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 1jd2_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSFSLT TFSPSGKLGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKIY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGSLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGTIELA IIGKGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.309 176.300 0.015 0.000 1.140 4 M CA 0.000 55.307 55.300 0.012 0.000 0.988 4 M CB 0.000 32.603 32.600 0.005 0.000 1.302 5 T N 1.864 116.422 114.554 0.007 0.000 0.541 5 T HA -0.110 4.240 4.350 0.000 0.000 0.774 5 T C -0.903 173.805 174.700 0.015 0.000 0.992 5 T CA 0.429 62.532 62.100 0.005 0.000 4.077 5 T CB -0.725 68.148 68.868 0.008 0.000 2.303 5 T HN 0.800 nan 8.240 nan 0.000 0.398 6 D N 1.678 122.079 120.400 0.001 0.000 2.356 6 D HA 0.061 4.701 4.640 0.000 0.000 0.272 6 D C 1.252 177.575 176.300 0.039 0.000 1.337 6 D CA 0.084 54.087 54.000 0.006 0.000 0.970 6 D CB 0.335 41.120 40.800 -0.026 0.000 1.092 6 D HN 0.433 nan 8.370 nan 0.000 0.516 7 R N 2.994 123.559 120.500 0.109 0.000 2.334 7 R HA 0.014 4.354 4.340 0.000 0.000 0.216 7 R C 0.308 176.601 176.300 -0.012 0.000 0.905 7 R CA -0.120 56.020 56.100 0.067 0.000 1.064 7 R CB 0.354 30.699 30.300 0.075 0.000 1.046 7 R HN 0.500 nan 8.270 nan 0.000 0.508 8 Y N 1.670 121.810 120.300 -0.268 0.000 2.724 8 Y HA -0.017 4.533 4.550 0.000 0.000 0.354 8 Y C 1.115 176.658 175.900 -0.595 0.000 1.270 8 Y CA -0.440 57.300 58.100 -0.599 0.000 1.902 8 Y CB 0.192 38.387 38.460 -0.441 0.000 1.981 8 Y HN 0.070 nan 8.280 nan 0.000 0.428 9 S N -0.159 115.303 115.700 -0.397 0.000 2.634 9 S HA 0.106 4.576 4.470 0.000 0.000 0.221 9 S C -0.093 174.431 174.600 -0.127 0.000 0.952 9 S CA -0.469 57.617 58.200 -0.190 0.000 0.930 9 S CB -0.787 62.377 63.200 -0.059 0.000 0.780 9 S HN 0.381 nan 8.310 nan 0.000 0.498 10 F N 0.325 120.284 119.950 0.015 0.000 2.509 10 F HA 0.847 5.374 4.527 0.000 0.000 0.334 10 F C 0.138 175.948 175.800 0.015 0.000 1.060 10 F CA -1.843 56.157 58.000 0.001 0.000 0.997 10 F CB 0.049 39.032 39.000 -0.029 0.000 1.271 10 F HN -0.210 nan 8.300 nan 0.000 0.488 11 S N 0.827 116.714 115.700 0.312 0.000 2.585 11 S HA 0.349 4.819 4.470 0.000 0.000 0.273 11 S C 0.640 175.394 174.600 0.257 0.000 1.339 11 S CA -0.570 57.744 58.200 0.190 0.000 1.028 11 S CB 0.643 63.896 63.200 0.088 0.000 0.906 11 S HN 0.655 nan 8.310 nan 0.000 0.528 12 L N 1.254 122.568 121.223 0.152 0.000 2.808 12 L HA 0.218 4.558 4.340 0.000 0.000 0.246 12 L C 0.149 177.048 176.870 0.049 0.000 1.153 12 L CA 0.185 55.111 54.840 0.143 0.000 0.956 12 L CB 0.397 42.542 42.059 0.143 0.000 1.270 12 L HN 0.544 nan 8.230 nan 0.000 0.528 13 T N 0.641 115.192 114.554 -0.005 0.000 3.064 13 T HA 0.282 4.632 4.350 0.000 0.000 0.367 13 T C 0.308 174.901 174.700 -0.179 0.000 1.202 13 T CA -0.315 61.729 62.100 -0.094 0.000 1.133 13 T CB 1.154 69.958 68.868 -0.106 0.000 1.074 13 T HN 0.181 nan 8.240 nan 0.000 0.519 14 T N -0.337 114.124 114.554 -0.155 0.000 2.910 14 T HA 0.782 5.132 4.350 0.000 0.000 0.279 14 T C -0.309 174.255 174.700 -0.226 0.000 0.989 14 T CA -0.777 61.225 62.100 -0.164 0.000 0.968 14 T CB 0.717 69.564 68.868 -0.035 0.000 1.135 14 T HN 0.165 nan 8.240 nan 0.000 0.562 15 F N 1.794 121.736 119.950 -0.012 0.000 2.410 15 F HA 0.475 5.002 4.527 0.000 0.000 0.349 15 F C 1.309 177.097 175.800 -0.020 0.000 1.117 15 F CA -0.670 57.319 58.000 -0.018 0.000 1.104 15 F CB 1.325 40.318 39.000 -0.011 0.000 1.122 15 F HN 0.792 nan 8.300 nan 0.000 0.483 16 S N 2.842 118.635 115.700 0.156 0.000 2.603 16 S HA 0.287 4.757 4.470 0.000 0.000 0.268 16 S C -1.986 172.667 174.600 0.087 0.000 1.317 16 S CA -1.136 57.115 58.200 0.085 0.000 1.012 16 S CB 1.209 64.435 63.200 0.043 0.000 0.926 16 S HN 0.401 nan 8.310 nan 0.000 0.539 17 P HA -0.103 nan 4.420 nan 0.000 0.220 17 P C 1.211 178.526 177.300 0.024 0.000 1.144 17 P CA 1.315 64.434 63.100 0.033 0.000 0.800 17 P CB -0.181 31.534 31.700 0.024 0.000 0.772 18 S N -2.335 113.385 115.700 0.034 0.000 2.607 18 S HA 0.226 4.696 4.470 0.000 0.000 0.224 18 S C 1.617 176.235 174.600 0.030 0.000 0.969 18 S CA 0.409 58.626 58.200 0.028 0.000 0.927 18 S CB -1.069 62.151 63.200 0.033 0.000 0.772 18 S HN 0.293 nan 8.310 nan 0.000 0.533 19 G N 0.912 109.739 108.800 0.045 0.000 2.137 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 19 G C -0.144 174.839 174.900 0.139 0.000 1.002 19 G CA -0.071 45.059 45.100 0.051 0.000 0.702 19 G HN 0.391 nan 8.290 nan 0.000 0.515 20 K N -0.058 120.418 120.400 0.128 0.000 2.159 20 K HA 0.574 4.894 4.320 0.000 0.000 0.266 20 K C 0.461 177.105 176.600 0.074 0.000 0.975 20 K CA -0.814 55.528 56.287 0.092 0.000 0.865 20 K CB 1.383 33.902 32.500 0.031 0.000 1.087 20 K HN 0.203 nan 8.250 nan 0.000 0.446 21 L N 3.182 124.414 121.223 0.016 0.000 2.282 21 L HA 0.146 4.486 4.340 0.000 0.000 0.287 21 L C 1.709 178.455 176.870 -0.207 0.000 1.075 21 L CA -0.204 54.565 54.840 -0.119 0.000 0.839 21 L CB 0.810 42.787 42.059 -0.137 0.000 1.219 21 L HN 0.880 nan 8.230 nan 0.000 0.434 22 G N 2.054 110.682 108.800 -0.287 0.000 2.721 22 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 22 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 22 G C 1.187 175.650 174.900 -0.728 0.000 1.265 22 G CA 0.497 45.233 45.100 -0.607 0.000 0.796 22 G HN 0.630 nan 8.290 nan 0.000 0.620 23 Q N 0.128 119.719 119.800 -0.350 0.000 2.297 23 Q HA -0.039 4.301 4.340 0.000 0.000 0.208 23 Q C 2.688 178.660 176.000 -0.047 0.000 0.981 23 Q CA 0.803 56.532 55.803 -0.122 0.000 0.876 23 Q CB -0.193 28.531 28.738 -0.024 0.000 0.921 23 Q HN 0.662 nan 8.270 nan 0.000 0.446 24 I N 0.592 121.111 120.570 -0.085 0.000 2.235 24 I HA -0.220 3.950 4.170 0.000 0.000 0.241 24 I C 1.731 177.868 176.117 0.034 0.000 1.085 24 I CA 0.921 62.220 61.300 -0.002 0.000 1.378 24 I CB -0.319 37.678 38.000 -0.006 0.000 1.076 24 I HN 0.069 nan 8.210 nan 0.000 0.415 25 D N 0.604 120.992 120.400 -0.019 0.000 2.104 25 D HA -0.214 4.426 4.640 0.000 0.000 0.194 25 D C 2.157 178.580 176.300 0.206 0.000 0.994 25 D CA 1.616 55.655 54.000 0.066 0.000 0.830 25 D CB -0.352 40.465 40.800 0.029 0.000 0.959 25 D HN 0.285 nan 8.370 nan 0.000 0.452 26 Y N 1.277 121.604 120.300 0.045 0.000 2.165 26 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 26 Y C 2.607 178.536 175.900 0.049 0.000 1.155 26 Y CA 0.253 58.378 58.100 0.041 0.000 1.164 26 Y CB -1.291 37.190 38.460 0.035 0.000 0.978 26 Y HN -0.077 nan 8.280 nan 0.000 0.513 27 A N 0.130 123.081 122.820 0.217 0.000 1.902 27 A HA -0.157 4.163 4.320 0.000 0.000 0.217 27 A C 2.416 180.087 177.584 0.144 0.000 1.181 27 A CA 1.504 53.636 52.037 0.159 0.000 0.623 27 A CB -1.196 17.890 19.000 0.142 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.443 28 L N -0.598 120.709 121.223 0.141 0.000 2.079 28 L HA -0.205 4.135 4.340 0.000 0.000 0.210 28 L C 2.813 179.749 176.870 0.110 0.000 1.081 28 L CA 1.828 56.744 54.840 0.127 0.000 0.752 28 L CB -0.738 41.395 42.059 0.123 0.000 0.896 28 L HN 0.373 nan 8.230 nan 0.000 0.433 29 T N -0.417 114.208 114.554 0.118 0.000 2.674 29 T HA -0.224 4.126 4.350 0.000 0.000 0.265 29 T C 2.006 176.746 174.700 0.067 0.000 1.039 29 T CA 1.410 63.562 62.100 0.087 0.000 1.150 29 T CB -0.340 68.578 68.868 0.084 0.000 0.864 29 T HN 0.476 nan 8.240 nan 0.000 0.427 30 A N 1.022 123.887 122.820 0.076 0.000 1.948 30 A HA -0.115 4.205 4.320 0.000 0.000 0.220 30 A C 2.565 180.186 177.584 0.061 0.000 1.177 30 A CA 1.722 53.797 52.037 0.063 0.000 0.636 30 A CB -1.088 17.958 19.000 0.077 0.000 0.815 30 A HN 0.390 nan 8.150 nan 0.000 0.449 31 V N 0.271 120.231 119.914 0.077 0.000 2.261 31 V HA -0.265 3.855 4.120 0.000 0.000 0.246 31 V C 2.475 178.588 176.094 0.032 0.000 1.047 31 V CA 2.106 64.445 62.300 0.066 0.000 1.015 31 V CB -0.726 31.151 31.823 0.090 0.000 0.642 31 V HN 0.453 nan 8.190 nan 0.000 0.446 32 K N 0.192 120.614 120.400 0.037 0.000 2.059 32 K HA -0.238 4.082 4.320 0.000 0.000 0.212 32 K C 2.155 178.756 176.600 0.002 0.000 1.050 32 K CA 1.661 57.959 56.287 0.018 0.000 0.927 32 K CB -0.436 32.080 32.500 0.026 0.000 0.714 32 K HN 0.531 nan 8.250 nan 0.000 0.447 33 Q N -0.203 119.602 119.800 0.008 0.000 2.437 33 Q HA -0.011 4.329 4.340 0.000 0.000 0.210 33 Q C 1.152 177.144 176.000 -0.014 0.000 0.972 33 Q CA 0.539 56.341 55.803 -0.002 0.000 0.903 33 Q CB -0.346 28.395 28.738 0.005 0.000 0.967 33 Q HN 0.220 nan 8.270 nan 0.000 0.486 34 G N 0.557 109.344 108.800 -0.021 0.000 2.507 34 G HA2 0.360 4.320 3.960 0.000 0.000 0.271 34 G HA3 0.360 4.320 3.960 0.000 0.000 0.271 34 G C 0.036 174.884 174.900 -0.086 0.000 1.189 34 G CA -0.593 44.475 45.100 -0.054 0.000 0.859 34 G HN 0.000 nan 8.290 nan 0.000 0.542 35 V N 0.461 120.304 119.914 -0.119 0.000 3.061 35 V HA 0.046 4.166 4.120 0.000 0.000 0.306 35 V C 1.239 177.248 176.094 -0.141 0.000 1.118 35 V CA 0.052 62.281 62.300 -0.118 0.000 1.231 35 V CB 0.542 32.287 31.823 -0.130 0.000 0.956 35 V HN 0.815 nan 8.190 nan 0.000 0.499 36 T N 3.190 117.684 114.554 -0.100 0.000 2.860 36 T HA 0.499 4.849 4.350 0.000 0.000 0.299 36 T C 0.084 174.719 174.700 -0.109 0.000 1.045 36 T CA -0.069 61.976 62.100 -0.092 0.000 1.071 36 T CB 0.944 69.777 68.868 -0.058 0.000 0.985 36 T HN 1.108 nan 8.240 nan 0.000 0.537 37 S N 0.639 116.280 115.700 -0.098 0.000 2.543 37 S HA 0.719 5.189 4.470 0.000 0.000 0.274 37 S C -1.286 173.274 174.600 -0.066 0.000 1.149 37 S CA -1.155 56.995 58.200 -0.084 0.000 0.866 37 S CB 1.012 64.141 63.200 -0.119 0.000 1.111 37 S HN 0.894 nan 8.310 nan 0.000 0.457 38 L N -1.369 119.826 121.223 -0.047 0.000 2.669 38 L HA 1.119 5.459 4.340 0.000 0.000 0.255 38 L C -0.228 176.621 176.870 -0.036 0.000 1.123 38 L CA -0.507 54.295 54.840 -0.064 0.000 0.941 38 L CB 0.952 42.966 42.059 -0.075 0.000 1.552 38 L HN 1.282 nan 8.230 nan 0.000 0.394 39 G N -0.213 108.555 108.800 -0.053 0.000 2.703 39 G HA2 0.734 4.694 3.960 0.000 0.000 0.294 39 G HA3 0.734 4.694 3.960 0.000 0.000 0.294 39 G C -1.893 172.997 174.900 -0.016 0.000 1.451 39 G CA -0.620 44.473 45.100 -0.012 0.000 0.869 39 G HN 0.714 nan 8.290 nan 0.000 0.516 40 I N 0.197 120.784 120.570 0.029 0.000 2.656 40 I HA 0.464 4.634 4.170 0.000 0.000 0.292 40 I C -0.396 175.791 176.117 0.117 0.000 1.144 40 I CA -0.905 60.438 61.300 0.072 0.000 1.038 40 I CB 2.832 40.887 38.000 0.091 0.000 1.244 40 I HN 0.426 nan 8.210 nan 0.000 0.420 41 K N 4.106 124.615 120.400 0.181 0.000 2.159 41 K HA 0.858 5.178 4.320 0.000 0.000 0.266 41 K C -0.844 175.907 176.600 0.252 0.000 0.975 41 K CA -0.253 56.150 56.287 0.193 0.000 0.865 41 K CB 1.784 34.390 32.500 0.178 0.000 1.087 41 K HN 0.802 nan 8.250 nan 0.000 0.446 42 A N 1.560 124.469 122.820 0.149 0.000 2.392 42 A HA 0.365 4.685 4.320 0.000 0.000 0.283 42 A C 0.948 178.576 177.584 0.073 0.000 1.197 42 A CA -0.148 51.942 52.037 0.089 0.000 0.895 42 A CB 0.648 19.671 19.000 0.038 0.000 1.400 42 A HN 0.873 nan 8.150 nan 0.000 0.461 43 T N -1.140 113.430 114.554 0.026 0.000 2.770 43 T HA -0.112 4.238 4.350 0.000 0.000 0.263 43 T C 0.727 175.443 174.700 0.027 0.000 1.039 43 T CA 1.468 63.584 62.100 0.027 0.000 1.142 43 T CB -0.456 68.410 68.868 -0.004 0.000 0.868 43 T HN 0.763 nan 8.240 nan 0.000 0.435 44 N N 1.943 120.647 118.700 0.006 0.000 2.538 44 N HA 0.468 5.208 4.740 0.000 0.000 0.291 44 N C 0.274 175.775 175.510 -0.016 0.000 1.323 44 N CA -0.057 52.987 53.050 -0.009 0.000 0.934 44 N CB 0.513 38.987 38.487 -0.022 0.000 1.255 44 N HN 0.777 nan 8.380 nan 0.000 0.509 45 G N -1.198 107.607 108.800 0.007 0.000 2.336 45 G HA2 0.354 4.314 3.960 0.000 0.000 0.300 45 G HA3 0.354 4.314 3.960 0.000 0.000 0.300 45 G C -2.232 172.694 174.900 0.043 0.000 1.375 45 G CA -0.532 44.573 45.100 0.008 0.000 0.885 45 G HN 0.105 nan 8.290 nan 0.000 0.599 46 V N -0.983 118.959 119.914 0.047 0.000 3.159 46 V HA 0.911 5.031 4.120 0.000 0.000 0.308 46 V C -0.705 175.417 176.094 0.046 0.000 1.190 46 V CA -0.465 61.875 62.300 0.067 0.000 1.037 46 V CB 2.036 33.916 31.823 0.094 0.000 1.060 46 V HN 1.829 nan 8.190 nan 0.000 0.437 47 V N 3.751 123.694 119.914 0.049 0.000 3.012 47 V HA 0.792 4.912 4.120 0.000 0.000 0.307 47 V C -1.584 174.532 176.094 0.037 0.000 1.166 47 V CA -0.468 61.849 62.300 0.028 0.000 0.974 47 V CB 2.035 33.866 31.823 0.014 0.000 1.040 47 V HN 0.886 nan 8.190 nan 0.000 0.428 48 I N 3.548 124.137 120.570 0.032 0.000 2.730 48 I HA 1.075 5.245 4.170 0.000 0.000 0.298 48 I C -0.443 175.690 176.117 0.027 0.000 1.089 48 I CA -0.667 60.659 61.300 0.045 0.000 1.041 48 I CB 1.951 40.005 38.000 0.089 0.000 1.235 48 I HN 1.030 nan 8.210 nan 0.000 0.423 49 A N 2.768 125.602 122.820 0.022 0.000 2.610 49 A HA 0.924 5.244 4.320 0.000 0.000 0.291 49 A C -0.706 176.881 177.584 0.005 0.000 1.086 49 A CA -0.294 51.751 52.037 0.014 0.000 0.677 49 A CB 1.915 20.921 19.000 0.011 0.000 1.278 49 A HN 0.971 nan 8.150 nan 0.000 0.414 50 T N -0.926 113.630 114.554 0.003 0.000 2.661 50 T HA 0.521 4.871 4.350 0.000 0.000 0.305 50 T C -1.752 172.949 174.700 0.003 0.000 1.441 50 T CA -0.091 61.998 62.100 -0.017 0.000 0.999 50 T CB 1.364 70.197 68.868 -0.059 0.000 1.650 50 T HN 0.969 nan 8.240 nan 0.000 0.489 51 E N 0.843 121.037 120.200 -0.010 0.000 2.202 51 E HA 0.444 4.794 4.350 0.000 0.000 0.272 51 E C -0.931 175.669 176.600 -0.001 0.000 0.951 51 E CA -0.702 55.708 56.400 0.018 0.000 0.813 51 E CB 1.086 30.804 29.700 0.031 0.000 1.151 51 E HN 0.402 nan 8.360 nan 0.000 0.398 52 K N 3.659 124.067 120.400 0.013 0.000 2.184 52 K HA 0.098 4.418 4.320 0.000 0.000 0.259 52 K C -0.454 176.155 176.600 0.016 0.000 1.119 52 K CA -0.443 55.852 56.287 0.015 0.000 0.991 52 K CB 0.472 32.982 32.500 0.017 0.000 1.522 52 K HN 0.140 nan 8.250 nan 0.000 0.405 53 K N 1.952 122.357 120.400 0.008 0.000 2.146 53 K HA -0.005 4.315 4.320 0.000 0.000 0.220 53 K C -0.136 176.474 176.600 0.017 0.000 1.227 53 K CA 0.112 56.404 56.287 0.008 0.000 1.185 53 K CB -0.639 31.858 32.500 -0.005 0.000 1.333 53 K HN 0.186 nan 8.250 nan 0.000 0.242 54 S N 1.674 117.385 115.700 0.019 0.000 2.670 54 S HA -0.036 4.434 4.470 0.000 0.000 0.308 54 S C 0.602 175.212 174.600 0.018 0.000 1.232 54 S CA -0.060 58.152 58.200 0.020 0.000 1.126 54 S CB 0.001 63.212 63.200 0.018 0.000 0.897 54 S HN 0.595 nan 8.310 nan 0.000 0.508 55 S N 3.474 119.186 115.700 0.020 0.000 2.595 55 S HA 0.110 4.580 4.470 0.000 0.000 0.235 55 S C 0.496 175.105 174.600 0.015 0.000 0.974 55 S CA 0.277 58.487 58.200 0.017 0.000 0.942 55 S CB -0.252 62.960 63.200 0.020 0.000 0.766 55 S HN 0.708 nan 8.310 nan 0.000 0.536 56 S N 0.308 116.017 115.700 0.015 0.000 2.586 56 S HA 0.320 4.790 4.470 0.000 0.000 0.277 56 S C -2.838 171.769 174.600 0.013 0.000 1.131 56 S CA -0.896 57.311 58.200 0.013 0.000 0.848 56 S CB 1.346 64.554 63.200 0.012 0.000 1.091 56 S HN -0.059 nan 8.310 nan 0.000 0.453 57 P HA 0.251 nan 4.420 nan 0.000 0.253 57 P C 0.866 178.172 177.300 0.010 0.000 1.260 57 P CA 0.084 63.191 63.100 0.011 0.000 0.800 57 P CB 0.085 31.791 31.700 0.010 0.000 1.162 58 L N -1.122 120.108 121.223 0.010 0.000 2.554 58 L HA 0.269 4.609 4.340 0.000 0.000 0.225 58 L C 1.300 178.177 176.870 0.011 0.000 1.104 58 L CA -0.111 54.735 54.840 0.010 0.000 0.866 58 L CB -0.013 42.052 42.059 0.009 0.000 1.047 58 L HN -0.072 nan 8.230 nan 0.000 0.468 59 A N 0.568 123.396 122.820 0.013 0.000 2.272 59 A HA 0.535 4.855 4.320 0.000 0.000 0.275 59 A C 0.034 177.627 177.584 0.015 0.000 1.096 59 A CA -0.317 51.729 52.037 0.016 0.000 0.822 59 A CB 0.413 19.425 19.000 0.019 0.000 1.088 59 A HN 0.186 nan 8.150 nan 0.000 0.495 60 M N 2.200 121.810 119.600 0.017 0.000 2.066 60 M HA 0.192 4.672 4.480 0.000 0.000 0.340 60 M C 1.118 177.430 176.300 0.020 0.000 1.053 60 M CA -0.290 55.019 55.300 0.016 0.000 0.983 60 M CB 1.238 33.847 32.600 0.015 0.000 1.520 60 M HN 0.876 nan 8.290 nan 0.000 0.428 61 S N 2.422 118.133 115.700 0.018 0.000 2.368 61 S HA -0.241 4.229 4.470 0.000 0.000 0.226 61 S C 1.304 175.920 174.600 0.027 0.000 1.044 61 S CA 2.054 60.267 58.200 0.021 0.000 1.062 61 S CB -0.532 62.676 63.200 0.014 0.000 0.931 61 S HN 0.779 nan 8.310 nan 0.000 0.440 62 E N 1.877 122.091 120.200 0.022 0.000 2.097 62 E HA -0.132 4.218 4.350 0.000 0.000 0.196 62 E C 2.276 178.897 176.600 0.036 0.000 1.000 62 E CA 1.590 58.006 56.400 0.027 0.000 0.804 62 E CB -1.244 28.468 29.700 0.020 0.000 0.740 62 E HN 0.885 nan 8.360 nan 0.000 0.454 63 T N -1.106 113.467 114.554 0.032 0.000 3.139 63 T HA -0.068 4.282 4.350 0.000 0.000 0.267 63 T C 0.666 175.394 174.700 0.047 0.000 1.164 63 T CA 0.364 62.485 62.100 0.036 0.000 1.075 63 T CB -0.200 68.685 68.868 0.029 0.000 0.904 63 T HN 0.066 nan 8.240 nan 0.000 0.540 64 L N 1.823 123.079 121.223 0.055 0.000 2.502 64 L HA 0.405 4.745 4.340 0.000 0.000 0.247 64 L C -0.570 176.354 176.870 0.091 0.000 1.180 64 L CA -0.480 54.404 54.840 0.073 0.000 0.956 64 L CB 0.931 43.032 42.059 0.069 0.000 1.282 64 L HN 0.130 nan 8.230 nan 0.000 0.470 65 S N 2.075 117.836 115.700 0.102 0.000 2.430 65 S HA 0.149 4.619 4.470 0.000 0.000 0.282 65 S C 1.035 175.746 174.600 0.185 0.000 1.186 65 S CA -0.171 58.105 58.200 0.128 0.000 1.060 65 S CB 1.016 64.292 63.200 0.126 0.000 0.966 65 S HN 0.525 nan 8.310 nan 0.000 0.501 66 K N 1.867 122.376 120.400 0.181 0.000 2.361 66 K HA 0.122 4.442 4.320 0.000 0.000 0.196 66 K C -0.117 176.630 176.600 0.244 0.000 1.039 66 K CA 0.387 56.807 56.287 0.222 0.000 1.001 66 K CB 0.409 33.022 32.500 0.189 0.000 0.795 66 K HN 0.367 nan 8.250 nan 0.000 0.495 67 V N 1.625 121.680 119.914 0.235 0.000 2.370 67 V HA 0.200 4.320 4.120 0.000 0.000 0.279 67 V C -0.289 175.995 176.094 0.316 0.000 1.029 67 V CA -0.561 61.905 62.300 0.276 0.000 0.870 67 V CB 1.529 33.477 31.823 0.208 0.000 0.984 67 V HN 0.011 nan 8.190 nan 0.000 0.451 68 S N 4.767 120.662 115.700 0.325 0.000 2.568 68 S HA 0.676 5.146 4.470 0.000 0.000 0.302 68 S C -0.600 173.991 174.600 -0.016 0.000 1.082 68 S CA -0.583 57.709 58.200 0.153 0.000 1.009 68 S CB 1.991 65.204 63.200 0.021 0.000 1.069 68 S HN 0.678 nan 8.310 nan 0.000 0.500 69 L N 3.352 124.408 121.223 -0.278 0.000 2.289 69 L HA 0.467 4.807 4.340 0.000 0.000 0.285 69 L C -0.174 176.445 176.870 -0.418 0.000 1.049 69 L CA -0.508 53.847 54.840 -0.809 0.000 0.804 69 L CB 0.477 41.984 42.059 -0.920 0.000 1.195 69 L HN 0.752 nan 8.230 nan 0.000 0.428 70 L N 3.016 124.012 121.223 -0.378 0.000 2.445 70 L HA 0.220 4.560 4.340 0.000 0.000 0.207 70 L C 0.602 177.339 176.870 -0.221 0.000 1.053 70 L CA 0.516 55.220 54.840 -0.226 0.000 0.841 70 L CB 0.393 42.353 42.059 -0.165 0.000 1.074 70 L HN 0.738 nan 8.230 nan 0.000 0.479 71 T N -4.738 109.618 114.554 -0.329 0.000 2.894 71 T HA 0.322 4.672 4.350 0.000 0.000 0.309 71 T C -2.470 171.930 174.700 -0.499 0.000 1.208 71 T CA -1.575 60.232 62.100 -0.488 0.000 1.016 71 T CB 1.910 70.463 68.868 -0.525 0.000 1.192 71 T HN -0.243 nan 8.240 nan 0.000 0.491 72 P HA 0.030 nan 4.420 nan 0.000 0.231 72 P C -0.060 177.157 177.300 -0.139 0.000 1.154 72 P CA 0.990 63.915 63.100 -0.290 0.000 0.762 72 P CB 0.011 31.576 31.700 -0.224 0.000 0.790 73 D N -0.914 119.389 120.400 -0.162 0.000 2.563 73 D HA 0.320 4.960 4.640 0.000 0.000 0.237 73 D C 0.452 176.768 176.300 0.027 0.000 1.282 73 D CA 0.013 54.016 54.000 0.005 0.000 0.816 73 D CB 0.853 41.689 40.800 0.060 0.000 1.066 73 D HN 0.243 nan 8.370 nan 0.000 0.501 74 I N 0.036 120.567 120.570 -0.065 0.000 2.692 74 I HA 0.547 4.717 4.170 0.000 0.000 0.293 74 I C -0.149 175.899 176.117 -0.115 0.000 1.200 74 I CA -0.899 60.385 61.300 -0.028 0.000 1.036 74 I CB 2.669 40.626 38.000 -0.072 0.000 1.258 74 I HN -0.125 nan 8.210 nan 0.000 0.421 75 G N 3.149 111.993 108.800 0.073 0.000 2.642 75 G HA2 0.919 4.879 3.960 0.000 0.000 0.293 75 G HA3 0.919 4.879 3.960 0.000 0.000 0.293 75 G C -1.867 173.133 174.900 0.167 0.000 1.341 75 G CA -0.606 44.561 45.100 0.112 0.000 0.916 75 G HN 0.829 nan 8.290 nan 0.000 0.474 76 A N -0.977 121.961 122.820 0.197 0.000 2.587 76 A HA 0.920 5.240 4.320 0.000 0.000 0.293 76 A C -1.408 176.383 177.584 0.345 0.000 1.087 76 A CA -0.630 51.548 52.037 0.235 0.000 0.692 76 A CB 1.929 21.038 19.000 0.182 0.000 1.291 76 A HN 1.989 nan 8.150 nan 0.000 0.407 77 V N 0.457 120.568 119.914 0.329 0.000 3.232 77 V HA 0.855 4.975 4.120 0.000 0.000 0.303 77 V C -1.747 174.490 176.094 0.238 0.000 1.311 77 V CA -0.363 62.094 62.300 0.262 0.000 1.061 77 V CB 2.382 34.301 31.823 0.160 0.000 1.085 77 V HN 1.806 nan 8.190 nan 0.000 0.447 78 Y N 0.509 120.656 120.300 -0.255 0.000 2.974 78 Y HA 0.921 5.471 4.550 0.000 0.000 0.310 78 Y C -0.791 175.029 175.900 -0.132 0.000 1.526 78 Y CA -1.652 56.340 58.100 -0.181 0.000 1.087 78 Y CB 1.308 39.579 38.460 -0.315 0.000 1.404 78 Y HN 0.512 nan 8.280 nan 0.000 0.491 79 S N -0.156 115.361 115.700 -0.304 0.000 2.605 79 S HA 0.659 5.129 4.470 0.000 0.000 0.279 79 S C -0.353 174.176 174.600 -0.117 0.000 1.166 79 S CA -0.161 57.801 58.200 -0.396 0.000 0.975 79 S CB 0.915 64.009 63.200 -0.177 0.000 1.111 79 S HN 1.714 nan 8.310 nan 0.000 0.465 80 G N 2.790 111.518 108.800 -0.120 0.000 2.384 80 G HA2 0.121 4.081 3.960 0.000 0.000 0.150 80 G HA3 0.121 4.081 3.960 0.000 0.000 0.150 80 G C -1.599 173.415 174.900 0.191 0.000 1.269 80 G CA -0.855 44.305 45.100 0.101 0.000 1.094 80 G HN 0.581 nan 8.290 nan 0.000 0.467 81 M N 2.572 122.328 119.600 0.260 0.000 2.151 81 M HA 0.418 4.898 4.480 0.000 0.000 0.349 81 M C 1.663 178.150 176.300 0.311 0.000 1.284 81 M CA 0.301 55.741 55.300 0.234 0.000 1.173 81 M CB 1.202 33.891 32.600 0.148 0.000 1.469 81 M HN 0.844 nan 8.290 nan 0.000 0.439 82 G N 3.949 112.980 108.800 0.386 0.000 2.624 82 G HA2 -0.217 3.743 3.960 0.000 0.000 0.221 82 G HA3 -0.217 3.743 3.960 0.000 0.000 0.221 82 G C -1.074 173.881 174.900 0.092 0.000 1.169 82 G CA 1.121 46.353 45.100 0.221 0.000 0.771 82 G HN 0.499 nan 8.290 nan 0.000 0.598 83 P HA -0.076 nan 4.420 nan 0.000 0.214 83 P C 1.201 178.555 177.300 0.089 0.000 1.169 83 P CA 1.673 64.816 63.100 0.071 0.000 0.908 83 P CB -0.132 31.597 31.700 0.049 0.000 0.791 84 D N -2.407 118.065 120.400 0.120 0.000 2.228 84 D HA -0.213 4.427 4.640 0.000 0.000 0.203 84 D C 1.729 178.212 176.300 0.305 0.000 0.988 84 D CA 1.042 55.173 54.000 0.219 0.000 0.864 84 D CB -0.817 40.125 40.800 0.237 0.000 0.928 84 D HN 0.304 nan 8.370 nan 0.000 0.469 85 Y N 0.940 121.224 120.300 -0.025 0.000 2.206 85 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 85 Y C 2.369 178.182 175.900 -0.144 0.000 1.123 85 Y CA 1.301 59.289 58.100 -0.187 0.000 1.142 85 Y CB -0.180 37.854 38.460 -0.709 0.000 1.006 85 Y HN -0.245 nan 8.280 nan 0.000 0.518 86 R N 0.308 120.748 120.500 -0.099 0.000 2.122 86 R HA -0.210 4.130 4.340 0.000 0.000 0.236 86 R C 2.346 178.547 176.300 -0.165 0.000 1.129 86 R CA 2.930 58.917 56.100 -0.188 0.000 0.925 86 R CB -0.952 29.326 30.300 -0.036 0.000 0.850 86 R HN 0.466 nan 8.270 nan 0.000 0.431 87 V N -0.731 119.161 119.914 -0.036 0.000 2.828 87 V HA -0.148 3.972 4.120 0.000 0.000 0.260 87 V C 1.956 178.040 176.094 -0.018 0.000 1.101 87 V CA 1.618 63.918 62.300 -0.001 0.000 1.123 87 V CB -0.520 31.348 31.823 0.075 0.000 0.704 87 V HN 0.327 nan 8.190 nan 0.000 0.493 88 L N -0.637 120.551 121.223 -0.059 0.000 2.179 88 L HA -0.024 4.316 4.340 0.000 0.000 0.208 88 L C 2.561 179.296 176.870 -0.226 0.000 1.096 88 L CA 1.153 55.901 54.840 -0.154 0.000 0.779 88 L CB -0.019 41.920 42.059 -0.200 0.000 0.922 88 L HN 0.290 nan 8.230 nan 0.000 0.443 89 V N -0.377 119.338 119.914 -0.332 0.000 2.307 89 V HA -0.276 3.844 4.120 0.000 0.000 0.245 89 V C 2.083 178.058 176.094 -0.198 0.000 1.045 89 V CA 1.775 63.874 62.300 -0.334 0.000 1.024 89 V CB -0.547 30.990 31.823 -0.476 0.000 0.651 89 V HN 0.432 nan 8.190 nan 0.000 0.449 90 D N 0.593 120.897 120.400 -0.159 0.000 2.120 90 D HA -0.214 4.426 4.640 0.000 0.000 0.191 90 D C 2.173 178.420 176.300 -0.089 0.000 0.994 90 D CA 1.626 55.562 54.000 -0.107 0.000 0.838 90 D CB -0.392 40.361 40.800 -0.078 0.000 0.976 90 D HN 0.402 nan 8.370 nan 0.000 0.447 91 K N 0.509 120.863 120.400 -0.077 0.000 2.127 91 K HA -0.117 4.203 4.320 0.000 0.000 0.208 91 K C 2.366 178.925 176.600 -0.068 0.000 1.047 91 K CA 1.334 57.585 56.287 -0.060 0.000 0.927 91 K CB -0.161 32.307 32.500 -0.053 0.000 0.716 91 K HN -0.018 nan 8.250 nan 0.000 0.450 92 S N 0.475 116.116 115.700 -0.098 0.000 2.387 92 S HA -0.063 4.408 4.470 0.000 0.000 0.226 92 S C 1.840 176.409 174.600 -0.052 0.000 1.026 92 S CA 0.964 59.109 58.200 -0.091 0.000 0.972 92 S CB -0.051 63.072 63.200 -0.129 0.000 0.814 92 S HN 0.278 nan 8.310 nan 0.000 0.477 93 R N 1.074 121.539 120.500 -0.059 0.000 2.090 93 R HA 0.041 4.381 4.340 0.000 0.000 0.228 93 R C 2.414 178.738 176.300 0.041 0.000 1.110 93 R CA 1.094 57.186 56.100 -0.013 0.000 0.973 93 R CB -0.133 30.129 30.300 -0.064 0.000 0.869 93 R HN 0.279 nan 8.270 nan 0.000 0.440 94 K N 0.589 120.977 120.400 -0.021 0.000 1.973 94 K HA -0.104 4.216 4.320 0.000 0.000 0.210 94 K C 1.933 178.574 176.600 0.068 0.000 1.045 94 K CA 1.311 57.585 56.287 -0.021 0.000 0.937 94 K CB -0.339 32.136 32.500 -0.043 0.000 0.721 94 K HN 0.013 nan 8.250 nan 0.000 0.438 95 V N 1.370 121.308 119.914 0.041 0.000 2.660 95 V HA -0.231 3.889 4.120 0.000 0.000 0.257 95 V C 2.003 178.160 176.094 0.104 0.000 1.088 95 V CA 2.024 64.357 62.300 0.055 0.000 1.106 95 V CB -0.558 31.273 31.823 0.013 0.000 0.686 95 V HN 0.499 nan 8.190 nan 0.000 0.481 96 A N -1.541 121.364 122.820 0.142 0.000 2.070 96 A HA -0.200 4.120 4.320 0.000 0.000 0.220 96 A C 1.815 179.510 177.584 0.184 0.000 1.159 96 A CA 2.061 54.194 52.037 0.160 0.000 0.656 96 A CB -0.569 18.546 19.000 0.191 0.000 0.800 96 A HN 0.770 nan 8.150 nan 0.000 0.453 97 H N -0.909 118.211 119.070 0.083 0.000 2.315 97 H HA 0.009 4.565 4.556 0.000 0.000 0.318 97 H C 2.625 177.984 175.328 0.051 0.000 1.068 97 H CA 2.003 58.090 56.048 0.065 0.000 1.465 97 H CB -0.835 28.951 29.762 0.039 0.000 1.475 97 H HN 0.514 nan 8.280 nan 0.000 0.597 98 T N -1.554 113.109 114.554 0.182 0.000 2.760 98 T HA -0.156 4.194 4.350 0.000 0.000 0.269 98 T C 1.615 176.358 174.700 0.071 0.000 1.047 98 T CA 1.822 63.977 62.100 0.091 0.000 1.139 98 T CB -0.440 68.463 68.868 0.059 0.000 0.855 98 T HN 0.116 nan 8.240 nan 0.000 0.471 99 S N -0.787 114.980 115.700 0.110 0.000 2.602 99 S HA 0.460 4.930 4.470 0.000 0.000 0.240 99 S C -0.115 174.636 174.600 0.252 0.000 0.992 99 S CA -0.742 57.536 58.200 0.130 0.000 0.971 99 S CB 0.128 63.401 63.200 0.122 0.000 0.855 99 S HN 0.665 nan 8.310 nan 0.000 0.481 100 Y N 0.780 121.120 120.300 0.067 0.000 3.297 100 Y HA 0.316 4.866 4.550 0.000 0.000 0.165 100 Y C 0.717 176.663 175.900 0.077 0.000 0.957 100 Y CA -0.135 58.054 58.100 0.149 0.000 1.825 100 Y CB 0.135 38.634 38.460 0.065 0.000 1.403 100 Y HN -0.050 nan 8.280 nan 0.000 0.297 101 K N 2.986 123.448 120.400 0.102 0.000 3.354 101 K HA 0.041 4.361 4.320 0.000 0.000 0.295 101 K C 0.860 177.384 176.600 -0.127 0.000 0.831 101 K CA 0.666 56.869 56.287 -0.139 0.000 1.056 101 K CB -0.980 31.208 32.500 -0.519 0.000 1.090 101 K HN 0.568 nan 8.250 nan 0.000 0.410 102 I N -0.166 120.289 120.570 -0.192 0.000 2.745 102 I HA -0.448 3.722 4.170 0.000 0.000 0.244 102 I C 0.650 176.460 176.117 -0.512 0.000 0.858 102 I CA 1.873 62.949 61.300 -0.374 0.000 1.312 102 I CB -0.662 37.028 38.000 -0.517 0.000 1.001 102 I HN 0.474 nan 8.210 nan 0.000 0.423 103 Y N -0.432 119.691 120.300 -0.294 0.000 2.481 103 Y HA 0.369 4.919 4.550 0.000 0.000 0.247 103 Y C 1.735 177.522 175.900 -0.189 0.000 1.151 103 Y CA 0.410 58.337 58.100 -0.288 0.000 1.238 103 Y CB 0.638 38.808 38.460 -0.484 0.000 1.179 103 Y HN 0.210 nan 8.280 nan 0.000 0.524 104 G N 1.329 110.097 108.800 -0.055 0.000 2.180 104 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 104 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 104 G C 0.022 174.869 174.900 -0.089 0.000 0.989 104 G CA 0.816 45.868 45.100 -0.079 0.000 0.692 104 G HN 0.518 nan 8.290 nan 0.000 0.526 105 E N -1.149 119.017 120.200 -0.056 0.000 2.366 105 E HA 0.583 4.933 4.350 0.000 0.000 0.278 105 E C -0.780 175.836 176.600 0.028 0.000 0.923 105 E CA -1.436 54.942 56.400 -0.037 0.000 0.761 105 E CB 1.048 30.794 29.700 0.076 0.000 1.231 105 E HN 0.092 nan 8.360 nan 0.000 0.443 106 Y N 1.547 121.898 120.300 0.084 0.000 2.550 106 Y HA 0.139 4.689 4.550 0.000 0.000 0.343 106 Y C -1.630 174.191 175.900 -0.132 0.000 1.245 106 Y CA -1.184 56.917 58.100 0.001 0.000 1.462 106 Y CB 0.150 38.578 38.460 -0.053 0.000 1.340 106 Y HN 0.365 nan 8.280 nan 0.000 0.604 107 P HA 0.072 nan 4.420 nan 0.000 0.271 107 P C -2.607 174.408 177.300 -0.475 0.000 1.216 107 P CA -1.278 61.247 63.100 -0.958 0.000 0.776 107 P CB 0.589 31.830 31.700 -0.766 0.000 0.881 108 P HA 0.065 nan 4.420 nan 0.000 0.274 108 P C 0.860 178.016 177.300 -0.240 0.000 1.237 108 P CA -0.063 62.891 63.100 -0.244 0.000 0.793 108 P CB 0.424 32.005 31.700 -0.199 0.000 0.977 109 T N 1.321 115.782 114.554 -0.154 0.000 2.635 109 T HA -0.219 4.131 4.350 0.000 0.000 0.267 109 T C 1.720 176.201 174.700 -0.365 0.000 1.040 109 T CA 2.352 64.349 62.100 -0.173 0.000 1.156 109 T CB -0.654 68.209 68.868 -0.009 0.000 0.863 109 T HN 0.605 nan 8.240 nan 0.000 0.430 110 K N 1.667 121.833 120.400 -0.389 0.000 2.059 110 K HA -0.139 4.181 4.320 0.000 0.000 0.212 110 K C 2.300 178.605 176.600 -0.492 0.000 1.050 110 K CA 1.599 57.545 56.287 -0.569 0.000 0.927 110 K CB -0.901 31.432 32.500 -0.278 0.000 0.714 110 K HN 0.282 nan 8.250 nan 0.000 0.447 111 L N 0.543 121.563 121.223 -0.338 0.000 1.994 111 L HA -0.177 4.163 4.340 0.000 0.000 0.208 111 L C 2.736 179.424 176.870 -0.303 0.000 1.071 111 L CA 0.799 55.467 54.840 -0.287 0.000 0.745 111 L CB -0.613 41.288 42.059 -0.262 0.000 0.892 111 L HN 0.208 nan 8.230 nan 0.000 0.431 112 L N -0.269 120.767 121.223 -0.313 0.000 2.012 112 L HA -0.180 4.160 4.340 0.000 0.000 0.210 112 L C 2.411 179.112 176.870 -0.281 0.000 1.073 112 L CA 1.691 56.378 54.840 -0.254 0.000 0.748 112 L CB -0.545 41.383 42.059 -0.217 0.000 0.891 112 L HN -0.067 nan 8.230 nan 0.000 0.431 113 V N -1.020 118.662 119.914 -0.387 0.000 2.287 113 V HA -0.321 3.799 4.120 0.000 0.000 0.248 113 V C 2.771 178.533 176.094 -0.552 0.000 1.053 113 V CA 1.964 63.978 62.300 -0.477 0.000 1.027 113 V CB -0.949 30.443 31.823 -0.719 0.000 0.646 113 V HN 0.641 nan 8.190 nan 0.000 0.447 114 S N -0.838 114.481 115.700 -0.635 0.000 2.359 114 S HA -0.241 4.229 4.470 0.000 0.000 0.224 114 S C 2.031 176.490 174.600 -0.236 0.000 1.035 114 S CA 1.731 59.638 58.200 -0.488 0.000 1.018 114 S CB -0.316 62.698 63.200 -0.310 0.000 0.876 114 S HN 0.646 nan 8.310 nan 0.000 0.448 115 E N 0.605 120.687 120.200 -0.196 0.000 2.118 115 E HA -0.102 4.248 4.350 0.000 0.000 0.195 115 E C 2.274 178.801 176.600 -0.121 0.000 0.992 115 E CA 1.286 57.615 56.400 -0.118 0.000 0.804 115 E CB -0.628 29.019 29.700 -0.089 0.000 0.741 115 E HN 0.511 nan 8.360 nan 0.000 0.458 116 V N 1.787 121.604 119.914 -0.162 0.000 2.261 116 V HA -0.257 3.863 4.120 0.000 0.000 0.246 116 V C 2.570 178.577 176.094 -0.144 0.000 1.047 116 V CA 1.838 64.043 62.300 -0.159 0.000 1.015 116 V CB -1.180 30.543 31.823 -0.167 0.000 0.642 116 V HN 0.228 nan 8.190 nan 0.000 0.446 117 A N 0.233 122.976 122.820 -0.127 0.000 1.903 117 A HA -0.354 3.966 4.320 0.000 0.000 0.219 117 A C 2.374 179.939 177.584 -0.031 0.000 1.191 117 A CA 2.656 54.670 52.037 -0.039 0.000 0.638 117 A CB -0.681 18.378 19.000 0.099 0.000 0.823 117 A HN 0.561 nan 8.150 nan 0.000 0.451 118 K N -0.308 120.073 120.400 -0.032 0.000 2.074 118 K HA -0.172 4.148 4.320 0.000 0.000 0.209 118 K C 1.850 178.432 176.600 -0.030 0.000 1.048 118 K CA 1.891 58.168 56.287 -0.017 0.000 0.926 118 K CB -0.380 32.110 32.500 -0.017 0.000 0.713 118 K HN 0.574 nan 8.250 nan 0.000 0.444 119 I N 0.454 120.983 120.570 -0.068 0.000 2.226 119 I HA -0.307 3.863 4.170 0.000 0.000 0.245 119 I C 2.539 178.598 176.117 -0.097 0.000 1.100 119 I CA 1.322 62.573 61.300 -0.082 0.000 1.374 119 I CB -0.226 37.687 38.000 -0.145 0.000 1.057 119 I HN 0.252 nan 8.210 nan 0.000 0.413 120 M N -0.165 119.337 119.600 -0.164 0.000 2.132 120 M HA -0.205 4.275 4.480 0.000 0.000 0.263 120 M C 2.460 178.777 176.300 0.028 0.000 1.065 120 M CA 1.569 56.788 55.300 -0.136 0.000 1.122 120 M CB -0.425 32.078 32.600 -0.160 0.000 1.365 120 M HN 0.224 nan 8.290 nan 0.000 0.411 121 Q N 1.247 121.055 119.800 0.014 0.000 2.061 121 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 121 Q C 1.532 177.559 176.000 0.045 0.000 0.984 121 Q CA 1.902 57.724 55.803 0.033 0.000 0.846 121 Q CB -0.302 28.450 28.738 0.023 0.000 0.902 121 Q HN 0.583 nan 8.270 nan 0.000 0.421 122 E N -0.124 120.101 120.200 0.042 0.000 2.219 122 E HA -0.182 4.168 4.350 0.000 0.000 0.198 122 E C 1.650 178.294 176.600 0.073 0.000 0.998 122 E CA 0.943 57.372 56.400 0.049 0.000 0.818 122 E CB -0.118 29.608 29.700 0.042 0.000 0.741 122 E HN 0.455 nan 8.360 nan 0.000 0.477 123 A N 0.416 123.309 122.820 0.122 0.000 2.167 123 A HA -0.031 4.289 4.320 0.000 0.000 0.214 123 A C 2.028 179.671 177.584 0.099 0.000 1.151 123 A CA 0.812 52.941 52.037 0.154 0.000 0.735 123 A CB -0.013 19.191 19.000 0.340 0.000 0.802 123 A HN 0.058 nan 8.150 nan 0.000 0.467 124 T N -1.199 113.399 114.554 0.074 0.000 3.107 124 T HA 0.144 4.495 4.350 0.000 0.000 0.249 124 T C 1.334 176.031 174.700 -0.005 0.000 1.096 124 T CA 1.049 63.167 62.100 0.030 0.000 1.012 124 T CB 0.041 68.927 68.868 0.029 0.000 0.977 124 T HN 0.700 nan 8.240 nan 0.000 0.527 125 Q N -0.706 119.102 119.800 0.013 0.000 2.451 125 Q HA 0.211 4.551 4.340 0.000 0.000 0.216 125 Q C 0.087 176.099 176.000 0.021 0.000 0.746 125 Q CA -0.061 55.745 55.803 0.006 0.000 0.940 125 Q CB 0.482 29.227 28.738 0.011 0.000 1.311 125 Q HN 0.225 nan 8.270 nan 0.000 0.481 126 S N 1.180 116.897 115.700 0.027 0.000 2.550 126 S HA 0.217 4.687 4.470 0.000 0.000 0.285 126 S C 0.448 175.058 174.600 0.018 0.000 1.326 126 S CA 0.392 58.606 58.200 0.024 0.000 1.037 126 S CB 0.595 63.810 63.200 0.026 0.000 0.838 126 S HN 0.431 nan 8.310 nan 0.000 0.519 127 G N -0.005 108.798 108.800 0.005 0.000 2.527 127 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 127 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 127 G C 1.095 175.965 174.900 -0.049 0.000 1.231 127 G CA -0.167 44.920 45.100 -0.022 0.000 0.838 127 G HN 1.550 nan 8.290 nan 0.000 0.570 128 G N -1.099 107.656 108.800 -0.075 0.000 2.168 128 G HA2 -0.029 3.931 3.960 0.000 0.000 0.263 128 G HA3 -0.029 3.931 3.960 0.000 0.000 0.263 128 G C 0.453 175.332 174.900 -0.035 0.000 0.977 128 G CA 1.195 46.266 45.100 -0.049 0.000 0.659 128 G HN 2.042 nan 8.290 nan 0.000 0.533 129 V N -2.908 116.997 119.914 -0.014 0.000 3.158 129 V HA 1.016 5.136 4.120 0.000 0.000 0.315 129 V C -0.068 176.021 176.094 -0.008 0.000 1.148 129 V CA -0.891 61.391 62.300 -0.030 0.000 1.042 129 V CB 1.757 33.560 31.823 -0.034 0.000 1.101 129 V HN 0.948 nan 8.190 nan 0.000 0.448 130 R N 0.646 121.125 120.500 -0.036 0.000 2.637 130 R HA 0.812 5.152 4.340 0.000 0.000 0.291 130 R C -2.977 173.309 176.300 -0.022 0.000 0.963 130 R CA -1.792 54.301 56.100 -0.012 0.000 0.901 130 R CB 1.110 31.400 30.300 -0.016 0.000 1.160 130 R HN 0.505 nan 8.270 nan 0.000 0.457 131 P HA -0.049 nan 4.420 nan 0.000 0.271 131 P C -0.905 176.448 177.300 0.088 0.000 1.238 131 P CA -0.010 63.156 63.100 0.109 0.000 0.794 131 P CB 0.297 32.067 31.700 0.117 0.000 0.959 132 F N -0.188 119.792 119.950 0.050 0.000 2.429 132 F HA 0.324 4.851 4.527 0.000 0.000 0.348 132 F C 1.685 177.534 175.800 0.082 0.000 1.109 132 F CA 0.517 58.554 58.000 0.062 0.000 1.232 132 F CB 0.076 39.115 39.000 0.064 0.000 1.157 132 F HN 0.232 nan 8.300 nan 0.000 0.564 133 G N 2.619 111.550 108.800 0.219 0.000 3.939 133 G HA2 0.480 4.441 3.960 0.000 0.000 0.268 133 G HA3 0.480 4.441 3.960 0.000 0.000 0.268 133 G C -1.006 174.032 174.900 0.230 0.000 1.172 133 G CA -0.116 45.095 45.100 0.186 0.000 1.614 133 G HN 0.615 nan 8.290 nan 0.000 0.639 134 V N -3.411 116.663 119.914 0.267 0.000 3.178 134 V HA 0.876 4.996 4.120 0.000 0.000 0.302 134 V C -0.627 175.606 176.094 0.231 0.000 1.262 134 V CA -1.031 61.434 62.300 0.276 0.000 1.030 134 V CB 1.742 33.777 31.823 0.354 0.000 1.074 134 V HN 0.061 nan 8.190 nan 0.000 0.438 135 S N 1.729 117.561 115.700 0.220 0.000 2.542 135 S HA 0.950 5.420 4.470 0.000 0.000 0.293 135 S C -0.922 173.808 174.600 0.216 0.000 1.089 135 S CA -0.641 57.678 58.200 0.198 0.000 0.961 135 S CB 1.457 64.762 63.200 0.176 0.000 1.062 135 S HN 0.786 nan 8.310 nan 0.000 0.483 136 L N 2.284 123.634 121.223 0.212 0.000 2.371 136 L HA 0.695 5.035 4.340 0.000 0.000 0.262 136 L C -1.339 175.660 176.870 0.214 0.000 1.006 136 L CA -0.754 54.222 54.840 0.226 0.000 0.818 136 L CB 1.396 43.592 42.059 0.228 0.000 1.354 136 L HN 0.396 nan 8.230 nan 0.000 0.415 137 L N 2.858 124.202 121.223 0.202 0.000 2.356 137 L HA 0.637 4.977 4.340 0.000 0.000 0.277 137 L C -0.861 176.128 176.870 0.198 0.000 0.996 137 L CA -0.338 54.623 54.840 0.202 0.000 0.822 137 L CB 2.142 44.285 42.059 0.141 0.000 1.256 137 L HN 0.454 nan 8.230 nan 0.000 0.413 138 I N 2.311 123.007 120.570 0.210 0.000 2.530 138 I HA 0.744 4.914 4.170 0.000 0.000 0.297 138 I C -0.209 176.033 176.117 0.207 0.000 1.011 138 I CA -0.446 60.961 61.300 0.177 0.000 1.107 138 I CB 2.195 40.266 38.000 0.117 0.000 1.285 138 I HN 0.682 nan 8.210 nan 0.000 0.436 139 A N 4.001 126.929 122.820 0.181 0.000 2.393 139 A HA 0.967 5.287 4.320 0.000 0.000 0.306 139 A C -0.413 177.275 177.584 0.173 0.000 1.050 139 A CA -0.329 51.819 52.037 0.185 0.000 0.724 139 A CB 1.709 20.811 19.000 0.169 0.000 1.248 139 A HN 0.882 nan 8.150 nan 0.000 0.424 140 G N 0.333 109.241 108.800 0.179 0.000 2.561 140 G HA2 0.599 4.559 3.960 0.000 0.000 0.310 140 G HA3 0.599 4.559 3.960 0.000 0.000 0.310 140 G C -1.616 173.413 174.900 0.216 0.000 1.292 140 G CA -0.255 44.944 45.100 0.164 0.000 0.811 140 G HN 1.251 nan 8.290 nan 0.000 0.482 141 H N -0.084 119.026 119.070 0.066 0.000 3.046 141 H HA 0.580 5.136 4.556 0.000 0.000 0.361 141 H C -2.044 173.319 175.328 0.059 0.000 1.235 141 H CA -0.094 55.995 56.048 0.068 0.000 1.146 141 H CB 2.673 32.473 29.762 0.063 0.000 1.859 141 H HN 0.773 nan 8.280 nan 0.000 0.548 142 D N 1.636 121.550 120.400 -0.810 0.000 2.937 142 D HA 0.071 4.711 4.640 0.000 0.000 0.215 142 D C 0.606 176.631 176.300 -0.458 0.000 1.274 142 D CA -0.673 53.045 54.000 -0.470 0.000 0.869 142 D CB 1.373 42.090 40.800 -0.138 0.000 1.675 142 D HN 0.602 nan 8.370 nan 0.000 0.538 143 E N 0.666 120.753 120.200 -0.189 0.000 2.332 143 E HA -0.326 4.024 4.350 0.000 0.000 0.223 143 E C 0.379 176.842 176.600 -0.228 0.000 1.095 143 E CA 1.925 58.268 56.400 -0.095 0.000 0.897 143 E CB -0.051 29.681 29.700 0.053 0.000 0.763 143 E HN 0.598 nan 8.360 nan 0.000 0.464 144 F N -1.065 118.825 119.950 -0.100 0.000 2.656 144 F HA 0.164 4.691 4.527 0.000 0.000 0.291 144 F C 1.948 177.720 175.800 -0.045 0.000 1.122 144 F CA 0.172 58.140 58.000 -0.053 0.000 1.427 144 F CB 0.232 39.209 39.000 -0.039 0.000 1.125 144 F HN -0.037 nan 8.300 nan 0.000 0.583 145 N N -0.730 118.017 118.700 0.078 0.000 2.294 145 N HA 0.183 4.923 4.740 0.000 0.000 0.186 145 N C 1.830 177.361 175.510 0.035 0.000 1.107 145 N CA 1.018 54.104 53.050 0.059 0.000 0.884 145 N CB 0.998 39.523 38.487 0.063 0.000 1.030 145 N HN 0.344 nan 8.380 nan 0.000 0.482 146 G N 1.345 110.120 108.800 -0.042 0.000 5.426 146 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 146 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 146 G C -0.100 174.926 174.900 0.210 0.000 1.422 146 G CA 0.752 45.908 45.100 0.094 0.000 0.938 146 G HN 1.040 nan 8.290 nan 0.000 0.754 147 S N -1.729 114.071 115.700 0.167 0.000 2.752 147 S HA 0.576 5.046 4.470 0.000 0.000 0.279 147 S C -1.598 173.074 174.600 0.121 0.000 0.949 147 S CA 0.272 58.549 58.200 0.128 0.000 0.916 147 S CB 1.158 64.528 63.200 0.282 0.000 1.157 147 S HN 2.230 nan 8.310 nan 0.000 0.459 148 L N 1.084 122.269 121.223 -0.062 0.000 2.455 148 L HA 0.921 5.261 4.340 0.000 0.000 0.264 148 L C -2.160 174.599 176.870 -0.185 0.000 0.968 148 L CA -0.263 54.590 54.840 0.022 0.000 0.827 148 L CB 1.541 43.635 42.059 0.057 0.000 1.317 148 L HN 0.926 nan 8.230 nan 0.000 0.407 149 Y N 1.999 122.420 120.300 0.201 0.000 2.588 149 Y HA 0.619 5.169 4.550 0.000 0.000 0.343 149 Y C -0.682 175.404 175.900 0.311 0.000 1.065 149 Y CA -0.577 57.674 58.100 0.250 0.000 1.038 149 Y CB 2.113 40.645 38.460 0.120 0.000 1.297 149 Y HN 0.641 nan 8.280 nan 0.000 0.467 150 Q N 1.581 121.731 119.800 0.584 0.000 2.353 150 Q HA 0.767 5.107 4.340 0.000 0.000 0.268 150 Q C -2.154 174.073 176.000 0.379 0.000 1.045 150 Q CA -0.841 55.282 55.803 0.534 0.000 0.811 150 Q CB 2.140 31.382 28.738 0.839 0.000 1.305 150 Q HN 0.605 nan 8.270 nan 0.000 0.447 151 V N 3.913 123.982 119.914 0.259 0.000 2.443 151 V HA 0.321 4.441 4.120 0.000 0.000 0.293 151 V C -0.704 175.482 176.094 0.152 0.000 1.021 151 V CA -0.843 61.539 62.300 0.137 0.000 0.848 151 V CB 1.675 33.546 31.823 0.081 0.000 0.998 151 V HN 0.809 nan 8.190 nan 0.000 0.424 152 D N 5.549 126.026 120.400 0.128 0.000 2.388 152 D HA 0.372 5.012 4.640 0.000 0.000 0.254 152 D C -1.677 174.694 176.300 0.117 0.000 1.111 152 D CA -1.881 52.220 54.000 0.169 0.000 0.993 152 D CB 1.800 42.736 40.800 0.228 0.000 1.118 152 D HN 0.173 nan 8.370 nan 0.000 0.502 153 P HA -0.125 nan 4.420 nan 0.000 0.220 153 P C 1.301 178.662 177.300 0.102 0.000 1.148 153 P CA 1.265 64.446 63.100 0.136 0.000 0.803 153 P CB 0.178 31.974 31.700 0.160 0.000 0.782 154 S N -1.678 114.075 115.700 0.089 0.000 2.419 154 S HA -0.023 4.447 4.470 0.000 0.000 0.233 154 S C 1.857 176.480 174.600 0.039 0.000 1.016 154 S CA 1.497 59.734 58.200 0.062 0.000 0.974 154 S CB -1.268 61.973 63.200 0.069 0.000 0.786 154 S HN 0.286 nan 8.310 nan 0.000 0.492 155 G N 0.042 108.860 108.800 0.029 0.000 2.253 155 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 155 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 155 G C 0.191 175.075 174.900 -0.026 0.000 0.997 155 G CA -0.041 45.066 45.100 0.012 0.000 0.640 155 G HN 0.734 nan 8.290 nan 0.000 0.496 156 S N 0.694 116.329 115.700 -0.108 0.000 2.566 156 S HA 0.527 4.997 4.470 0.000 0.000 0.280 156 S C -0.225 174.056 174.600 -0.532 0.000 1.343 156 S CA 0.845 58.841 58.200 -0.340 0.000 1.036 156 S CB 0.410 63.440 63.200 -0.284 0.000 0.866 156 S HN 1.321 nan 8.310 nan 0.000 0.526 157 Y N -0.649 119.192 120.300 -0.765 0.000 2.504 157 Y HA 0.815 5.365 4.550 0.000 0.000 0.344 157 Y C -1.443 174.004 175.900 -0.755 0.000 1.023 157 Y CA -2.057 55.617 58.100 -0.710 0.000 1.020 157 Y CB 0.654 38.962 38.460 -0.254 0.000 1.282 157 Y HN 0.457 nan 8.280 nan 0.000 0.454 158 F N 1.345 121.455 119.950 0.266 0.000 2.613 158 F HA 0.835 5.362 4.527 -0.000 0.000 0.314 158 F C -2.992 172.798 175.800 -0.015 0.000 1.075 158 F CA -2.989 55.014 58.000 0.004 0.000 0.945 158 F CB 2.075 40.850 39.000 -0.376 0.000 1.310 158 F HN 0.271 nan 8.300 nan 0.000 0.467 159 P HA 0.295 nan 4.420 nan 0.000 0.301 159 P C -1.798 175.327 177.300 -0.292 0.000 1.338 159 P CA -0.303 62.577 63.100 -0.367 0.000 0.834 159 P CB 1.045 32.519 31.700 -0.377 0.000 0.967 160 W N 2.507 123.694 121.300 -0.188 0.000 2.761 160 W HA 0.433 5.093 4.660 -0.000 0.000 0.340 160 W C 1.446 177.828 176.519 -0.228 0.000 1.072 160 W CA -0.604 56.637 57.345 -0.173 0.000 1.215 160 W CB 2.123 31.511 29.460 -0.120 0.000 1.420 160 W HN 0.280 nan 8.180 nan 0.000 0.519 161 K N 1.821 122.196 120.400 -0.041 0.000 2.217 161 K HA 0.298 4.618 4.320 0.000 0.000 0.202 161 K C 0.415 176.842 176.600 -0.289 0.000 1.051 161 K CA 0.900 56.999 56.287 -0.312 0.000 0.952 161 K CB 0.189 32.130 32.500 -0.931 0.000 0.736 161 K HN 0.428 nan 8.250 nan 0.000 0.453 162 A N -0.346 122.357 122.820 -0.194 0.000 2.522 162 A HA 0.490 4.810 4.320 0.000 0.000 0.294 162 A C -0.806 176.564 177.584 -0.357 0.000 1.001 162 A CA -0.481 51.436 52.037 -0.201 0.000 0.642 162 A CB 1.255 20.130 19.000 -0.208 0.000 1.326 162 A HN -0.045 nan 8.150 nan 0.000 0.435 163 T N -1.449 112.839 114.554 -0.443 0.000 2.648 163 T HA 0.828 5.178 4.350 0.000 0.000 0.300 163 T C -1.341 173.095 174.700 -0.440 0.000 1.751 163 T CA 0.789 62.459 62.100 -0.715 0.000 0.959 163 T CB 0.690 68.592 68.868 -1.610 0.000 1.888 163 T HN 2.715 nan 8.240 nan 0.000 0.480 164 A N 0.481 123.054 122.820 -0.412 0.000 2.599 164 A HA 0.942 5.262 4.320 0.000 0.000 0.290 164 A C -1.483 175.980 177.584 -0.202 0.000 1.101 164 A CA -0.414 51.484 52.037 -0.232 0.000 0.674 164 A CB 1.000 19.903 19.000 -0.162 0.000 1.277 164 A HN 1.620 nan 8.150 nan 0.000 0.419 165 I N -3.198 117.300 120.570 -0.121 0.000 3.181 165 I HA 0.903 5.073 4.170 0.000 0.000 0.311 165 I C 0.289 176.367 176.117 -0.064 0.000 1.287 165 I CA -0.349 60.906 61.300 -0.076 0.000 0.958 165 I CB 1.776 39.758 38.000 -0.031 0.000 1.294 165 I HN 2.340 nan 8.210 nan 0.000 0.467 166 G N 1.765 110.540 108.800 -0.043 0.000 2.660 166 G HA2 -0.166 3.794 3.960 0.000 0.000 0.247 166 G HA3 -0.166 3.794 3.960 0.000 0.000 0.247 166 G C 0.081 174.957 174.900 -0.041 0.000 1.328 166 G CA 0.106 45.176 45.100 -0.049 0.000 0.884 166 G HN 1.102 nan 8.290 nan 0.000 0.531 167 K N -0.355 120.021 120.400 -0.041 0.000 2.008 167 K HA -0.266 4.054 4.320 0.000 0.000 0.233 167 K C 2.378 178.959 176.600 -0.032 0.000 0.945 167 K CA 2.583 58.850 56.287 -0.033 0.000 1.024 167 K CB -0.860 31.618 32.500 -0.036 0.000 0.687 167 K HN 1.199 nan 8.250 nan 0.000 0.545 168 G N 0.249 109.028 108.800 -0.036 0.000 3.234 168 G HA2 -0.042 3.918 3.960 0.000 0.000 0.221 168 G HA3 -0.042 3.918 3.960 0.000 0.000 0.221 168 G C 1.164 176.042 174.900 -0.036 0.000 1.229 168 G CA 0.649 45.729 45.100 -0.033 0.000 0.909 168 G HN 0.454 nan 8.290 nan 0.000 0.510 169 S N 0.408 116.081 115.700 -0.044 0.000 2.380 169 S HA -0.291 4.179 4.470 0.000 0.000 0.229 169 S C 2.318 176.883 174.600 -0.058 0.000 1.050 169 S CA 1.920 60.082 58.200 -0.063 0.000 1.100 169 S CB -0.899 62.261 63.200 -0.066 0.000 0.984 169 S HN 0.278 nan 8.310 nan 0.000 0.434 170 V N 3.136 123.026 119.914 -0.040 0.000 2.287 170 V HA -0.135 3.985 4.120 0.000 0.000 0.248 170 V C 3.146 179.227 176.094 -0.022 0.000 1.053 170 V CA 1.656 63.937 62.300 -0.031 0.000 1.027 170 V CB -2.081 29.731 31.823 -0.019 0.000 0.646 170 V HN 0.721 nan 8.190 nan 0.000 0.447 171 A N 0.692 123.500 122.820 -0.020 0.000 1.841 171 A HA -0.156 4.164 4.320 0.000 0.000 0.216 171 A C 2.502 180.098 177.584 0.019 0.000 1.199 171 A CA 2.871 54.900 52.037 -0.012 0.000 0.621 171 A CB -1.227 17.760 19.000 -0.022 0.000 0.835 171 A HN 0.669 nan 8.150 nan 0.000 0.445 172 A N -0.451 122.380 122.820 0.020 0.000 1.851 172 A HA -0.219 4.101 4.320 0.000 0.000 0.216 172 A C 2.112 179.716 177.584 0.034 0.000 1.195 172 A CA 2.021 54.091 52.037 0.055 0.000 0.622 172 A CB -0.640 18.360 19.000 -0.001 0.000 0.831 172 A HN 0.530 nan 8.150 nan 0.000 0.444 173 K N -1.044 119.330 120.400 -0.042 0.000 2.107 173 K HA -0.195 4.125 4.320 0.000 0.000 0.211 173 K C 2.147 178.743 176.600 -0.007 0.000 1.049 173 K CA 2.031 58.269 56.287 -0.082 0.000 0.927 173 K CB -0.667 31.761 32.500 -0.119 0.000 0.714 173 K HN 0.564 nan 8.250 nan 0.000 0.452 174 T N 1.315 115.885 114.554 0.027 0.000 2.708 174 T HA -0.152 4.198 4.350 0.000 0.000 0.266 174 T C 1.457 176.248 174.700 0.152 0.000 1.037 174 T CA 1.099 63.235 62.100 0.060 0.000 1.146 174 T CB -0.348 68.540 68.868 0.033 0.000 0.865 174 T HN 0.150 nan 8.240 nan 0.000 0.435 175 F N 1.975 121.908 119.950 -0.028 0.000 2.120 175 F HA -0.055 4.472 4.527 0.000 0.000 0.300 175 F C 1.937 177.739 175.800 0.004 0.000 1.095 175 F CA 0.879 58.868 58.000 -0.017 0.000 1.249 175 F CB -0.995 37.987 39.000 -0.031 0.000 0.995 175 F HN 0.125 nan 8.300 nan 0.000 0.480 176 L N -0.254 121.030 121.223 0.101 0.000 2.005 176 L HA -0.204 4.136 4.340 0.000 0.000 0.207 176 L C 2.322 179.245 176.870 0.088 0.000 1.072 176 L CA 1.592 56.430 54.840 -0.005 0.000 0.744 176 L CB -0.986 41.036 42.059 -0.061 0.000 0.895 176 L HN 0.033 nan 8.230 nan 0.000 0.433 177 E N 0.130 120.376 120.200 0.077 0.000 2.253 177 E HA -0.276 4.074 4.350 0.000 0.000 0.202 177 E C 2.116 178.802 176.600 0.144 0.000 1.014 177 E CA 1.318 57.776 56.400 0.096 0.000 0.823 177 E CB 0.045 29.784 29.700 0.065 0.000 0.736 177 E HN 0.411 nan 8.360 nan 0.000 0.478 178 K N -0.226 120.269 120.400 0.158 0.000 2.078 178 K HA 0.055 4.375 4.320 0.000 0.000 0.203 178 K C 2.079 178.771 176.600 0.154 0.000 1.043 178 K CA 0.258 56.642 56.287 0.163 0.000 0.960 178 K CB 0.175 32.793 32.500 0.198 0.000 0.761 178 K HN -0.085 nan 8.250 nan 0.000 0.448 179 R N -0.274 120.307 120.500 0.134 0.000 2.236 179 R HA -0.027 4.313 4.340 0.000 0.000 0.208 179 R C 0.509 176.856 176.300 0.079 0.000 1.036 179 R CA 0.224 56.362 56.100 0.064 0.000 1.001 179 R CB -0.121 30.131 30.300 -0.079 0.000 0.896 179 R HN 0.190 nan 8.270 nan 0.000 0.464 180 W N 2.535 123.816 121.300 -0.031 0.000 2.237 180 W HA 0.111 4.771 4.660 0.000 0.000 0.335 180 W C -0.124 176.396 176.519 0.000 0.000 1.230 180 W CA 0.074 57.406 57.345 -0.021 0.000 1.253 180 W CB 0.571 30.019 29.460 -0.019 0.000 1.129 180 W HN 0.138 nan 8.180 nan 0.000 0.590 181 N N 0.884 118.855 118.700 -1.215 0.000 3.116 181 N HA 0.208 4.948 4.740 0.000 0.000 0.244 181 N C -1.289 173.161 175.510 -1.767 0.000 1.485 181 N CA -0.714 51.608 53.050 -1.213 0.000 0.884 181 N CB 1.078 39.278 38.487 -0.478 0.000 1.415 181 N HN 0.302 nan 8.380 nan 0.000 0.524 182 D N -1.661 118.173 120.400 -0.944 0.000 2.561 182 D HA 0.144 4.784 4.640 0.000 0.000 0.232 182 D C -0.397 175.741 176.300 -0.270 0.000 1.198 182 D CA -0.033 53.661 54.000 -0.511 0.000 0.826 182 D CB -0.002 40.730 40.800 -0.113 0.000 0.992 182 D HN 0.660 nan 8.370 nan 0.000 0.490 183 E N -0.011 120.010 120.200 -0.297 0.000 2.921 183 E HA 0.183 4.533 4.350 0.000 0.000 0.203 183 E C -0.364 176.141 176.600 -0.158 0.000 0.975 183 E CA -0.285 56.012 56.400 -0.171 0.000 1.225 183 E CB 0.773 30.392 29.700 -0.135 0.000 1.048 183 E HN 0.312 nan 8.360 nan 0.000 0.477 184 L N 1.519 122.626 121.223 -0.193 0.000 2.305 184 L HA 0.266 4.606 4.340 0.000 0.000 0.281 184 L C 0.652 177.473 176.870 -0.082 0.000 1.085 184 L CA -0.207 54.547 54.840 -0.144 0.000 0.813 184 L CB 0.730 42.682 42.059 -0.178 0.000 1.157 184 L HN 0.004 nan 8.230 nan 0.000 0.436 185 E N 1.867 122.026 120.200 -0.067 0.000 2.313 185 E HA 0.057 4.407 4.350 0.000 0.000 0.272 185 E C 0.658 177.235 176.600 -0.038 0.000 1.038 185 E CA -0.509 55.862 56.400 -0.047 0.000 0.863 185 E CB 1.601 31.272 29.700 -0.048 0.000 1.060 185 E HN 0.522 nan 8.360 nan 0.000 0.402 186 L N 4.420 125.627 121.223 -0.027 0.000 2.011 186 L HA -0.295 4.045 4.340 0.000 0.000 0.225 186 L C 1.960 178.819 176.870 -0.019 0.000 1.084 186 L CA 2.071 56.901 54.840 -0.018 0.000 0.791 186 L CB -0.394 41.653 42.059 -0.020 0.000 0.898 186 L HN 0.598 nan 8.230 nan 0.000 0.440 187 E N -0.171 120.011 120.200 -0.031 0.000 2.114 187 E HA -0.268 4.082 4.350 0.000 0.000 0.199 187 E C 1.944 178.525 176.600 -0.031 0.000 1.008 187 E CA 1.728 58.107 56.400 -0.035 0.000 0.810 187 E CB -0.600 29.068 29.700 -0.054 0.000 0.739 187 E HN 0.651 nan 8.360 nan 0.000 0.456 188 D N 0.254 120.629 120.400 -0.042 0.000 2.144 188 D HA -0.115 4.525 4.640 0.000 0.000 0.199 188 D C 1.823 178.139 176.300 0.027 0.000 0.984 188 D CA 1.431 55.412 54.000 -0.032 0.000 0.834 188 D CB -0.264 40.503 40.800 -0.055 0.000 0.955 188 D HN 0.197 nan 8.370 nan 0.000 0.465 189 A N 0.778 123.605 122.820 0.012 0.000 1.969 189 A HA -0.081 4.239 4.320 0.000 0.000 0.218 189 A C 2.339 179.947 177.584 0.041 0.000 1.169 189 A CA 0.575 52.630 52.037 0.029 0.000 0.635 189 A CB -0.572 18.449 19.000 0.035 0.000 0.810 189 A HN 0.193 nan 8.150 nan 0.000 0.445 190 I N -1.234 119.361 120.570 0.040 0.000 2.286 190 I HA -0.261 3.909 4.170 0.000 0.000 0.248 190 I C 2.457 178.626 176.117 0.087 0.000 1.115 190 I CA 1.658 62.984 61.300 0.043 0.000 1.392 190 I CB -0.689 37.326 38.000 0.025 0.000 1.065 190 I HN 0.432 nan 8.210 nan 0.000 0.418 191 H N 1.816 120.874 119.070 -0.019 0.000 2.254 191 H HA -0.179 4.377 4.556 0.000 0.000 0.294 191 H C 2.201 177.514 175.328 -0.026 0.000 1.071 191 H CA 2.258 58.299 56.048 -0.013 0.000 1.228 191 H CB -0.443 29.308 29.762 -0.019 0.000 1.358 191 H HN 0.147 nan 8.280 nan 0.000 0.495 192 I N 0.145 120.727 120.570 0.020 0.000 2.143 192 I HA -0.394 3.776 4.170 0.000 0.000 0.245 192 I C 2.774 178.801 176.117 -0.150 0.000 1.068 192 I CA 1.480 62.694 61.300 -0.143 0.000 1.326 192 I CB -0.780 37.146 38.000 -0.123 0.000 1.028 192 I HN 0.407 nan 8.210 nan 0.000 0.412 193 A N 1.063 123.848 122.820 -0.059 0.000 1.892 193 A HA -0.193 4.127 4.320 0.000 0.000 0.218 193 A C 2.337 179.925 177.584 0.006 0.000 1.188 193 A CA 1.708 53.726 52.037 -0.032 0.000 0.631 193 A CB -0.952 18.047 19.000 -0.001 0.000 0.822 193 A HN 0.425 nan 8.150 nan 0.000 0.447 194 L N -0.770 120.471 121.223 0.029 0.000 2.042 194 L HA -0.210 4.130 4.340 0.000 0.000 0.210 194 L C 2.638 179.587 176.870 0.131 0.000 1.076 194 L CA 1.178 56.088 54.840 0.118 0.000 0.749 194 L CB -0.570 41.548 42.059 0.097 0.000 0.893 194 L HN 0.403 nan 8.230 nan 0.000 0.432 195 L N -0.916 120.300 121.223 -0.011 0.000 1.976 195 L HA -0.207 4.133 4.340 0.000 0.000 0.209 195 L C 2.641 179.555 176.870 0.073 0.000 1.071 195 L CA 1.782 56.629 54.840 0.012 0.000 0.746 195 L CB -1.061 40.985 42.059 -0.022 0.000 0.890 195 L HN 0.242 nan 8.230 nan 0.000 0.432 196 T N 0.316 114.864 114.554 -0.011 0.000 2.778 196 T HA -0.230 4.120 4.350 0.000 0.000 0.269 196 T C 1.799 176.527 174.700 0.046 0.000 1.050 196 T CA 1.416 63.548 62.100 0.054 0.000 1.137 196 T CB -0.261 68.549 68.868 -0.097 0.000 0.860 196 T HN 0.079 nan 8.240 nan 0.000 0.468 197 L N 0.786 122.032 121.223 0.039 0.000 2.131 197 L HA 0.165 4.505 4.340 0.000 0.000 0.206 197 L C 2.395 179.194 176.870 -0.117 0.000 1.087 197 L CA 1.569 56.442 54.840 0.054 0.000 0.767 197 L CB -0.451 41.733 42.059 0.209 0.000 0.917 197 L HN 0.071 nan 8.230 nan 0.000 0.441 198 K N -0.437 119.777 120.400 -0.310 0.000 2.020 198 K HA -0.237 4.083 4.320 0.000 0.000 0.212 198 K C 1.853 178.199 176.600 -0.423 0.000 1.050 198 K CA 1.801 57.603 56.287 -0.808 0.000 0.929 198 K CB -0.047 32.121 32.500 -0.554 0.000 0.714 198 K HN 0.304 nan 8.250 nan 0.000 0.443 199 E N 0.814 120.901 120.200 -0.188 0.000 2.171 199 E HA -0.107 4.243 4.350 0.000 0.000 0.197 199 E C 1.033 177.565 176.600 -0.113 0.000 0.997 199 E CA 0.806 57.132 56.400 -0.124 0.000 0.810 199 E CB -0.179 29.489 29.700 -0.052 0.000 0.738 199 E HN 0.290 nan 8.360 nan 0.000 0.467 203 E N 2.692 122.872 120.200 -0.034 0.000 2.001 203 E HA 0.077 4.427 4.350 0.000 0.000 0.193 203 E C 1.642 178.233 176.600 -0.015 0.000 0.994 203 E CA 1.866 58.249 56.400 -0.028 0.000 0.815 203 E CB -0.068 29.624 29.700 -0.014 0.000 0.770 203 E HN 0.851 nan 8.360 nan 0.000 0.453 204 G N 0.290 109.100 108.800 0.016 0.000 3.286 204 G HA2 0.071 4.031 3.960 0.000 0.000 0.173 204 G HA3 0.071 4.031 3.960 0.000 0.000 0.173 204 G C -0.214 174.727 174.900 0.069 0.000 1.704 204 G CA -0.511 44.608 45.100 0.031 0.000 1.041 204 G HN -0.018 nan 8.290 nan 0.000 0.561 205 E N 0.102 120.348 120.200 0.076 0.000 2.415 205 E HA 0.131 4.481 4.350 0.000 0.000 0.263 205 E C -1.515 175.195 176.600 0.183 0.000 0.995 205 E CA 0.108 56.568 56.400 0.101 0.000 0.915 205 E CB 1.306 31.042 29.700 0.060 0.000 0.951 205 E HN 0.159 nan 8.360 nan 0.000 0.449 206 F N 5.574 125.522 119.950 -0.004 0.000 2.532 206 F HA 0.219 4.746 4.527 0.000 0.000 0.365 206 F C -0.631 175.167 175.800 -0.003 0.000 1.112 206 F CA -0.721 57.276 58.000 -0.005 0.000 1.082 206 F CB 0.151 39.148 39.000 -0.006 0.000 1.319 206 F HN 0.377 nan 8.300 nan 0.000 0.457 207 N N 1.220 119.764 118.700 -0.259 0.000 3.243 207 N HA 0.355 5.095 4.740 0.000 0.000 0.280 207 N C 0.175 175.524 175.510 -0.268 0.000 1.545 207 N CA -0.694 52.194 53.050 -0.269 0.000 0.854 207 N CB 0.455 38.881 38.487 -0.103 0.000 1.612 207 N HN 0.336 nan 8.380 nan 0.000 0.577 208 G N -0.489 108.196 108.800 -0.191 0.000 3.272 208 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 208 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 208 G C 0.743 175.585 174.900 -0.097 0.000 1.130 208 G CA 0.583 45.596 45.100 -0.144 0.000 1.657 208 G HN 1.119 nan 8.290 nan 0.000 0.557 209 T N -2.358 112.161 114.554 -0.059 0.000 4.247 209 T HA -0.301 4.049 4.350 0.000 0.000 0.219 209 T C 0.785 175.461 174.700 -0.040 0.000 1.062 209 T CA 1.282 63.363 62.100 -0.030 0.000 1.448 209 T CB -1.024 67.842 68.868 -0.003 0.000 0.814 209 T HN 0.231 nan 8.240 nan 0.000 0.692 210 I N 0.184 120.701 120.570 -0.089 0.000 2.846 210 I HA 0.678 4.848 4.170 0.000 0.000 0.307 210 I C -0.029 176.054 176.117 -0.057 0.000 1.053 210 I CA -1.430 59.817 61.300 -0.089 0.000 1.050 210 I CB 2.080 39.953 38.000 -0.213 0.000 1.239 210 I HN 0.201 nan 8.210 nan 0.000 0.439 211 E N 3.035 123.216 120.200 -0.032 0.000 2.281 211 E HA 0.600 4.950 4.350 0.000 0.000 0.266 211 E C -1.928 174.664 176.600 -0.014 0.000 0.893 211 E CA -0.374 56.018 56.400 -0.015 0.000 0.798 211 E CB 2.208 31.919 29.700 0.017 0.000 1.245 211 E HN 0.379 nan 8.360 nan 0.000 0.410 212 L N 2.388 123.591 121.223 -0.033 0.000 2.309 212 L HA 0.972 5.312 4.340 0.000 0.000 0.261 212 L C -1.189 175.635 176.870 -0.077 0.000 1.021 212 L CA -0.549 54.266 54.840 -0.041 0.000 0.823 212 L CB 2.206 44.236 42.059 -0.048 0.000 1.366 212 L HN 0.656 nan 8.230 nan 0.000 0.423 213 A N 1.723 124.485 122.820 -0.097 0.000 2.605 213 A HA 0.810 5.130 4.320 0.000 0.000 0.294 213 A C -1.418 176.062 177.584 -0.173 0.000 1.062 213 A CA -0.448 51.457 52.037 -0.220 0.000 0.682 213 A CB 1.260 20.094 19.000 -0.277 0.000 1.278 213 A HN 0.723 nan 8.150 nan 0.000 0.410 214 I N -1.704 118.722 120.570 -0.241 0.000 3.322 214 I HA 0.822 4.992 4.170 0.000 0.000 0.313 214 I C -1.378 174.686 176.117 -0.088 0.000 1.129 214 I CA -1.293 59.937 61.300 -0.117 0.000 0.963 214 I CB 2.121 40.068 38.000 -0.088 0.000 1.273 214 I HN 0.377 nan 8.210 nan 0.000 0.473 215 I N 2.120 122.687 120.570 -0.005 0.000 2.540 215 I HA 0.412 4.582 4.170 0.000 0.000 0.280 215 I C 0.177 176.295 176.117 0.001 0.000 1.083 215 I CA -0.157 61.171 61.300 0.047 0.000 1.080 215 I CB 0.995 39.062 38.000 0.112 0.000 1.205 215 I HN 1.009 nan 8.210 nan 0.000 0.459 216 G N 3.928 112.710 108.800 -0.030 0.000 4.765 216 G HA2 0.186 4.146 3.960 0.000 0.000 0.276 216 G HA3 0.186 4.146 3.960 0.000 0.000 0.276 216 G C 0.694 175.540 174.900 -0.090 0.000 0.986 216 G CA -0.291 44.770 45.100 -0.066 0.000 0.755 216 G HN 0.554 nan 8.290 nan 0.000 0.391 217 K N -1.296 119.137 120.400 0.056 0.000 3.445 217 K HA -0.154 4.166 4.320 0.000 0.000 0.316 217 K C 0.895 177.520 176.600 0.042 0.000 1.278 217 K CA 1.353 57.666 56.287 0.043 0.000 0.976 217 K CB -1.196 31.326 32.500 0.036 0.000 1.238 217 K HN 1.792 nan 8.250 nan 0.000 0.430 218 G N -0.648 108.183 108.800 0.052 0.000 2.428 218 G HA2 0.013 3.973 3.960 0.000 0.000 0.681 218 G HA3 0.013 3.973 3.960 0.000 0.000 0.681 218 G C -3.072 171.859 174.900 0.052 0.000 1.340 218 G CA -0.624 44.506 45.100 0.049 0.000 0.915 218 G HN -0.046 nan 8.290 nan 0.000 0.645 219 P HA 0.301 nan 4.420 nan 0.000 0.274 219 P C 0.229 177.567 177.300 0.064 0.000 1.231 219 P CA -0.236 62.898 63.100 0.056 0.000 0.790 219 P CB 1.131 32.868 31.700 0.063 0.000 0.951 220 R N 0.791 121.338 120.500 0.078 0.000 2.334 220 R HA 0.209 4.549 4.340 0.000 0.000 0.212 220 R C 0.428 176.797 176.300 0.114 0.000 0.897 220 R CA -0.091 56.046 56.100 0.061 0.000 1.056 220 R CB 0.000 30.315 30.300 0.024 0.000 1.046 220 R HN 0.457 nan 8.270 nan 0.000 0.513 221 F N 1.860 121.800 119.950 -0.017 0.000 2.405 221 F HA 0.379 4.906 4.527 0.000 0.000 0.355 221 F C -0.278 175.518 175.800 -0.007 0.000 1.121 221 F CA -0.694 57.300 58.000 -0.010 0.000 1.112 221 F CB 0.631 39.623 39.000 -0.014 0.000 1.126 221 F HN -0.319 nan 8.300 nan 0.000 0.481 222 R N 6.365 126.588 120.500 -0.462 0.000 2.575 222 R HA 0.275 4.615 4.340 0.000 0.000 0.293 222 R C -1.260 174.702 176.300 -0.562 0.000 0.983 222 R CA -0.927 54.947 56.100 -0.377 0.000 0.887 222 R CB 1.962 32.164 30.300 -0.164 0.000 1.184 222 R HN 0.737 nan 8.270 nan 0.000 0.445 223 K N 5.125 125.278 120.400 -0.411 0.000 2.172 223 K HA 0.324 4.644 4.320 0.000 0.000 0.276 223 K C -0.533 175.977 176.600 -0.149 0.000 1.013 223 K CA -0.453 55.665 56.287 -0.282 0.000 0.913 223 K CB 0.862 33.293 32.500 -0.115 0.000 1.055 223 K HN 0.507 nan 8.250 nan 0.000 0.461 224 L N 3.659 124.810 121.223 -0.121 0.000 2.326 224 L HA 0.191 4.531 4.340 0.000 0.000 0.278 224 L C 0.852 177.688 176.870 -0.056 0.000 1.092 224 L CA -0.641 54.150 54.840 -0.082 0.000 0.810 224 L CB 1.266 43.278 42.059 -0.078 0.000 1.153 224 L HN 0.810 nan 8.230 nan 0.000 0.439 225 T N -1.459 113.069 114.554 -0.045 0.000 2.828 225 T HA 0.030 4.380 4.350 0.000 0.000 0.290 225 T C 1.233 175.910 174.700 -0.038 0.000 1.019 225 T CA -0.261 61.820 62.100 -0.033 0.000 1.031 225 T CB 1.553 70.406 68.868 -0.025 0.000 1.001 225 T HN 0.617 nan 8.240 nan 0.000 0.531 226 S N 0.231 115.911 115.700 -0.034 0.000 2.372 226 S HA -0.265 4.205 4.470 0.000 0.000 0.227 226 S C 2.074 176.648 174.600 -0.043 0.000 1.044 226 S CA 2.032 60.207 58.200 -0.041 0.000 1.050 226 S CB -0.707 62.474 63.200 -0.032 0.000 0.901 226 S HN 0.835 nan 8.310 nan 0.000 0.447 227 Q N 0.922 120.702 119.800 -0.033 0.000 2.119 227 Q HA 0.003 4.343 4.340 0.000 0.000 0.201 227 Q C 1.855 177.835 176.000 -0.033 0.000 0.972 227 Q CA 1.843 57.628 55.803 -0.030 0.000 0.847 227 Q CB -0.404 28.321 28.738 -0.022 0.000 0.903 227 Q HN 0.691 nan 8.270 nan 0.000 0.433 228 E N -0.596 119.583 120.200 -0.035 0.000 2.333 228 E HA -0.124 4.226 4.350 0.000 0.000 0.198 228 E C 1.544 178.118 176.600 -0.043 0.000 1.007 228 E CA 0.686 57.063 56.400 -0.037 0.000 0.845 228 E CB 0.012 29.688 29.700 -0.040 0.000 0.766 228 E HN 0.463 nan 8.360 nan 0.000 0.507 229 I N 0.869 121.407 120.570 -0.053 0.000 2.364 229 I HA -0.195 3.975 4.170 0.000 0.000 0.241 229 I C 1.925 178.004 176.117 -0.063 0.000 1.082 229 I CA 0.344 61.603 61.300 -0.068 0.000 1.401 229 I CB -0.154 37.787 38.000 -0.098 0.000 1.126 229 I HN 0.025 nan 8.210 nan 0.000 0.429 230 N N 1.200 119.862 118.700 -0.063 0.000 2.060 230 N HA -0.251 4.489 4.740 0.000 0.000 0.195 230 N C 1.327 176.822 175.510 -0.025 0.000 1.028 230 N CA 1.812 54.833 53.050 -0.049 0.000 0.861 230 N CB -0.735 37.727 38.487 -0.042 0.000 1.029 230 N HN 0.290 nan 8.380 nan 0.000 0.428 231 D N 0.127 120.514 120.400 -0.021 0.000 2.280 231 D HA -0.117 4.523 4.640 0.000 0.000 0.206 231 D C 1.886 178.184 176.300 -0.003 0.000 0.988 231 D CA 0.872 54.864 54.000 -0.012 0.000 0.886 231 D CB 0.033 40.824 40.800 -0.016 0.000 0.914 231 D HN 0.347 nan 8.370 nan 0.000 0.473 232 R N -0.822 119.678 120.500 -0.001 0.000 2.146 232 R HA 0.220 4.560 4.340 0.000 0.000 0.206 232 R C 2.271 178.602 176.300 0.052 0.000 1.049 232 R CA -0.032 56.082 56.100 0.023 0.000 1.029 232 R CB -0.019 30.294 30.300 0.023 0.000 0.949 232 R HN 0.169 nan 8.270 nan 0.000 0.471 233 L N 1.354 122.595 121.223 0.030 0.000 2.043 233 L HA -0.198 4.142 4.340 0.000 0.000 0.212 233 L C 1.457 178.366 176.870 0.063 0.000 1.075 233 L CA 1.502 56.371 54.840 0.049 0.000 0.752 233 L CB -0.332 41.732 42.059 0.008 0.000 0.891 233 L HN 0.217 nan 8.230 nan 0.000 0.432 234 E N -0.155 120.070 120.200 0.041 0.000 2.520 234 E HA -0.047 4.303 4.350 0.000 0.000 0.201 234 E C 0.857 177.486 176.600 0.048 0.000 1.122 234 E CA 0.357 56.781 56.400 0.039 0.000 0.896 234 E CB -0.002 29.711 29.700 0.022 0.000 0.891 234 E HN 0.431 nan 8.360 nan 0.000 0.533 235 A N 1.096 123.960 122.820 0.072 0.000 2.749 235 A HA 0.155 4.475 4.320 0.000 0.000 0.299 235 A C 0.293 177.982 177.584 0.173 0.000 1.105 235 A CA -0.467 51.620 52.037 0.083 0.000 0.987 235 A CB 0.248 19.276 19.000 0.046 0.000 1.180 235 A HN 0.125 nan 8.150 nan 0.000 0.528 236 L N 0.000 121.312 121.223 0.148 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.929 54.840 0.148 0.000 0.813 236 L CB 0.000 42.109 42.059 0.083 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502