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 3c5o_1_C DATA FIRST_RESID 2 DATA SEQUENCE TPTLETKYVF TITARIGDVT SAGXXXXGVR RIIPILGGEV KGEGISGQVL DATA SEQUENCE PFGADFQIIR PNELIELEAK YAFETDDGAV VYVENVGIRF GPVELLRKLK DATA SEQUENCE RGEPVDPKVI YFRTRPRFET GHPNYQWLXQ YLFVGSAARH ADRVVIDVHQ DATA SEQUENCE VL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 P HA 0.390 nan 4.420 nan 0.000 0.266 3 P C -0.198 177.109 177.300 0.010 0.000 1.193 3 P CA -0.023 63.082 63.100 0.009 0.000 0.770 3 P CB 0.417 32.122 31.700 0.009 0.000 0.836 4 T N -0.200 114.361 114.554 0.011 0.000 2.887 4 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 4 T C -0.970 173.739 174.700 0.015 0.000 1.021 4 T CA -0.872 61.235 62.100 0.013 0.000 1.000 4 T CB 1.203 70.079 68.868 0.012 0.000 1.034 4 T HN 0.253 nan 8.240 nan 0.000 0.467 5 L N 1.499 122.731 121.223 0.016 0.000 2.385 5 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 5 L C -0.685 176.197 176.870 0.020 0.000 0.990 5 L CA -0.359 54.492 54.840 0.019 0.000 0.821 5 L CB 1.936 44.006 42.059 0.018 0.000 1.279 5 L HN 0.854 nan 8.230 nan 0.000 0.412 6 E N 2.296 122.511 120.200 0.025 0.000 2.183 6 E HA 0.635 4.985 4.350 -0.000 0.000 0.271 6 E C -0.896 175.725 176.600 0.035 0.000 0.919 6 E CA -0.549 55.868 56.400 0.028 0.000 0.781 6 E CB 1.863 31.580 29.700 0.029 0.000 1.140 6 E HN 0.693 nan 8.360 nan 0.000 0.402 7 T N -0.055 114.525 114.554 0.043 0.000 2.864 7 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 7 T C -0.759 174.001 174.700 0.100 0.000 1.082 7 T CA -0.999 61.141 62.100 0.067 0.000 1.009 7 T CB 1.941 70.852 68.868 0.071 0.000 1.234 7 T HN 0.304 nan 8.240 nan 0.000 0.526 8 K N 1.110 121.594 120.400 0.140 0.000 2.581 8 K HA 0.281 4.601 4.320 -0.000 0.000 0.249 8 K C -1.696 175.012 176.600 0.180 0.000 0.966 8 K CA -0.798 55.574 56.287 0.141 0.000 0.811 8 K CB 1.765 34.290 32.500 0.042 0.000 1.223 8 K HN 0.769 nan 8.250 nan 0.000 0.438 9 Y N 4.522 124.886 120.300 0.107 0.000 2.632 9 Y HA 0.003 4.553 4.550 -0.000 0.000 0.329 9 Y C 0.662 176.507 175.900 -0.091 0.000 1.174 9 Y CA 0.695 58.704 58.100 -0.152 0.000 1.469 9 Y CB 0.668 39.038 38.460 -0.152 0.000 1.242 9 Y HN 0.362 nan 8.280 nan 0.000 0.540 10 V N 4.345 123.713 119.914 -0.909 0.000 3.219 10 V HA 0.390 4.510 4.120 -0.000 0.000 0.240 10 V C -0.304 175.429 176.094 -0.602 0.000 1.222 10 V CA 0.571 62.553 62.300 -0.530 0.000 1.181 10 V CB -0.499 31.337 31.823 0.022 0.000 0.941 10 V HN 0.774 nan 8.190 nan 0.000 0.471 11 F N -1.695 117.688 119.950 -0.946 0.000 2.858 11 F HA 0.795 5.321 4.527 -0.000 0.000 0.319 11 F C -1.149 174.480 175.800 -0.285 0.000 1.166 11 F CA -0.665 57.019 58.000 -0.527 0.000 0.899 11 F CB 1.126 39.958 39.000 -0.281 0.000 1.332 11 F HN -0.243 nan 8.300 nan 0.000 0.461 12 T N 2.440 117.123 114.554 0.216 0.000 2.809 12 T HA 0.599 4.948 4.350 -0.000 0.000 0.284 12 T C -0.602 174.174 174.700 0.128 0.000 0.992 12 T CA -0.334 61.857 62.100 0.152 0.000 0.957 12 T CB 1.139 70.107 68.868 0.166 0.000 0.942 12 T HN 0.566 nan 8.240 nan 0.000 0.439 13 I N 3.299 123.933 120.570 0.106 0.000 2.312 13 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 13 I C 0.411 176.546 176.117 0.030 0.000 1.031 13 I CA -0.341 60.998 61.300 0.065 0.000 1.293 13 I CB 0.977 39.075 38.000 0.163 0.000 1.403 13 I HN 0.486 nan 8.210 nan 0.000 0.484 14 T N 6.035 120.587 114.554 -0.003 0.000 2.758 14 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 14 T C -0.068 174.603 174.700 -0.047 0.000 0.981 14 T CA -0.547 61.545 62.100 -0.013 0.000 0.965 14 T CB 1.263 70.124 68.868 -0.011 0.000 0.927 14 T HN 0.653 nan 8.240 nan 0.000 0.448 15 A N 3.686 126.462 122.820 -0.073 0.000 2.287 15 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 15 A C -0.033 177.487 177.584 -0.107 0.000 1.220 15 A CA -0.852 51.092 52.037 -0.155 0.000 0.835 15 A CB 0.655 19.473 19.000 -0.303 0.000 1.180 15 A HN 0.674 nan 8.150 nan 0.000 0.500 16 R N 1.707 122.146 120.500 -0.102 0.000 2.234 16 R HA 0.525 4.865 4.340 -0.000 0.000 0.324 16 R C -0.116 176.139 176.300 -0.076 0.000 1.054 16 R CA -0.025 56.035 56.100 -0.066 0.000 0.912 16 R CB 0.182 30.450 30.300 -0.054 0.000 1.030 16 R HN 0.764 nan 8.270 nan 0.000 0.455 17 I N 0.141 120.681 120.570 -0.051 0.000 2.750 17 I HA 0.848 5.018 4.170 -0.000 0.000 0.308 17 I C 0.316 176.412 176.117 -0.035 0.000 1.016 17 I CA -0.968 60.301 61.300 -0.053 0.000 1.098 17 I CB 2.291 40.265 38.000 -0.044 0.000 1.279 17 I HN 0.543 nan 8.210 nan 0.000 0.454 18 G N 1.870 110.648 108.800 -0.037 0.000 3.075 18 G HA2 0.416 4.376 3.960 -0.000 0.000 0.253 18 G HA3 0.416 4.376 3.960 -0.000 0.000 0.253 18 G C -1.302 173.585 174.900 -0.022 0.000 1.353 18 G CA -0.657 44.429 45.100 -0.024 0.000 1.051 18 G HN 0.683 nan 8.290 nan 0.000 0.553 19 D N -0.227 120.164 120.400 -0.015 0.000 2.423 19 D HA 0.304 4.944 4.640 -0.000 0.000 0.238 19 D C 0.842 177.132 176.300 -0.016 0.000 1.142 19 D CA 0.120 54.113 54.000 -0.011 0.000 0.884 19 D CB 1.521 42.318 40.800 -0.005 0.000 1.199 19 D HN 0.366 nan 8.370 nan 0.000 0.438 20 V N -0.171 119.735 119.914 -0.014 0.000 2.686 20 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 20 V C -0.181 175.909 176.094 -0.006 0.000 1.057 20 V CA -0.336 61.955 62.300 -0.015 0.000 1.012 20 V CB 1.599 33.413 31.823 -0.014 0.000 1.006 20 V HN 0.516 nan 8.190 nan 0.000 0.477 21 T N 3.976 118.529 114.554 -0.003 0.000 2.812 21 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 21 T C -0.287 174.424 174.700 0.019 0.000 0.990 21 T CA -0.294 61.812 62.100 0.010 0.000 0.960 21 T CB 1.313 70.192 68.868 0.017 0.000 0.948 21 T HN 0.881 nan 8.240 nan 0.000 0.438 22 S N 0.910 116.622 115.700 0.020 0.000 2.472 22 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 22 S C 1.072 175.689 174.600 0.028 0.000 1.099 22 S CA -0.530 57.684 58.200 0.023 0.000 1.077 22 S CB 0.964 64.174 63.200 0.016 0.000 1.031 22 S HN 0.837 nan 8.310 nan 0.000 0.487 23 A N 3.212 126.052 122.820 0.034 0.000 2.044 23 A HA 0.643 4.963 4.320 -0.000 0.000 0.213 23 A C 1.141 178.740 177.584 0.025 0.000 1.169 23 A CA 0.756 52.813 52.037 0.034 0.000 0.724 23 A CB -0.776 18.250 19.000 0.043 0.000 0.840 23 A HN 1.663 nan 8.150 nan 0.000 0.463 30 V N 2.000 121.922 119.914 0.013 0.000 2.432 30 V HA 0.653 4.773 4.120 -0.000 0.000 0.275 30 V C 0.314 176.423 176.094 0.025 0.000 1.043 30 V CA -0.428 61.883 62.300 0.018 0.000 0.925 30 V CB 1.075 32.908 31.823 0.015 0.000 0.985 30 V HN 0.677 nan 8.190 nan 0.000 0.466 31 R N 5.523 126.042 120.500 0.033 0.000 2.265 31 R HA 0.646 4.986 4.340 -0.000 0.000 0.319 31 R C -0.202 176.130 176.300 0.053 0.000 1.006 31 R CA -0.387 55.743 56.100 0.050 0.000 0.880 31 R CB 0.687 31.020 30.300 0.056 0.000 1.077 31 R HN 0.905 nan 8.270 nan 0.000 0.454 32 R N 3.073 123.609 120.500 0.059 0.000 2.774 32 R HA 0.585 4.925 4.340 -0.000 0.000 0.272 32 R C -1.348 174.979 176.300 0.043 0.000 1.000 32 R CA -0.914 55.213 56.100 0.045 0.000 0.906 32 R CB 1.258 31.570 30.300 0.020 0.000 1.227 32 R HN 0.482 nan 8.270 nan 0.000 0.468 33 I N 2.557 123.134 120.570 0.011 0.000 2.447 33 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 33 I C -0.813 175.242 176.117 -0.103 0.000 1.023 33 I CA -0.659 60.601 61.300 -0.067 0.000 1.083 33 I CB 2.170 40.168 38.000 -0.004 0.000 1.245 33 I HN 0.500 nan 8.210 nan 0.000 0.434 34 I N 8.095 128.567 120.570 -0.165 0.000 2.382 34 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 34 I C -2.379 173.642 176.117 -0.160 0.000 1.007 34 I CA -1.888 59.338 61.300 -0.123 0.000 1.142 34 I CB 1.359 39.307 38.000 -0.087 0.000 1.289 34 I HN 0.243 nan 8.210 nan 0.000 0.453 35 P HA 0.196 nan 4.420 nan 0.000 0.271 35 P C -0.522 176.720 177.300 -0.095 0.000 1.216 35 P CA 0.017 63.059 63.100 -0.095 0.000 0.771 35 P CB 0.542 32.216 31.700 -0.044 0.000 0.864 36 I N 3.693 124.201 120.570 -0.103 0.000 2.325 36 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 36 I C 1.286 177.344 176.117 -0.099 0.000 1.019 36 I CA -0.027 61.187 61.300 -0.144 0.000 1.302 36 I CB 0.560 38.418 38.000 -0.237 0.000 1.401 36 I HN 0.269 nan 8.210 nan 0.000 0.485 37 L N 5.809 126.976 121.223 -0.093 0.000 2.556 37 L HA 0.485 4.824 4.340 -0.000 0.000 0.226 37 L C 1.059 177.885 176.870 -0.073 0.000 1.089 37 L CA 0.030 54.834 54.840 -0.059 0.000 0.864 37 L CB -0.025 42.011 42.059 -0.039 0.000 1.067 37 L HN 0.866 nan 8.230 nan 0.000 0.477 38 G N -1.024 107.713 108.800 -0.105 0.000 2.455 38 G HA2 0.438 4.398 3.960 -0.000 0.000 0.223 38 G HA3 0.438 4.398 3.960 -0.000 0.000 0.223 38 G C -0.658 174.183 174.900 -0.100 0.000 1.226 38 G CA 0.028 45.071 45.100 -0.096 0.000 0.948 38 G HN 0.336 nan 8.290 nan 0.000 0.478 39 G N -1.065 107.692 108.800 -0.071 0.000 2.353 39 G HA2 0.597 4.557 3.960 -0.000 0.000 0.615 39 G HA3 0.597 4.557 3.960 -0.000 0.000 0.615 39 G C -0.625 174.241 174.900 -0.057 0.000 1.280 39 G CA 0.808 45.869 45.100 -0.064 0.000 1.000 39 G HN 2.055 nan 8.290 nan 0.000 0.516 40 E N -2.274 117.889 120.200 -0.062 0.000 2.433 40 E HA 0.769 5.119 4.350 -0.000 0.000 0.273 40 E C -1.189 175.331 176.600 -0.133 0.000 0.950 40 E CA -1.100 55.249 56.400 -0.085 0.000 0.796 40 E CB 2.300 31.960 29.700 -0.067 0.000 1.330 40 E HN 1.017 nan 8.360 nan 0.000 0.455 41 V N 0.856 120.639 119.914 -0.219 0.000 2.588 41 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 41 V C -0.693 175.265 176.094 -0.226 0.000 1.042 41 V CA -0.771 61.334 62.300 -0.326 0.000 0.877 41 V CB 1.446 32.776 31.823 -0.820 0.000 0.996 41 V HN 0.706 nan 8.190 nan 0.000 0.425 42 K N 2.592 122.926 120.400 -0.110 0.000 2.535 42 K HA 0.791 5.111 4.320 -0.000 0.000 0.250 42 K C -0.368 176.259 176.600 0.046 0.000 0.948 42 K CA -0.124 56.140 56.287 -0.039 0.000 0.796 42 K CB 2.224 34.722 32.500 -0.003 0.000 1.216 42 K HN 1.035 nan 8.250 nan 0.000 0.432 43 G N 1.883 110.701 108.800 0.030 0.000 2.430 43 G HA2 0.125 4.085 3.960 -0.000 0.000 0.300 43 G HA3 0.125 4.085 3.960 -0.000 0.000 0.300 43 G C -1.568 173.355 174.900 0.038 0.000 1.330 43 G CA -0.877 44.271 45.100 0.079 0.000 0.813 43 G HN 0.530 nan 8.290 nan 0.000 0.487 44 E N 0.393 120.614 120.200 0.036 0.000 2.292 44 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 44 E C 1.222 177.812 176.600 -0.017 0.000 1.093 44 E CA 1.068 57.467 56.400 -0.001 0.000 0.922 44 E CB 0.600 30.284 29.700 -0.027 0.000 1.001 44 E HN 1.611 nan 8.360 nan 0.000 0.444 45 G N 3.653 112.444 108.800 -0.016 0.000 2.225 45 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 45 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 45 G C 0.284 175.213 174.900 0.050 0.000 0.988 45 G CA -0.086 45.006 45.100 -0.014 0.000 0.625 45 G HN 0.496 nan 8.290 nan 0.000 0.527 46 I N 0.943 121.526 120.570 0.022 0.000 2.362 46 I HA 0.724 4.894 4.170 -0.000 0.000 0.289 46 I C -0.074 175.983 176.117 -0.101 0.000 0.994 46 I CA -0.723 60.551 61.300 -0.044 0.000 1.158 46 I CB 1.178 38.985 38.000 -0.322 0.000 1.315 46 I HN 0.061 nan 8.210 nan 0.000 0.451 47 S N 3.547 119.195 115.700 -0.087 0.000 2.668 47 S HA 0.867 5.337 4.470 -0.000 0.000 0.277 47 S C -0.358 174.180 174.600 -0.103 0.000 1.170 47 S CA -0.396 57.745 58.200 -0.098 0.000 0.994 47 S CB 1.686 64.859 63.200 -0.045 0.000 1.051 47 S HN 1.088 nan 8.310 nan 0.000 0.484 48 G N 2.540 111.255 108.800 -0.142 0.000 2.550 48 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 48 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 48 G C -2.323 172.524 174.900 -0.088 0.000 1.402 48 G CA -0.620 44.425 45.100 -0.092 0.000 0.784 48 G HN 0.507 nan 8.290 nan 0.000 0.482 49 Q N 0.087 119.876 119.800 -0.019 0.000 2.353 49 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 49 Q C -0.292 175.730 176.000 0.037 0.000 1.045 49 Q CA -0.785 55.008 55.803 -0.017 0.000 0.811 49 Q CB 2.685 31.413 28.738 -0.015 0.000 1.305 49 Q HN 0.377 nan 8.270 nan 0.000 0.447 50 V N 3.108 123.033 119.914 0.020 0.000 2.655 50 V HA 0.064 4.183 4.120 -0.000 0.000 0.300 50 V C 0.707 176.766 176.094 -0.057 0.000 1.044 50 V CA -0.027 62.307 62.300 0.056 0.000 1.095 50 V CB 0.199 32.028 31.823 0.010 0.000 0.952 50 V HN 0.583 nan 8.190 nan 0.000 0.485 51 L N 7.256 128.383 121.223 -0.161 0.000 2.418 51 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 51 L C -1.662 174.931 176.870 -0.462 0.000 1.143 51 L CA -1.383 53.240 54.840 -0.360 0.000 0.809 51 L CB 0.926 42.627 42.059 -0.596 0.000 1.124 51 L HN 0.505 nan 8.230 nan 0.000 0.456 52 P HA 0.140 nan 4.420 nan 0.000 0.218 52 P C -1.217 176.104 177.300 0.035 0.000 1.793 52 P CA 0.107 63.150 63.100 -0.095 0.000 0.941 52 P CB -0.637 31.071 31.700 0.013 0.000 1.919 53 F N -2.749 117.234 119.950 0.054 0.000 2.773 53 F HA 0.782 5.309 4.527 0.000 0.000 0.314 53 F C -0.133 175.727 175.800 0.099 0.000 1.160 53 F CA -0.889 57.149 58.000 0.063 0.000 0.920 53 F CB 0.562 39.602 39.000 0.067 0.000 1.323 53 F HN 0.285 nan 8.300 nan 0.000 0.457 54 G N -0.026 109.041 108.800 0.445 0.000 2.541 54 G HA2 0.602 4.562 3.960 -0.000 0.000 0.686 54 G HA3 0.602 4.562 3.960 -0.000 0.000 0.686 54 G C -1.563 173.402 174.900 0.108 0.000 1.286 54 G CA -0.001 45.304 45.100 0.342 0.000 0.894 54 G HN 2.605 nan 8.290 nan 0.000 0.575 55 A N -0.336 122.476 122.820 -0.013 0.000 2.610 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 55 A C -1.342 175.961 177.584 -0.469 0.000 1.086 55 A CA 0.092 51.906 52.037 -0.372 0.000 0.677 55 A CB 2.058 20.634 19.000 -0.707 0.000 1.278 55 A HN 1.109 nan 8.150 nan 0.000 0.414 56 D N 0.889 121.050 120.400 -0.399 0.000 2.317 56 D HA 0.546 5.185 4.640 -0.000 0.000 0.234 56 D C -1.343 174.759 176.300 -0.331 0.000 1.112 56 D CA 0.133 53.998 54.000 -0.225 0.000 0.840 56 D CB 0.296 41.063 40.800 -0.055 0.000 1.078 56 D HN 0.240 nan 8.370 nan 0.000 0.486 57 F N 2.770 122.764 119.950 0.073 0.000 2.350 57 F HA 0.306 4.833 4.527 -0.000 0.000 0.365 57 F C 0.993 176.819 175.800 0.043 0.000 1.122 57 F CA -0.677 57.355 58.000 0.054 0.000 1.139 57 F CB 0.904 39.937 39.000 0.055 0.000 1.220 57 F HN 0.024 nan 8.300 nan 0.000 0.499 58 Q N 3.518 123.408 119.800 0.151 0.000 2.306 58 Q HA 0.667 5.007 4.340 -0.000 0.000 0.265 58 Q C -0.756 175.289 176.000 0.075 0.000 1.022 58 Q CA -0.891 54.966 55.803 0.090 0.000 0.853 58 Q CB 3.088 31.850 28.738 0.039 0.000 1.327 58 Q HN 0.562 nan 8.270 nan 0.000 0.449 59 I N 2.823 123.424 120.570 0.053 0.000 2.389 59 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 59 I C -0.530 175.595 176.117 0.015 0.000 0.999 59 I CA -0.757 60.563 61.300 0.033 0.000 1.129 59 I CB 1.392 39.408 38.000 0.027 0.000 1.288 59 I HN 0.464 nan 8.210 nan 0.000 0.444 60 I N 6.507 127.083 120.570 0.012 0.000 2.301 60 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 60 I C 0.739 176.856 176.117 0.001 0.000 1.046 60 I CA -0.423 60.880 61.300 0.005 0.000 1.282 60 I CB 0.341 38.346 38.000 0.009 0.000 1.409 60 I HN 0.489 nan 8.210 nan 0.000 0.484 61 R N 6.659 127.151 120.500 -0.013 0.000 2.774 61 R HA 0.104 4.444 4.340 -0.000 0.000 0.269 61 R C -1.461 174.836 176.300 -0.005 0.000 1.068 61 R CA -1.188 54.898 56.100 -0.023 0.000 1.180 61 R CB 0.012 30.273 30.300 -0.065 0.000 1.077 61 R HN 0.321 nan 8.270 nan 0.000 0.513 62 P HA -0.092 nan 4.420 nan 0.000 0.226 62 P C 0.118 177.433 177.300 0.025 0.000 1.153 62 P CA 1.089 64.194 63.100 0.009 0.000 0.777 62 P CB 0.089 31.791 31.700 0.003 0.000 0.794 63 N N -0.889 117.830 118.700 0.031 0.000 2.268 63 N HA -0.022 4.718 4.740 -0.000 0.000 0.204 63 N C 0.111 175.719 175.510 0.163 0.000 1.124 63 N CA 0.030 53.132 53.050 0.087 0.000 0.838 63 N CB -0.645 37.895 38.487 0.088 0.000 0.994 63 N HN -0.066 nan 8.380 nan 0.000 0.489 64 E N -1.168 119.096 120.200 0.106 0.000 3.687 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.319 64 E C -0.641 176.064 176.600 0.176 0.000 0.821 64 E CA 0.202 56.673 56.400 0.119 0.000 1.195 64 E CB -1.837 27.933 29.700 0.117 0.000 1.605 64 E HN 0.568 nan 8.360 nan 0.000 0.419 65 L N 0.908 122.203 121.223 0.121 0.000 2.343 65 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 65 L C 0.117 176.987 176.870 0.001 0.000 1.056 65 L CA -0.663 54.216 54.840 0.065 0.000 0.804 65 L CB 0.676 42.530 42.059 -0.342 0.000 1.203 65 L HN -0.014 nan 8.230 nan 0.000 0.440 66 I N 4.040 124.613 120.570 0.005 0.000 2.382 66 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 66 I C -0.517 175.593 176.117 -0.012 0.000 1.007 66 I CA -0.523 60.765 61.300 -0.019 0.000 1.142 66 I CB 1.524 39.487 38.000 -0.061 0.000 1.289 66 I HN 0.649 nan 8.210 nan 0.000 0.453 67 E N 6.950 127.151 120.200 0.001 0.000 2.180 67 E HA 0.371 4.721 4.350 -0.000 0.000 0.283 67 E C -0.970 175.660 176.600 0.050 0.000 1.061 67 E CA -0.444 55.971 56.400 0.026 0.000 0.861 67 E CB 1.141 30.854 29.700 0.022 0.000 1.056 67 E HN 0.405 nan 8.360 nan 0.000 0.407 68 L N 2.938 124.205 121.223 0.074 0.000 2.325 68 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 68 L C 0.315 177.260 176.870 0.124 0.000 1.054 68 L CA -0.133 54.770 54.840 0.105 0.000 0.804 68 L CB 0.954 43.103 42.059 0.150 0.000 1.200 68 L HN 0.548 nan 8.230 nan 0.000 0.436 69 E N 2.635 122.927 120.200 0.153 0.000 2.829 69 E HA 0.493 4.843 4.350 -0.000 0.000 0.350 69 E C -1.654 175.104 176.600 0.264 0.000 1.119 69 E CA -0.343 56.165 56.400 0.180 0.000 0.764 69 E CB 1.170 30.976 29.700 0.176 0.000 1.576 69 E HN 0.704 nan 8.360 nan 0.000 0.379 70 A N 3.581 126.538 122.820 0.228 0.000 2.324 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.330 70 A C -0.649 177.116 177.584 0.301 0.000 1.165 70 A CA -0.614 51.595 52.037 0.287 0.000 0.813 70 A CB 0.920 20.112 19.000 0.321 0.000 1.197 70 A HN 0.413 nan 8.150 nan 0.000 0.484 71 K N 1.716 122.360 120.400 0.407 0.000 2.545 71 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 71 K C -1.463 175.430 176.600 0.489 0.000 0.948 71 K CA -0.307 56.193 56.287 0.355 0.000 0.827 71 K CB 1.625 34.393 32.500 0.448 0.000 1.128 71 K HN 0.810 nan 8.250 nan 0.000 0.429 72 Y N -0.372 120.064 120.300 0.227 0.000 2.967 72 Y HA 0.852 5.401 4.550 -0.001 0.000 0.311 72 Y C -1.334 174.696 175.900 0.217 0.000 1.555 72 Y CA -1.528 56.692 58.100 0.200 0.000 1.084 72 Y CB 0.963 39.455 38.460 0.054 0.000 1.508 72 Y HN 0.440 nan 8.280 nan 0.000 0.457 73 A N 0.443 123.397 122.820 0.225 0.000 2.569 73 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 73 A C -1.839 175.830 177.584 0.142 0.000 1.136 73 A CA -0.636 51.448 52.037 0.079 0.000 0.710 73 A CB 1.487 20.572 19.000 0.142 0.000 1.303 73 A HN 1.152 nan 8.150 nan 0.000 0.413 74 F N -1.086 118.861 119.950 -0.005 0.000 2.629 74 F HA 0.850 5.377 4.527 -0.000 0.000 0.316 74 F C -0.636 175.098 175.800 -0.110 0.000 1.081 74 F CA -0.777 57.188 58.000 -0.059 0.000 0.954 74 F CB 1.700 40.664 39.000 -0.061 0.000 1.337 74 F HN 0.640 nan 8.300 nan 0.000 0.474 75 E N 1.685 121.973 120.200 0.146 0.000 2.218 75 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 75 E C -0.806 175.813 176.600 0.032 0.000 0.879 75 E CA -0.732 55.673 56.400 0.008 0.000 0.762 75 E CB 1.824 31.522 29.700 -0.003 0.000 1.166 75 E HN 0.936 nan 8.360 nan 0.000 0.415 76 T N 1.301 115.812 114.554 -0.072 0.000 2.754 76 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 76 T C 0.792 175.453 174.700 -0.065 0.000 0.997 76 T CA -0.358 61.682 62.100 -0.100 0.000 0.982 76 T CB 0.659 69.377 68.868 -0.250 0.000 1.027 76 T HN 0.349 nan 8.240 nan 0.000 0.529 77 D N 0.194 120.574 120.400 -0.033 0.000 2.178 77 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 77 D C 1.707 178.008 176.300 0.003 0.000 0.980 77 D CA 1.043 55.038 54.000 -0.008 0.000 0.842 77 D CB -0.286 40.517 40.800 0.006 0.000 0.948 77 D HN 0.635 nan 8.370 nan 0.000 0.472 78 D N 0.054 120.453 120.400 -0.003 0.000 2.178 78 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 78 D C 1.589 177.906 176.300 0.028 0.000 0.980 78 D CA 1.516 55.530 54.000 0.024 0.000 0.842 78 D CB 0.234 41.033 40.800 -0.002 0.000 0.948 78 D HN 0.382 nan 8.370 nan 0.000 0.472 79 G N 0.614 109.391 108.800 -0.038 0.000 2.154 79 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.186 79 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.186 79 G C 0.311 175.192 174.900 -0.032 0.000 1.000 79 G CA 0.062 45.161 45.100 -0.002 0.000 0.664 79 G HN 0.587 nan 8.290 nan 0.000 0.513 80 A N 0.269 122.941 122.820 -0.246 0.000 2.404 80 A HA 0.661 4.981 4.320 -0.000 0.000 0.273 80 A C 0.479 177.885 177.584 -0.298 0.000 1.144 80 A CA 0.147 51.972 52.037 -0.354 0.000 0.806 80 A CB 0.846 19.310 19.000 -0.894 0.000 1.080 80 A HN 1.119 nan 8.150 nan 0.000 0.509 81 V N 4.196 123.997 119.914 -0.188 0.000 2.370 81 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 81 V C -0.169 175.740 176.094 -0.308 0.000 1.029 81 V CA -0.329 61.845 62.300 -0.209 0.000 0.870 81 V CB 1.336 33.113 31.823 -0.076 0.000 0.984 81 V HN 0.594 nan 8.190 nan 0.000 0.451 82 V N 5.697 125.271 119.914 -0.567 0.000 2.407 82 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 82 V C -0.669 175.149 176.094 -0.462 0.000 1.018 82 V CA -0.849 61.038 62.300 -0.688 0.000 0.842 82 V CB 1.408 32.391 31.823 -1.401 0.000 0.996 82 V HN 0.759 nan 8.190 nan 0.000 0.426 83 Y N 6.082 126.212 120.300 -0.283 0.000 2.335 83 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 83 Y C -0.317 175.473 175.900 -0.183 0.000 1.094 83 Y CA -0.577 57.417 58.100 -0.176 0.000 1.253 83 Y CB 1.253 39.661 38.460 -0.088 0.000 1.203 83 Y HN 0.392 nan 8.280 nan 0.000 0.508 84 V N 6.814 126.378 119.914 -0.584 0.000 2.459 84 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 84 V C -0.584 174.945 176.094 -0.943 0.000 1.029 84 V CA -1.046 60.793 62.300 -0.768 0.000 0.874 84 V CB 1.553 32.833 31.823 -0.904 0.000 0.985 84 V HN 0.771 nan 8.190 nan 0.000 0.438 85 E N 3.877 123.592 120.200 -0.808 0.000 2.186 85 E HA 0.302 4.652 4.350 -0.000 0.000 0.255 85 E C -0.882 175.517 176.600 -0.336 0.000 0.881 85 E CA -0.288 55.807 56.400 -0.507 0.000 0.752 85 E CB 1.064 30.487 29.700 -0.460 0.000 1.176 85 E HN 0.746 nan 8.360 nan 0.000 0.421 86 N N 4.021 122.625 118.700 -0.160 0.000 2.511 86 N HA 0.257 4.997 4.740 -0.000 0.000 0.249 86 N C -1.322 174.209 175.510 0.035 0.000 0.971 86 N CA -0.331 52.683 53.050 -0.060 0.000 0.938 86 N CB 1.162 39.676 38.487 0.045 0.000 1.131 86 N HN 0.106 nan 8.380 nan 0.000 0.505 87 V N 1.992 121.916 119.914 0.015 0.000 2.513 87 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 87 V C 0.733 176.872 176.094 0.075 0.000 1.035 87 V CA -0.344 61.988 62.300 0.053 0.000 0.889 87 V CB 1.270 33.111 31.823 0.029 0.000 0.988 87 V HN 0.858 nan 8.190 nan 0.000 0.440 88 G N 3.750 112.614 108.800 0.106 0.000 2.335 88 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 88 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 88 G C -1.638 173.350 174.900 0.147 0.000 1.261 88 G CA -0.070 45.109 45.100 0.133 0.000 0.871 88 G HN 1.155 nan 8.290 nan 0.000 0.491 89 I N -2.437 118.248 120.570 0.192 0.000 2.722 89 I HA 0.893 5.063 4.170 -0.000 0.000 0.295 89 I C -1.035 175.195 176.117 0.189 0.000 1.161 89 I CA -1.209 60.191 61.300 0.165 0.000 1.032 89 I CB 2.616 40.714 38.000 0.163 0.000 1.244 89 I HN 0.659 nan 8.210 nan 0.000 0.421 90 R N 5.263 125.787 120.500 0.040 0.000 2.439 90 R HA 0.700 5.040 4.340 -0.000 0.000 0.310 90 R C -2.241 174.172 176.300 0.189 0.000 0.955 90 R CA -0.385 55.681 56.100 -0.056 0.000 0.853 90 R CB 1.694 31.636 30.300 -0.597 0.000 1.171 90 R HN 0.854 nan 8.270 nan 0.000 0.449 91 F N 2.224 122.229 119.950 0.093 0.000 2.869 91 F HA 0.774 5.301 4.527 0.000 0.000 0.325 91 F C -0.347 175.504 175.800 0.085 0.000 1.184 91 F CA 0.006 58.049 58.000 0.072 0.000 0.951 91 F CB 2.383 41.426 39.000 0.073 0.000 1.421 91 F HN 0.720 nan 8.300 nan 0.000 0.501 92 G N 1.390 109.791 108.800 -0.665 0.000 2.359 92 G HA2 0.197 4.157 3.960 -0.000 0.000 0.303 92 G HA3 0.197 4.157 3.960 -0.000 0.000 0.303 92 G C -3.317 171.251 174.900 -0.555 0.000 1.293 92 G CA -1.035 43.792 45.100 -0.456 0.000 0.964 92 G HN 0.386 nan 8.290 nan 0.000 0.531 93 P HA 0.282 nan 4.420 nan 0.000 0.267 93 P C 1.603 178.800 177.300 -0.172 0.000 1.205 93 P CA 0.446 63.409 63.100 -0.229 0.000 0.765 93 P CB 1.060 32.680 31.700 -0.133 0.000 0.828 94 V N 1.692 121.523 119.914 -0.138 0.000 2.380 94 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 94 V C 2.107 178.174 176.094 -0.045 0.000 1.063 94 V CA 1.765 64.022 62.300 -0.072 0.000 1.055 94 V CB -1.504 30.303 31.823 -0.026 0.000 0.657 94 V HN 0.516 nan 8.190 nan 0.000 0.455 95 E N 0.220 120.393 120.200 -0.044 0.000 2.150 95 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 95 E C 2.173 178.755 176.600 -0.031 0.000 0.985 95 E CA 1.287 57.669 56.400 -0.030 0.000 0.814 95 E CB -0.110 29.574 29.700 -0.026 0.000 0.752 95 E HN 0.673 nan 8.360 nan 0.000 0.466 96 L N 0.515 121.712 121.223 -0.043 0.000 2.141 96 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 96 L C 2.352 179.200 176.870 -0.037 0.000 1.094 96 L CA 0.577 55.394 54.840 -0.038 0.000 0.763 96 L CB -0.226 41.806 42.059 -0.045 0.000 0.908 96 L HN 0.209 nan 8.230 nan 0.000 0.437 97 L N -0.850 120.347 121.223 -0.044 0.000 2.156 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 97 L C 2.690 179.548 176.870 -0.019 0.000 1.095 97 L CA 0.986 55.807 54.840 -0.031 0.000 0.770 97 L CB -0.555 41.495 42.059 -0.015 0.000 0.914 97 L HN 0.219 nan 8.230 nan 0.000 0.439 98 R N 0.525 121.015 120.500 -0.015 0.000 2.115 98 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 98 R C 2.221 178.515 176.300 -0.009 0.000 1.100 98 R CA 0.889 56.984 56.100 -0.009 0.000 0.980 98 R CB -0.187 30.109 30.300 -0.006 0.000 0.875 98 R HN 0.374 nan 8.270 nan 0.000 0.445 99 K N 0.825 121.218 120.400 -0.012 0.000 2.026 99 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 99 K C 2.126 178.721 176.600 -0.008 0.000 1.048 99 K CA 1.118 57.400 56.287 -0.008 0.000 0.929 99 K CB -0.132 32.363 32.500 -0.008 0.000 0.713 99 K HN 0.102 nan 8.250 nan 0.000 0.439 100 L N 1.077 122.290 121.223 -0.016 0.000 2.046 100 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 100 L C 2.455 179.315 176.870 -0.018 0.000 1.077 100 L CA 1.215 56.043 54.840 -0.020 0.000 0.747 100 L CB -0.263 41.771 42.059 -0.041 0.000 0.896 100 L HN 0.147 nan 8.230 nan 0.000 0.432 101 K N -0.169 120.220 120.400 -0.018 0.000 2.442 101 K HA -0.159 4.161 4.320 -0.000 0.000 0.198 101 K C 2.159 178.755 176.600 -0.007 0.000 1.042 101 K CA 0.807 57.086 56.287 -0.014 0.000 0.958 101 K CB 0.140 32.634 32.500 -0.010 0.000 0.766 101 K HN 0.171 nan 8.250 nan 0.000 0.474 102 R N -1.646 118.851 120.500 -0.004 0.000 2.156 102 R HA 0.006 4.345 4.340 -0.000 0.000 0.207 102 R C 0.948 177.249 176.300 0.002 0.000 1.040 102 R CA 0.975 57.075 56.100 -0.001 0.000 1.013 102 R CB 0.566 30.866 30.300 -0.000 0.000 0.931 102 R HN 0.362 nan 8.270 nan 0.000 0.465 103 G N 0.540 109.343 108.800 0.004 0.000 2.211 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.201 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.201 103 G C -0.172 174.738 174.900 0.018 0.000 0.997 103 G CA -0.018 45.089 45.100 0.011 0.000 0.652 103 G HN 0.389 nan 8.290 nan 0.000 0.500 104 E N 2.016 122.224 120.200 0.013 0.000 2.376 104 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 104 E C -2.076 174.538 176.600 0.024 0.000 1.009 104 E CA -1.408 55.001 56.400 0.015 0.000 0.902 104 E CB 0.741 30.446 29.700 0.008 0.000 0.972 104 E HN 0.184 nan 8.360 nan 0.000 0.439 105 P HA 0.044 nan 4.420 nan 0.000 0.271 105 P C -1.280 176.044 177.300 0.040 0.000 1.220 105 P CA -0.127 63.007 63.100 0.056 0.000 0.768 105 P CB 0.873 32.609 31.700 0.061 0.000 0.848 106 V N 2.691 122.629 119.914 0.040 0.000 2.789 106 V HA 0.208 4.328 4.120 -0.000 0.000 0.311 106 V C -0.197 175.915 176.094 0.030 0.000 1.073 106 V CA -0.705 61.608 62.300 0.022 0.000 0.921 106 V CB 2.133 33.956 31.823 -0.000 0.000 1.009 106 V HN 0.461 nan 8.190 nan 0.000 0.426 107 D N 5.948 126.365 120.400 0.029 0.000 2.389 107 D HA 0.148 4.788 4.640 -0.000 0.000 0.263 107 D C -1.540 174.775 176.300 0.026 0.000 1.255 107 D CA -1.460 52.561 54.000 0.035 0.000 0.914 107 D CB 1.695 42.511 40.800 0.027 0.000 1.116 107 D HN 0.200 nan 8.370 nan 0.000 0.502 108 P HA -0.123 nan 4.420 nan 0.000 0.219 108 P C 0.802 178.124 177.300 0.036 0.000 1.146 108 P CA 1.131 64.244 63.100 0.022 0.000 0.808 108 P CB 0.197 31.902 31.700 0.009 0.000 0.779 109 K N -0.764 119.655 120.400 0.032 0.000 2.362 109 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 109 K C 1.458 178.080 176.600 0.036 0.000 1.046 109 K CA 0.837 57.142 56.287 0.031 0.000 0.952 109 K CB -0.249 32.265 32.500 0.024 0.000 0.753 109 K HN 0.088 nan 8.250 nan 0.000 0.466 110 V N 1.235 121.168 119.914 0.031 0.000 3.406 110 V HA 0.007 4.127 4.120 -0.000 0.000 0.263 110 V C 0.831 176.944 176.094 0.032 0.000 1.172 110 V CA 0.546 62.861 62.300 0.024 0.000 1.140 110 V CB -0.184 31.644 31.823 0.008 0.000 0.784 110 V HN 0.143 nan 8.190 nan 0.000 0.467 111 I N -0.545 120.055 120.570 0.051 0.000 2.498 111 I HA 0.301 4.471 4.170 -0.000 0.000 0.301 111 I C -0.431 175.779 176.117 0.154 0.000 0.984 111 I CA -1.058 60.287 61.300 0.074 0.000 1.204 111 I CB 1.090 39.123 38.000 0.055 0.000 1.362 111 I HN 0.152 nan 8.210 nan 0.000 0.471 112 Y N 6.064 126.405 120.300 0.068 0.000 2.404 112 Y HA 0.339 4.889 4.550 -0.000 0.000 0.344 112 Y C -1.017 175.013 175.900 0.216 0.000 0.970 112 Y CA -0.341 57.836 58.100 0.129 0.000 1.180 112 Y CB 0.653 39.191 38.460 0.130 0.000 1.138 112 Y HN 0.394 nan 8.280 nan 0.000 0.510 113 F N 8.156 127.904 119.950 -0.337 0.000 2.824 113 F HA 0.503 5.030 4.527 -0.000 0.000 0.375 113 F C -1.136 174.471 175.800 -0.323 0.000 1.190 113 F CA -0.910 56.957 58.000 -0.223 0.000 1.180 113 F CB 0.193 39.132 39.000 -0.101 0.000 1.477 113 F HN 0.411 nan 8.300 nan 0.000 0.542 114 R N 2.622 123.056 120.500 -0.111 0.000 2.670 114 R HA 0.531 4.871 4.340 -0.000 0.000 0.289 114 R C -0.423 175.897 176.300 0.032 0.000 0.965 114 R CA -0.511 55.489 56.100 -0.166 0.000 0.899 114 R CB 2.065 32.168 30.300 -0.329 0.000 1.173 114 R HN 0.612 nan 8.270 nan 0.000 0.456 115 T N -1.662 112.896 114.554 0.007 0.000 2.865 115 T HA 0.533 4.882 4.350 -0.000 0.000 0.294 115 T C -0.524 174.197 174.700 0.034 0.000 1.119 115 T CA -1.015 61.113 62.100 0.047 0.000 1.007 115 T CB 2.600 71.488 68.868 0.033 0.000 1.225 115 T HN 0.515 nan 8.240 nan 0.000 0.515 116 R N 1.737 122.253 120.500 0.026 0.000 2.358 116 R HA 0.443 4.783 4.340 -0.000 0.000 0.309 116 R C -2.924 173.337 176.300 -0.064 0.000 1.026 116 R CA -2.133 53.976 56.100 0.014 0.000 0.909 116 R CB 1.331 31.645 30.300 0.024 0.000 1.153 116 R HN 0.468 nan 8.270 nan 0.000 0.515 117 P HA 0.244 nan 4.420 nan 0.000 0.285 117 P C -1.145 175.802 177.300 -0.588 0.000 1.259 117 P CA -0.418 62.441 63.100 -0.402 0.000 0.794 117 P CB 1.083 32.504 31.700 -0.465 0.000 0.940 118 R N 2.832 122.923 120.500 -0.681 0.000 2.562 118 R HA 0.572 4.911 4.340 -0.000 0.000 0.298 118 R C -0.953 174.866 176.300 -0.803 0.000 0.961 118 R CA -0.681 55.085 56.100 -0.557 0.000 0.881 118 R CB 0.842 30.985 30.300 -0.260 0.000 1.159 118 R HN 0.360 nan 8.270 nan 0.000 0.450 119 F N 1.176 121.050 119.950 -0.127 0.000 2.522 119 F HA 0.418 4.945 4.527 0.000 0.000 0.324 119 F C 0.176 175.906 175.800 -0.116 0.000 1.077 119 F CA -0.704 57.178 58.000 -0.197 0.000 0.944 119 F CB 1.873 40.745 39.000 -0.214 0.000 1.175 119 F HN 0.264 nan 8.300 nan 0.000 0.468 120 E N 1.345 121.591 120.200 0.077 0.000 2.241 120 E HA 0.584 4.933 4.350 -0.000 0.000 0.263 120 E C -1.327 175.307 176.600 0.056 0.000 0.882 120 E CA -0.815 55.653 56.400 0.112 0.000 0.769 120 E CB 2.415 32.250 29.700 0.224 0.000 1.185 120 E HN 0.641 nan 8.360 nan 0.000 0.415 121 T N -0.467 114.109 114.554 0.037 0.000 2.900 121 T HA 0.441 4.790 4.350 -0.000 0.000 0.303 121 T C 0.640 175.375 174.700 0.059 0.000 1.142 121 T CA -0.927 61.182 62.100 0.015 0.000 1.007 121 T CB 1.756 70.622 68.868 -0.002 0.000 1.156 121 T HN 0.498 nan 8.240 nan 0.000 0.490 122 G N -0.753 108.085 108.800 0.063 0.000 3.126 122 G HA2 0.070 4.030 3.960 -0.000 0.000 0.224 122 G HA3 0.070 4.030 3.960 -0.000 0.000 0.224 122 G C 0.389 175.341 174.900 0.087 0.000 1.142 122 G CA -0.102 45.036 45.100 0.063 0.000 0.759 122 G HN 0.812 nan 8.290 nan 0.000 0.550 123 H N 2.072 121.174 119.070 0.053 0.000 2.767 123 H HA 0.128 4.684 4.556 -0.000 0.000 0.316 123 H C -1.236 174.182 175.328 0.149 0.000 1.059 123 H CA -1.421 54.689 56.048 0.103 0.000 1.461 123 H CB 2.179 32.018 29.762 0.128 0.000 1.475 123 H HN 0.015 nan 8.280 nan 0.000 0.531 124 P HA -0.149 nan 4.420 nan 0.000 0.219 124 P C 0.798 178.222 177.300 0.205 0.000 1.146 124 P CA 1.155 64.297 63.100 0.070 0.000 0.808 124 P CB 0.568 32.240 31.700 -0.047 0.000 0.779 125 N N -1.351 117.596 118.700 0.411 0.000 2.250 125 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 125 N C 0.890 176.487 175.510 0.145 0.000 1.017 125 N CA 0.813 54.001 53.050 0.229 0.000 0.866 125 N CB -0.374 38.220 38.487 0.179 0.000 0.985 125 N HN 0.158 nan 8.380 nan 0.000 0.429 126 Y N 0.314 120.791 120.300 0.295 0.000 2.571 126 Y HA 0.259 4.809 4.550 0.000 0.000 0.275 126 Y C 1.246 177.131 175.900 -0.025 0.000 1.179 126 Y CA -0.279 57.873 58.100 0.085 0.000 1.242 126 Y CB 0.392 38.793 38.460 -0.099 0.000 1.126 126 Y HN -0.033 nan 8.280 nan 0.000 0.524 127 Q N 0.336 120.290 119.800 0.257 0.000 2.297 127 Q HA -0.199 4.140 4.340 -0.000 0.000 0.208 127 Q C 1.982 178.132 176.000 0.250 0.000 0.981 127 Q CA 1.269 57.196 55.803 0.208 0.000 0.876 127 Q CB -0.499 28.358 28.738 0.198 0.000 0.921 127 Q HN 0.816 nan 8.270 nan 0.000 0.446 128 W N 0.683 122.114 121.300 0.219 0.000 2.402 128 W HA -0.020 4.640 4.660 0.001 0.000 0.286 128 W C 0.565 177.368 176.519 0.472 0.000 1.221 128 W CA 0.025 57.565 57.345 0.325 0.000 1.257 128 W CB -0.996 28.612 29.460 0.245 0.000 1.120 128 W HN -0.056 nan 8.180 nan 0.000 0.551 132 Y N -0.276 120.069 120.300 0.075 0.000 2.602 132 Y HA 0.586 5.136 4.550 -0.000 0.000 0.342 132 Y C -0.531 175.210 175.900 -0.265 0.000 1.029 132 Y CA -1.078 56.929 58.100 -0.155 0.000 1.080 132 Y CB 1.459 39.718 38.460 -0.336 0.000 1.284 132 Y HN -0.055 nan 8.280 nan 0.000 0.485 133 L N 1.667 122.795 121.223 -0.158 0.000 2.357 133 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 133 L C -1.406 175.235 176.870 -0.382 0.000 1.080 133 L CA -0.006 54.759 54.840 -0.125 0.000 0.803 133 L CB 0.427 42.467 42.059 -0.033 0.000 1.174 133 L HN 0.422 nan 8.230 nan 0.000 0.443 134 F N 2.127 122.153 119.950 0.127 0.000 2.563 134 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 134 F C -0.440 175.395 175.800 0.059 0.000 1.076 134 F CA -0.930 57.139 58.000 0.114 0.000 0.921 134 F CB 1.885 40.985 39.000 0.166 0.000 1.209 134 F HN -0.046 nan 8.300 nan 0.000 0.462 135 V N 1.602 121.661 119.914 0.242 0.000 2.495 135 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 135 V C 0.121 176.317 176.094 0.170 0.000 1.031 135 V CA -0.801 61.590 62.300 0.152 0.000 0.871 135 V CB 1.679 33.558 31.823 0.093 0.000 0.988 135 V HN 0.913 nan 8.190 nan 0.000 0.432 136 G N 1.820 110.671 108.800 0.086 0.000 2.367 136 G HA2 0.522 4.482 3.960 -0.000 0.000 0.314 136 G HA3 0.522 4.482 3.960 -0.000 0.000 0.314 136 G C -0.546 174.345 174.900 -0.015 0.000 1.130 136 G CA -0.350 44.778 45.100 0.047 0.000 0.864 136 G HN 0.663 nan 8.290 nan 0.000 0.486 137 S N 0.112 115.817 115.700 0.009 0.000 2.596 137 S HA 0.744 5.213 4.470 -0.000 0.000 0.318 137 S C 0.132 174.617 174.600 -0.192 0.000 1.097 137 S CA -0.263 57.882 58.200 -0.093 0.000 1.080 137 S CB 0.734 63.931 63.200 -0.006 0.000 0.991 137 S HN 1.174 nan 8.310 nan 0.000 0.471 138 A N 3.473 126.025 122.820 -0.447 0.000 2.344 138 A HA 1.014 5.334 4.320 -0.000 0.000 0.307 138 A C -0.573 176.749 177.584 -0.437 0.000 1.151 138 A CA -0.636 50.985 52.037 -0.693 0.000 0.842 138 A CB 1.485 19.582 19.000 -1.505 0.000 1.350 138 A HN 1.386 nan 8.150 nan 0.000 0.459 139 A N 0.610 123.271 122.820 -0.265 0.000 2.427 139 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 139 A C -0.651 176.905 177.584 -0.046 0.000 1.036 139 A CA -0.599 51.405 52.037 -0.055 0.000 0.701 139 A CB 1.155 20.106 19.000 -0.082 0.000 1.250 139 A HN 0.622 nan 8.150 nan 0.000 0.412 140 R N 2.239 122.726 120.500 -0.022 0.000 2.294 140 R HA 0.462 4.802 4.340 -0.000 0.000 0.319 140 R C -1.031 175.050 176.300 -0.366 0.000 0.984 140 R CA -0.156 55.915 56.100 -0.047 0.000 0.861 140 R CB 0.375 30.687 30.300 0.019 0.000 1.104 140 R HN 0.946 nan 8.270 nan 0.000 0.451 141 H N 1.134 120.246 119.070 0.070 0.000 2.797 141 H HA 0.320 4.876 4.556 -0.000 0.000 0.362 141 H C 0.700 176.041 175.328 0.021 0.000 1.183 141 H CA -0.336 55.733 56.048 0.035 0.000 1.197 141 H CB 1.862 31.638 29.762 0.023 0.000 1.835 141 H HN 0.621 nan 8.280 nan 0.000 0.567 142 A N 0.580 123.485 122.820 0.142 0.000 1.940 142 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 142 A C 1.482 179.098 177.584 0.053 0.000 1.176 142 A CA 2.291 54.370 52.037 0.069 0.000 0.631 142 A CB -0.381 18.649 19.000 0.049 0.000 0.814 142 A HN 0.782 nan 8.150 nan 0.000 0.446 143 D N -1.624 118.815 120.400 0.065 0.000 2.423 143 D HA 0.072 4.711 4.640 -0.000 0.000 0.208 143 D C 0.793 177.113 176.300 0.032 0.000 1.068 143 D CA 0.298 54.317 54.000 0.032 0.000 0.860 143 D CB -0.057 40.752 40.800 0.014 0.000 0.992 143 D HN 0.682 nan 8.370 nan 0.000 0.504 144 R N -0.771 119.775 120.500 0.077 0.000 2.764 144 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 144 R C -2.059 174.309 176.300 0.114 0.000 1.014 144 R CA -0.923 55.220 56.100 0.070 0.000 0.904 144 R CB 1.519 31.855 30.300 0.059 0.000 1.236 144 R HN -0.166 nan 8.270 nan 0.000 0.466 145 V N 1.966 121.921 119.914 0.068 0.000 2.407 145 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 145 V C -0.537 175.574 176.094 0.029 0.000 1.018 145 V CA -0.795 61.549 62.300 0.072 0.000 0.842 145 V CB 1.791 33.662 31.823 0.080 0.000 0.996 145 V HN 0.549 nan 8.190 nan 0.000 0.426 146 V N 6.320 126.250 119.914 0.027 0.000 2.350 146 V HA 0.458 4.578 4.120 -0.000 0.000 0.276 146 V C -0.047 175.998 176.094 -0.082 0.000 1.028 146 V CA -0.369 61.936 62.300 0.009 0.000 0.860 146 V CB 1.334 33.202 31.823 0.076 0.000 0.990 146 V HN 0.603 nan 8.190 nan 0.000 0.453 147 I N 3.606 124.138 120.570 -0.063 0.000 2.355 147 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 147 I C -0.428 175.668 176.117 -0.034 0.000 0.999 147 I CA -0.412 60.828 61.300 -0.101 0.000 1.163 147 I CB 1.591 39.554 38.000 -0.062 0.000 1.316 147 I HN 0.489 nan 8.210 nan 0.000 0.454 148 D N 6.555 126.944 120.400 -0.019 0.000 2.365 148 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 148 D C -0.021 176.245 176.300 -0.057 0.000 1.190 148 D CA -0.113 53.914 54.000 0.045 0.000 0.867 148 D CB 2.346 43.219 40.800 0.122 0.000 1.050 148 D HN 0.127 nan 8.370 nan 0.000 0.491 149 V N 4.602 124.341 119.914 -0.292 0.000 2.461 149 V HA 0.099 4.219 4.120 -0.000 0.000 0.275 149 V C 0.399 176.209 176.094 -0.472 0.000 1.047 149 V CA -0.301 61.758 62.300 -0.401 0.000 0.955 149 V CB 0.698 32.024 31.823 -0.829 0.000 0.988 149 V HN 0.456 nan 8.190 nan 0.000 0.471 150 H N 4.119 123.190 119.070 0.002 0.000 2.489 150 H HA 0.347 4.903 4.556 -0.000 0.000 0.343 150 H C -0.383 175.050 175.328 0.174 0.000 1.086 150 H CA -0.528 55.564 56.048 0.073 0.000 1.198 150 H CB 2.135 31.950 29.762 0.088 0.000 1.490 150 H HN 0.626 nan 8.280 nan 0.000 0.504 151 Q N 2.809 122.743 119.800 0.222 0.000 2.295 151 Q HA 0.220 4.560 4.340 -0.000 0.000 0.259 151 Q C -0.759 175.226 176.000 -0.026 0.000 0.976 151 Q CA -0.642 55.176 55.803 0.025 0.000 0.923 151 Q CB 0.793 29.537 28.738 0.009 0.000 1.185 151 Q HN 0.389 nan 8.270 nan 0.000 0.410 152 V N 5.835 125.693 119.914 -0.094 0.000 2.470 152 V HA 0.070 4.190 4.120 -0.000 0.000 0.276 152 V C 0.258 176.384 176.094 0.053 0.000 1.040 152 V CA -0.206 62.091 62.300 -0.004 0.000 1.008 152 V CB 0.562 32.383 31.823 -0.003 0.000 0.990 152 V HN 0.694 nan 8.190 nan 0.000 0.477 153 L N 0.000 121.260 121.223 0.062 0.000 2.949 153 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 153 L CA 0.000 54.900 54.840 0.100 0.000 0.813 153 L CB 0.000 42.094 42.059 0.059 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502