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 1yo6_1_F DATA FIRST_RESID 2 DATA SEQUENCE SPGSVVVTGA NRGIGLGLVQ QLVKDKNIRH IIATARDVEK ATELKSXXDS DATA SEQUENCE RVHVLPLTVT CDKSLDTFVS KVGEIVGSDX XSLLINNAGV LLSYGTNTEP DATA SEQUENCE NRAVIAEQLD VNTTSVVLLT QKLLPLLKNA ASKEXXDQLS VSRAAVITIS DATA SEQUENCE SGLGSITDNT SGSAQFPVLA YRMSKAAINM FGRTLAVDLK DDNVLVVNFC DATA SEQUENCE PGWVXXXXXX XXXXXXXEQS TAELISSFNK LDNSHNGRFF MRNLKPYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 P HA 0.338 nan 4.420 nan 0.000 0.277 3 P C 0.732 178.031 177.300 -0.002 0.000 1.240 3 P CA -0.351 62.753 63.100 0.007 0.000 0.798 3 P CB 0.745 32.457 31.700 0.020 0.000 0.979 4 G N 1.985 110.778 108.800 -0.012 0.000 2.454 4 G HA2 -0.034 3.927 3.960 0.001 0.000 0.214 4 G HA3 -0.034 3.927 3.960 0.001 0.000 0.214 4 G C 0.411 175.291 174.900 -0.033 0.000 1.217 4 G CA 0.546 45.626 45.100 -0.034 0.000 0.799 4 G HN 0.723 nan 8.290 nan 0.000 0.538 5 S N -1.331 114.367 115.700 -0.004 0.000 2.600 5 S HA 0.738 5.209 4.470 0.001 0.000 0.300 5 S C -1.157 173.473 174.600 0.049 0.000 1.087 5 S CA -0.782 57.438 58.200 0.033 0.000 0.965 5 S CB 2.636 65.864 63.200 0.046 0.000 1.089 5 S HN 0.390 nan 8.310 nan 0.000 0.496 6 V N 1.179 121.139 119.914 0.077 0.000 2.733 6 V HA 0.551 4.671 4.120 0.001 0.000 0.306 6 V C -1.032 175.124 176.094 0.104 0.000 1.084 6 V CA -0.705 61.644 62.300 0.081 0.000 0.905 6 V CB 1.802 33.676 31.823 0.085 0.000 1.010 6 V HN 0.844 nan 8.190 nan 0.000 0.424 7 V N 4.836 124.815 119.914 0.109 0.000 2.409 7 V HA 0.537 4.658 4.120 0.001 0.000 0.291 7 V C -0.449 175.727 176.094 0.136 0.000 1.020 7 V CA -0.536 61.858 62.300 0.156 0.000 0.848 7 V CB 2.008 33.956 31.823 0.208 0.000 0.990 7 V HN 0.646 nan 8.190 nan 0.000 0.430 8 V N 4.428 124.417 119.914 0.124 0.000 2.350 8 V HA 0.422 4.542 4.120 0.001 0.000 0.285 8 V C 0.499 176.624 176.094 0.050 0.000 1.014 8 V CA -0.527 61.825 62.300 0.087 0.000 0.831 8 V CB 1.841 33.713 31.823 0.081 0.000 1.000 8 V HN 0.990 nan 8.190 nan 0.000 0.433 9 T N 0.780 115.347 114.554 0.021 0.000 2.882 9 T HA 0.547 4.898 4.350 0.001 0.000 0.287 9 T C 0.966 175.652 174.700 -0.024 0.000 1.014 9 T CA 0.250 62.323 62.100 -0.045 0.000 1.049 9 T CB 1.385 70.213 68.868 -0.067 0.000 1.001 9 T HN 1.878 nan 8.240 nan 0.000 0.525 10 G N 0.429 109.203 108.800 -0.043 0.000 2.370 10 G HA2 0.073 4.034 3.960 0.001 0.000 0.293 10 G HA3 0.073 4.034 3.960 0.001 0.000 0.293 10 G C 0.504 175.408 174.900 0.005 0.000 0.992 10 G CA -0.052 45.038 45.100 -0.016 0.000 1.247 10 G HN 1.548 nan 8.290 nan 0.000 0.505 11 A N 0.442 123.266 122.820 0.006 0.000 2.503 11 A HA 0.349 4.669 4.320 0.001 0.000 0.263 11 A C 1.888 179.484 177.584 0.021 0.000 1.258 11 A CA 0.979 53.029 52.037 0.020 0.000 0.936 11 A CB -0.050 18.967 19.000 0.027 0.000 1.070 11 A HN 0.540 nan 8.150 nan 0.000 0.522 12 N N 0.779 119.490 118.700 0.017 0.000 2.166 12 N HA -0.080 4.661 4.740 0.001 0.000 0.186 12 N C 0.665 176.192 175.510 0.028 0.000 1.019 12 N CA 1.116 54.177 53.050 0.020 0.000 0.856 12 N CB 0.051 38.548 38.487 0.017 0.000 0.993 12 N HN 0.616 nan 8.380 nan 0.000 0.426 13 R N -3.279 117.243 120.500 0.036 0.000 2.829 13 R HA 0.437 4.777 4.340 0.001 0.000 0.267 13 R C 0.307 176.643 176.300 0.060 0.000 1.051 13 R CA -0.406 55.722 56.100 0.047 0.000 0.927 13 R CB 0.315 30.647 30.300 0.054 0.000 1.292 13 R HN 0.092 nan 8.270 nan 0.000 0.445 14 G N 0.710 109.557 108.800 0.077 0.000 2.550 14 G HA2 -0.321 3.639 3.960 0.001 0.000 0.277 14 G HA3 -0.321 3.639 3.960 0.001 0.000 0.277 14 G C 0.495 175.435 174.900 0.066 0.000 1.190 14 G CA 0.416 45.576 45.100 0.100 0.000 0.971 14 G HN 0.398 nan 8.290 nan 0.000 0.559 15 I N 2.663 123.265 120.570 0.054 0.000 2.439 15 I HA 0.112 4.282 4.170 0.001 0.000 0.251 15 I C 3.039 179.170 176.117 0.023 0.000 1.139 15 I CA 2.313 63.631 61.300 0.029 0.000 1.438 15 I CB -0.948 37.061 38.000 0.015 0.000 1.085 15 I HN 0.731 nan 8.210 nan 0.000 0.427 16 G N 0.675 109.493 108.800 0.029 0.000 2.480 16 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 16 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 16 G C 1.688 176.604 174.900 0.028 0.000 1.200 16 G CA 0.996 46.115 45.100 0.031 0.000 0.782 16 G HN 0.344 nan 8.290 nan 0.000 0.554 17 L N 1.685 122.925 121.223 0.027 0.000 2.042 17 L HA 0.109 4.449 4.340 0.001 0.000 0.210 17 L C 2.806 179.685 176.870 0.015 0.000 1.076 17 L CA 2.431 57.285 54.840 0.023 0.000 0.749 17 L CB -1.006 41.068 42.059 0.025 0.000 0.893 17 L HN 0.186 nan 8.230 nan 0.000 0.432 18 G N -0.542 108.264 108.800 0.011 0.000 2.442 18 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 18 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 18 G C 1.580 176.467 174.900 -0.023 0.000 1.141 18 G CA 1.148 46.245 45.100 -0.005 0.000 0.763 18 G HN 0.456 nan 8.290 nan 0.000 0.554 19 L N 0.115 121.326 121.223 -0.020 0.000 2.109 19 L HA -0.004 4.336 4.340 0.001 0.000 0.207 19 L C 2.904 179.771 176.870 -0.006 0.000 1.086 19 L CA 0.163 54.983 54.840 -0.034 0.000 0.760 19 L CB -0.347 41.706 42.059 -0.009 0.000 0.910 19 L HN 0.058 nan 8.230 nan 0.000 0.437 20 V N -0.152 119.771 119.914 0.016 0.000 2.594 20 V HA -0.289 3.832 4.120 0.001 0.000 0.253 20 V C 2.364 178.467 176.094 0.015 0.000 1.069 20 V CA 1.633 63.950 62.300 0.027 0.000 1.082 20 V CB -0.515 31.329 31.823 0.035 0.000 0.680 20 V HN 0.534 nan 8.190 nan 0.000 0.469 21 Q N -0.919 118.883 119.800 0.003 0.000 2.137 21 Q HA -0.132 4.209 4.340 0.001 0.000 0.198 21 Q C 2.339 178.332 176.000 -0.012 0.000 0.960 21 Q CA 0.963 56.764 55.803 -0.003 0.000 0.847 21 Q CB -0.133 28.602 28.738 -0.005 0.000 0.915 21 Q HN 0.611 nan 8.270 nan 0.000 0.448 22 Q N 0.200 119.984 119.800 -0.027 0.000 2.230 22 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 22 Q C 1.995 177.979 176.000 -0.027 0.000 0.963 22 Q CA 0.746 56.524 55.803 -0.042 0.000 0.866 22 Q CB -0.033 28.657 28.738 -0.080 0.000 0.931 22 Q HN 0.265 nan 8.270 nan 0.000 0.452 23 L N 0.802 122.018 121.223 -0.011 0.000 2.056 23 L HA -0.120 4.221 4.340 0.001 0.000 0.207 23 L C 2.422 179.301 176.870 0.015 0.000 1.078 23 L CA 1.217 56.064 54.840 0.010 0.000 0.749 23 L CB -0.863 41.216 42.059 0.032 0.000 0.901 23 L HN 0.156 nan 8.230 nan 0.000 0.433 24 V N -3.469 116.453 119.914 0.014 0.000 2.759 24 V HA -0.206 3.914 4.120 0.001 0.000 0.256 24 V C 2.102 178.200 176.094 0.007 0.000 1.080 24 V CA 1.287 63.596 62.300 0.015 0.000 1.101 24 V CB -1.042 30.789 31.823 0.013 0.000 0.698 24 V HN 0.420 nan 8.190 nan 0.000 0.477 25 K N 0.776 121.176 120.400 -0.001 0.000 2.439 25 K HA -0.002 4.319 4.320 0.001 0.000 0.197 25 K C 0.785 177.382 176.600 -0.004 0.000 1.041 25 K CA 0.830 57.114 56.287 -0.005 0.000 0.970 25 K CB -0.113 32.379 32.500 -0.014 0.000 0.773 25 K HN 0.527 nan 8.250 nan 0.000 0.479 26 D N 1.356 121.756 120.400 0.001 0.000 2.467 26 D HA 0.042 4.683 4.640 0.001 0.000 0.220 26 D C 0.455 176.758 176.300 0.006 0.000 1.103 26 D CA -0.085 53.916 54.000 0.002 0.000 0.886 26 D CB 0.792 41.595 40.800 0.005 0.000 1.025 26 D HN -0.166 nan 8.370 nan 0.000 0.514 27 K N 2.338 122.739 120.400 0.003 0.000 2.211 27 K HA -0.065 4.255 4.320 0.001 0.000 0.203 27 K C 1.128 177.729 176.600 0.000 0.000 1.050 27 K CA 0.436 56.726 56.287 0.004 0.000 0.945 27 K CB 0.032 32.533 32.500 0.002 0.000 0.732 27 K HN 0.419 nan 8.250 nan 0.000 0.451 28 N N 0.951 119.650 118.700 -0.003 0.000 2.519 28 N HA -0.052 4.688 4.740 0.001 0.000 0.186 28 N C 0.649 176.151 175.510 -0.015 0.000 1.062 28 N CA 0.480 53.525 53.050 -0.009 0.000 0.910 28 N CB 0.026 38.509 38.487 -0.007 0.000 0.958 28 N HN 0.263 nan 8.380 nan 0.000 0.445 29 I N 1.042 121.608 120.570 -0.006 0.000 2.428 29 I HA 0.103 4.274 4.170 0.001 0.000 0.289 29 I C 1.469 177.573 176.117 -0.022 0.000 1.019 29 I CA -0.364 60.931 61.300 -0.008 0.000 1.351 29 I CB 1.334 39.345 38.000 0.019 0.000 1.412 29 I HN -0.103 nan 8.210 nan 0.000 0.513 30 R N 3.392 123.841 120.500 -0.084 0.000 2.087 30 R HA 0.181 4.521 4.340 0.001 0.000 0.216 30 R C 0.022 176.288 176.300 -0.058 0.000 1.114 30 R CA 0.571 56.563 56.100 -0.178 0.000 1.002 30 R CB 0.029 30.067 30.300 -0.438 0.000 0.903 30 R HN 0.619 nan 8.270 nan 0.000 0.445 31 H N -0.344 118.762 119.070 0.060 0.000 2.600 31 H HA 0.477 5.033 4.556 0.001 0.000 0.357 31 H C -0.893 174.494 175.328 0.098 0.000 1.106 31 H CA -0.797 55.309 56.048 0.098 0.000 1.193 31 H CB 2.512 32.300 29.762 0.042 0.000 1.594 31 H HN -0.087 nan 8.280 nan 0.000 0.526 32 I N 4.401 125.147 120.570 0.294 0.000 2.439 32 I HA 0.252 4.423 4.170 0.001 0.000 0.283 32 I C -0.739 175.512 176.117 0.223 0.000 1.023 32 I CA -0.359 61.062 61.300 0.200 0.000 1.100 32 I CB 1.546 39.633 38.000 0.145 0.000 1.238 32 I HN 0.404 nan 8.210 nan 0.000 0.445 33 I N 5.880 126.556 120.570 0.177 0.000 2.330 33 I HA 0.586 4.756 4.170 0.001 0.000 0.289 33 I C 0.174 176.403 176.117 0.187 0.000 1.001 33 I CA -0.322 61.096 61.300 0.197 0.000 1.193 33 I CB 1.612 39.711 38.000 0.165 0.000 1.345 33 I HN 0.573 nan 8.210 nan 0.000 0.461 34 A N 4.605 127.525 122.820 0.168 0.000 2.355 34 A HA 0.810 5.130 4.320 0.001 0.000 0.317 34 A C -0.106 177.529 177.584 0.085 0.000 1.094 34 A CA -0.490 51.612 52.037 0.109 0.000 0.764 34 A CB 1.402 20.451 19.000 0.081 0.000 1.230 34 A HN 0.688 nan 8.150 nan 0.000 0.448 35 T N -1.049 113.512 114.554 0.012 0.000 2.942 35 T HA 0.882 5.233 4.350 0.001 0.000 0.289 35 T C -0.318 174.350 174.700 -0.053 0.000 1.044 35 T CA -0.166 61.895 62.100 -0.064 0.000 1.023 35 T CB 1.830 70.532 68.868 -0.276 0.000 1.123 35 T HN 2.056 nan 8.240 nan 0.000 0.512 36 A N 0.957 123.742 122.820 -0.058 0.000 2.520 36 A HA 0.645 4.966 4.320 0.001 0.000 0.298 36 A C 0.918 178.478 177.584 -0.040 0.000 1.051 36 A CA -0.854 51.163 52.037 -0.034 0.000 0.690 36 A CB 1.585 20.581 19.000 -0.007 0.000 1.281 36 A HN 0.981 nan 8.150 nan 0.000 0.402 37 R N 0.500 120.984 120.500 -0.028 0.000 2.159 37 R HA -0.113 4.228 4.340 0.001 0.000 0.237 37 R C -0.611 175.682 176.300 -0.012 0.000 1.131 37 R CA 1.925 58.011 56.100 -0.022 0.000 0.982 37 R CB 0.255 30.551 30.300 -0.008 0.000 0.868 37 R HN 0.712 nan 8.270 nan 0.000 0.453 38 D N -0.156 120.241 120.400 -0.005 0.000 2.319 38 D HA -0.035 4.606 4.640 0.001 0.000 0.237 38 D C 0.319 176.622 176.300 0.004 0.000 1.353 38 D CA -0.167 53.834 54.000 0.001 0.000 0.992 38 D CB 1.567 42.371 40.800 0.005 0.000 1.368 38 D HN -0.080 nan 8.370 nan 0.000 0.564 39 V N 3.995 123.912 119.914 0.006 0.000 2.594 39 V HA -0.164 3.957 4.120 0.001 0.000 0.253 39 V C 1.783 177.884 176.094 0.012 0.000 1.069 39 V CA 1.955 64.261 62.300 0.011 0.000 1.082 39 V CB -0.098 31.735 31.823 0.017 0.000 0.680 39 V HN 0.493 nan 8.190 nan 0.000 0.469 40 E N -0.542 119.664 120.200 0.010 0.000 2.268 40 E HA -0.160 4.190 4.350 0.001 0.000 0.195 40 E C 1.773 178.379 176.600 0.010 0.000 0.995 40 E CA 0.854 57.260 56.400 0.010 0.000 0.836 40 E CB 0.004 29.709 29.700 0.009 0.000 0.763 40 E HN 0.605 nan 8.360 nan 0.000 0.491 41 K N -0.301 120.105 120.400 0.010 0.000 2.358 41 K HA 0.232 4.552 4.320 0.001 0.000 0.200 41 K C 1.705 178.312 176.600 0.012 0.000 1.030 41 K CA 0.261 56.554 56.287 0.011 0.000 1.097 41 K CB 0.780 33.287 32.500 0.011 0.000 0.862 41 K HN -0.029 nan 8.250 nan 0.000 0.534 42 A N 1.995 124.822 122.820 0.012 0.000 1.883 42 A HA -0.248 4.072 4.320 0.001 0.000 0.217 42 A C 1.920 179.512 177.584 0.013 0.000 1.186 42 A CA 2.648 54.694 52.037 0.014 0.000 0.624 42 A CB -1.161 17.847 19.000 0.015 0.000 0.822 42 A HN 0.493 nan 8.150 nan 0.000 0.444 43 T N -2.037 112.524 114.554 0.011 0.000 12.412 43 T HA -0.494 3.856 4.350 0.001 0.000 0.419 43 T C 1.311 176.017 174.700 0.010 0.000 1.441 43 T CA 2.501 64.607 62.100 0.010 0.000 2.384 43 T CB -1.729 67.144 68.868 0.009 0.000 2.851 43 T HN 0.621 nan 8.240 nan 0.000 0.813 44 E N 1.305 121.511 120.200 0.011 0.000 2.130 44 E HA -0.018 4.332 4.350 0.001 0.000 0.196 44 E C 2.337 178.945 176.600 0.012 0.000 0.998 44 E CA 1.575 57.982 56.400 0.011 0.000 0.806 44 E CB -0.257 29.451 29.700 0.013 0.000 0.738 44 E HN 0.643 nan 8.360 nan 0.000 0.459 45 L N 0.760 121.992 121.223 0.014 0.000 2.049 45 L HA -0.133 4.208 4.340 0.001 0.000 0.203 45 L C 2.139 179.017 176.870 0.014 0.000 1.074 45 L CA 0.949 55.799 54.840 0.016 0.000 0.749 45 L CB -0.027 42.044 42.059 0.020 0.000 0.907 45 L HN -0.026 nan 8.230 nan 0.000 0.439 46 K N 0.743 121.151 120.400 0.012 0.000 2.228 46 K HA -0.124 4.196 4.320 0.001 0.000 0.205 46 K C 1.291 177.894 176.600 0.005 0.000 1.045 46 K CA 1.036 57.329 56.287 0.009 0.000 0.931 46 K CB -0.728 31.777 32.500 0.009 0.000 0.727 46 K HN 0.547 nan 8.250 nan 0.000 0.458 51 S N 0.411 116.098 115.700 -0.021 0.000 2.619 51 S HA 0.033 4.504 4.470 0.001 0.000 0.238 51 S C 1.262 175.823 174.600 -0.065 0.000 1.068 51 S CA -0.251 57.922 58.200 -0.044 0.000 0.926 51 S CB 0.086 63.273 63.200 -0.022 0.000 0.864 51 S HN 0.552 nan 8.310 nan 0.000 0.493 52 R N 1.320 121.819 120.500 -0.002 0.000 2.404 52 R HA 0.429 4.769 4.340 0.001 0.000 0.236 52 R C -0.055 176.283 176.300 0.064 0.000 1.044 52 R CA -0.091 56.049 56.100 0.066 0.000 1.133 52 R CB -0.368 30.012 30.300 0.134 0.000 1.142 52 R HN 0.305 nan 8.270 nan 0.000 0.512 53 V N 1.808 121.685 119.914 -0.061 0.000 2.483 53 V HA 0.281 4.402 4.120 0.001 0.000 0.295 53 V C -0.929 175.045 176.094 -0.200 0.000 1.035 53 V CA -0.710 61.574 62.300 -0.027 0.000 0.896 53 V CB 1.491 33.309 31.823 -0.008 0.000 0.986 53 V HN 0.413 nan 8.190 nan 0.000 0.447 54 H N 4.904 123.998 119.070 0.039 0.000 2.547 54 H HA 0.467 5.023 4.556 0.001 0.000 0.342 54 H C -1.096 174.266 175.328 0.056 0.000 1.048 54 H CA -0.466 55.603 56.048 0.035 0.000 1.204 54 H CB 2.118 31.894 29.762 0.024 0.000 1.493 54 H HN 0.446 nan 8.280 nan 0.000 0.511 55 V N 6.366 126.357 119.914 0.128 0.000 2.293 55 V HA 0.257 4.378 4.120 0.001 0.000 0.275 55 V C 0.099 176.259 176.094 0.110 0.000 1.021 55 V CA -0.400 61.960 62.300 0.100 0.000 0.815 55 V CB 0.847 32.701 31.823 0.052 0.000 1.025 55 V HN 0.481 nan 8.190 nan 0.000 0.448 56 L N 6.992 128.297 121.223 0.136 0.000 2.330 56 L HA 0.670 5.011 4.340 0.001 0.000 0.271 56 L C -2.311 174.597 176.870 0.064 0.000 1.013 56 L CA -2.014 52.911 54.840 0.141 0.000 0.816 56 L CB 2.824 45.047 42.059 0.274 0.000 1.287 56 L HN 0.348 nan 8.230 nan 0.000 0.435 57 P HA 0.345 nan 4.420 nan 0.000 0.277 57 P C -1.321 175.942 177.300 -0.061 0.000 1.240 57 P CA -0.416 62.682 63.100 -0.002 0.000 0.798 57 P CB 2.196 33.907 31.700 0.019 0.000 0.979 58 L N 1.617 122.775 121.223 -0.109 0.000 2.676 58 L HA 0.360 4.701 4.340 0.001 0.000 0.262 58 L C -1.063 175.738 176.870 -0.115 0.000 0.932 58 L CA 0.083 54.815 54.840 -0.179 0.000 0.932 58 L CB 1.598 43.407 42.059 -0.417 0.000 1.355 58 L HN 0.270 nan 8.230 nan 0.000 0.421 59 T N 4.570 119.078 114.554 -0.077 0.000 3.154 59 T HA 0.244 4.595 4.350 0.001 0.000 0.381 59 T C 1.557 176.226 174.700 -0.052 0.000 1.368 59 T CA 0.201 62.271 62.100 -0.050 0.000 1.155 59 T CB 0.614 69.467 68.868 -0.025 0.000 1.120 59 T HN 0.629 nan 8.240 nan 0.000 0.570 60 V N 1.256 121.129 119.914 -0.068 0.000 2.439 60 V HA -0.218 3.902 4.120 0.001 0.000 0.253 60 V C 2.377 178.447 176.094 -0.041 0.000 1.074 60 V CA 2.327 64.591 62.300 -0.060 0.000 1.076 60 V CB -1.790 29.995 31.823 -0.064 0.000 0.664 60 V HN 0.834 nan 8.190 nan 0.000 0.461 61 T N -3.526 111.007 114.554 -0.034 0.000 3.072 61 T HA 0.020 4.370 4.350 0.001 0.000 0.266 61 T C 0.878 175.565 174.700 -0.022 0.000 1.127 61 T CA 0.664 62.747 62.100 -0.029 0.000 1.107 61 T CB -1.033 67.821 68.868 -0.024 0.000 0.910 61 T HN 0.630 nan 8.240 nan 0.000 0.513 62 C N 2.527 121.817 119.300 -0.017 0.000 2.264 62 C HA 0.405 4.866 4.460 0.001 0.000 0.324 62 C C 1.326 176.316 174.990 0.001 0.000 1.267 62 C CA -0.933 58.081 59.018 -0.007 0.000 1.618 62 C CB 0.031 27.768 27.740 -0.003 0.000 2.278 62 C HN 0.403 nan 8.230 nan 0.000 0.499 63 D N 2.989 123.390 120.400 0.001 0.000 2.117 63 D HA -0.113 4.528 4.640 0.001 0.000 0.197 63 D C 1.742 178.055 176.300 0.021 0.000 0.987 63 D CA 1.346 55.352 54.000 0.009 0.000 0.829 63 D CB 0.155 40.957 40.800 0.002 0.000 0.961 63 D HN 0.630 nan 8.370 nan 0.000 0.460 64 K N 0.900 121.310 120.400 0.017 0.000 1.978 64 K HA -0.103 4.217 4.320 0.001 0.000 0.214 64 K C 2.218 178.840 176.600 0.038 0.000 1.049 64 K CA 0.699 56.999 56.287 0.022 0.000 0.939 64 K CB -1.142 31.367 32.500 0.016 0.000 0.721 64 K HN 0.022 nan 8.250 nan 0.000 0.441 65 S N 0.847 116.568 115.700 0.034 0.000 2.440 65 S HA -0.072 4.398 4.470 0.001 0.000 0.238 65 S C 1.955 176.607 174.600 0.087 0.000 1.010 65 S CA 0.670 58.899 58.200 0.049 0.000 0.972 65 S CB -0.145 63.066 63.200 0.019 0.000 0.774 65 S HN 0.203 nan 8.310 nan 0.000 0.501 66 L N 0.626 121.893 121.223 0.073 0.000 2.049 66 L HA -0.034 4.307 4.340 0.001 0.000 0.203 66 L C 2.352 179.306 176.870 0.140 0.000 1.074 66 L CA 1.350 56.257 54.840 0.112 0.000 0.749 66 L CB -0.575 41.522 42.059 0.063 0.000 0.907 66 L HN 0.245 nan 8.230 nan 0.000 0.439 67 D N -0.604 119.844 120.400 0.079 0.000 2.144 67 D HA -0.146 4.495 4.640 0.001 0.000 0.199 67 D C 2.057 178.388 176.300 0.050 0.000 0.984 67 D CA 1.568 55.600 54.000 0.053 0.000 0.834 67 D CB -0.160 40.658 40.800 0.029 0.000 0.955 67 D HN 0.277 nan 8.370 nan 0.000 0.465 68 T N 1.062 115.657 114.554 0.069 0.000 2.622 68 T HA -0.202 4.149 4.350 0.001 0.000 0.266 68 T C 1.707 176.452 174.700 0.075 0.000 1.047 68 T CA 0.995 63.133 62.100 0.063 0.000 1.159 68 T CB -0.656 68.258 68.868 0.077 0.000 0.863 68 T HN 0.119 nan 8.240 nan 0.000 0.422 69 F N 2.018 121.965 119.950 -0.004 0.000 2.147 69 F HA -0.185 4.343 4.527 0.001 0.000 0.301 69 F C 2.111 177.906 175.800 -0.009 0.000 1.084 69 F CA 0.783 58.780 58.000 -0.004 0.000 1.268 69 F CB -0.695 38.305 39.000 0.001 0.000 1.009 69 F HN -0.049 nan 8.300 nan 0.000 0.486 70 V N -0.596 119.208 119.914 -0.183 0.000 2.270 70 V HA -0.279 3.841 4.120 0.001 0.000 0.245 70 V C 2.518 178.471 176.094 -0.236 0.000 1.043 70 V CA 2.007 64.152 62.300 -0.258 0.000 1.014 70 V CB -1.179 30.601 31.823 -0.071 0.000 0.645 70 V HN 0.356 nan 8.190 nan 0.000 0.447 71 S N -0.216 115.402 115.700 -0.136 0.000 2.365 71 S HA -0.273 4.197 4.470 0.001 0.000 0.225 71 S C 1.981 176.495 174.600 -0.142 0.000 1.039 71 S CA 1.907 60.042 58.200 -0.107 0.000 1.033 71 S CB -0.332 62.832 63.200 -0.059 0.000 0.887 71 S HN 0.615 nan 8.310 nan 0.000 0.447 72 K N 0.822 121.119 120.400 -0.171 0.000 2.026 72 K HA -0.100 4.220 4.320 0.001 0.000 0.208 72 K C 2.322 178.769 176.600 -0.254 0.000 1.048 72 K CA 1.631 57.812 56.287 -0.177 0.000 0.929 72 K CB -0.713 31.707 32.500 -0.134 0.000 0.713 72 K HN 0.464 nan 8.250 nan 0.000 0.439 73 V N -0.697 118.986 119.914 -0.386 0.000 2.295 73 V HA -0.109 4.012 4.120 0.001 0.000 0.246 73 V C 2.189 178.145 176.094 -0.230 0.000 1.049 73 V CA 2.141 64.222 62.300 -0.365 0.000 1.024 73 V CB -1.537 29.983 31.823 -0.505 0.000 0.648 73 V HN 0.319 nan 8.190 nan 0.000 0.447 74 G N -0.610 108.073 108.800 -0.196 0.000 2.442 74 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 74 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 74 G C 1.594 176.434 174.900 -0.100 0.000 1.141 74 G CA 0.924 45.952 45.100 -0.120 0.000 0.763 74 G HN 0.529 nan 8.290 nan 0.000 0.554 75 E N 0.663 120.792 120.200 -0.118 0.000 2.028 75 E HA -0.047 4.303 4.350 0.001 0.000 0.191 75 E C 2.684 179.214 176.600 -0.117 0.000 0.988 75 E CA 0.572 56.913 56.400 -0.098 0.000 0.799 75 E CB -0.302 29.340 29.700 -0.097 0.000 0.755 75 E HN 0.512 nan 8.360 nan 0.000 0.447 76 I N 0.921 121.375 120.570 -0.193 0.000 2.286 76 I HA -0.236 3.935 4.170 0.001 0.000 0.248 76 I C 2.406 178.438 176.117 -0.143 0.000 1.115 76 I CA 1.159 62.280 61.300 -0.298 0.000 1.392 76 I CB -0.262 37.413 38.000 -0.541 0.000 1.065 76 I HN 0.031 nan 8.210 nan 0.000 0.418 77 V N -1.620 118.269 119.914 -0.041 0.000 3.235 77 V HA 0.381 4.501 4.120 0.001 0.000 0.259 77 V C 1.501 177.626 176.094 0.051 0.000 1.133 77 V CA 0.459 62.806 62.300 0.078 0.000 1.128 77 V CB -1.059 30.778 31.823 0.024 0.000 0.757 77 V HN 0.535 nan 8.190 nan 0.000 0.469 78 G N 1.827 110.631 108.800 0.007 0.000 2.591 78 G HA2 -0.350 3.611 3.960 0.001 0.000 0.298 78 G HA3 -0.350 3.611 3.960 0.001 0.000 0.298 78 G C 0.601 175.500 174.900 -0.001 0.000 1.195 78 G CA 1.107 46.210 45.100 0.005 0.000 0.989 78 G HN 1.756 nan 8.290 nan 0.000 0.551 79 S N 1.320 117.023 115.700 0.004 0.000 2.738 79 S HA 0.622 5.093 4.470 0.001 0.000 0.227 79 S C -0.333 174.266 174.600 -0.002 0.000 1.311 79 S CA 0.564 58.763 58.200 -0.002 0.000 1.249 79 S CB 0.296 63.495 63.200 -0.001 0.000 1.030 79 S HN 0.691 nan 8.310 nan 0.000 0.512 84 L N 2.989 124.219 121.223 0.012 0.000 2.491 84 L HA 0.693 5.034 4.340 0.001 0.000 0.267 84 L C -1.810 175.075 176.870 0.025 0.000 0.971 84 L CA -0.788 54.055 54.840 0.005 0.000 0.857 84 L CB 1.677 43.737 42.059 0.001 0.000 1.226 84 L HN 0.438 nan 8.230 nan 0.000 0.408 85 L N 6.719 127.954 121.223 0.021 0.000 2.264 85 L HA 0.536 4.877 4.340 0.001 0.000 0.287 85 L C -0.840 176.053 176.870 0.037 0.000 1.039 85 L CA 0.121 54.991 54.840 0.050 0.000 0.829 85 L CB 0.988 43.085 42.059 0.064 0.000 1.211 85 L HN 0.488 nan 8.230 nan 0.000 0.427 86 I N 5.482 126.086 120.570 0.057 0.000 2.307 86 I HA 0.250 4.421 4.170 0.001 0.000 0.287 86 I C -0.029 176.131 176.117 0.072 0.000 1.054 86 I CA -0.307 61.027 61.300 0.058 0.000 1.218 86 I CB 0.241 38.299 38.000 0.097 0.000 1.398 86 I HN 0.551 nan 8.210 nan 0.000 0.475 87 N N 5.223 123.967 118.700 0.073 0.000 2.401 87 N HA 0.051 4.791 4.740 0.001 0.000 0.255 87 N C 0.383 175.927 175.510 0.057 0.000 1.110 87 N CA 0.270 53.362 53.050 0.069 0.000 0.949 87 N CB 0.990 39.532 38.487 0.092 0.000 1.110 87 N HN 0.573 nan 8.380 nan 0.000 0.490 88 N N 1.104 119.825 118.700 0.035 0.000 2.129 88 N HA 0.080 4.820 4.740 0.001 0.000 0.222 88 N C -0.464 175.045 175.510 -0.001 0.000 1.303 88 N CA -0.296 52.767 53.050 0.021 0.000 0.897 88 N CB 0.477 38.983 38.487 0.032 0.000 1.093 88 N HN 0.428 nan 8.380 nan 0.000 0.501 89 A N 0.167 122.982 122.820 -0.009 0.000 2.520 89 A HA 0.573 4.893 4.320 0.001 0.000 0.245 89 A C 0.758 178.335 177.584 -0.011 0.000 1.072 89 A CA 0.828 52.853 52.037 -0.019 0.000 0.761 89 A CB -0.450 18.523 19.000 -0.046 0.000 1.004 89 A HN 0.444 nan 8.150 nan 0.000 0.499 90 G N -0.716 108.088 108.800 0.006 0.000 2.489 90 G HA2 0.618 4.579 3.960 0.001 0.000 0.305 90 G HA3 0.618 4.579 3.960 0.001 0.000 0.305 90 G C -1.305 173.641 174.900 0.077 0.000 1.311 90 G CA 0.245 45.361 45.100 0.025 0.000 0.813 90 G HN 1.867 nan 8.290 nan 0.000 0.480 91 V N -0.977 119.018 119.914 0.135 0.000 3.236 91 V HA 0.691 4.811 4.120 0.001 0.000 0.287 91 V C -1.919 174.361 176.094 0.309 0.000 1.491 91 V CA -0.671 61.744 62.300 0.192 0.000 1.037 91 V CB 2.120 34.017 31.823 0.122 0.000 1.160 91 V HN 1.455 nan 8.190 nan 0.000 0.453 92 L N 5.482 126.872 121.223 0.278 0.000 2.319 92 L HA 0.746 5.086 4.340 0.001 0.000 0.281 92 L C -1.683 175.281 176.870 0.157 0.000 1.005 92 L CA -0.151 54.834 54.840 0.242 0.000 0.828 92 L CB 1.476 43.550 42.059 0.025 0.000 1.227 92 L HN 0.507 nan 8.230 nan 0.000 0.415 93 L N 4.170 125.502 121.223 0.181 0.000 2.305 93 L HA 0.468 4.809 4.340 0.001 0.000 0.284 93 L C 0.470 177.438 176.870 0.165 0.000 1.013 93 L CA -0.328 54.594 54.840 0.136 0.000 0.819 93 L CB 1.203 43.327 42.059 0.109 0.000 1.227 93 L HN 0.669 nan 8.230 nan 0.000 0.417 94 S N 3.506 119.290 115.700 0.138 0.000 2.575 94 S HA 0.209 4.680 4.470 0.001 0.000 0.295 94 S C -0.699 174.057 174.600 0.260 0.000 1.267 94 S CA 0.511 58.802 58.200 0.153 0.000 1.074 94 S CB -0.285 62.975 63.200 0.100 0.000 0.829 94 S HN 0.453 nan 8.310 nan 0.000 0.497 95 Y N 0.975 121.318 120.300 0.071 0.000 2.264 95 Y HA 0.458 5.008 4.550 0.001 0.000 0.315 95 Y C -0.124 175.817 175.900 0.068 0.000 1.262 95 Y CA -0.370 57.768 58.100 0.063 0.000 1.176 95 Y CB 0.477 38.977 38.460 0.066 0.000 1.283 95 Y HN 0.763 nan 8.280 nan 0.000 0.405 96 G N 1.040 109.636 108.800 -0.339 0.000 2.630 96 G HA2 0.407 4.368 3.960 0.001 0.000 0.296 96 G HA3 0.407 4.368 3.960 0.001 0.000 0.296 96 G C 0.638 175.335 174.900 -0.339 0.000 1.285 96 G CA -0.252 44.728 45.100 -0.200 0.000 0.958 96 G HN 0.771 nan 8.290 nan 0.000 0.479 97 T N -1.820 112.648 114.554 -0.143 0.000 2.929 97 T HA -0.110 4.241 4.350 0.001 0.000 0.271 97 T C 1.130 175.750 174.700 -0.133 0.000 1.085 97 T CA 1.361 63.396 62.100 -0.108 0.000 1.125 97 T CB -0.091 68.760 68.868 -0.028 0.000 0.874 97 T HN 0.309 nan 8.240 nan 0.000 0.494 98 N N 1.096 119.709 118.700 -0.145 0.000 2.235 98 N HA 0.129 4.870 4.740 0.001 0.000 0.209 98 N C -0.310 175.110 175.510 -0.150 0.000 1.122 98 N CA 0.081 53.062 53.050 -0.115 0.000 0.845 98 N CB 0.593 39.033 38.487 -0.078 0.000 1.004 98 N HN 0.418 nan 8.380 nan 0.000 0.499 99 T N 1.078 115.470 114.554 -0.270 0.000 2.897 99 T HA 0.064 4.414 4.350 0.001 0.000 0.294 99 T C 0.442 175.035 174.700 -0.178 0.000 1.004 99 T CA -0.262 61.669 62.100 -0.281 0.000 1.106 99 T CB 1.507 70.039 68.868 -0.561 0.000 0.949 99 T HN 0.023 nan 8.240 nan 0.000 0.520 100 E N 3.969 124.127 120.200 -0.070 0.000 2.606 100 E HA 0.062 4.413 4.350 0.001 0.000 0.248 100 E C -2.242 174.391 176.600 0.055 0.000 1.005 100 E CA -1.291 55.105 56.400 -0.005 0.000 0.946 100 E CB 0.001 29.710 29.700 0.015 0.000 0.928 100 E HN 0.225 nan 8.360 nan 0.000 0.494 101 P HA -0.114 nan 4.420 nan 0.000 0.255 101 P C -0.990 176.418 177.300 0.181 0.000 1.151 101 P CA 0.626 63.821 63.100 0.158 0.000 0.767 101 P CB 0.282 32.039 31.700 0.094 0.000 0.736 102 N N 2.879 121.745 118.700 0.277 0.000 2.519 102 N HA 0.129 4.869 4.740 0.001 0.000 0.286 102 N C 0.658 176.165 175.510 -0.006 0.000 1.079 102 N CA -0.544 52.589 53.050 0.137 0.000 0.878 102 N CB 1.161 39.755 38.487 0.178 0.000 1.375 102 N HN 0.142 nan 8.380 nan 0.000 0.514 103 R N 2.762 123.254 120.500 -0.014 0.000 2.066 103 R HA -0.013 4.327 4.340 0.001 0.000 0.232 103 R C 1.671 177.917 176.300 -0.089 0.000 1.131 103 R CA 1.867 57.932 56.100 -0.057 0.000 0.955 103 R CB -0.070 30.215 30.300 -0.026 0.000 0.851 103 R HN 0.600 nan 8.270 nan 0.000 0.432 104 A N 0.334 123.120 122.820 -0.057 0.000 1.948 104 A HA -0.140 4.180 4.320 0.001 0.000 0.220 104 A C 2.246 179.780 177.584 -0.082 0.000 1.177 104 A CA 1.764 53.768 52.037 -0.054 0.000 0.636 104 A CB -0.602 18.383 19.000 -0.025 0.000 0.815 104 A HN 0.248 nan 8.150 nan 0.000 0.449 105 V N 0.169 120.016 119.914 -0.113 0.000 2.343 105 V HA -0.259 3.861 4.120 0.001 0.000 0.247 105 V C 2.404 178.348 176.094 -0.249 0.000 1.051 105 V CA 2.009 64.222 62.300 -0.146 0.000 1.036 105 V CB -0.647 31.099 31.823 -0.128 0.000 0.654 105 V HN 0.587 nan 8.190 nan 0.000 0.451 106 I N 0.445 120.786 120.570 -0.382 0.000 2.202 106 I HA -0.175 3.995 4.170 0.001 0.000 0.242 106 I C 2.701 178.715 176.117 -0.172 0.000 1.091 106 I CA 1.395 62.486 61.300 -0.347 0.000 1.368 106 I CB -0.691 37.092 38.000 -0.362 0.000 1.058 106 I HN 0.269 nan 8.210 nan 0.000 0.410 107 A N 0.299 123.039 122.820 -0.133 0.000 1.908 107 A HA -0.257 4.063 4.320 0.001 0.000 0.218 107 A C 2.342 179.884 177.584 -0.071 0.000 1.181 107 A CA 1.848 53.833 52.037 -0.087 0.000 0.627 107 A CB -0.617 18.341 19.000 -0.069 0.000 0.818 107 A HN 0.469 nan 8.150 nan 0.000 0.445 108 E N -0.973 119.187 120.200 -0.066 0.000 2.047 108 E HA -0.259 4.092 4.350 0.001 0.000 0.191 108 E C 2.244 178.823 176.600 -0.035 0.000 0.987 108 E CA 1.403 57.778 56.400 -0.042 0.000 0.799 108 E CB -0.103 29.580 29.700 -0.029 0.000 0.752 108 E HN 0.610 nan 8.360 nan 0.000 0.449 109 Q N 0.797 120.574 119.800 -0.038 0.000 2.096 109 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 109 Q C 2.083 178.060 176.000 -0.037 0.000 0.982 109 Q CA 1.612 57.409 55.803 -0.010 0.000 0.850 109 Q CB -0.285 28.452 28.738 -0.001 0.000 0.901 109 Q HN 0.342 nan 8.270 nan 0.000 0.422 110 L N -0.180 121.006 121.223 -0.062 0.000 2.131 110 L HA -0.075 4.266 4.340 0.001 0.000 0.206 110 L C 2.135 178.958 176.870 -0.078 0.000 1.087 110 L CA 1.184 55.977 54.840 -0.077 0.000 0.767 110 L CB -0.475 41.536 42.059 -0.080 0.000 0.917 110 L HN 0.263 nan 8.230 nan 0.000 0.441 111 D N -0.016 120.344 120.400 -0.067 0.000 2.117 111 D HA -0.158 4.482 4.640 0.001 0.000 0.197 111 D C 2.122 178.384 176.300 -0.063 0.000 0.987 111 D CA 1.164 55.125 54.000 -0.065 0.000 0.829 111 D CB 0.162 40.931 40.800 -0.052 0.000 0.961 111 D HN -0.002 nan 8.370 nan 0.000 0.460 112 V N 0.320 120.206 119.914 -0.047 0.000 2.323 112 V HA -0.149 3.972 4.120 0.001 0.000 0.244 112 V C 1.904 177.968 176.094 -0.049 0.000 1.041 112 V CA 1.785 64.062 62.300 -0.038 0.000 1.025 112 V CB -0.546 31.270 31.823 -0.011 0.000 0.656 112 V HN 0.189 nan 8.190 nan 0.000 0.451 113 N N -0.928 117.737 118.700 -0.057 0.000 2.415 113 N HA -0.028 4.713 4.740 0.001 0.000 0.176 113 N C 1.530 176.974 175.510 -0.111 0.000 1.042 113 N CA 1.157 54.158 53.050 -0.081 0.000 0.902 113 N CB 0.183 38.606 38.487 -0.107 0.000 0.986 113 N HN 0.485 nan 8.380 nan 0.000 0.447 114 T N -1.492 112.990 114.554 -0.121 0.000 3.571 114 T HA -0.021 4.330 4.350 0.001 0.000 0.217 114 T C 1.932 176.512 174.700 -0.200 0.000 0.925 114 T CA 1.066 63.071 62.100 -0.158 0.000 1.376 114 T CB -0.978 67.805 68.868 -0.142 0.000 1.375 114 T HN 0.225 nan 8.240 nan 0.000 0.404 115 T N 1.755 116.207 114.554 -0.169 0.000 2.624 115 T HA -0.190 4.160 4.350 0.001 0.000 0.268 115 T C 2.163 176.763 174.700 -0.167 0.000 1.041 115 T CA 2.462 64.456 62.100 -0.177 0.000 1.159 115 T CB -0.991 67.804 68.868 -0.122 0.000 0.863 115 T HN 0.181 nan 8.240 nan 0.000 0.434 116 S N 0.317 115.945 115.700 -0.119 0.000 2.387 116 S HA -0.093 4.377 4.470 0.001 0.000 0.230 116 S C 2.121 176.661 174.600 -0.099 0.000 1.035 116 S CA 1.402 59.547 58.200 -0.091 0.000 1.014 116 S CB -0.659 62.501 63.200 -0.067 0.000 0.836 116 S HN 0.472 nan 8.310 nan 0.000 0.466 117 V N 0.996 120.836 119.914 -0.124 0.000 2.307 117 V HA -0.122 3.999 4.120 0.001 0.000 0.245 117 V C 2.282 178.278 176.094 -0.164 0.000 1.045 117 V CA 1.409 63.649 62.300 -0.100 0.000 1.024 117 V CB -0.681 31.093 31.823 -0.081 0.000 0.651 117 V HN 0.339 nan 8.190 nan 0.000 0.449 118 V N -0.234 119.435 119.914 -0.409 0.000 2.287 118 V HA -0.239 3.882 4.120 0.001 0.000 0.248 118 V C 2.437 178.384 176.094 -0.245 0.000 1.053 118 V CA 1.586 63.474 62.300 -0.688 0.000 1.027 118 V CB -0.613 30.671 31.823 -0.897 0.000 0.646 118 V HN 0.352 nan 8.190 nan 0.000 0.447 119 L N -0.826 120.300 121.223 -0.161 0.000 1.989 119 L HA -0.197 4.144 4.340 0.001 0.000 0.211 119 L C 2.417 179.286 176.870 -0.001 0.000 1.071 119 L CA 1.961 56.763 54.840 -0.064 0.000 0.749 119 L CB -1.605 40.423 42.059 -0.052 0.000 0.890 119 L HN 0.347 nan 8.230 nan 0.000 0.431 120 L N -0.391 120.839 121.223 0.011 0.000 2.012 120 L HA -0.230 4.110 4.340 0.001 0.000 0.210 120 L C 2.456 179.389 176.870 0.104 0.000 1.073 120 L CA 2.112 56.995 54.840 0.073 0.000 0.748 120 L CB -0.802 41.301 42.059 0.074 0.000 0.891 120 L HN 0.276 nan 8.230 nan 0.000 0.431 121 T N -0.972 113.655 114.554 0.122 0.000 2.746 121 T HA -0.228 4.122 4.350 0.001 0.000 0.267 121 T C 1.817 176.607 174.700 0.150 0.000 1.039 121 T CA 1.765 63.974 62.100 0.181 0.000 1.142 121 T CB -0.233 68.853 68.868 0.363 0.000 0.866 121 T HN 0.492 nan 8.240 nan 0.000 0.444 122 Q N 0.772 120.651 119.800 0.133 0.000 2.046 122 Q HA 0.009 4.350 4.340 0.001 0.000 0.200 122 Q C 2.039 178.077 176.000 0.062 0.000 0.975 122 Q CA 0.989 56.851 55.803 0.097 0.000 0.836 122 Q CB -0.142 28.639 28.738 0.071 0.000 0.896 122 Q HN 0.429 nan 8.270 nan 0.000 0.428 123 K N 0.393 120.826 120.400 0.055 0.000 2.616 123 K HA -0.024 4.297 4.320 0.001 0.000 0.192 123 K C 0.967 177.590 176.600 0.037 0.000 1.031 123 K CA 0.496 56.808 56.287 0.042 0.000 1.004 123 K CB 0.207 32.736 32.500 0.047 0.000 0.810 123 K HN 0.217 nan 8.250 nan 0.000 0.497 124 L N -0.488 120.763 121.223 0.047 0.000 3.217 124 L HA 0.127 4.468 4.340 0.001 0.000 0.288 124 L C 1.314 178.200 176.870 0.027 0.000 1.202 124 L CA -0.062 54.797 54.840 0.031 0.000 1.027 124 L CB 0.138 42.229 42.059 0.053 0.000 1.427 124 L HN 0.072 nan 8.230 nan 0.000 0.600 125 L N 0.963 122.206 121.223 0.034 0.000 2.042 125 L HA -0.151 4.189 4.340 0.001 0.000 0.210 125 L C -0.278 176.599 176.870 0.012 0.000 1.076 125 L CA 1.806 56.662 54.840 0.027 0.000 0.749 125 L CB -1.522 40.557 42.059 0.033 0.000 0.893 125 L HN 0.220 nan 8.230 nan 0.000 0.432 126 P HA -0.174 nan 4.420 nan 0.000 0.215 126 P C 1.704 179.001 177.300 -0.004 0.000 1.157 126 P CA 1.277 64.377 63.100 0.000 0.000 0.868 126 P CB 0.060 31.758 31.700 -0.003 0.000 0.788 127 L N -1.974 119.244 121.223 -0.009 0.000 2.056 127 L HA -0.131 4.210 4.340 0.001 0.000 0.207 127 L C 2.484 179.350 176.870 -0.006 0.000 1.078 127 L CA 1.628 56.460 54.840 -0.014 0.000 0.749 127 L CB -1.615 40.428 42.059 -0.027 0.000 0.901 127 L HN -0.077 nan 8.230 nan 0.000 0.433 128 L N -0.643 120.580 121.223 0.001 0.000 1.961 128 L HA -0.217 4.124 4.340 0.001 0.000 0.210 128 L C 2.645 179.515 176.870 -0.000 0.000 1.072 128 L CA 1.449 56.291 54.840 0.003 0.000 0.749 128 L CB -0.523 41.542 42.059 0.010 0.000 0.889 128 L HN 0.181 nan 8.230 nan 0.000 0.432 129 K N -0.263 120.137 120.400 0.001 0.000 2.113 129 K HA -0.249 4.072 4.320 0.001 0.000 0.208 129 K C 1.876 178.474 176.600 -0.002 0.000 1.047 129 K CA 1.821 58.108 56.287 -0.001 0.000 0.928 129 K CB -0.366 32.134 32.500 0.000 0.000 0.716 129 K HN 0.219 nan 8.250 nan 0.000 0.446 130 N N 0.830 119.528 118.700 -0.003 0.000 2.166 130 N HA -0.157 4.584 4.740 0.001 0.000 0.186 130 N C 1.526 177.033 175.510 -0.005 0.000 1.019 130 N CA 1.486 54.533 53.050 -0.005 0.000 0.856 130 N CB -0.073 38.410 38.487 -0.007 0.000 0.993 130 N HN 0.204 nan 8.380 nan 0.000 0.426 131 A N -0.192 122.625 122.820 -0.005 0.000 1.968 131 A HA 0.206 4.527 4.320 0.001 0.000 0.217 131 A C 2.217 179.798 177.584 -0.005 0.000 1.169 131 A CA 1.434 53.467 52.037 -0.005 0.000 0.638 131 A CB -0.847 18.150 19.000 -0.005 0.000 0.812 131 A HN 0.400 nan 8.150 nan 0.000 0.446 132 A N 0.416 123.234 122.820 -0.004 0.000 2.014 132 A HA 0.037 4.357 4.320 0.001 0.000 0.218 132 A C 1.898 179.481 177.584 -0.003 0.000 1.163 132 A CA 1.364 53.400 52.037 -0.003 0.000 0.652 132 A CB -0.795 18.203 19.000 -0.003 0.000 0.808 132 A HN 0.967 nan 8.150 nan 0.000 0.449 133 S N -0.245 115.454 115.700 -0.003 0.000 3.544 133 S HA 0.266 4.737 4.470 0.001 0.000 0.227 133 S C 0.195 174.793 174.600 -0.003 0.000 1.387 133 S CA -0.168 58.030 58.200 -0.003 0.000 1.182 133 S CB -0.593 62.605 63.200 -0.003 0.000 1.243 133 S HN 0.432 nan 8.310 nan 0.000 0.467 134 K N 0.667 121.065 120.400 -0.003 0.000 3.209 134 K HA 0.381 4.701 4.320 0.001 0.000 0.202 134 K C -0.508 176.090 176.600 -0.003 0.000 1.109 134 K CA -0.086 56.199 56.287 -0.004 0.000 0.968 134 K CB 0.672 33.169 32.500 -0.005 0.000 0.732 134 K HN 0.530 nan 8.250 nan 0.000 0.450 139 Q N 1.013 120.819 119.800 0.010 0.000 2.540 139 Q HA 0.171 4.511 4.340 0.001 0.000 0.256 139 Q C 0.981 176.992 176.000 0.017 0.000 1.084 139 Q CA 0.314 56.126 55.803 0.015 0.000 0.956 139 Q CB 1.107 29.854 28.738 0.015 0.000 1.303 139 Q HN 0.279 nan 8.270 nan 0.000 0.509 140 L N -0.080 121.158 121.223 0.026 0.000 2.433 140 L HA 0.099 4.440 4.340 0.001 0.000 0.200 140 L C 0.610 177.493 176.870 0.021 0.000 1.059 140 L CA 0.580 55.436 54.840 0.026 0.000 0.835 140 L CB -0.617 41.466 42.059 0.041 0.000 1.076 140 L HN 0.713 nan 8.230 nan 0.000 0.481 141 S N -0.124 115.593 115.700 0.028 0.000 4.617 141 S HA -0.146 4.324 4.470 0.001 0.000 0.638 141 S C 1.521 176.120 174.600 -0.002 0.000 1.084 141 S CA 0.425 58.635 58.200 0.016 0.000 1.159 141 S CB 0.173 63.381 63.200 0.014 0.000 2.187 141 S HN 0.390 nan 8.310 nan 0.000 0.328 142 V N 3.726 123.628 119.914 -0.019 0.000 3.186 142 V HA -0.053 4.067 4.120 0.001 0.000 0.270 142 V C 1.899 177.981 176.094 -0.020 0.000 1.149 142 V CA 1.993 64.267 62.300 -0.043 0.000 1.160 142 V CB -0.877 30.887 31.823 -0.099 0.000 0.758 142 V HN 0.742 nan 8.190 nan 0.000 0.516 143 S N 0.211 115.907 115.700 -0.006 0.000 2.371 143 S HA -0.049 4.422 4.470 0.001 0.000 0.224 143 S C 1.898 176.495 174.600 -0.004 0.000 1.029 143 S CA 1.524 59.724 58.200 -0.001 0.000 0.978 143 S CB -0.288 62.913 63.200 0.002 0.000 0.833 143 S HN 0.752 nan 8.310 nan 0.000 0.466 144 R N 1.454 121.952 120.500 -0.003 0.000 2.127 144 R HA 0.107 4.447 4.340 0.001 0.000 0.219 144 R C 0.170 176.467 176.300 -0.005 0.000 1.133 144 R CA 1.506 57.604 56.100 -0.003 0.000 0.890 144 R CB -0.211 30.088 30.300 -0.000 0.000 0.804 144 R HN 0.359 nan 8.270 nan 0.000 0.443 145 A N -0.615 122.201 122.820 -0.006 0.000 2.547 145 A HA 0.728 5.049 4.320 0.001 0.000 0.297 145 A C -1.673 175.903 177.584 -0.013 0.000 1.056 145 A CA -0.213 51.819 52.037 -0.008 0.000 0.688 145 A CB 2.006 21.003 19.000 -0.005 0.000 1.282 145 A HN 0.634 nan 8.150 nan 0.000 0.400 146 A N 0.541 123.349 122.820 -0.019 0.000 2.599 146 A HA 0.675 4.995 4.320 0.001 0.000 0.294 146 A C -1.715 175.850 177.584 -0.032 0.000 1.055 146 A CA -0.374 51.645 52.037 -0.031 0.000 0.683 146 A CB 1.025 19.992 19.000 -0.055 0.000 1.278 146 A HN 1.678 nan 8.150 nan 0.000 0.412 147 V N 2.307 122.201 119.914 -0.033 0.000 2.376 147 V HA 0.467 4.588 4.120 0.001 0.000 0.287 147 V C -0.540 175.539 176.094 -0.025 0.000 1.015 147 V CA -0.092 62.197 62.300 -0.019 0.000 0.834 147 V CB 1.060 32.873 31.823 -0.016 0.000 1.001 147 V HN 0.662 nan 8.190 nan 0.000 0.428 148 I N 4.100 124.646 120.570 -0.039 0.000 2.378 148 I HA 0.487 4.658 4.170 0.001 0.000 0.291 148 I C 0.053 176.199 176.117 0.049 0.000 0.992 148 I CA -0.138 61.138 61.300 -0.041 0.000 1.154 148 I CB 2.165 39.996 38.000 -0.281 0.000 1.315 148 I HN 0.509 nan 8.210 nan 0.000 0.448 149 T N 6.207 120.836 114.554 0.125 0.000 2.797 149 T HA 0.468 4.818 4.350 0.001 0.000 0.279 149 T C 0.019 174.836 174.700 0.196 0.000 0.991 149 T CA -0.503 61.683 62.100 0.143 0.000 0.979 149 T CB 1.678 70.631 68.868 0.141 0.000 0.943 149 T HN 0.179 nan 8.240 nan 0.000 0.444 150 I N 3.240 123.897 120.570 0.145 0.000 2.278 150 I HA 0.241 4.412 4.170 0.001 0.000 0.296 150 I C 1.015 177.189 176.117 0.095 0.000 1.121 150 I CA 0.159 61.547 61.300 0.146 0.000 1.267 150 I CB -0.093 37.952 38.000 0.075 0.000 1.447 150 I HN 0.634 nan 8.210 nan 0.000 0.509 151 S N 4.362 120.171 115.700 0.181 0.000 2.713 151 S HA 0.593 5.063 4.470 0.001 0.000 0.213 151 S C 0.254 174.914 174.600 0.101 0.000 1.176 151 S CA -0.147 58.113 58.200 0.100 0.000 1.256 151 S CB 0.994 64.251 63.200 0.095 0.000 0.951 151 S HN 0.661 nan 8.310 nan 0.000 0.506 152 S N -2.296 113.523 115.700 0.199 0.000 2.586 152 S HA 0.465 4.935 4.470 0.001 0.000 0.277 152 S C 0.528 175.283 174.600 0.259 0.000 1.131 152 S CA 0.037 58.353 58.200 0.195 0.000 0.848 152 S CB 0.540 63.813 63.200 0.120 0.000 1.091 152 S HN 0.844 nan 8.310 nan 0.000 0.453 153 G N 1.830 110.716 108.800 0.144 0.000 2.422 153 G HA2 -0.075 3.886 3.960 0.001 0.000 0.218 153 G HA3 -0.075 3.886 3.960 0.001 0.000 0.218 153 G C 1.202 176.089 174.900 -0.020 0.000 1.146 153 G CA 0.917 45.956 45.100 -0.102 0.000 0.769 153 G HN 0.698 nan 8.290 nan 0.000 0.547 154 L N 0.926 122.217 121.223 0.113 0.000 2.349 154 L HA -0.032 4.309 4.340 0.001 0.000 0.220 154 L C 2.932 179.824 176.870 0.037 0.000 1.130 154 L CA 0.696 55.618 54.840 0.137 0.000 0.791 154 L CB -0.525 41.718 42.059 0.308 0.000 0.918 154 L HN 0.329 nan 8.230 nan 0.000 0.444 155 G N -1.111 107.659 108.800 -0.049 0.000 2.484 155 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 155 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 155 G C 0.912 175.716 174.900 -0.159 0.000 1.130 155 G CA 0.145 45.142 45.100 -0.172 0.000 0.784 155 G HN 0.284 nan 8.290 nan 0.000 0.543 156 S N 0.332 115.963 115.700 -0.115 0.000 2.443 156 S HA 0.235 4.705 4.470 0.001 0.000 0.284 156 S C 1.645 176.248 174.600 0.005 0.000 1.206 156 S CA -0.644 57.523 58.200 -0.054 0.000 1.074 156 S CB 0.078 63.220 63.200 -0.097 0.000 0.963 156 S HN 0.228 nan 8.310 nan 0.000 0.501 157 I N 4.270 124.855 120.570 0.024 0.000 2.202 157 I HA -0.117 4.053 4.170 0.001 0.000 0.242 157 I C 2.805 178.954 176.117 0.053 0.000 1.091 157 I CA 1.267 62.588 61.300 0.035 0.000 1.368 157 I CB -0.692 37.327 38.000 0.031 0.000 1.058 157 I HN 0.628 nan 8.210 nan 0.000 0.410 158 T N -0.366 114.230 114.554 0.071 0.000 2.833 158 T HA -0.251 4.100 4.350 0.001 0.000 0.269 158 T C 1.445 176.193 174.700 0.079 0.000 1.054 158 T CA 2.008 64.153 62.100 0.075 0.000 1.135 158 T CB -0.299 68.622 68.868 0.088 0.000 0.869 158 T HN 0.276 nan 8.240 nan 0.000 0.466 159 D N 0.655 121.109 120.400 0.091 0.000 2.340 159 D HA 0.067 4.707 4.640 0.001 0.000 0.220 159 D C 0.707 177.063 176.300 0.093 0.000 1.039 159 D CA -0.042 54.024 54.000 0.110 0.000 0.866 159 D CB -0.460 40.439 40.800 0.165 0.000 0.913 159 D HN 0.511 nan 8.370 nan 0.000 0.523 160 N N -0.176 118.569 118.700 0.075 0.000 2.406 160 N HA -0.014 4.726 4.740 0.001 0.000 0.265 160 N C 0.516 176.069 175.510 0.071 0.000 1.203 160 N CA 0.413 53.508 53.050 0.075 0.000 0.945 160 N CB 0.427 38.953 38.487 0.064 0.000 1.165 160 N HN 0.077 nan 8.380 nan 0.000 0.485 161 T N -1.567 113.034 114.554 0.078 0.000 2.986 161 T HA 0.016 4.367 4.350 0.001 0.000 0.264 161 T C 1.506 176.249 174.700 0.071 0.000 0.964 161 T CA 0.179 62.320 62.100 0.068 0.000 0.895 161 T CB -0.049 68.859 68.868 0.066 0.000 1.163 161 T HN 0.395 nan 8.240 nan 0.000 0.517 162 S N 0.839 116.593 115.700 0.089 0.000 2.486 162 S HA 0.525 4.996 4.470 0.001 0.000 0.220 162 S C 1.779 176.433 174.600 0.090 0.000 1.011 162 S CA 0.571 58.829 58.200 0.096 0.000 0.921 162 S CB -0.561 62.722 63.200 0.138 0.000 0.785 162 S HN 1.253 nan 8.310 nan 0.000 0.517 163 G N 2.011 110.867 108.800 0.092 0.000 2.556 163 G HA2 -0.330 3.630 3.960 0.001 0.000 0.283 163 G HA3 -0.330 3.630 3.960 0.001 0.000 0.283 163 G C 0.579 175.543 174.900 0.107 0.000 1.177 163 G CA 1.072 46.223 45.100 0.085 0.000 0.978 163 G HN 1.609 nan 8.290 nan 0.000 0.554 164 S N -0.506 115.244 115.700 0.083 0.000 2.846 164 S HA 0.673 5.144 4.470 0.001 0.000 0.249 164 S C 1.790 176.414 174.600 0.041 0.000 1.028 164 S CA 0.921 59.176 58.200 0.091 0.000 1.043 164 S CB 0.868 64.114 63.200 0.076 0.000 0.990 164 S HN 2.008 nan 8.310 nan 0.000 0.564 165 A N 1.917 124.753 122.820 0.028 0.000 1.930 165 A HA -0.025 4.296 4.320 0.001 0.000 0.217 165 A C 2.343 179.890 177.584 -0.062 0.000 1.175 165 A CA 1.087 53.115 52.037 -0.014 0.000 0.627 165 A CB -0.369 18.628 19.000 -0.004 0.000 0.815 165 A HN 0.503 nan 8.150 nan 0.000 0.443 166 Q N -1.458 118.315 119.800 -0.046 0.000 2.061 166 Q HA 0.161 4.502 4.340 0.001 0.000 0.195 166 Q C -0.371 175.323 176.000 -0.511 0.000 0.967 166 Q CA 0.782 56.454 55.803 -0.219 0.000 0.829 166 Q CB -0.032 28.696 28.738 -0.016 0.000 0.900 166 Q HN 0.590 nan 8.270 nan 0.000 0.450 167 F N 0.615 120.564 119.950 -0.002 0.000 2.563 167 F HA 0.320 4.847 4.527 0.001 0.000 0.316 167 F C -1.998 173.804 175.800 0.003 0.000 1.076 167 F CA -2.650 55.342 58.000 -0.013 0.000 0.921 167 F CB 1.603 40.586 39.000 -0.029 0.000 1.209 167 F HN -0.142 nan 8.300 nan 0.000 0.462 168 P HA 0.033 nan 4.420 nan 0.000 0.235 168 P C 0.074 177.475 177.300 0.170 0.000 1.765 168 P CA 0.375 63.545 63.100 0.116 0.000 1.034 168 P CB -0.134 31.612 31.700 0.076 0.000 1.984 169 V N -0.479 119.554 119.914 0.198 0.000 2.887 169 V HA 0.152 4.272 4.120 0.001 0.000 0.370 169 V C 1.331 177.590 176.094 0.276 0.000 1.322 169 V CA -0.316 62.137 62.300 0.254 0.000 1.267 169 V CB -0.089 31.880 31.823 0.243 0.000 1.344 169 V HN 0.047 nan 8.190 nan 0.000 0.573 170 L N 2.324 123.694 121.223 0.245 0.000 1.973 170 L HA 0.193 4.533 4.340 0.001 0.000 0.208 170 L C 2.637 179.648 176.870 0.236 0.000 1.073 170 L CA 2.797 57.775 54.840 0.230 0.000 0.746 170 L CB -0.958 41.249 42.059 0.246 0.000 0.891 170 L HN 0.353 nan 8.230 nan 0.000 0.433 171 A N -1.573 121.420 122.820 0.288 0.000 1.908 171 A HA -0.294 4.026 4.320 0.001 0.000 0.218 171 A C 2.299 179.964 177.584 0.135 0.000 1.181 171 A CA 1.985 54.109 52.037 0.145 0.000 0.627 171 A CB -1.268 17.761 19.000 0.048 0.000 0.818 171 A HN 0.661 nan 8.150 nan 0.000 0.445 172 Y N 0.401 120.757 120.300 0.093 0.000 2.036 172 Y HA -0.262 4.288 4.550 0.001 0.000 0.273 172 Y C 2.579 178.511 175.900 0.054 0.000 1.135 172 Y CA 2.280 60.428 58.100 0.080 0.000 1.106 172 Y CB -0.504 38.031 38.460 0.124 0.000 0.976 172 Y HN 0.255 nan 8.280 nan 0.000 0.483 173 R N -0.480 120.126 120.500 0.177 0.000 2.134 173 R HA -0.292 4.048 4.340 0.001 0.000 0.248 173 R C 2.358 178.627 176.300 -0.052 0.000 1.143 173 R CA 2.444 58.578 56.100 0.058 0.000 0.957 173 R CB -0.574 29.798 30.300 0.120 0.000 0.867 173 R HN 0.463 nan 8.270 nan 0.000 0.441 174 M N 0.114 119.703 119.600 -0.018 0.000 2.159 174 M HA -0.158 4.322 4.480 0.001 0.000 0.263 174 M C 2.561 178.799 176.300 -0.103 0.000 1.063 174 M CA 1.949 57.222 55.300 -0.045 0.000 1.110 174 M CB -0.348 32.245 32.600 -0.011 0.000 1.374 174 M HN 0.258 nan 8.290 nan 0.000 0.411 175 S N 0.186 115.801 115.700 -0.142 0.000 2.382 175 S HA -0.094 4.377 4.470 0.001 0.000 0.228 175 S C 1.883 176.346 174.600 -0.228 0.000 1.027 175 S CA 0.786 58.878 58.200 -0.180 0.000 0.991 175 S CB -0.240 62.842 63.200 -0.196 0.000 0.823 175 S HN 0.318 nan 8.310 nan 0.000 0.469 176 K N 1.719 121.932 120.400 -0.312 0.000 2.167 176 K HA 0.314 4.635 4.320 0.001 0.000 0.203 176 K C 2.449 178.895 176.600 -0.256 0.000 1.052 176 K CA 1.051 57.153 56.287 -0.308 0.000 0.956 176 K CB -0.982 31.290 32.500 -0.380 0.000 0.735 176 K HN 0.499 nan 8.250 nan 0.000 0.451 177 A N 1.561 124.259 122.820 -0.203 0.000 1.933 177 A HA -0.057 4.264 4.320 0.001 0.000 0.218 177 A C 2.386 179.881 177.584 -0.148 0.000 1.175 177 A CA 1.897 53.832 52.037 -0.170 0.000 0.628 177 A CB -0.465 18.470 19.000 -0.108 0.000 0.814 177 A HN 0.268 nan 8.150 nan 0.000 0.444 178 A N -0.419 122.324 122.820 -0.127 0.000 1.873 178 A HA -0.034 4.287 4.320 0.001 0.000 0.215 178 A C 2.059 179.602 177.584 -0.067 0.000 1.186 178 A CA 1.605 53.585 52.037 -0.096 0.000 0.616 178 A CB -0.536 18.405 19.000 -0.098 0.000 0.823 178 A HN 0.511 nan 8.150 nan 0.000 0.442 179 I N 0.538 121.058 120.570 -0.083 0.000 2.394 179 I HA -0.186 3.984 4.170 0.001 0.000 0.251 179 I C 1.605 177.726 176.117 0.008 0.000 1.136 179 I CA 1.391 62.694 61.300 0.004 0.000 1.425 179 I CB -0.454 37.524 38.000 -0.035 0.000 1.079 179 I HN 0.238 nan 8.210 nan 0.000 0.425 180 N N -0.216 118.398 118.700 -0.142 0.000 2.244 180 N HA -0.187 4.553 4.740 0.001 0.000 0.183 180 N C 1.707 177.115 175.510 -0.170 0.000 1.016 180 N CA 1.304 54.225 53.050 -0.216 0.000 0.866 180 N CB -0.409 37.856 38.487 -0.370 0.000 0.980 180 N HN 0.332 nan 8.380 nan 0.000 0.430 181 M N -0.472 119.049 119.600 -0.132 0.000 2.200 181 M HA 0.044 4.524 4.480 0.001 0.000 0.265 181 M C 1.622 177.902 176.300 -0.034 0.000 1.066 181 M CA 1.023 56.244 55.300 -0.132 0.000 1.127 181 M CB -0.560 31.982 32.600 -0.097 0.000 1.379 181 M HN 0.100 nan 8.290 nan 0.000 0.420 182 F N 0.438 120.312 119.950 -0.126 0.000 2.075 182 F HA 0.059 4.586 4.527 0.001 0.000 0.297 182 F C 2.062 177.820 175.800 -0.070 0.000 1.113 182 F CA 1.982 59.929 58.000 -0.088 0.000 1.218 182 F CB -1.261 37.694 39.000 -0.075 0.000 0.984 182 F HN 0.205 nan 8.300 nan 0.000 0.472 183 G N -0.156 108.485 108.800 -0.265 0.000 2.442 183 G HA2 -0.353 3.608 3.960 0.001 0.000 0.219 183 G HA3 -0.353 3.608 3.960 0.001 0.000 0.219 183 G C 1.753 176.513 174.900 -0.234 0.000 1.141 183 G CA 1.008 45.910 45.100 -0.331 0.000 0.763 183 G HN 0.351 nan 8.290 nan 0.000 0.554 184 R N 0.323 120.712 120.500 -0.184 0.000 2.073 184 R HA -0.033 4.307 4.340 0.001 0.000 0.234 184 R C 2.679 178.882 176.300 -0.162 0.000 1.134 184 R CA 2.279 58.270 56.100 -0.182 0.000 0.952 184 R CB -1.089 29.029 30.300 -0.303 0.000 0.850 184 R HN 0.305 nan 8.270 nan 0.000 0.433 185 T N 1.200 115.657 114.554 -0.162 0.000 2.701 185 T HA -0.107 4.244 4.350 0.001 0.000 0.263 185 T C 1.657 176.270 174.700 -0.144 0.000 1.040 185 T CA 1.277 63.307 62.100 -0.116 0.000 1.147 185 T CB -0.445 68.397 68.868 -0.044 0.000 0.865 185 T HN 0.173 nan 8.240 nan 0.000 0.426 186 L N 1.495 122.553 121.223 -0.274 0.000 2.043 186 L HA -0.130 4.211 4.340 0.001 0.000 0.212 186 L C 2.615 179.380 176.870 -0.175 0.000 1.075 186 L CA 1.992 56.660 54.840 -0.287 0.000 0.752 186 L CB -0.950 40.744 42.059 -0.608 0.000 0.891 186 L HN 0.265 nan 8.230 nan 0.000 0.432 187 A N -1.198 121.524 122.820 -0.163 0.000 1.873 187 A HA -0.226 4.094 4.320 0.001 0.000 0.218 187 A C 2.270 179.819 177.584 -0.058 0.000 1.193 187 A CA 2.456 54.441 52.037 -0.086 0.000 0.629 187 A CB -1.275 17.692 19.000 -0.055 0.000 0.826 187 A HN 0.313 nan 8.150 nan 0.000 0.447 188 V N 0.839 120.717 119.914 -0.061 0.000 2.233 188 V HA -0.273 3.848 4.120 0.001 0.000 0.247 188 V C 2.102 178.175 176.094 -0.036 0.000 1.050 188 V CA 2.392 64.667 62.300 -0.041 0.000 1.010 188 V CB -0.969 30.828 31.823 -0.044 0.000 0.637 188 V HN 0.550 nan 8.190 nan 0.000 0.444 189 D N -0.008 120.367 120.400 -0.041 0.000 2.311 189 D HA -0.109 4.531 4.640 0.001 0.000 0.212 189 D C 1.488 177.773 176.300 -0.025 0.000 0.972 189 D CA 1.128 55.112 54.000 -0.028 0.000 0.887 189 D CB -0.115 40.671 40.800 -0.023 0.000 0.915 189 D HN 0.400 nan 8.370 nan 0.000 0.497 190 L N -0.334 120.869 121.223 -0.034 0.000 2.857 190 L HA 0.183 4.523 4.340 0.001 0.000 0.249 190 L C 1.819 178.678 176.870 -0.018 0.000 1.172 190 L CA -0.280 54.545 54.840 -0.025 0.000 0.980 190 L CB 0.341 42.379 42.059 -0.035 0.000 1.299 190 L HN -0.194 nan 8.230 nan 0.000 0.535 191 K N 1.271 121.662 120.400 -0.016 0.000 1.991 191 K HA -0.190 4.131 4.320 0.001 0.000 0.212 191 K C 1.507 178.104 176.600 -0.005 0.000 1.049 191 K CA 1.923 58.205 56.287 -0.009 0.000 0.932 191 K CB -0.019 32.476 32.500 -0.008 0.000 0.717 191 K HN 0.143 nan 8.250 nan 0.000 0.441 192 D N 0.413 120.809 120.400 -0.006 0.000 2.218 192 D HA -0.125 4.515 4.640 0.001 0.000 0.204 192 D C 0.826 177.124 176.300 -0.003 0.000 0.976 192 D CA 1.303 55.301 54.000 -0.004 0.000 0.853 192 D CB -0.243 40.554 40.800 -0.004 0.000 0.939 192 D HN 0.436 nan 8.370 nan 0.000 0.481 193 D N -0.261 120.136 120.400 -0.005 0.000 2.355 193 D HA 0.013 4.654 4.640 0.001 0.000 0.218 193 D C 0.226 176.524 176.300 -0.003 0.000 1.004 193 D CA 0.072 54.070 54.000 -0.004 0.000 0.880 193 D CB -0.138 40.658 40.800 -0.005 0.000 0.911 193 D HN 0.185 nan 8.370 nan 0.000 0.528 194 N N -1.114 117.585 118.700 -0.002 0.000 2.863 194 N HA -0.196 4.545 4.740 0.001 0.000 0.245 194 N C -0.380 175.130 175.510 -0.000 0.000 1.001 194 N CA 0.199 53.250 53.050 0.000 0.000 0.901 194 N CB -0.899 37.589 38.487 0.001 0.000 1.124 194 N HN 0.144 nan 8.380 nan 0.000 0.582 195 V N 1.449 121.361 119.914 -0.005 0.000 2.461 195 V HA 0.423 4.544 4.120 0.001 0.000 0.275 195 V C 0.214 176.303 176.094 -0.007 0.000 1.047 195 V CA -0.681 61.615 62.300 -0.007 0.000 0.955 195 V CB 1.011 32.827 31.823 -0.011 0.000 0.988 195 V HN 0.204 nan 8.190 nan 0.000 0.471 196 L N 7.325 128.547 121.223 -0.002 0.000 2.426 196 L HA 0.563 4.904 4.340 0.001 0.000 0.271 196 L C -0.280 176.590 176.870 -0.001 0.000 1.169 196 L CA 0.682 55.528 54.840 0.011 0.000 0.836 196 L CB 1.548 43.618 42.059 0.019 0.000 1.112 196 L HN 0.649 nan 8.230 nan 0.000 0.465 197 V N 6.461 126.384 119.914 0.015 0.000 2.532 197 V HA 0.726 4.847 4.120 0.001 0.000 0.294 197 V C -1.463 174.671 176.094 0.068 0.000 1.036 197 V CA -0.213 62.087 62.300 -0.001 0.000 0.876 197 V CB 1.785 33.560 31.823 -0.079 0.000 1.012 197 V HN 0.586 nan 8.190 nan 0.000 0.432 198 V N 5.752 125.742 119.914 0.126 0.000 2.925 198 V HA 0.583 4.704 4.120 0.001 0.000 0.311 198 V C -0.299 175.980 176.094 0.308 0.000 1.104 198 V CA -0.822 61.628 62.300 0.250 0.000 0.954 198 V CB 2.536 34.587 31.823 0.380 0.000 1.022 198 V HN 0.927 nan 8.190 nan 0.000 0.427 199 N N 1.770 120.667 118.700 0.330 0.000 2.362 199 N HA 0.720 5.461 4.740 0.001 0.000 0.298 199 N C -1.531 174.277 175.510 0.496 0.000 1.048 199 N CA -0.391 52.919 53.050 0.433 0.000 0.858 199 N CB 2.040 40.737 38.487 0.351 0.000 1.218 199 N HN 0.425 nan 8.380 nan 0.000 0.488 200 F N 0.286 120.465 119.950 0.383 0.000 2.746 200 F HA 0.639 5.167 4.527 0.001 0.000 0.378 200 F C 0.052 176.000 175.800 0.246 0.000 1.165 200 F CA -0.861 57.301 58.000 0.271 0.000 1.089 200 F CB 1.311 40.468 39.000 0.263 0.000 1.439 200 F HN 0.333 nan 8.300 nan 0.000 0.516 201 C N 4.144 123.658 119.300 0.355 0.000 2.833 201 C HA 0.551 5.011 4.460 0.001 0.000 0.383 201 C C -2.926 172.188 174.990 0.206 0.000 1.058 201 C CA -1.426 57.738 59.018 0.243 0.000 1.259 201 C CB 0.427 28.272 27.740 0.176 0.000 1.726 201 C HN 0.489 nan 8.230 nan 0.000 0.484 202 P HA 0.283 nan 4.420 nan 0.000 0.276 202 P C 0.538 177.927 177.300 0.147 0.000 1.252 202 P CA 0.217 63.393 63.100 0.127 0.000 0.802 202 P CB 0.825 32.577 31.700 0.087 0.000 1.035 203 G N -0.192 108.699 108.800 0.151 0.000 3.325 203 G HA2 -0.014 3.947 3.960 0.001 0.000 0.242 203 G HA3 -0.014 3.947 3.960 0.001 0.000 0.242 203 G C 0.002 175.072 174.900 0.284 0.000 1.120 203 G CA -0.498 44.713 45.100 0.185 0.000 1.778 203 G HN 0.635 nan 8.290 nan 0.000 0.610 204 W N -0.661 120.679 121.300 0.067 0.000 4.140 204 W HA -0.199 4.461 4.660 0.001 0.000 0.438 204 W C -0.600 175.928 176.519 0.015 0.000 1.796 204 W CA -0.413 56.955 57.345 0.038 0.000 0.662 204 W CB -0.798 28.655 29.460 -0.011 0.000 2.887 204 W HN 0.224 nan 8.180 nan 0.000 0.780 220 Q N 0.402 120.189 119.800 -0.022 0.000 2.437 220 Q HA -0.083 4.258 4.340 0.001 0.000 0.210 220 Q C 1.377 177.356 176.000 -0.036 0.000 0.972 220 Q CA 1.969 57.754 55.803 -0.030 0.000 0.903 220 Q CB 0.089 28.817 28.738 -0.018 0.000 0.967 220 Q HN 0.448 nan 8.270 nan 0.000 0.486 221 S N 1.372 117.056 115.700 -0.026 0.000 2.348 221 S HA -0.118 4.353 4.470 0.001 0.000 0.219 221 S C 2.107 176.663 174.600 -0.073 0.000 1.033 221 S CA 1.665 59.850 58.200 -0.024 0.000 0.974 221 S CB -0.434 62.773 63.200 0.011 0.000 0.868 221 S HN 0.729 nan 8.310 nan 0.000 0.459 222 T N 0.048 114.553 114.554 -0.082 0.000 2.904 222 T HA 0.201 4.552 4.350 0.001 0.000 0.267 222 T C 1.905 176.483 174.700 -0.204 0.000 1.059 222 T CA 1.164 63.177 62.100 -0.145 0.000 1.137 222 T CB -0.731 68.078 68.868 -0.099 0.000 0.879 222 T HN 0.407 nan 8.240 nan 0.000 0.467 223 A N 2.095 124.831 122.820 -0.140 0.000 1.858 223 A HA -0.096 4.225 4.320 0.001 0.000 0.216 223 A C 2.340 179.821 177.584 -0.171 0.000 1.190 223 A CA 1.853 53.806 52.037 -0.139 0.000 0.617 223 A CB -0.999 17.950 19.000 -0.086 0.000 0.827 223 A HN 0.674 nan 8.150 nan 0.000 0.443 224 E N -0.169 119.949 120.200 -0.137 0.000 2.118 224 E HA -0.178 4.172 4.350 0.001 0.000 0.195 224 E C 1.896 178.371 176.600 -0.209 0.000 0.992 224 E CA 1.064 57.388 56.400 -0.126 0.000 0.804 224 E CB -0.257 29.402 29.700 -0.068 0.000 0.741 224 E HN 0.614 nan 8.360 nan 0.000 0.458 225 L N 0.248 121.283 121.223 -0.312 0.000 1.943 225 L HA -0.218 4.122 4.340 0.001 0.000 0.215 225 L C 2.681 178.930 176.870 -1.034 0.000 1.074 225 L CA 1.243 55.729 54.840 -0.590 0.000 0.759 225 L CB -0.547 41.127 42.059 -0.641 0.000 0.888 225 L HN 0.312 nan 8.230 nan 0.000 0.433 226 I N -0.651 119.287 120.570 -1.054 0.000 2.264 226 I HA -0.293 3.878 4.170 0.001 0.000 0.248 226 I C 2.725 178.631 176.117 -0.352 0.000 1.111 226 I CA 1.569 62.345 61.300 -0.873 0.000 1.382 226 I CB -0.360 37.361 38.000 -0.465 0.000 1.060 226 I HN 0.246 nan 8.210 nan 0.000 0.418 227 S N -0.101 115.437 115.700 -0.270 0.000 2.407 227 S HA -0.200 4.271 4.470 0.001 0.000 0.235 227 S C 1.953 176.501 174.600 -0.087 0.000 1.036 227 S CA 2.073 60.191 58.200 -0.137 0.000 1.013 227 S CB -0.584 62.549 63.200 -0.112 0.000 0.820 227 S HN 0.745 nan 8.310 nan 0.000 0.476 228 S N -0.888 114.756 115.700 -0.093 0.000 2.539 228 S HA 0.340 4.810 4.470 0.001 0.000 0.221 228 S C 1.120 175.757 174.600 0.062 0.000 0.987 228 S CA -0.449 57.742 58.200 -0.016 0.000 0.929 228 S CB -0.324 62.891 63.200 0.025 0.000 0.832 228 S HN 0.384 nan 8.310 nan 0.000 0.492 229 F N 3.706 123.525 119.950 -0.218 0.000 2.259 229 F HA 0.158 4.685 4.527 0.001 0.000 0.298 229 F C 1.774 177.492 175.800 -0.137 0.000 1.088 229 F CA 0.010 57.872 58.000 -0.229 0.000 1.358 229 F CB -0.757 38.115 39.000 -0.213 0.000 1.040 229 F HN 0.279 nan 8.300 nan 0.000 0.505 230 N N -0.062 118.691 118.700 0.090 0.000 2.515 230 N HA -0.080 4.661 4.740 0.001 0.000 0.185 230 N C 1.291 176.802 175.510 0.002 0.000 1.109 230 N CA 0.507 53.577 53.050 0.033 0.000 0.903 230 N CB -0.070 38.428 38.487 0.018 0.000 0.969 230 N HN 0.181 nan 8.380 nan 0.000 0.450 231 K N 0.582 120.965 120.400 -0.027 0.000 2.372 231 K HA 0.258 4.578 4.320 0.001 0.000 0.200 231 K C 0.190 176.718 176.600 -0.120 0.000 1.022 231 K CA -0.155 56.105 56.287 -0.046 0.000 1.125 231 K CB 0.507 32.977 32.500 -0.050 0.000 0.855 231 K HN 0.173 nan 8.250 nan 0.000 0.524 232 L N 3.258 124.382 121.223 -0.165 0.000 2.363 232 L HA 0.010 4.351 4.340 0.001 0.000 0.286 232 L C 0.578 177.508 176.870 0.100 0.000 1.106 232 L CA -0.270 54.446 54.840 -0.206 0.000 0.859 232 L CB 0.066 42.039 42.059 -0.144 0.000 1.223 232 L HN 0.159 nan 8.230 nan 0.000 0.446 233 D N 0.997 121.619 120.400 0.371 0.000 2.424 233 D HA 0.113 4.754 4.640 0.001 0.000 0.239 233 D C 0.654 177.063 176.300 0.182 0.000 1.246 233 D CA -0.360 53.763 54.000 0.205 0.000 1.129 233 D CB 0.293 41.173 40.800 0.134 0.000 1.199 233 D HN 0.146 nan 8.370 nan 0.000 0.584 234 N N -1.007 117.744 118.700 0.085 0.000 2.376 234 N HA -0.013 4.727 4.740 0.001 0.000 0.177 234 N C 1.532 177.053 175.510 0.017 0.000 1.024 234 N CA 1.117 54.198 53.050 0.052 0.000 0.893 234 N CB -0.141 38.361 38.487 0.025 0.000 0.980 234 N HN 0.415 nan 8.380 nan 0.000 0.439 235 S N -0.286 115.361 115.700 -0.088 0.000 2.507 235 S HA -0.072 4.399 4.470 0.001 0.000 0.235 235 S C 1.100 175.597 174.600 -0.171 0.000 0.988 235 S CA 0.655 58.749 58.200 -0.177 0.000 0.944 235 S CB -0.440 62.584 63.200 -0.294 0.000 0.762 235 S HN 0.420 nan 8.310 nan 0.000 0.526 236 H N 0.325 119.467 119.070 0.120 0.000 2.592 236 H HA 0.297 4.853 4.556 0.001 0.000 0.265 236 H C 0.313 175.818 175.328 0.296 0.000 0.955 236 H CA -0.191 56.004 56.048 0.245 0.000 1.175 236 H CB -0.376 29.390 29.762 0.006 0.000 1.433 236 H HN 0.380 nan 8.280 nan 0.000 0.537 237 N N 0.954 119.808 118.700 0.255 0.000 2.411 237 N HA 0.005 4.745 4.740 0.001 0.000 0.261 237 N C 1.137 176.737 175.510 0.150 0.000 1.248 237 N CA 1.390 54.544 53.050 0.173 0.000 0.885 237 N CB 0.224 38.770 38.487 0.097 0.000 1.062 237 N HN 0.541 nan 8.380 nan 0.000 0.471 238 G N 2.195 111.068 108.800 0.122 0.000 2.160 238 G HA2 -0.271 3.689 3.960 0.001 0.000 0.251 238 G HA3 -0.271 3.689 3.960 0.001 0.000 0.251 238 G C -0.012 174.988 174.900 0.166 0.000 1.008 238 G CA 0.195 45.345 45.100 0.083 0.000 0.724 238 G HN 0.653 nan 8.290 nan 0.000 0.514 239 R N -1.310 119.309 120.500 0.199 0.000 2.892 239 R HA 0.709 5.049 4.340 0.001 0.000 0.265 239 R C -1.170 175.048 176.300 -0.137 0.000 1.025 239 R CA -0.947 55.182 56.100 0.048 0.000 0.982 239 R CB 1.419 31.613 30.300 -0.178 0.000 1.185 239 R HN 0.142 nan 8.270 nan 0.000 0.484 240 F N 1.733 121.277 119.950 -0.678 0.000 2.458 240 F HA 0.563 5.090 4.527 0.001 0.000 0.336 240 F C -1.335 173.894 175.800 -0.952 0.000 1.114 240 F CA -1.302 56.373 58.000 -0.542 0.000 0.987 240 F CB 0.676 39.503 39.000 -0.288 0.000 1.130 240 F HN 0.356 nan 8.300 nan 0.000 0.458 241 F N 4.161 123.731 119.950 -0.633 0.000 2.664 241 F HA 0.575 5.102 4.527 0.001 0.000 0.317 241 F C -0.330 175.113 175.800 -0.595 0.000 1.108 241 F CA -1.040 56.543 58.000 -0.696 0.000 0.957 241 F CB 1.685 40.164 39.000 -0.868 0.000 1.365 241 F HN 0.225 nan 8.300 nan 0.000 0.475 242 M N 1.378 120.866 119.600 -0.187 0.000 2.359 242 M HA 0.381 4.861 4.480 0.001 0.000 0.322 242 M C 1.350 177.757 176.300 0.179 0.000 1.166 242 M CA -0.593 54.674 55.300 -0.055 0.000 1.067 242 M CB 1.724 34.207 32.600 -0.196 0.000 1.523 242 M HN 0.721 nan 8.290 nan 0.000 0.467 243 R N 1.349 121.999 120.500 0.250 0.000 2.139 243 R HA -0.198 4.142 4.340 0.001 0.000 0.243 243 R C 1.050 177.461 176.300 0.185 0.000 1.145 243 R CA 2.138 58.411 56.100 0.289 0.000 0.976 243 R CB -0.868 29.508 30.300 0.127 0.000 0.866 243 R HN 0.804 nan 8.270 nan 0.000 0.449 244 N N 1.700 120.455 118.700 0.092 0.000 2.521 244 N HA -0.091 4.650 4.740 0.001 0.000 0.188 244 N C 0.709 176.240 175.510 0.035 0.000 1.146 244 N CA 0.917 53.992 53.050 0.041 0.000 0.893 244 N CB 0.083 38.572 38.487 0.004 0.000 0.975 244 N HN 0.514 nan 8.380 nan 0.000 0.451 245 L N -1.892 119.373 121.223 0.071 0.000 4.892 245 L HA -0.225 4.115 4.340 0.001 0.000 0.403 245 L C 0.183 177.046 176.870 -0.010 0.000 0.913 245 L CA 0.470 55.290 54.840 -0.034 0.000 1.653 245 L CB -1.271 40.740 42.059 -0.079 0.000 1.780 245 L HN 0.292 nan 8.230 nan 0.000 0.597 246 K N 3.122 123.516 120.400 -0.009 0.000 2.339 246 K HA 0.253 4.574 4.320 0.001 0.000 0.286 246 K C -1.944 174.637 176.600 -0.031 0.000 1.050 246 K CA -1.301 54.966 56.287 -0.032 0.000 0.956 246 K CB 0.908 33.337 32.500 -0.119 0.000 0.990 246 K HN -0.057 nan 8.250 nan 0.000 0.475 247 P HA -0.031 nan 4.420 nan 0.000 0.272 247 P C -1.085 175.987 177.300 -0.381 0.000 1.223 247 P CA 0.043 63.057 63.100 -0.143 0.000 0.784 247 P CB 0.464 32.130 31.700 -0.056 0.000 0.923 248 Y N -0.062 119.946 120.300 -0.487 0.000 2.568 248 Y HA 0.235 4.786 4.550 0.001 0.000 0.327 248 Y C 1.778 177.423 175.900 -0.425 0.000 1.163 248 Y CA -0.286 57.589 58.100 -0.375 0.000 1.219 248 Y CB 1.355 39.604 38.460 -0.352 0.000 1.308 248 Y HN 0.406 nan 8.280 nan 0.000 0.503 249 E N 1.224 121.425 120.200 0.001 0.000 2.476 249 E HA 0.174 4.524 4.350 0.001 0.000 0.196 249 E C -1.157 175.430 176.600 -0.022 0.000 1.029 249 E CA 0.052 56.391 56.400 -0.101 0.000 0.896 249 E CB 0.223 29.937 29.700 0.024 0.000 1.012 249 E HN 0.474 nan 8.360 nan 0.000 0.475 250 F N 0.000 120.023 119.950 0.121 0.000 2.286 250 F HA 0.000 4.527 4.527 0.001 0.000 0.279 250 F CA 0.000 58.002 58.000 0.004 0.000 1.383 250 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574