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 1xtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDRGTQMNIN LYDHARGTQT DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYLYVLAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGCGNA PR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.524 175.510 0.024 0.000 1.280 1 N CA 0.000 53.057 53.050 0.012 0.000 0.885 1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 2 D N -0.401 120.014 120.400 0.025 0.000 2.352 2 D HA 0.100 4.739 4.640 -0.003 0.000 0.236 2 D C -0.724 175.568 176.300 -0.014 0.000 1.148 2 D CA 0.097 54.114 54.000 0.029 0.000 0.844 2 D CB -0.638 40.187 40.800 0.043 0.000 0.933 2 D HN 0.278 nan 8.370 nan 0.000 0.507 3 D N 0.821 121.209 120.400 -0.020 0.000 2.443 3 D HA 0.222 4.861 4.640 -0.003 0.000 0.239 3 D C -0.123 176.115 176.300 -0.103 0.000 1.136 3 D CA 0.440 54.415 54.000 -0.041 0.000 0.879 3 D CB 0.835 41.623 40.800 -0.021 0.000 1.195 3 D HN 0.017 nan 8.370 nan 0.000 0.443 4 K N 1.060 121.375 120.400 -0.141 0.000 2.318 4 K HA 0.584 4.902 4.320 -0.003 0.000 0.249 4 K C -0.918 175.495 176.600 -0.312 0.000 0.942 4 K CA -0.646 55.463 56.287 -0.296 0.000 0.808 4 K CB 1.526 33.773 32.500 -0.421 0.000 1.189 4 K HN 0.118 nan 8.250 nan 0.000 0.428 5 L N 1.502 122.442 121.223 -0.472 0.000 2.256 5 L HA 0.596 4.935 4.340 -0.003 0.000 0.261 5 L C -1.193 175.213 176.870 -0.773 0.000 1.022 5 L CA -0.730 53.906 54.840 -0.341 0.000 0.828 5 L CB 0.940 42.929 42.059 -0.117 0.000 1.374 5 L HN 0.546 nan 8.230 nan 0.000 0.436 6 Y N -0.050 120.301 120.300 0.086 0.000 2.545 6 Y HA 0.756 5.304 4.550 -0.003 0.000 0.348 6 Y C -0.209 175.791 175.900 0.167 0.000 1.002 6 Y CA -0.854 57.330 58.100 0.139 0.000 1.039 6 Y CB 2.024 40.560 38.460 0.126 0.000 1.271 6 Y HN 0.337 nan 8.280 nan 0.000 0.467 7 R N 1.679 122.396 120.500 0.362 0.000 2.585 7 R HA 0.670 5.009 4.340 -0.003 0.000 0.288 7 R C -1.741 174.792 176.300 0.387 0.000 1.194 7 R CA -0.602 55.692 56.100 0.323 0.000 1.006 7 R CB 1.044 31.497 30.300 0.256 0.000 1.229 7 R HN 0.860 nan 8.270 nan 0.000 0.412 8 A N 3.883 126.888 122.820 0.308 0.000 2.437 8 A HA 0.219 4.538 4.320 -0.003 0.000 0.303 8 A C -0.514 177.206 177.584 0.226 0.000 1.324 8 A CA -0.080 52.150 52.037 0.322 0.000 0.983 8 A CB 0.208 19.388 19.000 0.299 0.000 1.142 8 A HN 0.652 nan 8.150 nan 0.000 0.541 9 D N 1.457 122.077 120.400 0.367 0.000 2.340 9 D HA 0.468 5.106 4.640 -0.003 0.000 0.240 9 D C 1.176 177.672 176.300 0.326 0.000 1.001 9 D CA 0.282 54.487 54.000 0.343 0.000 0.888 9 D CB 2.186 43.291 40.800 0.509 0.000 1.310 9 D HN 0.372 nan 8.370 nan 0.000 0.474 10 S N 2.169 117.975 115.700 0.175 0.000 2.444 10 S HA 0.108 4.577 4.470 -0.003 0.000 0.223 10 S C 0.705 175.470 174.600 0.275 0.000 1.054 10 S CA -0.164 58.132 58.200 0.160 0.000 0.947 10 S CB -0.197 63.040 63.200 0.062 0.000 0.850 10 S HN 0.458 nan 8.310 nan 0.000 0.527 11 R N 3.138 123.782 120.500 0.241 0.000 2.466 11 R HA 0.046 4.384 4.340 -0.003 0.000 0.280 11 R C -2.700 173.812 176.300 0.353 0.000 0.926 11 R CA -0.402 55.845 56.100 0.244 0.000 1.127 11 R CB -0.728 29.692 30.300 0.199 0.000 0.871 11 R HN 0.326 nan 8.270 nan 0.000 0.421 12 P HA 0.036 nan 4.420 nan 0.000 0.272 12 P C -1.985 175.203 177.300 -0.188 0.000 1.223 12 P CA -1.311 61.883 63.100 0.157 0.000 0.784 12 P CB 0.647 32.419 31.700 0.119 0.000 0.923 13 P HA -0.228 nan 4.420 nan 0.000 0.215 13 P C 1.168 178.316 177.300 -0.253 0.000 1.157 13 P CA 1.545 64.246 63.100 -0.664 0.000 0.868 13 P CB -0.424 30.606 31.700 -1.116 0.000 0.788 14 D N 0.711 121.040 120.400 -0.119 0.000 2.558 14 D HA -0.325 4.313 4.640 -0.003 0.000 0.190 14 D C 1.737 178.006 176.300 -0.052 0.000 1.047 14 D CA 2.123 56.091 54.000 -0.052 0.000 0.880 14 D CB -0.935 39.850 40.800 -0.026 0.000 0.926 14 D HN 0.414 nan 8.370 nan 0.000 0.465 15 E N 1.123 121.298 120.200 -0.041 0.000 2.107 15 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 15 E C 2.719 179.287 176.600 -0.053 0.000 0.982 15 E CA 0.492 56.877 56.400 -0.025 0.000 0.809 15 E CB -0.162 29.548 29.700 0.016 0.000 0.756 15 E HN 0.417 nan 8.360 nan 0.000 0.459 16 I N 1.587 122.104 120.570 -0.089 0.000 2.087 16 I HA -0.329 3.839 4.170 -0.003 0.000 0.240 16 I C 2.781 178.816 176.117 -0.137 0.000 1.054 16 I CA 1.730 62.962 61.300 -0.113 0.000 1.311 16 I CB -0.932 36.957 38.000 -0.186 0.000 1.024 16 I HN 0.241 nan 8.210 nan 0.000 0.402 17 K N 0.977 121.255 120.400 -0.203 0.000 2.059 17 K HA -0.300 4.019 4.320 -0.003 0.000 0.212 17 K C 2.235 178.653 176.600 -0.305 0.000 1.050 17 K CA 2.646 58.629 56.287 -0.506 0.000 0.927 17 K CB -0.177 32.124 32.500 -0.332 0.000 0.714 17 K HN 0.542 nan 8.250 nan 0.000 0.447 18 Q N -0.449 119.253 119.800 -0.164 0.000 2.124 18 Q HA -0.072 4.266 4.340 -0.003 0.000 0.202 18 Q C 1.836 177.798 176.000 -0.064 0.000 0.977 18 Q CA 2.199 57.947 55.803 -0.092 0.000 0.850 18 Q CB -0.240 28.466 28.738 -0.053 0.000 0.901 18 Q HN 0.023 nan 8.270 nan 0.000 0.429 19 S N -0.629 115.029 115.700 -0.070 0.000 2.414 19 S HA 0.160 4.629 4.470 -0.003 0.000 0.227 19 S C 1.344 175.920 174.600 -0.040 0.000 1.022 19 S CA 0.859 59.035 58.200 -0.039 0.000 0.958 19 S CB -0.099 63.086 63.200 -0.026 0.000 0.797 19 S HN 0.829 nan 8.310 nan 0.000 0.493 20 G N 0.190 108.932 108.800 -0.096 0.000 2.176 20 G HA2 0.130 4.089 3.960 -0.003 0.000 0.232 20 G HA3 0.130 4.089 3.960 -0.003 0.000 0.232 20 G C 0.433 175.262 174.900 -0.117 0.000 0.986 20 G CA -0.156 44.881 45.100 -0.105 0.000 0.643 20 G HN 1.208 nan 8.290 nan 0.000 0.522 21 G N -1.303 107.441 108.800 -0.092 0.000 2.302 21 G HA2 0.388 4.346 3.960 -0.003 0.000 0.264 21 G HA3 0.388 4.346 3.960 -0.003 0.000 0.264 21 G C -0.872 173.948 174.900 -0.134 0.000 1.335 21 G CA -0.404 44.630 45.100 -0.110 0.000 0.982 21 G HN 1.030 nan 8.290 nan 0.000 0.473 22 L N 1.566 122.687 121.223 -0.171 0.000 2.260 22 L HA 0.567 4.905 4.340 -0.003 0.000 0.289 22 L C 0.308 177.157 176.870 -0.034 0.000 1.057 22 L CA -0.561 54.202 54.840 -0.127 0.000 0.811 22 L CB 1.070 43.015 42.059 -0.189 0.000 1.184 22 L HN 0.388 nan 8.230 nan 0.000 0.429 23 M N 4.709 124.324 119.600 0.024 0.000 2.537 23 M HA 0.539 5.018 4.480 -0.003 0.000 0.324 23 M C -2.231 174.122 176.300 0.088 0.000 1.187 23 M CA -2.821 52.510 55.300 0.051 0.000 0.993 23 M CB 0.923 33.547 32.600 0.040 0.000 1.666 23 M HN 0.159 nan 8.290 nan 0.000 0.461 24 P HA 0.100 nan 4.420 nan 0.000 0.274 24 P C -0.540 176.634 177.300 -0.211 0.000 1.264 24 P CA -0.402 62.653 63.100 -0.076 0.000 0.795 24 P CB 0.402 32.043 31.700 -0.098 0.000 1.064 25 R N 0.157 120.353 120.500 -0.507 0.000 2.316 25 R HA 0.395 4.734 4.340 -0.003 0.000 0.314 25 R C 0.668 176.826 176.300 -0.237 0.000 1.069 25 R CA 0.519 56.306 56.100 -0.523 0.000 0.959 25 R CB -1.053 28.798 30.300 -0.748 0.000 0.987 25 R HN 0.805 nan 8.270 nan 0.000 0.446 26 G N 2.542 111.255 108.800 -0.145 0.000 2.134 26 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.209 26 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.209 26 G C -0.424 174.440 174.900 -0.061 0.000 0.993 26 G CA 0.194 45.244 45.100 -0.083 0.000 0.669 26 G HN 0.646 nan 8.290 nan 0.000 0.519 27 Q N -0.165 119.602 119.800 -0.056 0.000 2.365 27 Q HA 0.835 5.173 4.340 -0.003 0.000 0.269 27 Q C 0.755 176.747 176.000 -0.013 0.000 1.061 27 Q CA 0.049 55.829 55.803 -0.038 0.000 0.816 27 Q CB 1.914 30.626 28.738 -0.043 0.000 1.325 27 Q HN 0.105 nan 8.270 nan 0.000 0.446 28 S N 1.562 117.257 115.700 -0.007 0.000 2.818 28 S HA 0.247 4.716 4.470 -0.003 0.000 0.251 28 S C -0.730 173.876 174.600 0.008 0.000 1.083 28 S CA -0.211 57.993 58.200 0.007 0.000 0.871 28 S CB 0.535 63.740 63.200 0.009 0.000 0.831 28 S HN 0.627 nan 8.310 nan 0.000 0.470 29 E N 0.853 121.056 120.200 0.004 0.000 2.187 29 E HA 0.256 4.605 4.350 -0.003 0.000 0.268 29 E C -0.639 175.951 176.600 -0.017 0.000 0.896 29 E CA -0.635 55.773 56.400 0.013 0.000 0.766 29 E CB 1.353 31.073 29.700 0.032 0.000 1.142 29 E HN 0.226 nan 8.360 nan 0.000 0.408 30 Y N 1.913 122.112 120.300 -0.168 0.000 2.465 30 Y HA -0.149 4.399 4.550 -0.003 0.000 0.289 30 Y C 0.518 176.244 175.900 -0.291 0.000 1.150 30 Y CA 1.335 59.251 58.100 -0.307 0.000 1.293 30 Y CB 0.078 38.229 38.460 -0.515 0.000 0.977 30 Y HN 0.413 nan 8.280 nan 0.000 0.556 31 F N 0.173 119.991 119.950 -0.220 0.000 2.750 31 F HA 0.214 4.739 4.527 -0.003 0.000 0.297 31 F C 0.054 175.749 175.800 -0.174 0.000 1.138 31 F CA -1.012 56.843 58.000 -0.242 0.000 1.346 31 F CB -0.155 38.788 39.000 -0.095 0.000 0.965 31 F HN -0.165 nan 8.300 nan 0.000 0.514 32 D N 0.904 121.289 120.400 -0.025 0.000 2.339 32 D HA 0.159 4.797 4.640 -0.003 0.000 0.241 32 D C 1.265 177.535 176.300 -0.049 0.000 1.183 32 D CA 0.019 54.004 54.000 -0.025 0.000 0.859 32 D CB 1.010 41.789 40.800 -0.036 0.000 1.067 32 D HN 0.263 nan 8.370 nan 0.000 0.484 33 R N 1.137 121.619 120.500 -0.030 0.000 2.210 33 R HA 0.084 4.422 4.340 -0.003 0.000 0.203 33 R C 1.220 177.501 176.300 -0.032 0.000 1.010 33 R CA 0.201 56.280 56.100 -0.035 0.000 1.008 33 R CB 0.545 30.829 30.300 -0.026 0.000 0.923 33 R HN 0.258 nan 8.270 nan 0.000 0.469 34 G N -0.127 108.657 108.800 -0.026 0.000 4.106 34 G HA2 0.255 4.213 3.960 -0.003 0.000 0.344 34 G HA3 0.255 4.213 3.960 -0.003 0.000 0.344 34 G C -0.706 174.180 174.900 -0.023 0.000 1.477 34 G CA -0.016 45.071 45.100 -0.022 0.000 1.068 34 G HN -0.026 nan 8.290 nan 0.000 0.488 35 T N 0.603 115.139 114.554 -0.030 0.000 3.863 35 T HA 0.057 4.406 4.350 -0.003 0.000 0.179 35 T C -0.946 173.728 174.700 -0.043 0.000 0.519 35 T CA -0.539 61.542 62.100 -0.033 0.000 0.919 35 T CB 0.437 69.286 68.868 -0.033 0.000 1.340 35 T HN 0.401 nan 8.240 nan 0.000 0.516 36 Q N 2.683 122.461 119.800 -0.037 0.000 2.271 36 Q HA 0.803 5.141 4.340 -0.003 0.000 0.258 36 Q C -0.239 175.735 176.000 -0.042 0.000 0.936 36 Q CA -0.286 55.492 55.803 -0.041 0.000 0.909 36 Q CB 1.094 29.812 28.738 -0.035 0.000 1.253 36 Q HN 0.638 nan 8.270 nan 0.000 0.440 37 M N 1.050 120.619 119.600 -0.052 0.000 2.753 37 M HA 0.462 4.940 4.480 -0.003 0.000 0.299 37 M C 0.180 176.457 176.300 -0.038 0.000 1.219 37 M CA -1.010 54.260 55.300 -0.050 0.000 0.900 37 M CB 0.619 33.178 32.600 -0.068 0.000 1.628 37 M HN 0.392 nan 8.290 nan 0.000 0.502 38 N N 1.425 120.109 118.700 -0.026 0.000 2.475 38 N HA 0.270 5.008 4.740 -0.003 0.000 0.267 38 N C -1.590 173.924 175.510 0.006 0.000 1.169 38 N CA 0.154 53.202 53.050 -0.004 0.000 0.947 38 N CB 0.309 38.800 38.487 0.006 0.000 1.061 38 N HN 0.564 nan 8.380 nan 0.000 0.466 39 I N 2.988 123.568 120.570 0.016 0.000 2.371 39 I HA 0.255 4.423 4.170 -0.003 0.000 0.282 39 I C -0.295 175.918 176.117 0.160 0.000 1.031 39 I CA -0.555 60.762 61.300 0.029 0.000 1.180 39 I CB 0.508 38.472 38.000 -0.061 0.000 1.336 39 I HN 0.474 nan 8.210 nan 0.000 0.467 40 N N 5.195 124.087 118.700 0.321 0.000 2.455 40 N HA 0.261 5.000 4.740 -0.003 0.000 0.285 40 N C 0.050 175.714 175.510 0.256 0.000 1.080 40 N CA -0.539 52.665 53.050 0.257 0.000 0.932 40 N CB 1.975 40.530 38.487 0.112 0.000 1.610 40 N HN 0.409 nan 8.380 nan 0.000 0.493 41 L N 3.367 124.586 121.223 -0.007 0.000 2.068 41 L HA -0.024 4.314 4.340 -0.003 0.000 0.204 41 L C 1.474 178.303 176.870 -0.067 0.000 1.076 41 L CA 1.511 56.155 54.840 -0.327 0.000 0.753 41 L CB -0.618 41.150 42.059 -0.484 0.000 0.910 41 L HN 0.752 nan 8.230 nan 0.000 0.439 42 Y N 1.891 122.029 120.300 -0.270 0.000 2.040 42 Y HA -0.333 4.216 4.550 -0.003 0.000 0.275 42 Y C 2.499 178.312 175.900 -0.145 0.000 1.171 42 Y CA 2.055 59.987 58.100 -0.279 0.000 1.123 42 Y CB -0.699 37.488 38.460 -0.454 0.000 0.963 42 Y HN 0.369 nan 8.280 nan 0.000 0.493 43 D N -1.470 118.877 120.400 -0.087 0.000 2.097 43 D HA -0.213 4.426 4.640 -0.003 0.000 0.195 43 D C 2.093 178.376 176.300 -0.028 0.000 0.989 43 D CA 1.792 55.710 54.000 -0.137 0.000 0.827 43 D CB -0.887 39.862 40.800 -0.084 0.000 0.966 43 D HN 0.525 nan 8.370 nan 0.000 0.456 44 H N 1.765 120.819 119.070 -0.027 0.000 2.255 44 H HA -0.173 4.381 4.556 -0.003 0.000 0.290 44 H C 1.927 177.262 175.328 0.012 0.000 1.087 44 H CA 2.726 58.776 56.048 0.002 0.000 1.213 44 H CB -0.559 29.181 29.762 -0.038 0.000 1.349 44 H HN 0.063 nan 8.280 nan 0.000 0.487 45 A N 0.587 123.257 122.820 -0.250 0.000 2.042 45 A HA -0.243 4.076 4.320 -0.003 0.000 0.222 45 A C 2.088 179.656 177.584 -0.027 0.000 1.167 45 A CA 2.221 54.155 52.037 -0.173 0.000 0.649 45 A CB -0.564 18.441 19.000 0.008 0.000 0.809 45 A HN 0.768 nan 8.150 nan 0.000 0.457 46 R N -0.958 119.525 120.500 -0.028 0.000 2.652 46 R HA 0.408 4.746 4.340 -0.003 0.000 0.372 46 R C 0.635 176.941 176.300 0.010 0.000 1.104 46 R CA 0.227 56.349 56.100 0.038 0.000 1.072 46 R CB -0.412 29.870 30.300 -0.030 0.000 1.367 46 R HN 0.217 nan 8.270 nan 0.000 0.577 47 G N 0.234 109.019 108.800 -0.025 0.000 2.503 47 G HA2 0.190 4.149 3.960 -0.003 0.000 0.257 47 G HA3 0.190 4.149 3.960 -0.003 0.000 0.257 47 G C 0.827 175.729 174.900 0.003 0.000 1.214 47 G CA -0.039 45.054 45.100 -0.012 0.000 0.839 47 G HN 0.250 nan 8.290 nan 0.000 0.559 48 T N -2.075 112.485 114.554 0.010 0.000 2.976 48 T HA 0.134 4.482 4.350 -0.003 0.000 0.257 48 T C 0.790 175.489 174.700 -0.002 0.000 1.051 48 T CA 0.940 63.043 62.100 0.004 0.000 1.141 48 T CB -0.079 68.796 68.868 0.012 0.000 0.881 48 T HN 0.671 nan 8.240 nan 0.000 0.461 49 Q N 0.620 120.437 119.800 0.029 0.000 1.987 49 Q HA -0.091 4.248 4.340 -0.003 0.000 0.269 49 Q C 0.733 176.763 176.000 0.050 0.000 0.805 49 Q CA 0.414 56.245 55.803 0.045 0.000 0.452 49 Q CB -1.442 27.297 28.738 0.003 0.000 0.625 49 Q HN 0.714 nan 8.270 nan 0.000 0.321 50 T N -2.440 112.171 114.554 0.095 0.000 2.781 50 T HA 0.219 4.568 4.350 -0.003 0.000 0.252 50 T C 1.137 175.885 174.700 0.080 0.000 1.039 50 T CA 1.054 63.209 62.100 0.091 0.000 1.147 50 T CB 0.257 69.195 68.868 0.116 0.000 0.865 50 T HN 0.769 nan 8.240 nan 0.000 0.423 51 G N 0.001 108.882 108.800 0.135 0.000 5.414 51 G HA2 0.514 4.472 3.960 -0.003 0.000 0.202 51 G HA3 0.514 4.472 3.960 -0.003 0.000 0.202 51 G C -0.834 173.998 174.900 -0.114 0.000 0.727 51 G CA -0.539 44.548 45.100 -0.021 0.000 0.670 51 G HN 0.353 nan 8.290 nan 0.000 0.442 52 F N -0.028 119.868 119.950 -0.091 0.000 2.652 52 F HA 0.342 4.868 4.527 -0.003 0.000 0.320 52 F C 0.193 175.939 175.800 -0.090 0.000 1.115 52 F CA -1.072 56.839 58.000 -0.149 0.000 1.053 52 F CB 1.708 40.569 39.000 -0.232 0.000 1.297 52 F HN 0.175 nan 8.300 nan 0.000 0.471 53 V N 2.955 122.933 119.914 0.106 0.000 2.694 53 V HA 0.251 4.369 4.120 -0.003 0.000 0.306 53 V C 0.496 176.685 176.094 0.158 0.000 1.054 53 V CA -0.664 61.692 62.300 0.092 0.000 1.161 53 V CB 0.648 32.517 31.823 0.077 0.000 0.916 53 V HN 0.848 nan 8.190 nan 0.000 0.490 54 R N 4.118 124.708 120.500 0.151 0.000 2.584 54 R HA -0.080 4.259 4.340 -0.003 0.000 0.315 54 R C 0.368 176.904 176.300 0.395 0.000 0.863 54 R CA 1.455 57.679 56.100 0.206 0.000 1.139 54 R CB -0.771 29.548 30.300 0.031 0.000 0.880 54 R HN 1.225 nan 8.270 nan 0.000 0.413 55 H N -0.882 118.288 119.070 0.167 0.000 3.038 55 H HA 0.352 4.906 4.556 -0.003 0.000 0.238 55 H C -1.022 174.338 175.328 0.055 0.000 1.246 55 H CA -0.963 55.148 56.048 0.105 0.000 0.966 55 H CB 0.486 30.236 29.762 -0.020 0.000 2.394 55 H HN 0.548 nan 8.280 nan 0.000 0.633 56 D N 1.074 121.540 120.400 0.110 0.000 2.549 56 D HA 0.062 4.700 4.640 -0.003 0.000 0.270 56 D C -0.205 176.184 176.300 0.148 0.000 1.181 56 D CA -0.102 53.901 54.000 0.006 0.000 1.070 56 D CB 1.023 41.825 40.800 0.004 0.000 1.154 56 D HN 0.457 nan 8.370 nan 0.000 0.602 57 D N -0.117 120.334 120.400 0.085 0.000 2.829 57 D HA -0.101 4.537 4.640 -0.003 0.000 0.219 57 D C 0.847 177.242 176.300 0.159 0.000 1.239 57 D CA 0.919 54.991 54.000 0.120 0.000 0.685 57 D CB -1.257 39.635 40.800 0.154 0.000 0.950 57 D HN 0.712 nan 8.370 nan 0.000 0.398 58 G N -0.951 107.847 108.800 -0.004 0.000 2.168 58 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.257 58 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.257 58 G C -0.177 174.480 174.900 -0.404 0.000 0.997 58 G CA 0.549 45.544 45.100 -0.175 0.000 0.708 58 G HN 0.547 nan 8.290 nan 0.000 0.520 59 Y N -2.188 117.989 120.300 -0.205 0.000 2.588 59 Y HA 0.650 5.198 4.550 -0.003 0.000 0.343 59 Y C 0.061 175.811 175.900 -0.249 0.000 1.065 59 Y CA -1.293 56.621 58.100 -0.309 0.000 1.038 59 Y CB 2.040 40.092 38.460 -0.680 0.000 1.297 59 Y HN 0.200 nan 8.280 nan 0.000 0.467 60 V N 1.040 120.981 119.914 0.045 0.000 2.588 60 V HA 0.557 4.675 4.120 -0.003 0.000 0.304 60 V C -0.360 175.841 176.094 0.179 0.000 1.042 60 V CA -0.976 61.406 62.300 0.137 0.000 0.877 60 V CB 1.695 33.577 31.823 0.098 0.000 0.996 60 V HN 0.782 nan 8.190 nan 0.000 0.425 61 S N 3.386 119.246 115.700 0.267 0.000 2.554 61 S HA 0.741 5.209 4.470 -0.003 0.000 0.278 61 S C 0.025 174.739 174.600 0.189 0.000 1.242 61 S CA 0.111 58.473 58.200 0.269 0.000 1.051 61 S CB 1.399 64.793 63.200 0.324 0.000 0.986 61 S HN 1.137 nan 8.310 nan 0.000 0.502 62 T N 1.066 115.719 114.554 0.165 0.000 2.940 62 T HA 0.721 5.070 4.350 -0.003 0.000 0.288 62 T C -0.374 174.420 174.700 0.157 0.000 1.045 62 T CA -0.792 61.396 62.100 0.147 0.000 1.018 62 T CB 1.453 70.378 68.868 0.094 0.000 1.151 62 T HN 0.509 nan 8.240 nan 0.000 0.529 63 S N 0.447 116.260 115.700 0.188 0.000 2.500 63 S HA 0.416 4.884 4.470 -0.003 0.000 0.301 63 S C 0.988 175.741 174.600 0.255 0.000 1.092 63 S CA -0.992 57.322 58.200 0.190 0.000 1.030 63 S CB 0.914 64.222 63.200 0.179 0.000 1.031 63 S HN 0.859 nan 8.310 nan 0.000 0.483 64 I N 1.742 122.430 120.570 0.196 0.000 3.616 64 I HA 0.217 4.386 4.170 -0.003 0.000 0.306 64 I C 0.659 176.914 176.117 0.231 0.000 1.232 64 I CA 0.502 61.926 61.300 0.206 0.000 1.182 64 I CB -0.329 37.742 38.000 0.118 0.000 1.007 64 I HN 0.523 nan 8.210 nan 0.000 0.479 65 S N -0.680 115.138 115.700 0.196 0.000 2.599 65 S HA 0.125 4.594 4.470 -0.003 0.000 0.217 65 S C 0.494 174.796 174.600 -0.495 0.000 0.852 65 S CA 0.122 58.269 58.200 -0.089 0.000 1.521 65 S CB -0.135 63.047 63.200 -0.030 0.000 1.269 65 S HN 0.421 nan 8.310 nan 0.000 0.607 66 L N 1.183 121.979 121.223 -0.712 0.000 4.579 66 L HA -0.331 4.007 4.340 -0.003 0.000 0.053 66 L C 1.780 178.530 176.870 -0.200 0.000 3.917 66 L CA 2.483 56.927 54.840 -0.659 0.000 0.936 66 L CB -2.021 39.503 42.059 -0.891 0.000 3.358 66 L HN 0.625 nan 8.230 nan 0.000 1.042 67 R N 0.636 121.041 120.500 -0.158 0.000 2.189 67 R HA -0.268 4.071 4.340 -0.003 0.000 0.252 67 R C 1.949 178.256 176.300 0.011 0.000 1.134 67 R CA 3.307 59.410 56.100 0.006 0.000 0.954 67 R CB -0.702 29.575 30.300 -0.038 0.000 0.890 67 R HN 0.629 nan 8.270 nan 0.000 0.443 68 S N -0.337 115.345 115.700 -0.030 0.000 2.365 68 S HA -0.160 4.309 4.470 -0.003 0.000 0.221 68 S C 2.053 176.672 174.600 0.032 0.000 1.037 68 S CA 1.724 59.921 58.200 -0.005 0.000 1.060 68 S CB -0.451 62.753 63.200 0.007 0.000 0.974 68 S HN 0.643 nan 8.310 nan 0.000 0.427 69 A N 1.120 123.978 122.820 0.063 0.000 2.024 69 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 69 A C 2.035 179.726 177.584 0.178 0.000 1.164 69 A CA 1.923 54.044 52.037 0.141 0.000 0.643 69 A CB -1.069 18.074 19.000 0.238 0.000 0.806 69 A HN 0.915 nan 8.150 nan 0.000 0.451 70 H N -1.319 117.772 119.070 0.034 0.000 2.431 70 H HA 0.051 4.605 4.556 -0.003 0.000 0.295 70 H C 1.883 177.242 175.328 0.051 0.000 1.038 70 H CA 0.907 56.995 56.048 0.067 0.000 1.360 70 H CB -0.203 29.561 29.762 0.004 0.000 1.433 70 H HN 0.305 nan 8.280 nan 0.000 0.536 71 L N 2.714 123.846 121.223 -0.151 0.000 2.017 71 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 71 L C 2.699 179.508 176.870 -0.102 0.000 1.073 71 L CA 1.918 56.635 54.840 -0.204 0.000 0.745 71 L CB -1.249 40.725 42.059 -0.141 0.000 0.894 71 L HN 0.396 nan 8.230 nan 0.000 0.432 72 V N -2.192 117.697 119.914 -0.041 0.000 2.970 72 V HA 0.061 4.179 4.120 -0.003 0.000 0.260 72 V C 2.055 178.117 176.094 -0.054 0.000 1.100 72 V CA 1.418 63.699 62.300 -0.032 0.000 1.122 72 V CB -0.882 30.943 31.823 0.004 0.000 0.721 72 V HN 0.432 nan 8.190 nan 0.000 0.483 73 G N 0.515 109.285 108.800 -0.051 0.000 2.743 73 G HA2 0.050 4.008 3.960 -0.003 0.000 0.206 73 G HA3 0.050 4.008 3.960 -0.003 0.000 0.206 73 G C 1.314 176.047 174.900 -0.278 0.000 1.115 73 G CA 0.529 45.519 45.100 -0.185 0.000 0.782 73 G HN 0.701 nan 8.290 nan 0.000 0.524 74 Q N 0.125 119.881 119.800 -0.075 0.000 2.212 74 Q HA 0.301 4.639 4.340 -0.003 0.000 0.213 74 Q C 0.848 176.808 176.000 -0.066 0.000 0.874 74 Q CA 0.366 56.161 55.803 -0.013 0.000 0.965 74 Q CB 0.379 29.215 28.738 0.163 0.000 1.074 74 Q HN 0.129 nan 8.270 nan 0.000 0.473 75 T N -0.599 113.894 114.554 -0.103 0.000 3.019 75 T HA 0.285 4.633 4.350 -0.003 0.000 0.247 75 T C 1.140 175.776 174.700 -0.106 0.000 0.992 75 T CA 0.055 62.100 62.100 -0.091 0.000 1.036 75 T CB 0.248 69.066 68.868 -0.084 0.000 1.063 75 T HN 0.198 nan 8.240 nan 0.000 0.476 76 I N 0.781 121.262 120.570 -0.150 0.000 6.401 76 I HA 0.139 4.307 4.170 -0.003 0.000 0.229 76 I C 1.057 177.004 176.117 -0.284 0.000 0.840 76 I CA -0.389 60.802 61.300 -0.182 0.000 1.828 76 I CB -0.087 37.810 38.000 -0.172 0.000 1.374 76 I HN -0.068 nan 8.210 nan 0.000 0.466 77 L N 1.592 122.544 121.223 -0.452 0.000 2.927 77 L HA -0.160 4.179 4.340 -0.003 0.000 0.245 77 L C 1.127 177.654 176.870 -0.572 0.000 1.220 77 L CA 0.918 55.319 54.840 -0.732 0.000 0.834 77 L CB -2.862 38.589 42.059 -1.014 0.000 1.011 77 L HN 0.356 nan 8.230 nan 0.000 0.468 78 S N -0.040 115.480 115.700 -0.300 0.000 2.549 78 S HA 0.420 4.888 4.470 -0.003 0.000 0.283 78 S C 1.283 175.849 174.600 -0.057 0.000 1.320 78 S CA 0.494 58.627 58.200 -0.112 0.000 1.058 78 S CB 1.140 64.303 63.200 -0.062 0.000 0.882 78 S HN 0.687 nan 8.310 nan 0.000 0.498 79 G N 3.622 112.455 108.800 0.055 0.000 2.545 79 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.195 79 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.195 79 G C -0.148 174.905 174.900 0.256 0.000 1.009 79 G CA -0.289 44.893 45.100 0.137 0.000 0.703 79 G HN 0.841 nan 8.290 nan 0.000 0.479 80 H N 0.718 119.790 119.070 0.004 0.000 2.459 80 H HA 0.604 5.158 4.556 -0.003 0.000 0.332 80 H C 0.756 176.166 175.328 0.137 0.000 1.094 80 H CA -0.161 55.916 56.048 0.048 0.000 1.224 80 H CB 2.137 31.920 29.762 0.035 0.000 1.449 80 H HN 0.084 nan 8.280 nan 0.000 0.484 81 S N 1.672 117.523 115.700 0.250 0.000 2.414 81 S HA -0.029 4.440 4.470 -0.003 0.000 0.227 81 S C 0.682 175.444 174.600 0.271 0.000 1.022 81 S CA 0.740 59.119 58.200 0.298 0.000 0.958 81 S CB 0.269 63.701 63.200 0.386 0.000 0.797 81 S HN 0.585 nan 8.310 nan 0.000 0.493 82 T N 2.239 116.919 114.554 0.210 0.000 2.837 82 T HA 0.588 4.937 4.350 -0.003 0.000 0.285 82 T C -0.662 174.098 174.700 0.100 0.000 0.984 82 T CA -0.385 61.743 62.100 0.047 0.000 1.049 82 T CB 0.978 69.833 68.868 -0.023 0.000 0.947 82 T HN 0.457 nan 8.240 nan 0.000 0.472 83 Y N -0.020 120.106 120.300 -0.290 0.000 2.810 83 Y HA 0.585 5.134 4.550 -0.003 0.000 0.355 83 Y C -2.502 173.070 175.900 -0.546 0.000 1.211 83 Y CA -1.922 55.947 58.100 -0.386 0.000 1.112 83 Y CB 0.617 38.986 38.460 -0.152 0.000 1.383 83 Y HN 0.557 nan 8.280 nan 0.000 0.458 84 Y N 1.220 121.540 120.300 0.034 0.000 2.562 84 Y HA 0.772 5.321 4.550 -0.002 0.000 0.343 84 Y C -1.152 174.690 175.900 -0.097 0.000 1.025 84 Y CA -1.352 56.642 58.100 -0.176 0.000 1.082 84 Y CB 1.874 39.999 38.460 -0.557 0.000 1.264 84 Y HN 0.571 nan 8.280 nan 0.000 0.478 85 L N 2.434 123.724 121.223 0.112 0.000 2.342 85 L HA 0.420 4.758 4.340 -0.003 0.000 0.276 85 L C -1.463 175.550 176.870 0.239 0.000 0.997 85 L CA -0.584 54.401 54.840 0.241 0.000 0.838 85 L CB 0.421 42.676 42.059 0.328 0.000 1.224 85 L HN 0.478 nan 8.230 nan 0.000 0.416 86 Y N 2.878 123.414 120.300 0.394 0.000 2.327 86 Y HA 0.399 4.947 4.550 -0.003 0.000 0.336 86 Y C 0.362 176.372 175.900 0.182 0.000 1.035 86 Y CA -0.725 57.568 58.100 0.322 0.000 1.165 86 Y CB 0.992 39.571 38.460 0.198 0.000 1.181 86 Y HN 0.182 nan 8.280 nan 0.000 0.494 87 V N 5.977 126.040 119.914 0.248 0.000 2.488 87 V HA 0.156 4.275 4.120 -0.003 0.000 0.277 87 V C -0.309 175.681 176.094 -0.173 0.000 1.046 87 V CA -0.334 61.891 62.300 -0.125 0.000 0.986 87 V CB 0.608 32.417 31.823 -0.024 0.000 0.989 87 V HN 0.488 nan 8.190 nan 0.000 0.475 88 L N 5.145 126.147 121.223 -0.369 0.000 2.415 88 L HA 0.638 4.977 4.340 -0.003 0.000 0.268 88 L C 0.551 177.237 176.870 -0.305 0.000 0.984 88 L CA -0.044 54.636 54.840 -0.267 0.000 0.853 88 L CB 1.442 43.389 42.059 -0.185 0.000 1.215 88 L HN 0.759 nan 8.230 nan 0.000 0.419 89 A N 1.710 124.347 122.820 -0.305 0.000 2.644 89 A HA 0.286 4.605 4.320 -0.003 0.000 0.230 89 A C 0.647 178.095 177.584 -0.226 0.000 1.080 89 A CA 0.791 52.695 52.037 -0.221 0.000 0.773 89 A CB -0.177 18.758 19.000 -0.109 0.000 1.007 89 A HN 0.719 nan 8.150 nan 0.000 0.512 90 T N -0.843 113.633 114.554 -0.131 0.000 2.795 90 T HA 0.717 5.065 4.350 -0.003 0.000 0.282 90 T C -0.314 174.348 174.700 -0.065 0.000 0.980 90 T CA 0.074 62.112 62.100 -0.102 0.000 1.012 90 T CB 1.335 70.165 68.868 -0.063 0.000 0.936 90 T HN 1.967 nan 8.240 nan 0.000 0.457 91 A N 4.285 127.055 122.820 -0.083 0.000 2.566 91 A HA 0.841 5.160 4.320 -0.003 0.000 0.292 91 A C -2.458 175.082 177.584 -0.073 0.000 1.112 91 A CA -2.007 50.012 52.037 -0.029 0.000 0.707 91 A CB 1.412 20.439 19.000 0.046 0.000 1.302 91 A HN 0.591 nan 8.150 nan 0.000 0.409 92 P HA -0.045 nan 4.420 nan 0.000 0.259 92 P C -0.050 177.139 177.300 -0.185 0.000 1.307 92 P CA 0.682 63.715 63.100 -0.112 0.000 0.768 92 P CB -0.283 31.384 31.700 -0.055 0.000 1.199 93 N N -1.368 117.229 118.700 -0.171 0.000 2.214 93 N HA 0.065 4.804 4.740 -0.003 0.000 0.214 93 N C 0.020 175.352 175.510 -0.297 0.000 1.132 93 N CA -0.112 52.814 53.050 -0.205 0.000 0.856 93 N CB 0.033 38.488 38.487 -0.052 0.000 1.020 93 N HN -0.012 nan 8.380 nan 0.000 0.509 94 M N 1.229 120.622 119.600 -0.345 0.000 2.088 94 M HA 0.364 4.842 4.480 -0.003 0.000 0.346 94 M C -1.132 174.921 176.300 -0.411 0.000 1.111 94 M CA -0.665 54.490 55.300 -0.243 0.000 1.017 94 M CB 0.275 32.796 32.600 -0.132 0.000 1.568 94 M HN -0.155 nan 8.290 nan 0.000 0.445 95 F N 2.389 122.402 119.950 0.106 0.000 2.436 95 F HA 0.354 4.880 4.527 -0.002 0.000 0.340 95 F C 0.884 176.731 175.800 0.079 0.000 1.113 95 F CA -1.116 56.938 58.000 0.090 0.000 1.022 95 F CB 0.957 40.019 39.000 0.104 0.000 1.128 95 F HN 0.464 nan 8.300 nan 0.000 0.466 96 N N 3.025 121.906 118.700 0.302 0.000 2.415 96 N HA 0.116 4.855 4.740 -0.003 0.000 0.246 96 N C 0.912 176.546 175.510 0.206 0.000 1.078 96 N CA 0.067 53.237 53.050 0.200 0.000 0.942 96 N CB 1.194 39.773 38.487 0.153 0.000 1.140 96 N HN 0.413 nan 8.380 nan 0.000 0.501 97 V N 4.086 124.104 119.914 0.173 0.000 2.324 97 V HA -0.295 3.823 4.120 -0.003 0.000 0.250 97 V C 1.906 178.081 176.094 0.135 0.000 1.060 97 V CA 1.849 64.229 62.300 0.133 0.000 1.042 97 V CB -0.709 31.181 31.823 0.112 0.000 0.650 97 V HN 0.687 nan 8.190 nan 0.000 0.450 98 N N 0.253 119.034 118.700 0.136 0.000 2.084 98 N HA -0.172 4.566 4.740 -0.003 0.000 0.190 98 N C 1.424 177.037 175.510 0.172 0.000 1.030 98 N CA 1.423 54.552 53.050 0.131 0.000 0.849 98 N CB -0.198 38.351 38.487 0.104 0.000 1.012 98 N HN 0.495 nan 8.380 nan 0.000 0.423 99 D N 0.087 120.598 120.400 0.184 0.000 2.371 99 D HA -0.034 4.604 4.640 -0.003 0.000 0.221 99 D C 1.633 178.137 176.300 0.339 0.000 0.986 99 D CA 0.459 54.592 54.000 0.221 0.000 0.899 99 D CB 0.268 41.178 40.800 0.183 0.000 0.902 99 D HN 0.157 nan 8.370 nan 0.000 0.530 100 V N 0.195 120.302 119.914 0.322 0.000 2.581 100 V HA -0.004 4.114 4.120 -0.003 0.000 0.240 100 V C 2.407 178.842 176.094 0.568 0.000 1.054 100 V CA 0.476 63.027 62.300 0.419 0.000 1.076 100 V CB 0.050 31.976 31.823 0.171 0.000 0.748 100 V HN 0.118 nan 8.190 nan 0.000 0.474 101 L N -0.316 121.129 121.223 0.371 0.000 2.249 101 L HA 0.318 4.656 4.340 -0.003 0.000 0.207 101 L C 1.990 179.161 176.870 0.503 0.000 1.090 101 L CA 1.122 56.168 54.840 0.342 0.000 0.802 101 L CB -0.828 41.294 42.059 0.106 0.000 0.947 101 L HN 0.561 nan 8.230 nan 0.000 0.453 102 G N 0.767 109.782 108.800 0.359 0.000 2.675 102 G HA2 -0.480 3.478 3.960 -0.003 0.000 0.312 102 G HA3 -0.480 3.478 3.960 -0.003 0.000 0.312 102 G C 1.152 176.092 174.900 0.067 0.000 1.186 102 G CA 1.026 46.270 45.100 0.239 0.000 0.965 102 G HN 0.396 nan 8.290 nan 0.000 0.548 103 A N -0.678 122.098 122.820 -0.074 0.000 1.865 103 A HA 0.146 4.464 4.320 -0.003 0.000 0.217 103 A C 2.060 179.404 177.584 -0.399 0.000 1.191 103 A CA 2.391 54.182 52.037 -0.411 0.000 0.623 103 A CB -0.669 17.714 19.000 -1.028 0.000 0.826 103 A HN 1.099 nan 8.150 nan 0.000 0.444 104 Y N 0.784 121.065 120.300 -0.032 0.000 2.506 104 Y HA 0.241 4.789 4.550 -0.003 0.000 0.335 104 Y C 1.225 177.081 175.900 -0.074 0.000 1.218 104 Y CA 0.301 58.337 58.100 -0.106 0.000 1.260 104 Y CB -0.781 37.500 38.460 -0.299 0.000 1.085 104 Y HN 0.142 nan 8.280 nan 0.000 0.495 105 S N 1.350 117.074 115.700 0.040 0.000 2.465 105 S HA 0.195 4.663 4.470 -0.003 0.000 0.279 105 S C -1.596 172.981 174.600 -0.038 0.000 1.201 105 S CA -1.497 56.720 58.200 0.029 0.000 1.053 105 S CB 0.885 64.112 63.200 0.046 0.000 0.953 105 S HN 0.066 nan 8.310 nan 0.000 0.488 106 P HA 0.037 nan 4.420 nan 0.000 0.231 106 P C -0.623 176.137 177.300 -0.900 0.000 1.158 106 P CA 1.010 63.883 63.100 -0.378 0.000 0.763 106 P CB 0.032 31.587 31.700 -0.243 0.000 0.805 107 H N -4.849 114.242 119.070 0.034 0.000 3.385 107 H HA 0.119 4.673 4.556 -0.003 0.000 0.205 107 H C -2.037 173.305 175.328 0.024 0.000 1.317 107 H CA -1.139 54.922 56.048 0.022 0.000 1.289 107 H CB 0.009 29.777 29.762 0.010 0.000 2.427 107 H HN -0.055 nan 8.280 nan 0.000 0.522 108 P HA -0.290 nan 4.420 nan 0.000 0.209 108 P C 1.089 178.434 177.300 0.076 0.000 1.080 108 P CA 1.883 65.024 63.100 0.068 0.000 0.971 108 P CB 0.262 31.984 31.700 0.037 0.000 0.768 109 D N -0.625 119.814 120.400 0.065 0.000 3.000 109 D HA -0.252 4.386 4.640 -0.003 0.000 0.196 109 D C 1.596 177.929 176.300 0.054 0.000 1.110 109 D CA 1.969 56.001 54.000 0.052 0.000 0.873 109 D CB -1.205 39.626 40.800 0.050 0.000 0.948 109 D HN 0.313 nan 8.370 nan 0.000 0.496 110 E N 0.310 120.551 120.200 0.069 0.000 2.331 110 E HA -0.100 4.249 4.350 -0.003 0.000 0.199 110 E C 0.262 176.905 176.600 0.072 0.000 1.008 110 E CA 0.240 56.678 56.400 0.064 0.000 0.843 110 E CB -0.316 29.430 29.700 0.076 0.000 0.761 110 E HN 0.264 nan 8.360 nan 0.000 0.507 111 Q N 1.507 121.354 119.800 0.078 0.000 2.740 111 Q HA -0.205 4.133 4.340 -0.003 0.000 0.132 111 Q C -0.737 175.319 176.000 0.095 0.000 1.427 111 Q CA 0.916 56.769 55.803 0.084 0.000 0.563 111 Q CB -0.438 28.345 28.738 0.074 0.000 0.722 111 Q HN 0.315 nan 8.270 nan 0.000 0.328 112 E N 1.171 121.436 120.200 0.108 0.000 2.214 112 E HA 0.539 4.887 4.350 -0.003 0.000 0.274 112 E C -0.163 176.519 176.600 0.135 0.000 0.977 112 E CA -0.848 55.628 56.400 0.126 0.000 0.827 112 E CB 1.761 31.545 29.700 0.140 0.000 1.130 112 E HN 0.186 nan 8.360 nan 0.000 0.394 113 V N 1.315 121.311 119.914 0.137 0.000 2.555 113 V HA 0.407 4.525 4.120 -0.003 0.000 0.302 113 V C -0.195 175.992 176.094 0.154 0.000 1.038 113 V CA -0.626 61.752 62.300 0.131 0.000 0.887 113 V CB 1.912 33.788 31.823 0.088 0.000 0.991 113 V HN 0.576 nan 8.190 nan 0.000 0.434 114 S N 2.611 118.420 115.700 0.182 0.000 2.532 114 S HA 0.740 5.209 4.470 -0.003 0.000 0.299 114 S C -0.117 174.622 174.600 0.232 0.000 1.105 114 S CA -0.460 57.874 58.200 0.224 0.000 1.018 114 S CB 1.758 65.104 63.200 0.243 0.000 1.021 114 S HN 1.050 nan 8.310 nan 0.000 0.483 115 A N 3.549 126.467 122.820 0.162 0.000 2.269 115 A HA 0.516 4.834 4.320 -0.003 0.000 0.302 115 A C -0.124 177.499 177.584 0.065 0.000 1.266 115 A CA -0.492 51.592 52.037 0.078 0.000 0.894 115 A CB 0.026 19.029 19.000 0.005 0.000 1.147 115 A HN 0.704 nan 8.150 nan 0.000 0.537 116 L N 3.791 125.029 121.223 0.025 0.000 2.418 116 L HA 0.488 4.827 4.340 -0.003 0.000 0.274 116 L C 1.128 177.870 176.870 -0.213 0.000 1.135 116 L CA 2.009 56.629 54.840 -0.367 0.000 0.870 116 L CB -0.287 41.714 42.059 -0.098 0.000 1.154 116 L HN 1.509 nan 8.230 nan 0.000 0.462 117 G N 3.193 111.827 108.800 -0.277 0.000 2.320 117 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.242 117 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.242 117 G C 0.949 175.876 174.900 0.045 0.000 1.033 117 G CA 0.281 45.329 45.100 -0.087 0.000 0.620 117 G HN 2.131 nan 8.290 nan 0.000 0.517 118 G N -1.342 107.476 108.800 0.031 0.000 2.353 118 G HA2 0.400 4.359 3.960 -0.003 0.000 0.615 118 G HA3 0.400 4.359 3.960 -0.003 0.000 0.615 118 G C -1.055 173.807 174.900 -0.064 0.000 1.280 118 G CA -0.191 44.922 45.100 0.022 0.000 1.000 118 G HN 1.197 nan 8.290 nan 0.000 0.516 119 I N 2.546 123.028 120.570 -0.145 0.000 2.390 119 I HA 0.378 4.546 4.170 -0.003 0.000 0.283 119 I C -1.951 173.949 176.117 -0.361 0.000 1.016 119 I CA -2.014 59.147 61.300 -0.232 0.000 1.151 119 I CB 1.990 39.891 38.000 -0.165 0.000 1.293 119 I HN 0.224 nan 8.210 nan 0.000 0.458 120 P HA -0.143 nan 4.420 nan 0.000 0.261 120 P C 0.759 177.959 177.300 -0.167 0.000 1.183 120 P CA 0.221 62.959 63.100 -0.603 0.000 0.761 120 P CB 0.390 31.726 31.700 -0.606 0.000 0.785 121 Y N 4.645 124.817 120.300 -0.213 0.000 2.205 121 Y HA -0.413 4.135 4.550 -0.003 0.000 0.277 121 Y C 2.213 178.142 175.900 0.048 0.000 1.251 121 Y CA 2.938 60.998 58.100 -0.067 0.000 1.154 121 Y CB -1.009 37.431 38.460 -0.032 0.000 0.949 121 Y HN 0.427 nan 8.280 nan 0.000 0.524 122 S N -0.825 114.960 115.700 0.141 0.000 2.383 122 S HA -0.267 4.202 4.470 -0.003 0.000 0.227 122 S C 1.907 176.669 174.600 0.270 0.000 1.026 122 S CA 1.306 59.620 58.200 0.191 0.000 0.981 122 S CB -0.662 62.716 63.200 0.297 0.000 0.818 122 S HN 0.697 nan 8.310 nan 0.000 0.472 123 Q N 0.835 120.654 119.800 0.032 0.000 2.061 123 Q HA 0.047 4.385 4.340 -0.003 0.000 0.204 123 Q C 0.244 176.168 176.000 -0.125 0.000 0.984 123 Q CA 0.910 56.537 55.803 -0.294 0.000 0.846 123 Q CB -0.443 28.055 28.738 -0.401 0.000 0.902 123 Q HN 0.600 nan 8.270 nan 0.000 0.421 124 I N 1.795 122.318 120.570 -0.077 0.000 2.792 124 I HA -0.194 3.974 4.170 -0.003 0.000 0.284 124 I C 0.787 176.889 176.117 -0.025 0.000 1.166 124 I CA 0.087 61.377 61.300 -0.016 0.000 1.375 124 I CB -0.008 38.014 38.000 0.037 0.000 1.421 124 I HN 0.284 nan 8.210 nan 0.000 0.544 125 Y N 7.433 127.534 120.300 -0.331 0.000 2.439 125 Y HA 0.179 4.727 4.550 -0.003 0.000 0.292 125 Y C 1.129 176.812 175.900 -0.362 0.000 1.130 125 Y CA 0.870 58.579 58.100 -0.651 0.000 1.254 125 Y CB 0.204 38.123 38.460 -0.902 0.000 1.000 125 Y HN 0.643 nan 8.280 nan 0.000 0.554 126 G N -1.715 107.058 108.800 -0.045 0.000 2.351 126 G HA2 0.307 4.265 3.960 -0.003 0.000 0.279 126 G HA3 0.307 4.265 3.960 -0.003 0.000 0.279 126 G C -2.054 172.917 174.900 0.118 0.000 1.297 126 G CA -0.477 44.427 45.100 -0.326 0.000 0.886 126 G HN 0.589 nan 8.290 nan 0.000 0.493 127 W N -2.299 118.937 121.300 -0.107 0.000 3.057 127 W HA 0.765 5.423 4.660 -0.002 0.000 0.328 127 W C -1.901 174.428 176.519 -0.316 0.000 1.232 127 W CA -1.785 55.456 57.345 -0.173 0.000 1.187 127 W CB 0.368 29.699 29.460 -0.215 0.000 1.417 127 W HN 0.616 nan 8.180 nan 0.000 0.569 128 Y N 1.278 121.775 120.300 0.328 0.000 2.403 128 Y HA 0.629 5.178 4.550 -0.002 0.000 0.323 128 Y C 0.721 176.815 175.900 0.323 0.000 1.226 128 Y CA -1.133 57.097 58.100 0.216 0.000 1.235 128 Y CB 1.232 39.721 38.460 0.048 0.000 1.248 128 Y HN 0.295 nan 8.280 nan 0.000 0.489 129 R N 1.186 121.935 120.500 0.415 0.000 2.387 129 R HA 0.580 4.918 4.340 -0.003 0.000 0.314 129 R C -1.859 174.444 176.300 0.004 0.000 0.958 129 R CA -0.675 55.590 56.100 0.275 0.000 0.846 129 R CB 1.146 31.674 30.300 0.381 0.000 1.147 129 R HN 0.542 nan 8.270 nan 0.000 0.447 130 V N 5.644 125.393 119.914 -0.274 0.000 2.311 130 V HA 0.278 4.396 4.120 -0.003 0.000 0.275 130 V C 0.080 176.003 176.094 -0.285 0.000 1.022 130 V CA -0.776 61.214 62.300 -0.518 0.000 0.830 130 V CB 0.725 31.796 31.823 -1.253 0.000 1.012 130 V HN 0.737 nan 8.190 nan 0.000 0.452 131 H N 2.724 121.677 119.070 -0.195 0.000 2.524 131 H HA 0.497 5.051 4.556 -0.003 0.000 0.353 131 H C -0.285 175.084 175.328 0.068 0.000 1.136 131 H CA -1.401 54.581 56.048 -0.110 0.000 1.193 131 H CB 1.328 30.886 29.762 -0.339 0.000 1.558 131 H HN 0.363 nan 8.280 nan 0.000 0.515 132 F N 1.897 121.912 119.950 0.108 0.000 2.729 132 F HA -0.258 4.267 4.527 -0.002 0.000 0.208 132 F C 1.721 177.525 175.800 0.007 0.000 1.040 132 F CA 1.739 59.779 58.000 0.067 0.000 0.844 132 F CB -2.162 36.901 39.000 0.105 0.000 0.704 132 F HN 1.163 nan 8.300 nan 0.000 0.849 133 G N -1.257 107.659 108.800 0.195 0.000 4.328 133 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.222 133 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.222 133 G C 0.412 175.331 174.900 0.031 0.000 1.366 133 G CA 0.260 45.438 45.100 0.131 0.000 1.115 133 G HN 0.892 nan 8.290 nan 0.000 0.667 134 V N 2.606 122.514 119.914 -0.011 0.000 2.625 134 V HA 0.291 4.410 4.120 -0.003 0.000 0.305 134 V C 1.083 176.966 176.094 -0.351 0.000 1.055 134 V CA 0.646 62.881 62.300 -0.108 0.000 1.209 134 V CB 0.687 32.459 31.823 -0.085 0.000 0.877 134 V HN 0.906 nan 8.190 nan 0.000 0.489 135 L N 6.242 127.255 121.223 -0.349 0.000 2.461 135 L HA 0.331 4.669 4.340 -0.003 0.000 0.272 135 L C 0.029 176.667 176.870 -0.388 0.000 1.197 135 L CA 0.365 54.925 54.840 -0.468 0.000 0.836 135 L CB 0.867 42.530 42.059 -0.659 0.000 1.105 135 L HN 0.814 nan 8.230 nan 0.000 0.477 136 D N 2.598 122.830 120.400 -0.281 0.000 2.460 136 D HA 0.148 4.786 4.640 -0.003 0.000 0.232 136 D C 0.387 176.705 176.300 0.030 0.000 1.079 136 D CA -0.185 53.787 54.000 -0.047 0.000 0.864 136 D CB 0.832 41.769 40.800 0.228 0.000 1.048 136 D HN 0.582 nan 8.370 nan 0.000 0.523 137 E N 1.879 122.067 120.200 -0.020 0.000 2.510 137 E HA -0.115 4.233 4.350 -0.003 0.000 0.202 137 E C 0.102 176.802 176.600 0.167 0.000 1.072 137 E CA 0.518 56.923 56.400 0.008 0.000 0.883 137 E CB 0.264 29.933 29.700 -0.053 0.000 0.818 137 E HN 0.565 nan 8.360 nan 0.000 0.548 138 Q N 0.672 120.534 119.800 0.104 0.000 2.267 138 Q HA 0.207 4.545 4.340 -0.003 0.000 0.255 138 Q C -0.580 175.239 176.000 -0.302 0.000 0.923 138 Q CA -0.214 55.551 55.803 -0.064 0.000 0.925 138 Q CB 1.026 29.714 28.738 -0.084 0.000 1.195 138 Q HN 0.209 nan 8.270 nan 0.000 0.417 139 L N 4.564 125.551 121.223 -0.394 0.000 2.275 139 L HA 0.282 4.620 4.340 -0.003 0.000 0.288 139 L C -0.677 175.752 176.870 -0.736 0.000 1.046 139 L CA -0.622 53.842 54.840 -0.627 0.000 0.805 139 L CB 0.599 42.431 42.059 -0.377 0.000 1.193 139 L HN 0.706 nan 8.230 nan 0.000 0.426 140 H N 4.000 122.734 119.070 -0.560 0.000 2.746 140 H HA 0.301 4.856 4.556 -0.003 0.000 0.269 140 H C -0.337 174.446 175.328 -0.908 0.000 1.248 140 H CA -0.724 54.891 56.048 -0.722 0.000 1.258 140 H CB 0.388 29.564 29.762 -0.977 0.000 1.441 140 H HN 0.445 nan 8.280 nan 0.000 0.508 141 R N 1.580 121.758 120.500 -0.538 0.000 2.756 141 R HA -0.016 4.322 4.340 -0.003 0.000 0.264 141 R C 0.092 176.049 176.300 -0.571 0.000 1.026 141 R CA 0.208 55.973 56.100 -0.558 0.000 1.121 141 R CB 0.142 30.212 30.300 -0.384 0.000 0.999 141 R HN 0.560 nan 8.270 nan 0.000 0.449 142 N N 0.684 119.070 118.700 -0.524 0.000 2.483 142 N HA 0.125 4.863 4.740 -0.003 0.000 0.267 142 N C -1.236 174.158 175.510 -0.193 0.000 0.998 142 N CA -0.685 52.150 53.050 -0.358 0.000 0.918 142 N CB 0.788 39.083 38.487 -0.321 0.000 1.215 142 N HN 0.207 nan 8.380 nan 0.000 0.500 143 R N 2.765 123.194 120.500 -0.118 0.000 2.491 143 R HA 0.393 4.732 4.340 -0.003 0.000 0.283 143 R C 0.935 177.197 176.300 -0.064 0.000 1.072 143 R CA 1.312 57.389 56.100 -0.039 0.000 1.048 143 R CB -0.077 30.241 30.300 0.031 0.000 0.983 143 R HN 0.927 nan 8.270 nan 0.000 0.450 144 G N 3.130 111.913 108.800 -0.028 0.000 2.278 144 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.210 144 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.210 144 G C -0.450 174.420 174.900 -0.050 0.000 1.000 144 G CA 0.129 45.215 45.100 -0.023 0.000 0.635 144 G HN 0.600 nan 8.290 nan 0.000 0.495 145 Y N 2.976 123.182 120.300 -0.158 0.000 2.486 145 Y HA 0.729 5.279 4.550 -0.001 0.000 0.348 145 Y C 0.631 176.558 175.900 0.043 0.000 1.000 145 Y CA -1.103 56.969 58.100 -0.047 0.000 1.253 145 Y CB 0.433 38.815 38.460 -0.131 0.000 1.140 145 Y HN 0.164 nan 8.280 nan 0.000 0.526 146 R N 5.031 125.176 120.500 -0.592 0.000 2.210 146 R HA 0.111 4.449 4.340 -0.003 0.000 0.338 146 R C 0.534 176.383 176.300 -0.750 0.000 1.062 146 R CA 0.091 55.888 56.100 -0.506 0.000 0.902 146 R CB 0.376 30.532 30.300 -0.241 0.000 1.050 146 R HN 0.873 nan 8.270 nan 0.000 0.461 147 D N 1.604 121.652 120.400 -0.586 0.000 2.110 147 D HA -0.100 4.538 4.640 -0.003 0.000 0.202 147 D C 1.764 178.028 176.300 -0.060 0.000 0.975 147 D CA 0.960 54.811 54.000 -0.247 0.000 0.839 147 D CB 0.298 41.110 40.800 0.020 0.000 0.996 147 D HN 0.432 nan 8.370 nan 0.000 0.464 148 R N -0.758 119.709 120.500 -0.055 0.000 2.112 148 R HA -0.276 4.062 4.340 -0.003 0.000 0.242 148 R C 2.207 178.505 176.300 -0.003 0.000 1.137 148 R CA 1.695 57.788 56.100 -0.012 0.000 0.944 148 R CB -0.729 29.565 30.300 -0.009 0.000 0.857 148 R HN 0.338 nan 8.270 nan 0.000 0.435 149 Y N 0.267 120.454 120.300 -0.188 0.000 2.089 149 Y HA -0.265 4.283 4.550 -0.004 0.000 0.282 149 Y C 1.973 177.735 175.900 -0.230 0.000 1.139 149 Y CA 1.913 59.850 58.100 -0.271 0.000 1.123 149 Y CB -0.754 37.442 38.460 -0.441 0.000 0.980 149 Y HN 0.109 nan 8.280 nan 0.000 0.493 150 Y N -0.532 119.697 120.300 -0.118 0.000 2.200 150 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 150 Y C 2.647 178.532 175.900 -0.025 0.000 1.137 150 Y CA 1.565 59.616 58.100 -0.082 0.000 1.163 150 Y CB -1.055 37.498 38.460 0.154 0.000 0.988 150 Y HN -0.009 nan 8.280 nan 0.000 0.518 151 S N 0.127 115.919 115.700 0.153 0.000 2.805 151 S HA -0.103 4.366 4.470 -0.003 0.000 0.230 151 S C 1.189 175.805 174.600 0.027 0.000 0.968 151 S CA 0.673 58.933 58.200 0.100 0.000 0.976 151 S CB -0.612 62.646 63.200 0.096 0.000 0.787 151 S HN 0.438 nan 8.310 nan 0.000 0.533 152 N N -0.231 118.452 118.700 -0.028 0.000 2.159 152 N HA 0.316 5.055 4.740 -0.003 0.000 0.217 152 N C -0.827 174.633 175.510 -0.083 0.000 1.223 152 N CA 0.023 53.035 53.050 -0.063 0.000 0.896 152 N CB 0.492 38.913 38.487 -0.110 0.000 1.064 152 N HN 0.128 nan 8.380 nan 0.000 0.518 153 L N 0.696 121.878 121.223 -0.069 0.000 2.341 153 L HA 0.512 4.851 4.340 -0.003 0.000 0.267 153 L C -1.169 175.688 176.870 -0.021 0.000 1.009 153 L CA -0.610 54.189 54.840 -0.067 0.000 0.819 153 L CB 1.714 43.719 42.059 -0.091 0.000 1.323 153 L HN 0.110 nan 8.230 nan 0.000 0.425 154 D N 1.279 121.663 120.400 -0.026 0.000 2.579 154 D HA 0.189 4.828 4.640 -0.003 0.000 0.257 154 D C 0.849 177.126 176.300 -0.038 0.000 1.176 154 D CA -0.555 53.431 54.000 -0.023 0.000 0.914 154 D CB 1.309 42.101 40.800 -0.013 0.000 1.431 154 D HN 0.564 nan 8.370 nan 0.000 0.454 155 I N -2.031 118.511 120.570 -0.047 0.000 3.315 155 I HA 0.175 4.343 4.170 -0.003 0.000 0.311 155 I C 0.523 176.577 176.117 -0.105 0.000 1.280 155 I CA 0.824 62.078 61.300 -0.077 0.000 1.311 155 I CB -1.337 36.632 38.000 -0.053 0.000 1.032 155 I HN 0.649 nan 8.210 nan 0.000 0.578 156 A N 0.835 123.605 122.820 -0.084 0.000 2.406 156 A HA -0.073 4.245 4.320 -0.003 0.000 0.675 156 A C -2.223 175.358 177.584 -0.005 0.000 0.167 156 A CA -0.254 51.732 52.037 -0.085 0.000 0.098 156 A CB -1.746 17.078 19.000 -0.295 0.000 3.910 156 A HN 0.516 nan 8.150 nan 0.000 0.539 157 P HA 0.370 nan 4.420 nan 0.000 0.271 157 P C 1.145 178.457 177.300 0.021 0.000 1.220 157 P CA 0.577 63.684 63.100 0.012 0.000 0.768 157 P CB 1.122 32.815 31.700 -0.013 0.000 0.848 158 A N 4.691 127.515 122.820 0.005 0.000 1.997 158 A HA -0.233 4.085 4.320 -0.003 0.000 0.221 158 A C 2.155 179.433 177.584 -0.509 0.000 1.172 158 A CA 2.252 54.259 52.037 -0.050 0.000 0.645 158 A CB -1.431 17.593 19.000 0.039 0.000 0.813 158 A HN 0.590 nan 8.150 nan 0.000 0.454 159 A N -0.928 121.499 122.820 -0.655 0.000 2.216 159 A HA -0.058 4.261 4.320 -0.003 0.000 0.214 159 A C 1.548 178.780 177.584 -0.587 0.000 1.160 159 A CA 1.578 53.003 52.037 -1.020 0.000 0.725 159 A CB -0.413 18.301 19.000 -0.477 0.000 0.784 159 A HN 0.455 nan 8.150 nan 0.000 0.472 160 D N -0.406 119.848 120.400 -0.242 0.000 2.194 160 D HA 0.002 4.641 4.640 -0.003 0.000 0.204 160 D C 1.979 178.264 176.300 -0.025 0.000 0.964 160 D CA 1.322 55.320 54.000 -0.002 0.000 0.846 160 D CB -0.279 40.639 40.800 0.198 0.000 0.962 160 D HN 0.408 nan 8.370 nan 0.000 0.490 161 G N -0.884 107.780 108.800 -0.226 0.000 2.880 161 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.209 161 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.209 161 G C 0.909 175.718 174.900 -0.153 0.000 1.157 161 G CA -0.016 44.709 45.100 -0.625 0.000 0.779 161 G HN 0.190 nan 8.290 nan 0.000 0.539 162 Y N 1.327 121.657 120.300 0.050 0.000 2.352 162 Y HA 0.033 4.582 4.550 -0.002 0.000 0.292 162 Y C 2.749 178.925 175.900 0.461 0.000 1.136 162 Y CA 0.216 58.526 58.100 0.349 0.000 1.227 162 Y CB -0.814 37.870 38.460 0.373 0.000 0.991 162 Y HN 0.194 nan 8.280 nan 0.000 0.545 163 G N -0.774 108.263 108.800 0.394 0.000 2.511 163 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.217 163 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.217 163 G C 1.506 176.546 174.900 0.234 0.000 1.133 163 G CA 0.334 45.625 45.100 0.319 0.000 0.792 163 G HN 0.365 nan 8.290 nan 0.000 0.539 164 L N 0.249 121.554 121.223 0.137 0.000 2.477 164 L HA 0.226 4.564 4.340 -0.003 0.000 0.220 164 L C 3.152 180.017 176.870 -0.008 0.000 1.106 164 L CA 0.451 55.324 54.840 0.055 0.000 0.851 164 L CB -0.288 41.741 42.059 -0.050 0.000 0.994 164 L HN 0.219 nan 8.230 nan 0.000 0.462 165 A N 1.073 123.853 122.820 -0.067 0.000 1.929 165 A HA -0.228 4.091 4.320 -0.003 0.000 0.221 165 A C 1.857 179.072 177.584 -0.615 0.000 1.211 165 A CA 1.965 53.742 52.037 -0.433 0.000 0.657 165 A CB -1.149 17.430 19.000 -0.701 0.000 0.827 165 A HN 0.622 nan 8.150 nan 0.000 0.462 166 G N -2.635 105.949 108.800 -0.360 0.000 2.248 166 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.263 166 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.263 166 G C -0.158 174.623 174.900 -0.198 0.000 1.082 166 G CA 0.033 45.050 45.100 -0.138 0.000 0.863 166 G HN 0.458 nan 8.290 nan 0.000 0.495 167 F N 0.408 120.235 119.950 -0.206 0.000 2.459 167 F HA 0.448 4.974 4.527 -0.003 0.000 0.346 167 F C -0.945 174.880 175.800 0.041 0.000 1.128 167 F CA -2.290 55.443 58.000 -0.444 0.000 1.268 167 F CB 0.078 38.262 39.000 -1.361 0.000 1.161 167 F HN -0.047 nan 8.300 nan 0.000 0.583 168 P HA -0.025 nan 4.420 nan 0.000 0.267 168 P C -2.054 175.455 177.300 0.349 0.000 1.201 168 P CA -0.801 62.443 63.100 0.239 0.000 0.775 168 P CB -0.004 31.808 31.700 0.187 0.000 0.854 169 P HA -0.179 nan 4.420 nan 0.000 0.217 169 P C 0.672 178.132 177.300 0.266 0.000 1.148 169 P CA 1.640 64.891 63.100 0.253 0.000 0.828 169 P CB -0.176 31.598 31.700 0.124 0.000 0.783 170 E N -2.009 118.316 120.200 0.209 0.000 2.609 170 E HA 0.033 4.382 4.350 -0.003 0.000 0.208 170 E C 0.060 176.735 176.600 0.125 0.000 1.013 170 E CA -0.422 56.067 56.400 0.148 0.000 1.093 170 E CB -0.461 29.289 29.700 0.083 0.000 1.129 170 E HN 0.318 nan 8.360 nan 0.000 0.450 171 H N 2.407 121.502 119.070 0.041 0.000 2.511 171 H HA 0.123 4.677 4.556 -0.003 0.000 0.346 171 H C 1.440 176.604 175.328 -0.272 0.000 1.128 171 H CA -0.078 55.874 56.048 -0.159 0.000 1.342 171 H CB 1.282 30.893 29.762 -0.251 0.000 1.470 171 H HN 0.237 nan 8.280 nan 0.000 0.546 172 R N 3.117 123.214 120.500 -0.671 0.000 2.091 172 R HA -0.138 4.200 4.340 -0.003 0.000 0.238 172 R C 1.867 177.968 176.300 -0.331 0.000 1.136 172 R CA 1.390 57.233 56.100 -0.428 0.000 0.959 172 R CB -0.793 29.281 30.300 -0.377 0.000 0.856 172 R HN 0.490 nan 8.270 nan 0.000 0.437 173 A N 1.390 123.828 122.820 -0.636 0.000 1.958 173 A HA -0.181 4.138 4.320 -0.003 0.000 0.221 173 A C 1.921 179.435 177.584 -0.118 0.000 1.178 173 A CA 1.539 53.184 52.037 -0.654 0.000 0.642 173 A CB -1.303 16.336 19.000 -2.269 0.000 0.816 173 A HN 0.669 nan 8.150 nan 0.000 0.453 174 W N -1.374 119.870 121.300 -0.093 0.000 2.525 174 W HA -0.009 4.649 4.660 -0.003 0.000 0.259 174 W C 2.019 178.554 176.519 0.026 0.000 1.253 174 W CA 0.231 57.606 57.345 0.049 0.000 1.262 174 W CB 0.195 29.683 29.460 0.047 0.000 1.122 174 W HN 0.150 nan 8.180 nan 0.000 0.607 175 R N -0.060 120.567 120.500 0.211 0.000 2.508 175 R HA 0.170 4.508 4.340 -0.003 0.000 0.300 175 R C -0.206 176.124 176.300 0.048 0.000 0.970 175 R CA 0.311 56.469 56.100 0.097 0.000 1.102 175 R CB 0.396 30.731 30.300 0.059 0.000 1.246 175 R HN 0.290 nan 8.270 nan 0.000 0.539 176 E N 0.421 120.673 120.200 0.087 0.000 2.259 176 E HA 0.268 4.616 4.350 -0.003 0.000 0.257 176 E C -0.778 175.835 176.600 0.022 0.000 0.998 176 E CA -0.715 55.725 56.400 0.068 0.000 0.866 176 E CB 1.359 31.140 29.700 0.135 0.000 1.220 176 E HN -0.075 nan 8.360 nan 0.000 0.415 177 E N 1.398 121.567 120.200 -0.051 0.000 2.249 177 E HA 0.114 4.462 4.350 -0.003 0.000 0.280 177 E C -1.669 174.669 176.600 -0.436 0.000 1.016 177 E CA -1.679 54.637 56.400 -0.140 0.000 0.830 177 E CB 1.125 30.796 29.700 -0.048 0.000 1.081 177 E HN 0.286 nan 8.360 nan 0.000 0.395 178 P HA -0.032 nan 4.420 nan 0.000 0.245 178 P C 0.606 177.721 177.300 -0.309 0.000 1.203 178 P CA 0.329 63.113 63.100 -0.527 0.000 0.792 178 P CB 0.327 31.505 31.700 -0.870 0.000 0.997 179 W N 0.560 121.856 121.300 -0.007 0.000 2.325 179 W HA -0.120 4.539 4.660 -0.003 0.000 0.299 179 W C 1.975 178.656 176.519 0.270 0.000 1.215 179 W CA 0.308 57.810 57.345 0.261 0.000 1.244 179 W CB -1.533 28.057 29.460 0.216 0.000 1.140 179 W HN -0.022 nan 8.180 nan 0.000 0.523 180 I N 0.322 121.001 120.570 0.180 0.000 2.502 180 I HA -0.301 3.867 4.170 -0.003 0.000 0.258 180 I C 2.007 177.951 176.117 -0.287 0.000 1.172 180 I CA 1.687 62.934 61.300 -0.089 0.000 1.430 180 I CB -0.340 37.505 38.000 -0.258 0.000 1.086 180 I HN -0.006 nan 8.210 nan 0.000 0.440 181 H N -2.616 116.408 119.070 -0.078 0.000 2.755 181 H HA 0.245 4.799 4.556 -0.003 0.000 0.273 181 H C 0.878 175.970 175.328 -0.392 0.000 1.055 181 H CA 0.344 56.242 56.048 -0.251 0.000 1.191 181 H CB 0.171 29.702 29.762 -0.385 0.000 1.536 181 H HN 0.547 nan 8.280 nan 0.000 0.529 182 H N -0.273 118.970 119.070 0.289 0.000 3.255 182 H HA 0.366 4.921 4.556 -0.003 0.000 0.256 182 H C 0.975 176.418 175.328 0.192 0.000 1.049 182 H CA 0.157 56.379 56.048 0.290 0.000 1.202 182 H CB 0.978 31.004 29.762 0.440 0.000 1.497 182 H HN 0.139 nan 8.280 nan 0.000 0.503 183 A N 3.485 126.400 122.820 0.159 0.000 2.537 183 A HA 0.118 4.436 4.320 -0.003 0.000 0.260 183 A C -1.845 175.533 177.584 -0.343 0.000 1.082 183 A CA -0.983 50.853 52.037 -0.335 0.000 0.765 183 A CB -0.245 18.453 19.000 -0.504 0.000 1.019 183 A HN 0.129 nan 8.150 nan 0.000 0.507 184 P HA 0.104 nan 4.420 nan 0.000 0.272 184 P C -2.594 174.552 177.300 -0.255 0.000 1.239 184 P CA -0.823 62.137 63.100 -0.234 0.000 0.807 184 P CB -0.677 30.902 31.700 -0.201 0.000 0.951 185 P HA 0.148 nan 4.420 nan 0.000 0.275 185 P C 0.880 178.098 177.300 -0.137 0.000 1.228 185 P CA 0.744 63.773 63.100 -0.119 0.000 0.786 185 P CB 0.111 31.771 31.700 -0.067 0.000 0.927 186 G N 1.124 109.853 108.800 -0.118 0.000 2.196 186 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.268 186 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.268 186 G C 0.061 174.880 174.900 -0.135 0.000 0.975 186 G CA -0.027 45.017 45.100 -0.093 0.000 0.648 186 G HN 0.650 nan 8.290 nan 0.000 0.538 187 C N 1.014 120.153 119.300 -0.269 0.000 2.349 187 C HA 0.609 5.068 4.460 -0.003 0.000 0.348 187 C C 2.169 176.918 174.990 -0.401 0.000 1.223 187 C CA 0.325 59.036 59.018 -0.512 0.000 1.746 187 C CB -0.216 26.903 27.740 -1.034 0.000 2.360 187 C HN 1.714 nan 8.230 nan 0.000 0.533 188 G N 3.979 112.731 108.800 -0.081 0.000 4.674 188 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.322 188 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.322 188 G C 0.571 175.485 174.900 0.022 0.000 1.649 188 G CA 1.401 46.573 45.100 0.119 0.000 1.604 188 G HN 0.866 nan 8.290 nan 0.000 0.855 189 N N -2.592 116.095 118.700 -0.022 0.000 6.221 189 N HA 0.008 4.746 4.740 -0.003 0.000 0.384 189 N C 1.137 176.643 175.510 -0.007 0.000 0.931 189 N CA 1.285 54.314 53.050 -0.036 0.000 1.118 189 N CB -1.124 37.342 38.487 -0.035 0.000 0.990 189 N HN 1.562 nan 8.380 nan 0.000 0.307 190 A N 0.142 122.954 122.820 -0.014 0.000 1.943 190 A HA 0.251 4.569 4.320 -0.003 0.000 0.213 190 A C -1.789 175.794 177.584 -0.001 0.000 1.181 190 A CA 1.462 53.494 52.037 -0.009 0.000 0.653 190 A CB -0.655 18.338 19.000 -0.011 0.000 0.833 190 A HN 0.541 nan 8.150 nan 0.000 0.451 191 P HA 0.696 nan 4.420 nan 0.000 0.287 191 P C -0.519 176.786 177.300 0.008 0.000 1.292 191 P CA -0.644 62.457 63.100 0.002 0.000 0.879 191 P CB 2.072 33.772 31.700 -0.000 0.000 1.214 192 R N 0.000 120.504 120.500 0.007 0.000 2.786 192 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 192 R CA 0.000 56.105 56.100 0.009 0.000 0.921 192 R CB 0.000 30.309 30.300 0.016 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535