 4.958 4.527 -0.000 0.000 0.330 68 F C 0.173 175.891 175.800 -0.138 0.000 1.082 68 F CA -1.062 56.866 58.000 -0.120 0.000 0.995 68 F CB 1.989 40.970 39.000 -0.031 0.000 1.170 68 F HN -0.297 nan 8.300 nan 0.000 0.478 69 T N 4.298 118.955 114.554 0.172 0.000 2.881 69 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 69 T C -0.576 174.301 174.700 0.296 0.000 0.990 69 T CA -0.390 61.855 62.100 0.241 0.000 0.976 69 T CB 1.452 70.382 68.868 0.105 0.000 0.970 69 T HN 0.482 nan 8.240 nan 0.000 0.438 70 I N 3.541 124.374 120.570 0.438 0.000 2.428 70 I HA 0.712 4.882 4.170 -0.000 0.000 0.296 70 I C -0.070 176.223 176.117 0.293 0.000 0.985 70 I CA 0.077 61.571 61.300 0.323 0.000 1.260 70 I CB 0.876 39.037 38.000 0.269 0.000 1.389 70 I HN 0.842 nan 8.210 nan 0.000 0.484 71 S N 6.761 122.666 115.700 0.342 0.000 2.643 71 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 71 S C -1.080 173.769 174.600 0.415 0.000 1.166 71 S CA -1.081 57.314 58.200 0.326 0.000 0.815 71 S CB 2.082 65.451 63.200 0.282 0.000 1.139 71 S HN 0.891 nan 8.310 nan 0.000 0.472 72 R N -0.178 120.546 120.500 0.373 0.000 2.710 72 R HA 0.704 5.044 4.340 -0.000 0.000 0.270 72 R C -2.320 174.202 176.300 0.369 0.000 1.021 72 R CA -0.728 55.584 56.100 0.354 0.000 0.889 72 R CB 1.398 31.860 30.300 0.270 0.000 1.243 72 R HN 0.584 nan 8.270 nan 0.000 0.464 73 D N 0.778 121.390 120.400 0.353 0.000 2.420 73 D HA 0.236 4.876 4.640 -0.000 0.000 0.255 73 D C -0.368 176.091 176.300 0.265 0.000 1.185 73 D CA -0.531 53.646 54.000 0.296 0.000 0.904 73 D CB 1.195 42.192 40.800 0.330 0.000 1.102 73 D HN 0.507 nan 8.370 nan 0.000 0.534 74 N N 0.793 119.648 118.700 0.259 0.000 2.453 74 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 74 N C 1.675 177.286 175.510 0.169 0.000 1.041 74 N CA 0.663 53.880 53.050 0.278 0.000 0.900 74 N CB 0.135 38.728 38.487 0.176 0.000 0.961 74 N HN 0.464 nan 8.380 nan 0.000 0.443 75 S N -0.327 115.444 115.700 0.119 0.000 2.489 75 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 75 S C 1.313 175.935 174.600 0.036 0.000 0.995 75 S CA 0.581 58.823 58.200 0.070 0.000 0.934 75 S CB 0.103 63.341 63.200 0.063 0.000 0.771 75 S HN 0.184 nan 8.310 nan 0.000 0.522 76 K N 0.290 120.708 120.400 0.029 0.000 2.402 76 K HA 0.284 4.604 4.320 -0.000 0.000 0.204 76 K C -0.431 176.066 176.600 -0.171 0.000 1.056 76 K CA -0.142 56.124 56.287 -0.036 0.000 1.069 76 K CB 0.214 32.723 32.500 0.015 0.000 0.888 76 K HN 0.178 nan 8.250 nan 0.000 0.546 77 N N 1.731 120.284 118.700 -0.245 0.000 2.727 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 77 N C -1.521 173.387 175.510 -1.003 0.000 1.048 77 N CA 1.179 53.769 53.050 -0.767 0.000 0.714 77 N CB -1.027 37.110 38.487 -0.583 0.000 0.959 77 N HN 0.108 nan 8.380 nan 0.000 0.544 78 T N 0.097 114.245 114.554 -0.677 0.000 2.861 78 T HA 0.600 4.950 4.350 -0.000 0.000 0.287 78 T C -0.437 173.996 174.700 -0.444 0.000 1.003 78 T CA -0.614 61.141 62.100 -0.577 0.000 0.977 78 T CB 2.223 70.801 68.868 -0.483 0.000 0.996 78 T HN 0.160 nan 8.240 nan 0.000 0.448 79 L N 3.397 124.407 121.223 -0.355 0.000 2.325 79 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 79 L C -1.685 175.113 176.870 -0.119 0.000 1.023 79 L CA -0.545 54.246 54.840 -0.082 0.000 0.811 79 L CB 0.770 42.856 42.059 0.045 0.000 1.249 79 L HN 0.651 nan 8.230 nan 0.000 0.431 80 Y N 4.436 124.999 120.300 0.439 0.000 2.524 80 Y HA 0.689 5.238 4.550 -0.000 0.000 0.344 80 Y C -0.866 175.207 175.900 0.289 0.000 1.012 80 Y CA -0.969 57.335 58.100 0.339 0.000 1.068 80 Y CB 1.932 40.483 38.460 0.153 0.000 1.249 80 Y HN 0.447 nan 8.280 nan 0.000 0.468 81 L N 2.830 124.044 121.223 -0.014 0.000 2.415 81 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 81 L C -1.071 175.567 176.870 -0.387 0.000 0.984 81 L CA -0.702 53.873 54.840 -0.442 0.000 0.853 81 L CB 1.478 42.712 42.059 -1.375 0.000 1.215 81 L HN 0.661 nan 8.230 nan 0.000 0.419 82 Q N 5.005 124.668 119.800 -0.229 0.000 2.296 82 Q HA 0.571 4.911 4.340 -0.000 0.000 0.257 82 Q C -1.362 174.407 176.000 -0.384 0.000 0.942 82 Q CA 0.325 55.982 55.803 -0.244 0.000 0.939 82 Q CB 1.006 29.675 28.738 -0.115 0.000 1.198 82 Q HN 0.654 nan 8.270 nan 0.000 0.429 83 M N 4.330 123.620 119.600 -0.515 0.000 2.072 83 M HA 0.463 4.943 4.480 -0.000 0.000 0.331 83 M C -0.816 175.333 176.300 -0.252 0.000 1.004 83 M CA -0.688 54.178 55.300 -0.722 0.000 0.952 83 M CB 1.225 33.167 32.600 -1.098 0.000 1.511 83 M HN 0.497 nan 8.290 nan 0.000 0.422 84 N N 0.741 119.427 118.700 -0.022 0.000 2.471 84 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 84 N C -0.182 175.379 175.510 0.085 0.000 1.220 84 N CA -0.296 52.763 53.050 0.015 0.000 0.893 84 N CB 1.576 40.066 38.487 0.005 0.000 1.256 84 N HN 0.727 nan 8.380 nan 0.000 0.534 85 S N -0.901 114.822 115.700 0.038 0.000 3.317 85 S HA -0.225 4.245 4.470 -0.000 0.000 0.358 85 S C 0.334 174.975 174.600 0.068 0.000 0.945 85 S CA 0.171 58.394 58.200 0.038 0.000 1.279 85 S CB -2.063 61.150 63.200 0.022 0.000 0.905 85 S HN 0.459 nan 8.310 nan 0.000 0.507 86 L N 0.682 121.949 121.223 0.073 0.000 2.514 86 L HA 0.226 4.566 4.340 -0.000 0.000 0.280 86 L C 1.203 178.115 176.870 0.069 0.000 1.223 86 L CA 0.562 55.463 54.840 0.103 0.000 0.864 86 L CB 0.230 42.321 42.059 0.053 0.000 1.118 86 L HN 0.451 nan 8.230 nan 0.000 0.494 87 R N 0.535 121.083 120.500 0.080 0.000 2.854 87 R HA 0.321 4.660 4.340 -0.000 0.000 0.271 87 R C 0.897 177.231 176.300 0.057 0.000 0.996 87 R CA -0.665 55.465 56.100 0.049 0.000 0.961 87 R CB 1.553 31.870 30.300 0.028 0.000 1.182 87 R HN 0.541 nan 8.270 nan 0.000 0.479 88 T N 0.915 115.493 114.554 0.041 0.000 2.759 88 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 88 T C 0.888 175.620 174.700 0.053 0.000 1.042 88 T CA 1.656 63.781 62.100 0.043 0.000 1.140 88 T CB -0.113 68.773 68.868 0.030 0.000 0.864 88 T HN 0.559 nan 8.240 nan 0.000 0.455 89 E N 1.299 121.527 120.200 0.046 0.000 2.409 89 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 89 E C 1.573 178.218 176.600 0.075 0.000 1.024 89 E CA 0.622 57.049 56.400 0.046 0.000 0.861 89 E CB -0.205 29.510 29.700 0.025 0.000 0.788 89 E HN 0.426 nan 8.360 nan 0.000 0.521 90 D N 0.278 120.747 120.400 0.116 0.000 2.347 90 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 90 D C -0.004 176.455 176.300 0.265 0.000 0.985 90 D CA 0.474 54.608 54.000 0.224 0.000 0.879 90 D CB -0.131 40.848 40.800 0.298 0.000 0.919 90 D HN 0.050 nan 8.370 nan 0.000 0.526 91 T N 1.499 116.152 114.554 0.165 0.000 2.871 91 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 91 T C 0.259 175.043 174.700 0.138 0.000 0.998 91 T CA 0.216 62.406 62.100 0.151 0.000 1.162 91 T CB 0.619 69.541 68.868 0.089 0.000 0.947 91 T HN 0.182 nan 8.240 nan 0.000 0.536 92 A N 3.068 125.994 122.820 0.177 0.000 2.489 92 A HA 0.545 4.865 4.320 -0.000 0.000 0.293 92 A C -1.035 176.606 177.584 0.095 0.000 1.004 92 A CA -0.882 51.189 52.037 0.056 0.000 0.626 92 A CB 0.682 19.592 19.000 -0.149 0.000 1.345 92 A HN 0.566 nan 8.150 nan 0.000 0.447 93 V N 1.309 121.231 119.914 0.012 0.000 2.461 93 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 93 V C -0.836 175.153 176.094 -0.175 0.000 1.047 93 V CA 0.121 62.390 62.300 -0.051 0.000 0.955 93 V CB 0.283 32.037 31.823 -0.114 0.000 0.988 93 V HN 0.637 nan 8.190 nan 0.000 0.471 94 Y N 4.314 124.518 120.300 -0.160 0.000 2.342 94 Y HA 0.582 5.131 4.550 -0.000 0.000 0.334 94 Y C -0.296 175.577 175.900 -0.045 0.000 1.067 94 Y CA -0.553 57.556 58.100 0.015 0.000 1.128 94 Y CB 1.238 39.716 38.460 0.031 0.000 1.200 94 Y HN 0.528 nan 8.280 nan 0.000 0.464 95 Y N 1.364 121.909 120.300 0.408 0.000 2.376 95 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 95 Y C -0.073 175.949 175.900 0.202 0.000 0.965 95 Y CA -1.121 57.156 58.100 0.295 0.000 1.078 95 Y CB 1.426 39.986 38.460 0.166 0.000 1.193 95 Y HN 0.635 nan 8.280 nan 0.000 0.452 96 c N 3.441 122.084 118.600 0.072 0.000 2.527 96 c HA 0.889 5.459 4.570 -0.000 0.000 0.396 96 c C 0.075 174.061 174.090 -0.174 0.000 1.289 96 c CA -0.176 55.891 56.329 -0.437 0.000 2.047 96 c CB -1.426 40.775 42.510 -0.516 0.000 2.568 96 c HN 0.870 nan 8.230 nan 0.000 0.573 97 A N 5.818 128.470 122.820 -0.280 0.000 2.455 97 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 97 A C -1.014 176.434 177.584 -0.227 0.000 1.040 97 A CA -0.599 51.267 52.037 -0.285 0.000 0.697 97 A CB 0.966 19.543 19.000 -0.704 0.000 1.265 97 A HN 0.918 nan 8.150 nan 0.000 0.407 98 K N 3.101 123.388 120.400 -0.190 0.000 2.213 98 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 98 K C -2.817 173.719 176.600 -0.108 0.000 1.002 98 K CA -1.917 54.252 56.287 -0.197 0.000 0.868 98 K CB 1.244 33.449 32.500 -0.493 0.000 1.093 98 K HN 0.366 nan 8.250 nan 0.000 0.454 99 P HA -0.025 nan 4.420 nan 0.000 0.274 99 P C 0.154 177.524 177.300 0.118 0.000 1.231 99 P CA -0.488 62.682 63.100 0.117 0.000 0.790 99 P CB 0.438 32.208 31.700 0.115 0.000 0.951 100 W N 2.048 123.287 121.300 -0.102 0.000 2.358 100 W HA -0.112 4.547 4.660 -0.001 0.000 0.303 100 W C -0.415 175.889 176.519 -0.359 0.000 1.208 100 W CA 1.560 58.720 57.345 -0.307 0.000 1.274 100 W CB -0.290 28.834 29.460 -0.559 0.000 1.138 100 W HN 0.314 nan 8.180 nan 0.000 0.515 101 Y N 0.081 120.554 120.300 0.288 0.000 2.377 101 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 101 Y C -1.284 174.559 175.900 -0.095 0.000 1.011 101 Y CA -3.095 55.057 58.100 0.088 0.000 1.093 101 Y CB 0.316 38.708 38.460 -0.114 0.000 1.201 101 Y HN -0.278 nan 8.280 nan 0.000 0.455 102 P HA -0.153 nan 4.420 nan 0.000 0.222 102 P C 0.871 178.150 177.300 -0.036 0.000 1.147 102 P CA 1.376 64.291 63.100 -0.308 0.000 0.790 102 P CB -0.070 31.318 31.700 -0.519 0.000 0.780 103 F N -3.230 116.722 119.950 0.004 0.000 2.749 103 F HA 0.355 4.883 4.527 0.001 0.000 0.300 103 F C 0.763 176.574 175.800 0.018 0.000 1.103 103 F CA -0.394 57.608 58.000 0.002 0.000 1.342 103 F CB -0.982 38.012 39.000 -0.010 0.000 1.098 103 F HN -0.312 nan 8.300 nan 0.000 0.586 104 M N 1.910 121.206 119.600 -0.506 0.000 2.264 104 M HA 0.387 4.866 4.480 -0.000 0.000 0.340 104 M C 0.618 176.830 176.300 -0.146 0.000 1.420 104 M CA -0.038 55.029 55.300 -0.389 0.000 1.254 104 M CB 1.164 33.533 32.600 -0.385 0.000 1.575 104 M HN 0.359 nan 8.290 nan 0.000 0.452 105 A N 1.781 124.502 122.820 -0.165 0.000 2.419 105 A HA 0.251 4.571 4.320 -0.000 0.000 0.233 105 A C 0.834 178.304 177.584 -0.190 0.000 1.217 105 A CA -0.174 51.822 52.037 -0.068 0.000 0.944 105 A CB 0.333 19.394 19.000 0.102 0.000 1.025 105 A HN 0.696 nan 8.150 nan 0.000 0.524 106 S N -0.080 115.312 115.700 -0.513 0.000 2.694 106 S HA 0.462 4.932 4.470 -0.000 0.000 0.278 106 S C 0.128 174.058 174.600 -1.117 0.000 1.152 106 S CA -0.752 56.985 58.200 -0.772 0.000 1.010 106 S CB 0.603 63.349 63.200 -0.757 0.000 1.104 106 S HN 0.369 nan 8.310 nan 0.000 0.547 107 K N -0.180 119.137 120.400 -1.804 0.000 2.436 107 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 107 K C 1.075 177.264 176.600 -0.684 0.000 0.999 107 K CA 0.952 56.270 56.287 -1.616 0.000 0.980 107 K CB -0.399 31.457 32.500 -1.073 0.000 0.919 107 K HN 1.187 nan 8.250 nan 0.000 0.484 108 G N 2.205 110.749 108.800 -0.426 0.000 2.136 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 108 G C -0.164 174.609 174.900 -0.211 0.000 0.989 108 G CA 0.325 45.264 45.100 -0.268 0.000 0.682 108 G HN 0.607 nan 8.290 nan 0.000 0.522 109 S N 0.285 115.882 115.700 -0.171 0.000 2.537 109 S HA 0.288 4.757 4.470 -0.000 0.000 0.286 109 S C 0.595 175.222 174.600 0.046 0.000 1.299 109 S CA -0.010 58.161 58.200 -0.049 0.000 1.067 109 S CB 1.286 64.497 63.200 0.018 0.000 0.864 109 S HN 0.533 nan 8.310 nan 0.000 0.494 110 E N 3.042 123.271 120.200 0.050 0.000 2.415 110 E HA 0.023 4.373 4.350 -0.000 0.000 0.260 110 E C -0.858 175.944 176.600 0.336 0.000 1.016 110 E CA 0.064 56.517 56.400 0.088 0.000 0.924 110 E CB 0.312 30.033 29.700 0.036 0.000 0.961 110 E HN 0.498 nan 8.360 nan 0.000 0.459 111 F N 3.659 123.657 119.950 0.081 0.000 2.443 111 F HA -0.008 4.519 4.527 -0.001 0.000 0.353 111 F C 1.350 177.277 175.800 0.211 0.000 1.101 111 F CA -0.788 57.295 58.000 0.139 0.000 1.226 111 F CB 0.939 39.998 39.000 0.100 0.000 1.140 111 F HN 0.640 nan 8.300 nan 0.000 0.557 112 D N 2.042 122.586 120.400 0.240 0.000 2.652 112 D HA 0.046 4.686 4.640 -0.000 0.000 0.261 112 D C -0.725 175.363 176.300 -0.353 0.000 1.024 112 D CA 1.219 55.154 54.000 -0.109 0.000 0.958 112 D CB 0.300 40.946 40.800 -0.256 0.000 1.113 112 D HN 0.339 nan 8.370 nan 0.000 0.471 113 Y N -1.768 118.460 120.300 -0.119 0.000 2.581 113 Y HA 0.486 5.036 4.550 -0.001 0.000 0.345 113 Y C -0.878 174.991 175.900 -0.052 0.000 1.036 113 Y CA -1.254 56.678 58.100 -0.280 0.000 1.042 113 Y CB 1.593 39.805 38.460 -0.414 0.000 1.289 113 Y HN 0.029 nan 8.280 nan 0.000 0.471 114 W N -0.544 120.738 121.300 -0.030 0.000 3.075 114 W HA 0.851 5.511 4.660 -0.001 0.000 0.334 114 W C -0.519 176.020 176.519 0.033 0.000 1.243 114 W CA -1.740 55.554 57.345 -0.085 0.000 1.170 114 W CB 0.533 29.895 29.460 -0.165 0.000 1.452 114 W HN 0.750 nan 8.180 nan 0.000 0.572 115 G N 0.032 108.994 108.800 0.269 0.000 2.563 115 G HA2 0.323 4.283 3.960 -0.000 0.000 0.283 115 G HA3 0.323 4.283 3.960 -0.000 0.000 0.283 115 G C 0.376 175.487 174.900 0.352 0.000 1.309 115 G CA -0.236 44.978 45.100 0.190 0.000 1.022 115 G HN 0.813 nan 8.290 nan 0.000 0.501 116 Q N -1.163 118.769 119.800 0.220 0.000 2.435 116 Q HA 0.345 4.685 4.340 -0.000 0.000 0.207 116 Q C 0.970 177.098 176.000 0.213 0.000 0.956 116 Q CA 0.530 56.480 55.803 0.246 0.000 0.917 116 Q CB -0.035 28.777 28.738 0.124 0.000 0.997 116 Q HN 1.435 nan 8.270 nan 0.000 0.497 117 G N 0.135 108.973 108.800 0.063 0.000 2.690 117 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.686 117 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.686 117 G C -0.942 173.874 174.900 -0.139 0.000 1.277 117 G CA -0.241 44.659 45.100 -0.334 0.000 0.799 117 G HN 0.256 nan 8.290 nan 0.000 0.613 118 T N 0.853 115.340 114.554 -0.112 0.000 2.881 118 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 118 T C 0.127 174.833 174.700 0.010 0.000 1.000 118 T CA -0.560 61.529 62.100 -0.018 0.000 0.978 118 T CB 1.060 69.943 68.868 0.025 0.000 0.997 118 T HN 0.997 nan 8.240 nan 0.000 0.443 119 L N 5.891 127.122 121.223 0.013 0.000 2.360 119 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 119 L C -0.807 176.092 176.870 0.049 0.000 1.121 119 L CA -0.358 54.508 54.840 0.043 0.000 0.845 119 L CB 0.756 42.833 42.059 0.030 0.000 1.143 119 L HN 0.450 nan 8.230 nan 0.000 0.452 120 V N 4.176 124.158 119.914 0.113 0.000 2.384 120 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 120 V C -0.018 176.128 176.094 0.087 0.000 1.020 120 V CA -0.427 61.909 62.300 0.060 0.000 0.850 120 V CB 1.882 33.705 31.823 -0.000 0.000 0.987 120 V HN 0.774 nan 8.190 nan 0.000 0.436 121 T N 4.685 119.263 114.554 0.041 0.000 2.786 121 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 121 T C -0.448 174.270 174.700 0.030 0.000 0.992 121 T CA -0.380 61.746 62.100 0.044 0.000 0.954 121 T CB 1.532 70.419 68.868 0.031 0.000 0.934 121 T HN 0.317 nan 8.240 nan 0.000 0.440 122 V N 3.955 123.895 119.914 0.043 0.000 2.378 122 V HA 0.860 4.980 4.120 -0.000 0.000 0.288 122 V C -0.079 176.033 176.094 0.029 0.000 1.016 122 V CA -0.529 61.791 62.300 0.034 0.000 0.840 122 V CB 0.922 32.775 31.823 0.050 0.000 0.994 122 V HN 1.133 nan 8.190 nan 0.000 0.431 123 S N 2.721 118.433 115.700 0.019 0.000 2.645 123 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 123 S C -0.491 174.116 174.600 0.011 0.000 1.110 123 S CA -0.765 57.445 58.200 0.017 0.000 0.823 123 S CB 1.127 64.338 63.200 0.019 0.000 1.091 123 S HN 0.499 nan 8.310 nan 0.000 0.466 124 S N 0.000 115.706 115.700 0.010 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.204 58.200 0.007 0.000 1.107 124 S CB 0.000 63.204 63.200 0.007 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517