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 1v1p_1_B DATA FIRST_RESID 23 DATA SEQUENCE HDIRDLHRYY SSESFEYSNV SGKVENYNGS NVVRFNPKDQ NHQLFLLGKD DATA SEQUENCE KEQYKEGLQG QNVFVVQELI DPNGRLSTVG GVTKKNNKTS ETNTPLFVNK DATA SEQUENCE VNGEDLDASI DSFLIQKEEI SLKELDFKIR QQLVNNYGLY KGTSKYGKII DATA SEQUENCE INLKDENKVE IDLGDKLQFE RMGDVLNSKD IRGISVTINQ I 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 23 H HA 0.000 nan 4.556 nan 0.000 0.296 23 H C 0.000 175.301 175.328 -0.046 0.000 0.993 23 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 23 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 24 D N 2.009 122.434 120.400 0.041 0.000 2.264 24 D HA 0.100 4.741 4.640 0.001 0.000 0.249 24 D C 1.083 177.362 176.300 -0.035 0.000 1.070 24 D CA -0.325 53.679 54.000 0.006 0.000 0.912 24 D CB 1.704 42.505 40.800 0.003 0.000 1.193 24 D HN 0.535 nan 8.370 nan 0.000 0.427 25 I N 3.031 123.579 120.570 -0.036 0.000 2.493 25 I HA -0.203 3.968 4.170 0.001 0.000 0.254 25 I C 1.840 177.957 176.117 0.001 0.000 1.160 25 I CA 0.833 62.103 61.300 -0.049 0.000 1.445 25 I CB 0.219 38.232 38.000 0.021 0.000 1.086 25 I HN 0.296 nan 8.210 nan 0.000 0.433 26 R N 0.514 121.026 120.500 0.020 0.000 2.153 26 R HA -0.071 4.270 4.340 0.001 0.000 0.218 26 R C 1.705 178.048 176.300 0.073 0.000 1.072 26 R CA 1.093 57.219 56.100 0.045 0.000 0.990 26 R CB -0.208 30.096 30.300 0.007 0.000 0.889 26 R HN 0.353 nan 8.270 nan 0.000 0.452 27 D N 0.422 120.843 120.400 0.035 0.000 2.123 27 D HA -0.075 4.566 4.640 0.001 0.000 0.200 27 D C 1.826 178.158 176.300 0.053 0.000 0.976 27 D CA 0.965 54.996 54.000 0.052 0.000 0.831 27 D CB -0.054 40.764 40.800 0.031 0.000 0.974 27 D HN 0.146 nan 8.370 nan 0.000 0.469 28 L N 0.545 121.717 121.223 -0.084 0.000 2.083 28 L HA -0.181 4.160 4.340 0.001 0.000 0.209 28 L C 2.560 179.363 176.870 -0.112 0.000 1.083 28 L CA 1.038 55.726 54.840 -0.253 0.000 0.752 28 L CB -0.508 40.984 42.059 -0.946 0.000 0.899 28 L HN 0.194 nan 8.230 nan 0.000 0.433 29 H N 0.748 119.758 119.070 -0.099 0.000 2.293 29 H HA -0.191 4.366 4.556 0.002 0.000 0.300 29 H C 2.420 177.842 175.328 0.157 0.000 1.082 29 H CA 1.971 58.107 56.048 0.146 0.000 1.308 29 H CB 0.039 29.882 29.762 0.135 0.000 1.375 29 H HN 0.194 nan 8.280 nan 0.000 0.495 30 R N -0.581 120.124 120.500 0.341 0.000 2.080 30 R HA -0.212 4.129 4.340 0.001 0.000 0.236 30 R C 2.437 178.857 176.300 0.200 0.000 1.137 30 R CA 1.929 58.190 56.100 0.268 0.000 0.943 30 R CB -0.810 29.607 30.300 0.194 0.000 0.846 30 R HN 0.372 nan 8.270 nan 0.000 0.431 31 Y N 0.206 120.549 120.300 0.071 0.000 2.097 31 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 31 Y C 1.530 177.439 175.900 0.015 0.000 1.152 31 Y CA 1.964 60.071 58.100 0.011 0.000 1.136 31 Y CB -0.522 37.882 38.460 -0.094 0.000 0.975 31 Y HN 0.129 nan 8.280 nan 0.000 0.498 32 Y N -0.520 119.869 120.300 0.150 0.000 2.578 32 Y HA 0.020 4.570 4.550 0.001 0.000 0.297 32 Y C 2.083 177.812 175.900 -0.285 0.000 1.176 32 Y CA 0.884 58.880 58.100 -0.174 0.000 1.315 32 Y CB -0.065 38.392 38.460 -0.006 0.000 1.031 32 Y HN 0.067 nan 8.280 nan 0.000 0.524 33 S N -1.211 114.475 115.700 -0.024 0.000 2.556 33 S HA 0.030 4.501 4.470 0.001 0.000 0.216 33 S C 0.959 175.584 174.600 0.041 0.000 0.970 33 S CA 0.047 58.222 58.200 -0.041 0.000 0.912 33 S CB -0.118 63.070 63.200 -0.020 0.000 0.790 33 S HN 0.381 nan 8.310 nan 0.000 0.504 34 S N 2.256 118.013 115.700 0.094 0.000 2.645 34 S HA 0.296 4.767 4.470 0.001 0.000 0.266 34 S C -0.147 174.519 174.600 0.109 0.000 1.258 34 S CA -0.882 57.369 58.200 0.086 0.000 0.990 34 S CB 0.388 63.588 63.200 -0.001 0.000 0.967 34 S HN 0.467 nan 8.310 nan 0.000 0.556 35 E N 0.750 120.925 120.200 -0.041 0.000 2.316 35 E HA 0.395 4.745 4.350 0.001 0.000 0.275 35 E C -0.689 175.637 176.600 -0.457 0.000 1.029 35 E CA -0.690 55.578 56.400 -0.219 0.000 0.871 35 E CB 0.607 30.137 29.700 -0.283 0.000 1.022 35 E HN 0.599 nan 8.360 nan 0.000 0.418 36 S N 2.868 118.246 115.700 -0.537 0.000 2.638 36 S HA 0.690 5.160 4.470 0.001 0.000 0.298 36 S C -0.656 173.364 174.600 -0.966 0.000 1.111 36 S CA -0.859 56.906 58.200 -0.725 0.000 1.027 36 S CB 0.575 63.480 63.200 -0.491 0.000 1.064 36 S HN 0.483 nan 8.310 nan 0.000 0.525 37 F N 0.085 119.736 119.950 -0.499 0.000 2.603 37 F HA 0.656 5.183 4.527 0.001 0.000 0.317 37 F C 0.014 175.472 175.800 -0.569 0.000 1.066 37 F CA -0.774 56.904 58.000 -0.537 0.000 0.941 37 F CB 2.044 40.631 39.000 -0.689 0.000 1.291 37 F HN 0.688 nan 8.300 nan 0.000 0.472 38 E N 1.351 121.353 120.200 -0.330 0.000 2.316 38 E HA 0.366 4.717 4.350 0.001 0.000 0.254 38 E C -2.069 174.374 176.600 -0.263 0.000 0.902 38 E CA -0.376 55.915 56.400 -0.180 0.000 0.801 38 E CB 0.781 30.512 29.700 0.052 0.000 1.270 38 E HN 0.522 nan 8.360 nan 0.000 0.414 39 Y N 2.086 122.392 120.300 0.011 0.000 2.334 39 Y HA 0.360 4.911 4.550 0.001 0.000 0.328 39 Y C 0.859 176.718 175.900 -0.069 0.000 1.130 39 Y CA -0.735 57.344 58.100 -0.035 0.000 1.163 39 Y CB 1.699 40.114 38.460 -0.075 0.000 1.207 39 Y HN 0.556 nan 8.280 nan 0.000 0.471 40 S N 1.735 117.510 115.700 0.126 0.000 2.646 40 S HA 0.178 4.649 4.470 0.001 0.000 0.276 40 S C 0.390 174.984 174.600 -0.010 0.000 1.222 40 S CA -0.560 57.661 58.200 0.036 0.000 1.014 40 S CB 1.016 64.240 63.200 0.040 0.000 0.991 40 S HN 0.981 nan 8.310 nan 0.000 0.533 41 N N -0.301 118.376 118.700 -0.040 0.000 2.725 41 N HA -0.152 4.589 4.740 0.001 0.000 0.249 41 N C -0.889 174.560 175.510 -0.101 0.000 1.103 41 N CA 0.269 53.287 53.050 -0.053 0.000 0.707 41 N CB -1.045 37.427 38.487 -0.025 0.000 1.043 41 N HN 0.534 nan 8.380 nan 0.000 0.553 42 V N 1.344 121.149 119.914 -0.183 0.000 2.572 42 V HA 0.278 4.398 4.120 0.001 0.000 0.291 42 V C 0.635 176.585 176.094 -0.241 0.000 1.039 42 V CA 0.303 62.409 62.300 -0.324 0.000 1.055 42 V CB 1.534 32.962 31.823 -0.658 0.000 0.969 42 V HN 0.278 nan 8.190 nan 0.000 0.482 43 S N 2.345 117.945 115.700 -0.167 0.000 2.549 43 S HA 0.937 5.408 4.470 0.001 0.000 0.280 43 S C 0.025 174.600 174.600 -0.041 0.000 1.109 43 S CA -0.261 57.883 58.200 -0.093 0.000 0.905 43 S CB 2.108 65.278 63.200 -0.050 0.000 1.081 43 S HN 1.312 nan 8.310 nan 0.000 0.477 44 G N 0.193 108.976 108.800 -0.030 0.000 2.377 44 G HA2 0.544 4.505 3.960 0.001 0.000 0.297 44 G HA3 0.544 4.505 3.960 0.001 0.000 0.297 44 G C -1.367 173.532 174.900 -0.002 0.000 1.547 44 G CA -0.436 44.665 45.100 0.002 0.000 0.833 44 G HN 0.806 nan 8.290 nan 0.000 0.583 45 K N -0.247 120.155 120.400 0.003 0.000 2.098 45 K HA 0.893 5.214 4.320 0.001 0.000 0.261 45 K C 0.355 176.956 176.600 0.002 0.000 0.987 45 K CA -0.110 56.180 56.287 0.005 0.000 0.916 45 K CB 1.820 34.323 32.500 0.004 0.000 1.039 45 K HN 1.827 nan 8.250 nan 0.000 0.455 46 V N 1.828 121.747 119.914 0.007 0.000 2.834 46 V HA 0.599 4.720 4.120 0.001 0.000 0.301 46 V C -0.216 175.875 176.094 -0.004 0.000 1.066 46 V CA 0.394 62.695 62.300 0.002 0.000 1.052 46 V CB 0.868 32.703 31.823 0.020 0.000 1.021 46 V HN 1.097 nan 8.190 nan 0.000 0.480 47 E N 2.792 122.981 120.200 -0.017 0.000 2.396 47 E HA 0.382 4.732 4.350 0.001 0.000 0.280 47 E C 0.344 176.940 176.600 -0.008 0.000 1.065 47 E CA -0.243 56.151 56.400 -0.011 0.000 0.831 47 E CB 0.568 30.260 29.700 -0.012 0.000 1.272 47 E HN 0.993 nan 8.360 nan 0.000 0.443 48 N N 0.648 119.355 118.700 0.012 0.000 1.767 48 N HA -0.386 4.355 4.740 0.001 0.000 0.142 48 N C 0.397 175.939 175.510 0.053 0.000 0.293 48 N CA 2.407 55.475 53.050 0.030 0.000 1.332 48 N CB -2.072 36.445 38.487 0.049 0.000 1.325 48 N HN 0.735 nan 8.380 nan 0.000 0.417 49 Y N 3.219 123.461 120.300 -0.097 0.000 2.896 49 Y HA -0.075 4.476 4.550 0.001 0.000 0.387 49 Y C 1.259 177.152 175.900 -0.011 0.000 1.183 49 Y CA 0.922 58.974 58.100 -0.079 0.000 1.595 49 Y CB -0.776 37.583 38.460 -0.168 0.000 1.063 49 Y HN 0.954 nan 8.280 nan 0.000 0.544 50 N N 4.025 122.562 118.700 -0.272 0.000 2.998 50 N HA -0.126 4.615 4.740 0.001 0.000 0.310 50 N C 0.882 176.383 175.510 -0.014 0.000 1.111 50 N CA 0.793 53.747 53.050 -0.159 0.000 0.815 50 N CB -0.646 37.701 38.487 -0.233 0.000 0.986 50 N HN 1.060 nan 8.380 nan 0.000 0.616 51 G N 0.872 109.676 108.800 0.007 0.000 4.890 51 G HA2 -0.362 3.599 3.960 0.001 0.000 0.221 51 G HA3 -0.362 3.599 3.960 0.001 0.000 0.221 51 G C 0.196 175.135 174.900 0.066 0.000 1.472 51 G CA 0.209 45.333 45.100 0.040 0.000 0.962 51 G HN 1.432 nan 8.290 nan 0.000 0.671 52 S N 1.366 117.135 115.700 0.116 0.000 2.580 52 S HA 0.526 4.997 4.470 0.001 0.000 0.274 52 S C 0.079 174.712 174.600 0.055 0.000 1.329 52 S CA 0.037 58.319 58.200 0.136 0.000 1.036 52 S CB 1.120 64.500 63.200 0.301 0.000 0.919 52 S HN 0.754 nan 8.310 nan 0.000 0.515 53 N N 0.280 119.005 118.700 0.041 0.000 2.518 53 N HA 0.440 5.181 4.740 0.001 0.000 0.266 53 N C -0.171 175.274 175.510 -0.108 0.000 1.196 53 N CA -0.521 52.524 53.050 -0.008 0.000 0.947 53 N CB 0.728 39.231 38.487 0.026 0.000 1.098 53 N HN 0.652 nan 8.380 nan 0.000 0.450 54 V N -1.434 118.383 119.914 -0.162 0.000 3.167 54 V HA 0.732 4.853 4.120 0.001 0.000 0.310 54 V C -0.728 175.295 176.094 -0.120 0.000 1.207 54 V CA -0.849 61.297 62.300 -0.258 0.000 1.059 54 V CB 2.043 33.555 31.823 -0.519 0.000 1.079 54 V HN 0.276 nan 8.190 nan 0.000 0.446 55 V N 1.950 121.816 119.914 -0.081 0.000 2.445 55 V HA 0.488 4.609 4.120 0.001 0.000 0.283 55 V C -0.059 176.071 176.094 0.060 0.000 1.014 55 V CA -0.569 61.730 62.300 -0.002 0.000 0.852 55 V CB 1.376 33.210 31.823 0.018 0.000 1.021 55 V HN 0.921 nan 8.190 nan 0.000 0.435 56 R N 4.874 125.372 120.500 -0.004 0.000 2.316 56 R HA 0.522 4.863 4.340 0.001 0.000 0.314 56 R C -0.492 175.860 176.300 0.087 0.000 1.069 56 R CA 0.161 56.242 56.100 -0.032 0.000 0.959 56 R CB 0.563 30.805 30.300 -0.097 0.000 0.987 56 R HN 0.693 nan 8.270 nan 0.000 0.446 57 F N -0.035 119.868 119.950 -0.077 0.000 2.764 57 F HA 0.583 5.111 4.527 0.002 0.000 0.347 57 F C -0.637 175.116 175.800 -0.078 0.000 1.151 57 F CA -1.287 56.660 58.000 -0.089 0.000 1.021 57 F CB 1.758 40.688 39.000 -0.117 0.000 1.438 57 F HN 0.392 nan 8.300 nan 0.000 0.516 58 N N 1.117 119.800 118.700 -0.028 0.000 3.392 58 N HA 0.258 4.999 4.740 0.001 0.000 0.223 58 N C -3.561 171.895 175.510 -0.091 0.000 1.137 58 N CA -0.796 52.165 53.050 -0.148 0.000 0.991 58 N CB 1.984 40.385 38.487 -0.142 0.000 1.602 58 N HN 0.517 nan 8.380 nan 0.000 0.702 59 P HA 0.294 nan 4.420 nan 0.000 0.279 59 P C -0.349 176.864 177.300 -0.145 0.000 1.282 59 P CA -0.298 62.683 63.100 -0.199 0.000 0.788 59 P CB 0.261 31.720 31.700 -0.401 0.000 1.139 60 K N -0.264 120.078 120.400 -0.098 0.000 2.401 60 K HA 0.282 4.603 4.320 0.001 0.000 0.267 60 K C 0.871 177.424 176.600 -0.079 0.000 1.140 60 K CA 1.309 57.555 56.287 -0.068 0.000 1.199 60 K CB -2.238 30.239 32.500 -0.038 0.000 0.822 60 K HN 0.937 nan 8.250 nan 0.000 0.488 61 D N -0.006 120.346 120.400 -0.080 0.000 2.911 61 D HA -0.141 4.500 4.640 0.001 0.000 0.199 61 D C 0.272 176.504 176.300 -0.113 0.000 1.041 61 D CA 1.744 55.695 54.000 -0.082 0.000 1.013 61 D CB -1.808 38.956 40.800 -0.059 0.000 1.093 61 D HN 1.556 nan 8.370 nan 0.000 0.431 62 Q N -0.124 119.588 119.800 -0.148 0.000 2.374 62 Q HA 0.515 4.856 4.340 0.001 0.000 0.250 62 Q C -1.221 174.592 176.000 -0.312 0.000 0.918 62 Q CA -0.526 55.138 55.803 -0.232 0.000 0.778 62 Q CB 0.852 29.436 28.738 -0.256 0.000 1.328 62 Q HN 0.424 nan 8.270 nan 0.000 0.445 63 N N 2.510 121.020 118.700 -0.315 0.000 2.431 63 N HA 0.202 4.943 4.740 0.001 0.000 0.265 63 N C -1.068 174.145 175.510 -0.495 0.000 1.184 63 N CA 0.193 53.050 53.050 -0.322 0.000 0.943 63 N CB 0.372 38.718 38.487 -0.236 0.000 1.080 63 N HN 0.538 nan 8.380 nan 0.000 0.477 64 H N 0.953 119.647 119.070 -0.628 0.000 2.508 64 H HA 0.393 4.950 4.556 0.002 0.000 0.344 64 H C -0.375 174.604 175.328 -0.581 0.000 1.192 64 H CA -0.522 55.087 56.048 -0.732 0.000 1.290 64 H CB 1.111 30.062 29.762 -1.352 0.000 1.571 64 H HN 0.412 nan 8.280 nan 0.000 0.555 65 Q N 1.881 121.544 119.800 -0.228 0.000 2.295 65 Q HA 0.301 4.641 4.340 0.001 0.000 0.259 65 Q C -1.895 174.118 176.000 0.023 0.000 0.966 65 Q CA -0.976 54.733 55.803 -0.157 0.000 0.763 65 Q CB 1.178 29.768 28.738 -0.247 0.000 1.283 65 Q HN 0.467 nan 8.270 nan 0.000 0.445 66 L N 4.706 125.982 121.223 0.089 0.000 2.264 66 L HA 0.512 4.853 4.340 0.001 0.000 0.287 66 L C -1.631 175.284 176.870 0.076 0.000 1.039 66 L CA 0.028 54.982 54.840 0.190 0.000 0.829 66 L CB 0.232 42.451 42.059 0.266 0.000 1.211 66 L HN 0.491 nan 8.230 nan 0.000 0.427 67 F N 5.716 125.676 119.950 0.016 0.000 2.506 67 F HA 0.248 4.776 4.527 0.001 0.000 0.371 67 F C 0.309 176.125 175.800 0.026 0.000 1.078 67 F CA 0.124 58.125 58.000 0.002 0.000 1.195 67 F CB 0.443 39.408 39.000 -0.058 0.000 1.099 67 F HN 0.325 nan 8.300 nan 0.000 0.548 68 L N 6.686 128.002 121.223 0.156 0.000 2.360 68 L HA 0.280 4.621 4.340 0.001 0.000 0.265 68 L C -0.679 176.282 176.870 0.152 0.000 1.066 68 L CA -0.568 54.358 54.840 0.144 0.000 0.929 68 L CB 0.115 42.242 42.059 0.113 0.000 1.306 68 L HN 0.481 nan 8.230 nan 0.000 0.434 69 L N 0.038 121.362 121.223 0.167 0.000 2.960 69 L HA 0.869 5.210 4.340 0.001 0.000 0.274 69 L C 0.227 177.183 176.870 0.142 0.000 1.327 69 L CA -0.193 54.739 54.840 0.152 0.000 0.860 69 L CB 0.581 42.737 42.059 0.162 0.000 1.239 69 L HN 0.372 nan 8.230 nan 0.000 0.551 70 G N -0.521 108.358 108.800 0.132 0.000 2.795 70 G HA2 0.397 4.358 3.960 0.001 0.000 0.127 70 G HA3 0.397 4.358 3.960 0.001 0.000 0.127 70 G C 0.465 175.427 174.900 0.103 0.000 1.203 70 G CA 0.122 45.294 45.100 0.120 0.000 1.145 70 G HN 0.068 nan 8.290 nan 0.000 0.580 71 K N 0.426 120.886 120.400 0.101 0.000 2.211 71 K HA 0.016 4.337 4.320 0.001 0.000 0.203 71 K C 1.839 178.494 176.600 0.092 0.000 1.050 71 K CA 2.247 58.582 56.287 0.081 0.000 0.945 71 K CB -0.879 31.665 32.500 0.073 0.000 0.732 71 K HN 0.591 nan 8.250 nan 0.000 0.451 72 D N -0.012 120.475 120.400 0.145 0.000 2.317 72 D HA -0.101 4.540 4.640 0.001 0.000 0.211 72 D C 1.651 178.068 176.300 0.196 0.000 0.966 72 D CA 0.732 54.868 54.000 0.226 0.000 0.876 72 D CB 0.022 41.003 40.800 0.300 0.000 0.927 72 D HN 0.515 nan 8.370 nan 0.000 0.519 73 K N 0.438 120.920 120.400 0.137 0.000 2.032 73 K HA -0.251 4.070 4.320 0.001 0.000 0.209 73 K C 1.945 178.596 176.600 0.084 0.000 1.048 73 K CA 1.608 57.960 56.287 0.110 0.000 0.927 73 K CB 0.090 32.645 32.500 0.092 0.000 0.712 73 K HN 0.032 nan 8.250 nan 0.000 0.441 74 E N 0.757 120.992 120.200 0.057 0.000 2.008 74 E HA -0.212 4.139 4.350 0.001 0.000 0.191 74 E C 2.037 178.628 176.600 -0.016 0.000 0.986 74 E CA 1.661 58.075 56.400 0.022 0.000 0.807 74 E CB -0.294 29.412 29.700 0.012 0.000 0.766 74 E HN 0.313 nan 8.360 nan 0.000 0.450 75 Q N -1.003 118.758 119.800 -0.066 0.000 2.118 75 Q HA -0.217 4.124 4.340 0.001 0.000 0.211 75 Q C 0.360 176.159 176.000 -0.335 0.000 0.998 75 Q CA 1.950 57.605 55.803 -0.247 0.000 0.872 75 Q CB -0.227 28.288 28.738 -0.371 0.000 0.925 75 Q HN 0.479 nan 8.270 nan 0.000 0.414 76 Y N -0.148 120.164 120.300 0.020 0.000 2.685 76 Y HA 0.204 4.756 4.550 0.002 0.000 0.339 76 Y C 0.565 176.473 175.900 0.013 0.000 0.961 76 Y CA -0.611 57.498 58.100 0.014 0.000 1.330 76 Y CB 0.500 38.968 38.460 0.014 0.000 1.269 76 Y HN 0.133 nan 8.280 nan 0.000 0.566 77 K N -0.988 119.474 120.400 0.104 0.000 2.486 77 K HA 0.020 4.341 4.320 0.001 0.000 0.194 77 K C 0.030 176.667 176.600 0.062 0.000 1.033 77 K CA 0.937 57.267 56.287 0.073 0.000 1.004 77 K CB 0.353 32.879 32.500 0.043 0.000 0.798 77 K HN 0.204 nan 8.250 nan 0.000 0.495 78 E N 1.152 121.395 120.200 0.073 0.000 2.569 78 E HA 0.181 4.532 4.350 0.001 0.000 0.205 78 E C 0.650 177.290 176.600 0.066 0.000 1.006 78 E CA 0.316 56.750 56.400 0.056 0.000 0.985 78 E CB 0.918 30.644 29.700 0.043 0.000 1.060 78 E HN 0.513 nan 8.360 nan 0.000 0.460 79 G N 1.127 109.980 108.800 0.088 0.000 2.466 79 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 79 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 79 G C -0.885 174.051 174.900 0.060 0.000 1.237 79 G CA -0.589 44.545 45.100 0.057 0.000 0.954 79 G HN 0.155 nan 8.290 nan 0.000 0.580 80 L N 0.845 122.062 121.223 -0.010 0.000 2.406 80 L HA 0.390 4.731 4.340 0.001 0.000 0.270 80 L C 0.950 177.793 176.870 -0.046 0.000 0.982 80 L CA -1.051 53.740 54.840 -0.081 0.000 0.843 80 L CB 1.794 43.737 42.059 -0.193 0.000 1.225 80 L HN 0.667 nan 8.230 nan 0.000 0.412 81 Q N 2.208 122.006 119.800 -0.004 0.000 1.447 81 Q HA 0.120 4.461 4.340 0.001 0.000 0.583 81 Q C 1.419 177.397 176.000 -0.037 0.000 0.915 81 Q CA 1.287 57.089 55.803 -0.002 0.000 0.902 81 Q CB -0.340 28.418 28.738 0.033 0.000 0.981 81 Q HN 0.758 nan 8.270 nan 0.000 0.359 82 G N 1.047 109.830 108.800 -0.028 0.000 3.651 82 G HA2 0.124 4.085 3.960 0.001 0.000 0.279 82 G HA3 0.124 4.085 3.960 0.001 0.000 0.279 82 G C -0.026 174.838 174.900 -0.060 0.000 1.024 82 G CA -0.320 44.754 45.100 -0.044 0.000 0.813 82 G HN 0.134 nan 8.290 nan 0.000 0.518 83 Q N 0.638 120.387 119.800 -0.085 0.000 2.471 83 Q HA 0.208 4.548 4.340 0.001 0.000 0.223 83 Q C -0.503 175.425 176.000 -0.120 0.000 1.045 83 Q CA -0.226 55.527 55.803 -0.082 0.000 0.956 83 Q CB 0.715 29.399 28.738 -0.089 0.000 1.249 83 Q HN 0.119 nan 8.270 nan 0.000 0.549 84 N N -0.182 118.474 118.700 -0.073 0.000 2.515 84 N HA 0.388 5.129 4.740 0.001 0.000 0.279 84 N C -0.820 174.647 175.510 -0.072 0.000 1.164 84 N CA -0.382 52.634 53.050 -0.057 0.000 0.982 84 N CB 1.456 39.940 38.487 -0.004 0.000 1.170 84 N HN 0.276 nan 8.380 nan 0.000 0.474 85 V N 2.203 122.086 119.914 -0.051 0.000 2.509 85 V HA 0.170 4.291 4.120 0.001 0.000 0.289 85 V C -0.699 175.436 176.094 0.068 0.000 1.026 85 V CA -0.815 61.467 62.300 -0.030 0.000 0.872 85 V CB 1.005 32.723 31.823 -0.176 0.000 1.017 85 V HN 0.525 nan 8.190 nan 0.000 0.436 86 F N 5.956 125.895 119.950 -0.018 0.000 2.506 86 F HA 0.513 5.041 4.527 0.002 0.000 0.371 86 F C -0.028 175.776 175.800 0.007 0.000 1.078 86 F CA 0.202 58.187 58.000 -0.025 0.000 1.195 86 F CB 0.860 39.849 39.000 -0.018 0.000 1.099 86 F HN 0.267 nan 8.300 nan 0.000 0.548 87 V N 7.126 126.621 119.914 -0.700 0.000 2.459 87 V HA 0.538 4.659 4.120 0.001 0.000 0.295 87 V C -0.813 174.878 176.094 -0.671 0.000 1.029 87 V CA -0.755 61.308 62.300 -0.395 0.000 0.874 87 V CB 1.773 33.609 31.823 0.022 0.000 0.985 87 V HN 0.560 nan 8.190 nan 0.000 0.438 88 V N 4.438 124.108 119.914 -0.408 0.000 2.525 88 V HA 0.359 4.480 4.120 0.001 0.000 0.299 88 V C -0.096 175.940 176.094 -0.097 0.000 1.034 88 V CA -0.750 61.316 62.300 -0.390 0.000 0.863 88 V CB 1.682 33.151 31.823 -0.590 0.000 0.999 88 V HN 0.943 nan 8.190 nan 0.000 0.423 89 Q N 3.321 123.099 119.800 -0.036 0.000 2.239 89 Q HA 0.021 4.362 4.340 0.001 0.000 0.286 89 Q C 0.745 176.800 176.000 0.092 0.000 1.102 89 Q CA 0.295 56.120 55.803 0.036 0.000 0.936 89 Q CB 0.735 29.500 28.738 0.046 0.000 1.127 89 Q HN 0.727 nan 8.270 nan 0.000 0.380 90 E N 3.544 123.811 120.200 0.112 0.000 2.075 90 E HA 0.052 4.403 4.350 0.001 0.000 0.190 90 E C 0.275 176.933 176.600 0.096 0.000 0.969 90 E CA 0.699 57.194 56.400 0.158 0.000 0.815 90 E CB 0.035 29.772 29.700 0.063 0.000 0.776 90 E HN 0.593 nan 8.360 nan 0.000 0.457 91 L N -2.869 118.379 121.223 0.040 0.000 2.765 91 L HA 0.526 4.867 4.340 0.001 0.000 0.263 91 L C -0.818 176.052 176.870 0.001 0.000 1.068 91 L CA -0.918 53.938 54.840 0.026 0.000 0.903 91 L CB 1.072 43.143 42.059 0.020 0.000 1.512 91 L HN -0.238 nan 8.230 nan 0.000 0.404 92 I N 2.455 123.021 120.570 -0.006 0.000 2.328 92 I HA 0.313 4.483 4.170 0.001 0.000 0.287 92 I C -0.358 175.751 176.117 -0.012 0.000 1.012 92 I CA -0.369 60.911 61.300 -0.033 0.000 1.195 92 I CB 0.995 38.969 38.000 -0.043 0.000 1.350 92 I HN 0.815 nan 8.210 nan 0.000 0.464 93 D N 7.915 128.307 120.400 -0.014 0.000 2.369 93 D HA 0.064 4.705 4.640 0.001 0.000 0.241 93 D C -1.864 174.455 176.300 0.032 0.000 1.271 93 D CA -1.505 52.514 54.000 0.032 0.000 0.942 93 D CB 0.494 41.310 40.800 0.026 0.000 1.129 93 D HN 0.160 nan 8.370 nan 0.000 0.476 94 P HA -0.128 nan 4.420 nan 0.000 0.217 94 P C 0.788 178.109 177.300 0.034 0.000 1.148 94 P CA 1.220 64.359 63.100 0.065 0.000 0.834 94 P CB 0.092 31.854 31.700 0.103 0.000 0.783 95 N N -1.997 116.719 118.700 0.025 0.000 2.398 95 N HA 0.040 4.781 4.740 0.001 0.000 0.188 95 N C 1.309 176.788 175.510 -0.052 0.000 1.122 95 N CA 1.186 54.229 53.050 -0.011 0.000 0.866 95 N CB 0.346 38.824 38.487 -0.015 0.000 0.970 95 N HN 0.186 nan 8.380 nan 0.000 0.462 96 G N 1.134 109.897 108.800 -0.062 0.000 2.195 96 G HA2 -0.246 3.714 3.960 0.001 0.000 0.224 96 G HA3 -0.246 3.714 3.960 0.001 0.000 0.224 96 G C 0.069 174.886 174.900 -0.138 0.000 0.990 96 G CA -0.494 44.554 45.100 -0.087 0.000 0.639 96 G HN 0.269 nan 8.290 nan 0.000 0.514 97 R N 0.459 120.862 120.500 -0.161 0.000 2.347 97 R HA 0.450 4.791 4.340 0.001 0.000 0.304 97 R C 0.434 176.606 176.300 -0.213 0.000 1.072 97 R CA -0.550 55.414 56.100 -0.227 0.000 0.980 97 R CB 0.936 31.086 30.300 -0.250 0.000 0.986 97 R HN 0.378 nan 8.270 nan 0.000 0.448 98 L N 2.222 123.261 121.223 -0.307 0.000 2.485 98 L HA 0.150 4.491 4.340 0.001 0.000 0.279 98 L C -0.487 176.299 176.870 -0.139 0.000 1.124 98 L CA 0.350 55.041 54.840 -0.248 0.000 0.888 98 L CB 0.723 42.550 42.059 -0.388 0.000 1.217 98 L HN 0.394 nan 8.230 nan 0.000 0.464 99 S N 3.542 119.225 115.700 -0.030 0.000 2.584 99 S HA 0.664 5.135 4.470 0.001 0.000 0.273 99 S C 0.157 174.811 174.600 0.090 0.000 1.311 99 S CA -0.366 57.886 58.200 0.088 0.000 1.034 99 S CB 1.044 64.325 63.200 0.135 0.000 0.939 99 S HN 0.889 nan 8.310 nan 0.000 0.513 100 T N 1.656 116.314 114.554 0.173 0.000 3.012 100 T HA 0.464 4.815 4.350 0.001 0.000 0.330 100 T C -1.561 173.243 174.700 0.174 0.000 1.321 100 T CA -0.472 61.711 62.100 0.138 0.000 1.067 100 T CB 0.848 69.812 68.868 0.161 0.000 1.235 100 T HN 0.294 nan 8.240 nan 0.000 0.479 101 V N 4.508 124.482 119.914 0.099 0.000 2.513 101 V HA 0.822 4.943 4.120 0.001 0.000 0.299 101 V C 1.334 177.533 176.094 0.175 0.000 1.035 101 V CA 0.615 62.977 62.300 0.102 0.000 0.889 101 V CB 0.739 32.517 31.823 -0.075 0.000 0.988 101 V HN 1.488 nan 8.190 nan 0.000 0.440 102 G N 3.593 112.499 108.800 0.176 0.000 2.601 102 G HA2 0.226 4.187 3.960 0.001 0.000 0.261 102 G HA3 0.226 4.187 3.960 0.001 0.000 0.261 102 G C 0.891 175.893 174.900 0.170 0.000 1.289 102 G CA 0.092 45.297 45.100 0.175 0.000 0.920 102 G HN 2.397 nan 8.290 nan 0.000 0.571 103 G N -3.286 105.626 108.800 0.186 0.000 2.132 103 G HA2 0.116 4.077 3.960 0.001 0.000 0.234 103 G HA3 0.116 4.077 3.960 0.001 0.000 0.234 103 G C 0.308 175.293 174.900 0.142 0.000 0.989 103 G CA 0.795 46.026 45.100 0.218 0.000 0.676 103 G HN 1.922 nan 8.290 nan 0.000 0.522 104 V N 2.152 122.115 119.914 0.081 0.000 2.432 104 V HA 0.644 4.765 4.120 0.001 0.000 0.271 104 V C 0.991 177.125 176.094 0.067 0.000 1.046 104 V CA 0.381 62.677 62.300 -0.006 0.000 0.945 104 V CB 0.897 32.605 31.823 -0.191 0.000 0.992 104 V HN 0.625 nan 8.190 nan 0.000 0.471 105 T N 1.795 116.377 114.554 0.046 0.000 2.919 105 T HA 0.437 4.787 4.350 0.001 0.000 0.282 105 T C 0.950 175.692 174.700 0.071 0.000 1.020 105 T CA -0.624 61.519 62.100 0.072 0.000 0.994 105 T CB 1.748 70.648 68.868 0.053 0.000 1.180 105 T HN 0.668 nan 8.240 nan 0.000 0.566 106 K N 0.139 120.585 120.400 0.076 0.000 2.116 106 K HA 0.186 4.507 4.320 0.001 0.000 0.203 106 K C 1.475 178.112 176.600 0.061 0.000 1.052 106 K CA 0.915 57.257 56.287 0.091 0.000 0.952 106 K CB 0.073 32.617 32.500 0.073 0.000 0.729 106 K HN 0.704 nan 8.250 nan 0.000 0.446 107 K N -1.525 118.894 120.400 0.033 0.000 5.058 107 K HA 0.002 4.323 4.320 0.001 0.000 0.353 107 K C -1.159 175.450 176.600 0.014 0.000 1.391 107 K CA 0.568 56.866 56.287 0.018 0.000 1.622 107 K CB -0.572 31.942 32.500 0.024 0.000 1.210 107 K HN 0.126 nan 8.250 nan 0.000 0.384 108 N N 1.635 120.345 118.700 0.017 0.000 2.675 108 N HA 0.229 4.970 4.740 0.001 0.000 0.254 108 N C -1.469 174.050 175.510 0.015 0.000 1.224 108 N CA -0.196 52.862 53.050 0.014 0.000 0.777 108 N CB 1.325 39.819 38.487 0.011 0.000 1.256 108 N HN 0.450 nan 8.380 nan 0.000 0.531 109 N N 0.775 119.485 118.700 0.016 0.000 2.756 109 N HA -0.179 4.562 4.740 0.001 0.000 0.248 109 N C -0.589 174.927 175.510 0.010 0.000 1.062 109 N CA 0.823 53.882 53.050 0.015 0.000 0.696 109 N CB -0.719 37.779 38.487 0.019 0.000 0.946 109 N HN 0.533 nan 8.380 nan 0.000 0.548 110 K N -0.783 119.622 120.400 0.008 0.000 2.156 110 K HA 0.213 4.533 4.320 0.001 0.000 0.242 110 K C 0.425 177.026 176.600 0.001 0.000 1.033 110 K CA 0.288 56.578 56.287 0.004 0.000 0.878 110 K CB 0.313 32.816 32.500 0.004 0.000 1.057 110 K HN 0.120 nan 8.250 nan 0.000 0.505 111 T N 1.437 115.990 114.554 -0.002 0.000 3.414 111 T HA 0.081 4.432 4.350 0.001 0.000 0.304 111 T C -0.227 174.469 174.700 -0.007 0.000 1.241 111 T CA -0.449 61.647 62.100 -0.007 0.000 1.076 111 T CB -0.436 68.428 68.868 -0.008 0.000 1.134 111 T HN 0.525 nan 8.240 nan 0.000 0.759 112 S N 2.295 117.991 115.700 -0.007 0.000 2.442 112 S HA 0.378 4.849 4.470 0.001 0.000 0.297 112 S C -0.404 174.188 174.600 -0.012 0.000 1.131 112 S CA -0.913 57.284 58.200 -0.006 0.000 1.092 112 S CB 1.312 64.511 63.200 -0.001 0.000 0.998 112 S HN 0.605 nan 8.310 nan 0.000 0.478 113 E N 2.758 122.949 120.200 -0.016 0.000 2.134 113 E HA 0.281 4.632 4.350 0.001 0.000 0.278 113 E C -1.021 175.567 176.600 -0.021 0.000 0.959 113 E CA -0.334 56.050 56.400 -0.026 0.000 0.783 113 E CB 1.371 31.053 29.700 -0.030 0.000 1.095 113 E HN 0.702 nan 8.360 nan 0.000 0.399 114 T N 4.174 118.714 114.554 -0.024 0.000 2.797 114 T HA 0.363 4.713 4.350 0.001 0.000 0.279 114 T C -0.637 174.050 174.700 -0.021 0.000 0.991 114 T CA -0.813 61.281 62.100 -0.010 0.000 0.979 114 T CB 0.599 69.473 68.868 0.010 0.000 0.943 114 T HN 0.409 nan 8.240 nan 0.000 0.444 115 N N 2.819 121.513 118.700 -0.009 0.000 2.443 115 N HA 0.485 5.226 4.740 0.001 0.000 0.295 115 N C -0.877 174.652 175.510 0.032 0.000 1.076 115 N CA -0.360 52.687 53.050 -0.005 0.000 0.919 115 N CB 1.964 40.443 38.487 -0.014 0.000 1.176 115 N HN 0.626 nan 8.380 nan 0.000 0.487 116 T N 1.680 116.277 114.554 0.071 0.000 3.071 116 T HA 0.368 4.718 4.350 0.001 0.000 0.311 116 T C -2.917 171.837 174.700 0.091 0.000 1.042 116 T CA -1.465 60.693 62.100 0.097 0.000 1.028 116 T CB 1.429 70.382 68.868 0.141 0.000 1.068 116 T HN 0.222 nan 8.240 nan 0.000 0.451 117 P HA 0.364 nan 4.420 nan 0.000 0.271 117 P C -1.141 176.098 177.300 -0.102 0.000 1.218 117 P CA -0.622 62.432 63.100 -0.076 0.000 0.780 117 P CB 0.804 32.464 31.700 -0.067 0.000 0.901 118 L N 3.748 124.811 121.223 -0.267 0.000 2.376 118 L HA 0.530 4.871 4.340 0.001 0.000 0.275 118 L C -1.482 175.149 176.870 -0.399 0.000 0.987 118 L CA -0.579 54.132 54.840 -0.214 0.000 0.828 118 L CB 0.773 42.749 42.059 -0.139 0.000 1.249 118 L HN 0.086 nan 8.230 nan 0.000 0.409 119 F N 4.876 124.760 119.950 -0.109 0.000 2.427 119 F HA 0.633 5.161 4.527 0.002 0.000 0.346 119 F C 0.010 175.706 175.800 -0.174 0.000 1.120 119 F CA -0.820 57.117 58.000 -0.105 0.000 1.033 119 F CB 1.800 40.755 39.000 -0.074 0.000 1.126 119 F HN 0.102 nan 8.300 nan 0.000 0.462 120 V N 3.970 123.842 119.914 -0.070 0.000 2.417 120 V HA 0.406 4.527 4.120 0.001 0.000 0.291 120 V C -0.565 175.503 176.094 -0.043 0.000 1.024 120 V CA -0.942 61.248 62.300 -0.182 0.000 0.861 120 V CB 1.506 33.012 31.823 -0.527 0.000 0.985 120 V HN 0.686 nan 8.190 nan 0.000 0.436 121 N N 4.170 122.846 118.700 -0.040 0.000 2.442 121 N HA 0.392 5.133 4.740 0.001 0.000 0.274 121 N C -0.936 174.566 175.510 -0.013 0.000 1.002 121 N CA -0.654 52.392 53.050 -0.006 0.000 0.910 121 N CB 2.513 40.997 38.487 -0.006 0.000 1.244 121 N HN 0.556 nan 8.380 nan 0.000 0.492 122 K N 1.315 121.720 120.400 0.009 0.000 2.292 122 K HA 0.335 4.656 4.320 0.001 0.000 0.270 122 K C -0.474 176.134 176.600 0.013 0.000 1.062 122 K CA -0.445 55.848 56.287 0.011 0.000 0.916 122 K CB 1.457 33.974 32.500 0.029 0.000 1.166 122 K HN 0.212 nan 8.250 nan 0.000 0.458 123 V N 3.747 123.666 119.914 0.009 0.000 2.339 123 V HA 0.088 4.209 4.120 0.001 0.000 0.261 123 V C 0.019 176.123 176.094 0.016 0.000 1.058 123 V CA -0.566 61.740 62.300 0.010 0.000 0.897 123 V CB 0.293 32.119 31.823 0.005 0.000 1.052 123 V HN 0.726 nan 8.190 nan 0.000 0.480 124 N N 4.330 123.040 118.700 0.016 0.000 2.955 124 N HA 0.479 5.219 4.740 0.001 0.000 0.242 124 N C 0.995 176.513 175.510 0.014 0.000 1.123 124 N CA 0.568 53.629 53.050 0.019 0.000 0.949 124 N CB 0.462 38.961 38.487 0.019 0.000 1.214 124 N HN 0.855 nan 8.380 nan 0.000 0.504 125 G N 2.919 111.726 108.800 0.013 0.000 2.687 125 G HA2 -0.425 3.536 3.960 0.001 0.000 0.303 125 G HA3 -0.425 3.536 3.960 0.001 0.000 0.303 125 G C 0.630 175.533 174.900 0.005 0.000 1.209 125 G CA 0.690 45.795 45.100 0.008 0.000 0.968 125 G HN 0.665 nan 8.290 nan 0.000 0.549 126 E N 0.915 121.118 120.200 0.005 0.000 2.472 126 E HA 0.263 4.614 4.350 0.001 0.000 0.196 126 E C -0.224 176.379 176.600 0.005 0.000 1.033 126 E CA 0.457 56.859 56.400 0.003 0.000 0.886 126 E CB 0.146 29.847 29.700 0.003 0.000 0.944 126 E HN 0.473 nan 8.360 nan 0.000 0.492 127 D N 1.358 121.762 120.400 0.007 0.000 2.253 127 D HA 0.361 5.002 4.640 0.001 0.000 0.249 127 D C -0.603 175.703 176.300 0.010 0.000 1.049 127 D CA -0.325 53.680 54.000 0.009 0.000 0.929 127 D CB 2.197 43.003 40.800 0.010 0.000 1.176 127 D HN 0.083 nan 8.370 nan 0.000 0.437 128 L N 1.496 122.726 121.223 0.011 0.000 2.541 128 L HA 0.233 4.574 4.340 0.001 0.000 0.266 128 L C -1.767 175.114 176.870 0.019 0.000 0.966 128 L CA -0.557 54.291 54.840 0.013 0.000 0.871 128 L CB 1.449 43.513 42.059 0.008 0.000 1.232 128 L HN 0.192 nan 8.230 nan 0.000 0.408 129 D N 5.173 125.588 120.400 0.025 0.000 2.414 129 D HA 0.504 5.145 4.640 0.001 0.000 0.232 129 D C -0.351 175.978 176.300 0.048 0.000 1.070 129 D CA -0.059 53.962 54.000 0.035 0.000 0.839 129 D CB 2.346 43.167 40.800 0.036 0.000 1.079 129 D HN 0.548 nan 8.370 nan 0.000 0.521 130 A N 1.886 124.738 122.820 0.054 0.000 2.318 130 A HA 0.629 4.950 4.320 0.001 0.000 0.324 130 A C -0.004 177.633 177.584 0.089 0.000 1.170 130 A CA -0.504 51.575 52.037 0.070 0.000 0.810 130 A CB 1.139 20.182 19.000 0.072 0.000 1.198 130 A HN 0.357 nan 8.150 nan 0.000 0.484 131 S N 0.358 116.124 115.700 0.111 0.000 2.621 131 S HA 0.756 5.227 4.470 0.001 0.000 0.302 131 S C -0.281 174.355 174.600 0.060 0.000 1.093 131 S CA -0.410 57.866 58.200 0.127 0.000 1.017 131 S CB 1.246 64.625 63.200 0.298 0.000 1.077 131 S HN 0.858 nan 8.310 nan 0.000 0.517 132 I N -0.529 120.045 120.570 0.008 0.000 2.693 132 I HA 0.894 5.065 4.170 0.001 0.000 0.303 132 I C -0.634 175.424 176.117 -0.099 0.000 1.025 132 I CA -0.376 60.831 61.300 -0.154 0.000 1.086 132 I CB 1.864 39.752 38.000 -0.187 0.000 1.268 132 I HN 0.364 nan 8.210 nan 0.000 0.440 133 D N 1.222 121.511 120.400 -0.186 0.000 2.779 133 D HA 0.555 5.196 4.640 0.001 0.000 0.331 133 D C -1.651 174.587 176.300 -0.103 0.000 1.331 133 D CA -0.180 53.779 54.000 -0.067 0.000 0.866 133 D CB 2.353 43.180 40.800 0.046 0.000 1.409 133 D HN 0.769 nan 8.370 nan 0.000 0.486 134 S N -0.082 115.609 115.700 -0.014 0.000 2.570 134 S HA 0.763 5.234 4.470 0.001 0.000 0.286 134 S C -1.735 172.940 174.600 0.124 0.000 1.099 134 S CA -0.604 57.605 58.200 0.016 0.000 0.913 134 S CB 0.939 64.135 63.200 -0.006 0.000 1.085 134 S HN 0.277 nan 8.310 nan 0.000 0.480 135 F N 3.822 123.740 119.950 -0.052 0.000 2.507 135 F HA 0.633 5.160 4.527 0.001 0.000 0.328 135 F C -1.278 174.505 175.800 -0.028 0.000 1.136 135 F CA -1.212 56.765 58.000 -0.038 0.000 0.930 135 F CB 1.621 40.596 39.000 -0.042 0.000 1.166 135 F HN 0.539 nan 8.300 nan 0.000 0.436 136 L N 8.202 129.098 121.223 -0.546 0.000 2.270 136 L HA 0.498 4.838 4.340 0.001 0.000 0.286 136 L C -0.780 175.746 176.870 -0.574 0.000 1.059 136 L CA -0.455 54.144 54.840 -0.401 0.000 0.839 136 L CB 0.097 42.005 42.059 -0.253 0.000 1.221 136 L HN 0.507 nan 8.230 nan 0.000 0.431 137 I N 4.758 125.100 120.570 -0.380 0.000 2.353 137 I HA 0.192 4.363 4.170 0.001 0.000 0.293 137 I C 0.999 177.033 176.117 -0.138 0.000 0.992 137 I CA -0.026 61.124 61.300 -0.251 0.000 1.268 137 I CB 1.487 39.441 38.000 -0.078 0.000 1.387 137 I HN 0.622 nan 8.210 nan 0.000 0.478 138 Q N 4.350 124.083 119.800 -0.113 0.000 2.324 138 Q HA 0.095 4.436 4.340 0.001 0.000 0.207 138 Q C 0.902 176.878 176.000 -0.041 0.000 0.928 138 Q CA 0.640 56.399 55.803 -0.073 0.000 0.890 138 Q CB 0.206 28.904 28.738 -0.067 0.000 1.001 138 Q HN 0.702 nan 8.270 nan 0.000 0.517 139 K N 1.198 121.579 120.400 -0.032 0.000 2.177 139 K HA 0.161 4.481 4.320 0.001 0.000 0.238 139 K C 0.572 177.169 176.600 -0.004 0.000 1.015 139 K CA 0.044 56.323 56.287 -0.013 0.000 0.922 139 K CB 0.320 32.817 32.500 -0.005 0.000 1.127 139 K HN 0.319 nan 8.250 nan 0.000 0.469 140 E N -0.655 119.547 120.200 0.004 0.000 2.250 140 E HA -0.027 4.324 4.350 0.001 0.000 0.192 140 E C 0.467 177.076 176.600 0.016 0.000 0.986 140 E CA 0.561 56.967 56.400 0.009 0.000 0.849 140 E CB 0.386 30.092 29.700 0.010 0.000 0.797 140 E HN 0.620 nan 8.360 nan 0.000 0.482 141 E N 0.283 120.495 120.200 0.019 0.000 2.249 141 E HA 0.616 4.967 4.350 0.001 0.000 0.263 141 E C -1.456 175.158 176.600 0.023 0.000 0.950 141 E CA -0.953 55.463 56.400 0.027 0.000 0.827 141 E CB 1.850 31.571 29.700 0.035 0.000 1.220 141 E HN 0.210 nan 8.360 nan 0.000 0.411 142 I N 1.971 122.558 120.570 0.028 0.000 2.685 142 I HA 0.150 4.321 4.170 0.001 0.000 0.289 142 I C -0.853 175.279 176.117 0.025 0.000 1.292 142 I CA -0.359 60.950 61.300 0.015 0.000 1.050 142 I CB 1.629 39.638 38.000 0.015 0.000 1.301 142 I HN 0.667 nan 8.210 nan 0.000 0.425 143 S N 6.063 121.776 115.700 0.022 0.000 2.573 143 S HA 0.084 4.555 4.470 0.001 0.000 0.277 143 S C 0.991 175.613 174.600 0.036 0.000 1.346 143 S CA -0.452 57.778 58.200 0.050 0.000 1.034 143 S CB 1.409 64.660 63.200 0.086 0.000 0.879 143 S HN 0.752 nan 8.310 nan 0.000 0.528 144 L N 2.110 123.373 121.223 0.066 0.000 2.079 144 L HA -0.084 4.257 4.340 0.001 0.000 0.210 144 L C 2.545 179.470 176.870 0.092 0.000 1.081 144 L CA 2.118 56.999 54.840 0.069 0.000 0.752 144 L CB -0.963 41.144 42.059 0.080 0.000 0.896 144 L HN 0.992 nan 8.230 nan 0.000 0.433 145 K N -0.437 120.042 120.400 0.131 0.000 2.074 145 K HA -0.299 4.022 4.320 0.001 0.000 0.209 145 K C 2.130 178.799 176.600 0.114 0.000 1.048 145 K CA 2.156 58.570 56.287 0.211 0.000 0.926 145 K CB -0.195 32.481 32.500 0.293 0.000 0.713 145 K HN 0.606 nan 8.250 nan 0.000 0.444 146 E N 0.180 120.257 120.200 -0.206 0.000 2.112 146 E HA -0.162 4.189 4.350 0.001 0.000 0.190 146 E C 2.104 178.574 176.600 -0.218 0.000 0.979 146 E CA 0.542 56.476 56.400 -0.777 0.000 0.814 146 E CB -0.066 29.051 29.700 -0.972 0.000 0.762 146 E HN 0.259 nan 8.360 nan 0.000 0.460 147 L N 1.621 122.816 121.223 -0.047 0.000 2.046 147 L HA -0.157 4.184 4.340 0.001 0.000 0.208 147 L C 1.879 178.779 176.870 0.051 0.000 1.077 147 L CA 2.459 57.335 54.840 0.060 0.000 0.747 147 L CB -0.571 41.510 42.059 0.037 0.000 0.896 147 L HN 0.239 nan 8.230 nan 0.000 0.432 148 D N -1.580 118.880 120.400 0.100 0.000 2.117 148 D HA -0.278 4.363 4.640 0.001 0.000 0.198 148 D C 2.061 178.522 176.300 0.267 0.000 0.982 148 D CA 1.312 55.400 54.000 0.145 0.000 0.828 148 D CB -0.296 40.642 40.800 0.230 0.000 0.967 148 D HN 0.381 nan 8.370 nan 0.000 0.464 149 F N 0.580 120.670 119.950 0.233 0.000 2.163 149 F HA -0.027 4.501 4.527 0.001 0.000 0.297 149 F C 2.006 177.952 175.800 0.242 0.000 1.094 149 F CA 0.876 59.091 58.000 0.358 0.000 1.290 149 F CB 0.119 39.323 39.000 0.341 0.000 1.017 149 F HN -0.171 nan 8.300 nan 0.000 0.483 150 K N 0.583 121.167 120.400 0.307 0.000 2.097 150 K HA -0.063 4.257 4.320 0.001 0.000 0.205 150 K C 2.102 178.830 176.600 0.214 0.000 1.050 150 K CA 1.385 57.847 56.287 0.291 0.000 0.938 150 K CB -0.773 31.967 32.500 0.400 0.000 0.718 150 K HN 0.365 nan 8.250 nan 0.000 0.442 151 I N 0.788 121.371 120.570 0.021 0.000 2.113 151 I HA -0.267 3.903 4.170 0.001 0.000 0.238 151 I C 2.510 178.530 176.117 -0.162 0.000 1.070 151 I CA 1.254 62.437 61.300 -0.195 0.000 1.332 151 I CB -0.210 37.566 38.000 -0.374 0.000 1.044 151 I HN 0.111 nan 8.210 nan 0.000 0.402 152 R N 0.238 120.623 120.500 -0.192 0.000 2.091 152 R HA -0.250 4.090 4.340 0.001 0.000 0.238 152 R C 2.304 178.476 176.300 -0.213 0.000 1.136 152 R CA 1.671 57.599 56.100 -0.287 0.000 0.959 152 R CB -0.498 29.502 30.300 -0.500 0.000 0.856 152 R HN 0.475 nan 8.270 nan 0.000 0.437 153 Q N 0.822 120.504 119.800 -0.196 0.000 2.061 153 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 153 Q C 2.202 178.163 176.000 -0.065 0.000 0.984 153 Q CA 1.689 57.388 55.803 -0.173 0.000 0.846 153 Q CB 0.031 28.642 28.738 -0.211 0.000 0.902 153 Q HN 0.331 nan 8.270 nan 0.000 0.421 154 Q N -0.595 119.203 119.800 -0.004 0.000 2.135 154 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 154 Q C 1.802 177.864 176.000 0.104 0.000 0.981 154 Q CA 1.123 56.968 55.803 0.069 0.000 0.856 154 Q CB 0.076 28.891 28.738 0.128 0.000 0.902 154 Q HN 0.317 nan 8.270 nan 0.000 0.425 155 L N -0.615 120.612 121.223 0.007 0.000 2.109 155 L HA -0.112 4.229 4.340 0.001 0.000 0.207 155 L C 2.157 179.022 176.870 -0.008 0.000 1.086 155 L CA 1.076 55.928 54.840 0.020 0.000 0.760 155 L CB -0.703 41.228 42.059 -0.214 0.000 0.910 155 L HN 0.094 nan 8.230 nan 0.000 0.437 156 V N -0.126 119.727 119.914 -0.102 0.000 2.759 156 V HA -0.171 3.950 4.120 0.001 0.000 0.256 156 V C 1.946 178.012 176.094 -0.047 0.000 1.080 156 V CA 1.181 63.412 62.300 -0.114 0.000 1.101 156 V CB -0.500 31.218 31.823 -0.175 0.000 0.698 156 V HN 0.497 nan 8.190 nan 0.000 0.477 157 N N -0.114 118.575 118.700 -0.018 0.000 2.388 157 N HA 0.046 4.787 4.740 0.001 0.000 0.176 157 N C 1.205 176.697 175.510 -0.029 0.000 1.062 157 N CA 0.575 53.620 53.050 -0.009 0.000 0.895 157 N CB 0.188 38.672 38.487 -0.004 0.000 1.018 157 N HN 0.478 nan 8.380 nan 0.000 0.456 158 N N -0.896 117.784 118.700 -0.034 0.000 2.211 158 N HA 0.086 4.827 4.740 0.001 0.000 0.216 158 N C -0.229 174.980 175.510 -0.502 0.000 1.240 158 N CA 0.168 53.078 53.050 -0.232 0.000 0.895 158 N CB 0.554 38.898 38.487 -0.239 0.000 1.102 158 N HN 0.160 nan 8.380 nan 0.000 0.498 159 Y N 0.295 120.558 120.300 -0.061 0.000 2.719 159 Y HA 0.360 4.911 4.550 0.002 0.000 0.251 159 Y C 1.224 177.082 175.900 -0.071 0.000 1.159 159 Y CA -0.606 57.454 58.100 -0.067 0.000 1.166 159 Y CB 0.574 38.981 38.460 -0.088 0.000 1.219 159 Y HN -0.013 nan 8.280 nan 0.000 0.551 160 G N 1.496 110.311 108.800 0.026 0.000 2.422 160 G HA2 -0.335 3.626 3.960 0.001 0.000 0.301 160 G HA3 -0.335 3.626 3.960 0.001 0.000 0.301 160 G C 0.014 174.919 174.900 0.008 0.000 0.981 160 G CA 0.278 45.393 45.100 0.026 0.000 0.994 160 G HN 0.328 nan 8.290 nan 0.000 0.514 161 L N -0.792 120.396 121.223 -0.059 0.000 2.439 161 L HA 0.561 4.902 4.340 0.001 0.000 0.269 161 L C 1.092 177.886 176.870 -0.125 0.000 1.179 161 L CA -0.269 54.430 54.840 -0.236 0.000 0.828 161 L CB -0.073 41.691 42.059 -0.492 0.000 1.106 161 L HN 0.521 nan 8.230 nan 0.000 0.467 162 Y N 1.345 121.651 120.300 0.011 0.000 3.825 162 Y HA -0.233 4.317 4.550 0.001 0.000 0.221 162 Y C 0.056 176.049 175.900 0.156 0.000 1.195 162 Y CA 0.766 58.905 58.100 0.066 0.000 1.699 162 Y CB -1.984 36.523 38.460 0.079 0.000 1.531 162 Y HN 0.522 nan 8.280 nan 0.000 0.640 163 K N -0.335 120.186 120.400 0.203 0.000 2.615 163 K HA 0.603 4.924 4.320 0.001 0.000 0.249 163 K C 0.619 177.266 176.600 0.078 0.000 0.977 163 K CA 0.323 56.694 56.287 0.140 0.000 0.833 163 K CB 1.490 34.077 32.500 0.145 0.000 1.208 163 K HN 0.441 nan 8.250 nan 0.000 0.443 164 G N 1.525 110.361 108.800 0.059 0.000 2.543 164 G HA2 -0.393 3.568 3.960 0.001 0.000 0.286 164 G HA3 -0.393 3.568 3.960 0.001 0.000 0.286 164 G C 0.738 175.670 174.900 0.053 0.000 1.153 164 G CA 0.664 45.792 45.100 0.046 0.000 0.968 164 G HN 0.852 nan 8.290 nan 0.000 0.544 165 T N -1.848 112.736 114.554 0.050 0.000 3.086 165 T HA 0.532 4.883 4.350 0.001 0.000 0.250 165 T C 0.970 175.704 174.700 0.057 0.000 1.074 165 T CA 1.227 63.363 62.100 0.060 0.000 0.988 165 T CB 0.305 69.206 68.868 0.055 0.000 0.988 165 T HN 0.763 nan 8.240 nan 0.000 0.530 166 S N 1.706 117.428 115.700 0.037 0.000 2.400 166 S HA 0.461 4.932 4.470 0.001 0.000 0.295 166 S C 0.527 175.119 174.600 -0.013 0.000 1.113 166 S CA -0.667 57.533 58.200 -0.001 0.000 1.064 166 S CB 1.173 64.354 63.200 -0.031 0.000 0.990 166 S HN 0.520 nan 8.310 nan 0.000 0.502 167 K N 2.756 123.126 120.400 -0.050 0.000 3.095 167 K HA 0.141 4.462 4.320 0.001 0.000 0.220 167 K C -0.758 175.717 176.600 -0.208 0.000 1.926 167 K CA -0.026 56.192 56.287 -0.114 0.000 1.367 167 K CB 0.096 32.396 32.500 -0.333 0.000 2.243 167 K HN 0.516 nan 8.250 nan 0.000 0.554 168 Y N 0.411 120.744 120.300 0.056 0.000 2.300 168 Y HA 0.494 5.045 4.550 0.002 0.000 0.328 168 Y C 0.887 176.779 175.900 -0.013 0.000 1.270 168 Y CA 0.874 58.990 58.100 0.026 0.000 1.352 168 Y CB 1.568 40.040 38.460 0.021 0.000 1.286 168 Y HN 0.479 nan 8.280 nan 0.000 0.536 169 G N 0.917 109.803 108.800 0.143 0.000 2.340 169 G HA2 0.285 4.246 3.960 0.001 0.000 0.282 169 G HA3 0.285 4.246 3.960 0.001 0.000 0.282 169 G C -1.949 172.953 174.900 0.004 0.000 1.312 169 G CA -1.258 43.866 45.100 0.039 0.000 0.942 169 G HN 0.440 nan 8.290 nan 0.000 0.495 170 K N -0.570 119.810 120.400 -0.034 0.000 2.498 170 K HA 0.578 4.899 4.320 0.001 0.000 0.254 170 K C -0.882 175.671 176.600 -0.079 0.000 0.933 170 K CA -0.813 55.446 56.287 -0.047 0.000 0.806 170 K CB 2.787 35.268 32.500 -0.033 0.000 1.301 170 K HN 0.433 nan 8.250 nan 0.000 0.432 171 I N 3.197 123.714 120.570 -0.090 0.000 2.342 171 I HA 0.270 4.441 4.170 0.001 0.000 0.291 171 I C -0.495 175.575 176.117 -0.080 0.000 1.010 171 I CA -0.654 60.582 61.300 -0.108 0.000 1.308 171 I CB 0.650 38.571 38.000 -0.132 0.000 1.400 171 I HN 0.355 nan 8.210 nan 0.000 0.488 172 I N 7.824 128.348 120.570 -0.077 0.000 2.420 172 I HA 0.335 4.506 4.170 0.001 0.000 0.282 172 I C -0.310 175.772 176.117 -0.057 0.000 1.019 172 I CA 0.014 61.279 61.300 -0.059 0.000 1.130 172 I CB 1.242 39.209 38.000 -0.056 0.000 1.262 172 I HN 0.361 nan 8.210 nan 0.000 0.454 173 I N 5.591 126.131 120.570 -0.050 0.000 2.353 173 I HA 0.266 4.436 4.170 0.001 0.000 0.293 173 I C 0.277 176.380 176.117 -0.023 0.000 0.992 173 I CA -0.260 61.015 61.300 -0.041 0.000 1.268 173 I CB 0.967 38.943 38.000 -0.041 0.000 1.387 173 I HN 0.519 nan 8.210 nan 0.000 0.478 174 N N 6.126 124.818 118.700 -0.013 0.000 2.419 174 N HA 0.547 5.288 4.740 0.001 0.000 0.264 174 N C -1.148 174.364 175.510 0.003 0.000 1.031 174 N CA -0.402 52.644 53.050 -0.007 0.000 0.951 174 N CB 0.774 39.257 38.487 -0.006 0.000 1.101 174 N HN 0.473 nan 8.380 nan 0.000 0.488 175 L N 2.147 123.371 121.223 0.003 0.000 2.332 175 L HA 0.359 4.700 4.340 0.001 0.000 0.269 175 L C 0.327 177.202 176.870 0.008 0.000 1.016 175 L CA -1.064 53.782 54.840 0.009 0.000 0.809 175 L CB 1.209 43.273 42.059 0.009 0.000 1.280 175 L HN 0.538 nan 8.230 nan 0.000 0.447 176 K N 2.116 122.523 120.400 0.012 0.000 2.397 176 K HA -0.147 4.174 4.320 0.001 0.000 0.263 176 K C -0.765 175.839 176.600 0.007 0.000 1.143 176 K CA -0.026 56.268 56.287 0.011 0.000 1.207 176 K CB -0.246 32.261 32.500 0.011 0.000 0.804 176 K HN 0.524 nan 8.250 nan 0.000 0.494 177 D N 4.319 124.722 120.400 0.006 0.000 8.267 177 D HA -0.204 4.436 4.640 0.001 0.000 0.138 177 D C -0.691 175.609 176.300 0.001 0.000 1.262 177 D CA 1.381 55.382 54.000 0.002 0.000 0.885 177 D CB -0.202 40.600 40.800 0.002 0.000 1.723 177 D HN 0.533 nan 8.370 nan 0.000 0.984 178 E N 0.917 121.117 120.200 -0.001 0.000 2.646 178 E HA 0.320 4.671 4.350 0.001 0.000 0.336 178 E C -1.047 175.551 176.600 -0.005 0.000 1.027 178 E CA -0.798 55.600 56.400 -0.003 0.000 0.765 178 E CB 0.597 30.293 29.700 -0.007 0.000 1.545 178 E HN 0.147 nan 8.360 nan 0.000 0.382 179 N N 1.729 120.427 118.700 -0.002 0.000 2.417 179 N HA 0.325 5.066 4.740 0.001 0.000 0.300 179 N C -1.000 174.507 175.510 -0.005 0.000 1.102 179 N CA -0.818 52.231 53.050 -0.002 0.000 0.886 179 N CB 1.643 40.131 38.487 0.002 0.000 1.203 179 N HN 0.268 nan 8.380 nan 0.000 0.496 180 K N 0.790 121.186 120.400 -0.007 0.000 2.156 180 K HA 0.674 4.994 4.320 0.001 0.000 0.250 180 K C -1.528 175.068 176.600 -0.007 0.000 0.955 180 K CA -0.658 55.623 56.287 -0.011 0.000 0.855 180 K CB 1.017 33.508 32.500 -0.015 0.000 1.101 180 K HN 0.237 nan 8.250 nan 0.000 0.434 181 V N 3.580 123.487 119.914 -0.011 0.000 2.488 181 V HA 0.227 4.348 4.120 0.001 0.000 0.293 181 V C -0.996 175.087 176.094 -0.017 0.000 1.027 181 V CA -0.870 61.425 62.300 -0.008 0.000 0.862 181 V CB 1.492 33.313 31.823 -0.004 0.000 1.008 181 V HN 0.830 nan 8.190 nan 0.000 0.428 182 E N 5.068 125.260 120.200 -0.014 0.000 2.231 182 E HA 0.707 5.058 4.350 0.001 0.000 0.277 182 E C -1.096 175.495 176.600 -0.016 0.000 0.999 182 E CA -0.617 55.771 56.400 -0.020 0.000 0.827 182 E CB 2.676 32.367 29.700 -0.016 0.000 1.101 182 E HN 0.537 nan 8.360 nan 0.000 0.393 183 I N 1.351 121.906 120.570 -0.026 0.000 2.533 183 I HA 0.172 4.343 4.170 0.001 0.000 0.290 183 I C -0.707 175.393 176.117 -0.029 0.000 1.056 183 I CA -0.925 60.362 61.300 -0.022 0.000 1.057 183 I CB 2.106 40.092 38.000 -0.022 0.000 1.240 183 I HN 0.422 nan 8.210 nan 0.000 0.423 184 D N 4.811 125.199 120.400 -0.019 0.000 2.277 184 D HA 0.306 4.947 4.640 0.001 0.000 0.249 184 D C 0.751 177.040 176.300 -0.018 0.000 1.134 184 D CA -0.158 53.837 54.000 -0.007 0.000 0.863 184 D CB 1.303 42.110 40.800 0.011 0.000 1.143 184 D HN 0.453 nan 8.370 nan 0.000 0.458 185 L N 3.092 124.308 121.223 -0.012 0.000 2.478 185 L HA 0.134 4.475 4.340 0.001 0.000 0.223 185 L C 2.297 179.188 176.870 0.034 0.000 1.140 185 L CA 0.519 55.353 54.840 -0.011 0.000 0.842 185 L CB -0.089 41.934 42.059 -0.059 0.000 0.953 185 L HN 0.628 nan 8.230 nan 0.000 0.452 186 G N 0.340 109.164 108.800 0.039 0.000 2.443 186 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 186 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 186 G C 0.141 175.004 174.900 -0.061 0.000 1.131 186 G CA 0.714 45.827 45.100 0.021 0.000 0.775 186 G HN 0.531 nan 8.290 nan 0.000 0.547 187 D N -2.121 118.209 120.400 -0.118 0.000 2.552 187 D HA 0.372 5.013 4.640 0.001 0.000 0.239 187 D C -0.356 175.788 176.300 -0.260 0.000 1.139 187 D CA -1.049 52.745 54.000 -0.342 0.000 0.914 187 D CB 1.056 41.520 40.800 -0.560 0.000 1.461 187 D HN -0.082 nan 8.370 nan 0.000 0.462 188 K N 0.081 120.269 120.400 -0.353 0.000 2.518 188 K HA 0.075 4.396 4.320 0.001 0.000 0.276 188 K C -0.148 176.362 176.600 -0.150 0.000 0.974 188 K CA -0.593 55.594 56.287 -0.166 0.000 0.986 188 K CB 0.344 32.588 32.500 -0.426 0.000 0.901 188 K HN 0.518 nan 8.250 nan 0.000 0.497 189 L N 4.139 125.388 121.223 0.044 0.000 2.540 189 L HA -0.067 4.274 4.340 0.001 0.000 0.276 189 L C -0.155 176.659 176.870 -0.093 0.000 1.212 189 L CA 0.658 55.519 54.840 0.035 0.000 0.893 189 L CB 0.550 42.718 42.059 0.181 0.000 1.138 189 L HN 0.535 nan 8.230 nan 0.000 0.491 190 Q N 5.039 124.795 119.800 -0.073 0.000 2.255 190 Q HA -0.046 4.295 4.340 0.001 0.000 0.280 190 Q C 1.084 177.102 176.000 0.030 0.000 1.068 190 Q CA 0.655 56.402 55.803 -0.092 0.000 0.911 190 Q CB 0.130 28.856 28.738 -0.019 0.000 1.157 190 Q HN 0.738 nan 8.270 nan 0.000 0.380 191 F N 1.510 121.483 119.950 0.038 0.000 2.141 191 F HA -0.319 4.209 4.527 0.001 0.000 0.300 191 F C 1.587 177.429 175.800 0.071 0.000 1.079 191 F CA 1.181 59.211 58.000 0.049 0.000 1.264 191 F CB 0.178 39.191 39.000 0.022 0.000 1.011 191 F HN 0.539 nan 8.300 nan 0.000 0.487 192 E N -0.367 119.981 120.200 0.247 0.000 2.427 192 E HA -0.076 4.275 4.350 0.001 0.000 0.196 192 E C 1.600 178.285 176.600 0.141 0.000 1.028 192 E CA 0.473 56.978 56.400 0.175 0.000 0.864 192 E CB -0.047 29.734 29.700 0.135 0.000 0.813 192 E HN 0.402 nan 8.360 nan 0.000 0.514 193 R N -0.490 120.092 120.500 0.136 0.000 2.334 193 R HA 0.275 4.616 4.340 0.001 0.000 0.212 193 R C 1.676 178.059 176.300 0.138 0.000 0.897 193 R CA 0.037 56.206 56.100 0.115 0.000 1.056 193 R CB 0.080 30.433 30.300 0.088 0.000 1.046 193 R HN 0.163 nan 8.270 nan 0.000 0.513 194 M N 0.469 120.176 119.600 0.178 0.000 2.358 194 M HA -0.042 4.439 4.480 0.001 0.000 0.264 194 M C 1.969 178.374 176.300 0.176 0.000 1.064 194 M CA 1.610 57.029 55.300 0.199 0.000 1.093 194 M CB -0.128 32.626 32.600 0.256 0.000 1.401 194 M HN 0.330 nan 8.290 nan 0.000 0.440 195 G N -0.278 108.620 108.800 0.163 0.000 2.744 195 G HA2 -0.070 3.891 3.960 0.001 0.000 0.211 195 G HA3 -0.070 3.891 3.960 0.001 0.000 0.211 195 G C -0.083 174.899 174.900 0.137 0.000 1.143 195 G CA -0.019 45.175 45.100 0.158 0.000 0.788 195 G HN 0.304 nan 8.290 nan 0.000 0.534 196 D N 0.171 120.641 120.400 0.116 0.000 2.414 196 D HA 0.352 4.993 4.640 0.001 0.000 0.242 196 D C 0.458 176.811 176.300 0.088 0.000 1.129 196 D CA 0.096 54.150 54.000 0.091 0.000 0.885 196 D CB 1.986 42.831 40.800 0.076 0.000 1.198 196 D HN 0.171 nan 8.370 nan 0.000 0.437 197 V N -0.274 119.684 119.914 0.075 0.000 2.823 197 V HA 0.634 4.755 4.120 0.001 0.000 0.312 197 V C -1.302 174.822 176.094 0.050 0.000 1.072 197 V CA -0.916 61.425 62.300 0.067 0.000 0.937 197 V CB 2.040 33.911 31.823 0.079 0.000 1.013 197 V HN 0.228 nan 8.190 nan 0.000 0.430 198 L N 3.041 124.291 121.223 0.045 0.000 2.342 198 L HA 0.600 4.941 4.340 0.001 0.000 0.271 198 L C -0.085 176.806 176.870 0.035 0.000 1.008 198 L CA -0.385 54.478 54.840 0.037 0.000 0.818 198 L CB 1.763 43.844 42.059 0.037 0.000 1.296 198 L HN 0.886 nan 8.230 nan 0.000 0.427 199 N N 0.464 119.182 118.700 0.030 0.000 2.408 199 N HA 0.106 4.847 4.740 0.001 0.000 0.257 199 N C 0.824 176.352 175.510 0.030 0.000 1.064 199 N CA 0.177 53.243 53.050 0.028 0.000 0.952 199 N CB 1.166 39.666 38.487 0.023 0.000 1.093 199 N HN 0.470 nan 8.380 nan 0.000 0.490 200 S N 3.350 119.069 115.700 0.031 0.000 2.365 200 S HA -0.238 4.233 4.470 0.001 0.000 0.225 200 S C 2.260 176.881 174.600 0.035 0.000 1.039 200 S CA 2.151 60.373 58.200 0.036 0.000 1.033 200 S CB -0.214 63.002 63.200 0.026 0.000 0.887 200 S HN 0.829 nan 8.310 nan 0.000 0.447 201 K N 1.526 121.941 120.400 0.026 0.000 2.103 201 K HA -0.153 4.168 4.320 0.001 0.000 0.207 201 K C 1.475 178.091 176.600 0.026 0.000 1.048 201 K CA 1.851 58.152 56.287 0.023 0.000 0.930 201 K CB -1.135 31.376 32.500 0.017 0.000 0.716 201 K HN 0.374 nan 8.250 nan 0.000 0.444 202 D N -0.180 120.235 120.400 0.025 0.000 2.371 202 D HA 0.052 4.693 4.640 0.001 0.000 0.221 202 D C 0.181 176.497 176.300 0.028 0.000 0.986 202 D CA 0.230 54.244 54.000 0.024 0.000 0.899 202 D CB -0.200 40.612 40.800 0.020 0.000 0.902 202 D HN 0.549 nan 8.370 nan 0.000 0.530 203 I N 2.077 122.669 120.570 0.037 0.000 2.372 203 I HA 0.016 4.187 4.170 0.001 0.000 0.298 203 I C 1.545 177.691 176.117 0.047 0.000 1.137 203 I CA -0.301 61.024 61.300 0.043 0.000 1.314 203 I CB 0.638 38.676 38.000 0.063 0.000 1.444 203 I HN -0.274 nan 8.210 nan 0.000 0.541 204 R N 4.226 124.749 120.500 0.038 0.000 2.092 204 R HA 0.122 4.463 4.340 0.001 0.000 0.231 204 R C 0.844 177.185 176.300 0.067 0.000 1.119 204 R CA 0.399 56.526 56.100 0.045 0.000 0.970 204 R CB -0.168 30.152 30.300 0.032 0.000 0.864 204 R HN 0.813 nan 8.270 nan 0.000 0.440 205 G N -0.296 108.543 108.800 0.065 0.000 2.361 205 G HA2 0.342 4.303 3.960 0.001 0.000 0.299 205 G HA3 0.342 4.303 3.960 0.001 0.000 0.299 205 G C -1.533 173.402 174.900 0.058 0.000 1.544 205 G CA -0.915 44.242 45.100 0.095 0.000 0.860 205 G HN -0.012 nan 8.290 nan 0.000 0.610 206 I N 0.690 121.286 120.570 0.043 0.000 2.493 206 I HA 0.695 4.866 4.170 0.001 0.000 0.298 206 I C 0.289 176.447 176.117 0.067 0.000 0.998 206 I CA -0.834 60.452 61.300 -0.023 0.000 1.137 206 I CB 2.307 40.203 38.000 -0.174 0.000 1.310 206 I HN 0.448 nan 8.210 nan 0.000 0.445 207 S N 5.215 120.924 115.700 0.014 0.000 2.779 207 S HA 0.582 5.052 4.470 0.001 0.000 0.293 207 S C -0.969 173.600 174.600 -0.051 0.000 1.150 207 S CA -0.548 57.673 58.200 0.035 0.000 1.057 207 S CB 0.763 63.951 63.200 -0.020 0.000 1.021 207 S HN 0.288 nan 8.310 nan 0.000 0.485 208 V N 4.691 124.553 119.914 -0.087 0.000 2.439 208 V HA 0.516 4.637 4.120 0.001 0.000 0.282 208 V C 0.388 176.420 176.094 -0.105 0.000 1.039 208 V CA -0.445 61.779 62.300 -0.128 0.000 0.913 208 V CB 1.643 33.344 31.823 -0.203 0.000 0.983 208 V HN 0.868 nan 8.190 nan 0.000 0.460 209 T N 6.150 120.653 114.554 -0.085 0.000 2.770 209 T HA 0.576 4.926 4.350 0.001 0.000 0.283 209 T C -0.154 174.510 174.700 -0.060 0.000 0.988 209 T CA -0.122 61.940 62.100 -0.062 0.000 0.957 209 T CB 0.647 69.489 68.868 -0.043 0.000 0.930 209 T HN 0.414 nan 8.240 nan 0.000 0.443 210 I N 3.986 124.523 120.570 -0.056 0.000 2.306 210 I HA 0.257 4.428 4.170 0.001 0.000 0.288 210 I C 0.771 176.890 176.117 0.002 0.000 1.036 210 I CA -0.465 60.811 61.300 -0.040 0.000 1.221 210 I CB 0.512 38.474 38.000 -0.064 0.000 1.385 210 I HN 0.586 nan 8.210 nan 0.000 0.472 211 N N 7.121 125.841 118.700 0.034 0.000 2.549 211 N HA 0.063 4.803 4.740 0.001 0.000 0.267 211 N C -0.102 175.458 175.510 0.084 0.000 1.182 211 N CA -0.431 52.649 53.050 0.051 0.000 1.019 211 N CB 0.449 38.968 38.487 0.053 0.000 1.380 211 N HN 0.576 nan 8.380 nan 0.000 0.505 212 Q N 2.041 121.876 119.800 0.059 0.000 2.432 212 Q HA 0.093 4.434 4.340 0.001 0.000 0.264 212 Q C 0.507 176.557 176.000 0.084 0.000 1.035 212 Q CA 0.212 56.057 55.803 0.071 0.000 0.908 212 Q CB 1.525 30.290 28.738 0.045 0.000 1.280 212 Q HN 0.562 nan 8.270 nan 0.000 0.455 213 I N 0.000 120.633 120.570 0.106 0.000 2.984 213 I HA 0.000 4.171 4.170 0.001 0.000 0.288 213 I CA 0.000 61.363 61.300 0.105 0.000 1.566 213 I CB 0.000 38.085 38.000 0.141 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494