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 1cbm_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.039 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 2 H N 3.413 122.468 119.070 -0.026 0.000 2.638 2 H HA 0.785 5.343 4.556 0.002 0.000 0.317 2 H C -1.294 174.014 175.328 -0.033 0.000 1.006 2 H CA -0.359 55.673 56.048 -0.027 0.000 1.222 2 H CB 0.974 30.724 29.762 -0.020 0.000 1.419 2 H HN 0.545 nan 8.280 nan 0.000 0.489 3 L N 4.417 125.333 121.223 -0.512 0.000 2.334 3 L HA 0.384 4.726 4.340 0.004 0.000 0.276 3 L C 0.463 177.039 176.870 -0.490 0.000 1.014 3 L CA -1.161 53.464 54.840 -0.358 0.000 0.815 3 L CB 2.006 43.933 42.059 -0.219 0.000 1.268 3 L HN 0.689 nan 8.230 nan 0.000 0.428 4 T N -1.307 113.105 114.554 -0.237 0.000 2.913 4 T HA 0.203 4.555 4.350 0.004 0.000 0.297 4 T C -1.459 173.174 174.700 -0.112 0.000 1.029 4 T CA -1.495 60.534 62.100 -0.119 0.000 1.104 4 T CB 1.183 70.048 68.868 -0.006 0.000 0.964 4 T HN 0.437 nan 8.240 nan 0.000 0.532 5 P HA -0.240 nan 4.420 nan 0.000 0.219 5 P C 1.258 178.524 177.300 -0.057 0.000 1.161 5 P CA 1.512 64.574 63.100 -0.062 0.000 0.909 5 P CB 0.172 31.851 31.700 -0.035 0.000 0.793 6 E N 0.079 120.253 120.200 -0.044 0.000 2.038 6 E HA -0.195 4.158 4.350 0.004 0.000 0.195 6 E C 2.179 178.747 176.600 -0.052 0.000 1.000 6 E CA 1.450 57.827 56.400 -0.039 0.000 0.803 6 E CB -0.738 28.945 29.700 -0.028 0.000 0.750 6 E HN 0.389 nan 8.360 nan 0.000 0.448 7 E N 0.010 120.171 120.200 -0.066 0.000 2.085 7 E HA -0.204 4.148 4.350 0.004 0.000 0.194 7 E C 2.092 178.626 176.600 -0.110 0.000 0.994 7 E CA 0.944 57.292 56.400 -0.086 0.000 0.801 7 E CB -0.066 29.576 29.700 -0.096 0.000 0.743 7 E HN 0.080 nan 8.360 nan 0.000 0.453 8 K N 0.611 120.943 120.400 -0.113 0.000 2.057 8 K HA -0.120 4.202 4.320 0.004 0.000 0.206 8 K C 2.472 179.027 176.600 -0.076 0.000 1.050 8 K CA 1.361 57.579 56.287 -0.115 0.000 0.935 8 K CB -0.096 32.334 32.500 -0.117 0.000 0.715 8 K HN 0.081 nan 8.250 nan 0.000 0.439 9 S N 0.471 116.138 115.700 -0.055 0.000 2.382 9 S HA -0.114 4.358 4.470 0.004 0.000 0.228 9 S C 2.190 176.780 174.600 -0.017 0.000 1.027 9 S CA 1.138 59.321 58.200 -0.029 0.000 0.991 9 S CB -0.185 63.000 63.200 -0.025 0.000 0.823 9 S HN 0.309 nan 8.310 nan 0.000 0.469 10 A N 1.516 124.317 122.820 -0.032 0.000 1.865 10 A HA 0.035 4.357 4.320 0.004 0.000 0.217 10 A C 2.475 180.065 177.584 0.010 0.000 1.191 10 A CA 1.864 53.888 52.037 -0.022 0.000 0.623 10 A CB -1.306 17.671 19.000 -0.039 0.000 0.826 10 A HN 0.482 nan 8.150 nan 0.000 0.444 11 V N 0.482 120.369 119.914 -0.046 0.000 2.237 11 V HA -0.257 3.865 4.120 0.004 0.000 0.245 11 V C 3.093 179.257 176.094 0.116 0.000 1.046 11 V CA 2.650 64.896 62.300 -0.089 0.000 1.007 11 V CB -1.388 30.207 31.823 -0.379 0.000 0.638 11 V HN 0.856 nan 8.190 nan 0.000 0.445 12 T N -1.183 113.409 114.554 0.063 0.000 2.833 12 T HA -0.124 4.229 4.350 0.004 0.000 0.269 12 T C 1.837 176.645 174.700 0.182 0.000 1.054 12 T CA 1.546 63.729 62.100 0.139 0.000 1.135 12 T CB -0.405 68.495 68.868 0.052 0.000 0.869 12 T HN 0.461 nan 8.240 nan 0.000 0.466 13 A N 1.916 124.804 122.820 0.113 0.000 1.845 13 A HA 0.160 4.482 4.320 0.004 0.000 0.215 13 A C 2.433 180.080 177.584 0.106 0.000 1.195 13 A CA 1.490 53.578 52.037 0.085 0.000 0.616 13 A CB -1.058 17.960 19.000 0.029 0.000 0.832 13 A HN 0.506 nan 8.150 nan 0.000 0.443 14 L N -1.751 119.516 121.223 0.074 0.000 2.079 14 L HA -0.226 4.116 4.340 0.004 0.000 0.210 14 L C 2.579 179.620 176.870 0.286 0.000 1.081 14 L CA 1.411 56.221 54.840 -0.050 0.000 0.752 14 L CB -0.432 41.385 42.059 -0.404 0.000 0.896 14 L HN 0.721 nan 8.230 nan 0.000 0.433 15 W N 0.936 122.390 121.300 0.258 0.000 2.335 15 W HA -0.210 4.452 4.660 0.004 0.000 0.311 15 W C 2.134 178.787 176.519 0.222 0.000 1.213 15 W CA 1.680 59.210 57.345 0.308 0.000 1.274 15 W CB -0.378 29.258 29.460 0.293 0.000 1.148 15 W HN 0.280 nan 8.180 nan 0.000 0.498 16 G N 0.585 109.530 108.800 0.242 0.000 2.499 16 G HA2 -0.301 3.662 3.960 0.004 0.000 0.221 16 G HA3 -0.301 3.662 3.960 0.004 0.000 0.221 16 G C 1.454 176.382 174.900 0.047 0.000 1.109 16 G CA 0.944 46.115 45.100 0.120 0.000 0.749 16 G HN 0.310 nan 8.290 nan 0.000 0.568 17 K N -0.208 120.239 120.400 0.079 0.000 2.404 17 K HA 0.217 4.539 4.320 0.004 0.000 0.194 17 K C 0.223 176.866 176.600 0.071 0.000 1.023 17 K CA -0.340 55.999 56.287 0.086 0.000 1.094 17 K CB 0.914 33.508 32.500 0.157 0.000 0.841 17 K HN 0.134 nan 8.250 nan 0.000 0.523 18 V N 3.147 123.023 119.914 -0.064 0.000 2.585 18 V HA -0.045 4.078 4.120 0.004 0.000 0.296 18 V C 0.420 176.406 176.094 -0.180 0.000 1.035 18 V CA -0.427 61.750 62.300 -0.205 0.000 1.084 18 V CB 0.580 31.922 31.823 -0.803 0.000 0.953 18 V HN 0.273 nan 8.190 nan 0.000 0.483 19 N N 4.362 123.017 118.700 -0.075 0.000 2.469 19 N HA 0.078 4.820 4.740 0.004 0.000 0.239 19 N C 0.883 176.243 175.510 -0.251 0.000 1.053 19 N CA -0.140 52.840 53.050 -0.117 0.000 0.937 19 N CB 1.676 40.154 38.487 -0.015 0.000 1.163 19 N HN 0.554 nan 8.380 nan 0.000 0.509 20 V N 1.170 120.958 119.914 -0.209 0.000 2.594 20 V HA -0.144 3.979 4.120 0.004 0.000 0.253 20 V C 1.194 177.197 176.094 -0.152 0.000 1.069 20 V CA 1.520 63.705 62.300 -0.193 0.000 1.082 20 V CB -0.396 31.365 31.823 -0.102 0.000 0.680 20 V HN 0.344 nan 8.190 nan 0.000 0.469 21 D N 0.554 120.880 120.400 -0.123 0.000 2.097 21 D HA -0.097 4.545 4.640 0.004 0.000 0.197 21 D C 2.234 178.456 176.300 -0.130 0.000 0.984 21 D CA 1.771 55.713 54.000 -0.096 0.000 0.826 21 D CB -0.169 40.591 40.800 -0.067 0.000 0.973 21 D HN 0.616 nan 8.370 nan 0.000 0.460 22 E N -0.128 119.971 120.200 -0.168 0.000 2.031 22 E HA -0.126 4.227 4.350 0.004 0.000 0.193 22 E C 2.159 178.580 176.600 -0.298 0.000 0.994 22 E CA 0.756 57.033 56.400 -0.205 0.000 0.800 22 E CB 0.098 29.678 29.700 -0.200 0.000 0.752 22 E HN 0.040 nan 8.360 nan 0.000 0.447 23 V N 0.370 120.031 119.914 -0.421 0.000 2.323 23 V HA -0.160 3.962 4.120 0.004 0.000 0.244 23 V C 2.264 178.197 176.094 -0.268 0.000 1.041 23 V CA 1.885 63.917 62.300 -0.445 0.000 1.025 23 V CB -0.884 30.571 31.823 -0.614 0.000 0.656 23 V HN 0.429 nan 8.190 nan 0.000 0.451 24 G N 0.232 108.918 108.800 -0.189 0.000 2.459 24 G HA2 -0.175 3.787 3.960 0.004 0.000 0.217 24 G HA3 -0.175 3.787 3.960 0.004 0.000 0.217 24 G C 1.622 176.471 174.900 -0.084 0.000 1.183 24 G CA 0.989 46.030 45.100 -0.098 0.000 0.776 24 G HN 0.583 nan 8.290 nan 0.000 0.552 25 G N 0.014 108.759 108.800 -0.092 0.000 2.421 25 G HA2 -0.051 3.912 3.960 0.004 0.000 0.217 25 G HA3 -0.051 3.912 3.960 0.004 0.000 0.217 25 G C 1.670 176.509 174.900 -0.101 0.000 1.143 25 G CA 1.087 46.144 45.100 -0.072 0.000 0.784 25 G HN 0.331 nan 8.290 nan 0.000 0.541 26 E N 1.132 121.244 120.200 -0.148 0.000 2.031 26 E HA -0.021 4.331 4.350 0.004 0.000 0.193 26 E C 2.895 179.386 176.600 -0.182 0.000 0.994 26 E CA 1.181 57.465 56.400 -0.194 0.000 0.800 26 E CB -0.707 28.820 29.700 -0.287 0.000 0.752 26 E HN 0.269 nan 8.360 nan 0.000 0.447 27 A N 0.564 123.283 122.820 -0.169 0.000 1.877 27 A HA -0.157 4.165 4.320 0.004 0.000 0.216 27 A C 2.297 179.836 177.584 -0.075 0.000 1.186 27 A CA 1.554 53.518 52.037 -0.122 0.000 0.620 27 A CB -0.775 18.160 19.000 -0.109 0.000 0.822 27 A HN 0.303 nan 8.150 nan 0.000 0.443 28 L N 0.014 121.200 121.223 -0.062 0.000 2.056 28 L HA 0.007 4.350 4.340 0.004 0.000 0.207 28 L C 2.427 179.228 176.870 -0.114 0.000 1.078 28 L CA 2.193 56.993 54.840 -0.067 0.000 0.749 28 L CB -0.944 41.100 42.059 -0.025 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 G N -0.950 107.787 108.800 -0.105 0.000 2.418 29 G HA2 -0.254 3.708 3.960 0.004 0.000 0.217 29 G HA3 -0.254 3.708 3.960 0.004 0.000 0.217 29 G C 1.761 176.592 174.900 -0.114 0.000 1.158 29 G CA 0.726 45.761 45.100 -0.108 0.000 0.771 29 G HN 0.364 nan 8.290 nan 0.000 0.545 30 R N -0.596 119.834 120.500 -0.117 0.000 2.092 30 R HA 0.039 4.382 4.340 0.004 0.000 0.231 30 R C 2.475 178.709 176.300 -0.109 0.000 1.119 30 R CA 0.944 56.970 56.100 -0.124 0.000 0.970 30 R CB -0.446 29.776 30.300 -0.131 0.000 0.864 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 1.100 122.291 121.223 -0.054 0.000 1.989 31 L HA -0.171 4.171 4.340 0.004 0.000 0.211 31 L C 1.908 178.746 176.870 -0.053 0.000 1.071 31 L CA 1.749 56.605 54.840 0.026 0.000 0.749 31 L CB -0.322 41.762 42.059 0.041 0.000 0.890 31 L HN 0.126 nan 8.230 nan 0.000 0.431 32 L N -1.618 119.542 121.223 -0.105 0.000 2.131 32 L HA -0.171 4.172 4.340 0.004 0.000 0.210 32 L C 2.290 179.075 176.870 -0.142 0.000 1.092 32 L CA 0.746 55.515 54.840 -0.118 0.000 0.759 32 L CB -0.565 41.409 42.059 -0.141 0.000 0.903 32 L HN 0.177 nan 8.230 nan 0.000 0.435 33 V N -1.263 118.558 119.914 -0.155 0.000 2.379 33 V HA -0.134 3.988 4.120 0.004 0.000 0.243 33 V C 2.264 178.209 176.094 -0.248 0.000 1.035 33 V CA 1.027 63.229 62.300 -0.164 0.000 1.035 33 V CB 0.229 31.973 31.823 -0.132 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.532 118.165 119.914 -0.361 0.000 2.488 34 V HA -0.078 4.044 4.120 0.004 0.000 0.246 34 V C 0.667 176.242 176.094 -0.865 0.000 1.046 34 V CA 1.202 63.124 62.300 -0.630 0.000 1.053 34 V CB -0.496 30.873 31.823 -0.757 0.000 0.679 34 V HN 0.572 nan 8.190 nan 0.000 0.458 35 Y N 0.576 120.605 120.300 -0.451 0.000 2.863 35 Y HA 0.394 4.958 4.550 0.024 0.000 0.348 35 Y C -1.645 173.625 175.900 -1.051 0.000 1.028 35 Y CA -3.254 54.206 58.100 -1.067 0.000 1.213 35 Y CB 0.546 38.394 38.460 -1.021 0.000 1.120 35 Y HN 0.128 nan 8.280 nan 0.000 0.598 36 P HA -0.183 nan 4.420 nan 0.000 0.219 36 P C 1.187 178.454 177.300 -0.056 0.000 1.146 36 P CA 1.508 64.495 63.100 -0.189 0.000 0.808 36 P CB -0.037 31.637 31.700 -0.044 0.000 0.779 37 W N 1.156 122.524 121.300 0.113 0.000 2.421 37 W HA -0.102 4.557 4.660 -0.002 0.000 0.270 37 W C 1.679 178.275 176.519 0.127 0.000 1.233 37 W CA 1.601 58.996 57.345 0.083 0.000 1.226 37 W CB -2.552 26.951 29.460 0.073 0.000 1.121 37 W HN -0.031 nan 8.180 nan 0.000 0.579 38 T N -1.589 112.939 114.554 -0.043 0.000 3.007 38 T HA -0.185 4.167 4.350 0.004 0.000 0.270 38 T C 1.552 176.470 174.700 0.364 0.000 1.107 38 T CA 1.532 63.782 62.100 0.250 0.000 1.118 38 T CB -0.563 68.382 68.868 0.128 0.000 0.889 38 T HN 0.471 nan 8.240 nan 0.000 0.506 39 Q N 1.181 121.090 119.800 0.182 0.000 2.181 39 Q HA -0.146 4.196 4.340 0.004 0.000 0.205 39 Q C 2.666 178.745 176.000 0.133 0.000 0.980 39 Q CA 1.545 57.451 55.803 0.172 0.000 0.862 39 Q CB -0.341 28.440 28.738 0.072 0.000 0.905 39 Q HN 0.735 nan 8.270 nan 0.000 0.429 40 R N 0.057 120.565 120.500 0.014 0.000 2.159 40 R HA -0.144 4.199 4.340 0.004 0.000 0.237 40 R C 1.423 177.545 176.300 -0.298 0.000 1.131 40 R CA 1.450 57.449 56.100 -0.168 0.000 0.982 40 R CB -0.520 29.618 30.300 -0.270 0.000 0.868 40 R HN 0.199 nan 8.270 nan 0.000 0.453 41 F N 0.524 120.391 119.950 -0.138 0.000 2.407 41 F HA 0.086 4.612 4.527 -0.001 0.000 0.299 41 F C 0.849 176.237 175.800 -0.688 0.000 1.097 41 F CA 0.720 58.449 58.000 -0.453 0.000 1.422 41 F CB 0.022 38.600 39.000 -0.704 0.000 1.067 41 F HN -0.109 nan 8.300 nan 0.000 0.539 42 F N 0.285 120.157 119.950 -0.131 0.000 2.923 42 F HA 0.184 4.711 4.527 -0.000 0.000 0.314 42 F C 1.828 177.494 175.800 -0.222 0.000 1.196 42 F CA -0.606 57.126 58.000 -0.447 0.000 1.320 42 F CB -0.568 37.991 39.000 -0.735 0.000 0.953 42 F HN -0.044 nan 8.300 nan 0.000 0.505 43 E N 0.451 120.655 120.200 0.007 0.000 2.204 43 E HA -0.211 4.141 4.350 0.004 0.000 0.195 43 E C 1.896 178.568 176.600 0.121 0.000 0.990 43 E CA 1.678 58.111 56.400 0.053 0.000 0.821 43 E CB -0.295 29.410 29.700 0.008 0.000 0.750 43 E HN 0.411 nan 8.360 nan 0.000 0.477 44 S N -0.581 115.214 115.700 0.158 0.000 2.555 44 S HA -0.033 4.439 4.470 0.004 0.000 0.230 44 S C 1.411 176.278 174.600 0.445 0.000 0.978 44 S CA 0.065 58.420 58.200 0.257 0.000 0.934 44 S CB -0.516 62.821 63.200 0.227 0.000 0.766 44 S HN 0.173 nan 8.310 nan 0.000 0.533 45 F N 2.156 122.157 119.950 0.085 0.000 2.615 45 F HA 0.400 4.931 4.527 0.007 0.000 0.297 45 F C 2.050 177.875 175.800 0.042 0.000 1.124 45 F CA -0.193 57.848 58.000 0.069 0.000 1.451 45 F CB -0.495 38.556 39.000 0.085 0.000 1.103 45 F HN 0.511 nan 8.300 nan 0.000 0.569 46 G N -0.198 108.739 108.800 0.228 0.000 2.846 46 G HA2 -0.232 3.731 3.960 0.004 0.000 0.225 46 G HA3 -0.232 3.731 3.960 0.004 0.000 0.225 46 G C -0.847 174.113 174.900 0.101 0.000 1.285 46 G CA -0.245 44.930 45.100 0.125 0.000 1.055 46 G HN 0.113 nan 8.290 nan 0.000 0.579 47 D N 1.738 122.182 120.400 0.073 0.000 2.393 47 D HA 0.574 5.216 4.640 0.004 0.000 0.232 47 D C 1.243 177.573 176.300 0.050 0.000 1.192 47 D CA -0.026 54.005 54.000 0.050 0.000 0.882 47 D CB 0.266 41.084 40.800 0.031 0.000 1.038 47 D HN 0.381 nan 8.370 nan 0.000 0.499 48 L N 2.407 123.658 121.223 0.047 0.000 2.966 48 L HA 0.044 4.387 4.340 0.004 0.000 0.262 48 L C 2.045 178.923 176.870 0.014 0.000 1.165 48 L CA -0.058 54.801 54.840 0.032 0.000 0.978 48 L CB 0.215 42.303 42.059 0.048 0.000 1.337 48 L HN 0.293 nan 8.230 nan 0.000 0.563 49 S N -0.757 114.952 115.700 0.015 0.000 2.419 49 S HA -0.095 4.377 4.470 0.004 0.000 0.235 49 S C 1.075 175.674 174.600 -0.001 0.000 1.019 49 S CA 1.114 59.319 58.200 0.008 0.000 0.982 49 S CB -0.646 62.561 63.200 0.011 0.000 0.789 49 S HN 0.519 nan 8.310 nan 0.000 0.490 50 T N -3.319 111.231 114.554 -0.006 0.000 2.903 50 T HA 0.567 4.919 4.350 0.004 0.000 0.299 50 T C -2.838 171.849 174.700 -0.022 0.000 1.093 50 T CA -1.888 60.204 62.100 -0.014 0.000 1.002 50 T CB 1.814 70.676 68.868 -0.010 0.000 1.127 50 T HN -0.236 nan 8.240 nan 0.000 0.488 51 P HA -0.117 nan 4.420 nan 0.000 0.217 51 P C 0.997 178.277 177.300 -0.033 0.000 1.151 51 P CA 1.186 64.262 63.100 -0.040 0.000 0.849 51 P CB 0.099 31.773 31.700 -0.043 0.000 0.787 52 D N -1.091 119.294 120.400 -0.024 0.000 2.103 52 D HA -0.074 4.568 4.640 0.004 0.000 0.199 52 D C 2.017 178.307 176.300 -0.016 0.000 0.978 52 D CA 1.420 55.409 54.000 -0.020 0.000 0.829 52 D CB -0.531 40.260 40.800 -0.016 0.000 0.981 52 D HN 0.048 nan 8.370 nan 0.000 0.464 53 A N 1.070 123.883 122.820 -0.011 0.000 1.883 53 A HA -0.157 4.165 4.320 0.004 0.000 0.217 53 A C 2.587 180.169 177.584 -0.002 0.000 1.186 53 A CA 1.402 53.438 52.037 -0.003 0.000 0.624 53 A CB -0.869 18.134 19.000 0.004 0.000 0.822 53 A HN 0.124 nan 8.150 nan 0.000 0.444 54 V N 0.093 120.000 119.914 -0.011 0.000 2.261 54 V HA -0.298 3.824 4.120 0.004 0.000 0.246 54 V C 2.677 178.756 176.094 -0.024 0.000 1.047 54 V CA 2.123 64.413 62.300 -0.017 0.000 1.015 54 V CB -0.691 31.109 31.823 -0.039 0.000 0.642 54 V HN 0.526 nan 8.190 nan 0.000 0.446 55 M N 0.380 119.960 119.600 -0.034 0.000 2.296 55 M HA -0.023 4.460 4.480 0.004 0.000 0.265 55 M C 2.244 178.526 176.300 -0.030 0.000 1.064 55 M CA 1.790 57.066 55.300 -0.039 0.000 1.109 55 M CB -1.787 30.786 32.600 -0.045 0.000 1.396 55 M HN 0.456 nan 8.290 nan 0.000 0.430 56 G N 0.650 109.437 108.800 -0.022 0.000 2.394 56 G HA2 -0.169 3.794 3.960 0.004 0.000 0.214 56 G HA3 -0.169 3.794 3.960 0.004 0.000 0.214 56 G C 0.908 175.797 174.900 -0.018 0.000 1.176 56 G CA -0.012 45.077 45.100 -0.019 0.000 0.786 56 G HN 0.436 nan 8.290 nan 0.000 0.533 57 N N 1.726 120.419 118.700 -0.011 0.000 2.315 57 N HA -0.007 4.735 4.740 0.004 0.000 0.270 57 N C -1.320 174.174 175.510 -0.027 0.000 1.329 57 N CA -0.830 52.214 53.050 -0.011 0.000 0.860 57 N CB 1.659 40.157 38.487 0.019 0.000 1.095 57 N HN 0.062 nan 8.380 nan 0.000 0.487 58 P HA -0.029 nan 4.420 nan 0.000 0.231 58 P C 0.816 178.061 177.300 -0.091 0.000 1.168 58 P CA 0.918 63.985 63.100 -0.055 0.000 0.779 58 P CB 0.442 32.112 31.700 -0.049 0.000 0.844 59 K N -0.153 120.152 120.400 -0.159 0.000 2.025 59 K HA -0.038 4.284 4.320 0.004 0.000 0.207 59 K C 2.033 178.484 176.600 -0.248 0.000 1.049 59 K CA 1.088 57.152 56.287 -0.371 0.000 0.933 59 K CB -0.749 31.319 32.500 -0.720 0.000 0.714 59 K HN -0.028 nan 8.250 nan 0.000 0.438 60 V N 2.140 122.032 119.914 -0.036 0.000 2.255 60 V HA -0.291 3.831 4.120 0.004 0.000 0.247 60 V C 2.048 178.189 176.094 0.079 0.000 1.051 60 V CA 1.831 64.211 62.300 0.132 0.000 1.018 60 V CB -0.398 31.474 31.823 0.082 0.000 0.641 60 V HN 0.326 nan 8.190 nan 0.000 0.445 61 K N 0.394 120.802 120.400 0.013 0.000 2.063 61 K HA -0.150 4.172 4.320 0.004 0.000 0.208 61 K C 2.261 178.868 176.600 0.013 0.000 1.048 61 K CA 1.623 57.908 56.287 -0.003 0.000 0.928 61 K CB -0.460 32.024 32.500 -0.025 0.000 0.713 61 K HN 0.486 nan 8.250 nan 0.000 0.442 62 A N 0.737 123.563 122.820 0.011 0.000 1.897 62 A HA -0.183 4.140 4.320 0.004 0.000 0.215 62 A C 1.958 179.586 177.584 0.073 0.000 1.181 62 A CA 1.575 53.625 52.037 0.021 0.000 0.620 62 A CB -0.673 18.324 19.000 -0.004 0.000 0.821 62 A HN 0.360 nan 8.150 nan 0.000 0.443 63 H N -0.327 118.777 119.070 0.056 0.000 2.387 63 H HA -0.009 4.548 4.556 0.002 0.000 0.299 63 H C 2.174 177.591 175.328 0.148 0.000 1.090 63 H CA 1.722 57.873 56.048 0.171 0.000 1.332 63 H CB -0.401 29.595 29.762 0.390 0.000 1.386 63 H HN 0.372 nan 8.280 nan 0.000 0.516 64 G N 0.346 109.225 108.800 0.131 0.000 2.440 64 G HA2 -0.332 3.631 3.960 0.004 0.000 0.218 64 G HA3 -0.332 3.631 3.960 0.004 0.000 0.218 64 G C 1.700 176.608 174.900 0.012 0.000 1.154 64 G CA 0.869 46.002 45.100 0.054 0.000 0.767 64 G HN 0.388 nan 8.290 nan 0.000 0.552 65 K N 0.310 120.711 120.400 0.003 0.000 2.097 65 K HA -0.045 4.278 4.320 0.004 0.000 0.206 65 K C 2.559 179.169 176.600 0.016 0.000 1.049 65 K CA 1.090 57.379 56.287 0.003 0.000 0.933 65 K CB -0.109 32.389 32.500 -0.003 0.000 0.717 65 K HN 0.211 nan 8.250 nan 0.000 0.442 66 K N 0.158 120.543 120.400 -0.026 0.000 2.057 66 K HA -0.104 4.219 4.320 0.004 0.000 0.207 66 K C 2.011 178.613 176.600 0.003 0.000 1.049 66 K CA 1.254 57.519 56.287 -0.037 0.000 0.931 66 K CB -0.095 32.319 32.500 -0.143 0.000 0.714 66 K HN -0.015 nan 8.250 nan 0.000 0.440 67 V N 2.201 122.098 119.914 -0.029 0.000 2.332 67 V HA -0.238 3.884 4.120 0.004 0.000 0.248 67 V C 2.280 178.498 176.094 0.208 0.000 1.055 67 V CA 1.513 63.871 62.300 0.097 0.000 1.038 67 V CB -0.388 31.500 31.823 0.108 0.000 0.651 67 V HN 0.321 nan 8.190 nan 0.000 0.450 68 L N 0.154 121.492 121.223 0.190 0.000 2.141 68 L HA -0.060 4.282 4.340 0.004 0.000 0.209 68 L C 2.605 179.696 176.870 0.368 0.000 1.094 68 L CA 1.816 56.842 54.840 0.309 0.000 0.763 68 L CB -1.389 40.786 42.059 0.193 0.000 0.908 68 L HN 0.500 nan 8.230 nan 0.000 0.437 69 G N -0.204 108.733 108.800 0.228 0.000 2.418 69 G HA2 -0.238 3.724 3.960 0.004 0.000 0.217 69 G HA3 -0.238 3.724 3.960 0.004 0.000 0.217 69 G C 1.760 176.790 174.900 0.216 0.000 1.158 69 G CA 0.827 46.050 45.100 0.205 0.000 0.771 69 G HN 0.466 nan 8.290 nan 0.000 0.545 70 A N 0.120 123.072 122.820 0.219 0.000 1.930 70 A HA 0.136 4.458 4.320 0.004 0.000 0.217 70 A C 2.131 179.883 177.584 0.281 0.000 1.175 70 A CA 1.284 53.450 52.037 0.215 0.000 0.627 70 A CB -0.505 18.656 19.000 0.269 0.000 0.815 70 A HN 0.311 nan 8.150 nan 0.000 0.443 71 F N 1.530 121.625 119.950 0.243 0.000 2.069 71 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 71 F C 2.713 178.535 175.800 0.036 0.000 1.113 71 F CA 2.019 60.129 58.000 0.183 0.000 1.214 71 F CB -0.357 38.729 39.000 0.143 0.000 0.978 71 F HN 0.227 nan 8.300 nan 0.000 0.474 72 S N -0.397 115.535 115.700 0.387 0.000 2.365 72 S HA -0.276 4.196 4.470 0.004 0.000 0.225 72 S C 1.921 176.541 174.600 0.034 0.000 1.039 72 S CA 1.500 59.852 58.200 0.253 0.000 1.033 72 S CB -0.645 62.833 63.200 0.463 0.000 0.887 72 S HN 0.525 nan 8.310 nan 0.000 0.447 73 D N 1.058 121.480 120.400 0.037 0.000 2.104 73 D HA -0.102 4.541 4.640 0.004 0.000 0.194 73 D C 2.188 178.408 176.300 -0.133 0.000 0.994 73 D CA 1.364 55.342 54.000 -0.037 0.000 0.830 73 D CB -0.470 40.315 40.800 -0.024 0.000 0.959 73 D HN 0.438 nan 8.370 nan 0.000 0.452 74 G N 1.245 109.931 108.800 -0.190 0.000 2.476 74 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 74 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 74 G C 1.625 176.403 174.900 -0.202 0.000 1.164 74 G CA 0.518 45.503 45.100 -0.191 0.000 0.768 74 G HN 0.284 nan 8.290 nan 0.000 0.560 75 L N 1.320 122.388 121.223 -0.257 0.000 2.187 75 L HA 0.118 4.460 4.340 0.004 0.000 0.213 75 L C 2.986 179.700 176.870 -0.260 0.000 1.100 75 L CA 1.556 56.241 54.840 -0.259 0.000 0.765 75 L CB -0.751 41.107 42.059 -0.335 0.000 0.904 75 L HN 0.288 nan 8.230 nan 0.000 0.437 76 A N -1.998 120.595 122.820 -0.380 0.000 2.119 76 A HA -0.072 4.250 4.320 0.004 0.000 0.216 76 A C 0.646 177.834 177.584 -0.659 0.000 1.152 76 A CA 0.736 52.448 52.037 -0.543 0.000 0.708 76 A CB -0.723 17.870 19.000 -0.678 0.000 0.805 76 A HN 0.668 nan 8.150 nan 0.000 0.460 77 H N -1.143 117.858 119.070 -0.115 0.000 2.551 77 H HA 0.387 4.945 4.556 0.003 0.000 0.238 77 H C 0.600 175.865 175.328 -0.104 0.000 1.345 77 H CA -0.437 55.544 56.048 -0.113 0.000 1.105 77 H CB 0.129 29.803 29.762 -0.147 0.000 1.805 77 H HN 0.193 nan 8.280 nan 0.000 0.553 78 L N 1.003 122.199 121.223 -0.045 0.000 2.549 78 L HA -0.156 4.187 4.340 0.004 0.000 0.230 78 L C 1.522 178.374 176.870 -0.030 0.000 1.162 78 L CA 1.172 55.980 54.840 -0.054 0.000 0.834 78 L CB -0.080 41.923 42.059 -0.093 0.000 0.947 78 L HN 0.664 nan 8.230 nan 0.000 0.452 79 D N -1.152 119.241 120.400 -0.012 0.000 2.213 79 D HA -0.134 4.508 4.640 0.004 0.000 0.205 79 D C 0.792 177.086 176.300 -0.010 0.000 0.961 79 D CA 0.537 54.532 54.000 -0.009 0.000 0.853 79 D CB -0.059 40.739 40.800 -0.004 0.000 0.967 79 D HN 0.191 nan 8.370 nan 0.000 0.496 80 N N 0.011 118.708 118.700 -0.004 0.000 2.703 80 N HA 0.186 4.928 4.740 0.004 0.000 0.283 80 N C 0.735 176.223 175.510 -0.036 0.000 1.851 80 N CA -0.168 52.861 53.050 -0.035 0.000 0.826 80 N CB 0.462 38.909 38.487 -0.066 0.000 1.239 80 N HN -0.020 nan 8.380 nan 0.000 0.495 81 L N -0.101 121.122 121.223 0.000 0.000 2.056 81 L HA -0.081 4.261 4.340 0.004 0.000 0.207 81 L C 1.959 178.883 176.870 0.089 0.000 1.078 81 L CA 0.922 55.815 54.840 0.089 0.000 0.749 81 L CB -0.100 42.018 42.059 0.097 0.000 0.901 81 L HN 0.248 nan 8.230 nan 0.000 0.433 82 K N 0.434 120.816 120.400 -0.031 0.000 2.032 82 K HA -0.123 4.199 4.320 0.004 0.000 0.209 82 K C 1.965 178.504 176.600 -0.102 0.000 1.048 82 K CA 1.551 57.765 56.287 -0.122 0.000 0.927 82 K CB -0.947 31.381 32.500 -0.287 0.000 0.712 82 K HN 0.304 nan 8.250 nan 0.000 0.441 83 G N -0.943 107.789 108.800 -0.112 0.000 2.402 83 G HA2 -0.206 3.756 3.960 0.004 0.000 0.216 83 G HA3 -0.206 3.756 3.960 0.004 0.000 0.216 83 G C 1.474 176.275 174.900 -0.165 0.000 1.162 83 G CA 1.359 46.387 45.100 -0.121 0.000 0.777 83 G HN 0.332 nan 8.290 nan 0.000 0.539 84 T N 1.046 115.464 114.554 -0.227 0.000 2.699 84 T HA -0.128 4.224 4.350 0.004 0.000 0.268 84 T C 1.684 176.099 174.700 -0.474 0.000 1.036 84 T CA 1.103 62.952 62.100 -0.418 0.000 1.147 84 T CB -0.295 68.262 68.868 -0.518 0.000 0.862 84 T HN 0.236 nan 8.240 nan 0.000 0.446 85 F N 0.699 120.571 119.950 -0.129 0.000 2.693 85 F HA 0.532 5.066 4.527 0.012 0.000 0.303 85 F C 2.064 177.801 175.800 -0.105 0.000 1.097 85 F CA -0.711 57.212 58.000 -0.128 0.000 1.330 85 F CB -0.656 38.236 39.000 -0.180 0.000 1.067 85 F HN 0.085 nan 8.300 nan 0.000 0.565 86 A N 0.474 123.309 122.820 0.026 0.000 1.884 86 A HA -0.334 3.989 4.320 0.004 0.000 0.219 86 A C 2.484 180.080 177.584 0.021 0.000 1.197 86 A CA 2.928 54.977 52.037 0.020 0.000 0.637 86 A CB -1.411 17.583 19.000 -0.009 0.000 0.827 86 A HN 0.410 nan 8.150 nan 0.000 0.450 87 T N -1.829 112.730 114.554 0.009 0.000 2.821 87 T HA -0.049 4.303 4.350 0.004 0.000 0.267 87 T C 1.826 176.557 174.700 0.050 0.000 1.046 87 T CA 1.495 63.603 62.100 0.014 0.000 1.139 87 T CB -0.520 68.347 68.868 -0.001 0.000 0.871 87 T HN 0.303 nan 8.240 nan 0.000 0.454 88 L N 0.955 122.240 121.223 0.103 0.000 2.201 88 L HA -0.012 4.330 4.340 0.004 0.000 0.212 88 L C 3.177 180.161 176.870 0.190 0.000 1.105 88 L CA 1.182 56.148 54.840 0.209 0.000 0.775 88 L CB -0.609 41.612 42.059 0.270 0.000 0.913 88 L HN 0.406 nan 8.230 nan 0.000 0.440 89 S N 0.009 115.736 115.700 0.046 0.000 2.355 89 S HA -0.191 4.281 4.470 0.004 0.000 0.222 89 S C 1.767 176.329 174.600 -0.063 0.000 1.031 89 S CA 1.396 59.560 58.200 -0.061 0.000 0.993 89 S CB -0.004 63.149 63.200 -0.077 0.000 0.859 89 S HN 0.447 nan 8.310 nan 0.000 0.453 90 E N 0.608 120.782 120.200 -0.043 0.000 2.058 90 E HA -0.171 4.182 4.350 0.004 0.000 0.194 90 E C 2.077 178.636 176.600 -0.068 0.000 0.997 90 E CA 1.451 57.810 56.400 -0.068 0.000 0.801 90 E CB -0.335 29.339 29.700 -0.042 0.000 0.746 90 E HN 0.429 nan 8.360 nan 0.000 0.450 91 L N 0.627 121.832 121.223 -0.030 0.000 1.994 91 L HA -0.192 4.151 4.340 0.004 0.000 0.208 91 L C 1.946 178.742 176.870 -0.123 0.000 1.071 91 L CA 2.102 56.890 54.840 -0.086 0.000 0.745 91 L CB -0.624 41.375 42.059 -0.100 0.000 0.892 91 L HN 0.088 nan 8.230 nan 0.000 0.431 92 H N -1.699 117.356 119.070 -0.025 0.000 2.389 92 H HA -0.076 4.483 4.556 0.005 0.000 0.299 92 H C 2.187 177.526 175.328 0.019 0.000 1.081 92 H CA 1.834 57.910 56.048 0.047 0.000 1.345 92 H CB -0.325 29.558 29.762 0.202 0.000 1.393 92 H HN 0.431 nan 8.280 nan 0.000 0.520 93 C N -0.025 119.260 119.300 -0.026 0.000 2.668 93 C HA -0.035 4.427 4.460 0.004 0.000 0.283 93 C C 2.292 177.122 174.990 -0.266 0.000 1.317 93 C CA 0.476 59.294 59.018 -0.333 0.000 1.696 93 C CB -0.204 27.015 27.740 -0.870 0.000 2.138 93 C HN 0.600 nan 8.230 nan 0.000 0.520 94 D N 0.727 120.975 120.400 -0.254 0.000 2.144 94 D HA -0.116 4.526 4.640 0.004 0.000 0.200 94 D C 2.018 178.099 176.300 -0.365 0.000 0.978 94 D CA 1.225 55.084 54.000 -0.233 0.000 0.833 94 D CB -0.317 40.405 40.800 -0.131 0.000 0.961 94 D HN 0.537 nan 8.370 nan 0.000 0.470 95 K N 0.223 120.453 120.400 -0.284 0.000 2.108 95 K HA 0.097 4.419 4.320 0.004 0.000 0.204 95 K C 2.232 178.679 176.600 -0.255 0.000 1.036 95 K CA 0.152 56.294 56.287 -0.240 0.000 0.965 95 K CB 0.131 32.550 32.500 -0.135 0.000 0.804 95 K HN -0.013 nan 8.250 nan 0.000 0.454 96 L N -0.327 120.791 121.223 -0.175 0.000 2.270 96 L HA 0.039 4.381 4.340 0.004 0.000 0.210 96 L C -0.030 176.933 176.870 0.155 0.000 1.104 96 L CA 0.603 55.431 54.840 -0.021 0.000 0.804 96 L CB -0.380 41.636 42.059 -0.071 0.000 0.937 96 L HN 0.438 nan 8.230 nan 0.000 0.450 97 H N -1.476 117.705 119.070 0.185 0.000 2.819 97 H HA -0.118 4.439 4.556 0.002 0.000 0.315 97 H C -0.052 175.461 175.328 0.308 0.000 1.242 97 H CA 0.123 56.337 56.048 0.276 0.000 1.157 97 H CB -1.218 28.675 29.762 0.218 0.000 1.451 97 H HN 0.143 nan 8.280 nan 0.000 0.430 98 V N 0.712 120.778 119.914 0.252 0.000 2.530 98 V HA 0.129 4.252 4.120 0.004 0.000 0.282 98 V C 0.690 176.754 176.094 -0.050 0.000 1.048 98 V CA -0.365 61.862 62.300 -0.121 0.000 0.997 98 V CB 1.372 32.867 31.823 -0.546 0.000 0.987 98 V HN 0.418 nan 8.190 nan 0.000 0.477 99 D N 7.541 127.889 120.400 -0.087 0.000 2.458 99 D HA 0.154 4.796 4.640 0.004 0.000 0.243 99 D C -1.648 174.443 176.300 -0.348 0.000 1.146 99 D CA -1.570 52.338 54.000 -0.153 0.000 0.877 99 D CB 1.842 42.599 40.800 -0.071 0.000 1.176 99 D HN 0.418 nan 8.370 nan 0.000 0.461 100 P HA -0.150 nan 4.420 nan 0.000 0.218 100 P C 1.006 178.259 177.300 -0.077 0.000 1.148 100 P CA 1.004 64.085 63.100 -0.032 0.000 0.822 100 P CB 0.279 32.083 31.700 0.172 0.000 0.784 101 E N -0.005 120.141 120.200 -0.090 0.000 2.160 101 E HA -0.187 4.166 4.350 0.004 0.000 0.195 101 E C 1.740 178.302 176.600 -0.063 0.000 0.991 101 E CA 1.280 57.655 56.400 -0.042 0.000 0.810 101 E CB -0.921 28.753 29.700 -0.043 0.000 0.742 101 E HN 0.110 nan 8.360 nan 0.000 0.466 102 N N -0.374 118.233 118.700 -0.156 0.000 2.244 102 N HA -0.128 4.614 4.740 0.004 0.000 0.183 102 N C 1.360 176.797 175.510 -0.123 0.000 1.016 102 N CA 0.949 53.914 53.050 -0.141 0.000 0.866 102 N CB -0.320 38.062 38.487 -0.176 0.000 0.980 102 N HN 0.238 nan 8.380 nan 0.000 0.430 103 F N 1.532 121.477 119.950 -0.007 0.000 2.186 103 F HA -0.007 4.520 4.527 0.001 0.000 0.299 103 F C 2.359 178.151 175.800 -0.013 0.000 1.090 103 F CA 0.695 58.674 58.000 -0.035 0.000 1.307 103 F CB -0.531 38.433 39.000 -0.060 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 R N 0.244 120.840 120.500 0.160 0.000 2.075 104 R HA -0.083 4.259 4.340 0.004 0.000 0.232 104 R C 2.221 178.548 176.300 0.045 0.000 1.126 104 R CA 1.216 57.375 56.100 0.097 0.000 0.963 104 R CB -0.714 29.628 30.300 0.070 0.000 0.858 104 R HN 0.285 nan 8.270 nan 0.000 0.435 105 L N 0.390 121.594 121.223 -0.031 0.000 2.046 105 L HA -0.189 4.153 4.340 0.004 0.000 0.208 105 L C 2.355 179.221 176.870 -0.007 0.000 1.077 105 L CA 0.718 55.472 54.840 -0.144 0.000 0.747 105 L CB -0.492 41.311 42.059 -0.426 0.000 0.896 105 L HN 0.192 nan 8.230 nan 0.000 0.432 106 L N 0.439 121.691 121.223 0.049 0.000 2.046 106 L HA -0.069 4.274 4.340 0.004 0.000 0.208 106 L C 2.392 179.323 176.870 0.102 0.000 1.077 106 L CA 2.137 57.034 54.840 0.094 0.000 0.747 106 L CB -1.229 40.908 42.059 0.130 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.502 108.371 108.800 0.122 0.000 2.491 107 G HA2 -0.360 3.602 3.960 0.004 0.000 0.218 107 G HA3 -0.360 3.602 3.960 0.004 0.000 0.218 107 G C 1.452 176.422 174.900 0.117 0.000 1.180 107 G CA 0.978 46.163 45.100 0.141 0.000 0.774 107 G HN 0.480 nan 8.290 nan 0.000 0.562 108 N N 0.457 119.221 118.700 0.107 0.000 2.069 108 N HA -0.117 4.626 4.740 0.004 0.000 0.191 108 N C 2.348 177.917 175.510 0.098 0.000 1.031 108 N CA 1.318 54.435 53.050 0.112 0.000 0.852 108 N CB -0.801 37.755 38.487 0.114 0.000 1.018 108 N HN 0.205 nan 8.380 nan 0.000 0.423 109 V N 1.585 121.559 119.914 0.101 0.000 2.332 109 V HA -0.203 3.920 4.120 0.004 0.000 0.248 109 V C 2.400 178.481 176.094 -0.022 0.000 1.055 109 V CA 1.191 63.526 62.300 0.058 0.000 1.038 109 V CB -0.612 31.259 31.823 0.080 0.000 0.651 109 V HN 0.206 nan 8.190 nan 0.000 0.450 110 L N -0.022 121.190 121.223 -0.018 0.000 2.042 110 L HA -0.128 4.214 4.340 0.004 0.000 0.210 110 L C 2.350 179.155 176.870 -0.108 0.000 1.076 110 L CA 1.869 56.659 54.840 -0.083 0.000 0.749 110 L CB -0.560 41.456 42.059 -0.071 0.000 0.893 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.344 118.561 119.914 -0.014 0.000 2.343 111 V HA -0.342 3.781 4.120 0.004 0.000 0.247 111 V C 2.644 178.677 176.094 -0.102 0.000 1.051 111 V CA 1.862 64.177 62.300 0.025 0.000 1.036 111 V CB -0.745 31.196 31.823 0.197 0.000 0.654 111 V HN 0.637 nan 8.190 nan 0.000 0.451 112 C N -0.591 118.674 119.300 -0.058 0.000 2.425 112 C HA -0.098 4.364 4.460 0.004 0.000 0.277 112 C C 2.739 177.621 174.990 -0.179 0.000 1.280 112 C CA 0.903 59.870 59.018 -0.084 0.000 1.744 112 C CB -0.780 26.944 27.740 -0.026 0.000 1.989 112 C HN 0.460 nan 8.230 nan 0.000 0.491 113 V N 0.981 120.751 119.914 -0.240 0.000 2.427 113 V HA -0.196 3.927 4.120 0.004 0.000 0.248 113 V C 2.240 178.114 176.094 -0.366 0.000 1.051 113 V CA 1.744 63.833 62.300 -0.352 0.000 1.048 113 V CB -0.582 31.015 31.823 -0.376 0.000 0.666 113 V HN 0.555 nan 8.190 nan 0.000 0.456 114 L N 0.132 121.079 121.223 -0.460 0.000 2.109 114 L HA -0.072 4.270 4.340 0.004 0.000 0.207 114 L C 2.776 179.171 176.870 -0.793 0.000 1.086 114 L CA 1.310 55.762 54.840 -0.646 0.000 0.760 114 L CB -0.907 40.856 42.059 -0.493 0.000 0.910 114 L HN 0.333 nan 8.230 nan 0.000 0.437 115 A N -0.288 121.883 122.820 -1.082 0.000 1.883 115 A HA -0.305 4.017 4.320 0.004 0.000 0.217 115 A C 2.336 179.775 177.584 -0.241 0.000 1.186 115 A CA 2.006 53.504 52.037 -0.897 0.000 0.624 115 A CB -1.007 17.744 19.000 -0.415 0.000 0.822 115 A HN 0.524 nan 8.150 nan 0.000 0.444 116 H N -1.286 117.610 119.070 -0.290 0.000 2.421 116 H HA -0.183 4.375 4.556 0.004 0.000 0.298 116 H C 1.547 176.788 175.328 -0.146 0.000 1.087 116 H CA 2.129 58.075 56.048 -0.170 0.000 1.330 116 H CB -0.228 29.436 29.762 -0.164 0.000 1.388 116 H HN 0.700 nan 8.280 nan 0.000 0.526 117 H N -1.460 117.492 119.070 -0.196 0.000 2.586 117 H HA 0.135 4.693 4.556 0.004 0.000 0.273 117 H C 0.113 175.215 175.328 -0.378 0.000 0.997 117 H CA 0.177 56.025 56.048 -0.334 0.000 1.177 117 H CB -0.011 29.445 29.762 -0.509 0.000 1.471 117 H HN 0.169 nan 8.280 nan 0.000 0.538 118 F N -2.131 117.759 119.950 -0.100 0.000 2.871 118 F HA 0.325 4.853 4.527 0.002 0.000 0.344 118 F C 1.978 177.774 175.800 -0.008 0.000 1.078 118 F CA 0.206 58.163 58.000 -0.072 0.000 1.149 118 F CB 0.121 39.133 39.000 0.019 0.000 1.087 118 F HN 0.249 nan 8.300 nan 0.000 0.557 119 G N 2.318 111.197 108.800 0.131 0.000 2.700 119 G HA2 -0.573 3.389 3.960 0.004 0.000 0.350 119 G HA3 -0.573 3.389 3.960 0.004 0.000 0.350 119 G C 1.410 176.412 174.900 0.170 0.000 1.250 119 G CA 1.675 46.837 45.100 0.103 0.000 0.978 119 G HN 0.445 nan 8.290 nan 0.000 0.551 120 K N 0.326 120.793 120.400 0.113 0.000 2.127 120 K HA -0.145 4.177 4.320 0.004 0.000 0.208 120 K C 2.115 178.783 176.600 0.114 0.000 1.047 120 K CA 2.552 58.898 56.287 0.097 0.000 0.927 120 K CB -0.322 32.212 32.500 0.056 0.000 0.716 120 K HN 0.436 nan 8.250 nan 0.000 0.450 121 E N -0.444 119.836 120.200 0.133 0.000 2.482 121 E HA -0.019 4.333 4.350 0.004 0.000 0.196 121 E C -0.530 176.148 176.600 0.130 0.000 1.047 121 E CA 0.078 56.528 56.400 0.084 0.000 0.869 121 E CB -0.280 29.425 29.700 0.009 0.000 0.836 121 E HN 0.372 nan 8.360 nan 0.000 0.520 122 F N 1.948 121.943 119.950 0.075 0.000 2.640 122 F HA 0.187 4.714 4.527 -0.000 0.000 0.354 122 F C 0.176 176.028 175.800 0.086 0.000 1.213 122 F CA -0.428 57.641 58.000 0.114 0.000 1.314 122 F CB -0.611 38.506 39.000 0.195 0.000 1.679 122 F HN -0.199 nan 8.300 nan 0.000 0.622 123 T N 1.226 115.710 114.554 -0.116 0.000 2.828 123 T HA 0.260 4.612 4.350 0.004 0.000 0.290 123 T C -1.621 172.947 174.700 -0.221 0.000 1.019 123 T CA -1.592 60.442 62.100 -0.110 0.000 1.031 123 T CB 1.260 70.092 68.868 -0.060 0.000 1.001 123 T HN 0.124 nan 8.240 nan 0.000 0.531 124 P HA -0.037 nan 4.420 nan 0.000 0.215 124 P C -1.474 175.755 177.300 -0.118 0.000 1.157 124 P CA 1.381 64.418 63.100 -0.106 0.000 0.874 124 P CB -1.229 30.445 31.700 -0.042 0.000 0.790 125 P HA -0.081 nan 4.420 nan 0.000 0.218 125 P C 1.614 178.857 177.300 -0.095 0.000 1.149 125 P CA 0.948 64.004 63.100 -0.073 0.000 0.817 125 P CB -0.409 31.260 31.700 -0.052 0.000 0.785 126 V N -0.056 119.768 119.914 -0.151 0.000 2.379 126 V HA -0.235 3.887 4.120 0.004 0.000 0.245 126 V C 2.741 178.735 176.094 -0.167 0.000 1.044 126 V CA 1.824 64.047 62.300 -0.128 0.000 1.036 126 V CB -1.189 30.552 31.823 -0.136 0.000 0.664 126 V HN 0.160 nan 8.190 nan 0.000 0.453 127 Q N -0.034 119.464 119.800 -0.503 0.000 2.124 127 Q HA -0.205 4.137 4.340 0.004 0.000 0.202 127 Q C 2.196 178.192 176.000 -0.007 0.000 0.977 127 Q CA 1.891 57.463 55.803 -0.386 0.000 0.850 127 Q CB -0.248 28.231 28.738 -0.432 0.000 0.901 127 Q HN 0.635 nan 8.270 nan 0.000 0.429 128 A N 0.609 123.404 122.820 -0.041 0.000 1.902 128 A HA -0.095 4.228 4.320 0.004 0.000 0.217 128 A C 2.244 179.844 177.584 0.026 0.000 1.181 128 A CA 1.595 53.638 52.037 0.010 0.000 0.623 128 A CB -0.875 18.120 19.000 -0.007 0.000 0.818 128 A HN 0.555 nan 8.150 nan 0.000 0.443 129 A N -1.576 121.240 122.820 -0.006 0.000 1.873 129 A HA -0.037 4.285 4.320 0.004 0.000 0.215 129 A C 2.090 179.637 177.584 -0.061 0.000 1.186 129 A CA 1.465 53.465 52.037 -0.061 0.000 0.616 129 A CB -0.803 18.115 19.000 -0.137 0.000 0.823 129 A HN 0.535 nan 8.150 nan 0.000 0.442 130 Y N -0.339 120.012 120.300 0.087 0.000 2.224 130 Y HA -0.217 4.333 4.550 0.001 0.000 0.289 130 Y C 2.725 178.722 175.900 0.162 0.000 1.146 130 Y CA 1.895 60.097 58.100 0.170 0.000 1.182 130 Y CB -0.298 38.341 38.460 0.298 0.000 0.983 130 Y HN 0.422 nan 8.280 nan 0.000 0.524 131 Q N 0.877 120.837 119.800 0.266 0.000 2.084 131 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 131 Q C 1.894 177.977 176.000 0.138 0.000 0.978 131 Q CA 1.860 57.780 55.803 0.195 0.000 0.844 131 Q CB -0.148 28.680 28.738 0.150 0.000 0.898 131 Q HN 0.324 nan 8.270 nan 0.000 0.426 132 K N -0.847 119.608 120.400 0.091 0.000 2.097 132 K HA -0.095 4.227 4.320 0.004 0.000 0.206 132 K C 2.038 178.668 176.600 0.049 0.000 1.049 132 K CA 1.380 57.700 56.287 0.054 0.000 0.933 132 K CB -0.150 32.365 32.500 0.024 0.000 0.717 132 K HN 0.086 nan 8.250 nan 0.000 0.442 133 V N 1.544 121.493 119.914 0.059 0.000 2.237 133 V HA -0.241 3.881 4.120 0.004 0.000 0.245 133 V C 2.469 178.643 176.094 0.134 0.000 1.046 133 V CA 2.010 64.351 62.300 0.067 0.000 1.007 133 V CB -0.601 31.263 31.823 0.070 0.000 0.638 133 V HN 0.255 nan 8.190 nan 0.000 0.445 134 V N -0.339 119.735 119.914 0.266 0.000 2.392 134 V HA -0.190 3.933 4.120 0.004 0.000 0.249 134 V C 2.436 178.601 176.094 0.119 0.000 1.059 134 V CA 2.114 64.575 62.300 0.268 0.000 1.051 134 V CB -1.399 30.601 31.823 0.294 0.000 0.658 134 V HN 0.399 nan 8.190 nan 0.000 0.455 135 A N 1.190 124.069 122.820 0.097 0.000 1.930 135 A HA 0.095 4.417 4.320 0.004 0.000 0.217 135 A C 2.403 179.998 177.584 0.018 0.000 1.175 135 A CA 1.850 53.924 52.037 0.063 0.000 0.627 135 A CB -1.482 17.558 19.000 0.066 0.000 0.815 135 A HN 0.737 nan 8.150 nan 0.000 0.443 136 G N -0.480 108.317 108.800 -0.004 0.000 2.421 136 G HA2 -0.119 3.843 3.960 0.004 0.000 0.216 136 G HA3 -0.119 3.843 3.960 0.004 0.000 0.216 136 G C 1.510 176.333 174.900 -0.129 0.000 1.171 136 G CA 1.269 46.343 45.100 -0.043 0.000 0.775 136 G HN 0.308 nan 8.290 nan 0.000 0.543 137 V N 1.545 121.327 119.914 -0.220 0.000 2.358 137 V HA -0.109 4.013 4.120 0.004 0.000 0.246 137 V C 3.329 179.139 176.094 -0.474 0.000 1.047 137 V CA 1.987 63.981 62.300 -0.511 0.000 1.035 137 V CB -0.845 30.602 31.823 -0.626 0.000 0.658 137 V HN 0.478 nan 8.190 nan 0.000 0.452 138 A N 0.265 122.952 122.820 -0.221 0.000 1.877 138 A HA -0.296 4.026 4.320 0.004 0.000 0.216 138 A C 2.228 179.753 177.584 -0.098 0.000 1.186 138 A CA 2.185 54.151 52.037 -0.118 0.000 0.620 138 A CB -0.865 18.184 19.000 0.082 0.000 0.822 138 A HN 0.625 nan 8.150 nan 0.000 0.443 139 N N 0.279 118.965 118.700 -0.024 0.000 2.120 139 N HA -0.145 4.597 4.740 0.004 0.000 0.188 139 N C 1.930 177.457 175.510 0.029 0.000 1.024 139 N CA 1.492 54.593 53.050 0.086 0.000 0.852 139 N CB -0.219 38.323 38.487 0.091 0.000 1.003 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 A N 1.186 123.938 122.820 -0.114 0.000 1.930 140 A HA -0.048 4.274 4.320 0.004 0.000 0.217 140 A C 2.321 179.766 177.584 -0.232 0.000 1.175 140 A CA 0.707 52.664 52.037 -0.134 0.000 0.627 140 A CB -0.601 18.329 19.000 -0.117 0.000 0.815 140 A HN 0.321 nan 8.150 nan 0.000 0.443 141 L N -0.876 120.043 121.223 -0.506 0.000 2.141 141 L HA -0.103 4.239 4.340 0.004 0.000 0.209 141 L C 2.655 179.149 176.870 -0.628 0.000 1.094 141 L CA 1.176 55.553 54.840 -0.771 0.000 0.763 141 L CB -0.169 41.050 42.059 -1.402 0.000 0.908 141 L HN 0.388 nan 8.230 nan 0.000 0.437 142 A N -2.218 120.401 122.820 -0.336 0.000 2.251 142 A HA -0.119 4.203 4.320 0.004 0.000 0.209 142 A C 1.792 179.098 177.584 -0.463 0.000 1.187 142 A CA 0.299 52.329 52.037 -0.010 0.000 0.823 142 A CB -0.748 18.467 19.000 0.360 0.000 0.846 142 A HN 0.460 nan 8.150 nan 0.000 0.486 143 H N 0.813 119.570 119.070 -0.521 0.000 2.353 143 H HA -0.138 4.419 4.556 0.001 0.000 0.298 143 H C 1.599 176.686 175.328 -0.402 0.000 1.103 143 H CA 2.102 57.835 56.048 -0.525 0.000 1.293 143 H CB 0.155 29.807 29.762 -0.184 0.000 1.372 143 H HN 0.181 nan 8.280 nan 0.000 0.501 144 K N -0.057 120.079 120.400 -0.440 0.000 2.360 144 K HA -0.117 4.205 4.320 0.004 0.000 0.201 144 K C 1.407 177.819 176.600 -0.313 0.000 1.046 144 K CA 0.876 56.926 56.287 -0.395 0.000 0.940 144 K CB -0.435 31.844 32.500 -0.368 0.000 0.748 144 K HN 0.511 nan 8.250 nan 0.000 0.465 145 Y N -0.522 119.648 120.300 -0.217 0.000 2.523 145 Y HA 0.084 4.641 4.550 0.011 0.000 0.279 145 Y C 0.852 176.773 175.900 0.035 0.000 1.139 145 Y CA -0.191 57.879 58.100 -0.050 0.000 1.296 145 Y CB -0.261 38.218 38.460 0.032 0.000 1.045 145 Y HN 0.162 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.098 119.070 0.047 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496