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 2gre_1_O DATA FIRST_RESID 5 DATA SEQUENCE TKETXELIKE LVSIPSPSGN TAKIINFIEN YVSEWNVETK RNNKGALILT DATA SEQUENCE VKGKNDAQHR LLTAHVDTLG AXVKEIKPDG RLSLSXIGGF RWNSVEGEYC DATA SEQUENCE EIETSSGKTY TGTILXXXXX XXXXXXXXXX XXXXXNIEVR IDERVFSADE DATA SEQUENCE VRELGIEVGD FVSFDPRVQI TESGYIKSRH LDDKVSVAIL LKLIKRLQDE DATA SEQUENCE NVTLPYTTHF LISNNEEIXX XXXXXIPEET VEYLAVDXGA LGDGXXXDEY DATA SEQUENCE TVSICAKDSS GPYHYALRKH LVELAKTNHI EYKVDIYPYY GXXXXXXXRA DATA SEQUENCE GFDVKHALIG AGIDSSHAFE RTHESSIAHT EALVYAYVXS NLIE 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.670 174.700 -0.050 0.000 1.109 5 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 5 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 6 K N 0.347 120.727 120.400 -0.033 0.000 2.550 6 K HA 0.180 4.499 4.320 -0.000 0.000 0.205 6 K C 1.320 177.917 176.600 -0.006 0.000 1.429 6 K CA 0.275 56.544 56.287 -0.030 0.000 0.997 6 K CB 0.509 32.992 32.500 -0.028 0.000 1.328 6 K HN 0.357 nan 8.250 nan 0.000 0.546 7 E N 1.478 121.681 120.200 0.005 0.000 2.153 7 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 7 E C 0.522 177.150 176.600 0.048 0.000 0.988 7 E CA 0.953 57.373 56.400 0.032 0.000 0.811 7 E CB -0.296 29.424 29.700 0.033 0.000 0.746 7 E HN 0.278 nan 8.360 nan 0.000 0.466 11 L N 1.868 123.126 121.223 0.057 0.000 2.131 11 L HA 0.191 4.531 4.340 -0.000 0.000 0.206 11 L C 2.116 178.983 176.870 -0.006 0.000 1.087 11 L CA 1.278 56.147 54.840 0.048 0.000 0.767 11 L CB -0.285 41.804 42.059 0.051 0.000 0.917 11 L HN 0.091 nan 8.230 nan 0.000 0.441 12 I N -0.571 119.995 120.570 -0.008 0.000 2.127 12 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 12 I C 2.564 178.662 176.117 -0.032 0.000 1.075 12 I CA 1.248 62.533 61.300 -0.025 0.000 1.334 12 I CB -0.616 37.374 38.000 -0.016 0.000 1.040 12 I HN 0.235 nan 8.210 nan 0.000 0.405 13 K N 1.207 121.598 120.400 -0.016 0.000 2.034 13 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 13 K C 1.974 178.549 176.600 -0.042 0.000 1.051 13 K CA 2.027 58.305 56.287 -0.015 0.000 0.931 13 K CB -0.242 32.260 32.500 0.003 0.000 0.715 13 K HN 0.412 nan 8.250 nan 0.000 0.446 14 E N 0.411 120.584 120.200 -0.045 0.000 2.038 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 14 E C 2.255 178.708 176.600 -0.245 0.000 1.000 14 E CA 1.352 57.687 56.400 -0.108 0.000 0.803 14 E CB -0.120 29.567 29.700 -0.023 0.000 0.750 14 E HN 0.249 nan 8.360 nan 0.000 0.448 15 L N 0.466 121.561 121.223 -0.214 0.000 1.994 15 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 15 L C 2.484 179.241 176.870 -0.189 0.000 1.071 15 L CA 0.817 55.506 54.840 -0.252 0.000 0.745 15 L CB -0.442 41.526 42.059 -0.153 0.000 0.892 15 L HN 0.070 nan 8.230 nan 0.000 0.431 16 V N -0.826 119.023 119.914 -0.109 0.000 2.828 16 V HA -0.254 3.866 4.120 -0.000 0.000 0.260 16 V C 2.283 178.344 176.094 -0.057 0.000 1.101 16 V CA 1.789 64.058 62.300 -0.053 0.000 1.123 16 V CB -0.328 31.495 31.823 -0.001 0.000 0.704 16 V HN 0.375 nan 8.190 nan 0.000 0.493 17 S N -0.644 114.996 115.700 -0.100 0.000 2.528 17 S HA 0.264 4.734 4.470 -0.000 0.000 0.219 17 S C 0.814 175.334 174.600 -0.133 0.000 0.985 17 S CA 0.084 58.230 58.200 -0.089 0.000 0.914 17 S CB 0.030 63.181 63.200 -0.082 0.000 0.776 17 S HN 0.390 nan 8.310 nan 0.000 0.526 18 I N 4.164 124.611 120.570 -0.206 0.000 2.322 18 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 18 I C -2.651 173.362 176.117 -0.172 0.000 1.060 18 I CA -2.736 58.439 61.300 -0.207 0.000 1.309 18 I CB -0.243 37.583 38.000 -0.290 0.000 1.415 18 I HN -0.136 nan 8.210 nan 0.000 0.492 19 P HA 0.020 nan 4.420 nan 0.000 0.264 19 P C -0.093 177.092 177.300 -0.191 0.000 1.193 19 P CA 0.154 63.156 63.100 -0.164 0.000 0.763 19 P CB 0.466 32.096 31.700 -0.117 0.000 0.810 20 S N 2.634 118.196 115.700 -0.231 0.000 2.486 20 S HA 0.348 4.818 4.470 -0.000 0.000 0.144 20 S C -2.676 171.798 174.600 -0.211 0.000 1.542 20 S CA -1.495 56.578 58.200 -0.211 0.000 1.262 20 S CB 0.517 63.616 63.200 -0.169 0.000 1.462 20 S HN 0.212 nan 8.310 nan 0.000 0.381 21 P HA 0.189 nan 4.420 nan 0.000 0.271 21 P C -0.106 177.143 177.300 -0.084 0.000 1.218 21 P CA 0.104 63.127 63.100 -0.127 0.000 0.780 21 P CB 0.564 32.239 31.700 -0.041 0.000 0.901 22 S N 1.373 117.073 115.700 0.000 0.000 2.626 22 S HA 0.270 4.740 4.470 -0.000 0.000 0.303 22 S C 1.579 176.226 174.600 0.078 0.000 1.256 22 S CA 1.176 59.392 58.200 0.027 0.000 1.069 22 S CB -0.794 62.438 63.200 0.054 0.000 0.807 22 S HN 0.928 nan 8.310 nan 0.000 0.500 23 G N 2.841 111.638 108.800 -0.006 0.000 2.218 23 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 23 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 23 G C -0.045 174.620 174.900 -0.392 0.000 0.994 23 G CA -0.043 45.078 45.100 0.034 0.000 0.637 23 G HN 0.682 nan 8.290 nan 0.000 0.505 24 N N 0.499 118.809 118.700 -0.651 0.000 2.707 24 N HA 0.478 5.218 4.740 -0.000 0.000 0.249 24 N C 0.763 176.038 175.510 -0.391 0.000 1.299 24 N CA 0.573 53.162 53.050 -0.768 0.000 0.769 24 N CB 0.743 38.336 38.487 -1.489 0.000 1.236 24 N HN 0.393 nan 8.380 nan 0.000 0.524 25 T N -2.328 112.085 114.554 -0.235 0.000 3.058 25 T HA 0.307 4.657 4.350 -0.000 0.000 0.278 25 T C 1.638 176.279 174.700 -0.098 0.000 0.974 25 T CA 0.415 62.428 62.100 -0.146 0.000 0.893 25 T CB 0.245 69.057 68.868 -0.094 0.000 1.138 25 T HN 0.138 nan 8.240 nan 0.000 0.529 26 A N 2.844 125.606 122.820 -0.097 0.000 1.896 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 26 A C 2.306 179.866 177.584 -0.040 0.000 1.206 26 A CA 2.242 54.245 52.037 -0.058 0.000 0.647 26 A CB -0.800 18.166 19.000 -0.056 0.000 0.828 26 A HN 0.512 nan 8.150 nan 0.000 0.455 27 K N -1.040 119.326 120.400 -0.057 0.000 2.148 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 27 K C 1.891 178.488 176.600 -0.006 0.000 1.050 27 K CA 1.261 57.529 56.287 -0.033 0.000 0.942 27 K CB -0.203 32.263 32.500 -0.058 0.000 0.724 27 K HN 0.585 nan 8.250 nan 0.000 0.446 28 I N 0.358 120.906 120.570 -0.037 0.000 2.333 28 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 28 I C 1.875 178.041 176.117 0.081 0.000 1.106 28 I CA 0.579 61.869 61.300 -0.017 0.000 1.411 28 I CB 0.050 37.992 38.000 -0.095 0.000 1.082 28 I HN 0.056 nan 8.210 nan 0.000 0.420 29 I N 1.811 122.399 120.570 0.029 0.000 2.087 29 I HA -0.393 3.777 4.170 -0.000 0.000 0.240 29 I C 2.105 178.245 176.117 0.039 0.000 1.054 29 I CA 1.791 63.107 61.300 0.027 0.000 1.311 29 I CB -0.774 37.227 38.000 0.002 0.000 1.024 29 I HN 0.333 nan 8.210 nan 0.000 0.402 30 N N 0.003 118.726 118.700 0.038 0.000 2.061 30 N HA -0.276 4.464 4.740 -0.000 0.000 0.193 30 N C 1.869 177.402 175.510 0.039 0.000 1.030 30 N CA 1.657 54.722 53.050 0.026 0.000 0.856 30 N CB -0.933 37.571 38.487 0.028 0.000 1.023 30 N HN 0.451 nan 8.380 nan 0.000 0.424 31 F N 1.771 121.694 119.950 -0.045 0.000 2.065 31 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 31 F C 2.023 177.802 175.800 -0.034 0.000 1.112 31 F CA 1.427 59.406 58.000 -0.035 0.000 1.212 31 F CB -0.284 38.686 39.000 -0.049 0.000 0.975 31 F HN -0.035 nan 8.300 nan 0.000 0.476 32 I N 0.145 120.738 120.570 0.038 0.000 2.179 32 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 32 I C 2.419 178.436 176.117 -0.166 0.000 1.088 32 I CA 1.857 63.094 61.300 -0.106 0.000 1.357 32 I CB -0.965 37.021 38.000 -0.023 0.000 1.051 32 I HN 0.290 nan 8.210 nan 0.000 0.409 33 E N 1.675 121.809 120.200 -0.111 0.000 2.045 33 E HA -0.323 4.027 4.350 -0.000 0.000 0.212 33 E C 1.962 178.455 176.600 -0.178 0.000 1.039 33 E CA 2.350 58.677 56.400 -0.121 0.000 0.860 33 E CB -0.068 29.590 29.700 -0.070 0.000 0.776 33 E HN 0.322 nan 8.360 nan 0.000 0.467 34 N N -0.609 117.986 118.700 -0.176 0.000 2.036 34 N HA -0.257 4.483 4.740 -0.000 0.000 0.199 34 N C 1.595 176.930 175.510 -0.292 0.000 1.036 34 N CA 1.692 54.617 53.050 -0.210 0.000 0.870 34 N CB -0.774 37.596 38.487 -0.196 0.000 1.055 34 N HN 0.308 nan 8.380 nan 0.000 0.436 35 Y N 0.742 120.717 120.300 -0.542 0.000 2.132 35 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 35 Y C 1.975 177.426 175.900 -0.747 0.000 1.193 35 Y CA 1.906 59.651 58.100 -0.591 0.000 1.157 35 Y CB -0.155 37.917 38.460 -0.647 0.000 0.966 35 Y HN 0.072 nan 8.280 nan 0.000 0.511 36 V N -2.280 117.186 119.914 -0.747 0.000 3.621 36 V HA 0.089 4.209 4.120 -0.000 0.000 0.285 36 V C 1.793 177.396 176.094 -0.817 0.000 1.346 36 V CA 0.775 62.241 62.300 -1.391 0.000 1.104 36 V CB -0.463 30.802 31.823 -0.930 0.000 0.913 36 V HN 0.426 nan 8.190 nan 0.000 0.432 37 S N 0.044 115.467 115.700 -0.462 0.000 2.402 37 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 37 S C 1.734 176.273 174.600 -0.102 0.000 1.021 37 S CA 1.272 59.341 58.200 -0.220 0.000 0.974 37 S CB -0.407 62.695 63.200 -0.162 0.000 0.800 37 S HN 0.652 nan 8.310 nan 0.000 0.484 38 E N 0.041 120.207 120.200 -0.056 0.000 2.285 38 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 38 E C -0.024 176.712 176.600 0.227 0.000 0.997 38 E CA 0.058 56.510 56.400 0.086 0.000 0.845 38 E CB -0.022 29.732 29.700 0.090 0.000 0.782 38 E HN 0.604 nan 8.360 nan 0.000 0.491 39 W N 1.615 122.869 121.300 -0.076 0.000 2.042 39 W HA -0.004 4.656 4.660 -0.000 0.000 0.358 39 W C 1.416 177.906 176.519 -0.049 0.000 1.325 39 W CA -0.331 56.975 57.345 -0.066 0.000 1.311 39 W CB -0.492 28.926 29.460 -0.070 0.000 1.210 39 W HN -0.015 nan 8.180 nan 0.000 0.620 40 N N -0.212 118.609 118.700 0.202 0.000 2.412 40 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 40 N C 0.004 175.573 175.510 0.099 0.000 1.101 40 N CA 0.041 53.152 53.050 0.103 0.000 0.881 40 N CB -0.212 38.302 38.487 0.045 0.000 0.969 40 N HN 0.144 nan 8.380 nan 0.000 0.459 41 V N 0.895 120.898 119.914 0.149 0.000 2.539 41 V HA -0.081 4.038 4.120 -0.000 0.000 0.300 41 V C 0.665 176.800 176.094 0.069 0.000 1.019 41 V CA -0.462 61.902 62.300 0.107 0.000 1.160 41 V CB -0.106 31.788 31.823 0.118 0.000 0.901 41 V HN 0.270 nan 8.190 nan 0.000 0.481 42 E N 3.612 123.850 120.200 0.063 0.000 2.417 42 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 42 E C -0.221 176.414 176.600 0.058 0.000 1.000 42 E CA -0.053 56.380 56.400 0.055 0.000 0.919 42 E CB 0.589 30.325 29.700 0.060 0.000 0.955 42 E HN 0.863 nan 8.360 nan 0.000 0.455 43 T N 4.781 119.357 114.554 0.037 0.000 2.829 43 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 43 T C -0.825 173.892 174.700 0.029 0.000 0.999 43 T CA -0.596 61.519 62.100 0.026 0.000 0.983 43 T CB 1.297 70.158 68.868 -0.012 0.000 0.968 43 T HN 0.460 nan 8.240 nan 0.000 0.446 44 K N 1.897 122.319 120.400 0.037 0.000 2.399 44 K HA 0.697 5.017 4.320 -0.000 0.000 0.260 44 K C -1.158 175.458 176.600 0.027 0.000 1.049 44 K CA -0.955 55.352 56.287 0.034 0.000 0.890 44 K CB 1.841 34.369 32.500 0.047 0.000 1.430 44 K HN 0.365 nan 8.250 nan 0.000 0.459 45 R N 1.364 121.878 120.500 0.023 0.000 2.604 45 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 45 R C -0.948 175.365 176.300 0.022 0.000 1.020 45 R CA -0.645 55.467 56.100 0.020 0.000 0.899 45 R CB 1.714 32.022 30.300 0.012 0.000 1.205 45 R HN 0.772 nan 8.270 nan 0.000 0.450 46 N N 0.964 119.679 118.700 0.024 0.000 2.371 46 N HA -0.003 4.737 4.740 -0.000 0.000 0.243 46 N C 0.730 176.253 175.510 0.022 0.000 1.287 46 N CA -0.021 53.044 53.050 0.026 0.000 0.911 46 N CB 0.690 39.195 38.487 0.031 0.000 1.142 46 N HN 0.505 nan 8.380 nan 0.000 0.451 47 N N 1.019 119.733 118.700 0.023 0.000 2.223 47 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 47 N C 0.836 176.358 175.510 0.021 0.000 1.016 47 N CA 1.256 54.319 53.050 0.021 0.000 0.863 47 N CB 0.144 38.644 38.487 0.022 0.000 0.983 47 N HN 0.438 nan 8.380 nan 0.000 0.429 48 K N -0.330 120.085 120.400 0.025 0.000 2.296 48 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 48 K C 1.205 177.816 176.600 0.018 0.000 1.048 48 K CA 0.765 57.066 56.287 0.025 0.000 0.966 48 K CB 0.296 32.815 32.500 0.033 0.000 0.754 48 K HN 0.246 nan 8.250 nan 0.000 0.466 49 G N 0.113 108.923 108.800 0.017 0.000 2.192 49 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 49 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 49 G C 0.094 175.003 174.900 0.015 0.000 0.999 49 G CA -0.206 44.900 45.100 0.010 0.000 0.659 49 G HN 0.436 nan 8.290 nan 0.000 0.503 50 A N 0.036 122.871 122.820 0.025 0.000 2.304 50 A HA 0.809 5.129 4.320 -0.000 0.000 0.271 50 A C 0.309 177.911 177.584 0.031 0.000 1.091 50 A CA -0.131 51.926 52.037 0.032 0.000 0.812 50 A CB 0.552 19.579 19.000 0.045 0.000 1.056 50 A HN 0.775 nan 8.150 nan 0.000 0.489 51 L N 1.576 122.820 121.223 0.035 0.000 2.282 51 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 51 L C -0.636 176.268 176.870 0.057 0.000 1.033 51 L CA -0.150 54.711 54.840 0.036 0.000 0.807 51 L CB 1.269 43.341 42.059 0.022 0.000 1.209 51 L HN 0.557 nan 8.230 nan 0.000 0.423 52 I N 4.482 125.091 120.570 0.064 0.000 2.321 52 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 52 I C -0.788 175.406 176.117 0.128 0.000 0.998 52 I CA -0.539 60.819 61.300 0.096 0.000 1.227 52 I CB 1.535 39.585 38.000 0.082 0.000 1.368 52 I HN 0.316 nan 8.210 nan 0.000 0.466 53 L N 6.570 127.905 121.223 0.188 0.000 2.325 53 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 53 L C -0.219 176.838 176.870 0.313 0.000 1.004 53 L CA -0.005 54.951 54.840 0.194 0.000 0.823 53 L CB 1.891 44.032 42.059 0.137 0.000 1.236 53 L HN 0.454 nan 8.230 nan 0.000 0.415 54 T N 2.914 117.600 114.554 0.219 0.000 2.840 54 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 54 T C -0.620 174.146 174.700 0.110 0.000 0.991 54 T CA -0.466 61.741 62.100 0.177 0.000 0.964 54 T CB 1.483 70.448 68.868 0.163 0.000 0.954 54 T HN 0.132 nan 8.240 nan 0.000 0.438 55 V N 4.084 124.067 119.914 0.114 0.000 2.334 55 V HA 0.400 4.520 4.120 -0.000 0.000 0.281 55 V C 0.106 176.182 176.094 -0.029 0.000 1.016 55 V CA -1.147 61.188 62.300 0.059 0.000 0.832 55 V CB 1.210 33.092 31.823 0.098 0.000 0.999 55 V HN 0.611 nan 8.190 nan 0.000 0.439 56 K N 3.308 123.680 120.400 -0.047 0.000 2.448 56 K HA 0.502 4.821 4.320 -0.000 0.000 0.278 56 K C 0.519 177.064 176.600 -0.091 0.000 1.009 56 K CA 0.489 56.723 56.287 -0.088 0.000 0.995 56 K CB 0.702 33.173 32.500 -0.048 0.000 0.917 56 K HN 0.918 nan 8.250 nan 0.000 0.481 57 G N 1.235 109.956 108.800 -0.132 0.000 2.568 57 G HA2 0.282 4.242 3.960 -0.000 0.000 0.313 57 G HA3 0.282 4.242 3.960 -0.000 0.000 0.313 57 G C 0.416 175.241 174.900 -0.125 0.000 1.227 57 G CA -0.644 44.381 45.100 -0.125 0.000 0.979 57 G HN 0.542 nan 8.290 nan 0.000 0.486 58 K N 0.218 120.532 120.400 -0.144 0.000 2.020 58 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 58 K C 1.055 177.590 176.600 -0.108 0.000 1.050 58 K CA 1.481 57.692 56.287 -0.127 0.000 0.929 58 K CB -0.102 32.306 32.500 -0.154 0.000 0.714 58 K HN 0.397 nan 8.250 nan 0.000 0.443 59 N N 1.223 119.831 118.700 -0.152 0.000 2.415 59 N HA -0.031 4.709 4.740 -0.000 0.000 0.250 59 N C -1.014 174.515 175.510 0.032 0.000 1.127 59 N CA 0.137 53.157 53.050 -0.048 0.000 0.945 59 N CB 0.949 39.397 38.487 -0.065 0.000 1.196 59 N HN 0.319 nan 8.380 nan 0.000 0.499 60 D N 2.190 122.627 120.400 0.061 0.000 2.388 60 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 60 D C 0.982 177.523 176.300 0.402 0.000 1.133 60 D CA 0.018 54.095 54.000 0.128 0.000 0.831 60 D CB 0.429 41.274 40.800 0.076 0.000 0.962 60 D HN 0.544 nan 8.370 nan 0.000 0.502 61 A N -0.480 122.512 122.820 0.287 0.000 1.973 61 A HA 0.229 4.549 4.320 -0.000 0.000 0.210 61 A C 0.832 178.536 177.584 0.199 0.000 1.200 61 A CA 0.275 52.431 52.037 0.198 0.000 0.707 61 A CB 0.221 19.291 19.000 0.117 0.000 0.862 61 A HN 0.260 nan 8.150 nan 0.000 0.461 62 Q N -0.087 119.907 119.800 0.323 0.000 2.337 62 Q HA 0.545 4.885 4.340 -0.000 0.000 0.266 62 Q C -1.385 174.874 176.000 0.431 0.000 1.023 62 Q CA -0.313 55.639 55.803 0.248 0.000 0.829 62 Q CB 1.952 30.753 28.738 0.104 0.000 1.306 62 Q HN 0.684 nan 8.270 nan 0.000 0.449 63 H N 0.603 119.686 119.070 0.021 0.000 2.747 63 H HA 0.551 5.106 4.556 -0.000 0.000 0.371 63 H C -0.862 174.454 175.328 -0.019 0.000 1.161 63 H CA -1.108 54.972 56.048 0.053 0.000 1.167 63 H CB 2.263 32.153 29.762 0.214 0.000 1.732 63 H HN 0.285 nan 8.280 nan 0.000 0.544 64 R N 1.530 122.066 120.500 0.060 0.000 2.532 64 R HA 0.432 4.772 4.340 -0.000 0.000 0.295 64 R C -1.552 174.751 176.300 0.005 0.000 0.968 64 R CA -0.662 55.425 56.100 -0.021 0.000 0.916 64 R CB 1.011 31.235 30.300 -0.127 0.000 1.124 64 R HN 0.491 nan 8.270 nan 0.000 0.463 65 L N 4.834 126.032 121.223 -0.041 0.000 2.349 65 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 65 L C -1.620 175.062 176.870 -0.314 0.000 0.996 65 L CA -0.928 53.796 54.840 -0.193 0.000 0.825 65 L CB 1.196 43.090 42.059 -0.275 0.000 1.243 65 L HN 0.526 nan 8.230 nan 0.000 0.412 66 L N 4.138 125.135 121.223 -0.376 0.000 2.309 66 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 66 L C 0.215 176.957 176.870 -0.214 0.000 1.036 66 L CA 0.115 54.789 54.840 -0.276 0.000 0.806 66 L CB 1.871 43.799 42.059 -0.219 0.000 1.220 66 L HN 0.546 nan 8.230 nan 0.000 0.429 67 T N 2.023 116.488 114.554 -0.148 0.000 2.900 67 T HA 0.935 5.285 4.350 -0.000 0.000 0.295 67 T C -1.204 173.540 174.700 0.073 0.000 1.044 67 T CA -0.263 61.814 62.100 -0.038 0.000 0.995 67 T CB 1.475 70.297 68.868 -0.075 0.000 1.072 67 T HN 0.811 nan 8.240 nan 0.000 0.473 68 A N 2.955 125.836 122.820 0.102 0.000 2.587 68 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 68 A C -1.140 176.522 177.584 0.129 0.000 1.087 68 A CA -0.892 51.207 52.037 0.104 0.000 0.692 68 A CB 1.070 20.100 19.000 0.050 0.000 1.291 68 A HN 1.189 nan 8.150 nan 0.000 0.407 69 H N -1.422 117.681 119.070 0.055 0.000 2.573 69 H HA 0.671 5.227 4.556 -0.000 0.000 0.351 69 H C 0.330 175.670 175.328 0.020 0.000 1.163 69 H CA -0.465 55.608 56.048 0.042 0.000 1.205 69 H CB 1.478 31.270 29.762 0.050 0.000 1.605 69 H HN 0.604 nan 8.280 nan 0.000 0.525 70 V N -1.966 117.989 119.914 0.068 0.000 3.621 70 V HA 0.069 4.189 4.120 -0.000 0.000 0.263 70 V C 0.359 176.456 176.094 0.006 0.000 1.272 70 V CA 0.079 62.370 62.300 -0.014 0.000 1.080 70 V CB -0.310 31.501 31.823 -0.020 0.000 0.816 70 V HN 0.886 nan 8.190 nan 0.000 0.451 71 D N 2.670 123.131 120.400 0.102 0.000 2.372 71 D HA 0.322 4.962 4.640 -0.000 0.000 0.243 71 D C 0.344 176.701 176.300 0.095 0.000 1.121 71 D CA 0.827 54.864 54.000 0.061 0.000 0.898 71 D CB 1.578 42.414 40.800 0.059 0.000 1.202 71 D HN 0.520 nan 8.370 nan 0.000 0.428 72 T N -1.792 112.750 114.554 -0.019 0.000 2.910 72 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 72 T C 0.676 175.377 174.700 0.002 0.000 1.050 72 T CA -1.102 60.980 62.100 -0.029 0.000 1.011 72 T CB 0.594 69.270 68.868 -0.320 0.000 1.195 72 T HN 0.340 nan 8.240 nan 0.000 0.540 73 L N 0.635 121.901 121.223 0.072 0.000 2.479 73 L HA 0.592 4.932 4.340 -0.000 0.000 0.270 73 L C 1.244 178.126 176.870 0.020 0.000 1.236 73 L CA 0.350 55.240 54.840 0.084 0.000 0.823 73 L CB -0.333 41.702 42.059 -0.041 0.000 1.098 73 L HN 1.208 nan 8.230 nan 0.000 0.500 74 G N -0.575 108.238 108.800 0.022 0.000 2.335 74 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 74 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 74 G C -2.065 172.805 174.900 -0.050 0.000 1.261 74 G CA 0.096 44.987 45.100 -0.348 0.000 0.871 74 G HN 0.921 nan 8.290 nan 0.000 0.491 78 K N 2.278 122.662 120.400 -0.027 0.000 2.352 78 K HA 0.470 4.790 4.320 -0.000 0.000 0.194 78 K C 0.431 177.013 176.600 -0.030 0.000 1.038 78 K CA 0.286 56.556 56.287 -0.030 0.000 1.023 78 K CB 1.546 34.033 32.500 -0.021 0.000 0.840 78 K HN 0.617 nan 8.250 nan 0.000 0.519 79 E N 0.846 121.028 120.200 -0.030 0.000 2.400 79 E HA 0.186 4.536 4.350 -0.000 0.000 0.285 79 E C -1.475 175.107 176.600 -0.029 0.000 1.005 79 E CA -0.661 55.722 56.400 -0.029 0.000 0.816 79 E CB 1.547 31.229 29.700 -0.030 0.000 1.220 79 E HN 0.080 nan 8.360 nan 0.000 0.426 80 I N 3.470 124.023 120.570 -0.028 0.000 2.297 80 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 80 I C 0.204 176.306 176.117 -0.025 0.000 1.033 80 I CA -0.561 60.721 61.300 -0.030 0.000 1.253 80 I CB 0.519 38.500 38.000 -0.032 0.000 1.396 80 I HN 0.331 nan 8.210 nan 0.000 0.476 81 K N 7.185 127.570 120.400 -0.024 0.000 2.219 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.258 81 K C -1.454 175.139 176.600 -0.011 0.000 1.008 81 K CA -0.984 55.291 56.287 -0.019 0.000 0.928 81 K CB 0.344 32.833 32.500 -0.019 0.000 0.983 81 K HN 0.247 nan 8.250 nan 0.000 0.484 82 P HA -0.211 nan 4.420 nan 0.000 0.216 82 P C 0.452 177.761 177.300 0.015 0.000 1.150 82 P CA 1.345 64.447 63.100 0.003 0.000 0.837 82 P CB 0.065 31.767 31.700 0.003 0.000 0.786 83 D N -1.678 118.733 120.400 0.018 0.000 2.350 83 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 83 D C 1.540 177.871 176.300 0.052 0.000 0.968 83 D CA 1.477 55.501 54.000 0.039 0.000 0.894 83 D CB -0.676 40.142 40.800 0.030 0.000 0.909 83 D HN 0.305 nan 8.370 nan 0.000 0.520 84 G N -0.139 108.670 108.800 0.015 0.000 2.428 84 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.199 84 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.199 84 G C 0.409 175.288 174.900 -0.035 0.000 1.005 84 G CA -0.117 44.973 45.100 -0.017 0.000 0.671 84 G HN 0.461 nan 8.290 nan 0.000 0.485 85 R N 0.327 120.819 120.500 -0.014 0.000 2.694 85 R HA 0.636 4.976 4.340 -0.000 0.000 0.268 85 R C -0.125 176.160 176.300 -0.025 0.000 1.061 85 R CA -0.086 56.005 56.100 -0.016 0.000 1.133 85 R CB 0.200 30.497 30.300 -0.005 0.000 1.020 85 R HN 0.142 nan 8.270 nan 0.000 0.475 86 L N 1.072 122.282 121.223 -0.022 0.000 2.317 86 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 86 L C 0.134 176.988 176.870 -0.026 0.000 1.024 86 L CA 0.124 54.951 54.840 -0.022 0.000 0.810 86 L CB 1.642 43.694 42.059 -0.012 0.000 1.240 86 L HN 0.568 nan 8.230 nan 0.000 0.427 87 S N 2.532 118.210 115.700 -0.037 0.000 2.585 87 S HA 0.788 5.258 4.470 -0.000 0.000 0.277 87 S C -0.476 174.096 174.600 -0.048 0.000 1.241 87 S CA -0.440 57.725 58.200 -0.059 0.000 1.041 87 S CB 0.454 63.619 63.200 -0.059 0.000 0.987 87 S HN 0.414 nan 8.310 nan 0.000 0.512 88 L N 2.362 123.534 121.223 -0.084 0.000 2.354 88 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 88 L C 0.230 177.126 176.870 0.043 0.000 1.005 88 L CA -0.568 54.267 54.840 -0.008 0.000 0.819 88 L CB 2.142 44.231 42.059 0.051 0.000 1.311 88 L HN 0.519 nan 8.230 nan 0.000 0.423 92 G N 3.854 112.698 108.800 0.073 0.000 2.728 92 G HA2 0.141 4.101 3.960 -0.000 0.000 0.294 92 G HA3 0.141 4.101 3.960 -0.000 0.000 0.294 92 G C -0.214 174.660 174.900 -0.043 0.000 1.342 92 G CA -0.330 44.799 45.100 0.049 0.000 0.866 92 G HN 1.210 nan 8.290 nan 0.000 0.534 93 G N 0.073 108.821 108.800 -0.086 0.000 2.716 93 G HA2 0.839 4.799 3.960 -0.000 0.000 0.333 93 G HA3 0.839 4.799 3.960 -0.000 0.000 0.333 93 G C -0.193 174.596 174.900 -0.184 0.000 1.168 93 G CA 0.425 45.405 45.100 -0.199 0.000 1.064 93 G HN 1.556 nan 8.290 nan 0.000 0.479 94 F N 0.317 120.063 119.950 -0.339 0.000 2.953 94 F HA 0.794 5.321 4.527 -0.000 0.000 0.360 94 F C -0.215 175.402 175.800 -0.305 0.000 1.249 94 F CA -2.089 55.723 58.000 -0.312 0.000 1.063 94 F CB 1.311 40.122 39.000 -0.314 0.000 1.500 94 F HN 0.217 nan 8.300 nan 0.000 0.517 95 R N -0.312 120.151 120.500 -0.063 0.000 2.534 95 R HA 0.256 4.596 4.340 -0.000 0.000 0.301 95 R C -0.358 175.946 176.300 0.006 0.000 0.961 95 R CA -0.709 55.314 56.100 -0.129 0.000 0.871 95 R CB 1.255 31.543 30.300 -0.021 0.000 1.170 95 R HN 0.908 nan 8.270 nan 0.000 0.446 96 W N 2.462 123.745 121.300 -0.028 0.000 2.338 96 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 96 W C 1.771 178.327 176.519 0.061 0.000 1.212 96 W CA 0.514 57.889 57.345 0.051 0.000 1.264 96 W CB -0.115 29.341 29.460 -0.007 0.000 1.142 96 W HN 0.669 nan 8.180 nan 0.000 0.512 97 N N 0.508 119.361 118.700 0.256 0.000 2.150 97 N HA -0.318 4.422 4.740 -0.000 0.000 0.196 97 N C 1.739 177.343 175.510 0.157 0.000 0.982 97 N CA 2.836 55.988 53.050 0.169 0.000 0.896 97 N CB -1.488 37.077 38.487 0.129 0.000 1.077 97 N HN 0.196 nan 8.380 nan 0.000 0.621 98 S N -0.068 115.700 115.700 0.114 0.000 2.512 98 S HA -0.132 4.338 4.470 -0.000 0.000 0.253 98 S C 1.602 176.132 174.600 -0.117 0.000 0.984 98 S CA 1.520 59.717 58.200 -0.004 0.000 0.962 98 S CB -0.537 62.528 63.200 -0.225 0.000 0.747 98 S HN 0.353 nan 8.310 nan 0.000 0.525 99 V N -2.532 117.358 119.914 -0.040 0.000 3.398 99 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 99 V C 0.177 176.268 176.094 -0.005 0.000 1.496 99 V CA -0.244 61.954 62.300 -0.170 0.000 1.044 99 V CB -0.586 30.892 31.823 -0.576 0.000 0.880 99 V HN 0.394 nan 8.190 nan 0.000 0.443 100 E N 1.622 121.874 120.200 0.085 0.000 2.480 100 E HA 0.362 4.712 4.350 -0.000 0.000 0.258 100 E C 1.395 178.029 176.600 0.058 0.000 0.984 100 E CA 1.323 57.774 56.400 0.085 0.000 0.930 100 E CB -0.000 29.750 29.700 0.083 0.000 0.936 100 E HN 0.971 nan 8.360 nan 0.000 0.466 101 G N 3.382 112.221 108.800 0.066 0.000 2.199 101 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 101 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 101 G C 0.204 175.119 174.900 0.024 0.000 0.982 101 G CA 0.282 45.417 45.100 0.059 0.000 0.632 101 G HN 0.623 nan 8.290 nan 0.000 0.529 102 E N 0.617 120.826 120.200 0.014 0.000 2.398 102 E HA 0.458 4.808 4.350 -0.000 0.000 0.263 102 E C 0.437 177.141 176.600 0.173 0.000 1.046 102 E CA -0.384 56.004 56.400 -0.020 0.000 0.908 102 E CB -0.031 29.634 29.700 -0.059 0.000 0.963 102 E HN 0.403 nan 8.360 nan 0.000 0.431 103 Y N 2.257 122.623 120.300 0.110 0.000 2.326 103 Y HA 0.274 4.824 4.550 -0.000 0.000 0.333 103 Y C 0.749 176.755 175.900 0.177 0.000 1.240 103 Y CA -1.009 57.164 58.100 0.123 0.000 1.365 103 Y CB 0.636 39.152 38.460 0.094 0.000 1.289 103 Y HN 0.583 nan 8.280 nan 0.000 0.548 104 C N 0.081 119.586 119.300 0.343 0.000 3.285 104 C HA 0.724 5.184 4.460 -0.000 0.000 0.320 104 C C -0.947 174.148 174.990 0.175 0.000 1.411 104 C CA -1.005 58.178 59.018 0.275 0.000 1.429 104 C CB 1.653 29.582 27.740 0.316 0.000 1.812 104 C HN 0.894 nan 8.230 nan 0.000 0.454 105 E N -0.040 120.237 120.200 0.128 0.000 2.266 105 E HA 0.774 5.124 4.350 -0.000 0.000 0.268 105 E C -1.567 175.090 176.600 0.095 0.000 0.879 105 E CA -0.630 55.828 56.400 0.097 0.000 0.762 105 E CB 1.717 31.454 29.700 0.062 0.000 1.199 105 E HN 0.649 nan 8.360 nan 0.000 0.422 106 I N 2.459 123.103 120.570 0.124 0.000 2.406 106 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 106 I C -0.197 176.003 176.117 0.138 0.000 0.999 106 I CA -0.524 60.859 61.300 0.139 0.000 1.124 106 I CB 1.782 39.879 38.000 0.161 0.000 1.289 106 I HN 0.396 nan 8.210 nan 0.000 0.441 107 E N 4.440 124.712 120.200 0.120 0.000 2.151 107 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 107 E C -0.951 175.722 176.600 0.122 0.000 0.936 107 E CA -0.485 55.974 56.400 0.098 0.000 0.777 107 E CB 1.403 31.150 29.700 0.077 0.000 1.108 107 E HN 0.558 nan 8.360 nan 0.000 0.401 108 T N 2.235 116.849 114.554 0.100 0.000 2.918 108 T HA 0.032 4.382 4.350 -0.000 0.000 0.283 108 T C 1.286 176.035 174.700 0.081 0.000 1.001 108 T CA -0.424 61.740 62.100 0.108 0.000 1.041 108 T CB 1.515 70.458 68.868 0.124 0.000 1.028 108 T HN 0.438 nan 8.240 nan 0.000 0.511 109 S N 1.159 116.905 115.700 0.076 0.000 2.423 109 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 109 S C 1.942 176.570 174.600 0.046 0.000 1.028 109 S CA 1.706 59.945 58.200 0.065 0.000 1.000 109 S CB -0.311 62.921 63.200 0.053 0.000 0.797 109 S HN 0.818 nan 8.310 nan 0.000 0.487 110 S N -1.147 114.577 115.700 0.039 0.000 2.557 110 S HA 0.501 4.971 4.470 -0.000 0.000 0.223 110 S C 1.280 175.884 174.600 0.006 0.000 0.969 110 S CA 0.546 58.759 58.200 0.022 0.000 0.927 110 S CB 0.582 63.796 63.200 0.023 0.000 0.806 110 S HN 0.763 nan 8.310 nan 0.000 0.489 111 G N 1.247 110.050 108.800 0.005 0.000 2.194 111 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 111 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 111 G C -0.009 174.858 174.900 -0.055 0.000 0.987 111 G CA -0.038 45.050 45.100 -0.019 0.000 0.635 111 G HN 0.569 nan 8.290 nan 0.000 0.520 112 K N 1.965 122.322 120.400 -0.072 0.000 2.368 112 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 112 K C 0.750 177.193 176.600 -0.262 0.000 1.035 112 K CA 0.703 56.874 56.287 -0.194 0.000 0.973 112 K CB 0.350 32.722 32.500 -0.214 0.000 0.957 112 K HN 0.387 nan 8.250 nan 0.000 0.474 113 T N 0.665 115.002 114.554 -0.362 0.000 2.888 113 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 113 T C -0.887 173.539 174.700 -0.458 0.000 1.017 113 T CA -0.663 61.279 62.100 -0.264 0.000 1.022 113 T CB 0.675 69.466 68.868 -0.128 0.000 1.013 113 T HN 0.422 nan 8.240 nan 0.000 0.465 114 Y N -0.003 120.298 120.300 0.003 0.000 2.553 114 Y HA 0.578 5.128 4.550 -0.000 0.000 0.347 114 Y C 0.760 176.661 175.900 0.001 0.000 1.019 114 Y CA -1.093 57.004 58.100 -0.005 0.000 1.032 114 Y CB 2.331 40.784 38.460 -0.011 0.000 1.284 114 Y HN 1.002 nan 8.280 nan 0.000 0.466 115 T N -0.998 113.655 114.554 0.165 0.000 2.934 115 T HA 0.910 5.260 4.350 -0.000 0.000 0.283 115 T C 0.079 174.818 174.700 0.065 0.000 1.005 115 T CA -0.207 61.942 62.100 0.083 0.000 1.041 115 T CB 1.638 70.513 68.868 0.012 0.000 1.042 115 T HN 1.016 nan 8.240 nan 0.000 0.505 116 G N 0.130 108.966 108.800 0.061 0.000 2.663 116 G HA2 0.632 4.591 3.960 -0.000 0.000 0.299 116 G HA3 0.632 4.591 3.960 -0.000 0.000 0.299 116 G C -1.417 173.552 174.900 0.114 0.000 1.372 116 G CA -0.896 44.244 45.100 0.067 0.000 0.781 116 G HN 0.897 nan 8.290 nan 0.000 0.491 117 T N 0.919 115.558 114.554 0.141 0.000 2.971 117 T HA 0.456 4.806 4.350 -0.000 0.000 0.304 117 T C -0.318 174.490 174.700 0.180 0.000 1.038 117 T CA -0.472 61.763 62.100 0.224 0.000 1.007 117 T CB 1.559 70.562 68.868 0.225 0.000 1.055 117 T HN 0.432 nan 8.240 nan 0.000 0.451 118 I N 3.845 124.539 120.570 0.207 0.000 2.588 118 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 118 I C 0.136 176.322 176.117 0.116 0.000 1.119 118 I CA -0.083 61.322 61.300 0.174 0.000 1.419 118 I CB -0.229 37.898 38.000 0.211 0.000 1.394 118 I HN 0.586 nan 8.210 nan 0.000 0.562 141 I N -1.286 119.078 120.570 -0.344 0.000 2.562 141 I HA 0.816 4.986 4.170 -0.000 0.000 0.301 141 I C 0.251 176.235 176.117 -0.222 0.000 1.003 141 I CA -1.412 59.711 61.300 -0.294 0.000 1.127 141 I CB 1.626 39.362 38.000 -0.439 0.000 1.304 141 I HN 0.440 nan 8.210 nan 0.000 0.446 142 E N 3.541 123.679 120.200 -0.102 0.000 2.431 142 E HA 0.802 5.152 4.350 -0.000 0.000 0.268 142 E C -1.533 175.075 176.600 0.014 0.000 0.953 142 E CA -1.127 55.242 56.400 -0.051 0.000 0.810 142 E CB 2.138 31.814 29.700 -0.040 0.000 1.369 142 E HN 0.341 nan 8.360 nan 0.000 0.440 143 V N 0.889 120.819 119.914 0.027 0.000 2.459 143 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 143 V C 0.012 176.126 176.094 0.034 0.000 1.029 143 V CA -0.822 61.513 62.300 0.058 0.000 0.874 143 V CB 1.277 33.142 31.823 0.070 0.000 0.985 143 V HN 0.580 nan 8.190 nan 0.000 0.438 144 R N 5.010 125.538 120.500 0.046 0.000 2.230 144 R HA 0.472 4.812 4.340 -0.000 0.000 0.337 144 R C -0.615 175.693 176.300 0.014 0.000 1.063 144 R CA -0.464 55.652 56.100 0.027 0.000 0.935 144 R CB 0.411 30.736 30.300 0.041 0.000 1.121 144 R HN 0.713 nan 8.270 nan 0.000 0.486 145 I N 3.423 123.981 120.570 -0.021 0.000 2.588 145 I HA -0.021 4.149 4.170 -0.000 0.000 0.283 145 I C 0.316 176.401 176.117 -0.052 0.000 1.119 145 I CA 0.153 61.426 61.300 -0.045 0.000 1.419 145 I CB 0.695 38.627 38.000 -0.114 0.000 1.394 145 I HN 0.343 nan 8.210 nan 0.000 0.562 146 D N 6.226 126.606 120.400 -0.033 0.000 2.713 146 D HA 0.273 4.913 4.640 -0.000 0.000 0.229 146 D C -0.215 176.064 176.300 -0.035 0.000 1.136 146 D CA 0.355 54.336 54.000 -0.032 0.000 1.010 146 D CB 0.153 40.933 40.800 -0.033 0.000 1.084 146 D HN 0.419 nan 8.370 nan 0.000 0.495 147 E N 0.124 120.274 120.200 -0.085 0.000 2.381 147 E HA 0.167 4.516 4.350 -0.000 0.000 0.286 147 E C -0.856 175.617 176.600 -0.211 0.000 0.960 147 E CA -0.710 55.616 56.400 -0.123 0.000 0.793 147 E CB 1.283 30.873 29.700 -0.184 0.000 1.225 147 E HN -0.113 nan 8.360 nan 0.000 0.420 148 R N 2.525 122.897 120.500 -0.214 0.000 3.641 148 R HA 0.267 4.607 4.340 -0.000 0.000 0.189 148 R C -0.628 175.195 176.300 -0.795 0.000 1.706 148 R CA 0.042 55.925 56.100 -0.361 0.000 1.311 148 R CB -0.814 29.422 30.300 -0.106 0.000 1.330 148 R HN 0.267 nan 8.270 nan 0.000 0.727 149 V N -0.384 118.915 119.914 -1.024 0.000 2.789 149 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 149 V C -0.376 175.108 176.094 -1.016 0.000 1.073 149 V CA -0.879 60.865 62.300 -0.926 0.000 0.921 149 V CB 1.702 33.266 31.823 -0.432 0.000 1.009 149 V HN 0.365 nan 8.190 nan 0.000 0.426 150 F N 2.210 122.140 119.950 -0.032 0.000 2.815 150 F HA 0.611 5.138 4.527 -0.000 0.000 0.323 150 F C 0.741 176.526 175.800 -0.025 0.000 1.151 150 F CA 0.239 58.224 58.000 -0.026 0.000 1.191 150 F CB 0.796 39.784 39.000 -0.019 0.000 1.069 150 F HN 0.834 nan 8.300 nan 0.000 0.514 151 S N -0.961 114.769 115.700 0.049 0.000 2.636 151 S HA 0.741 5.210 4.470 -0.000 0.000 0.268 151 S C 0.541 175.131 174.600 -0.016 0.000 1.159 151 S CA -0.330 57.888 58.200 0.031 0.000 0.815 151 S CB 1.201 64.427 63.200 0.043 0.000 1.130 151 S HN 0.009 nan 8.310 nan 0.000 0.471 152 A N 1.048 123.861 122.820 -0.013 0.000 1.865 152 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 152 A C 1.687 179.251 177.584 -0.033 0.000 1.191 152 A CA 2.152 54.173 52.037 -0.026 0.000 0.623 152 A CB -1.359 17.631 19.000 -0.017 0.000 0.826 152 A HN 0.857 nan 8.150 nan 0.000 0.444 153 D N -0.416 119.971 120.400 -0.022 0.000 2.123 153 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 153 D C 1.915 178.193 176.300 -0.036 0.000 0.992 153 D CA 1.474 55.461 54.000 -0.022 0.000 0.833 153 D CB -0.380 40.414 40.800 -0.010 0.000 0.954 153 D HN 0.654 nan 8.370 nan 0.000 0.455 154 E N 0.054 120.227 120.200 -0.046 0.000 2.153 154 E HA -0.109 4.240 4.350 -0.000 0.000 0.194 154 E C 2.231 178.761 176.600 -0.116 0.000 0.988 154 E CA 0.439 56.793 56.400 -0.077 0.000 0.811 154 E CB 0.242 29.885 29.700 -0.095 0.000 0.746 154 E HN 0.100 nan 8.360 nan 0.000 0.466 155 V N 0.795 120.639 119.914 -0.118 0.000 2.323 155 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 155 V C 2.195 178.222 176.094 -0.111 0.000 1.041 155 V CA 1.483 63.696 62.300 -0.146 0.000 1.025 155 V CB -0.386 31.360 31.823 -0.127 0.000 0.656 155 V HN 0.162 nan 8.190 nan 0.000 0.451 156 R N -0.131 120.328 120.500 -0.068 0.000 2.103 156 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 156 R C 2.350 178.630 176.300 -0.034 0.000 1.142 156 R CA 1.662 57.737 56.100 -0.041 0.000 0.960 156 R CB -0.342 29.943 30.300 -0.026 0.000 0.858 156 R HN 0.509 nan 8.270 nan 0.000 0.439 157 E N 0.311 120.486 120.200 -0.042 0.000 2.160 157 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 157 E C 1.765 178.354 176.600 -0.019 0.000 0.991 157 E CA 0.863 57.247 56.400 -0.028 0.000 0.810 157 E CB 0.000 29.681 29.700 -0.032 0.000 0.742 157 E HN 0.167 nan 8.360 nan 0.000 0.466 158 L N -0.444 120.740 121.223 -0.064 0.000 2.362 158 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 158 L C 1.829 178.760 176.870 0.102 0.000 1.134 158 L CA 1.773 56.590 54.840 -0.038 0.000 0.807 158 L CB -0.938 40.889 42.059 -0.388 0.000 0.927 158 L HN 0.336 nan 8.230 nan 0.000 0.447 159 G N -1.037 107.793 108.800 0.050 0.000 2.195 159 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 159 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 159 G C 0.535 175.478 174.900 0.071 0.000 0.990 159 G CA 0.023 45.170 45.100 0.079 0.000 0.639 159 G HN 0.305 nan 8.290 nan 0.000 0.514 160 I N 1.547 122.139 120.570 0.036 0.000 2.598 160 I HA 0.372 4.542 4.170 -0.000 0.000 0.284 160 I C 0.482 176.598 176.117 -0.002 0.000 1.140 160 I CA 0.423 61.734 61.300 0.018 0.000 1.420 160 I CB 0.736 38.706 38.000 -0.052 0.000 1.387 160 I HN 0.033 nan 8.210 nan 0.000 0.553 161 E N 4.449 124.654 120.200 0.007 0.000 2.433 161 E HA 0.400 4.750 4.350 -0.000 0.000 0.273 161 E C -1.085 175.505 176.600 -0.018 0.000 0.950 161 E CA -0.888 55.508 56.400 -0.006 0.000 0.796 161 E CB 2.504 32.206 29.700 0.002 0.000 1.330 161 E HN 0.136 nan 8.360 nan 0.000 0.455 162 V N 1.137 121.036 119.914 -0.025 0.000 2.540 162 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 162 V C 1.348 177.408 176.094 -0.056 0.000 1.024 162 V CA 1.813 64.089 62.300 -0.039 0.000 1.105 162 V CB 0.385 32.188 31.823 -0.033 0.000 0.938 162 V HN 0.992 nan 8.190 nan 0.000 0.482 163 G N 3.602 112.344 108.800 -0.097 0.000 2.184 163 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.206 163 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.206 163 G C -0.145 174.617 174.900 -0.230 0.000 0.995 163 G CA -0.155 44.846 45.100 -0.164 0.000 0.651 163 G HN 0.656 nan 8.290 nan 0.000 0.511 164 D N 0.660 120.985 120.400 -0.125 0.000 2.390 164 D HA 0.438 5.078 4.640 -0.000 0.000 0.249 164 D C 0.556 176.786 176.300 -0.117 0.000 1.144 164 D CA 0.038 54.010 54.000 -0.046 0.000 0.880 164 D CB 0.312 41.136 40.800 0.039 0.000 1.182 164 D HN 0.112 nan 8.370 nan 0.000 0.451 165 F N 1.038 120.988 119.950 0.000 0.000 2.504 165 F HA 0.105 4.631 4.527 -0.000 0.000 0.369 165 F C 0.761 176.541 175.800 -0.032 0.000 1.082 165 F CA -0.361 57.626 58.000 -0.023 0.000 1.216 165 F CB 0.403 39.379 39.000 -0.041 0.000 1.108 165 F HN -0.060 nan 8.300 nan 0.000 0.554 166 V N 3.329 123.293 119.914 0.082 0.000 2.427 166 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 166 V C -0.204 175.804 176.094 -0.143 0.000 1.034 166 V CA -0.779 61.527 62.300 0.010 0.000 0.893 166 V CB 1.510 33.347 31.823 0.023 0.000 0.982 166 V HN 0.824 nan 8.190 nan 0.000 0.452 167 S N 4.048 119.663 115.700 -0.141 0.000 2.537 167 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 167 S C -0.841 173.661 174.600 -0.164 0.000 1.092 167 S CA -0.687 57.361 58.200 -0.253 0.000 1.048 167 S CB 1.277 64.403 63.200 -0.122 0.000 1.053 167 S HN 0.341 nan 8.310 nan 0.000 0.501 168 F N 0.917 120.965 119.950 0.164 0.000 2.394 168 F HA 0.311 4.838 4.527 -0.000 0.000 0.340 168 F C 0.625 176.523 175.800 0.163 0.000 1.105 168 F CA -0.950 57.141 58.000 0.151 0.000 1.124 168 F CB 0.641 39.680 39.000 0.065 0.000 1.145 168 F HN 0.453 nan 8.300 nan 0.000 0.505 169 D N 4.705 125.292 120.400 0.312 0.000 2.417 169 D HA 0.065 4.705 4.640 -0.000 0.000 0.250 169 D C -1.495 174.897 176.300 0.154 0.000 1.166 169 D CA -1.357 52.770 54.000 0.212 0.000 0.881 169 D CB 1.184 42.116 40.800 0.220 0.000 1.164 169 D HN 0.227 nan 8.370 nan 0.000 0.467 170 P HA 0.020 nan 4.420 nan 0.000 0.230 170 P C -0.353 176.963 177.300 0.026 0.000 1.168 170 P CA 0.126 63.277 63.100 0.086 0.000 0.793 170 P CB 0.401 32.205 31.700 0.172 0.000 0.851 171 R N -1.293 119.233 120.500 0.043 0.000 3.267 171 R HA -0.102 4.238 4.340 -0.000 0.000 0.254 171 R C -0.240 176.073 176.300 0.022 0.000 0.993 171 R CA -0.019 56.096 56.100 0.025 0.000 0.670 171 R CB -2.650 27.652 30.300 0.004 0.000 1.125 171 R HN 0.185 nan 8.270 nan 0.000 0.434 172 V N 1.146 121.076 119.914 0.028 0.000 2.583 172 V HA 0.215 4.335 4.120 -0.000 0.000 0.287 172 V C 0.275 176.384 176.094 0.025 0.000 1.051 172 V CA 0.307 62.621 62.300 0.024 0.000 1.010 172 V CB 1.507 33.344 31.823 0.023 0.000 0.988 172 V HN 0.329 nan 8.190 nan 0.000 0.478 173 Q N 5.942 125.759 119.800 0.028 0.000 2.315 173 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 173 Q C -1.380 174.646 176.000 0.044 0.000 1.053 173 Q CA -0.552 55.271 55.803 0.034 0.000 0.817 173 Q CB 2.822 31.579 28.738 0.033 0.000 1.326 173 Q HN 0.714 nan 8.270 nan 0.000 0.423 174 I N 1.854 122.449 120.570 0.041 0.000 2.377 174 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 174 I C 0.396 176.549 176.117 0.059 0.000 0.987 174 I CA -0.575 60.752 61.300 0.045 0.000 1.185 174 I CB 1.854 39.867 38.000 0.021 0.000 1.341 174 I HN 0.614 nan 8.210 nan 0.000 0.455 175 T N 0.472 115.080 114.554 0.091 0.000 2.945 175 T HA 0.272 4.622 4.350 -0.000 0.000 0.286 175 T C 1.051 175.804 174.700 0.089 0.000 1.025 175 T CA -0.706 61.460 62.100 0.110 0.000 1.039 175 T CB 1.636 70.620 68.868 0.193 0.000 1.068 175 T HN 0.776 nan 8.240 nan 0.000 0.497 176 E N 1.630 121.879 120.200 0.082 0.000 2.108 176 E HA -0.279 4.071 4.350 -0.000 0.000 0.203 176 E C 1.701 178.344 176.600 0.072 0.000 1.022 176 E CA 1.995 58.434 56.400 0.065 0.000 0.823 176 E CB -0.740 28.998 29.700 0.063 0.000 0.744 176 E HN 0.706 nan 8.360 nan 0.000 0.456 177 S N -0.900 114.873 115.700 0.120 0.000 2.593 177 S HA 0.378 4.848 4.470 -0.000 0.000 0.217 177 S C 1.456 176.114 174.600 0.098 0.000 0.966 177 S CA 0.044 58.321 58.200 0.129 0.000 0.914 177 S CB 0.855 64.182 63.200 0.212 0.000 0.776 177 S HN 0.700 nan 8.310 nan 0.000 0.523 178 G N -0.260 108.553 108.800 0.021 0.000 2.205 178 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.180 178 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.180 178 G C -0.180 174.501 174.900 -0.366 0.000 1.004 178 G CA -0.629 44.341 45.100 -0.218 0.000 0.670 178 G HN 0.497 nan 8.290 nan 0.000 0.496 179 Y N 0.159 120.502 120.300 0.072 0.000 2.304 179 Y HA 0.633 5.183 4.550 -0.000 0.000 0.327 179 Y C 0.846 176.744 175.900 -0.004 0.000 1.209 179 Y CA -0.369 57.776 58.100 0.075 0.000 1.299 179 Y CB 1.238 39.782 38.460 0.139 0.000 1.249 179 Y HN 0.197 nan 8.280 nan 0.000 0.519 180 I N 5.142 125.801 120.570 0.148 0.000 2.362 180 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 180 I C -1.144 175.024 176.117 0.087 0.000 0.994 180 I CA -0.710 60.640 61.300 0.083 0.000 1.158 180 I CB 0.586 38.600 38.000 0.024 0.000 1.315 180 I HN 0.673 nan 8.210 nan 0.000 0.451 181 K N 5.661 126.101 120.400 0.067 0.000 2.316 181 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 181 K C -1.147 175.469 176.600 0.026 0.000 0.934 181 K CA -0.578 55.733 56.287 0.040 0.000 0.802 181 K CB 2.332 34.846 32.500 0.024 0.000 1.171 181 K HN 0.536 nan 8.250 nan 0.000 0.426 182 S N 1.684 117.394 115.700 0.016 0.000 4.390 182 S HA 0.373 4.843 4.470 -0.000 0.000 0.188 182 S C -0.119 174.459 174.600 -0.036 0.000 1.268 182 S CA 0.277 58.476 58.200 -0.001 0.000 1.105 182 S CB 0.553 63.754 63.200 0.001 0.000 2.050 182 S HN 0.881 nan 8.310 nan 0.000 0.689 183 R N -1.510 118.928 120.500 -0.104 0.000 1.785 183 R HA 0.213 4.553 4.340 -0.000 0.000 0.047 183 R C 0.669 176.726 176.300 -0.406 0.000 0.751 183 R CA 0.634 56.566 56.100 -0.280 0.000 2.746 183 R CB -0.662 29.433 30.300 -0.341 0.000 0.905 183 R HN 0.577 nan 8.270 nan 0.000 0.541 184 H N 0.267 119.313 119.070 -0.040 0.000 2.927 184 H HA 0.309 4.864 4.556 -0.000 0.000 0.255 184 H C 1.505 176.810 175.328 -0.038 0.000 0.974 184 H CA 0.809 56.835 56.048 -0.038 0.000 1.199 184 H CB 0.444 30.185 29.762 -0.034 0.000 1.447 184 H HN -0.012 nan 8.280 nan 0.000 0.467 185 L N 0.757 122.018 121.223 0.062 0.000 2.443 185 L HA -0.317 4.023 4.340 -0.000 0.000 0.228 185 L C 0.900 177.770 176.870 0.001 0.000 1.137 185 L CA 1.922 56.771 54.840 0.015 0.000 0.859 185 L CB -0.820 41.237 42.059 -0.003 0.000 0.949 185 L HN 0.328 nan 8.230 nan 0.000 0.449 186 D N 0.314 120.729 120.400 0.025 0.000 2.581 186 D HA -0.099 4.541 4.640 -0.000 0.000 0.238 186 D C 0.877 177.141 176.300 -0.061 0.000 1.145 186 D CA 0.940 54.956 54.000 0.027 0.000 0.866 186 D CB 0.840 41.717 40.800 0.127 0.000 1.151 186 D HN 0.230 nan 8.370 nan 0.000 0.500 187 D N 2.316 122.612 120.400 -0.175 0.000 2.844 187 D HA -0.292 4.348 4.640 -0.000 0.000 0.175 187 D C 1.418 177.585 176.300 -0.222 0.000 1.480 187 D CA 1.855 55.644 54.000 -0.352 0.000 1.209 187 D CB -0.319 39.975 40.800 -0.843 0.000 1.076 187 D HN 0.558 nan 8.370 nan 0.000 0.484 188 K N 0.048 120.360 120.400 -0.146 0.000 2.160 188 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 188 K C 2.065 178.626 176.600 -0.065 0.000 1.047 188 K CA 1.395 57.625 56.287 -0.096 0.000 0.930 188 K CB -0.043 32.415 32.500 -0.070 0.000 0.720 188 K HN 0.180 nan 8.250 nan 0.000 0.450 189 V N 0.925 120.809 119.914 -0.051 0.000 2.287 189 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 189 V C 2.093 178.177 176.094 -0.016 0.000 1.053 189 V CA 2.032 64.316 62.300 -0.027 0.000 1.027 189 V CB -0.408 31.404 31.823 -0.018 0.000 0.646 189 V HN 0.279 nan 8.190 nan 0.000 0.447 190 S N -0.095 115.591 115.700 -0.024 0.000 2.382 190 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 190 S C 2.010 176.619 174.600 0.015 0.000 1.027 190 S CA 1.440 59.643 58.200 0.005 0.000 0.991 190 S CB -0.263 62.940 63.200 0.006 0.000 0.823 190 S HN 0.408 nan 8.310 nan 0.000 0.469 191 V N 2.202 122.106 119.914 -0.017 0.000 2.332 191 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 191 V C 2.683 178.778 176.094 0.001 0.000 1.055 191 V CA 1.788 64.084 62.300 -0.008 0.000 1.038 191 V CB -1.355 30.443 31.823 -0.041 0.000 0.651 191 V HN 0.556 nan 8.190 nan 0.000 0.450 192 A N -0.034 122.780 122.820 -0.010 0.000 1.873 192 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 192 A C 2.195 179.805 177.584 0.044 0.000 1.186 192 A CA 1.853 53.892 52.037 0.002 0.000 0.616 192 A CB -0.557 18.441 19.000 -0.005 0.000 0.823 192 A HN 0.475 nan 8.150 nan 0.000 0.442 193 I N -0.065 120.533 120.570 0.047 0.000 2.087 193 I HA -0.347 3.823 4.170 -0.000 0.000 0.240 193 I C 2.511 178.689 176.117 0.102 0.000 1.054 193 I CA 1.634 62.978 61.300 0.072 0.000 1.311 193 I CB -0.444 37.601 38.000 0.074 0.000 1.024 193 I HN 0.325 nan 8.210 nan 0.000 0.402 194 L N -0.462 120.831 121.223 0.116 0.000 1.990 194 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 194 L C 2.639 179.560 176.870 0.085 0.000 1.072 194 L CA 1.294 56.228 54.840 0.156 0.000 0.755 194 L CB -0.663 41.519 42.059 0.206 0.000 0.889 194 L HN 0.291 nan 8.230 nan 0.000 0.432 195 L N -0.165 121.110 121.223 0.088 0.000 2.042 195 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 195 L C 2.638 179.675 176.870 0.279 0.000 1.076 195 L CA 1.769 56.695 54.840 0.143 0.000 0.749 195 L CB -0.886 41.206 42.059 0.054 0.000 0.893 195 L HN 0.155 nan 8.230 nan 0.000 0.432 196 K N -0.695 119.819 120.400 0.190 0.000 2.062 196 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 196 K C 2.120 178.762 176.600 0.070 0.000 1.051 196 K CA 1.032 57.414 56.287 0.159 0.000 0.941 196 K CB -0.777 31.787 32.500 0.106 0.000 0.719 196 K HN 0.292 nan 8.250 nan 0.000 0.440 197 L N 0.962 122.229 121.223 0.073 0.000 2.265 197 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 197 L C 1.977 178.846 176.870 -0.002 0.000 1.117 197 L CA 0.929 55.813 54.840 0.073 0.000 0.782 197 L CB -0.136 42.016 42.059 0.154 0.000 0.914 197 L HN 0.036 nan 8.230 nan 0.000 0.441 198 I N -0.207 120.309 120.570 -0.090 0.000 2.286 198 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 198 I C 2.563 178.582 176.117 -0.163 0.000 1.115 198 I CA 1.470 62.653 61.300 -0.195 0.000 1.392 198 I CB -0.216 37.675 38.000 -0.182 0.000 1.065 198 I HN 0.239 nan 8.210 nan 0.000 0.418 199 K N 0.452 120.693 120.400 -0.266 0.000 2.128 199 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 199 K C 1.450 177.869 176.600 -0.303 0.000 1.050 199 K CA 0.284 56.236 56.287 -0.558 0.000 0.966 199 K CB 0.203 32.045 32.500 -1.097 0.000 0.759 199 K HN -0.005 nan 8.250 nan 0.000 0.454 200 R N 2.011 122.410 120.500 -0.169 0.000 4.576 200 R HA 0.030 4.370 4.340 -0.000 0.000 0.185 200 R C 0.418 176.705 176.300 -0.022 0.000 1.837 200 R CA 0.282 56.317 56.100 -0.109 0.000 1.520 200 R CB -0.374 29.866 30.300 -0.099 0.000 1.403 200 R HN 0.364 nan 8.270 nan 0.000 0.831 201 L N -1.165 120.042 121.223 -0.028 0.000 1.240 201 L HA -0.172 4.168 4.340 -0.000 0.000 0.056 201 L C 1.542 178.397 176.870 -0.025 0.000 1.516 201 L CA -0.122 54.751 54.840 0.055 0.000 1.123 201 L CB -0.380 41.728 42.059 0.081 0.000 2.272 201 L HN 0.231 nan 8.230 nan 0.000 0.440 202 Q N 0.953 120.698 119.800 -0.092 0.000 2.135 202 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 202 Q C 1.019 176.941 176.000 -0.129 0.000 0.981 202 Q CA 2.460 58.194 55.803 -0.116 0.000 0.856 202 Q CB -0.111 28.525 28.738 -0.170 0.000 0.902 202 Q HN 0.590 nan 8.270 nan 0.000 0.425 203 D N 0.757 121.059 120.400 -0.165 0.000 2.104 203 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 203 D C 1.432 177.680 176.300 -0.087 0.000 0.994 203 D CA 1.099 55.012 54.000 -0.145 0.000 0.830 203 D CB -0.044 40.657 40.800 -0.164 0.000 0.959 203 D HN 0.361 nan 8.370 nan 0.000 0.452 204 E N 1.077 121.243 120.200 -0.057 0.000 2.533 204 E HA -0.083 4.267 4.350 -0.000 0.000 0.201 204 E C 0.188 176.775 176.600 -0.021 0.000 1.097 204 E CA 0.063 56.447 56.400 -0.027 0.000 0.887 204 E CB -0.542 29.164 29.700 0.009 0.000 0.855 204 E HN 0.221 nan 8.360 nan 0.000 0.540 205 N N -0.438 118.242 118.700 -0.034 0.000 2.708 205 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 205 N C -0.122 175.374 175.510 -0.022 0.000 1.123 205 N CA 1.191 54.222 53.050 -0.032 0.000 0.739 205 N CB -2.102 36.367 38.487 -0.031 0.000 1.113 205 N HN 0.282 nan 8.380 nan 0.000 0.561 206 V N -3.515 116.392 119.914 -0.012 0.000 2.715 206 V HA 0.818 4.937 4.120 -0.000 0.000 0.310 206 V C 0.528 176.608 176.094 -0.023 0.000 1.054 206 V CA -0.647 61.647 62.300 -0.011 0.000 0.928 206 V CB 2.309 34.139 31.823 0.011 0.000 1.007 206 V HN 0.095 nan 8.190 nan 0.000 0.437 207 T N 4.778 119.307 114.554 -0.041 0.000 2.799 207 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 207 T C 0.001 174.652 174.700 -0.083 0.000 0.973 207 T CA -0.401 61.664 62.100 -0.058 0.000 1.035 207 T CB 1.133 69.961 68.868 -0.065 0.000 0.932 207 T HN 0.666 nan 8.240 nan 0.000 0.469 208 L N 5.371 126.546 121.223 -0.080 0.000 2.490 208 L HA 0.141 4.481 4.340 -0.000 0.000 0.274 208 L C -0.723 176.048 176.870 -0.165 0.000 1.201 208 L CA -1.505 53.274 54.840 -0.102 0.000 0.869 208 L CB 0.517 42.541 42.059 -0.058 0.000 1.123 208 L HN 0.488 nan 8.230 nan 0.000 0.484 209 P HA -0.141 nan 4.420 nan 0.000 0.220 209 P C -0.457 176.416 177.300 -0.712 0.000 1.148 209 P CA 1.445 64.269 63.100 -0.460 0.000 0.803 209 P CB 0.161 31.561 31.700 -0.499 0.000 0.782 210 Y N -1.991 118.228 120.300 -0.135 0.000 2.576 210 Y HA 0.328 4.878 4.550 -0.000 0.000 0.346 210 Y C 0.656 176.418 175.900 -0.230 0.000 1.018 210 Y CA -1.076 56.931 58.100 -0.155 0.000 1.050 210 Y CB 0.880 39.259 38.460 -0.136 0.000 1.280 210 Y HN -0.479 nan 8.280 nan 0.000 0.474 211 T N 2.295 116.719 114.554 -0.216 0.000 2.751 211 T HA 0.208 4.558 4.350 -0.000 0.000 0.290 211 T C -0.283 174.110 174.700 -0.513 0.000 0.919 211 T CA 0.041 61.857 62.100 -0.473 0.000 1.136 211 T CB -0.336 68.012 68.868 -0.866 0.000 0.875 211 T HN 0.497 nan 8.240 nan 0.000 0.532 212 T N 5.052 119.370 114.554 -0.394 0.000 2.794 212 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 212 T C -0.256 174.120 174.700 -0.539 0.000 0.987 212 T CA -0.786 61.068 62.100 -0.411 0.000 0.993 212 T CB 0.629 69.331 68.868 -0.277 0.000 0.939 212 T HN 0.529 nan 8.240 nan 0.000 0.449 213 H N 2.222 121.106 119.070 -0.310 0.000 2.459 213 H HA 0.347 4.903 4.556 -0.000 0.000 0.332 213 H C -1.014 174.071 175.328 -0.405 0.000 1.094 213 H CA -0.688 55.252 56.048 -0.179 0.000 1.224 213 H CB 1.055 30.770 29.762 -0.078 0.000 1.449 213 H HN 0.476 nan 8.280 nan 0.000 0.484 214 F N 3.138 123.144 119.950 0.093 0.000 2.308 214 F HA 0.111 4.638 4.527 -0.000 0.000 0.370 214 F C 0.077 175.901 175.800 0.039 0.000 1.100 214 F CA -0.855 57.176 58.000 0.052 0.000 1.108 214 F CB 0.835 39.870 39.000 0.058 0.000 1.293 214 F HN 0.260 nan 8.300 nan 0.000 0.478 215 L N 5.881 127.157 121.223 0.089 0.000 2.261 215 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 215 L C -0.388 176.531 176.870 0.082 0.000 1.059 215 L CA -0.501 54.374 54.840 0.059 0.000 0.816 215 L CB 0.061 42.106 42.059 -0.023 0.000 1.191 215 L HN 0.338 nan 8.230 nan 0.000 0.431 216 I N 4.575 125.198 120.570 0.088 0.000 2.227 216 I HA 0.114 4.284 4.170 -0.000 0.000 0.297 216 I C 1.010 177.173 176.117 0.076 0.000 1.173 216 I CA 0.113 61.459 61.300 0.077 0.000 1.356 216 I CB -0.697 37.336 38.000 0.056 0.000 1.485 216 I HN 0.688 nan 8.210 nan 0.000 0.604 217 S N 4.599 120.360 115.700 0.101 0.000 2.576 217 S HA 0.078 4.548 4.470 -0.000 0.000 0.272 217 S C 0.953 175.622 174.600 0.116 0.000 1.352 217 S CA 0.317 58.584 58.200 0.112 0.000 1.021 217 S CB 0.339 63.627 63.200 0.146 0.000 0.887 217 S HN 0.856 nan 8.310 nan 0.000 0.542 218 N N 0.478 119.230 118.700 0.087 0.000 2.039 218 N HA 0.113 4.853 4.740 -0.000 0.000 0.228 218 N C 0.171 175.707 175.510 0.043 0.000 1.369 218 N CA -0.298 52.791 53.050 0.065 0.000 0.806 218 N CB 0.019 38.525 38.487 0.031 0.000 1.190 218 N HN 0.557 nan 8.380 nan 0.000 0.506 219 N N 0.597 119.319 118.700 0.036 0.000 2.210 219 N HA 0.005 4.745 4.740 -0.000 0.000 0.203 219 N C 1.121 176.613 175.510 -0.030 0.000 1.175 219 N CA 0.256 53.315 53.050 0.015 0.000 0.894 219 N CB 0.127 38.631 38.487 0.028 0.000 1.041 219 N HN 0.078 nan 8.380 nan 0.000 0.506 220 E N 1.411 121.554 120.200 -0.096 0.000 2.187 220 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 220 E C 1.074 177.535 176.600 -0.231 0.000 1.004 220 E CA 1.342 57.600 56.400 -0.236 0.000 0.813 220 E CB -0.052 29.291 29.700 -0.596 0.000 0.736 220 E HN 0.493 nan 8.360 nan 0.000 0.468 221 E N -1.052 119.039 120.200 -0.183 0.000 2.478 221 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 221 E C 0.876 177.457 176.600 -0.031 0.000 1.045 221 E CA 0.566 56.913 56.400 -0.088 0.000 0.868 221 E CB 0.194 29.881 29.700 -0.023 0.000 0.885 221 E HN 0.346 nan 8.360 nan 0.000 0.505 231 P HA 0.238 nan 4.420 nan 0.000 0.268 231 P C 1.082 178.276 177.300 -0.177 0.000 1.208 231 P CA 0.053 63.030 63.100 -0.205 0.000 0.777 231 P CB 0.847 32.401 31.700 -0.244 0.000 0.875 232 E N 0.921 121.049 120.200 -0.120 0.000 2.130 232 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 232 E C 1.235 177.765 176.600 -0.116 0.000 0.998 232 E CA 1.198 57.547 56.400 -0.086 0.000 0.806 232 E CB -0.010 29.655 29.700 -0.058 0.000 0.738 232 E HN 0.595 nan 8.360 nan 0.000 0.459 233 E N 0.584 120.656 120.200 -0.213 0.000 2.489 233 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 233 E C 0.051 176.558 176.600 -0.155 0.000 1.057 233 E CA 0.262 56.509 56.400 -0.255 0.000 0.866 233 E CB -0.133 29.276 29.700 -0.484 0.000 0.916 233 E HN -0.067 nan 8.360 nan 0.000 0.500 234 T N 1.788 116.287 114.554 -0.092 0.000 2.793 234 T HA 0.107 4.457 4.350 -0.000 0.000 0.289 234 T C 1.268 175.968 174.700 -0.001 0.000 0.956 234 T CA -0.067 62.035 62.100 0.003 0.000 1.177 234 T CB 1.321 70.165 68.868 -0.040 0.000 0.897 234 T HN -0.052 nan 8.240 nan 0.000 0.533 235 V N 2.763 122.678 119.914 0.002 0.000 2.992 235 V HA 0.166 4.285 4.120 -0.000 0.000 0.250 235 V C 0.967 177.059 176.094 -0.004 0.000 1.090 235 V CA 0.928 63.214 62.300 -0.023 0.000 1.101 235 V CB -0.080 31.699 31.823 -0.073 0.000 0.743 235 V HN 0.773 nan 8.190 nan 0.000 0.468 236 E N -0.603 119.615 120.200 0.030 0.000 2.263 236 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 236 E C -1.934 174.773 176.600 0.178 0.000 0.884 236 E CA -0.604 55.850 56.400 0.089 0.000 0.766 236 E CB 2.569 32.320 29.700 0.085 0.000 1.196 236 E HN 0.219 nan 8.360 nan 0.000 0.416 237 Y N 3.733 124.065 120.300 0.054 0.000 2.332 237 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 237 Y C -1.856 174.076 175.900 0.054 0.000 0.978 237 Y CA -1.203 56.926 58.100 0.047 0.000 1.205 237 Y CB 0.875 39.358 38.460 0.037 0.000 1.131 237 Y HN 0.451 nan 8.280 nan 0.000 0.462 238 L N 6.627 127.933 121.223 0.138 0.000 2.294 238 L HA 0.865 5.205 4.340 -0.000 0.000 0.283 238 L C -0.631 176.276 176.870 0.062 0.000 1.015 238 L CA -0.432 54.440 54.840 0.052 0.000 0.831 238 L CB 0.745 42.687 42.059 -0.194 0.000 1.217 238 L HN 0.735 nan 8.230 nan 0.000 0.420 239 A N 4.640 127.581 122.820 0.201 0.000 2.409 239 A HA 0.505 4.824 4.320 -0.000 0.000 0.262 239 A C -0.398 177.236 177.584 0.082 0.000 1.113 239 A CA -0.129 52.017 52.037 0.181 0.000 0.790 239 A CB 0.726 19.894 19.000 0.281 0.000 1.046 239 A HN 0.986 nan 8.150 nan 0.000 0.496 240 V N 3.565 123.528 119.914 0.080 0.000 2.334 240 V HA 0.674 4.794 4.120 -0.000 0.000 0.281 240 V C -1.017 175.127 176.094 0.084 0.000 1.016 240 V CA -0.197 62.144 62.300 0.068 0.000 0.832 240 V CB 0.858 32.717 31.823 0.060 0.000 0.999 240 V HN 1.049 nan 8.190 nan 0.000 0.439 244 A N -1.119 121.575 122.820 -0.210 0.000 2.280 244 A HA 0.796 5.116 4.320 -0.000 0.000 0.268 244 A C 0.983 178.653 177.584 0.143 0.000 1.111 244 A CA 0.194 52.238 52.037 0.011 0.000 0.814 244 A CB 0.308 19.383 19.000 0.126 0.000 1.093 244 A HN 1.173 nan 8.150 nan 0.000 0.498 245 L N -1.566 119.755 121.223 0.163 0.000 2.815 245 L HA 0.423 4.763 4.340 -0.000 0.000 0.241 245 L C 1.678 178.619 176.870 0.117 0.000 1.047 245 L CA 0.438 55.356 54.840 0.130 0.000 0.939 245 L CB -0.386 41.748 42.059 0.125 0.000 1.490 245 L HN 1.141 nan 8.230 nan 0.000 0.510 246 G N 1.488 110.388 108.800 0.168 0.000 2.336 246 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 246 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 246 G C 0.650 175.609 174.900 0.098 0.000 1.053 246 G CA 0.733 45.932 45.100 0.165 0.000 0.625 246 G HN 0.492 nan 8.290 nan 0.000 0.511 247 D N 0.572 121.016 120.400 0.074 0.000 2.201 247 D HA 0.440 5.080 4.640 -0.000 0.000 0.209 247 D C 1.554 177.886 176.300 0.053 0.000 0.961 247 D CA 1.732 55.765 54.000 0.055 0.000 0.861 247 D CB -0.546 40.278 40.800 0.041 0.000 0.997 247 D HN 1.958 nan 8.370 nan 0.000 0.486 253 E N 1.160 121.212 120.200 -0.248 0.000 2.476 253 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 253 E C 0.262 176.535 176.600 -0.545 0.000 1.064 253 E CA 0.304 56.440 56.400 -0.439 0.000 0.866 253 E CB 0.371 29.761 29.700 -0.517 0.000 0.952 253 E HN 0.508 nan 8.360 nan 0.000 0.492 254 Y N -0.032 120.354 120.300 0.143 0.000 2.531 254 Y HA 0.156 4.706 4.550 -0.000 0.000 0.249 254 Y C 0.789 176.816 175.900 0.210 0.000 1.168 254 Y CA -0.359 57.838 58.100 0.161 0.000 1.226 254 Y CB 0.690 39.196 38.460 0.076 0.000 1.177 254 Y HN -0.094 nan 8.280 nan 0.000 0.527 255 T N -3.189 111.508 114.554 0.239 0.000 2.864 255 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 255 T C -1.016 173.782 174.700 0.164 0.000 1.166 255 T CA -0.956 61.248 62.100 0.172 0.000 1.007 255 T CB 1.635 70.528 68.868 0.043 0.000 1.219 255 T HN -0.138 nan 8.240 nan 0.000 0.506 256 V N 1.433 121.448 119.914 0.169 0.000 2.546 256 V HA 0.627 4.747 4.120 -0.000 0.000 0.284 256 V C 0.171 176.357 176.094 0.153 0.000 1.050 256 V CA -0.145 62.254 62.300 0.165 0.000 0.981 256 V CB 1.190 33.117 31.823 0.174 0.000 0.990 256 V HN 1.115 nan 8.190 nan 0.000 0.474 257 S N 6.813 122.601 115.700 0.146 0.000 2.422 257 S HA 0.593 5.062 4.470 -0.000 0.000 0.308 257 S C -0.542 174.126 174.600 0.114 0.000 1.097 257 S CA -0.612 57.684 58.200 0.161 0.000 1.099 257 S CB 0.187 63.533 63.200 0.245 0.000 0.976 257 S HN 0.642 nan 8.310 nan 0.000 0.471 258 I N 4.509 125.113 120.570 0.056 0.000 2.321 258 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 258 I C 0.170 176.204 176.117 -0.139 0.000 0.998 258 I CA -0.436 60.840 61.300 -0.039 0.000 1.227 258 I CB 1.166 39.143 38.000 -0.038 0.000 1.368 258 I HN 0.572 nan 8.210 nan 0.000 0.466 259 C N 6.018 125.166 119.300 -0.254 0.000 2.394 259 C HA 0.537 4.997 4.460 -0.000 0.000 0.362 259 C C 1.592 176.466 174.990 -0.194 0.000 1.268 259 C CA -0.311 58.465 59.018 -0.403 0.000 1.828 259 C CB -0.120 27.298 27.740 -0.537 0.000 2.442 259 C HN 0.951 nan 8.230 nan 0.000 0.549 260 A N 4.949 127.696 122.820 -0.122 0.000 2.030 260 A HA 0.249 4.569 4.320 -0.000 0.000 0.215 260 A C 0.756 178.405 177.584 0.108 0.000 1.164 260 A CA 0.828 52.869 52.037 0.007 0.000 0.697 260 A CB 0.055 19.046 19.000 -0.016 0.000 0.827 260 A HN 0.853 nan 8.150 nan 0.000 0.457 261 K N -0.327 120.138 120.400 0.108 0.000 2.622 261 K HA 0.304 4.624 4.320 -0.000 0.000 0.273 261 K C -2.521 174.147 176.600 0.113 0.000 0.957 261 K CA -0.065 56.296 56.287 0.125 0.000 0.861 261 K CB 1.036 33.537 32.500 0.002 0.000 1.405 261 K HN 0.237 nan 8.250 nan 0.000 0.406 262 D N -0.040 120.440 120.400 0.133 0.000 2.837 262 D HA 0.181 4.821 4.640 -0.000 0.000 0.294 262 D C 0.651 176.984 176.300 0.054 0.000 1.158 262 D CA -0.007 54.079 54.000 0.144 0.000 1.073 262 D CB 0.606 41.593 40.800 0.312 0.000 1.419 262 D HN 0.374 nan 8.370 nan 0.000 0.584 263 S N -1.168 114.572 115.700 0.066 0.000 2.507 263 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 263 S C 1.358 175.964 174.600 0.011 0.000 0.988 263 S CA 1.011 59.229 58.200 0.030 0.000 0.944 263 S CB -0.905 62.330 63.200 0.058 0.000 0.762 263 S HN 0.576 nan 8.310 nan 0.000 0.526 264 S N 0.012 115.711 115.700 -0.002 0.000 2.577 264 S HA 0.593 5.063 4.470 -0.000 0.000 0.219 264 S C 0.949 175.499 174.600 -0.084 0.000 0.962 264 S CA -0.045 58.130 58.200 -0.042 0.000 0.921 264 S CB -0.284 62.885 63.200 -0.050 0.000 0.789 264 S HN 1.376 nan 8.310 nan 0.000 0.497 265 G N 1.221 109.970 108.800 -0.085 0.000 2.384 265 G HA2 0.121 4.081 3.960 -0.000 0.000 0.668 265 G HA3 0.121 4.081 3.960 -0.000 0.000 0.668 265 G C -3.562 171.253 174.900 -0.141 0.000 1.280 265 G CA -1.000 44.042 45.100 -0.096 0.000 0.992 265 G HN 0.201 nan 8.290 nan 0.000 0.512 266 P HA 0.434 nan 4.420 nan 0.000 0.271 266 P C -0.472 176.733 177.300 -0.159 0.000 1.216 266 P CA -0.015 63.027 63.100 -0.098 0.000 0.776 266 P CB 0.205 31.843 31.700 -0.102 0.000 0.881 267 Y N 0.340 120.603 120.300 -0.062 0.000 2.314 267 Y HA 0.067 4.617 4.550 -0.000 0.000 0.334 267 Y C 1.757 177.504 175.900 -0.256 0.000 1.266 267 Y CA 0.147 58.126 58.100 -0.202 0.000 1.391 267 Y CB 0.213 38.604 38.460 -0.115 0.000 1.306 267 Y HN 0.418 nan 8.280 nan 0.000 0.558 268 H N 3.416 122.219 119.070 -0.444 0.000 3.187 268 H HA -0.165 4.391 4.556 -0.000 0.000 0.286 268 H C 0.606 175.962 175.328 0.047 0.000 0.944 268 H CA 0.795 56.724 56.048 -0.198 0.000 1.429 268 H CB 0.026 29.686 29.762 -0.169 0.000 1.483 268 H HN 0.956 nan 8.280 nan 0.000 0.555 269 Y N 4.514 124.630 120.300 -0.306 0.000 2.030 269 Y HA -0.352 4.198 4.550 -0.000 0.000 0.274 269 Y C 2.346 178.191 175.900 -0.092 0.000 1.153 269 Y CA 1.421 59.413 58.100 -0.179 0.000 1.115 269 Y CB -0.071 38.270 38.460 -0.199 0.000 0.969 269 Y HN 0.789 nan 8.280 nan 0.000 0.488 270 A N -0.007 122.722 122.820 -0.152 0.000 1.917 270 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 270 A C 2.045 179.705 177.584 0.126 0.000 1.182 270 A CA 1.870 53.871 52.037 -0.060 0.000 0.633 270 A CB -1.148 17.882 19.000 0.050 0.000 0.819 270 A HN 0.558 nan 8.150 nan 0.000 0.448 271 L N -0.470 120.975 121.223 0.371 0.000 2.093 271 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 271 L C 2.410 179.365 176.870 0.141 0.000 1.085 271 L CA 1.959 56.946 54.840 0.246 0.000 0.755 271 L CB -0.732 41.441 42.059 0.191 0.000 0.904 271 L HN 0.367 nan 8.230 nan 0.000 0.435 272 R N 0.428 120.993 120.500 0.108 0.000 2.080 272 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 272 R C 2.248 178.544 176.300 -0.007 0.000 1.137 272 R CA 1.908 58.034 56.100 0.042 0.000 0.943 272 R CB -0.394 29.976 30.300 0.116 0.000 0.846 272 R HN 0.407 nan 8.270 nan 0.000 0.431 273 K N -0.811 119.563 120.400 -0.043 0.000 2.147 273 K HA -0.180 4.139 4.320 -0.000 0.000 0.205 273 K C 2.151 178.733 176.600 -0.030 0.000 1.049 273 K CA 1.285 57.511 56.287 -0.101 0.000 0.936 273 K CB -0.357 31.991 32.500 -0.253 0.000 0.722 273 K HN 0.466 nan 8.250 nan 0.000 0.446 274 H N 0.843 119.870 119.070 -0.071 0.000 2.321 274 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 274 H C 2.062 177.362 175.328 -0.046 0.000 1.087 274 H CA 1.415 57.442 56.048 -0.035 0.000 1.319 274 H CB 0.097 29.873 29.762 0.023 0.000 1.379 274 H HN 0.074 nan 8.280 nan 0.000 0.501 275 L N 0.263 121.380 121.223 -0.177 0.000 2.083 275 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 275 L C 2.851 179.533 176.870 -0.313 0.000 1.083 275 L CA 0.655 55.334 54.840 -0.267 0.000 0.752 275 L CB -0.302 41.632 42.059 -0.209 0.000 0.899 275 L HN 0.127 nan 8.230 nan 0.000 0.433 276 V N -0.478 119.249 119.914 -0.312 0.000 2.255 276 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 276 V C 2.604 178.470 176.094 -0.380 0.000 1.051 276 V CA 1.753 63.764 62.300 -0.481 0.000 1.018 276 V CB -0.492 31.138 31.823 -0.321 0.000 0.641 276 V HN 0.417 nan 8.190 nan 0.000 0.445 277 E N 0.074 120.141 120.200 -0.222 0.000 2.097 277 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 277 E C 2.184 178.676 176.600 -0.180 0.000 1.000 277 E CA 1.280 57.591 56.400 -0.150 0.000 0.804 277 E CB -0.603 29.068 29.700 -0.049 0.000 0.740 277 E HN 0.529 nan 8.360 nan 0.000 0.454 278 L N 0.191 121.261 121.223 -0.255 0.000 2.013 278 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 278 L C 2.438 179.217 176.870 -0.152 0.000 1.073 278 L CA 1.529 56.243 54.840 -0.210 0.000 0.753 278 L CB -0.519 41.387 42.059 -0.255 0.000 0.890 278 L HN 0.108 nan 8.230 nan 0.000 0.432 279 A N -0.163 122.527 122.820 -0.217 0.000 1.855 279 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 279 A C 2.263 179.775 177.584 -0.120 0.000 1.191 279 A CA 1.619 53.556 52.037 -0.167 0.000 0.613 279 A CB -0.440 18.361 19.000 -0.330 0.000 0.829 279 A HN 0.261 nan 8.150 nan 0.000 0.442 280 K N -0.819 119.481 120.400 -0.168 0.000 2.228 280 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 280 K C 1.689 178.171 176.600 -0.197 0.000 1.045 280 K CA 1.819 58.051 56.287 -0.092 0.000 0.931 280 K CB -0.220 32.245 32.500 -0.058 0.000 0.727 280 K HN 0.524 nan 8.250 nan 0.000 0.458 281 T N 0.008 114.460 114.554 -0.170 0.000 3.051 281 T HA 0.058 4.408 4.350 -0.000 0.000 0.255 281 T C 0.965 175.567 174.700 -0.163 0.000 1.085 281 T CA 0.528 62.531 62.100 -0.162 0.000 1.109 281 T CB 0.095 68.918 68.868 -0.076 0.000 0.921 281 T HN 0.252 nan 8.240 nan 0.000 0.488 282 N N 0.699 119.335 118.700 -0.107 0.000 2.204 282 N HA 0.032 4.772 4.740 -0.000 0.000 0.219 282 N C -0.798 174.774 175.510 0.103 0.000 1.151 282 N CA -0.073 52.992 53.050 0.025 0.000 0.867 282 N CB 0.417 38.948 38.487 0.073 0.000 1.043 282 N HN 0.369 nan 8.380 nan 0.000 0.516 283 H N 0.181 119.296 119.070 0.075 0.000 2.756 283 H HA -0.127 4.429 4.556 -0.000 0.000 0.315 283 H C -0.228 175.164 175.328 0.106 0.000 1.210 283 H CA 0.652 56.749 56.048 0.083 0.000 1.150 283 H CB -1.801 28.004 29.762 0.070 0.000 1.463 283 H HN 0.347 nan 8.280 nan 0.000 0.427 284 I N 1.619 122.275 120.570 0.143 0.000 2.353 284 I HA 0.080 4.250 4.170 -0.000 0.000 0.293 284 I C 0.794 176.936 176.117 0.042 0.000 0.992 284 I CA -0.408 60.977 61.300 0.141 0.000 1.268 284 I CB 1.290 39.379 38.000 0.148 0.000 1.387 284 I HN -0.027 nan 8.210 nan 0.000 0.478 285 E N 6.949 126.945 120.200 -0.340 0.000 2.257 285 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 285 E C -1.118 175.383 176.600 -0.165 0.000 1.049 285 E CA 0.019 56.200 56.400 -0.365 0.000 0.876 285 E CB 0.818 30.124 29.700 -0.655 0.000 1.035 285 E HN 0.453 nan 8.360 nan 0.000 0.419 286 Y N 0.045 120.269 120.300 -0.127 0.000 2.609 286 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 286 Y C -0.919 174.966 175.900 -0.025 0.000 1.058 286 Y CA -1.554 56.513 58.100 -0.055 0.000 1.055 286 Y CB 1.395 39.830 38.460 -0.041 0.000 1.292 286 Y HN 0.069 nan 8.280 nan 0.000 0.476 287 K N 1.068 121.506 120.400 0.062 0.000 2.427 287 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 287 K C -1.854 174.847 176.600 0.167 0.000 0.931 287 K CA -0.770 55.521 56.287 0.006 0.000 0.793 287 K CB 2.392 34.903 32.500 0.019 0.000 1.211 287 K HN 0.686 nan 8.250 nan 0.000 0.426 288 V N 4.085 124.086 119.914 0.145 0.000 2.406 288 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 288 V C -0.413 175.683 176.094 0.003 0.000 1.043 288 V CA -0.465 61.889 62.300 0.091 0.000 0.915 288 V CB 1.156 33.042 31.823 0.105 0.000 0.988 288 V HN 0.684 nan 8.190 nan 0.000 0.466 289 D N 3.607 123.954 120.400 -0.088 0.000 2.299 289 D HA 0.589 5.229 4.640 -0.000 0.000 0.243 289 D C -0.601 175.543 176.300 -0.260 0.000 0.982 289 D CA -0.376 53.532 54.000 -0.153 0.000 0.924 289 D CB 2.668 43.374 40.800 -0.156 0.000 1.238 289 D HN 0.245 nan 8.370 nan 0.000 0.484 290 I N 1.606 122.079 120.570 -0.161 0.000 2.336 290 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 290 I C -0.767 175.310 176.117 -0.066 0.000 0.991 290 I CA -0.517 60.696 61.300 -0.146 0.000 1.227 290 I CB 0.658 38.619 38.000 -0.066 0.000 1.366 290 I HN 0.105 nan 8.210 nan 0.000 0.466 291 Y N 7.474 127.777 120.300 0.005 0.000 2.504 291 Y HA 0.376 4.926 4.550 -0.000 0.000 0.339 291 Y C -1.734 174.098 175.900 -0.115 0.000 0.974 291 Y CA -3.171 54.914 58.100 -0.025 0.000 1.232 291 Y CB 0.235 38.725 38.460 0.050 0.000 1.108 291 Y HN 0.496 nan 8.280 nan 0.000 0.509 292 P HA -0.040 nan 4.420 nan 0.000 0.239 292 P C 0.288 177.260 177.300 -0.546 0.000 1.184 292 P CA 1.410 64.231 63.100 -0.466 0.000 0.760 292 P CB 0.099 31.342 31.700 -0.760 0.000 0.884 293 Y N -1.782 118.609 120.300 0.151 0.000 2.331 293 Y HA 0.354 4.904 4.550 -0.000 0.000 0.282 293 Y C 1.693 177.677 175.900 0.139 0.000 1.140 293 Y CA 0.390 58.570 58.100 0.133 0.000 1.198 293 Y CB 0.109 38.649 38.460 0.133 0.000 1.159 293 Y HN -0.190 nan 8.280 nan 0.000 0.512 294 Y N -0.987 119.495 120.300 0.303 0.000 2.713 294 Y HA 0.644 5.194 4.550 -0.000 0.000 0.335 294 Y C -0.015 176.021 175.900 0.225 0.000 1.222 294 Y CA -1.472 56.764 58.100 0.226 0.000 1.061 294 Y CB 1.205 39.775 38.460 0.184 0.000 1.314 294 Y HN 0.389 nan 8.280 nan 0.000 0.453 304 A N -0.442 122.278 122.820 -0.166 0.000 1.568 304 A HA 0.648 4.968 4.320 -0.000 0.000 0.147 304 A C 1.149 178.545 177.584 -0.312 0.000 1.552 304 A CA 0.528 52.418 52.037 -0.244 0.000 2.807 304 A CB -0.464 18.378 19.000 -0.265 0.000 2.976 304 A HN 2.160 nan 8.150 nan 0.000 1.316 305 G N 0.652 109.152 108.800 -0.499 0.000 3.213 305 G HA2 0.489 4.449 3.960 -0.000 0.000 0.263 305 G HA3 0.489 4.449 3.960 -0.000 0.000 0.263 305 G C -1.055 173.559 174.900 -0.478 0.000 0.829 305 G CA 0.193 45.045 45.100 -0.414 0.000 1.983 305 G HN 0.129 nan 8.290 nan 0.000 0.616 306 F N 0.047 119.953 119.950 -0.072 0.000 2.579 306 F HA 0.275 4.802 4.527 -0.000 0.000 0.325 306 F C -0.377 175.386 175.800 -0.063 0.000 1.162 306 F CA -2.393 55.569 58.000 -0.064 0.000 0.946 306 F CB 2.250 41.202 39.000 -0.079 0.000 1.211 306 F HN 0.150 nan 8.300 nan 0.000 0.447 307 D N 3.952 124.457 120.400 0.175 0.000 2.517 307 D HA 0.442 5.082 4.640 -0.000 0.000 0.220 307 D C -0.872 175.471 176.300 0.071 0.000 1.158 307 D CA 0.200 54.253 54.000 0.089 0.000 0.992 307 D CB 0.204 41.042 40.800 0.063 0.000 1.058 307 D HN 0.265 nan 8.370 nan 0.000 0.516 308 V N -0.393 119.562 119.914 0.068 0.000 3.087 308 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 308 V C -0.418 175.731 176.094 0.092 0.000 1.187 308 V CA -1.341 60.996 62.300 0.062 0.000 0.999 308 V CB 1.790 33.661 31.823 0.080 0.000 1.049 308 V HN 0.055 nan 8.190 nan 0.000 0.431 309 K N 3.566 123.984 120.400 0.030 0.000 2.276 309 K HA 0.492 4.812 4.320 -0.000 0.000 0.283 309 K C -0.532 176.171 176.600 0.171 0.000 1.044 309 K CA -0.388 55.879 56.287 -0.034 0.000 0.944 309 K CB 0.385 32.589 32.500 -0.494 0.000 1.012 309 K HN 1.008 nan 8.250 nan 0.000 0.472 310 H N 0.205 119.341 119.070 0.109 0.000 2.469 310 H HA 0.754 5.310 4.556 -0.000 0.000 0.342 310 H C -1.118 174.412 175.328 0.337 0.000 1.115 310 H CA -1.275 54.904 56.048 0.218 0.000 1.204 310 H CB 1.557 31.426 29.762 0.179 0.000 1.492 310 H HN 0.623 nan 8.280 nan 0.000 0.499 311 A N 3.664 126.632 122.820 0.248 0.000 2.515 311 A HA 0.625 4.945 4.320 -0.000 0.000 0.296 311 A C -1.499 175.953 177.584 -0.220 0.000 1.094 311 A CA -0.959 51.050 52.037 -0.047 0.000 0.718 311 A CB 2.119 21.043 19.000 -0.126 0.000 1.307 311 A HN 0.724 nan 8.150 nan 0.000 0.408 312 L N 2.840 123.734 121.223 -0.548 0.000 2.439 312 L HA 0.735 5.075 4.340 -0.000 0.000 0.270 312 L C -1.164 175.574 176.870 -0.219 0.000 0.972 312 L CA -0.652 53.959 54.840 -0.381 0.000 0.836 312 L CB 1.250 42.947 42.059 -0.604 0.000 1.255 312 L HN 0.894 nan 8.230 nan 0.000 0.404 313 I N 1.183 121.704 120.570 -0.082 0.000 3.322 313 I HA 1.051 5.221 4.170 -0.000 0.000 0.313 313 I C -0.404 175.753 176.117 0.066 0.000 1.129 313 I CA -0.726 60.571 61.300 -0.005 0.000 0.963 313 I CB 2.544 40.521 38.000 -0.038 0.000 1.273 313 I HN 0.596 nan 8.210 nan 0.000 0.473 314 G N 0.690 109.546 108.800 0.093 0.000 2.340 314 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 314 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 314 G C -1.393 173.564 174.900 0.094 0.000 1.498 314 G CA -0.341 44.810 45.100 0.086 0.000 0.847 314 G HN 1.080 nan 8.290 nan 0.000 0.594 315 A N -0.648 122.212 122.820 0.067 0.000 2.466 315 A HA 0.649 4.969 4.320 -0.000 0.000 0.238 315 A C 1.105 178.718 177.584 0.048 0.000 1.074 315 A CA 0.731 52.805 52.037 0.063 0.000 0.774 315 A CB 0.239 19.263 19.000 0.039 0.000 1.015 315 A HN 2.132 nan 8.150 nan 0.000 0.498 316 G N 0.350 109.179 108.800 0.049 0.000 2.355 316 G HA2 0.476 4.436 3.960 -0.000 0.000 0.276 316 G HA3 0.476 4.436 3.960 -0.000 0.000 0.276 316 G C -0.351 174.542 174.900 -0.011 0.000 1.198 316 G CA -0.355 44.767 45.100 0.036 0.000 0.876 316 G HN 0.760 nan 8.290 nan 0.000 0.478 317 I N 1.800 122.350 120.570 -0.033 0.000 2.441 317 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 317 I C -0.960 175.130 176.117 -0.045 0.000 0.994 317 I CA -0.898 60.373 61.300 -0.048 0.000 1.144 317 I CB 2.042 39.996 38.000 -0.076 0.000 1.314 317 I HN 0.477 nan 8.210 nan 0.000 0.445 318 D N 4.150 124.530 120.400 -0.033 0.000 2.177 318 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 318 D C 0.265 176.554 176.300 -0.018 0.000 1.063 318 D CA 0.224 54.212 54.000 -0.020 0.000 0.867 318 D CB 1.086 41.876 40.800 -0.016 0.000 1.168 318 D HN 0.578 nan 8.370 nan 0.000 0.445 319 S N 2.085 117.780 115.700 -0.010 0.000 3.748 319 S HA -0.226 4.244 4.470 -0.000 0.000 0.329 319 S C 0.029 174.600 174.600 -0.049 0.000 1.104 319 S CA 0.608 58.812 58.200 0.007 0.000 0.954 319 S CB -1.854 61.387 63.200 0.068 0.000 0.910 319 S HN 0.548 nan 8.310 nan 0.000 0.494 320 S N 0.507 116.135 115.700 -0.121 0.000 2.571 320 S HA 0.131 4.601 4.470 -0.000 0.000 0.298 320 S C 0.846 175.281 174.600 -0.275 0.000 1.280 320 S CA 1.518 59.563 58.200 -0.258 0.000 1.052 320 S CB -0.314 62.638 63.200 -0.414 0.000 0.799 320 S HN 1.039 nan 8.310 nan 0.000 0.501 321 H N -0.148 118.860 119.070 -0.104 0.000 3.211 321 H HA -0.211 4.345 4.556 -0.000 0.000 0.240 321 H C -0.027 175.122 175.328 -0.298 0.000 1.148 321 H CA 0.487 56.446 56.048 -0.149 0.000 1.160 321 H CB -1.547 28.172 29.762 -0.072 0.000 1.232 321 H HN 0.778 nan 8.280 nan 0.000 0.321 322 A N 0.425 123.070 122.820 -0.292 0.000 2.480 322 A HA 0.456 4.776 4.320 -0.000 0.000 0.302 322 A C -0.222 177.001 177.584 -0.601 0.000 1.151 322 A CA -0.289 51.316 52.037 -0.720 0.000 0.907 322 A CB -0.389 18.346 19.000 -0.442 0.000 1.487 322 A HN 0.579 nan 8.150 nan 0.000 0.396 323 F N -0.403 119.471 119.950 -0.127 0.000 2.576 323 F HA -0.197 4.330 4.527 -0.000 0.000 0.316 323 F C 0.506 176.252 175.800 -0.090 0.000 1.063 323 F CA 1.066 59.000 58.000 -0.111 0.000 1.093 323 F CB -1.840 37.101 39.000 -0.099 0.000 1.399 323 F HN 0.682 nan 8.300 nan 0.000 0.819 324 E N 1.647 121.854 120.200 0.012 0.000 2.343 324 E HA 0.662 5.012 4.350 -0.000 0.000 0.269 324 E C 0.199 176.804 176.600 0.010 0.000 1.047 324 E CA -0.933 55.462 56.400 -0.008 0.000 0.874 324 E CB 1.754 31.427 29.700 -0.045 0.000 1.033 324 E HN 0.485 nan 8.360 nan 0.000 0.409 325 R N 0.804 121.305 120.500 0.002 0.000 2.725 325 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 325 R C -1.145 175.171 176.300 0.026 0.000 0.987 325 R CA -0.333 55.777 56.100 0.016 0.000 0.901 325 R CB 2.377 32.665 30.300 -0.020 0.000 1.207 325 R HN 0.563 nan 8.270 nan 0.000 0.463 326 T N 0.136 114.733 114.554 0.072 0.000 2.787 326 T HA 0.315 4.665 4.350 -0.000 0.000 0.297 326 T C -1.801 172.991 174.700 0.153 0.000 1.221 326 T CA -0.528 61.607 62.100 0.059 0.000 1.006 326 T CB 1.199 70.070 68.868 0.006 0.000 1.328 326 T HN 0.591 nan 8.240 nan 0.000 0.509 327 H N 1.312 120.341 119.070 -0.069 0.000 2.569 327 H HA 0.348 4.904 4.556 -0.000 0.000 0.357 327 H C 1.135 176.406 175.328 -0.095 0.000 1.153 327 H CA -0.016 55.950 56.048 -0.138 0.000 1.193 327 H CB 2.222 31.791 29.762 -0.321 0.000 1.602 327 H HN 0.989 nan 8.280 nan 0.000 0.523 328 E N 2.403 122.113 120.200 -0.817 0.000 2.108 328 E HA -0.278 4.071 4.350 -0.000 0.000 0.203 328 E C 1.342 177.826 176.600 -0.193 0.000 1.022 328 E CA 2.572 58.686 56.400 -0.476 0.000 0.823 328 E CB -0.008 29.349 29.700 -0.571 0.000 0.744 328 E HN 0.656 nan 8.360 nan 0.000 0.456 329 S N 0.488 116.197 115.700 0.015 0.000 2.368 329 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 329 S C 2.287 176.928 174.600 0.067 0.000 1.044 329 S CA 1.685 59.944 58.200 0.097 0.000 1.062 329 S CB -0.925 62.488 63.200 0.356 0.000 0.931 329 S HN 0.360 nan 8.310 nan 0.000 0.440 330 S N 1.613 117.411 115.700 0.163 0.000 2.359 330 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 330 S C 1.813 176.467 174.600 0.090 0.000 1.035 330 S CA 1.379 59.677 58.200 0.164 0.000 1.018 330 S CB -0.755 62.498 63.200 0.089 0.000 0.876 330 S HN 0.565 nan 8.310 nan 0.000 0.448 331 I N 1.519 122.099 120.570 0.018 0.000 2.194 331 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 331 I C 2.680 178.794 176.117 -0.005 0.000 1.093 331 I CA 1.320 62.621 61.300 0.001 0.000 1.355 331 I CB -0.451 37.530 38.000 -0.032 0.000 1.046 331 I HN 0.376 nan 8.210 nan 0.000 0.413 332 A N -0.079 122.700 122.820 -0.068 0.000 1.872 332 A HA -0.196 4.123 4.320 -0.000 0.000 0.214 332 A C 2.217 179.757 177.584 -0.073 0.000 1.187 332 A CA 1.367 53.335 52.037 -0.116 0.000 0.614 332 A CB -0.795 18.073 19.000 -0.220 0.000 0.826 332 A HN 0.394 nan 8.150 nan 0.000 0.442 333 H N -0.007 119.104 119.070 0.069 0.000 2.321 333 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 333 H C 2.380 177.758 175.328 0.083 0.000 1.087 333 H CA 1.952 58.052 56.048 0.085 0.000 1.319 333 H CB -0.992 28.833 29.762 0.105 0.000 1.379 333 H HN 0.435 nan 8.280 nan 0.000 0.501 334 T N 1.145 115.813 114.554 0.190 0.000 2.635 334 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 334 T C 1.934 176.706 174.700 0.120 0.000 1.040 334 T CA 1.602 63.782 62.100 0.133 0.000 1.156 334 T CB -0.206 68.724 68.868 0.104 0.000 0.863 334 T HN 0.455 nan 8.240 nan 0.000 0.430 335 E N 0.665 120.922 120.200 0.095 0.000 2.070 335 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 335 E C 2.526 179.204 176.600 0.129 0.000 1.004 335 E CA 1.162 57.619 56.400 0.096 0.000 0.805 335 E CB -0.244 29.483 29.700 0.046 0.000 0.744 335 E HN 0.502 nan 8.360 nan 0.000 0.451 336 A N 1.166 124.057 122.820 0.118 0.000 1.877 336 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 336 A C 2.181 179.880 177.584 0.191 0.000 1.186 336 A CA 0.931 53.056 52.037 0.146 0.000 0.620 336 A CB -0.679 18.404 19.000 0.138 0.000 0.822 336 A HN 0.242 nan 8.150 nan 0.000 0.443 337 L N -0.062 121.257 121.223 0.160 0.000 2.012 337 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 337 L C 2.516 179.485 176.870 0.166 0.000 1.073 337 L CA 1.727 56.644 54.840 0.128 0.000 0.748 337 L CB -0.311 41.795 42.059 0.079 0.000 0.891 337 L HN 0.296 nan 8.230 nan 0.000 0.431 338 V N -1.066 118.958 119.914 0.183 0.000 2.407 338 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 338 V C 2.084 178.347 176.094 0.282 0.000 1.055 338 V CA 1.942 64.377 62.300 0.226 0.000 1.049 338 V CB -0.856 31.090 31.823 0.205 0.000 0.662 338 V HN 0.500 nan 8.190 nan 0.000 0.455 339 Y N 1.521 121.903 120.300 0.137 0.000 2.089 339 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 339 Y C 2.479 178.438 175.900 0.098 0.000 1.139 339 Y CA 1.887 60.054 58.100 0.111 0.000 1.123 339 Y CB -0.591 37.914 38.460 0.075 0.000 0.980 339 Y HN 0.131 nan 8.280 nan 0.000 0.493 340 A N -0.109 122.824 122.820 0.188 0.000 1.917 340 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 340 A C 2.197 179.792 177.584 0.017 0.000 1.182 340 A CA 2.000 54.082 52.037 0.074 0.000 0.633 340 A CB -1.799 17.279 19.000 0.130 0.000 0.819 340 A HN 0.814 nan 8.150 nan 0.000 0.448 341 Y N -0.003 120.277 120.300 -0.033 0.000 2.070 341 Y HA -0.063 4.487 4.550 -0.000 0.000 0.280 341 Y C 1.486 177.379 175.900 -0.010 0.000 1.148 341 Y CA 1.613 59.694 58.100 -0.032 0.000 1.125 341 Y CB -0.486 37.963 38.460 -0.019 0.000 0.975 341 Y HN 0.149 nan 8.280 nan 0.000 0.492 345 N N 0.698 119.479 118.700 0.135 0.000 2.467 345 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 345 N C -0.039 175.475 175.510 0.007 0.000 1.234 345 N CA -0.399 52.772 53.050 0.203 0.000 0.952 345 N CB 0.045 38.589 38.487 0.095 0.000 1.158 345 N HN 0.646 nan 8.380 nan 0.000 0.463 346 L N 1.196 122.353 121.223 -0.110 0.000 2.483 346 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 346 L C 0.531 177.286 176.870 -0.191 0.000 1.220 346 L CA -0.381 54.296 54.840 -0.271 0.000 0.833 346 L CB 0.182 42.018 42.059 -0.371 0.000 1.102 346 L HN 0.297 nan 8.230 nan 0.000 0.490 347 I N 2.003 122.460 120.570 -0.189 0.000 2.581 347 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 347 I C 0.890 176.955 176.117 -0.087 0.000 1.129 347 I CA 0.381 61.590 61.300 -0.152 0.000 1.397 347 I CB -0.451 37.497 38.000 -0.087 0.000 1.399 347 I HN 0.735 nan 8.210 nan 0.000 0.537 348 E N 0.000 120.159 120.200 -0.069 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 348 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440