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 2rfl_1_E DATA FIRST_RESID 5 DATA SEQUENCE FPTRVYLLRH AKAAWAAPGE RDFDRGLNEA GFAEAEIIAD LAADRRYRPD DATA SEQUENCE LILSSTAARC RQTTQAWQRA FXXGIDIVYI DEXYNARSET YLSLIAAQTE DATA SEQUENCE VQSVXLVGHN PTXEATLEAX IGEDLLHAAL PSGFPTSGLA VLDQDXXXXX DATA SEQUENCE XXXRWRLIDF LAPG 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.837 175.800 0.062 0.000 0.967 5 F CA 0.000 58.017 58.000 0.028 0.000 1.383 5 F CB 0.000 39.012 39.000 0.021 0.000 1.145 6 P HA 0.313 nan 4.420 nan 0.000 0.274 6 P C 0.153 177.482 177.300 0.049 0.000 1.237 6 P CA 0.007 63.071 63.100 -0.060 0.000 0.793 6 P CB 1.595 33.274 31.700 -0.034 0.000 0.977 7 T N -2.491 111.993 114.554 -0.118 0.000 2.954 7 T HA 0.198 4.547 4.350 -0.002 0.000 0.252 7 T C 0.757 175.470 174.700 0.022 0.000 0.983 7 T CA -0.088 61.980 62.100 -0.055 0.000 0.941 7 T CB 0.071 68.885 68.868 -0.091 0.000 1.141 7 T HN 0.206 nan 8.240 nan 0.000 0.500 8 R N 1.580 122.040 120.500 -0.066 0.000 2.265 8 R HA 0.646 4.985 4.340 -0.002 0.000 0.319 8 R C -1.416 174.758 176.300 -0.210 0.000 1.006 8 R CA -0.348 55.666 56.100 -0.144 0.000 0.880 8 R CB 1.018 31.178 30.300 -0.232 0.000 1.077 8 R HN 0.182 nan 8.270 nan 0.000 0.454 9 V N 5.621 125.338 119.914 -0.328 0.000 2.680 9 V HA 0.432 4.551 4.120 -0.002 0.000 0.309 9 V C -1.043 174.618 176.094 -0.721 0.000 1.052 9 V CA -0.820 61.200 62.300 -0.466 0.000 0.908 9 V CB 1.668 33.192 31.823 -0.497 0.000 1.001 9 V HN 0.641 nan 8.190 nan 0.000 0.431 10 Y N 3.862 124.032 120.300 -0.216 0.000 2.341 10 Y HA 0.609 5.158 4.550 -0.002 0.000 0.337 10 Y C 0.056 175.820 175.900 -0.228 0.000 1.014 10 Y CA -0.818 57.143 58.100 -0.231 0.000 1.111 10 Y CB 1.291 39.601 38.460 -0.249 0.000 1.194 10 Y HN 0.361 nan 8.280 nan 0.000 0.462 11 L N 5.596 126.784 121.223 -0.058 0.000 2.277 11 L HA 0.344 4.683 4.340 -0.002 0.000 0.284 11 L C -1.015 175.884 176.870 0.048 0.000 1.028 11 L CA -0.694 54.145 54.840 -0.001 0.000 0.835 11 L CB 0.981 43.110 42.059 0.118 0.000 1.215 11 L HN 0.457 nan 8.230 nan 0.000 0.425 12 L N 5.262 126.437 121.223 -0.079 0.000 2.277 12 L HA 0.398 4.737 4.340 -0.002 0.000 0.284 12 L C 0.231 177.054 176.870 -0.079 0.000 1.028 12 L CA -0.224 54.556 54.840 -0.099 0.000 0.835 12 L CB 1.166 43.017 42.059 -0.346 0.000 1.215 12 L HN 0.531 nan 8.230 nan 0.000 0.425 13 R N 2.958 123.481 120.500 0.037 0.000 2.490 13 R HA 0.255 4.594 4.340 -0.002 0.000 0.280 13 R C -0.351 175.870 176.300 -0.131 0.000 1.077 13 R CA -0.321 55.690 56.100 -0.148 0.000 1.065 13 R CB 0.425 30.597 30.300 -0.214 0.000 1.003 13 R HN 0.804 nan 8.270 nan 0.000 0.470 14 H N 2.042 121.044 119.070 -0.113 0.000 2.929 14 H HA 0.252 4.807 4.556 -0.001 0.000 0.358 14 H C -0.018 175.293 175.328 -0.027 0.000 1.111 14 H CA -0.115 55.874 56.048 -0.099 0.000 1.409 14 H CB 0.367 30.020 29.762 -0.180 0.000 1.373 14 H HN 0.796 nan 8.280 nan 0.000 0.610 15 A N 2.451 125.350 122.820 0.132 0.000 2.325 15 A HA 0.146 4.465 4.320 -0.002 0.000 0.260 15 A C 0.397 178.056 177.584 0.125 0.000 1.133 15 A CA -0.501 51.588 52.037 0.087 0.000 0.801 15 A CB -0.005 19.022 19.000 0.046 0.000 1.092 15 A HN 0.854 nan 8.150 nan 0.000 0.504 16 K N 0.142 120.570 120.400 0.047 0.000 2.383 16 K HA 0.379 4.698 4.320 -0.002 0.000 0.286 16 K C -0.036 176.545 176.600 -0.031 0.000 1.051 16 K CA 0.181 56.490 56.287 0.037 0.000 0.974 16 K CB 0.267 32.773 32.500 0.010 0.000 0.968 16 K HN 0.713 nan 8.250 nan 0.000 0.475 17 A N 3.265 126.090 122.820 0.009 0.000 2.295 17 A HA 0.578 4.897 4.320 -0.002 0.000 0.318 17 A C -0.300 177.239 177.584 -0.075 0.000 1.134 17 A CA -0.542 51.455 52.037 -0.067 0.000 0.827 17 A CB 0.974 19.943 19.000 -0.053 0.000 1.136 17 A HN 0.876 nan 8.150 nan 0.000 0.493 18 A N 1.145 123.888 122.820 -0.127 0.000 2.555 18 A HA 0.393 4.712 4.320 -0.002 0.000 0.233 18 A C 0.276 177.872 177.584 0.021 0.000 1.060 18 A CA 0.165 52.110 52.037 -0.153 0.000 0.759 18 A CB -0.325 18.598 19.000 -0.129 0.000 0.995 18 A HN 1.430 nan 8.150 nan 0.000 0.506 19 W N 0.804 122.111 121.300 0.011 0.000 2.126 19 W HA 0.540 5.199 4.660 -0.002 0.000 0.346 19 W C 0.224 176.753 176.519 0.017 0.000 1.279 19 W CA -1.345 56.011 57.345 0.018 0.000 1.259 19 W CB -0.550 28.922 29.460 0.020 0.000 1.133 19 W HN 0.883 nan 8.180 nan 0.000 0.592 20 A N 2.078 125.081 122.820 0.305 0.000 2.409 20 A HA 0.673 4.992 4.320 -0.002 0.000 0.262 20 A C -0.086 177.576 177.584 0.130 0.000 1.113 20 A CA -0.275 51.868 52.037 0.176 0.000 0.790 20 A CB -0.321 18.743 19.000 0.107 0.000 1.046 20 A HN 1.185 nan 8.150 nan 0.000 0.496 21 A N 3.888 126.783 122.820 0.124 0.000 2.306 21 A HA 0.711 5.030 4.320 -0.002 0.000 0.314 21 A C -2.500 175.107 177.584 0.038 0.000 1.164 21 A CA -1.748 50.331 52.037 0.071 0.000 0.822 21 A CB -0.149 18.909 19.000 0.097 0.000 1.130 21 A HN 0.635 nan 8.150 nan 0.000 0.496 22 P HA 0.277 nan 4.420 nan 0.000 0.261 22 P C 0.973 178.285 177.300 0.019 0.000 1.183 22 P CA 1.852 64.957 63.100 0.008 0.000 0.761 22 P CB 0.597 32.292 31.700 -0.007 0.000 0.785 23 G N 1.758 110.570 108.800 0.021 0.000 2.194 23 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.236 23 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.236 23 G C 0.108 175.025 174.900 0.029 0.000 0.987 23 G CA -0.293 44.820 45.100 0.021 0.000 0.635 23 G HN 0.534 nan 8.290 nan 0.000 0.520 24 E N -0.181 120.043 120.200 0.039 0.000 2.280 24 E HA 0.661 5.010 4.350 -0.002 0.000 0.264 24 E C 0.467 177.103 176.600 0.059 0.000 1.064 24 E CA -0.810 55.620 56.400 0.049 0.000 0.900 24 E CB 0.690 30.425 29.700 0.058 0.000 1.123 24 E HN 0.243 nan 8.360 nan 0.000 0.418 25 R N 0.992 121.534 120.500 0.070 0.000 2.308 25 R HA 0.036 4.375 4.340 -0.002 0.000 0.305 25 R C 0.331 176.701 176.300 0.116 0.000 1.053 25 R CA 0.007 56.163 56.100 0.093 0.000 0.957 25 R CB 0.584 30.946 30.300 0.103 0.000 1.022 25 R HN 0.560 nan 8.270 nan 0.000 0.461 26 D N 2.334 122.818 120.400 0.141 0.000 2.149 26 D HA -0.256 4.383 4.640 -0.002 0.000 0.198 26 D C 1.192 177.581 176.300 0.148 0.000 0.990 26 D CA 1.272 55.366 54.000 0.156 0.000 0.839 26 D CB 0.049 40.973 40.800 0.206 0.000 0.948 26 D HN 0.599 nan 8.370 nan 0.000 0.460 27 F N 0.672 120.592 119.950 -0.051 0.000 2.307 27 F HA -0.112 4.416 4.527 0.000 0.000 0.301 27 F C 1.231 176.929 175.800 -0.169 0.000 1.076 27 F CA 1.201 59.035 58.000 -0.277 0.000 1.383 27 F CB 0.093 38.823 39.000 -0.450 0.000 1.055 27 F HN -0.079 nan 8.300 nan 0.000 0.526 28 D N 0.183 120.595 120.400 0.019 0.000 2.339 28 D HA 0.032 4.671 4.640 -0.002 0.000 0.217 28 D C 0.450 176.711 176.300 -0.065 0.000 1.050 28 D CA 0.198 54.172 54.000 -0.043 0.000 0.856 28 D CB -0.233 40.596 40.800 0.048 0.000 0.922 28 D HN 0.242 nan 8.370 nan 0.000 0.518 29 R N 1.016 121.480 120.500 -0.059 0.000 2.404 29 R HA 0.282 4.621 4.340 -0.002 0.000 0.315 29 R C 1.029 177.268 176.300 -0.102 0.000 1.032 29 R CA -0.074 56.000 56.100 -0.043 0.000 0.992 29 R CB 0.637 30.932 30.300 -0.008 0.000 0.959 29 R HN -0.008 nan 8.270 nan 0.000 0.428 30 G N 2.993 111.743 108.800 -0.084 0.000 2.553 30 G HA2 0.237 4.196 3.960 -0.002 0.000 0.278 30 G HA3 0.237 4.196 3.960 -0.002 0.000 0.278 30 G C -0.032 174.726 174.900 -0.237 0.000 1.349 30 G CA -0.774 44.247 45.100 -0.131 0.000 1.037 30 G HN 0.378 nan 8.290 nan 0.000 0.508 31 L N 0.289 121.227 121.223 -0.474 0.000 2.399 31 L HA 0.272 4.611 4.340 -0.002 0.000 0.266 31 L C 0.922 177.449 176.870 -0.572 0.000 1.114 31 L CA -0.644 53.788 54.840 -0.680 0.000 0.804 31 L CB 0.916 42.235 42.059 -1.233 0.000 1.146 31 L HN 0.825 nan 8.230 nan 0.000 0.451 32 N N -0.208 118.273 118.700 -0.366 0.000 2.491 32 N HA 0.174 4.913 4.740 -0.002 0.000 0.279 32 N C 0.190 175.653 175.510 -0.079 0.000 1.236 32 N CA -0.882 52.044 53.050 -0.207 0.000 0.982 32 N CB 1.225 39.569 38.487 -0.239 0.000 1.194 32 N HN 0.560 nan 8.380 nan 0.000 0.582 33 E N -0.216 120.005 120.200 0.035 0.000 2.118 33 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 33 E C 1.959 178.615 176.600 0.094 0.000 0.992 33 E CA 1.558 58.044 56.400 0.144 0.000 0.804 33 E CB -0.275 29.468 29.700 0.071 0.000 0.741 33 E HN 0.699 nan 8.360 nan 0.000 0.458 34 A N 1.434 124.261 122.820 0.012 0.000 1.902 34 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 34 A C 2.471 180.062 177.584 0.012 0.000 1.181 34 A CA 1.693 53.736 52.037 0.010 0.000 0.623 34 A CB -1.164 17.828 19.000 -0.014 0.000 0.818 34 A HN 0.357 nan 8.150 nan 0.000 0.443 35 G N -1.060 107.714 108.800 -0.043 0.000 2.446 35 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 35 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 35 G C 1.344 176.220 174.900 -0.039 0.000 1.168 35 G CA 1.171 46.225 45.100 -0.076 0.000 0.771 35 G HN 0.379 nan 8.290 nan 0.000 0.551 36 F N 1.863 121.821 119.950 0.014 0.000 2.095 36 F HA 0.011 4.536 4.527 -0.002 0.000 0.298 36 F C 3.068 178.878 175.800 0.016 0.000 1.104 36 F CA 0.812 58.821 58.000 0.016 0.000 1.232 36 F CB -0.772 38.227 39.000 -0.002 0.000 0.987 36 F HN 0.253 nan 8.300 nan 0.000 0.475 37 A N -0.266 122.674 122.820 0.200 0.000 1.865 37 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 37 A C 2.175 179.808 177.584 0.082 0.000 1.191 37 A CA 1.933 54.034 52.037 0.107 0.000 0.623 37 A CB -0.977 18.065 19.000 0.071 0.000 0.826 37 A HN 0.425 nan 8.150 nan 0.000 0.444 38 E N -0.446 119.801 120.200 0.077 0.000 2.065 38 E HA -0.227 4.122 4.350 -0.002 0.000 0.201 38 E C 2.376 179.036 176.600 0.100 0.000 1.016 38 E CA 1.179 57.624 56.400 0.076 0.000 0.818 38 E CB -0.365 29.378 29.700 0.071 0.000 0.749 38 E HN 0.610 nan 8.360 nan 0.000 0.453 39 A N 1.414 124.311 122.820 0.128 0.000 1.852 39 A HA -0.355 3.964 4.320 -0.002 0.000 0.217 39 A C 2.105 179.760 177.584 0.119 0.000 1.215 39 A CA 2.181 54.327 52.037 0.181 0.000 0.641 39 A CB -0.927 18.200 19.000 0.211 0.000 0.838 39 A HN 0.397 nan 8.150 nan 0.000 0.450 40 E N -0.562 119.688 120.200 0.084 0.000 2.070 40 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 40 E C 1.930 178.495 176.600 -0.058 0.000 1.004 40 E CA 1.619 58.018 56.400 -0.001 0.000 0.805 40 E CB -0.267 29.442 29.700 0.014 0.000 0.744 40 E HN 0.644 nan 8.360 nan 0.000 0.451 41 I N 0.876 121.434 120.570 -0.019 0.000 2.226 41 I HA -0.289 3.879 4.170 -0.002 0.000 0.245 41 I C 2.262 178.341 176.117 -0.064 0.000 1.100 41 I CA 0.736 62.013 61.300 -0.039 0.000 1.374 41 I CB -0.132 37.864 38.000 -0.008 0.000 1.057 41 I HN 0.264 nan 8.210 nan 0.000 0.413 42 I N 0.572 121.130 120.570 -0.020 0.000 2.286 42 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 42 I C 2.842 178.838 176.117 -0.202 0.000 1.104 42 I CA 1.418 62.712 61.300 -0.009 0.000 1.397 42 I CB -1.546 36.532 38.000 0.129 0.000 1.072 42 I HN 0.173 nan 8.210 nan 0.000 0.417 43 A N 1.460 124.049 122.820 -0.384 0.000 1.903 43 A HA -0.313 4.005 4.320 -0.002 0.000 0.219 43 A C 2.186 179.329 177.584 -0.736 0.000 1.191 43 A CA 2.418 53.838 52.037 -1.029 0.000 0.638 43 A CB -0.950 17.498 19.000 -0.920 0.000 0.823 43 A HN 0.613 nan 8.150 nan 0.000 0.451 44 D N -0.249 119.889 120.400 -0.436 0.000 2.092 44 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 44 D C 1.892 177.992 176.300 -0.334 0.000 0.994 44 D CA 1.828 55.612 54.000 -0.359 0.000 0.828 44 D CB -0.504 40.160 40.800 -0.227 0.000 0.963 44 D HN 0.251 nan 8.370 nan 0.000 0.450 45 L N 1.577 122.655 121.223 -0.243 0.000 2.013 45 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 45 L C 2.595 179.336 176.870 -0.214 0.000 1.073 45 L CA 2.346 57.079 54.840 -0.178 0.000 0.753 45 L CB -1.434 40.572 42.059 -0.089 0.000 0.890 45 L HN 0.203 nan 8.230 nan 0.000 0.432 46 A N -1.276 121.402 122.820 -0.236 0.000 2.070 46 A HA 0.006 4.325 4.320 -0.002 0.000 0.220 46 A C 2.340 179.770 177.584 -0.257 0.000 1.159 46 A CA 1.537 53.480 52.037 -0.156 0.000 0.656 46 A CB -0.790 18.158 19.000 -0.086 0.000 0.800 46 A HN 0.555 nan 8.150 nan 0.000 0.453 47 A N -0.036 122.457 122.820 -0.545 0.000 1.975 47 A HA 0.008 4.326 4.320 -0.002 0.000 0.215 47 A C 1.622 178.959 177.584 -0.411 0.000 1.170 47 A CA 1.298 52.859 52.037 -0.793 0.000 0.656 47 A CB -0.297 18.005 19.000 -1.164 0.000 0.821 47 A HN 0.406 nan 8.150 nan 0.000 0.449 48 D N 0.577 120.779 120.400 -0.329 0.000 2.149 48 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 48 D C 1.524 177.682 176.300 -0.236 0.000 0.990 48 D CA 1.084 54.943 54.000 -0.235 0.000 0.839 48 D CB -0.311 40.372 40.800 -0.195 0.000 0.948 48 D HN 0.464 nan 8.370 nan 0.000 0.460 49 R N 0.508 120.803 120.500 -0.342 0.000 2.356 49 R HA 0.217 4.556 4.340 -0.002 0.000 0.234 49 R C 0.086 176.065 176.300 -0.536 0.000 0.929 49 R CA -0.203 55.581 56.100 -0.526 0.000 1.084 49 R CB 0.407 30.224 30.300 -0.804 0.000 1.105 49 R HN 0.001 nan 8.270 nan 0.000 0.515 50 R N -0.395 119.993 120.500 -0.187 0.000 3.878 50 R HA -0.165 4.174 4.340 -0.002 0.000 0.330 50 R C -0.907 175.585 176.300 0.320 0.000 1.186 50 R CA 0.743 56.892 56.100 0.083 0.000 0.885 50 R CB -2.670 27.665 30.300 0.058 0.000 1.377 50 R HN 0.269 nan 8.270 nan 0.000 0.523 51 Y N 1.470 121.951 120.300 0.302 0.000 2.851 51 Y HA 0.215 4.764 4.550 -0.002 0.000 0.369 51 Y C 1.346 177.201 175.900 -0.075 0.000 1.226 51 Y CA -0.889 57.351 58.100 0.234 0.000 1.949 51 Y CB -0.154 38.477 38.460 0.285 0.000 2.059 51 Y HN -0.022 nan 8.280 nan 0.000 0.420 52 R N 3.678 124.156 120.500 -0.036 0.000 2.198 52 R HA 0.318 4.657 4.340 -0.002 0.000 0.339 52 R C -2.867 173.226 176.300 -0.344 0.000 1.020 52 R CA -1.601 54.116 56.100 -0.638 0.000 0.864 52 R CB 0.738 30.785 30.300 -0.421 0.000 1.105 52 R HN 0.126 nan 8.270 nan 0.000 0.463 53 P HA 0.163 nan 4.420 nan 0.000 0.282 53 P C -0.534 176.690 177.300 -0.128 0.000 1.249 53 P CA -0.428 62.572 63.100 -0.166 0.000 0.806 53 P CB 1.174 32.737 31.700 -0.228 0.000 0.984 54 D N 0.358 120.728 120.400 -0.050 0.000 2.078 54 D HA -0.065 4.574 4.640 -0.002 0.000 0.193 54 D C 0.562 176.820 176.300 -0.069 0.000 0.990 54 D CA 1.583 55.552 54.000 -0.052 0.000 0.827 54 D CB -0.186 40.595 40.800 -0.032 0.000 0.975 54 D HN 0.213 nan 8.370 nan 0.000 0.451 55 L N 0.137 121.317 121.223 -0.071 0.000 2.362 55 L HA 0.454 4.793 4.340 -0.002 0.000 0.271 55 L C -1.178 175.617 176.870 -0.126 0.000 1.002 55 L CA -0.535 54.253 54.840 -0.088 0.000 0.818 55 L CB 1.860 43.879 42.059 -0.067 0.000 1.298 55 L HN -0.149 nan 8.230 nan 0.000 0.420 56 I N 5.691 126.162 120.570 -0.164 0.000 2.406 56 I HA 0.412 4.581 4.170 -0.002 0.000 0.290 56 I C -1.065 174.897 176.117 -0.258 0.000 0.999 56 I CA -0.563 60.602 61.300 -0.224 0.000 1.124 56 I CB 1.698 39.545 38.000 -0.255 0.000 1.289 56 I HN 0.442 nan 8.210 nan 0.000 0.441 57 L N 5.607 126.673 121.223 -0.262 0.000 2.343 57 L HA 0.537 4.876 4.340 -0.002 0.000 0.278 57 L C -0.283 176.414 176.870 -0.289 0.000 0.996 57 L CA -0.286 54.395 54.840 -0.264 0.000 0.831 57 L CB 1.868 43.803 42.059 -0.208 0.000 1.232 57 L HN 0.585 nan 8.230 nan 0.000 0.413 58 S N 1.752 117.276 115.700 -0.294 0.000 2.536 58 S HA 0.491 4.960 4.470 -0.002 0.000 0.287 58 S C -0.442 174.153 174.600 -0.009 0.000 1.101 58 S CA -0.496 57.584 58.200 -0.200 0.000 0.950 58 S CB 2.081 65.135 63.200 -0.244 0.000 1.056 58 S HN 0.575 nan 8.310 nan 0.000 0.481 59 S N 1.916 117.663 115.700 0.078 0.000 2.563 59 S HA 0.146 4.615 4.470 -0.002 0.000 0.284 59 S C 1.501 176.258 174.600 0.263 0.000 1.331 59 S CA 0.503 58.848 58.200 0.241 0.000 1.047 59 S CB 0.254 63.709 63.200 0.425 0.000 0.859 59 S HN 1.008 nan 8.310 nan 0.000 0.514 60 T N 2.112 116.818 114.554 0.253 0.000 3.088 60 T HA 0.336 4.685 4.350 -0.002 0.000 0.259 60 T C 0.776 175.271 174.700 -0.341 0.000 1.122 60 T CA 0.268 62.440 62.100 0.121 0.000 1.095 60 T CB -0.424 68.625 68.868 0.302 0.000 0.930 60 T HN 0.891 nan 8.240 nan 0.000 0.508 61 A N 1.236 123.784 122.820 -0.454 0.000 2.567 61 A HA 0.612 4.931 4.320 -0.002 0.000 0.240 61 A C 1.981 179.227 177.584 -0.563 0.000 1.053 61 A CA 0.227 51.701 52.037 -0.938 0.000 0.755 61 A CB -0.392 18.442 19.000 -0.277 0.000 0.978 61 A HN 0.602 nan 8.150 nan 0.000 0.507 62 A N 3.085 125.522 122.820 -0.638 0.000 1.940 62 A HA -0.293 4.026 4.320 -0.002 0.000 0.221 62 A C 2.178 179.633 177.584 -0.216 0.000 1.190 62 A CA 2.268 54.098 52.037 -0.346 0.000 0.647 62 A CB -0.582 18.258 19.000 -0.267 0.000 0.821 62 A HN 1.020 nan 8.150 nan 0.000 0.457 63 R N -1.106 119.251 120.500 -0.239 0.000 2.090 63 R HA -0.067 4.272 4.340 -0.002 0.000 0.228 63 R C 2.135 178.343 176.300 -0.153 0.000 1.110 63 R CA 1.510 57.476 56.100 -0.223 0.000 0.973 63 R CB -1.190 28.913 30.300 -0.330 0.000 0.869 63 R HN 0.462 nan 8.270 nan 0.000 0.440 64 C N 1.205 120.412 119.300 -0.155 0.000 2.462 64 C HA 0.062 4.521 4.460 -0.002 0.000 0.278 64 C C 2.710 177.711 174.990 0.019 0.000 1.253 64 C CA 0.668 59.651 59.018 -0.059 0.000 1.713 64 C CB -0.868 26.847 27.740 -0.043 0.000 2.049 64 C HN 0.522 nan 8.230 nan 0.000 0.477 65 R N 0.788 121.307 120.500 0.033 0.000 2.112 65 R HA -0.237 4.102 4.340 -0.002 0.000 0.242 65 R C 2.254 178.609 176.300 0.092 0.000 1.137 65 R CA 1.939 58.095 56.100 0.093 0.000 0.944 65 R CB -0.505 29.749 30.300 -0.075 0.000 0.857 65 R HN 0.698 nan 8.270 nan 0.000 0.435 66 Q N -0.606 119.226 119.800 0.054 0.000 2.224 66 Q HA -0.075 4.264 4.340 -0.002 0.000 0.203 66 Q C 1.919 178.012 176.000 0.156 0.000 0.970 66 Q CA 1.562 57.441 55.803 0.127 0.000 0.865 66 Q CB 0.049 28.872 28.738 0.143 0.000 0.922 66 Q HN 0.345 nan 8.270 nan 0.000 0.445 67 T N 0.237 114.854 114.554 0.105 0.000 2.857 67 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 67 T C 1.930 176.744 174.700 0.190 0.000 1.048 67 T CA 1.516 63.701 62.100 0.142 0.000 1.139 67 T CB -0.235 68.680 68.868 0.078 0.000 0.874 67 T HN 0.281 nan 8.240 nan 0.000 0.455 68 T N 2.368 116.990 114.554 0.112 0.000 2.821 68 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 68 T C 2.148 176.976 174.700 0.214 0.000 1.046 68 T CA 1.005 63.169 62.100 0.108 0.000 1.139 68 T CB -0.219 68.695 68.868 0.078 0.000 0.871 68 T HN 0.487 nan 8.240 nan 0.000 0.454 69 Q N 0.711 120.634 119.800 0.204 0.000 2.084 69 Q HA -0.025 4.314 4.340 -0.002 0.000 0.202 69 Q C 2.745 178.867 176.000 0.203 0.000 0.978 69 Q CA 1.378 57.292 55.803 0.185 0.000 0.844 69 Q CB -0.328 28.499 28.738 0.148 0.000 0.898 69 Q HN 0.542 nan 8.270 nan 0.000 0.426 70 A N 0.442 123.409 122.820 0.245 0.000 1.908 70 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 70 A C 1.557 179.257 177.584 0.193 0.000 1.181 70 A CA 1.315 53.473 52.037 0.201 0.000 0.627 70 A CB -0.972 18.159 19.000 0.218 0.000 0.818 70 A HN 0.472 nan 8.150 nan 0.000 0.445 71 W N -0.197 121.157 121.300 0.091 0.000 2.358 71 W HA -0.136 4.523 4.660 -0.002 0.000 0.303 71 W C 2.635 179.264 176.519 0.184 0.000 1.208 71 W CA 1.500 58.932 57.345 0.145 0.000 1.274 71 W CB -0.766 28.751 29.460 0.095 0.000 1.138 71 W HN 0.435 nan 8.180 nan 0.000 0.515 72 Q N -0.248 119.748 119.800 0.326 0.000 2.133 72 Q HA -0.280 4.059 4.340 -0.002 0.000 0.208 72 Q C 2.330 178.421 176.000 0.152 0.000 0.991 72 Q CA 2.104 58.032 55.803 0.208 0.000 0.867 72 Q CB -0.339 28.493 28.738 0.156 0.000 0.911 72 Q HN 0.256 nan 8.270 nan 0.000 0.417 73 R N -0.582 119.982 120.500 0.107 0.000 2.073 73 R HA -0.078 4.261 4.340 -0.002 0.000 0.229 73 R C 2.113 178.404 176.300 -0.015 0.000 1.120 73 R CA 1.074 57.198 56.100 0.039 0.000 0.967 73 R CB -0.149 30.165 30.300 0.024 0.000 0.862 73 R HN 0.249 nan 8.270 nan 0.000 0.436 74 A N 0.342 123.127 122.820 -0.058 0.000 1.873 74 A HA -0.029 4.290 4.320 -0.002 0.000 0.215 74 A C 0.749 178.146 177.584 -0.310 0.000 1.186 74 A CA 0.895 52.788 52.037 -0.240 0.000 0.616 74 A CB -0.359 18.391 19.000 -0.416 0.000 0.823 74 A HN 0.191 nan 8.150 nan 0.000 0.442 79 I N 1.756 122.324 120.570 -0.003 0.000 2.396 79 I HA 0.304 4.473 4.170 -0.002 0.000 0.292 79 I C -0.592 175.505 176.117 -0.034 0.000 0.999 79 I CA -0.774 60.502 61.300 -0.041 0.000 1.310 79 I CB 1.399 39.354 38.000 -0.076 0.000 1.404 79 I HN -0.130 nan 8.210 nan 0.000 0.496 80 D N 7.040 127.413 120.400 -0.044 0.000 2.363 80 D HA 0.259 4.898 4.640 -0.002 0.000 0.263 80 D C -0.539 175.706 176.300 -0.091 0.000 1.258 80 D CA 0.342 54.312 54.000 -0.049 0.000 0.907 80 D CB 0.276 41.053 40.800 -0.038 0.000 1.107 80 D HN 0.318 nan 8.370 nan 0.000 0.495 81 I N 4.028 124.537 120.570 -0.102 0.000 2.382 81 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 81 I C -0.539 175.428 176.117 -0.251 0.000 1.002 81 I CA -0.904 60.275 61.300 -0.201 0.000 1.135 81 I CB 1.902 39.804 38.000 -0.162 0.000 1.288 81 I HN 0.011 nan 8.210 nan 0.000 0.448 82 V N 6.685 126.394 119.914 -0.341 0.000 2.588 82 V HA 0.397 4.516 4.120 -0.002 0.000 0.304 82 V C -1.047 174.813 176.094 -0.390 0.000 1.042 82 V CA -0.737 61.420 62.300 -0.239 0.000 0.877 82 V CB 1.974 33.729 31.823 -0.113 0.000 0.996 82 V HN 0.382 nan 8.190 nan 0.000 0.425 83 Y N 4.798 125.095 120.300 -0.006 0.000 2.328 83 Y HA 0.700 5.249 4.550 -0.002 0.000 0.337 83 Y C -0.148 175.766 175.900 0.023 0.000 1.008 83 Y CA -0.737 57.367 58.100 0.007 0.000 1.129 83 Y CB 1.445 39.917 38.460 0.019 0.000 1.185 83 Y HN 0.442 nan 8.280 nan 0.000 0.476 84 I N 2.755 123.407 120.570 0.137 0.000 2.410 84 I HA 0.248 4.417 4.170 -0.002 0.000 0.286 84 I C 0.571 176.793 176.117 0.174 0.000 1.009 84 I CA -0.421 60.950 61.300 0.118 0.000 1.111 84 I CB 1.401 39.435 38.000 0.056 0.000 1.262 84 I HN 0.603 nan 8.210 nan 0.000 0.443 85 D N 3.144 123.652 120.400 0.179 0.000 2.182 85 D HA -0.100 4.539 4.640 -0.002 0.000 0.201 85 D C 0.909 177.353 176.300 0.241 0.000 0.986 85 D CA 1.346 55.478 54.000 0.221 0.000 0.847 85 D CB 0.488 41.368 40.800 0.133 0.000 0.942 85 D HN 0.509 nan 8.370 nan 0.000 0.467 89 N N 2.603 120.920 118.700 -0.638 0.000 2.610 89 N HA -0.097 4.642 4.740 -0.002 0.000 0.271 89 N C -0.795 174.594 175.510 -0.203 0.000 1.146 89 N CA 1.379 54.145 53.050 -0.472 0.000 0.711 89 N CB -0.902 37.239 38.487 -0.576 0.000 0.883 89 N HN 0.942 nan 8.380 nan 0.000 0.548 90 A N 0.990 123.725 122.820 -0.141 0.000 2.344 90 A HA 0.835 5.154 4.320 -0.002 0.000 0.307 90 A C 0.313 177.793 177.584 -0.174 0.000 1.151 90 A CA -0.729 51.253 52.037 -0.092 0.000 0.842 90 A CB 1.450 20.473 19.000 0.037 0.000 1.350 90 A HN 0.319 nan 8.150 nan 0.000 0.459 91 R N -0.035 120.381 120.500 -0.139 0.000 2.532 91 R HA 0.361 4.700 4.340 -0.002 0.000 0.272 91 R C 1.448 177.611 176.300 -0.229 0.000 1.032 91 R CA 0.300 56.307 56.100 -0.156 0.000 1.089 91 R CB 1.128 31.377 30.300 -0.085 0.000 1.098 91 R HN 0.888 nan 8.270 nan 0.000 0.526 92 S N 0.767 116.334 115.700 -0.222 0.000 2.419 92 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 92 S C 1.299 175.842 174.600 -0.094 0.000 1.016 92 S CA 1.333 59.400 58.200 -0.222 0.000 0.974 92 S CB -0.120 62.986 63.200 -0.156 0.000 0.786 92 S HN 0.648 nan 8.310 nan 0.000 0.492 93 E N 0.439 120.605 120.200 -0.056 0.000 2.118 93 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 93 E C 2.022 178.642 176.600 0.033 0.000 0.992 93 E CA 1.637 58.033 56.400 -0.006 0.000 0.804 93 E CB -0.377 29.319 29.700 -0.006 0.000 0.741 93 E HN 0.610 nan 8.360 nan 0.000 0.458 94 T N 0.086 114.667 114.554 0.045 0.000 2.788 94 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 94 T C 1.324 176.163 174.700 0.231 0.000 1.044 94 T CA 0.984 63.159 62.100 0.124 0.000 1.139 94 T CB -0.187 68.761 68.868 0.134 0.000 0.867 94 T HN 0.180 nan 8.240 nan 0.000 0.454 95 Y N 1.285 121.568 120.300 -0.030 0.000 2.153 95 Y HA 0.100 4.649 4.550 -0.002 0.000 0.289 95 Y C 2.389 178.256 175.900 -0.055 0.000 1.127 95 Y CA -0.308 57.763 58.100 -0.047 0.000 1.131 95 Y CB -1.111 37.310 38.460 -0.066 0.000 0.995 95 Y HN 0.106 nan 8.280 nan 0.000 0.505 96 L N -0.864 120.429 121.223 0.116 0.000 2.021 96 L HA -0.331 4.008 4.340 -0.002 0.000 0.215 96 L C 2.418 179.316 176.870 0.048 0.000 1.074 96 L CA 2.041 56.908 54.840 0.045 0.000 0.760 96 L CB -1.222 40.857 42.059 0.033 0.000 0.889 96 L HN 0.219 nan 8.230 nan 0.000 0.433 97 S N -0.021 115.714 115.700 0.058 0.000 2.353 97 S HA -0.184 4.285 4.470 -0.002 0.000 0.222 97 S C 2.020 176.642 174.600 0.038 0.000 1.035 97 S CA 1.277 59.506 58.200 0.049 0.000 1.025 97 S CB -0.303 62.927 63.200 0.050 0.000 0.902 97 S HN 0.295 nan 8.310 nan 0.000 0.440 98 L N 0.723 121.965 121.223 0.031 0.000 2.043 98 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 98 L C 2.209 179.069 176.870 -0.017 0.000 1.075 98 L CA 1.286 56.124 54.840 -0.003 0.000 0.752 98 L CB -0.557 41.478 42.059 -0.038 0.000 0.891 98 L HN 0.337 nan 8.230 nan 0.000 0.432 99 I N -0.557 120.001 120.570 -0.020 0.000 2.233 99 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 99 I C 2.788 178.929 176.117 0.040 0.000 1.093 99 I CA 1.100 62.389 61.300 -0.019 0.000 1.380 99 I CB -0.432 37.535 38.000 -0.055 0.000 1.067 99 I HN 0.176 nan 8.210 nan 0.000 0.413 100 A N 0.780 123.636 122.820 0.060 0.000 1.908 100 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 100 A C 2.498 180.125 177.584 0.071 0.000 1.181 100 A CA 1.867 53.957 52.037 0.089 0.000 0.627 100 A CB -0.870 18.182 19.000 0.087 0.000 0.818 100 A HN 0.442 nan 8.150 nan 0.000 0.445 101 A N -1.042 121.808 122.820 0.049 0.000 2.070 101 A HA -0.082 4.237 4.320 -0.002 0.000 0.220 101 A C 1.172 178.783 177.584 0.045 0.000 1.159 101 A CA 1.088 53.150 52.037 0.042 0.000 0.656 101 A CB -0.265 18.753 19.000 0.029 0.000 0.800 101 A HN 0.449 nan 8.150 nan 0.000 0.453 102 Q N 0.977 120.805 119.800 0.047 0.000 3.184 102 Q HA 0.114 4.453 4.340 -0.002 0.000 0.288 102 Q C 1.082 177.138 176.000 0.094 0.000 1.412 102 Q CA 0.765 56.599 55.803 0.050 0.000 0.991 102 Q CB -1.041 27.711 28.738 0.024 0.000 1.688 102 Q HN 0.697 nan 8.270 nan 0.000 0.554 103 T N -2.813 111.799 114.554 0.096 0.000 2.995 103 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 103 T C 0.840 175.645 174.700 0.175 0.000 1.091 103 T CA 0.703 62.878 62.100 0.124 0.000 1.128 103 T CB 0.290 69.200 68.868 0.071 0.000 0.891 103 T HN 0.156 nan 8.240 nan 0.000 0.492 104 E N 0.922 121.221 120.200 0.166 0.000 2.685 104 E HA 0.349 4.698 4.350 -0.002 0.000 0.208 104 E C -0.924 175.853 176.600 0.295 0.000 0.996 104 E CA -0.118 56.407 56.400 0.208 0.000 1.054 104 E CB 1.185 30.938 29.700 0.088 0.000 1.075 104 E HN 0.313 nan 8.360 nan 0.000 0.460 105 V N 1.692 121.772 119.914 0.277 0.000 2.409 105 V HA 0.159 4.278 4.120 -0.002 0.000 0.291 105 V C 1.309 177.348 176.094 -0.091 0.000 1.020 105 V CA -0.392 61.976 62.300 0.114 0.000 0.848 105 V CB 2.225 34.071 31.823 0.038 0.000 0.990 105 V HN 0.148 nan 8.190 nan 0.000 0.430 106 Q N 2.643 122.270 119.800 -0.289 0.000 1.994 106 Q HA -0.036 4.303 4.340 -0.002 0.000 0.198 106 Q C 1.025 176.754 176.000 -0.453 0.000 0.976 106 Q CA 1.522 56.825 55.803 -0.834 0.000 0.828 106 Q CB 0.362 28.758 28.738 -0.570 0.000 0.894 106 Q HN 0.822 nan 8.270 nan 0.000 0.432 107 S N 0.024 115.606 115.700 -0.196 0.000 2.454 107 S HA 0.587 5.056 4.470 -0.002 0.000 0.306 107 S C -0.529 174.062 174.600 -0.016 0.000 1.100 107 S CA -0.745 57.411 58.200 -0.073 0.000 1.087 107 S CB 1.946 65.181 63.200 0.058 0.000 1.019 107 S HN 0.210 nan 8.310 nan 0.000 0.480 111 V N 1.896 121.622 119.914 -0.313 0.000 2.347 111 V HA 0.947 5.066 4.120 -0.002 0.000 0.280 111 V C 0.525 176.503 176.094 -0.192 0.000 1.021 111 V CA 0.098 62.246 62.300 -0.253 0.000 0.847 111 V CB 0.989 32.667 31.823 -0.242 0.000 0.990 111 V HN 0.966 nan 8.190 nan 0.000 0.444 112 G N 3.489 112.206 108.800 -0.137 0.000 2.664 112 G HA2 0.477 4.436 3.960 -0.002 0.000 0.303 112 G HA3 0.477 4.436 3.960 -0.002 0.000 0.303 112 G C -1.440 173.420 174.900 -0.067 0.000 1.243 112 G CA -0.658 44.443 45.100 0.001 0.000 0.826 112 G HN 0.572 nan 8.290 nan 0.000 0.498 113 H N 0.395 119.614 119.070 0.248 0.000 2.529 113 H HA 0.434 4.989 4.556 -0.001 0.000 0.348 113 H C -0.389 174.911 175.328 -0.046 0.000 1.152 113 H CA -0.708 55.436 56.048 0.160 0.000 1.202 113 H CB 1.803 31.669 29.762 0.174 0.000 1.562 113 H HN 0.242 nan 8.280 nan 0.000 0.515 114 N N 2.153 120.847 118.700 -0.010 0.000 2.503 114 N HA 0.064 4.803 4.740 -0.002 0.000 0.267 114 N C -1.506 173.992 175.510 -0.020 0.000 1.214 114 N CA -1.513 51.490 53.050 -0.079 0.000 0.959 114 N CB 0.767 39.203 38.487 -0.085 0.000 1.142 114 N HN 0.442 nan 8.380 nan 0.000 0.455 115 P HA 0.048 nan 4.420 nan 0.000 0.240 115 P C 0.001 177.198 177.300 -0.172 0.000 1.190 115 P CA 0.469 63.509 63.100 -0.100 0.000 0.781 115 P CB 0.110 31.765 31.700 -0.075 0.000 0.931 119 A N 0.448 123.230 122.820 -0.063 0.000 2.123 119 A HA 0.063 4.382 4.320 -0.002 0.000 0.214 119 A C 1.912 179.464 177.584 -0.053 0.000 1.152 119 A CA 1.483 53.488 52.037 -0.053 0.000 0.728 119 A CB -0.271 18.681 19.000 -0.079 0.000 0.814 119 A HN 0.249 nan 8.150 nan 0.000 0.464 120 T N 0.089 114.604 114.554 -0.064 0.000 2.857 120 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 120 T C 1.790 176.480 174.700 -0.016 0.000 1.048 120 T CA 1.089 63.170 62.100 -0.032 0.000 1.139 120 T CB -0.218 68.664 68.868 0.023 0.000 0.874 120 T HN 0.357 nan 8.240 nan 0.000 0.455 121 L N 0.850 122.098 121.223 0.041 0.000 2.109 121 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 121 L C 2.748 179.631 176.870 0.020 0.000 1.086 121 L CA 1.436 56.315 54.840 0.065 0.000 0.760 121 L CB -0.315 41.881 42.059 0.229 0.000 0.910 121 L HN 0.346 nan 8.230 nan 0.000 0.437 122 E N 0.533 120.742 120.200 0.015 0.000 2.204 122 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 122 E C 1.023 177.614 176.600 -0.016 0.000 0.989 122 E CA 0.570 56.958 56.400 -0.020 0.000 0.824 122 E CB 0.146 29.828 29.700 -0.030 0.000 0.756 122 E HN 0.500 nan 8.360 nan 0.000 0.477 126 G N 3.314 112.115 108.800 0.002 0.000 2.650 126 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.686 126 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.686 126 G C 0.318 175.162 174.900 -0.092 0.000 1.205 126 G CA 0.131 45.215 45.100 -0.026 0.000 0.781 126 G HN 0.787 nan 8.290 nan 0.000 0.648 127 E N 0.201 120.331 120.200 -0.116 0.000 2.086 127 E HA -0.245 4.104 4.350 -0.002 0.000 0.200 127 E C 1.361 177.749 176.600 -0.355 0.000 1.012 127 E CA 1.891 58.143 56.400 -0.247 0.000 0.812 127 E CB -0.125 29.515 29.700 -0.099 0.000 0.743 127 E HN 0.497 nan 8.360 nan 0.000 0.453 128 D N 0.983 121.303 120.400 -0.133 0.000 2.091 128 D HA -0.092 4.547 4.640 -0.002 0.000 0.199 128 D C 2.113 178.378 176.300 -0.058 0.000 0.980 128 D CA 0.658 54.625 54.000 -0.055 0.000 0.831 128 D CB -0.300 40.497 40.800 -0.005 0.000 0.987 128 D HN 0.154 nan 8.370 nan 0.000 0.460 129 L N 1.417 122.607 121.223 -0.056 0.000 2.191 129 L HA -0.101 4.237 4.340 -0.002 0.000 0.212 129 L C 2.087 178.918 176.870 -0.065 0.000 1.103 129 L CA 0.704 55.520 54.840 -0.040 0.000 0.769 129 L CB -0.349 41.701 42.059 -0.016 0.000 0.908 129 L HN 0.090 nan 8.230 nan 0.000 0.438 130 L N -0.059 121.088 121.223 -0.127 0.000 1.961 130 L HA -0.242 4.097 4.340 -0.002 0.000 0.209 130 L C 2.384 179.197 176.870 -0.094 0.000 1.075 130 L CA 1.961 56.716 54.840 -0.142 0.000 0.749 130 L CB -1.242 40.685 42.059 -0.219 0.000 0.890 130 L HN 0.365 nan 8.230 nan 0.000 0.433 131 H N -0.251 118.809 119.070 -0.016 0.000 2.457 131 H HA -0.103 4.452 4.556 -0.002 0.000 0.297 131 H C 2.173 177.479 175.328 -0.037 0.000 1.092 131 H CA 0.894 56.927 56.048 -0.024 0.000 1.309 131 H CB -0.011 29.743 29.762 -0.013 0.000 1.382 131 H HN 0.559 nan 8.280 nan 0.000 0.535 132 A N 1.566 124.418 122.820 0.053 0.000 1.837 132 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 132 A C 2.617 180.184 177.584 -0.028 0.000 1.210 132 A CA 1.823 53.866 52.037 0.009 0.000 0.632 132 A CB -1.375 17.623 19.000 -0.004 0.000 0.843 132 A HN 0.466 nan 8.150 nan 0.000 0.448 133 A N -0.571 122.213 122.820 -0.061 0.000 1.940 133 A HA 0.145 4.464 4.320 -0.002 0.000 0.219 133 A C 1.109 178.576 177.584 -0.195 0.000 1.176 133 A CA 1.447 53.412 52.037 -0.120 0.000 0.631 133 A CB -0.868 18.054 19.000 -0.131 0.000 0.814 133 A HN 1.057 nan 8.150 nan 0.000 0.446 134 L N -3.983 117.139 121.223 -0.169 0.000 2.337 134 L HA 0.533 4.872 4.340 -0.002 0.000 0.269 134 L C -2.470 174.368 176.870 -0.054 0.000 1.018 134 L CA -1.845 52.889 54.840 -0.176 0.000 0.876 134 L CB 1.368 43.288 42.059 -0.232 0.000 1.236 134 L HN -0.149 nan 8.230 nan 0.000 0.436 135 P HA -0.107 nan 4.420 nan 0.000 0.214 135 P C 0.984 178.272 177.300 -0.019 0.000 1.162 135 P CA 1.267 64.353 63.100 -0.023 0.000 0.879 135 P CB 0.266 31.947 31.700 -0.031 0.000 0.786 136 S N -1.103 114.580 115.700 -0.027 0.000 2.526 136 S HA 0.540 5.009 4.470 -0.002 0.000 0.247 136 S C 0.762 175.365 174.600 0.005 0.000 1.076 136 S CA -0.110 58.084 58.200 -0.011 0.000 1.105 136 S CB -1.294 61.901 63.200 -0.009 0.000 0.793 136 S HN 0.403 nan 8.310 nan 0.000 0.458 137 G N 1.303 110.112 108.800 0.015 0.000 2.796 137 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.226 137 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.226 137 G C -0.706 174.236 174.900 0.070 0.000 1.381 137 G CA -0.474 44.665 45.100 0.064 0.000 0.867 137 G HN 0.646 nan 8.290 nan 0.000 0.552 138 F N 3.707 123.651 119.950 -0.009 0.000 2.438 138 F HA 0.545 5.071 4.527 -0.001 0.000 0.360 138 F C -1.024 174.812 175.800 0.060 0.000 1.118 138 F CA -2.053 55.975 58.000 0.046 0.000 1.164 138 F CB 0.909 39.961 39.000 0.087 0.000 1.131 138 F HN 0.404 nan 8.300 nan 0.000 0.527 139 P HA 0.187 nan 4.420 nan 0.000 0.279 139 P C -0.748 176.706 177.300 0.256 0.000 1.252 139 P CA -0.444 62.794 63.100 0.230 0.000 0.811 139 P CB 0.592 32.386 31.700 0.156 0.000 1.035 140 T N -2.684 111.941 114.554 0.119 0.000 2.916 140 T HA 0.123 4.472 4.350 -0.002 0.000 0.303 140 T C 0.699 175.459 174.700 0.100 0.000 1.025 140 T CA 0.273 62.395 62.100 0.036 0.000 1.142 140 T CB -0.360 68.507 68.868 -0.000 0.000 0.947 140 T HN 0.587 nan 8.240 nan 0.000 0.544 141 S N 1.540 117.294 115.700 0.090 0.000 3.587 141 S HA -0.129 4.340 4.470 -0.002 0.000 0.337 141 S C 0.633 175.337 174.600 0.172 0.000 1.119 141 S CA 0.585 58.869 58.200 0.140 0.000 0.976 141 S CB -1.727 61.562 63.200 0.150 0.000 0.922 141 S HN 1.601 nan 8.310 nan 0.000 0.503 142 G N 0.773 109.709 108.800 0.226 0.000 2.370 142 G HA2 0.535 4.494 3.960 -0.002 0.000 0.272 142 G HA3 0.535 4.494 3.960 -0.002 0.000 0.272 142 G C -0.692 174.104 174.900 -0.173 0.000 1.208 142 G CA -0.485 44.682 45.100 0.112 0.000 0.856 142 G HN 0.636 nan 8.290 nan 0.000 0.500 143 L N 3.200 124.138 121.223 -0.475 0.000 2.277 143 L HA 0.684 5.023 4.340 -0.002 0.000 0.284 143 L C 0.574 176.891 176.870 -0.923 0.000 1.028 143 L CA -0.585 54.006 54.840 -0.416 0.000 0.835 143 L CB 1.012 43.088 42.059 0.029 0.000 1.215 143 L HN 0.603 nan 8.230 nan 0.000 0.425 144 A N 5.189 127.537 122.820 -0.788 0.000 2.362 144 A HA 0.601 4.920 4.320 -0.002 0.000 0.276 144 A C -0.580 176.850 177.584 -0.257 0.000 1.153 144 A CA -0.430 51.293 52.037 -0.523 0.000 0.813 144 A CB 0.314 19.206 19.000 -0.181 0.000 1.081 144 A HN 0.508 nan 8.150 nan 0.000 0.507 145 V N 4.415 124.186 119.914 -0.238 0.000 2.328 145 V HA 0.408 4.527 4.120 -0.002 0.000 0.278 145 V C -0.366 175.579 176.094 -0.249 0.000 1.021 145 V CA -0.208 61.890 62.300 -0.338 0.000 0.838 145 V CB 0.421 31.957 31.823 -0.478 0.000 0.999 145 V HN 0.718 nan 8.190 nan 0.000 0.447 146 L N 4.270 125.316 121.223 -0.295 0.000 2.342 146 L HA 0.732 5.071 4.340 -0.002 0.000 0.271 146 L C -0.500 176.389 176.870 0.031 0.000 1.008 146 L CA -0.147 54.634 54.840 -0.098 0.000 0.818 146 L CB 1.972 43.936 42.059 -0.158 0.000 1.296 146 L HN 0.470 nan 8.230 nan 0.000 0.427 147 D N 0.937 121.462 120.400 0.208 0.000 2.787 147 D HA 0.217 4.856 4.640 -0.002 0.000 0.246 147 D C -0.726 175.643 176.300 0.116 0.000 1.150 147 D CA -0.476 53.617 54.000 0.155 0.000 0.864 147 D CB 2.030 42.850 40.800 0.034 0.000 1.481 147 D HN 0.400 nan 8.370 nan 0.000 0.509 148 Q N 1.460 121.147 119.800 -0.188 0.000 2.369 148 Q HA 0.105 4.444 4.340 -0.002 0.000 0.295 148 Q C -0.676 175.112 176.000 -0.353 0.000 1.075 148 Q CA 0.746 56.135 55.803 -0.690 0.000 0.941 148 Q CB 0.789 29.164 28.738 -0.605 0.000 1.260 148 Q HN 0.501 nan 8.270 nan 0.000 0.417 159 W N 1.647 122.938 121.300 -0.014 0.000 2.883 159 W HA 0.516 5.175 4.660 -0.002 0.000 0.335 159 W C -0.426 176.080 176.519 -0.022 0.000 1.083 159 W CA -0.613 56.718 57.345 -0.023 0.000 1.233 159 W CB 1.558 31.004 29.460 -0.024 0.000 1.412 159 W HN 0.433 nan 8.180 nan 0.000 0.490 160 R N 2.164 122.799 120.500 0.225 0.000 2.604 160 R HA 0.803 5.142 4.340 -0.002 0.000 0.287 160 R C -1.449 174.930 176.300 0.131 0.000 0.970 160 R CA -0.989 55.192 56.100 0.135 0.000 0.946 160 R CB 1.498 31.836 30.300 0.064 0.000 1.127 160 R HN 0.510 nan 8.270 nan 0.000 0.473 161 L N 4.765 126.039 121.223 0.085 0.000 2.268 161 L HA 0.251 4.590 4.340 -0.002 0.000 0.289 161 L C 0.685 177.584 176.870 0.047 0.000 1.064 161 L CA -0.217 54.659 54.840 0.059 0.000 0.824 161 L CB 0.801 42.900 42.059 0.066 0.000 1.202 161 L HN 0.883 nan 8.230 nan 0.000 0.433 162 I N 1.901 122.484 120.570 0.023 0.000 2.233 162 I HA -0.031 4.138 4.170 -0.002 0.000 0.243 162 I C 0.250 176.404 176.117 0.062 0.000 1.093 162 I CA 1.030 62.349 61.300 0.032 0.000 1.380 162 I CB 0.116 38.118 38.000 0.004 0.000 1.067 162 I HN 0.649 nan 8.210 nan 0.000 0.413 163 D N -1.598 118.831 120.400 0.050 0.000 2.602 163 D HA 0.339 4.978 4.640 -0.002 0.000 0.236 163 D C -1.653 174.725 176.300 0.129 0.000 1.209 163 D CA -0.450 53.615 54.000 0.108 0.000 0.831 163 D CB 2.241 43.139 40.800 0.163 0.000 1.478 163 D HN -0.161 nan 8.370 nan 0.000 0.438 164 F N 2.249 122.209 119.950 0.017 0.000 2.716 164 F HA 0.412 4.938 4.527 -0.002 0.000 0.354 164 F C -0.888 174.929 175.800 0.029 0.000 1.168 164 F CA -0.698 57.291 58.000 -0.018 0.000 1.045 164 F CB 0.869 39.814 39.000 -0.092 0.000 1.311 164 F HN 0.196 nan 8.300 nan 0.000 0.477 165 L N 5.685 126.927 121.223 0.032 0.000 2.369 165 L HA 0.567 4.905 4.340 -0.002 0.000 0.279 165 L C 0.091 177.040 176.870 0.131 0.000 1.108 165 L CA -0.274 54.632 54.840 0.110 0.000 0.852 165 L CB 0.216 42.353 42.059 0.130 0.000 1.169 165 L HN 0.684 nan 8.230 nan 0.000 0.452 166 A N 5.143 128.101 122.820 0.229 0.000 2.449 166 A HA 0.725 5.044 4.320 -0.002 0.000 0.302 166 A C -2.007 175.660 177.584 0.138 0.000 1.048 166 A CA -1.071 51.107 52.037 0.236 0.000 0.708 166 A CB 1.553 20.740 19.000 0.312 0.000 1.274 166 A HN 0.547 nan 8.150 nan 0.000 0.410 167 P HA 0.242 nan 4.420 nan 0.000 0.216 167 P C 0.897 178.234 177.300 0.062 0.000 1.153 167 P CA 1.618 64.767 63.100 0.080 0.000 0.844 167 P CB 0.073 31.820 31.700 0.078 0.000 0.787 168 G N 0.000 108.838 108.800 0.063 0.000 5.446 168 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 168 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 168 G CA 0.000 45.126 45.100 0.044 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925