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 1mg2_1_J DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.721 174.700 0.034 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.889 68.868 0.036 0.000 0.612 8 D N 2.037 122.458 120.400 0.036 0.000 2.316 8 D HA 0.384 5.024 4.640 -0.000 0.000 0.245 8 D C -0.699 175.633 176.300 0.053 0.000 1.171 8 D CA -2.213 51.810 54.000 0.038 0.000 0.856 8 D CB 1.418 42.238 40.800 0.033 0.000 1.090 8 D HN 0.317 nan 8.370 nan 0.000 0.476 9 P HA -0.074 nan 4.420 nan 0.000 0.221 9 P C 0.855 178.194 177.300 0.065 0.000 1.150 9 P CA 0.636 63.773 63.100 0.062 0.000 0.800 9 P CB 0.516 32.243 31.700 0.045 0.000 0.787 10 R N -0.366 120.165 120.500 0.051 0.000 2.276 10 R HA 0.294 4.634 4.340 -0.000 0.000 0.196 10 R C 1.200 177.534 176.300 0.056 0.000 0.961 10 R CA -0.048 56.080 56.100 0.047 0.000 1.024 10 R CB -0.133 30.186 30.300 0.033 0.000 0.940 10 R HN 0.138 nan 8.270 nan 0.000 0.480 11 A N 1.912 124.769 122.820 0.062 0.000 2.425 11 A HA 0.056 4.376 4.320 -0.000 0.000 0.242 11 A C -0.011 177.629 177.584 0.094 0.000 1.077 11 A CA -0.253 51.822 52.037 0.063 0.000 0.781 11 A CB 0.227 19.258 19.000 0.051 0.000 1.020 11 A HN 0.164 nan 8.150 nan 0.000 0.494 12 K N 0.569 121.020 120.400 0.085 0.000 2.485 12 K HA -0.040 4.280 4.320 -0.000 0.000 0.277 12 K C -0.573 176.136 176.600 0.181 0.000 0.990 12 K CA 0.006 56.364 56.287 0.120 0.000 0.994 12 K CB 0.265 32.813 32.500 0.079 0.000 0.906 12 K HN 0.648 nan 8.250 nan 0.000 0.488 13 W N 4.680 125.999 121.300 0.032 0.000 2.251 13 W HA 0.177 4.837 4.660 0.000 0.000 0.327 13 W C -1.029 175.526 176.519 0.061 0.000 1.361 13 W CA -0.215 57.161 57.345 0.051 0.000 1.234 13 W CB 0.572 30.069 29.460 0.062 0.000 1.212 13 W HN 0.144 nan 8.180 nan 0.000 0.557 14 V N 9.959 129.631 119.914 -0.404 0.000 2.304 14 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 14 V C -1.580 174.076 176.094 -0.730 0.000 1.018 14 V CA -1.844 60.226 62.300 -0.384 0.000 0.814 14 V CB 0.848 32.552 31.823 -0.198 0.000 1.021 14 V HN 0.437 nan 8.190 nan 0.000 0.440 15 P HA 0.365 nan 4.420 nan 0.000 0.275 15 P C -1.181 175.964 177.300 -0.259 0.000 1.228 15 P CA -0.330 62.345 63.100 -0.708 0.000 0.786 15 P CB 1.323 32.829 31.700 -0.324 0.000 0.927 16 Q N 0.138 119.859 119.800 -0.131 0.000 2.484 16 Q HA 0.576 4.916 4.340 -0.000 0.000 0.285 16 Q C -1.163 174.936 176.000 0.166 0.000 1.097 16 Q CA -0.608 55.199 55.803 0.007 0.000 0.802 16 Q CB 1.110 29.861 28.738 0.021 0.000 1.444 16 Q HN 0.190 nan 8.270 nan 0.000 0.429 17 D N -0.201 120.311 120.400 0.186 0.000 2.891 17 D HA 0.234 4.874 4.640 -0.000 0.000 0.332 17 D C -0.704 175.772 176.300 0.293 0.000 1.369 17 D CA -0.092 54.122 54.000 0.355 0.000 0.827 17 D CB -0.121 40.776 40.800 0.161 0.000 1.141 17 D HN 0.684 nan 8.370 nan 0.000 0.464 18 N N -0.967 117.879 118.700 0.243 0.000 2.118 18 N HA 0.159 4.899 4.740 -0.000 0.000 0.226 18 N C -0.845 174.705 175.510 0.067 0.000 1.305 18 N CA -0.415 52.711 53.050 0.126 0.000 0.890 18 N CB 0.784 39.316 38.487 0.075 0.000 1.118 18 N HN -0.057 nan 8.380 nan 0.000 0.511 19 D N 0.702 121.141 120.400 0.065 0.000 2.452 19 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 19 D C 0.397 176.585 176.300 -0.187 0.000 1.366 19 D CA -0.551 53.423 54.000 -0.043 0.000 0.986 19 D CB 1.073 41.885 40.800 0.020 0.000 1.420 19 D HN 0.195 nan 8.370 nan 0.000 0.583 20 I N 0.329 120.618 120.570 -0.469 0.000 3.291 20 I HA 0.048 4.218 4.170 -0.000 0.000 0.279 20 I C 0.958 177.031 176.117 -0.074 0.000 1.294 20 I CA 0.507 61.384 61.300 -0.705 0.000 1.428 20 I CB 0.118 37.657 38.000 -0.769 0.000 1.070 20 I HN 0.191 nan 8.210 nan 0.000 0.478 21 Q N 1.643 121.428 119.800 -0.026 0.000 2.360 21 Q HA 0.383 4.723 4.340 -0.000 0.000 0.202 21 Q C 0.644 176.699 176.000 0.091 0.000 0.915 21 Q CA 0.014 55.842 55.803 0.041 0.000 0.943 21 Q CB 0.640 29.381 28.738 0.004 0.000 1.064 21 Q HN 0.672 nan 8.270 nan 0.000 0.511 22 A N -0.294 122.611 122.820 0.141 0.000 2.306 22 A HA 0.195 4.515 4.320 -0.000 0.000 0.314 22 A C 0.820 178.581 177.584 0.295 0.000 1.164 22 A CA -0.628 51.510 52.037 0.169 0.000 0.822 22 A CB 0.760 19.843 19.000 0.138 0.000 1.130 22 A HN 0.383 nan 8.150 nan 0.000 0.496 23 c N 0.817 119.569 118.600 0.253 0.000 2.430 23 c HA -0.063 4.507 4.570 -0.000 0.000 0.288 23 c C 1.476 175.872 174.090 0.510 0.000 1.448 23 c CA 1.144 57.673 56.329 0.333 0.000 1.784 23 c CB -1.330 41.319 42.510 0.232 0.000 1.776 23 c HN 0.902 nan 8.230 nan 0.000 0.547 24 D N -1.371 119.250 120.400 0.368 0.000 2.342 24 D HA -0.022 4.618 4.640 -0.000 0.000 0.221 24 D C 0.294 176.695 176.300 0.169 0.000 1.101 24 D CA -0.438 53.689 54.000 0.212 0.000 0.837 24 D CB -0.719 40.020 40.800 -0.103 0.000 0.938 24 D HN 0.487 nan 8.370 nan 0.000 0.508 25 Y N 2.669 123.102 120.300 0.221 0.000 2.620 25 Y HA 0.029 4.579 4.550 -0.000 0.000 0.330 25 Y C 1.748 177.743 175.900 0.159 0.000 1.186 25 Y CA -1.155 56.983 58.100 0.062 0.000 1.467 25 Y CB 0.513 38.880 38.460 -0.155 0.000 1.262 25 Y HN 0.164 nan 8.280 nan 0.000 0.550 26 W N 6.491 127.457 121.300 -0.557 0.000 2.308 26 W HA -0.236 4.424 4.660 0.000 0.000 0.301 26 W C 0.781 177.233 176.519 -0.112 0.000 1.220 26 W CA 1.758 58.972 57.345 -0.218 0.000 1.240 26 W CB -0.451 28.825 29.460 -0.307 0.000 1.142 26 W HN 0.598 nan 8.180 nan 0.000 0.521 27 R N 0.087 119.718 120.500 -1.448 0.000 2.316 27 R HA -0.068 4.272 4.340 -0.000 0.000 0.202 27 R C 0.918 177.145 176.300 -0.122 0.000 1.029 27 R CA 0.809 56.318 56.100 -0.986 0.000 1.018 27 R CB -0.755 28.849 30.300 -1.159 0.000 0.888 27 R HN 0.342 nan 8.270 nan 0.000 0.471 28 H N 0.322 119.466 119.070 0.124 0.000 2.538 28 H HA 0.055 4.611 4.556 -0.000 0.000 0.286 28 H C 1.920 177.237 175.328 -0.019 0.000 1.035 28 H CA -0.654 55.530 56.048 0.226 0.000 1.169 28 H CB -0.553 29.372 29.762 0.270 0.000 1.417 28 H HN 0.306 nan 8.280 nan 0.000 0.567 29 c N -0.798 117.763 118.600 -0.065 0.000 2.400 29 c HA 0.000 4.570 4.570 -0.000 0.000 0.291 29 c C 1.697 175.460 174.090 -0.546 0.000 1.372 29 c CA 0.871 56.702 56.329 -0.829 0.000 1.800 29 c CB -0.669 41.568 42.510 -0.454 0.000 1.869 29 c HN 0.410 nan 8.230 nan 0.000 0.533 30 S N -0.772 114.762 115.700 -0.277 0.000 2.941 30 S HA 0.420 4.890 4.470 -0.000 0.000 0.248 30 S C -0.219 173.869 174.600 -0.852 0.000 0.962 30 S CA -0.540 57.413 58.200 -0.411 0.000 1.092 30 S CB -0.470 62.641 63.200 -0.149 0.000 1.113 30 S HN 0.613 nan 8.310 nan 0.000 0.512 31 I N 1.791 121.926 120.570 -0.725 0.000 2.581 31 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 31 I C -0.854 175.049 176.117 -0.357 0.000 1.047 31 I CA -0.048 60.847 61.300 -0.674 0.000 1.374 31 I CB 0.933 38.769 38.000 -0.272 0.000 1.423 31 I HN 0.191 nan 8.210 nan 0.000 0.549 32 D N 4.828 125.066 120.400 -0.270 0.000 2.575 32 D HA 0.625 5.265 4.640 -0.000 0.000 0.250 32 D C -0.220 175.959 176.300 -0.200 0.000 1.279 32 D CA 0.550 54.426 54.000 -0.205 0.000 0.925 32 D CB 1.314 41.992 40.800 -0.204 0.000 1.261 32 D HN 0.861 nan 8.370 nan 0.000 0.567 33 G N 3.720 112.437 108.800 -0.138 0.000 2.130 33 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.151 33 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.151 33 G C -1.142 173.803 174.900 0.074 0.000 1.173 33 G CA -0.684 44.386 45.100 -0.051 0.000 1.278 33 G HN 0.544 nan 8.290 nan 0.000 0.479 34 N N -0.008 118.797 118.700 0.175 0.000 2.229 34 N HA 0.535 5.275 4.740 -0.000 0.000 0.298 34 N C -0.901 174.583 175.510 -0.043 0.000 1.114 34 N CA -0.648 52.415 53.050 0.021 0.000 0.776 34 N CB 2.546 41.017 38.487 -0.028 0.000 1.501 34 N HN 0.425 nan 8.380 nan 0.000 0.474 35 I N 1.423 121.936 120.570 -0.095 0.000 2.436 35 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 35 I C 1.566 177.633 176.117 -0.082 0.000 1.083 35 I CA -0.434 60.794 61.300 -0.119 0.000 1.372 35 I CB 0.381 38.301 38.000 -0.133 0.000 1.408 35 I HN 0.615 nan 8.210 nan 0.000 0.516 36 c N 3.764 122.326 118.600 -0.063 0.000 2.403 36 c HA -0.208 4.362 4.570 -0.000 0.000 0.277 36 c C 2.341 176.409 174.090 -0.037 0.000 1.248 36 c CA 1.278 57.571 56.329 -0.060 0.000 1.762 36 c CB -1.006 41.486 42.510 -0.029 0.000 2.014 36 c HN 0.913 nan 8.230 nan 0.000 0.486 37 D N -0.647 119.739 120.400 -0.023 0.000 2.311 37 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 37 D C 1.544 177.831 176.300 -0.021 0.000 0.972 37 D CA 0.976 54.964 54.000 -0.021 0.000 0.887 37 D CB -0.131 40.655 40.800 -0.023 0.000 0.915 37 D HN 0.520 nan 8.370 nan 0.000 0.497 38 c N -0.345 118.238 118.600 -0.028 0.000 2.697 38 c HA 0.251 4.821 4.570 -0.000 0.000 0.267 38 c C 1.502 175.584 174.090 -0.014 0.000 1.278 38 c CA 0.421 56.737 56.329 -0.023 0.000 1.708 38 c CB -1.125 41.367 42.510 -0.028 0.000 1.860 38 c HN 0.411 nan 8.230 nan 0.000 0.589 39 S N -1.226 114.471 115.700 -0.006 0.000 2.952 39 S HA 0.487 4.957 4.470 -0.000 0.000 0.251 39 S C 0.882 175.518 174.600 0.059 0.000 1.021 39 S CA 0.609 58.836 58.200 0.045 0.000 1.067 39 S CB 0.113 63.358 63.200 0.075 0.000 1.002 39 S HN 0.812 nan 8.310 nan 0.000 0.574 40 G N -0.060 108.753 108.800 0.020 0.000 2.201 40 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 40 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 40 G C 0.568 175.461 174.900 -0.011 0.000 0.994 40 G CA -0.108 44.995 45.100 0.006 0.000 0.644 40 G HN 1.059 nan 8.290 nan 0.000 0.508 41 G N -0.138 108.655 108.800 -0.011 0.000 2.630 41 G HA2 0.853 4.813 3.960 -0.000 0.000 0.223 41 G HA3 0.853 4.813 3.960 -0.000 0.000 0.223 41 G C 0.421 175.310 174.900 -0.019 0.000 1.434 41 G CA 0.972 46.060 45.100 -0.020 0.000 1.057 41 G HN 1.735 nan 8.290 nan 0.000 0.570 42 S N -2.357 113.332 115.700 -0.018 0.000 2.819 42 S HA 0.389 4.859 4.470 -0.000 0.000 0.299 42 S C 1.145 175.739 174.600 -0.011 0.000 1.192 42 S CA -0.480 57.709 58.200 -0.019 0.000 0.847 42 S CB 0.907 64.094 63.200 -0.021 0.000 1.224 42 S HN 0.475 nan 8.310 nan 0.000 0.537 43 L N 0.969 122.182 121.223 -0.018 0.000 2.043 43 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 43 L C 1.983 178.863 176.870 0.017 0.000 1.075 43 L CA 2.449 57.290 54.840 0.001 0.000 0.752 43 L CB -0.683 41.355 42.059 -0.036 0.000 0.891 43 L HN 1.086 nan 8.230 nan 0.000 0.432 44 T N -4.819 109.732 114.554 -0.005 0.000 3.145 44 T HA 0.236 4.586 4.350 -0.000 0.000 0.281 44 T C 0.183 174.877 174.700 -0.010 0.000 1.003 44 T CA -0.542 61.552 62.100 -0.009 0.000 0.901 44 T CB -0.119 68.736 68.868 -0.023 0.000 1.112 44 T HN 0.239 nan 8.240 nan 0.000 0.535 45 N N -0.278 118.416 118.700 -0.011 0.000 2.265 45 N HA 0.610 5.350 4.740 -0.000 0.000 0.300 45 N C -1.126 174.371 175.510 -0.021 0.000 1.148 45 N CA -0.848 52.192 53.050 -0.017 0.000 0.772 45 N CB 1.660 40.135 38.487 -0.020 0.000 1.434 45 N HN 0.138 nan 8.380 nan 0.000 0.481 46 c N 1.575 120.156 118.600 -0.032 0.000 2.534 46 c HA 0.427 4.997 4.570 -0.000 0.000 0.385 46 c C -1.872 172.177 174.090 -0.068 0.000 1.264 46 c CA -0.865 55.435 56.329 -0.049 0.000 2.342 46 c CB 0.092 42.563 42.510 -0.066 0.000 2.564 46 c HN 0.571 nan 8.230 nan 0.000 0.603 47 P HA 0.242 nan 4.420 nan 0.000 0.272 47 P C -2.577 174.619 177.300 -0.174 0.000 1.230 47 P CA -0.826 62.212 63.100 -0.103 0.000 0.788 47 P CB -0.192 31.462 31.700 -0.076 0.000 0.949 48 P HA 0.072 nan 4.420 nan 0.000 0.265 48 P C 0.965 178.140 177.300 -0.207 0.000 1.193 48 P CA 1.215 64.241 63.100 -0.123 0.000 0.765 48 P CB 0.070 31.735 31.700 -0.059 0.000 0.823 49 G N 1.373 110.072 108.800 -0.167 0.000 2.241 49 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 49 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 49 G C 0.440 175.144 174.900 -0.327 0.000 0.998 49 G CA 0.426 45.434 45.100 -0.153 0.000 0.621 49 G HN 0.823 nan 8.290 nan 0.000 0.519 50 T N -1.074 113.172 114.554 -0.513 0.000 2.881 50 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 50 T C -0.244 174.339 174.700 -0.196 0.000 0.982 50 T CA -0.421 61.396 62.100 -0.471 0.000 0.989 50 T CB 2.089 70.637 68.868 -0.533 0.000 1.058 50 T HN 0.173 nan 8.240 nan 0.000 0.529 51 K N 1.282 121.609 120.400 -0.122 0.000 2.244 51 K HA 0.492 4.812 4.320 -0.000 0.000 0.260 51 K C -0.913 175.664 176.600 -0.038 0.000 0.951 51 K CA -1.024 55.230 56.287 -0.056 0.000 0.826 51 K CB 1.749 34.237 32.500 -0.020 0.000 1.108 51 K HN 0.607 nan 8.250 nan 0.000 0.433 52 L N 2.539 123.749 121.223 -0.022 0.000 2.278 52 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 52 L C -0.114 176.772 176.870 0.025 0.000 1.072 52 L CA -0.104 54.734 54.840 -0.002 0.000 0.819 52 L CB 0.466 42.521 42.059 -0.007 0.000 1.176 52 L HN 0.772 nan 8.230 nan 0.000 0.435 53 A N 3.341 126.189 122.820 0.047 0.000 2.366 53 A HA 0.455 4.775 4.320 -0.000 0.000 0.249 53 A C 1.164 178.795 177.584 0.078 0.000 1.084 53 A CA 0.347 52.433 52.037 0.083 0.000 0.794 53 A CB 0.109 19.183 19.000 0.123 0.000 1.034 53 A HN 0.942 nan 8.150 nan 0.000 0.491 54 T N -1.129 113.483 114.554 0.096 0.000 3.046 54 T HA 0.453 4.803 4.350 -0.000 0.000 0.242 54 T C 0.968 175.703 174.700 0.058 0.000 1.018 54 T CA 0.744 62.883 62.100 0.065 0.000 1.131 54 T CB -0.485 68.420 68.868 0.061 0.000 0.904 54 T HN 1.222 nan 8.240 nan 0.000 0.459 55 A N 1.497 124.390 122.820 0.122 0.000 2.272 55 A HA 0.795 5.115 4.320 -0.000 0.000 0.275 55 A C 0.474 178.063 177.584 0.009 0.000 1.096 55 A CA 0.028 52.111 52.037 0.078 0.000 0.822 55 A CB 0.498 19.639 19.000 0.235 0.000 1.088 55 A HN 1.293 nan 8.150 nan 0.000 0.495 59 A N 0.400 123.409 122.820 0.314 0.000 2.582 59 A HA 0.850 5.170 4.320 -0.000 0.000 0.297 59 A C -0.634 177.074 177.584 0.205 0.000 1.059 59 A CA 0.206 52.425 52.037 0.303 0.000 0.705 59 A CB 1.421 20.627 19.000 0.344 0.000 1.279 59 A HN 2.237 nan 8.150 nan 0.000 0.404 60 S N 0.535 116.329 115.700 0.156 0.000 2.439 60 S HA 0.498 4.968 4.470 -0.000 0.000 0.282 60 S C -0.242 174.483 174.600 0.209 0.000 1.170 60 S CA -0.261 58.034 58.200 0.158 0.000 1.054 60 S CB -0.752 62.508 63.200 0.100 0.000 0.956 60 S HN 0.901 nan 8.310 nan 0.000 0.490 61 c N 5.787 124.572 118.600 0.308 0.000 2.351 61 c HA 0.422 4.992 4.570 -0.000 0.000 0.326 61 c C -0.310 174.104 174.090 0.540 0.000 1.272 61 c CA -1.033 55.559 56.329 0.439 0.000 1.650 61 c CB -0.298 42.490 42.510 0.464 0.000 2.257 61 c HN 0.896 nan 8.230 nan 0.000 0.505 62 Y N 3.562 124.071 120.300 0.347 0.000 2.359 62 Y HA 0.288 4.838 4.550 -0.000 0.000 0.334 62 Y C 0.365 176.283 175.900 0.030 0.000 1.058 62 Y CA 0.221 58.421 58.100 0.166 0.000 1.244 62 Y CB 0.262 38.793 38.460 0.118 0.000 1.187 62 Y HN 0.736 nan 8.280 nan 0.000 0.510 63 N N 8.807 126.927 118.700 -0.966 0.000 2.462 63 N HA 0.243 4.983 4.740 -0.000 0.000 0.242 63 N C -2.089 172.654 175.510 -1.279 0.000 1.010 63 N CA -2.571 49.581 53.050 -1.497 0.000 0.939 63 N CB 1.359 38.787 38.487 -1.765 0.000 1.127 63 N HN 0.432 nan 8.380 nan 0.000 0.509 64 P HA -0.070 nan 4.420 nan 0.000 0.225 64 P C 0.774 177.862 177.300 -0.353 0.000 1.148 64 P CA 0.972 63.793 63.100 -0.464 0.000 0.779 64 P CB 0.442 32.045 31.700 -0.162 0.000 0.780 65 T N 0.844 115.139 114.554 -0.432 0.000 2.770 65 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 65 T C 1.109 175.673 174.700 -0.226 0.000 1.039 65 T CA 1.958 63.895 62.100 -0.271 0.000 1.142 65 T CB -0.503 68.216 68.868 -0.248 0.000 0.868 65 T HN 0.345 nan 8.240 nan 0.000 0.435 66 D N -0.609 119.617 120.400 -0.289 0.000 2.431 66 D HA 0.284 4.924 4.640 -0.000 0.000 0.213 66 D C 1.345 177.535 176.300 -0.184 0.000 1.130 66 D CA 0.447 54.340 54.000 -0.178 0.000 0.834 66 D CB -0.523 40.214 40.800 -0.105 0.000 0.985 66 D HN 0.364 nan 8.370 nan 0.000 0.504 67 G N 0.127 108.740 108.800 -0.312 0.000 2.166 67 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 67 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 67 G C 0.072 174.889 174.900 -0.139 0.000 0.986 67 G CA 0.329 45.310 45.100 -0.198 0.000 0.683 67 G HN 0.390 nan 8.290 nan 0.000 0.527 68 Q N -0.076 119.562 119.800 -0.271 0.000 2.215 68 Q HA 0.667 5.007 4.340 -0.000 0.000 0.256 68 Q C -0.214 175.603 176.000 -0.304 0.000 0.972 68 Q CA -0.322 55.324 55.803 -0.262 0.000 0.889 68 Q CB 1.801 30.321 28.738 -0.363 0.000 1.281 68 Q HN 0.192 nan 8.270 nan 0.000 0.456 69 S N 1.144 116.683 115.700 -0.268 0.000 2.451 69 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 69 S C -1.130 173.322 174.600 -0.248 0.000 1.116 69 S CA -0.447 57.710 58.200 -0.071 0.000 1.093 69 S CB 0.365 63.608 63.200 0.072 0.000 1.017 69 S HN 0.302 nan 8.310 nan 0.000 0.482 70 Y N 1.257 121.660 120.300 0.173 0.000 2.485 70 Y HA 0.544 5.094 4.550 -0.000 0.000 0.345 70 Y C -0.245 175.742 175.900 0.146 0.000 0.998 70 Y CA -1.137 57.069 58.100 0.177 0.000 1.059 70 Y CB 0.942 39.570 38.460 0.281 0.000 1.234 70 Y HN 0.452 nan 8.280 nan 0.000 0.461 71 L N 4.505 125.862 121.223 0.223 0.000 2.281 71 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 71 L C -1.006 175.890 176.870 0.044 0.000 1.074 71 L CA -0.108 54.806 54.840 0.124 0.000 0.817 71 L CB -0.154 41.956 42.059 0.085 0.000 1.168 71 L HN 0.387 nan 8.230 nan 0.000 0.434 72 I N 5.181 125.714 120.570 -0.062 0.000 2.359 72 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 72 I C 0.354 176.212 176.117 -0.431 0.000 0.987 72 I CA -0.578 60.531 61.300 -0.319 0.000 1.225 72 I CB 1.220 38.877 38.000 -0.572 0.000 1.366 72 I HN 0.702 nan 8.210 nan 0.000 0.466 73 A N 6.990 129.589 122.820 -0.369 0.000 2.341 73 A HA 0.423 4.743 4.320 -0.000 0.000 0.326 73 A C -0.840 176.572 177.584 -0.286 0.000 1.402 73 A CA -0.419 51.454 52.037 -0.273 0.000 0.957 73 A CB -0.377 18.526 19.000 -0.160 0.000 1.151 73 A HN 0.523 nan 8.150 nan 0.000 0.533 74 Y N 2.901 123.173 120.300 -0.048 0.000 2.532 74 Y HA 0.105 4.655 4.550 -0.000 0.000 0.337 74 Y C 1.192 177.112 175.900 0.033 0.000 1.274 74 Y CA 0.277 58.383 58.100 0.009 0.000 1.817 74 Y CB -0.290 38.196 38.460 0.043 0.000 1.769 74 Y HN 0.547 nan 8.280 nan 0.000 0.447 75 R N 1.230 121.803 120.500 0.122 0.000 2.490 75 R HA 0.180 4.520 4.340 -0.000 0.000 0.278 75 R C -0.597 175.812 176.300 0.181 0.000 1.069 75 R CA -0.568 55.611 56.100 0.131 0.000 1.080 75 R CB 0.712 31.048 30.300 0.060 0.000 1.030 75 R HN 0.379 nan 8.270 nan 0.000 0.491 76 D N 0.625 121.146 120.400 0.202 0.000 2.217 76 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 76 D C -0.505 175.832 176.300 0.061 0.000 1.008 76 D CA -0.331 53.773 54.000 0.172 0.000 0.914 76 D CB 1.604 42.567 40.800 0.271 0.000 1.182 76 D HN 0.404 nan 8.370 nan 0.000 0.451 77 c N 1.687 120.277 118.600 -0.018 0.000 2.295 77 c HA 0.602 5.172 4.570 -0.000 0.000 0.331 77 c C 0.463 174.511 174.090 -0.070 0.000 1.280 77 c CA -0.708 55.592 56.329 -0.048 0.000 1.746 77 c CB -0.579 41.902 42.510 -0.049 0.000 2.328 77 c HN 0.567 nan 8.230 nan 0.000 0.521 78 c N 0.831 119.399 118.600 -0.054 0.000 3.028 78 c HA 0.948 5.518 4.570 -0.000 0.000 0.338 78 c C 1.213 175.298 174.090 -0.008 0.000 1.366 78 c CA 0.398 56.712 56.329 -0.024 0.000 1.610 78 c CB 0.641 43.151 42.510 -0.001 0.000 2.063 78 c HN 1.243 nan 8.230 nan 0.000 0.463 79 G N -0.575 108.256 108.800 0.053 0.000 2.141 79 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 79 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 79 G C -0.672 174.385 174.900 0.262 0.000 0.984 79 G CA 0.402 45.568 45.100 0.109 0.000 0.660 79 G HN 0.657 nan 8.290 nan 0.000 0.525 80 Y N -0.392 119.845 120.300 -0.105 0.000 2.553 80 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 80 Y C 0.201 176.103 175.900 0.003 0.000 1.019 80 Y CA -1.953 56.067 58.100 -0.134 0.000 1.032 80 Y CB 1.444 39.624 38.460 -0.466 0.000 1.284 80 Y HN 0.117 nan 8.280 nan 0.000 0.466 81 N N 0.236 119.008 118.700 0.119 0.000 2.444 81 N HA 0.164 4.904 4.740 -0.000 0.000 0.255 81 N C -0.875 174.776 175.510 0.234 0.000 1.255 81 N CA -0.100 53.023 53.050 0.122 0.000 0.933 81 N CB 0.823 39.335 38.487 0.042 0.000 1.143 81 N HN 0.369 nan 8.380 nan 0.000 0.453 82 V N 1.834 121.843 119.914 0.158 0.000 2.681 82 V HA -0.104 4.016 4.120 -0.000 0.000 0.306 82 V C 1.907 178.037 176.094 0.060 0.000 1.077 82 V CA 0.617 62.981 62.300 0.106 0.000 1.224 82 V CB -0.362 31.539 31.823 0.131 0.000 0.879 82 V HN 0.832 nan 8.190 nan 0.000 0.494 83 S N 2.855 118.457 115.700 -0.163 0.000 2.383 83 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 83 S C 1.804 176.390 174.600 -0.023 0.000 1.030 83 S CA 1.311 59.430 58.200 -0.135 0.000 1.002 83 S CB -0.665 62.273 63.200 -0.437 0.000 0.829 83 S HN 2.479 nan 8.310 nan 0.000 0.467 84 G N 1.024 109.808 108.800 -0.027 0.000 2.179 84 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 84 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 84 G C 0.106 175.002 174.900 -0.007 0.000 0.977 84 G CA 0.246 45.346 45.100 0.001 0.000 0.641 84 G HN 0.639 nan 8.290 nan 0.000 0.533 85 R N -0.951 119.532 120.500 -0.028 0.000 2.514 85 R HA 0.540 4.880 4.340 -0.000 0.000 0.301 85 R C 0.698 176.981 176.300 -0.028 0.000 0.962 85 R CA -0.037 56.050 56.100 -0.021 0.000 0.882 85 R CB 1.244 31.532 30.300 -0.019 0.000 1.143 85 R HN 0.683 nan 8.270 nan 0.000 0.452 86 c N 2.347 120.939 118.600 -0.013 0.000 3.690 86 c HA -0.080 4.490 4.570 -0.000 0.000 0.295 86 c C -1.827 172.254 174.090 -0.016 0.000 1.283 86 c CA -0.675 55.648 56.329 -0.010 0.000 2.212 86 c CB -2.148 40.351 42.510 -0.018 0.000 1.407 86 c HN 0.628 nan 8.230 nan 0.000 0.595 87 P HA 0.522 nan 4.420 nan 0.000 0.279 87 P C -0.214 177.083 177.300 -0.004 0.000 1.239 87 P CA 0.166 63.264 63.100 -0.004 0.000 0.789 87 P CB 1.027 32.728 31.700 0.002 0.000 0.933 88 c N 3.060 121.647 118.600 -0.021 0.000 3.086 88 c HA 0.648 5.218 4.570 -0.000 0.000 0.311 88 c C -0.814 173.246 174.090 -0.050 0.000 1.260 88 c CA -0.407 55.913 56.329 -0.015 0.000 1.426 88 c CB 1.625 44.124 42.510 -0.018 0.000 1.826 88 c HN 0.581 nan 8.230 nan 0.000 0.474 89 L N 3.963 125.160 121.223 -0.042 0.000 2.611 89 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 89 L C -1.467 175.344 176.870 -0.100 0.000 0.969 89 L CA 0.005 54.793 54.840 -0.086 0.000 0.894 89 L CB 0.676 42.693 42.059 -0.071 0.000 1.229 89 L HN 0.753 nan 8.230 nan 0.000 0.416 90 N N 2.134 120.725 118.700 -0.182 0.000 2.265 90 N HA 0.723 5.463 4.740 -0.000 0.000 0.300 90 N C -0.423 174.918 175.510 -0.282 0.000 1.148 90 N CA -0.084 52.794 53.050 -0.286 0.000 0.772 90 N CB 2.290 40.473 38.487 -0.507 0.000 1.434 90 N HN 0.552 nan 8.380 nan 0.000 0.481 91 T N -2.601 111.793 114.554 -0.266 0.000 3.633 91 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 91 T C -0.416 174.183 174.700 -0.169 0.000 0.991 91 T CA -0.602 61.387 62.100 -0.186 0.000 1.036 91 T CB -0.024 68.775 68.868 -0.116 0.000 1.148 91 T HN 0.134 nan 8.240 nan 0.000 0.501 92 E N 1.786 121.845 120.200 -0.234 0.000 2.383 92 E HA 0.358 4.708 4.350 -0.000 0.000 0.257 92 E C 1.463 178.003 176.600 -0.100 0.000 1.079 92 E CA 0.957 57.264 56.400 -0.155 0.000 0.934 92 E CB 0.381 29.972 29.700 -0.182 0.000 0.978 92 E HN 0.829 nan 8.360 nan 0.000 0.462 93 G N 3.338 112.079 108.800 -0.099 0.000 2.168 93 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 93 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 93 G C 0.357 175.166 174.900 -0.152 0.000 0.977 93 G CA 0.362 45.372 45.100 -0.150 0.000 0.659 93 G HN 0.508 nan 8.290 nan 0.000 0.533 94 E N 0.255 120.406 120.200 -0.081 0.000 2.366 94 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 94 E C -0.054 176.528 176.600 -0.030 0.000 1.015 94 E CA -0.110 56.276 56.400 -0.024 0.000 0.906 94 E CB 0.381 30.057 29.700 -0.039 0.000 0.979 94 E HN 0.179 nan 8.360 nan 0.000 0.443 95 L N 6.202 127.435 121.223 0.017 0.000 2.322 95 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 95 L C -2.073 174.751 176.870 -0.077 0.000 1.012 95 L CA -2.302 52.514 54.840 -0.041 0.000 0.815 95 L CB 0.960 43.005 42.059 -0.022 0.000 1.295 95 L HN 0.460 nan 8.230 nan 0.000 0.438 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C 0.959 178.144 177.300 -0.191 0.000 1.238 96 P CA -0.117 62.880 63.100 -0.172 0.000 0.794 96 P CB 0.532 32.137 31.700 -0.158 0.000 0.959 97 V N 1.510 121.405 119.914 -0.032 0.000 2.568 97 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 97 V C 1.540 177.669 176.094 0.059 0.000 1.072 97 V CA 1.779 64.095 62.300 0.028 0.000 1.084 97 V CB -1.541 30.317 31.823 0.058 0.000 0.676 97 V HN 0.572 nan 8.190 nan 0.000 0.469 98 Y N -0.501 119.835 120.300 0.060 0.000 2.632 98 Y HA 0.289 4.839 4.550 -0.000 0.000 0.301 98 Y C 1.350 177.295 175.900 0.074 0.000 1.172 98 Y CA -0.060 58.074 58.100 0.056 0.000 1.328 98 Y CB -0.193 38.292 38.460 0.043 0.000 1.016 98 Y HN 0.049 nan 8.280 nan 0.000 0.529 99 R N 1.750 122.138 120.500 -0.187 0.000 2.782 99 R HA 0.216 4.556 4.340 -0.000 0.000 0.293 99 R C -2.180 174.129 176.300 0.015 0.000 1.333 99 R CA -2.018 54.038 56.100 -0.074 0.000 1.479 99 R CB 0.144 30.366 30.300 -0.129 0.000 1.306 99 R HN 0.214 nan 8.270 nan 0.000 0.654 100 P HA -0.263 nan 4.420 nan 0.000 0.218 100 P C 1.018 178.416 177.300 0.163 0.000 1.152 100 P CA 1.453 64.668 63.100 0.192 0.000 0.857 100 P CB 0.295 32.136 31.700 0.235 0.000 0.787 101 E N -0.158 119.984 120.200 -0.097 0.000 2.273 101 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 101 E C 0.876 177.151 176.600 -0.542 0.000 1.002 101 E CA 1.216 57.363 56.400 -0.422 0.000 0.828 101 E CB -0.949 28.352 29.700 -0.664 0.000 0.747 101 E HN 0.325 nan 8.360 nan 0.000 0.491 102 F N 0.544 120.518 119.950 0.039 0.000 2.724 102 F HA 0.446 4.973 4.527 0.000 0.000 0.310 102 F C 0.677 176.518 175.800 0.068 0.000 1.107 102 F CA -0.486 57.535 58.000 0.035 0.000 1.218 102 F CB 0.627 39.625 39.000 -0.004 0.000 1.042 102 F HN -0.016 nan 8.300 nan 0.000 0.540 103 A N 1.207 124.191 122.820 0.273 0.000 2.289 103 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 103 A C 0.797 178.564 177.584 0.304 0.000 1.208 103 A CA -0.431 51.739 52.037 0.221 0.000 0.845 103 A CB -0.101 18.996 19.000 0.162 0.000 1.125 103 A HN 0.564 nan 8.150 nan 0.000 0.517 104 N N 1.041 119.830 118.700 0.149 0.000 2.234 104 N HA 0.018 4.758 4.740 -0.000 0.000 0.227 104 N C -0.822 174.668 175.510 -0.032 0.000 1.151 104 N CA -0.332 52.787 53.050 0.115 0.000 0.865 104 N CB 0.515 39.001 38.487 -0.001 0.000 1.066 104 N HN 0.524 nan 8.380 nan 0.000 0.515 105 D N 0.873 121.232 120.400 -0.068 0.000 2.354 105 D HA 0.170 4.810 4.640 -0.000 0.000 0.209 105 D C 0.619 176.786 176.300 -0.222 0.000 1.015 105 D CA 0.086 54.004 54.000 -0.136 0.000 0.867 105 D CB 0.877 41.618 40.800 -0.099 0.000 0.933 105 D HN 0.397 nan 8.370 nan 0.000 0.520 106 I N 1.992 122.381 120.570 -0.302 0.000 2.529 106 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 106 I C 0.499 176.189 176.117 -0.711 0.000 1.082 106 I CA -0.397 60.557 61.300 -0.577 0.000 1.406 106 I CB 1.156 38.584 38.000 -0.953 0.000 1.405 106 I HN -0.259 nan 8.210 nan 0.000 0.548 107 I N 6.186 126.415 120.570 -0.567 0.000 2.329 107 I HA -0.032 4.138 4.170 -0.000 0.000 0.295 107 I C -0.242 175.572 176.117 -0.505 0.000 1.109 107 I CA -0.154 60.904 61.300 -0.402 0.000 1.297 107 I CB -0.561 37.279 38.000 -0.267 0.000 1.433 107 I HN 0.583 nan 8.210 nan 0.000 0.509 108 W N 5.825 127.085 121.300 -0.067 0.000 1.606 108 W HA 0.175 4.835 4.660 -0.000 0.000 0.455 108 W C 0.803 177.270 176.519 -0.087 0.000 0.711 108 W CA -0.568 56.749 57.345 -0.047 0.000 1.876 108 W CB 0.385 29.891 29.460 0.077 0.000 1.776 108 W HN 0.557 nan 8.180 nan 0.000 0.229 109 c N 0.699 119.209 118.600 -0.149 0.000 3.183 109 c HA 0.198 4.768 4.570 -0.000 0.000 0.285 109 c C 0.785 174.826 174.090 -0.082 0.000 1.313 109 c CA -0.689 55.580 56.329 -0.101 0.000 1.711 109 c CB -1.397 41.027 42.510 -0.143 0.000 2.135 109 c HN 0.219 nan 8.230 nan 0.000 0.651 110 F N 1.421 121.479 119.950 0.179 0.000 2.607 110 F HA 0.394 4.921 4.527 -0.000 0.000 0.374 110 F C 1.598 177.465 175.800 0.112 0.000 1.104 110 F CA 1.752 59.837 58.000 0.140 0.000 1.296 110 F CB -0.254 38.854 39.000 0.181 0.000 1.085 110 F HN 0.408 nan 8.300 nan 0.000 0.584 111 G N 0.902 109.857 108.800 0.258 0.000 2.195 111 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.246 111 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.246 111 G C 0.295 175.255 174.900 0.100 0.000 0.984 111 G CA -0.227 44.966 45.100 0.154 0.000 0.633 111 G HN 1.094 nan 8.290 nan 0.000 0.525 112 A N 0.183 123.057 122.820 0.089 0.000 2.445 112 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 112 A C 0.541 178.150 177.584 0.042 0.000 1.075 112 A CA 0.429 52.497 52.037 0.051 0.000 0.777 112 A CB 0.233 19.254 19.000 0.034 0.000 1.013 112 A HN 0.553 nan 8.150 nan 0.000 0.493 113 E N 0.881 121.097 120.200 0.026 0.000 2.415 113 E HA 0.233 4.583 4.350 -0.000 0.000 0.262 113 E C -0.111 176.503 176.600 0.022 0.000 1.038 113 E CA 0.844 57.257 56.400 0.022 0.000 0.921 113 E CB 0.136 29.842 29.700 0.011 0.000 0.950 113 E HN 0.578 nan 8.360 nan 0.000 0.438 114 D N 1.724 122.138 120.400 0.023 0.000 3.059 114 D HA -0.204 4.436 4.640 -0.000 0.000 0.220 114 D C -0.715 175.602 176.300 0.028 0.000 1.169 114 D CA 1.292 55.306 54.000 0.023 0.000 0.902 114 D CB -1.080 39.732 40.800 0.019 0.000 1.116 114 D HN 0.680 nan 8.370 nan 0.000 0.417 115 D N -2.429 117.993 120.400 0.037 0.000 2.837 115 D HA -0.197 4.443 4.640 -0.000 0.000 0.230 115 D C 0.439 176.758 176.300 0.031 0.000 1.152 115 D CA 1.279 55.306 54.000 0.045 0.000 0.736 115 D CB -1.534 39.294 40.800 0.046 0.000 1.084 115 D HN 0.694 nan 8.370 nan 0.000 0.429 116 A N 0.110 122.944 122.820 0.023 0.000 2.524 116 A HA 0.280 4.600 4.320 -0.000 0.000 0.250 116 A C 1.334 178.915 177.584 -0.004 0.000 1.078 116 A CA 0.427 52.473 52.037 0.015 0.000 0.761 116 A CB 0.345 19.355 19.000 0.017 0.000 1.012 116 A HN 0.177 nan 8.150 nan 0.000 0.500 117 M N 1.904 121.496 119.600 -0.013 0.000 2.289 117 M HA 0.076 4.556 4.480 -0.000 0.000 0.335 117 M C 0.716 176.999 176.300 -0.029 0.000 0.961 117 M CA 0.361 55.628 55.300 -0.056 0.000 1.018 117 M CB -0.498 32.060 32.600 -0.069 0.000 1.678 117 M HN 0.820 nan 8.290 nan 0.000 0.589 118 T N -1.120 113.443 114.554 0.014 0.000 2.897 118 T HA 0.329 4.679 4.350 -0.000 0.000 0.294 118 T C -0.579 174.177 174.700 0.092 0.000 1.004 118 T CA -0.387 61.745 62.100 0.052 0.000 1.106 118 T CB 1.391 70.292 68.868 0.055 0.000 0.949 118 T HN 0.180 nan 8.240 nan 0.000 0.520 119 Y N 2.153 122.462 120.300 0.015 0.000 2.336 119 Y HA 0.328 4.878 4.550 -0.000 0.000 0.335 119 Y C 0.922 176.889 175.900 0.111 0.000 1.046 119 Y CA -0.392 57.728 58.100 0.034 0.000 1.198 119 Y CB 0.859 39.310 38.460 -0.014 0.000 1.182 119 Y HN 0.993 nan 8.280 nan 0.000 0.502 120 H N 4.082 122.672 119.070 -0.800 0.000 2.338 120 H HA 0.294 4.850 4.556 -0.000 0.000 0.291 120 H C -0.235 174.605 175.328 -0.814 0.000 0.989 120 H CA 0.917 56.638 56.048 -0.545 0.000 1.281 120 H CB 0.423 30.029 29.762 -0.260 0.000 1.484 120 H HN 0.706 nan 8.280 nan 0.000 0.576 121 c N -1.565 116.438 118.600 -0.995 0.000 3.295 121 c HA 0.730 5.300 4.570 -0.000 0.000 0.341 121 c C -0.824 173.132 174.090 -0.224 0.000 1.418 121 c CA -0.674 55.290 56.329 -0.608 0.000 1.240 121 c CB 1.404 43.672 42.510 -0.403 0.000 1.562 121 c HN 0.409 nan 8.230 nan 0.000 0.457 122 T N 1.680 116.262 114.554 0.046 0.000 2.863 122 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 122 T C -0.118 174.651 174.700 0.114 0.000 1.009 122 T CA -0.294 61.904 62.100 0.163 0.000 0.989 122 T CB 1.181 70.205 68.868 0.260 0.000 1.004 122 T HN 0.925 nan 8.240 nan 0.000 0.455 123 I N -0.834 119.813 120.570 0.129 0.000 2.793 123 I HA 0.754 4.924 4.170 -0.000 0.000 0.313 123 I C -0.117 176.080 176.117 0.134 0.000 0.998 123 I CA -0.761 60.600 61.300 0.101 0.000 1.140 123 I CB 1.831 39.858 38.000 0.045 0.000 1.327 123 I HN 0.408 nan 8.210 nan 0.000 0.491 124 S N 3.663 119.422 115.700 0.099 0.000 2.143 124 S HA 0.374 4.844 4.470 -0.000 0.000 0.188 124 S C -2.420 172.101 174.600 -0.132 0.000 1.431 124 S CA -0.920 57.278 58.200 -0.004 0.000 1.253 124 S CB -0.114 63.204 63.200 0.197 0.000 1.137 124 S HN 0.571 nan 8.310 nan 0.000 0.457 125 P HA 0.393 nan 4.420 nan 0.000 0.281 125 P C -0.508 176.700 177.300 -0.154 0.000 1.249 125 P CA -0.531 62.496 63.100 -0.122 0.000 0.810 125 P CB 1.075 32.729 31.700 -0.077 0.000 1.008 126 I N 2.234 122.740 120.570 -0.107 0.000 2.395 126 I HA 0.064 4.234 4.170 -0.000 0.000 0.289 126 I C 1.516 177.626 176.117 -0.011 0.000 1.023 126 I CA -0.370 60.901 61.300 -0.049 0.000 1.350 126 I CB 1.521 39.510 38.000 -0.018 0.000 1.409 126 I HN 0.185 nan 8.210 nan 0.000 0.507 127 V N 2.114 122.033 119.914 0.008 0.000 3.477 127 V HA 0.692 4.811 4.120 -0.000 0.000 0.297 127 V C 0.470 176.590 176.094 0.044 0.000 1.433 127 V CA 0.250 62.555 62.300 0.008 0.000 1.052 127 V CB -0.197 31.610 31.823 -0.026 0.000 0.895 127 V HN 0.939 nan 8.190 nan 0.000 0.438 128 G N -0.296 108.563 108.800 0.100 0.000 2.336 128 G HA2 0.266 4.226 3.960 -0.000 0.000 0.300 128 G HA3 0.266 4.226 3.960 -0.000 0.000 0.300 128 G C -1.527 173.462 174.900 0.148 0.000 1.375 128 G CA -0.976 44.190 45.100 0.109 0.000 0.885 128 G HN 0.151 nan 8.290 nan 0.000 0.599 129 K N -0.294 120.141 120.400 0.059 0.000 2.154 129 K HA 0.716 5.036 4.320 -0.000 0.000 0.264 129 K C 0.483 177.052 176.600 -0.052 0.000 1.008 129 K CA 0.243 56.477 56.287 -0.089 0.000 0.937 129 K CB 1.555 33.961 32.500 -0.156 0.000 1.002 129 K HN 0.843 nan 8.250 nan 0.000 0.469 130 A N 1.229 123.997 122.820 -0.088 0.000 2.578 130 A HA 0.602 4.922 4.320 -0.000 0.000 0.255 130 A C -0.487 177.076 177.584 -0.035 0.000 1.251 130 A CA -0.573 51.453 52.037 -0.018 0.000 0.882 130 A CB 0.919 19.942 19.000 0.039 0.000 1.416 130 A HN 0.643 nan 8.150 nan 0.000 0.462 131 S N 0.000 115.697 115.700 -0.005 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 131 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517