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 3m4s_1_C DATA FIRST_RESID 3 DATA SEQUENCE KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DFAGKTIEEQ DATA SEQUENCE SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG IYAEAFGNHK DATA SEQUENCE PARACFAAAA LPKGALVEVE CIATL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.299 56.287 0.019 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 L N 2.088 123.324 121.223 0.022 0.000 2.307 4 L HA 0.765 5.099 4.340 -0.009 0.000 0.282 4 L C 0.564 177.451 176.870 0.029 0.000 1.051 4 L CA -0.419 54.438 54.840 0.029 0.000 0.804 4 L CB 2.029 44.099 42.059 0.017 0.000 1.197 4 L HN 0.753 nan 8.230 nan 0.000 0.431 5 T N 1.842 116.419 114.554 0.039 0.000 2.824 5 T HA 0.580 4.925 4.350 -0.009 0.000 0.282 5 T C -0.278 174.444 174.700 0.037 0.000 0.993 5 T CA -0.594 61.525 62.100 0.032 0.000 0.967 5 T CB 1.743 70.631 68.868 0.033 0.000 0.960 5 T HN 0.154 nan 8.240 nan 0.000 0.441 6 V N 3.534 123.462 119.914 0.024 0.000 2.498 6 V HA 0.299 4.414 4.120 -0.009 0.000 0.279 6 V C 0.104 176.208 176.094 0.018 0.000 1.048 6 V CA -0.558 61.753 62.300 0.019 0.000 0.967 6 V CB 1.382 33.206 31.823 0.001 0.000 0.988 6 V HN 0.741 nan 8.190 nan 0.000 0.473 7 V N 4.398 124.326 119.914 0.025 0.000 2.370 7 V HA 0.698 4.813 4.120 -0.009 0.000 0.279 7 V C 0.406 176.505 176.094 0.007 0.000 1.029 7 V CA -0.350 61.964 62.300 0.023 0.000 0.870 7 V CB 1.248 33.096 31.823 0.042 0.000 0.984 7 V HN 0.963 nan 8.190 nan 0.000 0.451 8 A N 3.517 126.335 122.820 -0.004 0.000 2.763 8 A HA 0.608 4.922 4.320 -0.009 0.000 0.325 8 A C 0.055 177.628 177.584 -0.019 0.000 1.209 8 A CA -0.320 51.704 52.037 -0.022 0.000 0.764 8 A CB 0.942 19.921 19.000 -0.036 0.000 1.120 8 A HN 0.688 nan 8.150 nan 0.000 0.463 9 S N 2.986 118.681 115.700 -0.009 0.000 2.499 9 S HA 0.446 4.910 4.470 -0.009 0.000 0.275 9 S C -1.302 173.264 174.600 -0.057 0.000 1.257 9 S CA -1.313 56.876 58.200 -0.019 0.000 1.050 9 S CB 0.654 63.867 63.200 0.022 0.000 0.937 9 S HN 0.483 nan 8.310 nan 0.000 0.490 10 P HA 0.044 nan 4.420 nan 0.000 0.242 10 P C 0.814 178.012 177.300 -0.169 0.000 1.197 10 P CA 0.578 63.615 63.100 -0.104 0.000 0.765 10 P CB 0.044 31.689 31.700 -0.091 0.000 0.936 11 L N -1.722 119.337 121.223 -0.272 0.000 2.357 11 L HA 0.240 4.574 4.340 -0.009 0.000 0.211 11 L C 1.401 178.075 176.870 -0.327 0.000 1.075 11 L CA -0.020 54.501 54.840 -0.533 0.000 0.830 11 L CB -0.645 40.647 42.059 -1.278 0.000 0.996 11 L HN -0.160 nan 8.230 nan 0.000 0.467 12 A N 0.536 123.306 122.820 -0.083 0.000 2.322 12 A HA 0.448 4.762 4.320 -0.009 0.000 0.269 12 A C -2.269 175.337 177.584 0.038 0.000 1.094 12 A CA -1.286 50.815 52.037 0.107 0.000 0.807 12 A CB -0.357 18.735 19.000 0.152 0.000 1.047 12 A HN -0.082 nan 8.150 nan 0.000 0.487 13 P HA -0.012 nan 4.420 nan 0.000 0.263 13 P C -0.142 177.170 177.300 0.021 0.000 1.175 13 P CA 0.336 63.454 63.100 0.031 0.000 0.761 13 P CB 0.323 32.050 31.700 0.046 0.000 0.794 14 E N 2.142 122.336 120.200 -0.010 0.000 2.392 14 E HA 0.247 4.592 4.350 -0.009 0.000 0.264 14 E C -0.167 176.380 176.600 -0.089 0.000 1.024 14 E CA -0.577 55.794 56.400 -0.049 0.000 0.903 14 E CB 0.320 29.990 29.700 -0.051 0.000 0.963 14 E HN 0.417 nan 8.360 nan 0.000 0.432 15 A N 4.370 127.045 122.820 -0.242 0.000 2.922 15 A HA 0.364 4.679 4.320 -0.009 0.000 0.298 15 A C 0.050 177.382 177.584 -0.419 0.000 1.588 15 A CA -0.042 51.608 52.037 -0.645 0.000 1.288 15 A CB -0.510 18.073 19.000 -0.695 0.000 1.130 15 A HN 0.548 nan 8.150 nan 0.000 0.557 16 V N 1.925 121.723 119.914 -0.194 0.000 2.221 16 V HA 0.661 4.775 4.120 -0.009 0.000 0.258 16 V C 0.594 176.734 176.094 0.077 0.000 1.179 16 V CA 0.580 62.853 62.300 -0.046 0.000 1.022 16 V CB -0.155 31.676 31.823 0.012 0.000 1.228 16 V HN 1.156 nan 8.190 nan 0.000 0.487 17 G N 1.760 110.572 108.800 0.019 0.000 2.428 17 G HA2 0.638 4.593 3.960 -0.009 0.000 0.305 17 G HA3 0.638 4.593 3.960 -0.009 0.000 0.305 17 G C -0.098 174.883 174.900 0.135 0.000 1.260 17 G CA 0.187 45.414 45.100 0.213 0.000 0.853 17 G HN 1.435 nan 8.290 nan 0.000 0.480 18 A N -0.035 122.915 122.820 0.216 0.000 2.929 18 A HA 0.664 4.978 4.320 -0.009 0.000 0.279 18 A C -0.081 177.641 177.584 0.229 0.000 1.418 18 A CA -0.054 52.071 52.037 0.147 0.000 1.035 18 A CB -1.440 17.623 19.000 0.104 0.000 1.047 18 A HN 1.457 nan 8.150 nan 0.000 0.609 19 Y N -3.592 116.716 120.300 0.014 0.000 2.581 19 Y HA 0.798 5.342 4.550 -0.010 0.000 0.345 19 Y C -0.263 175.649 175.900 0.021 0.000 1.036 19 Y CA -1.190 56.922 58.100 0.019 0.000 1.042 19 Y CB 0.950 39.425 38.460 0.024 0.000 1.289 19 Y HN -0.084 nan 8.280 nan 0.000 0.471 20 S N 1.312 117.023 115.700 0.018 0.000 2.578 20 S HA 0.209 4.673 4.470 -0.009 0.000 0.301 20 S C 0.461 175.087 174.600 0.045 0.000 1.091 20 S CA -0.866 57.297 58.200 -0.062 0.000 1.032 20 S CB 1.839 65.037 63.200 -0.003 0.000 1.064 20 S HN 0.890 nan 8.310 nan 0.000 0.508 21 Q N 0.668 120.469 119.800 0.001 0.000 2.061 21 Q HA -0.004 4.330 4.340 -0.009 0.000 0.204 21 Q C 0.440 176.514 176.000 0.124 0.000 0.984 21 Q CA 1.273 57.131 55.803 0.092 0.000 0.846 21 Q CB 0.015 28.786 28.738 0.055 0.000 0.902 21 Q HN 0.746 nan 8.270 nan 0.000 0.421 22 A N -0.356 122.522 122.820 0.096 0.000 2.594 22 A HA 0.582 4.896 4.320 -0.009 0.000 0.295 22 A C -1.524 176.125 177.584 0.109 0.000 1.071 22 A CA -0.719 51.388 52.037 0.117 0.000 0.685 22 A CB 1.520 20.582 19.000 0.103 0.000 1.285 22 A HN 0.077 nan 8.150 nan 0.000 0.405 23 I N 1.775 122.437 120.570 0.152 0.000 2.465 23 I HA 0.417 4.581 4.170 -0.009 0.000 0.291 23 I C -0.473 175.765 176.117 0.201 0.000 1.014 23 I CA -0.466 60.919 61.300 0.143 0.000 1.093 23 I CB 1.498 39.568 38.000 0.117 0.000 1.267 23 I HN 0.556 nan 8.210 nan 0.000 0.431 24 I N 5.225 125.879 120.570 0.139 0.000 2.353 24 I HA 0.423 4.587 4.170 -0.009 0.000 0.293 24 I C -0.164 176.042 176.117 0.148 0.000 0.992 24 I CA -0.300 61.082 61.300 0.136 0.000 1.268 24 I CB 1.599 39.645 38.000 0.077 0.000 1.387 24 I HN 0.510 nan 8.210 nan 0.000 0.478 25 C N 5.588 125.007 119.300 0.198 0.000 2.871 25 C HA 0.300 4.754 4.460 -0.009 0.000 0.378 25 C C -0.038 175.051 174.990 0.165 0.000 1.052 25 C CA -0.730 58.385 59.018 0.162 0.000 1.250 25 C CB 0.069 27.896 27.740 0.144 0.000 1.689 25 C HN 1.034 nan 8.230 nan 0.000 0.506 26 N N 3.613 122.373 118.700 0.099 0.000 2.727 26 N HA -0.173 4.562 4.740 -0.009 0.000 0.249 26 N C 0.858 176.412 175.510 0.074 0.000 1.048 26 N CA 1.567 54.665 53.050 0.080 0.000 0.714 26 N CB -0.914 37.623 38.487 0.084 0.000 0.959 26 N HN 1.985 nan 8.380 nan 0.000 0.544 27 G N -2.102 106.734 108.800 0.060 0.000 2.157 27 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.248 27 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.248 27 G C -0.113 174.796 174.900 0.015 0.000 0.979 27 G CA 0.532 45.653 45.100 0.034 0.000 0.650 27 G HN 0.306 nan 8.290 nan 0.000 0.529 28 M N 0.296 119.910 119.600 0.023 0.000 2.457 28 M HA 0.580 5.054 4.480 -0.009 0.000 0.300 28 M C -0.238 175.998 176.300 -0.106 0.000 1.141 28 M CA -0.939 54.309 55.300 -0.087 0.000 0.901 28 M CB 2.072 34.576 32.600 -0.160 0.000 1.687 28 M HN -0.033 nan 8.290 nan 0.000 0.449 29 V N 3.276 123.073 119.914 -0.195 0.000 2.370 29 V HA 0.352 4.467 4.120 -0.009 0.000 0.279 29 V C -1.180 174.761 176.094 -0.255 0.000 1.029 29 V CA -0.522 61.718 62.300 -0.099 0.000 0.870 29 V CB 0.779 32.585 31.823 -0.027 0.000 0.984 29 V HN 0.648 nan 8.190 nan 0.000 0.451 30 Y N 3.086 123.422 120.300 0.059 0.000 2.417 30 Y HA 0.439 4.983 4.550 -0.010 0.000 0.336 30 Y C 0.480 176.425 175.900 0.076 0.000 0.961 30 Y CA -0.520 57.620 58.100 0.067 0.000 1.215 30 Y CB 1.155 39.651 38.460 0.059 0.000 1.120 30 Y HN 0.550 nan 8.280 nan 0.000 0.499 31 C N 2.044 121.449 119.300 0.174 0.000 2.365 31 C HA 0.484 4.939 4.460 -0.009 0.000 0.351 31 C C 0.687 175.775 174.990 0.164 0.000 1.240 31 C CA -0.772 58.337 59.018 0.152 0.000 2.062 31 C CB 0.520 28.333 27.740 0.121 0.000 2.387 31 C HN 0.842 nan 8.230 nan 0.000 0.537 32 S N 1.279 117.079 115.700 0.167 0.000 2.589 32 S HA 0.348 4.812 4.470 -0.009 0.000 0.265 32 S C 0.736 175.413 174.600 0.129 0.000 1.342 32 S CA -0.283 58.013 58.200 0.159 0.000 1.005 32 S CB 0.374 63.707 63.200 0.222 0.000 0.909 32 S HN 1.058 nan 8.310 nan 0.000 0.555 33 G N 1.738 110.594 108.800 0.093 0.000 2.307 33 G HA2 0.167 4.121 3.960 -0.009 0.000 0.271 33 G HA3 0.167 4.121 3.960 -0.009 0.000 0.271 33 G C -0.172 174.771 174.900 0.072 0.000 1.191 33 G CA -0.319 44.823 45.100 0.071 0.000 1.024 33 G HN 0.437 nan 8.290 nan 0.000 0.441 34 Q N 0.725 120.580 119.800 0.092 0.000 2.293 34 Q HA 0.371 4.706 4.340 -0.009 0.000 0.251 34 Q C 0.773 176.824 176.000 0.085 0.000 0.930 34 Q CA -0.111 55.749 55.803 0.095 0.000 0.893 34 Q CB 1.871 30.671 28.738 0.102 0.000 1.215 34 Q HN 0.703 nan 8.270 nan 0.000 0.425 35 I N -2.807 117.813 120.570 0.084 0.000 2.982 35 I HA 0.594 4.759 4.170 -0.009 0.000 0.312 35 I C 1.037 177.235 176.117 0.135 0.000 1.041 35 I CA -1.253 60.121 61.300 0.124 0.000 1.053 35 I CB 1.258 39.349 38.000 0.152 0.000 1.248 35 I HN 0.531 nan 8.210 nan 0.000 0.471 36 G N 3.117 112.064 108.800 0.245 0.000 3.375 36 G HA2 0.287 4.241 3.960 -0.009 0.000 0.247 36 G HA3 0.287 4.241 3.960 -0.009 0.000 0.247 36 G C 0.220 175.216 174.900 0.161 0.000 1.343 36 G CA -0.269 44.972 45.100 0.234 0.000 1.368 36 G HN 0.384 nan 8.290 nan 0.000 0.549 37 L N 0.144 121.360 121.223 -0.013 0.000 2.371 37 L HA 0.290 4.625 4.340 -0.009 0.000 0.272 37 L C -0.225 176.641 176.870 -0.008 0.000 1.124 37 L CA -0.705 54.057 54.840 -0.130 0.000 0.816 37 L CB 1.316 43.237 42.059 -0.229 0.000 1.129 37 L HN 0.006 nan 8.230 nan 0.000 0.448 38 D N 1.731 122.130 120.400 -0.003 0.000 2.427 38 D HA 0.129 4.763 4.640 -0.009 0.000 0.226 38 D C 0.846 177.152 176.300 0.009 0.000 1.076 38 D CA -0.559 53.463 54.000 0.036 0.000 0.849 38 D CB 1.307 42.136 40.800 0.049 0.000 1.052 38 D HN 0.335 nan 8.370 nan 0.000 0.515 39 R N 3.777 124.286 120.500 0.014 0.000 2.154 39 R HA -0.153 4.181 4.340 -0.009 0.000 0.248 39 R C 1.435 177.721 176.300 -0.023 0.000 1.155 39 R CA 1.742 57.832 56.100 -0.017 0.000 0.979 39 R CB 0.042 30.318 30.300 -0.039 0.000 0.869 39 R HN 0.365 nan 8.270 nan 0.000 0.452 40 K N -1.177 119.215 120.400 -0.013 0.000 2.097 40 K HA -0.068 4.246 4.320 -0.009 0.000 0.205 40 K C 1.782 178.379 176.600 -0.005 0.000 1.050 40 K CA 1.779 58.059 56.287 -0.013 0.000 0.938 40 K CB 0.017 32.515 32.500 -0.003 0.000 0.718 40 K HN 0.495 nan 8.250 nan 0.000 0.442 41 T N -3.422 111.133 114.554 0.002 0.000 3.044 41 T HA 0.152 4.497 4.350 -0.009 0.000 0.250 41 T C 1.395 176.091 174.700 -0.006 0.000 1.081 41 T CA 0.533 62.636 62.100 0.005 0.000 1.040 41 T CB 0.470 69.349 68.868 0.019 0.000 0.962 41 T HN 0.308 nan 8.240 nan 0.000 0.506 42 G N 0.958 109.746 108.800 -0.020 0.000 2.168 42 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.257 42 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.257 42 G C -0.250 174.614 174.900 -0.059 0.000 0.997 42 G CA 0.468 45.546 45.100 -0.037 0.000 0.708 42 G HN 0.788 nan 8.290 nan 0.000 0.520 43 D N -1.763 118.603 120.400 -0.057 0.000 2.579 43 D HA 0.589 5.223 4.640 -0.009 0.000 0.257 43 D C 0.132 176.387 176.300 -0.076 0.000 1.176 43 D CA -1.016 52.939 54.000 -0.075 0.000 0.914 43 D CB 0.501 41.315 40.800 0.023 0.000 1.431 43 D HN -0.097 nan 8.370 nan 0.000 0.454 44 F N 1.193 121.160 119.950 0.027 0.000 2.623 44 F HA 0.178 4.700 4.527 -0.009 0.000 0.386 44 F C 1.840 177.657 175.800 0.028 0.000 1.068 44 F CA 0.544 58.561 58.000 0.028 0.000 1.265 44 F CB 0.275 39.289 39.000 0.023 0.000 1.026 44 F HN 0.474 nan 8.300 nan 0.000 0.568 45 A N 3.088 126.039 122.820 0.218 0.000 1.948 45 A HA 0.197 4.511 4.320 -0.009 0.000 0.220 45 A C 1.385 179.041 177.584 0.120 0.000 1.177 45 A CA 1.925 54.042 52.037 0.134 0.000 0.636 45 A CB -0.883 18.185 19.000 0.113 0.000 0.815 45 A HN 0.973 nan 8.150 nan 0.000 0.449 46 G N -2.786 106.097 108.800 0.138 0.000 2.619 46 G HA2 0.477 4.432 3.960 -0.009 0.000 0.305 46 G HA3 0.477 4.432 3.960 -0.009 0.000 0.305 46 G C -0.334 174.597 174.900 0.053 0.000 1.330 46 G CA -0.169 44.983 45.100 0.086 0.000 0.789 46 G HN 0.008 nan 8.290 nan 0.000 0.487 47 K N -0.120 120.284 120.400 0.006 0.000 2.372 47 K HA 0.388 4.702 4.320 -0.009 0.000 0.200 47 K C 0.779 177.344 176.600 -0.057 0.000 1.022 47 K CA 0.649 56.903 56.287 -0.054 0.000 1.125 47 K CB 0.876 33.354 32.500 -0.036 0.000 0.855 47 K HN 0.708 nan 8.250 nan 0.000 0.524 48 T N 0.268 114.808 114.554 -0.023 0.000 2.888 48 T HA 0.273 4.617 4.350 -0.009 0.000 0.284 48 T C 0.878 175.579 174.700 0.001 0.000 1.017 48 T CA -0.731 61.362 62.100 -0.010 0.000 1.022 48 T CB 0.969 69.840 68.868 0.006 0.000 1.013 48 T HN -0.052 nan 8.240 nan 0.000 0.465 49 I N 1.420 121.995 120.570 0.007 0.000 2.194 49 I HA -0.152 4.012 4.170 -0.009 0.000 0.246 49 I C 2.127 178.286 176.117 0.070 0.000 1.093 49 I CA 1.939 63.261 61.300 0.036 0.000 1.355 49 I CB -0.108 37.921 38.000 0.048 0.000 1.046 49 I HN 0.813 nan 8.210 nan 0.000 0.413 50 E N 0.653 120.884 120.200 0.052 0.000 2.049 50 E HA -0.262 4.082 4.350 -0.009 0.000 0.198 50 E C 2.190 178.820 176.600 0.050 0.000 1.007 50 E CA 2.093 58.521 56.400 0.047 0.000 0.809 50 E CB -0.333 29.382 29.700 0.025 0.000 0.749 50 E HN 0.613 nan 8.360 nan 0.000 0.450 51 E N 0.273 120.500 120.200 0.045 0.000 2.072 51 E HA -0.182 4.163 4.350 -0.009 0.000 0.191 51 E C 2.197 178.844 176.600 0.079 0.000 0.985 51 E CA 0.874 57.306 56.400 0.053 0.000 0.801 51 E CB -0.057 29.674 29.700 0.051 0.000 0.750 51 E HN 0.299 nan 8.360 nan 0.000 0.452 52 Q N 0.065 119.920 119.800 0.091 0.000 2.167 52 Q HA -0.096 4.238 4.340 -0.009 0.000 0.202 52 Q C 2.250 178.333 176.000 0.139 0.000 0.970 52 Q CA 1.086 56.969 55.803 0.132 0.000 0.855 52 Q CB 0.119 28.922 28.738 0.108 0.000 0.911 52 Q HN 0.091 nan 8.270 nan 0.000 0.438 53 S N 0.551 116.335 115.700 0.141 0.000 2.345 53 S HA -0.096 4.368 4.470 -0.009 0.000 0.219 53 S C 1.674 176.339 174.600 0.109 0.000 1.031 53 S CA 0.882 59.201 58.200 0.197 0.000 0.984 53 S CB -0.018 63.331 63.200 0.248 0.000 0.874 53 S HN 0.263 nan 8.310 nan 0.000 0.451 54 K N 0.821 121.251 120.400 0.050 0.000 2.034 54 K HA -0.239 4.076 4.320 -0.009 0.000 0.214 54 K C 2.420 179.016 176.600 -0.006 0.000 1.051 54 K CA 1.763 58.048 56.287 -0.004 0.000 0.931 54 K CB -0.261 32.236 32.500 -0.004 0.000 0.715 54 K HN 0.161 nan 8.250 nan 0.000 0.446 55 Q N 0.958 120.781 119.800 0.038 0.000 2.124 55 Q HA -0.105 4.229 4.340 -0.009 0.000 0.202 55 Q C 1.890 177.915 176.000 0.042 0.000 0.977 55 Q CA 1.274 57.104 55.803 0.046 0.000 0.850 55 Q CB -0.093 28.698 28.738 0.088 0.000 0.901 55 Q HN 0.105 nan 8.270 nan 0.000 0.429 56 V N 0.037 119.997 119.914 0.076 0.000 2.261 56 V HA -0.285 3.829 4.120 -0.009 0.000 0.246 56 V C 2.197 178.308 176.094 0.028 0.000 1.047 56 V CA 1.858 64.210 62.300 0.088 0.000 1.015 56 V CB -0.524 31.391 31.823 0.153 0.000 0.642 56 V HN 0.436 nan 8.190 nan 0.000 0.446 57 M N -0.401 119.193 119.600 -0.010 0.000 2.117 57 M HA -0.135 4.340 4.480 -0.009 0.000 0.262 57 M C 2.250 178.407 176.300 -0.238 0.000 1.065 57 M CA 1.935 57.151 55.300 -0.140 0.000 1.114 57 M CB -1.958 30.514 32.600 -0.214 0.000 1.361 57 M HN 0.381 nan 8.290 nan 0.000 0.408 58 T N 1.060 115.471 114.554 -0.238 0.000 2.746 58 T HA -0.101 4.243 4.350 -0.009 0.000 0.267 58 T C 1.735 176.105 174.700 -0.550 0.000 1.039 58 T CA 1.350 63.194 62.100 -0.427 0.000 1.142 58 T CB -0.271 68.394 68.868 -0.338 0.000 0.866 58 T HN 0.292 nan 8.240 nan 0.000 0.444 59 N N 1.273 119.854 118.700 -0.200 0.000 2.069 59 N HA 0.010 4.744 4.740 -0.009 0.000 0.191 59 N C 1.866 177.369 175.510 -0.012 0.000 1.031 59 N CA 0.927 53.981 53.050 0.007 0.000 0.852 59 N CB -0.646 37.895 38.487 0.090 0.000 1.018 59 N HN 0.324 nan 8.380 nan 0.000 0.423 60 L N 1.059 122.253 121.223 -0.049 0.000 2.012 60 L HA -0.179 4.155 4.340 -0.009 0.000 0.210 60 L C 2.443 179.271 176.870 -0.070 0.000 1.073 60 L CA 1.221 56.049 54.840 -0.020 0.000 0.748 60 L CB -0.391 41.660 42.059 -0.013 0.000 0.891 60 L HN 0.207 nan 8.230 nan 0.000 0.431 61 K N -0.452 119.827 120.400 -0.202 0.000 2.034 61 K HA -0.271 4.044 4.320 -0.009 0.000 0.214 61 K C 2.227 178.771 176.600 -0.092 0.000 1.051 61 K CA 2.132 58.287 56.287 -0.219 0.000 0.931 61 K CB -0.287 31.991 32.500 -0.369 0.000 0.715 61 K HN 0.096 nan 8.250 nan 0.000 0.446 62 Y N 0.365 120.647 120.300 -0.029 0.000 2.165 62 Y HA -0.215 4.333 4.550 -0.004 0.000 0.286 62 Y C 2.323 178.218 175.900 -0.007 0.000 1.155 62 Y CA 0.980 59.069 58.100 -0.018 0.000 1.164 62 Y CB -0.829 37.623 38.460 -0.013 0.000 0.978 62 Y HN -0.103 nan 8.280 nan 0.000 0.513 63 V N -0.209 119.803 119.914 0.163 0.000 2.358 63 V HA -0.269 3.845 4.120 -0.009 0.000 0.246 63 V C 2.360 178.498 176.094 0.074 0.000 1.047 63 V CA 1.520 63.884 62.300 0.108 0.000 1.035 63 V CB -0.840 31.043 31.823 0.100 0.000 0.658 63 V HN 0.341 nan 8.190 nan 0.000 0.452 64 L N -0.359 120.897 121.223 0.054 0.000 1.994 64 L HA -0.188 4.146 4.340 -0.009 0.000 0.208 64 L C 2.612 179.501 176.870 0.031 0.000 1.071 64 L CA 1.830 56.691 54.840 0.036 0.000 0.745 64 L CB -0.596 41.475 42.059 0.020 0.000 0.892 64 L HN 0.342 nan 8.230 nan 0.000 0.431 65 E N -0.403 119.817 120.200 0.034 0.000 2.106 65 E HA -0.264 4.080 4.350 -0.009 0.000 0.192 65 E C 2.012 178.634 176.600 0.037 0.000 0.984 65 E CA 1.032 57.450 56.400 0.031 0.000 0.806 65 E CB 0.027 29.750 29.700 0.039 0.000 0.750 65 E HN 0.322 nan 8.360 nan 0.000 0.458 66 E N 1.099 121.330 120.200 0.051 0.000 2.110 66 E HA -0.147 4.198 4.350 -0.009 0.000 0.193 66 E C 1.721 178.339 176.600 0.029 0.000 0.988 66 E CA 1.342 57.765 56.400 0.038 0.000 0.804 66 E CB -0.169 29.557 29.700 0.044 0.000 0.745 66 E HN 0.223 nan 8.360 nan 0.000 0.458 67 A N -0.769 122.071 122.820 0.033 0.000 2.209 67 A HA 0.240 4.554 4.320 -0.009 0.000 0.212 67 A C 1.850 179.447 177.584 0.021 0.000 1.158 67 A CA 1.205 53.259 52.037 0.029 0.000 0.742 67 A CB -0.704 18.317 19.000 0.035 0.000 0.790 67 A HN 0.555 nan 8.150 nan 0.000 0.472 68 G N -1.516 107.294 108.800 0.017 0.000 2.175 68 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.244 68 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.244 68 G C 0.545 175.447 174.900 0.004 0.000 0.982 68 G CA 0.835 45.940 45.100 0.009 0.000 0.641 68 G HN 0.989 nan 8.290 nan 0.000 0.527 69 S N -0.827 114.876 115.700 0.005 0.000 2.561 69 S HA 0.928 5.392 4.470 -0.009 0.000 0.282 69 S C 0.505 175.100 174.600 -0.009 0.000 1.123 69 S CA 1.127 59.325 58.200 -0.004 0.000 1.011 69 S CB 1.451 64.651 63.200 -0.001 0.000 1.244 69 S HN 1.976 nan 8.310 nan 0.000 0.503 70 S N -0.601 115.089 115.700 -0.016 0.000 2.636 70 S HA 0.339 4.803 4.470 -0.009 0.000 0.266 70 S C 0.441 175.033 174.600 -0.013 0.000 1.147 70 S CA -0.770 57.413 58.200 -0.027 0.000 0.815 70 S CB 0.413 63.586 63.200 -0.046 0.000 1.119 70 S HN 0.494 nan 8.310 nan 0.000 0.470 71 M N 1.110 120.699 119.600 -0.018 0.000 2.175 71 M HA -0.032 4.443 4.480 -0.009 0.000 0.264 71 M C 0.820 177.179 176.300 0.098 0.000 1.063 71 M CA 1.552 56.907 55.300 0.091 0.000 1.119 71 M CB -1.619 30.938 32.600 -0.072 0.000 1.377 71 M HN 0.729 nan 8.290 nan 0.000 0.415 72 D N 0.645 120.949 120.400 -0.159 0.000 2.263 72 D HA -0.089 4.545 4.640 -0.009 0.000 0.208 72 D C 1.247 177.060 176.300 -0.811 0.000 0.971 72 D CA 1.025 54.673 54.000 -0.586 0.000 0.867 72 D CB -0.058 40.572 40.800 -0.284 0.000 0.929 72 D HN 0.365 nan 8.370 nan 0.000 0.492 73 K N -0.055 120.163 120.400 -0.303 0.000 2.397 73 K HA 0.174 4.488 4.320 -0.009 0.000 0.202 73 K C -0.280 176.326 176.600 0.009 0.000 1.022 73 K CA -0.149 56.055 56.287 -0.138 0.000 1.141 73 K CB 1.469 33.926 32.500 -0.072 0.000 0.857 73 K HN -0.099 nan 8.250 nan 0.000 0.514 74 V N 2.547 122.536 119.914 0.124 0.000 2.439 74 V HA -0.044 4.070 4.120 -0.009 0.000 0.271 74 V C 1.422 177.649 176.094 0.223 0.000 1.040 74 V CA 0.002 62.425 62.300 0.206 0.000 1.002 74 V CB 1.059 33.075 31.823 0.321 0.000 1.000 74 V HN 0.161 nan 8.190 nan 0.000 0.477 75 V N 2.496 122.462 119.914 0.086 0.000 2.725 75 V HA 0.334 4.448 4.120 -0.009 0.000 0.247 75 V C 0.563 176.654 176.094 -0.006 0.000 1.058 75 V CA 0.942 63.263 62.300 0.036 0.000 1.080 75 V CB -0.081 31.750 31.823 0.014 0.000 0.713 75 V HN 0.716 nan 8.190 nan 0.000 0.465 76 K N 1.146 121.554 120.400 0.014 0.000 2.561 76 K HA 0.569 4.883 4.320 -0.009 0.000 0.254 76 K C -0.713 175.935 176.600 0.081 0.000 0.942 76 K CA 0.419 56.723 56.287 0.029 0.000 0.818 76 K CB 1.871 34.392 32.500 0.036 0.000 1.306 76 K HN 0.527 nan 8.250 nan 0.000 0.435 77 T N -0.561 114.062 114.554 0.115 0.000 2.916 77 T HA 0.739 5.084 4.350 -0.009 0.000 0.292 77 T C -0.792 174.007 174.700 0.163 0.000 1.055 77 T CA -0.733 61.483 62.100 0.193 0.000 1.009 77 T CB 1.732 70.812 68.868 0.352 0.000 1.118 77 T HN 0.393 nan 8.240 nan 0.000 0.497 78 T N 1.264 115.916 114.554 0.162 0.000 2.841 78 T HA 0.540 4.884 4.350 -0.009 0.000 0.285 78 T C -0.694 174.041 174.700 0.057 0.000 0.991 78 T CA -0.593 61.583 62.100 0.128 0.000 0.966 78 T CB 0.477 69.443 68.868 0.162 0.000 0.962 78 T HN 0.917 nan 8.240 nan 0.000 0.438 79 C N 4.573 123.845 119.300 -0.046 0.000 2.301 79 C HA 0.691 5.145 4.460 -0.009 0.000 0.323 79 C C -0.432 174.251 174.990 -0.512 0.000 1.265 79 C CA -1.028 57.850 59.018 -0.233 0.000 1.503 79 C CB -0.900 26.708 27.740 -0.220 0.000 2.195 79 C HN 0.713 nan 8.230 nan 0.000 0.477 80 L N 4.632 125.509 121.223 -0.578 0.000 2.333 80 L HA 0.705 5.039 4.340 -0.009 0.000 0.280 80 L C -0.221 176.332 176.870 -0.527 0.000 1.004 80 L CA -0.069 54.311 54.840 -0.768 0.000 0.820 80 L CB 0.844 42.506 42.059 -0.662 0.000 1.247 80 L HN 0.500 nan 8.230 nan 0.000 0.416 81 L N 1.683 122.626 121.223 -0.466 0.000 2.354 81 L HA 0.685 5.019 4.340 -0.009 0.000 0.269 81 L C 1.027 177.787 176.870 -0.184 0.000 1.005 81 L CA -0.632 54.033 54.840 -0.291 0.000 0.819 81 L CB 1.940 43.854 42.059 -0.242 0.000 1.311 81 L HN 0.728 nan 8.230 nan 0.000 0.423 82 A N 0.376 123.121 122.820 -0.125 0.000 2.119 82 A HA -0.005 4.309 4.320 -0.009 0.000 0.216 82 A C 0.310 177.860 177.584 -0.058 0.000 1.152 82 A CA 1.134 53.122 52.037 -0.081 0.000 0.708 82 A CB -0.217 18.738 19.000 -0.075 0.000 0.805 82 A HN 0.739 nan 8.150 nan 0.000 0.460 83 D N -2.090 118.276 120.400 -0.057 0.000 2.966 83 D HA 0.308 4.942 4.640 -0.009 0.000 0.222 83 D C 0.122 176.413 176.300 -0.016 0.000 1.292 83 D CA -0.604 53.379 54.000 -0.029 0.000 0.907 83 D CB 1.067 41.857 40.800 -0.017 0.000 1.621 83 D HN -0.101 nan 8.370 nan 0.000 0.557 84 I N 3.763 124.328 120.570 -0.009 0.000 2.676 84 I HA -0.063 4.102 4.170 -0.009 0.000 0.259 84 I C 2.324 178.486 176.117 0.075 0.000 1.194 84 I CA 1.640 62.941 61.300 0.003 0.000 1.473 84 I CB -0.116 37.865 38.000 -0.032 0.000 1.096 84 I HN 0.533 nan 8.210 nan 0.000 0.443 85 K N -0.601 119.834 120.400 0.060 0.000 2.442 85 K HA -0.102 4.213 4.320 -0.009 0.000 0.198 85 K C 1.421 178.080 176.600 0.099 0.000 1.042 85 K CA 1.755 58.088 56.287 0.077 0.000 0.958 85 K CB -0.923 31.603 32.500 0.043 0.000 0.766 85 K HN 0.426 nan 8.250 nan 0.000 0.474 86 D N -0.942 119.519 120.400 0.102 0.000 2.328 86 D HA 0.094 4.728 4.640 -0.009 0.000 0.221 86 D C 1.137 177.557 176.300 0.199 0.000 1.072 86 D CA -0.349 53.719 54.000 0.114 0.000 0.850 86 D CB -0.153 40.692 40.800 0.076 0.000 0.922 86 D HN 0.387 nan 8.370 nan 0.000 0.516 87 F N 1.914 121.894 119.950 0.051 0.000 2.075 87 F HA -0.055 4.466 4.527 -0.010 0.000 0.297 87 F C 2.167 178.037 175.800 0.117 0.000 1.113 87 F CA 1.782 59.830 58.000 0.079 0.000 1.218 87 F CB -0.603 38.418 39.000 0.035 0.000 0.984 87 F HN 0.003 nan 8.300 nan 0.000 0.472 88 G N -0.054 108.629 108.800 -0.194 0.000 2.402 88 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.216 88 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.216 88 G C 1.792 176.596 174.900 -0.159 0.000 1.162 88 G CA 1.102 46.011 45.100 -0.318 0.000 0.777 88 G HN 0.352 nan 8.290 nan 0.000 0.539 89 V N 0.544 120.435 119.914 -0.038 0.000 2.343 89 V HA -0.128 3.986 4.120 -0.009 0.000 0.247 89 V C 2.315 178.418 176.094 0.016 0.000 1.051 89 V CA 1.792 64.089 62.300 -0.005 0.000 1.036 89 V CB -0.651 31.193 31.823 0.034 0.000 0.654 89 V HN 0.378 nan 8.190 nan 0.000 0.451 90 F N 2.165 122.094 119.950 -0.035 0.000 2.069 90 F HA -0.282 4.239 4.527 -0.011 0.000 0.298 90 F C 2.445 178.242 175.800 -0.004 0.000 1.113 90 F CA 2.362 60.361 58.000 -0.001 0.000 1.214 90 F CB -1.034 37.981 39.000 0.024 0.000 0.978 90 F HN 0.164 nan 8.300 nan 0.000 0.474 91 N N 0.166 118.703 118.700 -0.272 0.000 2.149 91 N HA -0.147 4.587 4.740 -0.009 0.000 0.188 91 N C 2.145 177.528 175.510 -0.213 0.000 1.019 91 N CA 1.035 53.880 53.050 -0.341 0.000 0.857 91 N CB -1.430 36.835 38.487 -0.371 0.000 0.997 91 N HN 0.592 nan 8.380 nan 0.000 0.426 92 G N 0.401 109.093 108.800 -0.180 0.000 2.402 92 G HA2 -0.107 3.847 3.960 -0.009 0.000 0.216 92 G HA3 -0.107 3.847 3.960 -0.009 0.000 0.216 92 G C 1.418 176.252 174.900 -0.110 0.000 1.162 92 G CA 0.585 45.618 45.100 -0.112 0.000 0.777 92 G HN 0.481 nan 8.290 nan 0.000 0.539 93 I N -1.024 119.452 120.570 -0.157 0.000 2.406 93 I HA -0.042 4.122 4.170 -0.009 0.000 0.249 93 I C 2.371 178.380 176.117 -0.180 0.000 1.122 93 I CA 0.568 61.781 61.300 -0.145 0.000 1.431 93 I CB -0.201 37.731 38.000 -0.112 0.000 1.087 93 I HN 0.211 nan 8.210 nan 0.000 0.424 94 Y N 1.940 121.959 120.300 -0.468 0.000 2.053 94 Y HA -0.383 4.162 4.550 -0.009 0.000 0.277 94 Y C 2.606 178.449 175.900 -0.094 0.000 1.159 94 Y CA 1.963 59.840 58.100 -0.373 0.000 1.125 94 Y CB -0.427 37.647 38.460 -0.644 0.000 0.969 94 Y HN 0.129 nan 8.280 nan 0.000 0.492 95 A N 0.076 122.946 122.820 0.083 0.000 1.883 95 A HA -0.264 4.051 4.320 -0.009 0.000 0.217 95 A C 2.125 179.695 177.584 -0.023 0.000 1.186 95 A CA 2.038 54.113 52.037 0.063 0.000 0.624 95 A CB -0.956 18.080 19.000 0.060 0.000 0.822 95 A HN 0.672 nan 8.150 nan 0.000 0.444 96 E N -0.590 119.571 120.200 -0.064 0.000 2.097 96 E HA -0.198 4.147 4.350 -0.009 0.000 0.196 96 E C 2.290 178.817 176.600 -0.123 0.000 1.000 96 E CA 1.107 57.460 56.400 -0.078 0.000 0.804 96 E CB -0.265 29.385 29.700 -0.083 0.000 0.740 96 E HN 0.635 nan 8.360 nan 0.000 0.454 97 A N -0.010 122.683 122.820 -0.212 0.000 1.933 97 A HA -0.145 4.169 4.320 -0.009 0.000 0.218 97 A C 1.738 179.087 177.584 -0.392 0.000 1.175 97 A CA 1.139 52.968 52.037 -0.347 0.000 0.628 97 A CB -0.411 18.286 19.000 -0.505 0.000 0.814 97 A HN 0.207 nan 8.150 nan 0.000 0.444 98 F N -1.145 118.669 119.950 -0.227 0.000 2.619 98 F HA 0.337 4.861 4.527 -0.006 0.000 0.293 98 F C 1.999 177.760 175.800 -0.064 0.000 1.119 98 F CA 0.522 58.427 58.000 -0.157 0.000 1.445 98 F CB -0.162 38.700 39.000 -0.229 0.000 1.119 98 F HN 0.472 nan 8.300 nan 0.000 0.573 99 G N 0.917 109.772 108.800 0.091 0.000 2.543 99 G HA2 -0.370 3.585 3.960 -0.009 0.000 0.286 99 G HA3 -0.370 3.585 3.960 -0.009 0.000 0.286 99 G C 0.993 175.938 174.900 0.076 0.000 1.153 99 G CA 0.420 45.553 45.100 0.055 0.000 0.968 99 G HN 0.227 nan 8.290 nan 0.000 0.544 100 N N 1.385 120.132 118.700 0.078 0.000 2.461 100 N HA 0.052 4.786 4.740 -0.009 0.000 0.188 100 N C 0.657 176.230 175.510 0.106 0.000 1.134 100 N CA 0.849 53.941 53.050 0.070 0.000 0.878 100 N CB -0.030 38.489 38.487 0.053 0.000 0.972 100 N HN 0.652 nan 8.380 nan 0.000 0.456 101 H N 1.385 120.471 119.070 0.027 0.000 2.525 101 H HA 0.241 4.791 4.556 -0.010 0.000 0.339 101 H C -0.345 174.931 175.328 -0.087 0.000 1.109 101 H CA 0.121 56.162 56.048 -0.010 0.000 1.352 101 H CB 0.568 30.351 29.762 0.035 0.000 1.461 101 H HN -0.227 nan 8.280 nan 0.000 0.533 102 K N 6.541 126.575 120.400 -0.610 0.000 2.687 102 K HA 0.256 4.570 4.320 -0.009 0.000 0.197 102 K C -2.610 173.625 176.600 -0.609 0.000 1.049 102 K CA -1.707 54.302 56.287 -0.463 0.000 1.030 102 K CB 1.213 33.590 32.500 -0.205 0.000 1.261 102 K HN 0.547 nan 8.250 nan 0.000 0.565 103 P HA 0.018 nan 4.420 nan 0.000 0.271 103 P C -0.241 176.925 177.300 -0.224 0.000 1.233 103 P CA -0.329 62.475 63.100 -0.493 0.000 0.789 103 P CB 0.558 31.944 31.700 -0.524 0.000 0.951 104 A N 1.584 124.330 122.820 -0.123 0.000 2.386 104 A HA 0.472 4.787 4.320 -0.009 0.000 0.246 104 A C 0.283 177.862 177.584 -0.008 0.000 1.089 104 A CA 0.200 52.208 52.037 -0.048 0.000 0.790 104 A CB -0.117 18.870 19.000 -0.021 0.000 1.042 104 A HN 0.631 nan 8.150 nan 0.000 0.497 105 R N -0.535 119.975 120.500 0.017 0.000 2.594 105 R HA 0.576 4.910 4.340 -0.009 0.000 0.265 105 R C -1.483 174.847 176.300 0.049 0.000 1.070 105 R CA -0.041 56.084 56.100 0.043 0.000 0.909 105 R CB 1.751 32.064 30.300 0.021 0.000 1.243 105 R HN 1.232 nan 8.270 nan 0.000 0.455 106 A N 2.349 125.214 122.820 0.074 0.000 2.414 106 A HA 0.708 5.022 4.320 -0.009 0.000 0.306 106 A C -1.504 176.148 177.584 0.114 0.000 1.054 106 A CA -0.632 51.463 52.037 0.096 0.000 0.724 106 A CB 1.657 20.727 19.000 0.117 0.000 1.267 106 A HN 0.787 nan 8.150 nan 0.000 0.418 107 C N 3.178 122.546 119.300 0.114 0.000 2.686 107 C HA 0.968 5.422 4.460 -0.009 0.000 0.318 107 C C -1.364 173.687 174.990 0.103 0.000 1.160 107 C CA -0.877 58.160 59.018 0.032 0.000 1.396 107 C CB -0.045 27.701 27.740 0.010 0.000 1.924 107 C HN 1.374 nan 8.230 nan 0.000 0.471 108 F N 2.914 122.776 119.950 -0.146 0.000 2.773 108 F HA 0.821 5.343 4.527 -0.008 0.000 0.314 108 F C -0.689 175.030 175.800 -0.136 0.000 1.160 108 F CA -0.660 57.251 58.000 -0.149 0.000 0.920 108 F CB 0.919 39.855 39.000 -0.107 0.000 1.323 108 F HN 0.793 nan 8.300 nan 0.000 0.457 109 A N 1.687 124.537 122.820 0.050 0.000 2.258 109 A HA 0.836 5.150 4.320 -0.009 0.000 0.316 109 A C -0.096 177.561 177.584 0.121 0.000 1.279 109 A CA -0.218 51.795 52.037 -0.040 0.000 0.876 109 A CB 0.072 19.053 19.000 -0.033 0.000 1.170 109 A HN 1.522 nan 8.150 nan 0.000 0.520 110 A N 1.797 124.631 122.820 0.024 0.000 2.366 110 A HA 0.552 4.866 4.320 -0.009 0.000 0.249 110 A C 1.532 179.146 177.584 0.049 0.000 1.084 110 A CA 0.258 52.364 52.037 0.114 0.000 0.794 110 A CB -0.001 19.016 19.000 0.028 0.000 1.034 110 A HN 1.938 nan 8.150 nan 0.000 0.491 111 A N 0.698 123.551 122.820 0.054 0.000 1.933 111 A HA 0.399 4.713 4.320 -0.009 0.000 0.218 111 A C 1.161 178.748 177.584 0.005 0.000 1.175 111 A CA 2.152 54.202 52.037 0.022 0.000 0.628 111 A CB -0.500 18.512 19.000 0.021 0.000 0.814 111 A HN 2.477 nan 8.150 nan 0.000 0.444 112 A N -2.486 120.338 122.820 0.006 0.000 2.567 112 A HA 0.623 4.938 4.320 -0.009 0.000 0.291 112 A C -1.212 176.369 177.584 -0.005 0.000 1.048 112 A CA -0.609 51.424 52.037 -0.007 0.000 0.661 112 A CB 0.289 19.287 19.000 -0.003 0.000 1.288 112 A HN 0.335 nan 8.150 nan 0.000 0.424 113 L N 0.275 121.492 121.223 -0.010 0.000 2.301 113 L HA 0.603 4.937 4.340 -0.009 0.000 0.264 113 L C -2.392 174.492 176.870 0.024 0.000 1.016 113 L CA -2.341 52.498 54.840 -0.002 0.000 0.821 113 L CB 2.128 44.179 42.059 -0.013 0.000 1.346 113 L HN 0.465 nan 8.230 nan 0.000 0.429 114 P HA 0.092 nan 4.420 nan 0.000 0.269 114 P C -0.257 177.109 177.300 0.110 0.000 1.209 114 P CA -0.161 62.964 63.100 0.041 0.000 0.776 114 P CB 0.602 32.304 31.700 0.003 0.000 0.876 115 K N 1.209 121.676 120.400 0.112 0.000 3.209 115 K HA -0.138 4.176 4.320 -0.009 0.000 0.289 115 K C 1.175 177.909 176.600 0.223 0.000 1.191 115 K CA 1.158 57.565 56.287 0.199 0.000 0.851 115 K CB -2.529 30.126 32.500 0.259 0.000 1.242 115 K HN 1.248 nan 8.250 nan 0.000 0.480 116 G N -1.580 107.270 108.800 0.083 0.000 2.168 116 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.263 116 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.263 116 G C 0.378 175.189 174.900 -0.147 0.000 0.977 116 G CA 0.538 45.621 45.100 -0.029 0.000 0.659 116 G HN 1.995 nan 8.290 nan 0.000 0.533 117 A N -0.431 122.360 122.820 -0.049 0.000 2.561 117 A HA 0.548 4.862 4.320 -0.009 0.000 0.234 117 A C 1.514 179.025 177.584 -0.122 0.000 1.055 117 A CA 0.783 52.757 52.037 -0.104 0.000 0.756 117 A CB 0.181 19.314 19.000 0.222 0.000 0.986 117 A HN 0.848 nan 8.150 nan 0.000 0.505 118 L N 2.032 123.161 121.223 -0.157 0.000 2.446 118 L HA 0.179 4.513 4.340 -0.009 0.000 0.219 118 L C 0.454 177.271 176.870 -0.089 0.000 1.116 118 L CA 0.454 55.227 54.840 -0.111 0.000 0.844 118 L CB -0.105 41.892 42.059 -0.103 0.000 0.970 118 L HN 0.541 nan 8.230 nan 0.000 0.457 119 V N -0.489 119.389 119.914 -0.060 0.000 2.969 119 V HA 0.449 4.564 4.120 -0.009 0.000 0.304 119 V C -1.829 174.235 176.094 -0.050 0.000 1.192 119 V CA -0.452 61.787 62.300 -0.102 0.000 0.962 119 V CB 2.668 34.456 31.823 -0.059 0.000 1.045 119 V HN 0.173 nan 8.190 nan 0.000 0.428 120 E N 3.784 123.914 120.200 -0.117 0.000 2.308 120 E HA 0.739 5.083 4.350 -0.009 0.000 0.275 120 E C -2.199 174.365 176.600 -0.060 0.000 0.890 120 E CA -0.558 55.813 56.400 -0.048 0.000 0.754 120 E CB 2.496 32.166 29.700 -0.049 0.000 1.207 120 E HN 0.606 nan 8.360 nan 0.000 0.426 121 V N 4.050 123.990 119.914 0.043 0.000 2.577 121 V HA 0.338 4.453 4.120 -0.009 0.000 0.303 121 V C -0.475 175.696 176.094 0.129 0.000 1.042 121 V CA -0.722 61.644 62.300 0.109 0.000 0.872 121 V CB 1.665 33.636 31.823 0.246 0.000 0.998 121 V HN 0.766 nan 8.190 nan 0.000 0.423 122 E N 3.581 123.861 120.200 0.135 0.000 2.299 122 E HA 0.906 5.251 4.350 -0.009 0.000 0.260 122 E C -0.776 175.926 176.600 0.170 0.000 0.944 122 E CA -0.796 55.689 56.400 0.141 0.000 0.815 122 E CB 2.465 32.240 29.700 0.125 0.000 1.252 122 E HN 0.850 nan 8.360 nan 0.000 0.418 123 C N -0.606 118.787 119.300 0.155 0.000 3.303 123 C HA 0.721 5.175 4.460 -0.009 0.000 0.340 123 C C -1.266 173.776 174.990 0.086 0.000 1.274 123 C CA -0.888 58.216 59.018 0.143 0.000 1.234 123 C CB -0.342 27.509 27.740 0.185 0.000 1.532 123 C HN 0.843 nan 8.230 nan 0.000 0.483 124 I N 2.009 122.598 120.570 0.032 0.000 2.530 124 I HA 0.810 4.974 4.170 -0.009 0.000 0.297 124 I C 0.495 176.568 176.117 -0.072 0.000 1.011 124 I CA -0.179 61.055 61.300 -0.110 0.000 1.107 124 I CB 1.897 39.793 38.000 -0.174 0.000 1.285 124 I HN 1.191 nan 8.210 nan 0.000 0.436 125 A N 3.129 125.874 122.820 -0.126 0.000 2.569 125 A HA 0.813 5.127 4.320 -0.009 0.000 0.290 125 A C -0.718 176.810 177.584 -0.093 0.000 1.136 125 A CA -0.550 51.454 52.037 -0.055 0.000 0.710 125 A CB 1.968 20.969 19.000 0.002 0.000 1.303 125 A HN 0.546 nan 8.150 nan 0.000 0.413 126 T N -0.056 114.470 114.554 -0.047 0.000 2.952 126 T HA 0.688 5.032 4.350 -0.009 0.000 0.286 126 T C -0.131 174.553 174.700 -0.027 0.000 1.024 126 T CA -0.438 61.638 62.100 -0.040 0.000 1.029 126 T CB 0.240 69.095 68.868 -0.022 0.000 1.094 126 T HN 0.490 nan 8.240 nan 0.000 0.515 127 L N 0.000 121.213 121.223 -0.017 0.000 2.949 127 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 127 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 127 L CB 0.000 42.059 42.059 0.000 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502