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 2qfc_1_A DATA FIRST_RESID 3 DATA SEQUENCE AEKLGSEIKK IRVLRGLTQK QLSENICHQS EVSRIESGAV YPSMDILQGI DATA SEQUENCE AAKLQIPIIH FYEVLIYSDI ERKKQFKDQV IMLCKQKRYK EIYNKVWNEL DATA SEQUENCE KKEEYHPEFQ QFLQWQYYVA AYVLKKVDYE YCILELKKLL NQQLTGIDVY DATA SEQUENCE QNLYIENAIA NIYAENGYLK KGIDLFEQIL KQLEALHDNE EFDVKVRYNH DATA SEQUENCE AKALYLDSRY EESLYQVNKA IEISCRINSM ALIGQLYYQR GECLRKLEYE DATA SEQUENCE EAEIEDAYKK ASFFFDILEM HAYKEALVNK ISRL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.374 177.584 -0.349 0.000 1.274 3 A CA 0.000 51.750 52.037 -0.479 0.000 0.836 3 A CB 0.000 18.693 19.000 -0.512 0.000 0.831 4 E N 0.653 120.755 120.200 -0.163 0.000 2.442 4 E HA 0.088 4.439 4.350 0.003 0.000 0.195 4 E C 1.506 178.078 176.600 -0.046 0.000 1.030 4 E CA 0.418 56.752 56.400 -0.109 0.000 0.869 4 E CB 0.120 29.774 29.700 -0.076 0.000 0.857 4 E HN 0.542 nan 8.360 nan 0.000 0.505 5 K N 0.556 120.950 120.400 -0.009 0.000 2.103 5 K HA -0.092 4.230 4.320 0.003 0.000 0.204 5 K C 2.065 178.692 176.600 0.044 0.000 1.052 5 K CA 0.371 56.674 56.287 0.026 0.000 0.945 5 K CB -0.008 32.521 32.500 0.048 0.000 0.722 5 K HN 0.028 nan 8.250 nan 0.000 0.443 6 L N 0.887 122.142 121.223 0.054 0.000 1.990 6 L HA -0.151 4.191 4.340 0.003 0.000 0.213 6 L C 2.112 178.988 176.870 0.009 0.000 1.072 6 L CA 2.277 57.151 54.840 0.057 0.000 0.755 6 L CB -1.143 40.963 42.059 0.079 0.000 0.889 6 L HN 0.221 nan 8.230 nan 0.000 0.432 7 G N -2.225 106.559 108.800 -0.027 0.000 2.422 7 G HA2 -0.287 3.674 3.960 0.003 0.000 0.218 7 G HA3 -0.287 3.674 3.960 0.003 0.000 0.218 7 G C 1.727 176.627 174.900 0.000 0.000 1.146 7 G CA 0.957 46.037 45.100 -0.033 0.000 0.769 7 G HN 0.493 nan 8.290 nan 0.000 0.547 8 S N 0.298 116.004 115.700 0.009 0.000 2.383 8 S HA -0.125 4.347 4.470 0.003 0.000 0.227 8 S C 2.244 176.872 174.600 0.047 0.000 1.026 8 S CA 1.873 60.085 58.200 0.021 0.000 0.981 8 S CB -0.199 63.010 63.200 0.015 0.000 0.818 8 S HN 0.496 nan 8.310 nan 0.000 0.472 9 E N 0.625 120.872 120.200 0.079 0.000 2.299 9 E HA 0.105 4.456 4.350 0.003 0.000 0.193 9 E C 1.699 178.404 176.600 0.176 0.000 0.998 9 E CA 0.753 57.228 56.400 0.126 0.000 0.851 9 E CB -0.325 29.471 29.700 0.160 0.000 0.795 9 E HN 0.647 nan 8.360 nan 0.000 0.492 10 I N 0.393 121.056 120.570 0.154 0.000 2.439 10 I HA -0.182 3.990 4.170 0.003 0.000 0.251 10 I C 2.411 178.573 176.117 0.074 0.000 1.139 10 I CA 0.985 62.364 61.300 0.130 0.000 1.438 10 I CB -0.166 37.839 38.000 0.009 0.000 1.085 10 I HN 0.116 nan 8.210 nan 0.000 0.427 11 K N 1.514 121.942 120.400 0.047 0.000 1.984 11 K HA -0.184 4.138 4.320 0.003 0.000 0.209 11 K C 2.152 178.772 176.600 0.033 0.000 1.046 11 K CA 1.368 57.672 56.287 0.030 0.000 0.934 11 K CB -0.005 32.505 32.500 0.017 0.000 0.717 11 K HN 0.017 nan 8.250 nan 0.000 0.438 12 K N 0.430 120.852 120.400 0.038 0.000 2.052 12 K HA -0.216 4.105 4.320 0.003 0.000 0.215 12 K C 2.144 178.760 176.600 0.027 0.000 1.053 12 K CA 2.270 58.576 56.287 0.031 0.000 0.934 12 K CB -0.259 32.264 32.500 0.037 0.000 0.717 12 K HN 0.263 nan 8.250 nan 0.000 0.450 13 I N -0.088 120.507 120.570 0.041 0.000 2.277 13 I HA -0.222 3.949 4.170 0.003 0.000 0.243 13 I C 2.700 178.830 176.117 0.022 0.000 1.094 13 I CA 0.756 62.070 61.300 0.023 0.000 1.393 13 I CB -0.250 37.763 38.000 0.023 0.000 1.078 13 I HN 0.205 nan 8.210 nan 0.000 0.417 14 R N 0.851 121.375 120.500 0.040 0.000 2.105 14 R HA -0.152 4.189 4.340 0.003 0.000 0.239 14 R C 2.253 178.562 176.300 0.015 0.000 1.135 14 R CA 1.376 57.493 56.100 0.029 0.000 0.967 14 R CB -0.170 30.150 30.300 0.032 0.000 0.861 14 R HN 0.189 nan 8.270 nan 0.000 0.442 15 V N 1.243 121.165 119.914 0.014 0.000 2.287 15 V HA -0.259 3.863 4.120 0.003 0.000 0.248 15 V C 2.320 178.416 176.094 0.003 0.000 1.053 15 V CA 1.679 63.984 62.300 0.008 0.000 1.027 15 V CB -0.334 31.494 31.823 0.008 0.000 0.646 15 V HN 0.351 nan 8.190 nan 0.000 0.447 16 L N -0.479 120.745 121.223 0.001 0.000 2.478 16 L HA -0.058 4.284 4.340 0.003 0.000 0.223 16 L C 2.585 179.449 176.870 -0.010 0.000 1.140 16 L CA 0.621 55.457 54.840 -0.006 0.000 0.842 16 L CB -0.283 41.770 42.059 -0.010 0.000 0.953 16 L HN 0.278 nan 8.230 nan 0.000 0.452 17 R N 1.049 121.544 120.500 -0.008 0.000 2.066 17 R HA -0.056 4.285 4.340 0.003 0.000 0.232 17 R C 1.130 177.426 176.300 -0.007 0.000 1.131 17 R CA 1.437 57.531 56.100 -0.010 0.000 0.955 17 R CB -0.525 29.773 30.300 -0.004 0.000 0.851 17 R HN 0.228 nan 8.270 nan 0.000 0.432 18 G N -0.620 108.178 108.800 -0.003 0.000 2.215 18 G HA2 -0.129 3.833 3.960 0.003 0.000 0.198 18 G HA3 -0.129 3.833 3.960 0.003 0.000 0.198 18 G C -0.726 174.173 174.900 -0.001 0.000 1.047 18 G CA 0.056 45.154 45.100 -0.003 0.000 0.747 18 G HN 0.236 nan 8.290 nan 0.000 0.495 19 L N 0.879 122.103 121.223 0.001 0.000 2.464 19 L HA 0.609 4.951 4.340 0.003 0.000 0.266 19 L C 0.882 177.754 176.870 0.003 0.000 0.965 19 L CA -0.597 54.244 54.840 0.002 0.000 0.833 19 L CB 2.232 44.293 42.059 0.003 0.000 1.296 19 L HN 0.386 nan 8.230 nan 0.000 0.405 20 T N -1.944 112.612 114.554 0.002 0.000 2.900 20 T HA 0.016 4.368 4.350 0.003 0.000 0.307 20 T C 0.678 175.380 174.700 0.003 0.000 1.065 20 T CA -0.232 61.869 62.100 0.002 0.000 1.105 20 T CB 1.251 70.119 68.868 0.001 0.000 0.979 20 T HN 0.747 nan 8.240 nan 0.000 0.544 21 Q N 0.190 119.992 119.800 0.003 0.000 2.369 21 Q HA -0.033 4.309 4.340 0.003 0.000 0.206 21 Q C 1.601 177.602 176.000 0.003 0.000 0.963 21 Q CA 1.000 56.805 55.803 0.003 0.000 0.894 21 Q CB -0.004 28.736 28.738 0.003 0.000 0.965 21 Q HN 0.721 nan 8.270 nan 0.000 0.475 22 K N -0.907 119.494 120.400 0.003 0.000 2.361 22 K HA 0.047 4.369 4.320 0.003 0.000 0.194 22 K C 1.648 178.248 176.600 -0.001 0.000 1.032 22 K CA 0.044 56.333 56.287 0.003 0.000 1.048 22 K CB 0.402 32.905 32.500 0.005 0.000 0.842 22 K HN 0.146 nan 8.250 nan 0.000 0.526 23 Q N 0.463 120.262 119.800 -0.001 0.000 2.187 23 Q HA -0.034 4.307 4.340 0.003 0.000 0.199 23 Q C 1.759 177.756 176.000 -0.004 0.000 0.957 23 Q CA 0.740 56.542 55.803 -0.003 0.000 0.857 23 Q CB 0.115 28.852 28.738 -0.001 0.000 0.929 23 Q HN 0.145 nan 8.270 nan 0.000 0.453 24 L N 0.156 121.378 121.223 -0.002 0.000 2.465 24 L HA -0.042 4.300 4.340 0.003 0.000 0.224 24 L C 1.755 178.619 176.870 -0.009 0.000 1.145 24 L CA 1.138 55.975 54.840 -0.004 0.000 0.834 24 L CB -0.041 42.018 42.059 -0.000 0.000 0.944 24 L HN -0.008 nan 8.230 nan 0.000 0.451 25 S N -0.741 114.954 115.700 -0.008 0.000 2.357 25 S HA -0.145 4.327 4.470 0.003 0.000 0.221 25 S C 1.181 175.765 174.600 -0.028 0.000 1.031 25 S CA 0.712 58.904 58.200 -0.012 0.000 0.982 25 S CB -0.268 62.930 63.200 -0.003 0.000 0.853 25 S HN 0.500 nan 8.310 nan 0.000 0.458 26 E N 1.793 121.978 120.200 -0.025 0.000 2.323 26 E HA 0.054 4.406 4.350 0.003 0.000 0.313 26 E C 0.023 176.606 176.600 -0.028 0.000 1.236 26 E CA -0.185 56.196 56.400 -0.033 0.000 1.333 26 E CB -0.214 29.471 29.700 -0.025 0.000 1.138 26 E HN 0.294 nan 8.360 nan 0.000 0.492 27 N N 1.258 119.938 118.700 -0.033 0.000 2.979 27 N HA 0.095 4.837 4.740 0.003 0.000 0.247 27 N C 0.738 176.228 175.510 -0.034 0.000 1.012 27 N CA 0.423 53.457 53.050 -0.027 0.000 1.061 27 N CB 0.409 38.884 38.487 -0.020 0.000 1.677 27 N HN 0.323 nan 8.380 nan 0.000 0.558 28 I N -1.999 118.546 120.570 -0.041 0.000 4.604 28 I HA 0.344 4.515 4.170 0.003 0.000 0.384 28 I C -0.262 175.825 176.117 -0.050 0.000 1.155 28 I CA -1.511 59.764 61.300 -0.041 0.000 1.313 28 I CB -0.263 37.722 38.000 -0.025 0.000 2.167 28 I HN 0.245 nan 8.210 nan 0.000 0.704 29 C N -1.121 118.142 119.300 -0.062 0.000 3.239 29 C HA 0.736 5.197 4.460 0.003 0.000 0.317 29 C C 0.220 175.163 174.990 -0.078 0.000 1.310 29 C CA -0.774 58.216 59.018 -0.048 0.000 1.371 29 C CB 0.662 28.403 27.740 0.003 0.000 1.714 29 C HN 0.369 nan 8.230 nan 0.000 0.473 30 H N 0.870 119.934 119.070 -0.010 0.000 2.822 30 H HA 0.150 4.707 4.556 0.003 0.000 0.373 30 H C 1.399 176.721 175.328 -0.011 0.000 1.223 30 H CA 1.098 57.140 56.048 -0.009 0.000 1.436 30 H CB 0.775 30.532 29.762 -0.008 0.000 1.439 30 H HN 0.752 nan 8.280 nan 0.000 0.618 31 Q N 0.786 120.660 119.800 0.124 0.000 2.112 31 Q HA -0.226 4.116 4.340 0.003 0.000 0.206 31 Q C 2.305 178.336 176.000 0.051 0.000 0.987 31 Q CA 1.840 57.679 55.803 0.061 0.000 0.858 31 Q CB -0.129 28.637 28.738 0.048 0.000 0.905 31 Q HN 0.760 nan 8.270 nan 0.000 0.420 32 S N 1.120 116.859 115.700 0.065 0.000 2.359 32 S HA -0.291 4.180 4.470 0.003 0.000 0.223 32 S C 1.814 176.427 174.600 0.022 0.000 1.039 32 S CA 1.526 59.742 58.200 0.027 0.000 1.042 32 S CB -0.435 62.765 63.200 -0.000 0.000 0.915 32 S HN 0.366 nan 8.310 nan 0.000 0.439 33 E N 0.641 120.868 120.200 0.045 0.000 2.085 33 E HA -0.089 4.262 4.350 0.003 0.000 0.194 33 E C 2.126 178.729 176.600 0.004 0.000 0.994 33 E CA 1.305 57.720 56.400 0.026 0.000 0.801 33 E CB -0.384 29.342 29.700 0.043 0.000 0.743 33 E HN 0.417 nan 8.360 nan 0.000 0.453 34 V N 0.212 120.130 119.914 0.006 0.000 2.332 34 V HA -0.277 3.844 4.120 0.003 0.000 0.248 34 V C 2.311 178.396 176.094 -0.015 0.000 1.055 34 V CA 1.941 64.235 62.300 -0.010 0.000 1.038 34 V CB -0.411 31.409 31.823 -0.006 0.000 0.651 34 V HN 0.258 nan 8.190 nan 0.000 0.450 35 S N -0.733 114.962 115.700 -0.008 0.000 2.368 35 S HA -0.156 4.316 4.470 0.003 0.000 0.224 35 S C 2.151 176.738 174.600 -0.022 0.000 1.029 35 S CA 1.337 59.530 58.200 -0.013 0.000 0.988 35 S CB -0.181 63.015 63.200 -0.007 0.000 0.838 35 S HN 0.557 nan 8.310 nan 0.000 0.462 36 R N 0.252 120.740 120.500 -0.021 0.000 2.096 36 R HA 0.036 4.378 4.340 0.003 0.000 0.235 36 R C 2.195 178.469 176.300 -0.043 0.000 1.127 36 R CA 1.464 57.546 56.100 -0.030 0.000 0.968 36 R CB -0.451 29.835 30.300 -0.023 0.000 0.861 36 R HN 0.447 nan 8.270 nan 0.000 0.440 37 I N 0.619 121.165 120.570 -0.039 0.000 2.252 37 I HA -0.219 3.952 4.170 0.003 0.000 0.245 37 I C 2.330 178.411 176.117 -0.060 0.000 1.102 37 I CA 1.144 62.412 61.300 -0.053 0.000 1.385 37 I CB -0.115 37.853 38.000 -0.054 0.000 1.064 37 I HN 0.086 nan 8.210 nan 0.000 0.414 38 E N 0.786 120.960 120.200 -0.044 0.000 2.160 38 E HA -0.204 4.148 4.350 0.003 0.000 0.195 38 E C 2.110 178.687 176.600 -0.037 0.000 0.991 38 E CA 1.583 57.962 56.400 -0.035 0.000 0.810 38 E CB -0.016 29.671 29.700 -0.022 0.000 0.742 38 E HN 0.500 nan 8.360 nan 0.000 0.466 39 S N -2.283 113.389 115.700 -0.045 0.000 2.548 39 S HA 0.261 4.733 4.470 0.003 0.000 0.215 39 S C 1.701 176.255 174.600 -0.077 0.000 0.976 39 S CA 0.431 58.602 58.200 -0.050 0.000 0.908 39 S CB 0.519 63.694 63.200 -0.043 0.000 0.781 39 S HN 0.428 nan 8.310 nan 0.000 0.519 40 G N 1.318 110.056 108.800 -0.103 0.000 2.284 40 G HA2 -0.348 3.613 3.960 0.003 0.000 0.247 40 G HA3 -0.348 3.613 3.960 0.003 0.000 0.247 40 G C 1.263 176.037 174.900 -0.211 0.000 1.012 40 G CA 0.487 45.479 45.100 -0.180 0.000 0.618 40 G HN 1.256 nan 8.290 nan 0.000 0.521 41 A N -0.266 122.475 122.820 -0.131 0.000 1.893 41 A HA 0.080 4.402 4.320 0.003 0.000 0.222 41 A C 1.529 179.047 177.584 -0.110 0.000 1.309 41 A CA 2.497 54.471 52.037 -0.104 0.000 0.681 41 A CB -0.794 18.168 19.000 -0.063 0.000 0.842 41 A HN 1.357 nan 8.150 nan 0.000 0.468 42 V N -0.614 119.250 119.914 -0.082 0.000 2.407 42 V HA 0.310 4.431 4.120 0.003 0.000 0.278 42 V C -0.523 175.551 176.094 -0.033 0.000 1.037 42 V CA -0.695 61.581 62.300 -0.040 0.000 0.900 42 V CB 0.784 32.602 31.823 -0.008 0.000 0.983 42 V HN 0.363 nan 8.190 nan 0.000 0.459 43 Y N 7.191 127.471 120.300 -0.033 0.000 2.496 43 Y HA 0.245 4.797 4.550 0.003 0.000 0.334 43 Y C -1.390 174.479 175.900 -0.052 0.000 1.080 43 Y CA -2.288 55.784 58.100 -0.045 0.000 1.355 43 Y CB 0.301 38.742 38.460 -0.032 0.000 1.193 43 Y HN 0.495 nan 8.280 nan 0.000 0.523 44 P HA 0.024 nan 4.420 nan 0.000 0.269 44 P C -0.511 176.793 177.300 0.007 0.000 1.215 44 P CA -0.258 62.852 63.100 0.017 0.000 0.780 44 P CB 0.653 32.320 31.700 -0.054 0.000 0.898 45 S N 1.916 117.615 115.700 -0.002 0.000 2.576 45 S HA 0.078 4.549 4.470 0.003 0.000 0.276 45 S C 1.532 176.120 174.600 -0.020 0.000 1.339 45 S CA -0.746 57.450 58.200 -0.007 0.000 1.039 45 S CB 0.444 63.645 63.200 0.000 0.000 0.902 45 S HN 0.541 nan 8.310 nan 0.000 0.516 46 M N 1.082 120.674 119.600 -0.012 0.000 2.146 46 M HA -0.257 4.224 4.480 0.003 0.000 0.256 46 M C 0.605 176.907 176.300 0.004 0.000 1.075 46 M CA 2.482 57.783 55.300 0.001 0.000 1.082 46 M CB -1.010 31.605 32.600 0.026 0.000 1.355 46 M HN 0.858 nan 8.290 nan 0.000 0.402 47 D N -0.173 120.227 120.400 0.001 0.000 2.201 47 D HA 0.018 4.659 4.640 0.003 0.000 0.209 47 D C 1.923 178.219 176.300 -0.008 0.000 0.961 47 D CA 1.008 55.011 54.000 0.004 0.000 0.861 47 D CB -0.082 40.721 40.800 0.005 0.000 0.997 47 D HN 0.358 nan 8.370 nan 0.000 0.486 48 I N 0.689 121.249 120.570 -0.017 0.000 2.118 48 I HA -0.258 3.913 4.170 0.003 0.000 0.241 48 I C 2.235 178.323 176.117 -0.048 0.000 1.070 48 I CA 0.802 62.085 61.300 -0.027 0.000 1.327 48 I CB -0.173 37.812 38.000 -0.026 0.000 1.034 48 I HN 0.083 nan 8.210 nan 0.000 0.405 49 L N 0.653 121.832 121.223 -0.074 0.000 2.043 49 L HA -0.293 4.049 4.340 0.003 0.000 0.212 49 L C 2.449 179.274 176.870 -0.075 0.000 1.075 49 L CA 1.935 56.694 54.840 -0.135 0.000 0.752 49 L CB -0.801 41.144 42.059 -0.189 0.000 0.891 49 L HN 0.255 nan 8.230 nan 0.000 0.432 50 Q N -1.107 118.682 119.800 -0.019 0.000 2.224 50 Q HA -0.108 4.234 4.340 0.003 0.000 0.203 50 Q C 1.965 177.980 176.000 0.025 0.000 0.970 50 Q CA 1.209 57.029 55.803 0.029 0.000 0.865 50 Q CB -0.287 28.478 28.738 0.044 0.000 0.922 50 Q HN 0.684 nan 8.270 nan 0.000 0.445 51 G N 0.266 109.068 108.800 0.003 0.000 2.408 51 G HA2 -0.160 3.802 3.960 0.003 0.000 0.215 51 G HA3 -0.160 3.802 3.960 0.003 0.000 0.215 51 G C 1.290 176.192 174.900 0.003 0.000 1.156 51 G CA 0.318 45.420 45.100 0.002 0.000 0.793 51 G HN 0.303 nan 8.290 nan 0.000 0.535 52 I N 1.542 122.104 120.570 -0.013 0.000 2.315 52 I HA -0.094 4.078 4.170 0.003 0.000 0.248 52 I C 3.077 179.228 176.117 0.056 0.000 1.117 52 I CA 0.826 62.121 61.300 -0.009 0.000 1.404 52 I CB -0.042 37.911 38.000 -0.079 0.000 1.071 52 I HN 0.199 nan 8.210 nan 0.000 0.419 53 A N 0.547 123.420 122.820 0.088 0.000 2.225 53 A HA -0.015 4.306 4.320 0.003 0.000 0.215 53 A C 2.305 179.952 177.584 0.104 0.000 1.164 53 A CA 1.567 53.712 52.037 0.179 0.000 0.710 53 A CB -0.571 18.540 19.000 0.185 0.000 0.780 53 A HN 0.449 nan 8.150 nan 0.000 0.473 54 A N -1.346 121.512 122.820 0.064 0.000 2.095 54 A HA 0.230 4.551 4.320 0.003 0.000 0.212 54 A C 1.884 179.488 177.584 0.032 0.000 1.162 54 A CA 1.405 53.466 52.037 0.040 0.000 0.753 54 A CB -0.002 19.014 19.000 0.027 0.000 0.840 54 A HN 0.274 nan 8.150 nan 0.000 0.468 55 K N -1.077 119.346 120.400 0.038 0.000 2.354 55 K HA 0.297 4.618 4.320 0.003 0.000 0.194 55 K C -0.027 176.589 176.600 0.028 0.000 1.045 55 K CA 0.409 56.712 56.287 0.026 0.000 1.026 55 K CB 0.105 32.617 32.500 0.019 0.000 0.866 55 K HN 0.265 nan 8.250 nan 0.000 0.530 56 L N 2.214 123.464 121.223 0.045 0.000 3.073 56 L HA 0.293 4.635 4.340 0.003 0.000 0.242 56 L C 0.174 177.044 176.870 -0.001 0.000 1.317 56 L CA 0.154 55.014 54.840 0.034 0.000 1.081 56 L CB -0.579 41.525 42.059 0.075 0.000 1.456 56 L HN 0.219 nan 8.230 nan 0.000 0.525 57 Q N -0.635 119.162 119.800 -0.006 0.000 1.936 57 Q HA -0.289 4.052 4.340 0.003 0.000 0.357 57 Q C 0.200 176.204 176.000 0.008 0.000 0.853 57 Q CA 1.976 57.770 55.803 -0.016 0.000 0.966 57 Q CB -1.325 27.386 28.738 -0.046 0.000 2.301 57 Q HN 0.413 nan 8.270 nan 0.000 0.757 58 I N 0.790 121.360 120.570 0.001 0.000 2.934 58 I HA 0.551 4.722 4.170 0.003 0.000 0.306 58 I C -2.513 173.561 176.117 -0.073 0.000 1.110 58 I CA -2.891 58.359 61.300 -0.084 0.000 1.019 58 I CB 1.507 39.391 38.000 -0.195 0.000 1.227 58 I HN 0.152 nan 8.210 nan 0.000 0.434 59 P HA -0.006 nan 4.420 nan 0.000 0.263 59 P C 0.679 177.963 177.300 -0.026 0.000 1.168 59 P CA 0.365 63.439 63.100 -0.043 0.000 0.759 59 P CB 1.274 32.946 31.700 -0.046 0.000 0.782 60 I N 2.998 123.613 120.570 0.074 0.000 2.202 60 I HA -0.197 3.974 4.170 0.003 0.000 0.242 60 I C 1.898 178.155 176.117 0.233 0.000 1.091 60 I CA 1.097 62.503 61.300 0.176 0.000 1.368 60 I CB -0.014 38.131 38.000 0.242 0.000 1.058 60 I HN 0.226 nan 8.210 nan 0.000 0.410 61 I N 0.374 121.092 120.570 0.246 0.000 2.953 61 I HA -0.292 3.879 4.170 0.003 0.000 0.271 61 I C 2.175 178.371 176.117 0.132 0.000 1.286 61 I CA 0.959 62.428 61.300 0.281 0.000 1.449 61 I CB -0.769 37.316 38.000 0.141 0.000 1.086 61 I HN 0.373 nan 8.210 nan 0.000 0.483 62 H N 0.555 119.560 119.070 -0.109 0.000 2.428 62 H HA -0.091 4.467 4.556 0.003 0.000 0.296 62 H C 1.837 176.986 175.328 -0.298 0.000 1.062 62 H CA 1.675 57.561 56.048 -0.269 0.000 1.350 62 H CB 0.121 29.625 29.762 -0.431 0.000 1.403 62 H HN 0.163 nan 8.280 nan 0.000 0.533 63 F N -1.119 118.810 119.950 -0.035 0.000 2.187 63 F HA -0.069 4.460 4.527 0.003 0.000 0.295 63 F C 1.722 177.407 175.800 -0.193 0.000 1.091 63 F CA 0.663 58.568 58.000 -0.158 0.000 1.308 63 F CB -0.982 37.879 39.000 -0.231 0.000 1.030 63 F HN 0.186 nan 8.300 nan 0.000 0.487 64 Y N 0.441 120.822 120.300 0.135 0.000 2.128 64 Y HA -0.241 4.310 4.550 0.003 0.000 0.284 64 Y C 2.514 178.419 175.900 0.009 0.000 1.154 64 Y CA 1.613 59.748 58.100 0.059 0.000 1.149 64 Y CB -1.127 37.360 38.460 0.044 0.000 0.976 64 Y HN 0.131 nan 8.280 nan 0.000 0.505 65 E N 0.233 120.484 120.200 0.085 0.000 2.048 65 E HA -0.244 4.108 4.350 0.003 0.000 0.202 65 E C 2.277 178.762 176.600 -0.190 0.000 1.021 65 E CA 2.211 58.557 56.400 -0.091 0.000 0.825 65 E CB -0.377 29.142 29.700 -0.302 0.000 0.756 65 E HN 0.187 nan 8.360 nan 0.000 0.454 66 V N 0.810 120.570 119.914 -0.257 0.000 2.250 66 V HA -0.316 3.805 4.120 0.003 0.000 0.250 66 V C 2.506 178.609 176.094 0.014 0.000 1.060 66 V CA 2.079 64.279 62.300 -0.167 0.000 1.030 66 V CB -0.472 31.316 31.823 -0.058 0.000 0.643 66 V HN 0.353 nan 8.190 nan 0.000 0.445 67 L N -1.058 120.206 121.223 0.069 0.000 2.083 67 L HA -0.201 4.141 4.340 0.003 0.000 0.209 67 L C 2.236 179.181 176.870 0.124 0.000 1.083 67 L CA 1.691 56.593 54.840 0.103 0.000 0.752 67 L CB -0.406 41.708 42.059 0.091 0.000 0.899 67 L HN 0.289 nan 8.230 nan 0.000 0.433 68 I N -1.950 118.717 120.570 0.161 0.000 2.252 68 I HA -0.301 3.870 4.170 0.003 0.000 0.245 68 I C 2.256 178.499 176.117 0.210 0.000 1.102 68 I CA 1.121 62.525 61.300 0.174 0.000 1.385 68 I CB -0.320 37.788 38.000 0.180 0.000 1.064 68 I HN 0.135 nan 8.210 nan 0.000 0.414 69 Y N 0.901 121.200 120.300 -0.002 0.000 2.274 69 Y HA -0.245 4.306 4.550 0.003 0.000 0.290 69 Y C 3.011 178.908 175.900 -0.004 0.000 1.145 69 Y CA 1.257 59.352 58.100 -0.008 0.000 1.203 69 Y CB -1.093 37.358 38.460 -0.016 0.000 0.984 69 Y HN 0.290 nan 8.280 nan 0.000 0.533 70 S N -0.997 114.804 115.700 0.170 0.000 2.414 70 S HA -0.138 4.333 4.470 0.003 0.000 0.227 70 S C 1.767 176.402 174.600 0.058 0.000 1.022 70 S CA 1.216 59.477 58.200 0.102 0.000 0.958 70 S CB -0.412 62.848 63.200 0.100 0.000 0.797 70 S HN 0.416 nan 8.310 nan 0.000 0.493 71 D N 1.921 122.351 120.400 0.050 0.000 2.123 71 D HA -0.063 4.579 4.640 0.003 0.000 0.200 71 D C 2.083 178.344 176.300 -0.066 0.000 0.976 71 D CA 1.397 55.392 54.000 -0.009 0.000 0.831 71 D CB -0.257 40.545 40.800 0.002 0.000 0.974 71 D HN 0.492 nan 8.370 nan 0.000 0.469 72 I N -0.273 120.273 120.570 -0.039 0.000 2.315 72 I HA -0.153 4.019 4.170 0.003 0.000 0.248 72 I C 1.758 177.825 176.117 -0.083 0.000 1.117 72 I CA 1.592 62.842 61.300 -0.083 0.000 1.404 72 I CB -0.772 37.176 38.000 -0.086 0.000 1.071 72 I HN -0.082 nan 8.210 nan 0.000 0.419 73 E N 1.362 121.540 120.200 -0.038 0.000 2.072 73 E HA -0.172 4.180 4.350 0.003 0.000 0.191 73 E C 2.371 178.958 176.600 -0.021 0.000 0.985 73 E CA 0.905 57.293 56.400 -0.019 0.000 0.801 73 E CB -0.377 29.333 29.700 0.018 0.000 0.750 73 E HN 0.302 nan 8.360 nan 0.000 0.452 74 R N 0.682 121.164 120.500 -0.029 0.000 2.094 74 R HA -0.139 4.203 4.340 0.003 0.000 0.239 74 R C 2.035 178.301 176.300 -0.057 0.000 1.137 74 R CA 1.807 57.893 56.100 -0.024 0.000 0.943 74 R CB -0.215 30.062 30.300 -0.038 0.000 0.850 74 R HN 0.110 nan 8.270 nan 0.000 0.433 75 K N 0.177 120.451 120.400 -0.210 0.000 2.062 75 K HA -0.089 4.233 4.320 0.003 0.000 0.205 75 K C 2.112 178.630 176.600 -0.137 0.000 1.051 75 K CA 0.938 56.988 56.287 -0.395 0.000 0.941 75 K CB -0.142 31.845 32.500 -0.855 0.000 0.719 75 K HN -0.012 nan 8.250 nan 0.000 0.440 76 K N 1.539 121.880 120.400 -0.099 0.000 2.057 76 K HA -0.223 4.099 4.320 0.003 0.000 0.207 76 K C 1.985 178.593 176.600 0.013 0.000 1.049 76 K CA 1.618 57.881 56.287 -0.041 0.000 0.931 76 K CB 0.019 32.497 32.500 -0.037 0.000 0.714 76 K HN 0.186 nan 8.250 nan 0.000 0.440 77 Q N -0.803 119.017 119.800 0.033 0.000 2.170 77 Q HA -0.135 4.207 4.340 0.003 0.000 0.203 77 Q C 1.992 178.054 176.000 0.103 0.000 0.976 77 Q CA 1.429 57.264 55.803 0.054 0.000 0.858 77 Q CB -0.086 28.681 28.738 0.049 0.000 0.907 77 Q HN 0.349 nan 8.270 nan 0.000 0.433 78 F N 0.779 120.726 119.950 -0.005 0.000 2.128 78 F HA -0.130 4.398 4.527 0.002 0.000 0.295 78 F C 2.044 177.875 175.800 0.053 0.000 1.100 78 F CA 1.156 59.191 58.000 0.058 0.000 1.260 78 F CB 0.136 39.219 39.000 0.139 0.000 1.009 78 F HN -0.130 nan 8.300 nan 0.000 0.476 79 K N 0.294 120.855 120.400 0.268 0.000 2.020 79 K HA -0.227 4.095 4.320 0.003 0.000 0.212 79 K C 1.676 178.311 176.600 0.058 0.000 1.050 79 K CA 2.023 58.307 56.287 -0.005 0.000 0.929 79 K CB -0.530 31.801 32.500 -0.282 0.000 0.714 79 K HN 0.270 nan 8.250 nan 0.000 0.443 80 D N 0.831 121.249 120.400 0.029 0.000 2.106 80 D HA -0.197 4.445 4.640 0.003 0.000 0.191 80 D C 2.046 178.336 176.300 -0.017 0.000 0.997 80 D CA 1.396 55.402 54.000 0.011 0.000 0.834 80 D CB -0.366 40.437 40.800 0.006 0.000 0.956 80 D HN 0.262 nan 8.370 nan 0.000 0.448 81 Q N -0.069 119.700 119.800 -0.050 0.000 2.112 81 Q HA -0.121 4.221 4.340 0.003 0.000 0.206 81 Q C 2.344 178.262 176.000 -0.136 0.000 0.987 81 Q CA 0.984 56.719 55.803 -0.114 0.000 0.858 81 Q CB -0.028 28.596 28.738 -0.190 0.000 0.905 81 Q HN 0.166 nan 8.270 nan 0.000 0.420 82 V N 0.584 120.430 119.914 -0.114 0.000 2.379 82 V HA -0.215 3.907 4.120 0.003 0.000 0.245 82 V C 2.054 178.107 176.094 -0.068 0.000 1.044 82 V CA 1.093 63.341 62.300 -0.087 0.000 1.036 82 V CB -0.367 31.516 31.823 0.099 0.000 0.664 82 V HN 0.390 nan 8.190 nan 0.000 0.453 83 I N -0.348 120.224 120.570 0.003 0.000 2.335 83 I HA -0.254 3.917 4.170 0.003 0.000 0.251 83 I C 2.336 178.420 176.117 -0.056 0.000 1.129 83 I CA 1.763 63.052 61.300 -0.018 0.000 1.402 83 I CB -0.922 37.091 38.000 0.023 0.000 1.069 83 I HN 0.344 nan 8.210 nan 0.000 0.424 84 M N 0.191 119.753 119.600 -0.063 0.000 2.254 84 M HA -0.117 4.364 4.480 0.003 0.000 0.265 84 M C 2.125 178.366 176.300 -0.098 0.000 1.066 84 M CA 1.547 56.807 55.300 -0.067 0.000 1.123 84 M CB -0.190 32.373 32.600 -0.060 0.000 1.388 84 M HN 0.159 nan 8.290 nan 0.000 0.425 85 L N -1.511 119.627 121.223 -0.141 0.000 2.270 85 L HA -0.117 4.225 4.340 0.003 0.000 0.210 85 L C 2.512 179.212 176.870 -0.283 0.000 1.104 85 L CA 0.192 54.917 54.840 -0.192 0.000 0.804 85 L CB -0.716 41.215 42.059 -0.213 0.000 0.937 85 L HN 0.277 nan 8.230 nan 0.000 0.450 86 C N 0.338 119.469 119.300 -0.281 0.000 2.413 86 C HA -0.186 4.275 4.460 0.003 0.000 0.276 86 C C 2.923 177.833 174.990 -0.132 0.000 1.248 86 C CA 1.093 59.934 59.018 -0.296 0.000 1.742 86 C CB -0.437 27.212 27.740 -0.151 0.000 2.017 86 C HN 0.425 nan 8.230 nan 0.000 0.481 87 K N 0.855 121.210 120.400 -0.076 0.000 2.147 87 K HA -0.105 4.217 4.320 0.003 0.000 0.205 87 K C 1.894 178.481 176.600 -0.021 0.000 1.049 87 K CA 1.508 57.783 56.287 -0.020 0.000 0.936 87 K CB -0.316 32.172 32.500 -0.021 0.000 0.722 87 K HN 0.569 nan 8.250 nan 0.000 0.446 88 Q N -0.085 119.676 119.800 -0.065 0.000 2.403 88 Q HA 0.063 4.404 4.340 0.003 0.000 0.203 88 Q C -0.302 175.662 176.000 -0.060 0.000 0.932 88 Q CA 0.078 55.849 55.803 -0.053 0.000 0.945 88 Q CB 0.489 29.186 28.738 -0.067 0.000 1.045 88 Q HN 0.042 nan 8.270 nan 0.000 0.511 89 K N 0.371 120.717 120.400 -0.089 0.000 3.160 89 K HA -0.165 4.157 4.320 0.003 0.000 0.280 89 K C -0.664 175.868 176.600 -0.114 0.000 1.154 89 K CA 0.556 56.829 56.287 -0.024 0.000 0.822 89 K CB -1.170 31.389 32.500 0.099 0.000 1.239 89 K HN 0.204 nan 8.250 nan 0.000 0.489 90 R N 0.723 121.050 120.500 -0.288 0.000 3.657 90 R HA 0.123 4.464 4.340 0.003 0.000 0.220 90 R C 0.285 176.435 176.300 -0.249 0.000 1.548 90 R CA -0.130 55.856 56.100 -0.190 0.000 1.465 90 R CB -0.084 30.133 30.300 -0.139 0.000 1.330 90 R HN 0.217 nan 8.270 nan 0.000 0.707 91 Y N 0.611 120.894 120.300 -0.029 0.000 2.420 91 Y HA -0.095 4.456 4.550 0.003 0.000 0.292 91 Y C 2.400 178.298 175.900 -0.002 0.000 1.119 91 Y CA 1.053 59.138 58.100 -0.025 0.000 1.229 91 Y CB 0.141 38.573 38.460 -0.047 0.000 1.026 91 Y HN 0.242 nan 8.280 nan 0.000 0.554 92 K N 0.660 121.127 120.400 0.111 0.000 2.097 92 K HA -0.204 4.117 4.320 0.003 0.000 0.206 92 K C 1.652 178.316 176.600 0.106 0.000 1.049 92 K CA 1.783 58.117 56.287 0.078 0.000 0.933 92 K CB 0.002 32.518 32.500 0.027 0.000 0.717 92 K HN 0.357 nan 8.250 nan 0.000 0.442 93 E N 0.206 120.433 120.200 0.045 0.000 2.112 93 E HA -0.110 4.242 4.350 0.003 0.000 0.190 93 E C 1.997 178.612 176.600 0.026 0.000 0.979 93 E CA 0.969 57.384 56.400 0.025 0.000 0.814 93 E CB 0.010 29.693 29.700 -0.028 0.000 0.762 93 E HN 0.295 nan 8.360 nan 0.000 0.460 94 I N 0.515 121.078 120.570 -0.012 0.000 2.127 94 I HA -0.330 3.842 4.170 0.003 0.000 0.241 94 I C 2.376 178.564 176.117 0.120 0.000 1.075 94 I CA 1.335 62.627 61.300 -0.012 0.000 1.334 94 I CB -0.342 37.601 38.000 -0.095 0.000 1.040 94 I HN 0.164 nan 8.210 nan 0.000 0.405 95 Y N 2.046 122.378 120.300 0.053 0.000 2.081 95 Y HA -0.371 4.181 4.550 0.003 0.000 0.280 95 Y C 2.340 178.361 175.900 0.201 0.000 1.163 95 Y CA 2.321 60.479 58.100 0.096 0.000 1.135 95 Y CB -0.494 37.972 38.460 0.010 0.000 0.970 95 Y HN 0.190 nan 8.280 nan 0.000 0.498 96 N N -0.041 118.822 118.700 0.271 0.000 2.120 96 N HA -0.181 4.561 4.740 0.003 0.000 0.188 96 N C 1.884 177.508 175.510 0.190 0.000 1.024 96 N CA 1.604 54.791 53.050 0.229 0.000 0.852 96 N CB -0.288 38.315 38.487 0.194 0.000 1.003 96 N HN 0.337 nan 8.380 nan 0.000 0.424 97 K N 0.435 120.911 120.400 0.127 0.000 2.001 97 K HA -0.094 4.227 4.320 0.003 0.000 0.208 97 K C 1.868 178.596 176.600 0.213 0.000 1.048 97 K CA 1.419 57.771 56.287 0.109 0.000 0.932 97 K CB -0.105 32.373 32.500 -0.036 0.000 0.715 97 K HN 0.172 nan 8.250 nan 0.000 0.437 98 V N -0.522 119.508 119.914 0.193 0.000 2.515 98 V HA -0.172 3.950 4.120 0.003 0.000 0.250 98 V C 2.121 178.263 176.094 0.080 0.000 1.058 98 V CA 1.421 63.842 62.300 0.202 0.000 1.064 98 V CB -1.133 30.760 31.823 0.116 0.000 0.675 98 V HN 0.558 nan 8.190 nan 0.000 0.461 99 W N 2.053 123.291 121.300 -0.103 0.000 2.333 99 W HA -0.220 4.441 4.660 0.003 0.000 0.316 99 W C 2.253 178.703 176.519 -0.114 0.000 1.215 99 W CA 2.070 59.284 57.345 -0.218 0.000 1.278 99 W CB -0.646 28.643 29.460 -0.285 0.000 1.154 99 W HN 0.364 nan 8.180 nan 0.000 0.486 100 N N 1.102 119.687 118.700 -0.192 0.000 2.137 100 N HA -0.254 4.487 4.740 0.003 0.000 0.190 100 N C 1.499 176.899 175.510 -0.184 0.000 1.017 100 N CA 2.296 55.214 53.050 -0.220 0.000 0.859 100 N CB -0.731 37.765 38.487 0.014 0.000 1.002 100 N HN 0.319 nan 8.380 nan 0.000 0.428 101 E N 0.986 121.153 120.200 -0.054 0.000 2.072 101 E HA 0.008 4.360 4.350 0.003 0.000 0.191 101 E C 2.090 178.570 176.600 -0.201 0.000 0.985 101 E CA 0.604 56.956 56.400 -0.079 0.000 0.801 101 E CB -0.261 29.390 29.700 -0.082 0.000 0.750 101 E HN 0.294 nan 8.360 nan 0.000 0.452 102 L N 0.341 121.389 121.223 -0.291 0.000 2.131 102 L HA -0.134 4.207 4.340 0.003 0.000 0.210 102 L C 2.515 179.140 176.870 -0.410 0.000 1.092 102 L CA 1.206 55.842 54.840 -0.340 0.000 0.759 102 L CB -0.325 41.498 42.059 -0.393 0.000 0.903 102 L HN 0.098 nan 8.230 nan 0.000 0.435 103 K N 0.407 120.451 120.400 -0.594 0.000 2.281 103 K HA -0.176 4.146 4.320 0.003 0.000 0.203 103 K C 1.800 178.220 176.600 -0.300 0.000 1.046 103 K CA 1.093 57.020 56.287 -0.600 0.000 0.938 103 K CB 0.131 32.215 32.500 -0.693 0.000 0.737 103 K HN 0.255 nan 8.250 nan 0.000 0.458 104 K N 0.934 121.207 120.400 -0.212 0.000 2.486 104 K HA -0.095 4.227 4.320 0.003 0.000 0.194 104 K C -0.215 176.337 176.600 -0.080 0.000 1.033 104 K CA 0.874 57.095 56.287 -0.111 0.000 1.004 104 K CB -0.087 32.372 32.500 -0.067 0.000 0.798 104 K HN 0.371 nan 8.250 nan 0.000 0.495 105 E N 1.544 121.679 120.200 -0.108 0.000 2.068 105 E HA -0.252 4.100 4.350 0.003 0.000 0.192 105 E C -1.113 175.493 176.600 0.010 0.000 1.358 105 E CA 0.606 56.971 56.400 -0.058 0.000 0.696 105 E CB -1.878 27.788 29.700 -0.056 0.000 1.065 105 E HN 0.467 nan 8.360 nan 0.000 0.327 106 E N 0.553 120.769 120.200 0.026 0.000 2.313 106 E HA 0.213 4.564 4.350 0.003 0.000 0.272 106 E C -0.491 176.195 176.600 0.144 0.000 1.038 106 E CA -0.883 55.567 56.400 0.083 0.000 0.863 106 E CB 0.717 30.458 29.700 0.067 0.000 1.060 106 E HN 0.363 nan 8.360 nan 0.000 0.402 107 Y N 3.260 123.590 120.300 0.051 0.000 2.504 107 Y HA 0.123 4.674 4.550 0.003 0.000 0.351 107 Y C -0.911 175.063 175.900 0.124 0.000 0.988 107 Y CA -0.100 58.039 58.100 0.064 0.000 1.239 107 Y CB 0.213 38.687 38.460 0.023 0.000 1.128 107 Y HN 0.593 nan 8.280 nan 0.000 0.525 108 H N 8.654 127.465 119.070 -0.433 0.000 2.888 108 H HA 0.254 4.812 4.556 0.003 0.000 0.280 108 H C -2.519 172.654 175.328 -0.258 0.000 1.431 108 H CA -2.296 53.540 56.048 -0.353 0.000 1.573 108 H CB 1.210 30.928 29.762 -0.074 0.000 1.924 108 H HN 0.428 nan 8.280 nan 0.000 0.645 109 P HA -0.220 nan 4.420 nan 0.000 0.216 109 P C 1.560 178.903 177.300 0.072 0.000 1.157 109 P CA 1.833 64.891 63.100 -0.071 0.000 0.880 109 P CB 0.460 32.096 31.700 -0.106 0.000 0.791 110 E N -1.617 118.688 120.200 0.173 0.000 2.051 110 E HA -0.216 4.136 4.350 0.003 0.000 0.192 110 E C 1.889 178.572 176.600 0.139 0.000 0.991 110 E CA 0.899 57.394 56.400 0.158 0.000 0.799 110 E CB -0.625 29.186 29.700 0.186 0.000 0.748 110 E HN 0.097 nan 8.360 nan 0.000 0.449 111 F N 1.778 121.601 119.950 -0.212 0.000 2.186 111 F HA -0.088 4.441 4.527 0.002 0.000 0.299 111 F C 2.196 177.968 175.800 -0.047 0.000 1.090 111 F CA 1.588 59.426 58.000 -0.271 0.000 1.307 111 F CB -0.172 38.391 39.000 -0.727 0.000 1.019 111 F HN 0.056 nan 8.300 nan 0.000 0.489 112 Q N -0.299 119.452 119.800 -0.081 0.000 2.124 112 Q HA -0.282 4.060 4.340 0.003 0.000 0.202 112 Q C 2.233 178.198 176.000 -0.058 0.000 0.977 112 Q CA 1.809 57.536 55.803 -0.126 0.000 0.850 112 Q CB -0.446 28.261 28.738 -0.051 0.000 0.901 112 Q HN 0.594 nan 8.270 nan 0.000 0.429 113 Q N 0.355 120.177 119.800 0.036 0.000 2.050 113 Q HA -0.213 4.128 4.340 0.003 0.000 0.202 113 Q C 1.893 178.002 176.000 0.183 0.000 0.980 113 Q CA 1.324 57.190 55.803 0.104 0.000 0.840 113 Q CB -0.192 28.614 28.738 0.114 0.000 0.898 113 Q HN 0.375 nan 8.270 nan 0.000 0.424 114 F N 0.990 120.989 119.950 0.082 0.000 2.115 114 F HA -0.276 4.253 4.527 0.003 0.000 0.300 114 F C 1.615 177.432 175.800 0.028 0.000 1.092 114 F CA 1.694 59.809 58.000 0.192 0.000 1.245 114 F CB -0.188 38.845 39.000 0.054 0.000 0.995 114 F HN 0.094 nan 8.300 nan 0.000 0.481 115 L N -0.423 120.688 121.223 -0.186 0.000 2.109 115 L HA -0.193 4.149 4.340 0.003 0.000 0.207 115 L C 2.504 179.238 176.870 -0.227 0.000 1.086 115 L CA 1.374 56.039 54.840 -0.292 0.000 0.760 115 L CB -0.818 41.045 42.059 -0.327 0.000 0.910 115 L HN 0.187 nan 8.230 nan 0.000 0.437 116 Q N -1.038 118.680 119.800 -0.137 0.000 2.083 116 Q HA -0.231 4.111 4.340 0.003 0.000 0.198 116 Q C 1.939 177.952 176.000 0.023 0.000 0.969 116 Q CA 1.698 57.415 55.803 -0.144 0.000 0.838 116 Q CB -0.305 28.417 28.738 -0.026 0.000 0.900 116 Q HN 0.540 nan 8.270 nan 0.000 0.436 117 W N 1.908 123.171 121.300 -0.061 0.000 2.315 117 W HA -0.254 4.408 4.660 0.003 0.000 0.323 117 W C 1.747 178.247 176.519 -0.031 0.000 1.233 117 W CA 1.717 59.065 57.345 0.006 0.000 1.267 117 W CB -0.564 28.869 29.460 -0.044 0.000 1.160 117 W HN 0.075 nan 8.180 nan 0.000 0.474 118 Q N -0.668 118.793 119.800 -0.565 0.000 2.124 118 Q HA -0.259 4.082 4.340 0.003 0.000 0.202 118 Q C 2.101 178.007 176.000 -0.156 0.000 0.977 118 Q CA 2.117 57.563 55.803 -0.596 0.000 0.850 118 Q CB -1.506 26.789 28.738 -0.738 0.000 0.901 118 Q HN 0.597 nan 8.270 nan 0.000 0.429 119 Y N 0.659 120.814 120.300 -0.242 0.000 2.089 119 Y HA -0.306 4.245 4.550 0.003 0.000 0.282 119 Y C 2.024 177.919 175.900 -0.008 0.000 1.139 119 Y CA 1.665 59.662 58.100 -0.173 0.000 1.123 119 Y CB -0.525 37.717 38.460 -0.363 0.000 0.980 119 Y HN 0.027 nan 8.280 nan 0.000 0.493 120 Y N -0.933 119.506 120.300 0.232 0.000 2.224 120 Y HA -0.213 4.338 4.550 0.003 0.000 0.289 120 Y C 2.625 178.593 175.900 0.113 0.000 1.146 120 Y CA 1.346 59.542 58.100 0.161 0.000 1.182 120 Y CB -1.300 37.296 38.460 0.227 0.000 0.983 120 Y HN -0.009 nan 8.280 nan 0.000 0.524 121 V N -0.210 119.853 119.914 0.249 0.000 2.358 121 V HA -0.304 3.817 4.120 0.003 0.000 0.246 121 V C 2.545 178.701 176.094 0.103 0.000 1.047 121 V CA 1.630 64.048 62.300 0.197 0.000 1.035 121 V CB -1.390 30.533 31.823 0.166 0.000 0.658 121 V HN 0.444 nan 8.190 nan 0.000 0.452 122 A N 0.177 123.051 122.820 0.088 0.000 1.877 122 A HA -0.157 4.164 4.320 0.003 0.000 0.216 122 A C 2.480 180.035 177.584 -0.048 0.000 1.186 122 A CA 2.208 54.302 52.037 0.096 0.000 0.620 122 A CB -0.963 18.203 19.000 0.277 0.000 0.822 122 A HN 0.584 nan 8.150 nan 0.000 0.443 123 A N -1.178 121.611 122.820 -0.052 0.000 1.903 123 A HA -0.232 4.090 4.320 0.003 0.000 0.219 123 A C 2.160 179.696 177.584 -0.080 0.000 1.191 123 A CA 2.089 54.033 52.037 -0.155 0.000 0.638 123 A CB -0.974 17.983 19.000 -0.071 0.000 0.823 123 A HN 0.847 nan 8.150 nan 0.000 0.451 124 Y N 0.637 120.886 120.300 -0.085 0.000 2.089 124 Y HA -0.187 4.365 4.550 0.003 0.000 0.282 124 Y C 2.418 178.237 175.900 -0.136 0.000 1.139 124 Y CA 1.899 59.959 58.100 -0.068 0.000 1.123 124 Y CB -0.771 37.683 38.460 -0.010 0.000 0.980 124 Y HN 0.048 nan 8.280 nan 0.000 0.493 125 V N 0.819 120.482 119.914 -0.419 0.000 2.392 125 V HA -0.327 3.795 4.120 0.003 0.000 0.249 125 V C 2.456 178.306 176.094 -0.407 0.000 1.059 125 V CA 2.109 64.072 62.300 -0.562 0.000 1.051 125 V CB -0.756 30.596 31.823 -0.784 0.000 0.658 125 V HN 0.468 nan 8.190 nan 0.000 0.455 126 L N -1.049 119.981 121.223 -0.320 0.000 2.552 126 L HA 0.024 4.366 4.340 0.003 0.000 0.227 126 L C 1.417 178.131 176.870 -0.261 0.000 1.146 126 L CA 0.468 55.143 54.840 -0.276 0.000 0.858 126 L CB -0.130 41.727 42.059 -0.337 0.000 0.969 126 L HN 0.329 nan 8.230 nan 0.000 0.451 127 K N -0.882 119.361 120.400 -0.262 0.000 3.456 127 K HA -0.159 4.163 4.320 0.003 0.000 0.297 127 K C 0.936 177.435 176.600 -0.168 0.000 1.371 127 K CA 0.701 56.867 56.287 -0.202 0.000 0.916 127 K CB -1.521 30.874 32.500 -0.175 0.000 1.413 127 K HN 0.146 nan 8.250 nan 0.000 0.474 128 K N -0.359 119.923 120.400 -0.196 0.000 2.296 128 K HA 0.128 4.450 4.320 0.003 0.000 0.200 128 K C 0.286 176.795 176.600 -0.152 0.000 1.048 128 K CA 0.874 57.048 56.287 -0.189 0.000 0.966 128 K CB 0.513 32.858 32.500 -0.257 0.000 0.754 128 K HN 0.005 nan 8.250 nan 0.000 0.466 129 V N 1.053 120.911 119.914 -0.094 0.000 2.888 129 V HA 0.071 4.193 4.120 0.003 0.000 0.309 129 V C -0.777 175.363 176.094 0.076 0.000 1.114 129 V CA -1.162 61.091 62.300 -0.077 0.000 0.940 129 V CB 2.120 33.925 31.823 -0.030 0.000 1.021 129 V HN 0.112 nan 8.190 nan 0.000 0.426 130 D N 1.774 122.204 120.400 0.049 0.000 2.364 130 D HA -0.031 4.611 4.640 0.003 0.000 0.236 130 D C 0.724 177.155 176.300 0.217 0.000 1.221 130 D CA 0.646 54.725 54.000 0.132 0.000 0.891 130 D CB 0.958 41.764 40.800 0.010 0.000 1.190 130 D HN 0.692 nan 8.370 nan 0.000 0.449 131 Y N 0.443 120.842 120.300 0.165 0.000 2.200 131 Y HA -0.056 4.496 4.550 0.003 0.000 0.290 131 Y C 1.992 177.815 175.900 -0.128 0.000 1.137 131 Y CA 0.937 59.000 58.100 -0.062 0.000 1.163 131 Y CB -0.386 38.059 38.460 -0.025 0.000 0.988 131 Y HN 0.387 nan 8.280 nan 0.000 0.518 132 E N -0.071 119.540 120.200 -0.982 0.000 2.070 132 E HA -0.296 4.056 4.350 0.003 0.000 0.197 132 E C 1.980 178.410 176.600 -0.283 0.000 1.004 132 E CA 1.998 58.004 56.400 -0.656 0.000 0.805 132 E CB -0.578 28.752 29.700 -0.618 0.000 0.744 132 E HN 0.706 nan 8.360 nan 0.000 0.451 133 Y N 0.689 120.822 120.300 -0.278 0.000 2.200 133 Y HA -0.260 4.291 4.550 0.003 0.000 0.290 133 Y C 2.643 178.419 175.900 -0.207 0.000 1.137 133 Y CA 1.454 59.438 58.100 -0.193 0.000 1.163 133 Y CB -0.300 38.088 38.460 -0.120 0.000 0.988 133 Y HN 0.154 nan 8.280 nan 0.000 0.518 134 C N 0.399 119.734 119.300 0.059 0.000 2.413 134 C HA -0.217 4.245 4.460 0.003 0.000 0.276 134 C C 2.613 177.493 174.990 -0.184 0.000 1.236 134 C CA 1.556 60.556 59.018 -0.031 0.000 1.735 134 C CB -1.469 26.227 27.740 -0.073 0.000 2.031 134 C HN 0.675 nan 8.230 nan 0.000 0.474 135 I N 0.431 120.847 120.570 -0.257 0.000 2.163 135 I HA -0.226 3.946 4.170 0.003 0.000 0.243 135 I C 2.588 178.553 176.117 -0.254 0.000 1.085 135 I CA 1.554 62.676 61.300 -0.295 0.000 1.347 135 I CB -0.450 37.278 38.000 -0.453 0.000 1.044 135 I HN 0.405 nan 8.210 nan 0.000 0.408 136 L N 0.188 121.238 121.223 -0.288 0.000 1.990 136 L HA -0.268 4.074 4.340 0.003 0.000 0.213 136 L C 2.731 179.417 176.870 -0.308 0.000 1.072 136 L CA 1.591 56.254 54.840 -0.295 0.000 0.755 136 L CB -0.723 41.100 42.059 -0.393 0.000 0.889 136 L HN 0.322 nan 8.230 nan 0.000 0.432 137 E N 0.007 119.950 120.200 -0.428 0.000 2.072 137 E HA -0.169 4.182 4.350 0.003 0.000 0.191 137 E C 2.329 178.776 176.600 -0.255 0.000 0.985 137 E CA 0.968 57.055 56.400 -0.521 0.000 0.801 137 E CB -0.269 28.747 29.700 -1.140 0.000 0.750 137 E HN 0.497 nan 8.360 nan 0.000 0.452 138 L N 0.683 121.814 121.223 -0.154 0.000 2.131 138 L HA -0.178 4.164 4.340 0.003 0.000 0.210 138 L C 2.303 179.148 176.870 -0.042 0.000 1.092 138 L CA 1.204 56.038 54.840 -0.010 0.000 0.759 138 L CB -0.290 41.772 42.059 0.004 0.000 0.903 138 L HN 0.058 nan 8.230 nan 0.000 0.435 139 K N -0.210 120.137 120.400 -0.089 0.000 2.217 139 K HA -0.103 4.219 4.320 0.003 0.000 0.202 139 K C 2.020 178.587 176.600 -0.055 0.000 1.051 139 K CA 0.642 56.887 56.287 -0.070 0.000 0.952 139 K CB 0.016 32.469 32.500 -0.078 0.000 0.736 139 K HN 0.224 nan 8.250 nan 0.000 0.453 140 K N 0.995 121.356 120.400 -0.064 0.000 2.148 140 K HA -0.046 4.276 4.320 0.003 0.000 0.204 140 K C 2.037 178.637 176.600 -0.000 0.000 1.050 140 K CA 0.834 57.098 56.287 -0.039 0.000 0.942 140 K CB -0.066 32.405 32.500 -0.047 0.000 0.724 140 K HN 0.128 nan 8.250 nan 0.000 0.446 141 L N 0.825 122.061 121.223 0.022 0.000 1.976 141 L HA -0.217 4.125 4.340 0.003 0.000 0.209 141 L C 2.406 179.277 176.870 0.002 0.000 1.071 141 L CA 1.205 56.069 54.840 0.040 0.000 0.746 141 L CB -0.805 41.302 42.059 0.080 0.000 0.890 141 L HN 0.135 nan 8.230 nan 0.000 0.432 142 L N 0.768 121.978 121.223 -0.021 0.000 1.978 142 L HA -0.270 4.071 4.340 0.003 0.000 0.218 142 L C 2.033 178.888 176.870 -0.025 0.000 1.075 142 L CA 2.067 56.886 54.840 -0.034 0.000 0.767 142 L CB -1.020 41.014 42.059 -0.042 0.000 0.890 142 L HN 0.555 nan 8.230 nan 0.000 0.434 143 N N -0.499 118.188 118.700 -0.022 0.000 2.501 143 N HA -0.120 4.621 4.740 0.003 0.000 0.195 143 N C 1.381 176.886 175.510 -0.008 0.000 1.213 143 N CA 0.361 53.400 53.050 -0.018 0.000 0.864 143 N CB -0.283 38.191 38.487 -0.022 0.000 0.999 143 N HN 0.408 nan 8.380 nan 0.000 0.454 144 Q N 0.224 120.024 119.800 0.000 0.000 2.226 144 Q HA -0.045 4.297 4.340 0.003 0.000 0.204 144 Q C -0.130 175.872 176.000 0.002 0.000 0.975 144 Q CA 0.613 56.421 55.803 0.009 0.000 0.866 144 Q CB -0.185 28.565 28.738 0.020 0.000 0.915 144 Q HN 0.446 nan 8.270 nan 0.000 0.440 145 Q N 0.238 120.034 119.800 -0.008 0.000 2.417 145 Q HA -0.227 4.115 4.340 0.003 0.000 0.350 145 Q C -1.043 174.949 176.000 -0.013 0.000 1.364 145 Q CA -0.072 55.721 55.803 -0.016 0.000 1.024 145 Q CB -1.195 27.532 28.738 -0.018 0.000 1.235 145 Q HN 0.192 nan 8.270 nan 0.000 0.388 146 L N -0.289 120.928 121.223 -0.009 0.000 2.454 146 L HA 0.520 4.862 4.340 0.003 0.000 0.256 146 L C 0.825 177.683 176.870 -0.020 0.000 1.136 146 L CA 0.620 55.457 54.840 -0.005 0.000 0.804 146 L CB 1.701 43.766 42.059 0.010 0.000 1.181 146 L HN 0.205 nan 8.230 nan 0.000 0.469 147 T N 0.522 115.065 114.554 -0.018 0.000 3.755 147 T HA 0.556 4.908 4.350 0.003 0.000 0.327 147 T C -0.152 174.536 174.700 -0.020 0.000 0.801 147 T CA -0.190 61.890 62.100 -0.033 0.000 1.026 147 T CB -0.089 68.742 68.868 -0.061 0.000 1.040 147 T HN 0.810 nan 8.240 nan 0.000 0.470 148 G N 2.280 111.080 108.800 0.001 0.000 2.574 148 G HA2 0.484 4.446 3.960 0.003 0.000 0.248 148 G HA3 0.484 4.446 3.960 0.003 0.000 0.248 148 G C 1.301 176.203 174.900 0.003 0.000 1.422 148 G CA -0.498 44.611 45.100 0.016 0.000 1.051 148 G HN 0.757 nan 8.290 nan 0.000 0.560 149 I N -0.860 119.723 120.570 0.022 0.000 2.231 149 I HA -0.194 3.978 4.170 0.003 0.000 0.251 149 I C 0.209 176.335 176.117 0.015 0.000 1.076 149 I CA 1.568 62.878 61.300 0.017 0.000 1.347 149 I CB 0.148 38.166 38.000 0.030 0.000 1.038 149 I HN 0.152 nan 8.210 nan 0.000 0.429 150 D N 0.135 120.551 120.400 0.027 0.000 2.485 150 D HA 0.172 4.814 4.640 0.003 0.000 0.221 150 D C 1.121 177.362 176.300 -0.097 0.000 1.112 150 D CA -0.101 53.913 54.000 0.023 0.000 0.911 150 D CB 1.140 42.008 40.800 0.113 0.000 1.019 150 D HN -0.001 nan 8.370 nan 0.000 0.516 151 V N 3.354 123.129 119.914 -0.232 0.000 2.688 151 V HA -0.256 3.866 4.120 0.003 0.000 0.256 151 V C 1.391 177.173 176.094 -0.519 0.000 1.084 151 V CA 1.404 63.467 62.300 -0.395 0.000 1.103 151 V CB -0.979 30.516 31.823 -0.546 0.000 0.688 151 V HN 0.550 nan 8.190 nan 0.000 0.480 152 Y N -0.181 119.935 120.300 -0.308 0.000 2.517 152 Y HA 0.013 4.564 4.550 0.002 0.000 0.281 152 Y C 2.533 177.819 175.900 -1.024 0.000 1.125 152 Y CA 0.697 58.402 58.100 -0.658 0.000 1.283 152 Y CB -0.410 37.554 38.460 -0.827 0.000 1.042 152 Y HN 0.216 nan 8.280 nan 0.000 0.547 153 Q N 0.800 120.301 119.800 -0.497 0.000 2.096 153 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 153 Q C 1.733 177.512 176.000 -0.368 0.000 0.982 153 Q CA 2.005 57.597 55.803 -0.352 0.000 0.850 153 Q CB -0.038 28.689 28.738 -0.018 0.000 0.901 153 Q HN 0.385 nan 8.270 nan 0.000 0.422 154 N N 0.035 118.577 118.700 -0.263 0.000 2.120 154 N HA -0.153 4.589 4.740 0.003 0.000 0.188 154 N C 1.771 177.165 175.510 -0.193 0.000 1.024 154 N CA 1.238 54.169 53.050 -0.200 0.000 0.852 154 N CB -0.293 38.117 38.487 -0.129 0.000 1.003 154 N HN 0.315 nan 8.380 nan 0.000 0.424 155 L N -0.224 120.881 121.223 -0.197 0.000 2.046 155 L HA -0.156 4.185 4.340 0.003 0.000 0.208 155 L C 2.140 179.037 176.870 0.045 0.000 1.077 155 L CA 1.006 55.839 54.840 -0.012 0.000 0.747 155 L CB -0.669 41.460 42.059 0.116 0.000 0.896 155 L HN 0.084 nan 8.230 nan 0.000 0.432 156 Y N 0.301 120.407 120.300 -0.323 0.000 2.128 156 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 156 Y C 2.506 178.109 175.900 -0.496 0.000 1.154 156 Y CA 0.838 58.637 58.100 -0.502 0.000 1.149 156 Y CB -0.926 37.014 38.460 -0.866 0.000 0.976 156 Y HN 0.078 nan 8.280 nan 0.000 0.505 157 I N -0.154 120.094 120.570 -0.536 0.000 2.361 157 I HA -0.250 3.921 4.170 0.003 0.000 0.251 157 I C 2.149 178.183 176.117 -0.138 0.000 1.133 157 I CA 1.347 62.347 61.300 -0.500 0.000 1.413 157 I CB -0.337 37.414 38.000 -0.415 0.000 1.073 157 I HN 0.239 nan 8.210 nan 0.000 0.424 158 E N 0.413 120.583 120.200 -0.050 0.000 2.152 158 E HA -0.222 4.130 4.350 0.003 0.000 0.192 158 E C 1.791 178.441 176.600 0.084 0.000 0.983 158 E CA 1.010 57.418 56.400 0.014 0.000 0.818 158 E CB -0.097 29.621 29.700 0.031 0.000 0.758 158 E HN 0.421 nan 8.360 nan 0.000 0.467 159 N N 0.750 119.592 118.700 0.237 0.000 2.188 159 N HA -0.138 4.603 4.740 0.003 0.000 0.184 159 N C 1.623 177.308 175.510 0.291 0.000 1.018 159 N CA 1.403 54.673 53.050 0.368 0.000 0.858 159 N CB -0.024 38.854 38.487 0.652 0.000 0.989 159 N HN 0.110 nan 8.380 nan 0.000 0.426 160 A N 0.608 123.581 122.820 0.254 0.000 1.873 160 A HA -0.042 4.279 4.320 0.003 0.000 0.215 160 A C 2.287 179.927 177.584 0.093 0.000 1.186 160 A CA 1.198 53.381 52.037 0.245 0.000 0.616 160 A CB -0.837 18.376 19.000 0.355 0.000 0.823 160 A HN 0.389 nan 8.150 nan 0.000 0.442 161 I N -0.078 120.502 120.570 0.016 0.000 2.151 161 I HA -0.336 3.835 4.170 0.003 0.000 0.243 161 I C 2.960 179.031 176.117 -0.078 0.000 1.080 161 I CA 1.282 62.524 61.300 -0.096 0.000 1.339 161 I CB -0.321 37.630 38.000 -0.081 0.000 1.039 161 I HN 0.366 nan 8.210 nan 0.000 0.409 162 A N 0.520 123.284 122.820 -0.093 0.000 1.930 162 A HA -0.202 4.120 4.320 0.003 0.000 0.217 162 A C 2.086 179.625 177.584 -0.075 0.000 1.175 162 A CA 1.786 53.659 52.037 -0.274 0.000 0.627 162 A CB -0.617 17.724 19.000 -1.097 0.000 0.815 162 A HN 0.400 nan 8.150 nan 0.000 0.443 163 N N 0.233 119.009 118.700 0.126 0.000 2.084 163 N HA -0.097 4.644 4.740 0.003 0.000 0.190 163 N C 1.617 177.227 175.510 0.167 0.000 1.030 163 N CA 1.573 54.785 53.050 0.270 0.000 0.849 163 N CB -0.440 38.225 38.487 0.296 0.000 1.012 163 N HN 0.569 nan 8.380 nan 0.000 0.423 164 I N -0.133 120.466 120.570 0.048 0.000 2.286 164 I HA -0.293 3.879 4.170 0.003 0.000 0.248 164 I C 1.792 177.922 176.117 0.021 0.000 1.115 164 I CA 1.002 62.267 61.300 -0.057 0.000 1.392 164 I CB -0.282 37.521 38.000 -0.329 0.000 1.065 164 I HN 0.076 nan 8.210 nan 0.000 0.418 165 Y N 0.920 121.243 120.300 0.038 0.000 2.109 165 Y HA -0.219 4.333 4.550 0.003 0.000 0.285 165 Y C 2.695 178.672 175.900 0.130 0.000 1.131 165 Y CA 1.157 59.317 58.100 0.101 0.000 1.121 165 Y CB -1.141 37.344 38.460 0.041 0.000 0.987 165 Y HN 0.093 nan 8.280 nan 0.000 0.495 166 A N 0.532 123.524 122.820 0.288 0.000 1.873 166 A HA -0.306 4.016 4.320 0.003 0.000 0.218 166 A C 2.159 179.839 177.584 0.160 0.000 1.193 166 A CA 2.323 54.497 52.037 0.228 0.000 0.629 166 A CB -1.042 18.140 19.000 0.303 0.000 0.826 166 A HN 0.650 nan 8.150 nan 0.000 0.447 167 E N -0.799 119.492 120.200 0.152 0.000 2.338 167 E HA -0.135 4.217 4.350 0.003 0.000 0.197 167 E C 0.684 177.307 176.600 0.039 0.000 1.007 167 E CA 1.016 57.478 56.400 0.103 0.000 0.849 167 E CB -0.316 29.461 29.700 0.129 0.000 0.774 167 E HN 0.567 nan 8.360 nan 0.000 0.506 168 N N 0.174 118.877 118.700 0.005 0.000 2.276 168 N HA 0.067 4.808 4.740 0.003 0.000 0.212 168 N C 0.603 176.020 175.510 -0.156 0.000 1.127 168 N CA 0.731 53.693 53.050 -0.147 0.000 0.834 168 N CB 1.217 39.406 38.487 -0.496 0.000 1.014 168 N HN 0.470 nan 8.380 nan 0.000 0.491 169 G N 0.486 109.215 108.800 -0.117 0.000 2.234 169 G HA2 -0.290 3.671 3.960 0.003 0.000 0.235 169 G HA3 -0.290 3.671 3.960 0.003 0.000 0.235 169 G C -0.121 174.572 174.900 -0.344 0.000 0.997 169 G CA -0.330 44.614 45.100 -0.261 0.000 0.623 169 G HN 0.407 nan 8.290 nan 0.000 0.514 170 Y N 2.094 122.419 120.300 0.041 0.000 2.724 170 Y HA 0.533 5.084 4.550 0.002 0.000 0.354 170 Y C 2.084 177.984 175.900 0.001 0.000 1.270 170 Y CA -0.185 57.927 58.100 0.020 0.000 1.902 170 Y CB -0.259 38.224 38.460 0.038 0.000 1.981 170 Y HN 0.230 nan 8.280 nan 0.000 0.428 171 L N 0.090 121.350 121.223 0.061 0.000 2.056 171 L HA -0.199 4.143 4.340 0.003 0.000 0.207 171 L C 2.086 178.996 176.870 0.068 0.000 1.078 171 L CA 1.093 55.980 54.840 0.079 0.000 0.749 171 L CB -0.218 41.869 42.059 0.047 0.000 0.901 171 L HN 0.345 nan 8.230 nan 0.000 0.433 172 K N 0.171 120.590 120.400 0.032 0.000 2.097 172 K HA -0.100 4.221 4.320 0.003 0.000 0.205 172 K C 2.030 178.609 176.600 -0.036 0.000 1.050 172 K CA 0.927 57.220 56.287 0.010 0.000 0.938 172 K CB -0.198 32.301 32.500 -0.002 0.000 0.718 172 K HN 0.257 nan 8.250 nan 0.000 0.442 173 K N 0.408 120.751 120.400 -0.095 0.000 2.025 173 K HA -0.058 4.264 4.320 0.003 0.000 0.207 173 K C 2.271 178.737 176.600 -0.224 0.000 1.049 173 K CA 1.346 57.474 56.287 -0.265 0.000 0.933 173 K CB -0.397 31.714 32.500 -0.648 0.000 0.714 173 K HN 0.266 nan 8.250 nan 0.000 0.438 174 G N 1.665 110.395 108.800 -0.116 0.000 2.446 174 G HA2 -0.237 3.724 3.960 0.003 0.000 0.217 174 G HA3 -0.237 3.724 3.960 0.003 0.000 0.217 174 G C 1.647 176.436 174.900 -0.184 0.000 1.168 174 G CA 0.709 45.721 45.100 -0.146 0.000 0.771 174 G HN 0.174 nan 8.290 nan 0.000 0.551 175 I N 1.099 121.725 120.570 0.093 0.000 2.127 175 I HA -0.216 3.956 4.170 0.003 0.000 0.241 175 I C 2.496 178.621 176.117 0.012 0.000 1.075 175 I CA 1.912 63.328 61.300 0.193 0.000 1.334 175 I CB -0.304 37.823 38.000 0.211 0.000 1.040 175 I HN 0.290 nan 8.210 nan 0.000 0.405 176 D N 0.768 121.146 120.400 -0.038 0.000 2.104 176 D HA -0.215 4.426 4.640 0.003 0.000 0.194 176 D C 2.290 178.532 176.300 -0.096 0.000 0.994 176 D CA 1.292 55.257 54.000 -0.057 0.000 0.830 176 D CB 0.009 40.767 40.800 -0.069 0.000 0.959 176 D HN 0.124 nan 8.370 nan 0.000 0.452 177 L N -0.279 120.846 121.223 -0.163 0.000 1.990 177 L HA -0.202 4.140 4.340 0.003 0.000 0.213 177 L C 2.400 179.153 176.870 -0.195 0.000 1.072 177 L CA 1.578 56.296 54.840 -0.203 0.000 0.755 177 L CB -1.035 40.852 42.059 -0.286 0.000 0.889 177 L HN 0.212 nan 8.230 nan 0.000 0.432 178 F N 0.605 120.470 119.950 -0.143 0.000 2.120 178 F HA -0.242 4.287 4.527 0.003 0.000 0.300 178 F C 2.581 178.187 175.800 -0.323 0.000 1.095 178 F CA 1.331 59.170 58.000 -0.269 0.000 1.249 178 F CB -0.759 37.954 39.000 -0.479 0.000 0.995 178 F HN 0.195 nan 8.300 nan 0.000 0.480 179 E N -0.213 119.902 120.200 -0.142 0.000 2.058 179 E HA -0.257 4.095 4.350 0.003 0.000 0.194 179 E C 2.245 178.835 176.600 -0.017 0.000 0.997 179 E CA 1.453 57.812 56.400 -0.069 0.000 0.801 179 E CB -0.271 29.416 29.700 -0.021 0.000 0.746 179 E HN 0.480 nan 8.360 nan 0.000 0.450 180 Q N 0.092 119.877 119.800 -0.025 0.000 2.133 180 Q HA -0.228 4.113 4.340 0.003 0.000 0.208 180 Q C 2.279 178.286 176.000 0.011 0.000 0.991 180 Q CA 1.504 57.300 55.803 -0.012 0.000 0.867 180 Q CB -0.222 28.502 28.738 -0.024 0.000 0.911 180 Q HN 0.408 nan 8.270 nan 0.000 0.417 181 I N 0.353 120.943 120.570 0.033 0.000 2.163 181 I HA -0.288 3.884 4.170 0.003 0.000 0.240 181 I C 2.247 178.401 176.117 0.061 0.000 1.081 181 I CA 1.024 62.370 61.300 0.076 0.000 1.353 181 I CB -0.440 37.643 38.000 0.138 0.000 1.054 181 I HN 0.196 nan 8.210 nan 0.000 0.407 182 L N 0.744 121.995 121.223 0.047 0.000 2.081 182 L HA -0.256 4.085 4.340 0.003 0.000 0.212 182 L C 2.626 179.513 176.870 0.029 0.000 1.080 182 L CA 1.538 56.404 54.840 0.043 0.000 0.754 182 L CB -0.615 41.486 42.059 0.070 0.000 0.893 182 L HN 0.249 nan 8.230 nan 0.000 0.433 183 K N -0.056 120.358 120.400 0.024 0.000 2.097 183 K HA -0.185 4.137 4.320 0.003 0.000 0.205 183 K C 2.149 178.745 176.600 -0.006 0.000 1.050 183 K CA 1.253 57.547 56.287 0.011 0.000 0.938 183 K CB 0.076 32.581 32.500 0.009 0.000 0.718 183 K HN 0.379 nan 8.250 nan 0.000 0.442 184 Q N 0.054 119.853 119.800 -0.002 0.000 2.245 184 Q HA -0.054 4.287 4.340 0.003 0.000 0.201 184 Q C 2.013 177.989 176.000 -0.040 0.000 0.955 184 Q CA 0.755 56.548 55.803 -0.016 0.000 0.870 184 Q CB 0.110 28.845 28.738 -0.005 0.000 0.945 184 Q HN 0.295 nan 8.270 nan 0.000 0.461 185 L N 1.110 122.311 121.223 -0.037 0.000 2.109 185 L HA -0.178 4.164 4.340 0.003 0.000 0.207 185 L C 2.525 179.177 176.870 -0.363 0.000 1.086 185 L CA 1.291 56.033 54.840 -0.164 0.000 0.760 185 L CB -0.448 41.577 42.059 -0.057 0.000 0.910 185 L HN 0.337 nan 8.230 nan 0.000 0.437 186 E N 0.731 120.837 120.200 -0.157 0.000 2.160 186 E HA -0.244 4.108 4.350 0.003 0.000 0.195 186 E C 2.084 178.624 176.600 -0.100 0.000 0.991 186 E CA 1.313 57.654 56.400 -0.098 0.000 0.810 186 E CB -0.235 29.462 29.700 -0.006 0.000 0.742 186 E HN 0.432 nan 8.360 nan 0.000 0.466 187 A N 1.414 124.177 122.820 -0.094 0.000 1.874 187 A HA 0.047 4.368 4.320 0.003 0.000 0.214 187 A C 1.613 179.161 177.584 -0.061 0.000 1.189 187 A CA 0.487 52.490 52.037 -0.057 0.000 0.615 187 A CB -0.235 18.738 19.000 -0.046 0.000 0.830 187 A HN 0.194 nan 8.150 nan 0.000 0.443 188 L N -1.557 119.601 121.223 -0.108 0.000 2.895 188 L HA 0.394 4.736 4.340 0.003 0.000 0.168 188 L C 0.371 177.290 176.870 0.081 0.000 1.252 188 L CA 0.556 55.368 54.840 -0.046 0.000 1.305 188 L CB -0.576 41.443 42.059 -0.066 0.000 2.208 188 L HN 0.710 nan 8.230 nan 0.000 0.503 189 H N -2.086 117.089 119.070 0.175 0.000 2.876 189 H HA -0.034 4.523 4.556 0.003 0.000 0.220 189 H C -1.588 173.867 175.328 0.211 0.000 1.179 189 H CA -0.724 55.467 56.048 0.238 0.000 1.703 189 H CB 0.065 29.918 29.762 0.151 0.000 1.658 189 H HN 0.545 nan 8.280 nan 0.000 0.415 190 D N 0.984 121.555 120.400 0.285 0.000 2.527 190 D HA 0.358 5.000 4.640 0.003 0.000 0.233 190 D C -0.539 175.783 176.300 0.037 0.000 1.063 190 D CA -0.699 53.345 54.000 0.074 0.000 0.880 190 D CB 1.874 42.523 40.800 -0.251 0.000 1.457 190 D HN 0.476 nan 8.370 nan 0.000 0.475 191 N N 0.701 119.355 118.700 -0.077 0.000 2.946 191 N HA 0.034 4.776 4.740 0.003 0.000 0.213 191 N C -0.590 174.902 175.510 -0.030 0.000 1.440 191 N CA -0.041 52.915 53.050 -0.156 0.000 0.745 191 N CB 0.559 38.681 38.487 -0.608 0.000 1.471 191 N HN 0.264 nan 8.380 nan 0.000 0.569 192 E N 0.574 120.737 120.200 -0.062 0.000 2.435 192 E HA -0.057 4.295 4.350 0.003 0.000 0.195 192 E C 0.899 177.516 176.600 0.028 0.000 1.029 192 E CA 0.635 57.015 56.400 -0.034 0.000 0.865 192 E CB 0.370 30.008 29.700 -0.104 0.000 0.833 192 E HN 0.586 nan 8.360 nan 0.000 0.510 193 E N 0.094 120.321 120.200 0.045 0.000 2.072 193 E HA -0.185 4.167 4.350 0.003 0.000 0.191 193 E C 1.543 178.229 176.600 0.144 0.000 0.985 193 E CA 0.808 57.245 56.400 0.061 0.000 0.801 193 E CB -0.094 29.636 29.700 0.050 0.000 0.750 193 E HN 0.197 nan 8.360 nan 0.000 0.452 194 F N 2.291 122.269 119.950 0.047 0.000 2.134 194 F HA -0.240 4.289 4.527 0.003 0.000 0.299 194 F C 1.905 177.786 175.800 0.136 0.000 1.097 194 F CA 1.501 59.576 58.000 0.124 0.000 1.264 194 F CB -0.264 38.877 39.000 0.234 0.000 1.001 194 F HN -0.029 nan 8.300 nan 0.000 0.479 195 D N -0.019 120.429 120.400 0.081 0.000 2.116 195 D HA -0.190 4.452 4.640 0.003 0.000 0.193 195 D C 2.411 178.672 176.300 -0.064 0.000 0.998 195 D CA 1.888 55.888 54.000 -0.000 0.000 0.836 195 D CB -0.171 40.703 40.800 0.123 0.000 0.951 195 D HN 0.246 nan 8.370 nan 0.000 0.449 196 V N 0.760 120.656 119.914 -0.030 0.000 2.343 196 V HA -0.232 3.890 4.120 0.003 0.000 0.247 196 V C 2.505 178.579 176.094 -0.034 0.000 1.051 196 V CA 1.857 64.132 62.300 -0.042 0.000 1.036 196 V CB -0.375 31.417 31.823 -0.052 0.000 0.654 196 V HN 0.160 nan 8.190 nan 0.000 0.451 197 K N 0.150 120.530 120.400 -0.033 0.000 2.057 197 K HA -0.136 4.185 4.320 0.003 0.000 0.206 197 K C 2.131 178.703 176.600 -0.047 0.000 1.050 197 K CA 1.698 57.998 56.287 0.023 0.000 0.935 197 K CB -0.337 32.235 32.500 0.120 0.000 0.715 197 K HN 0.296 nan 8.250 nan 0.000 0.439 198 V N 0.989 120.750 119.914 -0.255 0.000 2.427 198 V HA -0.181 3.941 4.120 0.003 0.000 0.248 198 V C 1.987 177.945 176.094 -0.227 0.000 1.051 198 V CA 1.564 63.711 62.300 -0.256 0.000 1.048 198 V CB -0.413 31.227 31.823 -0.305 0.000 0.666 198 V HN 0.338 nan 8.190 nan 0.000 0.456 199 R N -1.227 119.205 120.500 -0.114 0.000 2.120 199 R HA -0.159 4.183 4.340 0.003 0.000 0.234 199 R C 2.258 178.524 176.300 -0.058 0.000 1.123 199 R CA 2.009 58.080 56.100 -0.048 0.000 0.975 199 R CB -0.652 29.634 30.300 -0.024 0.000 0.866 199 R HN 0.776 nan 8.270 nan 0.000 0.446 200 Y N 1.939 122.147 120.300 -0.153 0.000 2.200 200 Y HA -0.178 4.374 4.550 0.002 0.000 0.290 200 Y C 1.845 177.652 175.900 -0.155 0.000 1.137 200 Y CA 1.401 59.423 58.100 -0.129 0.000 1.163 200 Y CB 0.017 38.422 38.460 -0.093 0.000 0.988 200 Y HN 0.027 nan 8.280 nan 0.000 0.518 201 N N -0.770 117.708 118.700 -0.369 0.000 2.270 201 N HA -0.177 4.565 4.740 0.003 0.000 0.181 201 N C 1.661 176.759 175.510 -0.687 0.000 1.016 201 N CA 1.300 54.029 53.050 -0.535 0.000 0.870 201 N CB -0.712 37.524 38.487 -0.419 0.000 0.979 201 N HN 0.452 nan 8.380 nan 0.000 0.431 202 H N 1.640 120.114 119.070 -0.993 0.000 2.319 202 H HA 0.044 4.601 4.556 0.003 0.000 0.299 202 H C 1.820 176.991 175.328 -0.263 0.000 1.092 202 H CA 1.885 57.535 56.048 -0.663 0.000 1.302 202 H CB -0.415 29.098 29.762 -0.414 0.000 1.373 202 H HN 0.184 nan 8.280 nan 0.000 0.497 203 A N 1.008 123.679 122.820 -0.248 0.000 1.902 203 A HA -0.166 4.155 4.320 0.003 0.000 0.217 203 A C 2.450 179.959 177.584 -0.125 0.000 1.181 203 A CA 1.713 53.632 52.037 -0.197 0.000 0.623 203 A CB -0.416 18.490 19.000 -0.156 0.000 0.818 203 A HN 0.468 nan 8.150 nan 0.000 0.443 204 K N -0.505 119.748 120.400 -0.245 0.000 2.032 204 K HA -0.111 4.210 4.320 0.003 0.000 0.209 204 K C 2.315 178.941 176.600 0.043 0.000 1.048 204 K CA 1.243 57.447 56.287 -0.139 0.000 0.927 204 K CB -0.309 32.036 32.500 -0.258 0.000 0.712 204 K HN 0.455 nan 8.250 nan 0.000 0.441 205 A N 1.186 124.039 122.820 0.055 0.000 1.930 205 A HA -0.092 4.230 4.320 0.003 0.000 0.217 205 A C 2.098 179.755 177.584 0.122 0.000 1.175 205 A CA 1.044 53.175 52.037 0.156 0.000 0.627 205 A CB -0.513 18.669 19.000 0.303 0.000 0.815 205 A HN 0.153 nan 8.150 nan 0.000 0.443 206 L N -2.135 119.135 121.223 0.079 0.000 2.046 206 L HA -0.215 4.126 4.340 0.003 0.000 0.208 206 L C 2.560 179.428 176.870 -0.004 0.000 1.077 206 L CA 1.856 56.702 54.840 0.009 0.000 0.747 206 L CB -0.619 41.391 42.059 -0.082 0.000 0.896 206 L HN 0.596 nan 8.230 nan 0.000 0.432 207 Y N 0.625 120.901 120.300 -0.041 0.000 2.145 207 Y HA -0.243 4.309 4.550 0.002 0.000 0.286 207 Y C 2.284 178.189 175.900 0.007 0.000 1.145 207 Y CA 1.574 59.688 58.100 0.023 0.000 1.148 207 Y CB -0.095 38.416 38.460 0.085 0.000 0.981 207 Y HN 0.018 nan 8.280 nan 0.000 0.507 208 L N -0.163 121.177 121.223 0.195 0.000 2.465 208 L HA -0.120 4.221 4.340 0.003 0.000 0.224 208 L C 1.274 178.120 176.870 -0.039 0.000 1.145 208 L CA 1.208 56.109 54.840 0.101 0.000 0.834 208 L CB -0.298 41.846 42.059 0.140 0.000 0.944 208 L HN 0.145 nan 8.230 nan 0.000 0.451 209 D N -0.742 119.605 120.400 -0.088 0.000 2.340 209 D HA 0.013 4.655 4.640 0.003 0.000 0.217 209 D C 0.802 176.938 176.300 -0.273 0.000 1.081 209 D CA 0.215 54.139 54.000 -0.126 0.000 0.842 209 D CB 0.255 41.017 40.800 -0.063 0.000 0.934 209 D HN 0.080 nan 8.370 nan 0.000 0.511 210 S N -0.570 114.828 115.700 -0.505 0.000 3.490 210 S HA -0.243 4.229 4.470 0.003 0.000 0.301 210 S C 0.473 174.438 174.600 -1.058 0.000 1.233 210 S CA 0.200 57.773 58.200 -1.046 0.000 0.914 210 S CB -1.687 61.167 63.200 -0.577 0.000 1.047 210 S HN 0.488 nan 8.310 nan 0.000 0.602 211 R N 0.590 120.714 120.500 -0.627 0.000 3.657 211 R HA 0.255 4.596 4.340 0.003 0.000 0.220 211 R C 0.468 176.629 176.300 -0.233 0.000 1.548 211 R CA -0.240 55.656 56.100 -0.340 0.000 1.465 211 R CB -0.160 30.039 30.300 -0.168 0.000 1.330 211 R HN 0.412 nan 8.270 nan 0.000 0.707 212 Y N 0.832 121.100 120.300 -0.053 0.000 2.163 212 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 212 Y C 2.076 177.992 175.900 0.027 0.000 1.136 212 Y CA 1.048 59.134 58.100 -0.023 0.000 1.147 212 Y CB -0.091 38.346 38.460 -0.039 0.000 0.987 212 Y HN 0.350 nan 8.280 nan 0.000 0.509 213 E N 0.372 120.683 120.200 0.186 0.000 2.070 213 E HA -0.269 4.082 4.350 0.003 0.000 0.197 213 E C 2.002 178.667 176.600 0.109 0.000 1.004 213 E CA 1.741 58.224 56.400 0.139 0.000 0.805 213 E CB -0.294 29.471 29.700 0.108 0.000 0.744 213 E HN 0.606 nan 8.360 nan 0.000 0.451 214 E N 0.574 120.802 120.200 0.047 0.000 2.038 214 E HA -0.192 4.160 4.350 0.003 0.000 0.195 214 E C 2.219 178.839 176.600 0.034 0.000 1.000 214 E CA 1.308 57.715 56.400 0.012 0.000 0.803 214 E CB -0.142 29.527 29.700 -0.052 0.000 0.750 214 E HN 0.021 nan 8.360 nan 0.000 0.448 215 S N 0.403 116.118 115.700 0.024 0.000 2.353 215 S HA -0.191 4.280 4.470 0.003 0.000 0.222 215 S C 1.988 176.616 174.600 0.046 0.000 1.035 215 S CA 1.322 59.539 58.200 0.029 0.000 1.025 215 S CB -0.304 62.986 63.200 0.150 0.000 0.902 215 S HN 0.242 nan 8.310 nan 0.000 0.440 216 L N 0.677 121.952 121.223 0.086 0.000 2.079 216 L HA -0.069 4.273 4.340 0.003 0.000 0.210 216 L C 2.048 178.934 176.870 0.026 0.000 1.081 216 L CA 2.183 57.043 54.840 0.033 0.000 0.752 216 L CB -1.004 41.065 42.059 0.015 0.000 0.896 216 L HN 0.572 nan 8.230 nan 0.000 0.433 217 Y N -0.017 120.262 120.300 -0.034 0.000 2.128 217 Y HA -0.327 4.225 4.550 0.002 0.000 0.284 217 Y C 2.703 178.571 175.900 -0.052 0.000 1.154 217 Y CA 2.250 60.330 58.100 -0.034 0.000 1.149 217 Y CB -0.357 38.088 38.460 -0.026 0.000 0.976 217 Y HN 0.336 nan 8.280 nan 0.000 0.505 218 Q N -0.064 119.737 119.800 0.001 0.000 2.124 218 Q HA -0.120 4.221 4.340 0.003 0.000 0.202 218 Q C 2.203 178.104 176.000 -0.164 0.000 0.977 218 Q CA 1.997 57.741 55.803 -0.099 0.000 0.850 218 Q CB -0.488 28.197 28.738 -0.088 0.000 0.901 218 Q HN 0.462 nan 8.270 nan 0.000 0.429 219 V N 0.945 120.782 119.914 -0.129 0.000 2.323 219 V HA -0.222 3.900 4.120 0.003 0.000 0.244 219 V C 1.798 177.775 176.094 -0.196 0.000 1.041 219 V CA 1.740 63.965 62.300 -0.126 0.000 1.025 219 V CB -0.634 31.131 31.823 -0.095 0.000 0.656 219 V HN 0.425 nan 8.190 nan 0.000 0.451 220 N N 0.480 119.051 118.700 -0.216 0.000 2.137 220 N HA -0.231 4.510 4.740 0.003 0.000 0.190 220 N C 1.843 177.201 175.510 -0.252 0.000 1.017 220 N CA 1.648 54.561 53.050 -0.229 0.000 0.859 220 N CB -0.301 38.069 38.487 -0.195 0.000 1.002 220 N HN 0.494 nan 8.380 nan 0.000 0.428 221 K N 0.692 120.894 120.400 -0.330 0.000 2.103 221 K HA 0.073 4.394 4.320 0.003 0.000 0.204 221 K C 1.900 178.389 176.600 -0.185 0.000 1.052 221 K CA 0.993 57.102 56.287 -0.296 0.000 0.945 221 K CB -0.025 32.231 32.500 -0.407 0.000 0.722 221 K HN 0.110 nan 8.250 nan 0.000 0.443 222 A N 0.801 123.517 122.820 -0.172 0.000 1.929 222 A HA -0.061 4.260 4.320 0.003 0.000 0.216 222 A C 2.010 179.496 177.584 -0.163 0.000 1.176 222 A CA 1.086 53.044 52.037 -0.132 0.000 0.628 222 A CB -0.458 18.485 19.000 -0.096 0.000 0.816 222 A HN 0.297 nan 8.150 nan 0.000 0.444 223 I N -0.604 119.836 120.570 -0.216 0.000 2.179 223 I HA -0.255 3.917 4.170 0.003 0.000 0.242 223 I C 2.573 178.593 176.117 -0.162 0.000 1.088 223 I CA 1.684 62.829 61.300 -0.258 0.000 1.357 223 I CB -0.318 37.455 38.000 -0.379 0.000 1.051 223 I HN 0.457 nan 8.210 nan 0.000 0.409 224 E N 1.139 121.256 120.200 -0.138 0.000 2.118 224 E HA -0.242 4.110 4.350 0.003 0.000 0.195 224 E C 2.276 178.831 176.600 -0.075 0.000 0.992 224 E CA 1.473 57.819 56.400 -0.091 0.000 0.804 224 E CB -0.006 29.639 29.700 -0.091 0.000 0.741 224 E HN 0.502 nan 8.360 nan 0.000 0.458 225 I N -0.110 120.409 120.570 -0.085 0.000 2.333 225 I HA -0.184 3.987 4.170 0.003 0.000 0.246 225 I C 2.574 178.649 176.117 -0.069 0.000 1.106 225 I CA 0.375 61.636 61.300 -0.065 0.000 1.411 225 I CB -0.134 37.833 38.000 -0.055 0.000 1.082 225 I HN -0.007 nan 8.210 nan 0.000 0.420 226 S N -0.094 115.550 115.700 -0.094 0.000 2.387 226 S HA -0.232 4.240 4.470 0.003 0.000 0.230 226 S C 2.089 176.643 174.600 -0.077 0.000 1.035 226 S CA 1.550 59.687 58.200 -0.105 0.000 1.014 226 S CB -0.338 62.764 63.200 -0.162 0.000 0.836 226 S HN 0.510 nan 8.310 nan 0.000 0.466 227 C N 0.119 119.383 119.300 -0.060 0.000 2.464 227 C HA 0.177 4.639 4.460 0.003 0.000 0.278 227 C C 2.576 177.555 174.990 -0.018 0.000 1.375 227 C CA 0.132 59.135 59.018 -0.024 0.000 1.761 227 C CB -1.013 26.725 27.740 -0.003 0.000 1.944 227 C HN 0.549 nan 8.230 nan 0.000 0.509 228 R N 1.327 121.811 120.500 -0.028 0.000 2.161 228 R HA 0.086 4.428 4.340 0.003 0.000 0.213 228 R C 1.799 178.085 176.300 -0.023 0.000 1.055 228 R CA 0.981 57.068 56.100 -0.021 0.000 0.996 228 R CB -0.088 30.197 30.300 -0.024 0.000 0.901 228 R HN 0.708 nan 8.270 nan 0.000 0.456 229 I N -2.566 117.985 120.570 -0.032 0.000 3.883 229 I HA 0.201 4.372 4.170 0.003 0.000 0.326 229 I C -0.638 175.464 176.117 -0.024 0.000 1.283 229 I CA -0.093 61.188 61.300 -0.030 0.000 1.161 229 I CB 0.255 38.232 38.000 -0.039 0.000 1.012 229 I HN 0.038 nan 8.210 nan 0.000 0.421 230 N N 1.646 120.333 118.700 -0.021 0.000 2.815 230 N HA -0.175 4.567 4.740 0.003 0.000 0.249 230 N C -0.059 175.438 175.510 -0.022 0.000 1.114 230 N CA 1.182 54.225 53.050 -0.011 0.000 0.717 230 N CB -1.531 36.956 38.487 0.001 0.000 1.074 230 N HN 0.642 nan 8.380 nan 0.000 0.555 231 S N -0.134 115.537 115.700 -0.048 0.000 2.449 231 S HA 0.581 5.052 4.470 0.003 0.000 0.310 231 S C 1.113 175.641 174.600 -0.119 0.000 1.096 231 S CA -0.681 57.479 58.200 -0.067 0.000 1.095 231 S CB 0.853 64.015 63.200 -0.064 0.000 1.007 231 S HN 0.203 nan 8.310 nan 0.000 0.474 232 M N 4.128 123.655 119.600 -0.120 0.000 2.431 232 M HA 0.181 4.663 4.480 0.003 0.000 0.237 232 M C 1.914 178.090 176.300 -0.206 0.000 1.130 232 M CA -0.040 55.133 55.300 -0.213 0.000 1.002 232 M CB -0.349 32.179 32.600 -0.120 0.000 1.524 232 M HN 0.796 nan 8.290 nan 0.000 0.482 233 A N 1.254 123.982 122.820 -0.153 0.000 1.917 233 A HA -0.104 4.217 4.320 0.003 0.000 0.219 233 A C 1.827 179.291 177.584 -0.200 0.000 1.182 233 A CA 1.587 53.542 52.037 -0.137 0.000 0.633 233 A CB -0.261 18.684 19.000 -0.092 0.000 0.819 233 A HN 0.568 nan 8.150 nan 0.000 0.448 234 L N -1.606 119.461 121.223 -0.261 0.000 3.135 234 L HA 0.357 4.698 4.340 0.003 0.000 0.279 234 L C 1.610 178.239 176.870 -0.402 0.000 1.200 234 L CA -0.131 54.486 54.840 -0.371 0.000 1.016 234 L CB 0.387 42.191 42.059 -0.425 0.000 1.391 234 L HN 0.388 nan 8.230 nan 0.000 0.588 235 I N 0.366 120.697 120.570 -0.398 0.000 2.394 235 I HA -0.174 3.997 4.170 0.003 0.000 0.251 235 I C 2.174 178.084 176.117 -0.345 0.000 1.136 235 I CA 1.597 62.619 61.300 -0.463 0.000 1.425 235 I CB 0.188 37.806 38.000 -0.637 0.000 1.079 235 I HN 0.345 nan 8.210 nan 0.000 0.425 236 G N 0.522 109.142 108.800 -0.300 0.000 2.408 236 G HA2 -0.245 3.717 3.960 0.003 0.000 0.217 236 G HA3 -0.245 3.717 3.960 0.003 0.000 0.217 236 G C 1.427 176.295 174.900 -0.054 0.000 1.150 236 G CA 0.619 45.636 45.100 -0.139 0.000 0.776 236 G HN 0.530 nan 8.290 nan 0.000 0.542 237 Q N 0.351 120.143 119.800 -0.013 0.000 2.378 237 Q HA 0.168 4.510 4.340 0.003 0.000 0.205 237 Q C 2.366 178.393 176.000 0.046 0.000 0.954 237 Q CA 0.331 56.180 55.803 0.076 0.000 0.901 237 Q CB -0.389 28.243 28.738 -0.177 0.000 0.981 237 Q HN 0.480 nan 8.270 nan 0.000 0.483 238 L N -0.341 120.792 121.223 -0.151 0.000 2.072 238 L HA -0.112 4.229 4.340 0.003 0.000 0.205 238 L C 2.166 178.944 176.870 -0.153 0.000 1.079 238 L CA 1.175 55.926 54.840 -0.147 0.000 0.752 238 L CB -0.546 41.315 42.059 -0.331 0.000 0.906 238 L HN 0.052 nan 8.230 nan 0.000 0.436 239 Y N -1.441 118.833 120.300 -0.042 0.000 2.274 239 Y HA -0.307 4.245 4.550 0.002 0.000 0.290 239 Y C 2.496 178.368 175.900 -0.047 0.000 1.145 239 Y CA 1.572 59.641 58.100 -0.051 0.000 1.203 239 Y CB -0.683 37.767 38.460 -0.017 0.000 0.984 239 Y HN 0.114 nan 8.280 nan 0.000 0.533 240 Y N 0.875 121.235 120.300 0.099 0.000 2.145 240 Y HA -0.324 4.228 4.550 0.003 0.000 0.286 240 Y C 2.630 178.550 175.900 0.033 0.000 1.145 240 Y CA 2.121 60.316 58.100 0.158 0.000 1.148 240 Y CB -0.451 38.217 38.460 0.346 0.000 0.981 240 Y HN 0.138 nan 8.280 nan 0.000 0.507 241 Q N 0.717 120.609 119.800 0.153 0.000 2.079 241 Q HA -0.199 4.143 4.340 0.003 0.000 0.200 241 Q C 2.456 178.361 176.000 -0.158 0.000 0.974 241 Q CA 2.022 57.815 55.803 -0.016 0.000 0.840 241 Q CB -0.422 28.393 28.738 0.129 0.000 0.898 241 Q HN 0.492 nan 8.270 nan 0.000 0.430 242 R N -0.799 119.610 120.500 -0.151 0.000 2.103 242 R HA -0.151 4.191 4.340 0.003 0.000 0.242 242 R C 2.114 178.224 176.300 -0.315 0.000 1.142 242 R CA 1.756 57.735 56.100 -0.201 0.000 0.960 242 R CB -0.845 29.347 30.300 -0.180 0.000 0.858 242 R HN 0.444 nan 8.270 nan 0.000 0.439 243 G N 0.551 109.045 108.800 -0.510 0.000 2.446 243 G HA2 -0.258 3.704 3.960 0.003 0.000 0.217 243 G HA3 -0.258 3.704 3.960 0.003 0.000 0.217 243 G C 1.152 175.723 174.900 -0.547 0.000 1.168 243 G CA 0.775 45.325 45.100 -0.916 0.000 0.771 243 G HN 0.376 nan 8.290 nan 0.000 0.551 244 E N -0.155 119.795 120.200 -0.416 0.000 2.110 244 E HA -0.116 4.235 4.350 0.003 0.000 0.193 244 E C 2.672 179.292 176.600 0.034 0.000 0.988 244 E CA 0.981 57.291 56.400 -0.149 0.000 0.804 244 E CB -0.271 29.233 29.700 -0.327 0.000 0.745 244 E HN 0.445 nan 8.360 nan 0.000 0.458 245 C N 0.657 119.960 119.300 0.004 0.000 2.489 245 C HA -0.057 4.405 4.460 0.003 0.000 0.279 245 C C 2.748 177.691 174.990 -0.079 0.000 1.266 245 C CA 0.269 59.331 59.018 0.073 0.000 1.707 245 C CB -1.060 26.719 27.740 0.065 0.000 2.059 245 C HN 0.365 nan 8.230 nan 0.000 0.481 246 L N 0.538 121.635 121.223 -0.209 0.000 2.261 246 L HA -0.147 4.195 4.340 0.003 0.000 0.216 246 L C 2.760 179.599 176.870 -0.053 0.000 1.114 246 L CA 1.241 55.913 54.840 -0.280 0.000 0.777 246 L CB -0.711 41.075 42.059 -0.456 0.000 0.910 246 L HN 0.401 nan 8.230 nan 0.000 0.440 247 R N 0.173 120.646 120.500 -0.046 0.000 2.100 247 R HA -0.054 4.288 4.340 0.003 0.000 0.220 247 R C 2.094 178.366 176.300 -0.047 0.000 1.091 247 R CA 0.548 56.654 56.100 0.009 0.000 0.986 247 R CB 0.204 30.546 30.300 0.069 0.000 0.888 247 R HN 0.122 nan 8.270 nan 0.000 0.444 248 K N 0.515 120.819 120.400 -0.161 0.000 2.365 248 K HA -0.033 4.289 4.320 0.003 0.000 0.199 248 K C 1.583 178.007 176.600 -0.293 0.000 1.045 248 K CA 0.728 56.779 56.287 -0.394 0.000 0.962 248 K CB 0.217 32.078 32.500 -1.066 0.000 0.759 248 K HN 0.281 nan 8.250 nan 0.000 0.469 249 L N -0.084 121.082 121.223 -0.096 0.000 2.640 249 L HA 0.105 4.446 4.340 0.003 0.000 0.230 249 L C 0.097 177.051 176.870 0.141 0.000 1.123 249 L CA 0.014 54.898 54.840 0.075 0.000 0.900 249 L CB 0.035 42.237 42.059 0.239 0.000 1.146 249 L HN 0.170 nan 8.230 nan 0.000 0.484 250 E N -0.206 120.059 120.200 0.109 0.000 2.340 250 E HA -0.252 4.099 4.350 0.003 0.000 0.240 250 E C -0.511 176.171 176.600 0.136 0.000 1.154 250 E CA 0.052 56.507 56.400 0.091 0.000 0.717 250 E CB -0.802 28.917 29.700 0.032 0.000 1.250 250 E HN 0.276 nan 8.360 nan 0.000 0.386 251 Y N 0.535 120.827 120.300 -0.012 0.000 2.258 251 Y HA 0.087 4.638 4.550 0.002 0.000 0.345 251 Y C 1.312 177.213 175.900 0.001 0.000 1.303 251 Y CA 0.404 58.502 58.100 -0.005 0.000 1.537 251 Y CB 0.360 38.816 38.460 -0.007 0.000 1.383 251 Y HN 0.205 nan 8.280 nan 0.000 0.606 252 E N 0.842 121.134 120.200 0.154 0.000 2.502 252 E HA -0.143 4.209 4.350 0.003 0.000 0.261 252 E C 0.747 177.405 176.600 0.097 0.000 0.974 252 E CA -0.024 56.430 56.400 0.091 0.000 0.936 252 E CB 0.582 30.319 29.700 0.063 0.000 0.926 252 E HN 0.698 nan 8.360 nan 0.000 0.459 253 E N 3.540 123.783 120.200 0.072 0.000 2.169 253 E HA -0.312 4.040 4.350 0.003 0.000 0.202 253 E C 1.610 178.251 176.600 0.069 0.000 1.016 253 E CA 2.081 58.523 56.400 0.070 0.000 0.817 253 E CB -0.128 29.603 29.700 0.053 0.000 0.736 253 E HN 0.669 nan 8.360 nan 0.000 0.462 254 A N 0.884 123.737 122.820 0.056 0.000 1.849 254 A HA -0.249 4.072 4.320 0.003 0.000 0.217 254 A C 2.045 179.656 177.584 0.045 0.000 1.202 254 A CA 1.881 53.945 52.037 0.045 0.000 0.629 254 A CB -0.698 18.323 19.000 0.035 0.000 0.834 254 A HN 0.203 nan 8.150 nan 0.000 0.447 255 E N -0.107 120.128 120.200 0.058 0.000 2.204 255 E HA -0.138 4.213 4.350 0.003 0.000 0.195 255 E C 1.927 178.525 176.600 -0.002 0.000 0.990 255 E CA 0.969 57.394 56.400 0.042 0.000 0.821 255 E CB -0.440 29.314 29.700 0.091 0.000 0.750 255 E HN 0.771 nan 8.360 nan 0.000 0.477 256 I N 0.370 120.954 120.570 0.023 0.000 2.193 256 I HA -0.214 3.958 4.170 0.003 0.000 0.240 256 I C 2.271 178.429 176.117 0.069 0.000 1.084 256 I CA 1.010 62.307 61.300 -0.005 0.000 1.365 256 I CB -0.144 37.905 38.000 0.081 0.000 1.064 256 I HN -0.023 nan 8.210 nan 0.000 0.410 257 E N 0.837 121.122 120.200 0.141 0.000 2.106 257 E HA -0.233 4.118 4.350 0.003 0.000 0.192 257 E C 1.564 178.236 176.600 0.121 0.000 0.984 257 E CA 1.177 57.695 56.400 0.197 0.000 0.806 257 E CB -0.096 29.673 29.700 0.115 0.000 0.750 257 E HN 0.368 nan 8.360 nan 0.000 0.458 258 D N -0.180 120.245 120.400 0.042 0.000 2.108 258 D HA -0.218 4.423 4.640 0.003 0.000 0.190 258 D C 1.835 178.109 176.300 -0.042 0.000 0.995 258 D CA 2.099 56.093 54.000 -0.011 0.000 0.834 258 D CB -0.327 40.459 40.800 -0.022 0.000 0.967 258 D HN 0.181 nan 8.370 nan 0.000 0.446 259 A N -1.138 121.646 122.820 -0.060 0.000 1.997 259 A HA -0.237 4.085 4.320 0.003 0.000 0.221 259 A C 2.158 179.705 177.584 -0.061 0.000 1.172 259 A CA 1.757 53.755 52.037 -0.066 0.000 0.645 259 A CB -1.176 17.738 19.000 -0.142 0.000 0.813 259 A HN 0.493 nan 8.150 nan 0.000 0.454 260 Y N -0.010 120.293 120.300 0.005 0.000 2.206 260 Y HA -0.066 4.486 4.550 0.003 0.000 0.292 260 Y C 2.343 178.247 175.900 0.007 0.000 1.123 260 Y CA 1.476 59.592 58.100 0.027 0.000 1.142 260 Y CB -0.347 38.131 38.460 0.030 0.000 1.006 260 Y HN 0.321 nan 8.280 nan 0.000 0.518 261 K N 0.310 120.790 120.400 0.133 0.000 2.113 261 K HA -0.231 4.090 4.320 0.003 0.000 0.208 261 K C 1.912 178.489 176.600 -0.038 0.000 1.047 261 K CA 1.880 58.189 56.287 0.036 0.000 0.928 261 K CB -0.228 32.261 32.500 -0.020 0.000 0.716 261 K HN 0.261 nan 8.250 nan 0.000 0.446 262 K N 0.807 121.130 120.400 -0.129 0.000 2.001 262 K HA -0.071 4.250 4.320 0.003 0.000 0.208 262 K C 2.390 178.927 176.600 -0.105 0.000 1.048 262 K CA 1.149 57.274 56.287 -0.270 0.000 0.932 262 K CB -0.299 31.799 32.500 -0.670 0.000 0.715 262 K HN 0.165 nan 8.250 nan 0.000 0.437 263 A N 0.996 123.798 122.820 -0.031 0.000 1.915 263 A HA -0.302 4.020 4.320 0.003 0.000 0.220 263 A C 2.242 179.535 177.584 -0.485 0.000 1.198 263 A CA 2.487 54.405 52.037 -0.197 0.000 0.647 263 A CB -1.031 17.966 19.000 -0.004 0.000 0.825 263 A HN 0.324 nan 8.150 nan 0.000 0.456 264 S N -1.794 113.839 115.700 -0.113 0.000 2.356 264 S HA -0.161 4.310 4.470 0.003 0.000 0.223 264 S C 1.740 176.339 174.600 -0.003 0.000 1.032 264 S CA 1.564 59.776 58.200 0.021 0.000 1.005 264 S CB -0.550 62.722 63.200 0.121 0.000 0.867 264 S HN 0.628 nan 8.310 nan 0.000 0.449 265 F N 1.538 121.355 119.950 -0.222 0.000 2.087 265 F HA -0.154 4.375 4.527 0.003 0.000 0.299 265 F C 1.604 177.195 175.800 -0.349 0.000 1.100 265 F CA 1.809 59.615 58.000 -0.323 0.000 1.226 265 F CB -0.782 37.913 39.000 -0.507 0.000 0.983 265 F HN 0.287 nan 8.300 nan 0.000 0.479 266 F N -0.731 119.068 119.950 -0.251 0.000 2.234 266 F HA -0.146 4.383 4.527 0.002 0.000 0.299 266 F C 2.130 177.840 175.800 -0.149 0.000 1.087 266 F CA 0.955 58.769 58.000 -0.311 0.000 1.340 266 F CB -1.094 37.786 39.000 -0.198 0.000 1.031 266 F HN -0.053 nan 8.300 nan 0.000 0.500 267 F N 0.663 120.644 119.950 0.052 0.000 2.102 267 F HA -0.171 4.358 4.527 0.003 0.000 0.298 267 F C 2.261 178.020 175.800 -0.069 0.000 1.105 267 F CA 0.947 58.952 58.000 0.008 0.000 1.239 267 F CB -1.329 37.712 39.000 0.068 0.000 0.991 267 F HN -0.039 nan 8.300 nan 0.000 0.474 268 D N 0.300 120.756 120.400 0.094 0.000 2.078 268 D HA -0.154 4.488 4.640 0.003 0.000 0.193 268 D C 2.517 178.755 176.300 -0.104 0.000 0.990 268 D CA 1.033 55.032 54.000 -0.002 0.000 0.827 268 D CB -0.558 40.241 40.800 -0.003 0.000 0.975 268 D HN 0.010 nan 8.370 nan 0.000 0.451 269 I N 0.950 121.358 120.570 -0.270 0.000 2.145 269 I HA -0.236 3.936 4.170 0.003 0.000 0.244 269 I C 2.188 178.220 176.117 -0.141 0.000 1.075 269 I CA 1.100 62.212 61.300 -0.314 0.000 1.332 269 I CB -0.887 36.699 38.000 -0.690 0.000 1.033 269 I HN 0.083 nan 8.210 nan 0.000 0.410 270 L N -0.198 120.980 121.223 -0.074 0.000 2.612 270 L HA 0.060 4.401 4.340 0.003 0.000 0.230 270 L C 0.370 177.187 176.870 -0.089 0.000 1.140 270 L CA 0.072 54.891 54.840 -0.034 0.000 0.896 270 L CB -0.541 41.536 42.059 0.030 0.000 1.065 270 L HN 0.291 nan 8.230 nan 0.000 0.447 271 E N 0.609 120.721 120.200 -0.147 0.000 2.269 271 E HA -0.246 4.105 4.350 0.003 0.000 0.223 271 E C 0.081 176.334 176.600 -0.578 0.000 1.244 271 E CA 0.346 56.514 56.400 -0.386 0.000 0.713 271 E CB -0.994 28.573 29.700 -0.222 0.000 1.178 271 E HN 0.493 nan 8.360 nan 0.000 0.370 272 M N 0.983 120.390 119.600 -0.322 0.000 3.028 272 M HA 0.128 4.610 4.480 0.003 0.000 0.296 272 M C 0.897 177.094 176.300 -0.172 0.000 1.314 272 M CA -0.340 54.858 55.300 -0.170 0.000 1.383 272 M CB 0.365 32.956 32.600 -0.015 0.000 1.128 272 M HN 0.173 nan 8.290 nan 0.000 0.544 273 H N 0.540 119.606 119.070 -0.007 0.000 2.395 273 H HA -0.001 4.556 4.556 0.003 0.000 0.299 273 H C 1.999 177.273 175.328 -0.090 0.000 1.070 273 H CA 1.562 57.590 56.048 -0.033 0.000 1.356 273 H CB -0.074 29.674 29.762 -0.024 0.000 1.401 273 H HN 0.699 nan 8.280 nan 0.000 0.524 274 A N 1.032 123.830 122.820 -0.036 0.000 1.851 274 A HA -0.209 4.113 4.320 0.003 0.000 0.216 274 A C 2.108 179.509 177.584 -0.306 0.000 1.195 274 A CA 1.495 53.417 52.037 -0.192 0.000 0.622 274 A CB -1.216 17.603 19.000 -0.302 0.000 0.831 274 A HN 0.337 nan 8.150 nan 0.000 0.444 275 Y N -0.079 119.988 120.300 -0.388 0.000 2.274 275 Y HA -0.190 4.362 4.550 0.003 0.000 0.290 275 Y C 2.411 177.879 175.900 -0.720 0.000 1.145 275 Y CA 1.811 59.478 58.100 -0.722 0.000 1.203 275 Y CB -0.228 37.479 38.460 -1.255 0.000 0.984 275 Y HN 0.327 nan 8.280 nan 0.000 0.533 276 K N 0.908 121.135 120.400 -0.287 0.000 2.057 276 K HA -0.188 4.134 4.320 0.003 0.000 0.206 276 K C 1.927 178.555 176.600 0.047 0.000 1.050 276 K CA 1.642 57.937 56.287 0.013 0.000 0.935 276 K CB -0.244 32.336 32.500 0.134 0.000 0.715 276 K HN 0.388 nan 8.250 nan 0.000 0.439 277 E N -0.234 119.960 120.200 -0.010 0.000 2.013 277 E HA -0.271 4.081 4.350 0.003 0.000 0.202 277 E C 1.830 178.432 176.600 0.004 0.000 1.018 277 E CA 1.685 58.083 56.400 -0.003 0.000 0.834 277 E CB -0.398 29.281 29.700 -0.035 0.000 0.770 277 E HN 0.357 nan 8.360 nan 0.000 0.459 278 A N 1.850 124.650 122.820 -0.034 0.000 1.915 278 A HA -0.256 4.066 4.320 0.003 0.000 0.220 278 A C 2.272 179.906 177.584 0.083 0.000 1.198 278 A CA 1.871 53.908 52.037 -0.000 0.000 0.647 278 A CB -1.091 17.873 19.000 -0.060 0.000 0.825 278 A HN 0.512 nan 8.150 nan 0.000 0.456 279 L N 0.360 121.666 121.223 0.138 0.000 2.013 279 L HA -0.151 4.190 4.340 0.003 0.000 0.212 279 L C 2.396 179.339 176.870 0.122 0.000 1.073 279 L CA 2.675 57.666 54.840 0.252 0.000 0.753 279 L CB -1.063 41.244 42.059 0.414 0.000 0.890 279 L HN 0.302 nan 8.230 nan 0.000 0.432 280 V N 0.109 120.082 119.914 0.098 0.000 2.667 280 V HA -0.221 3.900 4.120 0.003 0.000 0.252 280 V C 2.228 178.337 176.094 0.026 0.000 1.065 280 V CA 1.569 63.902 62.300 0.055 0.000 1.083 280 V CB -1.062 30.795 31.823 0.057 0.000 0.692 280 V HN 0.506 nan 8.190 nan 0.000 0.468 281 N N 0.562 119.281 118.700 0.032 0.000 2.025 281 N HA -0.181 4.561 4.740 0.003 0.000 0.194 281 N C 1.853 177.368 175.510 0.007 0.000 1.044 281 N CA 1.292 54.355 53.050 0.021 0.000 0.851 281 N CB -0.172 38.331 38.487 0.027 0.000 1.036 281 N HN 0.353 nan 8.380 nan 0.000 0.422 282 K N 1.058 121.463 120.400 0.009 0.000 2.026 282 K HA -0.046 4.276 4.320 0.003 0.000 0.208 282 K C 1.945 178.490 176.600 -0.091 0.000 1.048 282 K CA 0.661 56.932 56.287 -0.027 0.000 0.929 282 K CB -0.625 31.858 32.500 -0.027 0.000 0.713 282 K HN 0.225 nan 8.250 nan 0.000 0.439 283 I N 2.135 122.622 120.570 -0.137 0.000 2.335 283 I HA -0.244 3.928 4.170 0.003 0.000 0.251 283 I C 2.295 178.370 176.117 -0.069 0.000 1.129 283 I CA 1.547 62.756 61.300 -0.152 0.000 1.402 283 I CB -1.101 36.815 38.000 -0.140 0.000 1.069 283 I HN 0.166 nan 8.210 nan 0.000 0.424 284 S N 0.054 115.730 115.700 -0.040 0.000 2.387 284 S HA -0.008 4.464 4.470 0.003 0.000 0.221 284 S C 2.098 176.690 174.600 -0.014 0.000 1.041 284 S CA 0.070 58.259 58.200 -0.019 0.000 0.959 284 S CB -0.266 62.929 63.200 -0.009 0.000 0.843 284 S HN 0.309 nan 8.310 nan 0.000 0.488 285 R N 0.419 120.913 120.500 -0.011 0.000 2.088 285 R HA 0.089 4.431 4.340 0.003 0.000 0.232 285 R C 1.015 177.316 176.300 0.002 0.000 1.136 285 R CA 0.834 56.934 56.100 -0.000 0.000 0.926 285 R CB -0.721 29.584 30.300 0.009 0.000 0.837 285 R HN 0.309 nan 8.270 nan 0.000 0.429 286 L N 0.000 121.222 121.223 -0.002 0.000 2.949 286 L HA 0.000 4.342 4.340 0.003 0.000 0.249 286 L CA 0.000 54.845 54.840 0.008 0.000 0.813 286 L CB 0.000 42.067 42.059 0.013 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502