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 2vhm_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 R N 2.694 123.194 120.500 -0.000 0.000 2.357 2 R HA 0.769 5.109 4.340 0.000 0.000 0.296 2 R C -1.364 174.935 176.300 -0.000 0.000 1.052 2 R CA -0.611 55.489 56.100 -0.000 0.000 0.988 2 R CB 0.994 31.294 30.300 -0.000 0.000 1.025 2 R HN 0.720 nan 8.270 nan 0.000 0.469 3 L N 3.671 124.894 121.223 -0.000 0.000 2.283 3 L HA 0.177 4.517 4.340 0.000 0.000 0.287 3 L C 0.260 177.130 176.870 -0.000 0.000 1.073 3 L CA -0.423 54.416 54.840 -0.000 0.000 0.822 3 L CB 0.871 42.929 42.059 -0.000 0.000 1.186 3 L HN 0.738 nan 8.230 nan 0.000 0.436 4 N N 0.571 119.271 118.700 -0.000 0.000 2.535 4 N HA -0.087 4.653 4.740 0.000 0.000 0.203 4 N C 1.348 176.858 175.510 -0.000 0.000 1.301 4 N CA 0.342 53.391 53.050 -0.000 0.000 0.859 4 N CB 0.025 38.512 38.487 -0.000 0.000 1.055 4 N HN 0.522 nan 8.380 nan 0.000 0.457 5 T N 0.122 114.675 114.554 -0.000 0.000 3.219 5 T HA 0.107 4.457 4.350 0.000 0.000 0.249 5 T C -0.127 174.572 174.700 -0.000 0.000 1.099 5 T CA -0.136 61.964 62.100 -0.000 0.000 0.988 5 T CB -0.309 68.559 68.868 -0.000 0.000 0.999 5 T HN 0.095 nan 8.240 nan 0.000 0.550 6 L N 0.907 122.130 121.223 -0.000 0.000 3.159 6 L HA -0.095 4.245 4.340 0.000 0.000 0.681 6 L C -0.216 176.654 176.870 -0.001 0.000 1.292 6 L CA 0.281 55.121 54.840 -0.000 0.000 1.187 6 L CB -3.178 38.880 42.059 -0.001 0.000 1.853 6 L HN 0.391 nan 8.230 nan 0.000 0.893 7 S N -1.009 114.691 115.700 -0.001 0.000 2.727 7 S HA 0.723 5.193 4.470 0.000 0.000 0.275 7 S C -2.458 172.142 174.600 -0.001 0.000 0.995 7 S CA -0.281 57.919 58.200 -0.001 0.000 0.893 7 S CB 2.045 65.245 63.200 -0.001 0.000 1.135 7 S HN 0.396 nan 8.310 nan 0.000 0.460 8 P HA 0.986 nan 4.420 nan 0.000 0.352 8 P C -1.861 175.439 177.300 -0.001 0.000 1.163 8 P CA -0.630 62.469 63.100 -0.001 0.000 0.775 8 P CB 0.972 32.672 31.700 -0.001 0.000 1.524 9 A N -0.505 122.314 122.820 -0.001 0.000 1.794 9 A HA 0.310 4.630 4.320 0.000 0.000 0.248 9 A C -0.248 177.335 177.584 -0.001 0.000 1.467 9 A CA -0.497 51.539 52.037 -0.001 0.000 1.390 9 A CB -0.915 18.085 19.000 -0.001 0.000 1.000 9 A HN 0.399 nan 8.150 nan 0.000 0.703 10 E N 0.422 120.622 120.200 -0.001 0.000 3.617 10 E HA 0.779 5.129 4.350 0.000 0.000 0.351 10 E C 0.707 177.306 176.600 -0.001 0.000 0.551 10 E CA -0.532 55.868 56.400 -0.001 0.000 2.098 10 E CB 0.544 30.244 29.700 -0.001 0.000 2.118 10 E HN 1.039 nan 8.360 nan 0.000 0.450 11 G N -0.768 108.032 108.800 -0.001 0.000 2.752 11 G HA2 0.469 4.429 3.960 0.000 0.000 0.298 11 G HA3 0.469 4.429 3.960 0.000 0.000 0.298 11 G C -0.638 174.262 174.900 -0.001 0.000 1.434 11 G CA 0.075 45.175 45.100 -0.001 0.000 1.004 11 G HN 0.411 nan 8.290 nan 0.000 0.560 12 S N 1.005 116.704 115.700 -0.001 0.000 5.110 12 S HA 0.318 4.788 4.470 0.000 0.000 0.164 12 S C 0.940 175.540 174.600 -0.001 0.000 1.346 12 S CA 0.253 58.453 58.200 -0.001 0.000 1.007 12 S CB 0.410 63.610 63.200 -0.001 0.000 2.054 12 S HN 1.043 nan 8.310 nan 0.000 0.659 13 K N 0.641 121.041 120.400 -0.001 0.000 2.447 13 K HA 0.447 4.767 4.320 0.000 0.000 0.205 13 K C 0.919 177.518 176.600 -0.001 0.000 1.059 13 K CA -0.285 56.002 56.287 -0.001 0.000 1.065 13 K CB 0.341 32.841 32.500 -0.001 0.000 0.885 13 K HN 0.114 nan 8.250 nan 0.000 0.545 14 K N 1.735 122.134 120.400 -0.001 0.000 2.442 14 K HA -0.002 4.318 4.320 0.000 0.000 0.200 14 K C -0.330 176.270 176.600 -0.001 0.000 1.045 14 K CA 0.987 57.274 56.287 -0.001 0.000 0.937 14 K CB -0.186 32.314 32.500 -0.001 0.000 0.757 14 K HN 0.520 nan 8.250 nan 0.000 0.474 15 A N -3.838 118.981 122.820 -0.001 0.000 2.555 15 A HA 0.493 4.813 4.320 0.000 0.000 0.299 15 A C 0.523 178.106 177.584 -0.001 0.000 0.962 15 A CA -0.319 51.717 52.037 -0.001 0.000 0.646 15 A CB -0.138 18.861 19.000 -0.001 0.000 1.327 15 A HN 0.031 nan 8.150 nan 0.000 0.428 16 G N -0.591 108.208 108.800 -0.001 0.000 2.719 16 G HA2 0.378 4.338 3.960 0.000 0.000 0.211 16 G HA3 0.378 4.338 3.960 0.000 0.000 0.211 16 G C 0.800 175.699 174.900 -0.001 0.000 1.140 16 G CA 1.032 46.132 45.100 -0.001 0.000 0.790 16 G HN 1.339 nan 8.290 nan 0.000 0.529 17 K N -1.921 118.478 120.400 -0.001 0.000 6.211 17 K HA -0.249 4.071 4.320 0.000 0.000 0.464 17 K C 1.024 177.623 176.600 -0.001 0.000 0.365 17 K CA 1.757 58.044 56.287 -0.001 0.000 1.948 17 K CB -0.752 31.747 32.500 -0.001 0.000 0.668 17 K HN 0.386 nan 8.250 nan 0.000 0.711 18 R N 0.927 121.426 120.500 -0.001 0.000 2.807 18 R HA 0.617 4.957 4.340 0.000 0.000 0.276 18 R C -1.687 174.613 176.300 -0.001 0.000 0.979 18 R CA -0.766 55.334 56.100 -0.001 0.000 0.928 18 R CB 1.537 31.837 30.300 -0.001 0.000 1.191 18 R HN 0.188 nan 8.270 nan 0.000 0.471 19 L N 2.956 124.178 121.223 -0.001 0.000 3.630 19 L HA 0.285 4.625 4.340 0.000 0.000 0.241 19 L C -1.170 175.700 176.870 -0.001 0.000 0.991 19 L CA 0.926 55.765 54.840 -0.001 0.000 1.324 19 L CB 0.704 42.762 42.059 -0.001 0.000 1.874 19 L HN 0.919 nan 8.230 nan 0.000 0.683 20 G N 4.124 112.924 108.800 -0.001 0.000 2.999 20 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 20 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 20 G C -0.142 174.757 174.900 -0.001 0.000 1.057 20 G CA 0.046 45.145 45.100 -0.001 0.000 0.784 20 G HN 1.143 nan 8.290 nan 0.000 0.575 21 R N 1.786 122.285 120.500 -0.001 0.000 2.584 21 R HA 0.723 5.063 4.340 0.000 0.000 0.253 21 R C 1.515 177.814 176.300 -0.001 0.000 1.251 21 R CA 0.206 56.306 56.100 -0.001 0.000 1.129 21 R CB -0.003 30.297 30.300 -0.001 0.000 1.239 21 R HN 2.324 nan 8.270 nan 0.000 0.595 22 G N 0.152 108.952 108.800 -0.001 0.000 2.361 22 G HA2 -0.251 3.709 3.960 0.000 0.000 0.294 22 G HA3 -0.251 3.709 3.960 0.000 0.000 0.294 22 G C 0.201 175.100 174.900 -0.001 0.000 1.004 22 G CA 0.666 45.766 45.100 -0.001 0.000 0.870 22 G HN 0.561 nan 8.290 nan 0.000 0.510 23 I N 1.149 121.718 120.570 -0.001 0.000 2.528 23 I HA 0.404 4.574 4.170 0.000 0.000 0.276 23 I C 1.212 177.328 176.117 -0.002 0.000 1.056 23 I CA 0.788 62.087 61.300 -0.001 0.000 1.858 23 I CB -0.731 37.269 38.000 -0.001 0.000 1.448 23 I HN 0.429 nan 8.210 nan 0.000 0.776 24 G N 0.678 109.477 108.800 -0.002 0.000 2.405 24 G HA2 0.223 4.183 3.960 0.000 0.000 0.303 24 G HA3 0.223 4.183 3.960 0.000 0.000 0.303 24 G C -0.946 173.953 174.900 -0.002 0.000 1.644 24 G CA -0.520 44.579 45.100 -0.002 0.000 0.899 24 G HN 0.036 nan 8.290 nan 0.000 0.667 25 S N 0.725 116.424 115.700 -0.002 0.000 2.486 25 S HA 0.493 4.963 4.470 0.000 0.000 0.144 25 S C 1.425 176.024 174.600 -0.002 0.000 1.542 25 S CA 0.879 59.078 58.200 -0.001 0.000 1.262 25 S CB -0.298 62.902 63.200 -0.000 0.000 1.462 25 S HN 2.661 nan 8.310 nan 0.000 0.381 26 G N 2.037 110.835 108.800 -0.003 0.000 2.291 26 G HA2 -0.303 3.657 3.960 0.000 0.000 0.287 26 G HA3 -0.303 3.657 3.960 0.000 0.000 0.287 26 G C 0.192 175.090 174.900 -0.003 0.000 0.998 26 G CA 1.484 46.582 45.100 -0.004 0.000 0.728 26 G HN 0.948 nan 8.290 nan 0.000 0.519 27 L N -3.390 117.832 121.223 -0.002 0.000 2.543 27 L HA 0.877 5.217 4.340 0.000 0.000 0.231 27 L C 1.890 178.759 176.870 -0.002 0.000 1.194 27 L CA -0.369 54.471 54.840 -0.001 0.000 0.823 27 L CB -0.563 41.496 42.059 -0.001 0.000 1.374 27 L HN 1.268 nan 8.230 nan 0.000 0.507 28 G N -1.921 106.878 108.800 -0.001 0.000 2.267 28 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 28 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 28 G C 0.453 175.352 174.900 -0.002 0.000 0.998 28 G CA 0.945 46.044 45.100 -0.002 0.000 0.620 28 G HN 0.992 nan 8.290 nan 0.000 0.529 29 K N -3.673 116.726 120.400 -0.002 0.000 4.915 29 K HA 0.252 4.572 4.320 0.000 0.000 0.681 29 K C 0.028 176.626 176.600 -0.002 0.000 0.780 29 K CA 1.040 57.326 56.287 -0.002 0.000 0.942 29 K CB -0.788 31.710 32.500 -0.003 0.000 1.916 29 K HN 0.817 nan 8.250 nan 0.000 0.928 30 T N -1.577 112.974 114.554 -0.005 0.000 5.269 30 T HA 0.131 4.481 4.350 0.000 0.000 0.323 30 T C 0.127 174.820 174.700 -0.012 0.000 0.952 30 T CA -0.025 62.071 62.100 -0.007 0.000 0.434 30 T CB -0.405 68.461 68.868 -0.002 0.000 0.604 30 T HN 0.667 nan 8.240 nan 0.000 0.349 31 G N 0.560 109.354 108.800 -0.011 0.000 2.469 31 G HA2 0.530 4.490 3.960 0.000 0.000 0.293 31 G HA3 0.530 4.490 3.960 0.000 0.000 0.293 31 G C 0.495 175.381 174.900 -0.023 0.000 0.982 31 G CA 0.466 45.557 45.100 -0.015 0.000 1.401 31 G HN 0.833 nan 8.290 nan 0.000 0.453 32 G N 2.192 110.970 108.800 -0.037 0.000 2.899 32 G HA2 0.223 4.183 3.960 0.000 0.000 0.137 32 G HA3 0.223 4.183 3.960 0.000 0.000 0.137 32 G C 0.755 175.614 174.900 -0.070 0.000 1.198 32 G CA -0.704 44.369 45.100 -0.044 0.000 1.126 32 G HN 0.463 nan 8.290 nan 0.000 0.589 33 R N 0.446 120.902 120.500 -0.074 0.000 2.421 33 R HA 0.323 4.663 4.340 0.000 0.000 0.208 33 R C 1.032 177.230 176.300 -0.170 0.000 1.103 33 R CA 0.877 56.922 56.100 -0.092 0.000 1.065 33 R CB -0.455 29.803 30.300 -0.068 0.000 0.839 33 R HN 0.740 nan 8.270 nan 0.000 0.480 34 G N -0.466 108.199 108.800 -0.225 0.000 2.435 34 G HA2 0.069 4.029 3.960 0.000 0.000 0.296 34 G HA3 0.069 4.029 3.960 0.000 0.000 0.296 34 G C -1.215 173.454 174.900 -0.384 0.000 1.240 34 G CA -0.920 43.886 45.100 -0.490 0.000 0.872 34 G HN 0.379 nan 8.290 nan 0.000 0.480 35 H N 0.845 119.915 119.070 0.000 0.000 2.749 35 H HA 0.336 4.892 4.556 0.000 0.000 0.306 35 H C 0.283 175.611 175.328 0.000 0.000 1.091 35 H CA -0.447 55.601 56.048 0.000 0.000 1.180 35 H CB -0.286 29.476 29.762 0.000 0.000 1.349 35 H HN 0.080 nan 8.280 nan 0.000 0.570 36 K N 1.689 122.112 120.400 0.039 0.000 2.320 36 K HA -0.067 4.253 4.320 0.000 0.000 0.269 36 K C 1.259 177.890 176.600 0.051 0.000 1.182 36 K CA 0.682 56.995 56.287 0.045 0.000 1.190 36 K CB 0.325 32.827 32.500 0.003 0.000 0.850 36 K HN 0.697 nan 8.250 nan 0.000 0.467 37 G N 2.010 110.847 108.800 0.062 0.000 2.433 37 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 37 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 37 G C 0.558 175.473 174.900 0.026 0.000 1.186 37 G CA 0.673 45.798 45.100 0.041 0.000 0.779 37 G HN 0.758 nan 8.290 nan 0.000 0.543 38 Q N -0.971 118.844 119.800 0.025 0.000 0.504 38 Q HA -0.278 4.062 4.340 0.000 0.000 0.256 38 Q C 0.689 176.699 176.000 0.017 0.000 1.088 38 Q CA 1.570 57.384 55.803 0.018 0.000 0.406 38 Q CB -1.240 27.505 28.738 0.012 0.000 5.333 38 Q HN 0.936 nan 8.270 nan 0.000 0.307 39 K N -0.253 120.156 120.400 0.015 0.000 2.927 39 K HA -0.298 4.022 4.320 0.000 0.000 0.265 39 K C 0.143 176.755 176.600 0.020 0.000 1.037 39 K CA 2.336 58.633 56.287 0.017 0.000 0.783 39 K CB -2.042 30.466 32.500 0.012 0.000 1.211 39 K HN 0.952 nan 8.250 nan 0.000 0.470 40 S N -0.539 115.173 115.700 0.021 0.000 3.077 40 S HA -0.286 4.184 4.470 0.000 0.000 0.307 40 S C 0.423 175.036 174.600 0.022 0.000 1.291 40 S CA 2.005 60.218 58.200 0.022 0.000 1.069 40 S CB -0.847 62.366 63.200 0.021 0.000 1.218 40 S HN 0.743 nan 8.310 nan 0.000 0.699 41 R N -1.596 118.916 120.500 0.020 0.000 3.854 41 R HA -0.196 4.144 4.340 0.000 0.000 0.430 41 R C 1.198 177.505 176.300 0.012 0.000 1.068 41 R CA 1.098 57.208 56.100 0.017 0.000 1.104 41 R CB -2.809 27.503 30.300 0.020 0.000 1.729 41 R HN 0.757 nan 8.270 nan 0.000 0.533 42 S N -1.318 114.391 115.700 0.016 0.000 2.446 42 S HA 0.103 4.573 4.470 0.000 0.000 0.200 42 S C 1.539 176.146 174.600 0.011 0.000 1.248 42 S CA 1.050 59.260 58.200 0.016 0.000 1.813 42 S CB -0.373 62.842 63.200 0.026 0.000 0.870 42 S HN 0.831 nan 8.310 nan 0.000 0.371 43 G N -1.565 107.242 108.800 0.012 0.000 4.554 43 G HA2 0.371 4.331 3.960 0.000 0.000 0.210 43 G HA3 0.371 4.331 3.960 0.000 0.000 0.210 43 G C 0.582 175.476 174.900 -0.010 0.000 0.674 43 G CA 0.311 45.411 45.100 0.001 0.000 0.801 43 G HN 1.055 nan 8.290 nan 0.000 0.555 44 G N 0.023 108.827 108.800 0.006 0.000 3.274 44 G HA2 0.473 4.433 3.960 0.000 0.000 0.250 44 G HA3 0.473 4.433 3.960 0.000 0.000 0.250 44 G C 0.597 175.493 174.900 -0.008 0.000 1.024 44 G CA 0.640 45.735 45.100 -0.008 0.000 0.840 44 G HN 0.867 nan 8.290 nan 0.000 0.522 45 G N 0.691 109.505 108.800 0.023 0.000 3.205 45 G HA2 0.469 4.429 3.960 0.000 0.000 0.343 45 G HA3 0.469 4.429 3.960 0.000 0.000 0.343 45 G C 0.280 175.177 174.900 -0.006 0.000 1.305 45 G CA -0.188 44.929 45.100 0.029 0.000 1.120 45 G HN 0.025 nan 8.290 nan 0.000 0.472 46 V N 2.541 122.428 119.914 -0.045 0.000 2.523 46 V HA 0.125 4.245 4.120 0.000 0.000 0.226 46 V C 1.596 177.675 176.094 -0.025 0.000 1.107 46 V CA 0.826 63.104 62.300 -0.037 0.000 1.121 46 V CB -0.346 31.443 31.823 -0.056 0.000 0.753 46 V HN 0.634 nan 8.190 nan 0.000 0.497 47 R N 1.656 122.134 120.500 -0.036 0.000 2.612 47 R HA 0.238 4.578 4.340 0.000 0.000 0.273 47 R C 1.123 177.416 176.300 -0.010 0.000 1.376 47 R CA 0.118 56.206 56.100 -0.020 0.000 1.171 47 R CB -0.715 29.570 30.300 -0.024 0.000 1.151 47 R HN 0.388 nan 8.270 nan 0.000 0.560 48 R N 3.350 123.857 120.500 0.012 0.000 2.320 48 R HA -0.351 3.989 4.340 0.000 0.000 0.194 48 R C 1.229 177.577 176.300 0.080 0.000 1.075 48 R CA 3.209 59.337 56.100 0.047 0.000 0.442 48 R CB -1.484 28.841 30.300 0.043 0.000 0.754 48 R HN 1.042 nan 8.270 nan 0.000 0.265 49 G N 0.303 109.146 108.800 0.071 0.000 2.397 49 G HA2 -0.325 3.635 3.960 0.000 0.000 0.312 49 G HA3 -0.325 3.635 3.960 0.000 0.000 0.312 49 G C 0.197 175.237 174.900 0.232 0.000 0.970 49 G CA 1.087 46.244 45.100 0.095 0.000 0.770 49 G HN 0.418 nan 8.290 nan 0.000 0.513 50 F N -0.281 119.667 119.950 -0.003 0.000 2.547 50 F HA 0.530 5.057 4.527 0.000 0.000 0.316 50 F C -0.485 175.311 175.800 -0.006 0.000 1.121 50 F CA -1.200 56.798 58.000 -0.004 0.000 0.911 50 F CB 1.878 40.877 39.000 -0.001 0.000 1.179 50 F HN 0.186 nan 8.300 nan 0.000 0.443 51 E N 2.993 123.124 120.200 -0.115 0.000 2.829 51 E HA 0.440 4.790 4.350 0.000 0.000 0.350 51 E C -0.701 175.741 176.600 -0.264 0.000 1.119 51 E CA -0.649 55.664 56.400 -0.144 0.000 0.764 51 E CB 0.865 30.528 29.700 -0.061 0.000 1.576 51 E HN 0.596 nan 8.360 nan 0.000 0.379 52 G N -0.078 108.486 108.800 -0.393 0.000 2.887 52 G HA2 0.579 4.539 3.960 0.000 0.000 0.277 52 G HA3 0.579 4.539 3.960 0.000 0.000 0.277 52 G C 0.652 175.407 174.900 -0.243 0.000 1.346 52 G CA -0.804 44.049 45.100 -0.411 0.000 1.058 52 G HN 1.067 nan 8.290 nan 0.000 0.535 53 G N -0.872 107.817 108.800 -0.185 0.000 2.395 53 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 53 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 53 G C 0.515 175.301 174.900 -0.191 0.000 0.998 53 G CA 1.122 46.155 45.100 -0.110 0.000 1.046 53 G HN 0.815 nan 8.290 nan 0.000 0.513 54 Q N -0.842 118.843 119.800 -0.192 0.000 2.681 54 Q HA 0.101 4.441 4.340 0.000 0.000 0.286 54 Q C 2.296 178.177 176.000 -0.199 0.000 1.231 54 Q CA 0.818 56.511 55.803 -0.184 0.000 1.043 54 Q CB 0.101 28.753 28.738 -0.144 0.000 1.336 54 Q HN 0.636 nan 8.270 nan 0.000 0.516 55 M N -0.437 119.073 119.600 -0.150 0.000 2.659 55 M HA 0.121 4.601 4.480 0.000 0.000 0.243 55 M C -1.791 174.429 176.300 -0.134 0.000 1.111 55 M CA 0.040 55.261 55.300 -0.133 0.000 1.070 55 M CB -1.103 31.442 32.600 -0.091 0.000 1.525 55 M HN 0.274 nan 8.290 nan 0.000 0.517 56 P HA 0.152 nan 4.420 nan 0.000 0.200 56 P C 0.579 177.768 177.300 -0.185 0.000 1.198 56 P CA 0.249 63.269 63.100 -0.134 0.000 0.892 56 P CB -0.069 31.570 31.700 -0.103 0.000 0.724 57 L N -1.507 119.564 121.223 -0.253 0.000 2.356 57 L HA -0.052 4.288 4.340 0.000 0.000 0.241 57 L C 1.339 178.026 176.870 -0.305 0.000 1.242 57 L CA 0.183 54.895 54.840 -0.214 0.000 0.820 57 L CB -2.291 39.705 42.059 -0.104 0.000 1.124 57 L HN 0.412 nan 8.230 nan 0.000 0.584 58 Y N -2.319 117.968 120.300 -0.022 0.000 4.789 58 Y HA -0.370 4.180 4.550 -0.000 0.000 0.207 58 Y C 1.691 177.579 175.900 -0.019 0.000 1.001 58 Y CA 1.210 59.298 58.100 -0.021 0.000 1.819 58 Y CB -1.447 37.001 38.460 -0.020 0.000 1.609 58 Y HN 0.694 nan 8.280 nan 0.000 0.557 59 R N 1.179 121.662 120.500 -0.029 0.000 2.561 59 R HA 0.200 4.540 4.340 0.000 0.000 0.213 59 R C 0.718 176.999 176.300 -0.031 0.000 0.885 59 R CA 0.353 56.436 56.100 -0.028 0.000 1.002 59 R CB -0.128 30.136 30.300 -0.060 0.000 1.432 59 R HN 0.378 nan 8.270 nan 0.000 0.651 60 R N 1.848 122.318 120.500 -0.050 0.000 3.266 60 R HA 0.289 4.629 4.340 0.000 0.000 0.224 60 R C -1.175 175.116 176.300 -0.015 0.000 1.525 60 R CA -0.260 55.822 56.100 -0.031 0.000 1.364 60 R CB -0.066 30.210 30.300 -0.040 0.000 1.276 60 R HN -0.067 nan 8.270 nan 0.000 0.660 61 L N 4.008 125.225 121.223 -0.010 0.000 2.334 61 L HA 0.610 4.950 4.340 0.000 0.000 0.276 61 L C -1.727 175.114 176.870 -0.048 0.000 1.014 61 L CA -1.855 52.979 54.840 -0.011 0.000 0.815 61 L CB 0.948 43.010 42.059 0.004 0.000 1.268 61 L HN 0.553 nan 8.230 nan 0.000 0.428 62 P HA -0.221 nan 4.420 nan 0.000 0.298 62 P C -1.165 176.033 177.300 -0.170 0.000 1.957 62 P CA 0.422 63.443 63.100 -0.132 0.000 1.746 62 P CB 0.169 31.755 31.700 -0.190 0.000 0.269 63 K N -0.127 120.128 120.400 -0.242 0.000 2.375 63 K HA 0.585 4.905 4.320 0.000 0.000 0.249 63 K C -1.275 175.142 176.600 -0.304 0.000 0.942 63 K CA -0.595 55.596 56.287 -0.161 0.000 0.806 63 K CB 1.002 33.464 32.500 -0.063 0.000 1.227 63 K HN 0.320 nan 8.250 nan 0.000 0.430 64 F N 1.784 121.771 119.950 0.062 0.000 2.513 64 F HA 0.300 4.827 4.527 0.000 0.000 0.358 64 F C 0.845 176.578 175.800 -0.111 0.000 1.118 64 F CA -0.951 57.053 58.000 0.006 0.000 1.037 64 F CB 1.846 40.885 39.000 0.066 0.000 1.276 64 F HN 0.682 nan 8.300 nan 0.000 0.446 65 G N 2.202 110.810 108.800 -0.320 0.000 2.611 65 G HA2 0.521 4.481 3.960 0.000 0.000 0.273 65 G HA3 0.521 4.481 3.960 0.000 0.000 0.273 65 G C -1.257 173.189 174.900 -0.757 0.000 1.305 65 G CA -0.228 44.115 45.100 -1.262 0.000 1.010 65 G HN 0.553 nan 8.290 nan 0.000 0.509 66 F N -2.999 116.982 119.950 0.051 0.000 2.651 66 F HA 0.373 4.900 4.527 -0.000 0.000 0.327 66 F C 0.512 176.329 175.800 0.028 0.000 1.133 66 F CA -0.777 57.246 58.000 0.038 0.000 1.076 66 F CB 1.342 40.366 39.000 0.039 0.000 1.315 66 F HN 0.474 nan 8.300 nan 0.000 0.499 67 T N -0.065 114.594 114.554 0.176 0.000 3.067 67 T HA 0.015 4.365 4.350 0.000 0.000 0.261 67 T C 0.864 175.639 174.700 0.123 0.000 1.110 67 T CA 1.320 63.488 62.100 0.114 0.000 1.113 67 T CB -0.418 68.489 68.868 0.065 0.000 0.917 67 T HN 1.415 nan 8.240 nan 0.000 0.499 68 S N 1.597 117.384 115.700 0.144 0.000 3.681 68 S HA -0.188 4.282 4.470 0.000 0.000 0.473 68 S C 0.180 174.819 174.600 0.064 0.000 0.830 68 S CA 0.653 58.909 58.200 0.093 0.000 1.355 68 S CB -1.946 61.308 63.200 0.091 0.000 0.892 68 S HN 1.103 nan 8.310 nan 0.000 0.649 69 R N 1.160 121.695 120.500 0.058 0.000 2.492 69 R HA -0.063 4.277 4.340 0.000 0.000 0.272 69 R C 1.231 177.559 176.300 0.046 0.000 0.965 69 R CA 1.145 57.275 56.100 0.051 0.000 1.093 69 R CB 0.220 30.549 30.300 0.048 0.000 0.868 69 R HN 0.664 nan 8.270 nan 0.000 0.425 70 K N 3.318 123.748 120.400 0.050 0.000 2.056 70 K HA 0.086 4.406 4.320 0.000 0.000 0.205 70 K C 0.717 177.349 176.600 0.053 0.000 1.035 70 K CA 0.707 57.023 56.287 0.048 0.000 0.955 70 K CB -0.554 31.978 32.500 0.053 0.000 0.769 70 K HN 0.702 nan 8.250 nan 0.000 0.447 71 A N 2.101 124.973 122.820 0.086 0.000 2.500 71 A HA 0.280 4.600 4.320 0.000 0.000 0.286 71 A C 1.217 178.831 177.584 0.050 0.000 1.170 71 A CA 0.446 52.556 52.037 0.122 0.000 0.951 71 A CB -1.664 17.465 19.000 0.215 0.000 0.965 71 A HN 0.735 nan 8.150 nan 0.000 0.551 72 A N 2.995 125.805 122.820 -0.016 0.000 2.810 72 A HA -0.275 4.045 4.320 0.000 0.000 0.594 72 A C 1.722 179.296 177.584 -0.017 0.000 0.726 72 A CA 2.273 54.285 52.037 -0.041 0.000 2.086 72 A CB -0.958 17.981 19.000 -0.101 0.000 1.033 72 A HN 0.969 nan 8.150 nan 0.000 0.655 73 I N -1.127 119.425 120.570 -0.030 0.000 3.194 73 I HA 0.014 4.184 4.170 0.000 0.000 0.271 73 I C 1.110 177.228 176.117 0.001 0.000 1.150 73 I CA 1.197 62.491 61.300 -0.010 0.000 1.440 73 I CB -0.448 37.544 38.000 -0.014 0.000 1.276 73 I HN 0.875 nan 8.210 nan 0.000 0.457 74 T N 1.745 116.283 114.554 -0.026 0.000 3.720 74 T HA -0.200 4.150 4.350 0.000 0.000 0.381 74 T C 0.399 175.114 174.700 0.024 0.000 0.763 74 T CA 0.137 62.234 62.100 -0.005 0.000 1.957 74 T CB -2.551 66.353 68.868 0.060 0.000 1.767 74 T HN 0.482 nan 8.240 nan 0.000 0.743 75 A N 0.796 123.621 122.820 0.008 0.000 2.586 75 A HA 0.409 4.729 4.320 0.000 0.000 0.231 75 A C 0.664 178.260 177.584 0.021 0.000 1.055 75 A CA -0.067 51.977 52.037 0.012 0.000 0.756 75 A CB 0.106 19.108 19.000 0.003 0.000 0.988 75 A HN 0.812 nan 8.150 nan 0.000 0.509 76 E N 1.393 121.606 120.200 0.021 0.000 2.414 76 E HA 0.162 4.512 4.350 0.000 0.000 0.263 76 E C 1.007 177.619 176.600 0.019 0.000 1.000 76 E CA 0.129 56.543 56.400 0.024 0.000 0.914 76 E CB 0.262 29.974 29.700 0.019 0.000 0.948 76 E HN 0.528 nan 8.360 nan 0.000 0.444 77 I N 1.602 122.185 120.570 0.022 0.000 2.237 77 I HA -0.460 3.710 4.170 0.000 0.000 0.245 77 I C 0.442 176.566 176.117 0.012 0.000 1.013 77 I CA 2.229 63.540 61.300 0.019 0.000 1.298 77 I CB 0.055 38.066 38.000 0.018 0.000 0.995 77 I HN 0.860 nan 8.210 nan 0.000 0.422 78 R N -3.170 117.336 120.500 0.010 0.000 3.799 78 R HA 0.110 4.450 4.340 0.000 0.000 0.263 78 R C -1.176 175.128 176.300 0.007 0.000 0.932 78 R CA -0.798 55.307 56.100 0.007 0.000 0.831 78 R CB -0.673 29.630 30.300 0.005 0.000 1.381 78 R HN -0.134 nan 8.270 nan 0.000 0.531 79 L N 1.564 122.790 121.223 0.005 0.000 2.544 79 L HA 0.213 4.553 4.340 0.000 0.000 0.240 79 L C 0.457 177.330 176.870 0.004 0.000 1.421 79 L CA 1.095 55.937 54.840 0.004 0.000 1.206 79 L CB -0.500 41.561 42.059 0.003 0.000 1.463 79 L HN 0.774 nan 8.230 nan 0.000 0.437 80 S N 0.711 116.414 115.700 0.005 0.000 3.237 80 S HA -0.237 4.232 4.470 0.000 0.000 0.329 80 S C 0.640 175.243 174.600 0.004 0.000 0.881 80 S CA 0.523 58.726 58.200 0.005 0.000 1.297 80 S CB -0.865 62.338 63.200 0.005 0.000 0.866 80 S HN 0.626 nan 8.310 nan 0.000 0.473 81 D N 1.519 121.922 120.400 0.004 0.000 3.035 81 D HA 0.401 5.041 4.640 0.000 0.000 0.290 81 D C 0.468 176.770 176.300 0.003 0.000 1.360 81 D CA -0.199 53.803 54.000 0.003 0.000 0.862 81 D CB 0.274 41.075 40.800 0.003 0.000 1.078 81 D HN 0.456 nan 8.370 nan 0.000 0.487 82 L N 0.348 121.573 121.223 0.004 0.000 2.490 82 L HA 0.603 4.943 4.340 0.000 0.000 0.245 82 L C 0.834 177.706 176.870 0.003 0.000 1.185 82 L CA -0.731 54.111 54.840 0.004 0.000 0.813 82 L CB 0.370 42.431 42.059 0.005 0.000 1.233 82 L HN 0.214 nan 8.230 nan 0.000 0.489 83 A N 0.407 123.229 122.820 0.003 0.000 3.424 83 A HA -0.199 4.121 4.320 0.000 0.000 0.648 83 A C 0.650 178.235 177.584 0.002 0.000 0.793 83 A CA 0.431 52.469 52.037 0.002 0.000 0.762 83 A CB -0.633 18.369 19.000 0.002 0.000 3.582 83 A HN 0.824 nan 8.150 nan 0.000 0.543 84 K N -1.819 118.582 120.400 0.002 0.000 2.948 84 K HA -0.191 4.129 4.320 0.000 0.000 0.253 84 K C 0.692 177.293 176.600 0.001 0.000 0.970 84 K CA 1.297 57.584 56.287 0.001 0.000 0.716 84 K CB -1.764 30.736 32.500 0.001 0.000 1.249 84 K HN 1.740 nan 8.250 nan 0.000 0.483 85 V N -1.164 118.751 119.914 0.001 0.000 4.690 85 V HA -0.088 4.032 4.120 0.000 0.000 0.461 85 V C -0.011 176.083 176.094 0.001 0.000 1.965 85 V CA 0.287 62.588 62.300 0.001 0.000 2.119 85 V CB 0.320 32.144 31.823 0.001 0.000 1.047 85 V HN 0.163 nan 8.190 nan 0.000 0.373 86 E N 1.098 121.299 120.200 0.002 0.000 2.311 86 E HA 0.502 4.852 4.350 0.000 0.000 0.198 86 E C 1.555 178.156 176.600 0.002 0.000 1.115 86 E CA 0.706 57.107 56.400 0.002 0.000 1.140 86 E CB 0.065 29.767 29.700 0.003 0.000 1.204 86 E HN 0.760 nan 8.360 nan 0.000 0.446 87 G N 0.372 109.173 108.800 0.001 0.000 2.454 87 G HA2 -0.351 3.609 3.960 0.000 0.000 0.225 87 G HA3 -0.351 3.609 3.960 0.000 0.000 0.225 87 G C 1.132 176.032 174.900 0.001 0.000 1.138 87 G CA 0.388 45.489 45.100 0.001 0.000 0.667 87 G HN 1.039 nan 8.290 nan 0.000 0.512 88 G N -1.464 107.337 108.800 0.002 0.000 2.279 88 G HA2 0.011 3.971 3.960 0.000 0.000 0.223 88 G HA3 0.011 3.971 3.960 0.000 0.000 0.223 88 G C 1.445 176.347 174.900 0.002 0.000 1.015 88 G CA 1.456 46.557 45.100 0.002 0.000 0.621 88 G HN 2.195 nan 8.290 nan 0.000 0.506 89 V N 3.940 123.855 119.914 0.002 0.000 2.032 89 V HA 0.410 4.530 4.120 0.000 0.000 0.233 89 V C 1.292 177.388 176.094 0.003 0.000 1.578 89 V CA 0.198 62.500 62.300 0.003 0.000 1.560 89 V CB -0.855 30.970 31.823 0.002 0.000 1.556 89 V HN 0.625 nan 8.190 nan 0.000 0.496 90 V N 5.259 125.175 119.914 0.004 0.000 3.098 90 V HA 0.110 4.230 4.120 0.000 0.000 0.298 90 V C 1.156 177.253 176.094 0.005 0.000 1.200 90 V CA 1.408 63.711 62.300 0.004 0.000 1.321 90 V CB 0.551 32.377 31.823 0.004 0.000 0.947 90 V HN 1.100 nan 8.190 nan 0.000 0.513 91 D N 0.928 121.332 120.400 0.006 0.000 1.897 91 D HA -0.128 4.512 4.640 0.000 0.000 0.262 91 D C -0.107 176.199 176.300 0.010 0.000 0.501 91 D CA 0.567 54.572 54.000 0.008 0.000 1.323 91 D CB -0.874 39.931 40.800 0.009 0.000 1.416 91 D HN 1.096 nan 8.370 nan 0.000 0.785 92 L N 0.470 121.698 121.223 0.008 0.000 2.142 92 L HA 0.113 4.453 4.340 0.000 0.000 0.520 92 L C -2.046 174.828 176.870 0.008 0.000 1.000 92 L CA 0.411 55.255 54.840 0.008 0.000 1.127 92 L CB -0.802 41.262 42.059 0.010 0.000 1.974 92 L HN 0.405 nan 8.230 nan 0.000 1.081 93 N N 3.547 122.250 118.700 0.005 0.000 2.653 93 N HA 0.552 5.293 4.740 0.000 0.000 0.261 93 N C -0.106 175.404 175.510 -0.001 0.000 1.216 93 N CA 0.852 53.903 53.050 0.003 0.000 0.784 93 N CB 1.543 40.032 38.487 0.003 0.000 1.327 93 N HN 0.899 nan 8.380 nan 0.000 0.539 94 T N 0.831 115.383 114.554 -0.002 0.000 13.989 94 T HA -0.272 4.078 4.350 0.000 0.000 0.419 94 T C -0.347 174.350 174.700 -0.005 0.000 1.441 94 T CA 0.818 62.914 62.100 -0.006 0.000 2.338 94 T CB -1.281 67.582 68.868 -0.009 0.000 2.768 94 T HN 0.244 nan 8.240 nan 0.000 0.355 95 L N 2.908 124.128 121.223 -0.005 0.000 3.359 95 L HA 0.237 4.577 4.340 0.000 0.000 0.303 95 L C 0.398 177.267 176.870 -0.003 0.000 1.333 95 L CA 1.483 56.320 54.840 -0.004 0.000 1.193 95 L CB -1.444 40.612 42.059 -0.004 0.000 1.490 95 L HN 0.294 nan 8.230 nan 0.000 0.419 96 K N 0.894 121.293 120.400 -0.003 0.000 2.316 96 K HA 0.713 5.033 4.320 0.000 0.000 0.251 96 K C 0.292 176.891 176.600 -0.002 0.000 0.934 96 K CA -0.210 56.076 56.287 -0.002 0.000 0.802 96 K CB 1.842 34.342 32.500 -0.001 0.000 1.171 96 K HN 0.198 nan 8.250 nan 0.000 0.426 97 A N 1.534 124.354 122.820 -0.001 0.000 2.827 97 A HA 0.584 4.904 4.320 0.000 0.000 0.300 97 A C 0.393 177.976 177.584 -0.001 0.000 1.237 97 A CA 0.290 52.326 52.037 -0.001 0.000 0.964 97 A CB -0.211 18.789 19.000 -0.001 0.000 1.143 97 A HN 0.640 nan 8.150 nan 0.000 0.554 98 A N -0.396 122.424 122.820 -0.001 0.000 2.374 98 A HA 0.405 4.725 4.320 0.000 0.000 0.212 98 A C -0.275 177.309 177.584 0.000 0.000 1.747 98 A CA 0.036 52.073 52.037 -0.000 0.000 1.235 98 A CB 0.125 19.125 19.000 0.000 0.000 0.997 98 A HN 0.265 nan 8.150 nan 0.000 0.456 99 N N 0.138 118.838 118.700 0.000 0.000 3.987 99 N HA 0.164 4.904 4.740 0.000 0.000 0.170 99 N C -1.594 173.916 175.510 0.000 0.000 1.436 99 N CA 0.030 53.080 53.050 0.001 0.000 0.843 99 N CB 0.331 38.819 38.487 0.002 0.000 1.734 99 N HN 0.481 nan 8.380 nan 0.000 0.746 100 I N 1.126 121.696 120.570 -0.001 0.000 2.822 100 I HA 0.479 4.649 4.170 0.000 0.000 0.312 100 I C 0.515 176.630 176.117 -0.003 0.000 1.011 100 I CA -0.585 60.714 61.300 -0.002 0.000 1.105 100 I CB 1.601 39.599 38.000 -0.004 0.000 1.291 100 I HN 0.336 nan 8.210 nan 0.000 0.474 101 I N 3.100 123.667 120.570 -0.006 0.000 4.288 101 I HA 0.477 4.647 4.170 0.000 0.000 0.331 101 I C 0.333 176.441 176.117 -0.015 0.000 1.322 101 I CA 0.322 61.617 61.300 -0.008 0.000 1.149 101 I CB 0.268 38.264 38.000 -0.007 0.000 1.112 101 I HN 0.727 nan 8.210 nan 0.000 0.403 102 G N 2.796 111.587 108.800 -0.015 0.000 3.429 102 G HA2 -0.178 3.782 3.960 0.000 0.000 0.605 102 G HA3 -0.178 3.782 3.960 0.000 0.000 0.605 102 G C -0.256 174.629 174.900 -0.026 0.000 0.973 102 G CA -0.325 44.763 45.100 -0.019 0.000 0.774 102 G HN 0.133 nan 8.290 nan 0.000 0.422 103 I N 4.092 124.648 120.570 -0.024 0.000 2.372 103 I HA 0.175 4.345 4.170 0.000 0.000 0.298 103 I C 1.302 177.398 176.117 -0.035 0.000 1.137 103 I CA 0.858 62.140 61.300 -0.030 0.000 1.314 103 I CB 0.146 38.133 38.000 -0.023 0.000 1.444 103 I HN 0.827 nan 8.210 nan 0.000 0.541 104 Q N 6.075 125.845 119.800 -0.049 0.000 1.428 104 Q HA 0.012 4.352 4.340 0.000 0.000 0.141 104 Q C 0.518 176.467 176.000 -0.085 0.000 0.707 104 Q CA -0.120 55.650 55.803 -0.056 0.000 0.663 104 Q CB -0.147 28.565 28.738 -0.043 0.000 1.145 104 Q HN 0.478 nan 8.270 nan 0.000 0.340 105 I N 0.814 121.327 120.570 -0.095 0.000 2.671 105 I HA 0.266 4.436 4.170 0.000 0.000 0.175 105 I C 1.147 177.123 176.117 -0.234 0.000 1.409 105 I CA 0.621 61.835 61.300 -0.144 0.000 0.573 105 I CB -0.125 37.812 38.000 -0.105 0.000 1.881 105 I HN 0.248 nan 8.210 nan 0.000 1.051 106 E N -0.346 119.657 120.200 -0.329 0.000 2.628 106 E HA 0.098 4.448 4.350 0.000 0.000 0.275 106 E C 0.254 176.667 176.600 -0.311 0.000 1.118 106 E CA -0.123 55.994 56.400 -0.472 0.000 1.989 106 E CB -0.021 29.112 29.700 -0.944 0.000 2.738 106 E HN 0.542 nan 8.360 nan 0.000 1.053 107 F N 1.366 121.317 119.950 0.002 0.000 2.403 107 F HA 0.789 5.316 4.527 0.000 0.000 0.326 107 F C 1.365 177.166 175.800 0.001 0.000 1.099 107 F CA -0.432 57.569 58.000 0.002 0.000 1.036 107 F CB 1.404 40.405 39.000 0.002 0.000 1.336 107 F HN 0.319 nan 8.300 nan 0.000 0.497 108 A N -0.679 122.262 122.820 0.200 0.000 1.786 108 A HA 0.374 4.694 4.320 0.000 0.000 0.208 108 A C 0.417 178.045 177.584 0.074 0.000 1.787 108 A CA 0.020 52.116 52.037 0.099 0.000 1.125 108 A CB -0.096 18.946 19.000 0.071 0.000 1.082 108 A HN 0.684 nan 8.150 nan 0.000 0.534 109 K N -2.477 117.962 120.400 0.065 0.000 1.279 109 K HA -0.176 4.144 4.320 0.000 0.000 0.731 109 K C 0.285 176.903 176.600 0.029 0.000 1.968 109 K CA 1.087 57.398 56.287 0.040 0.000 1.135 109 K CB -1.305 31.218 32.500 0.038 0.000 2.074 109 K HN 0.609 nan 8.250 nan 0.000 0.473 110 V N -0.307 119.620 119.914 0.021 0.000 3.602 110 V HA 0.133 4.253 4.120 0.000 0.000 0.186 110 V C 0.199 176.300 176.094 0.013 0.000 1.444 110 V CA 0.489 62.798 62.300 0.016 0.000 1.221 110 V CB 0.023 31.854 31.823 0.013 0.000 1.180 110 V HN 0.890 nan 8.190 nan 0.000 0.554 111 I N -0.070 120.506 120.570 0.011 0.000 9.254 111 I HA -0.216 3.954 4.170 0.000 0.000 0.126 111 I C -1.419 174.702 176.117 0.007 0.000 1.868 111 I CA 0.345 61.650 61.300 0.009 0.000 2.042 111 I CB -0.618 37.387 38.000 0.009 0.000 3.981 111 I HN 0.312 nan 8.210 nan 0.000 0.171 112 L N 4.529 125.755 121.223 0.005 0.000 2.494 112 L HA 0.587 4.927 4.340 0.000 0.000 0.251 112 L C 1.013 177.885 176.870 0.004 0.000 1.119 112 L CA 0.326 55.169 54.840 0.004 0.000 1.026 112 L CB 0.353 42.414 42.059 0.003 0.000 1.370 112 L HN 0.900 nan 8.230 nan 0.000 0.426 113 A N 2.364 125.186 122.820 0.004 0.000 3.748 113 A HA 0.672 4.992 4.320 0.000 0.000 0.180 113 A C 0.653 178.239 177.584 0.003 0.000 1.758 113 A CA 0.244 52.283 52.037 0.003 0.000 1.736 113 A CB -0.323 18.679 19.000 0.004 0.000 1.559 113 A HN 0.512 nan 8.150 nan 0.000 0.575 114 G N -0.451 108.351 108.800 0.003 0.000 2.468 114 G HA2 0.517 4.477 3.960 0.000 0.000 0.320 114 G HA3 0.517 4.477 3.960 0.000 0.000 0.320 114 G C -0.272 174.629 174.900 0.002 0.000 1.137 114 G CA 0.605 45.707 45.100 0.002 0.000 0.984 114 G HN 0.884 nan 8.290 nan 0.000 0.462 115 E N 0.201 120.403 120.200 0.002 0.000 8.880 115 E HA -0.197 4.153 4.350 0.000 0.000 0.183 115 E C 0.687 177.288 176.600 0.002 0.000 1.450 115 E CA 1.834 58.235 56.400 0.002 0.000 2.521 115 E CB -0.553 29.148 29.700 0.002 0.000 1.229 115 E HN 1.110 nan 8.360 nan 0.000 0.443 116 V N -5.250 114.666 119.914 0.002 0.000 6.182 116 V HA 0.653 4.773 4.120 0.000 0.000 0.066 116 V C 0.690 176.785 176.094 0.002 0.000 0.823 116 V CA 0.859 63.160 62.300 0.002 0.000 1.135 116 V CB 0.631 32.455 31.823 0.003 0.000 2.051 116 V HN 1.040 nan 8.190 nan 0.000 0.544 117 T N -3.205 111.350 114.554 0.002 0.000 3.750 117 T HA 0.201 4.551 4.350 0.000 0.000 0.210 117 T C 0.742 175.442 174.700 0.002 0.000 0.699 117 T CA 1.958 64.059 62.100 0.002 0.000 1.027 117 T CB 0.206 69.075 68.868 0.002 0.000 0.856 117 T HN 1.032 nan 8.240 nan 0.000 0.334 118 T N 0.625 115.180 114.554 0.002 0.000 3.865 118 T HA 0.192 4.542 4.350 0.000 0.000 0.335 118 T C -2.879 171.822 174.700 0.002 0.000 0.914 118 T CA 0.261 62.362 62.100 0.002 0.000 1.194 118 T CB -0.726 68.143 68.868 0.001 0.000 1.003 118 T HN 0.344 nan 8.240 nan 0.000 0.618 119 P HA 0.565 nan 4.420 nan 0.000 0.280 119 P C -1.389 175.913 177.300 0.002 0.000 1.300 119 P CA 0.035 63.136 63.100 0.002 0.000 0.785 119 P CB 1.152 32.853 31.700 0.002 0.000 0.874 120 V N 3.514 123.429 119.914 0.003 0.000 2.972 120 V HA 0.224 4.344 4.120 0.000 0.000 0.256 120 V C -1.088 175.008 176.094 0.004 0.000 1.564 120 V CA -0.298 62.004 62.300 0.003 0.000 0.895 120 V CB 1.258 33.083 31.823 0.004 0.000 1.143 120 V HN 0.558 nan 8.190 nan 0.000 0.480 121 T N 3.728 118.284 114.554 0.004 0.000 2.853 121 T HA 0.677 5.027 4.350 0.000 0.000 0.317 121 T C -0.411 174.292 174.700 0.006 0.000 1.059 121 T CA -0.555 61.547 62.100 0.004 0.000 0.954 121 T CB 1.084 69.955 68.868 0.004 0.000 0.994 121 T HN 1.016 nan 8.240 nan 0.000 0.479 122 V N 5.112 125.029 119.914 0.006 0.000 2.277 122 V HA 0.408 4.528 4.120 0.000 0.000 0.269 122 V C 0.850 176.949 176.094 0.009 0.000 1.036 122 V CA -1.126 61.179 62.300 0.008 0.000 0.821 122 V CB -0.528 31.301 31.823 0.009 0.000 1.052 122 V HN 0.918 nan 8.190 nan 0.000 0.462 123 R N 2.303 122.809 120.500 0.009 0.000 2.541 123 R HA 0.817 5.157 4.340 0.000 0.000 0.263 123 R C 0.717 177.026 176.300 0.015 0.000 1.112 123 R CA -0.108 55.999 56.100 0.011 0.000 1.170 123 R CB 0.599 30.905 30.300 0.010 0.000 1.167 123 R HN 0.896 nan 8.270 nan 0.000 0.582 124 G N 0.126 108.938 108.800 0.020 0.000 2.155 124 G HA2 -0.011 3.949 3.960 0.000 0.000 0.135 124 G HA3 -0.011 3.949 3.960 0.000 0.000 0.135 124 G C -0.409 174.512 174.900 0.034 0.000 1.023 124 G CA -0.466 44.651 45.100 0.027 0.000 0.688 124 G HN 1.089 nan 8.290 nan 0.000 0.499 125 L N -4.048 117.192 121.223 0.028 0.000 0.809 125 L HA 0.194 4.534 4.340 0.000 0.000 0.364 125 L C -0.061 176.824 176.870 0.024 0.000 1.004 125 L CA 0.773 55.629 54.840 0.027 0.000 1.222 125 L CB -1.074 41.010 42.059 0.041 0.000 0.271 125 L HN 1.774 nan 8.230 nan 0.000 0.176 126 R N 0.063 120.570 120.500 0.012 0.000 1.002 126 R HA 0.162 4.502 4.340 0.000 0.000 0.430 126 R C -1.057 175.249 176.300 0.009 0.000 1.355 126 R CA 0.692 56.797 56.100 0.009 0.000 1.047 126 R CB -0.924 29.386 30.300 0.017 0.000 3.187 126 R HN 1.980 nan 8.270 nan 0.000 0.514 127 V N 0.891 120.808 119.914 0.004 0.000 2.789 127 V HA 0.745 4.865 4.120 0.000 0.000 0.311 127 V C 0.620 176.716 176.094 0.003 0.000 1.073 127 V CA -0.504 61.799 62.300 0.005 0.000 0.921 127 V CB 2.282 34.107 31.823 0.003 0.000 1.009 127 V HN 0.805 nan 8.190 nan 0.000 0.426 128 T N -0.094 114.463 114.554 0.004 0.000 2.910 128 T HA 0.318 4.668 4.350 0.000 0.000 0.293 128 T C 0.955 175.656 174.700 0.002 0.000 1.015 128 T CA -0.290 61.812 62.100 0.003 0.000 1.094 128 T CB 1.669 70.540 68.868 0.004 0.000 0.968 128 T HN 0.878 nan 8.240 nan 0.000 0.521 129 K N 1.855 122.255 120.400 0.000 0.000 2.108 129 K HA -0.279 4.041 4.320 0.000 0.000 0.219 129 K C 2.285 178.885 176.600 0.000 0.000 1.054 129 K CA 2.322 58.609 56.287 -0.000 0.000 0.945 129 K CB -0.950 31.550 32.500 -0.001 0.000 0.728 129 K HN 0.838 nan 8.250 nan 0.000 0.462 130 G N -0.487 108.314 108.800 0.001 0.000 2.404 130 G HA2 -0.158 3.802 3.960 0.000 0.000 0.214 130 G HA3 -0.158 3.802 3.960 0.000 0.000 0.214 130 G C 1.554 176.455 174.900 0.002 0.000 1.189 130 G CA 0.831 45.932 45.100 0.001 0.000 0.789 130 G HN 0.470 nan 8.290 nan 0.000 0.533 131 A N 0.756 123.578 122.820 0.003 0.000 2.032 131 A HA -0.118 4.202 4.320 0.000 0.000 0.221 131 A C 2.298 179.884 177.584 0.003 0.000 1.165 131 A CA 2.288 54.328 52.037 0.003 0.000 0.645 131 A CB -0.430 18.573 19.000 0.005 0.000 0.807 131 A HN 0.321 nan 8.150 nan 0.000 0.453 132 R N 0.144 120.646 120.500 0.002 0.000 2.094 132 R HA -0.124 4.216 4.340 0.000 0.000 0.239 132 R C 2.140 178.441 176.300 0.001 0.000 1.137 132 R CA 2.339 58.440 56.100 0.002 0.000 0.943 132 R CB -0.865 29.435 30.300 0.001 0.000 0.850 132 R HN 0.422 nan 8.270 nan 0.000 0.433 133 A N -0.361 122.460 122.820 0.001 0.000 1.935 133 A HA 0.206 4.526 4.320 0.000 0.000 0.214 133 A C 2.312 179.897 177.584 0.001 0.000 1.178 133 A CA 1.158 53.195 52.037 0.001 0.000 0.640 133 A CB -0.842 18.158 19.000 0.001 0.000 0.825 133 A HN 0.456 nan 8.150 nan 0.000 0.447 134 A N 0.380 123.201 122.820 0.002 0.000 1.917 134 A HA -0.092 4.228 4.320 0.000 0.000 0.219 134 A C 1.561 179.146 177.584 0.002 0.000 1.182 134 A CA 1.524 53.562 52.037 0.002 0.000 0.633 134 A CB -0.618 18.383 19.000 0.002 0.000 0.819 134 A HN 0.506 nan 8.150 nan 0.000 0.448 135 I N -0.507 120.064 120.570 0.002 0.000 3.837 135 I HA 0.099 4.269 4.170 0.000 0.000 0.332 135 I C 1.354 177.472 176.117 0.002 0.000 1.484 135 I CA 0.158 61.460 61.300 0.003 0.000 1.223 135 I CB -0.025 37.977 38.000 0.003 0.000 1.257 135 I HN 0.260 nan 8.210 nan 0.000 0.421 136 E N 2.470 122.671 120.200 0.002 0.000 2.230 136 E HA 0.040 4.390 4.350 0.000 0.000 0.192 136 E C 1.690 178.291 176.600 0.001 0.000 0.987 136 E CA 0.389 56.790 56.400 0.001 0.000 0.841 136 E CB 0.211 29.911 29.700 0.001 0.000 0.783 136 E HN 0.452 nan 8.360 nan 0.000 0.481 137 A N 0.193 123.014 122.820 0.001 0.000 3.004 137 A HA 0.552 4.872 4.320 0.000 0.000 0.252 137 A C 0.281 177.866 177.584 0.002 0.000 1.802 137 A CA 0.712 52.750 52.037 0.001 0.000 1.424 137 A CB -1.224 17.776 19.000 0.001 0.000 1.005 137 A HN 0.301 nan 8.150 nan 0.000 0.631 138 A N -0.985 121.836 122.820 0.002 0.000 3.828 138 A HA 0.617 4.937 4.320 0.000 0.000 0.260 138 A C 0.027 177.612 177.584 0.002 0.000 0.983 138 A CA -0.043 51.995 52.037 0.002 0.000 0.549 138 A CB -0.436 18.565 19.000 0.003 0.000 1.718 138 A HN 1.531 nan 8.150 nan 0.000 0.841 139 G N -0.387 108.415 108.800 0.002 0.000 2.744 139 G HA2 0.544 4.504 3.960 0.000 0.000 0.309 139 G HA3 0.544 4.504 3.960 0.000 0.000 0.309 139 G C 0.759 175.661 174.900 0.003 0.000 1.328 139 G CA 0.826 45.928 45.100 0.003 0.000 1.034 139 G HN 1.768 nan 8.290 nan 0.000 0.518 140 G N 1.435 110.237 108.800 0.003 0.000 2.462 140 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 140 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 140 G C 1.498 176.401 174.900 0.004 0.000 1.121 140 G CA 1.118 46.220 45.100 0.003 0.000 0.758 140 G HN 0.682 nan 8.290 nan 0.000 0.559 141 K N 0.093 120.495 120.400 0.003 0.000 1.783 141 K HA -0.332 3.988 4.320 0.000 0.000 0.115 141 K C 0.917 177.519 176.600 0.004 0.000 1.071 141 K CA 2.025 58.314 56.287 0.004 0.000 0.377 141 K CB -1.342 31.161 32.500 0.005 0.000 0.613 141 K HN 1.429 nan 8.250 nan 0.000 0.922 142 I N -1.377 119.196 120.570 0.006 0.000 6.943 142 I HA -0.128 4.042 4.170 0.000 0.000 0.126 142 I C -0.514 175.606 176.117 0.006 0.000 1.832 142 I CA 0.776 62.080 61.300 0.007 0.000 2.037 142 I CB -0.519 37.484 38.000 0.005 0.000 3.569 142 I HN 0.502 nan 8.210 nan 0.000 0.169 143 E N 8.096 128.302 120.200 0.009 0.000 2.166 143 E HA 0.639 4.989 4.350 0.000 0.000 0.275 143 E C -0.996 175.612 176.600 0.013 0.000 0.941 143 E CA -0.179 56.226 56.400 0.009 0.000 0.784 143 E CB 1.973 31.679 29.700 0.011 0.000 1.115 143 E HN 0.785 nan 8.360 nan 0.000 0.399 144 E N 0.000 120.205 120.200 0.009 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.405 56.400 0.008 0.000 0.976 144 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440