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 3mv8_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 0.000 176.523 176.600 -0.129 0.000 0.988 0 K CA 0.000 56.329 56.287 0.071 0.000 0.838 0 K CB 0.000 32.516 32.500 0.026 0.000 1.064 4 V N 2.364 122.296 119.914 0.029 0.000 2.443 4 V HA 0.561 4.682 4.120 0.000 0.000 0.293 4 V C -0.575 175.530 176.094 0.020 0.000 1.021 4 V CA -0.111 62.204 62.300 0.025 0.000 0.848 4 V CB 1.421 33.238 31.823 -0.010 0.000 0.998 4 V HN 0.332 nan 8.190 nan 0.000 0.424 5 T N 1.817 116.380 114.554 0.016 0.000 2.809 5 T HA 0.670 5.020 4.350 0.000 0.000 0.284 5 T C -0.731 173.979 174.700 0.017 0.000 0.992 5 T CA -0.741 61.369 62.100 0.017 0.000 0.957 5 T CB 1.581 70.457 68.868 0.012 0.000 0.942 5 T HN 0.565 nan 8.240 nan 0.000 0.439 6 Q N 1.910 121.732 119.800 0.037 0.000 2.274 6 Q HA 0.685 5.025 4.340 0.000 0.000 0.260 6 Q C -0.555 175.489 176.000 0.074 0.000 0.974 6 Q CA -0.911 54.930 55.803 0.063 0.000 0.876 6 Q CB 2.023 30.820 28.738 0.098 0.000 1.297 6 Q HN 0.954 nan 8.270 nan 0.000 0.446 7 S N 1.132 116.883 115.700 0.085 0.000 2.540 7 S HA 0.700 5.170 4.470 0.000 0.000 0.275 7 S C -2.820 171.841 174.600 0.101 0.000 1.123 7 S CA -1.495 56.754 58.200 0.082 0.000 0.907 7 S CB 2.042 65.281 63.200 0.064 0.000 1.081 7 S HN 0.316 nan 8.310 nan 0.000 0.476 8 P HA 0.327 nan 4.420 nan 0.000 0.278 8 P C 0.467 177.818 177.300 0.086 0.000 1.266 8 P CA -0.413 62.734 63.100 0.077 0.000 0.807 8 P CB 0.952 32.692 31.700 0.066 0.000 1.094 9 E N 0.286 120.529 120.200 0.072 0.000 2.072 9 E HA -0.030 4.320 4.350 0.000 0.000 0.191 9 E C 0.120 176.768 176.600 0.079 0.000 0.985 9 E CA 0.707 57.151 56.400 0.072 0.000 0.801 9 E CB -0.061 29.672 29.700 0.055 0.000 0.750 9 E HN 0.562 nan 8.360 nan 0.000 0.452 10 A N 0.547 123.409 122.820 0.071 0.000 2.393 10 A HA 0.593 4.913 4.320 0.000 0.000 0.306 10 A C -1.297 176.329 177.584 0.069 0.000 1.050 10 A CA -0.619 51.461 52.037 0.072 0.000 0.724 10 A CB 1.325 20.361 19.000 0.059 0.000 1.248 10 A HN 0.207 nan 8.150 nan 0.000 0.424 11 L N 2.449 123.718 121.223 0.076 0.000 2.333 11 L HA 0.577 4.917 4.340 0.000 0.000 0.280 11 L C -0.417 176.487 176.870 0.057 0.000 1.004 11 L CA -0.790 54.088 54.840 0.064 0.000 0.820 11 L CB 1.628 43.726 42.059 0.065 0.000 1.247 11 L HN 0.665 nan 8.230 nan 0.000 0.416 12 R N 4.567 125.093 120.500 0.045 0.000 2.363 12 R HA 0.471 4.811 4.340 0.000 0.000 0.297 12 R C -1.247 175.072 176.300 0.031 0.000 1.208 12 R CA -0.814 55.310 56.100 0.040 0.000 1.121 12 R CB 1.082 31.405 30.300 0.038 0.000 1.124 12 R HN 0.307 nan 8.270 nan 0.000 0.561 13 L N 1.496 122.736 121.223 0.029 0.000 2.334 13 L HA 0.404 4.744 4.340 0.000 0.000 0.272 13 L C 0.514 177.393 176.870 0.016 0.000 1.020 13 L CA -0.641 54.210 54.840 0.019 0.000 0.812 13 L CB 1.294 43.361 42.059 0.013 0.000 1.264 13 L HN 0.228 nan 8.230 nan 0.000 0.439 14 Q N 1.082 120.888 119.800 0.010 0.000 2.259 14 Q HA 0.148 4.488 4.340 0.000 0.000 0.246 14 Q C -0.386 175.615 176.000 0.001 0.000 0.920 14 Q CA -0.365 55.441 55.803 0.006 0.000 0.895 14 Q CB 1.051 29.791 28.738 0.003 0.000 1.220 14 Q HN 0.534 nan 8.270 nan 0.000 0.439 15 E N -0.036 120.162 120.200 -0.003 0.000 2.652 15 E HA 0.014 4.364 4.350 0.000 0.000 0.255 15 E C 0.598 177.193 176.600 -0.009 0.000 0.952 15 E CA 1.109 57.505 56.400 -0.007 0.000 0.947 15 E CB -0.032 29.660 29.700 -0.014 0.000 0.912 15 E HN 0.815 nan 8.360 nan 0.000 0.489 16 G N 3.819 112.613 108.800 -0.010 0.000 2.199 16 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 16 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 16 G C 0.147 175.040 174.900 -0.012 0.000 0.982 16 G CA 0.343 45.436 45.100 -0.012 0.000 0.632 16 G HN 0.629 nan 8.290 nan 0.000 0.529 17 E N 1.646 121.840 120.200 -0.010 0.000 2.052 17 E HA 0.520 4.870 4.350 0.000 0.000 0.283 17 E C 0.313 176.904 176.600 -0.015 0.000 1.071 17 E CA -0.180 56.214 56.400 -0.010 0.000 0.851 17 E CB 0.178 29.875 29.700 -0.005 0.000 1.066 17 E HN 0.233 nan 8.360 nan 0.000 0.396 18 S N 2.513 118.202 115.700 -0.018 0.000 2.579 18 S HA 0.219 4.689 4.470 0.000 0.000 0.275 18 S C -0.203 174.384 174.600 -0.021 0.000 1.345 18 S CA -0.288 57.898 58.200 -0.022 0.000 1.031 18 S CB 1.349 64.537 63.200 -0.020 0.000 0.892 18 S HN 0.524 nan 8.310 nan 0.000 0.529 19 S N 0.508 116.189 115.700 -0.031 0.000 2.565 19 S HA 0.638 5.108 4.470 0.000 0.000 0.269 19 S C -1.567 172.991 174.600 -0.070 0.000 1.153 19 S CA -0.810 57.368 58.200 -0.037 0.000 0.835 19 S CB 1.211 64.392 63.200 -0.032 0.000 1.122 19 S HN 0.801 nan 8.310 nan 0.000 0.462 20 S N 2.488 118.135 115.700 -0.088 0.000 2.561 20 S HA 0.726 5.197 4.470 0.000 0.000 0.303 20 S C -1.385 173.177 174.600 -0.064 0.000 1.110 20 S CA -0.803 57.278 58.200 -0.200 0.000 1.034 20 S CB 0.996 63.908 63.200 -0.479 0.000 1.010 20 S HN 0.464 nan 8.310 nan 0.000 0.482 21 L N 3.163 124.332 121.223 -0.091 0.000 2.276 21 L HA 0.487 4.827 4.340 0.000 0.000 0.286 21 L C 0.385 177.348 176.870 0.155 0.000 1.061 21 L CA -0.216 54.645 54.840 0.035 0.000 0.807 21 L CB 0.366 42.416 42.059 -0.013 0.000 1.177 21 L HN 0.805 nan 8.230 nan 0.000 0.429 22 N N 1.705 120.501 118.700 0.161 0.000 2.518 22 N HA 0.421 5.161 4.740 0.000 0.000 0.283 22 N C -1.164 174.384 175.510 0.063 0.000 1.119 22 N CA -0.285 52.763 53.050 -0.004 0.000 0.983 22 N CB 0.966 39.456 38.487 0.005 0.000 1.139 22 N HN 0.677 nan 8.380 nan 0.000 0.465 23 c N 2.885 121.455 118.600 -0.050 0.000 2.442 23 c HA 0.593 5.163 4.570 0.000 0.000 0.335 23 c C -0.724 173.330 174.090 -0.061 0.000 1.134 23 c CA -0.490 55.819 56.329 -0.034 0.000 1.344 23 c CB -0.772 41.665 42.510 -0.122 0.000 1.956 23 c HN 0.720 nan 8.230 nan 0.000 0.438 24 S N 4.433 120.108 115.700 -0.041 0.000 2.541 24 S HA 0.766 5.236 4.470 0.000 0.000 0.283 24 S C -1.007 173.617 174.600 0.040 0.000 1.196 24 S CA -0.287 57.883 58.200 -0.050 0.000 1.062 24 S CB 0.923 64.079 63.200 -0.073 0.000 1.009 24 S HN 0.861 nan 8.310 nan 0.000 0.502 25 Y N -0.853 119.404 120.300 -0.072 0.000 2.492 25 Y HA 0.767 5.317 4.550 0.000 0.000 0.346 25 Y C -0.635 175.244 175.900 -0.036 0.000 0.997 25 Y CA -1.132 56.933 58.100 -0.058 0.000 1.025 25 Y CB 0.855 39.273 38.460 -0.070 0.000 1.263 25 Y HN 0.542 nan 8.280 nan 0.000 0.454 26 T N 1.324 115.923 114.554 0.074 0.000 2.848 26 T HA 0.742 5.092 4.350 0.000 0.000 0.285 26 T C -1.453 173.318 174.700 0.119 0.000 0.995 26 T CA -0.860 61.259 62.100 0.032 0.000 0.970 26 T CB 1.397 70.257 68.868 -0.013 0.000 0.976 26 T HN 1.001 nan 8.240 nan 0.000 0.441 27 V N 1.874 121.869 119.914 0.133 0.000 3.048 27 V HA 0.420 4.540 4.120 0.000 0.000 0.303 27 V C 0.983 177.129 176.094 0.087 0.000 1.214 27 V CA -0.423 61.954 62.300 0.127 0.000 0.984 27 V CB 2.405 34.343 31.823 0.192 0.000 1.054 27 V HN 1.028 nan 8.190 nan 0.000 0.430 28 S N 3.172 118.908 115.700 0.060 0.000 2.359 28 S HA 0.063 4.533 4.470 0.000 0.000 0.223 28 S C 0.641 175.275 174.600 0.057 0.000 1.039 28 S CA 1.596 59.825 58.200 0.047 0.000 1.042 28 S CB -0.137 63.084 63.200 0.034 0.000 0.915 28 S HN 1.358 nan 8.310 nan 0.000 0.439 29 G N -0.116 108.723 108.800 0.065 0.000 2.760 29 G HA2 0.509 4.469 3.960 0.000 0.000 0.296 29 G HA3 0.509 4.469 3.960 0.000 0.000 0.296 29 G C -1.376 173.568 174.900 0.074 0.000 1.427 29 G CA -0.701 44.442 45.100 0.071 0.000 1.109 29 G HN 0.283 nan 8.290 nan 0.000 0.553 30 L N 3.285 124.561 121.223 0.089 0.000 2.456 30 L HA 0.262 4.602 4.340 0.000 0.000 0.277 30 L C 1.794 178.701 176.870 0.061 0.000 1.124 30 L CA -0.378 54.489 54.840 0.046 0.000 0.880 30 L CB 0.865 42.935 42.059 0.018 0.000 1.192 30 L HN 0.832 nan 8.230 nan 0.000 0.463 31 R N 3.378 123.919 120.500 0.069 0.000 2.066 31 R HA 0.138 4.478 4.340 0.000 0.000 0.224 31 R C 0.583 177.017 176.300 0.224 0.000 1.122 31 R CA 0.969 57.143 56.100 0.123 0.000 0.974 31 R CB 0.286 30.654 30.300 0.113 0.000 0.871 31 R HN 0.804 nan 8.270 nan 0.000 0.435 40 F N 3.047 122.837 119.950 -0.268 0.000 2.546 40 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 40 F C -0.712 174.932 175.800 -0.260 0.000 1.076 40 F CA -0.330 57.585 58.000 -0.142 0.000 0.928 40 F CB 2.072 41.107 39.000 0.057 0.000 1.189 40 F HN 0.418 nan 8.300 nan 0.000 0.465 41 W N 2.277 123.606 121.300 0.049 0.000 2.656 41 W HA 0.607 5.268 4.660 0.000 0.000 0.327 41 W C -1.420 175.033 176.519 -0.111 0.000 1.041 41 W CA -0.624 56.776 57.345 0.090 0.000 1.229 41 W CB 1.443 30.988 29.460 0.141 0.000 1.397 41 W HN 0.305 nan 8.180 nan 0.000 0.479 42 Y N 1.403 121.955 120.300 0.420 0.000 2.545 42 Y HA 0.538 5.088 4.550 0.000 0.000 0.348 42 Y C -0.100 175.937 175.900 0.228 0.000 1.002 42 Y CA -1.562 56.706 58.100 0.279 0.000 1.039 42 Y CB 2.235 40.883 38.460 0.313 0.000 1.271 42 Y HN 0.258 nan 8.280 nan 0.000 0.467 43 R N 2.162 122.801 120.500 0.232 0.000 2.445 43 R HA 0.453 4.793 4.340 0.000 0.000 0.308 43 R C -1.459 174.831 176.300 -0.017 0.000 0.961 43 R CA -0.639 55.441 56.100 -0.034 0.000 0.862 43 R CB 1.404 31.627 30.300 -0.128 0.000 1.144 43 R HN 0.846 nan 8.270 nan 0.000 0.447 44 Q N 3.707 123.443 119.800 -0.107 0.000 2.320 44 Q HA 0.226 4.567 4.340 0.000 0.000 0.268 44 Q C -1.332 174.607 176.000 -0.101 0.000 1.023 44 Q CA -0.834 54.928 55.803 -0.069 0.000 0.744 44 Q CB 1.536 30.241 28.738 -0.057 0.000 1.246 44 Q HN 0.602 nan 8.270 nan 0.000 0.462 45 D N 4.493 124.851 120.400 -0.071 0.000 2.329 45 D HA 0.284 4.924 4.640 0.000 0.000 0.246 45 D C -2.343 173.934 176.300 -0.038 0.000 1.111 45 D CA -1.536 52.430 54.000 -0.056 0.000 0.941 45 D CB 0.883 41.661 40.800 -0.036 0.000 1.169 45 D HN 0.372 nan 8.370 nan 0.000 0.441 46 P HA 0.153 nan 4.420 nan 0.000 0.264 46 P C 0.694 177.984 177.300 -0.016 0.000 1.193 46 P CA 0.396 63.485 63.100 -0.018 0.000 0.763 46 P CB 0.496 32.192 31.700 -0.006 0.000 0.810 47 G N 1.063 109.851 108.800 -0.020 0.000 2.148 47 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 47 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 47 G C 0.153 175.041 174.900 -0.020 0.000 0.981 47 G CA 0.231 45.320 45.100 -0.018 0.000 0.670 47 G HN 0.540 nan 8.290 nan 0.000 0.528 48 K N -0.379 120.006 120.400 -0.025 0.000 2.350 48 K HA 0.720 5.040 4.320 0.000 0.000 0.241 48 K C 0.801 177.382 176.600 -0.031 0.000 0.994 48 K CA 0.270 56.544 56.287 -0.021 0.000 0.839 48 K CB 1.447 33.938 32.500 -0.014 0.000 1.244 48 K HN 0.434 nan 8.250 nan 0.000 0.443 49 G N 1.201 109.988 108.800 -0.021 0.000 2.476 49 G HA2 0.382 4.343 3.960 0.000 0.000 0.286 49 G HA3 0.382 4.343 3.960 0.000 0.000 0.286 49 G C -2.356 172.541 174.900 -0.004 0.000 1.177 49 G CA -1.348 43.734 45.100 -0.031 0.000 0.870 49 G HN 0.333 nan 8.290 nan 0.000 0.528 50 P HA 0.090 nan 4.420 nan 0.000 0.263 50 P C -0.392 177.062 177.300 0.256 0.000 1.195 50 P CA 0.333 63.475 63.100 0.071 0.000 0.762 50 P CB 0.736 32.360 31.700 -0.127 0.000 0.799 51 E N 3.471 123.851 120.200 0.300 0.000 2.151 51 E HA 0.256 4.606 4.350 0.000 0.000 0.275 51 E C -0.920 175.872 176.600 0.319 0.000 0.936 51 E CA -0.975 55.592 56.400 0.278 0.000 0.777 51 E CB 0.475 30.250 29.700 0.125 0.000 1.108 51 E HN 0.254 nan 8.360 nan 0.000 0.401 52 F N 5.192 125.215 119.950 0.121 0.000 2.608 52 F HA 0.016 4.544 4.527 0.000 0.000 0.380 52 F C 0.048 175.714 175.800 -0.224 0.000 1.083 52 F CA 0.439 58.328 58.000 -0.186 0.000 1.266 52 F CB 0.448 39.392 39.000 -0.093 0.000 1.076 52 F HN 0.555 nan 8.300 nan 0.000 0.574 53 L N 4.296 124.811 121.223 -1.179 0.000 2.777 53 L HA 0.321 4.661 4.340 0.000 0.000 0.172 53 L C -0.787 175.038 176.870 -1.742 0.000 1.179 53 L CA -0.183 53.927 54.840 -1.216 0.000 0.859 53 L CB 0.015 41.633 42.059 -0.736 0.000 1.269 53 L HN 0.385 nan 8.230 nan 0.000 0.511 54 F N -0.332 119.045 119.950 -0.954 0.000 2.613 54 F HA 0.465 4.992 4.527 0.000 0.000 0.310 54 F C -0.028 175.495 175.800 -0.462 0.000 1.085 54 F CA -1.056 56.600 58.000 -0.573 0.000 0.945 54 F CB 1.850 40.721 39.000 -0.214 0.000 1.298 54 F HN -0.144 nan 8.300 nan 0.000 0.455 55 T N 0.499 114.994 114.554 -0.099 0.000 2.885 55 T HA 0.900 5.250 4.350 0.000 0.000 0.285 55 T C -1.060 173.327 174.700 -0.523 0.000 1.019 55 T CA -0.739 61.047 62.100 -0.522 0.000 1.010 55 T CB 1.522 69.962 68.868 -0.712 0.000 1.022 55 T HN 0.544 nan 8.240 nan 0.000 0.466 56 L N 2.340 123.158 121.223 -0.675 0.000 2.431 56 L HA 0.472 4.812 4.340 0.000 0.000 0.266 56 L C -0.442 176.079 176.870 -0.582 0.000 0.978 56 L CA -1.021 53.524 54.840 -0.491 0.000 0.822 56 L CB 2.148 44.093 42.059 -0.190 0.000 1.310 56 L HN 0.775 nan 8.230 nan 0.000 0.409 57 Y N -0.469 119.792 120.300 -0.065 0.000 2.607 57 Y HA 0.175 4.725 4.550 0.001 0.000 0.276 57 Y C 1.028 176.915 175.900 -0.022 0.000 1.117 57 Y CA -0.337 57.731 58.100 -0.053 0.000 1.273 57 Y CB 0.936 39.374 38.460 -0.037 0.000 1.282 57 Y HN 0.564 nan 8.280 nan 0.000 0.514 58 S N 0.304 116.087 115.700 0.138 0.000 2.542 58 S HA 0.762 5.232 4.470 0.000 0.000 0.293 58 S C -0.392 174.256 174.600 0.080 0.000 1.089 58 S CA -1.031 57.230 58.200 0.102 0.000 0.961 58 S CB 1.851 65.108 63.200 0.095 0.000 1.062 58 S HN 0.271 nan 8.310 nan 0.000 0.483 59 A N 0.894 123.766 122.820 0.087 0.000 2.566 59 A HA 0.482 4.802 4.320 0.000 0.000 0.245 59 A C 1.533 179.157 177.584 0.067 0.000 1.056 59 A CA 0.512 52.602 52.037 0.087 0.000 0.757 59 A CB -1.440 17.612 19.000 0.087 0.000 0.979 59 A HN 2.501 nan 8.150 nan 0.000 0.508 60 G N 1.416 110.255 108.800 0.066 0.000 2.176 60 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 60 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 60 G C 0.259 175.178 174.900 0.031 0.000 0.986 60 G CA 0.502 45.630 45.100 0.046 0.000 0.643 60 G HN 1.065 nan 8.290 nan 0.000 0.522 67 K N 1.483 121.730 120.400 -0.255 0.000 2.468 67 K HA 0.441 4.761 4.320 0.000 0.000 0.252 67 K C -1.337 174.963 176.600 -0.500 0.000 0.932 67 K CA -0.632 55.480 56.287 -0.291 0.000 0.794 67 K CB 2.791 35.157 32.500 -0.224 0.000 1.241 67 K HN 0.437 nan 8.250 nan 0.000 0.428 68 E N 2.592 122.669 120.200 -0.205 0.000 2.272 68 E HA 0.270 4.620 4.350 0.000 0.000 0.269 68 E C -1.738 174.938 176.600 0.127 0.000 0.877 68 E CA -0.700 55.627 56.400 -0.121 0.000 0.755 68 E CB 1.749 31.391 29.700 -0.097 0.000 1.192 68 E HN 0.362 nan 8.360 nan 0.000 0.422 69 K N 4.489 125.039 120.400 0.250 0.000 2.668 69 K HA 0.217 4.537 4.320 0.000 0.000 0.246 69 K C -1.082 175.591 176.600 0.120 0.000 0.976 69 K CA -0.234 56.172 56.287 0.199 0.000 0.902 69 K CB 0.922 33.542 32.500 0.201 0.000 1.172 69 K HN 0.806 nan 8.250 nan 0.000 0.452 79 L N 1.840 123.076 121.223 0.022 0.000 2.307 79 L HA 0.538 4.878 4.340 0.000 0.000 0.284 79 L C -0.437 176.400 176.870 -0.055 0.000 1.023 79 L CA -0.558 54.288 54.840 0.010 0.000 0.810 79 L CB 1.716 43.866 42.059 0.151 0.000 1.231 79 L HN -0.111 nan 8.230 nan 0.000 0.423 80 K N 2.477 122.767 120.400 -0.184 0.000 2.482 80 K HA 0.802 5.122 4.320 0.000 0.000 0.251 80 K C -1.517 174.866 176.600 -0.361 0.000 0.936 80 K CA -0.448 55.653 56.287 -0.311 0.000 0.791 80 K CB 2.192 34.576 32.500 -0.194 0.000 1.213 80 K HN 0.680 nan 8.250 nan 0.000 0.428 81 A N 2.338 124.806 122.820 -0.587 0.000 2.331 81 A HA 0.637 4.957 4.320 0.000 0.000 0.320 81 A C -0.578 176.907 177.584 -0.164 0.000 1.138 81 A CA -0.594 51.197 52.037 -0.410 0.000 0.790 81 A CB 1.182 19.828 19.000 -0.591 0.000 1.206 81 A HN 0.781 nan 8.150 nan 0.000 0.470 82 T N -0.174 114.414 114.554 0.056 0.000 2.930 82 T HA 0.776 5.126 4.350 0.000 0.000 0.290 82 T C -0.661 174.143 174.700 0.174 0.000 1.052 82 T CA -0.800 61.366 62.100 0.110 0.000 1.017 82 T CB 1.411 70.390 68.868 0.186 0.000 1.137 82 T HN 0.650 nan 8.240 nan 0.000 0.511 83 L N 1.863 123.172 121.223 0.143 0.000 2.436 83 L HA 0.546 4.886 4.340 0.000 0.000 0.268 83 L C 0.597 177.565 176.870 0.163 0.000 0.974 83 L CA -0.473 54.457 54.840 0.150 0.000 0.826 83 L CB 2.392 44.499 42.059 0.081 0.000 1.291 83 L HN 1.228 nan 8.230 nan 0.000 0.406 84 T N -0.499 114.174 114.554 0.197 0.000 2.435 84 T HA 0.226 4.576 4.350 0.000 0.000 0.177 84 T C 1.247 176.054 174.700 0.177 0.000 0.716 84 T CA 0.116 62.314 62.100 0.162 0.000 1.523 84 T CB 0.009 68.967 68.868 0.150 0.000 2.878 84 T HN 0.546 nan 8.240 nan 0.000 0.405 85 K N 2.110 122.379 120.400 -0.217 0.000 2.908 85 K HA -0.272 4.048 4.320 0.000 0.000 0.198 85 K C 0.668 176.917 176.600 -0.585 0.000 0.946 85 K CA 2.303 58.307 56.287 -0.472 0.000 0.809 85 K CB -0.726 31.643 32.500 -0.219 0.000 1.398 85 K HN 0.866 nan 8.250 nan 0.000 0.533 86 E N -0.669 119.422 120.200 -0.181 0.000 2.433 86 E HA 0.442 4.793 4.350 0.000 0.000 0.278 86 E C -1.408 175.211 176.600 0.031 0.000 0.976 86 E CA -0.940 55.408 56.400 -0.086 0.000 0.793 86 E CB 2.046 31.574 29.700 -0.288 0.000 1.311 86 E HN -0.071 nan 8.360 nan 0.000 0.460 87 S N 0.698 116.374 115.700 -0.041 0.000 2.536 87 S HA 0.708 5.178 4.470 0.000 0.000 0.298 87 S C -1.628 172.905 174.600 -0.111 0.000 1.083 87 S CA -0.623 57.616 58.200 0.066 0.000 0.995 87 S CB 0.490 63.837 63.200 0.245 0.000 1.058 87 S HN 0.393 nan 8.310 nan 0.000 0.488 88 F N 2.834 122.900 119.950 0.192 0.000 2.482 88 F HA 0.557 5.084 4.527 0.000 0.000 0.331 88 F C -0.339 175.299 175.800 -0.270 0.000 1.115 88 F CA -0.837 57.133 58.000 -0.050 0.000 0.955 88 F CB 1.751 40.594 39.000 -0.261 0.000 1.136 88 F HN 0.397 nan 8.300 nan 0.000 0.452 89 L N 5.200 126.184 121.223 -0.399 0.000 2.272 89 L HA 0.365 4.706 4.340 0.000 0.000 0.284 89 L C -0.543 176.028 176.870 -0.498 0.000 1.045 89 L CA -0.168 54.227 54.840 -0.741 0.000 0.842 89 L CB -0.240 40.934 42.059 -1.475 0.000 1.224 89 L HN 0.476 nan 8.230 nan 0.000 0.430 90 H N 6.583 125.495 119.070 -0.263 0.000 2.668 90 H HA 0.334 4.890 4.556 0.000 0.000 0.303 90 H C -0.478 174.721 175.328 -0.215 0.000 1.074 90 H CA -0.265 55.666 56.048 -0.194 0.000 1.406 90 H CB 1.076 30.743 29.762 -0.159 0.000 1.442 90 H HN 0.503 nan 8.280 nan 0.000 0.482 91 I N 3.558 124.062 120.570 -0.111 0.000 2.330 91 I HA 0.100 4.270 4.170 0.000 0.000 0.289 91 I C 0.292 176.372 176.117 -0.060 0.000 1.001 91 I CA -0.416 60.812 61.300 -0.120 0.000 1.193 91 I CB 1.291 39.179 38.000 -0.188 0.000 1.345 91 I HN 0.395 nan 8.210 nan 0.000 0.461 92 T N 5.010 119.537 114.554 -0.046 0.000 2.799 92 T HA 0.420 4.770 4.350 0.000 0.000 0.286 92 T C 0.659 175.341 174.700 -0.030 0.000 0.973 92 T CA -0.256 61.823 62.100 -0.035 0.000 1.035 92 T CB 1.389 70.233 68.868 -0.039 0.000 0.932 92 T HN 0.819 nan 8.240 nan 0.000 0.469 93 A N 4.426 127.230 122.820 -0.025 0.000 2.261 93 A HA -0.090 4.230 4.320 0.000 0.000 0.282 93 A C -1.785 175.789 177.584 -0.016 0.000 1.403 93 A CA -0.500 51.525 52.037 -0.019 0.000 0.753 93 A CB -1.588 17.401 19.000 -0.018 0.000 1.125 93 A HN 0.555 nan 8.150 nan 0.000 0.358 94 P HA 0.312 nan 4.420 nan 0.000 0.272 94 P C -0.032 177.268 177.300 -0.000 0.000 1.223 94 P CA 0.288 63.382 63.100 -0.009 0.000 0.784 94 P CB 0.760 32.453 31.700 -0.013 0.000 0.923 95 K N 2.568 122.973 120.400 0.009 0.000 2.238 95 K HA 0.362 4.682 4.320 0.000 0.000 0.239 95 K C -1.786 174.824 176.600 0.017 0.000 0.987 95 K CA -2.081 54.210 56.287 0.007 0.000 0.857 95 K CB 0.688 33.192 32.500 0.006 0.000 1.154 95 K HN 0.084 nan 8.250 nan 0.000 0.439 96 P HA -0.286 nan 4.420 nan 0.000 0.217 96 P C 0.733 178.048 177.300 0.025 0.000 1.151 96 P CA 1.496 64.602 63.100 0.011 0.000 0.849 96 P CB 0.084 31.779 31.700 -0.008 0.000 0.787 97 E N -0.826 119.388 120.200 0.024 0.000 2.472 97 E HA -0.167 4.183 4.350 0.000 0.000 0.200 97 E C 0.578 177.212 176.600 0.057 0.000 1.046 97 E CA 0.855 57.274 56.400 0.031 0.000 0.871 97 E CB -0.721 28.993 29.700 0.024 0.000 0.806 97 E HN 0.252 nan 8.360 nan 0.000 0.533 98 D N 1.135 121.581 120.400 0.077 0.000 2.340 98 D HA 0.035 4.675 4.640 0.000 0.000 0.220 98 D C -0.087 176.334 176.300 0.202 0.000 1.039 98 D CA 0.218 54.305 54.000 0.146 0.000 0.866 98 D CB 0.283 41.149 40.800 0.110 0.000 0.913 98 D HN -0.003 nan 8.370 nan 0.000 0.523 99 S N 0.762 116.534 115.700 0.120 0.000 2.515 99 S HA 0.452 4.922 4.470 0.000 0.000 0.285 99 S C 0.347 174.985 174.600 0.063 0.000 1.265 99 S CA -0.228 58.037 58.200 0.108 0.000 1.079 99 S CB 0.925 64.163 63.200 0.063 0.000 0.877 99 S HN 0.352 nan 8.310 nan 0.000 0.493 100 A N 3.321 126.172 122.820 0.051 0.000 2.456 100 A HA 0.657 4.978 4.320 0.000 0.000 0.294 100 A C -0.714 176.798 177.584 -0.119 0.000 1.057 100 A CA -0.975 50.987 52.037 -0.125 0.000 0.623 100 A CB 0.538 19.314 19.000 -0.373 0.000 1.338 100 A HN 0.495 nan 8.150 nan 0.000 0.464 101 T N 1.273 115.720 114.554 -0.179 0.000 2.767 101 T HA 0.572 4.923 4.350 0.000 0.000 0.288 101 T C -1.273 173.320 174.700 -0.177 0.000 0.963 101 T CA 0.456 62.518 62.100 -0.065 0.000 1.019 101 T CB 0.038 68.901 68.868 -0.008 0.000 0.923 101 T HN 0.331 nan 8.240 nan 0.000 0.468 102 Y N 2.857 123.270 120.300 0.188 0.000 2.353 102 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 102 Y C 0.204 176.343 175.900 0.398 0.000 0.972 102 Y CA -0.950 57.334 58.100 0.307 0.000 1.157 102 Y CB 0.680 39.314 38.460 0.290 0.000 1.157 102 Y HN 0.386 nan 8.280 nan 0.000 0.495 103 L N 4.002 125.529 121.223 0.507 0.000 2.295 103 L HA 0.465 4.805 4.340 0.000 0.000 0.285 103 L C -0.353 176.675 176.870 0.263 0.000 1.035 103 L CA -0.650 54.425 54.840 0.393 0.000 0.806 103 L CB 1.250 43.539 42.059 0.383 0.000 1.214 103 L HN 0.673 nan 8.230 nan 0.000 0.426 104 c N 3.555 122.095 118.600 -0.100 0.000 2.376 104 c HA 0.935 5.505 4.570 0.000 0.000 0.335 104 c C 0.150 174.062 174.090 -0.297 0.000 1.229 104 c CA -0.243 55.733 56.329 -0.588 0.000 1.867 104 c CB 0.618 42.590 42.510 -0.897 0.000 2.319 104 c HN 0.937 nan 8.230 nan 0.000 0.515 105 A N 4.028 126.624 122.820 -0.374 0.000 2.594 105 A HA 0.806 5.126 4.320 0.000 0.000 0.295 105 A C -0.896 176.528 177.584 -0.267 0.000 1.071 105 A CA -0.133 51.611 52.037 -0.488 0.000 0.685 105 A CB 1.315 19.639 19.000 -1.126 0.000 1.285 105 A HN 1.957 nan 8.150 nan 0.000 0.405 106 V N -0.947 118.811 119.914 -0.259 0.000 2.823 106 V HA 0.794 4.914 4.120 0.000 0.000 0.312 106 V C -0.707 175.321 176.094 -0.111 0.000 1.072 106 V CA -0.741 61.475 62.300 -0.139 0.000 0.937 106 V CB 1.448 33.157 31.823 -0.190 0.000 1.013 106 V HN 0.933 nan 8.190 nan 0.000 0.430 107 Q N 1.557 121.357 119.800 -0.000 0.000 2.266 107 Q HA 0.525 4.865 4.340 0.000 0.000 0.261 107 Q C -1.356 174.655 176.000 0.019 0.000 0.985 107 Q CA -0.594 55.213 55.803 0.006 0.000 0.873 107 Q CB 2.232 31.023 28.738 0.089 0.000 1.306 107 Q HN 0.875 nan 8.270 nan 0.000 0.447 108 D N 1.589 121.997 120.400 0.013 0.000 2.278 108 D HA 0.133 4.773 4.640 0.000 0.000 0.245 108 D C 0.220 176.539 176.300 0.030 0.000 1.052 108 D CA -0.478 53.536 54.000 0.024 0.000 0.834 108 D CB 1.644 42.455 40.800 0.017 0.000 1.194 108 D HN 0.321 nan 8.370 nan 0.000 0.481 109 L N 3.269 124.515 121.223 0.038 0.000 2.275 109 L HA 0.093 4.433 4.340 0.000 0.000 0.215 109 L C 2.223 179.109 176.870 0.025 0.000 1.119 109 L CA 1.362 56.223 54.840 0.034 0.000 0.790 109 L CB -0.810 41.271 42.059 0.038 0.000 0.919 109 L HN 0.654 nan 8.230 nan 0.000 0.443 110 G N -2.014 106.800 108.800 0.025 0.000 2.985 110 G HA2 0.011 3.971 3.960 0.000 0.000 0.209 110 G HA3 0.011 3.971 3.960 0.000 0.000 0.209 110 G C 0.650 175.559 174.900 0.014 0.000 1.165 110 G CA 0.745 45.856 45.100 0.019 0.000 0.776 110 G HN 0.399 nan 8.290 nan 0.000 0.541 111 T N -1.556 113.006 114.554 0.013 0.000 2.863 111 T HA 0.609 4.959 4.350 0.000 0.000 0.285 111 T C 0.040 174.744 174.700 0.007 0.000 1.009 111 T CA -0.474 61.630 62.100 0.007 0.000 0.989 111 T CB 2.005 70.874 68.868 0.003 0.000 1.004 111 T HN -0.089 nan 8.240 nan 0.000 0.455 112 S N 1.924 117.626 115.700 0.004 0.000 2.600 112 S HA 0.648 5.118 4.470 0.000 0.000 0.265 112 S C 1.126 175.727 174.600 -0.000 0.000 1.325 112 S CA 0.372 58.574 58.200 0.003 0.000 1.002 112 S CB 0.077 63.279 63.200 0.002 0.000 0.921 112 S HN 1.739 nan 8.310 nan 0.000 0.554 113 G N 1.221 110.021 108.800 0.001 0.000 2.693 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 113 G C 0.022 174.920 174.900 -0.003 0.000 1.354 113 G CA -0.149 44.949 45.100 -0.003 0.000 0.873 113 G HN 0.893 nan 8.290 nan 0.000 0.562 114 S N 0.201 115.892 115.700 -0.014 0.000 2.741 114 S HA 0.259 4.730 4.470 0.000 0.000 0.247 114 S C 0.805 175.362 174.600 -0.072 0.000 1.050 114 S CA 0.339 58.524 58.200 -0.024 0.000 1.025 114 S CB 0.163 63.355 63.200 -0.012 0.000 0.897 114 S HN 0.867 nan 8.310 nan 0.000 0.508 115 R N 1.315 121.777 120.500 -0.062 0.000 2.679 115 R HA 0.349 4.689 4.340 0.000 0.000 0.268 115 R C -0.774 175.440 176.300 -0.143 0.000 1.044 115 R CA -0.108 55.943 56.100 -0.082 0.000 1.105 115 R CB 0.240 30.512 30.300 -0.046 0.000 0.989 115 R HN 0.187 nan 8.270 nan 0.000 0.447 116 L N 2.153 123.261 121.223 -0.193 0.000 2.322 116 L HA 0.337 4.677 4.340 0.000 0.000 0.279 116 L C -0.166 176.570 176.870 -0.224 0.000 1.036 116 L CA -0.762 53.874 54.840 -0.339 0.000 0.807 116 L CB 2.185 43.865 42.059 -0.632 0.000 1.226 116 L HN 0.762 nan 8.230 nan 0.000 0.433 117 T N 2.363 116.772 114.554 -0.242 0.000 2.772 117 T HA 0.488 4.839 4.350 0.000 0.000 0.288 117 T C -0.446 174.140 174.700 -0.189 0.000 0.994 117 T CA -0.279 61.753 62.100 -0.114 0.000 0.951 117 T CB 0.366 69.200 68.868 -0.057 0.000 0.933 117 T HN 0.075 nan 8.240 nan 0.000 0.447 118 F N 1.503 121.407 119.950 -0.076 0.000 2.377 118 F HA 0.594 5.121 4.527 0.000 0.000 0.328 118 F C 1.381 177.147 175.800 -0.057 0.000 1.094 118 F CA -0.301 57.651 58.000 -0.079 0.000 1.093 118 F CB 0.900 39.846 39.000 -0.091 0.000 1.214 118 F HN 0.651 nan 8.300 nan 0.000 0.518 119 G N 0.702 109.585 108.800 0.138 0.000 2.588 119 G HA2 0.178 4.138 3.960 0.000 0.000 0.278 119 G HA3 0.178 4.138 3.960 0.000 0.000 0.278 119 G C 0.340 175.308 174.900 0.114 0.000 1.307 119 G CA -0.427 44.725 45.100 0.088 0.000 1.016 119 G HN 0.728 nan 8.290 nan 0.000 0.503 120 E N -0.291 119.955 120.200 0.077 0.000 2.474 120 E HA 0.254 4.604 4.350 0.000 0.000 0.194 120 E C 1.211 177.854 176.600 0.071 0.000 1.041 120 E CA 0.538 56.973 56.400 0.059 0.000 0.874 120 E CB 0.266 29.992 29.700 0.043 0.000 0.914 120 E HN 0.899 nan 8.360 nan 0.000 0.498 121 G N 1.079 109.944 108.800 0.108 0.000 2.699 121 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 121 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 121 G C -0.419 174.580 174.900 0.164 0.000 1.301 121 G CA -0.583 44.608 45.100 0.152 0.000 0.816 121 G HN 0.028 nan 8.290 nan 0.000 0.595 122 T N 2.116 116.809 114.554 0.232 0.000 2.809 122 T HA 0.450 4.800 4.350 0.000 0.000 0.296 122 T C 0.188 175.020 174.700 0.219 0.000 1.015 122 T CA -0.352 61.878 62.100 0.216 0.000 0.954 122 T CB 1.501 70.517 68.868 0.247 0.000 0.950 122 T HN 0.638 nan 8.240 nan 0.000 0.450 123 Q N 3.947 123.836 119.800 0.147 0.000 2.344 123 Q HA 0.239 4.580 4.340 0.000 0.000 0.253 123 Q C -1.043 175.039 176.000 0.135 0.000 1.050 123 Q CA -0.508 55.369 55.803 0.123 0.000 0.912 123 Q CB 0.363 29.148 28.738 0.078 0.000 1.258 123 Q HN 0.571 nan 8.270 nan 0.000 0.443 124 L N 4.337 125.670 121.223 0.183 0.000 2.282 124 L HA 0.471 4.812 4.340 0.000 0.000 0.288 124 L C -0.940 176.006 176.870 0.128 0.000 1.033 124 L CA 0.194 55.138 54.840 0.172 0.000 0.807 124 L CB 1.788 43.997 42.059 0.251 0.000 1.209 124 L HN 0.387 nan 8.230 nan 0.000 0.423 125 T N 4.638 119.245 114.554 0.090 0.000 2.792 125 T HA 0.507 4.857 4.350 0.000 0.000 0.280 125 T C -0.625 174.109 174.700 0.057 0.000 0.990 125 T CA -0.424 61.718 62.100 0.070 0.000 0.960 125 T CB 1.465 70.367 68.868 0.057 0.000 0.939 125 T HN 0.341 nan 8.240 nan 0.000 0.439 126 V N 4.083 124.028 119.914 0.051 0.000 2.333 126 V HA 0.300 4.420 4.120 0.000 0.000 0.274 126 V C 0.422 176.530 176.094 0.023 0.000 1.028 126 V CA -0.980 61.341 62.300 0.035 0.000 0.851 126 V CB 0.804 32.647 31.823 0.033 0.000 1.000 126 V HN 0.766 nan 8.190 nan 0.000 0.456 127 N N 8.030 126.742 118.700 0.019 0.000 2.416 127 N HA 0.205 4.945 4.740 0.000 0.000 0.265 127 N C -2.330 173.178 175.510 -0.003 0.000 1.195 127 N CA -1.340 51.718 53.050 0.013 0.000 0.943 127 N CB 0.866 39.364 38.487 0.019 0.000 1.115 127 N HN 0.359 nan 8.380 nan 0.000 0.481 128 P HA 0.038 nan 4.420 nan 0.000 0.271 128 P C -0.825 176.447 177.300 -0.047 0.000 1.216 128 P CA -0.046 63.031 63.100 -0.039 0.000 0.776 128 P CB 0.633 32.295 31.700 -0.063 0.000 0.881 129 N N 1.878 120.549 118.700 -0.048 0.000 2.492 129 N HA 0.155 4.895 4.740 0.000 0.000 0.260 129 N C -0.161 175.297 175.510 -0.087 0.000 1.215 129 N CA -0.296 52.723 53.050 -0.052 0.000 0.923 129 N CB 0.303 38.765 38.487 -0.042 0.000 1.092 129 N HN 0.328 nan 8.380 nan 0.000 0.448 130 I N 2.808 123.326 120.570 -0.088 0.000 2.354 130 I HA 0.090 4.260 4.170 0.000 0.000 0.286 130 I C 0.986 177.046 176.117 -0.096 0.000 1.007 130 I CA -0.374 60.848 61.300 -0.129 0.000 1.167 130 I CB 1.532 39.446 38.000 -0.143 0.000 1.320 130 I HN 0.567 nan 8.210 nan 0.000 0.458 131 Q N 4.660 124.397 119.800 -0.106 0.000 1.993 131 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 131 Q C 0.081 176.060 176.000 -0.035 0.000 0.984 131 Q CA 1.680 57.448 55.803 -0.058 0.000 0.837 131 Q CB -0.045 28.665 28.738 -0.046 0.000 0.902 131 Q HN 0.606 nan 8.270 nan 0.000 0.423 132 N N 1.304 119.983 118.700 -0.035 0.000 2.762 132 N HA 0.245 4.985 4.740 0.000 0.000 0.252 132 N C -2.713 172.796 175.510 -0.001 0.000 1.269 132 N CA -0.919 52.132 53.050 0.003 0.000 0.799 132 N CB 1.370 39.883 38.487 0.044 0.000 1.173 132 N HN 0.016 nan 8.380 nan 0.000 0.516 133 P HA 0.119 nan 4.420 nan 0.000 0.271 133 P C -0.631 176.679 177.300 0.017 0.000 1.220 133 P CA 0.088 63.175 63.100 -0.021 0.000 0.768 133 P CB 0.935 32.630 31.700 -0.007 0.000 0.848 134 D N 3.081 123.497 120.400 0.027 0.000 2.886 134 D HA 0.186 4.826 4.640 0.000 0.000 0.355 134 D C -2.345 173.998 176.300 0.071 0.000 1.274 134 D CA -2.178 51.857 54.000 0.057 0.000 0.836 134 D CB 0.199 41.048 40.800 0.083 0.000 1.109 134 D HN 0.173 nan 8.370 nan 0.000 0.488 135 P HA 0.261 nan 4.420 nan 0.000 0.261 135 P C -0.799 176.550 177.300 0.082 0.000 1.183 135 P CA 0.036 63.205 63.100 0.114 0.000 0.761 135 P CB 1.073 32.895 31.700 0.203 0.000 0.785 136 A N 3.352 126.176 122.820 0.007 0.000 2.594 136 A HA 0.565 4.885 4.320 0.000 0.000 0.295 136 A C -1.282 176.034 177.584 -0.446 0.000 1.071 136 A CA -0.601 51.240 52.037 -0.326 0.000 0.685 136 A CB 1.567 20.315 19.000 -0.419 0.000 1.285 136 A HN 0.246 nan 8.150 nan 0.000 0.405 137 V N 2.317 121.797 119.914 -0.724 0.000 2.350 137 V HA 0.489 4.609 4.120 0.000 0.000 0.285 137 V C -1.271 174.580 176.094 -0.405 0.000 1.014 137 V CA -0.285 61.767 62.300 -0.413 0.000 0.831 137 V CB 0.358 32.027 31.823 -0.257 0.000 1.000 137 V HN 0.720 nan 8.190 nan 0.000 0.433 138 Y N 2.084 122.434 120.300 0.084 0.000 2.487 138 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 138 Y C 0.328 176.298 175.900 0.117 0.000 1.076 138 Y CA -0.933 57.209 58.100 0.071 0.000 1.115 138 Y CB 1.425 39.927 38.460 0.071 0.000 1.235 138 Y HN 0.519 nan 8.280 nan 0.000 0.468 139 Q N 2.152 122.109 119.800 0.261 0.000 2.314 139 Q HA 0.537 4.877 4.340 0.000 0.000 0.259 139 Q C -1.920 174.179 176.000 0.164 0.000 0.951 139 Q CA -0.730 55.190 55.803 0.194 0.000 0.909 139 Q CB 0.785 29.605 28.738 0.138 0.000 1.236 139 Q HN 0.634 nan 8.270 nan 0.000 0.444 140 L N 3.499 124.817 121.223 0.158 0.000 2.325 140 L HA 0.564 4.904 4.340 0.000 0.000 0.278 140 L C -0.218 176.706 176.870 0.091 0.000 1.023 140 L CA -0.269 54.637 54.840 0.110 0.000 0.811 140 L CB 1.748 43.871 42.059 0.107 0.000 1.249 140 L HN 0.554 nan 8.230 nan 0.000 0.431 141 R N 0.582 121.119 120.500 0.061 0.000 2.562 141 R HA 0.324 4.664 4.340 0.000 0.000 0.298 141 R C -1.084 175.234 176.300 0.030 0.000 0.961 141 R CA -1.117 55.013 56.100 0.050 0.000 0.881 141 R CB 1.629 31.956 30.300 0.046 0.000 1.159 141 R HN 0.548 nan 8.270 nan 0.000 0.450 142 D N 0.926 121.340 120.400 0.023 0.000 2.525 142 D HA -0.084 4.556 4.640 0.000 0.000 0.235 142 D C 0.960 177.263 176.300 0.005 0.000 1.137 142 D CA 0.511 54.514 54.000 0.005 0.000 0.868 142 D CB 1.034 41.834 40.800 0.001 0.000 1.180 142 D HN 0.537 nan 8.370 nan 0.000 0.465 143 S N 3.210 118.908 115.700 -0.003 0.000 2.436 143 S HA -0.107 4.363 4.470 0.000 0.000 0.228 143 S C 1.713 176.312 174.600 -0.002 0.000 1.014 143 S CA 0.539 58.737 58.200 -0.003 0.000 0.950 143 S CB -0.058 63.138 63.200 -0.007 0.000 0.784 143 S HN 0.538 nan 8.310 nan 0.000 0.504 144 K N 1.095 121.493 120.400 -0.004 0.000 1.973 144 K HA 0.029 4.349 4.320 0.000 0.000 0.212 144 K C 0.980 177.580 176.600 0.000 0.000 1.047 144 K CA 1.424 57.709 56.287 -0.004 0.000 0.937 144 K CB -0.128 32.368 32.500 -0.007 0.000 0.721 144 K HN 0.401 nan 8.250 nan 0.000 0.440 145 S N -2.130 113.572 115.700 0.004 0.000 2.656 145 S HA 0.294 4.764 4.470 0.000 0.000 0.273 145 S C -1.530 173.076 174.600 0.009 0.000 1.168 145 S CA -0.772 57.431 58.200 0.005 0.000 0.817 145 S CB 1.904 65.109 63.200 0.008 0.000 1.146 145 S HN 0.027 nan 8.310 nan 0.000 0.475 146 S N 1.420 117.127 115.700 0.013 0.000 2.128 146 S HA 0.407 4.877 4.470 0.000 0.000 0.157 146 S C -1.211 173.404 174.600 0.025 0.000 1.650 146 S CA -0.258 57.952 58.200 0.017 0.000 1.269 146 S CB -0.804 62.405 63.200 0.015 0.000 1.227 146 S HN 0.698 nan 8.310 nan 0.000 0.405 147 D N 0.909 121.326 120.400 0.028 0.000 3.012 147 D HA -0.151 4.489 4.640 0.000 0.000 0.222 147 D C -0.134 176.196 176.300 0.049 0.000 1.167 147 D CA 1.176 55.199 54.000 0.037 0.000 0.854 147 D CB -1.092 39.730 40.800 0.037 0.000 1.107 147 D HN 0.544 nan 8.370 nan 0.000 0.421 148 K N 0.249 120.675 120.400 0.044 0.000 2.185 148 K HA 0.534 4.854 4.320 0.000 0.000 0.271 148 K C 0.616 177.257 176.600 0.069 0.000 1.013 148 K CA -0.151 56.170 56.287 0.056 0.000 0.943 148 K CB 1.317 33.836 32.500 0.032 0.000 0.998 148 K HN 0.179 nan 8.250 nan 0.000 0.468 149 S N 0.511 116.274 115.700 0.105 0.000 2.618 149 S HA 0.641 5.111 4.470 0.000 0.000 0.277 149 S C -1.283 173.427 174.600 0.184 0.000 1.138 149 S CA -0.830 57.448 58.200 0.130 0.000 0.844 149 S CB 1.705 64.992 63.200 0.144 0.000 1.127 149 S HN 0.235 nan 8.310 nan 0.000 0.474 150 V N 0.529 120.560 119.914 0.196 0.000 3.007 150 V HA 0.607 4.727 4.120 0.000 0.000 0.311 150 V C -0.887 175.388 176.094 0.302 0.000 1.120 150 V CA -0.624 61.835 62.300 0.265 0.000 0.980 150 V CB 2.011 33.929 31.823 0.159 0.000 1.033 150 V HN 1.228 nan 8.190 nan 0.000 0.429 151 c N 4.455 123.288 118.600 0.389 0.000 2.322 151 c HA 0.702 5.272 4.570 0.000 0.000 0.324 151 c C -0.292 174.120 174.090 0.536 0.000 1.284 151 c CA -0.703 55.864 56.329 0.398 0.000 1.606 151 c CB 0.640 43.343 42.510 0.321 0.000 2.251 151 c HN 0.664 nan 8.230 nan 0.000 0.502 152 L N 4.429 125.937 121.223 0.474 0.000 2.316 152 L HA 0.580 4.920 4.340 0.000 0.000 0.280 152 L C -0.845 176.230 176.870 0.342 0.000 1.006 152 L CA -0.183 54.920 54.840 0.438 0.000 0.836 152 L CB 0.378 42.637 42.059 0.335 0.000 1.221 152 L HN 0.619 nan 8.230 nan 0.000 0.418 153 F N 4.795 124.706 119.950 -0.066 0.000 2.413 153 F HA 0.610 5.137 4.527 0.000 0.000 0.359 153 F C 0.055 175.872 175.800 0.029 0.000 1.122 153 F CA -0.125 57.646 58.000 -0.382 0.000 1.160 153 F CB 0.645 38.844 39.000 -1.335 0.000 1.146 153 F HN 0.581 nan 8.300 nan 0.000 0.514 154 T N 3.810 118.353 114.554 -0.018 0.000 2.901 154 T HA 0.409 4.759 4.350 0.000 0.000 0.293 154 T C -0.676 173.859 174.700 -0.275 0.000 1.084 154 T CA -0.338 61.658 62.100 -0.174 0.000 1.008 154 T CB 1.028 69.928 68.868 0.053 0.000 1.170 154 T HN 0.547 nan 8.240 nan 0.000 0.509 155 D N 0.195 120.338 120.400 -0.428 0.000 3.076 155 D HA -0.137 4.503 4.640 0.000 0.000 0.218 155 D C -0.074 176.045 176.300 -0.301 0.000 1.156 155 D CA 1.326 55.151 54.000 -0.291 0.000 0.921 155 D CB -2.197 38.591 40.800 -0.019 0.000 1.113 155 D HN 0.504 nan 8.370 nan 0.000 0.418 156 F N 0.777 120.519 119.950 -0.348 0.000 2.406 156 F HA 0.459 4.986 4.527 0.000 0.000 0.327 156 F C 1.220 176.904 175.800 -0.192 0.000 1.153 156 F CA -1.326 56.492 58.000 -0.305 0.000 1.218 156 F CB 0.385 39.064 39.000 -0.534 0.000 1.215 156 F HN -0.161 nan 8.300 nan 0.000 0.570 157 D N -0.121 120.348 120.400 0.115 0.000 2.393 157 D HA 0.138 4.778 4.640 0.000 0.000 0.246 157 D C 1.173 177.529 176.300 0.092 0.000 1.275 157 D CA -0.004 54.023 54.000 0.046 0.000 0.979 157 D CB 0.312 41.138 40.800 0.044 0.000 1.101 157 D HN 0.609 nan 8.370 nan 0.000 0.505 158 S N -1.548 114.172 115.700 0.035 0.000 2.447 158 S HA -0.181 4.289 4.470 0.000 0.000 0.233 158 S C 1.477 176.117 174.600 0.067 0.000 1.006 158 S CA 0.532 58.756 58.200 0.040 0.000 0.957 158 S CB -0.340 62.863 63.200 0.005 0.000 0.773 158 S HN 0.493 nan 8.310 nan 0.000 0.507 159 Q N 1.598 121.437 119.800 0.065 0.000 2.384 159 Q HA 0.111 4.451 4.340 0.000 0.000 0.207 159 Q C 0.635 176.665 176.000 0.050 0.000 0.904 159 Q CA 0.650 56.483 55.803 0.051 0.000 0.933 159 Q CB 0.503 29.264 28.738 0.037 0.000 1.077 159 Q HN 0.789 nan 8.270 nan 0.000 0.522 160 T N -0.558 114.034 114.554 0.063 0.000 2.856 160 T HA 0.476 4.826 4.350 0.000 0.000 0.292 160 T C -0.118 174.540 174.700 -0.070 0.000 0.980 160 T CA -0.560 61.540 62.100 -0.001 0.000 1.091 160 T CB 1.219 70.076 68.868 -0.019 0.000 0.936 160 T HN -0.131 nan 8.240 nan 0.000 0.503 161 N N 1.365 120.023 118.700 -0.070 0.000 2.265 161 N HA 0.560 5.300 4.740 0.000 0.000 0.300 161 N C -1.366 174.110 175.510 -0.056 0.000 1.148 161 N CA -0.721 52.293 53.050 -0.061 0.000 0.772 161 N CB 2.256 40.748 38.487 0.009 0.000 1.434 161 N HN 0.562 nan 8.380 nan 0.000 0.481 162 V N 1.556 121.460 119.914 -0.017 0.000 2.348 162 V HA 0.344 4.465 4.120 0.000 0.000 0.270 162 V C -0.029 176.122 176.094 0.096 0.000 1.037 162 V CA -0.434 61.907 62.300 0.068 0.000 0.872 162 V CB 0.712 32.619 31.823 0.141 0.000 1.002 162 V HN 0.644 nan 8.190 nan 0.000 0.464 163 S N 4.260 120.014 115.700 0.088 0.000 2.580 163 S HA 0.294 4.765 4.470 0.000 0.000 0.274 163 S C 0.103 174.743 174.600 0.066 0.000 1.329 163 S CA -0.542 57.696 58.200 0.063 0.000 1.036 163 S CB 0.896 64.120 63.200 0.039 0.000 0.919 163 S HN 0.679 nan 8.310 nan 0.000 0.515 164 Q N 1.284 121.108 119.800 0.040 0.000 2.368 164 Q HA 0.232 4.572 4.340 0.000 0.000 0.237 164 Q C 0.112 176.104 176.000 -0.014 0.000 0.987 164 Q CA 0.060 55.873 55.803 0.017 0.000 0.896 164 Q CB 1.296 30.041 28.738 0.011 0.000 1.241 164 Q HN 0.628 nan 8.270 nan 0.000 0.485 165 S N 0.876 116.545 115.700 -0.052 0.000 2.508 165 S HA 0.187 4.657 4.470 0.000 0.000 0.284 165 S C 0.765 175.313 174.600 -0.087 0.000 1.192 165 S CA -0.524 57.628 58.200 -0.081 0.000 1.070 165 S CB 0.504 63.624 63.200 -0.132 0.000 1.004 165 S HN 0.348 nan 8.310 nan 0.000 0.493 166 K N 1.912 122.268 120.400 -0.075 0.000 2.296 166 K HA 0.047 4.367 4.320 0.000 0.000 0.200 166 K C 0.103 176.644 176.600 -0.098 0.000 1.048 166 K CA 0.260 56.504 56.287 -0.072 0.000 0.966 166 K CB -0.249 32.220 32.500 -0.052 0.000 0.754 166 K HN 0.611 nan 8.250 nan 0.000 0.466 167 D N 0.944 121.270 120.400 -0.124 0.000 2.401 167 D HA 0.030 4.671 4.640 0.000 0.000 0.254 167 D C 0.382 176.539 176.300 -0.239 0.000 1.192 167 D CA 0.267 54.170 54.000 -0.162 0.000 0.885 167 D CB 1.074 41.775 40.800 -0.165 0.000 1.147 167 D HN -0.094 nan 8.370 nan 0.000 0.478 168 S N 2.567 118.136 115.700 -0.219 0.000 2.481 168 S HA -0.082 4.388 4.470 0.000 0.000 0.231 168 S C 0.901 175.237 174.600 -0.439 0.000 0.996 168 S CA 0.333 58.381 58.200 -0.252 0.000 0.942 168 S CB 0.255 63.370 63.200 -0.142 0.000 0.768 168 S HN 0.543 nan 8.310 nan 0.000 0.520 169 D N 0.981 121.115 120.400 -0.444 0.000 2.339 169 D HA 0.145 4.786 4.640 0.000 0.000 0.217 169 D C -0.131 175.649 176.300 -0.866 0.000 1.050 169 D CA 0.302 53.971 54.000 -0.552 0.000 0.856 169 D CB 0.464 41.087 40.800 -0.296 0.000 0.922 169 D HN 0.175 nan 8.370 nan 0.000 0.518 170 V N 1.500 120.893 119.914 -0.869 0.000 2.417 170 V HA 0.248 4.369 4.120 0.000 0.000 0.291 170 V C -0.867 174.629 176.094 -0.996 0.000 1.024 170 V CA -0.798 60.967 62.300 -0.892 0.000 0.861 170 V CB 1.117 32.645 31.823 -0.492 0.000 0.985 170 V HN -0.053 nan 8.190 nan 0.000 0.436 171 Y N 4.996 124.822 120.300 -0.790 0.000 2.328 171 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 171 Y C 0.027 175.504 175.900 -0.705 0.000 0.966 171 Y CA -0.829 56.720 58.100 -0.918 0.000 1.136 171 Y CB 1.388 38.823 38.460 -1.708 0.000 1.170 171 Y HN 0.421 nan 8.280 nan 0.000 0.470 172 I N 3.364 123.815 120.570 -0.200 0.000 2.466 172 I HA 0.313 4.483 4.170 0.000 0.000 0.289 172 I C -0.005 176.198 176.117 0.145 0.000 1.026 172 I CA -0.861 60.448 61.300 0.015 0.000 1.078 172 I CB 2.285 40.291 38.000 0.011 0.000 1.249 172 I HN 0.653 nan 8.210 nan 0.000 0.429 173 T N 0.577 115.304 114.554 0.290 0.000 2.816 173 T HA 0.279 4.629 4.350 0.000 0.000 0.282 173 T C 0.025 174.873 174.700 0.248 0.000 0.993 173 T CA -0.717 61.551 62.100 0.280 0.000 0.994 173 T CB 1.349 70.415 68.868 0.330 0.000 1.025 173 T HN 0.334 nan 8.240 nan 0.000 0.529 174 D N 0.826 121.343 120.400 0.195 0.000 2.360 174 D HA 0.138 4.778 4.640 0.000 0.000 0.242 174 D C 0.491 176.911 176.300 0.200 0.000 1.184 174 D CA -0.294 53.809 54.000 0.173 0.000 0.930 174 D CB 0.730 41.607 40.800 0.129 0.000 1.161 174 D HN 0.725 nan 8.370 nan 0.000 0.447 175 K N -0.206 120.313 120.400 0.198 0.000 2.355 175 K HA 0.160 4.481 4.320 0.000 0.000 0.270 175 K C -0.878 175.810 176.600 0.146 0.000 1.003 175 K CA -0.290 56.143 56.287 0.243 0.000 0.957 175 K CB 0.662 33.348 32.500 0.310 0.000 0.939 175 K HN 0.306 nan 8.250 nan 0.000 0.482 176 C N 3.583 122.941 119.300 0.096 0.000 2.642 176 C HA 0.340 4.800 4.460 0.000 0.000 0.344 176 C C -0.985 173.983 174.990 -0.036 0.000 1.110 176 C CA -0.754 58.288 59.018 0.039 0.000 1.298 176 C CB 1.314 29.090 27.740 0.061 0.000 1.827 176 C HN 0.738 nan 8.230 nan 0.000 0.467 177 V N 7.688 127.576 119.914 -0.044 0.000 2.364 177 V HA 0.599 4.719 4.120 0.000 0.000 0.272 177 V C -0.701 175.356 176.094 -0.063 0.000 1.036 177 V CA -0.161 62.085 62.300 -0.090 0.000 0.880 177 V CB 1.004 32.772 31.823 -0.092 0.000 0.991 177 V HN 0.753 nan 8.190 nan 0.000 0.460 178 L N 6.268 127.447 121.223 -0.073 0.000 2.307 178 L HA 0.572 4.912 4.340 0.000 0.000 0.282 178 L C -0.020 176.830 176.870 -0.034 0.000 1.051 178 L CA 0.072 54.894 54.840 -0.030 0.000 0.804 178 L CB 1.121 43.181 42.059 0.001 0.000 1.197 178 L HN 0.553 nan 8.230 nan 0.000 0.431 179 D N 3.242 123.638 120.400 -0.006 0.000 2.453 179 D HA 0.339 4.979 4.640 0.000 0.000 0.238 179 D C -0.575 175.753 176.300 0.046 0.000 1.088 179 D CA -0.261 53.740 54.000 0.002 0.000 0.854 179 D CB 0.909 41.703 40.800 -0.009 0.000 1.076 179 D HN 0.393 nan 8.370 nan 0.000 0.533 180 M N 4.753 124.417 119.600 0.106 0.000 3.422 180 M HA 0.173 4.653 4.480 0.000 0.000 0.248 180 M C 1.526 177.879 176.300 0.089 0.000 1.433 180 M CA -0.498 54.872 55.300 0.116 0.000 1.592 180 M CB 0.541 33.251 32.600 0.184 0.000 1.078 180 M HN 0.107 nan 8.290 nan 0.000 0.578 181 R N -0.342 120.189 120.500 0.051 0.000 2.154 181 R HA -0.167 4.173 4.340 0.000 0.000 0.248 181 R C 2.160 178.481 176.300 0.034 0.000 1.155 181 R CA 1.548 57.669 56.100 0.035 0.000 0.979 181 R CB -0.969 29.344 30.300 0.022 0.000 0.869 181 R HN 0.517 nan 8.270 nan 0.000 0.452 182 S N 1.203 116.922 115.700 0.031 0.000 2.383 182 S HA -0.110 4.360 4.470 0.000 0.000 0.229 182 S C 1.559 176.172 174.600 0.022 0.000 1.030 182 S CA 1.529 59.740 58.200 0.020 0.000 1.002 182 S CB 0.027 63.233 63.200 0.010 0.000 0.829 182 S HN 0.462 nan 8.310 nan 0.000 0.467 183 M N 0.010 119.633 119.600 0.039 0.000 2.911 183 M HA 0.437 4.917 4.480 0.000 0.000 0.381 183 M C -0.236 176.121 176.300 0.095 0.000 1.287 183 M CA -0.273 55.052 55.300 0.042 0.000 0.858 183 M CB 0.230 32.831 32.600 0.002 0.000 1.385 183 M HN -0.081 nan 8.290 nan 0.000 0.504 184 D N 2.527 122.977 120.400 0.084 0.000 2.755 184 D HA -0.250 4.390 4.640 0.000 0.000 0.227 184 D C -1.477 174.907 176.300 0.141 0.000 1.211 184 D CA 1.186 55.235 54.000 0.080 0.000 0.663 184 D CB -0.645 40.185 40.800 0.050 0.000 0.983 184 D HN 0.630 nan 8.370 nan 0.000 0.407 185 F N 0.811 120.746 119.950 -0.025 0.000 2.579 185 F HA 0.422 4.949 4.527 0.000 0.000 0.325 185 F C -0.584 175.192 175.800 -0.040 0.000 1.162 185 F CA -0.885 57.096 58.000 -0.032 0.000 0.946 185 F CB 0.992 39.973 39.000 -0.032 0.000 1.211 185 F HN -0.209 nan 8.300 nan 0.000 0.447 186 K N 3.565 123.626 120.400 -0.565 0.000 2.123 186 K HA 0.800 5.120 4.320 0.000 0.000 0.248 186 K C -0.925 175.146 176.600 -0.882 0.000 0.969 186 K CA -0.965 55.024 56.287 -0.498 0.000 0.882 186 K CB 1.933 34.253 32.500 -0.299 0.000 1.080 186 K HN 0.616 nan 8.250 nan 0.000 0.441 187 S N 0.462 115.853 115.700 -0.515 0.000 2.533 187 S HA 0.335 4.805 4.470 0.000 0.000 0.271 187 S C -1.095 173.286 174.600 -0.365 0.000 1.143 187 S CA -1.126 56.799 58.200 -0.458 0.000 0.891 187 S CB 0.928 63.973 63.200 -0.258 0.000 1.105 187 S HN 0.647 nan 8.310 nan 0.000 0.468 188 N N 0.863 119.236 118.700 -0.544 0.000 2.493 188 N HA 0.748 5.488 4.740 0.000 0.000 0.275 188 N C -0.600 174.439 175.510 -0.785 0.000 1.186 188 N CA -0.194 52.430 53.050 -0.710 0.000 0.978 188 N CB 1.171 38.959 38.487 -1.166 0.000 1.184 188 N HN 0.913 nan 8.380 nan 0.000 0.487 189 S N -0.431 114.994 115.700 -0.459 0.000 2.567 189 S HA 0.783 5.253 4.470 0.000 0.000 0.270 189 S C -1.595 173.106 174.600 0.168 0.000 1.152 189 S CA -1.026 57.079 58.200 -0.158 0.000 0.835 189 S CB 1.410 64.579 63.200 -0.052 0.000 1.115 189 S HN 0.665 nan 8.310 nan 0.000 0.459 190 A N 0.956 123.955 122.820 0.298 0.000 2.498 190 A HA 0.890 5.210 4.320 0.000 0.000 0.298 190 A C -1.198 176.689 177.584 0.505 0.000 1.075 190 A CA -0.858 51.408 52.037 0.382 0.000 0.714 190 A CB 1.749 21.005 19.000 0.426 0.000 1.299 190 A HN 1.327 nan 8.150 nan 0.000 0.407 191 V N 0.343 120.590 119.914 0.555 0.000 2.628 191 V HA 0.821 4.941 4.120 0.000 0.000 0.306 191 V C 0.224 176.710 176.094 0.654 0.000 1.045 191 V CA -0.118 62.546 62.300 0.607 0.000 0.905 191 V CB 1.644 33.731 31.823 0.440 0.000 0.997 191 V HN 1.499 nan 8.190 nan 0.000 0.436 192 A N 4.141 127.308 122.820 0.577 0.000 2.393 192 A HA 0.959 5.279 4.320 0.000 0.000 0.306 192 A C -1.368 176.556 177.584 0.568 0.000 1.050 192 A CA -0.579 51.650 52.037 0.319 0.000 0.724 192 A CB 1.321 20.141 19.000 -0.300 0.000 1.248 192 A HN 1.306 nan 8.150 nan 0.000 0.424 193 W N 0.985 122.355 121.300 0.117 0.000 3.118 193 W HA 0.787 5.447 4.660 0.000 0.000 0.328 193 W C -0.871 175.451 176.519 -0.329 0.000 1.239 193 W CA -0.591 56.765 57.345 0.019 0.000 1.176 193 W CB 1.214 30.730 29.460 0.093 0.000 1.433 193 W HN 0.887 nan 8.180 nan 0.000 0.562 194 S N 1.091 116.475 115.700 -0.528 0.000 2.548 194 S HA 0.230 4.700 4.470 0.000 0.000 0.276 194 S C 0.200 174.692 174.600 -0.180 0.000 1.129 194 S CA -0.579 57.205 58.200 -0.693 0.000 0.931 194 S CB 0.838 63.154 63.200 -1.473 0.000 1.068 194 S HN 0.625 nan 8.310 nan 0.000 0.480 195 N N 3.201 121.872 118.700 -0.048 0.000 2.521 195 N HA 0.070 4.810 4.740 0.000 0.000 0.188 195 N C -0.086 175.436 175.510 0.021 0.000 1.146 195 N CA 0.173 53.264 53.050 0.068 0.000 0.893 195 N CB -0.571 37.995 38.487 0.132 0.000 0.975 195 N HN 0.799 nan 8.380 nan 0.000 0.451 196 K N -3.373 117.009 120.400 -0.030 0.000 2.736 196 K HA 0.414 4.734 4.320 0.000 0.000 0.290 196 K C -0.998 175.607 176.600 0.008 0.000 1.033 196 K CA -0.756 55.531 56.287 0.000 0.000 0.852 196 K CB 0.784 33.283 32.500 -0.003 0.000 1.494 196 K HN -0.120 nan 8.250 nan 0.000 0.378 197 S N 0.583 116.304 115.700 0.036 0.000 3.465 197 S HA -0.154 4.316 4.470 0.000 0.000 0.849 197 S C -0.977 173.677 174.600 0.090 0.000 1.200 197 S CA 0.779 59.006 58.200 0.044 0.000 0.947 197 S CB -0.721 62.489 63.200 0.018 0.000 0.609 197 S HN 1.115 nan 8.310 nan 0.000 0.300 198 D N 1.432 121.874 120.400 0.069 0.000 5.015 198 D HA 0.013 4.653 4.640 0.000 0.000 0.263 198 D C -0.411 175.964 176.300 0.125 0.000 1.515 198 D CA 0.759 54.801 54.000 0.070 0.000 1.364 198 D CB -0.892 39.924 40.800 0.027 0.000 1.351 198 D HN 0.444 nan 8.370 nan 0.000 0.750 199 F N 1.531 121.469 119.950 -0.019 0.000 2.363 199 F HA 0.526 5.053 4.527 0.000 0.000 0.366 199 F C -0.323 175.472 175.800 -0.008 0.000 1.083 199 F CA -1.289 56.695 58.000 -0.027 0.000 1.176 199 F CB 0.481 39.466 39.000 -0.024 0.000 1.432 199 F HN 0.352 nan 8.300 nan 0.000 0.482 200 A N 3.393 126.011 122.820 -0.337 0.000 2.310 200 A HA 0.349 4.669 4.320 0.000 0.000 0.299 200 A C 0.990 178.282 177.584 -0.488 0.000 1.147 200 A CA -0.493 51.366 52.037 -0.297 0.000 0.818 200 A CB 0.344 19.243 19.000 -0.169 0.000 1.096 200 A HN 0.959 nan 8.150 nan 0.000 0.495 201 c N 1.607 120.032 118.600 -0.293 0.000 2.419 201 c HA -0.034 4.536 4.570 0.000 0.000 0.281 201 c C 2.994 177.056 174.090 -0.047 0.000 1.336 201 c CA 1.175 57.394 56.329 -0.183 0.000 1.770 201 c CB -1.609 40.918 42.510 0.028 0.000 1.929 201 c HN 0.926 nan 8.230 nan 0.000 0.509 202 A N 1.033 123.813 122.820 -0.067 0.000 1.978 202 A HA -0.186 4.134 4.320 0.000 0.000 0.220 202 A C 1.811 179.269 177.584 -0.210 0.000 1.170 202 A CA 1.850 53.810 52.037 -0.130 0.000 0.636 202 A CB -0.353 18.508 19.000 -0.231 0.000 0.810 202 A HN 0.705 nan 8.150 nan 0.000 0.448 203 N N -1.204 117.359 118.700 -0.228 0.000 2.184 203 N HA 0.238 4.978 4.740 0.000 0.000 0.206 203 N C 1.569 176.936 175.510 -0.238 0.000 1.151 203 N CA 0.775 53.694 53.050 -0.218 0.000 0.878 203 N CB 0.186 38.550 38.487 -0.206 0.000 1.014 203 N HN 0.404 nan 8.380 nan 0.000 0.512 204 A N 0.590 123.199 122.820 -0.351 0.000 1.883 204 A HA -0.085 4.235 4.320 0.000 0.000 0.217 204 A C 1.026 178.349 177.584 -0.435 0.000 1.186 204 A CA 1.209 52.944 52.037 -0.503 0.000 0.624 204 A CB -0.669 17.938 19.000 -0.655 0.000 0.822 204 A HN 0.199 nan 8.150 nan 0.000 0.444 205 F N -0.130 119.767 119.950 -0.088 0.000 2.798 205 F HA 0.207 4.734 4.527 0.000 0.000 0.291 205 F C 1.492 177.219 175.800 -0.121 0.000 1.174 205 F CA -0.350 57.584 58.000 -0.110 0.000 1.392 205 F CB -0.454 38.390 39.000 -0.261 0.000 0.966 205 F HN 0.123 nan 8.300 nan 0.000 0.509 206 N N 1.060 119.755 118.700 -0.009 0.000 2.205 206 N HA -0.206 4.534 4.740 0.000 0.000 0.186 206 N C 1.332 176.830 175.510 -0.019 0.000 1.015 206 N CA 1.392 54.422 53.050 -0.032 0.000 0.862 206 N CB -0.255 38.194 38.487 -0.063 0.000 0.986 206 N HN 0.405 nan 8.380 nan 0.000 0.429 207 N N -1.028 117.668 118.700 -0.007 0.000 2.457 207 N HA 0.017 4.757 4.740 0.000 0.000 0.180 207 N C -0.282 175.233 175.510 0.009 0.000 1.050 207 N CA 0.050 53.098 53.050 -0.004 0.000 0.906 207 N CB 0.181 38.664 38.487 -0.007 0.000 0.968 207 N HN 0.052 nan 8.380 nan 0.000 0.445 208 S N 0.788 116.502 115.700 0.024 0.000 2.610 208 S HA 0.301 4.771 4.470 0.000 0.000 0.273 208 S C 0.374 174.973 174.600 -0.002 0.000 1.274 208 S CA -0.587 57.624 58.200 0.019 0.000 1.023 208 S CB 1.431 64.651 63.200 0.034 0.000 0.962 208 S HN 0.080 nan 8.310 nan 0.000 0.523 209 I N 2.406 122.976 120.570 0.001 0.000 2.505 209 I HA 0.152 4.322 4.170 0.000 0.000 0.287 209 I C -0.020 176.096 176.117 -0.002 0.000 1.104 209 I CA 0.324 61.625 61.300 0.002 0.000 1.387 209 I CB 0.013 38.019 38.000 0.010 0.000 1.404 209 I HN 0.486 nan 8.210 nan 0.000 0.528 210 I N 9.143 129.710 120.570 -0.005 0.000 2.377 210 I HA 0.407 4.577 4.170 0.000 0.000 0.293 210 I C -2.125 174.024 176.117 0.054 0.000 0.987 210 I CA -2.230 59.063 61.300 -0.011 0.000 1.185 210 I CB 1.670 39.636 38.000 -0.057 0.000 1.341 210 I HN 0.318 nan 8.210 nan 0.000 0.455 211 P HA 0.017 nan 4.420 nan 0.000 0.264 211 P C -0.143 177.219 177.300 0.103 0.000 1.183 211 P CA 0.240 63.403 63.100 0.105 0.000 0.763 211 P CB 0.441 32.227 31.700 0.143 0.000 0.807 212 E N 1.485 121.736 120.200 0.084 0.000 2.409 212 E HA -0.152 4.198 4.350 0.000 0.000 0.198 212 E C 0.823 177.487 176.600 0.107 0.000 1.024 212 E CA 0.868 57.320 56.400 0.087 0.000 0.861 212 E CB -0.053 29.684 29.700 0.061 0.000 0.788 212 E HN 0.611 nan 8.360 nan 0.000 0.521 213 D N 0.131 120.594 120.400 0.104 0.000 2.340 213 D HA -0.034 4.606 4.640 0.000 0.000 0.217 213 D C 0.071 176.446 176.300 0.125 0.000 1.081 213 D CA 0.011 54.075 54.000 0.106 0.000 0.842 213 D CB -0.120 40.727 40.800 0.078 0.000 0.934 213 D HN -0.232 nan 8.370 nan 0.000 0.511 214 T N 1.767 116.397 114.554 0.126 0.000 2.908 214 T HA -0.002 4.348 4.350 0.000 0.000 0.301 214 T C -0.299 174.401 174.700 -0.000 0.000 1.019 214 T CA -0.173 61.944 62.100 0.029 0.000 1.152 214 T CB 0.132 68.948 68.868 -0.087 0.000 0.966 214 T HN 0.059 nan 8.240 nan 0.000 0.540 215 F N 4.686 124.489 119.950 -0.245 0.000 2.445 215 F HA 0.477 5.005 4.527 0.000 0.000 0.359 215 F C -0.948 174.606 175.800 -0.409 0.000 1.101 215 F CA -1.951 55.938 58.000 -0.183 0.000 1.177 215 F CB -0.094 38.850 39.000 -0.093 0.000 1.110 215 F HN 0.435 nan 8.300 nan 0.000 0.522 216 F N 7.564 127.261 119.950 -0.420 0.000 2.434 216 F HA 0.377 4.904 4.527 0.000 0.000 0.367 216 F C -1.900 173.526 175.800 -0.624 0.000 1.093 216 F CA -1.936 55.785 58.000 -0.465 0.000 1.085 216 F CB 0.529 39.404 39.000 -0.209 0.000 1.322 216 F HN 0.371 nan 8.300 nan 0.000 0.452 217 P HA 0.157 nan 4.420 nan 0.000 0.272 217 P C -0.324 176.918 177.300 -0.096 0.000 1.223 217 P CA -0.089 62.773 63.100 -0.397 0.000 0.784 217 P CB 1.833 33.387 31.700 -0.244 0.000 0.923 218 S N 0.000 115.689 115.700 -0.019 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.207 58.200 0.011 0.000 1.107 218 S CB 0.000 63.214 63.200 0.023 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517