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 1mg3_1_N DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHCSIDGNIC DCSGGSLTNC PPGTKLATAS DATA SEQUENCE XVASCYNPTD GQSYLIAYRD CCGYNVSGRC PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWCFGAEDDA MTYHCTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.031 0.000 1.109 7 T CA 0.000 62.116 62.100 0.027 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 1.873 122.293 120.400 0.034 0.000 2.313 8 D HA 0.408 5.048 4.640 0.000 0.000 0.239 8 D C -0.720 175.611 176.300 0.051 0.000 1.142 8 D CA -2.296 51.726 54.000 0.036 0.000 0.847 8 D CB 1.493 42.312 40.800 0.032 0.000 1.082 8 D HN 0.320 nan 8.370 nan 0.000 0.480 9 P HA -0.083 nan 4.420 nan 0.000 0.218 9 P C 0.924 178.262 177.300 0.064 0.000 1.149 9 P CA 0.671 63.807 63.100 0.060 0.000 0.817 9 P CB 0.532 32.258 31.700 0.044 0.000 0.785 10 R N -0.274 120.256 120.500 0.050 0.000 2.240 10 R HA 0.265 4.605 4.340 0.000 0.000 0.203 10 R C 1.256 177.589 176.300 0.056 0.000 1.011 10 R CA 0.067 56.195 56.100 0.047 0.000 1.007 10 R CB -0.247 30.072 30.300 0.033 0.000 0.911 10 R HN 0.148 nan 8.270 nan 0.000 0.468 11 A N 1.935 124.791 122.820 0.060 0.000 2.425 11 A HA 0.050 4.370 4.320 0.000 0.000 0.242 11 A C -0.014 177.625 177.584 0.093 0.000 1.077 11 A CA -0.259 51.815 52.037 0.061 0.000 0.781 11 A CB 0.212 19.242 19.000 0.049 0.000 1.020 11 A HN 0.170 nan 8.150 nan 0.000 0.494 12 K N 0.513 120.964 120.400 0.086 0.000 2.527 12 K HA -0.067 4.253 4.320 0.000 0.000 0.278 12 K C -0.631 176.080 176.600 0.185 0.000 0.981 12 K CA 0.132 56.493 56.287 0.124 0.000 1.009 12 K CB 0.255 32.806 32.500 0.085 0.000 0.895 12 K HN 0.653 nan 8.250 nan 0.000 0.493 13 W N 4.878 126.200 121.300 0.036 0.000 2.368 13 W HA 0.209 4.869 4.660 0.000 0.000 0.316 13 W C -1.048 175.511 176.519 0.068 0.000 1.375 13 W CA -0.333 57.045 57.345 0.056 0.000 1.261 13 W CB 0.606 30.105 29.460 0.066 0.000 1.298 13 W HN 0.141 nan 8.180 nan 0.000 0.539 14 V N 10.153 129.858 119.914 -0.349 0.000 2.293 14 V HA 0.242 4.362 4.120 0.000 0.000 0.275 14 V C -1.501 174.201 176.094 -0.654 0.000 1.021 14 V CA -1.862 60.238 62.300 -0.333 0.000 0.815 14 V CB 0.526 32.243 31.823 -0.177 0.000 1.025 14 V HN 0.442 nan 8.190 nan 0.000 0.448 15 P HA 0.325 nan 4.420 nan 0.000 0.272 15 P C -1.117 176.045 177.300 -0.229 0.000 1.223 15 P CA -0.278 62.441 63.100 -0.635 0.000 0.784 15 P CB 1.195 32.776 31.700 -0.199 0.000 0.923 16 Q N -0.036 119.699 119.800 -0.108 0.000 2.421 16 Q HA 0.560 4.901 4.340 0.000 0.000 0.280 16 Q C -1.351 174.770 176.000 0.201 0.000 1.085 16 Q CA -0.612 55.206 55.803 0.025 0.000 0.807 16 Q CB 1.195 29.952 28.738 0.031 0.000 1.405 16 Q HN 0.194 nan 8.270 nan 0.000 0.419 17 D N 0.356 120.878 120.400 0.202 0.000 2.963 17 D HA 0.264 4.904 4.640 0.000 0.000 0.361 17 D C -0.719 175.757 176.300 0.294 0.000 1.317 17 D CA -0.143 54.083 54.000 0.377 0.000 0.832 17 D CB -0.145 40.739 40.800 0.139 0.000 1.135 17 D HN 0.711 nan 8.370 nan 0.000 0.476 18 N N -0.671 118.184 118.700 0.258 0.000 2.036 18 N HA 0.133 4.873 4.740 0.000 0.000 0.228 18 N C -0.935 174.608 175.510 0.055 0.000 1.368 18 N CA -0.405 52.718 53.050 0.123 0.000 0.846 18 N CB 0.716 39.248 38.487 0.076 0.000 1.145 18 N HN -0.034 nan 8.380 nan 0.000 0.502 19 D N 0.855 121.278 120.400 0.039 0.000 2.354 19 D HA 0.114 4.754 4.640 0.000 0.000 0.230 19 D C 0.437 176.604 176.300 -0.221 0.000 1.361 19 D CA -0.536 53.425 54.000 -0.064 0.000 0.992 19 D CB 0.979 41.786 40.800 0.012 0.000 1.409 19 D HN 0.236 nan 8.370 nan 0.000 0.573 20 I N 0.245 120.518 120.570 -0.494 0.000 3.334 20 I HA 0.035 4.205 4.170 0.000 0.000 0.282 20 I C 0.911 176.983 176.117 -0.075 0.000 1.313 20 I CA 0.598 61.480 61.300 -0.696 0.000 1.396 20 I CB 0.099 37.666 38.000 -0.720 0.000 1.054 20 I HN 0.182 nan 8.210 nan 0.000 0.495 21 Q N 1.475 121.258 119.800 -0.028 0.000 2.319 21 Q HA 0.404 4.744 4.340 0.000 0.000 0.202 21 Q C 0.648 176.696 176.000 0.079 0.000 0.896 21 Q CA -0.047 55.777 55.803 0.035 0.000 0.942 21 Q CB 0.747 29.486 28.738 0.002 0.000 1.083 21 Q HN 0.684 nan 8.270 nan 0.000 0.510 22 A N -0.399 122.501 122.820 0.133 0.000 2.303 22 A HA 0.206 4.526 4.320 0.000 0.000 0.317 22 A C 0.793 178.550 177.584 0.289 0.000 1.149 22 A CA -0.625 51.510 52.037 0.163 0.000 0.822 22 A CB 0.798 19.881 19.000 0.138 0.000 1.131 22 A HN 0.386 nan 8.150 nan 0.000 0.493 23 c N 0.591 119.336 118.600 0.242 0.000 2.456 23 c HA -0.031 4.539 4.570 0.000 0.000 0.279 23 c C 1.537 175.936 174.090 0.515 0.000 1.427 23 c CA 0.950 57.474 56.329 0.325 0.000 1.778 23 c CB -1.188 41.460 42.510 0.230 0.000 1.842 23 c HN 0.894 nan 8.230 nan 0.000 0.531 24 D N -0.957 119.646 120.400 0.339 0.000 2.325 24 D HA -0.051 4.589 4.640 0.000 0.000 0.225 24 D C 0.331 176.703 176.300 0.120 0.000 1.096 24 D CA -0.342 53.724 54.000 0.110 0.000 0.844 24 D CB -0.669 40.041 40.800 -0.151 0.000 0.925 24 D HN 0.502 nan 8.370 nan 0.000 0.513 25 Y N 2.655 123.104 120.300 0.249 0.000 2.526 25 Y HA 0.047 4.597 4.550 0.000 0.000 0.330 25 Y C 1.716 177.752 175.900 0.226 0.000 1.156 25 Y CA -1.266 56.913 58.100 0.131 0.000 1.419 25 Y CB 0.507 38.961 38.460 -0.011 0.000 1.250 25 Y HN 0.130 nan 8.280 nan 0.000 0.540 26 W N 6.472 127.479 121.300 -0.488 0.000 2.313 26 W HA -0.228 4.432 4.660 0.000 0.000 0.293 26 W C 0.693 177.135 176.519 -0.128 0.000 1.216 26 W CA 1.714 58.951 57.345 -0.180 0.000 1.223 26 W CB -0.426 28.863 29.460 -0.285 0.000 1.138 26 W HN 0.594 nan 8.180 nan 0.000 0.535 27 R N 0.071 119.674 120.500 -1.494 0.000 2.307 27 R HA -0.054 4.287 4.340 0.000 0.000 0.199 27 R C 1.013 177.191 176.300 -0.202 0.000 1.000 27 R CA 0.731 56.195 56.100 -1.059 0.000 1.023 27 R CB -0.741 28.828 30.300 -1.218 0.000 0.908 27 R HN 0.356 nan 8.270 nan 0.000 0.473 28 H N 0.294 119.425 119.070 0.102 0.000 2.524 28 H HA 0.049 4.605 4.556 0.000 0.000 0.280 28 H C 1.973 177.290 175.328 -0.020 0.000 1.018 28 H CA -0.437 55.749 56.048 0.230 0.000 1.165 28 H CB -0.454 29.485 29.762 0.294 0.000 1.411 28 H HN 0.301 nan 8.280 nan 0.000 0.569 29 C N -0.521 118.705 119.300 -0.123 0.000 2.400 29 C HA -0.012 4.448 4.460 0.000 0.000 0.291 29 C C 1.687 176.334 174.990 -0.571 0.000 1.372 29 C CA 0.910 59.372 59.018 -0.927 0.000 1.800 29 C CB -0.788 26.586 27.740 -0.610 0.000 1.869 29 C HN 0.396 nan 8.230 nan 0.000 0.533 30 S N -0.834 114.684 115.700 -0.305 0.000 2.949 30 S HA 0.426 4.896 4.470 0.000 0.000 0.246 30 S C -0.284 173.774 174.600 -0.904 0.000 0.899 30 S CA -0.540 57.396 58.200 -0.439 0.000 1.091 30 S CB -0.457 62.637 63.200 -0.176 0.000 1.199 30 S HN 0.613 nan 8.310 nan 0.000 0.507 31 I N 1.742 121.877 120.570 -0.725 0.000 2.532 31 I HA 0.494 4.664 4.170 0.000 0.000 0.292 31 I C -0.883 175.028 176.117 -0.342 0.000 1.014 31 I CA -0.189 60.720 61.300 -0.652 0.000 1.340 31 I CB 1.038 38.907 38.000 -0.218 0.000 1.422 31 I HN 0.198 nan 8.210 nan 0.000 0.528 32 D N 4.637 124.882 120.400 -0.259 0.000 2.757 32 D HA 0.669 5.309 4.640 0.000 0.000 0.249 32 D C -0.133 176.056 176.300 -0.185 0.000 1.168 32 D CA 0.668 54.547 54.000 -0.202 0.000 0.870 32 D CB 1.647 42.320 40.800 -0.211 0.000 1.411 32 D HN 0.888 nan 8.370 nan 0.000 0.525 33 G N 3.690 112.410 108.800 -0.134 0.000 2.541 33 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 33 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 33 G C -1.071 173.884 174.900 0.091 0.000 1.191 33 G CA -0.660 44.422 45.100 -0.029 0.000 1.217 33 G HN 0.609 nan 8.290 nan 0.000 0.566 34 N N 0.164 118.986 118.700 0.203 0.000 2.240 34 N HA 0.535 5.275 4.740 0.000 0.000 0.302 34 N C -0.666 174.831 175.510 -0.021 0.000 1.106 34 N CA -0.624 52.447 53.050 0.035 0.000 0.778 34 N CB 2.304 40.774 38.487 -0.029 0.000 1.431 34 N HN 0.480 nan 8.380 nan 0.000 0.479 35 I N 1.654 122.180 120.570 -0.074 0.000 2.421 35 I HA 0.023 4.194 4.170 0.000 0.000 0.291 35 I C 1.560 177.648 176.117 -0.049 0.000 1.089 35 I CA -0.467 60.782 61.300 -0.084 0.000 1.354 35 I CB 0.155 38.087 38.000 -0.113 0.000 1.413 35 I HN 0.587 nan 8.210 nan 0.000 0.513 36 C N 3.665 122.948 119.300 -0.028 0.000 2.396 36 C HA -0.236 4.224 4.460 0.000 0.000 0.277 36 C C 2.338 177.324 174.990 -0.007 0.000 1.231 36 C CA 1.350 60.353 59.018 -0.024 0.000 1.775 36 C CB -1.018 26.724 27.740 0.004 0.000 2.036 36 C HN 0.888 nan 8.230 nan 0.000 0.484 37 D N -0.708 119.693 120.400 0.002 0.000 2.393 37 D HA -0.121 4.519 4.640 0.000 0.000 0.220 37 D C 1.402 177.699 176.300 -0.005 0.000 0.974 37 D CA 0.901 54.900 54.000 -0.002 0.000 0.931 37 D CB -0.147 40.650 40.800 -0.006 0.000 0.889 37 D HN 0.556 nan 8.370 nan 0.000 0.512 38 C N -0.421 118.873 119.300 -0.010 0.000 2.855 38 C HA 0.297 4.757 4.460 0.000 0.000 0.279 38 C C 1.403 176.395 174.990 0.003 0.000 1.270 38 C CA 0.282 59.295 59.018 -0.009 0.000 1.702 38 C CB -1.043 26.686 27.740 -0.018 0.000 1.949 38 C HN 0.410 nan 8.230 nan 0.000 0.618 39 S N -1.190 114.521 115.700 0.019 0.000 3.031 39 S HA 0.488 4.958 4.470 0.000 0.000 0.253 39 S C 0.856 175.510 174.600 0.090 0.000 0.996 39 S CA 0.637 58.881 58.200 0.073 0.000 1.098 39 S CB 0.087 63.358 63.200 0.118 0.000 1.042 39 S HN 0.833 nan 8.310 nan 0.000 0.593 40 G N -0.058 108.768 108.800 0.043 0.000 2.211 40 G HA2 -0.006 3.954 3.960 0.000 0.000 0.201 40 G HA3 -0.006 3.954 3.960 0.000 0.000 0.201 40 G C 0.540 175.443 174.900 0.006 0.000 0.997 40 G CA -0.121 44.994 45.100 0.026 0.000 0.652 40 G HN 1.082 nan 8.290 nan 0.000 0.500 41 G N -0.142 108.663 108.800 0.009 0.000 2.606 41 G HA2 0.842 4.802 3.960 0.000 0.000 0.262 41 G HA3 0.842 4.802 3.960 0.000 0.000 0.262 41 G C 0.333 175.231 174.900 -0.003 0.000 1.394 41 G CA 0.843 45.942 45.100 -0.003 0.000 1.044 41 G HN 1.651 nan 8.290 nan 0.000 0.553 42 S N -2.084 113.614 115.700 -0.004 0.000 2.806 42 S HA 0.400 4.871 4.470 0.000 0.000 0.306 42 S C 1.207 175.810 174.600 0.004 0.000 1.167 42 S CA -0.611 57.585 58.200 -0.006 0.000 0.847 42 S CB 1.109 64.302 63.200 -0.012 0.000 1.216 42 S HN 0.510 nan 8.310 nan 0.000 0.532 43 L N 0.890 122.110 121.223 -0.005 0.000 2.089 43 L HA -0.105 4.236 4.340 0.000 0.000 0.213 43 L C 1.876 178.759 176.870 0.023 0.000 1.079 43 L CA 2.412 57.260 54.840 0.014 0.000 0.758 43 L CB -0.712 41.332 42.059 -0.025 0.000 0.891 43 L HN 1.089 nan 8.230 nan 0.000 0.433 44 T N -4.918 109.637 114.554 0.001 0.000 3.170 44 T HA 0.242 4.592 4.350 0.000 0.000 0.288 44 T C 0.091 174.788 174.700 -0.005 0.000 0.992 44 T CA -0.550 61.547 62.100 -0.005 0.000 0.909 44 T CB -0.091 68.765 68.868 -0.021 0.000 1.133 44 T HN 0.223 nan 8.240 nan 0.000 0.530 45 N N -0.180 118.518 118.700 -0.003 0.000 2.229 45 N HA 0.596 5.336 4.740 0.000 0.000 0.298 45 N C -1.047 174.456 175.510 -0.012 0.000 1.114 45 N CA -0.757 52.287 53.050 -0.010 0.000 0.776 45 N CB 1.634 40.111 38.487 -0.015 0.000 1.501 45 N HN 0.150 nan 8.380 nan 0.000 0.474 46 C N 1.633 120.918 119.300 -0.025 0.000 2.657 46 C HA 0.372 4.832 4.460 0.000 0.000 0.404 46 C C -1.840 173.113 174.990 -0.061 0.000 1.291 46 C CA -0.641 58.352 59.018 -0.042 0.000 2.218 46 C CB -0.153 27.547 27.740 -0.067 0.000 2.687 46 C HN 0.572 nan 8.230 nan 0.000 0.634 47 P HA 0.287 nan 4.420 nan 0.000 0.276 47 P C -2.579 174.618 177.300 -0.172 0.000 1.244 47 P CA -1.034 62.012 63.100 -0.091 0.000 0.801 47 P CB -0.128 31.544 31.700 -0.046 0.000 1.006 48 P HA 0.002 nan 4.420 nan 0.000 0.263 48 P C 1.025 178.197 177.300 -0.213 0.000 1.175 48 P CA 1.515 64.543 63.100 -0.119 0.000 0.761 48 P CB -0.057 31.613 31.700 -0.051 0.000 0.794 49 G N 1.433 110.121 108.800 -0.186 0.000 2.253 49 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 49 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 49 G C 0.455 175.100 174.900 -0.425 0.000 0.998 49 G CA 0.494 45.470 45.100 -0.207 0.000 0.621 49 G HN 0.831 nan 8.290 nan 0.000 0.524 50 T N -1.082 113.120 114.554 -0.586 0.000 2.847 50 T HA 0.681 5.031 4.350 0.000 0.000 0.279 50 T C -0.197 174.355 174.700 -0.247 0.000 0.984 50 T CA -0.325 61.441 62.100 -0.556 0.000 0.988 50 T CB 1.957 70.477 68.868 -0.580 0.000 1.040 50 T HN 0.167 nan 8.240 nan 0.000 0.528 51 K N 1.422 121.723 120.400 -0.164 0.000 2.274 51 K HA 0.481 4.801 4.320 0.000 0.000 0.262 51 K C -0.866 175.703 176.600 -0.052 0.000 0.961 51 K CA -1.059 55.180 56.287 -0.080 0.000 0.833 51 K CB 1.599 34.072 32.500 -0.044 0.000 1.102 51 K HN 0.597 nan 8.250 nan 0.000 0.436 52 L N 2.606 123.810 121.223 -0.032 0.000 2.278 52 L HA 0.360 4.700 4.340 0.000 0.000 0.287 52 L C -0.140 176.742 176.870 0.020 0.000 1.072 52 L CA -0.143 54.692 54.840 -0.008 0.000 0.819 52 L CB 0.431 42.484 42.059 -0.011 0.000 1.176 52 L HN 0.765 nan 8.230 nan 0.000 0.435 53 A N 3.391 126.238 122.820 0.044 0.000 2.386 53 A HA 0.481 4.801 4.320 0.000 0.000 0.248 53 A C 1.137 178.764 177.584 0.072 0.000 1.082 53 A CA 0.305 52.389 52.037 0.078 0.000 0.789 53 A CB 0.130 19.203 19.000 0.121 0.000 1.025 53 A HN 0.947 nan 8.150 nan 0.000 0.490 54 T N -0.781 113.825 114.554 0.087 0.000 3.004 54 T HA 0.439 4.789 4.350 0.000 0.000 0.243 54 T C 1.017 175.741 174.700 0.040 0.000 1.020 54 T CA 0.749 62.881 62.100 0.054 0.000 1.145 54 T CB -0.553 68.347 68.868 0.052 0.000 0.876 54 T HN 1.216 nan 8.240 nan 0.000 0.449 55 A N 1.493 124.368 122.820 0.092 0.000 2.272 55 A HA 0.773 5.093 4.320 0.000 0.000 0.275 55 A C 0.499 178.047 177.584 -0.061 0.000 1.096 55 A CA 0.047 52.095 52.037 0.018 0.000 0.822 55 A CB 0.388 19.470 19.000 0.136 0.000 1.088 55 A HN 1.332 nan 8.150 nan 0.000 0.495 59 A N 0.222 123.232 122.820 0.317 0.000 2.590 59 A HA 0.830 5.150 4.320 0.000 0.000 0.296 59 A C -0.667 177.038 177.584 0.201 0.000 1.050 59 A CA 0.236 52.453 52.037 0.300 0.000 0.697 59 A CB 1.247 20.445 19.000 0.331 0.000 1.277 59 A HN 2.265 nan 8.150 nan 0.000 0.411 60 S N 0.602 116.393 115.700 0.151 0.000 2.411 60 S HA 0.495 4.965 4.470 0.000 0.000 0.294 60 S C -0.208 174.512 174.600 0.201 0.000 1.115 60 S CA -0.304 57.988 58.200 0.154 0.000 1.071 60 S CB -0.929 62.329 63.200 0.097 0.000 0.967 60 S HN 0.917 nan 8.310 nan 0.000 0.488 61 C N 5.781 125.257 119.300 0.293 0.000 2.329 61 C HA 0.427 4.887 4.460 0.000 0.000 0.329 61 C C -0.170 175.151 174.990 0.553 0.000 1.275 61 C CA -1.072 58.195 59.018 0.415 0.000 1.726 61 C CB -0.556 27.426 27.740 0.403 0.000 2.291 61 C HN 0.877 nan 8.230 nan 0.000 0.514 62 Y N 3.392 123.910 120.300 0.363 0.000 2.335 62 Y HA 0.299 4.849 4.550 0.000 0.000 0.331 62 Y C 0.339 176.289 175.900 0.084 0.000 1.094 62 Y CA 0.119 58.340 58.100 0.202 0.000 1.253 62 Y CB 0.336 38.880 38.460 0.139 0.000 1.203 62 Y HN 0.736 nan 8.280 nan 0.000 0.508 63 N N 8.720 126.882 118.700 -0.896 0.000 2.527 63 N HA 0.244 4.984 4.740 0.000 0.000 0.236 63 N C -2.072 172.675 175.510 -1.271 0.000 0.999 63 N CA -2.553 49.641 53.050 -1.427 0.000 0.935 63 N CB 1.334 38.825 38.487 -1.659 0.000 1.132 63 N HN 0.448 nan 8.380 nan 0.000 0.511 64 P HA -0.107 nan 4.420 nan 0.000 0.221 64 P C 0.921 177.997 177.300 -0.374 0.000 1.145 64 P CA 1.108 63.910 63.100 -0.496 0.000 0.795 64 P CB 0.436 32.027 31.700 -0.181 0.000 0.775 65 T N 0.924 115.208 114.554 -0.450 0.000 2.701 65 T HA -0.111 4.239 4.350 0.000 0.000 0.263 65 T C 1.087 175.646 174.700 -0.236 0.000 1.040 65 T CA 2.090 64.019 62.100 -0.286 0.000 1.147 65 T CB -0.630 68.074 68.868 -0.274 0.000 0.865 65 T HN 0.360 nan 8.240 nan 0.000 0.426 66 D N -0.676 119.549 120.400 -0.293 0.000 2.431 66 D HA 0.309 4.949 4.640 0.000 0.000 0.213 66 D C 1.315 177.509 176.300 -0.176 0.000 1.130 66 D CA 0.454 54.348 54.000 -0.175 0.000 0.834 66 D CB -0.527 40.212 40.800 -0.101 0.000 0.985 66 D HN 0.376 nan 8.370 nan 0.000 0.504 67 G N -0.025 108.593 108.800 -0.302 0.000 2.186 67 G HA2 -0.315 3.645 3.960 0.000 0.000 0.266 67 G HA3 -0.315 3.645 3.960 0.000 0.000 0.266 67 G C 0.175 175.022 174.900 -0.088 0.000 0.982 67 G CA 0.424 45.419 45.100 -0.176 0.000 0.670 67 G HN 0.387 nan 8.290 nan 0.000 0.533 68 Q N -0.152 119.520 119.800 -0.214 0.000 2.193 68 Q HA 0.693 5.033 4.340 0.000 0.000 0.246 68 Q C -0.163 175.716 176.000 -0.203 0.000 0.959 68 Q CA -0.285 55.399 55.803 -0.198 0.000 0.904 68 Q CB 1.684 30.227 28.738 -0.325 0.000 1.238 68 Q HN 0.221 nan 8.270 nan 0.000 0.469 69 S N 0.746 116.313 115.700 -0.222 0.000 2.473 69 S HA 0.637 5.108 4.470 0.000 0.000 0.307 69 S C -1.171 173.311 174.600 -0.197 0.000 1.094 69 S CA -0.526 57.664 58.200 -0.016 0.000 1.070 69 S CB 0.451 63.712 63.200 0.102 0.000 1.019 69 S HN 0.312 nan 8.310 nan 0.000 0.480 70 Y N 1.046 121.460 120.300 0.189 0.000 2.509 70 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 70 Y C -0.263 175.718 175.900 0.136 0.000 1.038 70 Y CA -1.295 56.909 58.100 0.173 0.000 1.089 70 Y CB 0.810 39.424 38.460 0.256 0.000 1.241 70 Y HN 0.468 nan 8.280 nan 0.000 0.468 71 L N 3.873 125.228 121.223 0.219 0.000 2.265 71 L HA 0.430 4.770 4.340 0.000 0.000 0.288 71 L C -1.072 175.817 176.870 0.032 0.000 1.058 71 L CA -0.199 54.712 54.840 0.118 0.000 0.809 71 L CB -0.095 42.013 42.059 0.082 0.000 1.179 71 L HN 0.379 nan 8.230 nan 0.000 0.429 72 I N 5.033 125.560 120.570 -0.071 0.000 2.359 72 I HA 0.401 4.571 4.170 0.000 0.000 0.294 72 I C 0.359 176.224 176.117 -0.419 0.000 0.987 72 I CA -0.591 60.510 61.300 -0.331 0.000 1.225 72 I CB 1.261 38.900 38.000 -0.600 0.000 1.366 72 I HN 0.702 nan 8.210 nan 0.000 0.466 73 A N 7.008 129.608 122.820 -0.366 0.000 2.444 73 A HA 0.421 4.741 4.320 0.000 0.000 0.332 73 A C -0.837 176.593 177.584 -0.256 0.000 1.430 73 A CA -0.446 51.438 52.037 -0.255 0.000 0.975 73 A CB -0.429 18.477 19.000 -0.157 0.000 1.147 73 A HN 0.522 nan 8.150 nan 0.000 0.524 74 Y N 2.752 123.035 120.300 -0.028 0.000 2.518 74 Y HA 0.086 4.636 4.550 0.000 0.000 0.337 74 Y C 1.188 177.122 175.900 0.055 0.000 1.261 74 Y CA 0.362 58.481 58.100 0.031 0.000 1.856 74 Y CB -0.302 38.199 38.460 0.069 0.000 1.798 74 Y HN 0.533 nan 8.280 nan 0.000 0.440 75 R N 1.395 121.975 120.500 0.134 0.000 2.441 75 R HA 0.160 4.500 4.340 0.000 0.000 0.284 75 R C -0.576 175.838 176.300 0.191 0.000 1.070 75 R CA -0.599 55.583 56.100 0.137 0.000 1.047 75 R CB 0.715 31.052 30.300 0.061 0.000 1.016 75 R HN 0.397 nan 8.270 nan 0.000 0.477 76 D N 0.958 121.491 120.400 0.220 0.000 2.229 76 D HA 0.194 4.834 4.640 0.000 0.000 0.249 76 D C -0.423 175.932 176.300 0.091 0.000 1.027 76 D CA -0.285 53.841 54.000 0.210 0.000 0.923 76 D CB 1.529 42.515 40.800 0.311 0.000 1.174 76 D HN 0.414 nan 8.370 nan 0.000 0.443 77 C N 2.017 121.328 119.300 0.018 0.000 2.273 77 C HA 0.570 5.030 4.460 0.000 0.000 0.328 77 C C 0.534 175.491 174.990 -0.056 0.000 1.275 77 C CA -0.749 58.250 59.018 -0.031 0.000 1.704 77 C CB -0.691 27.030 27.740 -0.031 0.000 2.326 77 C HN 0.564 nan 8.230 nan 0.000 0.517 78 C N 0.832 120.099 119.300 -0.056 0.000 3.028 78 C HA 0.953 5.413 4.460 0.000 0.000 0.338 78 C C 1.240 176.205 174.990 -0.041 0.000 1.366 78 C CA 0.392 59.391 59.018 -0.031 0.000 1.610 78 C CB 0.609 28.348 27.740 -0.001 0.000 2.063 78 C HN 1.232 nan 8.230 nan 0.000 0.463 79 G N -0.661 108.158 108.800 0.032 0.000 2.157 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.239 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.239 79 G C -0.645 174.414 174.900 0.264 0.000 0.982 79 G CA 0.439 45.592 45.100 0.088 0.000 0.650 79 G HN 0.648 nan 8.290 nan 0.000 0.527 80 Y N -0.316 119.931 120.300 -0.089 0.000 2.553 80 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 80 Y C 0.211 176.127 175.900 0.027 0.000 1.019 80 Y CA -2.153 55.884 58.100 -0.106 0.000 1.032 80 Y CB 1.486 39.699 38.460 -0.411 0.000 1.284 80 Y HN 0.135 nan 8.280 nan 0.000 0.466 81 N N 0.179 118.959 118.700 0.133 0.000 2.482 81 N HA 0.209 4.950 4.740 0.000 0.000 0.260 81 N C -0.956 174.678 175.510 0.207 0.000 1.236 81 N CA -0.128 52.992 53.050 0.117 0.000 0.938 81 N CB 0.796 39.302 38.487 0.031 0.000 1.128 81 N HN 0.354 nan 8.380 nan 0.000 0.448 82 V N 2.066 122.056 119.914 0.127 0.000 2.678 82 V HA -0.131 3.989 4.120 0.000 0.000 0.304 82 V C 1.873 177.964 176.094 -0.005 0.000 1.086 82 V CA 0.708 63.041 62.300 0.055 0.000 1.246 82 V CB -0.541 31.348 31.823 0.110 0.000 0.861 82 V HN 0.857 nan 8.190 nan 0.000 0.491 83 S N 3.153 118.700 115.700 -0.256 0.000 2.383 83 S HA -0.075 4.396 4.470 0.000 0.000 0.229 83 S C 1.843 176.410 174.600 -0.055 0.000 1.030 83 S CA 1.530 59.605 58.200 -0.208 0.000 1.002 83 S CB -0.735 62.189 63.200 -0.460 0.000 0.829 83 S HN 2.548 nan 8.310 nan 0.000 0.467 84 G N 0.953 109.724 108.800 -0.048 0.000 2.184 84 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 84 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 84 G C 0.124 175.015 174.900 -0.014 0.000 0.975 84 G CA 0.305 45.399 45.100 -0.010 0.000 0.642 84 G HN 0.647 nan 8.290 nan 0.000 0.536 85 R N -0.918 119.563 120.500 -0.032 0.000 2.514 85 R HA 0.536 4.876 4.340 0.000 0.000 0.301 85 R C 0.650 176.934 176.300 -0.027 0.000 0.962 85 R CA -0.006 56.081 56.100 -0.022 0.000 0.882 85 R CB 1.226 31.515 30.300 -0.018 0.000 1.143 85 R HN 0.691 nan 8.270 nan 0.000 0.452 86 C N 2.556 121.848 119.300 -0.013 0.000 3.442 86 C HA -0.082 4.378 4.460 0.000 0.000 0.288 86 C C -1.875 173.104 174.990 -0.018 0.000 1.238 86 C CA -0.676 58.335 59.018 -0.012 0.000 2.320 86 C CB -2.012 25.717 27.740 -0.019 0.000 1.459 86 C HN 0.621 nan 8.230 nan 0.000 0.544 87 P HA 0.610 nan 4.420 nan 0.000 0.282 87 P C -0.326 176.970 177.300 -0.006 0.000 1.249 87 P CA -0.057 63.040 63.100 -0.004 0.000 0.806 87 P CB 1.233 32.934 31.700 0.002 0.000 0.984 88 c N 2.688 121.274 118.600 -0.022 0.000 3.086 88 c HA 0.625 5.195 4.570 0.000 0.000 0.311 88 c C -0.851 173.211 174.090 -0.048 0.000 1.260 88 c CA -0.397 55.922 56.329 -0.017 0.000 1.426 88 c CB 1.557 44.050 42.510 -0.028 0.000 1.826 88 c HN 0.573 nan 8.230 nan 0.000 0.474 89 L N 4.021 125.221 121.223 -0.038 0.000 2.568 89 L HA 0.568 4.908 4.340 0.000 0.000 0.262 89 L C -1.325 175.492 176.870 -0.089 0.000 0.980 89 L CA 0.080 54.872 54.840 -0.080 0.000 0.882 89 L CB 0.540 42.560 42.059 -0.066 0.000 1.198 89 L HN 0.735 nan 8.230 nan 0.000 0.425 90 N N 1.999 120.598 118.700 -0.168 0.000 2.328 90 N HA 0.723 5.463 4.740 0.000 0.000 0.299 90 N C -0.290 175.056 175.510 -0.273 0.000 1.179 90 N CA -0.054 52.836 53.050 -0.267 0.000 0.793 90 N CB 2.232 40.436 38.487 -0.470 0.000 1.366 90 N HN 0.542 nan 8.380 nan 0.000 0.493 91 T N -2.795 111.601 114.554 -0.264 0.000 3.672 91 T HA 0.171 4.521 4.350 0.000 0.000 0.296 91 T C -0.422 174.176 174.700 -0.170 0.000 0.979 91 T CA -0.568 61.420 62.100 -0.187 0.000 1.013 91 T CB -0.013 68.785 68.868 -0.116 0.000 1.184 91 T HN 0.149 nan 8.240 nan 0.000 0.477 92 E N 1.901 121.957 120.200 -0.240 0.000 2.383 92 E HA 0.346 4.696 4.350 0.000 0.000 0.257 92 E C 1.456 177.992 176.600 -0.107 0.000 1.079 92 E CA 1.027 57.329 56.400 -0.163 0.000 0.934 92 E CB 0.253 29.833 29.700 -0.201 0.000 0.978 92 E HN 0.822 nan 8.360 nan 0.000 0.462 93 G N 3.315 112.055 108.800 -0.101 0.000 2.148 93 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 93 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 93 G C 0.301 175.118 174.900 -0.138 0.000 0.981 93 G CA 0.304 45.317 45.100 -0.144 0.000 0.670 93 G HN 0.501 nan 8.290 nan 0.000 0.528 94 E N 0.282 120.435 120.200 -0.077 0.000 2.299 94 E HA 0.387 4.737 4.350 0.000 0.000 0.272 94 E C 0.009 176.591 176.600 -0.030 0.000 1.043 94 E CA -0.221 56.166 56.400 -0.023 0.000 0.895 94 E CB 0.376 30.051 29.700 -0.042 0.000 1.011 94 E HN 0.185 nan 8.360 nan 0.000 0.432 95 L N 6.373 127.603 121.223 0.012 0.000 2.352 95 L HA 0.453 4.793 4.340 0.000 0.000 0.269 95 L C -2.052 174.764 176.870 -0.090 0.000 1.034 95 L CA -2.259 52.550 54.840 -0.052 0.000 0.806 95 L CB 0.747 42.783 42.059 -0.037 0.000 1.244 95 L HN 0.448 nan 8.230 nan 0.000 0.447 96 P HA -0.043 nan 4.420 nan 0.000 0.270 96 P C 0.975 178.153 177.300 -0.204 0.000 1.227 96 P CA -0.076 62.911 63.100 -0.188 0.000 0.788 96 P CB 0.525 32.110 31.700 -0.192 0.000 0.926 97 V N 1.968 121.857 119.914 -0.041 0.000 2.688 97 V HA -0.242 3.878 4.120 0.000 0.000 0.256 97 V C 1.452 177.578 176.094 0.054 0.000 1.084 97 V CA 1.824 64.135 62.300 0.018 0.000 1.103 97 V CB -1.525 30.326 31.823 0.047 0.000 0.688 97 V HN 0.576 nan 8.190 nan 0.000 0.480 98 Y N -0.645 119.688 120.300 0.055 0.000 2.578 98 Y HA 0.335 4.886 4.550 0.000 0.000 0.297 98 Y C 1.371 177.314 175.900 0.070 0.000 1.176 98 Y CA -0.145 57.986 58.100 0.052 0.000 1.315 98 Y CB -0.166 38.318 38.460 0.039 0.000 1.031 98 Y HN 0.044 nan 8.280 nan 0.000 0.524 99 R N 1.719 122.118 120.500 -0.168 0.000 2.782 99 R HA 0.217 4.557 4.340 0.000 0.000 0.293 99 R C -2.154 174.157 176.300 0.019 0.000 1.333 99 R CA -2.025 54.037 56.100 -0.064 0.000 1.479 99 R CB 0.112 30.334 30.300 -0.130 0.000 1.306 99 R HN 0.218 nan 8.270 nan 0.000 0.654 100 P HA -0.282 nan 4.420 nan 0.000 0.220 100 P C 1.033 178.420 177.300 0.145 0.000 1.155 100 P CA 1.535 64.745 63.100 0.183 0.000 0.880 100 P CB 0.229 32.065 31.700 0.225 0.000 0.790 101 E N -0.195 119.937 120.200 -0.113 0.000 2.339 101 E HA -0.193 4.157 4.350 0.000 0.000 0.201 101 E C 0.767 176.996 176.600 -0.617 0.000 1.015 101 E CA 1.236 57.361 56.400 -0.457 0.000 0.841 101 E CB -0.905 28.378 29.700 -0.694 0.000 0.754 101 E HN 0.337 nan 8.360 nan 0.000 0.508 102 F N 0.295 120.276 119.950 0.051 0.000 2.772 102 F HA 0.443 4.970 4.527 0.000 0.000 0.316 102 F C 0.574 176.417 175.800 0.072 0.000 1.114 102 F CA -0.458 57.569 58.000 0.045 0.000 1.191 102 F CB 0.695 39.695 39.000 0.000 0.000 1.065 102 F HN 0.003 nan 8.300 nan 0.000 0.534 103 A N 1.205 124.184 122.820 0.266 0.000 2.289 103 A HA 0.404 4.724 4.320 0.000 0.000 0.298 103 A C 0.732 178.482 177.584 0.276 0.000 1.208 103 A CA -0.451 51.709 52.037 0.206 0.000 0.845 103 A CB -0.096 18.990 19.000 0.143 0.000 1.125 103 A HN 0.559 nan 8.150 nan 0.000 0.517 104 N N 1.089 119.864 118.700 0.125 0.000 2.273 104 N HA 0.034 4.774 4.740 0.000 0.000 0.231 104 N C -0.859 174.615 175.510 -0.060 0.000 1.134 104 N CA -0.360 52.738 53.050 0.080 0.000 0.856 104 N CB 0.530 39.002 38.487 -0.024 0.000 1.068 104 N HN 0.502 nan 8.380 nan 0.000 0.510 105 D N 0.750 121.096 120.400 -0.089 0.000 2.367 105 D HA 0.203 4.843 4.640 0.000 0.000 0.207 105 D C 0.612 176.776 176.300 -0.227 0.000 1.034 105 D CA 0.013 53.926 54.000 -0.146 0.000 0.861 105 D CB 0.921 41.659 40.800 -0.103 0.000 0.943 105 D HN 0.386 nan 8.370 nan 0.000 0.515 106 I N 1.809 122.187 120.570 -0.319 0.000 2.575 106 I HA -0.003 4.167 4.170 0.000 0.000 0.285 106 I C 0.526 176.239 176.117 -0.674 0.000 1.085 106 I CA -0.400 60.558 61.300 -0.570 0.000 1.403 106 I CB 1.271 38.690 38.000 -0.969 0.000 1.409 106 I HN -0.255 nan 8.210 nan 0.000 0.557 107 I N 5.712 125.956 120.570 -0.542 0.000 2.311 107 I HA -0.009 4.161 4.170 0.000 0.000 0.297 107 I C -0.284 175.557 176.117 -0.461 0.000 1.131 107 I CA -0.126 60.941 61.300 -0.389 0.000 1.289 107 I CB -0.601 37.239 38.000 -0.266 0.000 1.446 107 I HN 0.579 nan 8.210 nan 0.000 0.524 108 W N 5.682 126.951 121.300 -0.051 0.000 1.564 108 W HA 0.147 4.807 4.660 0.000 0.000 0.480 108 W C 0.770 177.245 176.519 -0.073 0.000 0.699 108 W CA -0.596 56.741 57.345 -0.012 0.000 1.985 108 W CB 0.345 29.861 29.460 0.093 0.000 1.738 108 W HN 0.560 nan 8.180 nan 0.000 0.218 109 C N 0.708 119.930 119.300 -0.131 0.000 3.183 109 C HA 0.197 4.657 4.460 0.000 0.000 0.285 109 C C 0.740 175.671 174.990 -0.099 0.000 1.313 109 C CA -0.717 58.239 59.018 -0.103 0.000 1.711 109 C CB -1.395 26.250 27.740 -0.158 0.000 2.135 109 C HN 0.222 nan 8.230 nan 0.000 0.651 110 F N 1.521 121.585 119.950 0.190 0.000 2.607 110 F HA 0.396 4.923 4.527 0.000 0.000 0.374 110 F C 1.609 177.475 175.800 0.111 0.000 1.104 110 F CA 1.840 59.929 58.000 0.148 0.000 1.296 110 F CB -0.227 38.892 39.000 0.198 0.000 1.085 110 F HN 0.423 nan 8.300 nan 0.000 0.584 111 G N 1.021 109.970 108.800 0.249 0.000 2.199 111 G HA2 -0.146 3.814 3.960 0.000 0.000 0.254 111 G HA3 -0.146 3.814 3.960 0.000 0.000 0.254 111 G C 0.338 175.294 174.900 0.092 0.000 0.982 111 G CA -0.195 44.994 45.100 0.148 0.000 0.632 111 G HN 1.097 nan 8.290 nan 0.000 0.529 112 A N 0.227 123.094 122.820 0.080 0.000 2.445 112 A HA 0.589 4.909 4.320 0.000 0.000 0.242 112 A C 0.539 178.142 177.584 0.032 0.000 1.075 112 A CA 0.514 52.576 52.037 0.042 0.000 0.777 112 A CB 0.209 19.223 19.000 0.023 0.000 1.013 112 A HN 0.573 nan 8.150 nan 0.000 0.493 113 E N 0.923 121.133 120.200 0.016 0.000 2.415 113 E HA 0.241 4.591 4.350 0.000 0.000 0.262 113 E C -0.145 176.463 176.600 0.012 0.000 1.038 113 E CA 0.792 57.200 56.400 0.012 0.000 0.921 113 E CB 0.145 29.846 29.700 0.001 0.000 0.950 113 E HN 0.572 nan 8.360 nan 0.000 0.438 114 D N 1.927 122.336 120.400 0.016 0.000 3.059 114 D HA -0.200 4.440 4.640 0.000 0.000 0.220 114 D C -0.677 175.636 176.300 0.021 0.000 1.169 114 D CA 1.235 55.245 54.000 0.016 0.000 0.902 114 D CB -1.054 39.752 40.800 0.011 0.000 1.116 114 D HN 0.693 nan 8.370 nan 0.000 0.417 115 D N -2.465 117.952 120.400 0.029 0.000 2.911 115 D HA -0.209 4.431 4.640 0.000 0.000 0.227 115 D C 0.484 176.795 176.300 0.019 0.000 1.164 115 D CA 1.296 55.316 54.000 0.035 0.000 0.782 115 D CB -1.500 39.323 40.800 0.039 0.000 1.094 115 D HN 0.704 nan 8.370 nan 0.000 0.425 116 A N 0.131 122.958 122.820 0.011 0.000 2.548 116 A HA 0.197 4.518 4.320 0.000 0.000 0.247 116 A C 1.337 178.909 177.584 -0.019 0.000 1.067 116 A CA 0.593 52.632 52.037 0.003 0.000 0.757 116 A CB 0.286 19.287 19.000 0.001 0.000 0.996 116 A HN 0.179 nan 8.150 nan 0.000 0.504 117 M N 2.038 121.623 119.600 -0.025 0.000 2.340 117 M HA 0.084 4.564 4.480 0.000 0.000 0.345 117 M C 0.579 176.858 176.300 -0.035 0.000 1.008 117 M CA 0.335 55.593 55.300 -0.070 0.000 0.987 117 M CB -0.467 32.084 32.600 -0.082 0.000 1.598 117 M HN 0.807 nan 8.290 nan 0.000 0.569 118 T N -1.332 113.229 114.554 0.013 0.000 2.882 118 T HA 0.411 4.761 4.350 0.000 0.000 0.287 118 T C -0.630 174.131 174.700 0.101 0.000 0.992 118 T CA -0.480 61.653 62.100 0.056 0.000 1.076 118 T CB 1.634 70.539 68.868 0.061 0.000 0.961 118 T HN 0.165 nan 8.240 nan 0.000 0.490 119 Y N 2.144 122.455 120.300 0.017 0.000 2.335 119 Y HA 0.333 4.883 4.550 0.000 0.000 0.331 119 Y C 0.931 176.898 175.900 0.112 0.000 1.094 119 Y CA -0.282 57.840 58.100 0.037 0.000 1.253 119 Y CB 0.905 39.359 38.460 -0.009 0.000 1.203 119 Y HN 1.001 nan 8.280 nan 0.000 0.508 120 H N 3.804 122.381 119.070 -0.822 0.000 2.326 120 H HA 0.302 4.858 4.556 0.000 0.000 0.272 120 H C -0.326 174.488 175.328 -0.856 0.000 0.949 120 H CA 0.853 56.559 56.048 -0.570 0.000 1.175 120 H CB 0.457 30.071 29.762 -0.246 0.000 1.462 120 H HN 0.722 nan 8.280 nan 0.000 0.514 121 C N -1.436 117.249 119.300 -1.025 0.000 3.259 121 C HA 0.741 5.202 4.460 0.000 0.000 0.344 121 C C -0.934 173.955 174.990 -0.168 0.000 1.401 121 C CA -0.605 58.060 59.018 -0.588 0.000 1.219 121 C CB 1.407 28.933 27.740 -0.357 0.000 1.521 121 C HN 0.417 nan 8.230 nan 0.000 0.455 122 T N 1.664 116.272 114.554 0.091 0.000 2.876 122 T HA 0.691 5.041 4.350 0.000 0.000 0.289 122 T C -0.138 174.654 174.700 0.154 0.000 1.014 122 T CA -0.326 61.893 62.100 0.199 0.000 0.986 122 T CB 1.273 70.323 68.868 0.304 0.000 1.021 122 T HN 0.985 nan 8.240 nan 0.000 0.458 123 I N -0.871 119.792 120.570 0.155 0.000 2.793 123 I HA 0.761 4.931 4.170 0.000 0.000 0.313 123 I C -0.194 176.010 176.117 0.146 0.000 0.998 123 I CA -0.743 60.631 61.300 0.123 0.000 1.140 123 I CB 1.752 39.787 38.000 0.058 0.000 1.327 123 I HN 0.431 nan 8.210 nan 0.000 0.491 124 S N 3.593 119.351 115.700 0.096 0.000 2.139 124 S HA 0.369 4.839 4.470 0.000 0.000 0.183 124 S C -2.425 172.076 174.600 -0.165 0.000 1.473 124 S CA -0.917 57.259 58.200 -0.039 0.000 1.263 124 S CB -0.093 63.184 63.200 0.128 0.000 1.170 124 S HN 0.575 nan 8.310 nan 0.000 0.430 125 P HA 0.374 nan 4.420 nan 0.000 0.282 125 P C -0.537 176.663 177.300 -0.167 0.000 1.249 125 P CA -0.469 62.551 63.100 -0.134 0.000 0.806 125 P CB 1.032 32.681 31.700 -0.084 0.000 0.984 126 I N 2.623 123.122 120.570 -0.117 0.000 2.365 126 I HA 0.075 4.245 4.170 0.000 0.000 0.291 126 I C 1.487 177.598 176.117 -0.011 0.000 1.004 126 I CA -0.455 60.811 61.300 -0.057 0.000 1.311 126 I CB 1.593 39.580 38.000 -0.022 0.000 1.401 126 I HN 0.186 nan 8.210 nan 0.000 0.491 127 V N 2.164 122.083 119.914 0.008 0.000 3.380 127 V HA 0.704 4.824 4.120 0.000 0.000 0.307 127 V C 0.453 176.573 176.094 0.044 0.000 1.434 127 V CA 0.219 62.525 62.300 0.009 0.000 1.075 127 V CB -0.228 31.579 31.823 -0.026 0.000 0.954 127 V HN 0.955 nan 8.190 nan 0.000 0.444 128 G N -0.242 108.618 108.800 0.101 0.000 2.336 128 G HA2 0.249 4.210 3.960 0.000 0.000 0.300 128 G HA3 0.249 4.210 3.960 0.000 0.000 0.300 128 G C -1.523 173.455 174.900 0.131 0.000 1.375 128 G CA -0.969 44.193 45.100 0.103 0.000 0.885 128 G HN 0.172 nan 8.290 nan 0.000 0.599 129 K N -0.283 120.137 120.400 0.034 0.000 2.118 129 K HA 0.741 5.061 4.320 0.000 0.000 0.264 129 K C 0.497 177.062 176.600 -0.058 0.000 1.000 129 K CA 0.220 56.439 56.287 -0.113 0.000 0.929 129 K CB 1.606 33.997 32.500 -0.181 0.000 1.021 129 K HN 0.865 nan 8.250 nan 0.000 0.463 130 A N 1.223 123.994 122.820 -0.081 0.000 2.793 130 A HA 0.626 4.946 4.320 0.000 0.000 0.236 130 A C -0.539 177.027 177.584 -0.031 0.000 1.242 130 A CA -0.539 51.489 52.037 -0.015 0.000 0.885 130 A CB 0.907 19.932 19.000 0.041 0.000 1.436 130 A HN 0.635 nan 8.150 nan 0.000 0.483 131 S N 0.000 115.698 115.700 -0.003 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 131 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517