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_N 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 0.035 0.000 0.612 8 D N 2.045 122.467 120.400 0.036 0.000 2.316 8 D HA 0.382 5.022 4.640 0.000 0.000 0.245 8 D C -0.694 175.638 176.300 0.053 0.000 1.171 8 D CA -2.210 51.813 54.000 0.038 0.000 0.856 8 D CB 1.422 42.242 40.800 0.033 0.000 1.090 8 D HN 0.319 nan 8.370 nan 0.000 0.476 9 P HA -0.075 nan 4.420 nan 0.000 0.221 9 P C 0.856 178.195 177.300 0.065 0.000 1.150 9 P CA 0.638 63.775 63.100 0.062 0.000 0.800 9 P CB 0.519 32.246 31.700 0.046 0.000 0.787 10 R N -0.367 120.164 120.500 0.051 0.000 2.276 10 R HA 0.294 4.634 4.340 0.000 0.000 0.196 10 R C 1.202 177.536 176.300 0.056 0.000 0.961 10 R CA -0.046 56.082 56.100 0.047 0.000 1.024 10 R CB -0.132 30.188 30.300 0.033 0.000 0.940 10 R HN 0.137 nan 8.270 nan 0.000 0.480 11 A N 1.918 124.775 122.820 0.062 0.000 2.425 11 A HA 0.055 4.375 4.320 0.000 0.000 0.242 11 A C -0.011 177.629 177.584 0.093 0.000 1.077 11 A CA -0.252 51.822 52.037 0.062 0.000 0.781 11 A CB 0.226 19.257 19.000 0.051 0.000 1.020 11 A HN 0.164 nan 8.150 nan 0.000 0.494 12 K N 0.580 121.031 120.400 0.084 0.000 2.485 12 K HA -0.042 4.278 4.320 0.000 0.000 0.277 12 K C -0.575 176.134 176.600 0.181 0.000 0.990 12 K CA 0.010 56.368 56.287 0.120 0.000 0.994 12 K CB 0.264 32.812 32.500 0.079 0.000 0.906 12 K HN 0.648 nan 8.250 nan 0.000 0.488 13 W N 4.690 126.010 121.300 0.032 0.000 2.308 13 W HA 0.176 4.836 4.660 0.000 0.000 0.324 13 W C -1.024 175.532 176.519 0.061 0.000 1.387 13 W CA -0.213 57.163 57.345 0.051 0.000 1.250 13 W CB 0.571 30.069 29.460 0.062 0.000 1.257 13 W HN 0.144 nan 8.180 nan 0.000 0.554 14 V N 9.977 129.647 119.914 -0.407 0.000 2.304 14 V HA 0.248 4.368 4.120 0.000 0.000 0.278 14 V C -1.572 174.088 176.094 -0.722 0.000 1.018 14 V CA -1.837 60.233 62.300 -0.383 0.000 0.814 14 V CB 0.816 32.521 31.823 -0.198 0.000 1.021 14 V HN 0.438 nan 8.190 nan 0.000 0.440 15 P HA 0.363 nan 4.420 nan 0.000 0.275 15 P C -1.171 175.976 177.300 -0.256 0.000 1.228 15 P CA -0.318 62.362 63.100 -0.700 0.000 0.786 15 P CB 1.321 32.830 31.700 -0.319 0.000 0.927 16 Q N 0.131 119.854 119.800 -0.128 0.000 2.484 16 Q HA 0.578 4.918 4.340 0.000 0.000 0.285 16 Q C -1.183 174.917 176.000 0.167 0.000 1.097 16 Q CA -0.610 55.197 55.803 0.008 0.000 0.802 16 Q CB 1.103 29.855 28.738 0.022 0.000 1.444 16 Q HN 0.194 nan 8.270 nan 0.000 0.429 17 D N -0.200 120.312 120.400 0.186 0.000 2.891 17 D HA 0.236 4.877 4.640 0.000 0.000 0.332 17 D C -0.721 175.753 176.300 0.291 0.000 1.369 17 D CA -0.101 54.112 54.000 0.355 0.000 0.827 17 D CB -0.125 40.770 40.800 0.158 0.000 1.141 17 D HN 0.682 nan 8.370 nan 0.000 0.464 18 N N -0.920 117.925 118.700 0.241 0.000 2.118 18 N HA 0.163 4.903 4.740 0.000 0.000 0.226 18 N C -0.863 174.687 175.510 0.066 0.000 1.305 18 N CA -0.421 52.704 53.050 0.125 0.000 0.890 18 N CB 0.785 39.317 38.487 0.075 0.000 1.118 18 N HN -0.055 nan 8.380 nan 0.000 0.511 19 D N 0.704 121.142 120.400 0.063 0.000 2.419 19 D HA 0.103 4.743 4.640 0.000 0.000 0.219 19 D C 0.399 176.586 176.300 -0.189 0.000 1.349 19 D CA -0.543 53.430 54.000 -0.045 0.000 0.964 19 D CB 1.037 41.849 40.800 0.019 0.000 1.463 19 D HN 0.194 nan 8.370 nan 0.000 0.573 20 I N 0.331 120.616 120.570 -0.474 0.000 3.291 20 I HA 0.043 4.213 4.170 0.000 0.000 0.279 20 I C 0.968 177.041 176.117 -0.073 0.000 1.294 20 I CA 0.531 61.408 61.300 -0.705 0.000 1.428 20 I CB 0.117 37.658 38.000 -0.764 0.000 1.070 20 I HN 0.191 nan 8.210 nan 0.000 0.478 21 Q N 1.636 121.421 119.800 -0.026 0.000 2.360 21 Q HA 0.382 4.722 4.340 0.000 0.000 0.202 21 Q C 0.642 176.697 176.000 0.091 0.000 0.915 21 Q CA 0.022 55.849 55.803 0.040 0.000 0.943 21 Q CB 0.632 29.372 28.738 0.004 0.000 1.064 21 Q HN 0.672 nan 8.270 nan 0.000 0.511 22 A N -0.291 122.613 122.820 0.140 0.000 2.306 22 A HA 0.196 4.516 4.320 0.000 0.000 0.314 22 A C 0.810 178.571 177.584 0.295 0.000 1.164 22 A CA -0.631 51.507 52.037 0.169 0.000 0.822 22 A CB 0.761 19.844 19.000 0.137 0.000 1.130 22 A HN 0.384 nan 8.150 nan 0.000 0.496 23 c N 0.826 119.578 118.600 0.253 0.000 2.430 23 c HA -0.060 4.510 4.570 0.000 0.000 0.288 23 c C 1.449 175.844 174.090 0.508 0.000 1.448 23 c CA 1.125 57.654 56.329 0.333 0.000 1.784 23 c CB -1.347 41.303 42.510 0.232 0.000 1.776 23 c HN 0.899 nan 8.230 nan 0.000 0.547 24 D N -1.391 119.229 120.400 0.367 0.000 2.342 24 D HA -0.018 4.622 4.640 0.000 0.000 0.221 24 D C 0.284 176.686 176.300 0.170 0.000 1.101 24 D CA -0.443 53.683 54.000 0.209 0.000 0.837 24 D CB -0.709 40.028 40.800 -0.105 0.000 0.938 24 D HN 0.484 nan 8.370 nan 0.000 0.508 25 Y N 2.652 123.087 120.300 0.223 0.000 2.620 25 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 25 Y C 1.747 177.743 175.900 0.160 0.000 1.186 25 Y CA -1.154 56.984 58.100 0.063 0.000 1.467 25 Y CB 0.522 38.890 38.460 -0.154 0.000 1.262 25 Y HN 0.162 nan 8.280 nan 0.000 0.550 26 W N 6.468 127.435 121.300 -0.556 0.000 2.325 26 W HA -0.232 4.428 4.660 0.000 0.000 0.299 26 W C 0.796 177.245 176.519 -0.117 0.000 1.215 26 W CA 1.753 58.967 57.345 -0.218 0.000 1.244 26 W CB -0.458 28.819 29.460 -0.305 0.000 1.140 26 W HN 0.597 nan 8.180 nan 0.000 0.523 27 R N 0.110 119.731 120.500 -1.466 0.000 2.316 27 R HA -0.069 4.271 4.340 0.000 0.000 0.202 27 R C 0.886 177.107 176.300 -0.132 0.000 1.029 27 R CA 0.807 56.306 56.100 -1.001 0.000 1.018 27 R CB -0.758 28.838 30.300 -1.174 0.000 0.888 27 R HN 0.343 nan 8.270 nan 0.000 0.471 28 H N 0.301 119.443 119.070 0.120 0.000 2.519 28 H HA 0.056 4.613 4.556 0.000 0.000 0.289 28 H C 1.898 177.214 175.328 -0.020 0.000 1.040 28 H CA -0.686 55.496 56.048 0.223 0.000 1.165 28 H CB -0.538 29.385 29.762 0.269 0.000 1.462 28 H HN 0.304 nan 8.280 nan 0.000 0.555 29 c N -0.812 117.749 118.600 -0.065 0.000 2.409 29 c HA 0.012 4.582 4.570 0.000 0.000 0.288 29 c C 1.671 175.435 174.090 -0.544 0.000 1.395 29 c CA 0.835 56.665 56.329 -0.832 0.000 1.792 29 c CB -0.657 41.578 42.510 -0.459 0.000 1.847 29 c HN 0.409 nan 8.230 nan 0.000 0.534 30 S N -0.733 114.804 115.700 -0.272 0.000 2.941 30 S HA 0.420 4.890 4.470 0.000 0.000 0.248 30 S C -0.243 173.845 174.600 -0.853 0.000 0.962 30 S CA -0.537 57.419 58.200 -0.406 0.000 1.092 30 S CB -0.471 62.642 63.200 -0.145 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.766 121.900 120.570 -0.726 0.000 2.532 31 I HA 0.451 4.621 4.170 0.000 0.000 0.292 31 I C -0.881 175.022 176.117 -0.357 0.000 1.014 31 I CA -0.080 60.813 61.300 -0.678 0.000 1.340 31 I CB 0.968 38.804 38.000 -0.273 0.000 1.422 31 I HN 0.196 nan 8.210 nan 0.000 0.528 32 D N 4.817 125.055 120.400 -0.270 0.000 2.602 32 D HA 0.624 5.265 4.640 0.000 0.000 0.245 32 D C -0.222 175.956 176.300 -0.203 0.000 1.325 32 D CA 0.545 54.421 54.000 -0.206 0.000 0.952 32 D CB 1.308 41.986 40.800 -0.204 0.000 1.317 32 D HN 0.863 nan 8.370 nan 0.000 0.577 33 G N 3.711 112.426 108.800 -0.141 0.000 2.055 33 G HA2 -0.044 3.916 3.960 0.000 0.000 0.160 33 G HA3 -0.044 3.916 3.960 0.000 0.000 0.160 33 G C -1.146 173.796 174.900 0.070 0.000 1.087 33 G CA -0.683 44.381 45.100 -0.060 0.000 1.269 33 G HN 0.541 nan 8.290 nan 0.000 0.461 34 N N 0.009 118.815 118.700 0.176 0.000 2.229 34 N HA 0.531 5.271 4.740 0.000 0.000 0.298 34 N C -0.896 174.589 175.510 -0.040 0.000 1.114 34 N CA -0.643 52.421 53.050 0.023 0.000 0.776 34 N CB 2.545 41.018 38.487 -0.024 0.000 1.501 34 N HN 0.425 nan 8.380 nan 0.000 0.474 35 I N 1.450 121.963 120.570 -0.095 0.000 2.436 35 I HA 0.026 4.197 4.170 0.000 0.000 0.289 35 I C 1.575 177.643 176.117 -0.082 0.000 1.083 35 I CA -0.432 60.796 61.300 -0.119 0.000 1.372 35 I CB 0.351 38.269 38.000 -0.136 0.000 1.408 35 I HN 0.613 nan 8.210 nan 0.000 0.516 36 C N 3.781 123.043 119.300 -0.063 0.000 2.403 36 C HA -0.212 4.248 4.460 0.000 0.000 0.277 36 C C 2.349 177.317 174.990 -0.037 0.000 1.248 36 C CA 1.298 60.280 59.018 -0.059 0.000 1.762 36 C CB -1.003 26.720 27.740 -0.029 0.000 2.014 36 C HN 0.913 nan 8.230 nan 0.000 0.486 37 D N -0.645 119.741 120.400 -0.023 0.000 2.315 37 D HA -0.129 4.511 4.640 0.000 0.000 0.211 37 D C 1.538 177.826 176.300 -0.021 0.000 0.977 37 D CA 0.986 54.973 54.000 -0.021 0.000 0.894 37 D CB -0.133 40.654 40.800 -0.023 0.000 0.910 37 D HN 0.523 nan 8.370 nan 0.000 0.490 38 c N -0.336 118.247 118.600 -0.028 0.000 2.697 38 c HA 0.255 4.825 4.570 0.000 0.000 0.267 38 c C 1.488 175.570 174.090 -0.013 0.000 1.278 38 c CA 0.416 56.732 56.329 -0.022 0.000 1.708 38 c CB -1.140 41.353 42.510 -0.028 0.000 1.860 38 c HN 0.411 nan 8.230 nan 0.000 0.589 39 S N -1.232 114.465 115.700 -0.005 0.000 3.031 39 S HA 0.486 4.956 4.470 0.000 0.000 0.253 39 S C 0.879 175.514 174.600 0.059 0.000 0.996 39 S CA 0.608 58.836 58.200 0.046 0.000 1.098 39 S CB 0.108 63.356 63.200 0.080 0.000 1.042 39 S HN 0.814 nan 8.310 nan 0.000 0.593 40 G N -0.059 108.752 108.800 0.019 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 0.569 175.462 174.900 -0.012 0.000 0.994 40 G CA -0.107 44.995 45.100 0.005 0.000 0.644 40 G HN 1.063 nan 8.290 nan 0.000 0.508 41 G N -0.143 108.650 108.800 -0.012 0.000 2.695 41 G HA2 0.853 4.814 3.960 0.000 0.000 0.213 41 G HA3 0.853 4.814 3.960 0.000 0.000 0.213 41 G C 0.415 175.303 174.900 -0.019 0.000 1.406 41 G CA 0.966 46.053 45.100 -0.021 0.000 1.049 41 G HN 1.733 nan 8.290 nan 0.000 0.573 42 S N -2.350 113.339 115.700 -0.018 0.000 2.819 42 S HA 0.388 4.859 4.470 0.000 0.000 0.299 42 S C 1.139 175.733 174.600 -0.010 0.000 1.192 42 S CA -0.496 57.693 58.200 -0.019 0.000 0.847 42 S CB 0.919 64.107 63.200 -0.021 0.000 1.224 42 S HN 0.474 nan 8.310 nan 0.000 0.537 43 L N 0.964 122.177 121.223 -0.017 0.000 2.081 43 L HA -0.079 4.261 4.340 0.000 0.000 0.212 43 L C 1.959 178.840 176.870 0.018 0.000 1.080 43 L CA 2.437 57.279 54.840 0.004 0.000 0.754 43 L CB -0.683 41.356 42.059 -0.033 0.000 0.893 43 L HN 1.087 nan 8.230 nan 0.000 0.433 44 T N -4.895 109.656 114.554 -0.004 0.000 3.145 44 T HA 0.237 4.587 4.350 0.000 0.000 0.281 44 T C 0.184 174.878 174.700 -0.010 0.000 1.003 44 T CA -0.543 61.551 62.100 -0.009 0.000 0.901 44 T CB -0.101 68.754 68.868 -0.022 0.000 1.112 44 T HN 0.234 nan 8.240 nan 0.000 0.535 45 N N -0.283 118.410 118.700 -0.011 0.000 2.265 45 N HA 0.617 5.357 4.740 0.000 0.000 0.300 45 N C -1.126 174.371 175.510 -0.022 0.000 1.148 45 N CA -0.846 52.194 53.050 -0.017 0.000 0.772 45 N CB 1.651 40.126 38.487 -0.020 0.000 1.434 45 N HN 0.138 nan 8.380 nan 0.000 0.481 46 C N 1.516 120.796 119.300 -0.032 0.000 2.534 46 C HA 0.437 4.897 4.460 0.000 0.000 0.385 46 C C -1.887 173.061 174.990 -0.070 0.000 1.264 46 C CA -0.869 58.119 59.018 -0.050 0.000 2.342 46 C CB 0.125 27.825 27.740 -0.067 0.000 2.564 46 C HN 0.571 nan 8.230 nan 0.000 0.603 47 P HA 0.246 nan 4.420 nan 0.000 0.274 47 P C -2.574 174.620 177.300 -0.177 0.000 1.237 47 P CA -0.827 62.209 63.100 -0.107 0.000 0.793 47 P CB -0.180 31.471 31.700 -0.082 0.000 0.977 48 P HA 0.062 nan 4.420 nan 0.000 0.265 48 P C 0.975 178.151 177.300 -0.207 0.000 1.193 48 P CA 1.241 64.268 63.100 -0.123 0.000 0.765 48 P CB 0.065 31.730 31.700 -0.059 0.000 0.823 49 G N 1.345 110.048 108.800 -0.163 0.000 2.253 49 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 49 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 49 G C 0.444 175.155 174.900 -0.315 0.000 0.998 49 G CA 0.452 45.464 45.100 -0.145 0.000 0.621 49 G HN 0.828 nan 8.290 nan 0.000 0.524 50 T N -1.086 113.163 114.554 -0.507 0.000 2.881 50 T HA 0.703 5.053 4.350 0.000 0.000 0.278 50 T C -0.235 174.348 174.700 -0.195 0.000 0.982 50 T CA -0.415 61.403 62.100 -0.469 0.000 0.989 50 T CB 2.072 70.618 68.868 -0.537 0.000 1.058 50 T HN 0.174 nan 8.240 nan 0.000 0.529 51 K N 1.338 121.665 120.400 -0.121 0.000 2.244 51 K HA 0.486 4.807 4.320 0.000 0.000 0.260 51 K C -0.900 175.677 176.600 -0.038 0.000 0.951 51 K CA -1.018 55.236 56.287 -0.055 0.000 0.826 51 K CB 1.732 34.220 32.500 -0.020 0.000 1.108 51 K HN 0.610 nan 8.250 nan 0.000 0.433 52 L N 2.566 123.776 121.223 -0.022 0.000 2.278 52 L HA 0.354 4.694 4.340 0.000 0.000 0.287 52 L C -0.103 176.781 176.870 0.024 0.000 1.072 52 L CA -0.096 54.742 54.840 -0.003 0.000 0.819 52 L CB 0.455 42.510 42.059 -0.007 0.000 1.176 52 L HN 0.772 nan 8.230 nan 0.000 0.435 53 A N 3.340 126.187 122.820 0.046 0.000 2.366 53 A HA 0.452 4.772 4.320 0.000 0.000 0.249 53 A C 1.168 178.798 177.584 0.077 0.000 1.084 53 A CA 0.351 52.436 52.037 0.081 0.000 0.794 53 A CB 0.107 19.178 19.000 0.120 0.000 1.034 53 A HN 0.941 nan 8.150 nan 0.000 0.491 54 T N -1.199 113.413 114.554 0.096 0.000 3.046 54 T HA 0.456 4.806 4.350 0.000 0.000 0.242 54 T C 0.956 175.690 174.700 0.058 0.000 1.018 54 T CA 0.746 62.885 62.100 0.065 0.000 1.131 54 T CB -0.465 68.440 68.868 0.061 0.000 0.904 54 T HN 1.220 nan 8.240 nan 0.000 0.459 55 A N 1.486 124.379 122.820 0.122 0.000 2.272 55 A HA 0.805 5.125 4.320 0.000 0.000 0.275 55 A C 0.460 178.050 177.584 0.009 0.000 1.096 55 A CA 0.021 52.104 52.037 0.077 0.000 0.822 55 A CB 0.545 19.685 19.000 0.232 0.000 1.088 55 A HN 1.285 nan 8.150 nan 0.000 0.495 59 A N 0.381 123.386 122.820 0.309 0.000 2.582 59 A HA 0.847 5.167 4.320 0.000 0.000 0.297 59 A C -0.639 177.066 177.584 0.202 0.000 1.059 59 A CA 0.212 52.429 52.037 0.300 0.000 0.705 59 A CB 1.401 20.605 19.000 0.341 0.000 1.279 59 A HN 2.240 nan 8.150 nan 0.000 0.404 60 S N 0.547 116.339 115.700 0.153 0.000 2.439 60 S HA 0.498 4.968 4.470 0.000 0.000 0.282 60 S C -0.238 174.485 174.600 0.206 0.000 1.170 60 S CA -0.263 58.030 58.200 0.156 0.000 1.054 60 S CB -0.758 62.501 63.200 0.097 0.000 0.956 60 S HN 0.904 nan 8.310 nan 0.000 0.490 61 c N 5.797 124.581 118.600 0.306 0.000 2.351 61 c HA 0.422 4.992 4.570 0.000 0.000 0.326 61 c C -0.304 174.112 174.090 0.544 0.000 1.272 61 c CA -1.033 55.559 56.329 0.438 0.000 1.650 61 c CB -0.319 42.468 42.510 0.461 0.000 2.257 61 c HN 0.895 nan 8.230 nan 0.000 0.505 62 Y N 3.570 124.079 120.300 0.349 0.000 2.359 62 Y HA 0.288 4.838 4.550 0.000 0.000 0.334 62 Y C 0.364 176.283 175.900 0.033 0.000 1.058 62 Y CA 0.210 58.410 58.100 0.168 0.000 1.244 62 Y CB 0.262 38.793 38.460 0.119 0.000 1.187 62 Y HN 0.735 nan 8.280 nan 0.000 0.510 63 N N 8.813 126.940 118.700 -0.955 0.000 2.462 63 N HA 0.242 4.982 4.740 0.000 0.000 0.242 63 N C -2.088 172.655 175.510 -1.279 0.000 1.010 63 N CA -2.566 49.588 53.050 -1.492 0.000 0.939 63 N CB 1.360 38.795 38.487 -1.755 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 0.787 177.873 177.300 -0.357 0.000 1.148 64 P CA 0.976 63.793 63.100 -0.472 0.000 0.779 64 P CB 0.440 32.040 31.700 -0.166 0.000 0.780 65 T N 0.868 115.161 114.554 -0.435 0.000 2.770 65 T HA -0.088 4.262 4.350 0.000 0.000 0.263 65 T C 1.112 175.674 174.700 -0.229 0.000 1.039 65 T CA 1.972 63.908 62.100 -0.273 0.000 1.142 65 T CB -0.521 68.197 68.868 -0.251 0.000 0.868 65 T HN 0.345 nan 8.240 nan 0.000 0.435 66 D N -0.587 119.638 120.400 -0.291 0.000 2.431 66 D HA 0.284 4.924 4.640 0.000 0.000 0.213 66 D C 1.347 177.537 176.300 -0.183 0.000 1.130 66 D CA 0.448 54.341 54.000 -0.178 0.000 0.834 66 D CB -0.532 40.205 40.800 -0.106 0.000 0.985 66 D HN 0.368 nan 8.370 nan 0.000 0.504 67 G N 0.119 108.733 108.800 -0.311 0.000 2.166 67 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 67 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 67 G C 0.083 174.905 174.900 -0.129 0.000 0.986 67 G CA 0.343 45.327 45.100 -0.193 0.000 0.683 67 G HN 0.392 nan 8.290 nan 0.000 0.527 68 Q N -0.087 119.556 119.800 -0.261 0.000 2.215 68 Q HA 0.668 5.008 4.340 0.000 0.000 0.256 68 Q C -0.213 175.611 176.000 -0.294 0.000 0.972 68 Q CA -0.320 55.331 55.803 -0.253 0.000 0.889 68 Q CB 1.794 30.320 28.738 -0.353 0.000 1.281 68 Q HN 0.193 nan 8.270 nan 0.000 0.456 69 S N 1.113 116.652 115.700 -0.269 0.000 2.451 69 S HA 0.617 5.087 4.470 0.000 0.000 0.301 69 S C -1.132 173.315 174.600 -0.255 0.000 1.116 69 S CA -0.453 57.703 58.200 -0.073 0.000 1.093 69 S CB 0.370 63.612 63.200 0.071 0.000 1.017 69 S HN 0.303 nan 8.310 nan 0.000 0.482 70 Y N 1.237 121.642 120.300 0.175 0.000 2.485 70 Y HA 0.545 5.096 4.550 0.000 0.000 0.345 70 Y C -0.243 175.745 175.900 0.146 0.000 0.998 70 Y CA -1.144 57.062 58.100 0.177 0.000 1.059 70 Y CB 0.936 39.564 38.460 0.280 0.000 1.234 70 Y HN 0.454 nan 8.280 nan 0.000 0.461 71 L N 4.478 125.834 121.223 0.222 0.000 2.278 71 L HA 0.392 4.732 4.340 0.000 0.000 0.287 71 L C -1.009 175.887 176.870 0.043 0.000 1.072 71 L CA -0.100 54.813 54.840 0.123 0.000 0.819 71 L CB -0.175 41.934 42.059 0.083 0.000 1.176 71 L HN 0.385 nan 8.230 nan 0.000 0.435 72 I N 5.182 125.714 120.570 -0.063 0.000 2.359 72 I HA 0.382 4.552 4.170 0.000 0.000 0.294 72 I C 0.376 176.233 176.117 -0.434 0.000 0.987 72 I CA -0.572 60.536 61.300 -0.320 0.000 1.225 72 I CB 1.207 38.864 38.000 -0.573 0.000 1.366 72 I HN 0.700 nan 8.210 nan 0.000 0.466 73 A N 7.031 129.629 122.820 -0.370 0.000 2.341 73 A HA 0.417 4.737 4.320 0.000 0.000 0.326 73 A C -0.831 176.584 177.584 -0.283 0.000 1.402 73 A CA -0.420 51.454 52.037 -0.273 0.000 0.957 73 A CB -0.402 18.502 19.000 -0.160 0.000 1.151 73 A HN 0.522 nan 8.150 nan 0.000 0.533 74 Y N 2.876 123.147 120.300 -0.048 0.000 2.532 74 Y HA 0.105 4.656 4.550 0.000 0.000 0.337 74 Y C 1.195 177.115 175.900 0.033 0.000 1.274 74 Y CA 0.285 58.390 58.100 0.008 0.000 1.817 74 Y CB -0.286 38.199 38.460 0.042 0.000 1.769 74 Y HN 0.547 nan 8.280 nan 0.000 0.447 75 R N 1.240 121.814 120.500 0.122 0.000 2.490 75 R HA 0.185 4.525 4.340 0.000 0.000 0.278 75 R C -0.607 175.801 176.300 0.180 0.000 1.069 75 R CA -0.576 55.602 56.100 0.130 0.000 1.080 75 R CB 0.717 31.053 30.300 0.060 0.000 1.030 75 R HN 0.381 nan 8.270 nan 0.000 0.491 76 D N 0.632 121.152 120.400 0.200 0.000 2.217 76 D HA 0.231 4.871 4.640 0.000 0.000 0.248 76 D C -0.508 175.828 176.300 0.059 0.000 1.008 76 D CA -0.333 53.769 54.000 0.171 0.000 0.914 76 D CB 1.627 42.589 40.800 0.269 0.000 1.182 76 D HN 0.407 nan 8.370 nan 0.000 0.451 77 C N 1.732 121.019 119.300 -0.021 0.000 2.295 77 C HA 0.605 5.065 4.460 0.000 0.000 0.331 77 C C 0.486 175.432 174.990 -0.073 0.000 1.280 77 C CA -0.719 58.269 59.018 -0.050 0.000 1.746 77 C CB -0.604 27.105 27.740 -0.052 0.000 2.328 77 C HN 0.567 nan 8.230 nan 0.000 0.521 78 c N 0.827 119.394 118.600 -0.055 0.000 3.028 78 c HA 0.949 5.519 4.570 0.000 0.000 0.338 78 c C 1.201 175.287 174.090 -0.006 0.000 1.366 78 c CA 0.385 56.699 56.329 -0.025 0.000 1.610 78 c CB 0.635 43.144 42.510 -0.002 0.000 2.063 78 c HN 1.249 nan 8.230 nan 0.000 0.463 79 G N -0.569 108.264 108.800 0.054 0.000 2.141 79 G HA2 -0.161 3.799 3.960 0.000 0.000 0.231 79 G HA3 -0.161 3.799 3.960 0.000 0.000 0.231 79 G C -0.680 174.376 174.900 0.260 0.000 0.984 79 G CA 0.400 45.567 45.100 0.110 0.000 0.660 79 G HN 0.664 nan 8.290 nan 0.000 0.525 80 Y N -0.417 119.822 120.300 -0.102 0.000 2.553 80 Y HA 0.661 5.211 4.550 0.000 0.000 0.347 80 Y C 0.192 176.096 175.900 0.007 0.000 1.019 80 Y CA -1.923 56.099 58.100 -0.130 0.000 1.032 80 Y CB 1.460 39.644 38.460 -0.460 0.000 1.284 80 Y HN 0.117 nan 8.280 nan 0.000 0.466 81 N N 0.248 119.022 118.700 0.123 0.000 2.482 81 N HA 0.170 4.910 4.740 0.000 0.000 0.260 81 N C -0.882 174.768 175.510 0.234 0.000 1.236 81 N CA -0.105 53.019 53.050 0.124 0.000 0.938 81 N CB 0.827 39.340 38.487 0.043 0.000 1.128 81 N HN 0.371 nan 8.380 nan 0.000 0.448 82 V N 1.857 121.866 119.914 0.158 0.000 2.726 82 V HA -0.110 4.010 4.120 0.000 0.000 0.304 82 V C 1.906 178.035 176.094 0.058 0.000 1.115 82 V CA 0.632 62.995 62.300 0.106 0.000 1.264 82 V CB -0.414 31.488 31.823 0.131 0.000 0.867 82 V HN 0.834 nan 8.190 nan 0.000 0.498 83 S N 2.873 118.473 115.700 -0.165 0.000 2.383 83 S HA -0.044 4.426 4.470 0.000 0.000 0.229 83 S C 1.805 176.391 174.600 -0.023 0.000 1.030 83 S CA 1.332 59.450 58.200 -0.138 0.000 1.002 83 S CB -0.671 62.265 63.200 -0.439 0.000 0.829 83 S HN 2.493 nan 8.310 nan 0.000 0.467 84 G N 1.008 109.792 108.800 -0.027 0.000 2.179 84 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 84 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 84 G C 0.104 175.000 174.900 -0.007 0.000 0.977 84 G CA 0.229 45.329 45.100 0.001 0.000 0.641 84 G HN 0.640 nan 8.290 nan 0.000 0.533 85 R N -0.947 119.536 120.500 -0.028 0.000 2.514 85 R HA 0.542 4.882 4.340 0.000 0.000 0.301 85 R C 0.705 176.989 176.300 -0.028 0.000 0.962 85 R CA -0.041 56.047 56.100 -0.021 0.000 0.882 85 R CB 1.248 31.537 30.300 -0.019 0.000 1.143 85 R HN 0.683 nan 8.270 nan 0.000 0.452 86 c N 2.315 120.908 118.600 -0.013 0.000 3.690 86 c HA -0.080 4.490 4.570 0.000 0.000 0.295 86 c C -1.816 172.264 174.090 -0.016 0.000 1.283 86 c CA -0.672 55.650 56.329 -0.011 0.000 2.212 86 c CB -2.162 40.337 42.510 -0.019 0.000 1.407 86 c HN 0.626 nan 8.230 nan 0.000 0.595 87 P HA 0.527 nan 4.420 nan 0.000 0.279 87 P C -0.218 177.079 177.300 -0.004 0.000 1.239 87 P CA 0.152 63.249 63.100 -0.005 0.000 0.789 87 P CB 1.043 32.744 31.700 0.001 0.000 0.933 88 c N 2.959 121.546 118.600 -0.022 0.000 3.086 88 c HA 0.637 5.207 4.570 0.000 0.000 0.311 88 c C -0.837 173.223 174.090 -0.050 0.000 1.260 88 c CA -0.400 55.920 56.329 -0.014 0.000 1.426 88 c CB 1.614 44.114 42.510 -0.017 0.000 1.826 88 c HN 0.582 nan 8.230 nan 0.000 0.474 89 L N 4.002 125.200 121.223 -0.042 0.000 2.555 89 L HA 0.582 4.922 4.340 0.000 0.000 0.264 89 L C -1.449 175.362 176.870 -0.098 0.000 0.972 89 L CA 0.012 54.801 54.840 -0.086 0.000 0.876 89 L CB 0.664 42.680 42.059 -0.071 0.000 1.216 89 L HN 0.751 nan 8.230 nan 0.000 0.415 90 N N 2.115 120.707 118.700 -0.180 0.000 2.292 90 N HA 0.725 5.465 4.740 0.000 0.000 0.303 90 N C -0.409 174.933 175.510 -0.280 0.000 1.140 90 N CA -0.080 52.800 53.050 -0.283 0.000 0.788 90 N CB 2.278 40.465 38.487 -0.501 0.000 1.361 90 N HN 0.549 nan 8.380 nan 0.000 0.489 91 T N -2.625 111.770 114.554 -0.265 0.000 3.633 91 T HA 0.193 4.543 4.350 0.000 0.000 0.278 91 T C -0.427 174.172 174.700 -0.168 0.000 0.991 91 T CA -0.601 61.388 62.100 -0.185 0.000 1.036 91 T CB -0.029 68.770 68.868 -0.115 0.000 1.148 91 T HN 0.133 nan 8.240 nan 0.000 0.501 92 E N 1.787 121.847 120.200 -0.233 0.000 2.383 92 E HA 0.360 4.710 4.350 0.000 0.000 0.257 92 E C 1.465 178.005 176.600 -0.100 0.000 1.079 92 E CA 0.955 57.262 56.400 -0.155 0.000 0.934 92 E CB 0.383 29.973 29.700 -0.184 0.000 0.978 92 E HN 0.828 nan 8.360 nan 0.000 0.462 93 G N 3.344 112.084 108.800 -0.100 0.000 2.168 93 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 93 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 93 G C 0.359 175.168 174.900 -0.150 0.000 0.977 93 G CA 0.371 45.381 45.100 -0.150 0.000 0.659 93 G HN 0.508 nan 8.290 nan 0.000 0.533 94 E N 0.233 120.385 120.200 -0.080 0.000 2.366 94 E HA 0.369 4.719 4.350 0.000 0.000 0.266 94 E C -0.056 176.527 176.600 -0.029 0.000 1.015 94 E CA -0.111 56.276 56.400 -0.023 0.000 0.906 94 E CB 0.381 30.057 29.700 -0.039 0.000 0.979 94 E HN 0.178 nan 8.360 nan 0.000 0.443 95 L N 6.205 127.439 121.223 0.019 0.000 2.322 95 L HA 0.469 4.809 4.340 0.000 0.000 0.269 95 L C -2.077 174.747 176.870 -0.077 0.000 1.012 95 L CA -2.303 52.514 54.840 -0.040 0.000 0.815 95 L CB 0.977 43.025 42.059 -0.019 0.000 1.295 95 L HN 0.459 nan 8.230 nan 0.000 0.438 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C 0.961 178.145 177.300 -0.193 0.000 1.238 96 P CA -0.113 62.883 63.100 -0.173 0.000 0.794 96 P CB 0.534 32.136 31.700 -0.164 0.000 0.959 97 V N 1.559 121.452 119.914 -0.034 0.000 2.568 97 V HA -0.241 3.879 4.120 0.000 0.000 0.253 97 V C 1.536 177.664 176.094 0.056 0.000 1.072 97 V CA 1.801 64.116 62.300 0.026 0.000 1.084 97 V CB -1.533 30.324 31.823 0.058 0.000 0.676 97 V HN 0.574 nan 8.190 nan 0.000 0.469 98 Y N -0.498 119.838 120.300 0.060 0.000 2.632 98 Y HA 0.292 4.842 4.550 0.000 0.000 0.301 98 Y C 1.341 177.286 175.900 0.074 0.000 1.172 98 Y CA -0.069 58.065 58.100 0.056 0.000 1.328 98 Y CB -0.199 38.287 38.460 0.042 0.000 1.016 98 Y HN 0.049 nan 8.280 nan 0.000 0.529 99 R N 1.676 122.065 120.500 -0.186 0.000 2.782 99 R HA 0.217 4.557 4.340 0.000 0.000 0.293 99 R C -2.181 174.127 176.300 0.014 0.000 1.333 99 R CA -2.035 54.021 56.100 -0.074 0.000 1.479 99 R CB 0.135 30.356 30.300 -0.132 0.000 1.306 99 R HN 0.212 nan 8.270 nan 0.000 0.654 100 P HA -0.264 nan 4.420 nan 0.000 0.218 100 P C 1.020 178.419 177.300 0.164 0.000 1.152 100 P CA 1.451 64.666 63.100 0.192 0.000 0.857 100 P CB 0.294 32.135 31.700 0.235 0.000 0.787 101 E N -0.197 119.944 120.200 -0.097 0.000 2.273 101 E HA -0.185 4.165 4.350 0.000 0.000 0.198 101 E C 0.879 177.156 176.600 -0.538 0.000 1.002 101 E CA 1.215 57.362 56.400 -0.422 0.000 0.828 101 E CB -0.937 28.365 29.700 -0.664 0.000 0.747 101 E HN 0.322 nan 8.360 nan 0.000 0.491 102 F N 0.541 120.515 119.950 0.039 0.000 2.724 102 F HA 0.445 4.972 4.527 0.000 0.000 0.310 102 F C 0.673 176.514 175.800 0.068 0.000 1.107 102 F CA -0.500 57.521 58.000 0.034 0.000 1.218 102 F CB 0.631 39.628 39.000 -0.004 0.000 1.042 102 F HN -0.017 nan 8.300 nan 0.000 0.540 103 A N 1.192 124.175 122.820 0.272 0.000 2.289 103 A HA 0.377 4.697 4.320 0.000 0.000 0.298 103 A C 0.808 178.577 177.584 0.308 0.000 1.208 103 A CA -0.428 51.742 52.037 0.222 0.000 0.845 103 A CB -0.096 19.001 19.000 0.162 0.000 1.125 103 A HN 0.561 nan 8.150 nan 0.000 0.517 104 N N 1.036 119.828 118.700 0.152 0.000 2.238 104 N HA 0.014 4.754 4.740 0.000 0.000 0.222 104 N C -0.814 174.678 175.510 -0.029 0.000 1.133 104 N CA -0.322 52.798 53.050 0.118 0.000 0.854 104 N CB 0.503 38.989 38.487 -0.001 0.000 1.041 104 N HN 0.525 nan 8.380 nan 0.000 0.510 105 D N 0.879 121.240 120.400 -0.066 0.000 2.354 105 D HA 0.171 4.811 4.640 0.000 0.000 0.209 105 D C 0.614 176.781 176.300 -0.221 0.000 1.015 105 D CA 0.091 54.010 54.000 -0.135 0.000 0.867 105 D CB 0.865 41.606 40.800 -0.098 0.000 0.933 105 D HN 0.397 nan 8.370 nan 0.000 0.520 106 I N 1.972 122.361 120.570 -0.302 0.000 2.529 106 I HA -0.023 4.147 4.170 0.000 0.000 0.284 106 I C 0.487 176.174 176.117 -0.716 0.000 1.082 106 I CA -0.415 60.537 61.300 -0.579 0.000 1.406 106 I CB 1.171 38.596 38.000 -0.959 0.000 1.405 106 I HN -0.260 nan 8.210 nan 0.000 0.548 107 I N 6.165 126.395 120.570 -0.568 0.000 2.329 107 I HA -0.032 4.138 4.170 0.000 0.000 0.295 107 I C -0.237 175.578 176.117 -0.504 0.000 1.109 107 I CA -0.169 60.890 61.300 -0.402 0.000 1.297 107 I CB -0.580 37.262 38.000 -0.264 0.000 1.433 107 I HN 0.583 nan 8.210 nan 0.000 0.509 108 W N 5.802 127.062 121.300 -0.066 0.000 1.606 108 W HA 0.172 4.832 4.660 0.000 0.000 0.455 108 W C 0.808 177.274 176.519 -0.089 0.000 0.711 108 W CA -0.569 56.748 57.345 -0.046 0.000 1.876 108 W CB 0.372 29.878 29.460 0.077 0.000 1.776 108 W HN 0.557 nan 8.180 nan 0.000 0.229 109 c N 0.647 119.156 118.600 -0.151 0.000 3.183 109 c HA 0.196 4.766 4.570 0.000 0.000 0.285 109 c C 0.798 174.836 174.090 -0.086 0.000 1.313 109 c CA -0.692 55.575 56.329 -0.103 0.000 1.711 109 c CB -1.379 41.044 42.510 -0.145 0.000 2.135 109 c HN 0.218 nan 8.230 nan 0.000 0.651 110 F N 1.431 121.489 119.950 0.180 0.000 2.607 110 F HA 0.389 4.916 4.527 0.000 0.000 0.374 110 F C 1.605 177.472 175.800 0.112 0.000 1.104 110 F CA 1.775 59.859 58.000 0.140 0.000 1.296 110 F CB -0.266 38.842 39.000 0.181 0.000 1.085 110 F HN 0.411 nan 8.300 nan 0.000 0.584 111 G N 0.872 109.826 108.800 0.257 0.000 2.199 111 G HA2 -0.122 3.838 3.960 0.000 0.000 0.254 111 G HA3 -0.122 3.838 3.960 0.000 0.000 0.254 111 G C 0.301 175.260 174.900 0.099 0.000 0.982 111 G CA -0.217 44.976 45.100 0.154 0.000 0.632 111 G HN 1.097 nan 8.290 nan 0.000 0.529 112 A N 0.173 123.046 122.820 0.088 0.000 2.425 112 A HA 0.611 4.931 4.320 0.000 0.000 0.242 112 A C 0.538 178.147 177.584 0.041 0.000 1.077 112 A CA 0.436 52.503 52.037 0.051 0.000 0.781 112 A CB 0.235 19.255 19.000 0.033 0.000 1.020 112 A HN 0.552 nan 8.150 nan 0.000 0.494 113 E N 0.834 121.049 120.200 0.026 0.000 2.415 113 E HA 0.239 4.589 4.350 0.000 0.000 0.262 113 E C -0.124 176.490 176.600 0.022 0.000 1.038 113 E CA 0.820 57.233 56.400 0.022 0.000 0.921 113 E CB 0.141 29.848 29.700 0.011 0.000 0.950 113 E HN 0.577 nan 8.360 nan 0.000 0.438 114 D N 1.712 122.126 120.400 0.023 0.000 3.059 114 D HA -0.204 4.436 4.640 0.000 0.000 0.220 114 D C -0.720 175.597 176.300 0.028 0.000 1.169 114 D CA 1.295 55.308 54.000 0.023 0.000 0.902 114 D CB -1.083 39.728 40.800 0.019 0.000 1.116 114 D HN 0.679 nan 8.370 nan 0.000 0.417 115 D N -2.433 117.989 120.400 0.036 0.000 2.837 115 D HA -0.198 4.442 4.640 0.000 0.000 0.230 115 D C 0.440 176.759 176.300 0.031 0.000 1.152 115 D CA 1.280 55.307 54.000 0.045 0.000 0.736 115 D CB -1.535 39.292 40.800 0.046 0.000 1.084 115 D HN 0.693 nan 8.370 nan 0.000 0.429 116 A N 0.103 122.937 122.820 0.023 0.000 2.524 116 A HA 0.281 4.601 4.320 0.000 0.000 0.250 116 A C 1.338 178.919 177.584 -0.005 0.000 1.078 116 A CA 0.421 52.467 52.037 0.015 0.000 0.761 116 A CB 0.351 19.362 19.000 0.017 0.000 1.012 116 A HN 0.179 nan 8.150 nan 0.000 0.500 117 M N 1.878 121.469 119.600 -0.014 0.000 2.289 117 M HA 0.074 4.554 4.480 0.000 0.000 0.335 117 M C 0.725 177.007 176.300 -0.029 0.000 0.961 117 M CA 0.378 55.643 55.300 -0.057 0.000 1.018 117 M CB -0.485 32.073 32.600 -0.070 0.000 1.678 117 M HN 0.824 nan 8.290 nan 0.000 0.589 118 T N -1.108 113.454 114.554 0.014 0.000 2.897 118 T HA 0.325 4.675 4.350 0.000 0.000 0.294 118 T C -0.583 174.171 174.700 0.091 0.000 1.004 118 T CA -0.383 61.748 62.100 0.052 0.000 1.106 118 T CB 1.380 70.281 68.868 0.055 0.000 0.949 118 T HN 0.179 nan 8.240 nan 0.000 0.520 119 Y N 2.176 122.485 120.300 0.016 0.000 2.336 119 Y HA 0.327 4.877 4.550 0.000 0.000 0.335 119 Y C 0.924 176.890 175.900 0.110 0.000 1.046 119 Y CA -0.398 57.723 58.100 0.034 0.000 1.198 119 Y CB 0.860 39.312 38.460 -0.014 0.000 1.182 119 Y HN 0.993 nan 8.280 nan 0.000 0.502 120 H N 4.068 122.655 119.070 -0.806 0.000 2.373 120 H HA 0.294 4.850 4.556 0.000 0.000 0.290 120 H C -0.239 174.603 175.328 -0.810 0.000 0.989 120 H CA 0.913 56.633 56.048 -0.547 0.000 1.250 120 H CB 0.428 30.032 29.762 -0.262 0.000 1.477 120 H HN 0.704 nan 8.280 nan 0.000 0.551 121 C N -1.584 117.114 119.300 -1.004 0.000 3.295 121 C HA 0.725 5.185 4.460 0.000 0.000 0.341 121 C C -0.824 174.036 174.990 -0.218 0.000 1.418 121 C CA -0.686 57.970 59.018 -0.603 0.000 1.240 121 C CB 1.399 28.900 27.740 -0.398 0.000 1.562 121 C HN 0.405 nan 8.230 nan 0.000 0.457 122 T N 1.700 116.286 114.554 0.053 0.000 2.863 122 T HA 0.696 5.046 4.350 0.000 0.000 0.285 122 T C -0.092 174.677 174.700 0.115 0.000 1.009 122 T CA -0.296 61.904 62.100 0.166 0.000 0.989 122 T CB 1.170 70.195 68.868 0.261 0.000 1.004 122 T HN 0.919 nan 8.240 nan 0.000 0.455 123 I N -0.806 119.841 120.570 0.129 0.000 2.793 123 I HA 0.748 4.918 4.170 0.000 0.000 0.313 123 I C -0.103 176.096 176.117 0.136 0.000 0.998 123 I CA -0.761 60.600 61.300 0.101 0.000 1.140 123 I CB 1.783 39.810 38.000 0.045 0.000 1.327 123 I HN 0.410 nan 8.210 nan 0.000 0.491 124 S N 3.553 119.313 115.700 0.101 0.000 2.139 124 S HA 0.370 4.840 4.470 0.000 0.000 0.183 124 S C -2.411 172.111 174.600 -0.130 0.000 1.473 124 S CA -0.919 57.280 58.200 -0.001 0.000 1.263 124 S CB -0.135 63.184 63.200 0.198 0.000 1.170 124 S HN 0.572 nan 8.310 nan 0.000 0.430 125 P HA 0.383 nan 4.420 nan 0.000 0.281 125 P C -0.503 176.705 177.300 -0.153 0.000 1.249 125 P CA -0.513 62.515 63.100 -0.120 0.000 0.810 125 P CB 1.059 32.713 31.700 -0.076 0.000 1.008 126 I N 2.180 122.686 120.570 -0.106 0.000 2.395 126 I HA 0.067 4.238 4.170 0.000 0.000 0.289 126 I C 1.511 177.622 176.117 -0.010 0.000 1.023 126 I CA -0.390 60.881 61.300 -0.048 0.000 1.350 126 I CB 1.555 39.546 38.000 -0.016 0.000 1.409 126 I HN 0.184 nan 8.210 nan 0.000 0.507 127 V N 2.079 121.998 119.914 0.009 0.000 3.477 127 V HA 0.690 4.810 4.120 0.000 0.000 0.297 127 V C 0.467 176.588 176.094 0.044 0.000 1.433 127 V CA 0.255 62.560 62.300 0.009 0.000 1.052 127 V CB -0.168 31.640 31.823 -0.026 0.000 0.895 127 V HN 0.935 nan 8.190 nan 0.000 0.438 128 G N -0.304 108.556 108.800 0.099 0.000 2.321 128 G HA2 0.273 4.233 3.960 0.000 0.000 0.298 128 G HA3 0.273 4.233 3.960 0.000 0.000 0.298 128 G C -1.548 173.441 174.900 0.147 0.000 1.385 128 G CA -0.970 44.195 45.100 0.108 0.000 0.856 128 G HN 0.148 nan 8.290 nan 0.000 0.584 129 K N -0.303 120.132 120.400 0.058 0.000 2.154 129 K HA 0.718 5.038 4.320 0.000 0.000 0.264 129 K C 0.468 177.036 176.600 -0.054 0.000 1.008 129 K CA 0.231 56.464 56.287 -0.091 0.000 0.937 129 K CB 1.562 33.968 32.500 -0.157 0.000 1.002 129 K HN 0.840 nan 8.250 nan 0.000 0.469 130 A N 1.219 123.984 122.820 -0.091 0.000 2.578 130 A HA 0.602 4.922 4.320 0.000 0.000 0.255 130 A C -0.490 177.071 177.584 -0.037 0.000 1.251 130 A CA -0.575 51.450 52.037 -0.020 0.000 0.882 130 A CB 0.927 19.948 19.000 0.036 0.000 1.416 130 A HN 0.644 nan 8.150 nan 0.000 0.462 131 S N 0.000 115.696 115.700 -0.006 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 131 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517