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 1pxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNPIDScWRG DSNWDQNRMK LADcAVGFGS STMGGKGGDF YTVTSTDDNP DATA SEQUENCE VNPTPGTLRY GATREKALWI IFSQNMNIKL KMPLYVAGHK TIDGRGADVH DATA SEQUENCE LGNGGPcLFM RKVSHVILHS LHIHGcNTSV LGDVLVSESI GVEPVHAQDG DATA SEQUENCE DAITMRNVTN AWIDHNSLSD CSDGLIDVTL GSTGITISNN HFFNHHKVML DATA SEQUENCE LGHDDTYDDD KSMKVTVAFN QFGPNAGQRM PRARYGLVHV ANNNYDPWNI DATA SEQUENCE YAIGGSSNPT ILSEGNSFTA PSESYKKEVT KRIGcESPSA cANWVWRSTR DATA SEQUENCE DAFINGAYFV SSGKTEETNI YNSNEAFKVE NGNAAPQLTK NAGVVT 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.194 176.300 -0.177 0.000 2.045 1 D CA 0.000 53.910 54.000 -0.150 0.000 0.868 1 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 2 N N 0.034 118.566 118.700 -0.279 0.000 2.502 2 N HA 0.614 5.354 4.740 0.000 0.000 0.280 2 N C -2.333 172.949 175.510 -0.380 0.000 1.223 2 N CA -1.388 51.395 53.050 -0.446 0.000 0.966 2 N CB 0.581 38.495 38.487 -0.956 0.000 1.203 2 N HN -0.025 nan 8.380 nan 0.000 0.565 3 P HA -0.014 nan 4.420 nan 0.000 0.223 3 P C 0.651 177.871 177.300 -0.133 0.000 1.144 3 P CA 1.000 64.017 63.100 -0.139 0.000 0.783 3 P CB 0.134 31.855 31.700 0.034 0.000 0.771 4 I N -0.746 119.697 120.570 -0.211 0.000 2.270 4 I HA -0.131 4.039 4.170 0.000 0.000 0.239 4 I C 1.724 177.881 176.117 0.066 0.000 1.080 4 I CA 1.294 62.603 61.300 0.015 0.000 1.383 4 I CB -0.526 37.568 38.000 0.156 0.000 1.097 4 I HN -0.190 nan 8.210 nan 0.000 0.420 5 D N 0.581 120.935 120.400 -0.076 0.000 2.218 5 D HA -0.143 4.497 4.640 0.000 0.000 0.204 5 D C 2.317 178.374 176.300 -0.405 0.000 0.976 5 D CA 1.567 55.381 54.000 -0.310 0.000 0.853 5 D CB -0.184 40.453 40.800 -0.273 0.000 0.939 5 D HN 0.316 nan 8.370 nan 0.000 0.481 6 S N -0.578 114.988 115.700 -0.223 0.000 2.474 6 S HA -0.150 4.320 4.470 0.000 0.000 0.235 6 S C 2.218 176.754 174.600 -0.106 0.000 0.997 6 S CA 0.633 58.728 58.200 -0.174 0.000 0.949 6 S CB -0.766 62.365 63.200 -0.115 0.000 0.766 6 S HN 0.458 nan 8.310 nan 0.000 0.517 7 c N 1.664 120.245 118.600 -0.031 0.000 2.446 7 c HA 0.202 4.772 4.570 0.000 0.000 0.279 7 c C 2.179 176.378 174.090 0.182 0.000 1.366 7 c CA 0.527 56.907 56.329 0.086 0.000 1.763 7 c CB -1.337 41.259 42.510 0.144 0.000 1.929 7 c HN 0.912 nan 8.230 nan 0.000 0.509 8 W N -1.034 120.300 121.300 0.057 0.000 2.592 8 W HA 0.410 5.070 4.660 0.000 0.000 0.306 8 W C 1.507 178.075 176.519 0.083 0.000 0.991 8 W CA -0.344 57.045 57.345 0.074 0.000 1.430 8 W CB -0.714 28.797 29.460 0.086 0.000 1.017 8 W HN 0.054 nan 8.180 nan 0.000 0.557 9 R N 1.695 121.841 120.500 -0.590 0.000 2.391 9 R HA 0.170 4.510 4.340 0.000 0.000 0.249 9 R C 1.785 177.968 176.300 -0.194 0.000 0.957 9 R CA 0.391 56.162 56.100 -0.548 0.000 1.093 9 R CB 0.226 29.999 30.300 -0.878 0.000 1.156 9 R HN 0.123 nan 8.270 nan 0.000 0.526 10 G N 1.847 110.594 108.800 -0.087 0.000 2.190 10 G HA2 -0.276 3.684 3.960 0.000 0.000 0.295 10 G HA3 -0.276 3.684 3.960 0.000 0.000 0.295 10 G C 0.577 175.473 174.900 -0.006 0.000 1.507 10 G CA 0.994 46.072 45.100 -0.037 0.000 1.034 10 G HN 0.347 nan 8.290 nan 0.000 0.483 11 D N -1.590 118.817 120.400 0.011 0.000 2.259 11 D HA 0.124 4.765 4.640 0.000 0.000 0.216 11 D C 1.478 177.792 176.300 0.023 0.000 0.961 11 D CA 0.504 54.510 54.000 0.010 0.000 0.878 11 D CB -0.323 40.478 40.800 0.003 0.000 1.009 11 D HN 0.240 nan 8.370 nan 0.000 0.490 12 S N 0.320 116.043 115.700 0.038 0.000 2.573 12 S HA 0.132 4.602 4.470 0.000 0.000 0.277 12 S C -0.022 174.615 174.600 0.061 0.000 1.346 12 S CA -0.431 57.793 58.200 0.039 0.000 1.034 12 S CB 0.172 63.401 63.200 0.049 0.000 0.879 12 S HN 0.233 nan 8.310 nan 0.000 0.528 13 N N 3.072 121.778 118.700 0.010 0.000 2.434 13 N HA 0.128 4.868 4.740 0.000 0.000 0.272 13 N C 1.188 176.680 175.510 -0.030 0.000 1.040 13 N CA -0.552 52.470 53.050 -0.047 0.000 0.956 13 N CB 0.668 39.057 38.487 -0.164 0.000 1.108 13 N HN 0.835 nan 8.380 nan 0.000 0.481 14 W N 3.115 124.489 121.300 0.123 0.000 2.350 14 W HA -0.159 4.502 4.660 0.000 0.000 0.289 14 W C 0.755 177.301 176.519 0.044 0.000 1.215 14 W CA 0.990 58.420 57.345 0.143 0.000 1.236 14 W CB -0.512 29.121 29.460 0.288 0.000 1.130 14 W HN 0.497 nan 8.180 nan 0.000 0.541 15 D N 0.305 120.305 120.400 -0.666 0.000 2.263 15 D HA -0.231 4.409 4.640 0.000 0.000 0.208 15 D C 1.677 177.825 176.300 -0.252 0.000 0.971 15 D CA 1.032 54.664 54.000 -0.613 0.000 0.867 15 D CB -0.595 39.618 40.800 -0.979 0.000 0.929 15 D HN 0.186 nan 8.370 nan 0.000 0.492 16 Q N 0.322 120.012 119.800 -0.182 0.000 2.424 16 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 16 Q C 0.190 176.164 176.000 -0.043 0.000 0.933 16 Q CA 0.219 55.955 55.803 -0.112 0.000 0.929 16 Q CB 0.145 28.826 28.738 -0.094 0.000 1.037 16 Q HN 0.491 nan 8.270 nan 0.000 0.511 17 N N -0.081 118.626 118.700 0.012 0.000 2.673 17 N HA 0.150 4.890 4.740 0.000 0.000 0.265 17 N C 0.386 175.930 175.510 0.057 0.000 1.709 17 N CA -0.040 53.033 53.050 0.038 0.000 0.792 17 N CB 0.427 38.948 38.487 0.057 0.000 1.286 17 N HN -0.075 nan 8.380 nan 0.000 0.506 18 R N 0.192 120.714 120.500 0.037 0.000 2.105 18 R HA -0.012 4.328 4.340 0.000 0.000 0.239 18 R C 1.595 177.682 176.300 -0.355 0.000 1.135 18 R CA 1.398 57.495 56.100 -0.006 0.000 0.967 18 R CB 0.008 30.324 30.300 0.026 0.000 0.861 18 R HN 0.493 nan 8.270 nan 0.000 0.442 19 M N 0.458 119.733 119.600 -0.542 0.000 2.686 19 M HA -0.048 4.432 4.480 0.000 0.000 0.246 19 M C 1.809 177.936 176.300 -0.288 0.000 1.096 19 M CA 0.757 55.539 55.300 -0.864 0.000 1.076 19 M CB 0.052 32.202 32.600 -0.750 0.000 1.504 19 M HN -0.143 nan 8.290 nan 0.000 0.524 20 K N 1.840 122.171 120.400 -0.115 0.000 2.209 20 K HA -0.151 4.169 4.320 0.000 0.000 0.204 20 K C 1.583 178.221 176.600 0.064 0.000 1.048 20 K CA 1.186 57.486 56.287 0.021 0.000 0.940 20 K CB -0.600 31.959 32.500 0.098 0.000 0.729 20 K HN 0.285 nan 8.250 nan 0.000 0.451 21 L N 0.461 121.660 121.223 -0.041 0.000 2.081 21 L HA -0.097 4.243 4.340 0.000 0.000 0.212 21 L C 1.965 178.961 176.870 0.209 0.000 1.080 21 L CA 2.285 57.034 54.840 -0.151 0.000 0.754 21 L CB -0.945 40.825 42.059 -0.482 0.000 0.893 21 L HN 0.225 nan 8.230 nan 0.000 0.433 22 A N -1.513 121.491 122.820 0.308 0.000 2.209 22 A HA -0.084 4.236 4.320 0.000 0.000 0.212 22 A C 1.504 179.202 177.584 0.190 0.000 1.158 22 A CA 1.228 53.487 52.037 0.371 0.000 0.742 22 A CB -0.573 18.682 19.000 0.425 0.000 0.790 22 A HN 0.566 nan 8.150 nan 0.000 0.472 23 D N -1.473 119.009 120.400 0.137 0.000 2.340 23 D HA 0.111 4.751 4.640 0.000 0.000 0.217 23 D C 0.628 176.949 176.300 0.034 0.000 1.081 23 D CA 0.241 54.281 54.000 0.068 0.000 0.842 23 D CB 0.124 40.964 40.800 0.068 0.000 0.934 23 D HN 0.423 nan 8.370 nan 0.000 0.511 24 c N 0.808 119.440 118.600 0.054 0.000 3.183 24 c HA 0.506 5.076 4.570 0.000 0.000 0.285 24 c C 1.259 175.235 174.090 -0.191 0.000 1.313 24 c CA -0.783 55.593 56.329 0.078 0.000 1.711 24 c CB -0.740 42.007 42.510 0.394 0.000 2.135 24 c HN 0.242 nan 8.230 nan 0.000 0.651 25 A N 1.393 123.802 122.820 -0.685 0.000 2.407 25 A HA 0.563 4.883 4.320 0.000 0.000 0.248 25 A C 0.236 177.458 177.584 -0.602 0.000 1.082 25 A CA 0.251 51.568 52.037 -1.200 0.000 0.785 25 A CB 0.302 18.208 19.000 -1.822 0.000 1.020 25 A HN 0.713 nan 8.150 nan 0.000 0.489 26 V N -0.354 119.224 119.914 -0.561 0.000 3.158 26 V HA 0.991 5.111 4.120 0.000 0.000 0.315 26 V C 0.714 176.508 176.094 -0.499 0.000 1.148 26 V CA 0.045 62.064 62.300 -0.469 0.000 1.042 26 V CB 0.616 32.085 31.823 -0.589 0.000 1.101 26 V HN 2.777 nan 8.190 nan 0.000 0.448 27 G N 0.423 108.932 108.800 -0.485 0.000 2.593 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 27 G C -0.232 174.467 174.900 -0.335 0.000 1.312 27 G CA 0.550 45.325 45.100 -0.541 0.000 0.896 27 G HN 1.185 nan 8.290 nan 0.000 0.574 28 F N 1.753 121.769 119.950 0.111 0.000 2.365 28 F HA 0.186 4.713 4.527 0.000 0.000 0.300 28 F C 2.753 178.556 175.800 0.005 0.000 1.090 28 F CA 1.700 59.773 58.000 0.123 0.000 1.408 28 F CB -0.321 38.790 39.000 0.185 0.000 1.060 28 F HN 0.613 nan 8.300 nan 0.000 0.534 29 G N -1.060 107.792 108.800 0.087 0.000 3.181 29 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 29 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 29 G C 1.513 176.312 174.900 -0.168 0.000 1.182 29 G CA 0.606 45.693 45.100 -0.022 0.000 0.791 29 G HN 0.370 nan 8.290 nan 0.000 0.537 30 S N -0.110 115.481 115.700 -0.181 0.000 2.442 30 S HA -0.073 4.397 4.470 0.000 0.000 0.236 30 S C 2.087 176.605 174.600 -0.136 0.000 1.007 30 S CA 1.452 59.508 58.200 -0.240 0.000 0.965 30 S CB -0.140 62.944 63.200 -0.195 0.000 0.773 30 S HN 0.110 nan 8.310 nan 0.000 0.504 31 S N 1.164 116.838 115.700 -0.044 0.000 2.593 31 S HA 0.141 4.611 4.470 0.000 0.000 0.217 31 S C 0.417 175.091 174.600 0.124 0.000 0.966 31 S CA 0.046 58.273 58.200 0.044 0.000 0.914 31 S CB -0.279 62.969 63.200 0.079 0.000 0.776 31 S HN 0.621 nan 8.310 nan 0.000 0.523 32 T N 3.719 118.302 114.554 0.048 0.000 2.829 32 T HA 0.079 4.429 4.350 0.000 0.000 0.293 32 T C 1.160 176.016 174.700 0.260 0.000 0.970 32 T CA 0.370 62.560 62.100 0.151 0.000 1.168 32 T CB 0.371 69.308 68.868 0.115 0.000 0.911 32 T HN 0.464 nan 8.240 nan 0.000 0.535 33 M N 1.777 121.626 119.600 0.415 0.000 2.308 33 M HA 0.420 4.900 4.480 0.000 0.000 0.269 33 M C 1.229 177.670 176.300 0.234 0.000 1.040 33 M CA -0.058 55.388 55.300 0.243 0.000 1.024 33 M CB 0.026 32.701 32.600 0.126 0.000 1.465 33 M HN 0.703 nan 8.290 nan 0.000 0.517 34 G N 1.686 110.600 108.800 0.191 0.000 2.596 34 G HA2 -0.328 3.632 3.960 0.000 0.000 0.295 34 G HA3 -0.328 3.632 3.960 0.000 0.000 0.295 34 G C 0.563 175.530 174.900 0.112 0.000 1.240 34 G CA 0.104 45.238 45.100 0.058 0.000 0.985 34 G HN 0.784 nan 8.290 nan 0.000 0.555 35 G N 0.546 109.390 108.800 0.073 0.000 3.383 35 G HA2 0.395 4.355 3.960 0.000 0.000 0.251 35 G HA3 0.395 4.355 3.960 0.000 0.000 0.251 35 G C 0.648 175.746 174.900 0.330 0.000 1.203 35 G CA 0.991 46.206 45.100 0.192 0.000 0.852 35 G HN 0.768 nan 8.290 nan 0.000 0.531 36 K N 0.562 121.179 120.400 0.361 0.000 2.489 36 K HA 0.295 4.615 4.320 0.000 0.000 0.278 36 K C 1.400 178.035 176.600 0.060 0.000 1.000 36 K CA 0.830 57.255 56.287 0.230 0.000 1.012 36 K CB 0.091 32.713 32.500 0.204 0.000 0.903 36 K HN 0.323 nan 8.250 nan 0.000 0.485 37 G N 2.420 111.195 108.800 -0.043 0.000 2.205 37 G HA2 -0.258 3.703 3.960 0.000 0.000 0.261 37 G HA3 -0.258 3.703 3.960 0.000 0.000 0.261 37 G C 0.422 175.274 174.900 -0.081 0.000 0.980 37 G CA 0.237 45.295 45.100 -0.071 0.000 0.632 37 G HN 0.970 nan 8.290 nan 0.000 0.533 38 G N -0.737 108.024 108.800 -0.065 0.000 2.531 38 G HA2 0.522 4.482 3.960 0.000 0.000 0.281 38 G HA3 0.522 4.482 3.960 0.000 0.000 0.281 38 G C -0.614 174.218 174.900 -0.114 0.000 1.382 38 G CA 0.085 45.151 45.100 -0.057 0.000 1.045 38 G HN 0.177 nan 8.290 nan 0.000 0.533 39 D N -0.646 119.722 120.400 -0.053 0.000 2.283 39 D HA 0.369 5.009 4.640 0.000 0.000 0.248 39 D C -0.225 176.068 176.300 -0.011 0.000 1.072 39 D CA -0.057 53.921 54.000 -0.037 0.000 0.929 39 D CB 1.160 41.999 40.800 0.065 0.000 1.182 39 D HN -0.003 nan 8.370 nan 0.000 0.433 40 F N 1.064 121.094 119.950 0.134 0.000 2.506 40 F HA 0.146 4.674 4.527 0.000 0.000 0.351 40 F C 0.304 176.230 175.800 0.209 0.000 1.136 40 F CA -0.033 58.073 58.000 0.176 0.000 1.298 40 F CB 0.266 39.321 39.000 0.092 0.000 1.145 40 F HN 0.177 nan 8.300 nan 0.000 0.593 41 Y N 1.289 121.756 120.300 0.278 0.000 2.386 41 Y HA 0.417 4.968 4.550 0.000 0.000 0.334 41 Y C -0.783 175.160 175.900 0.072 0.000 1.002 41 Y CA -0.744 57.442 58.100 0.143 0.000 1.068 41 Y CB 1.429 39.949 38.460 0.099 0.000 1.203 41 Y HN 0.526 nan 8.280 nan 0.000 0.443 42 T N 6.216 120.454 114.554 -0.526 0.000 2.767 42 T HA 0.389 4.739 4.350 0.000 0.000 0.284 42 T C -0.810 173.523 174.700 -0.613 0.000 0.973 42 T CA -0.506 61.344 62.100 -0.417 0.000 0.996 42 T CB 0.899 69.632 68.868 -0.225 0.000 0.927 42 T HN 0.437 nan 8.240 nan 0.000 0.456 43 V N 4.762 124.426 119.914 -0.416 0.000 2.455 43 V HA 0.226 4.346 4.120 0.000 0.000 0.273 43 V C 1.510 177.562 176.094 -0.071 0.000 1.045 43 V CA 0.022 62.192 62.300 -0.217 0.000 0.976 43 V CB 0.769 32.479 31.823 -0.188 0.000 0.993 43 V HN 1.160 nan 8.190 nan 0.000 0.475 44 T N -0.195 114.328 114.554 -0.053 0.000 3.010 44 T HA 0.206 4.556 4.350 0.000 0.000 0.257 44 T C 0.594 175.312 174.700 0.029 0.000 1.020 44 T CA 0.286 62.379 62.100 -0.012 0.000 0.938 44 T CB 0.451 69.289 68.868 -0.050 0.000 1.049 44 T HN 0.572 nan 8.240 nan 0.000 0.522 45 S N 1.198 116.928 115.700 0.051 0.000 2.548 45 S HA 0.490 4.960 4.470 0.000 0.000 0.286 45 S C 0.812 175.469 174.600 0.095 0.000 1.098 45 S CA -0.099 58.138 58.200 0.061 0.000 0.930 45 S CB 1.838 65.063 63.200 0.042 0.000 1.070 45 S HN 0.336 nan 8.310 nan 0.000 0.480 46 T N 0.111 114.715 114.554 0.084 0.000 3.169 46 T HA 0.223 4.574 4.350 0.000 0.000 0.250 46 T C -0.002 174.744 174.700 0.076 0.000 1.111 46 T CA -0.165 61.989 62.100 0.090 0.000 1.010 46 T CB -0.521 68.387 68.868 0.068 0.000 0.984 46 T HN 0.512 nan 8.240 nan 0.000 0.537 47 D N 2.342 122.783 120.400 0.068 0.000 2.368 47 D HA 0.433 5.074 4.640 0.000 0.000 0.240 47 D C -0.450 175.894 176.300 0.072 0.000 1.169 47 D CA 0.202 54.238 54.000 0.059 0.000 0.906 47 D CB 0.674 41.503 40.800 0.049 0.000 1.187 47 D HN 0.334 nan 8.370 nan 0.000 0.435 48 D N 0.160 120.597 120.400 0.061 0.000 2.736 48 D HA 0.176 4.816 4.640 0.000 0.000 0.243 48 D C -1.513 174.820 176.300 0.055 0.000 1.304 48 D CA -0.702 53.337 54.000 0.066 0.000 0.934 48 D CB 0.660 41.496 40.800 0.061 0.000 1.382 48 D HN 0.072 nan 8.370 nan 0.000 0.571 49 N N 4.769 123.505 118.700 0.061 0.000 2.564 49 N HA 0.342 5.083 4.740 0.000 0.000 0.248 49 N C -2.172 173.370 175.510 0.053 0.000 0.986 49 N CA -2.124 50.957 53.050 0.051 0.000 0.921 49 N CB 2.144 40.660 38.487 0.049 0.000 1.136 49 N HN 0.127 nan 8.380 nan 0.000 0.509 50 P HA -0.122 nan 4.420 nan 0.000 0.218 50 P C 1.175 178.497 177.300 0.036 0.000 1.148 50 P CA 1.010 64.134 63.100 0.041 0.000 0.822 50 P CB 0.358 32.076 31.700 0.030 0.000 0.784 51 V N -5.040 114.893 119.914 0.031 0.000 3.621 51 V HA 0.281 4.401 4.120 0.000 0.000 0.285 51 V C 0.586 176.699 176.094 0.033 0.000 1.346 51 V CA 0.296 62.611 62.300 0.024 0.000 1.104 51 V CB -0.955 30.878 31.823 0.016 0.000 0.913 51 V HN 0.036 nan 8.190 nan 0.000 0.432 52 N N 1.585 120.314 118.700 0.048 0.000 2.785 52 N HA 0.301 5.041 4.740 0.000 0.000 0.224 52 N C -3.083 172.480 175.510 0.088 0.000 1.448 52 N CA -0.824 52.263 53.050 0.062 0.000 0.748 52 N CB 1.687 40.201 38.487 0.046 0.000 1.385 52 N HN 0.254 nan 8.380 nan 0.000 0.538 53 P HA 0.097 nan 4.420 nan 0.000 0.275 53 P C -0.258 177.155 177.300 0.189 0.000 1.228 53 P CA 0.121 63.317 63.100 0.161 0.000 0.786 53 P CB 1.254 33.072 31.700 0.197 0.000 0.927 54 T N -0.354 114.252 114.554 0.087 0.000 2.902 54 T HA 0.492 4.842 4.350 0.000 0.000 0.283 54 T C -2.673 171.877 174.700 -0.249 0.000 1.009 54 T CA -2.708 59.352 62.100 -0.068 0.000 1.051 54 T CB 0.573 69.416 68.868 -0.041 0.000 0.999 54 T HN 0.102 nan 8.240 nan 0.000 0.474 55 P HA 0.257 nan 4.420 nan 0.000 0.264 55 P C 1.137 178.350 177.300 -0.145 0.000 1.183 55 P CA 1.367 64.080 63.100 -0.645 0.000 0.763 55 P CB 0.185 31.563 31.700 -0.536 0.000 0.807 56 G N 1.209 110.038 108.800 0.048 0.000 2.232 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 56 G C 0.309 175.259 174.900 0.084 0.000 0.996 56 G CA 0.259 45.347 45.100 -0.021 0.000 0.626 56 G HN 0.819 nan 8.290 nan 0.000 0.509 57 T N -1.018 113.655 114.554 0.199 0.000 2.934 57 T HA 0.664 5.014 4.350 0.000 0.000 0.283 57 T C 1.437 176.318 174.700 0.303 0.000 1.005 57 T CA 0.048 62.272 62.100 0.206 0.000 1.041 57 T CB 2.100 71.065 68.868 0.161 0.000 1.042 57 T HN 0.815 nan 8.240 nan 0.000 0.505 58 L N 0.841 122.206 121.223 0.236 0.000 2.017 58 L HA 0.071 4.411 4.340 0.000 0.000 0.208 58 L C 2.795 179.760 176.870 0.158 0.000 1.073 58 L CA 1.769 56.741 54.840 0.220 0.000 0.745 58 L CB -0.910 41.289 42.059 0.233 0.000 0.894 58 L HN 0.865 nan 8.230 nan 0.000 0.432 59 R N -2.011 118.576 120.500 0.145 0.000 2.120 59 R HA -0.246 4.094 4.340 0.000 0.000 0.234 59 R C 2.377 178.722 176.300 0.075 0.000 1.123 59 R CA 1.683 57.841 56.100 0.098 0.000 0.975 59 R CB -0.563 29.796 30.300 0.098 0.000 0.866 59 R HN 0.542 nan 8.270 nan 0.000 0.446 60 Y N 0.131 120.434 120.300 0.005 0.000 2.145 60 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 60 Y C 2.142 177.890 175.900 -0.253 0.000 1.145 60 Y CA 2.028 60.092 58.100 -0.060 0.000 1.148 60 Y CB -0.676 37.799 38.460 0.025 0.000 0.981 60 Y HN 0.133 nan 8.280 nan 0.000 0.507 61 G N -0.318 108.253 108.800 -0.381 0.000 2.418 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 61 G C 1.750 176.393 174.900 -0.428 0.000 1.158 61 G CA 0.825 45.375 45.100 -0.917 0.000 0.771 61 G HN 0.592 nan 8.290 nan 0.000 0.545 62 A N 0.549 123.244 122.820 -0.209 0.000 2.067 62 A HA 0.071 4.391 4.320 0.000 0.000 0.219 62 A C 2.463 179.979 177.584 -0.114 0.000 1.158 62 A CA 2.293 54.261 52.037 -0.117 0.000 0.661 62 A CB -0.584 18.398 19.000 -0.029 0.000 0.801 62 A HN 0.501 nan 8.150 nan 0.000 0.452 63 T N -3.035 111.422 114.554 -0.163 0.000 3.060 63 T HA 0.182 4.532 4.350 0.000 0.000 0.249 63 T C 0.794 175.377 174.700 -0.195 0.000 1.079 63 T CA -0.516 61.503 62.100 -0.135 0.000 1.013 63 T CB -0.042 68.761 68.868 -0.108 0.000 0.975 63 T HN 0.187 nan 8.240 nan 0.000 0.518 64 R N 2.012 122.336 120.500 -0.294 0.000 2.679 64 R HA 0.234 4.574 4.340 0.000 0.000 0.268 64 R C 1.303 177.514 176.300 -0.149 0.000 1.044 64 R CA -0.092 55.840 56.100 -0.280 0.000 1.105 64 R CB 0.522 30.620 30.300 -0.337 0.000 0.989 64 R HN 0.366 nan 8.270 nan 0.000 0.447 65 E N 2.478 122.609 120.200 -0.115 0.000 2.047 65 E HA -0.136 4.214 4.350 0.000 0.000 0.191 65 E C 0.008 176.578 176.600 -0.051 0.000 0.987 65 E CA 1.333 57.695 56.400 -0.063 0.000 0.799 65 E CB 0.093 29.759 29.700 -0.056 0.000 0.752 65 E HN 0.516 nan 8.360 nan 0.000 0.449 66 K N 0.143 120.504 120.400 -0.065 0.000 2.276 66 K HA 0.286 4.607 4.320 0.000 0.000 0.259 66 K C -0.366 176.210 176.600 -0.040 0.000 1.001 66 K CA -0.011 56.243 56.287 -0.056 0.000 0.927 66 K CB 0.903 33.373 32.500 -0.049 0.000 0.969 66 K HN 0.041 nan 8.250 nan 0.000 0.490 67 A N 3.300 126.098 122.820 -0.035 0.000 2.520 67 A HA 0.298 4.618 4.320 0.000 0.000 0.245 67 A C -0.317 177.275 177.584 0.014 0.000 1.072 67 A CA -0.197 51.848 52.037 0.013 0.000 0.761 67 A CB -0.230 18.771 19.000 0.002 0.000 1.004 67 A HN 0.650 nan 8.150 nan 0.000 0.499 68 L N 2.254 123.496 121.223 0.032 0.000 2.445 68 L HA 0.373 4.713 4.340 0.000 0.000 0.262 68 L C -0.946 175.990 176.870 0.109 0.000 0.974 68 L CA -0.542 54.330 54.840 0.053 0.000 0.822 68 L CB 2.156 44.209 42.059 -0.010 0.000 1.339 68 L HN 0.900 nan 8.230 nan 0.000 0.409 69 W N 5.691 126.972 121.300 -0.031 0.000 2.282 69 W HA 0.491 5.151 4.660 0.000 0.000 0.322 69 W C -1.232 175.378 176.519 0.153 0.000 1.011 69 W CA -0.630 56.722 57.345 0.011 0.000 1.392 69 W CB 1.063 30.446 29.460 -0.129 0.000 1.215 69 W HN 0.327 nan 8.180 nan 0.000 0.394 70 I N 8.271 128.897 120.570 0.094 0.000 2.342 70 I HA 0.222 4.392 4.170 0.000 0.000 0.291 70 I C 0.725 176.846 176.117 0.007 0.000 1.010 70 I CA -0.377 60.983 61.300 0.099 0.000 1.308 70 I CB 0.739 38.734 38.000 -0.008 0.000 1.400 70 I HN 0.261 nan 8.210 nan 0.000 0.488 71 I N 1.885 122.440 120.570 -0.025 0.000 3.170 71 I HA 0.642 4.812 4.170 0.000 0.000 0.312 71 I C -1.477 174.401 176.117 -0.398 0.000 1.085 71 I CA -0.835 60.442 61.300 -0.038 0.000 0.999 71 I CB 2.300 40.416 38.000 0.193 0.000 1.233 71 I HN 0.185 nan 8.210 nan 0.000 0.467 72 F N 0.713 120.721 119.950 0.097 0.000 2.507 72 F HA 0.397 4.924 4.527 0.000 0.000 0.325 72 F C 1.326 177.155 175.800 0.048 0.000 1.116 72 F CA -0.523 57.515 58.000 0.064 0.000 0.930 72 F CB 2.038 41.078 39.000 0.068 0.000 1.146 72 F HN 0.557 nan 8.300 nan 0.000 0.447 73 S N 1.427 117.216 115.700 0.149 0.000 2.428 73 S HA -0.044 4.426 4.470 0.000 0.000 0.230 73 S C 0.240 174.902 174.600 0.104 0.000 1.014 73 S CA 1.101 59.351 58.200 0.084 0.000 0.957 73 S CB -0.127 63.092 63.200 0.031 0.000 0.784 73 S HN 0.769 nan 8.310 nan 0.000 0.499 74 Q N -0.614 119.269 119.800 0.138 0.000 2.737 74 Q HA 0.337 4.677 4.340 0.000 0.000 0.307 74 Q C -1.390 174.678 176.000 0.113 0.000 0.905 74 Q CA -1.032 54.835 55.803 0.106 0.000 0.753 74 Q CB 0.228 29.008 28.738 0.071 0.000 1.463 74 Q HN 0.141 nan 8.270 nan 0.000 0.455 75 N N 0.322 119.070 118.700 0.080 0.000 2.353 75 N HA 0.155 4.895 4.740 0.000 0.000 0.248 75 N C -0.789 174.755 175.510 0.057 0.000 1.240 75 N CA 0.778 53.866 53.050 0.065 0.000 0.862 75 N CB 0.346 38.862 38.487 0.048 0.000 1.086 75 N HN 0.338 nan 8.380 nan 0.000 0.453 76 M N 1.622 121.249 119.600 0.045 0.000 2.365 76 M HA 0.206 4.686 4.480 0.000 0.000 0.287 76 M C -1.557 174.762 176.300 0.032 0.000 1.154 76 M CA -0.561 54.765 55.300 0.043 0.000 0.941 76 M CB 2.205 34.847 32.600 0.070 0.000 1.704 76 M HN 0.460 nan 8.290 nan 0.000 0.479 77 N N 3.186 121.899 118.700 0.022 0.000 2.446 77 N HA 0.648 5.388 4.740 0.000 0.000 0.265 77 N C -1.424 174.099 175.510 0.022 0.000 0.975 77 N CA -0.410 52.649 53.050 0.016 0.000 0.928 77 N CB 1.943 40.417 38.487 -0.022 0.000 1.160 77 N HN 0.467 nan 8.380 nan 0.000 0.495 78 I N 1.709 122.291 120.570 0.019 0.000 2.406 78 I HA 0.262 4.432 4.170 0.000 0.000 0.290 78 I C -0.189 175.937 176.117 0.015 0.000 0.999 78 I CA -0.670 60.649 61.300 0.031 0.000 1.124 78 I CB 1.642 39.675 38.000 0.055 0.000 1.289 78 I HN 0.336 nan 8.210 nan 0.000 0.441 79 K N 7.999 128.413 120.400 0.023 0.000 2.464 79 K HA 0.509 4.829 4.320 0.000 0.000 0.252 79 K C -1.073 175.544 176.600 0.029 0.000 1.000 79 K CA -0.552 55.746 56.287 0.018 0.000 0.951 79 K CB 0.877 33.387 32.500 0.017 0.000 1.183 79 K HN 0.590 nan 8.250 nan 0.000 0.445 80 L N 4.036 125.278 121.223 0.031 0.000 2.452 80 L HA 0.170 4.510 4.340 0.000 0.000 0.267 80 L C 1.310 178.200 176.870 0.034 0.000 1.188 80 L CA -0.038 54.826 54.840 0.040 0.000 0.821 80 L CB 0.772 42.859 42.059 0.046 0.000 1.102 80 L HN 0.631 nan 8.230 nan 0.000 0.470 81 K N 1.406 121.826 120.400 0.033 0.000 2.356 81 K HA 0.242 4.562 4.320 0.000 0.000 0.195 81 K C -0.161 176.450 176.600 0.019 0.000 1.037 81 K CA 0.561 56.864 56.287 0.027 0.000 1.014 81 K CB 0.412 32.928 32.500 0.027 0.000 0.815 81 K HN 0.453 nan 8.250 nan 0.000 0.507 82 M N -0.340 119.268 119.600 0.014 0.000 2.721 82 M HA 0.319 4.799 4.480 0.000 0.000 0.271 82 M C -2.791 173.485 176.300 -0.041 0.000 1.259 82 M CA -2.724 52.569 55.300 -0.012 0.000 0.835 82 M CB 1.432 34.028 32.600 -0.007 0.000 1.689 82 M HN -0.353 nan 8.290 nan 0.000 0.470 83 P HA 0.082 nan 4.420 nan 0.000 0.264 83 P C -0.689 176.498 177.300 -0.188 0.000 1.183 83 P CA -0.188 62.687 63.100 -0.375 0.000 0.763 83 P CB 0.188 31.195 31.700 -1.155 0.000 0.807 84 L N 5.801 126.995 121.223 -0.048 0.000 2.259 84 L HA 0.339 4.679 4.340 0.000 0.000 0.288 84 L C -1.191 175.646 176.870 -0.055 0.000 1.051 84 L CA -0.610 54.237 54.840 0.013 0.000 0.824 84 L CB -0.643 41.452 42.059 0.061 0.000 1.206 84 L HN 0.219 nan 8.230 nan 0.000 0.429 85 Y N 4.123 124.450 120.300 0.044 0.000 2.393 85 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 85 Y C 0.282 176.200 175.900 0.029 0.000 1.029 85 Y CA -0.128 58.005 58.100 0.055 0.000 1.239 85 Y CB 1.078 39.536 38.460 -0.003 0.000 1.170 85 Y HN 0.309 nan 8.280 nan 0.000 0.515 86 V N 4.873 124.863 119.914 0.127 0.000 2.383 86 V HA 0.537 4.657 4.120 0.000 0.000 0.275 86 V C 0.490 176.620 176.094 0.061 0.000 1.036 86 V CA -1.016 61.319 62.300 0.058 0.000 0.889 86 V CB 0.670 32.501 31.823 0.013 0.000 0.985 86 V HN 0.927 nan 8.190 nan 0.000 0.459 87 A N 4.210 127.047 122.820 0.029 0.000 2.310 87 A HA 0.696 5.016 4.320 0.000 0.000 0.260 87 A C 0.941 178.537 177.584 0.020 0.000 1.112 87 A CA 0.282 52.334 52.037 0.024 0.000 0.804 87 A CB 0.057 19.055 19.000 -0.004 0.000 1.081 87 A HN 1.068 nan 8.150 nan 0.000 0.499 88 G N -2.061 106.761 108.800 0.037 0.000 2.594 88 G HA2 0.425 4.385 3.960 0.000 0.000 0.243 88 G HA3 0.425 4.385 3.960 0.000 0.000 0.243 88 G C -0.174 174.778 174.900 0.087 0.000 1.229 88 G CA 0.270 45.384 45.100 0.022 0.000 0.843 88 G HN 1.170 nan 8.290 nan 0.000 0.578 89 H N -1.174 117.937 119.070 0.068 0.000 2.672 89 H HA -0.111 4.445 4.556 0.000 0.000 0.325 89 H C -0.079 175.247 175.328 -0.004 0.000 1.158 89 H CA 1.074 57.148 56.048 0.043 0.000 1.134 89 H CB -0.927 28.838 29.762 0.006 0.000 1.553 89 H HN 0.234 nan 8.280 nan 0.000 0.419 90 K N 0.835 121.246 120.400 0.019 0.000 2.422 90 K HA 0.580 4.900 4.320 0.000 0.000 0.251 90 K C 0.032 176.530 176.600 -0.170 0.000 0.933 90 K CA -0.642 55.611 56.287 -0.057 0.000 0.798 90 K CB 2.260 34.721 32.500 -0.065 0.000 1.238 90 K HN 0.104 nan 8.250 nan 0.000 0.428 91 T N 2.390 116.742 114.554 -0.336 0.000 2.829 91 T HA 0.591 4.941 4.350 0.000 0.000 0.280 91 T C 0.179 174.600 174.700 -0.464 0.000 0.999 91 T CA -0.563 61.162 62.100 -0.625 0.000 0.983 91 T CB 0.907 68.822 68.868 -1.589 0.000 0.968 91 T HN 0.319 nan 8.240 nan 0.000 0.446 92 I N 3.086 123.465 120.570 -0.317 0.000 2.382 92 I HA 0.342 4.512 4.170 0.000 0.000 0.285 92 I C -0.633 175.435 176.117 -0.082 0.000 1.007 92 I CA -0.680 60.550 61.300 -0.117 0.000 1.142 92 I CB 1.349 39.353 38.000 0.007 0.000 1.289 92 I HN 0.493 nan 8.210 nan 0.000 0.453 93 D N 4.996 125.407 120.400 0.017 0.000 2.462 93 D HA 0.324 4.965 4.640 0.000 0.000 0.245 93 D C 0.775 177.241 176.300 0.276 0.000 1.122 93 D CA -0.461 53.593 54.000 0.090 0.000 0.864 93 D CB 1.846 42.709 40.800 0.105 0.000 1.098 93 D HN 0.635 nan 8.370 nan 0.000 0.541 94 G N 3.189 112.069 108.800 0.133 0.000 3.042 94 G HA2 -0.009 3.951 3.960 0.000 0.000 0.212 94 G HA3 -0.009 3.951 3.960 0.000 0.000 0.212 94 G C 0.689 175.597 174.900 0.013 0.000 1.166 94 G CA -0.342 44.790 45.100 0.054 0.000 0.767 94 G HN 0.341 nan 8.290 nan 0.000 0.546 95 R N -0.172 120.312 120.500 -0.027 0.000 2.570 95 R HA 0.388 4.729 4.340 0.000 0.000 0.277 95 R C 1.367 177.748 176.300 0.135 0.000 1.039 95 R CA 1.074 57.061 56.100 -0.188 0.000 1.065 95 R CB 0.493 30.310 30.300 -0.806 0.000 0.964 95 R HN 0.239 nan 8.270 nan 0.000 0.428 96 G N 0.349 109.301 108.800 0.253 0.000 2.194 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 96 G C -0.154 174.884 174.900 0.229 0.000 0.987 96 G CA -0.144 45.198 45.100 0.404 0.000 0.635 96 G HN 0.906 nan 8.290 nan 0.000 0.520 97 A N -0.721 122.198 122.820 0.165 0.000 2.587 97 A HA 0.665 4.985 4.320 0.000 0.000 0.293 97 A C -1.512 176.118 177.584 0.077 0.000 1.087 97 A CA 0.070 52.182 52.037 0.124 0.000 0.692 97 A CB 1.567 20.657 19.000 0.151 0.000 1.291 97 A HN 0.296 nan 8.150 nan 0.000 0.407 98 D N 1.357 121.809 120.400 0.087 0.000 2.456 98 D HA 0.459 5.099 4.640 0.000 0.000 0.219 98 D C -0.941 175.421 176.300 0.102 0.000 1.126 98 D CA 0.255 54.333 54.000 0.130 0.000 0.890 98 D CB 0.704 41.592 40.800 0.147 0.000 1.025 98 D HN 0.187 nan 8.370 nan 0.000 0.511 99 V N 4.789 124.696 119.914 -0.011 0.000 2.370 99 V HA 0.322 4.442 4.120 0.000 0.000 0.283 99 V C -0.442 175.555 176.094 -0.162 0.000 1.023 99 V CA -0.722 61.454 62.300 -0.207 0.000 0.857 99 V CB 1.262 32.653 31.823 -0.721 0.000 0.985 99 V HN 0.461 nan 8.190 nan 0.000 0.443 100 H N 4.515 123.506 119.070 -0.132 0.000 2.589 100 H HA 0.715 5.271 4.556 0.000 0.000 0.335 100 H C -0.587 174.627 175.328 -0.189 0.000 1.019 100 H CA -0.348 55.625 56.048 -0.125 0.000 1.213 100 H CB 1.467 31.178 29.762 -0.085 0.000 1.472 100 H HN 0.519 nan 8.280 nan 0.000 0.508 101 L N 2.030 123.151 121.223 -0.171 0.000 2.319 101 L HA 0.712 5.052 4.340 0.000 0.000 0.267 101 L C 1.011 177.739 176.870 -0.236 0.000 1.011 101 L CA -0.224 54.524 54.840 -0.154 0.000 0.818 101 L CB 1.916 43.902 42.059 -0.122 0.000 1.316 101 L HN 0.908 nan 8.230 nan 0.000 0.432 102 G N 0.438 109.155 108.800 -0.138 0.000 2.955 102 G HA2 -0.257 3.703 3.960 0.000 0.000 0.230 102 G HA3 -0.257 3.703 3.960 0.000 0.000 0.230 102 G C 0.080 174.939 174.900 -0.068 0.000 1.587 102 G CA -0.083 44.945 45.100 -0.121 0.000 1.216 102 G HN 0.637 nan 8.290 nan 0.000 0.527 103 N N 1.208 119.870 118.700 -0.064 0.000 2.735 103 N HA -0.124 4.616 4.740 0.000 0.000 0.248 103 N C 1.552 177.076 175.510 0.024 0.000 1.083 103 N CA 2.762 55.820 53.050 0.013 0.000 0.703 103 N CB -1.447 37.039 38.487 -0.001 0.000 1.005 103 N HN 2.575 nan 8.380 nan 0.000 0.550 104 G N -2.632 106.185 108.800 0.028 0.000 2.194 104 G HA2 -0.159 3.801 3.960 0.000 0.000 0.236 104 G HA3 -0.159 3.801 3.960 0.000 0.000 0.236 104 G C 0.381 175.298 174.900 0.027 0.000 0.987 104 G CA 0.607 45.724 45.100 0.028 0.000 0.635 104 G HN 0.898 nan 8.290 nan 0.000 0.520 105 G N -0.278 108.536 108.800 0.023 0.000 2.667 105 G HA2 0.796 4.756 3.960 0.000 0.000 0.310 105 G HA3 0.796 4.756 3.960 0.000 0.000 0.310 105 G C -2.759 172.167 174.900 0.043 0.000 1.259 105 G CA -1.057 44.062 45.100 0.031 0.000 1.019 105 G HN 0.171 nan 8.290 nan 0.000 0.496 106 P HA 0.403 nan 4.420 nan 0.000 0.274 106 P C -0.212 177.163 177.300 0.125 0.000 1.256 106 P CA -0.426 62.747 63.100 0.122 0.000 0.795 106 P CB 1.066 32.836 31.700 0.117 0.000 1.038 107 c N -0.796 117.917 118.600 0.187 0.000 3.808 107 c HA 0.474 5.044 4.570 0.000 0.000 0.158 107 c C 0.039 174.193 174.090 0.106 0.000 2.878 107 c CA -0.540 55.828 56.329 0.065 0.000 1.915 107 c CB -0.198 42.275 42.510 -0.061 0.000 3.549 107 c HN 0.358 nan 8.230 nan 0.000 0.438 108 L N 1.522 122.674 121.223 -0.117 0.000 2.282 108 L HA 0.547 4.888 4.340 0.000 0.000 0.288 108 L C -1.452 175.205 176.870 -0.355 0.000 1.033 108 L CA 0.177 54.952 54.840 -0.109 0.000 0.807 108 L CB 0.477 42.462 42.059 -0.123 0.000 1.209 108 L HN 0.410 nan 8.230 nan 0.000 0.423 109 F N 2.930 122.704 119.950 -0.294 0.000 2.520 109 F HA 0.632 5.159 4.527 0.000 0.000 0.322 109 F C -0.045 175.615 175.800 -0.233 0.000 1.103 109 F CA -0.594 57.176 58.000 -0.383 0.000 0.926 109 F CB 2.130 40.581 39.000 -0.915 0.000 1.154 109 F HN 0.302 nan 8.300 nan 0.000 0.453 110 M N 3.297 122.923 119.600 0.042 0.000 2.263 110 M HA 0.494 4.974 4.480 0.000 0.000 0.295 110 M C -0.905 175.495 176.300 0.167 0.000 1.028 110 M CA -0.374 54.993 55.300 0.111 0.000 0.921 110 M CB 2.550 35.171 32.600 0.034 0.000 1.601 110 M HN 0.543 nan 8.290 nan 0.000 0.440 111 R N 2.284 122.921 120.500 0.228 0.000 2.514 111 R HA 0.522 4.862 4.340 0.000 0.000 0.296 111 R C -0.928 175.424 176.300 0.086 0.000 1.012 111 R CA -0.500 55.704 56.100 0.172 0.000 0.897 111 R CB 0.854 31.305 30.300 0.252 0.000 1.184 111 R HN 0.629 nan 8.270 nan 0.000 0.440 112 K N 1.246 121.677 120.400 0.052 0.000 3.150 112 K HA -0.177 4.143 4.320 0.000 0.000 0.267 112 K C -0.679 175.936 176.600 0.025 0.000 1.028 112 K CA 1.197 57.501 56.287 0.028 0.000 0.753 112 K CB -1.649 30.860 32.500 0.016 0.000 1.288 112 K HN 0.465 nan 8.250 nan 0.000 0.473 113 V N -4.206 115.720 119.914 0.021 0.000 3.160 113 V HA 0.885 5.005 4.120 0.000 0.000 0.310 113 V C -0.182 175.895 176.094 -0.028 0.000 1.181 113 V CA -0.810 61.496 62.300 0.010 0.000 1.047 113 V CB 2.720 34.556 31.823 0.021 0.000 1.068 113 V HN 0.101 nan 8.190 nan 0.000 0.441 114 S N 0.151 115.814 115.700 -0.062 0.000 2.627 114 S HA 0.730 5.200 4.470 0.000 0.000 0.283 114 S C -0.876 173.594 174.600 -0.217 0.000 1.127 114 S CA -0.409 57.695 58.200 -0.159 0.000 0.863 114 S CB 0.954 64.068 63.200 -0.144 0.000 1.121 114 S HN 1.205 nan 8.310 nan 0.000 0.479 115 H N -0.580 118.365 119.070 -0.209 0.000 2.882 115 H HA -0.099 4.457 4.556 0.000 0.000 0.340 115 H C -1.339 173.888 175.328 -0.168 0.000 1.195 115 H CA 0.277 56.188 56.048 -0.228 0.000 1.152 115 H CB -1.713 27.753 29.762 -0.493 0.000 1.590 115 H HN 0.297 nan 8.280 nan 0.000 0.421 116 V N 3.789 123.685 119.914 -0.030 0.000 2.588 116 V HA 0.469 4.589 4.120 0.000 0.000 0.304 116 V C 0.699 176.783 176.094 -0.016 0.000 1.042 116 V CA -0.584 61.694 62.300 -0.037 0.000 0.877 116 V CB 2.781 34.577 31.823 -0.044 0.000 0.996 116 V HN 0.306 nan 8.190 nan 0.000 0.425 117 I N 5.700 126.220 120.570 -0.083 0.000 2.389 117 I HA 0.474 4.644 4.170 0.000 0.000 0.288 117 I C -0.834 175.154 176.117 -0.216 0.000 0.999 117 I CA -0.472 60.751 61.300 -0.128 0.000 1.129 117 I CB 1.763 39.647 38.000 -0.194 0.000 1.288 117 I HN 0.333 nan 8.210 nan 0.000 0.444 118 L N 6.542 127.644 121.223 -0.203 0.000 2.294 118 L HA 0.473 4.813 4.340 0.000 0.000 0.283 118 L C -0.821 175.912 176.870 -0.228 0.000 1.015 118 L CA -0.529 54.197 54.840 -0.190 0.000 0.831 118 L CB 1.072 43.039 42.059 -0.154 0.000 1.217 118 L HN 0.586 nan 8.230 nan 0.000 0.420 119 H N 2.125 120.995 119.070 -0.333 0.000 2.759 119 H HA 0.263 4.819 4.556 0.000 0.000 0.354 119 H C 0.116 175.274 175.328 -0.283 0.000 1.074 119 H CA -0.212 55.613 56.048 -0.371 0.000 1.226 119 H CB 1.844 31.318 29.762 -0.480 0.000 1.648 119 H HN 0.546 nan 8.280 nan 0.000 0.529 120 S N 3.284 118.515 115.700 -0.781 0.000 3.783 120 S HA -0.150 4.320 4.470 0.000 0.000 0.360 120 S C -0.804 173.528 174.600 -0.447 0.000 1.006 120 S CA 0.656 58.469 58.200 -0.646 0.000 1.115 120 S CB -1.489 61.309 63.200 -0.669 0.000 0.893 120 S HN 0.558 nan 8.310 nan 0.000 0.475 121 L N 2.534 123.507 121.223 -0.416 0.000 2.334 121 L HA 0.592 4.932 4.340 0.000 0.000 0.273 121 L C 0.629 177.236 176.870 -0.437 0.000 1.013 121 L CA -1.010 53.604 54.840 -0.378 0.000 0.816 121 L CB 1.135 43.032 42.059 -0.269 0.000 1.278 121 L HN 0.322 nan 8.230 nan 0.000 0.431 122 H N 4.026 122.873 119.070 -0.372 0.000 2.604 122 H HA 0.489 5.045 4.556 0.000 0.000 0.306 122 H C -0.660 174.489 175.328 -0.298 0.000 1.075 122 H CA -0.199 55.643 56.048 -0.343 0.000 1.357 122 H CB 1.628 31.003 29.762 -0.645 0.000 1.426 122 H HN 0.369 nan 8.280 nan 0.000 0.470 123 I N 4.341 124.840 120.570 -0.118 0.000 2.447 123 I HA 0.210 4.381 4.170 0.000 0.000 0.287 123 I C -0.673 175.356 176.117 -0.146 0.000 1.023 123 I CA -0.623 60.551 61.300 -0.209 0.000 1.083 123 I CB 1.556 39.441 38.000 -0.191 0.000 1.245 123 I HN 0.726 nan 8.210 nan 0.000 0.434 124 H N 2.262 121.296 119.070 -0.059 0.000 3.042 124 H HA 0.644 5.200 4.556 0.000 0.000 0.346 124 H C 0.183 175.494 175.328 -0.028 0.000 1.294 124 H CA -0.679 55.325 56.048 -0.072 0.000 1.141 124 H CB 1.363 31.083 29.762 -0.069 0.000 1.872 124 H HN 0.724 nan 8.280 nan 0.000 0.541 125 G N -0.353 108.524 108.800 0.128 0.000 2.136 125 G HA2 -0.294 3.667 3.960 0.000 0.000 0.242 125 G HA3 -0.294 3.667 3.960 0.000 0.000 0.242 125 G C 0.126 175.048 174.900 0.038 0.000 0.989 125 G CA -0.095 45.065 45.100 0.101 0.000 0.682 125 G HN 0.843 nan 8.290 nan 0.000 0.522 126 c N 0.178 118.787 118.600 0.015 0.000 2.676 126 c HA 0.609 5.179 4.570 0.000 0.000 0.416 126 c C 0.790 174.904 174.090 0.040 0.000 1.299 126 c CA -0.039 56.297 56.329 0.012 0.000 2.048 126 c CB 0.659 43.162 42.510 -0.011 0.000 2.713 126 c HN 0.700 nan 8.230 nan 0.000 0.624 127 N N -0.205 118.525 118.700 0.050 0.000 2.321 127 N HA 0.387 5.127 4.740 0.000 0.000 0.290 127 N C -0.760 174.794 175.510 0.074 0.000 1.212 127 N CA -0.287 52.797 53.050 0.056 0.000 0.767 127 N CB 1.239 39.753 38.487 0.045 0.000 1.494 127 N HN 0.640 nan 8.380 nan 0.000 0.479 128 T N 0.960 115.556 114.554 0.070 0.000 2.923 128 T HA 0.136 4.486 4.350 0.000 0.000 0.304 128 T C 0.379 175.120 174.700 0.068 0.000 1.044 128 T CA 0.306 62.453 62.100 0.077 0.000 1.141 128 T CB -0.317 68.588 68.868 0.062 0.000 1.023 128 T HN 0.559 nan 8.240 nan 0.000 0.533 129 S N 2.221 117.965 115.700 0.073 0.000 2.687 129 S HA 0.638 5.108 4.470 0.000 0.000 0.283 129 S C -0.201 174.420 174.600 0.036 0.000 1.170 129 S CA -0.966 57.260 58.200 0.043 0.000 1.008 129 S CB 1.091 64.297 63.200 0.010 0.000 1.026 129 S HN 0.418 nan 8.310 nan 0.000 0.541 130 V N 2.317 122.246 119.914 0.025 0.000 2.539 130 V HA 0.370 4.490 4.120 0.000 0.000 0.292 130 V C 0.253 176.363 176.094 0.026 0.000 1.045 130 V CA -0.920 61.396 62.300 0.026 0.000 0.945 130 V CB 1.211 33.046 31.823 0.021 0.000 0.993 130 V HN 0.923 nan 8.190 nan 0.000 0.464 131 L N 4.565 125.809 121.223 0.036 0.000 2.514 131 L HA 0.613 4.953 4.340 0.000 0.000 0.280 131 L C 0.421 177.311 176.870 0.032 0.000 1.223 131 L CA 1.633 56.503 54.840 0.049 0.000 0.864 131 L CB 0.223 42.314 42.059 0.054 0.000 1.118 131 L HN 0.904 nan 8.230 nan 0.000 0.494 132 G N 2.948 111.767 108.800 0.031 0.000 2.316 132 G HA2 0.183 4.143 3.960 0.000 0.000 0.296 132 G HA3 0.183 4.143 3.960 0.000 0.000 0.296 132 G C -1.973 172.932 174.900 0.007 0.000 1.399 132 G CA -0.819 44.291 45.100 0.017 0.000 0.833 132 G HN 0.594 nan 8.290 nan 0.000 0.565 133 D N -0.374 120.028 120.400 0.003 0.000 2.255 133 D HA 0.584 5.224 4.640 0.000 0.000 0.249 133 D C -0.047 176.249 176.300 -0.007 0.000 1.078 133 D CA 0.234 54.230 54.000 -0.006 0.000 0.896 133 D CB 1.909 42.707 40.800 -0.003 0.000 1.194 133 D HN 0.321 nan 8.370 nan 0.000 0.429 134 V N 2.091 121.993 119.914 -0.019 0.000 2.888 134 V HA 0.175 4.295 4.120 0.000 0.000 0.309 134 V C -0.284 175.797 176.094 -0.022 0.000 1.114 134 V CA -1.024 61.272 62.300 -0.007 0.000 0.940 134 V CB 2.254 34.084 31.823 0.011 0.000 1.021 134 V HN 0.350 nan 8.190 nan 0.000 0.426 135 L N 3.989 125.211 121.223 -0.002 0.000 2.515 135 L HA 0.211 4.551 4.340 0.000 0.000 0.281 135 L C 1.021 177.879 176.870 -0.020 0.000 1.131 135 L CA 0.771 55.603 54.840 -0.013 0.000 0.905 135 L CB 0.799 42.860 42.059 0.004 0.000 1.246 135 L HN 0.581 nan 8.230 nan 0.000 0.463 136 V N 2.777 122.642 119.914 -0.081 0.000 2.307 136 V HA -0.058 4.063 4.120 0.000 0.000 0.245 136 V C 1.081 177.139 176.094 -0.061 0.000 1.045 136 V CA 1.543 63.756 62.300 -0.146 0.000 1.024 136 V CB -0.487 31.145 31.823 -0.318 0.000 0.651 136 V HN 0.941 nan 8.190 nan 0.000 0.449 137 S N -2.294 113.366 115.700 -0.066 0.000 2.565 137 S HA 0.318 4.788 4.470 0.000 0.000 0.269 137 S C 0.452 175.014 174.600 -0.064 0.000 1.153 137 S CA -0.048 58.119 58.200 -0.055 0.000 0.835 137 S CB 1.892 65.062 63.200 -0.050 0.000 1.122 137 S HN 0.292 nan 8.310 nan 0.000 0.462 138 E N 1.311 121.460 120.200 -0.085 0.000 2.086 138 E HA -0.219 4.131 4.350 0.000 0.000 0.200 138 E C 1.770 178.335 176.600 -0.058 0.000 1.012 138 E CA 2.006 58.355 56.400 -0.086 0.000 0.812 138 E CB -0.326 29.298 29.700 -0.125 0.000 0.743 138 E HN 0.662 nan 8.360 nan 0.000 0.453 139 S N -0.479 115.189 115.700 -0.054 0.000 2.387 139 S HA -0.046 4.424 4.470 0.000 0.000 0.226 139 S C 1.987 176.562 174.600 -0.040 0.000 1.026 139 S CA 0.833 59.008 58.200 -0.041 0.000 0.972 139 S CB -0.183 62.996 63.200 -0.034 0.000 0.814 139 S HN 0.351 nan 8.310 nan 0.000 0.477 140 I N 0.840 121.379 120.570 -0.050 0.000 2.500 140 I HA 0.175 4.345 4.170 0.000 0.000 0.252 140 I C 1.580 177.665 176.117 -0.054 0.000 1.142 140 I CA 0.570 61.836 61.300 -0.057 0.000 1.451 140 I CB -0.728 37.224 38.000 -0.081 0.000 1.093 140 I HN 0.589 nan 8.210 nan 0.000 0.430 141 G N 0.492 109.261 108.800 -0.051 0.000 2.660 141 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 141 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 141 G C -0.489 174.382 174.900 -0.048 0.000 1.345 141 G CA -0.623 44.453 45.100 -0.041 0.000 0.877 141 G HN -0.016 nan 8.290 nan 0.000 0.549 142 V N 1.409 121.301 119.914 -0.035 0.000 2.546 142 V HA 0.627 4.747 4.120 0.000 0.000 0.284 142 V C 0.537 176.603 176.094 -0.047 0.000 1.050 142 V CA 0.338 62.616 62.300 -0.037 0.000 0.981 142 V CB 1.250 33.063 31.823 -0.018 0.000 0.990 142 V HN 0.761 nan 8.190 nan 0.000 0.474 143 E N 4.699 124.861 120.200 -0.063 0.000 2.413 143 E HA 0.411 4.761 4.350 0.000 0.000 0.277 143 E C -2.867 173.693 176.600 -0.066 0.000 0.958 143 E CA -2.040 54.318 56.400 -0.070 0.000 0.779 143 E CB 2.717 32.353 29.700 -0.107 0.000 1.278 143 E HN 0.383 nan 8.360 nan 0.000 0.456 144 P HA 0.092 nan 4.420 nan 0.000 0.271 144 P C -0.892 176.371 177.300 -0.062 0.000 1.216 144 P CA -0.221 62.868 63.100 -0.019 0.000 0.776 144 P CB 0.571 32.288 31.700 0.027 0.000 0.881 145 V N 4.005 123.892 119.914 -0.045 0.000 2.448 145 V HA 0.255 4.376 4.120 0.000 0.000 0.295 145 V C 0.420 176.523 176.094 0.015 0.000 1.025 145 V CA -0.616 61.630 62.300 -0.090 0.000 0.859 145 V CB 0.540 32.325 31.823 -0.062 0.000 0.988 145 V HN 0.598 nan 8.190 nan 0.000 0.431 146 H N 2.004 121.066 119.070 -0.014 0.000 2.660 146 H HA 0.521 5.077 4.556 0.000 0.000 0.374 146 H C 0.837 176.164 175.328 -0.002 0.000 1.291 146 H CA -0.317 55.730 56.048 -0.003 0.000 1.437 146 H CB 0.605 30.373 29.762 0.009 0.000 1.509 146 H HN 0.847 nan 8.280 nan 0.000 0.614 147 A N 1.851 124.763 122.820 0.153 0.000 2.567 147 A HA -0.018 4.303 4.320 0.000 0.000 0.240 147 A C -0.046 177.601 177.584 0.105 0.000 1.053 147 A CA -0.154 51.938 52.037 0.092 0.000 0.755 147 A CB 0.042 19.085 19.000 0.072 0.000 0.978 147 A HN 0.527 nan 8.150 nan 0.000 0.507 148 Q N 1.563 121.419 119.800 0.092 0.000 2.348 148 Q HA 0.331 4.671 4.340 0.000 0.000 0.271 148 Q C -0.889 175.218 176.000 0.180 0.000 1.067 148 Q CA -0.789 55.111 55.803 0.162 0.000 0.839 148 Q CB 1.496 30.346 28.738 0.187 0.000 1.354 148 Q HN 0.754 nan 8.270 nan 0.000 0.447 149 D N 0.318 120.833 120.400 0.193 0.000 2.357 149 D HA 0.140 4.780 4.640 0.000 0.000 0.242 149 D C 0.466 176.857 176.300 0.152 0.000 1.153 149 D CA 0.024 54.111 54.000 0.145 0.000 0.918 149 D CB 0.639 41.512 40.800 0.122 0.000 1.181 149 D HN 0.705 nan 8.370 nan 0.000 0.435 150 G N 1.172 110.036 108.800 0.107 0.000 3.316 150 G HA2 0.047 4.007 3.960 0.000 0.000 0.255 150 G HA3 0.047 4.007 3.960 0.000 0.000 0.255 150 G C -0.184 174.743 174.900 0.046 0.000 0.880 150 G CA -0.366 44.785 45.100 0.085 0.000 1.956 150 G HN 0.221 nan 8.290 nan 0.000 0.634 151 D N 0.656 121.052 120.400 -0.007 0.000 2.255 151 D HA 0.371 5.011 4.640 0.000 0.000 0.249 151 D C 1.310 177.510 176.300 -0.166 0.000 1.078 151 D CA -0.101 53.850 54.000 -0.082 0.000 0.896 151 D CB 1.982 42.704 40.800 -0.130 0.000 1.194 151 D HN 0.173 nan 8.370 nan 0.000 0.429 152 A N 2.724 125.451 122.820 -0.155 0.000 1.898 152 A HA -0.002 4.318 4.320 0.000 0.000 0.216 152 A C 0.968 178.406 177.584 -0.242 0.000 1.181 152 A CA 0.984 52.915 52.037 -0.178 0.000 0.620 152 A CB -0.030 18.872 19.000 -0.164 0.000 0.819 152 A HN 0.608 nan 8.150 nan 0.000 0.442 153 I N -0.299 120.125 120.570 -0.243 0.000 2.500 153 I HA 0.277 4.447 4.170 0.000 0.000 0.286 153 I C -1.229 174.718 176.117 -0.285 0.000 1.063 153 I CA -0.204 60.938 61.300 -0.264 0.000 1.062 153 I CB 2.540 40.447 38.000 -0.155 0.000 1.223 153 I HN -0.121 nan 8.210 nan 0.000 0.435 154 T N 7.254 121.551 114.554 -0.429 0.000 2.792 154 T HA 0.631 4.981 4.350 0.000 0.000 0.280 154 T C -0.376 174.212 174.700 -0.187 0.000 0.990 154 T CA -0.516 61.376 62.100 -0.347 0.000 0.960 154 T CB 1.348 69.865 68.868 -0.584 0.000 0.939 154 T HN 0.374 nan 8.240 nan 0.000 0.439 155 M N 3.094 122.635 119.600 -0.097 0.000 2.197 155 M HA 0.487 4.968 4.480 0.000 0.000 0.301 155 M C -0.363 175.923 176.300 -0.023 0.000 0.987 155 M CA -0.651 54.625 55.300 -0.039 0.000 0.921 155 M CB 2.470 35.053 32.600 -0.029 0.000 1.569 155 M HN 0.343 nan 8.290 nan 0.000 0.431 156 R N 2.716 123.226 120.500 0.017 0.000 2.451 156 R HA 0.301 4.641 4.340 0.000 0.000 0.307 156 R C -0.237 176.085 176.300 0.036 0.000 0.965 156 R CA -0.186 55.927 56.100 0.022 0.000 0.865 156 R CB 0.761 31.090 30.300 0.048 0.000 1.174 156 R HN 0.828 nan 8.270 nan 0.000 0.455 157 N N 2.433 121.153 118.700 0.034 0.000 2.714 157 N HA -0.150 4.590 4.740 0.000 0.000 0.253 157 N C -1.482 174.036 175.510 0.014 0.000 1.024 157 N CA 0.779 53.848 53.050 0.031 0.000 0.726 157 N CB -0.331 38.179 38.487 0.038 0.000 0.908 157 N HN 0.268 nan 8.380 nan 0.000 0.542 158 V N 0.810 120.726 119.914 0.004 0.000 2.483 158 V HA 0.534 4.654 4.120 0.000 0.000 0.295 158 V C 0.618 176.692 176.094 -0.032 0.000 1.035 158 V CA -0.270 62.023 62.300 -0.013 0.000 0.896 158 V CB 2.191 34.009 31.823 -0.009 0.000 0.986 158 V HN 0.234 nan 8.190 nan 0.000 0.447 159 T N 3.552 118.067 114.554 -0.065 0.000 2.861 159 T HA 0.434 4.784 4.350 0.000 0.000 0.287 159 T C -0.372 174.221 174.700 -0.178 0.000 1.003 159 T CA -0.578 61.467 62.100 -0.092 0.000 0.977 159 T CB 0.803 69.621 68.868 -0.083 0.000 0.996 159 T HN 0.824 nan 8.240 nan 0.000 0.448 160 N N 0.762 119.366 118.700 -0.159 0.000 2.621 160 N HA -0.002 4.738 4.740 0.000 0.000 0.269 160 N C -0.785 174.626 175.510 -0.165 0.000 1.154 160 N CA 0.418 53.329 53.050 -0.232 0.000 0.696 160 N CB -0.652 37.471 38.487 -0.608 0.000 0.878 160 N HN 0.880 nan 8.380 nan 0.000 0.550 161 A N 0.687 123.491 122.820 -0.026 0.000 2.498 161 A HA 0.813 5.133 4.320 0.000 0.000 0.298 161 A C -1.697 176.001 177.584 0.190 0.000 1.075 161 A CA -0.545 51.523 52.037 0.051 0.000 0.714 161 A CB 1.361 20.371 19.000 0.018 0.000 1.299 161 A HN 0.398 nan 8.150 nan 0.000 0.407 162 W N 2.365 123.643 121.300 -0.036 0.000 2.884 162 W HA 0.644 5.304 4.660 0.000 0.000 0.336 162 W C -2.128 174.379 176.519 -0.020 0.000 1.038 162 W CA -1.287 56.049 57.345 -0.016 0.000 1.247 162 W CB 0.951 30.402 29.460 -0.014 0.000 1.351 162 W HN 0.519 nan 8.180 nan 0.000 0.446 163 I N 5.931 126.543 120.570 0.070 0.000 2.328 163 I HA 0.213 4.384 4.170 0.000 0.000 0.287 163 I C -0.563 175.408 176.117 -0.243 0.000 1.012 163 I CA -0.236 60.994 61.300 -0.118 0.000 1.195 163 I CB 1.189 39.175 38.000 -0.023 0.000 1.350 163 I HN 0.302 nan 8.210 nan 0.000 0.464 164 D N 4.634 124.772 120.400 -0.436 0.000 2.896 164 D HA 0.312 4.953 4.640 0.000 0.000 0.241 164 D C 0.136 176.252 176.300 -0.306 0.000 1.188 164 D CA -0.154 53.591 54.000 -0.424 0.000 0.879 164 D CB 0.865 41.130 40.800 -0.892 0.000 1.553 164 D HN 0.468 nan 8.370 nan 0.000 0.515 165 H N 1.724 120.611 119.070 -0.306 0.000 2.791 165 H HA -0.171 4.385 4.556 0.000 0.000 0.302 165 H C -0.680 174.370 175.328 -0.463 0.000 1.198 165 H CA 0.692 56.519 56.048 -0.368 0.000 1.145 165 H CB -1.139 28.352 29.762 -0.453 0.000 1.385 165 H HN 0.484 nan 8.280 nan 0.000 0.409 166 N N 0.218 118.709 118.700 -0.349 0.000 2.492 166 N HA 0.232 4.973 4.740 0.000 0.000 0.289 166 N C -0.022 175.277 175.510 -0.351 0.000 1.133 166 N CA -0.365 52.461 53.050 -0.373 0.000 0.961 166 N CB 1.411 39.686 38.487 -0.353 0.000 1.186 166 N HN 0.016 nan 8.380 nan 0.000 0.493 167 S N 1.375 116.890 115.700 -0.309 0.000 2.448 167 S HA 0.458 4.929 4.470 0.000 0.000 0.320 167 S C -0.156 174.350 174.600 -0.158 0.000 1.071 167 S CA -0.645 57.478 58.200 -0.129 0.000 1.113 167 S CB 0.179 63.381 63.200 0.003 0.000 0.972 167 S HN 0.269 nan 8.310 nan 0.000 0.465 168 L N 3.648 124.692 121.223 -0.297 0.000 2.349 168 L HA 0.693 5.033 4.340 0.000 0.000 0.278 168 L C -0.082 176.473 176.870 -0.526 0.000 0.996 168 L CA -0.378 54.250 54.840 -0.354 0.000 0.825 168 L CB 1.621 43.451 42.059 -0.380 0.000 1.243 168 L HN 0.714 nan 8.230 nan 0.000 0.412 169 S N 0.043 115.448 115.700 -0.491 0.000 2.570 169 S HA 0.384 4.854 4.470 0.000 0.000 0.270 169 S C -0.701 173.771 174.600 -0.214 0.000 1.149 169 S CA -0.898 56.920 58.200 -0.636 0.000 0.837 169 S CB 1.851 64.252 63.200 -1.332 0.000 1.124 169 S HN 0.682 nan 8.310 nan 0.000 0.465 170 D N 0.230 120.607 120.400 -0.038 0.000 2.894 170 D HA -0.163 4.478 4.640 0.000 0.000 0.216 170 D C -0.439 175.942 176.300 0.135 0.000 1.245 170 D CA 0.550 54.608 54.000 0.097 0.000 0.728 170 D CB -1.444 39.346 40.800 -0.015 0.000 0.924 170 D HN 0.724 nan 8.370 nan 0.000 0.395 171 C N 1.109 120.570 119.300 0.268 0.000 2.401 171 C HA 0.536 4.996 4.460 0.000 0.000 0.356 171 C C 2.230 177.337 174.990 0.195 0.000 1.192 171 C CA 0.019 59.140 59.018 0.171 0.000 2.028 171 C CB 1.471 29.248 27.740 0.062 0.000 2.344 171 C HN 0.636 nan 8.230 nan 0.000 0.525 172 S N 0.420 116.185 115.700 0.109 0.000 2.402 172 S HA -0.089 4.381 4.470 0.000 0.000 0.229 172 S C 0.523 175.172 174.600 0.081 0.000 1.021 172 S CA 1.540 59.782 58.200 0.070 0.000 0.974 172 S CB -0.141 63.092 63.200 0.055 0.000 0.800 172 S HN 0.842 nan 8.310 nan 0.000 0.484 173 D N 0.587 121.065 120.400 0.130 0.000 3.221 173 D HA 0.392 5.032 4.640 0.000 0.000 0.207 173 D C 0.731 177.168 176.300 0.230 0.000 1.292 173 D CA 0.249 54.325 54.000 0.127 0.000 1.410 173 D CB -0.253 40.604 40.800 0.095 0.000 0.956 173 D HN 0.423 nan 8.370 nan 0.000 0.177 174 G N -0.048 108.852 108.800 0.167 0.000 2.521 174 G HA2 0.509 4.469 3.960 0.000 0.000 0.323 174 G HA3 0.509 4.469 3.960 0.000 0.000 0.323 174 G C 0.552 175.440 174.900 -0.020 0.000 1.211 174 G CA -0.377 44.826 45.100 0.172 0.000 0.979 174 G HN 0.142 nan 8.290 nan 0.000 0.490 175 L N -0.810 120.335 121.223 -0.130 0.000 2.286 175 L HA 0.416 4.756 4.340 0.000 0.000 0.203 175 L C 0.441 177.291 176.870 -0.034 0.000 1.068 175 L CA 0.732 55.470 54.840 -0.169 0.000 0.811 175 L CB 0.021 41.985 42.059 -0.159 0.000 0.989 175 L HN 0.230 nan 8.230 nan 0.000 0.467 176 I N -0.311 120.271 120.570 0.020 0.000 2.533 176 I HA 0.245 4.415 4.170 0.000 0.000 0.290 176 I C -1.308 174.819 176.117 0.017 0.000 1.056 176 I CA -0.423 60.889 61.300 0.021 0.000 1.057 176 I CB 2.620 40.675 38.000 0.093 0.000 1.240 176 I HN -0.053 nan 8.210 nan 0.000 0.423 177 D N 6.639 127.032 120.400 -0.012 0.000 2.505 177 D HA 0.403 5.043 4.640 0.000 0.000 0.250 177 D C -1.570 174.717 176.300 -0.022 0.000 1.164 177 D CA -0.230 53.783 54.000 0.021 0.000 0.870 177 D CB 2.401 43.222 40.800 0.036 0.000 1.160 177 D HN 0.132 nan 8.370 nan 0.000 0.549 178 V N 3.773 123.689 119.914 0.003 0.000 2.409 178 V HA 0.544 4.665 4.120 0.000 0.000 0.291 178 V C 0.411 176.486 176.094 -0.033 0.000 1.020 178 V CA -0.262 62.030 62.300 -0.013 0.000 0.848 178 V CB 1.435 33.273 31.823 0.024 0.000 0.990 178 V HN 0.756 nan 8.190 nan 0.000 0.430 179 T N 1.220 115.729 114.554 -0.074 0.000 2.645 179 T HA 0.641 4.991 4.350 0.000 0.000 0.300 179 T C -0.259 174.454 174.700 0.021 0.000 1.210 179 T CA -0.871 61.196 62.100 -0.055 0.000 1.034 179 T CB 1.188 69.893 68.868 -0.273 0.000 1.537 179 T HN 1.231 nan 8.240 nan 0.000 0.492 180 L N 0.800 122.107 121.223 0.141 0.000 3.721 180 L HA 0.079 4.419 4.340 0.000 0.000 0.625 180 L C 0.893 177.875 176.870 0.185 0.000 1.186 180 L CA 1.503 56.540 54.840 0.328 0.000 0.961 180 L CB -1.321 40.835 42.059 0.162 0.000 1.418 180 L HN 2.186 nan 8.230 nan 0.000 0.838 181 G N 1.837 110.701 108.800 0.106 0.000 2.273 181 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 181 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 181 G C 0.333 175.237 174.900 0.006 0.000 1.047 181 G CA 0.438 45.542 45.100 0.008 0.000 0.869 181 G HN 0.882 nan 8.290 nan 0.000 0.502 182 S N -0.605 115.104 115.700 0.015 0.000 2.554 182 S HA 0.819 5.289 4.470 0.000 0.000 0.278 182 S C 0.329 174.919 174.600 -0.017 0.000 1.242 182 S CA 0.458 58.658 58.200 -0.000 0.000 1.051 182 S CB 2.038 65.242 63.200 0.007 0.000 0.986 182 S HN 0.882 nan 8.310 nan 0.000 0.502 183 T N 0.478 115.016 114.554 -0.027 0.000 2.733 183 T HA 0.535 4.886 4.350 0.000 0.000 0.312 183 T C -0.123 174.561 174.700 -0.027 0.000 1.590 183 T CA 0.369 62.440 62.100 -0.048 0.000 1.005 183 T CB 0.760 69.579 68.868 -0.081 0.000 1.528 183 T HN 1.328 nan 8.240 nan 0.000 0.496 184 G N 1.802 110.594 108.800 -0.013 0.000 2.289 184 G HA2 -0.147 3.813 3.960 0.000 0.000 0.280 184 G HA3 -0.147 3.813 3.960 0.000 0.000 0.280 184 G C -0.268 174.686 174.900 0.089 0.000 1.089 184 G CA 0.397 45.536 45.100 0.065 0.000 0.939 184 G HN 0.808 nan 8.290 nan 0.000 0.499 185 I N 0.152 120.805 120.570 0.139 0.000 2.509 185 I HA 0.506 4.676 4.170 0.000 0.000 0.293 185 I C 0.112 176.349 176.117 0.200 0.000 1.020 185 I CA -0.747 60.636 61.300 0.139 0.000 1.088 185 I CB 2.444 40.507 38.000 0.105 0.000 1.267 185 I HN 0.072 nan 8.210 nan 0.000 0.430 186 T N 6.657 121.325 114.554 0.190 0.000 2.807 186 T HA 0.606 4.956 4.350 0.000 0.000 0.279 186 T C -0.334 174.558 174.700 0.320 0.000 0.993 186 T CA -0.304 61.920 62.100 0.208 0.000 0.970 186 T CB 1.181 70.069 68.868 0.034 0.000 0.950 186 T HN 0.259 nan 8.240 nan 0.000 0.441 187 I N 3.849 124.566 120.570 0.245 0.000 2.390 187 I HA 0.412 4.582 4.170 0.000 0.000 0.283 187 I C 0.059 176.288 176.117 0.187 0.000 1.016 187 I CA -0.346 61.086 61.300 0.220 0.000 1.151 187 I CB 1.015 39.143 38.000 0.214 0.000 1.293 187 I HN 0.648 nan 8.210 nan 0.000 0.458 188 S N 3.804 119.604 115.700 0.166 0.000 2.564 188 S HA 0.496 4.966 4.470 0.000 0.000 0.274 188 S C 0.128 174.702 174.600 -0.042 0.000 1.124 188 S CA -0.815 57.467 58.200 0.137 0.000 0.869 188 S CB 1.882 65.288 63.200 0.343 0.000 1.105 188 S HN 0.640 nan 8.310 nan 0.000 0.472 189 N N 0.683 119.326 118.700 -0.094 0.000 2.713 189 N HA -0.142 4.598 4.740 0.000 0.000 0.251 189 N C -0.808 174.440 175.510 -0.436 0.000 1.117 189 N CA 0.945 53.765 53.050 -0.382 0.000 0.770 189 N CB -1.364 36.556 38.487 -0.946 0.000 1.137 189 N HN 0.749 nan 8.380 nan 0.000 0.566 190 N N 0.356 118.854 118.700 -0.336 0.000 2.493 190 N HA 0.103 4.843 4.740 0.000 0.000 0.275 190 N C -0.185 175.073 175.510 -0.421 0.000 1.186 190 N CA -0.042 52.725 53.050 -0.470 0.000 0.978 190 N CB 0.953 38.986 38.487 -0.757 0.000 1.184 190 N HN 0.291 nan 8.380 nan 0.000 0.487 191 H N 0.894 119.658 119.070 -0.509 0.000 2.551 191 H HA 0.309 4.865 4.556 0.000 0.000 0.321 191 H C -1.078 174.116 175.328 -0.224 0.000 1.028 191 H CA -0.631 55.260 56.048 -0.261 0.000 1.215 191 H CB 0.359 30.070 29.762 -0.085 0.000 1.414 191 H HN 0.311 nan 8.280 nan 0.000 0.480 192 F N 6.877 126.886 119.950 0.098 0.000 2.427 192 F HA 0.315 4.842 4.527 0.000 0.000 0.346 192 F C -0.587 175.297 175.800 0.141 0.000 1.120 192 F CA -0.710 57.306 58.000 0.027 0.000 1.033 192 F CB 0.747 39.797 39.000 0.083 0.000 1.126 192 F HN 0.414 nan 8.300 nan 0.000 0.462 193 F N -0.130 119.823 119.950 0.005 0.000 2.741 193 F HA 0.494 5.021 4.527 0.000 0.000 0.313 193 F C -0.320 175.524 175.800 0.073 0.000 1.153 193 F CA -1.981 56.024 58.000 0.008 0.000 0.931 193 F CB 0.723 39.598 39.000 -0.208 0.000 1.335 193 F HN 0.279 nan 8.300 nan 0.000 0.460 194 N N 1.296 120.137 118.700 0.234 0.000 2.699 194 N HA -0.275 4.465 4.740 0.000 0.000 0.256 194 N C -1.275 174.279 175.510 0.073 0.000 0.993 194 N CA 1.628 54.750 53.050 0.121 0.000 0.759 194 N CB -1.491 37.056 38.487 0.101 0.000 0.906 194 N HN 1.098 nan 8.380 nan 0.000 0.541 195 H N -1.787 117.296 119.070 0.022 0.000 3.129 195 H HA 0.282 4.838 4.556 0.000 0.000 0.342 195 H C 0.586 175.997 175.328 0.139 0.000 1.092 195 H CA -0.583 55.467 56.048 0.004 0.000 1.310 195 H CB 0.857 30.614 29.762 -0.009 0.000 1.932 195 H HN 0.029 nan 8.280 nan 0.000 0.507 196 H N 3.168 121.995 119.070 -0.406 0.000 2.276 196 H HA 0.139 4.695 4.556 0.000 0.000 0.307 196 H C 0.107 175.386 175.328 -0.082 0.000 1.061 196 H CA 0.992 56.928 56.048 -0.188 0.000 1.336 196 H CB 0.253 29.900 29.762 -0.191 0.000 1.396 196 H HN 0.393 nan 8.280 nan 0.000 0.503 197 K N 1.486 121.904 120.400 0.030 0.000 2.184 197 K HA 0.165 4.485 4.320 0.000 0.000 0.259 197 K C 0.741 177.518 176.600 0.294 0.000 1.119 197 K CA -0.254 56.119 56.287 0.143 0.000 0.991 197 K CB 1.306 33.873 32.500 0.113 0.000 1.522 197 K HN -0.036 nan 8.250 nan 0.000 0.405 198 V N 2.181 122.201 119.914 0.177 0.000 2.273 198 V HA -0.025 4.095 4.120 0.000 0.000 0.242 198 V C 0.853 176.937 176.094 -0.016 0.000 1.035 198 V CA 1.046 63.403 62.300 0.094 0.000 1.013 198 V CB -0.062 31.741 31.823 -0.034 0.000 0.652 198 V HN 0.699 nan 8.190 nan 0.000 0.452 199 M N 0.242 119.811 119.600 -0.052 0.000 2.238 199 M HA 0.482 4.962 4.480 0.000 0.000 0.278 199 M C -2.442 173.861 176.300 0.005 0.000 1.040 199 M CA -0.636 54.643 55.300 -0.036 0.000 0.969 199 M CB 2.007 34.543 32.600 -0.107 0.000 1.694 199 M HN 0.170 nan 8.290 nan 0.000 0.472 200 L N 6.285 127.538 121.223 0.050 0.000 2.280 200 L HA 0.561 4.901 4.340 0.000 0.000 0.287 200 L C -1.444 175.484 176.870 0.097 0.000 1.023 200 L CA -0.144 54.747 54.840 0.086 0.000 0.819 200 L CB 1.465 43.609 42.059 0.141 0.000 1.212 200 L HN 0.707 nan 8.230 nan 0.000 0.420 201 L N 5.637 126.906 121.223 0.078 0.000 2.335 201 L HA 0.740 5.080 4.340 0.000 0.000 0.268 201 L C 0.381 177.310 176.870 0.099 0.000 1.037 201 L CA -0.656 54.228 54.840 0.075 0.000 0.895 201 L CB 0.677 42.765 42.059 0.048 0.000 1.266 201 L HN 0.788 nan 8.230 nan 0.000 0.439 202 G N 0.688 109.574 108.800 0.144 0.000 3.055 202 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 202 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 202 G C -0.400 174.676 174.900 0.294 0.000 1.087 202 G CA -0.688 44.532 45.100 0.200 0.000 0.779 202 G HN 0.618 nan 8.290 nan 0.000 0.599 203 H N 0.804 119.938 119.070 0.106 0.000 2.439 203 H HA 0.224 4.780 4.556 0.000 0.000 0.299 203 H C 1.122 176.492 175.328 0.071 0.000 1.033 203 H CA 1.714 57.801 56.048 0.064 0.000 1.348 203 H CB 0.586 30.360 29.762 0.020 0.000 1.449 203 H HN 0.729 nan 8.280 nan 0.000 0.544 204 D N -0.146 120.404 120.400 0.249 0.000 2.450 204 D HA 0.078 4.718 4.640 0.000 0.000 0.238 204 D C -0.296 176.143 176.300 0.232 0.000 1.020 204 D CA -0.426 53.682 54.000 0.180 0.000 1.010 204 D CB 1.729 42.628 40.800 0.165 0.000 1.342 204 D HN 0.226 nan 8.370 nan 0.000 0.530 205 D N -1.232 119.260 120.400 0.153 0.000 2.538 205 D HA 0.008 4.648 4.640 0.000 0.000 0.234 205 D C 0.394 176.833 176.300 0.232 0.000 1.191 205 D CA -0.217 53.877 54.000 0.157 0.000 0.828 205 D CB -0.293 40.546 40.800 0.065 0.000 0.981 205 D HN 0.338 nan 8.370 nan 0.000 0.490 206 T N -3.648 111.079 114.554 0.288 0.000 3.252 206 T HA 0.040 4.390 4.350 0.000 0.000 0.295 206 T C -0.343 174.545 174.700 0.313 0.000 0.897 206 T CA -0.366 61.874 62.100 0.234 0.000 0.905 206 T CB -0.397 68.567 68.868 0.159 0.000 1.202 206 T HN 0.027 nan 8.240 nan 0.000 0.592 207 Y N 2.809 123.182 120.300 0.122 0.000 2.915 207 Y HA 0.442 4.992 4.550 0.000 0.000 0.350 207 Y C 0.762 176.495 175.900 -0.277 0.000 1.061 207 Y CA -2.263 55.828 58.100 -0.015 0.000 1.179 207 Y CB 0.365 38.856 38.460 0.052 0.000 1.180 207 Y HN -0.034 nan 8.280 nan 0.000 0.605 208 D N 1.097 121.275 120.400 -0.370 0.000 2.191 208 D HA -0.268 4.372 4.640 0.000 0.000 0.195 208 D C 1.387 177.351 176.300 -0.560 0.000 1.003 208 D CA 2.250 55.925 54.000 -0.540 0.000 0.867 208 D CB 0.139 40.759 40.800 -0.299 0.000 0.926 208 D HN 0.776 nan 8.370 nan 0.000 0.450 209 D N -1.381 118.678 120.400 -0.568 0.000 2.378 209 D HA -0.087 4.554 4.640 0.000 0.000 0.227 209 D C 0.779 176.879 176.300 -0.334 0.000 1.012 209 D CA 0.382 54.101 54.000 -0.468 0.000 0.905 209 D CB -0.048 40.387 40.800 -0.609 0.000 0.895 209 D HN 0.072 nan 8.370 nan 0.000 0.532 210 D N 0.181 120.406 120.400 -0.292 0.000 2.328 210 D HA 0.033 4.673 4.640 0.000 0.000 0.221 210 D C 1.213 177.463 176.300 -0.084 0.000 1.072 210 D CA 0.121 54.062 54.000 -0.098 0.000 0.850 210 D CB 0.168 41.021 40.800 0.088 0.000 0.922 210 D HN 0.248 nan 8.370 nan 0.000 0.516 211 K N 0.022 120.313 120.400 -0.183 0.000 2.362 211 K HA -0.031 4.289 4.320 0.000 0.000 0.200 211 K C 1.386 177.937 176.600 -0.082 0.000 1.046 211 K CA 0.657 56.888 56.287 -0.094 0.000 0.952 211 K CB 0.244 32.668 32.500 -0.127 0.000 0.753 211 K HN 0.028 nan 8.250 nan 0.000 0.466 212 S N 0.009 115.647 115.700 -0.104 0.000 2.577 212 S HA 0.114 4.584 4.470 0.000 0.000 0.219 212 S C 0.520 175.048 174.600 -0.120 0.000 0.962 212 S CA -0.482 57.654 58.200 -0.106 0.000 0.921 212 S CB -0.186 62.953 63.200 -0.101 0.000 0.789 212 S HN 0.210 nan 8.310 nan 0.000 0.497 213 M N 2.574 122.117 119.600 -0.095 0.000 2.239 213 M HA 0.227 4.707 4.480 0.000 0.000 0.348 213 M C -0.988 175.206 176.300 -0.177 0.000 1.239 213 M CA 0.518 55.758 55.300 -0.099 0.000 1.114 213 M CB 0.289 32.869 32.600 -0.033 0.000 1.641 213 M HN 0.006 nan 8.290 nan 0.000 0.453 214 K N 4.474 124.709 120.400 -0.274 0.000 2.507 214 K HA 0.638 4.959 4.320 0.000 0.000 0.252 214 K C -1.768 174.657 176.600 -0.291 0.000 0.943 214 K CA -0.799 55.151 56.287 -0.561 0.000 0.808 214 K CB 2.492 34.210 32.500 -1.304 0.000 1.142 214 K HN 0.535 nan 8.250 nan 0.000 0.426 215 V N 1.712 121.660 119.914 0.057 0.000 2.789 215 V HA 0.398 4.518 4.120 0.000 0.000 0.311 215 V C -0.522 175.899 176.094 0.544 0.000 1.073 215 V CA -0.801 61.685 62.300 0.310 0.000 0.921 215 V CB 2.341 34.264 31.823 0.166 0.000 1.009 215 V HN 0.744 nan 8.190 nan 0.000 0.426 216 T N 3.446 118.295 114.554 0.491 0.000 2.771 216 T HA 0.566 4.916 4.350 0.000 0.000 0.281 216 T C -0.464 174.363 174.700 0.212 0.000 0.982 216 T CA -0.333 61.993 62.100 0.376 0.000 0.978 216 T CB 1.463 70.510 68.868 0.298 0.000 0.930 216 T HN 0.371 nan 8.240 nan 0.000 0.447 217 V N 3.119 123.121 119.914 0.147 0.000 2.326 217 V HA 0.792 4.912 4.120 0.000 0.000 0.281 217 V C -0.072 176.018 176.094 -0.006 0.000 1.015 217 V CA -0.579 61.790 62.300 0.114 0.000 0.823 217 V CB 0.730 32.651 31.823 0.164 0.000 1.009 217 V HN 1.091 nan 8.190 nan 0.000 0.436 218 A N 3.519 126.281 122.820 -0.097 0.000 2.520 218 A HA 0.834 5.154 4.320 0.000 0.000 0.298 218 A C -0.412 176.934 177.584 -0.396 0.000 1.051 218 A CA -0.581 51.195 52.037 -0.434 0.000 0.690 218 A CB 0.774 19.349 19.000 -0.709 0.000 1.281 218 A HN 0.985 nan 8.150 nan 0.000 0.402 219 F N -0.597 119.335 119.950 -0.031 0.000 3.093 219 F HA -0.233 4.294 4.527 0.000 0.000 0.287 219 F C 0.543 176.248 175.800 -0.159 0.000 0.882 219 F CA 0.719 58.669 58.000 -0.083 0.000 1.063 219 F CB -2.212 36.737 39.000 -0.086 0.000 1.097 219 F HN 0.652 nan 8.300 nan 0.000 0.604 220 N N 1.039 119.660 118.700 -0.132 0.000 2.508 220 N HA 0.352 5.092 4.740 0.000 0.000 0.285 220 N C 0.076 175.359 175.510 -0.378 0.000 1.144 220 N CA -0.587 52.279 53.050 -0.308 0.000 0.978 220 N CB 1.145 39.313 38.487 -0.532 0.000 1.180 220 N HN 0.203 nan 8.380 nan 0.000 0.484 221 Q N 1.540 121.151 119.800 -0.316 0.000 2.360 221 Q HA 0.305 4.645 4.340 0.000 0.000 0.254 221 Q C -1.750 174.186 176.000 -0.107 0.000 0.975 221 Q CA -0.119 55.569 55.803 -0.190 0.000 0.912 221 Q CB 0.060 28.682 28.738 -0.194 0.000 1.212 221 Q HN 0.341 nan 8.270 nan 0.000 0.452 222 F N 3.894 123.867 119.950 0.038 0.000 2.303 222 F HA 0.737 5.264 4.527 0.000 0.000 0.368 222 F C 0.961 176.883 175.800 0.204 0.000 1.105 222 F CA 0.480 58.535 58.000 0.091 0.000 1.153 222 F CB 1.221 40.075 39.000 -0.244 0.000 1.362 222 F HN 0.746 nan 8.300 nan 0.000 0.511 223 G N 3.820 112.894 108.800 0.456 0.000 2.381 223 G HA2 0.068 4.028 3.960 0.000 0.000 0.672 223 G HA3 0.068 4.028 3.960 0.000 0.000 0.672 223 G C -3.398 171.746 174.900 0.407 0.000 1.324 223 G CA -1.357 43.977 45.100 0.390 0.000 0.975 223 G HN 0.271 nan 8.290 nan 0.000 0.593 224 P HA 0.330 nan 4.420 nan 0.000 0.278 224 P C 0.206 177.660 177.300 0.258 0.000 1.266 224 P CA 0.047 63.287 63.100 0.234 0.000 0.807 224 P CB 0.320 32.112 31.700 0.154 0.000 1.094 225 N N -2.617 116.209 118.700 0.210 0.000 2.735 225 N HA -0.155 4.585 4.740 0.000 0.000 0.248 225 N C -0.351 175.309 175.510 0.249 0.000 1.083 225 N CA 0.274 53.447 53.050 0.203 0.000 0.703 225 N CB -1.662 36.932 38.487 0.179 0.000 1.005 225 N HN 0.608 nan 8.380 nan 0.000 0.550 226 A N -0.357 122.632 122.820 0.282 0.000 2.290 226 A HA 0.717 5.037 4.320 0.000 0.000 0.310 226 A C 1.396 179.125 177.584 0.240 0.000 1.202 226 A CA 0.075 52.288 52.037 0.294 0.000 0.837 226 A CB 0.970 20.180 19.000 0.349 0.000 1.139 226 A HN 0.303 nan 8.150 nan 0.000 0.509 227 G N 0.871 109.789 108.800 0.196 0.000 2.456 227 G HA2 0.327 4.287 3.960 0.000 0.000 0.213 227 G HA3 0.327 4.287 3.960 0.000 0.000 0.213 227 G C 0.538 175.398 174.900 -0.065 0.000 1.215 227 G CA 1.285 46.421 45.100 0.059 0.000 0.805 227 G HN 1.069 nan 8.290 nan 0.000 0.537 228 Q N -2.632 117.065 119.800 -0.173 0.000 2.869 228 Q HA 0.341 4.681 4.340 0.000 0.000 0.322 228 Q C -1.122 174.603 176.000 -0.459 0.000 0.832 228 Q CA -0.877 54.598 55.803 -0.546 0.000 0.791 228 Q CB 0.633 28.928 28.738 -0.737 0.000 1.412 228 Q HN 0.355 nan 8.270 nan 0.000 0.483 229 R N -0.181 119.946 120.500 -0.622 0.000 3.125 229 R HA -0.123 4.217 4.340 0.000 0.000 0.258 229 R C -0.658 175.492 176.300 -0.249 0.000 0.968 229 R CA 1.031 57.003 56.100 -0.214 0.000 0.656 229 R CB -1.936 28.322 30.300 -0.070 0.000 1.251 229 R HN 0.663 nan 8.270 nan 0.000 0.428 230 M N 0.637 120.035 119.600 -0.337 0.000 3.062 230 M HA 0.248 4.728 4.480 0.000 0.000 0.270 230 M C -2.228 173.825 176.300 -0.412 0.000 1.270 230 M CA -1.407 53.550 55.300 -0.572 0.000 0.702 230 M CB 1.463 33.527 32.600 -0.894 0.000 1.398 230 M HN 0.012 nan 8.290 nan 0.000 0.490 231 P HA 0.341 nan 4.420 nan 0.000 0.284 231 P C -1.105 176.155 177.300 -0.067 0.000 1.287 231 P CA -0.696 62.324 63.100 -0.135 0.000 0.824 231 P CB 1.230 32.893 31.700 -0.060 0.000 1.180 232 R N 0.412 120.906 120.500 -0.011 0.000 2.265 232 R HA 0.658 4.998 4.340 0.000 0.000 0.328 232 R C -0.976 175.327 176.300 0.004 0.000 0.969 232 R CA -0.461 55.665 56.100 0.043 0.000 0.832 232 R CB 0.440 30.806 30.300 0.111 0.000 1.139 232 R HN 0.597 nan 8.270 nan 0.000 0.457 233 A N 4.477 127.274 122.820 -0.037 0.000 2.356 233 A HA 0.652 4.973 4.320 0.000 0.000 0.323 233 A C -0.883 176.668 177.584 -0.056 0.000 1.119 233 A CA -0.803 51.210 52.037 -0.041 0.000 0.790 233 A CB 1.438 20.387 19.000 -0.084 0.000 1.273 233 A HN 0.790 nan 8.150 nan 0.000 0.452 234 R N 0.458 120.931 120.500 -0.045 0.000 2.575 234 R HA 0.497 4.838 4.340 0.000 0.000 0.293 234 R C -0.707 175.555 176.300 -0.063 0.000 0.983 234 R CA -0.465 55.547 56.100 -0.147 0.000 0.887 234 R CB 0.778 31.018 30.300 -0.100 0.000 1.184 234 R HN 0.862 nan 8.270 nan 0.000 0.445 235 Y N -0.379 119.853 120.300 -0.112 0.000 2.818 235 Y HA -0.382 4.168 4.550 0.000 0.000 0.487 235 Y C 1.014 176.857 175.900 -0.095 0.000 1.146 235 Y CA 1.923 59.960 58.100 -0.105 0.000 2.839 235 Y CB -1.712 36.716 38.460 -0.053 0.000 0.893 235 Y HN 0.776 nan 8.280 nan 0.000 0.545 236 G N -0.750 108.106 108.800 0.093 0.000 2.714 236 G HA2 0.495 4.455 3.960 0.000 0.000 0.197 236 G HA3 0.495 4.455 3.960 0.000 0.000 0.197 236 G C -0.928 173.962 174.900 -0.016 0.000 1.449 236 G CA 0.140 45.251 45.100 0.018 0.000 1.065 236 G HN 0.391 nan 8.290 nan 0.000 0.575 237 L N -0.480 120.718 121.223 -0.041 0.000 2.381 237 L HA 0.731 5.071 4.340 0.000 0.000 0.274 237 L C -1.029 175.857 176.870 0.025 0.000 0.988 237 L CA -0.676 54.151 54.840 -0.022 0.000 0.824 237 L CB 2.259 44.286 42.059 -0.053 0.000 1.263 237 L HN 0.252 nan 8.230 nan 0.000 0.410 238 V N 4.328 124.285 119.914 0.072 0.000 2.577 238 V HA 0.381 4.501 4.120 0.000 0.000 0.303 238 V C -0.717 175.511 176.094 0.223 0.000 1.042 238 V CA -0.573 61.816 62.300 0.149 0.000 0.872 238 V CB 1.515 33.379 31.823 0.068 0.000 0.998 238 V HN 0.856 nan 8.190 nan 0.000 0.423 239 H N 3.953 123.146 119.070 0.204 0.000 2.594 239 H HA 0.603 5.159 4.556 0.000 0.000 0.304 239 H C -1.377 174.041 175.328 0.150 0.000 1.068 239 H CA -0.564 55.571 56.048 0.145 0.000 1.308 239 H CB 1.711 31.556 29.762 0.139 0.000 1.409 239 H HN 0.476 nan 8.280 nan 0.000 0.460 240 V N 5.298 125.190 119.914 -0.036 0.000 2.294 240 V HA 0.451 4.571 4.120 0.000 0.000 0.272 240 V C -0.109 175.875 176.094 -0.183 0.000 1.027 240 V CA -0.455 61.820 62.300 -0.041 0.000 0.823 240 V CB 0.546 32.426 31.823 0.095 0.000 1.030 240 V HN 0.838 nan 8.190 nan 0.000 0.457 241 A N 3.582 126.224 122.820 -0.297 0.000 2.356 241 A HA 0.682 5.002 4.320 0.000 0.000 0.310 241 A C 0.458 177.863 177.584 -0.299 0.000 1.075 241 A CA -0.636 51.207 52.037 -0.323 0.000 0.746 241 A CB 0.485 19.214 19.000 -0.452 0.000 1.221 241 A HN 0.907 nan 8.150 nan 0.000 0.443 242 N N 1.071 119.665 118.700 -0.176 0.000 2.727 242 N HA -0.149 4.591 4.740 0.000 0.000 0.249 242 N C -0.379 175.065 175.510 -0.110 0.000 1.048 242 N CA 0.585 53.568 53.050 -0.112 0.000 0.714 242 N CB -0.734 37.732 38.487 -0.035 0.000 0.959 242 N HN 0.780 nan 8.380 nan 0.000 0.544 243 N N 0.714 119.368 118.700 -0.077 0.000 2.489 243 N HA 0.245 4.986 4.740 0.000 0.000 0.284 243 N C -0.438 175.046 175.510 -0.043 0.000 1.158 243 N CA -0.300 52.719 53.050 -0.051 0.000 0.965 243 N CB 1.070 39.585 38.487 0.047 0.000 1.195 243 N HN 0.188 nan 8.380 nan 0.000 0.506 244 N N 0.579 119.230 118.700 -0.083 0.000 2.417 244 N HA 0.253 4.993 4.740 0.000 0.000 0.274 244 N C -1.870 173.663 175.510 0.038 0.000 0.987 244 N CA -0.308 52.742 53.050 0.000 0.000 0.912 244 N CB 0.469 38.955 38.487 -0.002 0.000 1.177 244 N HN 0.335 nan 8.380 nan 0.000 0.490 245 Y N 1.486 121.882 120.300 0.159 0.000 2.334 245 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 245 Y C 0.135 176.233 175.900 0.330 0.000 0.960 245 Y CA -0.823 57.485 58.100 0.347 0.000 1.164 245 Y CB 0.933 39.672 38.460 0.465 0.000 1.155 245 Y HN 0.430 nan 8.280 nan 0.000 0.478 246 D N 4.608 125.255 120.400 0.412 0.000 2.371 246 D HA 0.168 4.808 4.640 0.000 0.000 0.242 246 D C -2.460 174.003 176.300 0.271 0.000 1.218 246 D CA -1.700 52.468 54.000 0.280 0.000 0.945 246 D CB 0.290 41.218 40.800 0.213 0.000 1.137 246 D HN 0.211 nan 8.370 nan 0.000 0.464 247 P HA -0.014 nan 4.420 nan 0.000 0.260 247 P C -0.486 176.772 177.300 -0.071 0.000 1.185 247 P CA 0.211 63.145 63.100 -0.275 0.000 0.763 247 P CB -0.077 31.470 31.700 -0.254 0.000 0.776 248 W N 3.591 124.946 121.300 0.093 0.000 2.116 248 W HA 0.413 5.074 4.660 0.000 0.000 0.374 248 W C 1.225 177.743 176.519 -0.001 0.000 1.445 248 W CA -0.568 56.806 57.345 0.047 0.000 1.582 248 W CB -0.147 29.316 29.460 0.004 0.000 1.263 248 W HN 0.276 nan 8.180 nan 0.000 0.683 249 N N -0.789 118.049 118.700 0.231 0.000 2.436 249 N HA 0.007 4.747 4.740 0.000 0.000 0.178 249 N C 1.086 176.677 175.510 0.135 0.000 1.026 249 N CA 1.022 54.121 53.050 0.081 0.000 0.880 249 N CB 0.345 38.812 38.487 -0.033 0.000 1.061 249 N HN 0.595 nan 8.380 nan 0.000 0.434 250 I N -1.276 119.412 120.570 0.197 0.000 3.739 250 I HA 0.153 4.323 4.170 0.000 0.000 0.272 250 I C -0.343 175.993 176.117 0.364 0.000 1.167 250 I CA -0.180 61.263 61.300 0.238 0.000 1.386 250 I CB 0.486 38.586 38.000 0.166 0.000 1.490 250 I HN 0.022 nan 8.210 nan 0.000 0.452 251 Y N -1.104 119.225 120.300 0.049 0.000 2.689 251 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 251 Y C 0.228 175.727 175.900 -0.669 0.000 1.208 251 Y CA -0.773 57.106 58.100 -0.369 0.000 1.055 251 Y CB 0.968 39.269 38.460 -0.266 0.000 1.304 251 Y HN -0.147 nan 8.280 nan 0.000 0.455 252 A N 0.957 123.194 122.820 -0.972 0.000 1.938 252 A HA 0.481 4.801 4.320 0.000 0.000 0.207 252 A C 0.146 177.484 177.584 -0.409 0.000 1.292 252 A CA 0.564 52.125 52.037 -0.794 0.000 0.700 252 A CB 0.059 18.350 19.000 -1.180 0.000 0.947 252 A HN 0.576 nan 8.150 nan 0.000 0.476 253 I N -0.344 120.057 120.570 -0.281 0.000 2.436 253 I HA 0.610 4.780 4.170 0.000 0.000 0.289 253 I C 0.261 176.309 176.117 -0.115 0.000 1.010 253 I CA -0.453 60.736 61.300 -0.185 0.000 1.098 253 I CB 2.024 39.854 38.000 -0.283 0.000 1.266 253 I HN 0.330 nan 8.210 nan 0.000 0.434 254 G N 3.181 111.946 108.800 -0.059 0.000 2.682 254 G HA2 0.865 4.825 3.960 0.000 0.000 0.303 254 G HA3 0.865 4.825 3.960 0.000 0.000 0.303 254 G C -1.104 173.764 174.900 -0.053 0.000 1.341 254 G CA -0.464 44.555 45.100 -0.135 0.000 0.784 254 G HN 0.921 nan 8.290 nan 0.000 0.497 255 G N -1.510 107.395 108.800 0.175 0.000 2.316 255 G HA2 0.695 4.655 3.960 0.000 0.000 0.296 255 G HA3 0.695 4.655 3.960 0.000 0.000 0.296 255 G C -0.762 174.302 174.900 0.274 0.000 1.399 255 G CA 0.780 45.981 45.100 0.169 0.000 0.833 255 G HN 1.960 nan 8.290 nan 0.000 0.565 256 S N -1.740 113.986 115.700 0.043 0.000 2.618 256 S HA 0.774 5.244 4.470 0.000 0.000 0.277 256 S C 0.301 174.673 174.600 -0.380 0.000 1.138 256 S CA 0.382 58.583 58.200 0.002 0.000 0.844 256 S CB 1.596 64.805 63.200 0.015 0.000 1.127 256 S HN 2.225 nan 8.310 nan 0.000 0.474 257 S N 1.473 116.943 115.700 -0.383 0.000 3.706 257 S HA -0.194 4.276 4.470 0.000 0.000 0.363 257 S C 0.327 174.425 174.600 -0.837 0.000 0.999 257 S CA 0.913 58.757 58.200 -0.594 0.000 1.143 257 S CB -2.433 60.177 63.200 -0.982 0.000 0.902 257 S HN 1.299 nan 8.310 nan 0.000 0.476 258 N N -1.021 116.762 118.700 -1.528 0.000 2.667 258 N HA -0.168 4.572 4.740 0.000 0.000 0.263 258 N C -1.989 173.126 175.510 -0.658 0.000 1.038 258 N CA 0.494 52.587 53.050 -1.595 0.000 0.749 258 N CB -0.197 37.822 38.487 -0.781 0.000 0.892 258 N HN 0.403 nan 8.380 nan 0.000 0.546 259 P HA 0.160 nan 4.420 nan 0.000 0.276 259 P C -0.579 176.741 177.300 0.032 0.000 1.244 259 P CA 0.016 63.035 63.100 -0.136 0.000 0.801 259 P CB 0.962 32.586 31.700 -0.126 0.000 1.006 260 T N 2.500 117.064 114.554 0.017 0.000 2.767 260 T HA 0.491 4.841 4.350 0.000 0.000 0.288 260 T C 0.249 174.932 174.700 -0.030 0.000 0.963 260 T CA -0.169 61.978 62.100 0.077 0.000 1.019 260 T CB -0.084 68.825 68.868 0.068 0.000 0.923 260 T HN 0.220 nan 8.240 nan 0.000 0.468 261 I N 4.619 125.130 120.570 -0.098 0.000 2.411 261 I HA 0.336 4.506 4.170 0.000 0.000 0.284 261 I C -0.623 175.513 176.117 0.031 0.000 1.012 261 I CA -0.682 60.507 61.300 -0.185 0.000 1.119 261 I CB 1.367 38.965 38.000 -0.669 0.000 1.261 261 I HN 0.371 nan 8.210 nan 0.000 0.448 262 L N 5.566 126.843 121.223 0.090 0.000 2.283 262 L HA 0.365 4.705 4.340 0.000 0.000 0.281 262 L C 0.325 177.296 176.870 0.169 0.000 1.033 262 L CA -0.258 54.664 54.840 0.138 0.000 0.848 262 L CB 1.332 43.469 42.059 0.130 0.000 1.226 262 L HN 0.533 nan 8.230 nan 0.000 0.429 263 S N 3.767 119.517 115.700 0.084 0.000 2.438 263 S HA 0.360 4.830 4.470 0.000 0.000 0.293 263 S C -0.517 174.084 174.600 0.002 0.000 1.141 263 S CA -0.385 57.848 58.200 0.055 0.000 1.080 263 S CB 0.856 64.090 63.200 0.056 0.000 0.978 263 S HN 0.679 nan 8.310 nan 0.000 0.479 264 E N 3.172 123.377 120.200 0.008 0.000 2.274 264 E HA 0.479 4.829 4.350 0.000 0.000 0.269 264 E C 0.331 176.908 176.600 -0.038 0.000 0.891 264 E CA -0.241 56.163 56.400 0.006 0.000 0.784 264 E CB 1.015 30.779 29.700 0.106 0.000 1.225 264 E HN 1.079 nan 8.360 nan 0.000 0.412 265 G N 3.691 112.464 108.800 -0.045 0.000 2.249 265 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 265 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 265 G C -0.094 174.740 174.900 -0.110 0.000 1.036 265 G CA 0.305 45.370 45.100 -0.058 0.000 0.824 265 G HN 0.546 nan 8.290 nan 0.000 0.504 266 N N -0.323 118.261 118.700 -0.192 0.000 2.434 266 N HA 0.522 5.262 4.740 0.000 0.000 0.266 266 N C -0.234 174.978 175.510 -0.497 0.000 1.223 266 N CA 0.178 53.017 53.050 -0.352 0.000 0.972 266 N CB 1.513 39.666 38.487 -0.557 0.000 1.207 266 N HN 0.189 nan 8.380 nan 0.000 0.525 267 S N 0.614 116.039 115.700 -0.459 0.000 2.596 267 S HA 0.578 5.048 4.470 0.000 0.000 0.318 267 S C -1.542 172.912 174.600 -0.243 0.000 1.097 267 S CA -0.665 57.351 58.200 -0.306 0.000 1.080 267 S CB -0.292 62.855 63.200 -0.088 0.000 0.991 267 S HN 0.312 nan 8.310 nan 0.000 0.471 268 F N 2.724 122.727 119.950 0.089 0.000 2.427 268 F HA 0.372 4.899 4.527 0.000 0.000 0.348 268 F C 0.662 176.655 175.800 0.321 0.000 1.125 268 F CA -0.660 57.511 58.000 0.286 0.000 0.989 268 F CB 2.003 41.145 39.000 0.237 0.000 1.165 268 F HN 0.288 nan 8.300 nan 0.000 0.442 269 T N 3.402 118.231 114.554 0.458 0.000 2.753 269 T HA 0.625 4.975 4.350 0.000 0.000 0.297 269 T C 0.227 174.883 174.700 -0.074 0.000 0.981 269 T CA -0.517 61.706 62.100 0.205 0.000 0.956 269 T CB 0.788 69.729 68.868 0.122 0.000 0.936 269 T HN 0.689 nan 8.240 nan 0.000 0.463 270 A N 6.040 128.777 122.820 -0.138 0.000 2.351 270 A HA 0.669 4.989 4.320 0.000 0.000 0.257 270 A C -2.180 175.098 177.584 -0.509 0.000 1.087 270 A CA -1.446 50.249 52.037 -0.569 0.000 0.798 270 A CB -0.109 18.818 19.000 -0.122 0.000 1.033 270 A HN 0.459 nan 8.150 nan 0.000 0.488 271 P HA 0.112 nan 4.420 nan 0.000 0.274 271 P C 0.930 178.075 177.300 -0.258 0.000 1.260 271 P CA 0.282 63.129 63.100 -0.421 0.000 0.793 271 P CB 0.463 31.877 31.700 -0.477 0.000 1.048 272 S N -1.780 113.810 115.700 -0.183 0.000 2.406 272 S HA -0.069 4.401 4.470 0.000 0.000 0.228 272 S C 0.408 174.927 174.600 -0.135 0.000 1.020 272 S CA 0.502 58.630 58.200 -0.119 0.000 0.965 272 S CB -0.926 62.229 63.200 -0.076 0.000 0.798 272 S HN 0.397 nan 8.310 nan 0.000 0.488 273 E N 2.572 122.638 120.200 -0.223 0.000 2.376 273 E HA 0.228 4.578 4.350 0.000 0.000 0.266 273 E C 1.232 177.647 176.600 -0.308 0.000 1.009 273 E CA 0.401 56.608 56.400 -0.321 0.000 0.902 273 E CB 0.880 30.168 29.700 -0.687 0.000 0.972 273 E HN 0.455 nan 8.360 nan 0.000 0.439 274 S N 2.773 118.399 115.700 -0.122 0.000 2.399 274 S HA -0.248 4.222 4.470 0.000 0.000 0.231 274 S C 1.665 176.293 174.600 0.046 0.000 1.022 274 S CA 1.205 59.410 58.200 0.009 0.000 0.983 274 S CB -0.524 62.730 63.200 0.090 0.000 0.803 274 S HN 0.693 nan 8.310 nan 0.000 0.480 275 Y N 0.682 121.023 120.300 0.067 0.000 2.529 275 Y HA 0.512 5.062 4.550 0.000 0.000 0.290 275 Y C 1.408 177.366 175.900 0.095 0.000 1.177 275 Y CA -0.463 57.681 58.100 0.074 0.000 1.305 275 Y CB -0.374 38.116 38.460 0.050 0.000 1.047 275 Y HN 0.155 nan 8.280 nan 0.000 0.522 276 K N 0.210 120.466 120.400 -0.240 0.000 2.414 276 K HA 0.158 4.478 4.320 0.000 0.000 0.204 276 K C 1.104 177.779 176.600 0.125 0.000 1.026 276 K CA -0.193 56.069 56.287 -0.041 0.000 1.108 276 K CB 0.387 32.740 32.500 -0.245 0.000 0.855 276 K HN 0.033 nan 8.250 nan 0.000 0.517 277 K N 1.367 121.821 120.400 0.090 0.000 2.288 277 K HA -0.052 4.268 4.320 0.000 0.000 0.201 277 K C 0.593 177.198 176.600 0.009 0.000 1.048 277 K CA 0.593 56.968 56.287 0.146 0.000 0.956 277 K CB 0.112 32.768 32.500 0.261 0.000 0.746 277 K HN 0.293 nan 8.250 nan 0.000 0.461 278 E N 1.435 121.480 120.200 -0.258 0.000 2.290 278 E HA 0.024 4.374 4.350 0.000 0.000 0.277 278 E C 0.868 177.209 176.600 -0.432 0.000 1.035 278 E CA -0.294 55.648 56.400 -0.764 0.000 0.873 278 E CB 0.990 30.304 29.700 -0.643 0.000 1.029 278 E HN -0.237 nan 8.360 nan 0.000 0.419 279 V N 3.685 123.237 119.914 -0.603 0.000 2.343 279 V HA -0.177 3.943 4.120 0.000 0.000 0.247 279 V C 1.131 176.784 176.094 -0.736 0.000 1.051 279 V CA 2.039 63.801 62.300 -0.897 0.000 1.036 279 V CB -0.533 30.677 31.823 -1.022 0.000 0.654 279 V HN 0.836 nan 8.190 nan 0.000 0.451 280 T N -0.348 113.832 114.554 -0.623 0.000 2.910 280 T HA 0.489 4.839 4.350 0.000 0.000 0.293 280 T C -0.458 174.068 174.700 -0.289 0.000 1.015 280 T CA -0.560 61.263 62.100 -0.461 0.000 1.094 280 T CB 1.839 70.380 68.868 -0.546 0.000 0.968 280 T HN 0.308 nan 8.240 nan 0.000 0.521 281 K N 1.372 121.636 120.400 -0.227 0.000 2.601 281 K HA 0.444 4.764 4.320 0.000 0.000 0.249 281 K C -1.054 175.476 176.600 -0.117 0.000 0.966 281 K CA -0.739 55.349 56.287 -0.330 0.000 0.827 281 K CB 1.334 33.337 32.500 -0.827 0.000 1.178 281 K HN 0.477 nan 8.250 nan 0.000 0.437 282 R N 3.097 123.506 120.500 -0.152 0.000 2.357 282 R HA 0.457 4.797 4.340 0.000 0.000 0.296 282 R C -0.522 175.724 176.300 -0.091 0.000 1.052 282 R CA -0.144 55.887 56.100 -0.115 0.000 0.988 282 R CB 0.635 30.631 30.300 -0.506 0.000 1.025 282 R HN 0.461 nan 8.270 nan 0.000 0.469 283 I N 1.114 121.721 120.570 0.060 0.000 2.474 283 I HA 0.398 4.568 4.170 0.000 0.000 0.294 283 I C 0.897 177.055 176.117 0.069 0.000 1.005 283 I CA -0.141 61.165 61.300 0.010 0.000 1.113 283 I CB 2.246 40.243 38.000 -0.005 0.000 1.289 283 I HN 0.796 nan 8.210 nan 0.000 0.436 284 G N 3.541 112.343 108.800 0.004 0.000 2.132 284 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 284 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 284 G C 0.064 174.960 174.900 -0.008 0.000 0.989 284 G CA -0.385 44.724 45.100 0.015 0.000 0.676 284 G HN 0.613 nan 8.290 nan 0.000 0.522 285 c N 0.286 118.830 118.600 -0.094 0.000 2.463 285 c HA 0.477 5.048 4.570 0.000 0.000 0.380 285 c C 1.944 175.950 174.090 -0.140 0.000 1.264 285 c CA 0.285 56.507 56.329 -0.179 0.000 2.161 285 c CB 1.259 43.540 42.510 -0.381 0.000 2.515 285 c HN 0.658 nan 8.230 nan 0.000 0.565 286 E N 1.443 121.571 120.200 -0.121 0.000 2.106 286 E HA -0.081 4.269 4.350 0.000 0.000 0.192 286 E C 0.708 177.238 176.600 -0.118 0.000 0.984 286 E CA 1.294 57.637 56.400 -0.096 0.000 0.806 286 E CB 0.302 29.959 29.700 -0.073 0.000 0.750 286 E HN 0.865 nan 8.360 nan 0.000 0.458 287 S N -2.258 113.347 115.700 -0.159 0.000 2.611 287 S HA 0.277 4.747 4.470 0.000 0.000 0.268 287 S C -2.525 171.941 174.600 -0.224 0.000 1.156 287 S CA -1.107 56.995 58.200 -0.163 0.000 0.817 287 S CB 1.472 64.598 63.200 -0.123 0.000 1.122 287 S HN -0.203 nan 8.310 nan 0.000 0.466 288 P HA -0.009 nan 4.420 nan 0.000 0.215 288 P C 1.486 178.633 177.300 -0.256 0.000 1.157 288 P CA 1.610 64.553 63.100 -0.261 0.000 0.868 288 P CB -0.129 31.455 31.700 -0.195 0.000 0.788 289 S N -0.225 115.365 115.700 -0.182 0.000 2.383 289 S HA -0.165 4.305 4.470 0.000 0.000 0.229 289 S C 2.036 176.533 174.600 -0.172 0.000 1.030 289 S CA 1.379 59.486 58.200 -0.155 0.000 1.002 289 S CB -1.079 62.057 63.200 -0.108 0.000 0.829 289 S HN 0.181 nan 8.310 nan 0.000 0.467 290 A N -0.487 122.221 122.820 -0.186 0.000 2.067 290 A HA -0.045 4.275 4.320 0.000 0.000 0.219 290 A C 1.824 179.258 177.584 -0.250 0.000 1.158 290 A CA 0.921 52.858 52.037 -0.168 0.000 0.661 290 A CB -0.568 18.349 19.000 -0.139 0.000 0.801 290 A HN 0.597 nan 8.150 nan 0.000 0.452 291 c N -1.168 117.162 118.600 -0.450 0.000 3.000 291 c HA 0.527 5.098 4.570 0.000 0.000 0.286 291 c C 2.507 176.173 174.090 -0.707 0.000 1.343 291 c CA -0.380 55.430 56.329 -0.865 0.000 1.742 291 c CB -0.985 40.650 42.510 -1.457 0.000 2.200 291 c HN 0.698 nan 8.230 nan 0.000 0.621 292 A N 2.265 124.869 122.820 -0.361 0.000 2.070 292 A HA -0.197 4.123 4.320 0.000 0.000 0.220 292 A C 1.777 179.294 177.584 -0.112 0.000 1.159 292 A CA 2.001 53.900 52.037 -0.230 0.000 0.656 292 A CB -0.650 18.264 19.000 -0.144 0.000 0.800 292 A HN 0.863 nan 8.150 nan 0.000 0.453 293 N N -2.317 116.360 118.700 -0.037 0.000 2.446 293 N HA -0.058 4.682 4.740 0.000 0.000 0.179 293 N C -0.023 175.618 175.510 0.217 0.000 1.054 293 N CA -0.082 53.022 53.050 0.090 0.000 0.905 293 N CB -0.210 38.351 38.487 0.123 0.000 0.973 293 N HN 0.445 nan 8.380 nan 0.000 0.448 294 W N 1.655 122.893 121.300 -0.103 0.000 2.295 294 W HA 0.145 4.805 4.660 0.000 0.000 0.335 294 W C -0.154 176.383 176.519 0.029 0.000 1.351 294 W CA -1.359 55.939 57.345 -0.078 0.000 1.273 294 W CB -0.018 29.236 29.460 -0.342 0.000 1.214 294 W HN -0.245 nan 8.180 nan 0.000 0.563 295 V N 5.397 125.550 119.914 0.398 0.000 2.338 295 V HA 0.055 4.175 4.120 0.000 0.000 0.255 295 V C -0.685 175.774 176.094 0.608 0.000 1.082 295 V CA -0.489 62.031 62.300 0.366 0.000 0.951 295 V CB -0.677 31.282 31.823 0.228 0.000 1.102 295 V HN 0.361 nan 8.190 nan 0.000 0.489 296 W N 5.569 126.996 121.300 0.212 0.000 2.393 296 W HA 0.618 5.278 4.660 0.000 0.000 0.315 296 W C 0.299 177.025 176.519 0.345 0.000 1.009 296 W CA -1.158 56.358 57.345 0.284 0.000 1.313 296 W CB 0.967 30.583 29.460 0.261 0.000 1.269 296 W HN 0.327 nan 8.180 nan 0.000 0.420 297 R N 1.744 122.485 120.500 0.401 0.000 2.711 297 R HA 0.686 5.026 4.340 0.000 0.000 0.284 297 R C -0.511 175.684 176.300 -0.175 0.000 0.968 297 R CA -0.985 55.210 56.100 0.159 0.000 0.924 297 R CB 2.615 32.977 30.300 0.104 0.000 1.162 297 R HN 0.231 nan 8.270 nan 0.000 0.465 298 S N 0.837 116.327 115.700 -0.349 0.000 2.605 298 S HA 0.475 4.945 4.470 0.000 0.000 0.308 298 S C -1.108 173.396 174.600 -0.160 0.000 1.113 298 S CA -0.332 57.536 58.200 -0.553 0.000 1.049 298 S CB 1.355 63.947 63.200 -1.012 0.000 1.001 298 S HN 0.508 nan 8.310 nan 0.000 0.480 299 T N 4.713 119.216 114.554 -0.085 0.000 2.928 299 T HA 0.490 4.840 4.350 0.000 0.000 0.296 299 T C -0.125 174.577 174.700 0.003 0.000 1.000 299 T CA -0.709 61.383 62.100 -0.013 0.000 0.989 299 T CB 1.180 70.044 68.868 -0.007 0.000 1.005 299 T HN 0.793 nan 8.240 nan 0.000 0.442 300 R N 0.982 121.499 120.500 0.029 0.000 3.741 300 R HA -0.140 4.200 4.340 0.000 0.000 0.292 300 R C -0.669 175.623 176.300 -0.012 0.000 1.176 300 R CA 0.506 56.620 56.100 0.023 0.000 0.794 300 R CB -1.225 29.083 30.300 0.014 0.000 1.213 300 R HN 0.611 nan 8.270 nan 0.000 0.494 301 D N 0.011 120.396 120.400 -0.025 0.000 2.357 301 D HA 0.406 5.046 4.640 0.000 0.000 0.242 301 D C 0.318 176.435 176.300 -0.304 0.000 1.153 301 D CA 0.415 54.294 54.000 -0.201 0.000 0.918 301 D CB 0.896 41.569 40.800 -0.211 0.000 1.181 301 D HN 0.317 nan 8.370 nan 0.000 0.435 302 A N 1.419 123.986 122.820 -0.422 0.000 2.330 302 A HA 0.639 4.960 4.320 0.000 0.000 0.327 302 A C -1.213 176.149 177.584 -0.370 0.000 1.155 302 A CA -0.599 51.287 52.037 -0.251 0.000 0.803 302 A CB 0.483 19.431 19.000 -0.086 0.000 1.208 302 A HN 0.375 nan 8.150 nan 0.000 0.477 303 F N 1.664 121.750 119.950 0.227 0.000 2.518 303 F HA 0.651 5.178 4.527 0.000 0.000 0.323 303 F C -0.087 175.834 175.800 0.202 0.000 1.129 303 F CA -0.371 57.793 58.000 0.273 0.000 0.920 303 F CB 1.857 41.010 39.000 0.255 0.000 1.160 303 F HN 0.352 nan 8.300 nan 0.000 0.440 304 I N 2.090 122.877 120.570 0.361 0.000 2.785 304 I HA 0.351 4.521 4.170 0.000 0.000 0.302 304 I C 0.118 176.351 176.117 0.194 0.000 1.069 304 I CA -1.057 60.379 61.300 0.226 0.000 1.045 304 I CB 1.851 39.949 38.000 0.162 0.000 1.236 304 I HN 0.663 nan 8.210 nan 0.000 0.429 305 N N 3.339 122.117 118.700 0.130 0.000 2.725 305 N HA -0.198 4.542 4.740 0.000 0.000 0.249 305 N C 0.576 176.149 175.510 0.105 0.000 1.103 305 N CA 1.411 54.511 53.050 0.084 0.000 0.707 305 N CB -0.771 37.736 38.487 0.033 0.000 1.043 305 N HN 1.162 nan 8.380 nan 0.000 0.553 306 G N -2.950 105.942 108.800 0.155 0.000 2.175 306 G HA2 -0.046 3.914 3.960 0.000 0.000 0.244 306 G HA3 -0.046 3.914 3.960 0.000 0.000 0.244 306 G C 0.388 175.450 174.900 0.271 0.000 0.982 306 G CA 0.658 45.859 45.100 0.169 0.000 0.641 306 G HN 1.354 nan 8.290 nan 0.000 0.527 307 A N -0.119 122.895 122.820 0.323 0.000 2.483 307 A HA 0.660 4.980 4.320 0.000 0.000 0.238 307 A C 0.007 177.788 177.584 0.329 0.000 1.070 307 A CA 1.091 53.376 52.037 0.413 0.000 0.770 307 A CB 0.066 19.448 19.000 0.638 0.000 1.008 307 A HN 1.937 nan 8.150 nan 0.000 0.497 308 Y N -1.522 118.784 120.300 0.009 0.000 2.609 308 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 308 Y C -1.402 174.384 175.900 -0.189 0.000 1.129 308 Y CA -2.088 55.799 58.100 -0.355 0.000 1.040 308 Y CB 0.909 39.216 38.460 -0.255 0.000 1.310 308 Y HN 0.626 nan 8.280 nan 0.000 0.460 309 F N 2.146 121.912 119.950 -0.308 0.000 2.507 309 F HA 0.745 5.272 4.527 0.000 0.000 0.325 309 F C -1.481 174.314 175.800 -0.008 0.000 1.116 309 F CA -1.530 56.373 58.000 -0.162 0.000 0.930 309 F CB 1.762 40.759 39.000 -0.005 0.000 1.146 309 F HN 0.470 nan 8.300 nan 0.000 0.447 310 V N 5.802 125.720 119.914 0.005 0.000 2.334 310 V HA 0.317 4.437 4.120 0.000 0.000 0.267 310 V C 0.048 176.263 176.094 0.202 0.000 1.040 310 V CA -0.364 62.005 62.300 0.115 0.000 0.866 310 V CB 0.685 32.516 31.823 0.014 0.000 1.019 310 V HN 0.865 nan 8.190 nan 0.000 0.468 311 S N 3.588 119.513 115.700 0.375 0.000 2.617 311 S HA 0.699 5.169 4.470 0.000 0.000 0.269 311 S C 0.273 174.993 174.600 0.199 0.000 1.292 311 S CA -0.559 57.899 58.200 0.431 0.000 1.010 311 S CB 1.377 64.775 63.200 0.330 0.000 0.944 311 S HN 0.972 nan 8.310 nan 0.000 0.536 312 S N -0.378 115.447 115.700 0.208 0.000 2.607 312 S HA 0.940 5.410 4.470 0.000 0.000 0.273 312 S C -0.210 174.463 174.600 0.122 0.000 1.148 312 S CA -0.370 57.870 58.200 0.067 0.000 0.833 312 S CB 1.303 64.441 63.200 -0.104 0.000 1.130 312 S HN 1.732 nan 8.310 nan 0.000 0.470 313 G N 0.819 109.659 108.800 0.068 0.000 2.663 313 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 313 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 313 G C -0.686 174.259 174.900 0.074 0.000 1.288 313 G CA -0.521 44.632 45.100 0.090 0.000 0.836 313 G HN 1.185 nan 8.290 nan 0.000 0.584 314 K N 0.831 121.271 120.400 0.067 0.000 2.511 314 K HA 0.255 4.575 4.320 0.000 0.000 0.280 314 K C 0.378 177.012 176.600 0.057 0.000 1.008 314 K CA 0.742 57.060 56.287 0.051 0.000 1.050 314 K CB 0.037 32.564 32.500 0.045 0.000 0.889 314 K HN 0.566 nan 8.250 nan 0.000 0.484 315 T N 3.809 118.391 114.554 0.047 0.000 2.926 315 T HA 0.132 4.482 4.350 0.000 0.000 0.307 315 T C -0.325 174.397 174.700 0.036 0.000 1.059 315 T CA 0.006 62.133 62.100 0.045 0.000 1.122 315 T CB 0.475 69.365 68.868 0.036 0.000 0.972 315 T HN 0.606 nan 8.240 nan 0.000 0.545 316 E N 0.845 121.065 120.200 0.033 0.000 2.403 316 E HA 0.093 4.443 4.350 0.000 0.000 0.280 316 E C -1.415 175.192 176.600 0.012 0.000 1.101 316 E CA -0.636 55.777 56.400 0.022 0.000 0.856 316 E CB 1.601 31.315 29.700 0.023 0.000 1.303 316 E HN 0.766 nan 8.360 nan 0.000 0.441 317 E N 0.891 121.092 120.200 0.001 0.000 2.081 317 E HA 0.269 4.619 4.350 0.000 0.000 0.281 317 E C -0.057 176.525 176.600 -0.030 0.000 0.986 317 E CA -0.598 55.794 56.400 -0.013 0.000 0.796 317 E CB 0.763 30.456 29.700 -0.013 0.000 1.085 317 E HN 0.454 nan 8.360 nan 0.000 0.398 318 T N 1.698 116.222 114.554 -0.051 0.000 2.930 318 T HA 0.158 4.508 4.350 0.000 0.000 0.306 318 T C -0.196 174.443 174.700 -0.101 0.000 1.045 318 T CA -0.578 61.473 62.100 -0.082 0.000 1.134 318 T CB 0.049 68.838 68.868 -0.131 0.000 0.961 318 T HN 0.459 nan 8.240 nan 0.000 0.545 319 N N 2.233 120.880 118.700 -0.087 0.000 2.573 319 N HA 0.447 5.188 4.740 0.000 0.000 0.262 319 N C 0.529 175.980 175.510 -0.099 0.000 1.029 319 N CA -0.620 52.378 53.050 -0.086 0.000 0.882 319 N CB 1.198 39.661 38.487 -0.040 0.000 1.204 319 N HN 0.819 nan 8.380 nan 0.000 0.519 320 I N -3.121 117.329 120.570 -0.199 0.000 4.456 320 I HA 0.419 4.590 4.170 0.000 0.000 0.329 320 I C -0.784 175.268 176.117 -0.108 0.000 1.313 320 I CA 0.095 61.283 61.300 -0.187 0.000 1.205 320 I CB 0.338 38.134 38.000 -0.340 0.000 1.179 320 I HN 0.101 nan 8.210 nan 0.000 0.419 321 Y N 3.538 123.807 120.300 -0.052 0.000 2.387 321 Y HA 0.457 5.007 4.550 0.000 0.000 0.336 321 Y C 0.473 176.365 175.900 -0.012 0.000 1.067 321 Y CA -2.054 56.007 58.100 -0.065 0.000 1.114 321 Y CB 0.837 39.199 38.460 -0.163 0.000 1.208 321 Y HN 0.198 nan 8.280 nan 0.000 0.458 322 N N -0.828 117.991 118.700 0.199 0.000 2.327 322 N HA 0.034 4.774 4.740 0.000 0.000 0.257 322 N C 0.804 176.359 175.510 0.075 0.000 1.281 322 N CA 0.164 53.281 53.050 0.111 0.000 0.942 322 N CB 0.236 38.783 38.487 0.100 0.000 1.199 322 N HN 0.463 nan 8.380 nan 0.000 0.532 323 S N -1.353 114.376 115.700 0.048 0.000 2.515 323 S HA -0.058 4.413 4.470 0.000 0.000 0.231 323 S C 0.964 175.571 174.600 0.012 0.000 0.987 323 S CA 0.629 58.846 58.200 0.030 0.000 0.936 323 S CB -0.832 62.383 63.200 0.025 0.000 0.766 323 S HN 0.671 nan 8.310 nan 0.000 0.528 324 N N 1.205 119.910 118.700 0.008 0.000 2.395 324 N HA 0.064 4.804 4.740 0.000 0.000 0.175 324 N C 1.658 177.130 175.510 -0.063 0.000 1.029 324 N CA 0.788 53.829 53.050 -0.016 0.000 0.897 324 N CB 0.046 38.530 38.487 -0.005 0.000 0.991 324 N HN 0.541 nan 8.380 nan 0.000 0.441 325 E N 0.964 121.112 120.200 -0.087 0.000 2.158 325 E HA 0.077 4.427 4.350 0.000 0.000 0.191 325 E C 0.487 176.846 176.600 -0.403 0.000 0.982 325 E CA -0.011 56.230 56.400 -0.265 0.000 0.823 325 E CB 0.167 29.721 29.700 -0.243 0.000 0.766 325 E HN 0.266 nan 8.360 nan 0.000 0.468 326 A N 1.430 124.140 122.820 -0.184 0.000 2.466 326 A HA 0.341 4.661 4.320 0.000 0.000 0.238 326 A C -0.175 177.439 177.584 0.051 0.000 1.074 326 A CA 0.148 52.120 52.037 -0.108 0.000 0.774 326 A CB -0.193 18.818 19.000 0.018 0.000 1.015 326 A HN 0.256 nan 8.150 nan 0.000 0.498 327 F N -1.176 118.726 119.950 -0.080 0.000 2.678 327 F HA 0.653 5.180 4.527 0.000 0.000 0.308 327 F C -0.675 175.175 175.800 0.082 0.000 1.118 327 F CA -1.706 56.293 58.000 -0.001 0.000 0.959 327 F CB 1.082 40.090 39.000 0.013 0.000 1.305 327 F HN 0.477 nan 8.300 nan 0.000 0.443 328 K N 1.696 122.210 120.400 0.189 0.000 2.451 328 K HA 0.520 4.840 4.320 0.000 0.000 0.280 328 K C -1.416 175.284 176.600 0.167 0.000 1.020 328 K CA -0.016 56.337 56.287 0.110 0.000 1.008 328 K CB 0.576 33.151 32.500 0.124 0.000 0.917 328 K HN 0.655 nan 8.250 nan 0.000 0.478 329 V N 5.358 125.299 119.914 0.045 0.000 2.409 329 V HA 0.282 4.402 4.120 0.000 0.000 0.291 329 V C -0.095 176.047 176.094 0.081 0.000 1.020 329 V CA -0.896 61.453 62.300 0.083 0.000 0.848 329 V CB 1.375 33.184 31.823 -0.023 0.000 0.990 329 V HN 0.797 nan 8.190 nan 0.000 0.430 330 E N 2.724 122.994 120.200 0.116 0.000 2.312 330 E HA 0.235 4.586 4.350 0.000 0.000 0.259 330 E C 0.046 176.674 176.600 0.047 0.000 1.122 330 E CA -0.577 55.870 56.400 0.078 0.000 0.922 330 E CB 0.866 30.620 29.700 0.090 0.000 1.109 330 E HN 0.682 nan 8.360 nan 0.000 0.442 331 N N 0.007 118.727 118.700 0.033 0.000 2.416 331 N HA -0.047 4.693 4.740 0.000 0.000 0.246 331 N C 1.032 176.544 175.510 0.004 0.000 1.260 331 N CA 0.456 53.516 53.050 0.017 0.000 0.897 331 N CB 0.820 39.319 38.487 0.020 0.000 1.110 331 N HN 0.509 nan 8.380 nan 0.000 0.439 332 G N 2.130 110.915 108.800 -0.026 0.000 2.470 332 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 332 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 332 G C 1.304 176.181 174.900 -0.038 0.000 1.121 332 G CA 0.917 45.980 45.100 -0.063 0.000 0.766 332 G HN 0.930 nan 8.290 nan 0.000 0.553 333 N N 0.358 119.052 118.700 -0.010 0.000 2.453 333 N HA 0.124 4.864 4.740 0.000 0.000 0.183 333 N C 2.042 177.558 175.510 0.010 0.000 1.041 333 N CA 0.712 53.765 53.050 0.005 0.000 0.900 333 N CB -0.115 38.383 38.487 0.017 0.000 0.961 333 N HN 0.248 nan 8.380 nan 0.000 0.443 334 A N 0.546 123.375 122.820 0.016 0.000 2.178 334 A HA 0.438 4.759 4.320 0.000 0.000 0.211 334 A C 2.369 179.974 177.584 0.034 0.000 1.157 334 A CA 0.502 52.555 52.037 0.027 0.000 0.780 334 A CB -0.316 18.708 19.000 0.040 0.000 0.828 334 A HN 0.419 nan 8.150 nan 0.000 0.476 335 A N 1.241 124.076 122.820 0.025 0.000 1.908 335 A HA -0.036 4.284 4.320 0.000 0.000 0.218 335 A C 0.144 177.742 177.584 0.025 0.000 1.181 335 A CA 1.837 53.894 52.037 0.033 0.000 0.627 335 A CB -1.517 17.475 19.000 -0.013 0.000 0.818 335 A HN 0.432 nan 8.150 nan 0.000 0.445 336 P HA -0.218 nan 4.420 nan 0.000 0.215 336 P C 1.762 179.060 177.300 -0.004 0.000 1.153 336 P CA 1.569 64.670 63.100 0.002 0.000 0.853 336 P CB -0.137 31.566 31.700 0.005 0.000 0.788 337 Q N 0.060 119.861 119.800 0.002 0.000 2.119 337 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 337 Q C 2.003 177.997 176.000 -0.010 0.000 0.972 337 Q CA 1.336 57.134 55.803 -0.008 0.000 0.847 337 Q CB -0.797 27.938 28.738 -0.005 0.000 0.903 337 Q HN 0.253 nan 8.270 nan 0.000 0.433 338 L N 1.044 122.278 121.223 0.018 0.000 2.353 338 L HA -0.100 4.240 4.340 0.000 0.000 0.220 338 L C 1.830 178.714 176.870 0.023 0.000 1.133 338 L CA 1.589 56.445 54.840 0.026 0.000 0.798 338 L CB -0.230 41.921 42.059 0.154 0.000 0.922 338 L HN 0.331 nan 8.230 nan 0.000 0.445 339 T N -4.705 109.858 114.554 0.016 0.000 3.129 339 T HA 0.075 4.425 4.350 0.000 0.000 0.267 339 T C 1.393 176.054 174.700 -0.066 0.000 1.018 339 T CA -0.437 61.653 62.100 -0.018 0.000 0.903 339 T CB 0.062 68.913 68.868 -0.029 0.000 1.067 339 T HN 0.342 nan 8.240 nan 0.000 0.549 340 K N 1.386 121.752 120.400 -0.057 0.000 2.283 340 K HA 0.016 4.336 4.320 0.000 0.000 0.202 340 K C 0.913 177.466 176.600 -0.078 0.000 1.048 340 K CA 0.885 57.129 56.287 -0.072 0.000 0.948 340 K CB -0.219 32.248 32.500 -0.055 0.000 0.742 340 K HN 0.133 nan 8.250 nan 0.000 0.458 341 N N 1.168 119.839 118.700 -0.048 0.000 2.279 341 N HA 0.166 4.906 4.740 0.000 0.000 0.226 341 N C -0.538 174.997 175.510 0.042 0.000 1.126 341 N CA 0.103 53.149 53.050 -0.008 0.000 0.846 341 N CB 0.879 39.377 38.487 0.019 0.000 1.050 341 N HN 0.312 nan 8.380 nan 0.000 0.502 342 A N 0.380 123.155 122.820 -0.076 0.000 2.520 342 A HA 0.504 4.824 4.320 0.000 0.000 0.235 342 A C 1.186 178.719 177.584 -0.086 0.000 1.065 342 A CA 0.811 52.764 52.037 -0.140 0.000 0.764 342 A CB -0.301 18.572 19.000 -0.211 0.000 1.002 342 A HN 0.439 nan 8.150 nan 0.000 0.502 343 G N -0.801 107.963 108.800 -0.059 0.000 2.566 343 G HA2 0.298 4.258 3.960 0.000 0.000 0.599 343 G HA3 0.298 4.258 3.960 0.000 0.000 0.599 343 G C -0.008 174.874 174.900 -0.030 0.000 1.292 343 G CA 0.001 45.082 45.100 -0.032 0.000 0.922 343 G HN 2.377 nan 8.290 nan 0.000 0.514 344 V N -1.576 118.216 119.914 -0.202 0.000 2.999 344 V HA 0.530 4.650 4.120 0.000 0.000 0.307 344 V C 1.208 177.165 176.094 -0.228 0.000 1.084 344 V CA -0.195 61.909 62.300 -0.326 0.000 1.155 344 V CB 1.204 32.695 31.823 -0.553 0.000 0.975 344 V HN 1.433 nan 8.190 nan 0.000 0.490 345 V N 5.546 125.273 119.914 -0.311 0.000 2.470 345 V HA 0.428 4.548 4.120 0.000 0.000 0.276 345 V C 0.832 176.856 176.094 -0.116 0.000 1.040 345 V CA 0.679 62.830 62.300 -0.248 0.000 1.008 345 V CB 0.340 31.995 31.823 -0.280 0.000 0.990 345 V HN 1.303 nan 8.190 nan 0.000 0.477 346 T N 0.000 114.529 114.554 -0.041 0.000 3.816 346 T HA 0.000 4.350 4.350 0.000 0.000 0.228 346 T CA 0.000 62.120 62.100 0.033 0.000 1.349 346 T CB 0.000 68.890 68.868 0.037 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658