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 2pdo_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXEIRVFRQE DFEEVITLWE RCDLLRPWND PEXDIERKXN HDVSLFLVAE DATA SEQUENCE VNGEVVGTVX GGYDGHRGSA YYLGVHPEFR GRGIANALLN RLEKKLIARG DATA SEQUENCE CPKIQINVPE DNDXVLGXYE RLGYEHADVL SLGKRLIEDE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.019 0.000 1.274 0 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 0 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 I N 4.253 124.818 120.570 -0.008 0.000 2.339 3 I HA 0.452 4.623 4.170 0.002 0.000 0.290 3 I C 0.211 176.330 176.117 0.004 0.000 0.994 3 I CA -0.282 61.021 61.300 0.005 0.000 1.191 3 I CB 0.755 38.769 38.000 0.023 0.000 1.343 3 I HN 0.559 nan 8.210 nan 0.000 0.458 4 R N 4.219 124.718 120.500 -0.001 0.000 2.885 4 R HA 0.754 5.095 4.340 0.002 0.000 0.260 4 R C -1.373 174.932 176.300 0.007 0.000 1.107 4 R CA -0.888 55.210 56.100 -0.004 0.000 0.978 4 R CB 1.072 31.353 30.300 -0.031 0.000 1.227 4 R HN 0.114 nan 8.270 nan 0.000 0.473 5 V N 1.754 121.674 119.914 0.009 0.000 2.715 5 V HA 0.109 4.230 4.120 0.002 0.000 0.299 5 V C 0.224 176.299 176.094 -0.031 0.000 1.054 5 V CA -0.167 62.151 62.300 0.031 0.000 1.077 5 V CB 0.445 32.300 31.823 0.054 0.000 0.972 5 V HN 0.606 nan 8.190 nan 0.000 0.484 6 F N 5.845 125.628 119.950 -0.278 0.000 2.595 6 F HA 0.281 4.809 4.527 0.002 0.000 0.359 6 F C 0.658 176.304 175.800 -0.257 0.000 1.147 6 F CA 0.289 58.009 58.000 -0.466 0.000 1.341 6 F CB 0.243 38.534 39.000 -1.182 0.000 1.104 6 F HN 0.428 nan 8.300 nan 0.000 0.603 7 R N 3.949 123.818 120.500 -1.052 0.000 2.854 7 R HA 0.142 4.483 4.340 0.002 0.000 0.271 7 R C 0.730 176.401 176.300 -1.049 0.000 0.994 7 R CA -0.874 54.794 56.100 -0.720 0.000 0.945 7 R CB 1.795 31.847 30.300 -0.414 0.000 1.194 7 R HN 0.810 nan 8.270 nan 0.000 0.476 8 Q N 1.116 120.662 119.800 -0.423 0.000 2.096 8 Q HA -0.240 4.101 4.340 0.002 0.000 0.208 8 Q C 0.834 176.696 176.000 -0.230 0.000 0.993 8 Q CA 2.071 57.752 55.803 -0.204 0.000 0.862 8 Q CB 0.153 28.841 28.738 -0.082 0.000 0.915 8 Q HN 0.540 nan 8.270 nan 0.000 0.416 9 E N 0.038 120.086 120.200 -0.254 0.000 2.396 9 E HA -0.181 4.170 4.350 0.002 0.000 0.200 9 E C 0.909 177.379 176.600 -0.217 0.000 1.023 9 E CA 0.852 57.139 56.400 -0.189 0.000 0.857 9 E CB 0.048 29.650 29.700 -0.163 0.000 0.775 9 E HN 0.414 nan 8.360 nan 0.000 0.525 10 D N -0.090 120.063 120.400 -0.413 0.000 2.333 10 D HA -0.043 4.599 4.640 0.002 0.000 0.208 10 D C 1.343 177.577 176.300 -0.109 0.000 0.984 10 D CA 0.074 53.855 54.000 -0.365 0.000 0.873 10 D CB -0.158 40.264 40.800 -0.630 0.000 0.935 10 D HN 0.106 nan 8.370 nan 0.000 0.521 11 F N 2.280 122.158 119.950 -0.120 0.000 2.085 11 F HA -0.304 4.224 4.527 0.001 0.000 0.299 11 F C 1.951 177.750 175.800 -0.003 0.000 1.096 11 F CA 1.823 59.895 58.000 0.121 0.000 1.227 11 F CB 0.255 39.329 39.000 0.123 0.000 0.983 11 F HN -0.150 nan 8.300 nan 0.000 0.482 12 E N 0.102 120.394 120.200 0.154 0.000 2.046 12 E HA -0.199 4.152 4.350 0.002 0.000 0.190 12 E C 2.095 178.653 176.600 -0.069 0.000 0.982 12 E CA 1.605 58.039 56.400 0.057 0.000 0.800 12 E CB -0.544 29.209 29.700 0.087 0.000 0.756 12 E HN 0.718 nan 8.360 nan 0.000 0.449 13 E N 0.659 120.810 120.200 -0.082 0.000 2.208 13 E HA -0.102 4.249 4.350 0.002 0.000 0.193 13 E C 1.985 178.470 176.600 -0.193 0.000 0.988 13 E CA 0.992 57.331 56.400 -0.102 0.000 0.828 13 E CB -0.207 29.444 29.700 -0.081 0.000 0.763 13 E HN 0.044 nan 8.360 nan 0.000 0.478 14 V N 1.610 121.341 119.914 -0.306 0.000 2.295 14 V HA -0.244 3.877 4.120 0.002 0.000 0.246 14 V C 2.351 177.929 176.094 -0.860 0.000 1.049 14 V CA 1.663 63.602 62.300 -0.601 0.000 1.024 14 V CB -0.364 31.088 31.823 -0.618 0.000 0.648 14 V HN 0.240 nan 8.190 nan 0.000 0.447 15 I N -0.223 119.972 120.570 -0.625 0.000 2.179 15 I HA -0.236 3.935 4.170 0.002 0.000 0.242 15 I C 2.543 178.601 176.117 -0.098 0.000 1.088 15 I CA 1.921 63.024 61.300 -0.327 0.000 1.357 15 I CB -0.699 37.154 38.000 -0.245 0.000 1.051 15 I HN 0.288 nan 8.210 nan 0.000 0.409 16 T N 1.249 115.745 114.554 -0.096 0.000 2.699 16 T HA -0.235 4.116 4.350 0.002 0.000 0.268 16 T C 1.872 176.581 174.700 0.015 0.000 1.036 16 T CA 1.794 63.883 62.100 -0.017 0.000 1.147 16 T CB -0.456 68.408 68.868 -0.007 0.000 0.862 16 T HN 0.256 nan 8.240 nan 0.000 0.446 17 L N -0.116 121.092 121.223 -0.026 0.000 2.046 17 L HA -0.022 4.319 4.340 0.002 0.000 0.208 17 L C 2.103 179.073 176.870 0.166 0.000 1.077 17 L CA 1.625 56.493 54.840 0.048 0.000 0.747 17 L CB -0.750 41.315 42.059 0.009 0.000 0.896 17 L HN 0.278 nan 8.230 nan 0.000 0.432 18 W N 0.954 122.267 121.300 0.022 0.000 2.342 18 W HA -0.167 4.494 4.660 0.001 0.000 0.297 18 W C 2.531 179.055 176.519 0.009 0.000 1.213 18 W CA 1.492 58.857 57.345 0.033 0.000 1.251 18 W CB -0.943 28.533 29.460 0.027 0.000 1.136 18 W HN 0.389 nan 8.180 nan 0.000 0.526 19 E N -0.206 120.121 120.200 0.211 0.000 2.051 19 E HA -0.168 4.183 4.350 0.002 0.000 0.192 19 E C 2.168 178.804 176.600 0.059 0.000 0.991 19 E CA 0.930 57.392 56.400 0.102 0.000 0.799 19 E CB -0.481 29.258 29.700 0.064 0.000 0.748 19 E HN 0.138 nan 8.360 nan 0.000 0.449 20 R N 0.250 120.773 120.500 0.040 0.000 2.193 20 R HA -0.050 4.291 4.340 0.002 0.000 0.229 20 R C 1.857 178.136 176.300 -0.035 0.000 1.110 20 R CA 0.781 56.859 56.100 -0.035 0.000 0.988 20 R CB -0.228 29.999 30.300 -0.122 0.000 0.871 20 R HN 0.285 nan 8.270 nan 0.000 0.458 21 C N -0.511 118.814 119.300 0.042 0.000 2.791 21 C HA 0.115 4.576 4.460 0.002 0.000 0.270 21 C C 0.603 175.617 174.990 0.040 0.000 1.257 21 C CA -0.528 58.524 59.018 0.056 0.000 1.699 21 C CB -0.690 27.133 27.740 0.138 0.000 1.904 21 C HN 0.555 nan 8.230 nan 0.000 0.603 22 D N -0.602 119.818 120.400 0.032 0.000 3.041 22 D HA -0.174 4.467 4.640 0.002 0.000 0.220 22 D C 0.701 176.983 176.300 -0.030 0.000 1.157 22 D CA 0.516 54.515 54.000 -0.001 0.000 0.876 22 D CB -1.032 39.761 40.800 -0.011 0.000 1.107 22 D HN 0.471 nan 8.370 nan 0.000 0.422 23 L N -0.695 120.519 121.223 -0.015 0.000 2.478 23 L HA 0.091 4.432 4.340 0.002 0.000 0.223 23 L C 0.702 177.470 176.870 -0.170 0.000 1.140 23 L CA -0.015 54.755 54.840 -0.116 0.000 0.842 23 L CB -0.075 41.888 42.059 -0.161 0.000 0.953 23 L HN 0.126 nan 8.230 nan 0.000 0.452 24 L N 0.933 122.105 121.223 -0.086 0.000 2.331 24 L HA 0.262 4.603 4.340 0.002 0.000 0.278 24 L C 0.104 176.803 176.870 -0.285 0.000 1.106 24 L CA 0.632 55.401 54.840 -0.119 0.000 0.824 24 L CB 0.532 42.580 42.059 -0.018 0.000 1.142 24 L HN 0.022 nan 8.230 nan 0.000 0.443 25 R N 4.776 124.994 120.500 -0.469 0.000 2.621 25 R HA 0.390 4.731 4.340 0.002 0.000 0.284 25 R C -1.957 173.855 176.300 -0.813 0.000 0.998 25 R CA -1.785 53.780 56.100 -0.892 0.000 0.895 25 R CB 1.591 30.965 30.300 -1.543 0.000 1.195 25 R HN 0.269 nan 8.270 nan 0.000 0.450 26 P HA -0.069 nan 4.420 nan 0.000 0.230 26 P C 0.669 177.912 177.300 -0.096 0.000 1.158 26 P CA 0.875 63.839 63.100 -0.227 0.000 0.769 26 P CB 0.084 31.755 31.700 -0.047 0.000 0.807 27 W N 0.016 121.303 121.300 -0.022 0.000 3.003 27 W HA 0.245 4.906 4.660 0.001 0.000 0.257 27 W C -0.301 176.197 176.519 -0.034 0.000 1.308 27 W CA -0.440 56.888 57.345 -0.029 0.000 1.529 27 W CB -1.625 27.810 29.460 -0.041 0.000 1.115 27 W HN -0.171 nan 8.180 nan 0.000 0.659 28 N N 2.214 120.776 118.700 -0.231 0.000 2.518 28 N HA 0.006 4.747 4.740 0.002 0.000 0.254 28 N C -1.217 174.251 175.510 -0.070 0.000 0.979 28 N CA -0.531 52.453 53.050 -0.109 0.000 0.930 28 N CB 0.874 39.251 38.487 -0.182 0.000 1.152 28 N HN -0.073 nan 8.380 nan 0.000 0.505 29 D N 3.444 123.845 120.400 0.002 0.000 2.371 29 D HA 0.066 4.707 4.640 0.002 0.000 0.256 29 D C -1.555 174.780 176.300 0.058 0.000 1.193 29 D CA -1.883 52.134 54.000 0.029 0.000 0.881 29 D CB 1.393 42.223 40.800 0.049 0.000 1.143 29 D HN 0.308 nan 8.370 nan 0.000 0.473 30 P HA -0.066 nan 4.420 nan 0.000 0.217 30 P C 0.286 177.629 177.300 0.072 0.000 1.151 30 P CA 0.748 63.923 63.100 0.125 0.000 0.828 30 P CB 0.404 32.227 31.700 0.205 0.000 0.788 34 I N 1.805 122.389 120.570 0.023 0.000 2.226 34 I HA -0.192 3.979 4.170 0.002 0.000 0.245 34 I C 2.163 178.369 176.117 0.149 0.000 1.100 34 I CA 1.162 62.484 61.300 0.038 0.000 1.374 34 I CB 0.019 38.000 38.000 -0.031 0.000 1.057 34 I HN -0.012 nan 8.210 nan 0.000 0.413 35 E N 0.889 121.218 120.200 0.215 0.000 2.077 35 E HA -0.198 4.153 4.350 0.002 0.000 0.193 35 E C 2.258 178.936 176.600 0.130 0.000 0.989 35 E CA 1.108 57.622 56.400 0.190 0.000 0.800 35 E CB -0.291 29.508 29.700 0.165 0.000 0.746 35 E HN 0.431 nan 8.360 nan 0.000 0.452 36 R N 0.690 121.246 120.500 0.094 0.000 2.117 36 R HA -0.128 4.213 4.340 0.002 0.000 0.243 36 R C 1.412 177.771 176.300 0.098 0.000 1.143 36 R CA 1.149 57.291 56.100 0.070 0.000 0.968 36 R CB -0.078 30.235 30.300 0.022 0.000 0.863 36 R HN -0.121 nan 8.270 nan 0.000 0.444 40 H N 0.821 119.937 119.070 0.076 0.000 2.306 40 H HA 0.249 4.806 4.556 0.002 0.000 0.307 40 H C -0.692 174.686 175.328 0.083 0.000 1.061 40 H CA 2.455 58.545 56.048 0.070 0.000 1.359 40 H CB 0.348 30.150 29.762 0.066 0.000 1.407 40 H HN 0.284 nan 8.280 nan 0.000 0.517 41 D N -1.344 119.122 120.400 0.111 0.000 2.266 41 D HA -0.060 4.581 4.640 0.002 0.000 0.174 41 D C -0.709 175.710 176.300 0.198 0.000 1.096 41 D CA -0.040 54.001 54.000 0.069 0.000 0.853 41 D CB 0.088 40.864 40.800 -0.039 0.000 3.128 41 D HN 0.130 nan 8.370 nan 0.000 0.484 42 V N 3.428 123.462 119.914 0.200 0.000 3.647 42 V HA 0.038 4.159 4.120 0.002 0.000 0.279 42 V C 1.873 178.122 176.094 0.259 0.000 1.314 42 V CA 1.630 64.096 62.300 0.276 0.000 1.125 42 V CB -0.187 31.809 31.823 0.289 0.000 0.907 42 V HN 0.640 nan 8.190 nan 0.000 0.434 43 S N -0.029 115.787 115.700 0.192 0.000 2.419 43 S HA -0.075 4.396 4.470 0.002 0.000 0.233 43 S C 1.627 176.332 174.600 0.174 0.000 1.016 43 S CA 1.306 59.599 58.200 0.155 0.000 0.974 43 S CB -0.349 62.919 63.200 0.115 0.000 0.786 43 S HN 0.560 nan 8.310 nan 0.000 0.492 44 L N 0.087 121.438 121.223 0.213 0.000 2.592 44 L HA 0.373 4.714 4.340 0.002 0.000 0.227 44 L C 0.449 177.497 176.870 0.298 0.000 1.127 44 L CA -0.138 54.831 54.840 0.215 0.000 0.884 44 L CB -0.127 42.049 42.059 0.196 0.000 1.065 44 L HN 0.278 nan 8.230 nan 0.000 0.457 45 F N 3.058 123.092 119.950 0.140 0.000 2.405 45 F HA 0.427 4.955 4.527 0.002 0.000 0.358 45 F C -0.220 175.680 175.800 0.167 0.000 1.151 45 F CA -1.373 56.711 58.000 0.140 0.000 1.161 45 F CB -0.205 38.845 39.000 0.083 0.000 1.245 45 F HN -0.203 nan 8.300 nan 0.000 0.545 46 L N 6.340 127.839 121.223 0.460 0.000 2.334 46 L HA 0.755 5.097 4.340 0.002 0.000 0.270 46 L C -0.445 176.545 176.870 0.201 0.000 1.018 46 L CA -1.353 53.624 54.840 0.228 0.000 0.811 46 L CB 1.846 44.012 42.059 0.178 0.000 1.271 46 L HN 0.375 nan 8.230 nan 0.000 0.443 47 V N -1.152 118.810 119.914 0.080 0.000 2.760 47 V HA 0.872 4.993 4.120 0.002 0.000 0.309 47 V C -0.374 175.726 176.094 0.011 0.000 1.077 47 V CA -0.723 61.605 62.300 0.045 0.000 0.910 47 V CB 1.627 33.431 31.823 -0.031 0.000 1.008 47 V HN 0.826 nan 8.190 nan 0.000 0.424 48 A N 3.363 126.187 122.820 0.006 0.000 2.252 48 A HA 0.685 5.006 4.320 0.002 0.000 0.309 48 A C -0.020 177.508 177.584 -0.094 0.000 1.285 48 A CA -0.343 51.675 52.037 -0.032 0.000 0.900 48 A CB 0.393 19.382 19.000 -0.018 0.000 1.157 48 A HN 1.123 nan 8.150 nan 0.000 0.536 49 E N 2.892 123.032 120.200 -0.100 0.000 2.113 49 E HA 0.522 4.873 4.350 0.002 0.000 0.273 49 E C -1.532 174.979 176.600 -0.147 0.000 0.924 49 E CA -0.416 55.904 56.400 -0.133 0.000 0.764 49 E CB 1.219 30.855 29.700 -0.107 0.000 1.104 49 E HN 0.346 nan 8.360 nan 0.000 0.406 50 V N 5.437 125.218 119.914 -0.221 0.000 2.448 50 V HA 0.201 4.322 4.120 0.002 0.000 0.295 50 V C 0.092 176.090 176.094 -0.159 0.000 1.025 50 V CA -0.748 61.432 62.300 -0.200 0.000 0.859 50 V CB 1.118 32.759 31.823 -0.303 0.000 0.988 50 V HN 1.025 nan 8.190 nan 0.000 0.431 51 N N 3.899 122.549 118.700 -0.084 0.000 2.725 51 N HA -0.211 4.530 4.740 0.002 0.000 0.251 51 N C 1.065 176.537 175.510 -0.063 0.000 1.031 51 N CA 1.225 54.243 53.050 -0.053 0.000 0.720 51 N CB -0.769 37.708 38.487 -0.018 0.000 0.930 51 N HN 1.444 nan 8.380 nan 0.000 0.543 52 G N -0.747 108.008 108.800 -0.076 0.000 2.184 52 G HA2 -0.355 3.606 3.960 0.002 0.000 0.264 52 G HA3 -0.355 3.606 3.960 0.002 0.000 0.264 52 G C -0.163 174.679 174.900 -0.097 0.000 0.975 52 G CA 0.622 45.676 45.100 -0.077 0.000 0.642 52 G HN 0.635 nan 8.290 nan 0.000 0.536 53 E N 0.247 120.369 120.200 -0.130 0.000 2.185 53 E HA 0.499 4.850 4.350 0.002 0.000 0.261 53 E C 0.123 176.599 176.600 -0.206 0.000 0.879 53 E CA -0.819 55.488 56.400 -0.155 0.000 0.756 53 E CB 1.638 31.240 29.700 -0.162 0.000 1.152 53 E HN 0.066 nan 8.360 nan 0.000 0.416 54 V N 5.530 125.348 119.914 -0.160 0.000 2.458 54 V HA -0.036 4.085 4.120 0.002 0.000 0.287 54 V C 1.132 177.131 176.094 -0.158 0.000 1.009 54 V CA 0.540 62.751 62.300 -0.148 0.000 1.091 54 V CB 0.751 32.501 31.823 -0.122 0.000 0.960 54 V HN 0.675 nan 8.190 nan 0.000 0.476 55 V N 2.267 122.060 119.914 -0.201 0.000 3.556 55 V HA 0.702 4.823 4.120 0.002 0.000 0.287 55 V C 0.629 176.727 176.094 0.006 0.000 1.422 55 V CA 0.647 62.833 62.300 -0.190 0.000 1.038 55 V CB 0.363 31.786 31.823 -0.666 0.000 0.850 55 V HN 0.842 nan 8.190 nan 0.000 0.437 56 G N 0.331 109.141 108.800 0.017 0.000 2.742 56 G HA2 0.624 4.585 3.960 0.002 0.000 0.296 56 G HA3 0.624 4.585 3.960 0.002 0.000 0.296 56 G C -0.845 174.138 174.900 0.138 0.000 1.436 56 G CA 0.174 45.332 45.100 0.098 0.000 0.928 56 G HN 0.630 nan 8.290 nan 0.000 0.520 57 T N -2.021 112.678 114.554 0.241 0.000 2.903 57 T HA 0.824 5.175 4.350 0.002 0.000 0.299 57 T C -1.016 173.890 174.700 0.343 0.000 1.093 57 T CA -0.845 61.460 62.100 0.342 0.000 1.002 57 T CB 1.925 71.117 68.868 0.540 0.000 1.127 57 T HN 1.485 nan 8.240 nan 0.000 0.488 61 G N -1.692 107.198 108.800 0.151 0.000 2.579 61 G HA2 0.653 4.614 3.960 0.002 0.000 0.292 61 G HA3 0.653 4.614 3.960 0.002 0.000 0.292 61 G C -2.495 172.566 174.900 0.268 0.000 1.484 61 G CA -0.508 44.719 45.100 0.212 0.000 0.813 61 G HN 1.573 nan 8.290 nan 0.000 0.515 62 Y N 1.162 121.537 120.300 0.125 0.000 2.433 62 Y HA 0.491 5.042 4.550 0.002 0.000 0.337 62 Y C -0.561 175.418 175.900 0.132 0.000 1.026 62 Y CA -1.591 56.571 58.100 0.104 0.000 1.037 62 Y CB 2.373 40.887 38.460 0.089 0.000 1.245 62 Y HN 0.603 nan 8.280 nan 0.000 0.443 63 D N 1.903 122.180 120.400 -0.205 0.000 2.424 63 D HA 0.295 4.936 4.640 0.002 0.000 0.220 63 D C 1.348 177.386 176.300 -0.437 0.000 1.150 63 D CA 0.354 54.222 54.000 -0.221 0.000 0.831 63 D CB 0.198 40.966 40.800 -0.054 0.000 0.981 63 D HN 1.023 nan 8.370 nan 0.000 0.500 64 G N -0.151 107.963 108.800 -1.143 0.000 2.141 64 G HA2 -0.341 3.620 3.960 0.002 0.000 0.242 64 G HA3 -0.341 3.620 3.960 0.002 0.000 0.242 64 G C 0.531 175.280 174.900 -0.251 0.000 0.982 64 G CA 0.689 45.333 45.100 -0.761 0.000 0.662 64 G HN 0.603 nan 8.290 nan 0.000 0.527 65 H N -1.535 117.349 119.070 -0.310 0.000 2.040 65 H HA 0.336 4.893 4.556 0.002 0.000 0.152 65 H C 0.832 176.254 175.328 0.157 0.000 0.955 65 H CA 0.845 56.904 56.048 0.018 0.000 0.849 65 H CB 0.526 30.275 29.762 -0.022 0.000 0.800 65 H HN 0.243 nan 8.280 nan 0.000 0.375 66 R N 0.478 121.051 120.500 0.122 0.000 2.750 66 R HA 0.611 4.953 4.340 0.002 0.000 0.281 66 R C -0.151 176.313 176.300 0.274 0.000 0.972 66 R CA -0.372 55.800 56.100 0.120 0.000 0.912 66 R CB 1.652 31.967 30.300 0.025 0.000 1.187 66 R HN 0.387 nan 8.270 nan 0.000 0.464 67 G N 0.296 109.225 108.800 0.215 0.000 2.476 67 G HA2 0.449 4.410 3.960 0.002 0.000 0.286 67 G HA3 0.449 4.410 3.960 0.002 0.000 0.286 67 G C -0.514 174.430 174.900 0.072 0.000 1.177 67 G CA -0.188 45.020 45.100 0.181 0.000 0.870 67 G HN 0.555 nan 8.290 nan 0.000 0.528 68 S N -1.123 114.593 115.700 0.027 0.000 2.588 68 S HA 0.852 5.323 4.470 0.002 0.000 0.275 68 S C -0.681 173.757 174.600 -0.270 0.000 1.130 68 S CA -0.405 57.703 58.200 -0.153 0.000 0.855 68 S CB 2.141 65.259 63.200 -0.136 0.000 1.116 68 S HN 1.898 nan 8.310 nan 0.000 0.472 69 A N 1.226 123.714 122.820 -0.554 0.000 2.437 69 A HA 0.792 5.113 4.320 0.002 0.000 0.293 69 A C -1.748 175.404 177.584 -0.721 0.000 1.038 69 A CA -0.702 51.086 52.037 -0.416 0.000 0.708 69 A CB 0.632 19.553 19.000 -0.132 0.000 1.251 69 A HN 0.800 nan 8.150 nan 0.000 0.409 70 Y N -0.756 119.536 120.300 -0.013 0.000 2.665 70 Y HA 0.563 5.114 4.550 0.002 0.000 0.336 70 Y C 0.097 175.981 175.900 -0.027 0.000 1.085 70 Y CA -1.222 56.820 58.100 -0.097 0.000 1.096 70 Y CB 0.566 38.922 38.460 -0.173 0.000 1.301 70 Y HN 0.665 nan 8.280 nan 0.000 0.493 71 Y N -0.507 119.746 120.300 -0.079 0.000 3.225 71 Y HA -0.206 4.345 4.550 0.002 0.000 0.211 71 Y C -0.151 175.739 175.900 -0.017 0.000 1.223 71 Y CA -0.255 57.681 58.100 -0.272 0.000 1.284 71 Y CB -1.383 36.742 38.460 -0.558 0.000 1.367 71 Y HN 0.388 nan 8.280 nan 0.000 0.566 72 L N 1.073 122.368 121.223 0.120 0.000 2.315 72 L HA 0.634 4.975 4.340 0.002 0.000 0.283 72 L C 0.671 177.626 176.870 0.142 0.000 1.089 72 L CA 0.591 55.520 54.840 0.148 0.000 0.833 72 L CB 0.534 42.651 42.059 0.096 0.000 1.170 72 L HN 0.248 nan 8.230 nan 0.000 0.442 73 G N 4.466 113.395 108.800 0.216 0.000 2.719 73 G HA2 0.581 4.542 3.960 0.002 0.000 0.298 73 G HA3 0.581 4.542 3.960 0.002 0.000 0.298 73 G C -1.728 173.290 174.900 0.197 0.000 1.411 73 G CA -0.139 45.083 45.100 0.204 0.000 0.991 73 G HN 0.902 nan 8.290 nan 0.000 0.509 74 V N 0.215 120.224 119.914 0.159 0.000 2.656 74 V HA 0.626 4.747 4.120 0.002 0.000 0.307 74 V C 0.062 176.290 176.094 0.224 0.000 1.051 74 V CA -1.166 61.243 62.300 0.181 0.000 0.893 74 V CB 1.512 33.427 31.823 0.152 0.000 0.999 74 V HN 0.941 nan 8.190 nan 0.000 0.426 75 H N 7.243 126.428 119.070 0.192 0.000 3.094 75 H HA 0.133 4.690 4.556 0.002 0.000 0.320 75 H C -1.710 173.742 175.328 0.207 0.000 1.000 75 H CA -0.126 56.063 56.048 0.235 0.000 1.413 75 H CB 1.950 31.951 29.762 0.398 0.000 1.405 75 H HN 0.631 nan 8.280 nan 0.000 0.586 76 P HA -0.121 nan 4.420 nan 0.000 0.231 76 P C 0.562 177.928 177.300 0.111 0.000 1.158 76 P CA 1.174 64.310 63.100 0.060 0.000 0.763 76 P CB -0.014 31.666 31.700 -0.033 0.000 0.805 77 E N -1.432 118.919 120.200 0.251 0.000 2.481 77 E HA 0.064 4.415 4.350 0.002 0.000 0.198 77 E C 0.527 176.942 176.600 -0.310 0.000 1.027 77 E CA -0.163 56.219 56.400 -0.029 0.000 0.900 77 E CB -0.440 29.204 29.700 -0.092 0.000 0.993 77 E HN 0.115 nan 8.360 nan 0.000 0.482 78 F N 0.845 120.872 119.950 0.129 0.000 2.684 78 F HA 0.414 4.942 4.527 0.002 0.000 0.298 78 F C 1.467 177.300 175.800 0.056 0.000 1.120 78 F CA -0.547 57.490 58.000 0.062 0.000 1.332 78 F CB 0.476 39.501 39.000 0.042 0.000 0.986 78 F HN -0.113 nan 8.300 nan 0.000 0.524 79 R N -0.030 120.556 120.500 0.143 0.000 2.319 79 R HA 0.113 4.454 4.340 0.002 0.000 0.204 79 R C 1.920 178.257 176.300 0.063 0.000 0.954 79 R CA 0.424 56.585 56.100 0.102 0.000 1.066 79 R CB -0.151 30.192 30.300 0.073 0.000 0.991 79 R HN 0.409 nan 8.270 nan 0.000 0.486 80 G N -0.547 108.288 108.800 0.057 0.000 3.159 80 G HA2 -0.027 3.934 3.960 0.002 0.000 0.232 80 G HA3 -0.027 3.934 3.960 0.002 0.000 0.232 80 G C 0.927 175.853 174.900 0.044 0.000 1.116 80 G CA -0.335 44.787 45.100 0.036 0.000 0.767 80 G HN 0.172 nan 8.290 nan 0.000 0.547 81 R N 0.294 120.835 120.500 0.069 0.000 2.427 81 R HA 0.269 4.610 4.340 0.002 0.000 0.262 81 R C 1.384 177.715 176.300 0.052 0.000 0.943 81 R CA 0.278 56.418 56.100 0.067 0.000 1.081 81 R CB 0.493 30.854 30.300 0.102 0.000 1.166 81 R HN 0.229 nan 8.270 nan 0.000 0.534 82 G N 1.917 110.742 108.800 0.041 0.000 2.179 82 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 82 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 82 G C 0.759 175.677 174.900 0.029 0.000 1.010 82 G CA 0.340 45.456 45.100 0.027 0.000 0.736 82 G HN 0.363 nan 8.290 nan 0.000 0.513 83 I N 0.272 120.868 120.570 0.044 0.000 2.226 83 I HA -0.099 4.072 4.170 0.002 0.000 0.245 83 I C 3.064 179.204 176.117 0.038 0.000 1.100 83 I CA 1.669 62.995 61.300 0.043 0.000 1.374 83 I CB -0.397 37.638 38.000 0.058 0.000 1.057 83 I HN 0.332 nan 8.210 nan 0.000 0.413 84 A N 0.851 123.689 122.820 0.030 0.000 1.933 84 A HA -0.196 4.125 4.320 0.002 0.000 0.218 84 A C 2.080 179.657 177.584 -0.011 0.000 1.175 84 A CA 1.795 53.838 52.037 0.010 0.000 0.628 84 A CB -0.611 18.377 19.000 -0.019 0.000 0.814 84 A HN 0.388 nan 8.150 nan 0.000 0.444 85 N N 0.357 119.047 118.700 -0.016 0.000 2.188 85 N HA -0.070 4.671 4.740 0.002 0.000 0.184 85 N C 1.798 177.319 175.510 0.019 0.000 1.018 85 N CA 1.476 54.519 53.050 -0.011 0.000 0.858 85 N CB -0.461 38.022 38.487 -0.007 0.000 0.989 85 N HN 0.474 nan 8.380 nan 0.000 0.426 86 A N 0.677 123.512 122.820 0.025 0.000 1.929 86 A HA 0.043 4.364 4.320 0.002 0.000 0.216 86 A C 2.357 179.966 177.584 0.043 0.000 1.176 86 A CA 0.567 52.623 52.037 0.032 0.000 0.628 86 A CB -0.515 18.501 19.000 0.027 0.000 0.816 86 A HN 0.167 nan 8.150 nan 0.000 0.444 87 L N -0.655 120.598 121.223 0.049 0.000 1.976 87 L HA -0.193 4.148 4.340 0.002 0.000 0.209 87 L C 2.596 179.514 176.870 0.079 0.000 1.071 87 L CA 1.365 56.247 54.840 0.070 0.000 0.746 87 L CB -0.614 41.496 42.059 0.085 0.000 0.890 87 L HN 0.353 nan 8.230 nan 0.000 0.432 88 L N -0.403 120.863 121.223 0.072 0.000 2.042 88 L HA -0.270 4.071 4.340 0.002 0.000 0.210 88 L C 2.246 179.183 176.870 0.111 0.000 1.076 88 L CA 1.636 56.537 54.840 0.102 0.000 0.749 88 L CB -0.576 41.539 42.059 0.093 0.000 0.893 88 L HN 0.348 nan 8.230 nan 0.000 0.432 89 N N -0.559 118.192 118.700 0.085 0.000 2.205 89 N HA -0.245 4.496 4.740 0.002 0.000 0.186 89 N C 1.913 177.457 175.510 0.056 0.000 1.015 89 N CA 0.972 54.064 53.050 0.069 0.000 0.862 89 N CB 0.062 38.579 38.487 0.051 0.000 0.986 89 N HN 0.069 nan 8.380 nan 0.000 0.429 90 R N 0.042 120.576 120.500 0.058 0.000 2.140 90 R HA 0.116 4.457 4.340 0.002 0.000 0.213 90 R C 1.793 178.126 176.300 0.056 0.000 1.059 90 R CA 0.478 56.608 56.100 0.050 0.000 1.000 90 R CB -0.641 29.689 30.300 0.050 0.000 0.910 90 R HN 0.233 nan 8.270 nan 0.000 0.455 91 L N 1.107 122.374 121.223 0.073 0.000 2.046 91 L HA -0.055 4.286 4.340 0.002 0.000 0.208 91 L C 1.532 178.433 176.870 0.052 0.000 1.077 91 L CA 1.948 56.834 54.840 0.077 0.000 0.747 91 L CB -0.485 41.634 42.059 0.100 0.000 0.896 91 L HN 0.273 nan 8.230 nan 0.000 0.432 92 E N -0.509 119.726 120.200 0.058 0.000 2.077 92 E HA -0.227 4.124 4.350 0.002 0.000 0.193 92 E C 2.100 178.699 176.600 -0.002 0.000 0.989 92 E CA 1.412 57.830 56.400 0.029 0.000 0.800 92 E CB -0.097 29.630 29.700 0.044 0.000 0.746 92 E HN 0.514 nan 8.360 nan 0.000 0.452 93 K N 0.993 121.398 120.400 0.009 0.000 2.032 93 K HA -0.173 4.148 4.320 0.002 0.000 0.209 93 K C 2.113 178.706 176.600 -0.011 0.000 1.048 93 K CA 1.175 57.460 56.287 -0.002 0.000 0.927 93 K CB -0.155 32.350 32.500 0.008 0.000 0.712 93 K HN 0.017 nan 8.250 nan 0.000 0.441 94 K N 1.025 121.426 120.400 0.001 0.000 2.063 94 K HA -0.104 4.217 4.320 0.002 0.000 0.208 94 K C 2.242 178.815 176.600 -0.046 0.000 1.048 94 K CA 1.135 57.421 56.287 -0.002 0.000 0.928 94 K CB -0.199 32.319 32.500 0.029 0.000 0.713 94 K HN 0.083 nan 8.250 nan 0.000 0.442 95 L N 0.795 121.976 121.223 -0.070 0.000 2.012 95 L HA -0.217 4.124 4.340 0.002 0.000 0.210 95 L C 2.356 179.100 176.870 -0.210 0.000 1.073 95 L CA 1.273 56.007 54.840 -0.178 0.000 0.748 95 L CB -0.379 41.594 42.059 -0.144 0.000 0.891 95 L HN 0.215 nan 8.230 nan 0.000 0.431 96 I N -0.325 120.172 120.570 -0.121 0.000 2.315 96 I HA -0.256 3.915 4.170 0.002 0.000 0.248 96 I C 2.710 178.778 176.117 -0.081 0.000 1.117 96 I CA 1.055 62.295 61.300 -0.100 0.000 1.404 96 I CB -0.441 37.522 38.000 -0.062 0.000 1.071 96 I HN 0.193 nan 8.210 nan 0.000 0.419 97 A N 1.523 124.307 122.820 -0.060 0.000 2.070 97 A HA -0.188 4.133 4.320 0.002 0.000 0.220 97 A C 2.200 179.763 177.584 -0.035 0.000 1.159 97 A CA 1.583 53.600 52.037 -0.034 0.000 0.656 97 A CB -0.573 18.417 19.000 -0.016 0.000 0.800 97 A HN 0.604 nan 8.150 nan 0.000 0.453 98 R N -2.114 118.343 120.500 -0.071 0.000 2.432 98 R HA 0.401 4.742 4.340 0.002 0.000 0.260 98 R C 0.980 177.241 176.300 -0.064 0.000 0.935 98 R CA 0.702 56.772 56.100 -0.049 0.000 1.080 98 R CB -0.319 29.968 30.300 -0.022 0.000 1.155 98 R HN 0.686 nan 8.270 nan 0.000 0.531 99 G N 0.777 109.514 108.800 -0.104 0.000 2.157 99 G HA2 -0.302 3.659 3.960 0.002 0.000 0.239 99 G HA3 -0.302 3.659 3.960 0.002 0.000 0.239 99 G C 0.105 174.931 174.900 -0.123 0.000 0.982 99 G CA -0.071 44.992 45.100 -0.061 0.000 0.650 99 G HN 0.450 nan 8.290 nan 0.000 0.527 100 C N 2.683 121.731 119.300 -0.420 0.000 2.651 100 C HA 0.509 4.970 4.460 0.002 0.000 0.410 100 C C 0.442 175.326 174.990 -0.177 0.000 1.372 100 C CA -0.430 58.287 59.018 -0.502 0.000 1.707 100 C CB 0.409 27.628 27.740 -0.869 0.000 2.501 100 C HN 0.420 nan 8.230 nan 0.000 0.598 101 P HA 0.132 nan 4.420 nan 0.000 0.257 101 P C -0.353 176.899 177.300 -0.080 0.000 1.241 101 P CA 0.754 63.818 63.100 -0.059 0.000 0.816 101 P CB 0.147 31.830 31.700 -0.029 0.000 1.150 102 K N -0.101 120.250 120.400 -0.082 0.000 2.580 102 K HA 0.359 4.680 4.320 0.002 0.000 0.258 102 K C -1.800 174.766 176.600 -0.056 0.000 0.936 102 K CA -0.679 55.553 56.287 -0.092 0.000 0.852 102 K CB 2.062 34.496 32.500 -0.109 0.000 1.329 102 K HN -0.107 nan 8.250 nan 0.000 0.430 103 I N 3.206 123.741 120.570 -0.060 0.000 2.392 103 I HA 0.298 4.469 4.170 0.002 0.000 0.295 103 I C -1.008 175.128 176.117 0.031 0.000 0.985 103 I CA -0.364 60.941 61.300 0.008 0.000 1.221 103 I CB 1.334 39.375 38.000 0.068 0.000 1.366 103 I HN 0.617 nan 8.210 nan 0.000 0.467 104 Q N 7.606 127.422 119.800 0.026 0.000 2.340 104 Q HA 0.638 4.979 4.340 0.002 0.000 0.268 104 Q C -1.399 174.570 176.000 -0.053 0.000 1.031 104 Q CA -0.653 55.154 55.803 0.007 0.000 0.804 104 Q CB 3.077 31.810 28.738 -0.009 0.000 1.286 104 Q HN 0.575 nan 8.270 nan 0.000 0.448 105 I N 1.601 122.108 120.570 -0.105 0.000 2.686 105 I HA 0.378 4.549 4.170 0.002 0.000 0.295 105 I C -0.855 175.144 176.117 -0.196 0.000 1.114 105 I CA -1.147 60.011 61.300 -0.237 0.000 1.038 105 I CB 2.184 39.897 38.000 -0.479 0.000 1.238 105 I HN 0.453 nan 8.210 nan 0.000 0.420 106 N N 4.635 123.248 118.700 -0.144 0.000 2.419 106 N HA 0.437 5.178 4.740 0.002 0.000 0.277 106 N C -0.821 174.631 175.510 -0.097 0.000 1.006 106 N CA -0.270 52.731 53.050 -0.082 0.000 0.923 106 N CB 2.347 40.821 38.487 -0.021 0.000 1.140 106 N HN 0.443 nan 8.380 nan 0.000 0.488 107 V N 1.151 121.011 119.914 -0.089 0.000 2.555 107 V HA 0.663 4.784 4.120 0.002 0.000 0.302 107 V C -2.386 173.687 176.094 -0.036 0.000 1.038 107 V CA -2.064 60.203 62.300 -0.055 0.000 0.887 107 V CB 1.505 33.306 31.823 -0.035 0.000 0.991 107 V HN 0.414 nan 8.190 nan 0.000 0.434 108 P HA 0.148 nan 4.420 nan 0.000 0.262 108 P C 0.766 178.049 177.300 -0.028 0.000 1.182 108 P CA 0.323 63.411 63.100 -0.019 0.000 0.761 108 P CB 0.513 32.209 31.700 -0.007 0.000 0.795 109 E N 1.816 121.993 120.200 -0.039 0.000 2.114 109 E HA -0.250 4.101 4.350 0.002 0.000 0.199 109 E C 1.165 177.742 176.600 -0.040 0.000 1.008 109 E CA 1.640 58.008 56.400 -0.053 0.000 0.810 109 E CB -0.052 29.616 29.700 -0.053 0.000 0.739 109 E HN 0.640 nan 8.360 nan 0.000 0.456 110 D N -0.364 120.020 120.400 -0.026 0.000 2.349 110 D HA -0.070 4.571 4.640 0.002 0.000 0.224 110 D C -0.085 176.208 176.300 -0.012 0.000 1.029 110 D CA 0.181 54.170 54.000 -0.018 0.000 0.879 110 D CB -0.376 40.416 40.800 -0.013 0.000 0.906 110 D HN -0.064 nan 8.370 nan 0.000 0.528 111 N N 1.663 120.356 118.700 -0.011 0.000 2.868 111 N HA 0.092 4.833 4.740 0.002 0.000 0.252 111 N C -0.625 174.886 175.510 0.002 0.000 1.130 111 N CA -0.215 52.833 53.050 -0.002 0.000 1.026 111 N CB 0.536 39.025 38.487 0.003 0.000 1.335 111 N HN 0.069 nan 8.380 nan 0.000 0.516 115 L N 1.722 122.993 121.223 0.081 0.000 1.990 115 L HA 0.062 4.403 4.340 0.002 0.000 0.213 115 L C 1.778 178.702 176.870 0.091 0.000 1.072 115 L CA 2.556 57.454 54.840 0.095 0.000 0.755 115 L CB -0.624 41.458 42.059 0.037 0.000 0.889 115 L HN 0.550 nan 8.230 nan 0.000 0.432 119 E N 0.948 121.282 120.200 0.224 0.000 2.106 119 E HA -0.152 4.200 4.350 0.002 0.000 0.192 119 E C 1.928 178.612 176.600 0.140 0.000 0.984 119 E CA 1.016 57.523 56.400 0.178 0.000 0.806 119 E CB 0.007 29.776 29.700 0.116 0.000 0.750 119 E HN 0.213 nan 8.360 nan 0.000 0.458 120 R N 0.427 120.987 120.500 0.100 0.000 2.152 120 R HA -0.078 4.263 4.340 0.002 0.000 0.232 120 R C 1.831 178.186 176.300 0.091 0.000 1.117 120 R CA 0.735 56.876 56.100 0.069 0.000 0.981 120 R CB 0.053 30.372 30.300 0.032 0.000 0.870 120 R HN 0.181 nan 8.270 nan 0.000 0.451 121 L N -1.481 119.834 121.223 0.152 0.000 2.529 121 L HA 0.203 4.544 4.340 0.002 0.000 0.223 121 L C 1.168 178.178 176.870 0.233 0.000 1.113 121 L CA 0.602 55.566 54.840 0.208 0.000 0.861 121 L CB 0.651 42.886 42.059 0.294 0.000 1.012 121 L HN 0.494 nan 8.230 nan 0.000 0.461 122 G N -1.628 107.304 108.800 0.220 0.000 2.168 122 G HA2 -0.258 3.703 3.960 0.002 0.000 0.197 122 G HA3 -0.258 3.703 3.960 0.002 0.000 0.197 122 G C -0.029 174.907 174.900 0.060 0.000 0.997 122 G CA -0.666 44.493 45.100 0.097 0.000 0.658 122 G HN 0.175 nan 8.290 nan 0.000 0.513 123 Y N 1.771 122.118 120.300 0.079 0.000 2.326 123 Y HA 0.502 5.053 4.550 0.002 0.000 0.333 123 Y C 1.049 176.974 175.900 0.042 0.000 1.240 123 Y CA 0.448 58.579 58.100 0.050 0.000 1.365 123 Y CB 0.696 39.187 38.460 0.052 0.000 1.289 123 Y HN 0.452 nan 8.280 nan 0.000 0.548 124 E N 0.746 121.038 120.200 0.153 0.000 2.367 124 E HA 0.228 4.579 4.350 0.002 0.000 0.273 124 E C -1.543 175.129 176.600 0.121 0.000 0.903 124 E CA -1.054 55.416 56.400 0.117 0.000 0.764 124 E CB 1.694 31.430 29.700 0.059 0.000 1.252 124 E HN 0.715 nan 8.360 nan 0.000 0.446 125 H N 1.170 120.257 119.070 0.029 0.000 2.646 125 H HA 0.401 4.958 4.556 0.002 0.000 0.325 125 H C -0.970 174.360 175.328 0.004 0.000 1.075 125 H CA -0.257 55.798 56.048 0.011 0.000 1.421 125 H CB 1.137 30.904 29.762 0.008 0.000 1.461 125 H HN 0.619 nan 8.280 nan 0.000 0.525 126 A N 4.362 126.874 122.820 -0.514 0.000 2.327 126 A HA 0.081 4.402 4.320 0.002 0.000 0.283 126 A C 0.103 177.206 177.584 -0.802 0.000 1.127 126 A CA -0.723 51.038 52.037 -0.461 0.000 0.810 126 A CB 0.306 19.174 19.000 -0.220 0.000 1.066 126 A HN 0.824 nan 8.150 nan 0.000 0.492 127 D N 1.937 122.094 120.400 -0.407 0.000 2.767 127 D HA 0.272 4.913 4.640 0.002 0.000 0.231 127 D C 0.187 176.409 176.300 -0.131 0.000 1.105 127 D CA 0.578 54.434 54.000 -0.241 0.000 1.024 127 D CB -0.388 40.349 40.800 -0.104 0.000 1.123 127 D HN 0.439 nan 8.370 nan 0.000 0.470 128 V N -2.248 117.588 119.914 -0.130 0.000 3.102 128 V HA 0.621 4.742 4.120 0.002 0.000 0.312 128 V C -0.558 175.552 176.094 0.027 0.000 1.135 128 V CA -1.143 61.134 62.300 -0.039 0.000 1.022 128 V CB 2.328 34.125 31.823 -0.042 0.000 1.056 128 V HN -0.038 nan 8.190 nan 0.000 0.436 129 L N 2.085 123.321 121.223 0.022 0.000 2.307 129 L HA 0.600 4.941 4.340 0.002 0.000 0.284 129 L C 0.265 177.146 176.870 0.018 0.000 1.023 129 L CA -0.456 54.402 54.840 0.029 0.000 0.810 129 L CB 2.008 44.077 42.059 0.016 0.000 1.231 129 L HN 0.777 nan 8.230 nan 0.000 0.423 130 S N 4.660 120.372 115.700 0.020 0.000 2.474 130 S HA 0.563 5.034 4.470 0.002 0.000 0.276 130 S C -0.234 174.364 174.600 -0.003 0.000 1.227 130 S CA -0.522 57.684 58.200 0.010 0.000 1.050 130 S CB 0.331 63.538 63.200 0.012 0.000 0.939 130 S HN 0.334 nan 8.310 nan 0.000 0.490 131 L N 2.694 123.913 121.223 -0.006 0.000 2.346 131 L HA 0.851 5.192 4.340 0.002 0.000 0.274 131 L C 0.503 177.361 176.870 -0.020 0.000 1.007 131 L CA -0.652 54.178 54.840 -0.016 0.000 0.818 131 L CB 2.082 44.133 42.059 -0.014 0.000 1.284 131 L HN 0.775 nan 8.230 nan 0.000 0.424 132 G N 1.382 110.162 108.800 -0.033 0.000 2.659 132 G HA2 0.628 4.590 3.960 0.002 0.000 0.296 132 G HA3 0.628 4.590 3.960 0.002 0.000 0.296 132 G C -1.847 173.026 174.900 -0.046 0.000 1.369 132 G CA -0.494 44.583 45.100 -0.037 0.000 0.937 132 G HN 0.486 nan 8.290 nan 0.000 0.485 133 K N 0.632 121.007 120.400 -0.043 0.000 2.637 133 K HA 0.472 4.793 4.320 0.002 0.000 0.248 133 K C -0.201 176.374 176.600 -0.042 0.000 0.971 133 K CA -0.906 55.355 56.287 -0.043 0.000 0.858 133 K CB 1.444 33.924 32.500 -0.033 0.000 1.170 133 K HN 0.472 nan 8.250 nan 0.000 0.443 134 R N 4.160 124.631 120.500 -0.049 0.000 2.522 134 R HA 0.082 4.423 4.340 0.002 0.000 0.284 134 R C -0.308 175.977 176.300 -0.026 0.000 1.032 134 R CA 0.603 56.681 56.100 -0.037 0.000 1.049 134 R CB 0.177 30.452 30.300 -0.042 0.000 0.956 134 R HN 0.851 nan 8.270 nan 0.000 0.422 135 L N 3.998 125.209 121.223 -0.019 0.000 2.577 135 L HA 0.367 4.708 4.340 0.002 0.000 0.225 135 L C 0.288 177.154 176.870 -0.007 0.000 1.053 135 L CA 0.050 54.881 54.840 -0.014 0.000 0.866 135 L CB 0.239 42.288 42.059 -0.016 0.000 1.132 135 L HN 0.524 nan 8.230 nan 0.000 0.486 136 I N 0.336 120.905 120.570 -0.003 0.000 2.439 136 I HA 0.208 4.379 4.170 0.002 0.000 0.285 136 I C -0.547 175.580 176.117 0.016 0.000 1.021 136 I CA -0.414 60.890 61.300 0.007 0.000 1.091 136 I CB 2.207 40.212 38.000 0.008 0.000 1.242 136 I HN 0.044 nan 8.210 nan 0.000 0.439 137 E N 4.644 124.856 120.200 0.021 0.000 2.313 137 E HA 0.307 4.658 4.350 0.002 0.000 0.272 137 E C -1.257 175.369 176.600 0.044 0.000 1.038 137 E CA -0.693 55.728 56.400 0.036 0.000 0.863 137 E CB 1.286 31.005 29.700 0.032 0.000 1.060 137 E HN 0.364 nan 8.360 nan 0.000 0.402 138 D N 1.645 122.082 120.400 0.062 0.000 2.228 138 D HA 0.363 5.004 4.640 0.002 0.000 0.247 138 D C -0.446 175.891 176.300 0.061 0.000 0.995 138 D CA -0.408 53.627 54.000 0.059 0.000 0.903 138 D CB 1.409 42.246 40.800 0.061 0.000 1.205 138 D HN 0.275 nan 8.370 nan 0.000 0.459 139 E N 0.000 120.230 120.200 0.050 0.000 2.725 139 E HA 0.000 4.351 4.350 0.002 0.000 0.291 139 E CA 0.000 56.428 56.400 0.047 0.000 0.976 139 E CB 0.000 29.725 29.700 0.042 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440