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 3mv7_1_D DATA FIRST_RESID 0 DATA SEQUENCE KXXQVTQSPE ALRLQEGESS SLNcSYTVSG LRGXXXXXXL FWYRQDPGKG DATA SEQUENCE PEFLFTLYSA GEXXXXEKEK EXXXXXXXRL KATLTKESFL HITAPKPEDS DATA SEQUENCE ATYLcAVQDL GTSGSRLTFG EGTQLTVNPN IQNPDPAVYQ LRDSKSSDKS DATA SEQUENCE VcLFTDFDSQ TNVSQSKDSD VYITDKCVLD MRSMDFKSNS AVAWSNKSDF DATA SEQUENCE AcANAFNNSI IPEDTFFPS 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.522 176.600 -0.130 0.000 0.988 0 K CA 0.000 56.330 56.287 0.071 0.000 0.838 0 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 V N 2.427 122.365 119.914 0.040 0.000 2.525 4 V HA 0.588 4.708 4.120 0.000 0.000 0.299 4 V C -0.634 175.482 176.094 0.038 0.000 1.034 4 V CA -0.042 62.282 62.300 0.040 0.000 0.863 4 V CB 1.440 33.266 31.823 0.006 0.000 0.999 4 V HN 0.356 nan 8.190 nan 0.000 0.423 5 T N 1.807 116.384 114.554 0.039 0.000 2.809 5 T HA 0.673 5.023 4.350 0.000 0.000 0.284 5 T C -0.717 174.018 174.700 0.058 0.000 0.992 5 T CA -0.690 61.437 62.100 0.045 0.000 0.957 5 T CB 1.633 70.524 68.868 0.038 0.000 0.942 5 T HN 0.573 nan 8.240 nan 0.000 0.439 6 Q N 1.837 121.682 119.800 0.076 0.000 2.235 6 Q HA 0.683 5.023 4.340 0.000 0.000 0.256 6 Q C -0.515 175.557 176.000 0.120 0.000 0.951 6 Q CA -0.872 55.000 55.803 0.114 0.000 0.890 6 Q CB 1.952 30.776 28.738 0.144 0.000 1.279 6 Q HN 0.974 nan 8.270 nan 0.000 0.444 7 S N 1.107 116.893 115.700 0.144 0.000 2.541 7 S HA 0.691 5.161 4.470 0.000 0.000 0.271 7 S C -2.879 171.806 174.600 0.142 0.000 1.133 7 S CA -1.412 56.864 58.200 0.126 0.000 0.876 7 S CB 2.009 65.272 63.200 0.104 0.000 1.105 7 S HN 0.317 nan 8.310 nan 0.000 0.470 8 P HA 0.298 nan 4.420 nan 0.000 0.276 8 P C 0.470 177.832 177.300 0.103 0.000 1.252 8 P CA -0.447 62.710 63.100 0.094 0.000 0.802 8 P CB 0.676 32.421 31.700 0.076 0.000 1.035 9 E N 0.482 120.734 120.200 0.087 0.000 2.208 9 E HA 0.089 4.439 4.350 0.000 0.000 0.193 9 E C 0.177 176.829 176.600 0.087 0.000 0.988 9 E CA 0.179 56.632 56.400 0.088 0.000 0.828 9 E CB -0.004 29.738 29.700 0.069 0.000 0.763 9 E HN 0.416 nan 8.360 nan 0.000 0.478 10 A N 1.304 124.170 122.820 0.077 0.000 2.374 10 A HA 0.610 4.930 4.320 0.000 0.000 0.305 10 A C -1.248 176.376 177.584 0.068 0.000 1.053 10 A CA -0.710 51.370 52.037 0.072 0.000 0.726 10 A CB 1.527 20.561 19.000 0.057 0.000 1.229 10 A HN 0.246 nan 8.150 nan 0.000 0.431 11 L N 2.787 124.053 121.223 0.071 0.000 2.381 11 L HA 0.603 4.943 4.340 0.000 0.000 0.274 11 L C -0.827 176.071 176.870 0.047 0.000 0.988 11 L CA -0.748 54.126 54.840 0.057 0.000 0.824 11 L CB 1.613 43.708 42.059 0.061 0.000 1.263 11 L HN 0.716 nan 8.230 nan 0.000 0.410 12 R N 4.977 125.498 120.500 0.034 0.000 2.352 12 R HA 0.501 4.841 4.340 0.000 0.000 0.304 12 R C -1.327 174.983 176.300 0.017 0.000 1.104 12 R CA -0.790 55.327 56.100 0.029 0.000 0.991 12 R CB 1.414 31.732 30.300 0.030 0.000 1.140 12 R HN 0.333 nan 8.270 nan 0.000 0.540 13 L N 1.725 122.955 121.223 0.011 0.000 2.334 13 L HA 0.424 4.764 4.340 0.000 0.000 0.273 13 L C 0.250 177.119 176.870 -0.002 0.000 1.013 13 L CA -0.903 53.935 54.840 -0.003 0.000 0.816 13 L CB 1.663 43.711 42.059 -0.018 0.000 1.278 13 L HN 0.371 nan 8.230 nan 0.000 0.431 14 Q N 1.490 121.286 119.800 -0.007 0.000 2.293 14 Q HA 0.160 4.500 4.340 0.000 0.000 0.251 14 Q C -0.312 175.679 176.000 -0.016 0.000 0.930 14 Q CA -0.008 55.790 55.803 -0.009 0.000 0.893 14 Q CB 0.660 29.394 28.738 -0.008 0.000 1.215 14 Q HN 0.515 nan 8.270 nan 0.000 0.425 15 E N 2.129 122.319 120.200 -0.017 0.000 2.765 15 E HA 0.038 4.388 4.350 0.000 0.000 0.256 15 E C 0.390 176.976 176.600 -0.023 0.000 0.935 15 E CA 1.232 57.618 56.400 -0.022 0.000 0.954 15 E CB -0.290 29.394 29.700 -0.026 0.000 0.908 15 E HN 0.856 nan 8.360 nan 0.000 0.500 16 G N 3.788 112.572 108.800 -0.026 0.000 2.241 16 G HA2 -0.342 3.618 3.960 0.000 0.000 0.244 16 G HA3 -0.342 3.618 3.960 0.000 0.000 0.244 16 G C 0.154 175.039 174.900 -0.025 0.000 0.998 16 G CA 0.283 45.369 45.100 -0.023 0.000 0.621 16 G HN 0.641 nan 8.290 nan 0.000 0.519 17 E N 1.758 121.940 120.200 -0.030 0.000 1.996 17 E HA 0.516 4.866 4.350 0.000 0.000 0.280 17 E C 0.298 176.862 176.600 -0.060 0.000 1.092 17 E CA -0.142 56.238 56.400 -0.033 0.000 0.862 17 E CB 0.150 29.834 29.700 -0.026 0.000 1.066 17 E HN 0.240 nan 8.360 nan 0.000 0.396 18 S N 2.501 118.166 115.700 -0.057 0.000 2.579 18 S HA 0.212 4.682 4.470 0.000 0.000 0.275 18 S C -0.209 174.287 174.600 -0.173 0.000 1.345 18 S CA -0.252 57.872 58.200 -0.126 0.000 1.031 18 S CB 1.328 64.534 63.200 0.009 0.000 0.892 18 S HN 0.523 nan 8.310 nan 0.000 0.529 19 S N 0.480 115.942 115.700 -0.398 0.000 2.565 19 S HA 0.623 5.093 4.470 0.000 0.000 0.269 19 S C -1.436 172.895 174.600 -0.448 0.000 1.153 19 S CA -0.768 57.263 58.200 -0.282 0.000 0.835 19 S CB 1.260 64.362 63.200 -0.163 0.000 1.122 19 S HN 0.850 nan 8.310 nan 0.000 0.462 20 S N 2.449 118.065 115.700 -0.141 0.000 2.502 20 S HA 0.766 5.236 4.470 0.000 0.000 0.304 20 S C -1.315 173.300 174.600 0.025 0.000 1.097 20 S CA -0.748 57.428 58.200 -0.040 0.000 1.045 20 S CB 0.944 64.234 63.200 0.149 0.000 1.019 20 S HN 0.469 nan 8.310 nan 0.000 0.481 21 L N 3.634 124.853 121.223 -0.006 0.000 2.292 21 L HA 0.488 4.828 4.340 0.000 0.000 0.284 21 L C 0.593 177.623 176.870 0.266 0.000 1.065 21 L CA -0.166 54.727 54.840 0.088 0.000 0.806 21 L CB 0.738 42.792 42.059 -0.007 0.000 1.175 21 L HN 0.814 nan 8.230 nan 0.000 0.431 22 N N 2.244 121.130 118.700 0.311 0.000 2.443 22 N HA 0.302 5.042 4.740 0.000 0.000 0.295 22 N C -1.521 174.154 175.510 0.276 0.000 1.076 22 N CA -0.319 52.916 53.050 0.309 0.000 0.919 22 N CB 1.744 40.398 38.487 0.278 0.000 1.176 22 N HN 0.646 nan 8.380 nan 0.000 0.487 23 c N 2.789 121.493 118.600 0.172 0.000 2.383 23 c HA 0.555 5.125 4.570 0.000 0.000 0.330 23 c C -0.343 173.764 174.090 0.028 0.000 1.168 23 c CA -0.357 56.019 56.329 0.078 0.000 1.374 23 c CB -0.408 42.067 42.510 -0.058 0.000 2.014 23 c HN 0.690 nan 8.230 nan 0.000 0.439 24 S N 4.283 120.002 115.700 0.032 0.000 2.541 24 S HA 0.797 5.267 4.470 0.000 0.000 0.283 24 S C -1.063 173.577 174.600 0.068 0.000 1.196 24 S CA -0.296 57.903 58.200 -0.003 0.000 1.062 24 S CB 1.006 64.187 63.200 -0.032 0.000 1.009 24 S HN 0.836 nan 8.310 nan 0.000 0.502 25 Y N -1.004 119.259 120.300 -0.062 0.000 2.534 25 Y HA 0.790 5.340 4.550 -0.000 0.000 0.345 25 Y C -0.786 175.094 175.900 -0.034 0.000 1.031 25 Y CA -0.888 57.179 58.100 -0.054 0.000 1.022 25 Y CB 1.125 39.541 38.460 -0.073 0.000 1.292 25 Y HN 0.386 nan 8.280 nan 0.000 0.459 26 T N 3.655 118.249 114.554 0.065 0.000 2.928 26 T HA 0.650 5.000 4.350 0.000 0.000 0.296 26 T C -1.142 173.619 174.700 0.101 0.000 1.000 26 T CA -0.574 61.536 62.100 0.016 0.000 0.989 26 T CB 1.126 69.978 68.868 -0.027 0.000 1.005 26 T HN 1.042 nan 8.240 nan 0.000 0.442 27 V N 0.592 120.578 119.914 0.121 0.000 3.188 27 V HA 0.654 4.774 4.120 0.000 0.000 0.305 27 V C 0.987 177.125 176.094 0.075 0.000 1.232 27 V CA -0.844 61.520 62.300 0.106 0.000 1.043 27 V CB 1.483 33.389 31.823 0.139 0.000 1.068 27 V HN 0.649 nan 8.190 nan 0.000 0.439 28 S N 0.970 116.702 115.700 0.055 0.000 2.353 28 S HA 0.256 4.726 4.470 0.000 0.000 0.222 28 S C 0.823 175.456 174.600 0.054 0.000 1.035 28 S CA 1.682 59.907 58.200 0.043 0.000 1.025 28 S CB -0.290 62.930 63.200 0.033 0.000 0.902 28 S HN 1.634 nan 8.310 nan 0.000 0.440 29 G N -0.063 108.775 108.800 0.063 0.000 2.766 29 G HA2 0.516 4.476 3.960 0.000 0.000 0.297 29 G HA3 0.516 4.476 3.960 0.000 0.000 0.297 29 G C -1.424 173.521 174.900 0.075 0.000 1.431 29 G CA -0.711 44.431 45.100 0.071 0.000 1.042 29 G HN 0.263 nan 8.290 nan 0.000 0.542 30 L N 2.935 124.210 121.223 0.088 0.000 2.433 30 L HA 0.276 4.616 4.340 0.000 0.000 0.275 30 L C 1.757 178.660 176.870 0.054 0.000 1.128 30 L CA -0.351 54.516 54.840 0.046 0.000 0.875 30 L CB 1.005 43.078 42.059 0.023 0.000 1.171 30 L HN 0.841 nan 8.230 nan 0.000 0.463 31 R N 3.329 123.867 120.500 0.063 0.000 2.090 31 R HA 0.165 4.505 4.340 0.000 0.000 0.219 31 R C 0.535 176.953 176.300 0.197 0.000 1.100 31 R CA 0.887 57.054 56.100 0.112 0.000 0.991 31 R CB 0.380 30.745 30.300 0.110 0.000 0.893 31 R HN 0.818 nan 8.270 nan 0.000 0.443 40 F N 2.437 122.221 119.950 -0.276 0.000 2.551 40 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 40 F C -1.023 174.633 175.800 -0.239 0.000 1.089 40 F CA -0.178 57.743 58.000 -0.131 0.000 0.915 40 F CB 1.898 40.938 39.000 0.068 0.000 1.186 40 F HN 0.322 nan 8.300 nan 0.000 0.456 41 W N 2.463 123.818 121.300 0.092 0.000 2.632 41 W HA 0.616 5.276 4.660 0.000 0.000 0.328 41 W C -1.407 175.066 176.519 -0.077 0.000 1.044 41 W CA -0.671 56.750 57.345 0.126 0.000 1.225 41 W CB 1.349 30.909 29.460 0.167 0.000 1.396 41 W HN 0.289 nan 8.180 nan 0.000 0.499 42 Y N 1.529 122.062 120.300 0.389 0.000 2.499 42 Y HA 0.515 5.065 4.550 -0.000 0.000 0.347 42 Y C 0.054 176.087 175.900 0.221 0.000 0.987 42 Y CA -1.553 56.703 58.100 0.259 0.000 1.044 42 Y CB 2.080 40.717 38.460 0.294 0.000 1.245 42 Y HN 0.242 nan 8.280 nan 0.000 0.461 43 R N 2.272 122.903 120.500 0.218 0.000 2.460 43 R HA 0.436 4.776 4.340 0.000 0.000 0.303 43 R C -1.317 174.971 176.300 -0.019 0.000 0.968 43 R CA -0.629 55.450 56.100 -0.036 0.000 0.889 43 R CB 1.346 31.585 30.300 -0.101 0.000 1.123 43 R HN 0.858 nan 8.270 nan 0.000 0.455 44 Q N 3.414 123.142 119.800 -0.121 0.000 2.309 44 Q HA 0.232 4.572 4.340 0.000 0.000 0.270 44 Q C -1.456 174.479 176.000 -0.109 0.000 1.023 44 Q CA -0.824 54.933 55.803 -0.076 0.000 0.758 44 Q CB 1.663 30.363 28.738 -0.062 0.000 1.247 44 Q HN 0.570 nan 8.270 nan 0.000 0.455 45 D N 4.747 125.104 120.400 -0.073 0.000 2.253 45 D HA 0.314 4.955 4.640 0.000 0.000 0.249 45 D C -2.376 173.898 176.300 -0.043 0.000 1.049 45 D CA -1.574 52.389 54.000 -0.061 0.000 0.929 45 D CB 1.249 42.024 40.800 -0.041 0.000 1.176 45 D HN 0.372 nan 8.370 nan 0.000 0.437 46 P HA 0.100 nan 4.420 nan 0.000 0.260 46 P C 0.796 178.083 177.300 -0.022 0.000 1.185 46 P CA 0.630 63.715 63.100 -0.024 0.000 0.763 46 P CB 0.345 32.038 31.700 -0.012 0.000 0.776 47 G N 1.904 110.689 108.800 -0.026 0.000 2.159 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 47 G C 0.105 174.991 174.900 -0.025 0.000 0.977 47 G CA -0.055 45.031 45.100 -0.023 0.000 0.652 47 G HN 0.542 nan 8.290 nan 0.000 0.531 48 K N -0.129 120.253 120.400 -0.028 0.000 2.306 48 K HA 0.641 4.961 4.320 0.000 0.000 0.236 48 K C 0.665 177.246 176.600 -0.033 0.000 1.013 48 K CA -0.435 55.838 56.287 -0.024 0.000 0.857 48 K CB 1.659 34.151 32.500 -0.014 0.000 1.214 48 K HN 0.258 nan 8.250 nan 0.000 0.449 49 G N 1.305 110.091 108.800 -0.023 0.000 2.507 49 G HA2 0.316 4.276 3.960 0.000 0.000 0.271 49 G HA3 0.316 4.276 3.960 0.000 0.000 0.271 49 G C -2.504 172.393 174.900 -0.005 0.000 1.189 49 G CA -1.080 44.000 45.100 -0.032 0.000 0.859 49 G HN 0.198 nan 8.290 nan 0.000 0.542 50 P HA 0.096 nan 4.420 nan 0.000 0.265 50 P C -0.430 177.027 177.300 0.262 0.000 1.193 50 P CA 0.279 63.424 63.100 0.076 0.000 0.765 50 P CB 0.776 32.416 31.700 -0.101 0.000 0.823 51 E N 3.284 123.668 120.200 0.308 0.000 2.145 51 E HA 0.246 4.596 4.350 0.000 0.000 0.270 51 E C -0.918 175.836 176.600 0.256 0.000 0.906 51 E CA -0.977 55.579 56.400 0.259 0.000 0.761 51 E CB 0.444 30.210 29.700 0.112 0.000 1.116 51 E HN 0.262 nan 8.360 nan 0.000 0.408 52 F N 5.239 125.224 119.950 0.057 0.000 2.623 52 F HA -0.025 4.503 4.527 0.000 0.000 0.383 52 F C 0.091 175.732 175.800 -0.265 0.000 1.077 52 F CA 0.577 58.416 58.000 -0.269 0.000 1.268 52 F CB 0.468 39.377 39.000 -0.152 0.000 1.053 52 F HN 0.568 nan 8.300 nan 0.000 0.571 53 L N 4.478 124.958 121.223 -1.238 0.000 2.541 53 L HA 0.322 4.662 4.340 0.000 0.000 0.187 53 L C -0.773 174.984 176.870 -1.855 0.000 1.098 53 L CA -0.122 53.926 54.840 -1.319 0.000 0.846 53 L CB 0.009 41.517 42.059 -0.918 0.000 1.151 53 L HN 0.404 nan 8.230 nan 0.000 0.492 54 F N -1.318 117.960 119.950 -1.121 0.000 2.654 54 F HA 0.498 5.025 4.527 -0.000 0.000 0.308 54 F C -0.182 175.360 175.800 -0.430 0.000 1.108 54 F CA -0.898 56.741 58.000 -0.602 0.000 0.957 54 F CB 1.871 40.736 39.000 -0.225 0.000 1.309 54 F HN -0.385 nan 8.300 nan 0.000 0.446 55 T N 3.534 118.069 114.554 -0.033 0.000 2.861 55 T HA 0.781 5.131 4.350 0.000 0.000 0.287 55 T C -1.729 172.611 174.700 -0.599 0.000 1.003 55 T CA -0.522 61.281 62.100 -0.495 0.000 0.977 55 T CB 0.631 69.052 68.868 -0.745 0.000 0.996 55 T HN 0.405 nan 8.240 nan 0.000 0.448 56 L N 5.038 125.853 121.223 -0.680 0.000 2.354 56 L HA 0.506 4.846 4.340 0.000 0.000 0.269 56 L C -0.432 176.052 176.870 -0.644 0.000 1.005 56 L CA -0.584 53.931 54.840 -0.542 0.000 0.819 56 L CB 1.734 43.656 42.059 -0.228 0.000 1.311 56 L HN 0.881 nan 8.230 nan 0.000 0.423 57 Y N -0.537 119.706 120.300 -0.096 0.000 2.638 57 Y HA 0.128 4.678 4.550 0.000 0.000 0.275 57 Y C 0.971 176.845 175.900 -0.044 0.000 1.122 57 Y CA -0.250 57.802 58.100 -0.080 0.000 1.266 57 Y CB 0.856 39.283 38.460 -0.056 0.000 1.317 57 Y HN 0.596 nan 8.280 nan 0.000 0.501 58 S N 0.316 116.085 115.700 0.115 0.000 2.548 58 S HA 0.760 5.230 4.470 0.000 0.000 0.286 58 S C -0.426 174.212 174.600 0.062 0.000 1.098 58 S CA -1.019 57.233 58.200 0.085 0.000 0.930 58 S CB 1.841 65.092 63.200 0.084 0.000 1.070 58 S HN 0.285 nan 8.310 nan 0.000 0.480 59 A N 0.950 123.812 122.820 0.069 0.000 2.580 59 A HA 0.467 4.787 4.320 0.000 0.000 0.244 59 A C 1.586 179.202 177.584 0.053 0.000 1.045 59 A CA 0.641 52.719 52.037 0.069 0.000 0.761 59 A CB -1.383 17.659 19.000 0.070 0.000 0.962 59 A HN 2.528 nan 8.150 nan 0.000 0.512 60 G N 1.300 110.131 108.800 0.052 0.000 2.234 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 60 G C 0.375 175.288 174.900 0.023 0.000 0.997 60 G CA 0.613 45.735 45.100 0.037 0.000 0.623 60 G HN 1.115 nan 8.290 nan 0.000 0.514 67 K N 1.305 121.533 120.400 -0.287 0.000 2.427 67 K HA 0.475 4.795 4.320 0.000 0.000 0.252 67 K C -1.303 174.979 176.600 -0.530 0.000 0.931 67 K CA -0.799 55.287 56.287 -0.335 0.000 0.793 67 K CB 2.778 35.090 32.500 -0.313 0.000 1.211 67 K HN 0.608 nan 8.250 nan 0.000 0.426 68 E N 2.557 122.615 120.200 -0.237 0.000 2.272 68 E HA 0.354 4.704 4.350 0.000 0.000 0.269 68 E C -1.782 174.875 176.600 0.096 0.000 0.877 68 E CA -0.788 55.534 56.400 -0.130 0.000 0.755 68 E CB 1.889 31.537 29.700 -0.086 0.000 1.192 68 E HN 0.451 nan 8.360 nan 0.000 0.422 69 K N 3.900 124.421 120.400 0.201 0.000 2.619 69 K HA 0.256 4.576 4.320 0.000 0.000 0.251 69 K C -1.247 175.425 176.600 0.120 0.000 0.987 69 K CA -0.331 56.067 56.287 0.185 0.000 0.844 69 K CB 1.150 33.787 32.500 0.228 0.000 1.237 69 K HN 0.713 nan 8.250 nan 0.000 0.447 79 L N 1.671 122.906 121.223 0.020 0.000 2.317 79 L HA 0.547 4.887 4.340 0.000 0.000 0.281 79 L C -0.414 176.425 176.870 -0.051 0.000 1.024 79 L CA -0.607 54.233 54.840 0.001 0.000 0.810 79 L CB 1.823 43.963 42.059 0.136 0.000 1.240 79 L HN -0.104 nan 8.230 nan 0.000 0.427 80 K N 2.577 122.873 120.400 -0.174 0.000 2.541 80 K HA 0.702 5.022 4.320 0.000 0.000 0.250 80 K C -1.334 175.030 176.600 -0.394 0.000 0.950 80 K CA -0.438 55.669 56.287 -0.300 0.000 0.805 80 K CB 2.091 34.492 32.500 -0.164 0.000 1.166 80 K HN 0.708 nan 8.250 nan 0.000 0.430 81 A N 2.478 124.911 122.820 -0.645 0.000 2.305 81 A HA 0.634 4.954 4.320 0.000 0.000 0.322 81 A C -0.288 177.148 177.584 -0.245 0.000 1.187 81 A CA -0.444 51.299 52.037 -0.489 0.000 0.825 81 A CB 0.987 19.616 19.000 -0.618 0.000 1.164 81 A HN 0.771 nan 8.150 nan 0.000 0.498 82 T N -0.278 114.250 114.554 -0.044 0.000 2.887 82 T HA 0.759 5.109 4.350 0.000 0.000 0.292 82 T C -0.802 173.965 174.700 0.112 0.000 1.087 82 T CA -0.805 61.321 62.100 0.043 0.000 1.009 82 T CB 1.415 70.355 68.868 0.121 0.000 1.203 82 T HN 0.697 nan 8.240 nan 0.000 0.518 83 L N 1.804 123.086 121.223 0.098 0.000 2.464 83 L HA 0.565 4.905 4.340 0.000 0.000 0.266 83 L C 0.385 177.323 176.870 0.113 0.000 0.965 83 L CA -0.418 54.474 54.840 0.086 0.000 0.833 83 L CB 2.367 44.447 42.059 0.036 0.000 1.296 83 L HN 1.253 nan 8.230 nan 0.000 0.405 84 T N -0.488 114.142 114.554 0.126 0.000 1.944 84 T HA 0.236 4.586 4.350 0.000 0.000 0.177 84 T C 1.229 176.015 174.700 0.144 0.000 0.694 84 T CA -0.101 62.073 62.100 0.122 0.000 1.337 84 T CB 0.118 69.059 68.868 0.122 0.000 3.196 84 T HN 0.425 nan 8.240 nan 0.000 0.405 85 K N 2.428 122.708 120.400 -0.199 0.000 2.893 85 K HA -0.230 4.090 4.320 0.000 0.000 0.195 85 K C 0.790 177.091 176.600 -0.498 0.000 0.965 85 K CA 2.363 58.391 56.287 -0.431 0.000 0.818 85 K CB -0.724 31.649 32.500 -0.211 0.000 1.316 85 K HN 0.949 nan 8.250 nan 0.000 0.535 86 E N -1.551 118.550 120.200 -0.165 0.000 2.423 86 E HA 0.371 4.721 4.350 0.000 0.000 0.280 86 E C -1.376 175.146 176.600 -0.129 0.000 1.030 86 E CA -0.786 55.545 56.400 -0.115 0.000 0.812 86 E CB 1.623 31.122 29.700 -0.335 0.000 1.313 86 E HN -0.096 nan 8.360 nan 0.000 0.456 87 S N 0.588 116.189 115.700 -0.165 0.000 2.513 87 S HA 0.732 5.202 4.470 0.000 0.000 0.299 87 S C -1.594 172.897 174.600 -0.182 0.000 1.087 87 S CA -0.638 57.519 58.200 -0.072 0.000 1.012 87 S CB 0.426 63.767 63.200 0.236 0.000 1.044 87 S HN 0.366 nan 8.310 nan 0.000 0.485 88 F N 3.084 123.189 119.950 0.260 0.000 2.482 88 F HA 0.568 5.095 4.527 0.000 0.000 0.331 88 F C -0.345 175.360 175.800 -0.157 0.000 1.115 88 F CA -0.939 57.129 58.000 0.112 0.000 0.955 88 F CB 1.590 40.618 39.000 0.047 0.000 1.136 88 F HN 0.388 nan 8.300 nan 0.000 0.452 89 L N 4.079 125.109 121.223 -0.321 0.000 2.264 89 L HA 0.398 4.738 4.340 0.000 0.000 0.287 89 L C -0.871 175.807 176.870 -0.319 0.000 1.039 89 L CA -0.333 54.094 54.840 -0.688 0.000 0.829 89 L CB 0.161 41.364 42.059 -1.427 0.000 1.211 89 L HN 0.640 nan 8.230 nan 0.000 0.427 90 H N 5.041 123.948 119.070 -0.271 0.000 2.552 90 H HA 0.516 5.072 4.556 0.000 0.000 0.311 90 H C -0.705 174.498 175.328 -0.208 0.000 1.071 90 H CA -0.449 55.481 56.048 -0.197 0.000 1.307 90 H CB 0.700 30.372 29.762 -0.150 0.000 1.416 90 H HN 0.597 nan 8.280 nan 0.000 0.464 91 I N 5.476 125.703 120.570 -0.571 0.000 2.315 91 I HA 0.166 4.336 4.170 0.000 0.000 0.291 91 I C -0.030 175.854 176.117 -0.389 0.000 1.006 91 I CA -0.501 60.566 61.300 -0.387 0.000 1.265 91 I CB 1.486 39.271 38.000 -0.358 0.000 1.387 91 I HN 0.592 nan 8.210 nan 0.000 0.475 92 T N 5.118 119.597 114.554 -0.124 0.000 2.767 92 T HA 0.416 4.766 4.350 0.000 0.000 0.288 92 T C 0.575 175.250 174.700 -0.041 0.000 0.963 92 T CA -0.207 61.880 62.100 -0.022 0.000 1.019 92 T CB 1.374 70.286 68.868 0.073 0.000 0.923 92 T HN 0.825 nan 8.240 nan 0.000 0.468 93 A N 4.561 127.359 122.820 -0.036 0.000 2.312 93 A HA -0.089 4.231 4.320 0.000 0.000 0.286 93 A C -1.857 175.704 177.584 -0.038 0.000 1.425 93 A CA -0.513 51.505 52.037 -0.031 0.000 0.748 93 A CB -1.631 17.360 19.000 -0.015 0.000 1.126 93 A HN 0.539 nan 8.150 nan 0.000 0.368 94 P HA 0.298 nan 4.420 nan 0.000 0.270 94 P C -0.031 177.254 177.300 -0.025 0.000 1.223 94 P CA 0.361 63.434 63.100 -0.045 0.000 0.785 94 P CB 0.645 32.309 31.700 -0.060 0.000 0.923 95 K N 1.810 122.202 120.400 -0.012 0.000 2.340 95 K HA 0.360 4.680 4.320 0.000 0.000 0.244 95 K C -1.983 174.617 176.600 0.000 0.000 0.973 95 K CA -2.061 54.221 56.287 -0.009 0.000 0.828 95 K CB 0.903 33.399 32.500 -0.007 0.000 1.226 95 K HN 0.036 nan 8.250 nan 0.000 0.437 96 P HA -0.273 nan 4.420 nan 0.000 0.218 96 P C 0.544 177.851 177.300 0.012 0.000 1.152 96 P CA 1.533 64.632 63.100 -0.002 0.000 0.857 96 P CB 0.178 31.867 31.700 -0.018 0.000 0.787 97 E N -1.303 118.904 120.200 0.012 0.000 2.511 97 E HA -0.090 4.260 4.350 0.000 0.000 0.196 97 E C 0.645 177.270 176.600 0.041 0.000 1.066 97 E CA 0.706 57.118 56.400 0.019 0.000 0.871 97 E CB -0.766 28.942 29.700 0.012 0.000 0.863 97 E HN 0.342 nan 8.360 nan 0.000 0.520 98 D N 1.256 121.691 120.400 0.059 0.000 2.347 98 D HA 0.016 4.656 4.640 0.000 0.000 0.213 98 D C 0.015 176.417 176.300 0.170 0.000 0.985 98 D CA 0.232 54.304 54.000 0.120 0.000 0.879 98 D CB 0.157 41.010 40.800 0.088 0.000 0.919 98 D HN -0.049 nan 8.370 nan 0.000 0.526 99 S N 0.674 116.432 115.700 0.097 0.000 2.525 99 S HA 0.433 4.903 4.470 0.000 0.000 0.285 99 S C 0.387 175.014 174.600 0.045 0.000 1.283 99 S CA -0.109 58.144 58.200 0.088 0.000 1.072 99 S CB 0.958 64.187 63.200 0.048 0.000 0.867 99 S HN 0.375 nan 8.310 nan 0.000 0.492 100 A N 3.219 126.055 122.820 0.026 0.000 2.361 100 A HA 0.604 4.924 4.320 0.000 0.000 0.297 100 A C -0.740 176.751 177.584 -0.156 0.000 1.036 100 A CA -1.009 50.950 52.037 -0.130 0.000 0.589 100 A CB 0.306 19.122 19.000 -0.308 0.000 1.418 100 A HN 0.523 nan 8.150 nan 0.000 0.539 101 T N 1.168 115.594 114.554 -0.214 0.000 2.799 101 T HA 0.586 4.936 4.350 0.000 0.000 0.286 101 T C -1.277 173.257 174.700 -0.277 0.000 0.973 101 T CA 0.454 62.484 62.100 -0.115 0.000 1.035 101 T CB 0.120 68.969 68.868 -0.032 0.000 0.932 101 T HN 0.344 nan 8.240 nan 0.000 0.469 102 Y N 2.679 123.086 120.300 0.179 0.000 2.342 102 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 102 Y C 0.119 176.245 175.900 0.377 0.000 0.965 102 Y CA -0.967 57.308 58.100 0.292 0.000 1.159 102 Y CB 0.749 39.378 38.460 0.282 0.000 1.157 102 Y HN 0.394 nan 8.280 nan 0.000 0.486 103 L N 3.887 125.411 121.223 0.502 0.000 2.307 103 L HA 0.475 4.815 4.340 0.000 0.000 0.284 103 L C -0.422 176.616 176.870 0.279 0.000 1.023 103 L CA -0.649 54.429 54.840 0.396 0.000 0.810 103 L CB 1.330 43.623 42.059 0.389 0.000 1.231 103 L HN 0.661 nan 8.230 nan 0.000 0.423 104 c N 3.554 122.112 118.600 -0.071 0.000 2.358 104 c HA 0.932 5.502 4.570 0.000 0.000 0.342 104 c C 0.115 174.031 174.090 -0.290 0.000 1.234 104 c CA -0.240 55.757 56.329 -0.554 0.000 1.969 104 c CB 0.638 42.664 42.510 -0.806 0.000 2.346 104 c HN 0.930 nan 8.230 nan 0.000 0.525 105 A N 4.156 126.748 122.820 -0.381 0.000 2.566 105 A HA 0.740 5.060 4.320 0.000 0.000 0.297 105 A C -0.929 176.492 177.584 -0.271 0.000 1.059 105 A CA -0.133 51.602 52.037 -0.502 0.000 0.691 105 A CB 1.116 19.405 19.000 -1.185 0.000 1.282 105 A HN 1.924 nan 8.150 nan 0.000 0.401 106 V N -0.591 119.175 119.914 -0.248 0.000 2.914 106 V HA 0.825 4.945 4.120 0.000 0.000 0.314 106 V C -0.663 175.378 176.094 -0.089 0.000 1.084 106 V CA -0.759 61.468 62.300 -0.122 0.000 0.963 106 V CB 1.523 33.236 31.823 -0.183 0.000 1.025 106 V HN 0.940 nan 8.190 nan 0.000 0.432 107 Q N 1.442 121.254 119.800 0.021 0.000 2.266 107 Q HA 0.543 4.883 4.340 0.000 0.000 0.261 107 Q C -1.377 174.641 176.000 0.029 0.000 0.985 107 Q CA -0.602 55.215 55.803 0.025 0.000 0.873 107 Q CB 2.236 31.041 28.738 0.112 0.000 1.306 107 Q HN 0.883 nan 8.270 nan 0.000 0.447 108 D N 1.361 121.774 120.400 0.023 0.000 2.362 108 D HA 0.227 4.867 4.640 0.000 0.000 0.247 108 D C 0.181 176.501 176.300 0.034 0.000 1.050 108 D CA -0.350 53.668 54.000 0.030 0.000 0.839 108 D CB 1.707 42.521 40.800 0.023 0.000 1.283 108 D HN 0.515 nan 8.370 nan 0.000 0.477 109 L N 2.148 123.394 121.223 0.039 0.000 2.395 109 L HA 0.127 4.467 4.340 0.000 0.000 0.218 109 L C 2.130 179.016 176.870 0.026 0.000 1.130 109 L CA 0.660 55.520 54.840 0.034 0.000 0.826 109 L CB 0.201 42.282 42.059 0.036 0.000 0.941 109 L HN 0.483 nan 8.230 nan 0.000 0.451 110 G N -1.019 107.796 108.800 0.025 0.000 2.985 110 G HA2 -0.026 3.934 3.960 0.000 0.000 0.209 110 G HA3 -0.026 3.934 3.960 0.000 0.000 0.209 110 G C 0.640 175.550 174.900 0.015 0.000 1.165 110 G CA 0.520 45.632 45.100 0.020 0.000 0.776 110 G HN 0.295 nan 8.290 nan 0.000 0.541 111 T N -1.470 113.093 114.554 0.015 0.000 2.912 111 T HA 0.621 4.971 4.350 0.000 0.000 0.288 111 T C -0.074 174.632 174.700 0.009 0.000 1.030 111 T CA -0.467 61.639 62.100 0.010 0.000 1.020 111 T CB 2.029 70.900 68.868 0.006 0.000 1.056 111 T HN -0.097 nan 8.240 nan 0.000 0.480 112 S N 1.633 117.337 115.700 0.006 0.000 2.601 112 S HA 0.722 5.192 4.470 0.000 0.000 0.271 112 S C 0.987 175.588 174.600 0.003 0.000 1.305 112 S CA 0.274 58.477 58.200 0.005 0.000 1.022 112 S CB 0.460 63.662 63.200 0.004 0.000 0.940 112 S HN 1.660 nan 8.310 nan 0.000 0.525 113 G N 1.567 110.369 108.800 0.004 0.000 2.593 113 G HA2 -0.192 3.768 3.960 0.000 0.000 0.237 113 G HA3 -0.192 3.768 3.960 0.000 0.000 0.237 113 G C 0.133 175.034 174.900 0.002 0.000 1.312 113 G CA -0.108 44.992 45.100 0.001 0.000 0.896 113 G HN 0.828 nan 8.290 nan 0.000 0.574 114 S N 0.652 116.347 115.700 -0.009 0.000 2.749 114 S HA 0.218 4.688 4.470 0.000 0.000 0.246 114 S C 0.906 175.468 174.600 -0.064 0.000 1.023 114 S CA 0.311 58.499 58.200 -0.019 0.000 1.012 114 S CB 0.183 63.376 63.200 -0.011 0.000 0.942 114 S HN 0.885 nan 8.310 nan 0.000 0.531 115 R N 1.938 122.406 120.500 -0.053 0.000 2.640 115 R HA 0.150 4.490 4.340 0.000 0.000 0.270 115 R C -0.832 175.391 176.300 -0.128 0.000 1.024 115 R CA 0.245 56.302 56.100 -0.071 0.000 1.085 115 R CB 0.078 30.355 30.300 -0.038 0.000 0.963 115 R HN 0.239 nan 8.270 nan 0.000 0.426 116 L N 2.357 123.469 121.223 -0.185 0.000 2.307 116 L HA 0.281 4.621 4.340 0.000 0.000 0.282 116 L C 0.675 177.409 176.870 -0.227 0.000 1.051 116 L CA -0.666 53.968 54.840 -0.343 0.000 0.804 116 L CB 1.774 43.435 42.059 -0.664 0.000 1.197 116 L HN 0.824 nan 8.230 nan 0.000 0.431 117 T N 1.162 115.577 114.554 -0.231 0.000 2.770 117 T HA 0.527 4.877 4.350 0.000 0.000 0.283 117 T C -0.524 174.067 174.700 -0.181 0.000 0.988 117 T CA -0.411 61.625 62.100 -0.107 0.000 0.957 117 T CB 0.241 69.091 68.868 -0.030 0.000 0.930 117 T HN 0.155 nan 8.240 nan 0.000 0.443 118 F N 2.667 122.571 119.950 -0.076 0.000 2.379 118 F HA 0.615 5.142 4.527 0.000 0.000 0.332 118 F C 1.492 177.262 175.800 -0.051 0.000 1.096 118 F CA -0.100 57.854 58.000 -0.077 0.000 1.105 118 F CB 1.088 40.033 39.000 -0.092 0.000 1.189 118 F HN 0.868 nan 8.300 nan 0.000 0.515 119 G N 0.834 109.717 108.800 0.137 0.000 2.553 119 G HA2 0.166 4.126 3.960 0.000 0.000 0.278 119 G HA3 0.166 4.126 3.960 0.000 0.000 0.278 119 G C 0.270 175.242 174.900 0.121 0.000 1.349 119 G CA -0.412 44.745 45.100 0.094 0.000 1.037 119 G HN 0.749 nan 8.290 nan 0.000 0.508 120 E N -0.496 119.758 120.200 0.090 0.000 2.479 120 E HA 0.304 4.654 4.350 0.000 0.000 0.193 120 E C 1.032 177.681 176.600 0.083 0.000 1.049 120 E CA 0.412 56.855 56.400 0.071 0.000 0.870 120 E CB 0.208 29.940 29.700 0.054 0.000 0.944 120 E HN 0.878 nan 8.360 nan 0.000 0.492 121 G N 0.944 109.818 108.800 0.125 0.000 2.705 121 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 121 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 121 G C -0.316 174.691 174.900 0.178 0.000 1.285 121 G CA -0.684 44.514 45.100 0.163 0.000 0.800 121 G HN 0.029 nan 8.290 nan 0.000 0.611 122 T N 2.796 117.500 114.554 0.249 0.000 2.756 122 T HA 0.460 4.810 4.350 0.000 0.000 0.290 122 T C 0.270 175.104 174.700 0.223 0.000 0.985 122 T CA -0.311 61.927 62.100 0.230 0.000 0.955 122 T CB 1.529 70.556 68.868 0.265 0.000 0.930 122 T HN 0.628 nan 8.240 nan 0.000 0.451 123 Q N 4.034 123.923 119.800 0.149 0.000 2.389 123 Q HA 0.251 4.591 4.340 0.000 0.000 0.244 123 Q C -1.051 175.026 176.000 0.128 0.000 1.056 123 Q CA -0.601 55.273 55.803 0.119 0.000 0.908 123 Q CB 0.419 29.202 28.738 0.074 0.000 1.273 123 Q HN 0.568 nan 8.270 nan 0.000 0.471 124 L N 4.237 125.566 121.223 0.176 0.000 2.276 124 L HA 0.459 4.799 4.340 0.000 0.000 0.286 124 L C -0.886 176.051 176.870 0.112 0.000 1.061 124 L CA 0.328 55.265 54.840 0.161 0.000 0.807 124 L CB 1.640 43.853 42.059 0.258 0.000 1.177 124 L HN 0.404 nan 8.230 nan 0.000 0.429 125 T N 4.618 119.218 114.554 0.076 0.000 2.812 125 T HA 0.526 4.876 4.350 0.000 0.000 0.282 125 T C -0.737 173.988 174.700 0.041 0.000 0.990 125 T CA -0.437 61.697 62.100 0.056 0.000 0.960 125 T CB 1.518 70.413 68.868 0.046 0.000 0.948 125 T HN 0.338 nan 8.240 nan 0.000 0.438 126 V N 3.909 123.843 119.914 0.034 0.000 2.333 126 V HA 0.327 4.447 4.120 0.000 0.000 0.274 126 V C 0.403 176.501 176.094 0.007 0.000 1.028 126 V CA -1.055 61.255 62.300 0.016 0.000 0.851 126 V CB 0.856 32.686 31.823 0.012 0.000 1.000 126 V HN 0.770 nan 8.190 nan 0.000 0.456 127 N N 7.903 126.606 118.700 0.005 0.000 2.438 127 N HA 0.174 4.914 4.740 0.000 0.000 0.267 127 N C -2.324 173.176 175.510 -0.016 0.000 1.222 127 N CA -1.324 51.727 53.050 0.000 0.000 0.930 127 N CB 0.819 39.311 38.487 0.008 0.000 1.083 127 N HN 0.359 nan 8.380 nan 0.000 0.476 128 P HA 0.039 nan 4.420 nan 0.000 0.271 128 P C -0.786 176.479 177.300 -0.058 0.000 1.216 128 P CA -0.024 63.046 63.100 -0.051 0.000 0.776 128 P CB 0.602 32.256 31.700 -0.077 0.000 0.881 129 N N 2.061 120.726 118.700 -0.058 0.000 2.492 129 N HA 0.168 4.908 4.740 0.000 0.000 0.260 129 N C -0.183 175.268 175.510 -0.098 0.000 1.215 129 N CA -0.321 52.691 53.050 -0.062 0.000 0.923 129 N CB 0.346 38.803 38.487 -0.050 0.000 1.092 129 N HN 0.326 nan 8.380 nan 0.000 0.448 130 I N 2.755 123.264 120.570 -0.101 0.000 2.382 130 I HA 0.093 4.263 4.170 0.000 0.000 0.286 130 I C 0.919 176.967 176.117 -0.115 0.000 1.002 130 I CA -0.396 60.815 61.300 -0.148 0.000 1.135 130 I CB 1.636 39.538 38.000 -0.163 0.000 1.288 130 I HN 0.559 nan 8.210 nan 0.000 0.448 131 Q N 4.645 124.365 119.800 -0.132 0.000 1.965 131 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 131 Q C 0.133 176.106 176.000 -0.044 0.000 0.981 131 Q CA 1.611 57.368 55.803 -0.076 0.000 0.834 131 Q CB -0.069 28.630 28.738 -0.065 0.000 0.900 131 Q HN 0.589 nan 8.270 nan 0.000 0.426 132 N N 1.619 120.296 118.700 -0.038 0.000 2.804 132 N HA 0.237 4.977 4.740 0.000 0.000 0.251 132 N C -2.668 172.842 175.510 0.000 0.000 1.250 132 N CA -0.910 52.141 53.050 0.003 0.000 0.820 132 N CB 1.501 40.015 38.487 0.045 0.000 1.156 132 N HN 0.044 nan 8.380 nan 0.000 0.512 133 P HA 0.081 nan 4.420 nan 0.000 0.268 133 P C -0.653 176.658 177.300 0.019 0.000 1.205 133 P CA 0.258 63.345 63.100 -0.022 0.000 0.771 133 P CB 1.043 32.736 31.700 -0.011 0.000 0.858 134 D N 2.406 122.826 120.400 0.033 0.000 2.945 134 D HA 0.192 4.832 4.640 0.000 0.000 0.340 134 D C -2.436 173.914 176.300 0.084 0.000 1.240 134 D CA -2.063 51.973 54.000 0.060 0.000 0.749 134 D CB 0.177 41.026 40.800 0.083 0.000 1.217 134 D HN 0.141 nan 8.370 nan 0.000 0.514 135 P HA 0.304 nan 4.420 nan 0.000 0.262 135 P C -0.731 176.627 177.300 0.097 0.000 1.182 135 P CA 0.030 63.214 63.100 0.139 0.000 0.761 135 P CB 1.208 33.036 31.700 0.213 0.000 0.795 136 A N 3.190 126.034 122.820 0.040 0.000 2.606 136 A HA 0.627 4.947 4.320 0.000 0.000 0.293 136 A C -1.342 175.992 177.584 -0.417 0.000 1.082 136 A CA -0.601 51.258 52.037 -0.297 0.000 0.685 136 A CB 1.620 20.384 19.000 -0.394 0.000 1.284 136 A HN 0.268 nan 8.150 nan 0.000 0.408 137 V N 1.589 121.061 119.914 -0.736 0.000 2.444 137 V HA 0.569 4.689 4.120 0.000 0.000 0.294 137 V C -1.445 174.403 176.094 -0.410 0.000 1.022 137 V CA -0.296 61.764 62.300 -0.401 0.000 0.850 137 V CB 0.885 32.555 31.823 -0.256 0.000 0.992 137 V HN 0.750 nan 8.190 nan 0.000 0.426 138 Y N 2.110 122.477 120.300 0.113 0.000 2.524 138 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 138 Y C 0.141 176.119 175.900 0.131 0.000 1.012 138 Y CA -0.869 57.284 58.100 0.089 0.000 1.068 138 Y CB 1.847 40.360 38.460 0.088 0.000 1.249 138 Y HN 0.543 nan 8.280 nan 0.000 0.468 139 Q N 1.892 121.854 119.800 0.269 0.000 2.290 139 Q HA 0.571 4.911 4.340 0.000 0.000 0.259 139 Q C -1.828 174.275 176.000 0.171 0.000 0.941 139 Q CA -0.721 55.202 55.803 0.200 0.000 0.912 139 Q CB 0.858 29.680 28.738 0.139 0.000 1.244 139 Q HN 0.624 nan 8.270 nan 0.000 0.441 140 L N 3.730 125.051 121.223 0.163 0.000 2.322 140 L HA 0.515 4.855 4.340 0.000 0.000 0.279 140 L C -0.432 176.494 176.870 0.092 0.000 1.036 140 L CA -0.348 54.559 54.840 0.113 0.000 0.807 140 L CB 1.585 43.707 42.059 0.105 0.000 1.226 140 L HN 0.621 nan 8.230 nan 0.000 0.433 141 R N 0.306 120.844 120.500 0.063 0.000 2.368 141 R HA 0.432 4.772 4.340 0.000 0.000 0.302 141 R C -0.610 175.710 176.300 0.033 0.000 1.002 141 R CA -0.827 55.303 56.100 0.051 0.000 0.929 141 R CB 0.762 31.087 30.300 0.040 0.000 1.073 141 R HN 0.424 nan 8.270 nan 0.000 0.464 142 D N 1.607 122.024 120.400 0.029 0.000 2.493 142 D HA -0.089 4.551 4.640 0.000 0.000 0.240 142 D C 0.482 176.787 176.300 0.008 0.000 1.142 142 D CA 0.459 54.465 54.000 0.011 0.000 0.872 142 D CB 1.435 42.240 40.800 0.009 0.000 1.173 142 D HN 0.613 nan 8.370 nan 0.000 0.467 143 S N 3.170 118.870 115.700 -0.001 0.000 2.423 143 S HA -0.099 4.371 4.470 0.000 0.000 0.231 143 S C 1.649 176.249 174.600 -0.000 0.000 1.014 143 S CA 0.928 59.127 58.200 -0.001 0.000 0.965 143 S CB 0.128 63.324 63.200 -0.007 0.000 0.785 143 S HN 0.446 nan 8.310 nan 0.000 0.495 144 K N 0.940 121.339 120.400 -0.002 0.000 2.067 144 K HA 0.034 4.354 4.320 0.000 0.000 0.203 144 K C 0.345 176.948 176.600 0.005 0.000 1.048 144 K CA 0.907 57.193 56.287 -0.000 0.000 0.954 144 K CB -0.018 32.480 32.500 -0.003 0.000 0.737 144 K HN 0.540 nan 8.250 nan 0.000 0.444 145 S N 0.392 116.097 115.700 0.009 0.000 3.432 145 S HA -0.187 4.283 4.470 0.000 0.000 0.521 145 S C 0.266 174.874 174.600 0.013 0.000 0.696 145 S CA 0.439 58.647 58.200 0.014 0.000 1.382 145 S CB -1.735 61.474 63.200 0.016 0.000 0.981 145 S HN 0.449 nan 8.310 nan 0.000 0.813 146 S N 1.999 117.708 115.700 0.014 0.000 1.991 146 S HA -0.303 4.167 4.470 0.000 0.000 0.246 146 S C 0.693 175.309 174.600 0.027 0.000 0.933 146 S CA 1.546 59.757 58.200 0.018 0.000 1.899 146 S CB -2.073 61.135 63.200 0.013 0.000 1.228 146 S HN 1.806 nan 8.310 nan 0.000 0.496 147 D N 1.232 121.649 120.400 0.030 0.000 3.067 147 D HA -0.149 4.491 4.640 0.000 0.000 0.216 147 D C 0.037 176.369 176.300 0.054 0.000 1.162 147 D CA 1.827 55.851 54.000 0.040 0.000 0.960 147 D CB -0.831 39.992 40.800 0.038 0.000 1.129 147 D HN 0.656 nan 8.370 nan 0.000 0.408 148 K N 0.395 120.825 120.400 0.050 0.000 2.380 148 K HA 0.279 4.599 4.320 0.000 0.000 0.267 148 K C 0.669 177.316 176.600 0.078 0.000 0.990 148 K CA 0.432 56.759 56.287 0.066 0.000 0.946 148 K CB 0.759 33.284 32.500 0.043 0.000 0.937 148 K HN 0.203 nan 8.250 nan 0.000 0.491 149 S N -0.230 115.542 115.700 0.119 0.000 2.618 149 S HA 0.682 5.152 4.470 0.000 0.000 0.277 149 S C -1.117 173.608 174.600 0.208 0.000 1.138 149 S CA -0.973 57.314 58.200 0.145 0.000 0.844 149 S CB 1.750 65.048 63.200 0.163 0.000 1.127 149 S HN 0.232 nan 8.310 nan 0.000 0.474 150 V N 0.261 120.303 119.914 0.214 0.000 3.049 150 V HA 0.605 4.725 4.120 0.000 0.000 0.309 150 V C -0.910 175.370 176.094 0.311 0.000 1.148 150 V CA -0.589 61.879 62.300 0.281 0.000 0.990 150 V CB 2.034 33.950 31.823 0.154 0.000 1.039 150 V HN 1.265 nan 8.190 nan 0.000 0.430 151 c N 4.260 123.100 118.600 0.400 0.000 2.382 151 c HA 0.743 5.313 4.570 0.000 0.000 0.327 151 c C -0.361 174.047 174.090 0.530 0.000 1.250 151 c CA -0.716 55.860 56.329 0.411 0.000 1.707 151 c CB 0.923 43.653 42.510 0.367 0.000 2.272 151 c HN 0.684 nan 8.230 nan 0.000 0.506 152 L N 3.925 125.442 121.223 0.490 0.000 2.343 152 L HA 0.605 4.945 4.340 0.000 0.000 0.278 152 L C -0.954 176.162 176.870 0.410 0.000 0.996 152 L CA -0.165 54.953 54.840 0.464 0.000 0.831 152 L CB 0.498 42.776 42.059 0.367 0.000 1.232 152 L HN 0.612 nan 8.230 nan 0.000 0.413 153 F N 4.677 124.636 119.950 0.015 0.000 2.404 153 F HA 0.653 5.180 4.527 0.000 0.000 0.358 153 F C 0.026 175.873 175.800 0.078 0.000 1.120 153 F CA -0.169 57.651 58.000 -0.300 0.000 1.144 153 F CB 0.801 39.088 39.000 -1.189 0.000 1.133 153 F HN 0.610 nan 8.300 nan 0.000 0.495 154 T N 3.945 118.567 114.554 0.114 0.000 2.896 154 T HA 0.392 4.742 4.350 0.000 0.000 0.297 154 T C -0.718 173.879 174.700 -0.171 0.000 1.108 154 T CA -0.358 61.707 62.100 -0.059 0.000 1.004 154 T CB 1.020 69.973 68.868 0.140 0.000 1.159 154 T HN 0.560 nan 8.240 nan 0.000 0.499 155 D N 0.281 120.466 120.400 -0.358 0.000 3.076 155 D HA -0.137 4.503 4.640 0.000 0.000 0.218 155 D C -0.012 176.120 176.300 -0.280 0.000 1.156 155 D CA 1.362 55.210 54.000 -0.254 0.000 0.921 155 D CB -2.074 38.734 40.800 0.014 0.000 1.113 155 D HN 0.496 nan 8.370 nan 0.000 0.418 156 F N -0.141 119.630 119.950 -0.299 0.000 2.399 156 F HA 0.587 5.114 4.527 0.000 0.000 0.313 156 F C 1.084 176.773 175.800 -0.184 0.000 1.202 156 F CA -1.069 56.771 58.000 -0.267 0.000 1.192 156 F CB 0.469 39.189 39.000 -0.466 0.000 1.256 156 F HN -0.322 nan 8.300 nan 0.000 0.558 157 D N -0.103 120.375 120.400 0.129 0.000 2.377 157 D HA 0.073 4.713 4.640 0.000 0.000 0.245 157 D C 1.241 177.595 176.300 0.089 0.000 1.196 157 D CA 0.356 54.384 54.000 0.046 0.000 0.962 157 D CB 1.417 42.247 40.800 0.051 0.000 1.127 157 D HN 0.656 nan 8.370 nan 0.000 0.471 158 S N 0.351 116.064 115.700 0.022 0.000 2.584 158 S HA -0.182 4.288 4.470 0.000 0.000 0.240 158 S C 1.057 175.692 174.600 0.059 0.000 0.975 158 S CA 1.002 59.220 58.200 0.029 0.000 0.949 158 S CB -0.105 63.091 63.200 -0.006 0.000 0.761 158 S HN 0.410 nan 8.310 nan 0.000 0.536 159 Q N 1.058 120.900 119.800 0.070 0.000 2.281 159 Q HA 0.247 4.587 4.340 0.000 0.000 0.215 159 Q C 0.770 176.800 176.000 0.050 0.000 0.867 159 Q CA 0.485 56.319 55.803 0.052 0.000 0.940 159 Q CB 0.897 29.658 28.738 0.038 0.000 1.111 159 Q HN 0.609 nan 8.270 nan 0.000 0.513 160 T N -0.343 114.250 114.554 0.065 0.000 2.882 160 T HA 0.441 4.791 4.350 0.000 0.000 0.287 160 T C -0.408 174.254 174.700 -0.063 0.000 0.992 160 T CA -0.688 61.399 62.100 -0.022 0.000 1.076 160 T CB 0.954 69.756 68.868 -0.109 0.000 0.961 160 T HN 0.111 nan 8.240 nan 0.000 0.490 161 N N 2.636 121.299 118.700 -0.063 0.000 2.284 161 N HA 0.468 5.208 4.740 0.000 0.000 0.300 161 N C -1.437 174.053 175.510 -0.032 0.000 1.047 161 N CA -0.773 52.262 53.050 -0.025 0.000 0.821 161 N CB 1.963 40.458 38.487 0.015 0.000 1.337 161 N HN 0.489 nan 8.380 nan 0.000 0.482 162 V N 2.433 122.349 119.914 0.003 0.000 2.364 162 V HA 0.410 4.530 4.120 0.000 0.000 0.272 162 V C 0.042 176.205 176.094 0.115 0.000 1.036 162 V CA -0.574 61.778 62.300 0.087 0.000 0.880 162 V CB 0.789 32.706 31.823 0.157 0.000 0.991 162 V HN 0.742 nan 8.190 nan 0.000 0.460 163 S N 4.203 119.972 115.700 0.114 0.000 2.585 163 S HA 0.398 4.868 4.470 0.000 0.000 0.277 163 S C -0.148 174.501 174.600 0.082 0.000 1.241 163 S CA -0.731 57.517 58.200 0.081 0.000 1.041 163 S CB 1.154 64.386 63.200 0.053 0.000 0.987 163 S HN 0.699 nan 8.310 nan 0.000 0.512 164 Q N 1.356 121.187 119.800 0.051 0.000 2.340 164 Q HA 0.246 4.586 4.340 0.000 0.000 0.249 164 Q C 0.105 176.101 176.000 -0.007 0.000 0.957 164 Q CA 0.016 55.834 55.803 0.025 0.000 0.882 164 Q CB 1.215 29.963 28.738 0.018 0.000 1.235 164 Q HN 0.586 nan 8.270 nan 0.000 0.439 165 S N 0.846 116.520 115.700 -0.044 0.000 2.585 165 S HA 0.185 4.655 4.470 0.000 0.000 0.277 165 S C 0.685 175.237 174.600 -0.079 0.000 1.241 165 S CA -0.551 57.607 58.200 -0.069 0.000 1.041 165 S CB 0.534 63.667 63.200 -0.111 0.000 0.987 165 S HN 0.363 nan 8.310 nan 0.000 0.512 166 K N 1.687 122.045 120.400 -0.070 0.000 2.404 166 K HA 0.100 4.420 4.320 0.000 0.000 0.194 166 K C -0.226 176.319 176.600 -0.091 0.000 1.023 166 K CA 0.045 56.293 56.287 -0.066 0.000 1.094 166 K CB -0.112 32.360 32.500 -0.046 0.000 0.841 166 K HN 0.529 nan 8.250 nan 0.000 0.523 167 D N 1.613 121.939 120.400 -0.122 0.000 2.336 167 D HA 0.004 4.644 4.640 0.000 0.000 0.249 167 D C 0.840 176.997 176.300 -0.239 0.000 1.213 167 D CA 0.011 53.916 54.000 -0.158 0.000 0.870 167 D CB 1.084 41.790 40.800 -0.157 0.000 1.076 167 D HN 0.037 nan 8.370 nan 0.000 0.483 168 S N 2.218 117.792 115.700 -0.210 0.000 2.603 168 S HA -0.058 4.412 4.470 0.000 0.000 0.229 168 S C 0.686 175.040 174.600 -0.410 0.000 0.972 168 S CA 0.151 58.204 58.200 -0.244 0.000 0.935 168 S CB 0.236 63.361 63.200 -0.126 0.000 0.769 168 S HN 0.371 nan 8.310 nan 0.000 0.536 169 D N 0.911 121.041 120.400 -0.449 0.000 2.369 169 D HA 0.251 4.891 4.640 0.000 0.000 0.211 169 D C -0.434 175.353 176.300 -0.855 0.000 1.077 169 D CA 0.165 53.825 54.000 -0.568 0.000 0.842 169 D CB 1.040 41.654 40.800 -0.310 0.000 0.947 169 D HN 0.272 nan 8.370 nan 0.000 0.509 170 V N 1.836 121.231 119.914 -0.865 0.000 2.409 170 V HA 0.264 4.384 4.120 0.000 0.000 0.291 170 V C -0.875 174.640 176.094 -0.965 0.000 1.020 170 V CA -0.830 60.935 62.300 -0.891 0.000 0.848 170 V CB 0.998 32.522 31.823 -0.499 0.000 0.990 170 V HN -0.060 nan 8.190 nan 0.000 0.430 171 Y N 5.059 124.859 120.300 -0.832 0.000 2.328 171 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 171 Y C 0.140 175.652 175.900 -0.647 0.000 1.008 171 Y CA -1.018 56.521 58.100 -0.934 0.000 1.129 171 Y CB 1.351 38.728 38.460 -1.804 0.000 1.185 171 Y HN 0.432 nan 8.280 nan 0.000 0.476 172 I N 3.397 123.871 120.570 -0.159 0.000 2.468 172 I HA 0.258 4.428 4.170 0.000 0.000 0.285 172 I C -0.156 176.061 176.117 0.165 0.000 1.039 172 I CA -0.840 60.489 61.300 0.050 0.000 1.074 172 I CB 2.117 40.139 38.000 0.036 0.000 1.228 172 I HN 0.648 nan 8.210 nan 0.000 0.436 173 T N 0.630 115.363 114.554 0.298 0.000 2.849 173 T HA 0.277 4.627 4.350 0.000 0.000 0.284 173 T C 0.114 174.961 174.700 0.244 0.000 1.004 173 T CA -0.767 61.499 62.100 0.277 0.000 1.021 173 T CB 1.151 70.214 68.868 0.325 0.000 1.013 173 T HN 0.321 nan 8.240 nan 0.000 0.527 174 D N 1.047 121.560 120.400 0.189 0.000 2.354 174 D HA 0.140 4.780 4.640 0.000 0.000 0.238 174 D C 0.658 177.073 176.300 0.191 0.000 1.250 174 D CA -0.141 53.958 54.000 0.165 0.000 0.911 174 D CB 0.578 41.452 40.800 0.123 0.000 1.163 174 D HN 0.759 nan 8.370 nan 0.000 0.456 175 K N -0.987 119.524 120.400 0.185 0.000 2.230 175 K HA 0.314 4.634 4.320 0.000 0.000 0.253 175 K C -0.628 176.052 176.600 0.133 0.000 1.008 175 K CA -0.557 55.861 56.287 0.218 0.000 0.910 175 K CB 0.775 33.445 32.500 0.284 0.000 0.994 175 K HN 0.338 nan 8.250 nan 0.000 0.495 176 C N 2.339 121.692 119.300 0.087 0.000 2.832 176 C HA 0.289 4.749 4.460 0.000 0.000 0.383 176 C C -1.183 173.790 174.990 -0.028 0.000 1.046 176 C CA -0.743 58.299 59.018 0.039 0.000 1.242 176 C CB 1.028 28.806 27.740 0.064 0.000 1.693 176 C HN 0.718 nan 8.230 nan 0.000 0.497 177 V N 8.055 127.944 119.914 -0.042 0.000 2.364 177 V HA 0.659 4.779 4.120 0.000 0.000 0.272 177 V C -0.163 175.895 176.094 -0.060 0.000 1.036 177 V CA -0.158 62.089 62.300 -0.088 0.000 0.880 177 V CB 1.120 32.884 31.823 -0.099 0.000 0.991 177 V HN 0.834 nan 8.190 nan 0.000 0.460 178 L N 4.208 125.392 121.223 -0.065 0.000 2.334 178 L HA 0.795 5.135 4.340 0.000 0.000 0.275 178 L C -0.479 176.374 176.870 -0.028 0.000 1.036 178 L CA -0.142 54.682 54.840 -0.026 0.000 0.807 178 L CB 1.297 43.358 42.059 0.003 0.000 1.231 178 L HN 0.553 nan 8.230 nan 0.000 0.438 179 D N 2.699 123.097 120.400 -0.002 0.000 2.462 179 D HA 0.438 5.079 4.640 0.000 0.000 0.245 179 D C -0.675 175.655 176.300 0.050 0.000 1.122 179 D CA -0.232 53.771 54.000 0.006 0.000 0.864 179 D CB 1.075 41.869 40.800 -0.010 0.000 1.098 179 D HN 0.658 nan 8.370 nan 0.000 0.541 180 M N 3.801 123.471 119.600 0.116 0.000 3.213 180 M HA 0.206 4.686 4.480 0.000 0.000 0.275 180 M C 1.227 177.582 176.300 0.091 0.000 1.424 180 M CA -0.121 55.248 55.300 0.116 0.000 1.561 180 M CB 0.351 33.053 32.600 0.169 0.000 1.109 180 M HN 0.294 nan 8.290 nan 0.000 0.552 181 R N -0.374 120.157 120.500 0.051 0.000 2.170 181 R HA -0.127 4.213 4.340 0.000 0.000 0.242 181 R C 2.071 178.391 176.300 0.034 0.000 1.145 181 R CA 1.267 57.389 56.100 0.036 0.000 0.984 181 R CB -0.418 29.895 30.300 0.021 0.000 0.869 181 R HN 0.498 nan 8.270 nan 0.000 0.455 182 S N 0.856 116.574 115.700 0.030 0.000 2.383 182 S HA -0.094 4.376 4.470 0.000 0.000 0.229 182 S C 1.396 176.011 174.600 0.025 0.000 1.030 182 S CA 1.368 59.580 58.200 0.019 0.000 1.002 182 S CB 0.034 63.238 63.200 0.007 0.000 0.829 182 S HN 0.292 nan 8.310 nan 0.000 0.467 183 M N 1.682 121.310 119.600 0.047 0.000 2.778 183 M HA 0.148 4.628 4.480 0.000 0.000 0.359 183 M C -0.398 175.968 176.300 0.110 0.000 1.216 183 M CA -0.189 55.147 55.300 0.059 0.000 0.935 183 M CB 0.417 33.033 32.600 0.027 0.000 1.330 183 M HN 0.111 nan 8.290 nan 0.000 0.516 184 D N 1.049 121.498 120.400 0.080 0.000 2.764 184 D HA -0.285 4.355 4.640 0.000 0.000 0.223 184 D C -0.794 175.567 176.300 0.102 0.000 1.207 184 D CA 0.910 54.950 54.000 0.067 0.000 0.614 184 D CB -1.451 39.371 40.800 0.036 0.000 1.007 184 D HN 0.404 nan 8.370 nan 0.000 0.407 185 F N 0.588 120.522 119.950 -0.027 0.000 2.426 185 F HA 0.427 4.954 4.527 0.000 0.000 0.348 185 F C 0.162 175.936 175.800 -0.043 0.000 1.124 185 F CA -0.927 57.052 58.000 -0.035 0.000 1.008 185 F CB 1.079 40.058 39.000 -0.034 0.000 1.139 185 F HN -0.212 nan 8.300 nan 0.000 0.452 186 K N 3.900 123.900 120.400 -0.666 0.000 2.156 186 K HA 0.612 4.932 4.320 0.000 0.000 0.254 186 K C -1.063 175.055 176.600 -0.802 0.000 0.950 186 K CA -1.098 54.879 56.287 -0.517 0.000 0.849 186 K CB 1.987 34.299 32.500 -0.314 0.000 1.100 186 K HN 0.531 nan 8.250 nan 0.000 0.434 187 S N 1.672 117.104 115.700 -0.447 0.000 2.603 187 S HA 0.256 4.726 4.470 0.000 0.000 0.274 187 S C -1.318 173.085 174.600 -0.328 0.000 1.168 187 S CA -0.855 57.115 58.200 -0.382 0.000 0.963 187 S CB 0.733 63.867 63.200 -0.110 0.000 1.078 187 S HN 0.536 nan 8.310 nan 0.000 0.477 188 N N 2.232 120.620 118.700 -0.520 0.000 2.530 188 N HA 0.618 5.358 4.740 0.000 0.000 0.277 188 N C -0.621 174.454 175.510 -0.725 0.000 1.168 188 N CA -0.004 52.624 53.050 -0.703 0.000 0.979 188 N CB 1.632 39.363 38.487 -1.260 0.000 1.141 188 N HN 0.786 nan 8.380 nan 0.000 0.459 189 S N -0.648 114.830 115.700 -0.370 0.000 2.537 189 S HA 0.822 5.292 4.470 0.000 0.000 0.271 189 S C -1.473 173.232 174.600 0.174 0.000 1.148 189 S CA -0.973 57.174 58.200 -0.088 0.000 0.868 189 S CB 1.416 64.613 63.200 -0.004 0.000 1.115 189 S HN 0.629 nan 8.310 nan 0.000 0.461 190 A N 1.498 124.495 122.820 0.295 0.000 2.454 190 A HA 0.895 5.215 4.320 0.000 0.000 0.302 190 A C -1.028 176.862 177.584 0.511 0.000 1.079 190 A CA -0.865 51.400 52.037 0.381 0.000 0.731 190 A CB 1.753 21.003 19.000 0.417 0.000 1.299 190 A HN 1.310 nan 8.150 nan 0.000 0.413 191 V N 0.413 120.660 119.914 0.555 0.000 2.628 191 V HA 0.810 4.930 4.120 0.000 0.000 0.306 191 V C 0.280 176.767 176.094 0.655 0.000 1.045 191 V CA -0.176 62.487 62.300 0.604 0.000 0.905 191 V CB 1.486 33.573 31.823 0.440 0.000 0.997 191 V HN 1.425 nan 8.190 nan 0.000 0.436 192 A N 4.090 127.256 122.820 0.575 0.000 2.414 192 A HA 1.001 5.321 4.320 0.000 0.000 0.306 192 A C -1.334 176.571 177.584 0.535 0.000 1.054 192 A CA -0.606 51.621 52.037 0.317 0.000 0.724 192 A CB 1.504 20.356 19.000 -0.247 0.000 1.267 192 A HN 1.341 nan 8.150 nan 0.000 0.418 193 W N 0.547 121.854 121.300 0.010 0.000 3.074 193 W HA 0.800 5.460 4.660 0.000 0.000 0.332 193 W C -0.829 175.400 176.519 -0.483 0.000 1.253 193 W CA -0.497 56.783 57.345 -0.108 0.000 1.180 193 W CB 1.069 30.561 29.460 0.054 0.000 1.445 193 W HN 0.983 nan 8.180 nan 0.000 0.573 194 S N 0.317 115.768 115.700 -0.414 0.000 2.537 194 S HA 0.243 4.714 4.470 0.000 0.000 0.270 194 S C 0.101 174.633 174.600 -0.113 0.000 1.142 194 S CA -0.482 57.385 58.200 -0.555 0.000 0.870 194 S CB 0.959 63.460 63.200 -1.165 0.000 1.112 194 S HN 0.610 nan 8.310 nan 0.000 0.466 195 N N 2.317 120.978 118.700 -0.064 0.000 2.409 195 N HA -0.022 4.718 4.740 0.000 0.000 0.179 195 N C 0.365 175.874 175.510 -0.002 0.000 1.032 195 N CA 0.198 53.261 53.050 0.023 0.000 0.898 195 N CB -0.229 38.283 38.487 0.043 0.000 0.971 195 N HN 0.463 nan 8.380 nan 0.000 0.441 196 K N 2.137 122.504 120.400 -0.055 0.000 2.416 196 K HA 0.033 4.353 4.320 0.000 0.000 0.283 196 K C 1.061 177.702 176.600 0.069 0.000 1.037 196 K CA 0.133 56.416 56.287 -0.006 0.000 0.995 196 K CB 0.781 33.264 32.500 -0.029 0.000 0.938 196 K HN 0.231 nan 8.250 nan 0.000 0.475 197 S N 2.855 118.596 115.700 0.068 0.000 2.345 197 S HA -0.160 4.310 4.470 0.000 0.000 0.220 197 S C 1.364 176.028 174.600 0.107 0.000 1.031 197 S CA 1.146 59.397 58.200 0.086 0.000 0.996 197 S CB -0.207 63.026 63.200 0.055 0.000 0.882 197 S HN 0.762 nan 8.310 nan 0.000 0.445 198 D N 0.449 120.898 120.400 0.082 0.000 2.417 198 D HA -0.075 4.565 4.640 0.000 0.000 0.225 198 D C -0.157 176.200 176.300 0.096 0.000 0.983 198 D CA 0.220 54.259 54.000 0.065 0.000 0.949 198 D CB -0.396 40.427 40.800 0.038 0.000 0.879 198 D HN 0.399 nan 8.370 nan 0.000 0.520 199 F N 0.906 120.843 119.950 -0.022 0.000 2.543 199 F HA 0.293 4.820 4.527 0.000 0.000 0.375 199 F C 0.100 175.891 175.800 -0.016 0.000 1.075 199 F CA -0.561 57.421 58.000 -0.031 0.000 1.225 199 F CB 0.545 39.530 39.000 -0.025 0.000 1.099 199 F HN -0.133 nan 8.300 nan 0.000 0.561 200 A N 5.269 127.721 122.820 -0.615 0.000 2.371 200 A HA 0.444 4.764 4.320 0.000 0.000 0.311 200 A C 0.348 177.557 177.584 -0.624 0.000 1.068 200 A CA -0.651 51.111 52.037 -0.459 0.000 0.744 200 A CB 0.659 19.511 19.000 -0.246 0.000 1.239 200 A HN 0.961 nan 8.150 nan 0.000 0.435 201 c N 1.251 119.644 118.600 -0.345 0.000 2.435 201 c HA 0.043 4.613 4.570 0.000 0.000 0.279 201 c C 3.021 177.086 174.090 -0.041 0.000 1.321 201 c CA 1.243 57.466 56.329 -0.176 0.000 1.752 201 c CB -1.468 41.064 42.510 0.037 0.000 1.959 201 c HN 0.961 nan 8.230 nan 0.000 0.500 202 A N 1.412 124.174 122.820 -0.098 0.000 1.986 202 A HA -0.211 4.109 4.320 0.000 0.000 0.220 202 A C 1.726 179.149 177.584 -0.270 0.000 1.171 202 A CA 2.060 53.956 52.037 -0.235 0.000 0.640 202 A CB -0.372 18.432 19.000 -0.328 0.000 0.811 202 A HN 0.708 nan 8.150 nan 0.000 0.451 203 N N -1.433 117.114 118.700 -0.254 0.000 2.184 203 N HA 0.272 5.012 4.740 0.000 0.000 0.206 203 N C 1.424 176.790 175.510 -0.240 0.000 1.151 203 N CA 0.743 53.656 53.050 -0.229 0.000 0.878 203 N CB 0.215 38.569 38.487 -0.221 0.000 1.014 203 N HN 0.404 nan 8.380 nan 0.000 0.512 204 A N 0.340 122.952 122.820 -0.347 0.000 1.940 204 A HA -0.057 4.263 4.320 0.000 0.000 0.219 204 A C 0.976 178.291 177.584 -0.449 0.000 1.176 204 A CA 1.146 52.906 52.037 -0.463 0.000 0.631 204 A CB -0.552 18.085 19.000 -0.605 0.000 0.814 204 A HN 0.195 nan 8.150 nan 0.000 0.446 205 F N -0.397 119.513 119.950 -0.067 0.000 2.750 205 F HA 0.226 4.753 4.527 0.000 0.000 0.297 205 F C 1.454 177.191 175.800 -0.104 0.000 1.138 205 F CA -0.495 57.447 58.000 -0.096 0.000 1.346 205 F CB -0.174 38.669 39.000 -0.262 0.000 0.965 205 F HN 0.070 nan 8.300 nan 0.000 0.514 206 N N 0.979 119.683 118.700 0.007 0.000 2.205 206 N HA -0.201 4.539 4.740 0.000 0.000 0.186 206 N C 1.531 177.038 175.510 -0.005 0.000 1.015 206 N CA 1.197 54.236 53.050 -0.019 0.000 0.862 206 N CB -0.249 38.206 38.487 -0.054 0.000 0.986 206 N HN 0.297 nan 8.380 nan 0.000 0.429 207 N N -0.636 118.068 118.700 0.006 0.000 2.289 207 N HA -0.002 4.738 4.740 0.000 0.000 0.184 207 N C -0.296 175.228 175.510 0.023 0.000 1.016 207 N CA 0.560 53.615 53.050 0.010 0.000 0.872 207 N CB 0.124 38.617 38.487 0.010 0.000 0.973 207 N HN 0.037 nan 8.380 nan 0.000 0.433 208 S N 0.268 115.994 115.700 0.043 0.000 2.586 208 S HA 0.282 4.752 4.470 0.000 0.000 0.274 208 S C 0.229 174.837 174.600 0.014 0.000 1.281 208 S CA -0.602 57.621 58.200 0.039 0.000 1.035 208 S CB 1.106 64.344 63.200 0.063 0.000 0.962 208 S HN 0.110 nan 8.310 nan 0.000 0.512 209 I N 4.004 124.582 120.570 0.014 0.000 2.578 209 I HA 0.096 4.266 4.170 0.000 0.000 0.286 209 I C 0.313 176.438 176.117 0.014 0.000 1.126 209 I CA 0.238 61.546 61.300 0.013 0.000 1.380 209 I CB -0.447 37.563 38.000 0.016 0.000 1.408 209 I HN 0.528 nan 8.210 nan 0.000 0.532 210 I N 5.862 126.438 120.570 0.010 0.000 2.607 210 I HA 0.613 4.783 4.170 0.000 0.000 0.305 210 I C -2.604 173.552 176.117 0.065 0.000 0.995 210 I CA -2.795 58.515 61.300 0.016 0.000 1.148 210 I CB 1.379 39.323 38.000 -0.092 0.000 1.323 210 I HN 0.190 nan 8.210 nan 0.000 0.461 211 P HA 0.102 nan 4.420 nan 0.000 0.268 211 P C -0.041 177.316 177.300 0.095 0.000 1.204 211 P CA 0.057 63.218 63.100 0.101 0.000 0.768 211 P CB 0.571 32.350 31.700 0.131 0.000 0.842 212 E N 1.705 121.952 120.200 0.079 0.000 2.204 212 E HA -0.190 4.160 4.350 0.000 0.000 0.195 212 E C 0.939 177.597 176.600 0.097 0.000 0.990 212 E CA 1.135 57.584 56.400 0.081 0.000 0.821 212 E CB -0.097 29.639 29.700 0.059 0.000 0.750 212 E HN 0.628 nan 8.360 nan 0.000 0.477 213 D N 0.399 120.853 120.400 0.089 0.000 2.328 213 D HA -0.059 4.581 4.640 0.000 0.000 0.226 213 D C 0.537 176.897 176.300 0.100 0.000 1.066 213 D CA 0.143 54.196 54.000 0.089 0.000 0.861 213 D CB -0.216 40.623 40.800 0.065 0.000 0.912 213 D HN -0.158 nan 8.370 nan 0.000 0.521 214 T N 0.523 115.132 114.554 0.091 0.000 2.928 214 T HA 0.086 4.437 4.350 0.000 0.000 0.305 214 T C -0.596 174.076 174.700 -0.048 0.000 1.035 214 T CA -0.480 61.614 62.100 -0.010 0.000 1.145 214 T CB -0.085 68.701 68.868 -0.137 0.000 0.963 214 T HN 0.047 nan 8.240 nan 0.000 0.545 215 F N 5.928 125.694 119.950 -0.307 0.000 2.410 215 F HA 0.552 5.079 4.527 0.000 0.000 0.348 215 F C -1.087 174.406 175.800 -0.512 0.000 1.106 215 F CA -1.826 56.028 58.000 -0.243 0.000 1.163 215 F CB 0.234 39.145 39.000 -0.148 0.000 1.129 215 F HN 0.543 nan 8.300 nan 0.000 0.516 216 F N 7.114 126.776 119.950 -0.479 0.000 2.564 216 F HA 0.347 4.874 4.527 0.000 0.000 0.368 216 F C -1.964 173.406 175.800 -0.718 0.000 1.127 216 F CA -1.904 55.774 58.000 -0.536 0.000 1.170 216 F CB 0.358 39.213 39.000 -0.242 0.000 1.397 216 F HN 0.342 nan 8.300 nan 0.000 0.493 217 P HA 0.142 nan 4.420 nan 0.000 0.269 217 P C -0.301 176.916 177.300 -0.139 0.000 1.209 217 P CA 0.171 62.949 63.100 -0.536 0.000 0.776 217 P CB 1.900 33.414 31.700 -0.310 0.000 0.876 218 S N 0.000 115.683 115.700 -0.028 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.206 58.200 0.010 0.000 1.107 218 S CB 0.000 63.205 63.200 0.009 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517