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 132l_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFGRcELAAA MXRHGLDNYR GYSLGNWVcA AXFESNFNTQ ATNRNTDGST DATA SEQUENCE DYGILQINSR WWcNDGRTPG SRNLcNIPcS ALLSSDITAS VNcAXKIVSD DATA SEQUENCE GNGMNAWVAW RNRcXGTDVQ AWIRGcRL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.162 176.094 0.113 0.000 1.182 2 V CA 0.000 62.391 62.300 0.152 0.000 1.235 2 V CB 0.000 31.904 31.823 0.135 0.000 1.184 3 F N 2.121 122.102 119.950 0.050 0.000 2.378 3 F HA 0.730 5.257 4.527 -0.000 0.000 0.319 3 F C 1.336 177.094 175.800 -0.071 0.000 1.155 3 F CA 0.839 58.807 58.000 -0.053 0.000 1.157 3 F CB 1.037 39.926 39.000 -0.184 0.000 1.252 3 F HN 0.576 nan 8.300 nan 0.000 0.550 4 G N 0.809 109.662 108.800 0.088 0.000 2.451 4 G HA2 0.271 4.231 3.960 -0.000 0.000 0.303 4 G HA3 0.271 4.231 3.960 -0.000 0.000 0.303 4 G C 0.665 175.474 174.900 -0.151 0.000 1.166 4 G CA -0.589 44.531 45.100 0.034 0.000 0.884 4 G HN 0.747 nan 8.290 nan 0.000 0.514 5 R N 0.153 120.597 120.500 -0.094 0.000 2.097 5 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 5 R C 2.290 178.527 176.300 -0.105 0.000 1.135 5 R CA 2.351 58.359 56.100 -0.153 0.000 0.934 5 R CB -0.739 29.688 30.300 0.212 0.000 0.846 5 R HN 0.529 nan 8.270 nan 0.000 0.431 6 c N 0.631 119.226 118.600 -0.008 0.000 2.435 6 c HA -0.018 4.552 4.570 -0.000 0.000 0.279 6 c C 2.553 176.641 174.090 -0.004 0.000 1.321 6 c CA 0.704 57.035 56.329 0.005 0.000 1.752 6 c CB -0.807 41.716 42.510 0.022 0.000 1.959 6 c HN 0.661 nan 8.230 nan 0.000 0.500 7 E N 0.573 120.780 120.200 0.012 0.000 2.077 7 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 7 E C 2.041 178.717 176.600 0.127 0.000 0.989 7 E CA 1.157 57.605 56.400 0.079 0.000 0.800 7 E CB -0.160 29.601 29.700 0.102 0.000 0.746 7 E HN 0.513 nan 8.360 nan 0.000 0.452 8 L N 0.775 121.995 121.223 -0.005 0.000 2.056 8 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 8 L C 2.278 179.022 176.870 -0.210 0.000 1.078 8 L CA 2.034 56.697 54.840 -0.295 0.000 0.749 8 L CB -0.737 40.932 42.059 -0.651 0.000 0.901 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.218 122.522 122.820 -0.133 0.000 1.892 9 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 9 A C 2.469 180.027 177.584 -0.043 0.000 1.188 9 A CA 2.275 54.278 52.037 -0.058 0.000 0.631 9 A CB -1.314 17.686 19.000 0.000 0.000 0.822 9 A HN 0.586 nan 8.150 nan 0.000 0.447 10 A N -0.366 122.439 122.820 -0.025 0.000 1.877 10 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 10 A C 2.538 180.103 177.584 -0.032 0.000 1.186 10 A CA 2.244 54.270 52.037 -0.018 0.000 0.620 10 A CB -1.092 17.908 19.000 -0.000 0.000 0.822 10 A HN 1.145 nan 8.150 nan 0.000 0.443 11 A N -0.557 122.255 122.820 -0.014 0.000 1.902 11 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 11 A C 1.616 179.195 177.584 -0.009 0.000 1.181 11 A CA 1.305 53.347 52.037 0.009 0.000 0.623 11 A CB -0.475 18.565 19.000 0.066 0.000 0.818 11 A HN 0.578 nan 8.150 nan 0.000 0.443 15 H N 0.313 119.300 119.070 -0.139 0.000 2.533 15 H HA 0.219 4.775 4.556 -0.000 0.000 0.271 15 H C 0.894 176.096 175.328 -0.211 0.000 1.000 15 H CA 0.983 56.927 56.048 -0.173 0.000 1.149 15 H CB 0.877 30.514 29.762 -0.210 0.000 1.375 15 H HN 0.511 nan 8.280 nan 0.000 0.582 16 G N 0.746 109.484 108.800 -0.103 0.000 2.182 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 16 G C 0.785 175.587 174.900 -0.164 0.000 1.042 16 G CA 0.348 45.388 45.100 -0.100 0.000 0.775 16 G HN 0.443 nan 8.290 nan 0.000 0.501 17 L N -0.490 120.566 121.223 -0.278 0.000 2.446 17 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 17 L C 1.337 178.114 176.870 -0.154 0.000 1.116 17 L CA 0.212 54.754 54.840 -0.496 0.000 0.844 17 L CB 0.023 41.461 42.059 -1.036 0.000 0.970 17 L HN 0.273 nan 8.230 nan 0.000 0.457 18 D N 1.302 121.690 120.400 -0.020 0.000 2.389 18 D HA -0.071 4.569 4.640 -0.000 0.000 0.263 18 D C 0.590 176.993 176.300 0.171 0.000 1.255 18 D CA 0.541 54.610 54.000 0.114 0.000 0.914 18 D CB 0.138 40.982 40.800 0.073 0.000 1.116 18 D HN 0.062 nan 8.370 nan 0.000 0.502 19 N N 2.288 121.145 118.700 0.263 0.000 2.800 19 N HA -0.309 4.431 4.740 -0.000 0.000 0.250 19 N C -0.658 174.986 175.510 0.223 0.000 1.078 19 N CA 0.374 53.552 53.050 0.213 0.000 0.804 19 N CB -1.793 36.759 38.487 0.107 0.000 1.135 19 N HN 0.558 nan 8.380 nan 0.000 0.565 20 Y N 2.589 123.010 120.300 0.201 0.000 2.632 20 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 20 Y C 1.272 177.344 175.900 0.287 0.000 1.174 20 Y CA 0.487 58.686 58.100 0.165 0.000 1.469 20 Y CB 0.457 38.941 38.460 0.041 0.000 1.242 20 Y HN 0.050 nan 8.280 nan 0.000 0.540 21 R N 3.822 124.023 120.500 -0.497 0.000 3.741 21 R HA -0.217 4.123 4.340 -0.000 0.000 0.292 21 R C 1.017 177.266 176.300 -0.085 0.000 1.176 21 R CA 1.050 57.015 56.100 -0.225 0.000 0.794 21 R CB -2.271 27.969 30.300 -0.101 0.000 1.213 21 R HN 1.511 nan 8.270 nan 0.000 0.494 22 G N -1.790 106.955 108.800 -0.092 0.000 2.175 22 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.244 22 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.244 22 G C -0.260 174.463 174.900 -0.295 0.000 0.982 22 G CA 0.333 45.309 45.100 -0.208 0.000 0.641 22 G HN 0.340 nan 8.290 nan 0.000 0.527 23 Y N 2.540 122.904 120.300 0.106 0.000 2.385 23 Y HA 0.536 5.086 4.550 -0.000 0.000 0.341 23 Y C 1.219 177.250 175.900 0.218 0.000 0.965 23 Y CA -0.334 57.814 58.100 0.080 0.000 1.180 23 Y CB 1.111 39.500 38.460 -0.117 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.502 24 S N 2.397 118.246 115.700 0.248 0.000 2.569 24 S HA -0.046 4.424 4.470 -0.000 0.000 0.274 24 S C 1.250 176.054 174.600 0.339 0.000 1.353 24 S CA -0.721 57.627 58.200 0.246 0.000 1.023 24 S CB 0.721 64.020 63.200 0.166 0.000 0.876 24 S HN 0.771 nan 8.310 nan 0.000 0.540 25 L N 3.146 124.561 121.223 0.320 0.000 2.051 25 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 25 L C 2.485 179.536 176.870 0.301 0.000 1.076 25 L CA 2.573 57.623 54.840 0.349 0.000 0.758 25 L CB -1.544 40.625 42.059 0.184 0.000 0.890 25 L HN 1.021 nan 8.230 nan 0.000 0.433 26 G N -0.949 107.991 108.800 0.234 0.000 2.475 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 26 G C 1.489 176.467 174.900 0.130 0.000 1.125 26 G CA 0.910 46.151 45.100 0.236 0.000 0.755 26 G HN 0.507 nan 8.290 nan 0.000 0.565 27 N N 0.471 119.227 118.700 0.093 0.000 2.043 27 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 27 N C 2.008 177.356 175.510 -0.270 0.000 1.037 27 N CA 1.574 54.595 53.050 -0.049 0.000 0.851 27 N CB -0.385 37.955 38.487 -0.244 0.000 1.027 27 N HN 0.624 nan 8.380 nan 0.000 0.422 28 W N 1.221 122.427 121.300 -0.158 0.000 2.388 28 W HA -0.037 4.622 4.660 -0.000 0.000 0.294 28 W C 2.390 178.745 176.519 -0.273 0.000 1.212 28 W CA 0.043 57.210 57.345 -0.296 0.000 1.271 28 W CB -0.833 28.467 29.460 -0.267 0.000 1.126 28 W HN -0.178 nan 8.180 nan 0.000 0.535 29 V N -0.212 119.708 119.914 0.009 0.000 2.307 29 V HA -0.337 3.783 4.120 -0.000 0.000 0.245 29 V C 2.241 178.131 176.094 -0.340 0.000 1.045 29 V CA 1.800 64.063 62.300 -0.061 0.000 1.024 29 V CB -1.321 30.540 31.823 0.063 0.000 0.651 29 V HN 0.439 nan 8.190 nan 0.000 0.449 30 c N 0.445 118.625 118.600 -0.700 0.000 2.413 30 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 30 c C 3.093 176.808 174.090 -0.626 0.000 1.248 30 c CA 0.916 56.475 56.329 -1.284 0.000 1.742 30 c CB -1.257 40.617 42.510 -1.059 0.000 2.017 30 c HN 0.588 nan 8.230 nan 0.000 0.481 31 A N 1.019 123.671 122.820 -0.281 0.000 1.865 31 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 31 A C 1.707 179.176 177.584 -0.193 0.000 1.191 31 A CA 1.789 53.730 52.037 -0.161 0.000 0.623 31 A CB -1.396 17.404 19.000 -0.333 0.000 0.826 31 A HN 0.953 nan 8.150 nan 0.000 0.444 35 E N 0.651 120.904 120.200 0.089 0.000 2.051 35 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 35 E C 1.809 178.450 176.600 0.068 0.000 0.979 35 E CA 1.841 58.305 56.400 0.106 0.000 0.803 35 E CB -0.082 29.696 29.700 0.130 0.000 0.761 35 E HN 0.353 nan 8.360 nan 0.000 0.451 36 S N -0.779 114.933 115.700 0.020 0.000 2.787 36 S HA 0.104 4.574 4.470 -0.000 0.000 0.255 36 S C 0.465 175.064 174.600 -0.003 0.000 1.051 36 S CA 0.148 58.368 58.200 0.033 0.000 1.124 36 S CB 0.288 63.531 63.200 0.072 0.000 1.104 36 S HN 0.068 nan 8.310 nan 0.000 0.623 37 N N 1.063 119.687 118.700 -0.127 0.000 2.747 37 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 37 N C -0.457 175.007 175.510 -0.077 0.000 1.107 37 N CA 0.901 53.815 53.050 -0.227 0.000 0.707 37 N CB -2.307 36.130 38.487 -0.083 0.000 1.054 37 N HN 0.531 nan 8.380 nan 0.000 0.555 38 F N -3.406 116.546 119.950 0.003 0.000 2.953 38 F HA -0.256 4.271 4.527 -0.000 0.000 0.292 38 F C 0.799 176.674 175.800 0.125 0.000 0.747 38 F CA 0.610 58.637 58.000 0.045 0.000 1.222 38 F CB -2.047 37.006 39.000 0.089 0.000 1.457 38 F HN 0.392 nan 8.300 nan 0.000 0.383 39 N N 0.903 119.751 118.700 0.247 0.000 2.422 39 N HA 0.243 4.982 4.740 -0.000 0.000 0.266 39 N C 1.268 176.884 175.510 0.176 0.000 1.007 39 N CA 0.780 53.948 53.050 0.196 0.000 0.941 39 N CB 1.389 39.952 38.487 0.127 0.000 1.115 39 N HN 0.231 nan 8.380 nan 0.000 0.492 40 T N 0.463 115.136 114.554 0.199 0.000 3.035 40 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 40 T C 1.029 175.809 174.700 0.132 0.000 1.109 40 T CA 1.002 63.205 62.100 0.171 0.000 1.119 40 T CB 0.125 69.113 68.868 0.199 0.000 0.900 40 T HN 0.425 nan 8.240 nan 0.000 0.503 41 Q N 0.569 120.438 119.800 0.115 0.000 2.319 41 Q HA 0.442 4.782 4.340 -0.000 0.000 0.202 41 Q C 0.929 176.981 176.000 0.087 0.000 0.896 41 Q CA 0.061 55.923 55.803 0.099 0.000 0.942 41 Q CB 0.381 29.166 28.738 0.079 0.000 1.083 41 Q HN 0.728 nan 8.270 nan 0.000 0.510 42 A N 1.943 124.813 122.820 0.083 0.000 2.511 42 A HA 0.284 4.604 4.320 -0.000 0.000 0.242 42 A C 0.477 178.076 177.584 0.026 0.000 1.069 42 A CA 0.499 52.569 52.037 0.055 0.000 0.763 42 A CB 0.068 19.105 19.000 0.061 0.000 1.001 42 A HN 0.223 nan 8.150 nan 0.000 0.498 43 T N 0.313 114.852 114.554 -0.025 0.000 2.916 43 T HA 0.665 5.015 4.350 -0.000 0.000 0.305 43 T C -1.081 173.547 174.700 -0.120 0.000 1.119 43 T CA -1.082 60.935 62.100 -0.137 0.000 1.008 43 T CB 1.528 70.279 68.868 -0.195 0.000 1.129 43 T HN 0.591 nan 8.240 nan 0.000 0.480 44 N N 1.741 120.342 118.700 -0.165 0.000 2.397 44 N HA 0.322 5.062 4.740 -0.000 0.000 0.291 44 N C -1.012 174.429 175.510 -0.114 0.000 1.065 44 N CA -0.800 52.191 53.050 -0.097 0.000 0.884 44 N CB 2.503 40.967 38.487 -0.039 0.000 1.551 44 N HN 0.442 nan 8.380 nan 0.000 0.487 45 R N 1.569 122.021 120.500 -0.080 0.000 2.390 45 R HA 0.306 4.646 4.340 -0.000 0.000 0.291 45 R C -0.325 175.953 176.300 -0.036 0.000 1.070 45 R CA -0.134 55.928 56.100 -0.064 0.000 1.014 45 R CB 0.416 30.688 30.300 -0.046 0.000 1.007 45 R HN 0.626 nan 8.270 nan 0.000 0.466 46 N N -0.902 117.779 118.700 -0.031 0.000 2.430 46 N HA 0.109 4.849 4.740 -0.000 0.000 0.298 46 N C 1.169 176.669 175.510 -0.017 0.000 1.130 46 N CA -0.423 52.617 53.050 -0.016 0.000 0.894 46 N CB 1.607 40.089 38.487 -0.009 0.000 1.209 46 N HN 0.488 nan 8.380 nan 0.000 0.503 47 T N -2.378 112.170 114.554 -0.011 0.000 2.803 47 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 47 T C 1.072 175.761 174.700 -0.019 0.000 1.052 47 T CA 1.429 63.522 62.100 -0.012 0.000 1.136 47 T CB -0.397 68.468 68.868 -0.006 0.000 0.864 47 T HN 0.684 nan 8.240 nan 0.000 0.467 48 D N 0.959 121.344 120.400 -0.025 0.000 2.352 48 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 48 D C 1.658 177.924 176.300 -0.057 0.000 1.055 48 D CA 0.677 54.652 54.000 -0.042 0.000 0.891 48 D CB -0.856 39.912 40.800 -0.053 0.000 0.897 48 D HN 0.680 nan 8.370 nan 0.000 0.529 49 G N -0.212 108.562 108.800 -0.043 0.000 2.217 49 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 49 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 49 G C 0.462 175.337 174.900 -0.041 0.000 0.990 49 G CA 0.414 45.488 45.100 -0.042 0.000 0.627 49 G HN 0.856 nan 8.290 nan 0.000 0.522 50 S N -0.414 115.256 115.700 -0.051 0.000 2.681 50 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 50 S C -0.048 174.540 174.600 -0.021 0.000 1.209 50 S CA 0.703 58.882 58.200 -0.035 0.000 0.988 50 S CB 2.186 65.344 63.200 -0.071 0.000 1.006 50 S HN 0.751 nan 8.310 nan 0.000 0.558 51 T N 1.180 115.735 114.554 0.001 0.000 2.909 51 T HA 0.470 4.820 4.350 -0.000 0.000 0.299 51 T C -1.807 172.804 174.700 -0.148 0.000 1.073 51 T CA -0.742 61.272 62.100 -0.143 0.000 0.999 51 T CB 1.492 70.171 68.868 -0.316 0.000 1.098 51 T HN 0.637 nan 8.240 nan 0.000 0.477 52 D N 1.616 121.889 120.400 -0.213 0.000 2.233 52 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 52 D C -0.962 175.199 176.300 -0.232 0.000 1.074 52 D CA -0.033 53.927 54.000 -0.068 0.000 0.838 52 D CB 1.020 41.835 40.800 0.026 0.000 1.124 52 D HN 0.411 nan 8.370 nan 0.000 0.475 53 Y N 0.636 120.997 120.300 0.103 0.000 2.364 53 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 53 Y C 1.227 177.184 175.900 0.094 0.000 0.975 53 Y CA -0.255 57.898 58.100 0.088 0.000 1.089 53 Y CB 2.007 40.514 38.460 0.079 0.000 1.192 53 Y HN 0.644 nan 8.280 nan 0.000 0.454 54 G N 2.118 111.050 108.800 0.220 0.000 2.693 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 54 G C 0.686 175.664 174.900 0.130 0.000 1.354 54 G CA -0.050 45.150 45.100 0.166 0.000 0.873 54 G HN 0.853 nan 8.290 nan 0.000 0.562 55 I N -0.346 120.284 120.570 0.101 0.000 2.315 55 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 55 I C 2.064 178.213 176.117 0.054 0.000 1.125 55 I CA 1.879 63.221 61.300 0.069 0.000 1.392 55 I CB -0.119 37.885 38.000 0.007 0.000 1.065 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.372 121.644 121.223 0.082 0.000 2.769 56 L HA 0.187 4.527 4.340 -0.000 0.000 0.240 56 L C 0.139 177.216 176.870 0.345 0.000 1.163 56 L CA -0.154 54.760 54.840 0.123 0.000 0.962 56 L CB 0.170 42.269 42.059 0.067 0.000 1.258 56 L HN 0.188 nan 8.230 nan 0.000 0.513 57 Q N 1.051 121.002 119.800 0.251 0.000 2.439 57 Q HA -0.193 4.147 4.340 -0.000 0.000 0.325 57 Q C -0.110 176.063 176.000 0.288 0.000 1.372 57 Q CA 0.953 56.904 55.803 0.247 0.000 0.909 57 Q CB -1.660 27.213 28.738 0.225 0.000 1.167 57 Q HN 0.508 nan 8.270 nan 0.000 0.418 58 I N 1.238 121.987 120.570 0.298 0.000 2.533 58 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 58 I C 1.314 177.641 176.117 0.351 0.000 1.109 58 I CA 0.104 61.571 61.300 0.278 0.000 1.412 58 I CB 0.426 38.567 38.000 0.236 0.000 1.396 58 I HN 0.164 nan 8.210 nan 0.000 0.543 59 N N 4.234 123.175 118.700 0.402 0.000 2.514 59 N HA -0.001 4.739 4.740 -0.000 0.000 0.277 59 N C 0.992 176.701 175.510 0.331 0.000 1.126 59 N CA -0.091 53.175 53.050 0.360 0.000 0.978 59 N CB 1.239 39.932 38.487 0.343 0.000 1.106 59 N HN 0.695 nan 8.380 nan 0.000 0.461 60 S N 3.261 119.103 115.700 0.235 0.000 2.561 60 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 60 S C 1.682 176.240 174.600 -0.070 0.000 0.977 60 S CA 0.231 58.515 58.200 0.140 0.000 0.926 60 S CB 0.074 63.416 63.200 0.237 0.000 0.769 60 S HN 0.693 nan 8.310 nan 0.000 0.533 61 R N -0.063 120.298 120.500 -0.231 0.000 2.075 61 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 61 R C 1.392 177.235 176.300 -0.762 0.000 1.114 61 R CA 1.541 57.287 56.100 -0.589 0.000 0.972 61 R CB -0.130 29.632 30.300 -0.896 0.000 0.869 61 R HN 0.606 nan 8.270 nan 0.000 0.437 62 W N -1.963 119.090 121.300 -0.412 0.000 2.699 62 W HA 0.206 4.865 4.660 -0.000 0.000 0.265 62 W C 1.500 177.576 176.519 -0.738 0.000 1.210 62 W CA -0.596 56.267 57.345 -0.804 0.000 1.414 62 W CB -0.297 28.221 29.460 -1.570 0.000 1.043 62 W HN 0.038 nan 8.180 nan 0.000 0.599 63 W N 0.206 121.630 121.300 0.206 0.000 2.580 63 W HA 0.170 4.830 4.660 0.000 0.000 0.287 63 W C 0.986 177.541 176.519 0.060 0.000 1.175 63 W CA 0.389 57.808 57.345 0.123 0.000 1.409 63 W CB -0.681 28.844 29.460 0.109 0.000 1.101 63 W HN -0.309 nan 8.180 nan 0.000 0.558 64 c N -0.541 118.194 118.600 0.225 0.000 2.848 64 c HA 0.565 5.135 4.570 -0.000 0.000 0.317 64 c C -0.368 173.730 174.090 0.012 0.000 1.260 64 c CA -1.267 55.118 56.329 0.094 0.000 1.656 64 c CB 1.055 43.594 42.510 0.049 0.000 2.174 64 c HN 0.298 nan 8.230 nan 0.000 0.479 65 N N 1.153 119.835 118.700 -0.030 0.000 2.419 65 N HA 0.270 5.010 4.740 -0.000 0.000 0.277 65 N C -0.478 174.980 175.510 -0.086 0.000 1.006 65 N CA -0.036 52.984 53.050 -0.049 0.000 0.923 65 N CB 1.403 39.868 38.487 -0.038 0.000 1.140 65 N HN 0.938 nan 8.380 nan 0.000 0.488 66 D N 2.554 122.915 120.400 -0.065 0.000 2.431 66 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 66 D C 1.112 177.400 176.300 -0.021 0.000 1.130 66 D CA 0.120 54.078 54.000 -0.070 0.000 0.834 66 D CB -0.227 40.571 40.800 -0.003 0.000 0.985 66 D HN 0.809 nan 8.370 nan 0.000 0.504 67 G N 2.124 110.909 108.800 -0.025 0.000 2.196 67 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.268 67 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.268 67 G C 0.938 175.833 174.900 -0.009 0.000 0.975 67 G CA 0.730 45.819 45.100 -0.018 0.000 0.648 67 G HN 0.669 nan 8.290 nan 0.000 0.538 68 R N -1.381 119.119 120.500 0.001 0.000 2.527 68 R HA 0.380 4.720 4.340 -0.000 0.000 0.402 68 R C -0.258 176.037 176.300 -0.008 0.000 0.933 68 R CA 0.315 56.417 56.100 0.003 0.000 1.171 68 R CB 0.051 30.363 30.300 0.021 0.000 1.612 68 R HN 0.170 nan 8.270 nan 0.000 0.546 69 T N 3.620 118.161 114.554 -0.023 0.000 2.772 69 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 69 T C -2.613 172.035 174.700 -0.087 0.000 0.994 69 T CA -1.616 60.452 62.100 -0.053 0.000 0.951 69 T CB 1.824 70.657 68.868 -0.058 0.000 0.933 69 T HN 0.037 nan 8.240 nan 0.000 0.447 70 P HA 0.342 nan 4.420 nan 0.000 0.271 70 P C 0.893 178.099 177.300 -0.156 0.000 1.216 70 P CA 0.255 63.294 63.100 -0.102 0.000 0.771 70 P CB 0.465 32.115 31.700 -0.082 0.000 0.864 71 G N 1.345 110.055 108.800 -0.151 0.000 2.160 71 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 71 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 71 G C 0.324 175.064 174.900 -0.267 0.000 1.022 71 G CA 0.143 45.124 45.100 -0.199 0.000 0.741 71 G HN 0.786 nan 8.290 nan 0.000 0.508 72 S N -0.548 115.031 115.700 -0.201 0.000 2.516 72 S HA 0.437 4.907 4.470 -0.000 0.000 0.282 72 S C 1.723 176.233 174.600 -0.150 0.000 1.286 72 S CA 0.221 58.303 58.200 -0.196 0.000 1.066 72 S CB 0.477 63.601 63.200 -0.126 0.000 0.884 72 S HN 0.452 nan 8.310 nan 0.000 0.491 73 R N 3.440 123.845 120.500 -0.158 0.000 2.225 73 R HA 0.179 4.519 4.340 -0.000 0.000 0.194 73 R C 0.526 176.805 176.300 -0.035 0.000 0.957 73 R CA 0.246 56.302 56.100 -0.073 0.000 1.042 73 R CB -0.445 29.846 30.300 -0.015 0.000 1.004 73 R HN 0.937 nan 8.270 nan 0.000 0.509 74 N N 1.526 120.206 118.700 -0.032 0.000 2.705 74 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 74 N C 0.400 175.956 175.510 0.076 0.000 1.008 74 N CA -0.333 52.734 53.050 0.029 0.000 0.742 74 N CB -0.561 37.933 38.487 0.011 0.000 0.906 74 N HN 0.214 nan 8.380 nan 0.000 0.541 75 L N -1.107 120.186 121.223 0.115 0.000 2.362 75 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 75 L C 2.105 179.129 176.870 0.256 0.000 1.134 75 L CA 0.793 55.748 54.840 0.193 0.000 0.807 75 L CB -0.103 42.092 42.059 0.227 0.000 0.927 75 L HN 0.528 nan 8.230 nan 0.000 0.447 76 c N -0.586 118.178 118.600 0.275 0.000 2.618 76 c HA 0.109 4.679 4.570 -0.000 0.000 0.264 76 c C 1.342 175.494 174.090 0.103 0.000 1.334 76 c CA -0.438 56.003 56.329 0.185 0.000 1.731 76 c CB -1.298 41.319 42.510 0.180 0.000 1.852 76 c HN 0.625 nan 8.230 nan 0.000 0.566 77 N N 1.226 119.981 118.700 0.091 0.000 2.740 77 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 77 N C -0.931 174.598 175.510 0.031 0.000 1.062 77 N CA 1.244 54.324 53.050 0.050 0.000 0.704 77 N CB -0.819 37.694 38.487 0.042 0.000 0.968 77 N HN 0.597 nan 8.380 nan 0.000 0.547 78 I N -3.624 116.964 120.570 0.029 0.000 2.894 78 I HA 0.641 4.811 4.170 -0.000 0.000 0.302 78 I C -2.762 173.344 176.117 -0.019 0.000 1.188 78 I CA -2.803 58.499 61.300 0.003 0.000 1.014 78 I CB 1.137 39.137 38.000 -0.000 0.000 1.242 78 I HN -0.240 nan 8.210 nan 0.000 0.430 79 P HA 0.218 nan 4.420 nan 0.000 0.276 79 P C 0.479 177.698 177.300 -0.136 0.000 1.230 79 P CA -0.257 62.794 63.100 -0.080 0.000 0.776 79 P CB 0.692 32.350 31.700 -0.070 0.000 0.888 80 c N 1.322 119.771 118.600 -0.251 0.000 2.410 80 c HA -0.143 4.427 4.570 -0.000 0.000 0.281 80 c C 2.843 176.683 174.090 -0.417 0.000 1.318 80 c CA 1.721 57.765 56.329 -0.475 0.000 1.776 80 c CB -1.836 39.998 42.510 -1.127 0.000 1.942 80 c HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 2.094 117.627 115.700 -0.278 0.000 2.402 81 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 81 S C 1.918 176.478 174.600 -0.067 0.000 1.030 81 S CA 1.554 59.673 58.200 -0.136 0.000 1.003 81 S CB -0.505 62.651 63.200 -0.074 0.000 0.813 81 S HN 0.651 nan 8.310 nan 0.000 0.477 82 A N 1.511 124.290 122.820 -0.067 0.000 2.070 82 A HA 0.248 4.568 4.320 -0.000 0.000 0.220 82 A C 2.123 179.696 177.584 -0.018 0.000 1.159 82 A CA 1.089 53.106 52.037 -0.034 0.000 0.656 82 A CB -0.694 18.285 19.000 -0.035 0.000 0.800 82 A HN 0.617 nan 8.150 nan 0.000 0.453 83 L N -0.860 120.350 121.223 -0.022 0.000 2.599 83 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 83 L C 1.051 177.965 176.870 0.073 0.000 1.141 83 L CA 0.106 54.961 54.840 0.025 0.000 0.877 83 L CB -0.126 41.964 42.059 0.052 0.000 1.009 83 L HN 0.312 nan 8.230 nan 0.000 0.447 84 L N -1.242 120.021 121.223 0.066 0.000 2.769 84 L HA 0.178 4.518 4.340 -0.000 0.000 0.240 84 L C 1.117 178.031 176.870 0.074 0.000 1.163 84 L CA -0.134 54.765 54.840 0.098 0.000 0.962 84 L CB 0.425 42.557 42.059 0.121 0.000 1.258 84 L HN 0.083 nan 8.230 nan 0.000 0.513 85 S N -0.336 115.397 115.700 0.054 0.000 2.593 85 S HA 0.050 4.520 4.470 -0.000 0.000 0.269 85 S C 1.496 176.141 174.600 0.075 0.000 1.334 85 S CA 0.019 58.249 58.200 0.049 0.000 1.015 85 S CB 1.209 64.427 63.200 0.029 0.000 0.912 85 S HN 0.388 nan 8.310 nan 0.000 0.541 86 S N 1.630 117.373 115.700 0.071 0.000 2.481 86 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 86 S C 0.431 175.116 174.600 0.143 0.000 0.996 86 S CA 0.181 58.440 58.200 0.098 0.000 0.942 86 S CB -0.279 62.943 63.200 0.036 0.000 0.768 86 S HN 0.792 nan 8.310 nan 0.000 0.520 87 D N 1.927 122.384 120.400 0.095 0.000 2.280 87 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 87 D C 1.125 177.452 176.300 0.046 0.000 1.129 87 D CA -0.590 53.468 54.000 0.096 0.000 0.848 87 D CB 1.087 41.920 40.800 0.055 0.000 1.107 87 D HN 0.397 nan 8.370 nan 0.000 0.471 88 I N 1.114 121.697 120.570 0.022 0.000 3.444 88 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 88 I C 1.312 177.263 176.117 -0.277 0.000 1.302 88 I CA -0.031 61.198 61.300 -0.119 0.000 1.368 88 I CB -0.198 37.683 38.000 -0.199 0.000 1.048 88 I HN 0.130 nan 8.210 nan 0.000 0.487 89 T N 2.107 116.465 114.554 -0.328 0.000 2.624 89 T HA -0.286 4.063 4.350 -0.000 0.000 0.268 89 T C 2.159 176.685 174.700 -0.290 0.000 1.041 89 T CA 2.309 64.129 62.100 -0.466 0.000 1.159 89 T CB -0.479 68.252 68.868 -0.227 0.000 0.863 89 T HN 0.648 nan 8.240 nan 0.000 0.434 90 A N 1.162 123.886 122.820 -0.160 0.000 1.908 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 90 A C 2.654 180.173 177.584 -0.108 0.000 1.181 90 A CA 2.126 54.100 52.037 -0.105 0.000 0.627 90 A CB -0.955 18.011 19.000 -0.057 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 S N -0.625 115.008 115.700 -0.112 0.000 2.356 91 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 91 S C 1.914 176.423 174.600 -0.153 0.000 1.032 91 S CA 1.446 59.593 58.200 -0.088 0.000 1.005 91 S CB -0.435 62.722 63.200 -0.071 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 V N 2.878 122.634 119.914 -0.265 0.000 2.307 92 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 92 V C 2.113 178.016 176.094 -0.318 0.000 1.045 92 V CA 1.549 63.636 62.300 -0.355 0.000 1.024 92 V CB -0.786 30.757 31.823 -0.467 0.000 0.651 92 V HN 0.411 nan 8.190 nan 0.000 0.449 93 N N -0.513 118.032 118.700 -0.258 0.000 2.120 93 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 93 N C 1.861 177.283 175.510 -0.146 0.000 1.024 93 N CA 1.793 54.724 53.050 -0.198 0.000 0.852 93 N CB -0.913 37.493 38.487 -0.136 0.000 1.003 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 1.163 119.700 118.600 -0.105 0.000 2.440 94 c HA 0.293 4.863 4.570 -0.000 0.000 0.278 94 c C 1.645 175.670 174.090 -0.107 0.000 1.295 94 c CA 0.176 56.466 56.329 -0.066 0.000 1.738 94 c CB -1.341 41.163 42.510 -0.011 0.000 1.987 94 c HN 0.422 nan 8.230 nan 0.000 0.492 98 I N 1.763 122.113 120.570 -0.366 0.000 2.127 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 98 I C 2.387 178.361 176.117 -0.238 0.000 1.075 98 I CA 1.552 62.423 61.300 -0.714 0.000 1.334 98 I CB -0.216 37.158 38.000 -1.043 0.000 1.040 98 I HN -0.005 nan 8.210 nan 0.000 0.405 99 V N 0.472 120.396 119.914 0.017 0.000 2.626 99 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 99 V C 2.627 178.812 176.094 0.151 0.000 1.067 99 V CA 2.187 64.570 62.300 0.139 0.000 1.081 99 V CB -0.193 31.843 31.823 0.356 0.000 0.686 99 V HN 0.640 nan 8.190 nan 0.000 0.468 100 S N -0.846 114.959 115.700 0.175 0.000 2.428 100 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 100 S C 1.293 175.947 174.600 0.091 0.000 1.014 100 S CA 1.222 59.509 58.200 0.144 0.000 0.957 100 S CB -0.352 62.959 63.200 0.185 0.000 0.784 100 S HN 0.615 nan 8.310 nan 0.000 0.499 101 D N 1.335 121.785 120.400 0.083 0.000 2.325 101 D HA 0.485 5.125 4.640 -0.000 0.000 0.234 101 D C 1.002 177.343 176.300 0.068 0.000 1.122 101 D CA 0.722 54.778 54.000 0.094 0.000 0.850 101 D CB 0.473 41.377 40.800 0.175 0.000 0.921 101 D HN 0.594 nan 8.370 nan 0.000 0.513 102 G N 0.549 109.375 108.800 0.044 0.000 2.294 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.061 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.061 102 G C 0.241 175.153 174.900 0.021 0.000 0.835 102 G CA -0.565 44.548 45.100 0.023 0.000 1.182 102 G HN 0.176 nan 8.290 nan 0.000 0.449 103 N N 1.580 120.280 118.700 0.000 0.000 2.626 103 N HA 0.228 4.968 4.740 -0.000 0.000 0.193 103 N C 1.489 177.007 175.510 0.013 0.000 1.213 103 N CA 1.407 54.462 53.050 0.008 0.000 0.914 103 N CB -0.212 38.267 38.487 -0.013 0.000 0.994 103 N HN 1.329 nan 8.380 nan 0.000 0.447 104 G N 1.297 110.105 108.800 0.013 0.000 2.591 104 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.298 104 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.298 104 G C 0.525 175.289 174.900 -0.226 0.000 1.195 104 G CA 0.392 45.490 45.100 -0.003 0.000 0.989 104 G HN 0.313 nan 8.290 nan 0.000 0.551 105 M N 1.720 120.957 119.600 -0.605 0.000 2.561 105 M HA 0.103 4.583 4.480 -0.000 0.000 0.238 105 M C 1.876 177.984 176.300 -0.320 0.000 1.131 105 M CA 0.221 55.023 55.300 -0.831 0.000 1.046 105 M CB -0.216 31.032 32.600 -2.254 0.000 1.532 105 M HN 0.431 nan 8.290 nan 0.000 0.497 106 N N 1.229 119.888 118.700 -0.068 0.000 2.453 106 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 106 N C 1.642 177.180 175.510 0.047 0.000 1.041 106 N CA 0.967 54.113 53.050 0.159 0.000 0.900 106 N CB 0.022 38.589 38.487 0.133 0.000 0.961 106 N HN 0.355 nan 8.380 nan 0.000 0.443 107 A N 0.213 122.938 122.820 -0.159 0.000 2.070 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 107 A C 0.618 177.937 177.584 -0.442 0.000 1.159 107 A CA 0.577 52.380 52.037 -0.390 0.000 0.656 107 A CB -0.228 18.285 19.000 -0.811 0.000 0.800 107 A HN 0.276 nan 8.150 nan 0.000 0.453 108 W N 0.318 121.620 121.300 0.003 0.000 2.308 108 W HA 0.392 5.052 4.660 0.000 0.000 0.311 108 W C 0.679 177.287 176.519 0.150 0.000 1.088 108 W CA -0.882 56.501 57.345 0.064 0.000 1.309 108 W CB 0.892 30.365 29.460 0.021 0.000 1.229 108 W HN 0.002 nan 8.180 nan 0.000 0.427 109 V N 3.639 123.704 119.914 0.252 0.000 2.287 109 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 109 V C 2.331 178.527 176.094 0.171 0.000 1.053 109 V CA 2.667 65.075 62.300 0.179 0.000 1.027 109 V CB -1.223 30.671 31.823 0.119 0.000 0.646 109 V HN 0.686 nan 8.190 nan 0.000 0.447 110 A N -0.983 121.960 122.820 0.204 0.000 1.972 110 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 110 A C 1.932 179.608 177.584 0.153 0.000 1.169 110 A CA 1.845 53.970 52.037 0.147 0.000 0.635 110 A CB -0.830 18.287 19.000 0.195 0.000 0.810 110 A HN 0.761 nan 8.150 nan 0.000 0.446 111 W N 1.658 123.010 121.300 0.086 0.000 2.378 111 W HA -0.233 4.427 4.660 -0.000 0.000 0.313 111 W C 2.567 179.098 176.519 0.019 0.000 1.197 111 W CA 2.293 59.653 57.345 0.025 0.000 1.304 111 W CB -0.201 29.245 29.460 -0.022 0.000 1.148 111 W HN 0.406 nan 8.180 nan 0.000 0.494 112 R N 0.262 120.834 120.500 0.120 0.000 2.096 112 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 112 R C 1.576 177.724 176.300 -0.253 0.000 1.127 112 R CA 2.136 58.142 56.100 -0.156 0.000 0.968 112 R CB -1.425 28.974 30.300 0.166 0.000 0.861 112 R HN 0.345 nan 8.270 nan 0.000 0.440 113 N N -0.243 118.368 118.700 -0.147 0.000 2.333 113 N HA 0.033 4.773 4.740 -0.000 0.000 0.178 113 N C 1.368 176.747 175.510 -0.219 0.000 1.018 113 N CA 0.590 53.546 53.050 -0.157 0.000 0.882 113 N CB 0.251 38.675 38.487 -0.106 0.000 0.984 113 N HN 0.257 nan 8.380 nan 0.000 0.434 114 R N -0.935 119.407 120.500 -0.263 0.000 2.446 114 R HA 0.312 4.652 4.340 -0.000 0.000 0.254 114 R C -0.161 176.035 176.300 -0.173 0.000 0.918 114 R CA -0.059 55.848 56.100 -0.321 0.000 1.069 114 R CB 0.631 30.524 30.300 -0.679 0.000 1.194 114 R HN 0.120 nan 8.270 nan 0.000 0.534 118 T N -1.717 112.833 114.554 -0.008 0.000 2.938 118 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 118 T C -0.855 173.898 174.700 0.088 0.000 1.028 118 T CA -0.349 61.781 62.100 0.049 0.000 1.005 118 T CB 2.379 71.305 68.868 0.097 0.000 1.157 118 T HN -0.111 nan 8.240 nan 0.000 0.550 119 D N 1.304 121.758 120.400 0.090 0.000 2.416 119 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 119 D C 1.550 177.954 176.300 0.174 0.000 1.250 119 D CA -0.509 53.551 54.000 0.099 0.000 0.967 119 D CB 0.046 40.880 40.800 0.056 0.000 1.059 119 D HN 0.516 nan 8.370 nan 0.000 0.512 120 V N 1.837 121.890 119.914 0.231 0.000 2.970 120 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 120 V C 2.024 178.327 176.094 0.348 0.000 1.100 120 V CA 1.356 63.885 62.300 0.380 0.000 1.122 120 V CB -0.918 31.091 31.823 0.311 0.000 0.721 120 V HN 0.527 nan 8.190 nan 0.000 0.483 121 Q N 0.976 120.902 119.800 0.210 0.000 2.364 121 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 121 Q C 2.128 178.214 176.000 0.143 0.000 0.977 121 Q CA 1.520 57.425 55.803 0.169 0.000 0.885 121 Q CB -0.379 28.427 28.738 0.113 0.000 0.941 121 Q HN 0.762 nan 8.270 nan 0.000 0.464 122 A N -0.409 122.470 122.820 0.098 0.000 2.070 122 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 122 A C 1.216 178.760 177.584 -0.067 0.000 1.159 122 A CA 0.867 52.886 52.037 -0.030 0.000 0.656 122 A CB -0.856 18.067 19.000 -0.129 0.000 0.800 122 A HN 0.664 nan 8.150 nan 0.000 0.453 123 W N 0.135 121.471 121.300 0.061 0.000 2.519 123 W HA 0.052 4.712 4.660 0.000 0.000 0.266 123 W C 1.687 178.241 176.519 0.058 0.000 1.253 123 W CA 1.008 58.392 57.345 0.066 0.000 1.274 123 W CB -0.125 29.382 29.460 0.078 0.000 1.114 123 W HN 0.503 nan 8.180 nan 0.000 0.596 124 I N -2.460 118.248 120.570 0.231 0.000 3.976 124 I HA 0.302 4.472 4.170 -0.000 0.000 0.337 124 I C 0.989 177.159 176.117 0.087 0.000 1.359 124 I CA -0.492 60.898 61.300 0.151 0.000 1.098 124 I CB -0.317 37.765 38.000 0.136 0.000 1.027 124 I HN -0.322 nan 8.210 nan 0.000 0.394 125 R N 2.514 123.051 120.500 0.062 0.000 2.484 125 R HA 0.191 4.531 4.340 -0.000 0.000 0.293 125 R C 1.180 177.492 176.300 0.020 0.000 1.023 125 R CA 1.378 57.495 56.100 0.027 0.000 1.037 125 R CB 0.317 30.614 30.300 -0.006 0.000 0.951 125 R HN 0.652 nan 8.270 nan 0.000 0.418 126 G N 2.453 111.264 108.800 0.018 0.000 2.162 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 126 G C 0.810 175.721 174.900 0.019 0.000 0.976 126 G CA 0.227 45.335 45.100 0.014 0.000 0.655 126 G HN 0.696 nan 8.290 nan 0.000 0.533 127 c N -0.752 117.864 118.600 0.027 0.000 2.485 127 c HA 0.241 4.811 4.570 -0.000 0.000 0.278 127 c C 2.716 176.817 174.090 0.019 0.000 1.356 127 c CA 1.428 57.773 56.329 0.026 0.000 1.747 127 c CB -0.526 42.004 42.510 0.034 0.000 2.001 127 c HN 0.598 nan 8.230 nan 0.000 0.501 128 R N -0.520 119.991 120.500 0.018 0.000 2.112 128 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 128 R C 0.486 176.791 176.300 0.009 0.000 1.080 128 R CA 0.500 56.608 56.100 0.013 0.000 0.996 128 R CB -0.119 30.189 30.300 0.013 0.000 0.902 128 R HN 0.283 nan 8.270 nan 0.000 0.449 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.845 54.840 0.008 0.000 0.813 129 L CB 0.000 42.064 42.059 0.009 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502