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 1kpo_1_W DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 A N 1.307 124.126 122.820 -0.002 0.000 2.547 3 A HA 0.390 4.710 4.320 0.000 0.000 0.269 3 A C 0.450 178.030 177.584 -0.005 0.000 1.041 3 A CA 0.677 52.712 52.037 -0.003 0.000 0.855 3 A CB -0.736 18.259 19.000 -0.007 0.000 0.934 3 A HN 0.549 nan 8.150 nan 0.000 0.521 4 K N 1.830 122.232 120.400 0.003 0.000 2.109 4 K HA 0.409 4.729 4.320 0.000 0.000 0.243 4 K C -0.542 176.061 176.600 0.004 0.000 1.006 4 K CA -0.619 55.672 56.287 0.007 0.000 0.917 4 K CB 0.849 33.364 32.500 0.025 0.000 1.081 4 K HN 0.726 nan 8.250 nan 0.000 0.468 5 D N 0.202 120.610 120.400 0.013 0.000 2.362 5 D HA 0.424 5.064 4.640 0.000 0.000 0.247 5 D C -1.492 174.866 176.300 0.097 0.000 1.050 5 D CA -0.697 53.316 54.000 0.021 0.000 0.839 5 D CB 1.492 42.269 40.800 -0.039 0.000 1.283 5 D HN 0.054 nan 8.370 nan 0.000 0.477 6 V N 3.714 123.639 119.914 0.019 0.000 2.686 6 V HA 0.468 4.588 4.120 0.000 0.000 0.306 6 V C -0.267 175.594 176.094 -0.388 0.000 1.065 6 V CA -0.750 61.471 62.300 -0.131 0.000 0.894 6 V CB 2.073 33.777 31.823 -0.199 0.000 1.004 6 V HN 0.465 nan 8.190 nan 0.000 0.424 7 K N 3.299 123.390 120.400 -0.514 0.000 2.385 7 K HA 0.824 5.144 4.320 0.000 0.000 0.248 7 K C -1.755 174.464 176.600 -0.634 0.000 0.955 7 K CA -0.507 55.426 56.287 -0.589 0.000 0.816 7 K CB 2.416 34.701 32.500 -0.357 0.000 1.250 7 K HN 0.448 nan 8.250 nan 0.000 0.434 8 F N -0.275 119.626 119.950 -0.081 0.000 2.640 8 F HA 0.598 5.125 4.527 0.000 0.000 0.324 8 F C 0.867 176.630 175.800 -0.061 0.000 1.077 8 F CA -0.429 57.527 58.000 -0.073 0.000 0.965 8 F CB 1.234 40.209 39.000 -0.042 0.000 1.351 8 F HN 0.764 nan 8.300 nan 0.000 0.487 9 G N 1.289 110.188 108.800 0.166 0.000 2.601 9 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 9 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 9 G C 0.791 175.708 174.900 0.029 0.000 1.289 9 G CA 0.389 45.533 45.100 0.074 0.000 0.920 9 G HN 0.837 nan 8.290 nan 0.000 0.571 10 N N 0.272 118.984 118.700 0.021 0.000 2.100 10 N HA -0.282 4.458 4.740 0.000 0.000 0.199 10 N C 1.729 177.235 175.510 -0.007 0.000 1.017 10 N CA 2.308 55.362 53.050 0.007 0.000 0.890 10 N CB -0.397 38.097 38.487 0.011 0.000 1.080 10 N HN 0.698 nan 8.380 nan 0.000 0.525 11 D N 0.751 121.148 120.400 -0.004 0.000 2.355 11 D HA -0.266 4.374 4.640 0.000 0.000 0.192 11 D C 1.833 178.087 176.300 -0.077 0.000 1.014 11 D CA 1.891 55.880 54.000 -0.019 0.000 0.862 11 D CB -0.816 39.974 40.800 -0.016 0.000 0.986 11 D HN 0.437 nan 8.370 nan 0.000 0.456 12 A N -0.003 122.739 122.820 -0.130 0.000 2.042 12 A HA -0.274 4.046 4.320 0.000 0.000 0.222 12 A C 2.122 179.609 177.584 -0.162 0.000 1.167 12 A CA 2.010 53.903 52.037 -0.240 0.000 0.649 12 A CB -0.397 18.500 19.000 -0.171 0.000 0.809 12 A HN 0.195 nan 8.150 nan 0.000 0.457 13 R N -1.131 119.322 120.500 -0.077 0.000 2.062 13 R HA 0.017 4.357 4.340 0.000 0.000 0.218 13 R C 2.232 178.517 176.300 -0.025 0.000 1.161 13 R CA 1.095 57.168 56.100 -0.045 0.000 0.994 13 R CB -0.748 29.538 30.300 -0.023 0.000 0.888 13 R HN 0.509 nan 8.270 nan 0.000 0.442 14 V N 0.883 120.789 119.914 -0.013 0.000 2.439 14 V HA -0.290 3.830 4.120 0.000 0.000 0.253 14 V C 1.871 177.973 176.094 0.012 0.000 1.074 14 V CA 1.692 63.993 62.300 0.002 0.000 1.076 14 V CB -0.527 31.301 31.823 0.008 0.000 0.664 14 V HN 0.146 nan 8.190 nan 0.000 0.461 15 K N -0.085 120.323 120.400 0.014 0.000 2.026 15 K HA -0.014 4.306 4.320 0.000 0.000 0.208 15 K C 2.267 178.891 176.600 0.040 0.000 1.048 15 K CA 2.117 58.437 56.287 0.055 0.000 0.929 15 K CB -0.557 32.009 32.500 0.110 0.000 0.713 15 K HN 0.545 nan 8.250 nan 0.000 0.439 16 M N 0.489 120.092 119.600 0.005 0.000 2.080 16 M HA -0.210 4.270 4.480 0.000 0.000 0.260 16 M C 2.219 178.525 176.300 0.010 0.000 1.068 16 M CA 1.234 56.537 55.300 0.005 0.000 1.109 16 M CB -0.417 32.173 32.600 -0.017 0.000 1.342 16 M HN 0.068 nan 8.290 nan 0.000 0.405 17 L N 0.739 121.965 121.223 0.006 0.000 1.943 17 L HA -0.216 4.124 4.340 0.000 0.000 0.215 17 L C 2.434 179.311 176.870 0.011 0.000 1.074 17 L CA 2.090 56.934 54.840 0.007 0.000 0.759 17 L CB -1.023 41.039 42.059 0.005 0.000 0.888 17 L HN 0.152 nan 8.230 nan 0.000 0.433 18 R N 0.341 120.850 120.500 0.015 0.000 2.133 18 R HA -0.140 4.200 4.340 0.000 0.000 0.247 18 R C 2.120 178.431 176.300 0.018 0.000 1.151 18 R CA 1.851 57.961 56.100 0.016 0.000 0.971 18 R CB -1.567 28.745 30.300 0.021 0.000 0.866 18 R HN 0.622 nan 8.270 nan 0.000 0.447 19 G N -0.541 108.274 108.800 0.025 0.000 2.402 19 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 19 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 19 G C 1.430 176.340 174.900 0.017 0.000 1.162 19 G CA 1.102 46.217 45.100 0.026 0.000 0.777 19 G HN 0.380 nan 8.290 nan 0.000 0.539 20 V N -1.084 118.838 119.914 0.013 0.000 2.591 20 V HA -0.003 4.117 4.120 0.000 0.000 0.249 20 V C 2.195 178.292 176.094 0.006 0.000 1.053 20 V CA 1.673 63.978 62.300 0.008 0.000 1.068 20 V CB -0.636 31.191 31.823 0.007 0.000 0.689 20 V HN 0.139 nan 8.190 nan 0.000 0.462 21 N N 1.028 119.732 118.700 0.006 0.000 2.247 21 N HA -0.137 4.603 4.740 0.000 0.000 0.189 21 N C 1.640 177.151 175.510 0.003 0.000 1.009 21 N CA 1.705 54.758 53.050 0.004 0.000 0.872 21 N CB -0.438 38.052 38.487 0.005 0.000 0.980 21 N HN 0.530 nan 8.380 nan 0.000 0.436 22 V N 0.698 120.615 119.914 0.004 0.000 2.256 22 V HA -0.133 3.987 4.120 0.000 0.000 0.240 22 V C 2.321 178.415 176.094 -0.000 0.000 1.036 22 V CA 0.845 63.146 62.300 0.001 0.000 1.008 22 V CB -0.624 31.201 31.823 0.002 0.000 0.648 22 V HN 0.180 nan 8.190 nan 0.000 0.453 23 L N 0.766 121.989 121.223 0.000 0.000 2.089 23 L HA -0.210 4.130 4.340 0.000 0.000 0.213 23 L C 2.216 179.084 176.870 -0.002 0.000 1.079 23 L CA 2.518 57.356 54.840 -0.002 0.000 0.758 23 L CB -0.969 41.089 42.059 -0.001 0.000 0.891 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 A N -0.853 121.966 122.820 -0.001 0.000 1.824 24 A HA -0.161 4.159 4.320 0.000 0.000 0.215 24 A C 1.961 179.544 177.584 -0.002 0.000 1.244 24 A CA 1.346 53.383 52.037 -0.001 0.000 0.604 24 A CB -1.139 17.862 19.000 0.001 0.000 0.900 24 A HN 0.471 nan 8.150 nan 0.000 0.455 25 D N 0.274 120.673 120.400 -0.002 0.000 2.276 25 D HA -0.170 4.470 4.640 0.000 0.000 0.200 25 D C 1.603 177.901 176.300 -0.004 0.000 1.004 25 D CA 1.648 55.647 54.000 -0.003 0.000 0.898 25 D CB -0.292 40.506 40.800 -0.002 0.000 0.906 25 D HN 0.436 nan 8.370 nan 0.000 0.457 26 A N -0.446 122.372 122.820 -0.004 0.000 2.337 26 A HA 0.273 4.593 4.320 0.000 0.000 0.227 26 A C 1.649 179.230 177.584 -0.005 0.000 1.259 26 A CA 0.005 52.039 52.037 -0.005 0.000 0.870 26 A CB 0.500 19.497 19.000 -0.005 0.000 0.927 26 A HN 0.134 nan 8.150 nan 0.000 0.497 27 V N -0.876 119.035 119.914 -0.005 0.000 3.180 27 V HA -0.028 4.092 4.120 0.000 0.000 0.246 27 V C 1.610 177.702 176.094 -0.005 0.000 1.545 27 V CA 0.840 63.137 62.300 -0.005 0.000 1.138 27 V CB 0.013 31.833 31.823 -0.005 0.000 0.978 27 V HN 0.663 nan 8.190 nan 0.000 0.437 28 K N 2.284 122.682 120.400 -0.005 0.000 2.665 28 K HA 0.011 4.331 4.320 0.000 0.000 0.196 28 K C 1.197 177.793 176.600 -0.007 0.000 1.021 28 K CA 1.408 57.691 56.287 -0.005 0.000 1.066 28 K CB -0.147 32.349 32.500 -0.006 0.000 0.849 28 K HN 0.525 nan 8.250 nan 0.000 0.500 29 V N -2.770 117.141 119.914 -0.006 0.000 2.908 29 V HA -0.036 4.084 4.120 0.000 0.000 0.240 29 V C 2.094 178.184 176.094 -0.005 0.000 1.117 29 V CA 0.761 63.057 62.300 -0.006 0.000 1.133 29 V CB -0.271 31.548 31.823 -0.006 0.000 0.857 29 V HN 0.428 nan 8.190 nan 0.000 0.478 30 T N -0.476 114.075 114.554 -0.005 0.000 3.427 30 T HA 0.123 4.473 4.350 0.000 0.000 0.256 30 T C 0.407 175.105 174.700 -0.004 0.000 1.172 30 T CA 0.136 62.234 62.100 -0.004 0.000 1.018 30 T CB -1.002 67.864 68.868 -0.005 0.000 0.981 30 T HN 0.280 nan 8.240 nan 0.000 0.555 31 L N 2.166 123.387 121.223 -0.004 0.000 2.313 31 L HA 0.592 4.932 4.340 0.000 0.000 0.282 31 L C 0.981 177.850 176.870 -0.002 0.000 1.092 31 L CA 1.473 56.310 54.840 -0.004 0.000 0.831 31 L CB -0.260 41.796 42.059 -0.006 0.000 1.159 31 L HN 0.641 nan 8.230 nan 0.000 0.442 32 G N 5.040 113.840 108.800 0.000 0.000 2.527 32 G HA2 -0.218 3.742 3.960 0.000 0.000 0.227 32 G HA3 -0.218 3.742 3.960 0.000 0.000 0.227 32 G C -1.999 172.903 174.900 0.004 0.000 1.291 32 G CA -0.057 45.046 45.100 0.004 0.000 0.904 32 G HN 0.596 nan 8.290 nan 0.000 0.577 33 P HA 0.224 nan 4.420 nan 0.000 0.221 33 P C 0.927 178.230 177.300 0.004 0.000 1.152 33 P CA 0.817 63.920 63.100 0.005 0.000 0.851 33 P CB 0.220 31.923 31.700 0.005 0.000 0.833 34 K N 1.132 121.536 120.400 0.008 0.000 2.627 34 K HA 0.266 4.586 4.320 0.000 0.000 0.212 34 K C 1.008 177.609 176.600 0.002 0.000 1.041 34 K CA -0.121 56.170 56.287 0.006 0.000 1.205 34 K CB -0.516 31.991 32.500 0.012 0.000 0.936 34 K HN 0.120 nan 8.250 nan 0.000 0.489 35 G N 1.426 110.227 108.800 0.001 0.000 2.483 35 G HA2 0.144 4.104 3.960 0.000 0.000 0.248 35 G HA3 0.144 4.104 3.960 0.000 0.000 0.248 35 G C 0.216 175.115 174.900 -0.002 0.000 1.248 35 G CA -0.455 44.644 45.100 -0.001 0.000 0.838 35 G HN 0.069 nan 8.290 nan 0.000 0.566 36 R N 0.921 121.420 120.500 -0.003 0.000 2.541 36 R HA 0.284 4.624 4.340 0.000 0.000 0.254 36 R C -0.244 176.055 176.300 -0.003 0.000 1.130 36 R CA -0.891 55.208 56.100 -0.003 0.000 1.152 36 R CB 0.055 30.353 30.300 -0.003 0.000 1.222 36 R HN 0.581 nan 8.270 nan 0.000 0.579 37 N N -1.099 117.600 118.700 -0.003 0.000 2.443 37 N HA 0.391 5.131 4.740 0.000 0.000 0.295 37 N C -1.159 174.349 175.510 -0.003 0.000 1.076 37 N CA -0.521 52.528 53.050 -0.003 0.000 0.919 37 N CB 1.807 40.293 38.487 -0.002 0.000 1.176 37 N HN 0.084 nan 8.380 nan 0.000 0.487 38 V N 1.932 121.844 119.914 -0.004 0.000 2.487 38 V HA 0.377 4.497 4.120 0.000 0.000 0.298 38 V C -0.532 175.559 176.094 -0.005 0.000 1.028 38 V CA -0.826 61.471 62.300 -0.005 0.000 0.860 38 V CB 1.759 33.579 31.823 -0.006 0.000 0.991 38 V HN 0.375 nan 8.190 nan 0.000 0.427 39 V N 6.294 126.205 119.914 -0.005 0.000 2.383 39 V HA 0.430 4.550 4.120 0.000 0.000 0.275 39 V C -0.067 176.022 176.094 -0.007 0.000 1.036 39 V CA -0.455 61.842 62.300 -0.005 0.000 0.889 39 V CB 1.191 33.011 31.823 -0.004 0.000 0.985 39 V HN 0.628 nan 8.190 nan 0.000 0.459 40 L N 3.606 124.824 121.223 -0.008 0.000 2.321 40 L HA 0.400 4.740 4.340 0.000 0.000 0.272 40 L C 0.178 177.040 176.870 -0.013 0.000 1.050 40 L CA -0.490 54.343 54.840 -0.011 0.000 0.893 40 L CB 0.800 42.852 42.059 -0.011 0.000 1.272 40 L HN 0.624 nan 8.230 nan 0.000 0.435 41 D N 3.128 123.518 120.400 -0.016 0.000 2.571 41 D HA -0.042 4.598 4.640 0.000 0.000 0.231 41 D C -0.009 176.273 176.300 -0.029 0.000 1.133 41 D CA 1.133 55.121 54.000 -0.020 0.000 0.862 41 D CB 0.885 41.671 40.800 -0.024 0.000 1.179 41 D HN 0.339 nan 8.370 nan 0.000 0.474 42 K N 0.981 121.364 120.400 -0.028 0.000 2.258 42 K HA 0.365 4.685 4.320 0.000 0.000 0.236 42 K C 1.024 177.581 176.600 -0.072 0.000 1.008 42 K CA -0.591 55.672 56.287 -0.040 0.000 0.869 42 K CB 1.243 33.736 32.500 -0.012 0.000 1.171 42 K HN 0.546 nan 8.250 nan 0.000 0.447 43 S N 0.769 116.384 115.700 -0.141 0.000 2.309 43 S HA 0.050 4.520 4.470 0.000 0.000 0.206 43 S C 0.467 174.950 174.600 -0.194 0.000 1.028 43 S CA 0.467 58.494 58.200 -0.288 0.000 0.972 43 S CB -0.341 62.519 63.200 -0.568 0.000 0.961 43 S HN 0.365 nan 8.310 nan 0.000 0.449 44 F N 3.145 123.094 119.950 -0.002 0.000 2.404 44 F HA 0.709 5.236 4.527 0.000 0.000 0.358 44 F C 1.236 177.035 175.800 -0.001 0.000 1.120 44 F CA 0.035 58.034 58.000 -0.002 0.000 1.144 44 F CB 0.574 39.573 39.000 -0.002 0.000 1.133 44 F HN 0.816 nan 8.300 nan 0.000 0.495 45 G N 1.322 110.234 108.800 0.187 0.000 2.352 45 G HA2 0.384 4.344 3.960 0.000 0.000 0.324 45 G HA3 0.384 4.344 3.960 0.000 0.000 0.324 45 G C -1.486 173.452 174.900 0.063 0.000 1.249 45 G CA -0.577 44.585 45.100 0.102 0.000 1.053 45 G HN 0.897 nan 8.290 nan 0.000 0.492 46 A N 0.437 123.283 122.820 0.043 0.000 2.303 46 A HA 0.878 5.198 4.320 0.000 0.000 0.317 46 A C -1.728 175.867 177.584 0.019 0.000 1.149 46 A CA -0.815 51.239 52.037 0.027 0.000 0.822 46 A CB 0.220 19.233 19.000 0.022 0.000 1.131 46 A HN 0.664 nan 8.150 nan 0.000 0.493 47 P HA 0.158 nan 4.420 nan 0.000 0.270 47 P C -0.298 177.005 177.300 0.005 0.000 1.221 47 P CA 0.384 63.486 63.100 0.004 0.000 0.788 47 P CB 0.355 32.056 31.700 0.002 0.000 0.904 48 T N 2.096 116.651 114.554 0.001 0.000 2.794 48 T HA 0.537 4.887 4.350 0.000 0.000 0.280 48 T C 0.104 174.804 174.700 -0.000 0.000 0.987 48 T CA -0.330 61.771 62.100 0.002 0.000 0.993 48 T CB 0.202 69.070 68.868 0.000 0.000 0.939 48 T HN 0.158 nan 8.240 nan 0.000 0.449 49 I N 2.700 123.271 120.570 0.001 0.000 2.362 49 I HA 0.576 4.746 4.170 0.000 0.000 0.289 49 I C 0.418 176.535 176.117 -0.001 0.000 0.994 49 I CA -0.490 60.810 61.300 -0.000 0.000 1.158 49 I CB 1.749 39.749 38.000 0.001 0.000 1.315 49 I HN 0.516 nan 8.210 nan 0.000 0.451 50 T N 4.204 118.757 114.554 -0.002 0.000 2.762 50 T HA 0.420 4.770 4.350 0.000 0.000 0.301 50 T C -0.310 174.388 174.700 -0.003 0.000 1.299 50 T CA -0.559 61.540 62.100 -0.002 0.000 1.005 50 T CB 1.814 70.680 68.868 -0.003 0.000 1.377 50 T HN 0.681 nan 8.240 nan 0.000 0.504 51 K N 0.775 121.172 120.400 -0.003 0.000 2.564 51 K HA 0.208 4.528 4.320 0.000 0.000 0.201 51 K C -0.889 175.708 176.600 -0.005 0.000 1.086 51 K CA -0.253 56.032 56.287 -0.004 0.000 1.062 51 K CB 0.635 33.133 32.500 -0.003 0.000 0.849 51 K HN 0.366 nan 8.250 nan 0.000 0.529 52 D N 0.892 121.289 120.400 -0.006 0.000 2.483 52 D HA 0.090 4.730 4.640 0.000 0.000 0.220 52 D C 1.326 177.620 176.300 -0.009 0.000 1.173 52 D CA -0.077 53.918 54.000 -0.008 0.000 0.964 52 D CB 0.662 41.457 40.800 -0.008 0.000 1.046 52 D HN 0.279 nan 8.370 nan 0.000 0.517 53 G N 2.036 110.831 108.800 -0.008 0.000 2.581 53 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 53 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 53 G C 1.456 176.349 174.900 -0.011 0.000 1.094 53 G CA 0.948 46.043 45.100 -0.009 0.000 0.736 53 G HN 0.471 nan 8.290 nan 0.000 0.588 54 V N 0.519 120.425 119.914 -0.013 0.000 2.283 54 V HA -0.133 3.987 4.120 0.000 0.000 0.243 54 V C 2.995 179.081 176.094 -0.014 0.000 1.039 54 V CA 2.147 64.438 62.300 -0.016 0.000 1.016 54 V CB -0.601 31.210 31.823 -0.020 0.000 0.650 54 V HN 0.369 nan 8.190 nan 0.000 0.449 55 S N -0.110 115.583 115.700 -0.012 0.000 2.399 55 S HA -0.146 4.324 4.470 0.000 0.000 0.231 55 S C 1.971 176.565 174.600 -0.011 0.000 1.022 55 S CA 1.294 59.488 58.200 -0.011 0.000 0.983 55 S CB -0.150 63.045 63.200 -0.009 0.000 0.803 55 S HN 0.356 nan 8.310 nan 0.000 0.480 56 V N 1.603 121.511 119.914 -0.010 0.000 2.515 56 V HA -0.148 3.972 4.120 0.000 0.000 0.250 56 V C 2.437 178.524 176.094 -0.011 0.000 1.058 56 V CA 1.481 63.775 62.300 -0.010 0.000 1.064 56 V CB -1.035 30.783 31.823 -0.009 0.000 0.675 56 V HN 0.522 nan 8.190 nan 0.000 0.461 57 A N -0.217 122.596 122.820 -0.012 0.000 1.825 57 A HA -0.185 4.135 4.320 0.000 0.000 0.214 57 A C 2.332 179.907 177.584 -0.014 0.000 1.206 57 A CA 1.567 53.597 52.037 -0.013 0.000 0.609 57 A CB -0.653 18.338 19.000 -0.014 0.000 0.851 57 A HN 0.374 nan 8.150 nan 0.000 0.445 58 R N -0.258 120.233 120.500 -0.015 0.000 2.196 58 R HA -0.192 4.148 4.340 0.000 0.000 0.259 58 R C 1.025 177.316 176.300 -0.015 0.000 1.154 58 R CA 1.735 57.825 56.100 -0.016 0.000 0.976 58 R CB -0.334 29.957 30.300 -0.015 0.000 0.888 58 R HN 0.513 nan 8.270 nan 0.000 0.453 59 E N 0.063 120.254 120.200 -0.015 0.000 2.416 59 E HA 0.055 4.405 4.350 0.000 0.000 0.189 59 E C 0.181 176.772 176.600 -0.015 0.000 1.091 59 E CA 0.206 56.596 56.400 -0.016 0.000 0.889 59 E CB 0.148 29.839 29.700 -0.016 0.000 1.015 59 E HN 0.234 nan 8.360 nan 0.000 0.479 60 I N 1.020 121.582 120.570 -0.013 0.000 2.437 60 I HA 0.307 4.477 4.170 0.000 0.000 0.298 60 I C 0.157 176.267 176.117 -0.011 0.000 0.984 60 I CA -0.339 60.954 61.300 -0.012 0.000 1.214 60 I CB 1.484 39.478 38.000 -0.009 0.000 1.365 60 I HN -0.026 nan 8.210 nan 0.000 0.469 61 E N 6.400 126.594 120.200 -0.010 0.000 3.397 61 E HA 0.263 4.613 4.350 0.000 0.000 0.380 61 E C -1.926 174.667 176.600 -0.011 0.000 0.989 61 E CA -0.420 55.974 56.400 -0.010 0.000 0.783 61 E CB 1.082 30.774 29.700 -0.013 0.000 1.334 61 E HN 0.444 nan 8.360 nan 0.000 0.457 62 L N 2.768 123.987 121.223 -0.007 0.000 2.448 62 L HA 0.417 4.757 4.340 0.000 0.000 0.258 62 L C 1.655 178.515 176.870 -0.017 0.000 1.104 62 L CA -0.489 54.346 54.840 -0.009 0.000 0.800 62 L CB 0.669 42.727 42.059 -0.001 0.000 1.241 62 L HN 0.737 nan 8.230 nan 0.000 0.472 63 E N 0.315 120.503 120.200 -0.021 0.000 2.011 63 E HA -0.160 4.190 4.350 0.000 0.000 0.191 63 E C 0.443 177.015 176.600 -0.047 0.000 0.980 63 E CA 0.175 56.556 56.400 -0.033 0.000 0.814 63 E CB 0.122 29.803 29.700 -0.031 0.000 0.775 63 E HN 0.691 nan 8.360 nan 0.000 0.454 64 D N 1.322 121.696 120.400 -0.044 0.000 2.518 64 D HA -0.114 4.526 4.640 0.000 0.000 0.270 64 D C 0.658 176.911 176.300 -0.079 0.000 1.338 64 D CA 0.179 54.138 54.000 -0.069 0.000 0.983 64 D CB 0.532 41.314 40.800 -0.030 0.000 1.126 64 D HN 0.126 nan 8.370 nan 0.000 0.543 65 K N 3.385 123.691 120.400 -0.157 0.000 2.184 65 K HA -0.231 4.089 4.320 0.000 0.000 0.210 65 K C 1.700 178.290 176.600 -0.017 0.000 1.048 65 K CA 1.340 57.538 56.287 -0.149 0.000 0.931 65 K CB -0.351 31.982 32.500 -0.279 0.000 0.718 65 K HN 0.462 nan 8.250 nan 0.000 0.465 66 F N 1.401 121.337 119.950 -0.022 0.000 2.074 66 F HA -0.024 4.503 4.527 0.000 0.000 0.290 66 F C 2.485 178.276 175.800 -0.015 0.000 1.118 66 F CA 0.611 58.599 58.000 -0.021 0.000 1.199 66 F CB -1.165 37.820 39.000 -0.026 0.000 1.012 66 F HN 0.086 nan 8.300 nan 0.000 0.472 67 E N 0.275 120.590 120.200 0.190 0.000 2.108 67 E HA -0.363 3.987 4.350 0.000 0.000 0.203 67 E C 1.889 178.531 176.600 0.071 0.000 1.022 67 E CA 1.909 58.368 56.400 0.097 0.000 0.823 67 E CB -0.698 29.037 29.700 0.059 0.000 0.744 67 E HN 0.411 nan 8.360 nan 0.000 0.456 68 N N 0.548 119.283 118.700 0.059 0.000 2.061 68 N HA -0.194 4.546 4.740 0.000 0.000 0.193 68 N C 1.915 177.454 175.510 0.048 0.000 1.030 68 N CA 1.630 54.703 53.050 0.037 0.000 0.856 68 N CB -0.074 38.425 38.487 0.020 0.000 1.023 68 N HN 0.089 nan 8.380 nan 0.000 0.424 69 M N -0.415 119.234 119.600 0.082 0.000 2.089 69 M HA -0.148 4.332 4.480 0.000 0.000 0.257 69 M C 2.187 178.515 176.300 0.047 0.000 1.071 69 M CA 1.918 57.265 55.300 0.077 0.000 1.096 69 M CB -0.838 31.840 32.600 0.130 0.000 1.330 69 M HN 0.427 nan 8.290 nan 0.000 0.403 70 G N -0.240 108.587 108.800 0.046 0.000 2.524 70 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 70 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 70 G C 1.536 176.446 174.900 0.017 0.000 1.239 70 G CA 1.019 46.133 45.100 0.024 0.000 0.798 70 G HN 0.562 nan 8.290 nan 0.000 0.557 71 A N -0.577 122.254 122.820 0.019 0.000 2.093 71 A HA -0.129 4.191 4.320 0.000 0.000 0.222 71 A C 2.274 179.862 177.584 0.006 0.000 1.162 71 A CA 2.024 54.067 52.037 0.011 0.000 0.655 71 A CB -0.272 18.735 19.000 0.011 0.000 0.805 71 A HN 0.388 nan 8.150 nan 0.000 0.461 72 Q N -1.419 118.387 119.800 0.010 0.000 2.424 72 Q HA 0.130 4.471 4.340 0.000 0.000 0.204 72 Q C 1.900 177.898 176.000 -0.002 0.000 0.933 72 Q CA 0.639 56.444 55.803 0.004 0.000 0.929 72 Q CB -0.005 28.738 28.738 0.009 0.000 1.037 72 Q HN 0.829 nan 8.270 nan 0.000 0.511 73 M N -0.776 118.824 119.600 0.001 0.000 2.142 73 M HA -0.085 4.395 4.480 0.000 0.000 0.256 73 M C 2.223 178.515 176.300 -0.012 0.000 1.098 73 M CA 0.940 56.237 55.300 -0.005 0.000 1.151 73 M CB -0.734 31.866 32.600 0.001 0.000 1.299 73 M HN 0.041 nan 8.290 nan 0.000 0.431 74 V N 1.056 120.966 119.914 -0.006 0.000 2.439 74 V HA -0.330 3.790 4.120 0.000 0.000 0.253 74 V C 2.187 178.271 176.094 -0.018 0.000 1.074 74 V CA 2.477 64.772 62.300 -0.007 0.000 1.076 74 V CB -0.691 31.133 31.823 0.001 0.000 0.664 74 V HN 0.544 nan 8.190 nan 0.000 0.461 75 K N -0.640 119.750 120.400 -0.017 0.000 2.057 75 K HA -0.213 4.107 4.320 0.000 0.000 0.207 75 K C 2.335 178.912 176.600 -0.038 0.000 1.049 75 K CA 1.806 58.080 56.287 -0.023 0.000 0.931 75 K CB -0.307 32.183 32.500 -0.016 0.000 0.714 75 K HN 0.563 nan 8.250 nan 0.000 0.440 76 E N 0.453 120.629 120.200 -0.040 0.000 2.204 76 E HA -0.123 4.227 4.350 0.000 0.000 0.194 76 E C 1.855 178.396 176.600 -0.098 0.000 0.989 76 E CA 0.620 56.986 56.400 -0.057 0.000 0.824 76 E CB 0.149 29.823 29.700 -0.043 0.000 0.756 76 E HN 0.189 nan 8.360 nan 0.000 0.477 77 V N 0.404 120.257 119.914 -0.102 0.000 2.446 77 V HA -0.080 4.040 4.120 0.000 0.000 0.244 77 V C 2.273 178.223 176.094 -0.239 0.000 1.039 77 V CA 1.555 63.745 62.300 -0.183 0.000 1.045 77 V CB -0.236 31.522 31.823 -0.108 0.000 0.681 77 V HN 0.282 nan 8.190 nan 0.000 0.459 78 A N 0.578 123.330 122.820 -0.114 0.000 1.917 78 A HA -0.267 4.053 4.320 0.000 0.000 0.219 78 A C 2.524 180.046 177.584 -0.104 0.000 1.182 78 A CA 2.706 54.699 52.037 -0.072 0.000 0.633 78 A CB -1.161 17.823 19.000 -0.026 0.000 0.819 78 A HN 0.902 nan 8.150 nan 0.000 0.448 79 S N -0.173 115.463 115.700 -0.107 0.000 2.440 79 S HA -0.235 4.235 4.470 0.000 0.000 0.240 79 S C 1.701 176.222 174.600 -0.131 0.000 1.014 79 S CA 1.732 59.875 58.200 -0.095 0.000 0.980 79 S CB -0.424 62.728 63.200 -0.080 0.000 0.775 79 S HN 0.659 nan 8.310 nan 0.000 0.499 80 K N 1.152 121.398 120.400 -0.257 0.000 2.155 80 K HA 0.203 4.523 4.320 0.000 0.000 0.203 80 K C 2.600 179.116 176.600 -0.141 0.000 1.052 80 K CA 0.871 56.954 56.287 -0.340 0.000 0.948 80 K CB -0.486 31.509 32.500 -0.842 0.000 0.728 80 K HN 0.480 nan 8.250 nan 0.000 0.448 81 A N 1.956 124.747 122.820 -0.050 0.000 1.865 81 A HA -0.277 4.043 4.320 0.000 0.000 0.217 81 A C 1.935 179.573 177.584 0.090 0.000 1.191 81 A CA 2.135 54.286 52.037 0.191 0.000 0.623 81 A CB -0.849 18.259 19.000 0.179 0.000 0.826 81 A HN 0.307 nan 8.150 nan 0.000 0.444 82 N N 0.018 118.730 118.700 0.021 0.000 2.104 82 N HA -0.166 4.574 4.740 0.000 0.000 0.190 82 N C 1.244 176.748 175.510 -0.010 0.000 1.024 82 N CA 1.745 54.789 53.050 -0.010 0.000 0.853 82 N CB -0.227 38.240 38.487 -0.034 0.000 1.008 82 N HN 0.438 nan 8.380 nan 0.000 0.424 83 D N -0.531 119.867 120.400 -0.003 0.000 2.182 83 D HA -0.120 4.520 4.640 0.000 0.000 0.201 83 D C 1.555 177.885 176.300 0.049 0.000 0.986 83 D CA 1.194 55.199 54.000 0.008 0.000 0.847 83 D CB -0.172 40.622 40.800 -0.010 0.000 0.942 83 D HN 0.439 nan 8.370 nan 0.000 0.467 84 A N 0.880 123.750 122.820 0.083 0.000 1.859 84 A HA 0.317 4.637 4.320 0.000 0.000 0.212 84 A C 2.136 179.776 177.584 0.094 0.000 1.238 84 A CA 1.342 53.440 52.037 0.102 0.000 0.613 84 A CB -0.743 18.345 19.000 0.147 0.000 0.904 84 A HN 0.200 nan 8.150 nan 0.000 0.457 85 A N -1.695 121.176 122.820 0.086 0.000 1.833 85 A HA 0.401 4.721 4.320 0.000 0.000 0.215 85 A C 1.830 179.461 177.584 0.078 0.000 1.275 85 A CA 2.187 54.270 52.037 0.076 0.000 0.602 85 A CB -0.873 18.162 19.000 0.059 0.000 0.929 85 A HN 1.647 nan 8.150 nan 0.000 0.462 86 G N -2.295 106.513 108.800 0.014 0.000 4.362 86 G HA2 0.324 4.284 3.960 0.000 0.000 0.220 86 G HA3 0.324 4.284 3.960 0.000 0.000 0.220 86 G C -0.384 174.474 174.900 -0.070 0.000 0.795 86 G CA 0.749 45.800 45.100 -0.083 0.000 0.920 86 G HN 0.779 nan 8.290 nan 0.000 0.715 87 D N -2.803 117.585 120.400 -0.020 0.000 2.970 87 D HA 0.519 5.159 4.640 0.000 0.000 0.344 87 D C 1.193 177.500 176.300 0.011 0.000 1.365 87 D CA 1.082 55.075 54.000 -0.012 0.000 0.910 87 D CB 0.301 41.097 40.800 -0.006 0.000 1.445 87 D HN 1.181 nan 8.370 nan 0.000 0.532 88 G N -1.016 107.792 108.800 0.013 0.000 2.308 88 G HA2 -0.332 3.628 3.960 0.000 0.000 0.221 88 G HA3 -0.332 3.628 3.960 0.000 0.000 0.221 88 G C 1.392 176.307 174.900 0.026 0.000 1.032 88 G CA 1.154 46.270 45.100 0.026 0.000 0.623 88 G HN 1.264 nan 8.290 nan 0.000 0.506 89 T N -0.660 113.904 114.554 0.017 0.000 2.649 89 T HA -0.238 4.112 4.350 0.000 0.000 0.268 89 T C 2.220 176.923 174.700 0.006 0.000 1.036 89 T CA 3.192 65.297 62.100 0.007 0.000 1.157 89 T CB -1.199 67.663 68.868 -0.010 0.000 0.861 89 T HN 0.673 nan 8.240 nan 0.000 0.445 90 T N 1.452 116.008 114.554 0.003 0.000 2.821 90 T HA -0.064 4.286 4.350 0.000 0.000 0.267 90 T C 2.238 176.942 174.700 0.006 0.000 1.046 90 T CA 1.787 63.888 62.100 0.001 0.000 1.139 90 T CB -0.816 68.051 68.868 -0.001 0.000 0.871 90 T HN 0.652 nan 8.240 nan 0.000 0.454 91 T N 2.111 116.672 114.554 0.011 0.000 2.732 91 T HA 0.091 4.441 4.350 0.000 0.000 0.261 91 T C 2.497 177.210 174.700 0.022 0.000 1.040 91 T CA 0.926 63.035 62.100 0.015 0.000 1.145 91 T CB -0.722 68.156 68.868 0.017 0.000 0.866 91 T HN 0.402 nan 8.240 nan 0.000 0.427 92 A N 2.057 124.897 122.820 0.033 0.000 1.859 92 A HA -0.248 4.072 4.320 0.000 0.000 0.218 92 A C 2.562 180.164 177.584 0.030 0.000 1.209 92 A CA 2.655 54.720 52.037 0.046 0.000 0.639 92 A CB -1.704 17.334 19.000 0.063 0.000 0.835 92 A HN 0.484 nan 8.150 nan 0.000 0.450 93 T N -0.812 113.753 114.554 0.019 0.000 2.653 93 T HA -0.198 4.152 4.350 0.000 0.000 0.268 93 T C 1.821 176.527 174.700 0.009 0.000 1.035 93 T CA 1.845 63.951 62.100 0.010 0.000 1.154 93 T CB -0.713 68.157 68.868 0.003 0.000 0.862 93 T HN 0.426 nan 8.240 nan 0.000 0.441 94 V N 0.488 120.407 119.914 0.008 0.000 2.667 94 V HA 0.028 4.148 4.120 0.000 0.000 0.252 94 V C 2.053 178.152 176.094 0.007 0.000 1.065 94 V CA 1.208 63.511 62.300 0.005 0.000 1.083 94 V CB -0.480 31.344 31.823 0.002 0.000 0.692 94 V HN 0.478 nan 8.190 nan 0.000 0.468 95 L N 0.078 121.308 121.223 0.013 0.000 2.007 95 L HA 0.024 4.364 4.340 0.000 0.000 0.205 95 L C 2.884 179.763 176.870 0.015 0.000 1.073 95 L CA 1.554 56.402 54.840 0.014 0.000 0.744 95 L CB -0.953 41.119 42.059 0.021 0.000 0.898 95 L HN 0.396 nan 8.230 nan 0.000 0.435 96 A N -0.455 122.377 122.820 0.020 0.000 1.869 96 A HA -0.367 3.953 4.320 0.000 0.000 0.218 96 A C 2.219 179.811 177.584 0.012 0.000 1.203 96 A CA 2.336 54.384 52.037 0.019 0.000 0.638 96 A CB -0.982 18.030 19.000 0.021 0.000 0.831 96 A HN 0.524 nan 8.150 nan 0.000 0.450 97 Q N -0.763 119.043 119.800 0.009 0.000 2.082 97 Q HA -0.300 4.041 4.340 0.000 0.000 0.211 97 Q C 2.300 178.303 176.000 0.005 0.000 1.002 97 Q CA 2.459 58.265 55.803 0.006 0.000 0.868 97 Q CB -0.432 28.309 28.738 0.004 0.000 0.931 97 Q HN 0.657 nan 8.270 nan 0.000 0.414 98 A N 0.566 123.389 122.820 0.005 0.000 1.883 98 A HA -0.207 4.113 4.320 0.000 0.000 0.217 98 A C 2.001 179.587 177.584 0.004 0.000 1.186 98 A CA 1.762 53.801 52.037 0.003 0.000 0.624 98 A CB -0.733 18.269 19.000 0.003 0.000 0.822 98 A HN 0.486 nan 8.150 nan 0.000 0.444 99 I N -0.321 120.253 120.570 0.007 0.000 2.133 99 I HA -0.238 3.932 4.170 0.000 0.000 0.238 99 I C 2.323 178.443 176.117 0.006 0.000 1.074 99 I CA 1.451 62.755 61.300 0.007 0.000 1.342 99 I CB -0.546 37.460 38.000 0.010 0.000 1.053 99 I HN 0.266 nan 8.210 nan 0.000 0.404 100 I N 0.852 121.426 120.570 0.007 0.000 2.194 100 I HA -0.308 3.862 4.170 0.000 0.000 0.246 100 I C 2.565 178.684 176.117 0.003 0.000 1.093 100 I CA 1.799 63.102 61.300 0.005 0.000 1.355 100 I CB -0.938 37.066 38.000 0.006 0.000 1.046 100 I HN 0.327 nan 8.210 nan 0.000 0.413 101 T N -0.151 114.405 114.554 0.003 0.000 2.788 101 T HA -0.137 4.213 4.350 0.000 0.000 0.268 101 T C 1.788 176.489 174.700 0.002 0.000 1.044 101 T CA 1.168 63.269 62.100 0.002 0.000 1.139 101 T CB -0.121 68.748 68.868 0.002 0.000 0.867 101 T HN 0.300 nan 8.240 nan 0.000 0.454 102 E N 0.366 120.567 120.200 0.002 0.000 2.250 102 E HA 0.143 4.493 4.350 0.000 0.000 0.192 102 E C 2.412 179.013 176.600 0.002 0.000 0.986 102 E CA 0.428 56.829 56.400 0.002 0.000 0.849 102 E CB -0.436 29.265 29.700 0.001 0.000 0.797 102 E HN 0.526 nan 8.360 nan 0.000 0.482 103 G N 1.717 110.518 108.800 0.002 0.000 2.464 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 103 G C 1.625 176.525 174.900 0.001 0.000 1.218 103 G CA 0.457 45.558 45.100 0.002 0.000 0.794 103 G HN 0.187 nan 8.290 nan 0.000 0.542 104 L N 0.298 121.522 121.223 0.001 0.000 2.261 104 L HA -0.051 4.289 4.340 0.000 0.000 0.216 104 L C 2.716 179.587 176.870 0.001 0.000 1.114 104 L CA 1.185 56.026 54.840 0.000 0.000 0.777 104 L CB -0.344 41.715 42.059 -0.000 0.000 0.910 104 L HN 0.243 nan 8.230 nan 0.000 0.440 105 K N 0.269 120.670 120.400 0.001 0.000 2.288 105 K HA -0.075 4.245 4.320 0.000 0.000 0.201 105 K C 2.082 178.683 176.600 0.001 0.000 1.048 105 K CA 0.920 57.208 56.287 0.001 0.000 0.956 105 K CB 0.114 32.615 32.500 0.001 0.000 0.746 105 K HN 0.296 nan 8.250 nan 0.000 0.461 106 A N 0.179 122.999 122.820 0.001 0.000 1.862 106 A HA -0.017 4.303 4.320 0.000 0.000 0.211 106 A C 2.091 179.675 177.584 0.000 0.000 1.220 106 A CA 0.782 52.819 52.037 0.000 0.000 0.616 106 A CB -0.646 18.355 19.000 0.000 0.000 0.878 106 A HN 0.062 nan 8.150 nan 0.000 0.453 107 V N 0.513 120.427 119.914 -0.000 0.000 2.233 107 V HA -0.366 3.754 4.120 0.000 0.000 0.252 107 V C 2.958 179.052 176.094 -0.000 0.000 1.063 107 V CA 2.387 64.686 62.300 -0.001 0.000 1.032 107 V CB -1.319 30.503 31.823 -0.001 0.000 0.645 107 V HN 0.609 nan 8.190 nan 0.000 0.446 108 A N -0.676 122.145 122.820 0.001 0.000 2.225 108 A HA 0.110 4.430 4.320 0.000 0.000 0.215 108 A C 2.122 179.707 177.584 0.002 0.000 1.164 108 A CA 1.561 53.599 52.037 0.002 0.000 0.710 108 A CB -0.526 18.475 19.000 0.003 0.000 0.780 108 A HN 0.660 nan 8.150 nan 0.000 0.473 109 A N -2.124 120.696 122.820 0.001 0.000 2.238 109 A HA 0.448 4.768 4.320 0.000 0.000 0.210 109 A C 1.611 179.195 177.584 0.000 0.000 1.179 109 A CA 1.177 53.214 52.037 0.001 0.000 0.827 109 A CB -0.337 18.664 19.000 0.001 0.000 0.856 109 A HN 1.672 nan 8.150 nan 0.000 0.488 110 G N -1.946 106.854 108.800 -0.000 0.000 2.183 110 G HA2 -0.139 3.821 3.960 0.000 0.000 0.168 110 G HA3 -0.139 3.821 3.960 0.000 0.000 0.168 110 G C 0.080 174.979 174.900 -0.002 0.000 1.008 110 G CA 0.027 45.126 45.100 -0.001 0.000 0.677 110 G HN 0.284 nan 8.290 nan 0.000 0.498 111 M N 0.795 120.394 119.600 -0.002 0.000 2.359 111 M HA 0.369 4.849 4.480 0.000 0.000 0.322 111 M C 0.546 176.844 176.300 -0.003 0.000 1.166 111 M CA -0.778 54.521 55.300 -0.002 0.000 1.067 111 M CB 0.789 33.388 32.600 -0.002 0.000 1.523 111 M HN 0.150 nan 8.290 nan 0.000 0.467 112 N N 1.633 120.331 118.700 -0.004 0.000 2.497 112 N HA 0.129 4.869 4.740 0.000 0.000 0.271 112 N C -2.289 173.219 175.510 -0.004 0.000 1.142 112 N CA -1.267 51.780 53.050 -0.005 0.000 0.965 112 N CB 1.359 39.843 38.487 -0.005 0.000 1.077 112 N HN 0.248 nan 8.380 nan 0.000 0.462 113 P HA -0.041 nan 4.420 nan 0.000 0.213 113 P C 1.761 179.059 177.300 -0.003 0.000 1.170 113 P CA 1.159 64.257 63.100 -0.004 0.000 0.889 113 P CB 0.171 31.868 31.700 -0.005 0.000 0.782 114 M N -0.500 119.097 119.600 -0.005 0.000 2.260 114 M HA -0.170 4.310 4.480 0.000 0.000 0.261 114 M C 1.134 177.432 176.300 -0.003 0.000 1.066 114 M CA 1.675 56.973 55.300 -0.004 0.000 1.082 114 M CB -1.477 31.120 32.600 -0.006 0.000 1.388 114 M HN 0.012 nan 8.290 nan 0.000 0.419 115 D N -0.181 120.217 120.400 -0.003 0.000 2.144 115 D HA 0.034 4.675 4.640 0.000 0.000 0.207 115 D C 2.234 178.533 176.300 -0.001 0.000 0.970 115 D CA 0.676 54.675 54.000 -0.002 0.000 0.853 115 D CB -0.199 40.600 40.800 -0.003 0.000 1.007 115 D HN 0.299 nan 8.370 nan 0.000 0.469 116 L N 1.054 122.276 121.223 -0.001 0.000 2.137 116 L HA -0.226 4.114 4.340 0.000 0.000 0.213 116 L C 2.468 179.338 176.870 0.001 0.000 1.085 116 L CA 1.245 56.085 54.840 -0.000 0.000 0.760 116 L CB -0.369 41.690 42.059 -0.000 0.000 0.893 116 L HN 0.043 nan 8.230 nan 0.000 0.434 117 K N 0.283 120.684 120.400 0.001 0.000 2.097 117 K HA -0.206 4.114 4.320 0.000 0.000 0.205 117 K C 2.301 178.902 176.600 0.002 0.000 1.050 117 K CA 1.142 57.430 56.287 0.002 0.000 0.938 117 K CB 0.059 32.560 32.500 0.003 0.000 0.718 117 K HN 0.122 nan 8.250 nan 0.000 0.442 118 R N -0.209 120.291 120.500 0.000 0.000 2.057 118 R HA -0.050 4.291 4.340 0.000 0.000 0.229 118 R C 2.372 178.672 176.300 -0.000 0.000 1.136 118 R CA 1.593 57.693 56.100 -0.000 0.000 0.952 118 R CB -0.660 29.639 30.300 -0.001 0.000 0.848 118 R HN 0.381 nan 8.270 nan 0.000 0.430 119 G N 1.141 109.940 108.800 -0.000 0.000 2.505 119 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 119 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 119 G C 1.439 176.339 174.900 0.000 0.000 1.145 119 G CA 1.251 46.351 45.100 -0.000 0.000 0.761 119 G HN 0.293 nan 8.290 nan 0.000 0.571 120 I N 0.634 121.204 120.570 0.001 0.000 2.179 120 I HA -0.126 4.044 4.170 0.000 0.000 0.242 120 I C 2.240 178.357 176.117 0.000 0.000 1.088 120 I CA 1.317 62.618 61.300 0.001 0.000 1.357 120 I CB -0.183 37.819 38.000 0.003 0.000 1.051 120 I HN 0.088 nan 8.210 nan 0.000 0.409 121 D N 0.531 120.931 120.400 0.000 0.000 2.264 121 D HA -0.181 4.459 4.640 0.000 0.000 0.208 121 D C 2.007 178.304 176.300 -0.004 0.000 0.966 121 D CA 0.982 54.980 54.000 -0.002 0.000 0.864 121 D CB -0.002 40.797 40.800 -0.001 0.000 0.933 121 D HN 0.341 nan 8.370 nan 0.000 0.499 122 K N 0.853 121.252 120.400 -0.003 0.000 2.005 122 K HA -0.027 4.293 4.320 0.000 0.000 0.206 122 K C 2.131 178.729 176.600 -0.004 0.000 1.044 122 K CA 0.951 57.236 56.287 -0.003 0.000 0.942 122 K CB -0.029 32.470 32.500 -0.002 0.000 0.727 122 K HN -0.070 nan 8.250 nan 0.000 0.439 123 A N 0.854 123.672 122.820 -0.002 0.000 2.009 123 A HA -0.179 4.141 4.320 0.000 0.000 0.222 123 A C 2.199 179.781 177.584 -0.003 0.000 1.175 123 A CA 1.971 54.007 52.037 -0.002 0.000 0.651 123 A CB -0.746 18.254 19.000 -0.000 0.000 0.815 123 A HN 0.220 nan 8.150 nan 0.000 0.459 124 V N -0.797 119.114 119.914 -0.005 0.000 2.256 124 V HA -0.183 3.937 4.120 0.000 0.000 0.240 124 V C 2.666 178.752 176.094 -0.013 0.000 1.036 124 V CA 2.331 64.626 62.300 -0.009 0.000 1.008 124 V CB -1.273 30.543 31.823 -0.012 0.000 0.648 124 V HN 0.604 nan 8.190 nan 0.000 0.453 125 T N 0.648 115.194 114.554 -0.013 0.000 2.792 125 T HA -0.265 4.085 4.350 0.000 0.000 0.268 125 T C 1.826 176.519 174.700 -0.011 0.000 1.059 125 T CA 1.714 63.805 62.100 -0.014 0.000 1.136 125 T CB -0.413 68.448 68.868 -0.012 0.000 0.846 125 T HN 0.571 nan 8.240 nan 0.000 0.489 126 A N 1.358 124.173 122.820 -0.008 0.000 1.850 126 A HA 0.443 4.763 4.320 0.000 0.000 0.212 126 A C 2.704 180.285 177.584 -0.005 0.000 1.208 126 A CA 1.249 53.283 52.037 -0.005 0.000 0.609 126 A CB -1.232 17.767 19.000 -0.003 0.000 0.860 126 A HN 0.480 nan 8.150 nan 0.000 0.448 127 A N -0.333 122.485 122.820 -0.004 0.000 2.024 127 A HA -0.029 4.291 4.320 0.000 0.000 0.220 127 A C 2.097 179.677 177.584 -0.006 0.000 1.164 127 A CA 1.824 53.859 52.037 -0.003 0.000 0.643 127 A CB -0.905 18.094 19.000 -0.002 0.000 0.806 127 A HN 0.437 nan 8.150 nan 0.000 0.451 128 V N -0.318 119.589 119.914 -0.011 0.000 2.626 128 V HA -0.240 3.880 4.120 0.000 0.000 0.252 128 V C 2.267 178.354 176.094 -0.011 0.000 1.067 128 V CA 2.236 64.526 62.300 -0.016 0.000 1.081 128 V CB -0.711 31.097 31.823 -0.025 0.000 0.686 128 V HN 0.659 nan 8.190 nan 0.000 0.468 129 E N -0.241 119.954 120.200 -0.008 0.000 2.075 129 E HA -0.139 4.211 4.350 0.000 0.000 0.190 129 E C 2.173 178.773 176.600 -0.001 0.000 0.969 129 E CA 0.569 56.966 56.400 -0.005 0.000 0.815 129 E CB -0.102 29.595 29.700 -0.004 0.000 0.776 129 E HN 0.425 nan 8.360 nan 0.000 0.457 130 E N 0.978 121.178 120.200 0.000 0.000 2.284 130 E HA -0.203 4.147 4.350 0.000 0.000 0.200 130 E C 1.702 178.306 176.600 0.005 0.000 1.008 130 E CA 0.584 56.987 56.400 0.004 0.000 0.829 130 E CB -0.040 29.663 29.700 0.004 0.000 0.744 130 E HN 0.122 nan 8.360 nan 0.000 0.491 131 L N 0.179 121.403 121.223 0.003 0.000 2.162 131 L HA 0.028 4.368 4.340 0.000 0.000 0.205 131 L C 1.655 178.527 176.870 0.004 0.000 1.086 131 L CA 1.281 56.124 54.840 0.004 0.000 0.778 131 L CB -0.005 42.054 42.059 0.000 0.000 0.928 131 L HN -0.080 nan 8.230 nan 0.000 0.446 132 K N -0.399 120.001 120.400 0.001 0.000 2.574 132 K HA -0.018 4.303 4.320 0.000 0.000 0.193 132 K C 1.758 178.361 176.600 0.004 0.000 1.035 132 K CA 0.551 56.839 56.287 0.002 0.000 0.982 132 K CB -0.053 32.447 32.500 -0.001 0.000 0.795 132 K HN 0.437 nan 8.250 nan 0.000 0.491 133 A N 1.455 124.278 122.820 0.006 0.000 1.835 133 A HA -0.072 4.248 4.320 0.000 0.000 0.213 133 A C 1.982 179.572 177.584 0.011 0.000 1.210 133 A CA 0.714 52.756 52.037 0.008 0.000 0.605 133 A CB -0.490 18.516 19.000 0.009 0.000 0.860 133 A HN 0.111 nan 8.150 nan 0.000 0.447 134 L N 0.455 121.686 121.223 0.013 0.000 2.081 134 L HA -0.120 4.220 4.340 0.000 0.000 0.212 134 L C 1.549 178.428 176.870 0.015 0.000 1.080 134 L CA 1.196 56.046 54.840 0.017 0.000 0.754 134 L CB -1.265 40.806 42.059 0.020 0.000 0.893 134 L HN 0.430 nan 8.230 nan 0.000 0.433 135 S N 0.456 116.163 115.700 0.012 0.000 3.225 135 S HA -0.005 4.465 4.470 0.000 0.000 0.378 135 S C -0.139 174.468 174.600 0.011 0.000 1.190 135 S CA -0.276 57.930 58.200 0.011 0.000 1.104 135 S CB -0.152 63.053 63.200 0.008 0.000 0.795 135 S HN 0.075 nan 8.310 nan 0.000 0.517 136 V N 9.638 129.559 119.914 0.012 0.000 2.347 136 V HA 0.335 4.455 4.120 0.000 0.000 0.280 136 V C -1.715 174.385 176.094 0.010 0.000 1.021 136 V CA -1.804 60.503 62.300 0.012 0.000 0.847 136 V CB 1.044 32.875 31.823 0.014 0.000 0.990 136 V HN 0.747 nan 8.190 nan 0.000 0.444 137 P HA -0.078 nan 4.420 nan 0.000 0.274 137 P C -0.219 177.086 177.300 0.007 0.000 1.224 137 P CA 0.103 63.208 63.100 0.007 0.000 0.803 137 P CB 0.312 32.016 31.700 0.006 0.000 0.876 138 C N 1.153 120.457 119.300 0.006 0.000 3.079 138 C HA 0.299 4.759 4.460 0.000 0.000 0.246 138 C C 1.187 176.179 174.990 0.004 0.000 1.025 138 C CA 0.028 59.050 59.018 0.006 0.000 1.081 138 C CB -1.368 26.377 27.740 0.007 0.000 1.757 138 C HN 0.548 nan 8.230 nan 0.000 0.646 139 S N 0.610 116.312 115.700 0.003 0.000 2.527 139 S HA 0.084 4.554 4.470 0.000 0.000 0.227 139 S C 0.365 174.966 174.600 0.001 0.000 1.059 139 S CA 0.176 58.377 58.200 0.002 0.000 0.919 139 S CB 0.046 63.247 63.200 0.002 0.000 0.805 139 S HN 0.921 nan 8.310 nan 0.000 0.500 140 D N 2.322 122.724 120.400 0.002 0.000 2.348 140 D HA 0.083 4.723 4.640 0.000 0.000 0.253 140 D C 0.681 176.981 176.300 0.001 0.000 1.161 140 D CA 0.006 54.007 54.000 0.001 0.000 0.876 140 D CB 1.123 41.924 40.800 0.002 0.000 1.160 140 D HN 0.162 nan 8.370 nan 0.000 0.459 141 S N 1.673 117.373 115.700 0.000 0.000 2.559 141 S HA -0.242 4.228 4.470 0.000 0.000 0.250 141 S C 1.351 175.952 174.600 0.001 0.000 0.977 141 S CA 0.706 58.906 58.200 -0.000 0.000 0.958 141 S CB -0.299 62.900 63.200 -0.001 0.000 0.751 141 S HN 0.659 nan 8.310 nan 0.000 0.534 142 K N 1.343 121.744 120.400 0.002 0.000 2.141 142 K HA 0.253 4.573 4.320 0.000 0.000 0.202 142 K C 2.239 178.841 176.600 0.003 0.000 1.045 142 K CA 0.747 57.035 56.287 0.002 0.000 0.971 142 K CB -0.430 32.071 32.500 0.003 0.000 0.795 142 K HN 0.354 nan 8.250 nan 0.000 0.459 143 A N 1.344 124.166 122.820 0.004 0.000 2.014 143 A HA -0.006 4.314 4.320 0.000 0.000 0.218 143 A C 1.982 179.569 177.584 0.005 0.000 1.163 143 A CA 0.748 52.788 52.037 0.005 0.000 0.652 143 A CB -0.431 18.573 19.000 0.006 0.000 0.808 143 A HN 0.322 nan 8.150 nan 0.000 0.449 144 I N -0.313 120.260 120.570 0.004 0.000 2.286 144 I HA -0.293 3.877 4.170 0.000 0.000 0.248 144 I C 2.961 179.080 176.117 0.004 0.000 1.115 144 I CA 0.989 62.292 61.300 0.004 0.000 1.392 144 I CB -0.277 37.723 38.000 0.001 0.000 1.065 144 I HN 0.390 nan 8.210 nan 0.000 0.418 145 A N 0.370 123.192 122.820 0.003 0.000 1.858 145 A HA -0.278 4.042 4.320 0.000 0.000 0.216 145 A C 2.202 179.789 177.584 0.005 0.000 1.190 145 A CA 1.640 53.679 52.037 0.004 0.000 0.617 145 A CB -0.739 18.263 19.000 0.003 0.000 0.827 145 A HN 0.465 nan 8.150 nan 0.000 0.443 146 Q N -0.504 119.299 119.800 0.006 0.000 2.152 146 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 146 Q C 2.126 178.131 176.000 0.008 0.000 0.985 146 Q CA 1.701 57.508 55.803 0.006 0.000 0.863 146 Q CB -0.492 28.250 28.738 0.007 0.000 0.904 146 Q HN 0.512 nan 8.270 nan 0.000 0.422 147 V N 0.358 120.277 119.914 0.009 0.000 2.229 147 V HA -0.192 3.928 4.120 0.000 0.000 0.243 147 V C 2.295 178.397 176.094 0.012 0.000 1.042 147 V CA 2.076 64.383 62.300 0.011 0.000 1.000 147 V CB -1.280 30.551 31.823 0.012 0.000 0.637 147 V HN 0.556 nan 8.190 nan 0.000 0.446 148 G N -0.736 108.070 108.800 0.012 0.000 2.507 148 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 148 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 148 G C 1.650 176.557 174.900 0.011 0.000 1.119 148 G CA 1.755 46.863 45.100 0.013 0.000 0.751 148 G HN 0.484 nan 8.290 nan 0.000 0.574 149 T N 0.969 115.529 114.554 0.009 0.000 2.821 149 T HA 0.019 4.369 4.350 0.000 0.000 0.267 149 T C 2.299 177.004 174.700 0.008 0.000 1.046 149 T CA 0.821 62.925 62.100 0.007 0.000 1.139 149 T CB -0.089 68.783 68.868 0.005 0.000 0.871 149 T HN 0.322 nan 8.240 nan 0.000 0.454 150 I N 0.666 121.241 120.570 0.009 0.000 2.876 150 I HA 0.002 4.172 4.170 0.000 0.000 0.264 150 I C 2.126 178.249 176.117 0.010 0.000 1.204 150 I CA 0.537 61.842 61.300 0.008 0.000 1.485 150 I CB -0.083 37.922 38.000 0.008 0.000 1.103 150 I HN 0.107 nan 8.210 nan 0.000 0.446 151 S N 0.842 116.550 115.700 0.013 0.000 2.527 151 S HA 0.143 4.614 4.470 0.000 0.000 0.222 151 S C 1.662 176.271 174.600 0.015 0.000 0.985 151 S CA 0.732 58.942 58.200 0.016 0.000 0.921 151 S CB 0.131 63.345 63.200 0.024 0.000 0.772 151 S HN 0.480 nan 8.310 nan 0.000 0.529 152 A N 1.346 124.173 122.820 0.012 0.000 2.500 152 A HA 0.445 4.765 4.320 0.000 0.000 0.267 152 A C 0.562 178.150 177.584 0.007 0.000 1.290 152 A CA -0.379 51.664 52.037 0.011 0.000 0.928 152 A CB -0.403 18.603 19.000 0.010 0.000 1.066 152 A HN 0.365 nan 8.150 nan 0.000 0.516 153 N N -0.214 118.490 118.700 0.006 0.000 2.746 153 N HA -0.208 4.532 4.740 0.000 0.000 0.250 153 N C 0.205 175.716 175.510 0.003 0.000 1.055 153 N CA 1.039 54.092 53.050 0.004 0.000 0.699 153 N CB -1.865 36.624 38.487 0.003 0.000 0.919 153 N HN 0.513 nan 8.380 nan 0.000 0.548 154 S N -1.521 114.180 115.700 0.003 0.000 3.490 154 S HA -0.233 4.237 4.470 0.000 0.000 0.301 154 S C -0.360 174.242 174.600 0.002 0.000 1.233 154 S CA 0.846 59.047 58.200 0.002 0.000 0.914 154 S CB -1.021 62.179 63.200 0.000 0.000 1.047 154 S HN 0.767 nan 8.310 nan 0.000 0.602 155 D N 1.334 121.736 120.400 0.003 0.000 2.441 155 D HA 0.222 4.862 4.640 0.000 0.000 0.221 155 D C 1.121 177.423 176.300 0.004 0.000 1.156 155 D CA -0.282 53.720 54.000 0.003 0.000 0.896 155 D CB 0.507 41.310 40.800 0.004 0.000 1.028 155 D HN 0.474 nan 8.370 nan 0.000 0.509 156 E N 1.348 121.550 120.200 0.003 0.000 2.171 156 E HA -0.175 4.175 4.350 0.000 0.000 0.197 156 E C 1.509 178.111 176.600 0.003 0.000 0.997 156 E CA 1.252 57.653 56.400 0.003 0.000 0.810 156 E CB 0.161 29.862 29.700 0.002 0.000 0.738 156 E HN 0.496 nan 8.360 nan 0.000 0.467 157 T N 1.003 115.559 114.554 0.002 0.000 2.699 157 T HA -0.174 4.176 4.350 0.000 0.000 0.268 157 T C 2.101 176.802 174.700 0.002 0.000 1.036 157 T CA 1.420 63.521 62.100 0.002 0.000 1.147 157 T CB -0.302 68.568 68.868 0.002 0.000 0.862 157 T HN 0.000 nan 8.240 nan 0.000 0.446 158 V N 1.507 121.424 119.914 0.004 0.000 2.216 158 V HA -0.102 4.018 4.120 0.000 0.000 0.243 158 V C 2.929 179.026 176.094 0.004 0.000 1.044 158 V CA 2.013 64.316 62.300 0.005 0.000 0.995 158 V CB -1.635 30.193 31.823 0.007 0.000 0.633 158 V HN 0.573 nan 8.190 nan 0.000 0.446 159 G N 0.002 108.805 108.800 0.005 0.000 2.663 159 G HA2 -0.449 3.511 3.960 0.000 0.000 0.222 159 G HA3 -0.449 3.511 3.960 0.000 0.000 0.222 159 G C 1.634 176.535 174.900 0.002 0.000 1.146 159 G CA 1.803 46.906 45.100 0.004 0.000 0.764 159 G HN 0.543 nan 8.290 nan 0.000 0.608 160 K N 0.062 120.463 120.400 0.002 0.000 2.002 160 K HA 0.022 4.342 4.320 0.000 0.000 0.209 160 K C 2.637 179.236 176.600 -0.001 0.000 1.048 160 K CA 1.170 57.457 56.287 0.000 0.000 0.930 160 K CB -0.376 32.124 32.500 0.000 0.000 0.714 160 K HN 0.351 nan 8.250 nan 0.000 0.438 161 L N 1.141 122.364 121.223 -0.001 0.000 2.034 161 L HA -0.292 4.048 4.340 0.000 0.000 0.217 161 L C 2.503 179.371 176.870 -0.004 0.000 1.077 161 L CA 1.645 56.484 54.840 -0.002 0.000 0.769 161 L CB -0.418 41.641 42.059 -0.001 0.000 0.890 161 L HN 0.329 nan 8.230 nan 0.000 0.435 162 I N -0.780 119.789 120.570 -0.003 0.000 2.090 162 I HA -0.336 3.834 4.170 0.000 0.000 0.236 162 I C 2.811 178.925 176.117 -0.006 0.000 1.064 162 I CA 1.300 62.597 61.300 -0.006 0.000 1.324 162 I CB -0.667 37.331 38.000 -0.003 0.000 1.044 162 I HN 0.256 nan 8.210 nan 0.000 0.399 163 A N 0.597 123.415 122.820 -0.004 0.000 1.915 163 A HA -0.302 4.018 4.320 0.000 0.000 0.220 163 A C 2.182 179.763 177.584 -0.005 0.000 1.198 163 A CA 2.295 54.330 52.037 -0.004 0.000 0.647 163 A CB -0.887 18.112 19.000 -0.002 0.000 0.825 163 A HN 0.547 nan 8.150 nan 0.000 0.456 164 E N -0.631 119.567 120.200 -0.005 0.000 2.153 164 E HA -0.105 4.245 4.350 0.000 0.000 0.194 164 E C 2.314 178.910 176.600 -0.007 0.000 0.988 164 E CA 0.860 57.257 56.400 -0.005 0.000 0.811 164 E CB -0.277 29.421 29.700 -0.004 0.000 0.746 164 E HN 0.675 nan 8.360 nan 0.000 0.466 165 A N 1.276 124.091 122.820 -0.008 0.000 1.854 165 A HA -0.141 4.179 4.320 0.000 0.000 0.214 165 A C 2.178 179.755 177.584 -0.013 0.000 1.192 165 A CA 1.132 53.162 52.037 -0.011 0.000 0.611 165 A CB -0.404 18.588 19.000 -0.014 0.000 0.832 165 A HN 0.103 nan 8.150 nan 0.000 0.442 166 M N -0.842 118.750 119.600 -0.013 0.000 2.213 166 M HA -0.158 4.322 4.480 0.000 0.000 0.263 166 M C 1.379 177.673 176.300 -0.010 0.000 1.062 166 M CA 1.728 57.020 55.300 -0.013 0.000 1.105 166 M CB -0.586 32.007 32.600 -0.012 0.000 1.385 166 M HN 0.361 nan 8.290 nan 0.000 0.417 167 D N 0.303 120.699 120.400 -0.008 0.000 2.378 167 D HA -0.061 4.579 4.640 0.000 0.000 0.227 167 D C 1.793 178.089 176.300 -0.007 0.000 1.012 167 D CA 0.752 54.748 54.000 -0.006 0.000 0.905 167 D CB 0.305 41.102 40.800 -0.005 0.000 0.895 167 D HN 0.038 nan 8.370 nan 0.000 0.532 168 K N -0.681 119.714 120.400 -0.008 0.000 2.399 168 K HA 0.115 4.435 4.320 0.000 0.000 0.196 168 K C 0.883 177.477 176.600 -0.009 0.000 1.103 168 K CA 0.445 56.727 56.287 -0.008 0.000 0.986 168 K CB 1.518 34.013 32.500 -0.008 0.000 0.952 168 K HN 0.151 nan 8.250 nan 0.000 0.541 169 V N -2.987 116.921 119.914 -0.010 0.000 3.261 169 V HA 0.440 4.560 4.120 0.000 0.000 0.330 169 V C 0.259 176.346 176.094 -0.011 0.000 1.461 169 V CA -0.199 62.095 62.300 -0.011 0.000 1.127 169 V CB 0.093 31.908 31.823 -0.014 0.000 1.044 169 V HN 0.217 nan 8.190 nan 0.000 0.499 170 G N 2.532 111.326 108.800 -0.010 0.000 2.778 170 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 170 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 170 G C 0.255 175.148 174.900 -0.012 0.000 1.309 170 G CA -0.012 45.083 45.100 -0.010 0.000 0.904 170 G HN 0.772 nan 8.290 nan 0.000 0.593 171 K N 0.387 120.780 120.400 -0.010 0.000 2.585 171 K HA -0.032 4.288 4.320 0.000 0.000 0.194 171 K C 0.634 177.226 176.600 -0.014 0.000 1.037 171 K CA 1.390 57.670 56.287 -0.012 0.000 0.964 171 K CB 0.374 32.869 32.500 -0.009 0.000 0.787 171 K HN 0.524 nan 8.250 nan 0.000 0.488 172 E N 1.087 121.278 120.200 -0.014 0.000 2.624 172 E HA 0.123 4.473 4.350 0.000 0.000 0.210 172 E C 0.434 177.024 176.600 -0.016 0.000 0.997 172 E CA -0.095 56.297 56.400 -0.014 0.000 0.999 172 E CB 1.163 30.858 29.700 -0.009 0.000 1.040 172 E HN 0.412 nan 8.360 nan 0.000 0.469 173 G N 0.411 109.199 108.800 -0.020 0.000 2.613 173 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 173 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 173 G C -0.057 174.824 174.900 -0.030 0.000 1.312 173 G CA -0.433 44.654 45.100 -0.021 0.000 1.036 173 G HN -0.036 nan 8.290 nan 0.000 0.513 174 V N 0.019 119.915 119.914 -0.030 0.000 2.509 174 V HA 0.578 4.698 4.120 0.000 0.000 0.284 174 V C -0.091 175.978 176.094 -0.042 0.000 1.047 174 V CA -0.354 61.922 62.300 -0.040 0.000 0.952 174 V CB 0.935 32.736 31.823 -0.036 0.000 0.988 174 V HN 0.486 nan 8.190 nan 0.000 0.469 175 I N 3.009 123.547 120.570 -0.054 0.000 2.571 175 I HA 0.507 4.677 4.170 0.000 0.000 0.289 175 I C -0.430 175.655 176.117 -0.053 0.000 1.115 175 I CA -0.153 61.118 61.300 -0.049 0.000 1.045 175 I CB 2.505 40.474 38.000 -0.051 0.000 1.238 175 I HN 0.618 nan 8.210 nan 0.000 0.424 176 T N 4.570 119.101 114.554 -0.039 0.000 2.907 176 T HA 0.594 4.944 4.350 0.000 0.000 0.292 176 T C -0.496 174.191 174.700 -0.021 0.000 1.043 176 T CA -0.720 61.360 62.100 -0.033 0.000 1.003 176 T CB 2.482 71.331 68.868 -0.032 0.000 1.084 176 T HN 0.381 nan 8.240 nan 0.000 0.483 177 V N 0.139 120.045 119.914 -0.013 0.000 2.378 177 V HA 0.638 4.758 4.120 0.000 0.000 0.288 177 V C -0.167 175.926 176.094 -0.002 0.000 1.016 177 V CA -0.818 61.479 62.300 -0.005 0.000 0.840 177 V CB 0.981 32.806 31.823 0.003 0.000 0.994 177 V HN 0.863 nan 8.190 nan 0.000 0.431 178 E N 2.562 122.760 120.200 -0.004 0.000 2.961 178 E HA 0.421 4.771 4.350 0.000 0.000 0.254 178 E C -0.924 175.676 176.600 -0.000 0.000 1.192 178 E CA -0.932 55.467 56.400 -0.003 0.000 1.069 178 E CB 0.828 30.524 29.700 -0.006 0.000 1.338 178 E HN 0.762 nan 8.360 nan 0.000 0.596 179 D N -0.105 120.295 120.400 -0.000 0.000 2.229 179 D HA 0.277 4.917 4.640 0.000 0.000 0.249 179 D C -0.128 176.172 176.300 -0.000 0.000 1.027 179 D CA -0.214 53.787 54.000 0.001 0.000 0.923 179 D CB 1.475 42.276 40.800 0.002 0.000 1.174 179 D HN 0.440 nan 8.370 nan 0.000 0.443 180 G N -0.886 107.915 108.800 0.001 0.000 2.539 180 G HA2 0.280 4.240 3.960 0.000 0.000 0.258 180 G HA3 0.280 4.240 3.960 0.000 0.000 0.258 180 G C 0.844 175.744 174.900 -0.001 0.000 1.202 180 G CA -0.299 44.801 45.100 -0.000 0.000 0.851 180 G HN 0.451 nan 8.290 nan 0.000 0.556 181 T N -2.762 111.791 114.554 -0.001 0.000 3.069 181 T HA 0.470 4.820 4.350 0.000 0.000 0.252 181 T C 0.976 175.676 174.700 -0.001 0.000 1.053 181 T CA 0.524 62.623 62.100 -0.002 0.000 0.964 181 T CB 0.356 69.223 68.868 -0.003 0.000 1.005 181 T HN 2.008 nan 8.240 nan 0.000 0.532 182 G N 2.008 110.807 108.800 -0.000 0.000 2.421 182 G HA2 0.306 4.266 3.960 0.000 0.000 0.360 182 G HA3 0.306 4.266 3.960 0.000 0.000 0.360 182 G C -0.575 174.325 174.900 -0.000 0.000 1.219 182 G CA -0.617 44.483 45.100 -0.000 0.000 1.257 182 G HN 0.620 nan 8.290 nan 0.000 0.609 183 L N -0.009 121.214 121.223 0.000 0.000 0.611 183 L HA -0.185 4.156 4.340 0.000 0.000 0.356 183 L C 0.477 177.347 176.870 -0.000 0.000 1.007 183 L CA 2.326 57.166 54.840 0.000 0.000 1.222 183 L CB -0.318 41.742 42.059 0.000 0.000 0.016 183 L HN 1.791 nan 8.230 nan 0.000 0.101 184 Q N 1.543 121.343 119.800 -0.000 0.000 2.667 184 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 184 Q C -0.606 175.393 176.000 -0.001 0.000 1.417 184 Q CA 1.023 56.826 55.803 -0.001 0.000 0.607 184 Q CB -0.588 28.150 28.738 -0.001 0.000 0.739 184 Q HN 0.598 nan 8.270 nan 0.000 0.315 185 D N 3.357 123.756 120.400 -0.001 0.000 2.455 185 D HA 0.033 4.673 4.640 0.000 0.000 0.241 185 D C 0.304 176.603 176.300 -0.002 0.000 1.138 185 D CA 0.774 54.774 54.000 -0.001 0.000 0.877 185 D CB 0.712 41.512 40.800 -0.001 0.000 1.187 185 D HN 0.308 nan 8.370 nan 0.000 0.451 186 E N 0.319 120.517 120.200 -0.003 0.000 2.221 186 E HA 0.594 4.944 4.350 0.000 0.000 0.268 186 E C -0.899 175.698 176.600 -0.005 0.000 0.933 186 E CA -0.991 55.407 56.400 -0.004 0.000 0.809 186 E CB 2.268 31.966 29.700 -0.004 0.000 1.190 186 E HN 0.126 nan 8.360 nan 0.000 0.406 187 L N 2.760 123.980 121.223 -0.005 0.000 2.543 187 L HA 0.408 4.748 4.340 0.000 0.000 0.265 187 L C -2.250 174.616 176.870 -0.007 0.000 0.945 187 L CA -0.308 54.528 54.840 -0.007 0.000 0.869 187 L CB 1.826 43.881 42.059 -0.006 0.000 1.294 187 L HN 0.566 nan 8.230 nan 0.000 0.405 188 D N 3.770 124.166 120.400 -0.008 0.000 2.717 188 D HA 0.393 5.033 4.640 0.000 0.000 0.223 188 D C -1.181 175.113 176.300 -0.009 0.000 1.240 188 D CA -0.413 53.583 54.000 -0.008 0.000 0.801 188 D CB 2.109 42.905 40.800 -0.007 0.000 1.556 188 D HN 0.298 nan 8.370 nan 0.000 0.462 189 V N 0.525 120.433 119.914 -0.008 0.000 2.465 189 V HA 0.519 4.639 4.120 0.000 0.000 0.279 189 V C 0.502 176.591 176.094 -0.008 0.000 1.045 189 V CA -0.553 61.742 62.300 -0.009 0.000 0.938 189 V CB 1.115 32.933 31.823 -0.008 0.000 0.986 189 V HN 0.582 nan 8.190 nan 0.000 0.467 190 V N 1.614 121.523 119.914 -0.009 0.000 2.962 190 V HA 0.644 4.764 4.120 0.000 0.000 0.313 190 V C -0.316 175.774 176.094 -0.007 0.000 1.099 190 V CA -1.059 61.236 62.300 -0.008 0.000 0.971 190 V CB 2.184 34.001 31.823 -0.010 0.000 1.028 190 V HN 0.694 nan 8.190 nan 0.000 0.430 191 E N 2.430 122.628 120.200 -0.004 0.000 2.341 191 E HA 0.469 4.819 4.350 0.000 0.000 0.256 191 E C 0.351 176.952 176.600 0.001 0.000 1.125 191 E CA 0.832 57.232 56.400 -0.000 0.000 0.939 191 E CB 0.763 30.464 29.700 0.001 0.000 0.991 191 E HN 1.097 nan 8.360 nan 0.000 0.458 192 G N 1.681 110.482 108.800 0.003 0.000 2.911 192 G HA2 0.750 4.710 3.960 0.000 0.000 0.299 192 G HA3 0.750 4.710 3.960 0.000 0.000 0.299 192 G C -0.917 173.993 174.900 0.016 0.000 1.283 192 G CA -0.547 44.556 45.100 0.005 0.000 0.805 192 G HN 0.416 nan 8.290 nan 0.000 0.548 193 M N -0.903 118.707 119.600 0.017 0.000 2.895 193 M HA 0.523 5.003 4.480 0.000 0.000 0.271 193 M C -2.469 173.834 176.300 0.005 0.000 1.174 193 M CA -0.625 54.700 55.300 0.041 0.000 0.816 193 M CB 2.361 35.021 32.600 0.101 0.000 1.647 193 M HN 0.640 nan 8.290 nan 0.000 0.506 194 Q N 2.707 122.521 119.800 0.022 0.000 2.280 194 Q HA 0.543 4.883 4.340 0.000 0.000 0.259 194 Q C -2.261 173.744 176.000 0.007 0.000 0.964 194 Q CA -0.518 55.226 55.803 -0.098 0.000 0.844 194 Q CB 1.854 30.533 28.738 -0.097 0.000 1.334 194 Q HN 0.584 nan 8.270 nan 0.000 0.423 195 F N -0.024 119.918 119.950 -0.013 0.000 2.579 195 F HA 0.549 5.076 4.527 0.000 0.000 0.324 195 F C 0.110 175.903 175.800 -0.011 0.000 1.058 195 F CA -1.140 56.855 58.000 -0.008 0.000 0.944 195 F CB 0.971 39.969 39.000 -0.003 0.000 1.245 195 F HN 0.285 nan 8.300 nan 0.000 0.477 196 D N 2.400 122.933 120.400 0.222 0.000 2.982 196 D HA 0.093 4.733 4.640 0.000 0.000 0.238 196 D C -0.173 176.209 176.300 0.136 0.000 1.168 196 D CA 0.341 54.410 54.000 0.115 0.000 0.947 196 D CB -0.051 40.802 40.800 0.088 0.000 1.147 196 D HN 0.240 nan 8.370 nan 0.000 0.450 197 R N -0.027 120.577 120.500 0.173 0.000 2.686 197 R HA 0.594 4.934 4.340 0.000 0.000 0.286 197 R C 0.373 176.681 176.300 0.013 0.000 0.969 197 R CA -0.719 55.474 56.100 0.156 0.000 0.898 197 R CB 2.173 32.683 30.300 0.350 0.000 1.183 197 R HN 0.101 nan 8.270 nan 0.000 0.456 198 G N 0.859 109.635 108.800 -0.040 0.000 2.667 198 G HA2 0.454 4.414 3.960 0.000 0.000 0.310 198 G HA3 0.454 4.414 3.960 0.000 0.000 0.310 198 G C -0.760 174.100 174.900 -0.067 0.000 1.259 198 G CA -0.562 44.429 45.100 -0.183 0.000 1.019 198 G HN 0.433 nan 8.290 nan 0.000 0.496 199 Y N -0.838 119.484 120.300 0.037 0.000 2.550 199 Y HA 0.284 4.834 4.550 0.000 0.000 0.343 199 Y C 1.351 177.315 175.900 0.106 0.000 1.245 199 Y CA -1.059 57.074 58.100 0.055 0.000 1.462 199 Y CB 0.198 38.729 38.460 0.118 0.000 1.340 199 Y HN 0.211 nan 8.280 nan 0.000 0.604 200 L N 1.258 122.725 121.223 0.408 0.000 2.240 200 L HA 0.056 4.396 4.340 0.000 0.000 0.211 200 L C 0.509 177.588 176.870 0.348 0.000 1.106 200 L CA 1.165 56.208 54.840 0.338 0.000 0.793 200 L CB -0.454 41.773 42.059 0.279 0.000 0.927 200 L HN 0.839 nan 8.230 nan 0.000 0.446 201 S N -3.122 112.807 115.700 0.381 0.000 2.552 201 S HA 0.484 4.954 4.470 0.000 0.000 0.272 201 S C -2.757 171.687 174.600 -0.259 0.000 1.150 201 S CA -1.199 57.043 58.200 0.071 0.000 0.849 201 S CB 2.042 65.267 63.200 0.040 0.000 1.113 201 S HN -0.286 nan 8.310 nan 0.000 0.458 202 P HA 0.209 nan 4.420 nan 0.000 0.317 202 P C 0.262 177.246 177.300 -0.526 0.000 1.427 202 P CA 0.560 63.178 63.100 -0.804 0.000 0.820 202 P CB -0.157 31.074 31.700 -0.782 0.000 1.894 203 Y N -4.548 115.578 120.300 -0.291 0.000 2.843 203 Y HA -0.314 4.236 4.550 0.000 0.000 0.492 203 Y C 1.961 177.737 175.900 -0.207 0.000 1.055 203 Y CA 1.481 59.422 58.100 -0.265 0.000 2.997 203 Y CB -3.173 35.075 38.460 -0.354 0.000 0.837 203 Y HN 0.081 nan 8.280 nan 0.000 0.553 204 F N 0.469 120.429 119.950 0.017 0.000 2.236 204 F HA -0.124 4.403 4.527 0.000 0.000 0.302 204 F C 1.502 177.303 175.800 0.002 0.000 1.073 204 F CA 0.973 58.981 58.000 0.013 0.000 1.336 204 F CB -0.754 38.250 39.000 0.006 0.000 1.040 204 F HN -0.010 nan 8.300 nan 0.000 0.507 205 I N 2.487 123.128 120.570 0.119 0.000 2.943 205 I HA -0.224 3.946 4.170 0.000 0.000 0.296 205 I C 0.758 176.922 176.117 0.078 0.000 1.220 205 I CA 0.532 61.874 61.300 0.071 0.000 1.409 205 I CB -0.118 37.873 38.000 -0.014 0.000 1.374 205 I HN 0.237 nan 8.210 nan 0.000 0.545 206 N N 4.837 123.586 118.700 0.082 0.000 2.184 206 N HA 0.070 4.810 4.740 0.000 0.000 0.206 206 N C -0.022 175.518 175.510 0.050 0.000 1.151 206 N CA -0.134 52.956 53.050 0.065 0.000 0.878 206 N CB 0.480 39.008 38.487 0.068 0.000 1.014 206 N HN 0.485 nan 8.380 nan 0.000 0.512 207 K N 1.151 121.582 120.400 0.051 0.000 2.842 207 K HA 0.246 4.566 4.320 0.000 0.000 0.176 207 K C -2.150 174.474 176.600 0.040 0.000 1.080 207 K CA -1.564 54.748 56.287 0.042 0.000 0.954 207 K CB 1.883 34.407 32.500 0.041 0.000 1.203 207 K HN -0.001 nan 8.250 nan 0.000 0.611 208 P HA -0.175 nan 4.420 nan 0.000 0.231 208 P C 0.212 177.526 177.300 0.024 0.000 1.154 208 P CA 1.100 64.216 63.100 0.026 0.000 0.762 208 P CB 0.505 32.218 31.700 0.021 0.000 0.790 209 E N -0.142 120.073 120.200 0.025 0.000 2.016 209 E HA -0.076 4.274 4.350 0.000 0.000 0.190 209 E C 2.069 178.682 176.600 0.021 0.000 0.985 209 E CA 1.708 58.120 56.400 0.020 0.000 0.802 209 E CB -0.927 28.784 29.700 0.019 0.000 0.762 209 E HN 0.199 nan 8.360 nan 0.000 0.448 210 T N -1.282 113.290 114.554 0.030 0.000 2.942 210 T HA 0.109 4.459 4.350 0.000 0.000 0.265 210 T C 1.356 176.083 174.700 0.045 0.000 1.062 210 T CA 0.915 63.035 62.100 0.034 0.000 1.139 210 T CB 0.006 68.898 68.868 0.041 0.000 0.883 210 T HN 0.421 nan 8.240 nan 0.000 0.468 211 G N 1.071 109.905 108.800 0.057 0.000 2.130 211 G HA2 0.108 4.068 3.960 0.000 0.000 0.216 211 G HA3 0.108 4.068 3.960 0.000 0.000 0.216 211 G C 0.036 175.025 174.900 0.148 0.000 0.999 211 G CA -0.055 45.095 45.100 0.082 0.000 0.686 211 G HN 0.908 nan 8.290 nan 0.000 0.515 212 A N -1.532 121.364 122.820 0.127 0.000 2.486 212 A HA 0.990 5.311 4.320 0.000 0.000 0.277 212 A C -0.274 177.391 177.584 0.136 0.000 1.282 212 A CA -0.140 51.997 52.037 0.168 0.000 0.784 212 A CB 1.633 20.698 19.000 0.108 0.000 1.350 212 A HN 1.247 nan 8.150 nan 0.000 0.454 213 V N 0.219 120.216 119.914 0.139 0.000 2.769 213 V HA 0.666 4.786 4.120 0.000 0.000 0.312 213 V C -0.321 175.810 176.094 0.061 0.000 1.058 213 V CA -0.426 61.939 62.300 0.107 0.000 0.952 213 V CB 1.635 33.534 31.823 0.126 0.000 1.019 213 V HN 0.909 nan 8.190 nan 0.000 0.445 214 E N 2.795 123.025 120.200 0.049 0.000 2.274 214 E HA 0.618 4.968 4.350 0.000 0.000 0.269 214 E C -2.017 174.597 176.600 0.024 0.000 0.891 214 E CA -0.537 55.880 56.400 0.027 0.000 0.784 214 E CB 1.689 31.403 29.700 0.024 0.000 1.225 214 E HN 0.623 nan 8.360 nan 0.000 0.412 215 L N 3.379 124.608 121.223 0.010 0.000 2.381 215 L HA 0.523 4.863 4.340 0.000 0.000 0.274 215 L C -0.431 176.432 176.870 -0.011 0.000 0.988 215 L CA -0.877 53.967 54.840 0.006 0.000 0.824 215 L CB 2.007 44.070 42.059 0.008 0.000 1.263 215 L HN 0.475 nan 8.230 nan 0.000 0.410 216 E N 1.481 121.671 120.200 -0.016 0.000 2.156 216 E HA 0.305 4.655 4.350 0.000 0.000 0.279 216 E C -0.163 176.402 176.600 -0.059 0.000 0.965 216 E CA -0.539 55.842 56.400 -0.031 0.000 0.789 216 E CB 1.576 31.262 29.700 -0.022 0.000 1.098 216 E HN 0.637 nan 8.360 nan 0.000 0.397 217 S N 1.699 117.350 115.700 -0.081 0.000 3.614 217 S HA -0.123 4.347 4.470 0.000 0.000 0.360 217 S C -2.035 172.435 174.600 -0.216 0.000 1.023 217 S CA 0.414 58.531 58.200 -0.139 0.000 1.114 217 S CB -1.334 61.787 63.200 -0.131 0.000 0.907 217 S HN 0.516 nan 8.310 nan 0.000 0.470 218 P HA 0.550 nan 4.420 nan 0.000 0.279 218 P C -0.118 177.055 177.300 -0.213 0.000 1.276 218 P CA -0.601 62.412 63.100 -0.146 0.000 0.801 218 P CB 0.540 32.222 31.700 -0.030 0.000 1.127 219 F N -0.539 119.417 119.950 0.011 0.000 2.432 219 F HA 0.478 5.006 4.527 0.000 0.000 0.329 219 F C 0.739 176.546 175.800 0.012 0.000 1.076 219 F CA -0.453 57.554 58.000 0.012 0.000 1.018 219 F CB 0.902 39.909 39.000 0.012 0.000 1.201 219 F HN 0.047 nan 8.300 nan 0.000 0.489 220 I N 3.107 123.821 120.570 0.239 0.000 2.569 220 I HA 0.387 4.557 4.170 0.000 0.000 0.296 220 I C -1.432 174.748 176.117 0.105 0.000 1.028 220 I CA -1.120 60.260 61.300 0.134 0.000 1.082 220 I CB 2.088 40.149 38.000 0.101 0.000 1.264 220 I HN 0.231 nan 8.210 nan 0.000 0.429 221 L N 6.868 128.133 121.223 0.070 0.000 2.280 221 L HA 0.523 4.863 4.340 0.000 0.000 0.287 221 L C -1.085 175.804 176.870 0.032 0.000 1.023 221 L CA -0.186 54.680 54.840 0.043 0.000 0.819 221 L CB 0.961 43.039 42.059 0.031 0.000 1.212 221 L HN 0.474 nan 8.230 nan 0.000 0.420 222 L N 6.154 127.391 121.223 0.024 0.000 2.301 222 L HA 0.793 5.133 4.340 0.000 0.000 0.278 222 L C -0.273 176.599 176.870 0.004 0.000 1.022 222 L CA -0.420 54.427 54.840 0.011 0.000 0.854 222 L CB 1.163 43.228 42.059 0.010 0.000 1.226 222 L HN 0.779 nan 8.230 nan 0.000 0.429 223 A N 1.826 124.647 122.820 0.002 0.000 2.381 223 A HA 0.445 4.765 4.320 0.000 0.000 0.299 223 A C -1.057 176.526 177.584 -0.001 0.000 1.049 223 A CA -0.585 51.453 52.037 0.001 0.000 0.715 223 A CB 1.461 20.464 19.000 0.005 0.000 1.222 223 A HN 0.637 nan 8.150 nan 0.000 0.428 224 D N 2.518 122.916 120.400 -0.004 0.000 2.422 224 D HA 0.486 5.126 4.640 0.000 0.000 0.227 224 D C -0.053 176.250 176.300 0.004 0.000 1.190 224 D CA 0.411 54.409 54.000 -0.004 0.000 0.905 224 D CB -0.288 40.508 40.800 -0.008 0.000 1.034 224 D HN 0.703 nan 8.370 nan 0.000 0.507 225 K N 0.725 121.130 120.400 0.008 0.000 3.663 225 K HA 0.131 4.451 4.320 0.000 0.000 0.413 225 K C -1.407 175.204 176.600 0.018 0.000 1.089 225 K CA -1.130 55.165 56.287 0.013 0.000 0.860 225 K CB 0.251 32.757 32.500 0.011 0.000 1.492 225 K HN 0.024 nan 8.250 nan 0.000 0.517 226 K N 0.857 121.269 120.400 0.021 0.000 2.098 226 K HA 0.519 4.839 4.320 0.000 0.000 0.261 226 K C -0.501 176.114 176.600 0.025 0.000 0.987 226 K CA -0.638 55.664 56.287 0.026 0.000 0.916 226 K CB 0.892 33.408 32.500 0.026 0.000 1.039 226 K HN 0.379 nan 8.250 nan 0.000 0.455 227 I N 1.638 122.226 120.570 0.031 0.000 2.439 227 I HA 0.100 4.270 4.170 0.000 0.000 0.283 227 I C 0.144 176.282 176.117 0.035 0.000 1.023 227 I CA -0.110 61.209 61.300 0.031 0.000 1.100 227 I CB 1.923 39.943 38.000 0.034 0.000 1.238 227 I HN 0.624 nan 8.210 nan 0.000 0.445 228 S N 2.818 118.536 115.700 0.030 0.000 2.807 228 S HA 0.173 4.643 4.470 0.000 0.000 0.247 228 S C 0.715 175.331 174.600 0.026 0.000 1.078 228 S CA -0.129 58.089 58.200 0.030 0.000 0.867 228 S CB 0.287 63.502 63.200 0.025 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.905 121.618 118.700 0.022 0.000 2.399 229 N HA 0.186 4.926 4.740 0.000 0.000 0.259 229 N C 0.676 176.197 175.510 0.019 0.000 1.160 229 N CA 0.023 53.084 53.050 0.018 0.000 0.946 229 N CB 0.857 39.352 38.487 0.014 0.000 1.156 229 N HN 0.335 nan 8.380 nan 0.000 0.489 230 I N 3.255 123.838 120.570 0.021 0.000 2.423 230 I HA -0.294 3.876 4.170 0.000 0.000 0.254 230 I C 1.899 178.026 176.117 0.016 0.000 1.151 230 I CA 1.175 62.488 61.300 0.022 0.000 1.421 230 I CB 0.203 38.217 38.000 0.022 0.000 1.079 230 I HN 0.429 nan 8.210 nan 0.000 0.431 231 R N 0.827 121.335 120.500 0.012 0.000 2.119 231 R HA -0.243 4.097 4.340 0.000 0.000 0.246 231 R C 1.938 178.243 176.300 0.007 0.000 1.146 231 R CA 2.161 58.266 56.100 0.008 0.000 0.962 231 R CB -0.480 29.824 30.300 0.007 0.000 0.863 231 R HN 0.574 nan 8.270 nan 0.000 0.442 232 E N -0.194 120.011 120.200 0.009 0.000 2.265 232 E HA -0.167 4.183 4.350 0.000 0.000 0.196 232 E C 1.905 178.507 176.600 0.005 0.000 0.996 232 E CA 0.836 57.240 56.400 0.006 0.000 0.832 232 E CB 0.032 29.737 29.700 0.009 0.000 0.756 232 E HN 0.270 nan 8.360 nan 0.000 0.491 233 M N 0.196 119.801 119.600 0.008 0.000 2.115 233 M HA -0.050 4.431 4.480 0.000 0.000 0.261 233 M C 2.398 178.698 176.300 0.001 0.000 1.079 233 M CA 1.086 56.391 55.300 0.008 0.000 1.143 233 M CB -1.036 31.574 32.600 0.018 0.000 1.332 233 M HN 0.140 nan 8.290 nan 0.000 0.421 234 L N 0.621 121.846 121.223 0.003 0.000 2.143 234 L HA -0.283 4.057 4.340 0.000 0.000 0.231 234 L C -0.443 176.421 176.870 -0.010 0.000 1.106 234 L CA 2.070 56.910 54.840 -0.001 0.000 0.827 234 L CB -2.853 39.206 42.059 0.000 0.000 0.915 234 L HN 0.219 nan 8.230 nan 0.000 0.448 235 P HA -0.110 nan 4.420 nan 0.000 0.226 235 P C 1.370 178.651 177.300 -0.032 0.000 1.146 235 P CA 1.369 64.458 63.100 -0.019 0.000 0.773 235 P CB 0.207 31.897 31.700 -0.016 0.000 0.772 236 V N -1.360 118.535 119.914 -0.033 0.000 3.371 236 V HA 0.072 4.192 4.120 0.000 0.000 0.246 236 V C 2.442 178.506 176.094 -0.051 0.000 1.303 236 V CA 0.226 62.494 62.300 -0.054 0.000 1.156 236 V CB -0.484 31.310 31.823 -0.050 0.000 0.929 236 V HN -0.043 nan 8.190 nan 0.000 0.459 237 L N 0.276 121.485 121.223 -0.023 0.000 2.362 237 L HA -0.069 4.271 4.340 0.000 0.000 0.219 237 L C 2.227 179.091 176.870 -0.010 0.000 1.134 237 L CA 1.476 56.312 54.840 -0.008 0.000 0.807 237 L CB -0.174 41.891 42.059 0.009 0.000 0.927 237 L HN 0.467 nan 8.230 nan 0.000 0.447 238 E N -0.474 119.714 120.200 -0.020 0.000 2.251 238 E HA 0.038 4.388 4.350 0.000 0.000 0.194 238 E C 2.125 178.706 176.600 -0.031 0.000 0.964 238 E CA 0.621 57.011 56.400 -0.017 0.000 0.868 238 E CB 0.139 29.831 29.700 -0.013 0.000 0.828 238 E HN 0.388 nan 8.360 nan 0.000 0.481 239 A N 0.960 123.746 122.820 -0.057 0.000 2.168 239 A HA -0.018 4.302 4.320 0.000 0.000 0.215 239 A C 1.984 179.495 177.584 -0.122 0.000 1.152 239 A CA 0.647 52.633 52.037 -0.085 0.000 0.716 239 A CB 0.095 19.029 19.000 -0.109 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.262 118.592 119.914 -0.100 0.000 3.621 240 V HA 0.141 4.261 4.120 0.000 0.000 0.285 240 V C 2.321 178.427 176.094 0.020 0.000 1.346 240 V CA 0.833 63.084 62.300 -0.081 0.000 1.104 240 V CB 0.039 31.818 31.823 -0.074 0.000 0.913 240 V HN 0.531 nan 8.190 nan 0.000 0.432 241 A N -0.271 122.555 122.820 0.011 0.000 1.975 241 A HA 0.081 4.401 4.320 0.000 0.000 0.215 241 A C 1.442 179.049 177.584 0.037 0.000 1.170 241 A CA 0.716 52.770 52.037 0.029 0.000 0.656 241 A CB 0.023 19.034 19.000 0.017 0.000 0.821 241 A HN 0.454 nan 8.150 nan 0.000 0.449 242 K N -2.159 118.256 120.400 0.026 0.000 2.118 242 K HA 0.434 4.754 4.320 0.000 0.000 0.240 242 K C 1.071 177.715 176.600 0.073 0.000 1.035 242 K CA 0.299 56.607 56.287 0.035 0.000 0.899 242 K CB 0.326 32.836 32.500 0.016 0.000 1.085 242 K HN 0.594 nan 8.250 nan 0.000 0.498 243 A N 0.294 123.163 122.820 0.082 0.000 4.115 243 A HA -0.241 4.079 4.320 0.000 0.000 0.268 243 A C 1.204 178.862 177.584 0.124 0.000 0.917 243 A CA 1.803 53.916 52.037 0.127 0.000 1.090 243 A CB -2.443 16.695 19.000 0.230 0.000 1.067 243 A HN 1.390 nan 8.150 nan 0.000 0.828 244 G N -1.240 107.623 108.800 0.104 0.000 2.321 244 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 244 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 244 G C -0.015 174.941 174.900 0.093 0.000 1.018 244 G CA 1.523 46.674 45.100 0.085 0.000 0.855 244 G HN 1.164 nan 8.290 nan 0.000 0.507 245 K N 0.694 121.187 120.400 0.156 0.000 2.203 245 K HA 0.523 4.843 4.320 0.000 0.000 0.251 245 K C -2.018 174.685 176.600 0.171 0.000 0.944 245 K CA -1.998 54.362 56.287 0.122 0.000 0.829 245 K CB 2.358 34.880 32.500 0.035 0.000 1.125 245 K HN 0.068 nan 8.250 nan 0.000 0.430 246 P HA 0.123 nan 4.420 nan 0.000 0.275 246 P C -1.131 176.262 177.300 0.155 0.000 1.266 246 P CA -0.523 62.642 63.100 0.110 0.000 0.793 246 P CB 0.652 32.392 31.700 0.067 0.000 1.074 247 L N 0.332 121.630 121.223 0.125 0.000 2.401 247 L HA 0.566 4.906 4.340 0.000 0.000 0.266 247 L C -1.418 175.492 176.870 0.066 0.000 0.991 247 L CA -1.044 53.875 54.840 0.131 0.000 0.818 247 L CB 1.696 43.827 42.059 0.120 0.000 1.321 247 L HN 0.176 nan 8.230 nan 0.000 0.413 248 L N 5.103 126.365 121.223 0.065 0.000 2.322 248 L HA 0.663 5.003 4.340 0.000 0.000 0.281 248 L C -1.222 175.664 176.870 0.028 0.000 1.014 248 L CA -0.233 54.620 54.840 0.022 0.000 0.815 248 L CB 1.446 43.525 42.059 0.034 0.000 1.247 248 L HN 0.428 nan 8.230 nan 0.000 0.421 249 I N 6.791 127.359 120.570 -0.004 0.000 2.362 249 I HA 0.381 4.551 4.170 0.000 0.000 0.289 249 I C -0.392 175.740 176.117 0.026 0.000 0.994 249 I CA -0.285 61.022 61.300 0.012 0.000 1.158 249 I CB 1.242 39.245 38.000 0.005 0.000 1.315 249 I HN 0.535 nan 8.210 nan 0.000 0.451 250 I N 5.732 126.323 120.570 0.035 0.000 2.448 250 I HA 0.674 4.844 4.170 0.000 0.000 0.281 250 I C -0.033 176.090 176.117 0.010 0.000 1.027 250 I CA -0.237 61.082 61.300 0.031 0.000 1.111 250 I CB 1.769 39.789 38.000 0.034 0.000 1.236 250 I HN 0.708 nan 8.210 nan 0.000 0.452 251 A N 4.325 127.151 122.820 0.011 0.000 2.588 251 A HA 0.426 4.746 4.320 0.000 0.000 0.290 251 A C 0.623 178.213 177.584 0.011 0.000 1.136 251 A CA -0.539 51.502 52.037 0.008 0.000 0.681 251 A CB 1.402 20.413 19.000 0.017 0.000 1.282 251 A HN 0.710 nan 8.150 nan 0.000 0.421 252 E N -0.582 119.626 120.200 0.012 0.000 2.147 252 E HA -0.153 4.197 4.350 0.000 0.000 0.199 252 E C 0.120 176.738 176.600 0.031 0.000 1.005 252 E CA 2.127 58.539 56.400 0.021 0.000 0.810 252 E CB 0.072 29.786 29.700 0.023 0.000 0.736 252 E HN 0.640 nan 8.360 nan 0.000 0.460 253 D N -3.108 117.313 120.400 0.034 0.000 2.940 253 D HA 0.113 4.753 4.640 0.000 0.000 0.304 253 D C -2.080 174.249 176.300 0.049 0.000 1.255 253 D CA -0.370 53.657 54.000 0.045 0.000 0.734 253 D CB 1.013 41.839 40.800 0.044 0.000 1.261 253 D HN -0.134 nan 8.370 nan 0.000 0.436 254 V N 1.512 121.462 119.914 0.062 0.000 2.610 254 V HA 0.427 4.547 4.120 0.000 0.000 0.298 254 V C -0.559 175.578 176.094 0.071 0.000 1.067 254 V CA -0.683 61.657 62.300 0.067 0.000 0.894 254 V CB 1.596 33.470 31.823 0.085 0.000 1.015 254 V HN 0.445 nan 8.190 nan 0.000 0.432 255 E N 2.394 122.628 120.200 0.057 0.000 2.250 255 E HA 0.467 4.817 4.350 0.000 0.000 0.269 255 E C 1.418 178.049 176.600 0.051 0.000 1.018 255 E CA -0.149 56.282 56.400 0.052 0.000 0.873 255 E CB 1.637 31.361 29.700 0.040 0.000 1.134 255 E HN 0.775 nan 8.360 nan 0.000 0.403 256 G N 1.623 110.451 108.800 0.046 0.000 3.437 256 G HA2 -0.419 3.541 3.960 0.000 0.000 0.238 256 G HA3 -0.419 3.541 3.960 0.000 0.000 0.238 256 G C 1.221 176.142 174.900 0.035 0.000 1.054 256 G CA 1.669 46.793 45.100 0.040 0.000 0.704 256 G HN 0.541 nan 8.290 nan 0.000 0.713 257 E N 0.718 120.938 120.200 0.034 0.000 2.002 257 E HA 0.138 4.488 4.350 0.000 0.000 0.196 257 E C 2.937 179.559 176.600 0.035 0.000 0.974 257 E CA 0.956 57.373 56.400 0.029 0.000 0.853 257 E CB -0.858 28.858 29.700 0.025 0.000 0.808 257 E HN 0.329 nan 8.360 nan 0.000 0.492 258 A N 1.018 123.862 122.820 0.041 0.000 2.234 258 A HA -0.142 4.178 4.320 0.000 0.000 0.216 258 A C 2.073 179.700 177.584 0.072 0.000 1.167 258 A CA 1.136 53.203 52.037 0.050 0.000 0.698 258 A CB -0.465 18.564 19.000 0.048 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.591 120.678 121.223 0.076 0.000 2.056 259 L HA 0.206 4.546 4.340 0.000 0.000 0.202 259 L C 2.508 179.425 176.870 0.078 0.000 1.086 259 L CA 2.114 57.019 54.840 0.108 0.000 0.758 259 L CB -1.005 41.117 42.059 0.105 0.000 0.912 259 L HN 0.224 nan 8.230 nan 0.000 0.446 260 A N -1.672 121.174 122.820 0.044 0.000 2.234 260 A HA -0.129 4.191 4.320 0.000 0.000 0.216 260 A C 2.051 179.632 177.584 -0.004 0.000 1.167 260 A CA 1.871 53.913 52.037 0.009 0.000 0.698 260 A CB -1.063 17.941 19.000 0.006 0.000 0.779 260 A HN 0.599 nan 8.150 nan 0.000 0.475 261 T N -0.112 114.454 114.554 0.021 0.000 2.814 261 T HA 0.057 4.407 4.350 0.000 0.000 0.254 261 T C 1.756 176.471 174.700 0.026 0.000 1.037 261 T CA 1.155 63.265 62.100 0.018 0.000 1.143 261 T CB -0.235 68.651 68.868 0.030 0.000 0.866 261 T HN 0.411 nan 8.240 nan 0.000 0.431 262 L N 1.102 122.366 121.223 0.069 0.000 2.156 262 L HA 0.003 4.343 4.340 0.000 0.000 0.208 262 L C 2.529 179.433 176.870 0.056 0.000 1.095 262 L CA 0.602 55.511 54.840 0.114 0.000 0.770 262 L CB -0.720 41.473 42.059 0.224 0.000 0.914 262 L HN 0.113 nan 8.230 nan 0.000 0.439 263 V N -0.425 119.463 119.914 -0.043 0.000 2.688 263 V HA -0.209 3.911 4.120 0.000 0.000 0.256 263 V C 2.140 178.108 176.094 -0.210 0.000 1.084 263 V CA 1.300 63.450 62.300 -0.250 0.000 1.103 263 V CB -0.179 31.518 31.823 -0.211 0.000 0.688 263 V HN 0.267 nan 8.190 nan 0.000 0.480 264 V N -0.993 118.850 119.914 -0.118 0.000 3.048 264 V HA -0.013 4.107 4.120 0.000 0.000 0.241 264 V C 1.912 177.969 176.094 -0.062 0.000 1.129 264 V CA 1.106 63.338 62.300 -0.113 0.000 1.128 264 V CB -0.476 31.292 31.823 -0.092 0.000 0.849 264 V HN 0.498 nan 8.190 nan 0.000 0.475 265 N N 0.980 119.667 118.700 -0.021 0.000 2.084 265 N HA -0.169 4.571 4.740 0.000 0.000 0.190 265 N C 1.773 177.293 175.510 0.016 0.000 1.030 265 N CA 1.899 54.951 53.050 0.004 0.000 0.849 265 N CB -0.045 38.458 38.487 0.025 0.000 1.012 265 N HN 0.588 nan 8.380 nan 0.000 0.423 266 T N -1.663 112.914 114.554 0.039 0.000 3.194 266 T HA 0.072 4.422 4.350 0.000 0.000 0.251 266 T C 1.400 176.115 174.700 0.025 0.000 1.132 266 T CA 0.125 62.262 62.100 0.062 0.000 1.028 266 T CB 0.106 69.058 68.868 0.140 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.660 120.246 119.600 -0.024 0.000 2.447 267 M HA 0.394 4.874 4.480 0.000 0.000 0.266 267 M C 2.149 178.425 176.300 -0.040 0.000 1.120 267 M CA 1.040 56.304 55.300 -0.060 0.000 1.166 267 M CB 0.115 32.636 32.600 -0.132 0.000 1.349 267 M HN 0.060 nan 8.290 nan 0.000 0.463 268 R N -0.540 119.941 120.500 -0.030 0.000 2.297 268 R HA 0.294 4.634 4.340 0.000 0.000 0.197 268 R C 0.884 177.181 176.300 -0.005 0.000 0.943 268 R CA 0.711 56.798 56.100 -0.021 0.000 1.038 268 R CB 0.087 30.374 30.300 -0.021 0.000 0.957 268 R HN 0.603 nan 8.270 nan 0.000 0.484 269 G N 1.099 109.902 108.800 0.006 0.000 2.163 269 G HA2 -0.214 3.746 3.960 0.000 0.000 0.213 269 G HA3 -0.214 3.746 3.960 0.000 0.000 0.213 269 G C 0.127 175.041 174.900 0.023 0.000 0.991 269 G CA -0.532 44.579 45.100 0.017 0.000 0.653 269 G HN 0.209 nan 8.290 nan 0.000 0.518 270 I N 1.953 122.536 120.570 0.021 0.000 2.260 270 I HA 0.384 4.555 4.170 0.000 0.000 0.297 270 I C 0.823 176.964 176.117 0.039 0.000 1.143 270 I CA -0.747 60.568 61.300 0.025 0.000 1.271 270 I CB 0.593 38.603 38.000 0.017 0.000 1.461 270 I HN 0.100 nan 8.210 nan 0.000 0.530 271 V N 4.687 124.628 119.914 0.045 0.000 3.814 271 V HA -0.241 3.879 4.120 0.000 0.000 0.480 271 V C 0.183 176.323 176.094 0.076 0.000 0.682 271 V CA 0.427 62.763 62.300 0.060 0.000 1.959 271 V CB -1.488 30.369 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 3.993 124.442 120.400 0.082 0.000 2.368 272 K HA 0.699 5.019 4.320 0.000 0.000 0.282 272 K C -0.173 176.496 176.600 0.114 0.000 1.035 272 K CA -0.131 56.219 56.287 0.105 0.000 0.973 272 K CB 1.354 33.910 32.500 0.094 0.000 0.957 272 K HN 0.530 nan 8.250 nan 0.000 0.474 273 V N 0.623 120.629 119.914 0.154 0.000 3.188 273 V HA 0.867 4.987 4.120 0.000 0.000 0.305 273 V C -1.163 174.957 176.094 0.043 0.000 1.232 273 V CA -1.054 61.309 62.300 0.105 0.000 1.043 273 V CB 2.249 34.138 31.823 0.110 0.000 1.068 273 V HN 0.824 nan 8.190 nan 0.000 0.439 274 A N 1.300 123.990 122.820 -0.217 0.000 2.594 274 A HA 1.041 5.361 4.320 0.000 0.000 0.295 274 A C -0.919 176.368 177.584 -0.495 0.000 1.071 274 A CA -0.052 51.499 52.037 -0.811 0.000 0.685 274 A CB 1.965 20.609 19.000 -0.594 0.000 1.285 274 A HN 1.967 nan 8.150 nan 0.000 0.405 275 A N 0.130 122.597 122.820 -0.588 0.000 2.498 275 A HA 0.929 5.249 4.320 0.000 0.000 0.298 275 A C -0.677 176.859 177.584 -0.081 0.000 1.075 275 A CA -0.091 51.833 52.037 -0.189 0.000 0.714 275 A CB 1.567 20.531 19.000 -0.060 0.000 1.299 275 A HN 2.363 nan 8.150 nan 0.000 0.407 276 V N -1.381 118.544 119.914 0.019 0.000 3.048 276 V HA 0.555 4.675 4.120 0.000 0.000 0.303 276 V C -0.603 175.548 176.094 0.095 0.000 1.214 276 V CA -1.339 61.012 62.300 0.085 0.000 0.984 276 V CB 1.321 33.222 31.823 0.130 0.000 1.054 276 V HN 0.911 nan 8.190 nan 0.000 0.430 277 K N 2.217 122.673 120.400 0.093 0.000 2.469 277 K HA 0.504 4.824 4.320 0.000 0.000 0.274 277 K C 0.800 177.420 176.600 0.033 0.000 0.983 277 K CA 0.521 56.847 56.287 0.064 0.000 0.974 277 K CB 0.741 33.280 32.500 0.065 0.000 0.913 277 K HN 1.149 nan 8.250 nan 0.000 0.493 278 A N 4.234 127.042 122.820 -0.020 0.000 2.364 278 A HA 0.173 4.493 4.320 0.000 0.000 0.258 278 A C -2.016 175.469 177.584 -0.165 0.000 1.131 278 A CA -0.735 51.228 52.037 -0.123 0.000 0.800 278 A CB -0.501 18.445 19.000 -0.090 0.000 1.086 278 A HN 0.547 nan 8.150 nan 0.000 0.508 279 P HA 0.402 nan 4.420 nan 0.000 0.284 279 P C 0.702 177.966 177.300 -0.061 0.000 1.253 279 P CA 1.095 64.053 63.100 -0.235 0.000 0.800 279 P CB 0.858 32.313 31.700 -0.407 0.000 0.961 280 G N 2.778 111.604 108.800 0.043 0.000 2.582 280 G HA2 -0.170 3.790 3.960 0.000 0.000 0.300 280 G HA3 -0.170 3.790 3.960 0.000 0.000 0.300 280 G C -0.499 174.561 174.900 0.267 0.000 1.300 280 G CA 0.757 45.952 45.100 0.158 0.000 0.959 280 G HN 0.769 nan 8.290 nan 0.000 0.548 281 F N -3.427 116.522 119.950 -0.002 0.000 2.831 281 F HA 0.731 5.258 4.527 0.000 0.000 0.318 281 F C 0.936 176.742 175.800 0.010 0.000 1.174 281 F CA 0.360 58.361 58.000 0.003 0.000 0.918 281 F CB 0.706 39.714 39.000 0.013 0.000 1.364 281 F HN 2.438 nan 8.300 nan 0.000 0.475 282 G N 0.967 109.771 108.800 0.007 0.000 2.527 282 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 282 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 282 G C 0.162 175.004 174.900 -0.098 0.000 1.175 282 G CA 0.514 45.552 45.100 -0.103 0.000 0.962 282 G HN 0.906 nan 8.290 nan 0.000 0.560 283 D N 0.967 121.291 120.400 -0.125 0.000 2.271 283 D HA -0.010 4.630 4.640 0.000 0.000 0.206 283 D C 2.539 178.779 176.300 -0.099 0.000 0.967 283 D CA 1.175 55.126 54.000 -0.083 0.000 0.867 283 D CB -0.023 40.740 40.800 -0.062 0.000 0.960 283 D HN 0.635 nan 8.370 nan 0.000 0.509 284 R N 1.140 121.550 120.500 -0.150 0.000 2.276 284 R HA 0.065 4.405 4.340 0.000 0.000 0.203 284 R C 2.095 178.323 176.300 -0.119 0.000 1.017 284 R CA 0.365 56.384 56.100 -0.136 0.000 1.010 284 R CB -0.237 29.962 30.300 -0.168 0.000 0.900 284 R HN 0.005 nan 8.270 nan 0.000 0.469 285 R N 2.117 122.548 120.500 -0.115 0.000 2.066 285 R HA -0.064 4.276 4.340 0.000 0.000 0.232 285 R C 1.238 177.497 176.300 -0.069 0.000 1.131 285 R CA 1.549 57.603 56.100 -0.077 0.000 0.955 285 R CB -0.048 30.234 30.300 -0.031 0.000 0.851 285 R HN 0.226 nan 8.270 nan 0.000 0.432 286 K N -0.099 120.267 120.400 -0.056 0.000 2.442 286 K HA -0.021 4.299 4.320 0.000 0.000 0.198 286 K C 1.704 178.275 176.600 -0.049 0.000 1.042 286 K CA 0.907 57.167 56.287 -0.045 0.000 0.958 286 K CB 0.172 32.653 32.500 -0.032 0.000 0.766 286 K HN 0.268 nan 8.250 nan 0.000 0.474 287 A N 0.948 123.732 122.820 -0.059 0.000 1.909 287 A HA 0.058 4.378 4.320 0.000 0.000 0.209 287 A C 2.050 179.597 177.584 -0.062 0.000 1.247 287 A CA 0.278 52.282 52.037 -0.055 0.000 0.660 287 A CB -0.226 18.740 19.000 -0.057 0.000 0.910 287 A HN 0.049 nan 8.150 nan 0.000 0.465 288 M N -0.372 119.181 119.600 -0.079 0.000 2.082 288 M HA -0.185 4.295 4.480 0.000 0.000 0.258 288 M C 2.253 178.492 176.300 -0.102 0.000 1.069 288 M CA 1.857 57.102 55.300 -0.091 0.000 1.102 288 M CB -0.492 32.038 32.600 -0.116 0.000 1.336 288 M HN 0.535 nan 8.290 nan 0.000 0.404 289 L N 0.179 121.335 121.223 -0.111 0.000 2.127 289 L HA -0.280 4.060 4.340 0.000 0.000 0.211 289 L C 2.486 179.318 176.870 -0.064 0.000 1.089 289 L CA 1.559 56.334 54.840 -0.107 0.000 0.757 289 L CB -0.261 41.744 42.059 -0.091 0.000 0.899 289 L HN 0.316 nan 8.230 nan 0.000 0.434 290 Q N 0.055 119.825 119.800 -0.050 0.000 2.167 290 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 290 Q C 1.668 177.653 176.000 -0.024 0.000 0.970 290 Q CA 2.006 57.790 55.803 -0.032 0.000 0.855 290 Q CB -0.180 28.541 28.738 -0.028 0.000 0.911 290 Q HN 0.544 nan 8.270 nan 0.000 0.438 291 D N 0.183 120.565 120.400 -0.030 0.000 2.084 291 D HA -0.162 4.479 4.640 0.000 0.000 0.194 291 D C 1.903 178.201 176.300 -0.004 0.000 0.990 291 D CA 1.426 55.416 54.000 -0.017 0.000 0.826 291 D CB -0.293 40.495 40.800 -0.019 0.000 0.971 291 D HN 0.358 nan 8.370 nan 0.000 0.453 292 I N 1.356 121.920 120.570 -0.010 0.000 2.300 292 I HA -0.323 3.847 4.170 0.000 0.000 0.252 292 I C 2.447 178.576 176.117 0.020 0.000 1.119 292 I CA 1.086 62.395 61.300 0.015 0.000 1.384 292 I CB -0.212 37.786 38.000 -0.003 0.000 1.062 292 I HN -0.056 nan 8.210 nan 0.000 0.426 293 A N 0.424 123.247 122.820 0.006 0.000 1.855 293 A HA -0.184 4.136 4.320 0.000 0.000 0.215 293 A C 2.376 179.969 177.584 0.015 0.000 1.191 293 A CA 2.344 54.388 52.037 0.012 0.000 0.613 293 A CB -1.102 17.901 19.000 0.004 0.000 0.829 293 A HN 0.367 nan 8.150 nan 0.000 0.442 294 T N 0.721 115.280 114.554 0.009 0.000 2.720 294 T HA -0.132 4.218 4.350 0.000 0.000 0.268 294 T C 1.825 176.533 174.700 0.013 0.000 1.037 294 T CA 1.285 63.390 62.100 0.009 0.000 1.144 294 T CB -0.348 68.522 68.868 0.003 0.000 0.864 294 T HN 0.295 nan 8.240 nan 0.000 0.444 295 L N 2.175 123.408 121.223 0.016 0.000 2.131 295 L HA -0.049 4.291 4.340 0.000 0.000 0.210 295 L C 1.831 178.715 176.870 0.024 0.000 1.092 295 L CA 2.146 56.999 54.840 0.021 0.000 0.759 295 L CB -1.225 40.851 42.059 0.029 0.000 0.903 295 L HN 0.457 nan 8.230 nan 0.000 0.435 296 T N -3.799 110.772 114.554 0.029 0.000 3.266 296 T HA 0.366 4.716 4.350 0.000 0.000 0.278 296 T C 1.031 175.753 174.700 0.037 0.000 1.010 296 T CA 0.125 62.245 62.100 0.033 0.000 0.909 296 T CB -0.314 68.581 68.868 0.045 0.000 1.122 296 T HN 0.515 nan 8.240 nan 0.000 0.536 297 G N 0.191 109.009 108.800 0.030 0.000 2.393 297 G HA2 0.138 4.098 3.960 0.000 0.000 0.299 297 G HA3 0.138 4.098 3.960 0.000 0.000 0.299 297 G C 0.383 175.308 174.900 0.042 0.000 0.990 297 G CA 0.008 45.127 45.100 0.032 0.000 1.118 297 G HN 1.143 nan 8.290 nan 0.000 0.513 298 G N -1.556 107.266 108.800 0.037 0.000 3.166 298 G HA2 0.924 4.884 3.960 0.000 0.000 0.267 298 G HA3 0.924 4.884 3.960 0.000 0.000 0.267 298 G C -0.661 174.253 174.900 0.023 0.000 1.256 298 G CA 0.307 45.430 45.100 0.038 0.000 0.859 298 G HN 0.842 nan 8.290 nan 0.000 0.590 299 T N -0.466 114.099 114.554 0.018 0.000 2.916 299 T HA 0.521 4.871 4.350 0.000 0.000 0.305 299 T C -0.656 174.048 174.700 0.005 0.000 1.119 299 T CA -0.367 61.738 62.100 0.009 0.000 1.008 299 T CB 1.963 70.835 68.868 0.006 0.000 1.129 299 T HN 0.424 nan 8.240 nan 0.000 0.480 300 V N 2.845 122.759 119.914 -0.000 0.000 2.583 300 V HA 0.389 4.509 4.120 0.000 0.000 0.287 300 V C 0.012 176.104 176.094 -0.004 0.000 1.051 300 V CA -0.453 61.844 62.300 -0.004 0.000 1.010 300 V CB 0.693 32.510 31.823 -0.010 0.000 0.988 300 V HN 0.724 nan 8.190 nan 0.000 0.478 301 I N 5.062 125.630 120.570 -0.003 0.000 2.412 301 I HA 0.325 4.495 4.170 0.000 0.000 0.279 301 I C 0.321 176.436 176.117 -0.002 0.000 1.063 301 I CA 0.068 61.366 61.300 -0.002 0.000 1.193 301 I CB 0.878 38.878 38.000 -0.001 0.000 1.370 301 I HN 0.724 nan 8.210 nan 0.000 0.479 302 S N 2.696 118.394 115.700 -0.003 0.000 2.621 302 S HA 0.453 4.923 4.470 0.000 0.000 0.302 302 S C 0.464 175.064 174.600 -0.001 0.000 1.093 302 S CA -0.831 57.368 58.200 -0.002 0.000 1.017 302 S CB 2.146 65.344 63.200 -0.004 0.000 1.077 302 S HN 0.551 nan 8.310 nan 0.000 0.517 303 E N 0.325 120.526 120.200 0.001 0.000 2.442 303 E HA -0.016 4.334 4.350 0.000 0.000 0.195 303 E C 1.075 177.676 176.600 0.001 0.000 1.030 303 E CA 0.314 56.715 56.400 0.002 0.000 0.869 303 E CB -0.024 29.678 29.700 0.004 0.000 0.857 303 E HN 0.745 nan 8.360 nan 0.000 0.505 304 E N 0.462 120.662 120.200 0.000 0.000 2.338 304 E HA -0.092 4.258 4.350 0.000 0.000 0.197 304 E C 1.423 178.023 176.600 -0.001 0.000 1.007 304 E CA 0.691 57.090 56.400 -0.000 0.000 0.849 304 E CB 0.152 29.851 29.700 -0.001 0.000 0.774 304 E HN 0.341 nan 8.360 nan 0.000 0.506 305 I N -0.920 119.649 120.570 -0.001 0.000 4.154 305 I HA 0.191 4.361 4.170 0.000 0.000 0.334 305 I C 0.876 176.993 176.117 -0.001 0.000 1.371 305 I CA 0.030 61.329 61.300 -0.002 0.000 1.110 305 I CB 0.997 38.995 38.000 -0.003 0.000 1.085 305 I HN 0.097 nan 8.210 nan 0.000 0.398 306 G N 2.156 110.956 108.800 -0.001 0.000 2.165 306 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 306 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 306 G C -0.015 174.885 174.900 -0.001 0.000 1.035 306 G CA -0.345 44.755 45.100 -0.000 0.000 0.744 306 G HN 0.238 nan 8.290 nan 0.000 0.501 307 M N 0.302 119.902 119.600 -0.001 0.000 2.300 307 M HA 0.519 4.999 4.480 0.000 0.000 0.348 307 M C 0.207 176.507 176.300 -0.001 0.000 1.151 307 M CA -0.216 55.083 55.300 -0.002 0.000 1.046 307 M CB 1.467 34.066 32.600 -0.002 0.000 1.647 307 M HN 0.219 nan 8.290 nan 0.000 0.451 308 E N 2.081 122.280 120.200 -0.002 0.000 2.227 308 E HA 0.326 4.676 4.350 0.000 0.000 0.268 308 E C 0.213 176.811 176.600 -0.003 0.000 0.907 308 E CA -0.557 55.842 56.400 -0.002 0.000 0.786 308 E CB 2.231 31.930 29.700 -0.002 0.000 1.191 308 E HN 0.683 nan 8.360 nan 0.000 0.411 309 L N 1.621 122.843 121.223 -0.002 0.000 2.456 309 L HA -0.144 4.196 4.340 0.000 0.000 0.224 309 L C 1.439 178.305 176.870 -0.008 0.000 1.148 309 L CA 0.899 55.736 54.840 -0.004 0.000 0.825 309 L CB -0.205 41.855 42.059 0.000 0.000 0.937 309 L HN 0.521 nan 8.230 nan 0.000 0.450 310 E N 0.381 120.577 120.200 -0.007 0.000 2.158 310 E HA -0.061 4.289 4.350 0.000 0.000 0.191 310 E C 0.647 177.240 176.600 -0.012 0.000 0.982 310 E CA 0.815 57.210 56.400 -0.009 0.000 0.823 310 E CB 0.121 29.818 29.700 -0.006 0.000 0.766 310 E HN 0.265 nan 8.360 nan 0.000 0.468 311 K N 0.705 121.098 120.400 -0.011 0.000 2.765 311 K HA 0.523 4.843 4.320 0.000 0.000 0.246 311 K C -0.919 175.672 176.600 -0.015 0.000 1.254 311 K CA -0.236 56.043 56.287 -0.012 0.000 1.219 311 K CB 0.971 33.465 32.500 -0.009 0.000 1.747 311 K HN -0.053 nan 8.250 nan 0.000 0.372 312 A N 1.118 123.924 122.820 -0.022 0.000 2.442 312 A HA 0.355 4.675 4.320 0.000 0.000 0.284 312 A C 0.229 177.787 177.584 -0.044 0.000 1.058 312 A CA -0.757 51.263 52.037 -0.028 0.000 0.738 312 A CB 0.732 19.716 19.000 -0.026 0.000 1.242 312 A HN 0.375 nan 8.150 nan 0.000 0.421 313 T N 0.066 114.592 114.554 -0.046 0.000 3.018 313 T HA 0.475 4.825 4.350 0.000 0.000 0.338 313 T C 1.069 175.706 174.700 -0.106 0.000 1.208 313 T CA -0.148 61.913 62.100 -0.066 0.000 0.963 313 T CB 0.033 68.873 68.868 -0.047 0.000 1.697 313 T HN 0.380 nan 8.240 nan 0.000 0.560 314 L N -0.023 121.120 121.223 -0.134 0.000 2.567 314 L HA 0.275 4.615 4.340 0.000 0.000 0.225 314 L C 2.750 179.561 176.870 -0.097 0.000 1.119 314 L CA 0.479 55.181 54.840 -0.230 0.000 0.871 314 L CB -0.347 41.525 42.059 -0.311 0.000 1.036 314 L HN 0.794 nan 8.230 nan 0.000 0.459 315 E N 0.519 120.696 120.200 -0.038 0.000 2.170 315 E HA -0.163 4.187 4.350 0.000 0.000 0.191 315 E C 0.953 177.563 176.600 0.017 0.000 0.981 315 E CA 0.720 57.126 56.400 0.010 0.000 0.830 315 E CB 0.340 30.044 29.700 0.006 0.000 0.775 315 E HN 0.390 nan 8.360 nan 0.000 0.470 316 D N 0.394 120.792 120.400 -0.004 0.000 2.363 316 D HA -0.007 4.633 4.640 0.000 0.000 0.226 316 D C -0.197 176.112 176.300 0.016 0.000 1.020 316 D CA 0.323 54.325 54.000 0.004 0.000 0.892 316 D CB 0.235 41.030 40.800 -0.008 0.000 0.900 316 D HN 0.117 nan 8.370 nan 0.000 0.531 317 L N 0.327 121.565 121.223 0.025 0.000 2.343 317 L HA 0.394 4.734 4.340 0.000 0.000 0.275 317 L C 1.292 178.243 176.870 0.135 0.000 1.056 317 L CA -0.517 54.364 54.840 0.068 0.000 0.804 317 L CB 1.403 43.483 42.059 0.036 0.000 1.203 317 L HN -0.177 nan 8.230 nan 0.000 0.440 318 G N 1.060 109.937 108.800 0.128 0.000 2.599 318 G HA2 0.483 4.443 3.960 0.000 0.000 0.264 318 G HA3 0.483 4.443 3.960 0.000 0.000 0.264 318 G C -0.995 173.994 174.900 0.150 0.000 1.200 318 G CA -0.167 45.001 45.100 0.113 0.000 0.896 318 G HN 0.600 nan 8.290 nan 0.000 0.536 319 Q N -1.008 118.838 119.800 0.076 0.000 2.403 319 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 319 Q C -1.128 174.855 176.000 -0.028 0.000 0.991 319 Q CA -0.718 55.086 55.803 0.002 0.000 0.906 319 Q CB 1.817 30.535 28.738 -0.033 0.000 1.422 319 Q HN 0.978 nan 8.270 nan 0.000 0.400 320 A N 2.566 125.351 122.820 -0.058 0.000 2.524 320 A HA 0.596 4.916 4.320 0.000 0.000 0.286 320 A C -0.825 176.717 177.584 -0.070 0.000 1.203 320 A CA -0.648 51.361 52.037 -0.046 0.000 0.736 320 A CB 1.598 20.585 19.000 -0.021 0.000 1.322 320 A HN 0.756 nan 8.150 nan 0.000 0.424 321 K N -0.509 119.860 120.400 -0.052 0.000 2.387 321 K HA 0.308 4.628 4.320 0.000 0.000 0.198 321 K C -0.019 176.554 176.600 -0.044 0.000 1.022 321 K CA 0.347 56.602 56.287 -0.054 0.000 1.128 321 K CB 0.335 32.810 32.500 -0.041 0.000 0.853 321 K HN 0.514 nan 8.250 nan 0.000 0.523 322 R N -0.031 120.445 120.500 -0.040 0.000 4.584 322 R HA 0.034 4.374 4.340 0.000 0.000 0.251 322 R C -2.182 174.100 176.300 -0.030 0.000 0.957 322 R CA -0.474 55.606 56.100 -0.032 0.000 1.195 322 R CB 0.719 31.003 30.300 -0.027 0.000 1.233 322 R HN -0.013 nan 8.270 nan 0.000 0.630 323 V N 0.256 120.153 119.914 -0.028 0.000 2.932 323 V HA 0.888 5.008 4.120 0.000 0.000 0.307 323 V C -1.235 174.839 176.094 -0.034 0.000 1.147 323 V CA -0.719 61.559 62.300 -0.037 0.000 0.951 323 V CB 2.210 34.014 31.823 -0.032 0.000 1.031 323 V HN 0.424 nan 8.190 nan 0.000 0.426 324 V N 4.588 124.471 119.914 -0.053 0.000 2.864 324 V HA 0.700 4.820 4.120 0.000 0.000 0.314 324 V C -0.364 175.691 176.094 -0.065 0.000 1.073 324 V CA -0.499 61.777 62.300 -0.039 0.000 0.956 324 V CB 1.970 33.772 31.823 -0.036 0.000 1.023 324 V HN 1.076 nan 8.190 nan 0.000 0.435 325 I N 0.215 120.770 120.570 -0.025 0.000 2.576 325 I HA 0.511 4.681 4.170 0.000 0.000 0.279 325 I C -0.117 175.992 176.117 -0.013 0.000 1.114 325 I CA -0.582 60.693 61.300 -0.043 0.000 1.076 325 I CB 1.197 39.190 38.000 -0.012 0.000 1.212 325 I HN 0.433 nan 8.210 nan 0.000 0.472 326 N N 4.615 123.259 118.700 -0.092 0.000 2.255 326 N HA 0.015 4.755 4.740 0.000 0.000 0.260 326 N C 1.040 176.283 175.510 -0.446 0.000 1.288 326 N CA -0.076 52.898 53.050 -0.128 0.000 0.894 326 N CB 0.746 39.171 38.487 -0.104 0.000 1.033 326 N HN 0.678 nan 8.380 nan 0.000 0.477 327 K N 0.361 120.488 120.400 -0.455 0.000 2.148 327 K HA -0.154 4.166 4.320 0.000 0.000 0.204 327 K C -0.323 175.905 176.600 -0.621 0.000 1.050 327 K CA 1.789 57.609 56.287 -0.779 0.000 0.942 327 K CB 0.005 32.357 32.500 -0.248 0.000 0.724 327 K HN 0.607 nan 8.250 nan 0.000 0.446 328 D N -1.094 119.110 120.400 -0.327 0.000 2.822 328 D HA 0.103 4.743 4.640 0.000 0.000 0.327 328 D C -1.137 175.087 176.300 -0.127 0.000 1.577 328 D CA -0.481 53.405 54.000 -0.189 0.000 0.785 328 D CB 0.872 41.608 40.800 -0.105 0.000 1.199 328 D HN -0.159 nan 8.370 nan 0.000 0.443 329 T N -0.117 114.339 114.554 -0.164 0.000 3.293 329 T HA 0.462 4.812 4.350 0.000 0.000 0.320 329 T C -0.425 174.147 174.700 -0.213 0.000 0.995 329 T CA -0.454 61.557 62.100 -0.149 0.000 1.041 329 T CB 1.937 70.738 68.868 -0.111 0.000 1.058 329 T HN -0.053 nan 8.240 nan 0.000 0.453 330 T N 1.754 116.096 114.554 -0.354 0.000 2.884 330 T HA 0.818 5.168 4.350 0.000 0.000 0.277 330 T C -0.060 174.323 174.700 -0.529 0.000 0.976 330 T CA -0.569 61.231 62.100 -0.501 0.000 0.956 330 T CB 1.483 69.828 68.868 -0.872 0.000 1.113 330 T HN 0.714 nan 8.240 nan 0.000 0.554 331 T N 0.892 115.176 114.554 -0.449 0.000 4.349 331 T HA 0.315 4.665 4.350 0.000 0.000 0.404 331 T C -1.591 173.005 174.700 -0.174 0.000 0.993 331 T CA -0.595 61.329 62.100 -0.294 0.000 1.025 331 T CB -0.176 68.582 68.868 -0.184 0.000 1.219 331 T HN 0.454 nan 8.240 nan 0.000 0.451 332 I N 5.810 126.309 120.570 -0.118 0.000 2.353 332 I HA 0.510 4.680 4.170 0.000 0.000 0.293 332 I C 0.011 176.110 176.117 -0.029 0.000 0.992 332 I CA -0.939 60.336 61.300 -0.041 0.000 1.268 332 I CB 1.413 39.427 38.000 0.023 0.000 1.387 332 I HN 0.565 nan 8.210 nan 0.000 0.478 333 I N 5.485 126.039 120.570 -0.027 0.000 2.362 333 I HA 0.213 4.383 4.170 0.000 0.000 0.289 333 I C -0.639 175.467 176.117 -0.018 0.000 0.994 333 I CA -0.518 60.768 61.300 -0.023 0.000 1.158 333 I CB 1.383 39.366 38.000 -0.028 0.000 1.315 333 I HN 0.611 nan 8.210 nan 0.000 0.451 334 D N 4.679 125.071 120.400 -0.013 0.000 4.867 334 D HA -0.117 4.523 4.640 0.000 0.000 0.238 334 D C -0.207 176.086 176.300 -0.011 0.000 1.114 334 D CA 1.187 55.179 54.000 -0.012 0.000 1.283 334 D CB 0.179 40.969 40.800 -0.016 0.000 0.739 334 D HN 0.813 nan 8.370 nan 0.000 0.371 335 G N 1.628 110.426 108.800 -0.004 0.000 2.454 335 G HA2 0.504 4.464 3.960 0.000 0.000 0.329 335 G HA3 0.504 4.464 3.960 0.000 0.000 0.329 335 G C 1.176 176.075 174.900 -0.001 0.000 1.177 335 G CA -0.415 44.684 45.100 -0.001 0.000 0.951 335 G HN 0.454 nan 8.290 nan 0.000 0.485 336 V N 1.194 121.108 119.914 0.000 0.000 2.720 336 V HA -0.003 4.117 4.120 0.000 0.000 0.256 336 V C 2.174 178.273 176.094 0.008 0.000 1.082 336 V CA 1.107 63.409 62.300 0.003 0.000 1.101 336 V CB -1.265 30.563 31.823 0.009 0.000 0.693 336 V HN 0.848 nan 8.190 nan 0.000 0.479 337 G N 1.202 110.009 108.800 0.012 0.000 2.187 337 G HA2 -0.032 3.928 3.960 0.000 0.000 0.239 337 G HA3 -0.032 3.928 3.960 0.000 0.000 0.239 337 G C -0.072 174.833 174.900 0.008 0.000 1.200 337 G CA -0.088 45.019 45.100 0.012 0.000 0.888 337 G HN 0.581 nan 8.290 nan 0.000 0.482 338 E N 1.820 122.024 120.200 0.008 0.000 2.331 338 E HA 0.067 4.417 4.350 0.000 0.000 0.272 338 E C 0.665 177.267 176.600 0.004 0.000 1.036 338 E CA -0.234 56.169 56.400 0.005 0.000 0.864 338 E CB 1.343 31.047 29.700 0.006 0.000 1.035 338 E HN 0.654 nan 8.360 nan 0.000 0.408 339 E N 1.386 121.588 120.200 0.002 0.000 2.527 339 E HA -0.164 4.186 4.350 0.000 0.000 0.204 339 E C 0.958 177.559 176.600 0.001 0.000 1.132 339 E CA 0.214 56.614 56.400 0.001 0.000 0.905 339 E CB -0.006 29.695 29.700 0.000 0.000 0.875 339 E HN 0.500 nan 8.360 nan 0.000 0.548 340 A N 1.172 123.993 122.820 0.002 0.000 1.884 340 A HA 0.235 4.555 4.320 0.000 0.000 0.212 340 A C 2.289 179.874 177.584 0.001 0.000 1.265 340 A CA 0.733 52.770 52.037 0.001 0.000 0.626 340 A CB -0.402 18.600 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.480 122.341 122.820 0.002 0.000 2.121 341 A HA 0.109 4.429 4.320 0.000 0.000 0.218 341 A C 1.951 179.535 177.584 0.001 0.000 1.154 341 A CA 1.173 53.211 52.037 0.002 0.000 0.679 341 A CB -0.557 18.445 19.000 0.003 0.000 0.795 341 A HN 0.493 nan 8.150 nan 0.000 0.458 342 I N -1.655 118.916 120.570 0.002 0.000 2.429 342 I HA -0.131 4.039 4.170 0.000 0.000 0.247 342 I C 2.537 178.653 176.117 -0.001 0.000 1.099 342 I CA 1.147 62.448 61.300 0.001 0.000 1.422 342 I CB -0.148 37.854 38.000 0.003 0.000 1.112 342 I HN 0.293 nan 8.210 nan 0.000 0.430 343 Q N 1.255 121.055 119.800 -0.001 0.000 2.364 343 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 343 Q C 1.866 177.864 176.000 -0.003 0.000 0.970 343 Q CA 1.551 57.353 55.803 -0.002 0.000 0.888 343 Q CB -0.290 28.448 28.738 -0.002 0.000 0.951 343 Q HN 0.469 nan 8.270 nan 0.000 0.469 344 G N -0.563 108.235 108.800 -0.002 0.000 2.459 344 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 344 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 344 G C 1.522 176.419 174.900 -0.005 0.000 1.155 344 G CA 0.398 45.496 45.100 -0.003 0.000 0.811 344 G HN 0.279 nan 8.290 nan 0.000 0.534 345 R N 0.508 121.006 120.500 -0.005 0.000 2.115 345 R HA 0.039 4.379 4.340 0.000 0.000 0.230 345 R C 2.363 178.658 176.300 -0.008 0.000 1.111 345 R CA 1.200 57.296 56.100 -0.007 0.000 0.976 345 R CB -0.692 29.604 30.300 -0.006 0.000 0.870 345 R HN 0.206 nan 8.270 nan 0.000 0.445 346 V N 0.563 120.473 119.914 -0.007 0.000 2.358 346 V HA -0.134 3.986 4.120 0.000 0.000 0.246 346 V C 2.321 178.409 176.094 -0.009 0.000 1.047 346 V CA 1.771 64.066 62.300 -0.008 0.000 1.035 346 V CB -0.847 30.973 31.823 -0.006 0.000 0.658 346 V HN 0.508 nan 8.190 nan 0.000 0.452 347 A N -0.709 122.107 122.820 -0.007 0.000 1.933 347 A HA -0.269 4.051 4.320 0.000 0.000 0.218 347 A C 2.190 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.809 53.841 52.037 -0.007 0.000 0.628 347 A CB -0.425 18.572 19.000 -0.006 0.000 0.814 347 A HN 0.623 nan 8.150 nan 0.000 0.444 348 Q N -0.633 119.161 119.800 -0.009 0.000 2.119 348 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 348 Q C 1.921 177.913 176.000 -0.014 0.000 0.972 348 Q CA 1.455 57.251 55.803 -0.011 0.000 0.847 348 Q CB -0.241 28.491 28.738 -0.011 0.000 0.903 348 Q HN 0.755 nan 8.270 nan 0.000 0.433 349 I N -0.147 120.414 120.570 -0.015 0.000 2.617 349 I HA -0.154 4.016 4.170 0.000 0.000 0.256 349 I C 2.369 178.475 176.117 -0.018 0.000 1.167 349 I CA 0.510 61.799 61.300 -0.019 0.000 1.469 349 I CB -0.106 37.881 38.000 -0.021 0.000 1.098 349 I HN 0.070 nan 8.210 nan 0.000 0.436 350 R N 0.892 121.383 120.500 -0.015 0.000 2.152 350 R HA -0.148 4.192 4.340 0.000 0.000 0.232 350 R C 2.202 178.495 176.300 -0.012 0.000 1.117 350 R CA 1.305 57.397 56.100 -0.013 0.000 0.981 350 R CB 0.022 30.316 30.300 -0.010 0.000 0.870 350 R HN 0.403 nan 8.270 nan 0.000 0.451 351 Q N -0.863 118.930 119.800 -0.012 0.000 2.250 351 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 351 Q C 1.740 177.733 176.000 -0.012 0.000 0.941 351 Q CA 0.504 56.300 55.803 -0.011 0.000 0.872 351 Q CB 0.402 29.135 28.738 -0.009 0.000 0.965 351 Q HN 0.373 nan 8.270 nan 0.000 0.480 352 Q N 0.390 120.181 119.800 -0.015 0.000 2.248 352 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 352 Q C 1.913 177.902 176.000 -0.018 0.000 0.984 352 Q CA 1.105 56.897 55.803 -0.018 0.000 0.875 352 Q CB -0.144 28.580 28.738 -0.024 0.000 0.910 352 Q HN 0.506 nan 8.270 nan 0.000 0.433 353 I N 0.733 121.292 120.570 -0.018 0.000 2.617 353 I HA -0.175 3.995 4.170 0.000 0.000 0.256 353 I C 1.991 178.101 176.117 -0.011 0.000 1.167 353 I CA 0.623 61.913 61.300 -0.017 0.000 1.469 353 I CB -0.187 37.803 38.000 -0.018 0.000 1.098 353 I HN 0.073 nan 8.210 nan 0.000 0.436 354 E N 1.466 121.661 120.200 -0.010 0.000 2.072 354 E HA -0.152 4.198 4.350 0.000 0.000 0.190 354 E C 1.174 177.771 176.600 -0.005 0.000 0.982 354 E CA 1.009 57.405 56.400 -0.007 0.000 0.803 354 E CB -0.287 29.409 29.700 -0.006 0.000 0.755 354 E HN 0.581 nan 8.360 nan 0.000 0.453 355 E N 1.142 121.338 120.200 -0.006 0.000 2.301 355 E HA 0.252 4.602 4.350 0.000 0.000 0.195 355 E C -0.229 176.369 176.600 -0.003 0.000 1.171 355 E CA -0.306 56.092 56.400 -0.004 0.000 1.142 355 E CB 0.237 29.934 29.700 -0.005 0.000 1.218 355 E HN 0.076 nan 8.360 nan 0.000 0.448 356 A N 1.247 124.065 122.820 -0.003 0.000 2.409 356 A HA 0.147 4.467 4.320 0.000 0.000 0.267 356 A C 1.257 178.844 177.584 0.005 0.000 1.127 356 A CA -0.190 51.847 52.037 -0.001 0.000 0.795 356 A CB 0.148 19.146 19.000 -0.003 0.000 1.061 356 A HN 0.278 nan 8.150 nan 0.000 0.502 357 T N -0.901 113.659 114.554 0.010 0.000 3.001 357 T HA 0.363 4.713 4.350 0.000 0.000 0.251 357 T C 0.651 175.364 174.700 0.021 0.000 1.040 357 T CA 0.591 62.699 62.100 0.013 0.000 0.985 357 T CB -0.050 68.825 68.868 0.012 0.000 1.011 357 T HN 0.785 nan 8.240 nan 0.000 0.509 358 S N -0.778 114.940 115.700 0.030 0.000 2.618 358 S HA 0.416 4.886 4.470 0.000 0.000 0.277 358 S C -0.401 174.231 174.600 0.053 0.000 1.138 358 S CA -0.579 57.649 58.200 0.046 0.000 0.844 358 S CB 1.694 64.934 63.200 0.067 0.000 1.127 358 S HN 0.059 nan 8.310 nan 0.000 0.474 359 D N 0.578 121.019 120.400 0.068 0.000 2.183 359 D HA -0.023 4.617 4.640 0.000 0.000 0.203 359 D C 1.206 177.564 176.300 0.097 0.000 0.969 359 D CA 1.113 55.153 54.000 0.067 0.000 0.842 359 D CB -0.126 40.713 40.800 0.066 0.000 0.957 359 D HN 0.577 nan 8.370 nan 0.000 0.484 360 Y N 2.164 122.461 120.300 -0.005 0.000 2.092 360 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 360 Y C 1.680 177.572 175.900 -0.013 0.000 1.126 360 Y CA 1.749 59.845 58.100 -0.006 0.000 1.111 360 Y CB -0.468 37.988 38.460 -0.006 0.000 0.987 360 Y HN -0.166 nan 8.280 nan 0.000 0.489 361 D N -0.432 120.016 120.400 0.080 0.000 2.220 361 D HA -0.241 4.399 4.640 0.000 0.000 0.198 361 D C 2.229 178.483 176.300 -0.077 0.000 1.001 361 D CA 1.714 55.702 54.000 -0.022 0.000 0.875 361 D CB -0.201 40.615 40.800 0.028 0.000 0.921 361 D HN 0.292 nan 8.370 nan 0.000 0.454 362 R N 0.390 120.860 120.500 -0.049 0.000 2.064 362 R HA -0.120 4.220 4.340 0.000 0.000 0.228 362 R C 1.968 178.216 176.300 -0.087 0.000 1.144 362 R CA 1.105 57.175 56.100 -0.050 0.000 0.932 362 R CB 0.071 30.359 30.300 -0.020 0.000 0.833 362 R HN 0.061 nan 8.270 nan 0.000 0.429 363 E N 1.167 121.304 120.200 -0.106 0.000 2.045 363 E HA -0.251 4.099 4.350 0.000 0.000 0.212 363 E C 1.661 178.163 176.600 -0.163 0.000 1.039 363 E CA 1.414 57.738 56.400 -0.126 0.000 0.860 363 E CB -0.334 29.277 29.700 -0.147 0.000 0.776 363 E HN 0.214 nan 8.360 nan 0.000 0.467 364 K N 0.610 120.844 120.400 -0.276 0.000 2.589 364 K HA -0.060 4.260 4.320 0.000 0.000 0.195 364 K C 2.031 178.540 176.600 -0.151 0.000 1.040 364 K CA 0.477 56.617 56.287 -0.245 0.000 0.950 364 K CB -0.255 32.025 32.500 -0.365 0.000 0.781 364 K HN 0.268 nan 8.250 nan 0.000 0.486 365 L N -0.665 120.487 121.223 -0.118 0.000 2.500 365 L HA 0.025 4.365 4.340 0.000 0.000 0.219 365 L C 2.045 178.880 176.870 -0.058 0.000 1.057 365 L CA 0.247 55.040 54.840 -0.078 0.000 0.854 365 L CB -0.071 41.949 42.059 -0.065 0.000 1.078 365 L HN 0.095 nan 8.230 nan 0.000 0.480 366 Q N 0.107 119.873 119.800 -0.057 0.000 2.297 366 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 366 Q C 1.676 177.654 176.000 -0.036 0.000 0.962 366 Q CA 0.977 56.756 55.803 -0.040 0.000 0.879 366 Q CB 0.216 28.933 28.738 -0.035 0.000 0.947 366 Q HN 0.499 nan 8.270 nan 0.000 0.462 367 E N 0.522 120.694 120.200 -0.047 0.000 2.051 367 E HA -0.074 4.276 4.350 0.000 0.000 0.189 367 E C 2.018 178.602 176.600 -0.027 0.000 0.979 367 E CA 0.293 56.672 56.400 -0.036 0.000 0.803 367 E CB 0.109 29.781 29.700 -0.046 0.000 0.761 367 E HN 0.180 nan 8.360 nan 0.000 0.451 368 R N 0.713 121.190 120.500 -0.039 0.000 2.105 368 R HA -0.148 4.192 4.340 0.000 0.000 0.239 368 R C 2.569 178.858 176.300 -0.019 0.000 1.135 368 R CA 1.627 57.709 56.100 -0.030 0.000 0.967 368 R CB -0.373 29.901 30.300 -0.044 0.000 0.861 368 R HN 0.204 nan 8.270 nan 0.000 0.442 369 V N -2.438 117.463 119.914 -0.021 0.000 2.283 369 V HA -0.028 4.092 4.120 0.000 0.000 0.243 369 V C 2.352 178.441 176.094 -0.009 0.000 1.039 369 V CA 1.457 63.748 62.300 -0.015 0.000 1.016 369 V CB -1.246 30.567 31.823 -0.017 0.000 0.650 369 V HN 0.212 nan 8.190 nan 0.000 0.449 370 A N 1.051 123.865 122.820 -0.010 0.000 1.869 370 A HA -0.322 3.998 4.320 0.000 0.000 0.218 370 A C 2.320 179.904 177.584 -0.001 0.000 1.203 370 A CA 2.929 54.962 52.037 -0.006 0.000 0.638 370 A CB -0.931 18.064 19.000 -0.008 0.000 0.831 370 A HN 0.627 nan 8.150 nan 0.000 0.450 371 K N -1.374 119.029 120.400 0.005 0.000 2.218 371 K HA -0.125 4.195 4.320 0.000 0.000 0.205 371 K C 1.717 178.328 176.600 0.017 0.000 1.046 371 K CA 1.428 57.725 56.287 0.016 0.000 0.933 371 K CB -0.244 32.276 32.500 0.034 0.000 0.728 371 K HN 0.406 nan 8.250 nan 0.000 0.454 372 L N -0.783 120.446 121.223 0.011 0.000 2.477 372 L HA 0.118 4.458 4.340 0.000 0.000 0.220 372 L C 1.693 178.566 176.870 0.004 0.000 1.106 372 L CA 0.763 55.609 54.840 0.010 0.000 0.851 372 L CB 0.262 42.324 42.059 0.005 0.000 0.994 372 L HN 0.027 nan 8.230 nan 0.000 0.462 373 A N -1.318 121.502 122.820 0.001 0.000 1.963 373 A HA 0.347 4.667 4.320 0.000 0.000 0.207 373 A C 1.820 179.403 177.584 -0.002 0.000 1.243 373 A CA 0.513 52.549 52.037 -0.002 0.000 0.728 373 A CB -0.676 18.321 19.000 -0.004 0.000 0.895 373 A HN 0.316 nan 8.150 nan 0.000 0.467 374 G N 0.259 109.058 108.800 -0.003 0.000 3.474 374 G HA2 0.418 4.378 3.960 0.000 0.000 0.269 374 G HA3 0.418 4.378 3.960 0.000 0.000 0.269 374 G C 1.050 175.947 174.900 -0.005 0.000 1.339 374 G CA 0.625 45.722 45.100 -0.005 0.000 1.258 374 G HN 0.798 nan 8.290 nan 0.000 0.560 375 G N 0.182 108.980 108.800 -0.003 0.000 2.998 375 G HA2 -0.228 3.732 3.960 0.000 0.000 0.855 375 G HA3 -0.228 3.732 3.960 0.000 0.000 0.855 375 G C 0.138 175.033 174.900 -0.008 0.000 1.032 375 G CA 1.074 46.172 45.100 -0.003 0.000 0.804 375 G HN 0.959 nan 8.290 nan 0.000 0.970 376 V N -0.601 119.306 119.914 -0.011 0.000 2.971 376 V HA 0.704 4.824 4.120 0.000 0.000 0.309 376 V C 0.364 176.447 176.094 -0.018 0.000 1.130 376 V CA -0.381 61.909 62.300 -0.018 0.000 0.964 376 V CB 1.693 33.503 31.823 -0.022 0.000 1.029 376 V HN 1.436 nan 8.190 nan 0.000 0.427 377 A N 2.711 125.518 122.820 -0.021 0.000 2.301 377 A HA 0.796 5.116 4.320 0.000 0.000 0.298 377 A C -0.692 176.879 177.584 -0.021 0.000 1.185 377 A CA -0.435 51.590 52.037 -0.020 0.000 0.830 377 A CB 1.065 20.052 19.000 -0.021 0.000 1.112 377 A HN 0.779 nan 8.150 nan 0.000 0.508 378 V N 4.663 124.567 119.914 -0.017 0.000 2.407 378 V HA 0.321 4.441 4.120 0.000 0.000 0.291 378 V C -0.508 175.579 176.094 -0.013 0.000 1.018 378 V CA -0.142 62.148 62.300 -0.016 0.000 0.842 378 V CB 1.293 33.108 31.823 -0.015 0.000 0.996 378 V HN 0.753 nan 8.190 nan 0.000 0.426 379 I N 5.669 126.232 120.570 -0.012 0.000 2.328 379 I HA 0.406 4.576 4.170 0.000 0.000 0.287 379 I C 0.114 176.228 176.117 -0.006 0.000 1.012 379 I CA -0.537 60.758 61.300 -0.008 0.000 1.195 379 I CB 1.165 39.160 38.000 -0.008 0.000 1.350 379 I HN 0.440 nan 8.210 nan 0.000 0.464 380 K N 6.172 126.569 120.400 -0.005 0.000 2.266 380 K HA 0.367 4.687 4.320 0.000 0.000 0.274 380 K C -0.299 176.300 176.600 -0.002 0.000 1.090 380 K CA -0.573 55.712 56.287 -0.004 0.000 0.925 380 K CB 1.260 33.758 32.500 -0.004 0.000 1.225 380 K HN 0.343 nan 8.250 nan 0.000 0.458 381 V N 2.476 122.390 119.914 0.000 0.000 3.083 381 V HA -0.128 3.992 4.120 0.000 0.000 0.303 381 V C 1.663 177.758 176.094 0.001 0.000 1.151 381 V CA 0.473 62.774 62.300 0.001 0.000 1.275 381 V CB 0.148 31.973 31.823 0.004 0.000 0.950 381 V HN 0.953 nan 8.190 nan 0.000 0.506 382 G N 1.400 110.201 108.800 0.001 0.000 2.393 382 G HA2 0.502 4.462 3.960 0.000 0.000 0.268 382 G HA3 0.502 4.462 3.960 0.000 0.000 0.268 382 G C 0.129 175.030 174.900 0.002 0.000 1.472 382 G CA 0.484 45.584 45.100 0.001 0.000 1.059 382 G HN 1.380 nan 8.290 nan 0.000 0.555 383 A N -3.548 119.273 122.820 0.001 0.000 5.519 383 A HA 0.841 5.161 4.320 0.000 0.000 0.158 383 A C 0.065 177.650 177.584 0.002 0.000 0.860 383 A CA 0.757 52.795 52.037 0.002 0.000 1.134 383 A CB -0.295 18.706 19.000 0.001 0.000 2.248 383 A HN 2.576 nan 8.150 nan 0.000 1.056 384 A N -0.615 122.206 122.820 0.002 0.000 3.033 384 A HA 0.577 4.897 4.320 0.000 0.000 0.262 384 A C 1.014 178.599 177.584 0.002 0.000 1.301 384 A CA 1.156 53.194 52.037 0.002 0.000 0.727 384 A CB -2.608 16.392 19.000 0.001 0.000 1.094 384 A HN 3.571 nan 8.150 nan 0.000 0.374 385 T N -2.181 112.374 114.554 0.002 0.000 0.541 385 T HA -0.087 4.263 4.350 0.000 0.000 0.774 385 T C 0.381 175.083 174.700 0.003 0.000 0.992 385 T CA 1.504 63.605 62.100 0.002 0.000 4.077 385 T CB -1.034 67.835 68.868 0.002 0.000 2.303 385 T HN 1.894 nan 8.240 nan 0.000 0.398 386 E N 0.954 121.156 120.200 0.003 0.000 2.085 386 E HA -0.124 4.226 4.350 0.000 0.000 0.194 386 E C 2.193 178.796 176.600 0.004 0.000 0.994 386 E CA 2.057 58.460 56.400 0.004 0.000 0.801 386 E CB -0.182 29.520 29.700 0.004 0.000 0.743 386 E HN 0.645 nan 8.360 nan 0.000 0.453 387 V N 1.387 121.303 119.914 0.004 0.000 2.332 387 V HA -0.276 3.844 4.120 0.000 0.000 0.248 387 V C 2.078 178.175 176.094 0.005 0.000 1.055 387 V CA 2.266 64.569 62.300 0.005 0.000 1.038 387 V CB -0.536 31.289 31.823 0.004 0.000 0.651 387 V HN 0.311 nan 8.190 nan 0.000 0.450 388 E N -0.798 119.404 120.200 0.004 0.000 2.158 388 E HA -0.143 4.207 4.350 0.000 0.000 0.191 388 E C 2.197 178.800 176.600 0.004 0.000 0.982 388 E CA 0.901 57.303 56.400 0.004 0.000 0.823 388 E CB -0.201 29.501 29.700 0.003 0.000 0.766 388 E HN 0.420 nan 8.360 nan 0.000 0.468 389 M N 1.246 120.849 119.600 0.004 0.000 2.086 389 M HA -0.145 4.335 4.480 0.000 0.000 0.261 389 M C 1.568 177.872 176.300 0.006 0.000 1.067 389 M CA 1.509 56.812 55.300 0.005 0.000 1.116 389 M CB -0.143 32.460 32.600 0.004 0.000 1.348 389 M HN -0.146 nan 8.290 nan 0.000 0.407 390 K N 0.109 120.512 120.400 0.006 0.000 2.439 390 K HA -0.108 4.212 4.320 0.000 0.000 0.197 390 K C 1.729 178.334 176.600 0.008 0.000 1.041 390 K CA 0.746 57.038 56.287 0.008 0.000 0.970 390 K CB -0.193 32.312 32.500 0.008 0.000 0.773 390 K HN 0.594 nan 8.250 nan 0.000 0.479 391 E N 0.966 121.170 120.200 0.007 0.000 2.127 391 E HA -0.073 4.277 4.350 0.000 0.000 0.191 391 E C 1.875 178.480 176.600 0.008 0.000 0.964 391 E CA 0.455 56.859 56.400 0.007 0.000 0.832 391 E CB 0.286 29.989 29.700 0.006 0.000 0.790 391 E HN 0.079 nan 8.360 nan 0.000 0.465 392 K N 1.161 121.565 120.400 0.007 0.000 2.062 392 K HA -0.153 4.167 4.320 0.000 0.000 0.205 392 K C 2.241 178.847 176.600 0.010 0.000 1.051 392 K CA 1.174 57.465 56.287 0.008 0.000 0.941 392 K CB 0.012 32.516 32.500 0.006 0.000 0.719 392 K HN -0.089 nan 8.250 nan 0.000 0.440 393 K N 0.355 120.761 120.400 0.010 0.000 2.059 393 K HA -0.227 4.093 4.320 0.000 0.000 0.212 393 K C 1.897 178.508 176.600 0.017 0.000 1.050 393 K CA 1.614 57.908 56.287 0.012 0.000 0.927 393 K CB -0.216 32.291 32.500 0.011 0.000 0.714 393 K HN 0.215 nan 8.250 nan 0.000 0.447 394 A N 1.446 124.276 122.820 0.016 0.000 1.845 394 A HA -0.159 4.161 4.320 0.000 0.000 0.215 394 A C 2.053 179.650 177.584 0.021 0.000 1.195 394 A CA 1.648 53.696 52.037 0.018 0.000 0.616 394 A CB -0.591 18.416 19.000 0.013 0.000 0.832 394 A HN 0.380 nan 8.150 nan 0.000 0.443 395 R N -0.616 119.893 120.500 0.016 0.000 2.211 395 R HA -0.104 4.236 4.340 0.000 0.000 0.240 395 R C 1.903 178.217 176.300 0.023 0.000 1.144 395 R CA 1.283 57.393 56.100 0.017 0.000 0.992 395 R CB -0.575 29.732 30.300 0.012 0.000 0.869 395 R HN 0.425 nan 8.270 nan 0.000 0.462 396 V N 0.991 120.919 119.914 0.023 0.000 2.283 396 V HA -0.200 3.920 4.120 0.000 0.000 0.243 396 V C 1.988 178.106 176.094 0.040 0.000 1.039 396 V CA 1.698 64.013 62.300 0.024 0.000 1.016 396 V CB -0.340 31.492 31.823 0.016 0.000 0.650 396 V HN 0.312 nan 8.190 nan 0.000 0.449 397 E N 0.486 120.717 120.200 0.051 0.000 2.049 397 E HA -0.273 4.077 4.350 0.000 0.000 0.198 397 E C 2.301 178.989 176.600 0.146 0.000 1.007 397 E CA 1.586 58.044 56.400 0.096 0.000 0.809 397 E CB -0.432 29.326 29.700 0.098 0.000 0.749 397 E HN 0.581 nan 8.360 nan 0.000 0.450 398 A N 1.372 124.245 122.820 0.089 0.000 1.908 398 A HA -0.192 4.128 4.320 0.000 0.000 0.218 398 A C 2.358 179.996 177.584 0.089 0.000 1.181 398 A CA 1.991 54.070 52.037 0.070 0.000 0.627 398 A CB -0.779 18.236 19.000 0.024 0.000 0.818 398 A HN 0.318 nan 8.150 nan 0.000 0.445 399 A N -0.290 122.568 122.820 0.063 0.000 1.832 399 A HA 0.018 4.338 4.320 0.000 0.000 0.214 399 A C 2.130 179.748 177.584 0.056 0.000 1.200 399 A CA 1.733 53.800 52.037 0.049 0.000 0.610 399 A CB -0.932 18.087 19.000 0.030 0.000 0.842 399 A HN 0.959 nan 8.150 nan 0.000 0.444 400 L N -0.293 120.957 121.223 0.044 0.000 2.010 400 L HA -0.294 4.046 4.340 0.000 0.000 0.219 400 L C 2.270 179.147 176.870 0.012 0.000 1.077 400 L CA 2.825 57.672 54.840 0.011 0.000 0.773 400 L CB -1.209 40.840 42.059 -0.016 0.000 0.892 400 L HN 0.575 nan 8.230 nan 0.000 0.436 401 H N -0.135 118.935 119.070 -0.001 0.000 2.355 401 H HA -0.209 4.347 4.556 0.000 0.000 0.293 401 H C 2.080 177.410 175.328 0.003 0.000 1.060 401 H CA 2.262 58.310 56.048 0.000 0.000 1.167 401 H CB -0.645 29.117 29.762 0.001 0.000 1.376 401 H HN 0.533 nan 8.280 nan 0.000 0.549 402 A N 0.027 122.952 122.820 0.175 0.000 1.997 402 A HA -0.228 4.092 4.320 0.000 0.000 0.221 402 A C 2.679 180.297 177.584 0.057 0.000 1.172 402 A CA 2.360 54.452 52.037 0.093 0.000 0.645 402 A CB -1.027 18.011 19.000 0.062 0.000 0.813 402 A HN 0.527 nan 8.150 nan 0.000 0.454 403 T N -0.896 113.684 114.554 0.044 0.000 2.643 403 T HA -0.146 4.204 4.350 0.000 0.000 0.264 403 T C 2.167 176.875 174.700 0.013 0.000 1.045 403 T CA 1.336 63.449 62.100 0.022 0.000 1.155 403 T CB -0.271 68.603 68.868 0.011 0.000 0.863 403 T HN 0.366 nan 8.240 nan 0.000 0.420 404 R N 1.278 121.778 120.500 0.000 0.000 2.159 404 R HA -0.114 4.226 4.340 0.000 0.000 0.249 404 R C 2.408 178.712 176.300 0.006 0.000 1.136 404 R CA 1.976 58.068 56.100 -0.013 0.000 0.951 404 R CB -1.220 29.052 30.300 -0.047 0.000 0.876 404 R HN 0.453 nan 8.270 nan 0.000 0.440 405 A N -0.512 122.324 122.820 0.027 0.000 2.216 405 A HA 0.074 4.394 4.320 0.000 0.000 0.214 405 A C 2.058 179.656 177.584 0.024 0.000 1.160 405 A CA 1.493 53.550 52.037 0.033 0.000 0.725 405 A CB -0.250 18.782 19.000 0.055 0.000 0.784 405 A HN 0.427 nan 8.150 nan 0.000 0.472 406 A N -0.935 121.897 122.820 0.020 0.000 1.942 406 A HA 0.232 4.552 4.320 0.000 0.000 0.209 406 A C 2.021 179.611 177.584 0.011 0.000 1.214 406 A CA 1.001 53.048 52.037 0.016 0.000 0.686 406 A CB -0.561 18.449 19.000 0.016 0.000 0.871 406 A HN 0.274 nan 8.150 nan 0.000 0.460 407 V N 0.676 120.595 119.914 0.008 0.000 2.324 407 V HA -0.317 3.803 4.120 0.000 0.000 0.250 407 V C 2.399 178.495 176.094 0.004 0.000 1.060 407 V CA 2.496 64.798 62.300 0.004 0.000 1.042 407 V CB -0.858 30.965 31.823 -0.001 0.000 0.650 407 V HN 0.616 nan 8.190 nan 0.000 0.450 408 E N -0.051 120.153 120.200 0.005 0.000 2.006 408 E HA -0.170 4.180 4.350 0.000 0.000 0.192 408 E C 1.572 178.176 176.600 0.006 0.000 0.993 408 E CA 1.419 57.822 56.400 0.005 0.000 0.808 408 E CB -0.053 29.651 29.700 0.007 0.000 0.764 408 E HN 0.653 nan 8.360 nan 0.000 0.449 409 E N -0.258 119.947 120.200 0.007 0.000 2.685 409 E HA 0.246 4.596 4.350 0.000 0.000 0.208 409 E C 0.124 176.728 176.600 0.007 0.000 0.996 409 E CA 0.004 56.407 56.400 0.006 0.000 1.054 409 E CB 1.224 30.927 29.700 0.004 0.000 1.075 409 E HN 0.331 nan 8.360 nan 0.000 0.460 410 G N 1.041 109.846 108.800 0.008 0.000 2.593 410 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 410 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 410 G C -0.244 174.663 174.900 0.012 0.000 1.312 410 G CA -0.313 44.793 45.100 0.010 0.000 0.896 410 G HN 0.637 nan 8.290 nan 0.000 0.574 411 V N -3.063 116.858 119.914 0.013 0.000 3.147 411 V HA 0.974 5.094 4.120 0.000 0.000 0.306 411 V C -0.172 175.931 176.094 0.016 0.000 1.209 411 V CA 0.392 62.701 62.300 0.015 0.000 1.023 411 V CB 1.481 33.313 31.823 0.015 0.000 1.059 411 V HN 2.635 nan 8.190 nan 0.000 0.435 412 V N 2.060 121.985 119.914 0.017 0.000 3.120 412 V HA 0.895 5.015 4.120 0.000 0.000 0.303 412 V C 0.481 176.588 176.094 0.022 0.000 1.238 412 V CA -0.248 62.064 62.300 0.019 0.000 1.008 412 V CB 1.836 33.669 31.823 0.018 0.000 1.064 412 V HN 2.698 nan 8.190 nan 0.000 0.434 413 A N 3.721 126.557 122.820 0.026 0.000 2.500 413 A HA 0.390 4.710 4.320 0.000 0.000 0.286 413 A C 1.070 178.669 177.584 0.025 0.000 1.170 413 A CA 1.130 53.184 52.037 0.029 0.000 0.951 413 A CB -1.347 17.676 19.000 0.038 0.000 0.965 413 A HN 2.112 nan 8.150 nan 0.000 0.551 414 G N 1.384 110.196 108.800 0.022 0.000 2.486 414 G HA2 0.520 4.480 3.960 0.000 0.000 0.272 414 G HA3 0.520 4.480 3.960 0.000 0.000 0.272 414 G C 1.252 176.163 174.900 0.020 0.000 1.426 414 G CA -0.063 45.048 45.100 0.019 0.000 1.058 414 G HN 2.235 nan 8.290 nan 0.000 0.531 415 G N -2.257 106.554 108.800 0.018 0.000 2.249 415 G HA2 0.228 4.188 3.960 0.000 0.000 0.273 415 G HA3 0.228 4.188 3.960 0.000 0.000 0.273 415 G C 1.506 176.417 174.900 0.018 0.000 1.036 415 G CA 1.127 46.240 45.100 0.021 0.000 0.824 415 G HN 2.491 nan 8.290 nan 0.000 0.504 416 G N -2.759 106.048 108.800 0.012 0.000 2.253 416 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 416 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 416 G C 1.981 176.885 174.900 0.008 0.000 0.998 416 G CA 1.903 47.006 45.100 0.005 0.000 0.621 416 G HN 2.069 nan 8.290 nan 0.000 0.524 417 V N -0.901 119.022 119.914 0.016 0.000 2.270 417 V HA 0.273 4.393 4.120 0.000 0.000 0.245 417 V C 3.103 179.210 176.094 0.023 0.000 1.043 417 V CA 2.351 64.663 62.300 0.020 0.000 1.014 417 V CB -1.772 30.067 31.823 0.027 0.000 0.645 417 V HN 1.721 nan 8.190 nan 0.000 0.447 418 A N 1.546 124.380 122.820 0.022 0.000 1.899 418 A HA -0.299 4.021 4.320 0.000 0.000 0.230 418 A C 2.284 179.879 177.584 0.018 0.000 1.593 418 A CA 3.204 55.253 52.037 0.021 0.000 0.728 418 A CB -1.135 17.875 19.000 0.017 0.000 0.848 418 A HN 0.629 nan 8.150 nan 0.000 0.490 419 L N -0.972 120.259 121.223 0.014 0.000 2.005 419 L HA -0.166 4.174 4.340 0.000 0.000 0.207 419 L C 2.623 179.500 176.870 0.012 0.000 1.072 419 L CA 1.685 56.531 54.840 0.011 0.000 0.744 419 L CB -0.787 41.277 42.059 0.007 0.000 0.895 419 L HN 0.447 nan 8.230 nan 0.000 0.433 420 I N -0.339 120.238 120.570 0.012 0.000 2.315 420 I HA -0.302 3.868 4.170 0.000 0.000 0.251 420 I C 2.808 178.938 176.117 0.022 0.000 1.125 420 I CA 0.899 62.207 61.300 0.014 0.000 1.392 420 I CB -0.447 37.560 38.000 0.013 0.000 1.065 420 I HN 0.281 nan 8.210 nan 0.000 0.424 421 R N 1.501 122.017 120.500 0.027 0.000 2.082 421 R HA -0.110 4.230 4.340 0.000 0.000 0.228 421 R C 2.193 178.508 176.300 0.025 0.000 1.140 421 R CA 1.872 57.992 56.100 0.034 0.000 0.920 421 R CB -1.126 29.198 30.300 0.039 0.000 0.828 421 R HN 0.094 nan 8.270 nan 0.000 0.430 422 V N 1.286 121.212 119.914 0.020 0.000 2.218 422 V HA -0.351 3.769 4.120 0.000 0.000 0.251 422 V C 2.269 178.370 176.094 0.013 0.000 1.057 422 V CA 2.653 64.961 62.300 0.014 0.000 1.022 422 V CB -1.275 30.554 31.823 0.010 0.000 0.645 422 V HN 0.631 nan 8.190 nan 0.000 0.451 423 A N 0.233 123.060 122.820 0.011 0.000 2.245 423 A HA -0.197 4.124 4.320 0.000 0.000 0.217 423 A C 2.318 179.908 177.584 0.011 0.000 1.171 423 A CA 2.126 54.168 52.037 0.009 0.000 0.688 423 A CB -0.635 18.369 19.000 0.007 0.000 0.781 423 A HN 0.810 nan 8.150 nan 0.000 0.479 424 S N -1.080 114.629 115.700 0.015 0.000 2.486 424 S HA 0.052 4.522 4.470 0.000 0.000 0.220 424 S C 1.668 176.276 174.600 0.014 0.000 1.011 424 S CA 0.685 58.895 58.200 0.016 0.000 0.921 424 S CB -0.013 63.201 63.200 0.024 0.000 0.785 424 S HN 0.623 nan 8.310 nan 0.000 0.517 425 K N 1.455 121.863 120.400 0.013 0.000 2.021 425 K HA 0.261 4.581 4.320 0.000 0.000 0.205 425 K C 1.273 177.878 176.600 0.008 0.000 1.047 425 K CA 0.779 57.072 56.287 0.011 0.000 0.943 425 K CB -0.458 32.049 32.500 0.011 0.000 0.725 425 K HN 0.298 nan 8.250 nan 0.000 0.439 426 L N 1.750 122.977 121.223 0.007 0.000 2.885 426 L HA -0.054 4.286 4.340 0.000 0.000 0.258 426 L C 1.753 178.625 176.870 0.004 0.000 1.146 426 L CA -0.318 54.524 54.840 0.005 0.000 0.922 426 L CB -0.757 41.304 42.059 0.004 0.000 1.138 426 L HN 0.208 nan 8.230 nan 0.000 0.431 427 A N -0.639 122.184 122.820 0.005 0.000 2.172 427 A HA -0.142 4.178 4.320 0.000 0.000 0.216 427 A C 1.781 179.367 177.584 0.003 0.000 1.154 427 A CA 1.205 53.244 52.037 0.004 0.000 0.701 427 A CB -0.148 18.856 19.000 0.005 0.000 0.789 427 A HN 0.395 nan 8.150 nan 0.000 0.465 428 D N -1.185 119.217 120.400 0.003 0.000 2.392 428 D HA 0.098 4.738 4.640 0.000 0.000 0.206 428 D C 0.363 176.663 176.300 0.001 0.000 1.046 428 D CA -0.217 53.784 54.000 0.002 0.000 0.865 428 D CB 0.013 40.814 40.800 0.002 0.000 0.969 428 D HN 0.346 nan 8.370 nan 0.000 0.509 429 L N 2.297 123.521 121.223 0.001 0.000 2.578 429 L HA -0.010 4.330 4.340 0.000 0.000 0.279 429 L C 0.183 177.054 176.870 0.001 0.000 1.227 429 L CA 0.784 55.624 54.840 0.001 0.000 0.900 429 L CB 0.057 42.117 42.059 0.001 0.000 1.144 429 L HN -0.153 nan 8.230 nan 0.000 0.496 430 R N 3.152 123.652 120.500 0.000 0.000 2.855 430 R HA 0.716 5.056 4.340 0.000 0.000 0.266 430 R C -0.236 176.064 176.300 -0.000 0.000 1.034 430 R CA -0.340 55.760 56.100 -0.000 0.000 0.944 430 R CB 1.483 31.783 30.300 -0.000 0.000 1.219 430 R HN 0.793 nan 8.270 nan 0.000 0.474 431 G N -0.346 108.454 108.800 -0.001 0.000 3.212 431 G HA2 0.219 4.179 3.960 0.000 0.000 0.188 431 G HA3 0.219 4.179 3.960 0.000 0.000 0.188 431 G C 0.033 174.932 174.900 -0.001 0.000 1.254 431 G CA -0.184 44.915 45.100 -0.001 0.000 0.957 431 G HN 0.416 nan 8.290 nan 0.000 0.596 432 Q N -0.379 119.420 119.800 -0.001 0.000 2.250 432 Q HA 0.112 4.452 4.340 0.000 0.000 0.200 432 Q C -0.085 175.914 176.000 -0.002 0.000 0.941 432 Q CA 0.668 56.470 55.803 -0.002 0.000 0.872 432 Q CB 0.148 28.885 28.738 -0.002 0.000 0.965 432 Q HN 0.587 nan 8.270 nan 0.000 0.480 433 N N -1.484 117.215 118.700 -0.002 0.000 2.321 433 N HA 0.401 5.141 4.740 0.000 0.000 0.290 433 N C -0.037 175.473 175.510 -0.001 0.000 1.212 433 N CA -0.035 53.014 53.050 -0.002 0.000 0.767 433 N CB 0.748 39.233 38.487 -0.002 0.000 1.494 433 N HN -0.074 nan 8.380 nan 0.000 0.479 434 A N 0.458 123.277 122.820 -0.001 0.000 1.903 434 A HA -0.251 4.069 4.320 0.000 0.000 0.219 434 A C 1.014 178.597 177.584 -0.001 0.000 1.191 434 A CA 2.041 54.077 52.037 -0.001 0.000 0.638 434 A CB -0.995 18.004 19.000 -0.001 0.000 0.823 434 A HN 0.757 nan 8.150 nan 0.000 0.451 435 D N -1.169 119.230 120.400 -0.001 0.000 2.411 435 D HA -0.063 4.577 4.640 0.000 0.000 0.226 435 D C 1.645 177.944 176.300 -0.001 0.000 0.988 435 D CA 1.000 54.999 54.000 -0.002 0.000 0.938 435 D CB -0.036 40.763 40.800 -0.002 0.000 0.883 435 D HN 0.732 nan 8.370 nan 0.000 0.525 436 Q N -1.038 118.761 119.800 -0.001 0.000 2.342 436 Q HA 0.098 4.438 4.340 0.000 0.000 0.261 436 Q C 1.390 177.390 176.000 -0.001 0.000 0.841 436 Q CA -0.231 55.572 55.803 -0.001 0.000 0.969 436 Q CB 0.545 29.282 28.738 -0.001 0.000 1.136 436 Q HN 0.034 nan 8.270 nan 0.000 0.528 437 N N 0.171 118.870 118.700 -0.001 0.000 2.188 437 N HA -0.119 4.621 4.740 0.000 0.000 0.184 437 N C 1.680 177.190 175.510 0.000 0.000 1.018 437 N CA 1.052 54.102 53.050 -0.000 0.000 0.858 437 N CB 0.044 38.531 38.487 -0.000 0.000 0.989 437 N HN 0.045 nan 8.380 nan 0.000 0.426 438 V N 0.788 120.702 119.914 -0.000 0.000 2.453 438 V HA -0.076 4.044 4.120 0.000 0.000 0.247 438 V C 2.333 178.428 176.094 0.000 0.000 1.048 438 V CA 1.769 64.069 62.300 0.000 0.000 1.049 438 V CB -1.052 30.771 31.823 0.000 0.000 0.672 438 V HN 0.317 nan 8.190 nan 0.000 0.457 439 G N -0.536 108.264 108.800 0.000 0.000 2.527 439 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 439 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 439 G C 1.393 176.293 174.900 0.001 0.000 1.117 439 G CA 0.827 45.928 45.100 0.001 0.000 0.759 439 G HN 0.514 nan 8.290 nan 0.000 0.556 440 I N -0.585 119.985 120.570 0.001 0.000 2.726 440 I HA 0.052 4.222 4.170 0.000 0.000 0.243 440 I C 2.387 178.504 176.117 0.001 0.000 1.082 440 I CA 0.161 61.461 61.300 0.001 0.000 1.447 440 I CB -0.116 37.885 38.000 0.001 0.000 1.250 440 I HN -0.159 nan 8.210 nan 0.000 0.453 441 K N 1.035 121.436 120.400 0.001 0.000 2.144 441 K HA -0.189 4.131 4.320 0.000 0.000 0.209 441 K C 2.071 178.672 176.600 0.002 0.000 1.047 441 K CA 1.200 57.488 56.287 0.001 0.000 0.927 441 K CB -0.986 31.515 32.500 0.001 0.000 0.716 441 K HN 0.192 nan 8.250 nan 0.000 0.454 442 V N 1.283 121.198 119.914 0.001 0.000 2.261 442 V HA -0.258 3.862 4.120 0.000 0.000 0.246 442 V C 2.410 178.505 176.094 0.002 0.000 1.047 442 V CA 2.092 64.393 62.300 0.002 0.000 1.015 442 V CB -0.749 31.076 31.823 0.002 0.000 0.642 442 V HN 0.377 nan 8.190 nan 0.000 0.446 443 A N -0.911 121.911 122.820 0.002 0.000 2.070 443 A HA -0.117 4.203 4.320 0.000 0.000 0.220 443 A C 2.130 179.715 177.584 0.003 0.000 1.159 443 A CA 1.621 53.660 52.037 0.003 0.000 0.656 443 A CB -0.387 18.615 19.000 0.002 0.000 0.800 443 A HN 0.549 nan 8.150 nan 0.000 0.453 444 L N -1.675 119.549 121.223 0.002 0.000 2.071 444 L HA -0.004 4.336 4.340 0.000 0.000 0.201 444 L C 2.632 179.504 176.870 0.002 0.000 1.076 444 L CA 1.192 56.033 54.840 0.003 0.000 0.755 444 L CB -0.570 41.491 42.059 0.003 0.000 0.915 444 L HN 0.373 nan 8.230 nan 0.000 0.445 445 R N 0.948 121.449 120.500 0.002 0.000 2.211 445 R HA -0.172 4.168 4.340 0.000 0.000 0.240 445 R C 1.666 177.966 176.300 -0.000 0.000 1.144 445 R CA 1.320 57.421 56.100 0.001 0.000 0.992 445 R CB -0.094 30.207 30.300 0.000 0.000 0.869 445 R HN 0.373 nan 8.270 nan 0.000 0.462 446 A N -0.384 122.437 122.820 0.001 0.000 2.307 446 A HA 0.134 4.454 4.320 0.000 0.000 0.218 446 A C 1.416 179.001 177.584 0.002 0.000 1.228 446 A CA -0.035 52.003 52.037 0.001 0.000 0.857 446 A CB 0.065 19.067 19.000 0.003 0.000 0.897 446 A HN 0.321 nan 8.150 nan 0.000 0.495 447 M N -1.530 118.071 119.600 0.002 0.000 2.421 447 M HA 0.129 4.609 4.480 0.000 0.000 0.258 447 M C 1.049 177.349 176.300 -0.000 0.000 1.122 447 M CA 0.381 55.682 55.300 0.002 0.000 1.078 447 M CB 0.222 32.824 32.600 0.004 0.000 1.380 447 M HN 0.332 nan 8.290 nan 0.000 0.499 448 E N 1.115 121.313 120.200 -0.002 0.000 2.511 448 E HA 0.042 4.392 4.350 0.000 0.000 0.196 448 E C 1.752 178.345 176.600 -0.013 0.000 1.066 448 E CA 0.210 56.606 56.400 -0.007 0.000 0.871 448 E CB 0.161 29.857 29.700 -0.007 0.000 0.863 448 E HN 0.458 nan 8.360 nan 0.000 0.520 449 A N 2.088 124.903 122.820 -0.009 0.000 1.826 449 A HA -0.055 4.265 4.320 0.000 0.000 0.214 449 A C -0.374 177.201 177.584 -0.015 0.000 1.212 449 A CA 0.742 52.773 52.037 -0.011 0.000 0.605 449 A CB -1.463 17.533 19.000 -0.006 0.000 0.861 449 A HN 0.080 nan 8.150 nan 0.000 0.447 450 P HA -0.218 nan 4.420 nan 0.000 0.219 450 P C 1.688 178.975 177.300 -0.020 0.000 1.158 450 P CA 1.469 64.563 63.100 -0.010 0.000 0.895 450 P CB -0.077 31.622 31.700 -0.003 0.000 0.792 451 L N -0.678 120.530 121.223 -0.025 0.000 1.961 451 L HA -0.117 4.223 4.340 0.000 0.000 0.209 451 L C 2.404 179.234 176.870 -0.067 0.000 1.075 451 L CA 1.808 56.621 54.840 -0.045 0.000 0.749 451 L CB -0.900 41.131 42.059 -0.046 0.000 0.890 451 L HN -0.275 nan 8.230 nan 0.000 0.433 452 R N -1.030 119.434 120.500 -0.061 0.000 2.257 452 R HA -0.304 4.036 4.340 0.000 0.000 0.265 452 R C 2.235 178.498 176.300 -0.061 0.000 1.191 452 R CA 1.870 57.931 56.100 -0.065 0.000 1.010 452 R CB -0.324 29.951 30.300 -0.042 0.000 0.883 452 R HN 0.489 nan 8.270 nan 0.000 0.473 453 Q N 0.535 120.307 119.800 -0.047 0.000 2.013 453 Q HA -0.001 4.339 4.340 0.000 0.000 0.195 453 Q C 1.886 177.860 176.000 -0.044 0.000 0.974 453 Q CA 1.405 57.186 55.803 -0.038 0.000 0.826 453 Q CB -0.056 28.668 28.738 -0.024 0.000 0.895 453 Q HN 0.331 nan 8.270 nan 0.000 0.448 454 I N -0.032 120.512 120.570 -0.043 0.000 2.315 454 I HA -0.241 3.929 4.170 0.000 0.000 0.251 454 I C 1.934 178.014 176.117 -0.062 0.000 1.125 454 I CA 0.882 62.160 61.300 -0.037 0.000 1.392 454 I CB -0.584 37.403 38.000 -0.021 0.000 1.065 454 I HN 0.015 nan 8.210 nan 0.000 0.424 455 V N 0.907 120.749 119.914 -0.119 0.000 2.913 455 V HA -0.199 3.921 4.120 0.000 0.000 0.260 455 V C 2.201 178.229 176.094 -0.110 0.000 1.098 455 V CA 1.304 63.490 62.300 -0.189 0.000 1.121 455 V CB -0.338 31.316 31.823 -0.281 0.000 0.714 455 V HN 0.369 nan 8.190 nan 0.000 0.487 456 L N 0.136 121.316 121.223 -0.071 0.000 2.298 456 L HA 0.191 4.531 4.340 0.000 0.000 0.209 456 L C 1.804 178.656 176.870 -0.029 0.000 1.084 456 L CA 1.318 56.130 54.840 -0.046 0.000 0.816 456 L CB -0.470 41.566 42.059 -0.037 0.000 0.967 456 L HN 0.254 nan 8.230 nan 0.000 0.460 457 N N -1.241 117.444 118.700 -0.025 0.000 2.567 457 N HA -0.053 4.687 4.740 0.000 0.000 0.195 457 N C 0.620 176.126 175.510 -0.006 0.000 1.242 457 N CA 0.687 53.730 53.050 -0.013 0.000 0.884 457 N CB -0.352 38.129 38.487 -0.010 0.000 1.007 457 N HN 0.373 nan 8.380 nan 0.000 0.450 458 C N -1.549 117.746 119.300 -0.009 0.000 3.386 458 C HA 0.392 4.852 4.460 0.000 0.000 0.279 458 C C 1.631 176.622 174.990 0.001 0.000 1.508 458 C CA -0.361 58.660 59.018 0.005 0.000 1.801 458 C CB -0.431 27.323 27.740 0.024 0.000 2.798 458 C HN 0.477 nan 8.230 nan 0.000 0.605 459 G N 1.776 110.571 108.800 -0.009 0.000 2.200 459 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 459 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 459 G C -0.231 174.664 174.900 -0.008 0.000 0.993 459 G CA 0.562 45.658 45.100 -0.007 0.000 0.701 459 G HN 0.576 nan 8.290 nan 0.000 0.524 460 E N 1.037 121.227 120.200 -0.018 0.000 2.146 460 E HA 0.275 4.625 4.350 0.000 0.000 0.282 460 E C 0.467 177.038 176.600 -0.048 0.000 0.989 460 E CA -0.505 55.882 56.400 -0.022 0.000 0.799 460 E CB 0.726 30.414 29.700 -0.021 0.000 1.088 460 E HN 0.585 nan 8.360 nan 0.000 0.397 461 E N 4.319 124.503 120.200 -0.028 0.000 2.905 461 E HA -0.103 4.247 4.350 0.000 0.000 0.240 461 E C -1.553 175.013 176.600 -0.057 0.000 0.990 461 E CA -0.789 55.593 56.400 -0.030 0.000 0.954 461 E CB 0.216 29.910 29.700 -0.010 0.000 0.908 461 E HN 0.216 nan 8.360 nan 0.000 0.532 462 P HA -0.146 nan 4.420 nan 0.000 0.219 462 P C 1.027 178.291 177.300 -0.059 0.000 1.150 462 P CA 0.832 63.878 63.100 -0.090 0.000 0.814 462 P CB 0.300 31.956 31.700 -0.074 0.000 0.787 463 S N -0.271 115.408 115.700 -0.036 0.000 2.390 463 S HA -0.186 4.284 4.470 0.000 0.000 0.234 463 S C 1.930 176.522 174.600 -0.012 0.000 1.063 463 S CA 1.910 60.099 58.200 -0.019 0.000 1.108 463 S CB -1.631 61.563 63.200 -0.011 0.000 0.975 463 S HN -0.008 nan 8.310 nan 0.000 0.442 464 V N 1.307 121.216 119.914 -0.008 0.000 2.251 464 V HA -0.086 4.035 4.120 0.000 0.000 0.237 464 V C 2.364 178.473 176.094 0.024 0.000 1.040 464 V CA 1.291 63.600 62.300 0.015 0.000 1.005 464 V CB -1.015 30.830 31.823 0.037 0.000 0.645 464 V HN 0.367 nan 8.190 nan 0.000 0.458 465 V N 0.719 120.632 119.914 -0.002 0.000 2.353 465 V HA -0.399 3.721 4.120 0.000 0.000 0.260 465 V C 2.604 178.696 176.094 -0.004 0.000 1.091 465 V CA 2.486 64.773 62.300 -0.023 0.000 1.088 465 V CB -1.367 30.223 31.823 -0.387 0.000 0.672 465 V HN 0.597 nan 8.190 nan 0.000 0.455 466 A N 0.244 123.041 122.820 -0.038 0.000 1.832 466 A HA -0.245 4.075 4.320 0.000 0.000 0.214 466 A C 2.054 179.645 177.584 0.011 0.000 1.204 466 A CA 1.914 53.939 52.037 -0.020 0.000 0.606 466 A CB -0.923 18.059 19.000 -0.029 0.000 0.849 466 A HN 0.610 nan 8.150 nan 0.000 0.445 467 N N -0.573 118.134 118.700 0.011 0.000 2.089 467 N HA -0.197 4.543 4.740 0.000 0.000 0.198 467 N C 1.601 177.128 175.510 0.028 0.000 1.017 467 N CA 2.772 55.833 53.050 0.018 0.000 0.880 467 N CB -0.525 37.971 38.487 0.015 0.000 1.042 467 N HN 0.394 nan 8.380 nan 0.000 0.446 468 T N -0.836 113.738 114.554 0.035 0.000 2.857 468 T HA -0.011 4.339 4.350 0.000 0.000 0.266 468 T C 1.839 176.561 174.700 0.036 0.000 1.048 468 T CA 1.087 63.196 62.100 0.015 0.000 1.139 468 T CB -0.227 68.621 68.868 -0.034 0.000 0.874 468 T HN 0.072 nan 8.240 nan 0.000 0.455 469 V N 1.399 121.339 119.914 0.044 0.000 2.515 469 V HA -0.127 3.993 4.120 0.000 0.000 0.250 469 V C 2.390 178.536 176.094 0.087 0.000 1.058 469 V CA 1.446 63.759 62.300 0.023 0.000 1.064 469 V CB -0.438 31.399 31.823 0.023 0.000 0.675 469 V HN 0.452 nan 8.190 nan 0.000 0.461 470 K N 0.457 120.896 120.400 0.064 0.000 2.031 470 K HA -0.038 4.282 4.320 0.000 0.000 0.205 470 K C 2.001 178.643 176.600 0.069 0.000 1.049 470 K CA 1.228 57.550 56.287 0.059 0.000 0.939 470 K CB -0.600 31.921 32.500 0.035 0.000 0.717 470 K HN 0.528 nan 8.250 nan 0.000 0.438 471 G N 0.725 109.564 108.800 0.065 0.000 2.894 471 G HA2 -0.041 3.919 3.960 0.000 0.000 0.203 471 G HA3 -0.041 3.919 3.960 0.000 0.000 0.203 471 G C 0.430 175.364 174.900 0.055 0.000 1.173 471 G CA 0.681 45.811 45.100 0.049 0.000 0.854 471 G HN 0.378 nan 8.290 nan 0.000 0.510 472 G N -0.493 108.369 108.800 0.104 0.000 3.291 472 G HA2 0.618 4.578 3.960 0.000 0.000 0.173 472 G HA3 0.618 4.578 3.960 0.000 0.000 0.173 472 G C -1.293 173.649 174.900 0.070 0.000 1.099 472 G CA 0.152 45.293 45.100 0.068 0.000 0.794 472 G HN 0.412 nan 8.290 nan 0.000 0.651 473 D N -3.038 117.417 120.400 0.093 0.000 2.913 473 D HA 0.524 5.164 4.640 0.000 0.000 0.293 473 D C 0.395 176.750 176.300 0.092 0.000 1.238 473 D CA 0.689 54.734 54.000 0.075 0.000 0.738 473 D CB 0.353 41.169 40.800 0.027 0.000 1.254 473 D HN 1.969 nan 8.370 nan 0.000 0.429 474 G N 0.151 108.995 108.800 0.073 0.000 2.553 474 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 474 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 474 G C -0.180 174.781 174.900 0.102 0.000 1.277 474 G CA 0.043 45.186 45.100 0.073 0.000 0.910 474 G HN 0.792 nan 8.290 nan 0.000 0.576 475 N N -0.012 118.751 118.700 0.105 0.000 2.322 475 N HA 0.184 4.924 4.740 0.000 0.000 0.216 475 N C 0.090 175.696 175.510 0.159 0.000 1.144 475 N CA -0.165 52.949 53.050 0.105 0.000 0.830 475 N CB 0.172 38.704 38.487 0.076 0.000 1.034 475 N HN 0.489 nan 8.380 nan 0.000 0.484 476 Y N 1.451 121.779 120.300 0.047 0.000 2.605 476 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 476 Y C 0.579 176.542 175.900 0.104 0.000 1.111 476 Y CA -0.205 57.934 58.100 0.066 0.000 1.422 476 Y CB 0.032 38.517 38.460 0.043 0.000 1.193 476 Y HN -0.028 nan 8.280 nan 0.000 0.526 477 G N 4.601 113.303 108.800 -0.163 0.000 3.247 477 G HA2 0.317 4.277 3.960 0.000 0.000 0.226 477 G HA3 0.317 4.277 3.960 0.000 0.000 0.226 477 G C -2.220 172.650 174.900 -0.050 0.000 1.220 477 G CA -0.881 44.140 45.100 -0.132 0.000 0.875 477 G HN 0.605 nan 8.290 nan 0.000 0.606 478 Y N 0.876 121.101 120.300 -0.126 0.000 2.373 478 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 478 Y C -0.595 175.183 175.900 -0.203 0.000 0.979 478 Y CA -1.197 56.746 58.100 -0.263 0.000 1.080 478 Y CB 1.793 40.051 38.460 -0.337 0.000 1.190 478 Y HN 0.445 nan 8.280 nan 0.000 0.446 479 N N 4.417 122.851 118.700 -0.443 0.000 2.430 479 N HA 0.206 4.946 4.740 0.000 0.000 0.265 479 N C 0.538 175.862 175.510 -0.311 0.000 1.100 479 N CA 0.765 53.655 53.050 -0.268 0.000 0.961 479 N CB 1.810 40.148 38.487 -0.248 0.000 1.075 479 N HN 0.976 nan 8.380 nan 0.000 0.478 480 A N 4.528 127.368 122.820 0.033 0.000 1.858 480 A HA -0.102 4.218 4.320 0.000 0.000 0.216 480 A C 2.063 179.657 177.584 0.017 0.000 1.190 480 A CA 2.007 54.136 52.037 0.153 0.000 0.617 480 A CB -1.025 18.039 19.000 0.106 0.000 0.827 480 A HN 0.757 nan 8.150 nan 0.000 0.443 481 A N -0.431 122.369 122.820 -0.034 0.000 1.851 481 A HA -0.142 4.178 4.320 0.000 0.000 0.216 481 A C 2.491 180.023 177.584 -0.086 0.000 1.195 481 A CA 2.897 54.907 52.037 -0.046 0.000 0.622 481 A CB -1.524 17.453 19.000 -0.038 0.000 0.831 481 A HN 0.891 nan 8.150 nan 0.000 0.444 482 T N -3.380 111.090 114.554 -0.140 0.000 3.035 482 T HA 0.009 4.359 4.350 0.000 0.000 0.268 482 T C 0.544 175.107 174.700 -0.229 0.000 1.109 482 T CA 1.163 63.168 62.100 -0.159 0.000 1.119 482 T CB -0.421 68.356 68.868 -0.153 0.000 0.900 482 T HN 0.598 nan 8.240 nan 0.000 0.503 483 E N 0.475 120.450 120.200 -0.374 0.000 2.971 483 E HA -0.129 4.221 4.350 0.000 0.000 0.278 483 E C -0.770 175.465 176.600 -0.609 0.000 1.009 483 E CA 0.784 56.894 56.400 -0.484 0.000 0.862 483 E CB -1.143 28.463 29.700 -0.156 0.000 1.436 483 E HN 0.692 nan 8.360 nan 0.000 0.434 484 E N -0.504 119.294 120.200 -0.671 0.000 2.317 484 E HA 0.407 4.757 4.350 0.000 0.000 0.270 484 E C -0.246 176.044 176.600 -0.516 0.000 0.885 484 E CA -0.627 55.500 56.400 -0.455 0.000 0.760 484 E CB 1.004 30.595 29.700 -0.181 0.000 1.227 484 E HN -0.017 nan 8.360 nan 0.000 0.434 485 Y N 0.416 120.602 120.300 -0.191 0.000 2.314 485 Y HA 0.596 5.146 4.550 0.000 0.000 0.359 485 Y C 1.485 177.375 175.900 -0.016 0.000 1.360 485 Y CA 0.726 58.744 58.100 -0.137 0.000 1.697 485 Y CB 0.580 38.994 38.460 -0.076 0.000 1.630 485 Y HN 0.723 nan 8.280 nan 0.000 0.583 486 G N -0.273 108.692 108.800 0.274 0.000 2.325 486 G HA2 -0.127 3.833 3.960 0.000 0.000 0.285 486 G HA3 -0.127 3.833 3.960 0.000 0.000 0.285 486 G C -1.635 173.407 174.900 0.237 0.000 1.303 486 G CA -1.047 44.221 45.100 0.280 0.000 0.970 486 G HN 0.635 nan 8.290 nan 0.000 0.490 487 N N 1.252 120.053 118.700 0.167 0.000 2.405 487 N HA 0.135 4.875 4.740 0.000 0.000 0.260 487 N C 1.907 177.463 175.510 0.075 0.000 1.152 487 N CA -0.413 52.714 53.050 0.128 0.000 0.948 487 N CB 0.570 39.113 38.487 0.092 0.000 1.111 487 N HN 0.438 nan 8.380 nan 0.000 0.485 488 M N 3.403 123.043 119.600 0.066 0.000 2.267 488 M HA -0.160 4.320 4.480 0.000 0.000 0.263 488 M C 1.481 177.800 176.300 0.031 0.000 1.063 488 M CA 0.952 56.275 55.300 0.037 0.000 1.090 488 M CB -0.442 32.179 32.600 0.035 0.000 1.392 488 M HN 0.543 nan 8.290 nan 0.000 0.422 489 I N 0.202 120.794 120.570 0.038 0.000 2.277 489 I HA -0.210 3.960 4.170 0.000 0.000 0.243 489 I C 1.902 178.033 176.117 0.024 0.000 1.094 489 I CA 1.232 62.549 61.300 0.029 0.000 1.393 489 I CB -1.298 36.720 38.000 0.030 0.000 1.078 489 I HN 0.215 nan 8.210 nan 0.000 0.417 490 D N 0.843 121.260 120.400 0.028 0.000 2.117 490 D HA -0.143 4.497 4.640 0.000 0.000 0.197 490 D C 2.180 178.490 176.300 0.016 0.000 0.987 490 D CA 1.126 55.139 54.000 0.022 0.000 0.829 490 D CB -0.157 40.659 40.800 0.027 0.000 0.961 490 D HN 0.286 nan 8.370 nan 0.000 0.460 491 M N -0.312 119.297 119.600 0.016 0.000 2.700 491 M HA 0.046 4.526 4.480 0.000 0.000 0.249 491 M C 1.063 177.363 176.300 0.001 0.000 1.082 491 M CA 0.763 56.065 55.300 0.004 0.000 1.077 491 M CB -0.055 32.542 32.600 -0.004 0.000 1.477 491 M HN 0.087 nan 8.290 nan 0.000 0.529 492 G N 1.955 110.759 108.800 0.006 0.000 2.160 492 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 492 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 492 G C 0.030 174.934 174.900 0.006 0.000 1.008 492 G CA -0.157 44.946 45.100 0.006 0.000 0.724 492 G HN 0.542 nan 8.290 nan 0.000 0.514 493 I N 0.858 121.433 120.570 0.007 0.000 2.347 493 I HA 0.564 4.734 4.170 0.000 0.000 0.283 493 I C 0.165 176.291 176.117 0.014 0.000 1.058 493 I CA -0.802 60.503 61.300 0.008 0.000 1.202 493 I CB 0.537 38.541 38.000 0.006 0.000 1.386 493 I HN 0.261 nan 8.210 nan 0.000 0.475 494 L N 3.741 124.973 121.223 0.014 0.000 2.710 494 L HA 0.701 5.041 4.340 0.000 0.000 0.260 494 L C -1.710 175.170 176.870 0.016 0.000 0.993 494 L CA -0.809 54.041 54.840 0.016 0.000 0.877 494 L CB 1.788 43.857 42.059 0.017 0.000 1.461 494 L HN 0.107 nan 8.230 nan 0.000 0.413 495 D N -0.149 120.261 120.400 0.017 0.000 2.619 495 D HA 0.516 5.156 4.640 0.000 0.000 0.241 495 D C -2.813 173.498 176.300 0.018 0.000 1.087 495 D CA -1.263 52.748 54.000 0.018 0.000 0.851 495 D CB 2.202 43.012 40.800 0.017 0.000 1.474 495 D HN 0.351 nan 8.370 nan 0.000 0.478 496 P HA -0.014 nan 4.420 nan 0.000 0.269 496 P C 0.879 178.190 177.300 0.018 0.000 1.211 496 P CA 0.169 63.282 63.100 0.021 0.000 0.781 496 P CB 0.622 32.339 31.700 0.027 0.000 0.877 497 T N 0.962 115.524 114.554 0.014 0.000 2.770 497 T HA -0.139 4.211 4.350 0.000 0.000 0.263 497 T C 1.642 176.346 174.700 0.008 0.000 1.039 497 T CA 1.066 63.172 62.100 0.010 0.000 1.142 497 T CB -0.392 68.480 68.868 0.007 0.000 0.868 497 T HN 0.481 nan 8.240 nan 0.000 0.435 498 K N 0.920 121.326 120.400 0.010 0.000 2.071 498 K HA -0.233 4.087 4.320 0.000 0.000 0.217 498 K C 2.385 178.991 176.600 0.010 0.000 1.054 498 K CA 2.241 58.533 56.287 0.009 0.000 0.937 498 K CB -0.630 31.881 32.500 0.019 0.000 0.719 498 K HN 0.319 nan 8.250 nan 0.000 0.454 499 V N -0.308 119.618 119.914 0.021 0.000 2.270 499 V HA -0.184 3.936 4.120 0.000 0.000 0.245 499 V C 1.767 177.872 176.094 0.019 0.000 1.043 499 V CA 2.532 64.848 62.300 0.027 0.000 1.014 499 V CB -1.028 30.813 31.823 0.030 0.000 0.645 499 V HN 0.416 nan 8.190 nan 0.000 0.447 500 T N 0.139 114.701 114.554 0.014 0.000 2.946 500 T HA -0.139 4.211 4.350 0.000 0.000 0.271 500 T C 1.778 176.478 174.700 0.001 0.000 1.104 500 T CA 1.934 64.040 62.100 0.010 0.000 1.114 500 T CB -0.375 68.499 68.868 0.010 0.000 0.867 500 T HN 0.697 nan 8.240 nan 0.000 0.513 501 R N 0.895 121.390 120.500 -0.009 0.000 2.046 501 R HA 0.010 4.350 4.340 0.000 0.000 0.223 501 R C 2.617 178.885 176.300 -0.055 0.000 1.179 501 R CA 1.260 57.341 56.100 -0.031 0.000 0.952 501 R CB -0.509 29.768 30.300 -0.039 0.000 0.843 501 R HN 0.143 nan 8.270 nan 0.000 0.439 502 S N 0.967 116.629 115.700 -0.063 0.000 2.393 502 S HA -0.311 4.159 4.470 0.000 0.000 0.235 502 S C 2.054 176.647 174.600 -0.013 0.000 1.061 502 S CA 1.811 59.948 58.200 -0.105 0.000 1.129 502 S CB -0.641 62.568 63.200 0.015 0.000 1.011 502 S HN 0.615 nan 8.310 nan 0.000 0.436 503 A N 0.757 123.608 122.820 0.053 0.000 1.948 503 A HA -0.113 4.207 4.320 0.000 0.000 0.220 503 A C 2.139 179.754 177.584 0.051 0.000 1.177 503 A CA 1.764 53.849 52.037 0.080 0.000 0.636 503 A CB -0.650 18.382 19.000 0.053 0.000 0.815 503 A HN 0.437 nan 8.150 nan 0.000 0.449 504 L N -0.438 120.791 121.223 0.010 0.000 2.156 504 L HA -0.127 4.213 4.340 0.000 0.000 0.208 504 L C 2.411 179.275 176.870 -0.010 0.000 1.095 504 L CA 2.017 56.858 54.840 0.002 0.000 0.770 504 L CB -0.556 41.498 42.059 -0.009 0.000 0.914 504 L HN 0.511 nan 8.230 nan 0.000 0.439 505 Q N -1.708 118.056 119.800 -0.060 0.000 1.969 505 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 505 Q C 2.195 178.182 176.000 -0.023 0.000 0.978 505 Q CA 1.688 57.432 55.803 -0.097 0.000 0.830 505 Q CB -0.492 28.106 28.738 -0.233 0.000 0.896 505 Q HN 0.415 nan 8.270 nan 0.000 0.431 506 Y N 1.018 121.320 120.300 0.003 0.000 2.193 506 Y HA -0.258 4.292 4.550 0.000 0.000 0.285 506 Y C 2.455 178.356 175.900 0.001 0.000 1.166 506 Y CA 0.973 59.074 58.100 0.002 0.000 1.181 506 Y CB -0.967 37.494 38.460 0.002 0.000 0.976 506 Y HN 0.188 nan 8.280 nan 0.000 0.520 507 A N -0.068 122.848 122.820 0.159 0.000 1.883 507 A HA -0.151 4.169 4.320 0.000 0.000 0.217 507 A C 2.541 180.164 177.584 0.065 0.000 1.186 507 A CA 2.096 54.185 52.037 0.088 0.000 0.624 507 A CB -1.283 17.752 19.000 0.058 0.000 0.822 507 A HN 0.403 nan 8.150 nan 0.000 0.444 508 A N -0.628 122.224 122.820 0.053 0.000 1.865 508 A HA -0.145 4.175 4.320 0.000 0.000 0.217 508 A C 2.461 180.071 177.584 0.044 0.000 1.191 508 A CA 2.400 54.457 52.037 0.035 0.000 0.623 508 A CB -1.269 17.741 19.000 0.016 0.000 0.826 508 A HN 0.690 nan 8.150 nan 0.000 0.444 509 S N -0.628 115.112 115.700 0.067 0.000 2.427 509 S HA -0.226 4.244 4.470 0.000 0.000 0.231 509 S C 1.906 176.539 174.600 0.056 0.000 1.045 509 S CA 2.401 60.645 58.200 0.074 0.000 1.154 509 S CB -0.935 62.347 63.200 0.137 0.000 1.093 509 S HN 0.400 nan 8.310 nan 0.000 0.422 510 V N 2.828 122.778 119.914 0.060 0.000 2.215 510 V HA -0.275 3.845 4.120 0.000 0.000 0.249 510 V C 2.935 179.044 176.094 0.025 0.000 1.054 510 V CA 2.399 64.721 62.300 0.036 0.000 1.012 510 V CB -1.704 30.137 31.823 0.030 0.000 0.639 510 V HN 0.745 nan 8.190 nan 0.000 0.448 511 A N 0.228 123.063 122.820 0.025 0.000 1.929 511 A HA -0.297 4.023 4.320 0.000 0.000 0.221 511 A C 2.360 179.953 177.584 0.014 0.000 1.211 511 A CA 2.751 54.799 52.037 0.017 0.000 0.657 511 A CB -1.559 17.452 19.000 0.017 0.000 0.827 511 A HN 0.662 nan 8.150 nan 0.000 0.462 512 G N -0.213 108.597 108.800 0.017 0.000 2.587 512 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 512 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 512 G C 1.520 176.426 174.900 0.010 0.000 1.240 512 G CA 1.203 46.311 45.100 0.013 0.000 0.794 512 G HN 0.505 nan 8.290 nan 0.000 0.580 513 L N -0.232 120.999 121.223 0.013 0.000 2.034 513 L HA -0.254 4.086 4.340 0.000 0.000 0.217 513 L C 3.143 180.016 176.870 0.004 0.000 1.077 513 L CA 1.834 56.680 54.840 0.010 0.000 0.769 513 L CB -0.567 41.499 42.059 0.012 0.000 0.890 513 L HN 0.273 nan 8.230 nan 0.000 0.435 514 M N -0.577 119.025 119.600 0.004 0.000 2.159 514 M HA -0.172 4.308 4.480 0.000 0.000 0.263 514 M C 2.213 178.511 176.300 -0.003 0.000 1.063 514 M CA 1.696 56.995 55.300 -0.001 0.000 1.110 514 M CB -0.289 32.311 32.600 -0.000 0.000 1.374 514 M HN 0.221 nan 8.290 nan 0.000 0.411 515 I N -0.379 120.191 120.570 0.001 0.000 2.830 515 I HA -0.142 4.028 4.170 0.000 0.000 0.263 515 I C 1.301 177.417 176.117 -0.002 0.000 1.230 515 I CA 0.973 62.273 61.300 -0.001 0.000 1.480 515 I CB -0.567 37.434 38.000 0.001 0.000 1.095 515 I HN 0.322 nan 8.210 nan 0.000 0.455 516 T N -2.431 112.122 114.554 -0.001 0.000 3.268 516 T HA 0.283 4.633 4.350 0.000 0.000 0.258 516 T C 0.186 174.884 174.700 -0.003 0.000 0.966 516 T CA -0.411 61.687 62.100 -0.003 0.000 0.952 516 T CB -0.218 68.649 68.868 -0.001 0.000 1.132 516 T HN -0.102 nan 8.240 nan 0.000 0.536 517 T N 1.432 115.984 114.554 -0.004 0.000 2.841 517 T HA 0.466 4.816 4.350 0.000 0.000 0.283 517 T C 0.241 174.941 174.700 0.001 0.000 1.000 517 T CA -0.649 61.449 62.100 -0.004 0.000 0.977 517 T CB 2.139 71.001 68.868 -0.010 0.000 0.979 517 T HN 0.097 nan 8.240 nan 0.000 0.446 518 E N 0.336 120.544 120.200 0.013 0.000 2.541 518 E HA 0.190 4.540 4.350 0.000 0.000 0.219 518 E C -0.090 176.590 176.600 0.133 0.000 0.922 518 E CA 0.094 56.516 56.400 0.035 0.000 1.095 518 E CB 0.949 30.642 29.700 -0.011 0.000 1.112 518 E HN 0.557 nan 8.360 nan 0.000 0.516 519 C N 1.073 120.447 119.300 0.123 0.000 2.686 519 C HA 0.683 5.143 4.460 0.000 0.000 0.318 519 C C -1.250 173.763 174.990 0.039 0.000 1.160 519 C CA -0.577 58.581 59.018 0.233 0.000 1.396 519 C CB 0.269 28.221 27.740 0.354 0.000 1.924 519 C HN 0.104 nan 8.230 nan 0.000 0.471 520 M N 5.410 124.949 119.600 -0.100 0.000 2.326 520 M HA 0.559 5.039 4.480 0.000 0.000 0.306 520 M C -1.129 175.106 176.300 -0.109 0.000 1.054 520 M CA -0.635 54.553 55.300 -0.187 0.000 0.922 520 M CB 2.131 34.437 32.600 -0.490 0.000 1.632 520 M HN 0.367 nan 8.290 nan 0.000 0.436 521 V N 1.788 121.720 119.914 0.030 0.000 2.357 521 V HA 0.475 4.595 4.120 0.000 0.000 0.281 521 V C -0.342 175.840 176.094 0.146 0.000 1.015 521 V CA -0.302 62.056 62.300 0.095 0.000 0.827 521 V CB 1.718 33.581 31.823 0.066 0.000 1.018 521 V HN 0.972 nan 8.190 nan 0.000 0.432 522 T N 2.412 117.098 114.554 0.219 0.000 2.907 522 T HA 0.489 4.839 4.350 0.000 0.000 0.290 522 T C -0.489 174.230 174.700 0.032 0.000 1.066 522 T CA -0.469 61.708 62.100 0.129 0.000 1.012 522 T CB 1.778 70.732 68.868 0.144 0.000 1.184 522 T HN 0.624 nan 8.240 nan 0.000 0.522 523 D N 0.942 121.338 120.400 -0.008 0.000 2.354 523 D HA 0.311 4.951 4.640 0.000 0.000 0.238 523 D C -0.290 175.967 176.300 -0.072 0.000 1.250 523 D CA -0.072 53.910 54.000 -0.030 0.000 0.911 523 D CB 0.279 41.062 40.800 -0.029 0.000 1.163 523 D HN 0.182 nan 8.370 nan 0.000 0.456 524 L N 2.389 123.575 121.223 -0.062 0.000 2.350 524 L HA 0.275 4.615 4.340 0.000 0.000 0.275 524 L C -1.747 175.070 176.870 -0.088 0.000 1.099 524 L CA -1.887 52.905 54.840 -0.080 0.000 0.808 524 L CB 0.795 42.823 42.059 -0.053 0.000 1.149 524 L HN 0.319 nan 8.230 nan 0.000 0.442 525 P HA -0.073 nan 4.420 nan 0.000 0.314 525 P C -0.805 176.454 177.300 -0.067 0.000 1.521 525 P CA 0.786 63.827 63.100 -0.100 0.000 0.754 525 P CB -0.221 31.410 31.700 -0.114 0.000 1.692 526 K N 0.000 120.367 120.400 -0.056 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 526 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543