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 2nz0_1_A DATA FIRST_RESID 37 DATA SEQUENCE MGLEQLEAQT NFTKRELQVL YRGFKNECPS GVVNEDTFKQ IYAQFFPHGD DATA SEQUENCE ASTYAHYLFN AFDTTQTGSV KFEDFVTALS ILLRGTVHEK LRWTFNLYDI DATA SEQUENCE NKDGYINKEE MMDIVKAIYD MMXXXXXXXX XXDTPRQHVD VFFQKMDKNK DATA SEQUENCE DGIVTLDEFL ESCQEDDNIM RSLQLFQNVM 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 37 M HA 0.000 nan 4.480 nan 0.000 0.227 37 M C 0.000 176.305 176.300 0.009 0.000 1.140 37 M CA 0.000 55.322 55.300 0.036 0.000 0.988 37 M CB 0.000 32.607 32.600 0.012 0.000 1.302 38 G N 2.115 110.920 108.800 0.009 0.000 1.984 38 G HA2 0.376 4.337 3.960 0.002 0.000 0.313 38 G HA3 0.376 4.337 3.960 0.002 0.000 0.313 38 G C -0.409 174.499 174.900 0.014 0.000 1.632 38 G CA -0.567 44.534 45.100 0.001 0.000 0.963 38 G HN 0.611 nan 8.290 nan 0.000 0.595 39 L N 2.093 123.313 121.223 -0.006 0.000 2.056 39 L HA 0.060 4.401 4.340 0.002 0.000 0.207 39 L C 2.680 179.569 176.870 0.032 0.000 1.078 39 L CA 2.922 57.770 54.840 0.014 0.000 0.749 39 L CB -0.277 41.776 42.059 -0.011 0.000 0.901 39 L HN 0.805 nan 8.230 nan 0.000 0.433 40 E N -1.546 118.666 120.200 0.021 0.000 2.152 40 E HA -0.263 4.088 4.350 0.002 0.000 0.192 40 E C 2.056 178.672 176.600 0.027 0.000 0.983 40 E CA 1.009 57.424 56.400 0.024 0.000 0.818 40 E CB -0.574 29.136 29.700 0.016 0.000 0.758 40 E HN 0.686 nan 8.360 nan 0.000 0.467 41 Q N 0.363 120.178 119.800 0.025 0.000 2.083 41 Q HA -0.107 4.234 4.340 0.002 0.000 0.198 41 Q C 2.069 178.088 176.000 0.032 0.000 0.969 41 Q CA 0.818 56.636 55.803 0.025 0.000 0.838 41 Q CB 0.120 28.871 28.738 0.022 0.000 0.900 41 Q HN 0.278 nan 8.270 nan 0.000 0.436 42 L N 1.116 122.365 121.223 0.044 0.000 2.201 42 L HA -0.106 4.235 4.340 0.002 0.000 0.212 42 L C 2.106 179.013 176.870 0.062 0.000 1.105 42 L CA 1.504 56.376 54.840 0.052 0.000 0.775 42 L CB -0.495 41.610 42.059 0.076 0.000 0.913 42 L HN 0.277 nan 8.230 nan 0.000 0.440 43 E N -0.639 119.599 120.200 0.064 0.000 2.204 43 E HA -0.215 4.136 4.350 0.002 0.000 0.195 43 E C 2.149 178.774 176.600 0.042 0.000 0.990 43 E CA 0.976 57.416 56.400 0.067 0.000 0.821 43 E CB 0.127 29.862 29.700 0.059 0.000 0.750 43 E HN 0.506 nan 8.360 nan 0.000 0.477 44 A N 1.175 124.012 122.820 0.030 0.000 1.874 44 A HA -0.176 4.145 4.320 0.002 0.000 0.214 44 A C 2.029 179.618 177.584 0.008 0.000 1.189 44 A CA 1.267 53.314 52.037 0.017 0.000 0.615 44 A CB -0.425 18.584 19.000 0.015 0.000 0.830 44 A HN 0.407 nan 8.150 nan 0.000 0.443 45 Q N 0.252 120.058 119.800 0.010 0.000 2.444 45 Q HA 0.067 4.408 4.340 0.002 0.000 0.206 45 Q C 0.381 176.374 176.000 -0.011 0.000 0.948 45 Q CA 0.843 56.647 55.803 0.001 0.000 0.946 45 Q CB -0.432 28.310 28.738 0.006 0.000 1.027 45 Q HN 0.564 nan 8.270 nan 0.000 0.513 46 T N -3.396 111.153 114.554 -0.008 0.000 2.888 46 T HA 0.363 4.714 4.350 0.002 0.000 0.288 46 T C 0.336 174.978 174.700 -0.096 0.000 1.063 46 T CA -0.890 61.182 62.100 -0.046 0.000 1.010 46 T CB 1.366 70.264 68.868 0.050 0.000 1.214 46 T HN -0.030 nan 8.240 nan 0.000 0.533 47 N N -0.746 117.796 118.700 -0.263 0.000 2.373 47 N HA 0.200 4.941 4.740 0.002 0.000 0.181 47 N C -0.252 175.110 175.510 -0.247 0.000 1.082 47 N CA 0.055 52.938 53.050 -0.279 0.000 0.885 47 N CB -0.106 38.160 38.487 -0.369 0.000 0.977 47 N HN 0.558 nan 8.380 nan 0.000 0.462 48 F N 1.528 121.480 119.950 0.003 0.000 2.450 48 F HA 0.073 4.601 4.527 0.002 0.000 0.339 48 F C 1.788 177.608 175.800 0.033 0.000 1.146 48 F CA -0.706 57.305 58.000 0.019 0.000 1.267 48 F CB 0.432 39.442 39.000 0.017 0.000 1.178 48 F HN -0.159 nan 8.300 nan 0.000 0.585 49 T N -1.194 113.512 114.554 0.253 0.000 2.754 49 T HA 0.146 4.497 4.350 0.002 0.000 0.286 49 T C 1.140 175.927 174.700 0.144 0.000 0.997 49 T CA -0.858 61.335 62.100 0.156 0.000 0.982 49 T CB 0.991 69.934 68.868 0.126 0.000 1.027 49 T HN 0.691 nan 8.240 nan 0.000 0.529 50 K N -0.280 120.180 120.400 0.100 0.000 2.097 50 K HA -0.110 4.211 4.320 0.002 0.000 0.206 50 K C 2.405 179.052 176.600 0.079 0.000 1.049 50 K CA 0.799 57.136 56.287 0.083 0.000 0.933 50 K CB 0.003 32.538 32.500 0.059 0.000 0.717 50 K HN 0.384 nan 8.250 nan 0.000 0.442 51 R N 0.657 121.203 120.500 0.077 0.000 2.090 51 R HA -0.079 4.262 4.340 0.002 0.000 0.228 51 R C 2.000 178.342 176.300 0.069 0.000 1.110 51 R CA 1.242 57.382 56.100 0.066 0.000 0.973 51 R CB -0.339 29.998 30.300 0.062 0.000 0.869 51 R HN 0.399 nan 8.270 nan 0.000 0.440 52 E N 0.797 121.049 120.200 0.087 0.000 2.072 52 E HA -0.067 4.284 4.350 0.002 0.000 0.191 52 E C 2.132 178.737 176.600 0.008 0.000 0.985 52 E CA 0.688 57.118 56.400 0.050 0.000 0.801 52 E CB -0.127 29.639 29.700 0.111 0.000 0.750 52 E HN 0.164 nan 8.360 nan 0.000 0.452 53 L N 0.989 122.256 121.223 0.074 0.000 2.127 53 L HA -0.254 4.087 4.340 0.002 0.000 0.211 53 L C 2.458 179.430 176.870 0.169 0.000 1.089 53 L CA 1.215 56.135 54.840 0.134 0.000 0.757 53 L CB -0.297 41.870 42.059 0.178 0.000 0.899 53 L HN 0.182 nan 8.230 nan 0.000 0.434 54 Q N -0.974 118.890 119.800 0.106 0.000 2.123 54 Q HA -0.137 4.204 4.340 0.002 0.000 0.199 54 Q C 2.361 178.421 176.000 0.100 0.000 0.966 54 Q CA 1.195 57.055 55.803 0.095 0.000 0.845 54 Q CB -0.012 28.762 28.738 0.060 0.000 0.907 54 Q HN 0.360 nan 8.270 nan 0.000 0.439 55 V N 0.993 120.949 119.914 0.071 0.000 2.379 55 V HA -0.217 3.904 4.120 0.002 0.000 0.245 55 V C 2.131 178.267 176.094 0.070 0.000 1.044 55 V CA 1.346 63.677 62.300 0.051 0.000 1.036 55 V CB -0.391 31.449 31.823 0.029 0.000 0.664 55 V HN 0.326 nan 8.190 nan 0.000 0.453 56 L N -1.331 119.948 121.223 0.093 0.000 2.083 56 L HA -0.204 4.137 4.340 0.002 0.000 0.209 56 L C 2.480 179.542 176.870 0.319 0.000 1.083 56 L CA 1.897 56.852 54.840 0.191 0.000 0.752 56 L CB -0.653 41.468 42.059 0.103 0.000 0.899 56 L HN 0.382 nan 8.230 nan 0.000 0.433 57 Y N 0.924 121.263 120.300 0.064 0.000 2.200 57 Y HA -0.224 4.328 4.550 0.003 0.000 0.290 57 Y C 2.753 178.570 175.900 -0.138 0.000 1.137 57 Y CA 1.420 59.316 58.100 -0.339 0.000 1.163 57 Y CB -0.137 37.964 38.460 -0.597 0.000 0.988 57 Y HN -0.045 nan 8.280 nan 0.000 0.518 58 R N -0.583 119.879 120.500 -0.064 0.000 2.091 58 R HA -0.152 4.189 4.340 0.002 0.000 0.238 58 R C 2.571 178.791 176.300 -0.133 0.000 1.136 58 R CA 1.410 57.442 56.100 -0.113 0.000 0.959 58 R CB -0.967 29.320 30.300 -0.021 0.000 0.856 58 R HN 0.506 nan 8.270 nan 0.000 0.437 59 G N -0.144 108.631 108.800 -0.042 0.000 2.422 59 G HA2 -0.274 3.688 3.960 0.002 0.000 0.218 59 G HA3 -0.274 3.688 3.960 0.002 0.000 0.218 59 G C 1.196 176.058 174.900 -0.064 0.000 1.140 59 G CA 0.286 45.375 45.100 -0.018 0.000 0.775 59 G HN 0.283 nan 8.290 nan 0.000 0.545 60 F N 0.978 120.771 119.950 -0.262 0.000 2.149 60 F HA 0.220 4.749 4.527 0.003 0.000 0.294 60 F C 2.483 177.982 175.800 -0.500 0.000 1.095 60 F CA 1.599 59.334 58.000 -0.442 0.000 1.276 60 F CB -0.023 38.702 39.000 -0.458 0.000 1.023 60 F HN 0.021 nan 8.300 nan 0.000 0.480 61 K N 0.170 120.222 120.400 -0.579 0.000 2.211 61 K HA -0.135 4.186 4.320 0.002 0.000 0.203 61 K C 1.574 177.892 176.600 -0.470 0.000 1.050 61 K CA 0.964 56.861 56.287 -0.650 0.000 0.945 61 K CB -0.201 31.850 32.500 -0.748 0.000 0.732 61 K HN 0.249 nan 8.250 nan 0.000 0.451 62 N N 0.917 119.395 118.700 -0.369 0.000 2.453 62 N HA -0.110 4.631 4.740 0.002 0.000 0.183 62 N C 1.022 176.357 175.510 -0.292 0.000 1.041 62 N CA 0.970 53.856 53.050 -0.272 0.000 0.900 62 N CB 0.249 38.617 38.487 -0.199 0.000 0.961 62 N HN 0.220 nan 8.380 nan 0.000 0.443 63 E N -0.644 119.322 120.200 -0.391 0.000 2.201 63 E HA 0.082 4.433 4.350 0.002 0.000 0.193 63 E C 0.412 176.751 176.600 -0.434 0.000 0.957 63 E CA 0.369 56.536 56.400 -0.389 0.000 0.858 63 E CB 0.246 29.700 29.700 -0.411 0.000 0.816 63 E HN 0.394 nan 8.360 nan 0.000 0.475 64 C N 0.616 119.567 119.300 -0.581 0.000 2.653 64 C HA 0.573 5.034 4.460 0.002 0.000 0.291 64 C C -2.773 171.970 174.990 -0.411 0.000 1.064 64 C CA -2.849 55.875 59.018 -0.490 0.000 1.469 64 C CB 0.500 27.902 27.740 -0.564 0.000 1.861 64 C HN -0.040 nan 8.230 nan 0.000 0.434 65 P HA 0.152 nan 4.420 nan 0.000 0.267 65 P C 1.015 178.232 177.300 -0.139 0.000 1.328 65 P CA 1.326 64.302 63.100 -0.206 0.000 0.990 65 P CB 0.418 32.022 31.700 -0.160 0.000 1.168 66 S N 1.556 117.192 115.700 -0.107 0.000 3.350 66 S HA -0.229 4.242 4.470 0.002 0.000 0.341 66 S C 1.339 175.916 174.600 -0.039 0.000 1.176 66 S CA 1.128 59.310 58.200 -0.029 0.000 0.972 66 S CB -2.280 60.917 63.200 -0.005 0.000 0.953 66 S HN 0.557 nan 8.310 nan 0.000 0.565 67 G N -0.413 108.330 108.800 -0.095 0.000 2.719 67 G HA2 0.429 4.390 3.960 0.002 0.000 0.211 67 G HA3 0.429 4.390 3.960 0.002 0.000 0.211 67 G C 0.512 175.372 174.900 -0.066 0.000 1.140 67 G CA 0.308 45.353 45.100 -0.091 0.000 0.790 67 G HN 1.617 nan 8.290 nan 0.000 0.529 68 V N 0.901 120.778 119.914 -0.061 0.000 3.814 68 V HA -0.206 3.915 4.120 0.002 0.000 0.480 68 V C 0.868 176.944 176.094 -0.029 0.000 0.682 68 V CA -0.227 62.093 62.300 0.033 0.000 1.959 68 V CB -2.111 29.782 31.823 0.117 0.000 2.372 68 V HN 0.930 nan 8.190 nan 0.000 0.501 69 V N 3.366 123.205 119.914 -0.124 0.000 2.678 69 V HA 0.172 4.293 4.120 0.002 0.000 0.304 69 V C 0.806 176.886 176.094 -0.024 0.000 1.086 69 V CA 0.654 62.793 62.300 -0.268 0.000 1.246 69 V CB 0.208 31.686 31.823 -0.576 0.000 0.861 69 V HN 1.174 nan 8.190 nan 0.000 0.491 70 N N 2.578 121.210 118.700 -0.114 0.000 2.815 70 N HA 0.253 4.994 4.740 0.002 0.000 0.315 70 N C 0.790 176.157 175.510 -0.238 0.000 1.320 70 N CA -0.323 52.631 53.050 -0.160 0.000 0.846 70 N CB 1.659 40.033 38.487 -0.189 0.000 1.344 70 N HN 0.692 nan 8.380 nan 0.000 0.593 71 E N -0.335 119.467 120.200 -0.663 0.000 2.085 71 E HA -0.279 4.072 4.350 0.002 0.000 0.194 71 E C 0.602 177.205 176.600 0.005 0.000 0.994 71 E CA 1.722 57.963 56.400 -0.265 0.000 0.801 71 E CB -0.130 29.344 29.700 -0.376 0.000 0.743 71 E HN 0.630 nan 8.360 nan 0.000 0.453 72 D N -0.657 119.695 120.400 -0.081 0.000 2.123 72 D HA -0.137 4.505 4.640 0.002 0.000 0.196 72 D C 1.772 178.063 176.300 -0.014 0.000 0.992 72 D CA 1.968 55.949 54.000 -0.033 0.000 0.833 72 D CB -0.233 40.529 40.800 -0.064 0.000 0.954 72 D HN 0.156 nan 8.370 nan 0.000 0.455 73 T N -0.615 113.883 114.554 -0.093 0.000 2.720 73 T HA -0.153 4.198 4.350 0.002 0.000 0.268 73 T C 1.888 176.527 174.700 -0.102 0.000 1.037 73 T CA 1.090 63.086 62.100 -0.174 0.000 1.144 73 T CB -0.683 67.980 68.868 -0.342 0.000 0.864 73 T HN 0.184 nan 8.240 nan 0.000 0.444 74 F N 1.534 121.532 119.950 0.080 0.000 2.095 74 F HA -0.074 4.454 4.527 0.001 0.000 0.298 74 F C 2.579 178.574 175.800 0.325 0.000 1.104 74 F CA 1.230 59.380 58.000 0.249 0.000 1.232 74 F CB -0.245 38.934 39.000 0.299 0.000 0.987 74 F HN 0.034 nan 8.300 nan 0.000 0.475 75 K N 0.476 121.112 120.400 0.393 0.000 2.063 75 K HA -0.257 4.064 4.320 0.002 0.000 0.208 75 K C 1.953 178.702 176.600 0.249 0.000 1.048 75 K CA 1.833 58.306 56.287 0.308 0.000 0.928 75 K CB -0.217 32.389 32.500 0.177 0.000 0.713 75 K HN 0.367 nan 8.250 nan 0.000 0.442 76 Q N 0.121 120.004 119.800 0.139 0.000 2.167 76 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 76 Q C 2.126 178.153 176.000 0.045 0.000 0.970 76 Q CA 1.308 57.147 55.803 0.060 0.000 0.855 76 Q CB -0.016 28.711 28.738 -0.018 0.000 0.911 76 Q HN 0.392 nan 8.270 nan 0.000 0.438 77 I N -0.748 119.854 120.570 0.054 0.000 2.163 77 I HA -0.259 3.912 4.170 0.002 0.000 0.240 77 I C 1.525 177.694 176.117 0.087 0.000 1.081 77 I CA 1.290 62.567 61.300 -0.038 0.000 1.353 77 I CB -0.204 37.714 38.000 -0.138 0.000 1.054 77 I HN 0.164 nan 8.210 nan 0.000 0.407 78 Y N 0.533 121.108 120.300 0.457 0.000 2.516 78 Y HA 0.029 4.579 4.550 0.002 0.000 0.291 78 Y C 2.520 178.729 175.900 0.515 0.000 1.131 78 Y CA 0.622 59.093 58.100 0.618 0.000 1.281 78 Y CB -0.467 38.366 38.460 0.621 0.000 1.013 78 Y HN 0.095 nan 8.280 nan 0.000 0.554 79 A N 0.032 123.106 122.820 0.423 0.000 1.969 79 A HA -0.227 4.095 4.320 0.002 0.000 0.218 79 A C 2.043 179.732 177.584 0.174 0.000 1.169 79 A CA 1.523 53.728 52.037 0.280 0.000 0.635 79 A CB -0.449 18.656 19.000 0.174 0.000 0.810 79 A HN 0.491 nan 8.150 nan 0.000 0.445 80 Q N -1.671 118.168 119.800 0.065 0.000 2.123 80 Q HA -0.053 4.288 4.340 0.002 0.000 0.199 80 Q C 1.647 177.530 176.000 -0.196 0.000 0.966 80 Q CA 1.329 57.060 55.803 -0.120 0.000 0.845 80 Q CB -0.199 28.372 28.738 -0.278 0.000 0.907 80 Q HN 0.773 nan 8.270 nan 0.000 0.439 81 F N -0.839 119.065 119.950 -0.077 0.000 2.206 81 F HA -0.053 4.475 4.527 0.002 0.000 0.298 81 F C 0.383 175.884 175.800 -0.499 0.000 1.090 81 F CA 0.563 58.360 58.000 -0.339 0.000 1.323 81 F CB 0.386 39.106 39.000 -0.467 0.000 1.028 81 F HN -0.083 nan 8.300 nan 0.000 0.492 82 F N 0.771 120.892 119.950 0.284 0.000 2.443 82 F HA 0.389 4.917 4.527 0.002 0.000 0.369 82 F C -2.524 173.362 175.800 0.145 0.000 1.090 82 F CA -2.900 55.215 58.000 0.192 0.000 1.129 82 F CB 0.153 39.264 39.000 0.184 0.000 1.367 82 F HN -0.324 nan 8.300 nan 0.000 0.465 83 P HA 0.131 nan 4.420 nan 0.000 0.274 83 P C -0.507 176.949 177.300 0.260 0.000 1.237 83 P CA -0.102 63.117 63.100 0.198 0.000 0.793 83 P CB 0.323 32.112 31.700 0.147 0.000 0.977 84 H N -0.939 118.186 119.070 0.091 0.000 2.604 84 H HA -0.057 4.500 4.556 0.002 0.000 0.321 84 H C 0.285 175.665 175.328 0.087 0.000 1.132 84 H CA 1.718 57.811 56.048 0.076 0.000 1.129 84 H CB -1.633 28.164 29.762 0.058 0.000 1.526 84 H HN 0.696 nan 8.280 nan 0.000 0.415 85 G N 0.693 109.572 108.800 0.131 0.000 2.659 85 G HA2 0.339 4.301 3.960 0.002 0.000 0.291 85 G HA3 0.339 4.301 3.960 0.002 0.000 0.291 85 G C -1.620 173.343 174.900 0.105 0.000 1.379 85 G CA -0.663 44.506 45.100 0.116 0.000 1.254 85 G HN 0.195 nan 8.290 nan 0.000 0.590 86 D N 1.878 122.324 120.400 0.076 0.000 2.339 86 D HA 0.444 5.085 4.640 0.002 0.000 0.256 86 D C 0.976 177.341 176.300 0.108 0.000 1.214 86 D CA 0.154 54.201 54.000 0.079 0.000 0.877 86 D CB 1.681 42.512 40.800 0.053 0.000 1.111 86 D HN 0.443 nan 8.370 nan 0.000 0.478 87 A N 3.019 125.929 122.820 0.151 0.000 2.465 87 A HA 0.112 4.433 4.320 0.002 0.000 0.255 87 A C 1.963 179.666 177.584 0.198 0.000 1.274 87 A CA -0.178 51.985 52.037 0.209 0.000 0.920 87 A CB 0.172 19.366 19.000 0.324 0.000 1.033 87 A HN 0.485 nan 8.150 nan 0.000 0.516 88 S N 0.612 116.386 115.700 0.124 0.000 2.353 88 S HA -0.198 4.273 4.470 0.002 0.000 0.222 88 S C 2.355 176.981 174.600 0.044 0.000 1.035 88 S CA 2.303 60.548 58.200 0.075 0.000 1.025 88 S CB -0.533 62.684 63.200 0.028 0.000 0.902 88 S HN 0.891 nan 8.310 nan 0.000 0.440 89 T N -0.389 114.190 114.554 0.042 0.000 2.777 89 T HA -0.141 4.211 4.350 0.002 0.000 0.266 89 T C 1.731 176.405 174.700 -0.043 0.000 1.040 89 T CA 1.322 63.397 62.100 -0.042 0.000 1.141 89 T CB -0.791 68.106 68.868 0.049 0.000 0.868 89 T HN 0.416 nan 8.240 nan 0.000 0.444 90 Y N 2.761 123.093 120.300 0.052 0.000 2.181 90 Y HA 0.130 4.682 4.550 0.002 0.000 0.288 90 Y C 2.770 178.697 175.900 0.045 0.000 1.146 90 Y CA 0.814 58.985 58.100 0.117 0.000 1.164 90 Y CB -1.037 37.448 38.460 0.042 0.000 0.982 90 Y HN 0.293 nan 8.280 nan 0.000 0.515 91 A N -0.174 122.588 122.820 -0.096 0.000 1.986 91 A HA -0.296 4.025 4.320 0.002 0.000 0.220 91 A C 2.341 179.862 177.584 -0.105 0.000 1.171 91 A CA 2.028 54.004 52.037 -0.103 0.000 0.640 91 A CB -1.384 17.720 19.000 0.173 0.000 0.811 91 A HN 0.798 nan 8.150 nan 0.000 0.451 92 H N -2.105 116.841 119.070 -0.207 0.000 2.363 92 H HA -0.151 4.406 4.556 0.002 0.000 0.301 92 H C 1.825 177.035 175.328 -0.197 0.000 1.074 92 H CA 2.009 57.931 56.048 -0.212 0.000 1.354 92 H CB -0.048 29.505 29.762 -0.349 0.000 1.397 92 H HN 0.564 nan 8.280 nan 0.000 0.516 93 Y N 0.347 120.535 120.300 -0.188 0.000 2.242 93 Y HA -0.155 4.396 4.550 0.002 0.000 0.291 93 Y C 2.780 178.468 175.900 -0.353 0.000 1.137 93 Y CA 0.359 58.297 58.100 -0.269 0.000 1.181 93 Y CB -0.379 38.001 38.460 -0.134 0.000 0.989 93 Y HN 0.222 nan 8.280 nan 0.000 0.527 94 L N -0.907 120.110 121.223 -0.344 0.000 2.156 94 L HA -0.206 4.135 4.340 0.002 0.000 0.208 94 L C 2.044 178.776 176.870 -0.231 0.000 1.095 94 L CA 1.769 56.360 54.840 -0.415 0.000 0.770 94 L CB -0.908 40.706 42.059 -0.742 0.000 0.914 94 L HN 0.296 nan 8.230 nan 0.000 0.439 95 F N 0.680 120.422 119.950 -0.346 0.000 2.234 95 F HA -0.153 4.375 4.527 0.002 0.000 0.296 95 F C 2.389 178.172 175.800 -0.028 0.000 1.089 95 F CA 1.347 59.277 58.000 -0.116 0.000 1.343 95 F CB -0.158 38.819 39.000 -0.038 0.000 1.040 95 F HN 0.199 nan 8.300 nan 0.000 0.498 96 N N 0.618 119.216 118.700 -0.171 0.000 2.381 96 N HA -0.156 4.585 4.740 0.002 0.000 0.182 96 N C 1.845 177.174 175.510 -0.302 0.000 1.025 96 N CA 0.846 53.745 53.050 -0.251 0.000 0.888 96 N CB -0.044 38.290 38.487 -0.254 0.000 0.965 96 N HN 0.389 nan 8.380 nan 0.000 0.438 97 A N -0.016 122.577 122.820 -0.379 0.000 2.067 97 A HA 0.048 4.369 4.320 0.002 0.000 0.219 97 A C 0.964 178.177 177.584 -0.618 0.000 1.158 97 A CA 0.609 52.279 52.037 -0.612 0.000 0.661 97 A CB -0.245 18.219 19.000 -0.893 0.000 0.801 97 A HN 0.227 nan 8.150 nan 0.000 0.452 98 F N -1.342 118.435 119.950 -0.288 0.000 2.317 98 F HA 0.409 4.937 4.527 0.001 0.000 0.266 98 F C 0.822 176.481 175.800 -0.235 0.000 0.913 98 F CA 0.137 58.023 58.000 -0.190 0.000 1.117 98 F CB -0.000 38.934 39.000 -0.109 0.000 1.980 98 F HN 0.129 nan 8.300 nan 0.000 0.600 99 D N -0.183 120.266 120.400 0.082 0.000 3.437 99 D HA -0.149 4.492 4.640 0.002 0.000 0.243 99 D C 0.155 176.446 176.300 -0.015 0.000 1.104 99 D CA 0.772 54.757 54.000 -0.025 0.000 1.009 99 D CB -0.817 39.892 40.800 -0.152 0.000 0.937 99 D HN 0.506 nan 8.370 nan 0.000 0.417 100 T N -0.124 114.445 114.554 0.025 0.000 3.014 100 T HA 0.091 4.442 4.350 0.002 0.000 0.250 100 T C 1.570 176.282 174.700 0.021 0.000 1.060 100 T CA 1.016 63.123 62.100 0.011 0.000 1.040 100 T CB 0.274 69.154 68.868 0.020 0.000 0.971 100 T HN 0.401 nan 8.240 nan 0.000 0.497 101 T N 2.485 117.061 114.554 0.036 0.000 3.259 101 T HA 0.089 4.440 4.350 0.002 0.000 0.190 101 T C 1.735 176.457 174.700 0.036 0.000 0.797 101 T CA 0.522 62.646 62.100 0.040 0.000 2.302 101 T CB -0.158 68.743 68.868 0.055 0.000 1.952 101 T HN 0.494 nan 8.240 nan 0.000 0.414 102 Q N 0.020 119.847 119.800 0.046 0.000 2.419 102 Q HA 0.144 4.485 4.340 0.002 0.000 0.187 102 Q C 1.996 178.030 176.000 0.057 0.000 0.686 102 Q CA 0.494 56.324 55.803 0.045 0.000 0.897 102 Q CB -0.476 28.288 28.738 0.043 0.000 1.263 102 Q HN 0.493 nan 8.270 nan 0.000 0.457 103 T N -2.008 112.588 114.554 0.070 0.000 3.113 103 T HA 0.347 4.698 4.350 0.002 0.000 0.263 103 T C 1.561 176.330 174.700 0.115 0.000 1.143 103 T CA 0.920 63.071 62.100 0.086 0.000 1.090 103 T CB 0.194 69.116 68.868 0.090 0.000 0.922 103 T HN 0.743 nan 8.240 nan 0.000 0.521 104 G N 1.761 110.627 108.800 0.110 0.000 3.329 104 G HA2 -0.341 3.620 3.960 0.002 0.000 0.220 104 G HA3 -0.341 3.620 3.960 0.002 0.000 0.220 104 G C 0.545 175.577 174.900 0.219 0.000 1.358 104 G CA 0.275 45.464 45.100 0.148 0.000 0.856 104 G HN 1.452 nan 8.290 nan 0.000 0.551 105 S N 0.754 116.639 115.700 0.309 0.000 2.533 105 S HA 0.511 4.982 4.470 0.002 0.000 0.282 105 S C 0.361 175.105 174.600 0.239 0.000 1.304 105 S CA 0.190 58.623 58.200 0.389 0.000 1.063 105 S CB 1.970 65.328 63.200 0.263 0.000 0.881 105 S HN 1.782 nan 8.310 nan 0.000 0.493 106 V N 5.070 125.131 119.914 0.246 0.000 2.455 106 V HA 0.292 4.414 4.120 0.002 0.000 0.273 106 V C 0.479 176.675 176.094 0.170 0.000 1.045 106 V CA -0.640 61.736 62.300 0.126 0.000 0.976 106 V CB -0.066 31.712 31.823 -0.075 0.000 0.993 106 V HN 1.056 nan 8.190 nan 0.000 0.475 107 K N 5.164 125.659 120.400 0.159 0.000 2.117 107 K HA 0.207 4.528 4.320 0.002 0.000 0.240 107 K C 0.847 177.524 176.600 0.129 0.000 1.031 107 K CA -0.187 56.215 56.287 0.191 0.000 0.909 107 K CB 0.658 33.253 32.500 0.160 0.000 1.097 107 K HN 0.543 nan 8.250 nan 0.000 0.492 108 F N 1.117 120.992 119.950 -0.125 0.000 2.161 108 F HA -0.190 4.338 4.527 0.002 0.000 0.300 108 F C 1.721 177.472 175.800 -0.082 0.000 1.089 108 F CA 1.648 59.371 58.000 -0.463 0.000 1.282 108 F CB 0.065 38.796 39.000 -0.448 0.000 1.010 108 F HN 0.711 nan 8.300 nan 0.000 0.485 109 E N 0.696 120.848 120.200 -0.080 0.000 2.070 109 E HA -0.250 4.101 4.350 0.002 0.000 0.197 109 E C 1.664 178.205 176.600 -0.097 0.000 1.004 109 E CA 2.082 58.413 56.400 -0.115 0.000 0.805 109 E CB -0.506 29.205 29.700 0.019 0.000 0.744 109 E HN 0.492 nan 8.360 nan 0.000 0.451 110 D N -1.015 119.393 120.400 0.014 0.000 2.277 110 D HA -0.058 4.583 4.640 0.002 0.000 0.208 110 D C 1.384 177.793 176.300 0.183 0.000 0.962 110 D CA 0.330 54.403 54.000 0.121 0.000 0.865 110 D CB -0.124 40.793 40.800 0.195 0.000 0.939 110 D HN 0.143 nan 8.370 nan 0.000 0.510 111 F N 0.493 120.380 119.950 -0.104 0.000 2.146 111 F HA -0.106 4.422 4.527 0.001 0.000 0.298 111 F C 1.976 177.715 175.800 -0.102 0.000 1.096 111 F CA 0.858 58.806 58.000 -0.087 0.000 1.275 111 F CB -0.295 38.560 39.000 -0.242 0.000 1.008 111 F HN -0.127 nan 8.300 nan 0.000 0.480 112 V N 0.281 119.906 119.914 -0.482 0.000 2.649 112 V HA -0.166 3.955 4.120 0.002 0.000 0.248 112 V C 2.376 178.366 176.094 -0.174 0.000 1.054 112 V CA 2.214 64.211 62.300 -0.506 0.000 1.073 112 V CB -0.557 30.845 31.823 -0.701 0.000 0.699 112 V HN 0.665 nan 8.190 nan 0.000 0.463 113 T N -1.373 113.108 114.554 -0.121 0.000 2.821 113 T HA -0.057 4.294 4.350 0.002 0.000 0.267 113 T C 1.963 176.635 174.700 -0.047 0.000 1.046 113 T CA 1.304 63.379 62.100 -0.042 0.000 1.139 113 T CB -0.601 68.264 68.868 -0.004 0.000 0.871 113 T HN 0.506 nan 8.240 nan 0.000 0.454 114 A N 1.363 124.171 122.820 -0.020 0.000 1.902 114 A HA 0.130 4.451 4.320 0.002 0.000 0.217 114 A C 2.280 179.635 177.584 -0.381 0.000 1.181 114 A CA 1.303 53.278 52.037 -0.103 0.000 0.623 114 A CB -0.857 18.256 19.000 0.189 0.000 0.818 114 A HN 0.423 nan 8.150 nan 0.000 0.443 115 L N -0.540 120.499 121.223 -0.306 0.000 2.217 115 L HA -0.010 4.332 4.340 0.002 0.000 0.211 115 L C 2.607 179.469 176.870 -0.013 0.000 1.107 115 L CA 2.049 56.747 54.840 -0.236 0.000 0.783 115 L CB -0.553 41.303 42.059 -0.339 0.000 0.919 115 L HN 0.363 nan 8.230 nan 0.000 0.442 116 S N -0.866 114.826 115.700 -0.013 0.000 2.368 116 S HA -0.143 4.328 4.470 0.002 0.000 0.224 116 S C 2.025 176.451 174.600 -0.289 0.000 1.029 116 S CA 1.367 59.363 58.200 -0.339 0.000 0.988 116 S CB -0.257 62.764 63.200 -0.299 0.000 0.838 116 S HN 0.351 nan 8.310 nan 0.000 0.462 117 I N 1.512 121.960 120.570 -0.203 0.000 2.226 117 I HA -0.084 4.087 4.170 0.002 0.000 0.245 117 I C 2.107 178.109 176.117 -0.190 0.000 1.100 117 I CA 1.177 62.380 61.300 -0.162 0.000 1.374 117 I CB -0.332 37.614 38.000 -0.090 0.000 1.057 117 I HN 0.309 nan 8.210 nan 0.000 0.413 118 L N -0.981 120.069 121.223 -0.288 0.000 2.217 118 L HA -0.131 4.211 4.340 0.002 0.000 0.211 118 L C 2.068 178.843 176.870 -0.160 0.000 1.107 118 L CA 0.994 55.673 54.840 -0.269 0.000 0.783 118 L CB -0.211 41.595 42.059 -0.423 0.000 0.919 118 L HN 0.248 nan 8.230 nan 0.000 0.442 119 L N -1.569 119.568 121.223 -0.144 0.000 2.425 119 L HA 0.101 4.442 4.340 0.002 0.000 0.215 119 L C 2.118 178.904 176.870 -0.139 0.000 1.065 119 L CA 0.122 54.892 54.840 -0.116 0.000 0.842 119 L CB 0.059 42.103 42.059 -0.024 0.000 1.033 119 L HN 0.156 nan 8.230 nan 0.000 0.474 120 R N -0.308 120.082 120.500 -0.184 0.000 2.507 120 R HA 0.282 4.623 4.340 0.002 0.000 0.230 120 R C 0.880 177.122 176.300 -0.098 0.000 0.897 120 R CA 0.426 56.443 56.100 -0.139 0.000 1.006 120 R CB -0.245 29.898 30.300 -0.262 0.000 1.341 120 R HN 0.122 nan 8.270 nan 0.000 0.604 121 G N 2.072 110.800 108.800 -0.120 0.000 2.664 121 G HA2 0.141 4.102 3.960 0.002 0.000 0.242 121 G HA3 0.141 4.102 3.960 0.002 0.000 0.242 121 G C 0.345 175.226 174.900 -0.032 0.000 1.225 121 G CA 0.067 45.122 45.100 -0.074 0.000 0.849 121 G HN 0.218 nan 8.290 nan 0.000 0.581 122 T N -1.970 112.578 114.554 -0.010 0.000 2.734 122 T HA 0.011 4.362 4.350 0.002 0.000 0.314 122 T C 1.517 176.214 174.700 -0.004 0.000 1.057 122 T CA 0.008 62.111 62.100 0.005 0.000 1.047 122 T CB 1.226 70.115 68.868 0.035 0.000 0.991 122 T HN 0.559 nan 8.240 nan 0.000 0.540 123 V N 0.938 120.825 119.914 -0.045 0.000 2.515 123 V HA -0.112 4.009 4.120 0.002 0.000 0.250 123 V C 2.006 178.011 176.094 -0.148 0.000 1.058 123 V CA 1.691 63.919 62.300 -0.119 0.000 1.064 123 V CB -1.135 30.567 31.823 -0.201 0.000 0.675 123 V HN 1.003 nan 8.190 nan 0.000 0.461 124 H N -0.643 118.441 119.070 0.023 0.000 2.547 124 H HA 0.151 4.708 4.556 0.002 0.000 0.274 124 H C 1.815 177.166 175.328 0.040 0.000 1.024 124 H CA 0.667 56.731 56.048 0.027 0.000 1.155 124 H CB 0.351 30.116 29.762 0.005 0.000 1.344 124 H HN 0.558 nan 8.280 nan 0.000 0.598 125 E N -0.353 119.918 120.200 0.118 0.000 2.354 125 E HA 0.034 4.385 4.350 0.002 0.000 0.203 125 E C 1.483 178.162 176.600 0.131 0.000 0.841 125 E CA -0.040 56.427 56.400 0.111 0.000 1.046 125 E CB 0.482 30.222 29.700 0.067 0.000 1.040 125 E HN 0.240 nan 8.360 nan 0.000 0.504 126 K N 1.015 121.465 120.400 0.083 0.000 2.026 126 K HA -0.060 4.261 4.320 0.002 0.000 0.208 126 K C 2.163 178.865 176.600 0.171 0.000 1.048 126 K CA 1.021 57.359 56.287 0.085 0.000 0.929 126 K CB -0.039 32.478 32.500 0.028 0.000 0.713 126 K HN 0.054 nan 8.250 nan 0.000 0.439 127 L N 0.510 121.838 121.223 0.175 0.000 2.093 127 L HA -0.127 4.214 4.340 0.002 0.000 0.208 127 L C 2.715 179.766 176.870 0.303 0.000 1.085 127 L CA 0.955 55.977 54.840 0.303 0.000 0.755 127 L CB -0.321 41.905 42.059 0.278 0.000 0.904 127 L HN 0.183 nan 8.230 nan 0.000 0.435 128 R N -0.596 120.038 120.500 0.224 0.000 2.096 128 R HA -0.240 4.101 4.340 0.002 0.000 0.235 128 R C 2.221 178.622 176.300 0.168 0.000 1.127 128 R CA 1.875 58.083 56.100 0.180 0.000 0.968 128 R CB -0.343 30.036 30.300 0.132 0.000 0.861 128 R HN 0.372 nan 8.270 nan 0.000 0.440 129 W N 0.667 121.964 121.300 -0.005 0.000 2.379 129 W HA -0.121 4.540 4.660 0.001 0.000 0.307 129 W C 2.121 178.542 176.519 -0.165 0.000 1.200 129 W CA 1.928 59.218 57.345 -0.092 0.000 1.297 129 W CB -0.336 29.063 29.460 -0.103 0.000 1.140 129 W HN -0.006 nan 8.180 nan 0.000 0.507 130 T N 0.610 115.292 114.554 0.215 0.000 2.720 130 T HA -0.301 4.051 4.350 0.002 0.000 0.268 130 T C 1.446 175.864 174.700 -0.469 0.000 1.037 130 T CA 1.727 63.764 62.100 -0.105 0.000 1.144 130 T CB -0.800 68.080 68.868 0.019 0.000 0.864 130 T HN 0.231 nan 8.240 nan 0.000 0.444 131 F N 2.611 122.308 119.950 -0.421 0.000 2.134 131 F HA -0.100 4.428 4.527 0.002 0.000 0.299 131 F C 2.133 177.705 175.800 -0.381 0.000 1.097 131 F CA 1.376 59.081 58.000 -0.491 0.000 1.264 131 F CB -0.513 38.264 39.000 -0.371 0.000 1.001 131 F HN 0.070 nan 8.300 nan 0.000 0.479 132 N N 0.368 118.837 118.700 -0.384 0.000 2.223 132 N HA -0.199 4.543 4.740 0.002 0.000 0.185 132 N C 1.730 176.849 175.510 -0.651 0.000 1.016 132 N CA 1.370 54.096 53.050 -0.540 0.000 0.863 132 N CB -0.376 37.795 38.487 -0.526 0.000 0.983 132 N HN 0.385 nan 8.380 nan 0.000 0.429 133 L N -0.569 120.232 121.223 -0.703 0.000 2.109 133 L HA -0.016 4.326 4.340 0.002 0.000 0.207 133 L C 1.308 177.927 176.870 -0.419 0.000 1.086 133 L CA 1.514 55.987 54.840 -0.611 0.000 0.760 133 L CB -0.881 40.843 42.059 -0.557 0.000 0.910 133 L HN 0.203 nan 8.230 nan 0.000 0.437 134 Y N -0.919 119.116 120.300 -0.441 0.000 2.314 134 Y HA -0.035 4.516 4.550 0.002 0.000 0.293 134 Y C 0.983 176.602 175.900 -0.468 0.000 1.129 134 Y CA 0.186 58.022 58.100 -0.440 0.000 1.201 134 Y CB -0.774 37.410 38.460 -0.460 0.000 0.999 134 Y HN 0.218 nan 8.280 nan 0.000 0.541 135 D N 0.588 120.716 120.400 -0.453 0.000 2.470 135 D HA 0.104 4.745 4.640 0.002 0.000 0.226 135 D C 1.049 177.171 176.300 -0.297 0.000 1.196 135 D CA 0.182 53.926 54.000 -0.426 0.000 0.979 135 D CB -0.291 40.120 40.800 -0.648 0.000 1.059 135 D HN 0.178 nan 8.370 nan 0.000 0.515 136 I N 2.364 122.808 120.570 -0.210 0.000 2.163 136 I HA -0.261 3.910 4.170 0.002 0.000 0.240 136 I C 1.832 177.895 176.117 -0.089 0.000 1.081 136 I CA 0.927 62.143 61.300 -0.139 0.000 1.353 136 I CB -0.310 37.624 38.000 -0.111 0.000 1.054 136 I HN 0.367 nan 8.210 nan 0.000 0.407 137 N N 0.875 119.535 118.700 -0.067 0.000 2.571 137 N HA -0.157 4.584 4.740 0.002 0.000 0.189 137 N C -0.007 175.463 175.510 -0.066 0.000 1.154 137 N CA 0.376 53.403 53.050 -0.039 0.000 0.907 137 N CB -0.265 38.216 38.487 -0.009 0.000 0.977 137 N HN 0.066 nan 8.380 nan 0.000 0.449 138 K N -0.233 120.094 120.400 -0.121 0.000 3.393 138 K HA -0.185 4.136 4.320 0.002 0.000 0.272 138 K C -0.936 175.601 176.600 -0.104 0.000 1.004 138 K CA 0.819 57.020 56.287 -0.143 0.000 0.764 138 K CB -1.941 30.480 32.500 -0.132 0.000 1.373 138 K HN 0.507 nan 8.250 nan 0.000 0.458 139 D N -0.217 120.124 120.400 -0.099 0.000 2.945 139 D HA 0.328 4.969 4.640 0.002 0.000 0.369 139 D C 1.133 177.338 176.300 -0.158 0.000 1.294 139 D CA 0.768 54.730 54.000 -0.063 0.000 0.778 139 D CB 0.112 40.929 40.800 0.028 0.000 1.188 139 D HN 0.424 nan 8.370 nan 0.000 0.479 140 G N 0.492 109.142 108.800 -0.249 0.000 2.322 140 G HA2 -0.335 3.626 3.960 0.002 0.000 0.264 140 G HA3 -0.335 3.626 3.960 0.002 0.000 0.264 140 G C 0.088 174.698 174.900 -0.484 0.000 0.992 140 G CA 1.075 45.911 45.100 -0.439 0.000 0.624 140 G HN 0.444 nan 8.290 nan 0.000 0.543 141 Y N -0.484 119.880 120.300 0.105 0.000 2.512 141 Y HA 0.706 5.257 4.550 0.002 0.000 0.348 141 Y C 0.355 176.267 175.900 0.021 0.000 0.990 141 Y CA -1.419 56.761 58.100 0.132 0.000 1.033 141 Y CB 1.511 40.040 38.460 0.115 0.000 1.259 141 Y HN 0.086 nan 8.280 nan 0.000 0.461 142 I N 3.038 123.757 120.570 0.248 0.000 2.362 142 I HA 0.361 4.532 4.170 0.002 0.000 0.289 142 I C -0.877 175.442 176.117 0.337 0.000 0.994 142 I CA -0.675 60.711 61.300 0.144 0.000 1.158 142 I CB 1.212 39.238 38.000 0.043 0.000 1.315 142 I HN 0.686 nan 8.210 nan 0.000 0.451 143 N N 5.053 123.908 118.700 0.257 0.000 2.518 143 N HA 0.396 5.137 4.740 0.002 0.000 0.284 143 N C 0.519 176.126 175.510 0.162 0.000 1.230 143 N CA -0.956 52.236 53.050 0.237 0.000 0.941 143 N CB 1.001 39.527 38.487 0.064 0.000 1.219 143 N HN 0.213 nan 8.380 nan 0.000 0.560 144 K N 0.206 120.467 120.400 -0.233 0.000 2.044 144 K HA -0.226 4.095 4.320 0.002 0.000 0.210 144 K C 1.283 177.816 176.600 -0.110 0.000 1.049 144 K CA 1.625 57.698 56.287 -0.357 0.000 0.927 144 K CB -0.276 31.943 32.500 -0.469 0.000 0.713 144 K HN 0.786 nan 8.250 nan 0.000 0.443 145 E N 0.648 120.792 120.200 -0.092 0.000 2.158 145 E HA -0.159 4.192 4.350 0.002 0.000 0.191 145 E C 1.924 178.486 176.600 -0.064 0.000 0.982 145 E CA 0.603 56.963 56.400 -0.067 0.000 0.823 145 E CB 0.186 29.854 29.700 -0.054 0.000 0.766 145 E HN 0.300 nan 8.360 nan 0.000 0.468 146 E N 0.033 120.202 120.200 -0.052 0.000 2.051 146 E HA -0.221 4.130 4.350 0.002 0.000 0.192 146 E C 1.973 178.479 176.600 -0.157 0.000 0.991 146 E CA 1.256 57.602 56.400 -0.090 0.000 0.799 146 E CB -0.001 29.666 29.700 -0.055 0.000 0.748 146 E HN 0.139 nan 8.360 nan 0.000 0.449 147 M N 0.005 119.536 119.600 -0.116 0.000 2.175 147 M HA -0.076 4.406 4.480 0.002 0.000 0.264 147 M C 2.035 178.202 176.300 -0.221 0.000 1.063 147 M CA 1.363 56.519 55.300 -0.240 0.000 1.119 147 M CB -0.194 32.306 32.600 -0.167 0.000 1.377 147 M HN 0.201 nan 8.290 nan 0.000 0.415 148 M N 0.303 119.823 119.600 -0.134 0.000 2.213 148 M HA -0.178 4.303 4.480 0.002 0.000 0.263 148 M C 1.175 177.400 176.300 -0.125 0.000 1.062 148 M CA 1.765 56.991 55.300 -0.123 0.000 1.105 148 M CB -0.579 31.969 32.600 -0.087 0.000 1.385 148 M HN 0.246 nan 8.290 nan 0.000 0.417 149 D N -0.254 120.062 120.400 -0.140 0.000 2.144 149 D HA -0.109 4.532 4.640 0.002 0.000 0.200 149 D C 2.055 178.256 176.300 -0.165 0.000 0.978 149 D CA 1.516 55.440 54.000 -0.127 0.000 0.833 149 D CB -0.262 40.413 40.800 -0.209 0.000 0.961 149 D HN 0.430 nan 8.370 nan 0.000 0.470 150 I N 0.262 120.675 120.570 -0.262 0.000 2.333 150 I HA -0.170 4.001 4.170 0.002 0.000 0.246 150 I C 2.397 178.471 176.117 -0.072 0.000 1.106 150 I CA 0.333 61.532 61.300 -0.168 0.000 1.411 150 I CB 0.088 37.995 38.000 -0.153 0.000 1.082 150 I HN -0.162 nan 8.210 nan 0.000 0.420 151 V N 1.059 120.886 119.914 -0.145 0.000 2.332 151 V HA -0.316 3.805 4.120 0.002 0.000 0.248 151 V C 2.506 178.521 176.094 -0.132 0.000 1.055 151 V CA 1.941 64.147 62.300 -0.156 0.000 1.038 151 V CB -0.601 31.075 31.823 -0.245 0.000 0.651 151 V HN 0.349 nan 8.190 nan 0.000 0.450 152 K N 0.847 121.184 120.400 -0.105 0.000 2.148 152 K HA -0.042 4.279 4.320 0.002 0.000 0.204 152 K C 2.015 178.667 176.600 0.086 0.000 1.050 152 K CA 1.557 57.830 56.287 -0.023 0.000 0.942 152 K CB -0.598 31.897 32.500 -0.007 0.000 0.724 152 K HN 0.402 nan 8.250 nan 0.000 0.446 153 A N 0.305 123.201 122.820 0.126 0.000 1.969 153 A HA -0.046 4.275 4.320 0.002 0.000 0.218 153 A C 2.162 179.794 177.584 0.081 0.000 1.169 153 A CA 1.397 53.565 52.037 0.218 0.000 0.635 153 A CB -0.465 18.807 19.000 0.454 0.000 0.810 153 A HN 0.329 nan 8.150 nan 0.000 0.445 154 I N -2.481 118.081 120.570 -0.014 0.000 2.339 154 I HA -0.143 4.028 4.170 0.002 0.000 0.245 154 I C 2.219 178.293 176.117 -0.073 0.000 1.096 154 I CA 0.849 62.040 61.300 -0.182 0.000 1.408 154 I CB -0.366 37.513 38.000 -0.202 0.000 1.092 154 I HN 0.307 nan 8.210 nan 0.000 0.423 155 Y N 1.600 121.820 120.300 -0.134 0.000 2.193 155 Y HA -0.310 4.241 4.550 0.002 0.000 0.285 155 Y C 2.253 178.114 175.900 -0.065 0.000 1.166 155 Y CA 1.495 59.541 58.100 -0.089 0.000 1.181 155 Y CB -0.582 37.850 38.460 -0.045 0.000 0.976 155 Y HN 0.252 nan 8.280 nan 0.000 0.520 156 D N -0.831 119.635 120.400 0.110 0.000 2.194 156 D HA -0.108 4.533 4.640 0.002 0.000 0.204 156 D C 2.241 178.558 176.300 0.028 0.000 0.964 156 D CA 1.276 55.320 54.000 0.073 0.000 0.846 156 D CB -0.476 40.378 40.800 0.090 0.000 0.962 156 D HN 0.522 nan 8.370 nan 0.000 0.490 157 M N -1.462 118.113 119.600 -0.042 0.000 2.476 157 M HA 0.066 4.547 4.480 0.002 0.000 0.262 157 M C 0.748 176.984 176.300 -0.106 0.000 1.079 157 M CA 0.729 55.987 55.300 -0.070 0.000 1.104 157 M CB 0.041 32.540 32.600 -0.167 0.000 1.409 157 M HN -0.205 nan 8.290 nan 0.000 0.467 170 T N 2.849 117.544 114.554 0.236 0.000 2.853 170 T HA 0.369 4.720 4.350 0.002 0.000 0.298 170 T C -2.494 172.309 174.700 0.171 0.000 0.978 170 T CA -0.592 61.623 62.100 0.192 0.000 1.152 170 T CB 1.325 70.324 68.868 0.218 0.000 0.914 170 T HN 0.001 nan 8.240 nan 0.000 0.539 171 P HA 0.113 nan 4.420 nan 0.000 0.264 171 P C 0.871 178.144 177.300 -0.044 0.000 1.537 171 P CA -0.265 62.870 63.100 0.060 0.000 1.189 171 P CB -0.095 31.632 31.700 0.045 0.000 1.687 172 R N 1.790 122.163 120.500 -0.212 0.000 4.052 172 R HA -0.305 4.037 4.340 0.002 0.000 0.436 172 R C -0.025 176.159 176.300 -0.193 0.000 0.976 172 R CA 1.555 57.419 56.100 -0.394 0.000 1.625 172 R CB -1.923 28.198 30.300 -0.298 0.000 2.267 172 R HN 0.314 nan 8.270 nan 0.000 0.525 173 Q N 0.843 120.596 119.800 -0.078 0.000 2.247 173 Q HA 0.039 4.380 4.340 0.002 0.000 0.234 173 Q C 0.431 176.434 176.000 0.004 0.000 0.899 173 Q CA 0.597 56.379 55.803 -0.035 0.000 0.951 173 Q CB -0.063 28.658 28.738 -0.029 0.000 1.057 173 Q HN 0.579 nan 8.270 nan 0.000 0.444 174 H N -0.747 118.289 119.070 -0.056 0.000 2.556 174 H HA 0.013 4.571 4.556 0.002 0.000 0.268 174 H C 1.604 176.968 175.328 0.060 0.000 0.996 174 H CA 0.294 56.348 56.048 0.011 0.000 1.157 174 H CB 0.549 30.319 29.762 0.013 0.000 1.355 174 H HN 0.020 nan 8.280 nan 0.000 0.597 175 V N 0.047 120.033 119.914 0.119 0.000 2.515 175 V HA -0.221 3.900 4.120 0.002 0.000 0.250 175 V C 1.587 177.852 176.094 0.284 0.000 1.058 175 V CA 1.922 64.332 62.300 0.183 0.000 1.064 175 V CB -0.249 31.631 31.823 0.095 0.000 0.675 175 V HN 0.493 nan 8.190 nan 0.000 0.461 176 D N 0.232 120.707 120.400 0.126 0.000 2.144 176 D HA -0.132 4.509 4.640 0.002 0.000 0.199 176 D C 2.036 178.395 176.300 0.099 0.000 0.984 176 D CA 1.141 55.197 54.000 0.093 0.000 0.834 176 D CB -0.247 40.559 40.800 0.010 0.000 0.955 176 D HN 0.342 nan 8.370 nan 0.000 0.465 177 V N 0.235 120.173 119.914 0.039 0.000 2.488 177 V HA -0.142 3.979 4.120 0.002 0.000 0.246 177 V C 1.914 178.073 176.094 0.108 0.000 1.046 177 V CA 0.899 63.200 62.300 0.002 0.000 1.053 177 V CB -0.548 31.163 31.823 -0.187 0.000 0.679 177 V HN 0.129 nan 8.190 nan 0.000 0.458 178 F N 0.581 120.566 119.950 0.059 0.000 2.075 178 F HA -0.178 4.350 4.527 0.002 0.000 0.297 178 F C 2.079 177.881 175.800 0.004 0.000 1.113 178 F CA 1.835 59.858 58.000 0.039 0.000 1.218 178 F CB -0.361 38.651 39.000 0.020 0.000 0.984 178 F HN 0.106 nan 8.300 nan 0.000 0.472 179 F N 0.591 120.650 119.950 0.181 0.000 2.234 179 F HA -0.171 4.358 4.527 0.002 0.000 0.299 179 F C 2.682 178.466 175.800 -0.027 0.000 1.087 179 F CA 1.731 59.777 58.000 0.077 0.000 1.340 179 F CB -0.722 38.358 39.000 0.133 0.000 1.031 179 F HN 0.076 nan 8.300 nan 0.000 0.500 180 Q N 0.404 120.292 119.800 0.146 0.000 2.224 180 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 180 Q C 0.501 176.492 176.000 -0.014 0.000 0.970 180 Q CA 1.194 57.033 55.803 0.059 0.000 0.865 180 Q CB 0.100 28.861 28.738 0.040 0.000 0.922 180 Q HN 0.282 nan 8.270 nan 0.000 0.445 181 K N -0.655 119.697 120.400 -0.081 0.000 3.202 181 K HA 0.208 4.529 4.320 0.002 0.000 0.206 181 K C -0.163 176.280 176.600 -0.262 0.000 1.142 181 K CA -0.120 56.087 56.287 -0.133 0.000 0.979 181 K CB 0.712 33.151 32.500 -0.102 0.000 0.863 181 K HN 0.072 nan 8.250 nan 0.000 0.479 182 M N -0.576 118.853 119.600 -0.286 0.000 1.848 182 M HA 0.106 4.587 4.480 0.002 0.000 0.328 182 M C -1.112 175.078 176.300 -0.184 0.000 0.897 182 M CA 0.190 55.268 55.300 -0.369 0.000 1.130 182 M CB 1.078 33.204 32.600 -0.791 0.000 2.171 182 M HN -0.041 nan 8.290 nan 0.000 0.762 183 D N 1.210 121.556 120.400 -0.090 0.000 2.280 183 D HA 0.205 4.846 4.640 0.002 0.000 0.243 183 D C 0.471 176.785 176.300 0.023 0.000 1.129 183 D CA 0.288 54.306 54.000 0.031 0.000 0.848 183 D CB 1.164 42.068 40.800 0.174 0.000 1.107 183 D HN 0.078 nan 8.370 nan 0.000 0.471 184 K N 3.033 123.448 120.400 0.024 0.000 2.098 184 K HA -0.024 4.297 4.320 0.002 0.000 0.203 184 K C 1.154 177.770 176.600 0.027 0.000 1.051 184 K CA 0.635 56.931 56.287 0.015 0.000 0.957 184 K CB 0.025 32.530 32.500 0.009 0.000 0.738 184 K HN 0.348 nan 8.250 nan 0.000 0.447 185 N N 1.085 119.810 118.700 0.043 0.000 2.216 185 N HA -0.085 4.656 4.740 0.002 0.000 0.183 185 N C -0.004 175.530 175.510 0.040 0.000 1.017 185 N CA 0.517 53.590 53.050 0.039 0.000 0.861 185 N CB -0.044 38.469 38.487 0.043 0.000 0.986 185 N HN 0.106 nan 8.380 nan 0.000 0.428 186 K N 0.512 120.950 120.400 0.063 0.000 3.162 186 K HA -0.144 4.177 4.320 0.002 0.000 0.268 186 K C -1.058 175.568 176.600 0.044 0.000 1.062 186 K CA 0.807 57.133 56.287 0.065 0.000 0.769 186 K CB -1.175 31.349 32.500 0.040 0.000 1.274 186 K HN 0.466 nan 8.250 nan 0.000 0.478 187 D N -0.857 119.574 120.400 0.052 0.000 2.431 187 D HA 0.148 4.789 4.640 0.002 0.000 0.213 187 D C 0.978 177.282 176.300 0.006 0.000 1.130 187 D CA 0.592 54.602 54.000 0.017 0.000 0.834 187 D CB 0.382 41.185 40.800 0.004 0.000 0.985 187 D HN 0.466 nan 8.370 nan 0.000 0.504 188 G N 0.756 109.577 108.800 0.036 0.000 2.136 188 G HA2 -0.235 3.726 3.960 0.002 0.000 0.242 188 G HA3 -0.235 3.726 3.960 0.002 0.000 0.242 188 G C -0.067 174.902 174.900 0.115 0.000 0.989 188 G CA 0.226 45.291 45.100 -0.059 0.000 0.682 188 G HN 0.430 nan 8.290 nan 0.000 0.522 189 I N 0.240 120.963 120.570 0.255 0.000 2.499 189 I HA 0.486 4.657 4.170 0.002 0.000 0.288 189 I C -0.163 176.163 176.117 0.349 0.000 1.048 189 I CA -1.156 60.322 61.300 0.296 0.000 1.062 189 I CB 2.411 40.459 38.000 0.080 0.000 1.238 189 I HN -0.107 nan 8.210 nan 0.000 0.426 190 V N 5.054 125.202 119.914 0.390 0.000 2.347 190 V HA 0.397 4.519 4.120 0.002 0.000 0.280 190 V C 0.537 176.872 176.094 0.401 0.000 1.021 190 V CA -0.484 61.990 62.300 0.291 0.000 0.847 190 V CB 1.558 33.472 31.823 0.152 0.000 0.990 190 V HN 0.880 nan 8.190 nan 0.000 0.444 191 T N 2.334 117.090 114.554 0.337 0.000 2.810 191 T HA 0.387 4.739 4.350 0.002 0.000 0.277 191 T C 1.049 175.758 174.700 0.015 0.000 0.973 191 T CA -0.319 61.963 62.100 0.302 0.000 0.949 191 T CB 1.074 70.084 68.868 0.237 0.000 1.075 191 T HN 0.311 nan 8.240 nan 0.000 0.537 192 L N 0.647 121.595 121.223 -0.457 0.000 1.976 192 L HA 0.024 4.365 4.340 0.002 0.000 0.209 192 L C 2.105 178.791 176.870 -0.307 0.000 1.071 192 L CA 2.052 56.310 54.840 -0.970 0.000 0.746 192 L CB -1.212 40.272 42.059 -0.959 0.000 0.890 192 L HN 0.704 nan 8.230 nan 0.000 0.432 193 D N -0.442 119.861 120.400 -0.161 0.000 2.182 193 D HA -0.235 4.406 4.640 0.002 0.000 0.201 193 D C 2.088 178.383 176.300 -0.008 0.000 0.986 193 D CA 1.447 55.411 54.000 -0.060 0.000 0.847 193 D CB 0.001 40.776 40.800 -0.042 0.000 0.942 193 D HN 0.583 nan 8.370 nan 0.000 0.467 194 E N -0.877 119.336 120.200 0.022 0.000 2.107 194 E HA -0.130 4.221 4.350 0.002 0.000 0.191 194 E C 1.799 178.438 176.600 0.064 0.000 0.982 194 E CA 0.334 56.764 56.400 0.049 0.000 0.809 194 E CB -0.047 29.708 29.700 0.091 0.000 0.756 194 E HN 0.181 nan 8.360 nan 0.000 0.459 195 F N 0.748 120.668 119.950 -0.050 0.000 2.163 195 F HA -0.061 4.467 4.527 0.002 0.000 0.297 195 F C 1.731 177.521 175.800 -0.018 0.000 1.094 195 F CA 1.056 59.049 58.000 -0.012 0.000 1.290 195 F CB -0.019 39.033 39.000 0.086 0.000 1.017 195 F HN -0.032 nan 8.300 nan 0.000 0.483 196 L N 0.434 121.699 121.223 0.070 0.000 2.017 196 L HA -0.218 4.123 4.340 0.002 0.000 0.208 196 L C 2.520 179.361 176.870 -0.048 0.000 1.073 196 L CA 2.058 56.916 54.840 0.030 0.000 0.745 196 L CB -1.145 41.019 42.059 0.173 0.000 0.894 196 L HN 0.288 nan 8.230 nan 0.000 0.432 197 E N -0.810 119.373 120.200 -0.028 0.000 2.208 197 E HA -0.173 4.178 4.350 0.002 0.000 0.193 197 E C 2.167 178.710 176.600 -0.096 0.000 0.988 197 E CA 1.211 57.588 56.400 -0.038 0.000 0.828 197 E CB -0.150 29.540 29.700 -0.016 0.000 0.763 197 E HN 0.242 nan 8.360 nan 0.000 0.478 198 S N -0.464 115.145 115.700 -0.151 0.000 2.461 198 S HA -0.032 4.439 4.470 0.002 0.000 0.228 198 S C 1.779 176.226 174.600 -0.255 0.000 1.005 198 S CA 0.661 58.743 58.200 -0.197 0.000 0.942 198 S CB -0.226 62.835 63.200 -0.232 0.000 0.776 198 S HN 0.522 nan 8.310 nan 0.000 0.514 199 C N 0.898 120.003 119.300 -0.325 0.000 2.485 199 C HA 0.169 4.630 4.460 0.002 0.000 0.277 199 C C 2.601 177.484 174.990 -0.178 0.000 1.376 199 C CA 0.099 58.936 59.018 -0.302 0.000 1.759 199 C CB -1.129 26.370 27.740 -0.401 0.000 1.970 199 C HN 0.550 nan 8.230 nan 0.000 0.509 200 Q N 1.010 120.722 119.800 -0.147 0.000 2.119 200 Q HA -0.144 4.197 4.340 0.002 0.000 0.201 200 Q C 2.121 178.074 176.000 -0.080 0.000 0.972 200 Q CA 1.330 57.073 55.803 -0.099 0.000 0.847 200 Q CB -0.273 28.422 28.738 -0.072 0.000 0.903 200 Q HN 0.682 nan 8.270 nan 0.000 0.433 201 E N 0.286 120.434 120.200 -0.085 0.000 2.153 201 E HA -0.156 4.195 4.350 0.002 0.000 0.194 201 E C -0.157 176.404 176.600 -0.064 0.000 0.988 201 E CA 0.629 56.988 56.400 -0.068 0.000 0.811 201 E CB 0.102 29.759 29.700 -0.072 0.000 0.746 201 E HN 0.151 nan 8.360 nan 0.000 0.466 202 D N 0.620 120.972 120.400 -0.080 0.000 2.422 202 D HA -0.019 4.623 4.640 0.002 0.000 0.227 202 D C 0.083 176.352 176.300 -0.052 0.000 1.190 202 D CA -0.052 53.911 54.000 -0.063 0.000 0.905 202 D CB 0.931 41.688 40.800 -0.071 0.000 1.034 202 D HN -0.038 nan 8.370 nan 0.000 0.507 203 D N 2.617 122.995 120.400 -0.037 0.000 2.310 203 D HA -0.152 4.490 4.640 0.002 0.000 0.212 203 D C 1.379 177.667 176.300 -0.019 0.000 0.965 203 D CA 0.562 54.544 54.000 -0.029 0.000 0.879 203 D CB 0.198 40.985 40.800 -0.022 0.000 0.921 203 D HN 0.286 nan 8.370 nan 0.000 0.510 204 N N -0.145 118.546 118.700 -0.015 0.000 2.270 204 N HA -0.039 4.702 4.740 0.002 0.000 0.181 204 N C 1.781 177.291 175.510 0.001 0.000 1.016 204 N CA 0.467 53.516 53.050 -0.003 0.000 0.870 204 N CB 0.030 38.520 38.487 0.004 0.000 0.979 204 N HN 0.323 nan 8.380 nan 0.000 0.431 205 I N 0.388 120.953 120.570 -0.009 0.000 2.233 205 I HA -0.187 3.984 4.170 0.002 0.000 0.243 205 I C 2.115 178.227 176.117 -0.008 0.000 1.093 205 I CA 0.659 61.956 61.300 -0.004 0.000 1.380 205 I CB -0.168 37.819 38.000 -0.023 0.000 1.067 205 I HN 0.050 nan 8.210 nan 0.000 0.413 206 M N 0.135 119.720 119.600 -0.026 0.000 2.202 206 M HA -0.220 4.261 4.480 0.002 0.000 0.262 206 M C 2.360 178.655 176.300 -0.009 0.000 1.063 206 M CA 1.606 56.889 55.300 -0.027 0.000 1.097 206 M CB -1.321 31.254 32.600 -0.041 0.000 1.382 206 M HN 0.244 nan 8.290 nan 0.000 0.413 207 R N -0.366 120.133 120.500 -0.003 0.000 2.092 207 R HA -0.093 4.249 4.340 0.002 0.000 0.231 207 R C 2.507 178.818 176.300 0.019 0.000 1.119 207 R CA 1.702 57.807 56.100 0.008 0.000 0.970 207 R CB -0.006 30.299 30.300 0.007 0.000 0.864 207 R HN 0.272 nan 8.270 nan 0.000 0.440 208 S N -0.069 115.642 115.700 0.019 0.000 2.439 208 S HA 0.008 4.479 4.470 0.002 0.000 0.224 208 S C 1.764 176.381 174.600 0.028 0.000 1.029 208 S CA 0.236 58.452 58.200 0.027 0.000 0.946 208 S CB -0.007 63.211 63.200 0.031 0.000 0.797 208 S HN 0.401 nan 8.310 nan 0.000 0.504 209 L N 0.971 122.207 121.223 0.022 0.000 2.156 209 L HA 0.158 4.499 4.340 0.002 0.000 0.208 209 L C 1.353 178.235 176.870 0.019 0.000 1.095 209 L CA 1.281 56.133 54.840 0.020 0.000 0.770 209 L CB -0.120 41.949 42.059 0.015 0.000 0.914 209 L HN 0.303 nan 8.230 nan 0.000 0.439 210 Q N -0.368 119.447 119.800 0.024 0.000 2.237 210 Q HA 0.137 4.478 4.340 0.002 0.000 0.252 210 Q C 1.428 177.473 176.000 0.076 0.000 0.877 210 Q CA -0.224 55.604 55.803 0.042 0.000 1.011 210 Q CB 0.495 29.247 28.738 0.023 0.000 1.118 210 Q HN 0.514 nan 8.270 nan 0.000 0.458 211 L N 0.173 121.441 121.223 0.075 0.000 2.275 211 L HA 0.006 4.347 4.340 0.002 0.000 0.215 211 L C 0.162 177.151 176.870 0.198 0.000 1.119 211 L CA 0.183 55.082 54.840 0.099 0.000 0.790 211 L CB 0.067 42.164 42.059 0.064 0.000 0.919 211 L HN 0.393 nan 8.230 nan 0.000 0.443 212 F N 0.896 120.847 119.950 0.001 0.000 2.111 212 F HA -0.280 4.248 4.527 0.001 0.000 0.433 212 F C -0.362 175.449 175.800 0.018 0.000 1.193 212 F CA -0.007 57.995 58.000 0.004 0.000 1.413 212 F CB -0.520 38.482 39.000 0.002 0.000 2.218 212 F HN 0.139 nan 8.300 nan 0.000 0.736 213 Q N 5.273 124.740 119.800 -0.554 0.000 2.381 213 Q HA 0.330 4.671 4.340 0.002 0.000 0.263 213 Q C -0.200 175.471 176.000 -0.549 0.000 1.030 213 Q CA -0.656 54.909 55.803 -0.396 0.000 0.772 213 Q CB 1.144 29.778 28.738 -0.173 0.000 1.232 213 Q HN 0.698 nan 8.270 nan 0.000 0.476 214 N N -0.098 118.309 118.700 -0.489 0.000 2.513 214 N HA 0.407 5.148 4.740 0.002 0.000 0.274 214 N C -0.154 175.305 175.510 -0.086 0.000 1.189 214 N CA -0.669 52.217 53.050 -0.273 0.000 0.975 214 N CB 1.019 39.476 38.487 -0.049 0.000 1.157 214 N HN 0.142 nan 8.380 nan 0.000 0.465 215 V N 0.999 120.900 119.914 -0.020 0.000 4.219 215 V HA 0.461 4.582 4.120 0.002 0.000 0.275 215 V C 0.919 177.022 176.094 0.015 0.000 1.240 215 V CA -0.978 61.318 62.300 -0.006 0.000 0.821 215 V CB -0.493 31.309 31.823 -0.036 0.000 1.250 215 V HN 0.947 nan 8.190 nan 0.000 0.428 216 M N 0.000 119.608 119.600 0.014 0.000 2.572 216 M HA 0.000 4.481 4.480 0.002 0.000 0.227 216 M CA 0.000 55.315 55.300 0.024 0.000 0.988 216 M CB 0.000 32.622 32.600 0.037 0.000 1.302 216 M HN 0.000 nan 8.290 nan 0.000 0.411