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 1vs6_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 2.957 123.457 120.500 0.000 0.000 2.605 2 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 2 R C -1.060 175.240 176.300 0.000 0.000 1.418 2 R CA 0.008 56.108 56.100 0.000 0.000 1.102 2 R CB -0.767 29.533 30.300 0.000 0.000 1.131 2 R HN 0.639 nan 8.270 nan 0.000 0.554 3 L N 4.063 125.286 121.223 0.000 0.000 2.410 3 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 3 L C 0.579 177.449 176.870 0.000 0.000 1.144 3 L CA 0.074 54.914 54.840 0.000 0.000 0.863 3 L CB 0.434 42.493 42.059 0.000 0.000 1.140 3 L HN 0.390 nan 8.230 nan 0.000 0.463 4 N N 0.443 119.143 118.700 0.000 0.000 2.546 4 N HA 0.037 4.777 4.740 -0.000 0.000 0.286 4 N C 0.804 176.314 175.510 0.000 0.000 1.259 4 N CA -0.004 53.046 53.050 0.000 0.000 0.939 4 N CB 0.647 39.134 38.487 0.000 0.000 1.243 4 N HN 0.503 nan 8.380 nan 0.000 0.511 5 T N 0.236 114.790 114.554 0.000 0.000 3.169 5 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 5 T C 0.502 175.202 174.700 0.000 0.000 1.111 5 T CA 0.032 62.132 62.100 0.000 0.000 1.010 5 T CB -0.209 68.659 68.868 0.000 0.000 0.984 5 T HN 0.202 nan 8.240 nan 0.000 0.537 6 L N 0.769 121.992 121.223 0.000 0.000 4.351 6 L HA -0.126 4.214 4.340 -0.000 0.000 0.410 6 L C -0.267 176.603 176.870 0.000 0.000 1.150 6 L CA 0.540 55.380 54.840 0.000 0.000 0.961 6 L CB -3.137 38.922 42.059 0.000 0.000 2.130 6 L HN 0.344 nan 8.230 nan 0.000 0.787 7 S N 0.294 115.994 115.700 0.000 0.000 2.689 7 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 7 S C -1.828 172.772 174.600 0.000 0.000 1.176 7 S CA -0.886 57.315 58.200 0.000 0.000 1.014 7 S CB 2.809 66.009 63.200 0.000 0.000 1.071 7 S HN 0.193 nan 8.310 nan 0.000 0.478 8 P HA 0.542 nan 4.420 nan 0.000 0.271 8 P C -0.961 176.339 177.300 0.000 0.000 1.216 8 P CA -0.474 62.626 63.100 0.000 0.000 0.776 8 P CB 0.880 32.580 31.700 0.000 0.000 0.881 9 A N 2.250 125.070 122.820 0.000 0.000 3.453 9 A HA 0.260 4.580 4.320 -0.000 0.000 0.262 9 A C 0.590 178.174 177.584 0.000 0.000 1.026 9 A CA -0.545 51.492 52.037 0.000 0.000 0.938 9 A CB 0.116 19.116 19.000 0.000 0.000 1.246 9 A HN 0.545 nan 8.150 nan 0.000 0.546 10 E N 0.367 120.567 120.200 0.000 0.000 3.015 10 E HA 0.555 4.905 4.350 -0.000 0.000 0.334 10 E C 0.774 177.374 176.600 0.000 0.000 0.651 10 E CA 0.226 56.626 56.400 0.000 0.000 1.585 10 E CB 0.309 30.009 29.700 0.000 0.000 2.009 10 E HN 0.784 nan 8.360 nan 0.000 0.525 11 G N 0.743 109.543 108.800 0.000 0.000 3.163 11 G HA2 0.149 4.109 3.960 -0.000 0.000 0.266 11 G HA3 0.149 4.109 3.960 -0.000 0.000 0.266 11 G C -0.194 174.706 174.900 0.000 0.000 3.692 11 G CA 0.217 45.317 45.100 0.000 0.000 0.490 11 G HN 0.267 nan 8.290 nan 0.000 0.318 12 S N 1.513 117.213 115.700 0.000 0.000 2.696 12 S HA 0.505 4.975 4.470 -0.000 0.000 0.172 12 S C 1.537 176.137 174.600 0.000 0.000 0.767 12 S CA 1.280 59.480 58.200 0.000 0.000 0.856 12 S CB 0.274 63.474 63.200 0.000 0.000 0.782 12 S HN 0.885 nan 8.310 nan 0.000 0.582 13 K N -1.591 118.809 120.400 0.000 0.000 2.924 13 K HA 0.441 4.761 4.320 -0.000 0.000 0.232 13 K C 0.387 176.987 176.600 0.000 0.000 1.932 13 K CA -0.120 56.167 56.287 0.000 0.000 1.209 13 K CB -0.053 32.447 32.500 0.000 0.000 2.242 13 K HN 0.096 nan 8.250 nan 0.000 0.463 14 K N 0.207 120.607 120.400 0.000 0.000 4.998 14 K HA -0.262 4.058 4.320 -0.000 0.000 0.444 14 K C 0.555 177.155 176.600 0.000 0.000 0.393 14 K CA 2.240 58.527 56.287 0.000 0.000 1.908 14 K CB -1.746 30.754 32.500 0.000 0.000 0.757 14 K HN 0.713 nan 8.250 nan 0.000 0.588 15 A N -1.471 121.349 122.820 0.000 0.000 5.972 15 A HA 0.574 4.894 4.320 -0.000 0.000 0.138 15 A C -0.984 176.600 177.584 0.000 0.000 0.987 15 A CA 0.565 52.602 52.037 0.000 0.000 1.278 15 A CB 0.294 19.294 19.000 0.000 0.000 2.349 15 A HN 0.957 nan 8.150 nan 0.000 1.122 16 G N 0.274 109.074 108.800 0.000 0.000 2.902 16 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 16 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 16 G C -0.114 174.786 174.900 -0.000 0.000 3.296 16 G CA 0.462 45.562 45.100 -0.000 0.000 0.614 16 G HN 0.846 nan 8.290 nan 0.000 0.354 17 K N -0.137 120.263 120.400 -0.000 0.000 2.265 17 K HA -0.255 4.065 4.320 -0.000 0.000 0.102 17 K C 1.074 177.674 176.600 -0.000 0.000 1.250 17 K CA 1.885 58.172 56.287 -0.000 0.000 0.615 17 K CB -0.477 32.023 32.500 -0.000 0.000 0.481 17 K HN 1.181 nan 8.250 nan 0.000 1.041 18 R N -0.176 120.323 120.500 -0.000 0.000 2.762 18 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 18 R C -1.410 174.890 176.300 -0.000 0.000 1.038 18 R CA -0.796 55.303 56.100 -0.000 0.000 0.906 18 R CB 0.406 30.706 30.300 -0.000 0.000 1.259 18 R HN 0.310 nan 8.270 nan 0.000 0.457 19 L N 1.500 122.723 121.223 -0.000 0.000 2.345 19 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 19 L C 1.029 177.899 176.870 -0.000 0.000 0.999 19 L CA 0.759 55.599 54.840 -0.000 0.000 0.849 19 L CB -0.032 42.027 42.059 -0.000 0.000 1.220 19 L HN 1.109 nan 8.230 nan 0.000 0.422 20 G N 4.003 112.803 108.800 -0.000 0.000 2.593 20 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.237 20 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.237 20 G C -0.260 174.640 174.900 -0.001 0.000 1.312 20 G CA 0.099 45.198 45.100 -0.001 0.000 0.896 20 G HN 0.930 nan 8.290 nan 0.000 0.574 21 R N -1.033 119.467 120.500 -0.001 0.000 2.795 21 R HA 0.653 4.993 4.340 -0.000 0.000 0.268 21 R C 0.493 176.792 176.300 -0.001 0.000 1.041 21 R CA 0.011 56.110 56.100 -0.001 0.000 0.927 21 R CB 1.018 31.317 30.300 -0.001 0.000 1.235 21 R HN 2.720 nan 8.270 nan 0.000 0.463 22 G N 1.194 109.993 108.800 -0.002 0.000 2.402 22 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.241 22 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.241 22 G C -0.500 174.400 174.900 -0.001 0.000 0.871 22 G CA 0.168 45.267 45.100 -0.002 0.000 1.232 22 G HN 0.480 nan 8.290 nan 0.000 0.369 23 I N 1.728 122.298 120.570 -0.001 0.000 2.495 23 I HA 0.566 4.736 4.170 -0.000 0.000 0.277 23 I C 0.747 176.863 176.117 -0.001 0.000 1.045 23 I CA 0.027 61.327 61.300 -0.001 0.000 1.135 23 I CB 1.353 39.353 38.000 -0.000 0.000 1.241 23 I HN 1.389 nan 8.210 nan 0.000 0.469 24 G N 3.393 112.193 108.800 -0.000 0.000 3.436 24 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.685 24 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.685 24 G C 0.294 175.194 174.900 -0.001 0.000 1.039 24 G CA -0.022 45.078 45.100 0.000 0.000 0.879 24 G HN 0.622 nan 8.290 nan 0.000 0.478 25 S N 1.090 116.790 115.700 0.000 0.000 2.474 25 S HA 0.318 4.788 4.470 -0.000 0.000 0.235 25 S C 2.203 176.802 174.600 -0.001 0.000 0.997 25 S CA 2.109 60.309 58.200 -0.001 0.000 0.949 25 S CB -0.315 62.885 63.200 0.001 0.000 0.766 25 S HN 2.723 nan 8.310 nan 0.000 0.517 26 G N 0.071 108.871 108.800 -0.000 0.000 2.143 26 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.175 26 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.175 26 G C -0.073 174.828 174.900 0.002 0.000 1.004 26 G CA 0.052 45.152 45.100 -0.000 0.000 0.671 26 G HN 0.447 nan 8.290 nan 0.000 0.512 27 L N -0.715 120.510 121.223 0.004 0.000 2.491 27 L HA 0.755 5.095 4.340 -0.000 0.000 0.164 27 L C 2.364 179.237 176.870 0.006 0.000 0.979 27 L CA 1.039 55.882 54.840 0.006 0.000 1.124 27 L CB -0.907 41.156 42.059 0.006 0.000 1.685 27 L HN 1.319 nan 8.230 nan 0.000 0.467 28 G N -2.385 106.419 108.800 0.007 0.000 2.212 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 28 G C 0.406 175.311 174.900 0.008 0.000 0.978 28 G CA 0.929 46.033 45.100 0.007 0.000 0.632 28 G HN 0.689 nan 8.290 nan 0.000 0.537 29 K N -3.453 116.952 120.400 0.009 0.000 4.340 29 K HA 0.316 4.636 4.320 -0.000 0.000 0.585 29 K C 0.905 177.513 176.600 0.014 0.000 0.885 29 K CA 0.815 57.108 56.287 0.011 0.000 0.862 29 K CB -0.585 31.921 32.500 0.011 0.000 1.669 29 K HN 0.622 nan 8.250 nan 0.000 0.748 30 T N -2.668 111.896 114.554 0.017 0.000 3.367 30 T HA 0.213 4.563 4.350 -0.000 0.000 0.273 30 T C 0.907 175.621 174.700 0.023 0.000 0.879 30 T CA 0.755 62.867 62.100 0.020 0.000 0.952 30 T CB -0.357 68.529 68.868 0.030 0.000 1.236 30 T HN 0.777 nan 8.240 nan 0.000 0.532 31 G N 1.335 110.150 108.800 0.026 0.000 2.368 31 G HA2 0.382 4.342 3.960 -0.000 0.000 0.247 31 G HA3 0.382 4.342 3.960 -0.000 0.000 0.247 31 G C 0.765 175.678 174.900 0.022 0.000 0.855 31 G CA 0.609 45.726 45.100 0.028 0.000 0.943 31 G HN 1.609 nan 8.290 nan 0.000 0.374 32 G N 2.357 111.174 108.800 0.028 0.000 2.297 32 G HA2 0.319 4.279 3.960 -0.000 0.000 0.209 32 G HA3 0.319 4.279 3.960 -0.000 0.000 0.209 32 G C 0.115 175.017 174.900 0.003 0.000 1.267 32 G CA 0.326 45.434 45.100 0.015 0.000 1.127 32 G HN 1.785 nan 8.290 nan 0.000 0.498 33 R N 0.365 120.853 120.500 -0.021 0.000 2.758 33 R HA 0.444 4.784 4.340 -0.000 0.000 0.263 33 R C 1.570 177.795 176.300 -0.124 0.000 1.010 33 R CA 1.497 57.561 56.100 -0.059 0.000 1.114 33 R CB -0.213 30.057 30.300 -0.050 0.000 0.985 33 R HN 2.675 nan 8.270 nan 0.000 0.439 34 G N 1.063 109.709 108.800 -0.257 0.000 2.238 34 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.270 34 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.270 34 G C -0.015 174.497 174.900 -0.647 0.000 0.977 34 G CA 1.338 46.172 45.100 -0.443 0.000 0.639 34 G HN 1.920 nan 8.290 nan 0.000 0.544 35 H N -0.807 118.265 119.070 0.003 0.000 2.262 35 H HA -0.135 4.421 4.556 0.000 0.000 0.319 35 H C 0.713 176.044 175.328 0.004 0.000 0.947 35 H CA 1.269 57.319 56.048 0.003 0.000 1.060 35 H CB -2.068 27.695 29.762 0.003 0.000 1.605 35 H HN 0.794 nan 8.280 nan 0.000 0.346 36 K N 0.359 120.817 120.400 0.096 0.000 2.274 36 K HA 0.268 4.588 4.320 -0.000 0.000 0.255 36 K C 1.496 178.152 176.600 0.094 0.000 1.005 36 K CA 0.688 57.022 56.287 0.079 0.000 0.864 36 K CB 0.269 32.790 32.500 0.035 0.000 1.013 36 K HN 0.721 nan 8.250 nan 0.000 0.519 37 G N -0.814 108.027 108.800 0.068 0.000 3.934 37 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.212 37 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.212 37 G C 0.067 174.990 174.900 0.038 0.000 1.126 37 G CA -0.140 44.991 45.100 0.051 0.000 0.877 37 G HN 0.565 nan 8.290 nan 0.000 0.556 38 Q N 1.245 121.067 119.800 0.037 0.000 1.233 38 Q HA -0.366 3.974 4.340 -0.000 0.000 0.411 38 Q C 1.009 177.030 176.000 0.034 0.000 1.001 38 Q CA 2.871 58.693 55.803 0.032 0.000 0.547 38 Q CB -0.568 28.187 28.738 0.028 0.000 4.952 38 Q HN 1.087 nan 8.270 nan 0.000 0.552 39 K N -0.948 119.474 120.400 0.037 0.000 2.914 39 K HA -0.286 4.034 4.320 -0.000 0.000 0.253 39 K C 0.178 176.806 176.600 0.046 0.000 0.986 39 K CA 1.869 58.184 56.287 0.045 0.000 0.730 39 K CB -2.055 30.469 32.500 0.040 0.000 1.228 39 K HN 0.759 nan 8.250 nan 0.000 0.483 40 S N -1.280 114.444 115.700 0.039 0.000 3.011 40 S HA -0.268 4.202 4.470 -0.000 0.000 0.278 40 S C 0.130 174.750 174.600 0.034 0.000 1.300 40 S CA 1.571 59.792 58.200 0.034 0.000 1.248 40 S CB -0.854 62.367 63.200 0.035 0.000 1.517 40 S HN 0.733 nan 8.310 nan 0.000 0.685 41 R N -0.753 119.769 120.500 0.036 0.000 3.246 41 R HA -0.146 4.194 4.340 -0.000 0.000 0.260 41 R C 0.622 176.940 176.300 0.031 0.000 1.034 41 R CA 1.354 57.475 56.100 0.035 0.000 0.691 41 R CB -2.381 27.943 30.300 0.040 0.000 1.186 41 R HN 0.968 nan 8.270 nan 0.000 0.416 42 S N -3.523 112.197 115.700 0.033 0.000 6.091 42 S HA 0.564 5.034 4.470 -0.000 0.000 0.111 42 S C 0.532 175.152 174.600 0.034 0.000 1.151 42 S CA 0.182 58.401 58.200 0.031 0.000 1.412 42 S CB 0.951 64.170 63.200 0.032 0.000 2.012 42 S HN 1.309 nan 8.310 nan 0.000 0.574 43 G N -0.801 108.028 108.800 0.049 0.000 2.376 43 G HA2 0.561 4.521 3.960 -0.000 0.000 0.302 43 G HA3 0.561 4.521 3.960 -0.000 0.000 0.302 43 G C 0.425 175.385 174.900 0.099 0.000 1.586 43 G CA 0.635 45.769 45.100 0.057 0.000 0.907 43 G HN 1.899 nan 8.290 nan 0.000 0.655 44 G N 0.051 108.928 108.800 0.129 0.000 4.933 44 G HA2 0.176 4.136 3.960 -0.000 0.000 0.285 44 G HA3 0.176 4.136 3.960 -0.000 0.000 0.285 44 G C 1.364 176.541 174.900 0.463 0.000 1.596 44 G CA 1.060 46.336 45.100 0.292 0.000 1.081 44 G HN 2.350 nan 8.290 nan 0.000 0.710 45 G N 0.921 109.925 108.800 0.339 0.000 3.090 45 G HA2 0.511 4.471 3.960 -0.000 0.000 0.259 45 G HA3 0.511 4.471 3.960 -0.000 0.000 0.259 45 G C 0.926 175.951 174.900 0.208 0.000 0.797 45 G CA 0.959 46.242 45.100 0.306 0.000 2.032 45 G HN 0.951 nan 8.290 nan 0.000 0.614 46 V N 1.383 121.418 119.914 0.201 0.000 2.607 46 V HA 0.136 4.256 4.120 -0.000 0.000 0.228 46 V C 1.529 177.673 176.094 0.083 0.000 1.106 46 V CA 0.668 63.025 62.300 0.095 0.000 1.141 46 V CB -0.384 31.464 31.823 0.041 0.000 0.808 46 V HN 0.595 nan 8.190 nan 0.000 0.501 47 R N 2.222 122.753 120.500 0.051 0.000 2.421 47 R HA 0.124 4.464 4.340 -0.000 0.000 0.305 47 R C 0.240 176.600 176.300 0.099 0.000 1.039 47 R CA 0.054 56.178 56.100 0.040 0.000 1.003 47 R CB -0.200 30.092 30.300 -0.014 0.000 0.959 47 R HN 0.400 nan 8.270 nan 0.000 0.427 48 R N 2.951 123.500 120.500 0.081 0.000 3.016 48 R HA 0.129 4.469 4.340 -0.000 0.000 0.285 48 R C 0.593 176.958 176.300 0.109 0.000 1.041 48 R CA 1.710 57.864 56.100 0.089 0.000 1.196 48 R CB -0.065 30.267 30.300 0.053 0.000 1.160 48 R HN 1.001 nan 8.270 nan 0.000 0.530 49 G N 0.786 109.643 108.800 0.095 0.000 2.179 49 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 49 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 49 G C -0.140 174.868 174.900 0.179 0.000 1.010 49 G CA 0.507 45.665 45.100 0.097 0.000 0.736 49 G HN 0.540 nan 8.290 nan 0.000 0.513 50 F N 1.315 121.266 119.950 0.001 0.000 2.363 50 F HA 0.540 5.067 4.527 0.000 0.000 0.366 50 F C 0.287 176.089 175.800 0.002 0.000 1.083 50 F CA -1.118 56.883 58.000 0.002 0.000 1.176 50 F CB 0.744 39.746 39.000 0.003 0.000 1.432 50 F HN 0.174 nan 8.300 nan 0.000 0.482 51 E N 3.561 123.677 120.200 -0.140 0.000 2.490 51 E HA 0.350 4.700 4.350 -0.000 0.000 0.232 51 E C 0.415 176.841 176.600 -0.290 0.000 1.091 51 E CA -0.788 55.455 56.400 -0.262 0.000 1.050 51 E CB 0.746 30.382 29.700 -0.107 0.000 1.342 51 E HN 0.555 nan 8.360 nan 0.000 0.454 52 G N 1.444 109.876 108.800 -0.613 0.000 2.349 52 G HA2 0.271 4.231 3.960 -0.000 0.000 0.232 52 G HA3 0.271 4.231 3.960 -0.000 0.000 0.232 52 G C 0.767 175.587 174.900 -0.133 0.000 1.240 52 G CA -0.083 44.838 45.100 -0.299 0.000 0.870 52 G HN 1.098 nan 8.290 nan 0.000 0.528 53 G N 1.586 110.365 108.800 -0.035 0.000 2.434 53 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.224 53 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.224 53 G C 0.296 175.156 174.900 -0.068 0.000 0.807 53 G CA 0.077 45.164 45.100 -0.023 0.000 1.113 53 G HN 0.882 nan 8.290 nan 0.000 0.327 54 Q N 1.887 121.636 119.800 -0.084 0.000 2.523 54 Q HA 0.027 4.367 4.340 -0.000 0.000 0.283 54 Q C 2.183 178.121 176.000 -0.102 0.000 1.140 54 Q CA 0.587 56.337 55.803 -0.088 0.000 0.981 54 Q CB 0.109 28.791 28.738 -0.092 0.000 1.310 54 Q HN 0.737 nan 8.270 nan 0.000 0.483 55 M N 0.185 119.737 119.600 -0.079 0.000 2.132 55 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 55 M C -0.970 175.278 176.300 -0.087 0.000 1.065 55 M CA 1.240 56.500 55.300 -0.068 0.000 1.122 55 M CB -2.624 29.947 32.600 -0.049 0.000 1.365 55 M HN 0.220 nan 8.290 nan 0.000 0.411 56 P HA -0.120 nan 4.420 nan 0.000 0.203 56 P C 0.213 177.414 177.300 -0.165 0.000 1.002 56 P CA 0.820 63.855 63.100 -0.109 0.000 0.964 56 P CB -0.593 31.045 31.700 -0.103 0.000 0.727 57 L N -2.371 118.684 121.223 -0.281 0.000 2.781 57 L HA -0.167 4.173 4.340 -0.000 0.000 0.308 57 L C 0.535 177.100 176.870 -0.509 0.000 1.240 57 L CA 0.522 55.050 54.840 -0.520 0.000 0.873 57 L CB -2.097 39.418 42.059 -0.906 0.000 1.144 57 L HN 0.496 nan 8.230 nan 0.000 0.505 58 Y N -1.041 119.247 120.300 -0.021 0.000 4.897 58 Y HA -0.286 4.264 4.550 -0.000 0.000 0.263 58 Y C 1.663 177.547 175.900 -0.025 0.000 0.945 58 Y CA 0.888 58.975 58.100 -0.022 0.000 1.858 58 Y CB -1.020 37.428 38.460 -0.021 0.000 1.296 58 Y HN 0.723 nan 8.280 nan 0.000 0.490 59 R N -0.069 120.463 120.500 0.053 0.000 2.541 59 R HA 0.212 4.552 4.340 -0.000 0.000 0.332 59 R C 0.925 177.213 176.300 -0.020 0.000 0.951 59 R CA -0.084 56.025 56.100 0.014 0.000 1.136 59 R CB 0.394 30.692 30.300 -0.004 0.000 1.449 59 R HN 0.100 nan 8.270 nan 0.000 0.531 60 R N 1.399 121.879 120.500 -0.034 0.000 2.702 60 R HA 0.238 4.578 4.340 -0.000 0.000 0.314 60 R C -0.249 176.030 176.300 -0.034 0.000 1.152 60 R CA 0.038 56.110 56.100 -0.047 0.000 1.097 60 R CB -0.354 29.901 30.300 -0.075 0.000 1.343 60 R HN -0.157 nan 8.270 nan 0.000 0.575 61 L N 0.554 121.762 121.223 -0.024 0.000 2.479 61 L HA 0.522 4.862 4.340 -0.000 0.000 0.249 61 L C -1.437 175.389 176.870 -0.073 0.000 1.178 61 L CA -2.085 52.735 54.840 -0.033 0.000 0.811 61 L CB -0.629 41.420 42.059 -0.018 0.000 1.187 61 L HN 0.164 nan 8.230 nan 0.000 0.480 62 P HA -0.199 nan 4.420 nan 0.000 0.233 62 P C -0.399 176.781 177.300 -0.201 0.000 1.031 62 P CA 0.905 63.885 63.100 -0.199 0.000 0.772 62 P CB -0.031 31.534 31.700 -0.225 0.000 0.604 63 K N 5.129 125.404 120.400 -0.207 0.000 2.756 63 K HA 0.246 4.566 4.320 -0.000 0.000 0.218 63 K C -0.075 176.505 176.600 -0.034 0.000 1.057 63 K CA -0.545 55.676 56.287 -0.110 0.000 1.056 63 K CB 0.324 32.798 32.500 -0.043 0.000 1.235 63 K HN 0.193 nan 8.250 nan 0.000 0.547 64 F N 0.503 120.465 119.950 0.020 0.000 2.579 64 F HA 0.126 4.653 4.527 -0.000 0.000 0.311 64 F C 1.810 177.673 175.800 0.105 0.000 1.272 64 F CA 0.535 58.564 58.000 0.048 0.000 1.335 64 F CB 0.548 39.571 39.000 0.038 0.000 1.191 64 F HN 0.553 nan 8.300 nan 0.000 0.575 65 G N -0.472 108.577 108.800 0.416 0.000 2.671 65 G HA2 0.621 4.581 3.960 -0.000 0.000 0.275 65 G HA3 0.621 4.581 3.960 -0.000 0.000 0.275 65 G C -1.592 173.609 174.900 0.502 0.000 1.368 65 G CA -0.441 44.892 45.100 0.387 0.000 1.044 65 G HN 0.668 nan 8.290 nan 0.000 0.543 66 F N -3.171 116.801 119.950 0.036 0.000 2.890 66 F HA 0.622 5.149 4.527 -0.000 0.000 0.326 66 F C -0.791 175.016 175.800 0.012 0.000 1.143 66 F CA -0.956 57.053 58.000 0.015 0.000 0.906 66 F CB 0.860 39.875 39.000 0.024 0.000 1.303 66 F HN 0.761 nan 8.300 nan 0.000 0.447 67 T N -0.203 114.263 114.554 -0.147 0.000 2.876 67 T HA 0.808 5.158 4.350 -0.000 0.000 0.277 67 T C -1.019 173.574 174.700 -0.178 0.000 0.997 67 T CA -0.423 61.534 62.100 -0.239 0.000 0.966 67 T CB 1.253 70.066 68.868 -0.092 0.000 1.312 67 T HN 0.790 nan 8.240 nan 0.000 0.598 68 S N 1.185 116.815 115.700 -0.117 0.000 2.774 68 S HA 0.360 4.830 4.470 -0.000 0.000 0.297 68 S C -0.798 173.801 174.600 -0.002 0.000 1.143 68 S CA -0.843 57.337 58.200 -0.034 0.000 1.090 68 S CB 0.751 63.917 63.200 -0.057 0.000 1.019 68 S HN 0.739 nan 8.310 nan 0.000 0.482 69 R N 1.744 122.262 120.500 0.030 0.000 2.446 69 R HA 0.107 4.447 4.340 -0.000 0.000 0.325 69 R C 0.985 177.304 176.300 0.033 0.000 0.997 69 R CA -0.241 55.880 56.100 0.035 0.000 1.010 69 R CB -0.223 30.107 30.300 0.049 0.000 0.946 69 R HN 0.509 nan 8.270 nan 0.000 0.422 70 K N 2.955 123.372 120.400 0.029 0.000 2.360 70 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 70 K C 0.487 177.104 176.600 0.028 0.000 1.046 70 K CA 1.082 57.383 56.287 0.023 0.000 0.945 70 K CB 0.097 32.611 32.500 0.023 0.000 0.750 70 K HN 0.633 nan 8.250 nan 0.000 0.464 71 A N 1.102 123.955 122.820 0.055 0.000 2.524 71 A HA 0.378 4.698 4.320 -0.000 0.000 0.271 71 A C 1.665 179.262 177.584 0.021 0.000 1.097 71 A CA 0.397 52.471 52.037 0.061 0.000 0.791 71 A CB -0.533 18.535 19.000 0.113 0.000 1.028 71 A HN 0.508 nan 8.150 nan 0.000 0.518 72 A N 3.098 125.907 122.820 -0.018 0.000 1.935 72 A HA -0.215 4.105 4.320 -0.000 0.000 0.224 72 A C 1.677 179.261 177.584 -0.001 0.000 1.324 72 A CA 2.575 54.599 52.037 -0.022 0.000 0.686 72 A CB -0.330 18.639 19.000 -0.052 0.000 0.837 72 A HN 1.814 nan 8.150 nan 0.000 0.481 73 I N -5.461 115.113 120.570 0.007 0.000 3.668 73 I HA -0.078 4.092 4.170 -0.000 0.000 0.396 73 I C 0.109 176.245 176.117 0.031 0.000 0.763 73 I CA 0.865 62.177 61.300 0.020 0.000 1.141 73 I CB -0.361 37.647 38.000 0.012 0.000 3.425 73 I HN 0.213 nan 8.210 nan 0.000 0.955 74 T N 2.251 116.823 114.554 0.029 0.000 3.538 74 T HA -0.235 4.115 4.350 -0.000 0.000 0.385 74 T C 0.747 175.477 174.700 0.049 0.000 0.766 74 T CA 0.807 62.943 62.100 0.058 0.000 1.906 74 T CB -1.822 67.129 68.868 0.139 0.000 1.760 74 T HN 0.841 nan 8.240 nan 0.000 0.678 75 A N 1.194 124.030 122.820 0.026 0.000 2.600 75 A HA 0.217 4.537 4.320 -0.000 0.000 0.244 75 A C 0.676 178.277 177.584 0.029 0.000 1.016 75 A CA 0.263 52.313 52.037 0.022 0.000 0.778 75 A CB 0.090 19.097 19.000 0.012 0.000 0.920 75 A HN 0.714 nan 8.150 nan 0.000 0.513 76 E N 2.202 122.418 120.200 0.028 0.000 2.442 76 E HA 0.053 4.403 4.350 -0.000 0.000 0.262 76 E C 0.905 177.519 176.600 0.023 0.000 1.004 76 E CA -0.030 56.387 56.400 0.028 0.000 0.928 76 E CB 0.408 30.121 29.700 0.021 0.000 0.937 76 E HN 0.610 nan 8.360 nan 0.000 0.446 77 I N 1.719 122.303 120.570 0.024 0.000 2.052 77 I HA -0.328 3.842 4.170 -0.000 0.000 0.235 77 I C 0.803 176.928 176.117 0.014 0.000 1.046 77 I CA 1.808 63.119 61.300 0.019 0.000 1.308 77 I CB -0.115 37.897 38.000 0.020 0.000 1.031 77 I HN 0.679 nan 8.210 nan 0.000 0.395 78 R N -2.139 118.369 120.500 0.013 0.000 3.000 78 R HA 0.231 4.571 4.340 -0.000 0.000 0.280 78 R C -1.184 175.121 176.300 0.009 0.000 0.950 78 R CA -0.823 55.283 56.100 0.010 0.000 0.822 78 R CB -0.251 30.054 30.300 0.008 0.000 1.445 78 R HN -0.191 nan 8.270 nan 0.000 0.492 79 L N 1.351 122.579 121.223 0.007 0.000 3.053 79 L HA 0.236 4.576 4.340 -0.000 0.000 0.244 79 L C 0.357 177.231 176.870 0.006 0.000 1.430 79 L CA 1.271 56.115 54.840 0.006 0.000 1.143 79 L CB -1.101 40.961 42.059 0.005 0.000 1.539 79 L HN 0.824 nan 8.230 nan 0.000 0.442 80 S N -0.445 115.259 115.700 0.006 0.000 3.581 80 S HA -0.230 4.240 4.470 -0.000 0.000 0.354 80 S C 1.034 175.637 174.600 0.005 0.000 1.059 80 S CA 1.024 59.227 58.200 0.006 0.000 1.060 80 S CB -0.821 62.382 63.200 0.005 0.000 0.908 80 S HN 0.758 nan 8.310 nan 0.000 0.475 81 D N 0.315 120.718 120.400 0.006 0.000 2.367 81 D HA 0.219 4.859 4.640 -0.000 0.000 0.207 81 D C 0.823 177.126 176.300 0.005 0.000 1.034 81 D CA -0.392 53.610 54.000 0.005 0.000 0.861 81 D CB 0.122 40.925 40.800 0.005 0.000 0.943 81 D HN 0.397 nan 8.370 nan 0.000 0.515 82 L N 1.448 122.674 121.223 0.006 0.000 2.714 82 L HA -0.055 4.285 4.340 -0.000 0.000 0.301 82 L C 0.277 177.150 176.870 0.005 0.000 1.248 82 L CA 0.869 55.713 54.840 0.006 0.000 0.885 82 L CB -1.138 40.925 42.059 0.007 0.000 1.143 82 L HN 0.344 nan 8.230 nan 0.000 0.500 83 A N 4.572 127.395 122.820 0.005 0.000 2.435 83 A HA -0.096 4.224 4.320 -0.000 0.000 0.686 83 A C 0.413 177.999 177.584 0.003 0.000 0.138 83 A CA 0.265 52.304 52.037 0.004 0.000 0.024 83 A CB -0.474 18.528 19.000 0.004 0.000 3.974 83 A HN 0.887 nan 8.150 nan 0.000 0.548 84 K N 0.011 120.413 120.400 0.003 0.000 6.478 84 K HA -0.075 4.245 4.320 -0.000 0.000 0.706 84 K C 0.923 177.525 176.600 0.003 0.000 2.136 84 K CA 1.437 57.726 56.287 0.003 0.000 1.616 84 K CB -1.219 31.282 32.500 0.002 0.000 1.834 84 K HN 2.478 nan 8.250 nan 0.000 0.304 85 V N 1.083 120.998 119.914 0.002 0.000 1.924 85 V HA -0.259 3.861 4.120 -0.000 0.000 0.124 85 V C 0.931 177.026 176.094 0.002 0.000 1.848 85 V CA 2.453 64.755 62.300 0.002 0.000 2.501 85 V CB -0.332 31.492 31.823 0.002 0.000 1.415 85 V HN 0.790 nan 8.190 nan 0.000 1.058 86 E N -0.682 119.520 120.200 0.003 0.000 2.558 86 E HA 0.520 4.870 4.350 -0.000 0.000 0.205 86 E C 1.129 177.731 176.600 0.003 0.000 1.006 86 E CA 1.006 57.408 56.400 0.003 0.000 0.961 86 E CB 1.011 30.714 29.700 0.004 0.000 1.044 86 E HN 1.095 nan 8.360 nan 0.000 0.465 87 G N 0.634 109.435 108.800 0.003 0.000 2.472 87 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 87 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 87 G C 0.825 175.727 174.900 0.002 0.000 2.125 87 G CA 0.032 45.133 45.100 0.002 0.000 1.637 87 G HN 0.591 nan 8.290 nan 0.000 0.548 88 G N -1.598 107.204 108.800 0.003 0.000 3.345 88 G HA2 0.120 4.080 3.960 -0.000 0.000 0.199 88 G HA3 0.120 4.080 3.960 -0.000 0.000 0.199 88 G C 1.331 176.233 174.900 0.003 0.000 1.057 88 G CA 1.468 46.570 45.100 0.002 0.000 0.865 88 G HN 1.874 nan 8.290 nan 0.000 0.449 89 V N 2.726 122.641 119.914 0.003 0.000 3.444 89 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 89 V C 1.423 177.520 176.094 0.004 0.000 1.188 89 V CA 1.016 63.318 62.300 0.003 0.000 1.168 89 V CB -0.773 31.052 31.823 0.003 0.000 0.810 89 V HN 1.136 nan 8.190 nan 0.000 0.500 90 V N 2.328 122.245 119.914 0.004 0.000 4.828 90 V HA -0.205 3.915 4.120 -0.000 0.000 0.429 90 V C 0.550 176.648 176.094 0.006 0.000 0.686 90 V CA 1.667 63.969 62.300 0.005 0.000 1.653 90 V CB -1.241 30.584 31.823 0.004 0.000 1.964 90 V HN 0.891 nan 8.190 nan 0.000 0.484 91 D N 3.011 123.415 120.400 0.007 0.000 2.021 91 D HA 0.227 4.867 4.640 -0.000 0.000 0.046 91 D C -0.341 175.965 176.300 0.010 0.000 1.437 91 D CA 0.532 54.537 54.000 0.009 0.000 0.883 91 D CB 0.194 40.999 40.800 0.008 0.000 3.054 91 D HN 0.850 nan 8.370 nan 0.000 0.194 92 L N 0.809 122.038 121.223 0.010 0.000 5.715 92 L HA 0.079 4.419 4.340 -0.000 0.000 0.233 92 L C -1.343 175.533 176.870 0.010 0.000 1.177 92 L CA 0.217 55.063 54.840 0.010 0.000 0.658 92 L CB -0.415 41.651 42.059 0.012 0.000 1.385 92 L HN 0.387 nan 8.230 nan 0.000 0.122 93 N N 0.263 118.967 118.700 0.006 0.000 2.271 93 N HA 0.252 4.992 4.740 -0.000 0.000 0.267 93 N C 0.287 175.796 175.510 -0.003 0.000 0.987 93 N CA 0.704 53.756 53.050 0.002 0.000 0.824 93 N CB 1.113 39.601 38.487 0.001 0.000 1.775 93 N HN 0.736 nan 8.380 nan 0.000 0.728 94 T N -1.511 113.042 114.554 -0.002 0.000 3.978 94 T HA 0.097 4.447 4.350 -0.000 0.000 0.312 94 T C -1.325 173.373 174.700 -0.003 0.000 0.873 94 T CA -0.230 61.867 62.100 -0.005 0.000 1.238 94 T CB -0.978 67.885 68.868 -0.009 0.000 0.981 94 T HN -0.071 nan 8.240 nan 0.000 0.468 95 L N 3.354 124.575 121.223 -0.003 0.000 2.874 95 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 95 L C -0.245 176.625 176.870 -0.001 0.000 1.404 95 L CA 0.686 55.525 54.840 -0.002 0.000 1.192 95 L CB -1.089 40.969 42.059 -0.002 0.000 1.415 95 L HN 0.146 nan 8.230 nan 0.000 0.443 96 K N -0.036 120.363 120.400 -0.001 0.000 2.340 96 K HA 0.802 5.122 4.320 -0.000 0.000 0.244 96 K C 0.556 177.156 176.600 0.000 0.000 0.973 96 K CA -0.008 56.279 56.287 0.000 0.000 0.828 96 K CB 1.886 34.387 32.500 0.001 0.000 1.226 96 K HN 0.064 nan 8.250 nan 0.000 0.437 97 A N 0.768 123.589 122.820 0.001 0.000 1.963 97 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 97 A C 1.854 179.438 177.584 0.001 0.000 1.380 97 A CA 0.992 53.030 52.037 0.001 0.000 0.690 97 A CB -1.077 17.924 19.000 0.001 0.000 1.060 97 A HN 0.656 nan 8.150 nan 0.000 0.498 98 A N 0.053 122.874 122.820 0.002 0.000 1.829 98 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 98 A C 0.996 178.581 177.584 0.002 0.000 1.207 98 A CA 1.485 53.523 52.037 0.002 0.000 0.622 98 A CB -0.481 18.520 19.000 0.002 0.000 0.846 98 A HN 0.447 nan 8.150 nan 0.000 0.447 99 N N -0.098 118.604 118.700 0.003 0.000 2.564 99 N HA 0.465 5.205 4.740 -0.000 0.000 0.248 99 N C -1.495 174.017 175.510 0.003 0.000 0.986 99 N CA -0.086 52.967 53.050 0.003 0.000 0.921 99 N CB 1.223 39.713 38.487 0.005 0.000 1.136 99 N HN 0.496 nan 8.380 nan 0.000 0.509 100 I N 1.766 122.337 120.570 0.002 0.000 2.607 100 I HA 0.297 4.467 4.170 -0.000 0.000 0.305 100 I C 0.747 176.865 176.117 0.001 0.000 0.995 100 I CA -0.532 60.769 61.300 0.001 0.000 1.148 100 I CB 1.710 39.710 38.000 -0.000 0.000 1.323 100 I HN 0.258 nan 8.210 nan 0.000 0.461 101 I N 4.227 124.797 120.570 0.000 0.000 3.228 101 I HA 0.354 4.524 4.170 -0.000 0.000 0.279 101 I C 0.668 176.782 176.117 -0.006 0.000 1.221 101 I CA 0.719 62.018 61.300 -0.001 0.000 1.458 101 I CB -0.138 37.861 38.000 -0.001 0.000 1.105 101 I HN 0.799 nan 8.210 nan 0.000 0.445 102 G N 2.248 111.044 108.800 -0.007 0.000 3.445 102 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.634 102 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.634 102 G C -0.155 174.736 174.900 -0.015 0.000 0.909 102 G CA -0.503 44.592 45.100 -0.009 0.000 0.740 102 G HN 0.098 nan 8.290 nan 0.000 0.441 103 I N 3.287 123.847 120.570 -0.017 0.000 2.556 103 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 103 I C 1.385 177.484 176.117 -0.029 0.000 1.114 103 I CA 1.324 62.610 61.300 -0.024 0.000 1.418 103 I CB 0.983 38.971 38.000 -0.021 0.000 1.394 103 I HN 1.066 nan 8.210 nan 0.000 0.552 104 Q N 6.311 126.086 119.800 -0.043 0.000 6.854 104 Q HA -0.053 4.287 4.340 -0.000 0.000 0.323 104 Q C -0.239 175.715 176.000 -0.077 0.000 0.934 104 Q CA -0.233 55.540 55.803 -0.050 0.000 0.575 104 Q CB -0.797 27.919 28.738 -0.037 0.000 0.509 104 Q HN 0.478 nan 8.270 nan 0.000 0.814 105 I N 1.430 121.951 120.570 -0.083 0.000 2.823 105 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 105 I C 1.270 177.257 176.117 -0.216 0.000 1.091 105 I CA 0.218 61.443 61.300 -0.125 0.000 1.365 105 I CB 1.054 39.005 38.000 -0.083 0.000 1.427 105 I HN 0.323 nan 8.210 nan 0.000 0.583 106 E N 4.851 124.816 120.200 -0.391 0.000 2.065 106 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 106 E C 0.026 176.114 176.600 -0.853 0.000 0.960 106 E CA 0.790 56.712 56.400 -0.797 0.000 0.824 106 E CB -0.252 28.641 29.700 -1.345 0.000 0.793 106 E HN 0.678 nan 8.360 nan 0.000 0.459 107 F N -0.642 119.309 119.950 0.001 0.000 2.679 107 F HA 0.694 5.221 4.527 -0.000 0.000 0.341 107 F C 0.876 176.677 175.800 0.002 0.000 1.095 107 F CA -0.677 57.324 58.000 0.001 0.000 1.004 107 F CB 1.377 40.378 39.000 0.001 0.000 1.388 107 F HN 0.084 nan 8.300 nan 0.000 0.505 108 A N 0.009 122.952 122.820 0.206 0.000 1.976 108 A HA 0.471 4.791 4.320 -0.000 0.000 0.199 108 A C 0.002 177.640 177.584 0.089 0.000 2.152 108 A CA 0.377 52.478 52.037 0.107 0.000 1.086 108 A CB -0.265 18.777 19.000 0.070 0.000 1.181 108 A HN 0.759 nan 8.150 nan 0.000 0.642 109 K N -0.087 120.355 120.400 0.070 0.000 6.826 109 K HA -0.071 4.249 4.320 -0.000 0.000 0.788 109 K C -1.415 175.205 176.600 0.034 0.000 2.287 109 K CA 0.337 56.650 56.287 0.043 0.000 1.704 109 K CB -1.131 31.392 32.500 0.040 0.000 2.053 109 K HN 0.526 nan 8.250 nan 0.000 0.296 110 V N 6.461 126.390 119.914 0.024 0.000 2.435 110 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 110 V C 1.078 177.180 176.094 0.014 0.000 1.030 110 V CA -0.847 61.464 62.300 0.019 0.000 0.881 110 V CB 1.103 32.936 31.823 0.017 0.000 0.983 110 V HN 0.607 nan 8.190 nan 0.000 0.445 111 I N 3.600 124.178 120.570 0.013 0.000 3.468 111 I HA 0.578 4.748 4.170 -0.000 0.000 0.276 111 I C -0.200 175.921 176.117 0.008 0.000 1.182 111 I CA -0.767 60.539 61.300 0.010 0.000 0.881 111 I CB 1.275 39.281 38.000 0.010 0.000 1.609 111 I HN 0.725 nan 8.210 nan 0.000 0.780 112 L N 0.706 121.933 121.223 0.007 0.000 2.333 112 L HA 0.798 5.138 4.340 -0.000 0.000 0.280 112 L C -0.288 176.585 176.870 0.005 0.000 1.004 112 L CA -0.156 54.687 54.840 0.006 0.000 0.820 112 L CB 1.485 43.547 42.059 0.004 0.000 1.247 112 L HN 0.893 nan 8.230 nan 0.000 0.416 113 A N 3.706 126.529 122.820 0.005 0.000 1.758 113 A HA 0.709 5.029 4.320 -0.000 0.000 0.172 113 A C 0.972 178.558 177.584 0.004 0.000 1.924 113 A CA 0.404 52.444 52.037 0.005 0.000 1.449 113 A CB -0.960 18.044 19.000 0.006 0.000 1.075 113 A HN 0.850 nan 8.150 nan 0.000 0.777 114 G N 0.001 108.803 108.800 0.004 0.000 2.393 114 G HA2 0.359 4.319 3.960 -0.000 0.000 0.268 114 G HA3 0.359 4.319 3.960 -0.000 0.000 0.268 114 G C -0.073 174.829 174.900 0.003 0.000 1.472 114 G CA 0.391 45.493 45.100 0.004 0.000 1.059 114 G HN 0.478 nan 8.290 nan 0.000 0.555 115 E N -1.223 118.979 120.200 0.003 0.000 2.331 115 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 115 E C 0.571 177.173 176.600 0.003 0.000 1.036 115 E CA -0.340 56.062 56.400 0.003 0.000 0.864 115 E CB 1.220 30.921 29.700 0.002 0.000 1.035 115 E HN 0.223 nan 8.360 nan 0.000 0.408 116 V N 2.399 122.315 119.914 0.003 0.000 3.596 116 V HA 0.259 4.379 4.120 -0.000 0.000 0.288 116 V C 1.430 177.525 176.094 0.003 0.000 1.021 116 V CA -0.028 62.274 62.300 0.003 0.000 1.020 116 V CB 0.648 32.473 31.823 0.003 0.000 1.243 116 V HN 0.974 nan 8.190 nan 0.000 0.433 117 T N -1.084 113.472 114.554 0.003 0.000 4.169 117 T HA 0.133 4.483 4.350 -0.000 0.000 0.413 117 T C 0.922 175.624 174.700 0.002 0.000 1.164 117 T CA 1.276 63.377 62.100 0.003 0.000 0.996 117 T CB 0.518 69.388 68.868 0.003 0.000 1.636 117 T HN 1.173 nan 8.240 nan 0.000 0.511 118 T N -1.961 112.594 114.554 0.002 0.000 3.421 118 T HA 0.367 4.717 4.350 -0.000 0.000 0.277 118 T C -2.757 171.944 174.700 0.002 0.000 0.867 118 T CA -0.011 62.090 62.100 0.002 0.000 0.957 118 T CB -0.241 68.628 68.868 0.002 0.000 1.225 118 T HN 0.761 nan 8.240 nan 0.000 0.544 119 P HA 0.802 nan 4.420 nan 0.000 0.338 119 P C -1.945 175.357 177.300 0.003 0.000 1.528 119 P CA -0.801 62.300 63.100 0.002 0.000 1.327 119 P CB 2.839 34.541 31.700 0.002 0.000 1.965 120 V N 1.244 121.160 119.914 0.003 0.000 2.882 120 V HA 0.244 4.364 4.120 -0.000 0.000 0.259 120 V C -1.442 174.654 176.094 0.004 0.000 1.667 120 V CA -0.033 62.270 62.300 0.004 0.000 0.886 120 V CB 1.727 33.553 31.823 0.004 0.000 1.198 120 V HN 0.614 nan 8.190 nan 0.000 0.473 121 T N 6.672 121.229 114.554 0.004 0.000 3.016 121 T HA 0.428 4.778 4.350 -0.000 0.000 0.335 121 T C -0.018 174.685 174.700 0.006 0.000 1.176 121 T CA 0.016 62.118 62.100 0.005 0.000 0.987 121 T CB 0.613 69.484 68.868 0.005 0.000 1.073 121 T HN 1.129 nan 8.240 nan 0.000 0.547 122 V N 2.338 122.256 119.914 0.007 0.000 2.775 122 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 122 V C 0.578 176.678 176.094 0.010 0.000 1.062 122 V CA -0.480 61.825 62.300 0.008 0.000 1.063 122 V CB 1.368 33.197 31.823 0.008 0.000 0.994 122 V HN 0.680 nan 8.190 nan 0.000 0.483 123 R N 2.418 122.926 120.500 0.013 0.000 2.719 123 R HA 0.472 4.812 4.340 -0.000 0.000 0.102 123 R C 1.424 177.737 176.300 0.022 0.000 1.083 123 R CA -0.153 55.957 56.100 0.016 0.000 0.894 123 R CB -0.347 29.962 30.300 0.016 0.000 0.769 123 R HN 1.245 nan 8.270 nan 0.000 0.373 124 G N 3.007 111.823 108.800 0.026 0.000 2.402 124 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.300 124 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.300 124 G C 0.678 175.606 174.900 0.047 0.000 0.987 124 G CA 1.252 46.375 45.100 0.037 0.000 0.881 124 G HN 0.518 nan 8.290 nan 0.000 0.512 125 L N -3.927 117.320 121.223 0.041 0.000 3.982 125 L HA -0.419 3.921 4.340 -0.000 0.000 0.053 125 L C 1.545 178.430 176.870 0.024 0.000 4.051 125 L CA 2.999 57.861 54.840 0.036 0.000 0.965 125 L CB -1.737 40.358 42.059 0.060 0.000 3.355 125 L HN 1.809 nan 8.230 nan 0.000 0.862 126 R N -0.160 120.358 120.500 0.030 0.000 3.411 126 R HA -0.012 4.328 4.340 -0.000 0.000 0.632 126 R C -0.187 176.117 176.300 0.007 0.000 0.241 126 R CA 2.290 58.403 56.100 0.021 0.000 1.943 126 R CB -1.365 28.949 30.300 0.024 0.000 0.855 126 R HN 1.372 nan 8.270 nan 0.000 0.627 127 V N -6.445 113.472 119.914 0.006 0.000 5.814 127 V HA 0.734 4.854 4.120 -0.000 0.000 0.316 127 V C 0.127 176.222 176.094 0.002 0.000 1.698 127 V CA 0.607 62.907 62.300 0.001 0.000 0.748 127 V CB 0.016 31.835 31.823 -0.006 0.000 1.374 127 V HN 2.480 nan 8.190 nan 0.000 0.419 128 T N -1.469 113.085 114.554 -0.000 0.000 0.549 128 T HA -0.152 4.198 4.350 -0.000 0.000 0.773 128 T C 0.293 174.993 174.700 0.000 0.000 0.992 128 T CA 0.627 62.727 62.100 0.001 0.000 4.072 128 T CB -0.871 67.999 68.868 0.003 0.000 2.300 128 T HN 1.431 nan 8.240 nan 0.000 0.397 129 K N 2.410 122.810 120.400 -0.000 0.000 2.147 129 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 129 K C 2.520 179.121 176.600 0.001 0.000 1.049 129 K CA 2.275 58.561 56.287 -0.000 0.000 0.936 129 K CB -1.104 31.395 32.500 -0.001 0.000 0.722 129 K HN 0.926 nan 8.250 nan 0.000 0.446 130 G N 0.552 109.353 108.800 0.001 0.000 2.475 130 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 130 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 130 G C 1.590 176.491 174.900 0.003 0.000 1.125 130 G CA 1.271 46.373 45.100 0.002 0.000 0.755 130 G HN 0.459 nan 8.290 nan 0.000 0.565 131 A N 0.479 123.301 122.820 0.003 0.000 1.835 131 A HA 0.133 4.453 4.320 -0.000 0.000 0.213 131 A C 2.329 179.914 177.584 0.003 0.000 1.210 131 A CA 1.461 53.501 52.037 0.004 0.000 0.605 131 A CB -0.525 18.478 19.000 0.005 0.000 0.860 131 A HN 0.256 nan 8.150 nan 0.000 0.447 132 R N -0.681 119.820 120.500 0.002 0.000 2.153 132 R HA -0.227 4.113 4.340 -0.000 0.000 0.252 132 R C 1.977 178.278 176.300 0.001 0.000 1.158 132 R CA 1.542 57.643 56.100 0.001 0.000 0.975 132 R CB -0.302 29.998 30.300 0.000 0.000 0.871 132 R HN 0.526 nan 8.270 nan 0.000 0.450 133 A N -1.269 121.551 122.820 0.001 0.000 2.267 133 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 133 A C 1.609 179.194 177.584 0.001 0.000 1.192 133 A CA 0.732 52.770 52.037 0.001 0.000 0.851 133 A CB 0.384 19.384 19.000 0.001 0.000 0.881 133 A HN 0.368 nan 8.150 nan 0.000 0.494 134 A N -0.657 122.164 122.820 0.002 0.000 2.167 134 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 134 A C 1.571 179.157 177.584 0.003 0.000 1.198 134 A CA 0.479 52.517 52.037 0.002 0.000 0.863 134 A CB -0.043 18.959 19.000 0.003 0.000 0.904 134 A HN 0.350 nan 8.150 nan 0.000 0.484 135 I N 0.512 121.084 120.570 0.003 0.000 3.783 135 I HA -0.049 4.121 4.170 -0.000 0.000 0.310 135 I C 1.804 177.923 176.117 0.003 0.000 1.274 135 I CA 0.749 62.051 61.300 0.003 0.000 1.294 135 I CB -0.144 37.859 38.000 0.004 0.000 1.051 135 I HN 0.490 nan 8.210 nan 0.000 0.435 136 E N 2.358 122.559 120.200 0.002 0.000 2.448 136 E HA -0.191 4.159 4.350 -0.000 0.000 0.203 136 E C 1.855 178.457 176.600 0.002 0.000 1.046 136 E CA 1.039 57.440 56.400 0.002 0.000 0.871 136 E CB -0.248 29.453 29.700 0.001 0.000 0.790 136 E HN 0.485 nan 8.360 nan 0.000 0.545 137 A N 0.651 123.472 122.820 0.002 0.000 2.239 137 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 137 A C 0.962 178.547 177.584 0.002 0.000 1.171 137 A CA 0.741 52.779 52.037 0.002 0.000 0.768 137 A CB -0.131 18.870 19.000 0.002 0.000 0.790 137 A HN 0.466 nan 8.150 nan 0.000 0.478 138 A N -2.340 120.481 122.820 0.002 0.000 2.506 138 A HA 0.607 4.927 4.320 -0.000 0.000 0.305 138 A C 0.468 178.053 177.584 0.003 0.000 1.166 138 A CA -0.145 51.893 52.037 0.002 0.000 0.638 138 A CB -0.604 18.397 19.000 0.003 0.000 1.336 138 A HN 1.288 nan 8.150 nan 0.000 0.493 139 G N -0.740 108.061 108.800 0.003 0.000 2.238 139 G HA2 0.400 4.360 3.960 -0.000 0.000 0.234 139 G HA3 0.400 4.360 3.960 -0.000 0.000 0.234 139 G C 0.897 175.799 174.900 0.004 0.000 1.181 139 G CA 0.698 45.800 45.100 0.003 0.000 0.871 139 G HN 1.653 nan 8.290 nan 0.000 0.490 140 G N 0.733 109.535 108.800 0.003 0.000 2.599 140 G HA2 0.172 4.132 3.960 -0.000 0.000 0.210 140 G HA3 0.172 4.132 3.960 -0.000 0.000 0.210 140 G C 0.634 175.537 174.900 0.004 0.000 1.177 140 G CA 0.183 45.285 45.100 0.003 0.000 0.835 140 G HN 0.793 nan 8.290 nan 0.000 0.575 141 K N 0.588 120.991 120.400 0.004 0.000 5.307 141 K HA -0.182 4.138 4.320 -0.000 0.000 0.461 141 K C 1.264 177.868 176.600 0.006 0.000 1.070 141 K CA 0.561 56.851 56.287 0.005 0.000 1.173 141 K CB -0.941 31.563 32.500 0.006 0.000 1.918 141 K HN 0.525 nan 8.250 nan 0.000 0.321 142 I N 0.434 121.007 120.570 0.004 0.000 2.400 142 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 142 I C 1.028 177.150 176.117 0.007 0.000 1.109 142 I CA 0.591 61.893 61.300 0.004 0.000 1.425 142 I CB -0.499 37.501 38.000 -0.000 0.000 1.094 142 I HN 0.841 nan 8.210 nan 0.000 0.425 143 E N 3.226 123.430 120.200 0.006 0.000 6.948 143 E HA -0.330 4.020 4.350 -0.000 0.000 0.167 143 E C -0.761 175.845 176.600 0.010 0.000 1.490 143 E CA 1.878 58.283 56.400 0.009 0.000 2.589 143 E CB -0.929 28.778 29.700 0.013 0.000 1.795 143 E HN 0.852 nan 8.360 nan 0.000 0.425 144 E N 0.000 120.209 120.200 0.015 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.020 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440