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 2a4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 P HA 0.628 nan 4.420 nan 0.000 0.276 2 P C -0.747 176.498 177.300 -0.092 0.000 1.252 2 P CA -0.330 62.714 63.100 -0.093 0.000 0.802 2 P CB 0.502 32.152 31.700 -0.083 0.000 1.035 3 I N 1.599 122.078 120.570 -0.152 0.000 2.379 3 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 3 I C 0.759 176.828 176.117 -0.079 0.000 1.063 3 I CA 0.044 61.273 61.300 -0.119 0.000 1.351 3 I CB 0.543 38.435 38.000 -0.180 0.000 1.410 3 I HN 0.471 nan 8.210 nan 0.000 0.505 4 T N 3.021 117.559 114.554 -0.027 0.000 2.893 4 T HA 0.885 5.235 4.350 -0.000 0.000 0.291 4 T C -0.611 174.107 174.700 0.030 0.000 1.028 4 T CA -0.865 61.240 62.100 0.009 0.000 0.995 4 T CB 2.358 71.244 68.868 0.029 0.000 1.051 4 T HN 0.651 nan 8.240 nan 0.000 0.470 5 A N 1.736 124.588 122.820 0.053 0.000 2.539 5 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 5 A C -1.586 176.071 177.584 0.121 0.000 1.073 5 A CA -1.166 50.890 52.037 0.032 0.000 0.700 5 A CB 1.330 20.326 19.000 -0.007 0.000 1.296 5 A HN 1.395 nan 8.150 nan 0.000 0.405 6 Y N -1.054 119.257 120.300 0.018 0.000 2.524 6 Y HA 0.861 5.411 4.550 -0.000 0.000 0.347 6 Y C -0.287 175.625 175.900 0.020 0.000 1.005 6 Y CA -1.021 57.092 58.100 0.021 0.000 1.025 6 Y CB 1.293 39.762 38.460 0.015 0.000 1.275 6 Y HN 1.088 nan 8.280 nan 0.000 0.460 7 A N 2.839 125.784 122.820 0.207 0.000 2.337 7 A HA 0.800 5.120 4.320 -0.000 0.000 0.331 7 A C -1.180 176.510 177.584 0.177 0.000 1.137 7 A CA -0.934 51.166 52.037 0.106 0.000 0.807 7 A CB 1.533 20.574 19.000 0.069 0.000 1.250 7 A HN 0.835 nan 8.150 nan 0.000 0.468 8 Q N 0.822 120.688 119.800 0.109 0.000 2.271 8 Q HA 0.286 4.626 4.340 -0.000 0.000 0.268 8 Q C -1.160 174.867 176.000 0.046 0.000 1.021 8 Q CA -0.421 55.444 55.803 0.103 0.000 0.802 8 Q CB 2.523 31.346 28.738 0.141 0.000 1.282 8 Q HN 0.831 nan 8.270 nan 0.000 0.431 9 Q N 1.333 121.155 119.800 0.036 0.000 2.288 9 Q HA 0.160 4.500 4.340 -0.000 0.000 0.258 9 Q C 0.298 176.302 176.000 0.007 0.000 0.957 9 Q CA 0.288 56.099 55.803 0.014 0.000 0.919 9 Q CB 0.898 29.646 28.738 0.016 0.000 1.185 9 Q HN 0.845 nan 8.270 nan 0.000 0.408 10 T N 1.012 115.561 114.554 -0.009 0.000 3.014 10 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 10 T C 0.409 175.097 174.700 -0.019 0.000 1.060 10 T CA -0.148 61.944 62.100 -0.014 0.000 1.040 10 T CB 0.151 69.004 68.868 -0.024 0.000 0.971 10 T HN 0.718 nan 8.240 nan 0.000 0.497 11 R N -0.266 120.220 120.500 -0.023 0.000 2.663 11 R HA 0.651 4.991 4.340 -0.000 0.000 0.267 11 R C -0.389 175.900 176.300 -0.019 0.000 1.038 11 R CA -0.978 55.109 56.100 -0.023 0.000 0.886 11 R CB 0.657 30.938 30.300 -0.032 0.000 1.249 11 R HN 0.065 nan 8.270 nan 0.000 0.463 12 G N 0.670 109.461 108.800 -0.014 0.000 2.537 12 G HA2 0.320 4.280 3.960 -0.000 0.000 0.297 12 G HA3 0.320 4.280 3.960 -0.000 0.000 0.297 12 G C 0.501 175.395 174.900 -0.011 0.000 1.310 12 G CA -0.748 44.346 45.100 -0.009 0.000 1.027 12 G HN 0.507 nan 8.290 nan 0.000 0.505 13 L N -0.317 120.903 121.223 -0.005 0.000 1.990 13 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 13 L C 2.521 179.387 176.870 -0.007 0.000 1.072 13 L CA 1.884 56.722 54.840 -0.004 0.000 0.755 13 L CB -0.670 41.391 42.059 0.003 0.000 0.889 13 L HN 0.435 nan 8.230 nan 0.000 0.432 14 L N -0.338 120.881 121.223 -0.006 0.000 2.093 14 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 14 L C 2.338 179.201 176.870 -0.012 0.000 1.085 14 L CA 1.949 56.785 54.840 -0.007 0.000 0.755 14 L CB -1.323 40.733 42.059 -0.005 0.000 0.904 14 L HN 0.352 nan 8.230 nan 0.000 0.435 15 G N -1.654 107.137 108.800 -0.015 0.000 2.408 15 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 15 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 15 G C 1.841 176.724 174.900 -0.028 0.000 1.150 15 G CA 0.845 45.932 45.100 -0.021 0.000 0.776 15 G HN 0.551 nan 8.290 nan 0.000 0.542 16 C N 0.547 119.830 119.300 -0.029 0.000 2.436 16 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 16 C C 2.866 177.837 174.990 -0.032 0.000 1.241 16 C CA 0.942 59.938 59.018 -0.037 0.000 1.721 16 C CB -1.076 26.642 27.740 -0.036 0.000 2.043 16 C HN 0.462 nan 8.230 nan 0.000 0.472 17 I N 0.832 121.390 120.570 -0.021 0.000 2.163 17 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 17 I C 2.438 178.544 176.117 -0.018 0.000 1.085 17 I CA 1.996 63.287 61.300 -0.015 0.000 1.347 17 I CB -0.513 37.483 38.000 -0.008 0.000 1.044 17 I HN 0.369 nan 8.210 nan 0.000 0.408 18 I N 0.409 120.968 120.570 -0.019 0.000 2.179 18 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 18 I C 2.535 178.636 176.117 -0.027 0.000 1.088 18 I CA 1.636 62.924 61.300 -0.020 0.000 1.357 18 I CB -0.661 37.328 38.000 -0.019 0.000 1.051 18 I HN 0.236 nan 8.210 nan 0.000 0.409 19 T N -0.512 114.021 114.554 -0.034 0.000 2.788 19 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 19 T C 2.103 176.773 174.700 -0.050 0.000 1.044 19 T CA 1.647 63.719 62.100 -0.046 0.000 1.139 19 T CB -0.224 68.610 68.868 -0.057 0.000 0.867 19 T HN 0.271 nan 8.240 nan 0.000 0.454 20 S N 0.522 116.196 115.700 -0.044 0.000 2.356 20 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 20 S C 1.852 176.435 174.600 -0.029 0.000 1.032 20 S CA 0.869 59.045 58.200 -0.039 0.000 1.005 20 S CB -0.323 62.862 63.200 -0.026 0.000 0.867 20 S HN 0.189 nan 8.310 nan 0.000 0.449 21 L N 1.454 122.663 121.223 -0.022 0.000 2.023 21 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 21 L C 3.005 179.863 176.870 -0.020 0.000 1.073 21 L CA 2.289 57.120 54.840 -0.016 0.000 0.745 21 L CB -1.814 40.238 42.059 -0.012 0.000 0.900 21 L HN 0.518 nan 8.230 nan 0.000 0.435 22 T N -3.292 111.248 114.554 -0.024 0.000 2.788 22 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 22 T C 1.680 176.360 174.700 -0.032 0.000 1.044 22 T CA 1.021 63.105 62.100 -0.026 0.000 1.139 22 T CB -0.758 68.094 68.868 -0.027 0.000 0.867 22 T HN 0.468 nan 8.240 nan 0.000 0.454 23 G N 1.593 110.368 108.800 -0.042 0.000 2.168 23 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 23 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 23 G C 0.161 175.023 174.900 -0.063 0.000 0.977 23 G CA 0.300 45.367 45.100 -0.056 0.000 0.659 23 G HN 0.905 nan 8.290 nan 0.000 0.533 24 R N 0.494 120.961 120.500 -0.055 0.000 2.288 24 R HA 0.513 4.853 4.340 -0.000 0.000 0.326 24 R C -1.554 174.711 176.300 -0.058 0.000 0.959 24 R CA -0.640 55.428 56.100 -0.054 0.000 0.834 24 R CB 0.716 30.992 30.300 -0.040 0.000 1.157 24 R HN 0.092 nan 8.270 nan 0.000 0.470 25 D N 3.254 123.611 120.400 -0.071 0.000 2.381 25 D HA 0.186 4.826 4.640 -0.000 0.000 0.235 25 D C -0.087 176.177 176.300 -0.061 0.000 1.068 25 D CA -0.489 53.468 54.000 -0.071 0.000 0.832 25 D CB 1.467 42.210 40.800 -0.094 0.000 1.101 25 D HN 0.336 nan 8.370 nan 0.000 0.515 26 K N 2.331 122.702 120.400 -0.048 0.000 2.374 26 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 26 K C 0.123 176.701 176.600 -0.038 0.000 1.023 26 K CA -0.178 56.085 56.287 -0.040 0.000 1.103 26 K CB -0.171 32.310 32.500 -0.032 0.000 0.848 26 K HN 0.526 nan 8.250 nan 0.000 0.528 27 N N 2.036 120.710 118.700 -0.042 0.000 2.441 27 N HA -0.061 4.679 4.740 -0.000 0.000 0.251 27 N C 0.114 175.601 175.510 -0.037 0.000 1.242 27 N CA 0.167 53.194 53.050 -0.037 0.000 0.898 27 N CB 0.542 39.004 38.487 -0.042 0.000 1.100 27 N HN 0.098 nan 8.380 nan 0.000 0.443 28 Q N 1.626 121.409 119.800 -0.027 0.000 2.327 28 Q HA 0.250 4.590 4.340 -0.000 0.000 0.254 28 Q C -1.116 174.868 176.000 -0.027 0.000 0.952 28 Q CA -0.425 55.364 55.803 -0.024 0.000 0.884 28 Q CB 0.914 29.643 28.738 -0.014 0.000 1.224 28 Q HN 0.277 nan 8.270 nan 0.000 0.422 29 V N 3.574 123.471 119.914 -0.029 0.000 2.547 29 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 29 V C -0.594 175.487 176.094 -0.021 0.000 1.040 29 V CA -0.415 61.866 62.300 -0.032 0.000 0.913 29 V CB 1.821 33.618 31.823 -0.043 0.000 0.992 29 V HN 0.897 nan 8.190 nan 0.000 0.449 30 E N 1.352 121.539 120.200 -0.022 0.000 2.392 30 E HA 0.648 4.998 4.350 -0.000 0.000 0.279 30 E C -0.348 176.229 176.600 -0.038 0.000 0.964 30 E CA -0.276 56.114 56.400 -0.017 0.000 0.777 30 E CB 2.433 32.135 29.700 0.003 0.000 1.249 30 E HN 1.161 nan 8.360 nan 0.000 0.449 31 G N 1.305 110.079 108.800 -0.044 0.000 2.555 31 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 31 G C -0.190 174.684 174.900 -0.043 0.000 1.275 31 G CA -0.440 44.617 45.100 -0.071 0.000 0.871 31 G HN 0.509 nan 8.290 nan 0.000 0.603 32 E N -1.395 118.778 120.200 -0.045 0.000 2.216 32 E HA 0.321 4.671 4.350 -0.000 0.000 0.192 32 E C 1.151 177.754 176.600 0.005 0.000 0.973 32 E CA 1.019 57.413 56.400 -0.011 0.000 0.851 32 E CB 0.578 30.274 29.700 -0.008 0.000 0.804 32 E HN 0.592 nan 8.360 nan 0.000 0.477 33 V N 1.864 121.767 119.914 -0.018 0.000 2.555 33 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 33 V C -0.527 175.550 176.094 -0.029 0.000 1.038 33 V CA -0.983 61.315 62.300 -0.003 0.000 0.887 33 V CB 1.795 33.613 31.823 -0.008 0.000 0.991 33 V HN -0.005 nan 8.190 nan 0.000 0.434 34 Q N 3.402 123.189 119.800 -0.021 0.000 2.312 34 Q HA 0.584 4.924 4.340 -0.000 0.000 0.263 34 Q C -0.719 175.231 176.000 -0.083 0.000 0.995 34 Q CA -0.552 55.216 55.803 -0.058 0.000 0.853 34 Q CB 2.783 31.480 28.738 -0.067 0.000 1.300 34 Q HN 0.672 nan 8.270 nan 0.000 0.448 35 I N 1.916 122.425 120.570 -0.102 0.000 2.379 35 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 35 I C -0.049 175.949 176.117 -0.197 0.000 1.063 35 I CA -0.384 60.838 61.300 -0.130 0.000 1.351 35 I CB 0.710 38.651 38.000 -0.098 0.000 1.410 35 I HN 0.107 nan 8.210 nan 0.000 0.505 36 V N 5.793 125.512 119.914 -0.325 0.000 2.715 36 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 36 V C -0.175 175.550 176.094 -0.614 0.000 1.054 36 V CA -0.144 61.870 62.300 -0.477 0.000 0.928 36 V CB 2.370 33.860 31.823 -0.556 0.000 1.007 36 V HN 0.820 nan 8.190 nan 0.000 0.437 37 S N 1.618 117.076 115.700 -0.403 0.000 2.618 37 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 37 S C -0.393 174.157 174.600 -0.082 0.000 1.138 37 S CA -0.607 57.460 58.200 -0.222 0.000 0.844 37 S CB 2.342 65.481 63.200 -0.103 0.000 1.127 37 S HN 0.995 nan 8.310 nan 0.000 0.474 38 T N -1.820 112.770 114.554 0.060 0.000 2.742 38 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 38 T C 1.023 175.760 174.700 0.062 0.000 1.025 38 T CA -0.208 61.943 62.100 0.086 0.000 1.020 38 T CB 0.919 69.891 68.868 0.173 0.000 1.317 38 T HN 0.574 nan 8.240 nan 0.000 0.538 39 A N 0.284 123.134 122.820 0.050 0.000 2.067 39 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 39 A C 2.271 179.884 177.584 0.048 0.000 1.158 39 A CA 2.047 54.106 52.037 0.037 0.000 0.661 39 A CB -1.426 17.590 19.000 0.027 0.000 0.801 39 A HN 1.082 nan 8.150 nan 0.000 0.452 40 T N -2.980 111.614 114.554 0.067 0.000 3.034 40 T HA 0.251 4.601 4.350 -0.000 0.000 0.248 40 T C 0.629 175.384 174.700 0.092 0.000 1.040 40 T CA 0.525 62.664 62.100 0.066 0.000 1.107 40 T CB -0.142 68.757 68.868 0.052 0.000 0.932 40 T HN 0.698 nan 8.240 nan 0.000 0.474 41 Q N -0.370 119.520 119.800 0.150 0.000 2.534 41 Q HA 0.612 4.952 4.340 -0.000 0.000 0.290 41 Q C -1.596 174.593 176.000 0.315 0.000 0.991 41 Q CA -1.044 54.883 55.803 0.206 0.000 0.783 41 Q CB 1.711 30.559 28.738 0.184 0.000 1.470 41 Q HN -0.000 nan 8.270 nan 0.000 0.406 42 T N 1.132 115.856 114.554 0.283 0.000 2.841 42 T HA 0.787 5.137 4.350 -0.000 0.000 0.283 42 T C -1.317 173.573 174.700 0.316 0.000 1.000 42 T CA -0.319 61.878 62.100 0.161 0.000 0.977 42 T CB 0.563 69.452 68.868 0.035 0.000 0.979 42 T HN 0.511 nan 8.240 nan 0.000 0.446 43 F N 2.699 122.659 119.950 0.018 0.000 3.413 43 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 43 F C -1.827 173.987 175.800 0.023 0.000 1.209 43 F CA -1.488 56.527 58.000 0.025 0.000 0.930 43 F CB 0.597 39.616 39.000 0.031 0.000 1.559 43 F HN 0.401 nan 8.300 nan 0.000 0.523 44 L N 0.731 122.056 121.223 0.169 0.000 2.301 44 L HA 0.939 5.279 4.340 -0.000 0.000 0.264 44 L C -0.833 176.131 176.870 0.156 0.000 1.016 44 L CA -1.297 53.583 54.840 0.067 0.000 0.821 44 L CB 1.963 44.076 42.059 0.090 0.000 1.346 44 L HN 0.962 nan 8.230 nan 0.000 0.429 45 A N 0.223 123.109 122.820 0.111 0.000 2.486 45 A HA 0.813 5.133 4.320 -0.000 0.000 0.300 45 A C -0.939 176.740 177.584 0.159 0.000 1.048 45 A CA -0.416 51.739 52.037 0.196 0.000 0.696 45 A CB 1.854 20.980 19.000 0.210 0.000 1.278 45 A HN 0.569 nan 8.150 nan 0.000 0.405 46 T N 1.222 115.904 114.554 0.214 0.000 2.824 46 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 46 T C -0.483 174.355 174.700 0.231 0.000 0.993 46 T CA -0.229 61.980 62.100 0.182 0.000 0.967 46 T CB 0.758 69.726 68.868 0.167 0.000 0.960 46 T HN 0.707 nan 8.240 nan 0.000 0.441 47 C N 4.488 123.883 119.300 0.159 0.000 2.394 47 C HA 0.598 5.058 4.460 -0.000 0.000 0.362 47 C C 0.314 175.409 174.990 0.175 0.000 1.268 47 C CA -0.861 58.251 59.018 0.157 0.000 1.828 47 C CB -1.722 26.069 27.740 0.085 0.000 2.442 47 C HN 0.726 nan 8.230 nan 0.000 0.549 48 I N 3.764 124.494 120.570 0.268 0.000 2.499 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 48 I C -0.385 175.867 176.117 0.224 0.000 1.048 48 I CA -0.385 61.050 61.300 0.224 0.000 1.062 48 I CB 1.507 39.654 38.000 0.245 0.000 1.238 48 I HN 0.600 nan 8.210 nan 0.000 0.426 49 N N 4.796 123.571 118.700 0.124 0.000 2.707 49 N HA -0.206 4.534 4.740 -0.000 0.000 0.253 49 N C 0.902 176.479 175.510 0.111 0.000 0.998 49 N CA 1.489 54.602 53.050 0.105 0.000 0.751 49 N CB -0.891 37.661 38.487 0.108 0.000 0.920 49 N HN 1.162 nan 8.380 nan 0.000 0.539 50 G N -3.241 105.611 108.800 0.085 0.000 2.162 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 50 G C -0.026 174.901 174.900 0.045 0.000 0.976 50 G CA 0.455 45.591 45.100 0.060 0.000 0.655 50 G HN 0.581 nan 8.290 nan 0.000 0.533 51 V N -0.142 119.799 119.914 0.046 0.000 2.604 51 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 51 V C 0.468 176.476 176.094 -0.142 0.000 1.043 51 V CA -0.541 61.685 62.300 -0.123 0.000 0.888 51 V CB 1.947 33.576 31.823 -0.323 0.000 0.995 51 V HN 0.529 nan 8.190 nan 0.000 0.429 52 C N 6.173 125.406 119.300 -0.113 0.000 2.168 52 C HA 0.552 5.012 4.460 -0.000 0.000 0.333 52 C C -0.334 174.704 174.990 0.081 0.000 1.106 52 C CA -0.927 58.140 59.018 0.082 0.000 1.574 52 C CB -1.493 26.363 27.740 0.194 0.000 2.055 52 C HN 0.814 nan 8.230 nan 0.000 0.473 53 W N 3.828 125.230 121.300 0.171 0.000 2.375 53 W HA 0.632 5.293 4.660 0.000 0.000 0.336 53 W C 0.758 177.356 176.519 0.132 0.000 1.160 53 W CA -0.036 57.371 57.345 0.103 0.000 1.266 53 W CB 1.255 30.751 29.460 0.061 0.000 1.195 53 W HN 0.607 nan 8.180 nan 0.000 0.599 54 T N -0.540 114.228 114.554 0.357 0.000 2.661 54 T HA 0.403 4.753 4.350 -0.000 0.000 0.305 54 T C -1.352 173.429 174.700 0.136 0.000 1.441 54 T CA -0.794 61.474 62.100 0.279 0.000 0.999 54 T CB 0.298 69.414 68.868 0.414 0.000 1.650 54 T HN 0.450 nan 8.240 nan 0.000 0.489 55 V N 2.527 122.437 119.914 -0.006 0.000 2.530 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 55 V C 1.129 177.067 176.094 -0.260 0.000 1.048 55 V CA -0.324 61.823 62.300 -0.256 0.000 0.997 55 V CB 0.347 31.683 31.823 -0.813 0.000 0.987 55 V HN 0.917 nan 8.190 nan 0.000 0.477 56 Y N 4.745 124.920 120.300 -0.209 0.000 2.274 56 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 56 Y C 2.474 178.290 175.900 -0.140 0.000 1.145 56 Y CA 2.352 60.375 58.100 -0.128 0.000 1.203 56 Y CB -0.211 38.219 38.460 -0.051 0.000 0.984 56 Y HN 0.911 nan 8.280 nan 0.000 0.533 57 H N -2.528 116.520 119.070 -0.038 0.000 2.567 57 H HA 0.107 4.663 4.556 -0.000 0.000 0.276 57 H C 1.671 176.804 175.328 -0.325 0.000 1.016 57 H CA 0.906 56.870 56.048 -0.140 0.000 1.186 57 H CB -0.254 29.456 29.762 -0.088 0.000 1.351 57 H HN 0.482 nan 8.280 nan 0.000 0.605 58 G N 0.206 108.632 108.800 -0.622 0.000 2.907 58 G HA2 0.202 4.162 3.960 -0.000 0.000 0.200 58 G HA3 0.202 4.162 3.960 -0.000 0.000 0.200 58 G C 1.719 176.274 174.900 -0.574 0.000 1.101 58 G CA 0.359 44.834 45.100 -1.041 0.000 0.806 58 G HN 0.470 nan 8.290 nan 0.000 0.640 59 A N 0.063 122.735 122.820 -0.247 0.000 2.072 59 A HA 0.489 4.809 4.320 -0.000 0.000 0.216 59 A C 2.008 179.518 177.584 -0.123 0.000 1.156 59 A CA 1.556 53.659 52.037 0.110 0.000 0.701 59 A CB -0.770 18.387 19.000 0.261 0.000 0.816 59 A HN 1.717 nan 8.150 nan 0.000 0.458 60 G N -1.135 107.365 108.800 -0.500 0.000 2.583 60 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 60 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 60 G C 0.755 175.316 174.900 -0.566 0.000 1.203 60 G CA 0.871 45.510 45.100 -0.767 0.000 0.987 60 G HN 0.872 nan 8.290 nan 0.000 0.554 61 T N 1.428 115.865 114.554 -0.196 0.000 3.228 61 T HA 0.391 4.741 4.350 -0.000 0.000 0.278 61 T C 1.102 175.841 174.700 0.065 0.000 1.014 61 T CA 0.357 62.458 62.100 0.000 0.000 0.904 61 T CB -0.265 68.658 68.868 0.092 0.000 1.110 61 T HN 0.559 nan 8.240 nan 0.000 0.541 62 R N 1.900 122.460 120.500 0.100 0.000 2.784 62 R HA 0.320 4.660 4.340 -0.000 0.000 0.266 62 R C 0.846 177.351 176.300 0.341 0.000 1.044 62 R CA 0.083 56.292 56.100 0.182 0.000 1.151 62 R CB 0.364 30.776 30.300 0.188 0.000 1.037 62 R HN 0.343 nan 8.270 nan 0.000 0.478 63 T N -0.957 113.737 114.554 0.232 0.000 2.847 63 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 63 T C 0.348 175.050 174.700 0.004 0.000 0.984 63 T CA -0.802 61.433 62.100 0.225 0.000 0.988 63 T CB 0.940 69.852 68.868 0.074 0.000 1.040 63 T HN 0.457 nan 8.240 nan 0.000 0.528 64 I N 0.712 121.068 120.570 -0.357 0.000 2.441 64 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 64 I C 0.130 176.018 176.117 -0.382 0.000 0.994 64 I CA -1.314 59.561 61.300 -0.708 0.000 1.144 64 I CB 1.272 38.351 38.000 -1.534 0.000 1.314 64 I HN 0.957 nan 8.210 nan 0.000 0.445 65 A N 5.832 128.473 122.820 -0.298 0.000 2.491 65 A HA 0.494 4.814 4.320 -0.000 0.000 0.261 65 A C 0.027 177.496 177.584 -0.192 0.000 1.101 65 A CA 0.225 52.147 52.037 -0.192 0.000 0.772 65 A CB -0.071 18.838 19.000 -0.152 0.000 1.043 65 A HN 0.780 nan 8.150 nan 0.000 0.501 66 S N 2.387 118.001 115.700 -0.144 0.000 2.704 66 S HA 0.750 5.220 4.470 -0.000 0.000 0.296 66 S C -2.259 172.290 174.600 -0.084 0.000 1.138 66 S CA -1.033 57.094 58.200 -0.121 0.000 0.875 66 S CB 1.767 64.896 63.200 -0.118 0.000 1.151 66 S HN 0.347 nan 8.310 nan 0.000 0.500 67 P HA -0.034 nan 4.420 nan 0.000 0.222 67 P C 0.465 177.738 177.300 -0.045 0.000 1.147 67 P CA 1.116 64.185 63.100 -0.052 0.000 0.790 67 P CB -0.033 31.640 31.700 -0.045 0.000 0.780 68 K N -0.506 119.866 120.400 -0.047 0.000 2.387 68 K HA 0.337 4.657 4.320 -0.000 0.000 0.198 68 K C 1.069 177.646 176.600 -0.039 0.000 1.022 68 K CA 0.367 56.631 56.287 -0.038 0.000 1.128 68 K CB 0.459 32.939 32.500 -0.034 0.000 0.853 68 K HN 0.171 nan 8.250 nan 0.000 0.523 69 G N 1.871 110.642 108.800 -0.048 0.000 2.466 69 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.316 69 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.316 69 G C -3.079 171.785 174.900 -0.060 0.000 1.270 69 G CA -1.260 43.812 45.100 -0.047 0.000 0.982 69 G HN -0.132 nan 8.290 nan 0.000 0.506 70 P HA 0.468 nan 4.420 nan 0.000 0.271 70 P C -0.316 176.959 177.300 -0.042 0.000 1.218 70 P CA -0.275 62.792 63.100 -0.055 0.000 0.780 70 P CB 1.303 32.986 31.700 -0.027 0.000 0.901 71 V N 4.996 124.877 119.914 -0.055 0.000 2.487 71 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 71 V C 0.446 176.610 176.094 0.117 0.000 1.028 71 V CA -0.648 61.650 62.300 -0.005 0.000 0.860 71 V CB 1.373 33.168 31.823 -0.048 0.000 0.991 71 V HN 0.427 nan 8.190 nan 0.000 0.427 72 I N 3.723 124.361 120.570 0.113 0.000 2.634 72 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 72 I C 0.840 177.062 176.117 0.175 0.000 1.124 72 I CA -0.165 61.218 61.300 0.137 0.000 1.417 72 I CB 0.632 38.660 38.000 0.046 0.000 1.396 72 I HN 0.635 nan 8.210 nan 0.000 0.571 73 Q N 4.761 124.621 119.800 0.100 0.000 2.349 73 Q HA 0.027 4.367 4.340 -0.000 0.000 0.287 73 Q C 0.655 176.515 176.000 -0.234 0.000 1.044 73 Q CA 0.357 56.039 55.803 -0.201 0.000 0.918 73 Q CB 0.979 29.504 28.738 -0.355 0.000 1.242 73 Q HN 0.648 nan 8.270 nan 0.000 0.405 74 M N 1.181 120.541 119.600 -0.400 0.000 2.248 74 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 74 M C -0.447 175.340 176.300 -0.856 0.000 1.079 74 M CA 1.230 56.130 55.300 -0.667 0.000 1.150 74 M CB 0.502 32.521 32.600 -0.968 0.000 1.366 74 M HN 0.520 nan 8.290 nan 0.000 0.433 75 Y N -0.882 119.285 120.300 -0.222 0.000 2.462 75 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 75 Y C -0.539 175.300 175.900 -0.101 0.000 0.976 75 Y CA -1.338 56.695 58.100 -0.112 0.000 1.044 75 Y CB 1.698 40.130 38.460 -0.046 0.000 1.230 75 Y HN -0.224 nan 8.280 nan 0.000 0.455 76 T N 2.903 117.530 114.554 0.123 0.000 3.109 76 T HA 0.292 4.642 4.350 -0.000 0.000 0.311 76 T C -1.356 173.370 174.700 0.043 0.000 1.011 76 T CA -0.980 61.167 62.100 0.079 0.000 1.026 76 T CB 0.871 69.773 68.868 0.057 0.000 1.047 76 T HN 0.569 nan 8.240 nan 0.000 0.448 77 N N 3.133 121.831 118.700 -0.005 0.000 2.640 77 N HA 0.172 4.912 4.740 -0.000 0.000 0.262 77 N C 0.966 176.331 175.510 -0.241 0.000 1.174 77 N CA -0.188 52.810 53.050 -0.086 0.000 0.791 77 N CB 1.512 39.993 38.487 -0.010 0.000 1.279 77 N HN 0.299 nan 8.380 nan 0.000 0.535 78 V N 1.630 121.262 119.914 -0.470 0.000 2.469 78 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 78 V C 1.676 177.593 176.094 -0.295 0.000 1.064 78 V CA 1.687 63.580 62.300 -0.679 0.000 1.066 78 V CB -0.154 31.281 31.823 -0.647 0.000 0.667 78 V HN 0.582 nan 8.190 nan 0.000 0.461 79 D N -0.345 119.943 120.400 -0.188 0.000 2.117 79 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 79 D C 2.179 178.427 176.300 -0.086 0.000 0.982 79 D CA 1.012 54.945 54.000 -0.113 0.000 0.828 79 D CB -0.158 40.589 40.800 -0.089 0.000 0.967 79 D HN 0.429 nan 8.370 nan 0.000 0.464 80 Q N 0.541 120.291 119.800 -0.082 0.000 2.435 80 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 80 Q C 0.028 176.008 176.000 -0.034 0.000 0.956 80 Q CA 0.345 56.110 55.803 -0.063 0.000 0.917 80 Q CB -0.022 28.675 28.738 -0.068 0.000 0.997 80 Q HN 0.241 nan 8.270 nan 0.000 0.497 81 D N -0.592 119.792 120.400 -0.027 0.000 2.835 81 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 81 D C -1.274 175.081 176.300 0.092 0.000 1.130 81 D CA 0.371 54.409 54.000 0.063 0.000 0.738 81 D CB -1.191 39.673 40.800 0.108 0.000 1.090 81 D HN 0.176 nan 8.370 nan 0.000 0.433 82 L N -0.700 120.579 121.223 0.093 0.000 2.354 82 L HA 0.828 5.168 4.340 -0.000 0.000 0.264 82 L C 0.076 177.078 176.870 0.219 0.000 1.008 82 L CA -1.143 53.794 54.840 0.161 0.000 0.819 82 L CB 2.185 44.326 42.059 0.137 0.000 1.339 82 L HN 0.047 nan 8.230 nan 0.000 0.420 83 V N -1.312 118.716 119.914 0.190 0.000 3.012 83 V HA 1.030 5.150 4.120 -0.000 0.000 0.307 83 V C -0.680 175.279 176.094 -0.225 0.000 1.166 83 V CA -0.338 61.921 62.300 -0.068 0.000 0.974 83 V CB 1.762 33.392 31.823 -0.322 0.000 1.040 83 V HN 0.784 nan 8.190 nan 0.000 0.428 84 G N 2.784 111.270 108.800 -0.524 0.000 2.682 84 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 84 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 84 G C -1.581 172.943 174.900 -0.627 0.000 1.391 84 G CA -0.577 44.072 45.100 -0.752 0.000 0.990 84 G HN 0.753 nan 8.290 nan 0.000 0.501 85 W N 0.424 121.554 121.300 -0.283 0.000 2.820 85 W HA 0.437 5.097 4.660 -0.000 0.000 0.350 85 W C -2.419 173.971 176.519 -0.217 0.000 1.116 85 W CA -2.013 55.205 57.345 -0.212 0.000 1.146 85 W CB 1.905 31.286 29.460 -0.131 0.000 1.433 85 W HN 0.277 nan 8.180 nan 0.000 0.561 86 P HA 0.082 nan 4.420 nan 0.000 0.268 86 P C -0.258 177.057 177.300 0.026 0.000 1.205 86 P CA 0.276 63.380 63.100 0.006 0.000 0.771 86 P CB 0.412 32.108 31.700 -0.006 0.000 0.858 87 A N 5.589 128.416 122.820 0.011 0.000 2.540 87 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 87 A C -1.946 175.634 177.584 -0.006 0.000 1.061 87 A CA -0.778 51.268 52.037 0.015 0.000 0.758 87 A CB -1.302 17.711 19.000 0.022 0.000 0.991 87 A HN 0.425 nan 8.150 nan 0.000 0.502 88 P HA 0.048 nan 4.420 nan 0.000 0.266 88 P C -0.450 176.832 177.300 -0.030 0.000 1.195 88 P CA 0.060 63.132 63.100 -0.047 0.000 0.768 88 P CB 0.393 32.052 31.700 -0.069 0.000 0.838 89 Q N 1.918 121.699 119.800 -0.031 0.000 2.255 89 Q HA 0.242 4.582 4.340 -0.000 0.000 0.280 89 Q C 1.447 177.434 176.000 -0.022 0.000 1.068 89 Q CA 1.427 57.217 55.803 -0.022 0.000 0.911 89 Q CB 0.097 28.821 28.738 -0.023 0.000 1.157 89 Q HN 0.898 nan 8.270 nan 0.000 0.380 90 G N 1.861 110.652 108.800 -0.015 0.000 2.391 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.204 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.204 90 G C 0.320 175.213 174.900 -0.011 0.000 1.012 90 G CA 0.095 45.187 45.100 -0.013 0.000 0.651 90 G HN 0.735 nan 8.290 nan 0.000 0.494 91 S N 0.897 116.589 115.700 -0.013 0.000 2.589 91 S HA 0.692 5.162 4.470 -0.000 0.000 0.265 91 S C 0.203 174.802 174.600 -0.001 0.000 1.342 91 S CA -0.047 58.147 58.200 -0.010 0.000 1.005 91 S CB 1.587 64.784 63.200 -0.006 0.000 0.909 91 S HN 0.523 nan 8.310 nan 0.000 0.555 92 R N 0.686 121.186 120.500 -0.000 0.000 2.534 92 R HA 0.476 4.816 4.340 -0.000 0.000 0.301 92 R C -0.805 175.503 176.300 0.013 0.000 0.961 92 R CA -0.397 55.705 56.100 0.004 0.000 0.871 92 R CB 2.067 32.365 30.300 -0.002 0.000 1.170 92 R HN 0.723 nan 8.270 nan 0.000 0.446 93 S N 2.892 118.602 115.700 0.018 0.000 2.578 93 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 93 S C 0.334 174.942 174.600 0.014 0.000 1.195 93 S CA -0.615 57.603 58.200 0.031 0.000 1.050 93 S CB 1.038 64.263 63.200 0.042 0.000 1.012 93 S HN 0.326 nan 8.310 nan 0.000 0.511 94 L N 2.131 123.368 121.223 0.023 0.000 2.454 94 L HA 0.521 4.861 4.340 -0.000 0.000 0.256 94 L C 0.667 177.511 176.870 -0.043 0.000 1.136 94 L CA -0.603 54.231 54.840 -0.010 0.000 0.804 94 L CB 1.062 43.132 42.059 0.019 0.000 1.181 94 L HN 0.661 nan 8.230 nan 0.000 0.469 95 T N -1.450 113.015 114.554 -0.148 0.000 2.885 95 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 95 T C -2.685 171.922 174.700 -0.155 0.000 1.019 95 T CA -2.320 59.670 62.100 -0.183 0.000 1.010 95 T CB 1.727 70.408 68.868 -0.312 0.000 1.022 95 T HN 0.179 nan 8.240 nan 0.000 0.466 96 P HA 0.148 nan 4.420 nan 0.000 0.268 96 P C 0.004 177.334 177.300 0.051 0.000 1.208 96 P CA -0.617 62.476 63.100 -0.012 0.000 0.777 96 P CB 0.277 31.969 31.700 -0.015 0.000 0.875 97 C N 3.233 122.590 119.300 0.095 0.000 2.629 97 C HA 0.125 4.585 4.460 -0.000 0.000 0.410 97 C C 2.040 177.096 174.990 0.111 0.000 1.339 97 C CA 0.766 59.874 59.018 0.151 0.000 1.810 97 C CB -1.390 26.402 27.740 0.086 0.000 2.549 97 C HN 0.770 nan 8.230 nan 0.000 0.589 98 T N 3.193 117.834 114.554 0.145 0.000 2.739 98 T HA -0.013 4.337 4.350 -0.000 0.000 0.249 98 T C 1.058 175.787 174.700 0.047 0.000 1.050 98 T CA 0.815 62.968 62.100 0.089 0.000 1.165 98 T CB -1.006 67.927 68.868 0.108 0.000 0.872 98 T HN 1.042 nan 8.240 nan 0.000 0.411 99 C N 3.558 122.875 119.300 0.028 0.000 2.633 99 C HA 0.669 5.129 4.460 -0.000 0.000 0.415 99 C C 1.418 176.415 174.990 0.011 0.000 1.393 99 C CA -1.247 57.776 59.018 0.008 0.000 1.700 99 C CB -1.241 26.491 27.740 -0.014 0.000 2.541 99 C HN 0.671 nan 8.230 nan 0.000 0.603 100 G N 5.265 114.072 108.800 0.012 0.000 2.690 100 G HA2 0.395 4.355 3.960 -0.000 0.000 0.294 100 G HA3 0.395 4.355 3.960 -0.000 0.000 0.294 100 G C 0.302 175.206 174.900 0.007 0.000 0.793 100 G CA -0.157 44.952 45.100 0.015 0.000 1.818 100 G HN 0.936 nan 8.290 nan 0.000 0.515 101 S N 0.638 116.339 115.700 0.001 0.000 2.565 101 S HA 0.214 4.684 4.470 -0.000 0.000 0.276 101 S C 1.617 176.206 174.600 -0.018 0.000 1.326 101 S CA -0.174 58.020 58.200 -0.011 0.000 1.045 101 S CB 1.553 64.743 63.200 -0.016 0.000 0.918 101 S HN 0.732 nan 8.310 nan 0.000 0.505 102 S N 1.010 116.697 115.700 -0.023 0.000 2.470 102 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 102 S C 0.089 174.647 174.600 -0.070 0.000 1.024 102 S CA -0.060 58.125 58.200 -0.026 0.000 0.931 102 S CB -0.180 63.011 63.200 -0.014 0.000 0.791 102 S HN 0.694 nan 8.310 nan 0.000 0.513 103 D N 0.964 121.302 120.400 -0.104 0.000 2.359 103 D HA 0.557 5.197 4.640 -0.000 0.000 0.230 103 D C -0.681 175.388 176.300 -0.386 0.000 1.118 103 D CA -0.304 53.563 54.000 -0.221 0.000 0.844 103 D CB 0.629 41.328 40.800 -0.169 0.000 1.059 103 D HN 0.234 nan 8.370 nan 0.000 0.493 104 L N 2.745 123.676 121.223 -0.487 0.000 2.304 104 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 104 L C -0.953 175.421 176.870 -0.825 0.000 1.010 104 L CA -1.128 53.411 54.840 -0.501 0.000 0.813 104 L CB 1.125 42.986 42.059 -0.329 0.000 1.315 104 L HN 0.355 nan 8.230 nan 0.000 0.445 105 Y N 1.030 121.282 120.300 -0.081 0.000 2.331 105 Y HA 0.431 4.981 4.550 -0.000 0.000 0.326 105 Y C -0.572 175.280 175.900 -0.079 0.000 1.020 105 Y CA -0.679 57.384 58.100 -0.061 0.000 1.136 105 Y CB 1.860 40.297 38.460 -0.038 0.000 1.157 105 Y HN 0.244 nan 8.280 nan 0.000 0.444 106 L N 4.615 125.848 121.223 0.016 0.000 2.305 106 L HA 0.675 5.015 4.340 -0.000 0.000 0.281 106 L C -0.950 175.914 176.870 -0.009 0.000 1.085 106 L CA -0.509 54.301 54.840 -0.050 0.000 0.813 106 L CB 0.899 42.860 42.059 -0.163 0.000 1.157 106 L HN 0.408 nan 8.230 nan 0.000 0.436 107 V N 4.562 124.468 119.914 -0.013 0.000 2.370 107 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 107 V C 0.649 176.717 176.094 -0.043 0.000 1.029 107 V CA -0.237 62.062 62.300 -0.001 0.000 0.870 107 V CB 1.016 32.843 31.823 0.007 0.000 0.984 107 V HN 0.957 nan 8.190 nan 0.000 0.451 108 T N 2.221 116.744 114.554 -0.051 0.000 2.847 108 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 108 T C 1.185 175.793 174.700 -0.153 0.000 0.984 108 T CA -0.472 61.543 62.100 -0.142 0.000 0.988 108 T CB 0.872 69.613 68.868 -0.211 0.000 1.040 108 T HN 0.746 nan 8.240 nan 0.000 0.528 109 R N -0.139 120.177 120.500 -0.306 0.000 2.293 109 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 109 R C 1.071 177.169 176.300 -0.337 0.000 1.091 109 R CA 1.148 57.053 56.100 -0.324 0.000 1.004 109 R CB -0.625 29.450 30.300 -0.375 0.000 0.865 109 R HN 0.705 nan 8.270 nan 0.000 0.469 110 H N 0.385 119.458 119.070 0.005 0.000 2.529 110 H HA 0.346 4.902 4.556 -0.000 0.000 0.277 110 H C 0.779 176.148 175.328 0.070 0.000 1.004 110 H CA 0.281 56.364 56.048 0.059 0.000 1.167 110 H CB 0.796 30.632 29.762 0.123 0.000 1.445 110 H HN 0.387 nan 8.280 nan 0.000 0.554 111 A N 1.255 124.134 122.820 0.099 0.000 2.925 111 A HA -0.184 4.136 4.320 -0.000 0.000 0.265 111 A C -0.623 177.030 177.584 0.115 0.000 1.419 111 A CA 0.752 52.837 52.037 0.081 0.000 0.807 111 A CB -1.852 17.199 19.000 0.085 0.000 1.043 111 A HN 0.335 nan 8.150 nan 0.000 0.600 112 D N -0.315 120.179 120.400 0.156 0.000 2.168 112 D HA 0.485 5.125 4.640 -0.000 0.000 0.246 112 D C 0.186 176.563 176.300 0.128 0.000 1.050 112 D CA 0.482 54.584 54.000 0.170 0.000 0.857 112 D CB 1.975 42.954 40.800 0.299 0.000 1.169 112 D HN 0.894 nan 8.370 nan 0.000 0.453 113 V N 2.682 122.654 119.914 0.097 0.000 2.328 113 V HA 0.510 4.630 4.120 -0.000 0.000 0.278 113 V C -0.204 175.969 176.094 0.132 0.000 1.021 113 V CA -0.695 61.661 62.300 0.093 0.000 0.838 113 V CB 0.521 32.370 31.823 0.043 0.000 0.999 113 V HN 0.478 nan 8.190 nan 0.000 0.447 114 I N 5.447 126.103 120.570 0.145 0.000 2.377 114 I HA 0.732 4.902 4.170 -0.000 0.000 0.293 114 I C -2.535 173.668 176.117 0.144 0.000 0.987 114 I CA -2.532 58.852 61.300 0.141 0.000 1.185 114 I CB 2.255 40.333 38.000 0.130 0.000 1.341 114 I HN 0.405 nan 8.210 nan 0.000 0.455 115 P HA 0.155 nan 4.420 nan 0.000 0.275 115 P C -0.631 176.611 177.300 -0.096 0.000 1.227 115 P CA -0.063 63.033 63.100 -0.007 0.000 0.781 115 P CB 1.846 33.600 31.700 0.091 0.000 0.906 116 V N 1.925 121.713 119.914 -0.209 0.000 2.789 116 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 116 V C -0.525 175.483 176.094 -0.145 0.000 1.073 116 V CA -1.070 61.156 62.300 -0.123 0.000 0.921 116 V CB 2.424 34.197 31.823 -0.083 0.000 1.009 116 V HN 0.333 nan 8.190 nan 0.000 0.426 117 R N 3.513 123.972 120.500 -0.069 0.000 2.207 117 R HA 0.428 4.768 4.340 -0.000 0.000 0.334 117 R C 0.047 176.344 176.300 -0.005 0.000 1.013 117 R CA -0.523 55.546 56.100 -0.053 0.000 0.858 117 R CB 0.893 31.176 30.300 -0.028 0.000 1.094 117 R HN 0.983 nan 8.270 nan 0.000 0.457 118 R N 2.939 123.439 120.500 -0.000 0.000 2.522 118 R HA 0.001 4.341 4.340 -0.000 0.000 0.284 118 R C 0.237 176.571 176.300 0.057 0.000 1.032 118 R CA 0.374 56.517 56.100 0.071 0.000 1.049 118 R CB 0.556 30.900 30.300 0.074 0.000 0.956 118 R HN 0.404 nan 8.270 nan 0.000 0.422 119 R N 2.335 122.878 120.500 0.072 0.000 2.600 119 R HA 0.278 4.618 4.340 -0.000 0.000 0.392 119 R C -0.179 176.133 176.300 0.020 0.000 1.032 119 R CA 0.105 56.227 56.100 0.036 0.000 1.139 119 R CB 1.533 31.852 30.300 0.030 0.000 1.400 119 R HN 0.857 nan 8.270 nan 0.000 0.566 120 G N 0.393 109.209 108.800 0.027 0.000 2.316 120 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.296 120 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.296 120 G C -0.423 174.462 174.900 -0.025 0.000 1.399 120 G CA -0.396 44.693 45.100 -0.019 0.000 0.833 120 G HN 0.006 nan 8.290 nan 0.000 0.565 121 D N -1.093 119.265 120.400 -0.070 0.000 2.371 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 121 D C 1.158 177.260 176.300 -0.331 0.000 0.986 121 D CA 1.230 55.187 54.000 -0.071 0.000 0.899 121 D CB 0.388 41.156 40.800 -0.054 0.000 0.902 121 D HN 0.171 nan 8.370 nan 0.000 0.530 122 S N -0.764 114.612 115.700 -0.539 0.000 2.847 122 S HA 0.193 4.663 4.470 -0.000 0.000 0.254 122 S C 0.214 174.217 174.600 -0.996 0.000 1.039 122 S CA -0.622 56.949 58.200 -1.049 0.000 1.113 122 S CB 1.359 64.242 63.200 -0.528 0.000 1.092 122 S HN 0.185 nan 8.310 nan 0.000 0.620 123 R N 0.190 120.412 120.500 -0.463 0.000 2.774 123 R HA 0.659 4.999 4.340 -0.000 0.000 0.272 123 R C -1.344 175.093 176.300 0.228 0.000 1.000 123 R CA -0.448 55.628 56.100 -0.040 0.000 0.906 123 R CB 1.666 31.940 30.300 -0.044 0.000 1.227 123 R HN 0.223 nan 8.270 nan 0.000 0.468 124 G N 0.585 109.531 108.800 0.245 0.000 2.742 124 G HA2 0.358 4.318 3.960 -0.000 0.000 0.296 124 G HA3 0.358 4.318 3.960 -0.000 0.000 0.296 124 G C -1.531 173.434 174.900 0.108 0.000 1.436 124 G CA -0.672 44.532 45.100 0.173 0.000 0.928 124 G HN 0.572 nan 8.290 nan 0.000 0.520 125 S N 0.994 116.729 115.700 0.058 0.000 2.508 125 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 125 S C 0.173 174.788 174.600 0.024 0.000 1.192 125 S CA -0.782 57.444 58.200 0.044 0.000 1.070 125 S CB 1.409 64.627 63.200 0.031 0.000 1.004 125 S HN 0.590 nan 8.310 nan 0.000 0.493 126 L N 3.663 124.905 121.223 0.031 0.000 2.477 126 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 126 L C 1.414 178.293 176.870 0.015 0.000 1.157 126 L CA -0.410 54.442 54.840 0.020 0.000 0.889 126 L CB 0.083 42.163 42.059 0.036 0.000 1.158 126 L HN 0.763 nan 8.230 nan 0.000 0.473 127 L N 1.636 122.862 121.223 0.005 0.000 2.191 127 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 127 L C 1.112 177.989 176.870 0.012 0.000 1.103 127 L CA 1.112 55.955 54.840 0.006 0.000 0.769 127 L CB -0.203 41.858 42.059 0.004 0.000 0.908 127 L HN 0.583 nan 8.230 nan 0.000 0.438 128 S N -0.479 115.231 115.700 0.016 0.000 2.718 128 S HA 0.414 4.884 4.470 -0.000 0.000 0.294 128 S C -2.379 172.232 174.600 0.018 0.000 1.157 128 S CA -1.375 56.832 58.200 0.012 0.000 1.121 128 S CB 1.160 64.363 63.200 0.006 0.000 1.015 128 S HN -0.163 nan 8.310 nan 0.000 0.479 129 P HA 0.244 nan 4.420 nan 0.000 0.266 129 P C -0.613 176.704 177.300 0.029 0.000 1.195 129 P CA -0.146 62.974 63.100 0.033 0.000 0.768 129 P CB 0.464 32.181 31.700 0.028 0.000 0.838 130 R N 2.708 123.246 120.500 0.063 0.000 2.837 130 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 130 R C -2.774 173.591 176.300 0.109 0.000 0.993 130 R CA -2.460 53.682 56.100 0.071 0.000 0.931 130 R CB 0.273 30.679 30.300 0.177 0.000 1.206 130 R HN 0.211 nan 8.270 nan 0.000 0.474 131 P HA 0.080 nan 4.420 nan 0.000 0.269 131 P C 0.931 178.325 177.300 0.156 0.000 1.215 131 P CA -0.264 62.901 63.100 0.109 0.000 0.780 131 P CB 0.496 32.253 31.700 0.094 0.000 0.898 132 I N 2.684 123.329 120.570 0.125 0.000 2.454 132 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 132 I C 1.844 178.049 176.117 0.146 0.000 1.156 132 I CA 1.819 63.199 61.300 0.133 0.000 1.433 132 I CB -0.730 37.331 38.000 0.103 0.000 1.082 132 I HN 0.323 nan 8.210 nan 0.000 0.432 133 S N -0.631 115.155 115.700 0.143 0.000 2.402 133 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 133 S C 2.187 176.904 174.600 0.196 0.000 1.021 133 S CA 1.089 59.377 58.200 0.146 0.000 0.974 133 S CB -1.177 62.096 63.200 0.121 0.000 0.800 133 S HN 0.579 nan 8.310 nan 0.000 0.484 134 Y N 1.889 122.248 120.300 0.098 0.000 2.224 134 Y HA 0.108 4.658 4.550 -0.000 0.000 0.289 134 Y C 1.770 177.784 175.900 0.190 0.000 1.146 134 Y CA 0.792 58.962 58.100 0.116 0.000 1.182 134 Y CB -0.448 38.045 38.460 0.054 0.000 0.983 134 Y HN 0.227 nan 8.280 nan 0.000 0.524 135 L N 0.606 121.808 121.223 -0.036 0.000 2.492 135 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 135 L C 0.724 177.662 176.870 0.114 0.000 1.132 135 L CA 0.685 55.484 54.840 -0.068 0.000 0.850 135 L CB -0.893 41.206 42.059 0.067 0.000 0.966 135 L HN -0.079 nan 8.230 nan 0.000 0.454 136 K N 0.415 120.891 120.400 0.127 0.000 2.448 136 K HA 0.278 4.598 4.320 -0.000 0.000 0.278 136 K C 1.234 177.902 176.600 0.113 0.000 1.009 136 K CA 0.806 57.177 56.287 0.141 0.000 0.995 136 K CB -0.078 32.498 32.500 0.126 0.000 0.917 136 K HN 0.265 nan 8.250 nan 0.000 0.481 137 G N 1.669 110.553 108.800 0.141 0.000 2.176 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 137 G C 0.720 175.691 174.900 0.118 0.000 0.979 137 G CA 0.451 45.626 45.100 0.124 0.000 0.641 137 G HN 0.488 nan 8.290 nan 0.000 0.530 138 S N 0.430 116.234 115.700 0.174 0.000 2.557 138 S HA 0.388 4.858 4.470 -0.000 0.000 0.223 138 S C 1.089 175.960 174.600 0.452 0.000 0.969 138 S CA 0.447 58.774 58.200 0.212 0.000 0.927 138 S CB 0.456 63.687 63.200 0.052 0.000 0.806 138 S HN 0.541 nan 8.310 nan 0.000 0.489 139 S N 1.267 117.185 115.700 0.364 0.000 2.533 139 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 139 S C 1.378 176.114 174.600 0.227 0.000 1.304 139 S CA 0.529 58.843 58.200 0.190 0.000 1.063 139 S CB 0.769 64.000 63.200 0.052 0.000 0.881 139 S HN 0.684 nan 8.310 nan 0.000 0.493 140 G N 2.393 111.309 108.800 0.193 0.000 2.213 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.236 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.236 140 G C 0.384 175.407 174.900 0.206 0.000 0.991 140 G CA -0.298 44.926 45.100 0.206 0.000 0.629 140 G HN 1.096 nan 8.290 nan 0.000 0.517 141 G N 0.931 109.865 108.800 0.223 0.000 2.569 141 G HA2 0.594 4.554 3.960 -0.000 0.000 0.249 141 G HA3 0.594 4.554 3.960 -0.000 0.000 0.249 141 G C -1.838 173.142 174.900 0.134 0.000 1.216 141 G CA -0.259 44.934 45.100 0.155 0.000 0.845 141 G HN 0.327 nan 8.290 nan 0.000 0.568 142 P HA 0.332 nan 4.420 nan 0.000 0.281 142 P C -0.982 176.319 177.300 0.002 0.000 1.249 142 P CA -0.552 62.575 63.100 0.046 0.000 0.810 142 P CB 1.836 33.561 31.700 0.042 0.000 1.008 143 L N 2.807 123.995 121.223 -0.057 0.000 2.294 143 L HA 0.328 4.668 4.340 -0.000 0.000 0.283 143 L C -0.191 176.622 176.870 -0.095 0.000 1.015 143 L CA -0.632 54.121 54.840 -0.144 0.000 0.831 143 L CB 1.079 42.906 42.059 -0.387 0.000 1.217 143 L HN 0.202 nan 8.230 nan 0.000 0.420 144 L N 3.018 124.237 121.223 -0.007 0.000 2.344 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 144 L C 0.252 177.179 176.870 0.096 0.000 1.035 144 L CA -0.594 54.282 54.840 0.061 0.000 0.807 144 L CB 1.379 43.501 42.059 0.105 0.000 1.237 144 L HN 0.712 nan 8.230 nan 0.000 0.442 145 C N 0.820 120.171 119.300 0.085 0.000 2.403 145 C HA 0.520 4.980 4.460 -0.000 0.000 0.361 145 C C -1.125 173.958 174.990 0.155 0.000 1.274 145 C CA -1.327 57.738 59.018 0.078 0.000 2.433 145 C CB 0.765 28.514 27.740 0.015 0.000 2.323 145 C HN 0.753 nan 8.230 nan 0.000 0.614 146 P HA -0.063 nan 4.420 nan 0.000 0.217 146 P C 1.394 178.685 177.300 -0.013 0.000 1.148 146 P CA 2.736 65.910 63.100 0.123 0.000 0.828 146 P CB -0.131 31.639 31.700 0.115 0.000 0.783 147 A N -1.095 121.674 122.820 -0.085 0.000 2.235 147 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 147 A C 1.635 179.159 177.584 -0.099 0.000 1.172 147 A CA 0.830 52.751 52.037 -0.193 0.000 0.786 147 A CB -1.366 17.354 19.000 -0.467 0.000 0.804 147 A HN 0.256 nan 8.150 nan 0.000 0.479 148 G N -1.047 107.765 108.800 0.019 0.000 2.147 148 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 148 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 148 G C -0.108 174.968 174.900 0.294 0.000 1.005 148 G CA 0.388 45.564 45.100 0.126 0.000 0.713 148 G HN 0.669 nan 8.290 nan 0.000 0.515 149 H N 0.021 119.104 119.070 0.021 0.000 2.483 149 H HA 0.701 5.257 4.556 -0.000 0.000 0.338 149 H C 0.737 176.068 175.328 0.005 0.000 1.152 149 H CA -0.407 55.650 56.048 0.014 0.000 1.264 149 H CB 1.407 31.177 29.762 0.013 0.000 1.510 149 H HN 0.519 nan 8.280 nan 0.000 0.530 150 A N 2.362 125.242 122.820 0.100 0.000 2.396 150 A HA 0.287 4.607 4.320 -0.000 0.000 0.279 150 A C 0.826 178.419 177.584 0.015 0.000 1.165 150 A CA -0.354 51.705 52.037 0.038 0.000 0.824 150 A CB -0.114 18.896 19.000 0.018 0.000 1.100 150 A HN 0.585 nan 8.150 nan 0.000 0.516 151 V N 2.701 122.597 119.914 -0.030 0.000 2.949 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.245 151 V C 1.346 177.405 176.094 -0.058 0.000 1.086 151 V CA 1.445 63.711 62.300 -0.056 0.000 1.097 151 V CB -0.323 31.418 31.823 -0.136 0.000 0.762 151 V HN 1.174 nan 8.190 nan 0.000 0.470 152 G N -0.667 108.065 108.800 -0.113 0.000 2.488 152 G HA2 0.533 4.493 3.960 -0.000 0.000 0.301 152 G HA3 0.533 4.493 3.960 -0.000 0.000 0.301 152 G C -2.493 172.415 174.900 0.014 0.000 1.339 152 G CA -0.545 44.560 45.100 0.009 0.000 0.803 152 G HN -0.105 nan 8.290 nan 0.000 0.482 153 L N 0.515 121.814 121.223 0.127 0.000 2.333 153 L HA 0.572 4.912 4.340 -0.000 0.000 0.280 153 L C -0.256 176.771 176.870 0.261 0.000 1.004 153 L CA -1.087 53.843 54.840 0.150 0.000 0.820 153 L CB 1.320 43.444 42.059 0.108 0.000 1.247 153 L HN 0.542 nan 8.230 nan 0.000 0.416 154 F N 3.677 123.687 119.950 0.101 0.000 2.602 154 F HA 0.092 4.619 4.527 -0.000 0.000 0.385 154 F C 1.235 177.126 175.800 0.152 0.000 1.063 154 F CA 0.769 58.847 58.000 0.130 0.000 1.233 154 F CB 0.370 39.420 39.000 0.082 0.000 1.067 154 F HN 0.640 nan 8.300 nan 0.000 0.564 155 R N 3.377 123.695 120.500 -0.303 0.000 2.191 155 R HA 0.593 4.933 4.340 -0.000 0.000 0.187 155 R C -0.666 175.327 176.300 -0.511 0.000 1.078 155 R CA 0.543 56.485 56.100 -0.263 0.000 1.139 155 R CB 0.404 30.687 30.300 -0.029 0.000 1.120 155 R HN 0.674 nan 8.270 nan 0.000 0.536 156 A N 0.242 122.775 122.820 -0.479 0.000 2.556 156 A HA 0.786 5.106 4.320 -0.000 0.000 0.294 156 A C -1.643 175.899 177.584 -0.070 0.000 1.091 156 A CA -0.521 51.320 52.037 -0.325 0.000 0.704 156 A CB 1.829 20.724 19.000 -0.175 0.000 1.300 156 A HN 0.325 nan 8.150 nan 0.000 0.406 157 A N 0.393 123.248 122.820 0.058 0.000 2.330 157 A HA 0.625 4.945 4.320 -0.000 0.000 0.327 157 A C -0.625 177.029 177.584 0.116 0.000 1.155 157 A CA -0.448 51.726 52.037 0.228 0.000 0.803 157 A CB 0.998 20.188 19.000 0.317 0.000 1.208 157 A HN 1.277 nan 8.150 nan 0.000 0.477 158 V N 2.634 122.618 119.914 0.116 0.000 2.276 158 V HA 0.130 4.250 4.120 -0.000 0.000 0.249 158 V C 0.425 176.561 176.094 0.070 0.000 1.160 158 V CA -0.350 61.992 62.300 0.070 0.000 1.042 158 V CB -0.471 31.390 31.823 0.062 0.000 1.224 158 V HN 0.921 nan 8.190 nan 0.000 0.496 159 C N 4.649 123.986 119.300 0.061 0.000 2.398 159 C HA 0.824 5.284 4.460 -0.000 0.000 0.364 159 C C 0.476 175.491 174.990 0.040 0.000 1.219 159 C CA 0.220 59.273 59.018 0.058 0.000 2.312 159 C CB 1.021 28.797 27.740 0.060 0.000 2.428 159 C HN 0.852 nan 8.230 nan 0.000 0.564 160 T N 5.177 119.755 114.554 0.039 0.000 3.295 160 T HA 0.417 4.767 4.350 -0.000 0.000 0.331 160 T C -0.345 174.372 174.700 0.029 0.000 1.142 160 T CA -0.544 61.573 62.100 0.029 0.000 1.078 160 T CB 0.977 69.860 68.868 0.025 0.000 1.150 160 T HN 0.785 nan 8.240 nan 0.000 0.465 161 R N 1.419 121.934 120.500 0.024 0.000 3.863 161 R HA -0.237 4.103 4.340 -0.000 0.000 0.313 161 R C 1.112 177.429 176.300 0.029 0.000 1.202 161 R CA 1.367 57.481 56.100 0.023 0.000 0.852 161 R CB -2.219 28.093 30.300 0.020 0.000 1.292 161 R HN 1.629 nan 8.270 nan 0.000 0.519 162 G N -1.983 106.838 108.800 0.035 0.000 2.176 162 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 162 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 162 G C 0.016 174.949 174.900 0.054 0.000 0.979 162 G CA 0.086 45.212 45.100 0.044 0.000 0.641 162 G HN 0.284 nan 8.290 nan 0.000 0.530 163 V N 0.892 120.836 119.914 0.050 0.000 2.448 163 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 163 V C 0.575 176.708 176.094 0.065 0.000 1.025 163 V CA -0.366 61.968 62.300 0.057 0.000 0.859 163 V CB 1.662 33.510 31.823 0.042 0.000 0.988 163 V HN 1.109 nan 8.190 nan 0.000 0.431 164 A N 5.138 128.008 122.820 0.084 0.000 2.320 164 A HA 0.608 4.928 4.320 -0.000 0.000 0.287 164 A C 0.890 178.521 177.584 0.079 0.000 1.181 164 A CA -0.467 51.627 52.037 0.094 0.000 0.831 164 A CB 0.433 19.509 19.000 0.127 0.000 1.102 164 A HN 0.870 nan 8.150 nan 0.000 0.513 165 K N 1.319 121.761 120.400 0.070 0.000 2.425 165 K HA 0.495 4.815 4.320 -0.000 0.000 0.201 165 K C 0.266 176.903 176.600 0.061 0.000 1.128 165 K CA 0.906 57.227 56.287 0.056 0.000 1.000 165 K CB 0.515 33.040 32.500 0.042 0.000 0.961 165 K HN 0.815 nan 8.250 nan 0.000 0.555 166 A N 1.167 124.035 122.820 0.081 0.000 2.594 166 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 166 A C -1.109 176.563 177.584 0.148 0.000 1.105 166 A CA -0.500 51.594 52.037 0.094 0.000 0.694 166 A CB 1.837 20.883 19.000 0.076 0.000 1.291 166 A HN 0.178 nan 8.150 nan 0.000 0.410 167 V N -1.263 118.766 119.914 0.192 0.000 2.876 167 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 167 V C -1.069 175.211 176.094 0.309 0.000 1.085 167 V CA -0.646 61.850 62.300 0.328 0.000 0.945 167 V CB 1.708 33.766 31.823 0.392 0.000 1.017 167 V HN 0.943 nan 8.190 nan 0.000 0.428 168 D N 2.752 123.315 120.400 0.271 0.000 2.217 168 D HA 0.711 5.351 4.640 -0.000 0.000 0.243 168 D C -0.687 175.739 176.300 0.210 0.000 1.054 168 D CA -0.355 53.716 54.000 0.117 0.000 0.838 168 D CB 1.471 42.272 40.800 0.001 0.000 1.162 168 D HN 0.694 nan 8.370 nan 0.000 0.472 169 F N 1.609 121.599 119.950 0.066 0.000 2.620 169 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 169 F C -1.042 174.764 175.800 0.009 0.000 1.069 169 F CA -1.369 56.669 58.000 0.063 0.000 0.953 169 F CB 0.861 39.924 39.000 0.105 0.000 1.322 169 F HN 0.112 nan 8.300 nan 0.000 0.479 170 I N 4.396 125.101 120.570 0.225 0.000 2.281 170 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 170 I C -2.113 174.120 176.117 0.194 0.000 1.085 170 I CA -2.042 59.302 61.300 0.073 0.000 1.257 170 I CB 0.794 38.805 38.000 0.018 0.000 1.430 170 I HN 0.335 nan 8.210 nan 0.000 0.489 171 P HA -0.078 nan 4.420 nan 0.000 0.267 171 P C 0.969 178.294 177.300 0.042 0.000 1.200 171 P CA 0.094 63.334 63.100 0.233 0.000 0.772 171 P CB 1.588 33.350 31.700 0.104 0.000 0.855 172 V N 2.226 122.153 119.914 0.022 0.000 2.982 172 V HA -0.236 3.884 4.120 -0.000 0.000 0.265 172 V C 1.929 177.942 176.094 -0.134 0.000 1.122 172 V CA 2.028 64.272 62.300 -0.094 0.000 1.143 172 V CB -1.126 30.660 31.823 -0.062 0.000 0.726 172 V HN 0.509 nan 8.190 nan 0.000 0.507 173 E N -0.051 120.099 120.200 -0.085 0.000 2.112 173 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 173 E C 1.942 178.461 176.600 -0.135 0.000 0.979 173 E CA 1.027 57.372 56.400 -0.092 0.000 0.814 173 E CB -0.367 29.300 29.700 -0.054 0.000 0.762 173 E HN 0.541 nan 8.360 nan 0.000 0.460 174 N N 0.214 118.824 118.700 -0.150 0.000 2.364 174 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 174 N C 1.212 176.560 175.510 -0.271 0.000 1.022 174 N CA 0.572 53.519 53.050 -0.172 0.000 0.883 174 N CB -0.082 38.314 38.487 -0.151 0.000 0.965 174 N HN 0.085 nan 8.380 nan 0.000 0.438 175 L N 1.186 122.164 121.223 -0.409 0.000 2.005 175 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 175 L C 2.278 178.912 176.870 -0.393 0.000 1.072 175 L CA 1.501 55.915 54.840 -0.710 0.000 0.744 175 L CB -0.716 40.781 42.059 -0.937 0.000 0.895 175 L HN 0.116 nan 8.230 nan 0.000 0.433 176 E N -0.614 119.442 120.200 -0.239 0.000 2.077 176 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 176 E C 2.093 178.628 176.600 -0.108 0.000 0.989 176 E CA 1.759 58.078 56.400 -0.134 0.000 0.800 176 E CB -0.160 29.488 29.700 -0.088 0.000 0.746 176 E HN 0.481 nan 8.360 nan 0.000 0.452 177 T N 0.395 114.883 114.554 -0.110 0.000 2.788 177 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 177 T C 1.907 176.569 174.700 -0.064 0.000 1.044 177 T CA 1.714 63.769 62.100 -0.076 0.000 1.139 177 T CB -0.331 68.491 68.868 -0.076 0.000 0.867 177 T HN 0.162 nan 8.240 nan 0.000 0.454 178 T N 1.997 116.496 114.554 -0.092 0.000 2.821 178 T HA 0.084 4.434 4.350 -0.000 0.000 0.267 178 T C 2.000 176.697 174.700 -0.006 0.000 1.046 178 T CA 0.913 62.995 62.100 -0.031 0.000 1.139 178 T CB -0.251 68.606 68.868 -0.018 0.000 0.871 178 T HN 0.337 nan 8.240 nan 0.000 0.454 179 M N 0.247 119.767 119.600 -0.133 0.000 2.254 179 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 179 M C 2.510 178.821 176.300 0.018 0.000 1.066 179 M CA 1.073 56.243 55.300 -0.218 0.000 1.123 179 M CB -0.258 32.142 32.600 -0.333 0.000 1.388 179 M HN 0.062 nan 8.290 nan 0.000 0.425 180 R N 0.771 121.269 120.500 -0.004 0.000 2.090 180 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 180 R C 1.168 177.488 176.300 0.034 0.000 1.110 180 R CA 1.077 57.188 56.100 0.018 0.000 0.973 180 R CB 0.139 30.436 30.300 -0.005 0.000 0.869 180 R HN 0.399 nan 8.270 nan 0.000 0.440 181 S N 0.000 115.720 115.700 0.033 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.221 58.200 0.035 0.000 1.107 181 S CB 0.000 63.211 63.200 0.018 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517