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 1pcq_1_L 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 KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 A N 3.138 125.955 122.820 -0.007 0.000 2.567 3 A HA 0.472 4.792 4.320 0.000 0.000 0.240 3 A C 0.443 178.021 177.584 -0.011 0.000 1.053 3 A CA 0.514 52.549 52.037 -0.003 0.000 0.755 3 A CB -0.053 18.948 19.000 0.002 0.000 0.978 3 A HN 0.638 nan 8.150 nan 0.000 0.507 4 K N 1.617 122.012 120.400 -0.009 0.000 2.139 4 K HA 0.436 4.756 4.320 0.000 0.000 0.243 4 K C -0.977 175.621 176.600 -0.003 0.000 0.983 4 K CA -0.732 55.542 56.287 -0.021 0.000 0.890 4 K CB 1.228 33.712 32.500 -0.026 0.000 1.090 4 K HN 0.718 nan 8.250 nan 0.000 0.445 5 D N 0.835 121.233 120.400 -0.004 0.000 2.278 5 D HA 0.330 4.970 4.640 0.000 0.000 0.245 5 D C -1.309 175.059 176.300 0.114 0.000 1.052 5 D CA -0.637 53.404 54.000 0.068 0.000 0.834 5 D CB 1.331 42.200 40.800 0.115 0.000 1.194 5 D HN 0.063 nan 8.370 nan 0.000 0.481 6 V N 4.199 124.148 119.914 0.058 0.000 2.444 6 V HA 0.427 4.547 4.120 0.000 0.000 0.294 6 V C 0.128 176.063 176.094 -0.264 0.000 1.022 6 V CA -0.788 61.446 62.300 -0.109 0.000 0.850 6 V CB 1.661 33.355 31.823 -0.215 0.000 0.992 6 V HN 0.402 nan 8.190 nan 0.000 0.426 7 K N 3.441 123.641 120.400 -0.333 0.000 2.259 7 K HA 0.750 5.070 4.320 0.000 0.000 0.252 7 K C -1.580 174.703 176.600 -0.529 0.000 0.936 7 K CA -0.449 55.574 56.287 -0.441 0.000 0.810 7 K CB 1.937 34.068 32.500 -0.615 0.000 1.143 7 K HN 0.511 nan 8.250 nan 0.000 0.427 8 F N 1.139 121.054 119.950 -0.059 0.000 2.520 8 F HA 0.395 4.922 4.527 0.000 0.000 0.322 8 F C 1.142 176.917 175.800 -0.041 0.000 1.103 8 F CA 0.101 58.083 58.000 -0.031 0.000 0.926 8 F CB 2.059 41.049 39.000 -0.017 0.000 1.154 8 F HN 0.837 nan 8.300 nan 0.000 0.453 9 G N 2.887 111.804 108.800 0.195 0.000 2.602 9 G HA2 -0.484 3.476 3.960 0.000 0.000 0.310 9 G HA3 -0.484 3.476 3.960 0.000 0.000 0.310 9 G C 0.989 175.916 174.900 0.045 0.000 1.183 9 G CA 1.085 46.247 45.100 0.104 0.000 0.979 9 G HN 0.695 nan 8.290 nan 0.000 0.545 10 N N 0.973 119.691 118.700 0.030 0.000 2.025 10 N HA -0.067 4.673 4.740 0.000 0.000 0.194 10 N C 1.878 177.374 175.510 -0.023 0.000 1.044 10 N CA 2.280 55.333 53.050 0.004 0.000 0.851 10 N CB -0.330 38.159 38.487 0.002 0.000 1.036 10 N HN 0.554 nan 8.380 nan 0.000 0.422 11 D N 0.225 120.603 120.400 -0.035 0.000 2.126 11 D HA -0.217 4.423 4.640 0.000 0.000 0.190 11 D C 1.809 178.016 176.300 -0.154 0.000 1.001 11 D CA 1.613 55.556 54.000 -0.097 0.000 0.841 11 D CB -0.885 39.846 40.800 -0.116 0.000 0.949 11 D HN 0.416 nan 8.370 nan 0.000 0.446 12 A N 0.639 123.371 122.820 -0.147 0.000 1.948 12 A HA -0.247 4.073 4.320 0.000 0.000 0.220 12 A C 2.214 179.751 177.584 -0.077 0.000 1.177 12 A CA 1.778 53.720 52.037 -0.159 0.000 0.636 12 A CB -0.431 18.521 19.000 -0.079 0.000 0.815 12 A HN 0.156 nan 8.150 nan 0.000 0.449 13 R N -1.335 119.141 120.500 -0.040 0.000 2.066 13 R HA 0.040 4.380 4.340 0.000 0.000 0.224 13 R C 2.099 178.389 176.300 -0.017 0.000 1.122 13 R CA 1.023 57.116 56.100 -0.012 0.000 0.974 13 R CB -0.552 29.749 30.300 0.001 0.000 0.871 13 R HN 0.333 nan 8.270 nan 0.000 0.435 14 V N 1.976 121.873 119.914 -0.029 0.000 2.278 14 V HA -0.342 3.778 4.120 0.000 0.000 0.251 14 V C 2.202 178.279 176.094 -0.029 0.000 1.062 14 V CA 1.792 64.075 62.300 -0.028 0.000 1.038 14 V CB -0.370 31.431 31.823 -0.036 0.000 0.646 14 V HN 0.217 nan 8.190 nan 0.000 0.447 15 K N -0.839 119.527 120.400 -0.056 0.000 2.002 15 K HA -0.095 4.225 4.320 0.000 0.000 0.209 15 K C 2.090 178.702 176.600 0.020 0.000 1.048 15 K CA 1.667 57.934 56.287 -0.033 0.000 0.930 15 K CB -0.756 31.684 32.500 -0.100 0.000 0.714 15 K HN 0.391 nan 8.250 nan 0.000 0.438 16 M N 0.181 119.795 119.600 0.024 0.000 2.144 16 M HA -0.221 4.259 4.480 0.000 0.000 0.260 16 M C 1.962 178.279 176.300 0.029 0.000 1.067 16 M CA 1.223 56.548 55.300 0.042 0.000 1.095 16 M CB -0.178 32.446 32.600 0.040 0.000 1.365 16 M HN 0.080 nan 8.290 nan 0.000 0.406 17 L N 0.360 121.593 121.223 0.016 0.000 1.988 17 L HA -0.185 4.155 4.340 0.000 0.000 0.207 17 L C 2.316 179.194 176.870 0.014 0.000 1.071 17 L CA 1.895 56.743 54.840 0.013 0.000 0.744 17 L CB -0.700 41.363 42.059 0.007 0.000 0.893 17 L HN 0.184 nan 8.230 nan 0.000 0.433 18 R N -0.313 120.195 120.500 0.012 0.000 2.103 18 R HA -0.160 4.180 4.340 0.000 0.000 0.242 18 R C 2.164 178.476 176.300 0.019 0.000 1.142 18 R CA 1.311 57.419 56.100 0.013 0.000 0.960 18 R CB -1.238 29.069 30.300 0.012 0.000 0.858 18 R HN 0.619 nan 8.270 nan 0.000 0.439 19 G N 0.826 109.643 108.800 0.027 0.000 2.459 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 19 G C 1.443 176.356 174.900 0.021 0.000 1.183 19 G CA 0.919 46.037 45.100 0.030 0.000 0.776 19 G HN 0.292 nan 8.290 nan 0.000 0.552 20 V N 1.091 121.017 119.914 0.021 0.000 2.307 20 V HA -0.195 3.925 4.120 0.000 0.000 0.245 20 V C 2.280 178.382 176.094 0.013 0.000 1.045 20 V CA 2.760 65.069 62.300 0.016 0.000 1.024 20 V CB -0.887 30.947 31.823 0.018 0.000 0.651 20 V HN 0.527 nan 8.190 nan 0.000 0.449 21 N N -0.378 118.329 118.700 0.012 0.000 2.096 21 N HA -0.225 4.515 4.740 0.000 0.000 0.195 21 N C 1.764 177.279 175.510 0.008 0.000 1.017 21 N CA 1.910 54.966 53.050 0.010 0.000 0.870 21 N CB -0.294 38.198 38.487 0.009 0.000 1.024 21 N HN 0.465 nan 8.380 nan 0.000 0.434 22 V N 1.548 121.468 119.914 0.009 0.000 2.307 22 V HA -0.192 3.928 4.120 0.000 0.000 0.245 22 V C 2.206 178.303 176.094 0.006 0.000 1.045 22 V CA 1.237 63.542 62.300 0.008 0.000 1.024 22 V CB -0.548 31.280 31.823 0.009 0.000 0.651 22 V HN 0.393 nan 8.190 nan 0.000 0.449 23 L N 0.149 121.376 121.223 0.007 0.000 1.970 23 L HA -0.232 4.108 4.340 0.000 0.000 0.212 23 L C 2.621 179.492 176.870 0.003 0.000 1.071 23 L CA 2.503 57.345 54.840 0.004 0.000 0.751 23 L CB -0.784 41.278 42.059 0.004 0.000 0.889 23 L HN 0.378 nan 8.230 nan 0.000 0.432 24 A N -0.355 122.468 122.820 0.005 0.000 1.883 24 A HA -0.274 4.046 4.320 0.000 0.000 0.217 24 A C 1.813 179.400 177.584 0.004 0.000 1.186 24 A CA 2.094 54.134 52.037 0.005 0.000 0.624 24 A CB -0.750 18.255 19.000 0.007 0.000 0.822 24 A HN 0.550 nan 8.150 nan 0.000 0.444 25 D N -0.197 120.205 120.400 0.004 0.000 2.218 25 D HA -0.008 4.632 4.640 0.000 0.000 0.204 25 D C 2.097 178.398 176.300 0.002 0.000 0.976 25 D CA 1.339 55.341 54.000 0.003 0.000 0.853 25 D CB -0.273 40.529 40.800 0.003 0.000 0.939 25 D HN 0.460 nan 8.370 nan 0.000 0.481 26 A N 0.135 122.956 122.820 0.001 0.000 1.930 26 A HA -0.035 4.285 4.320 0.000 0.000 0.215 26 A C 2.285 179.869 177.584 -0.001 0.000 1.176 26 A CA 0.707 52.744 52.037 0.000 0.000 0.632 26 A CB -0.358 18.642 19.000 -0.000 0.000 0.819 26 A HN 0.181 nan 8.150 nan 0.000 0.445 27 V N 0.816 120.730 119.914 -0.001 0.000 2.992 27 V HA -0.083 4.037 4.120 0.000 0.000 0.250 27 V C 2.325 178.419 176.094 -0.001 0.000 1.090 27 V CA 1.824 64.122 62.300 -0.002 0.000 1.101 27 V CB -0.351 31.470 31.823 -0.004 0.000 0.743 27 V HN 0.784 nan 8.190 nan 0.000 0.468 28 K N 0.664 121.065 120.400 0.001 0.000 2.365 28 K HA -0.036 4.284 4.320 0.000 0.000 0.199 28 K C 1.534 178.135 176.600 0.002 0.000 1.045 28 K CA 1.666 57.955 56.287 0.002 0.000 0.962 28 K CB -0.418 32.084 32.500 0.003 0.000 0.759 28 K HN 0.491 nan 8.250 nan 0.000 0.469 29 V N -0.211 119.703 119.914 0.001 0.000 3.510 29 V HA -0.031 4.089 4.120 0.000 0.000 0.270 29 V C 1.685 177.779 176.094 0.000 0.000 1.201 29 V CA 1.254 63.554 62.300 0.001 0.000 1.166 29 V CB -0.866 30.957 31.823 0.001 0.000 0.825 29 V HN 0.489 nan 8.190 nan 0.000 0.484 30 T N -3.373 111.180 114.554 -0.001 0.000 3.069 30 T HA 0.220 4.570 4.350 0.000 0.000 0.252 30 T C 1.401 176.100 174.700 -0.002 0.000 1.053 30 T CA 0.444 62.542 62.100 -0.002 0.000 0.964 30 T CB 0.497 69.362 68.868 -0.004 0.000 1.005 30 T HN 0.320 nan 8.240 nan 0.000 0.532 31 L N 2.737 123.960 121.223 -0.000 0.000 2.005 31 L HA 0.344 4.684 4.340 0.000 0.000 0.207 31 L C 1.711 178.580 176.870 -0.000 0.000 1.072 31 L CA 1.467 56.307 54.840 0.000 0.000 0.744 31 L CB -1.373 40.688 42.059 0.003 0.000 0.895 31 L HN 0.402 nan 8.230 nan 0.000 0.433 32 G N -0.516 108.286 108.800 0.002 0.000 2.492 32 G HA2 -0.016 3.944 3.960 0.000 0.000 0.308 32 G HA3 -0.016 3.944 3.960 0.000 0.000 0.308 32 G C -1.573 173.323 174.900 -0.008 0.000 1.323 32 G CA 0.339 45.439 45.100 0.001 0.000 1.132 32 G HN 0.414 nan 8.290 nan 0.000 0.630 33 P HA 0.154 nan 4.420 nan 0.000 0.245 33 P C 0.264 177.554 177.300 -0.017 0.000 1.206 33 P CA 0.797 63.884 63.100 -0.021 0.000 0.781 33 P CB 0.527 32.206 31.700 -0.035 0.000 0.994 34 K N 0.725 121.119 120.400 -0.011 0.000 3.163 34 K HA 0.325 4.645 4.320 0.000 0.000 0.186 34 K C 0.618 177.217 176.600 -0.002 0.000 1.111 34 K CA -0.357 55.926 56.287 -0.007 0.000 0.918 34 K CB 1.178 33.675 32.500 -0.005 0.000 1.059 34 K HN -0.014 nan 8.250 nan 0.000 0.558 35 G N 1.197 109.995 108.800 -0.003 0.000 2.614 35 G HA2 0.058 4.018 3.960 0.000 0.000 0.239 35 G HA3 0.058 4.018 3.960 0.000 0.000 0.239 35 G C 0.261 175.161 174.900 -0.001 0.000 1.240 35 G CA -0.427 44.672 45.100 -0.001 0.000 0.842 35 G HN 0.201 nan 8.290 nan 0.000 0.584 36 R N 0.170 120.669 120.500 -0.000 0.000 2.583 36 R HA 0.176 4.516 4.340 0.000 0.000 0.268 36 R C 0.573 176.872 176.300 -0.002 0.000 1.101 36 R CA -0.415 55.685 56.100 -0.000 0.000 1.180 36 R CB 0.270 30.570 30.300 0.000 0.000 1.128 36 R HN 0.755 nan 8.270 nan 0.000 0.568 37 N N -0.204 118.495 118.700 -0.002 0.000 2.489 37 N HA 0.355 5.095 4.740 0.000 0.000 0.284 37 N C -0.719 174.790 175.510 -0.002 0.000 1.158 37 N CA -0.675 52.373 53.050 -0.002 0.000 0.965 37 N CB 1.545 40.031 38.487 -0.002 0.000 1.195 37 N HN 0.050 nan 8.380 nan 0.000 0.506 38 V N 1.282 121.195 119.914 -0.002 0.000 2.555 38 V HA 0.264 4.384 4.120 0.000 0.000 0.302 38 V C -0.031 176.062 176.094 -0.002 0.000 1.038 38 V CA -0.847 61.452 62.300 -0.002 0.000 0.887 38 V CB 1.973 33.795 31.823 -0.003 0.000 0.991 38 V HN 0.406 nan 8.190 nan 0.000 0.434 39 V N 5.889 125.802 119.914 -0.002 0.000 2.394 39 V HA 0.437 4.557 4.120 0.000 0.000 0.282 39 V C -0.533 175.560 176.094 -0.002 0.000 1.031 39 V CA -0.538 61.761 62.300 -0.002 0.000 0.881 39 V CB 1.423 33.245 31.823 -0.002 0.000 0.982 39 V HN 0.491 nan 8.190 nan 0.000 0.451 40 L N 4.268 125.490 121.223 -0.001 0.000 2.316 40 L HA 0.505 4.845 4.340 0.000 0.000 0.280 40 L C 0.047 176.917 176.870 0.001 0.000 1.006 40 L CA -0.301 54.538 54.840 -0.001 0.000 0.836 40 L CB 1.011 43.069 42.059 -0.001 0.000 1.221 40 L HN 0.615 nan 8.230 nan 0.000 0.418 41 D N 3.338 123.737 120.400 -0.001 0.000 2.362 41 D HA 0.228 4.868 4.640 0.000 0.000 0.238 41 D C -0.135 176.168 176.300 0.006 0.000 1.212 41 D CA 0.438 54.438 54.000 -0.000 0.000 0.902 41 D CB 0.822 41.618 40.800 -0.007 0.000 1.180 41 D HN 0.418 nan 8.370 nan 0.000 0.445 42 K N 0.271 120.677 120.400 0.011 0.000 2.557 42 K HA 0.221 4.541 4.320 0.000 0.000 0.261 42 K C 0.444 177.066 176.600 0.036 0.000 0.932 42 K CA -0.530 55.776 56.287 0.032 0.000 0.829 42 K CB 1.211 33.735 32.500 0.040 0.000 1.358 42 K HN 0.377 nan 8.250 nan 0.000 0.430 43 S N 2.057 117.799 115.700 0.071 0.000 2.472 43 S HA -0.042 4.428 4.470 0.000 0.000 0.213 43 S C 0.617 175.197 174.600 -0.033 0.000 1.064 43 S CA 0.947 59.151 58.200 0.007 0.000 1.144 43 S CB -0.525 62.738 63.200 0.105 0.000 1.085 43 S HN 0.453 nan 8.310 nan 0.000 0.405 44 F N 2.363 122.306 119.950 -0.010 0.000 2.429 44 F HA 0.552 5.079 4.527 -0.000 0.000 0.348 44 F C 1.403 177.198 175.800 -0.009 0.000 1.109 44 F CA 0.189 58.184 58.000 -0.009 0.000 1.232 44 F CB -0.387 38.607 39.000 -0.009 0.000 1.157 44 F HN 0.672 nan 8.300 nan 0.000 0.564 45 G N 0.729 109.614 108.800 0.143 0.000 2.725 45 G HA2 0.209 4.169 3.960 0.000 0.000 0.220 45 G HA3 0.209 4.169 3.960 0.000 0.000 0.220 45 G C -0.658 174.269 174.900 0.044 0.000 1.357 45 G CA -0.747 44.403 45.100 0.083 0.000 0.866 45 G HN 1.133 nan 8.290 nan 0.000 0.548 46 A N 1.108 123.947 122.820 0.032 0.000 2.351 46 A HA 0.792 5.112 4.320 0.000 0.000 0.257 46 A C -0.676 176.918 177.584 0.017 0.000 1.087 46 A CA -0.003 52.045 52.037 0.018 0.000 0.798 46 A CB -0.079 18.929 19.000 0.014 0.000 1.033 46 A HN 0.932 nan 8.150 nan 0.000 0.488 47 P HA 0.241 nan 4.420 nan 0.000 0.275 47 P C -0.358 176.947 177.300 0.008 0.000 1.270 47 P CA -0.018 63.087 63.100 0.008 0.000 0.791 47 P CB 0.296 31.997 31.700 0.002 0.000 1.089 48 T N 0.584 115.141 114.554 0.006 0.000 2.792 48 T HA 0.525 4.875 4.350 0.000 0.000 0.280 48 T C 0.086 174.787 174.700 0.001 0.000 0.990 48 T CA -0.358 61.744 62.100 0.004 0.000 0.960 48 T CB 0.107 68.977 68.868 0.004 0.000 0.939 48 T HN 0.159 nan 8.240 nan 0.000 0.439 49 I N 2.706 123.276 120.570 0.000 0.000 2.359 49 I HA 0.541 4.711 4.170 0.000 0.000 0.294 49 I C 0.440 176.555 176.117 -0.002 0.000 0.987 49 I CA -0.548 60.752 61.300 -0.001 0.000 1.225 49 I CB 1.717 39.716 38.000 -0.001 0.000 1.366 49 I HN 0.444 nan 8.210 nan 0.000 0.466 50 T N 4.268 118.820 114.554 -0.003 0.000 2.923 50 T HA 0.320 4.670 4.350 0.000 0.000 0.311 50 T C -0.059 174.639 174.700 -0.004 0.000 1.183 50 T CA -0.542 61.556 62.100 -0.004 0.000 1.020 50 T CB 1.751 70.616 68.868 -0.004 0.000 1.165 50 T HN 0.650 nan 8.240 nan 0.000 0.482 51 K N 1.616 122.013 120.400 -0.005 0.000 2.414 51 K HA 0.243 4.563 4.320 0.000 0.000 0.204 51 K C -0.576 176.020 176.600 -0.006 0.000 1.026 51 K CA -0.138 56.146 56.287 -0.005 0.000 1.108 51 K CB 0.450 32.947 32.500 -0.006 0.000 0.855 51 K HN 0.399 nan 8.250 nan 0.000 0.517 52 D N -0.594 119.802 120.400 -0.007 0.000 2.460 52 D HA 0.163 4.803 4.640 0.000 0.000 0.232 52 D C 1.157 177.451 176.300 -0.010 0.000 1.079 52 D CA -0.436 53.559 54.000 -0.009 0.000 0.864 52 D CB 1.171 41.965 40.800 -0.010 0.000 1.048 52 D HN 0.139 nan 8.370 nan 0.000 0.523 53 G N 2.333 111.127 108.800 -0.010 0.000 2.556 53 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 53 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 53 G C 1.538 176.430 174.900 -0.014 0.000 1.156 53 G CA 1.163 46.257 45.100 -0.011 0.000 0.766 53 G HN 0.474 nan 8.290 nan 0.000 0.583 54 V N 0.611 120.515 119.914 -0.018 0.000 2.282 54 V HA -0.219 3.901 4.120 0.000 0.000 0.249 54 V C 3.077 179.161 176.094 -0.017 0.000 1.057 54 V CA 2.366 64.654 62.300 -0.021 0.000 1.032 54 V CB -0.727 31.081 31.823 -0.025 0.000 0.645 54 V HN 0.403 nan 8.190 nan 0.000 0.447 55 S N -0.679 115.013 115.700 -0.014 0.000 2.382 55 S HA -0.151 4.319 4.470 0.000 0.000 0.228 55 S C 1.936 176.530 174.600 -0.010 0.000 1.027 55 S CA 1.468 59.661 58.200 -0.012 0.000 0.991 55 S CB -0.119 63.075 63.200 -0.010 0.000 0.823 55 S HN 0.374 nan 8.310 nan 0.000 0.469 56 V N 1.716 121.624 119.914 -0.010 0.000 2.244 56 V HA -0.168 3.952 4.120 0.000 0.000 0.244 56 V C 2.636 178.725 176.094 -0.009 0.000 1.042 56 V CA 1.720 64.016 62.300 -0.008 0.000 1.006 56 V CB -1.237 30.582 31.823 -0.007 0.000 0.641 56 V HN 0.529 nan 8.190 nan 0.000 0.446 57 A N 0.300 123.114 122.820 -0.011 0.000 1.892 57 A HA -0.341 3.979 4.320 0.000 0.000 0.218 57 A C 2.362 179.939 177.584 -0.012 0.000 1.188 57 A CA 2.528 54.558 52.037 -0.012 0.000 0.631 57 A CB -0.745 18.246 19.000 -0.015 0.000 0.822 57 A HN 0.523 nan 8.150 nan 0.000 0.447 58 R N -0.655 119.837 120.500 -0.014 0.000 2.154 58 R HA -0.236 4.104 4.340 0.000 0.000 0.248 58 R C 1.764 178.056 176.300 -0.012 0.000 1.155 58 R CA 2.043 58.134 56.100 -0.014 0.000 0.979 58 R CB -0.207 30.084 30.300 -0.015 0.000 0.869 58 R HN 0.482 nan 8.270 nan 0.000 0.452 59 E N -0.167 120.027 120.200 -0.010 0.000 2.299 59 E HA 0.073 4.423 4.350 0.000 0.000 0.193 59 E C -0.115 176.481 176.600 -0.007 0.000 0.998 59 E CA 0.198 56.593 56.400 -0.008 0.000 0.851 59 E CB 0.228 29.924 29.700 -0.006 0.000 0.795 59 E HN 0.210 nan 8.360 nan 0.000 0.492 60 I N 1.874 122.440 120.570 -0.007 0.000 2.471 60 I HA 0.167 4.337 4.170 0.000 0.000 0.286 60 I C 0.133 176.246 176.117 -0.005 0.000 1.079 60 I CA 0.361 61.658 61.300 -0.005 0.000 1.398 60 I CB 0.468 38.466 38.000 -0.003 0.000 1.403 60 I HN 0.058 nan 8.210 nan 0.000 0.530 61 E N 6.917 127.115 120.200 -0.004 0.000 2.343 61 E HA 0.460 4.810 4.350 0.000 0.000 0.286 61 E C -1.783 174.815 176.600 -0.003 0.000 0.915 61 E CA -0.562 55.835 56.400 -0.005 0.000 0.784 61 E CB 1.835 31.530 29.700 -0.008 0.000 1.251 61 E HN 0.447 nan 8.360 nan 0.000 0.407 62 L N 3.220 124.442 121.223 -0.001 0.000 2.358 62 L HA 0.414 4.754 4.340 0.000 0.000 0.268 62 L C 1.497 178.368 176.870 0.002 0.000 1.032 62 L CA -0.484 54.358 54.840 0.004 0.000 0.805 62 L CB 1.427 43.494 42.059 0.013 0.000 1.253 62 L HN 0.742 nan 8.230 nan 0.000 0.452 63 E N 0.404 120.608 120.200 0.007 0.000 2.051 63 E HA -0.156 4.194 4.350 0.000 0.000 0.189 63 E C 0.439 177.044 176.600 0.009 0.000 0.979 63 E CA 0.381 56.784 56.400 0.004 0.000 0.803 63 E CB 0.269 29.972 29.700 0.006 0.000 0.761 63 E HN 0.632 nan 8.360 nan 0.000 0.451 64 D N 1.997 122.414 120.400 0.028 0.000 2.357 64 D HA -0.029 4.611 4.640 0.000 0.000 0.265 64 D C -0.657 175.676 176.300 0.055 0.000 1.334 64 D CA 0.128 54.164 54.000 0.060 0.000 0.984 64 D CB 0.226 41.076 40.800 0.082 0.000 1.077 64 D HN 0.110 nan 8.370 nan 0.000 0.514 65 K N 2.600 122.992 120.400 -0.014 0.000 2.402 65 K HA 0.058 4.378 4.320 0.000 0.000 0.265 65 K C 0.661 177.224 176.600 -0.062 0.000 0.978 65 K CA -0.377 55.837 56.287 -0.122 0.000 0.913 65 K CB 0.646 32.983 32.500 -0.271 0.000 0.954 65 K HN 0.327 nan 8.250 nan 0.000 0.511 66 F N -1.568 118.369 119.950 -0.021 0.000 2.523 66 F HA -0.356 4.171 4.527 -0.000 0.000 0.749 66 F C 1.983 177.773 175.800 -0.016 0.000 0.485 66 F CA 1.755 59.741 58.000 -0.023 0.000 0.779 66 F CB -1.460 37.524 39.000 -0.027 0.000 1.624 66 F HN 0.760 nan 8.300 nan 0.000 0.277 67 E N 0.278 120.613 120.200 0.225 0.000 2.065 67 E HA -0.308 4.042 4.350 0.000 0.000 0.201 67 E C 1.621 178.263 176.600 0.069 0.000 1.016 67 E CA 1.928 58.393 56.400 0.109 0.000 0.818 67 E CB -0.364 29.384 29.700 0.082 0.000 0.749 67 E HN 0.456 nan 8.360 nan 0.000 0.453 68 N N -0.099 118.630 118.700 0.048 0.000 2.061 68 N HA -0.195 4.545 4.740 0.000 0.000 0.193 68 N C 1.717 177.234 175.510 0.012 0.000 1.030 68 N CA 1.638 54.697 53.050 0.015 0.000 0.856 68 N CB -0.038 38.442 38.487 -0.012 0.000 1.023 68 N HN 0.145 nan 8.380 nan 0.000 0.424 69 M N -0.764 118.846 119.600 0.016 0.000 2.086 69 M HA -0.064 4.417 4.480 0.000 0.000 0.261 69 M C 2.247 178.566 176.300 0.030 0.000 1.067 69 M CA 1.596 56.904 55.300 0.013 0.000 1.116 69 M CB -0.857 31.753 32.600 0.018 0.000 1.348 69 M HN 0.313 nan 8.290 nan 0.000 0.407 70 G N 0.416 109.246 108.800 0.050 0.000 2.599 70 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 70 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 70 G C 1.595 176.512 174.900 0.027 0.000 1.193 70 G CA 1.501 46.627 45.100 0.043 0.000 0.778 70 G HN 0.559 nan 8.290 nan 0.000 0.589 71 A N -0.562 122.272 122.820 0.023 0.000 1.897 71 A HA -0.006 4.314 4.320 0.000 0.000 0.215 71 A C 2.384 179.972 177.584 0.007 0.000 1.181 71 A CA 1.898 53.943 52.037 0.014 0.000 0.620 71 A CB -0.368 18.638 19.000 0.011 0.000 0.821 71 A HN 0.319 nan 8.150 nan 0.000 0.443 72 Q N -0.860 118.943 119.800 0.005 0.000 2.297 72 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 72 Q C 1.968 177.969 176.000 0.000 0.000 0.981 72 Q CA 1.396 57.198 55.803 -0.001 0.000 0.876 72 Q CB -0.432 28.303 28.738 -0.005 0.000 0.921 72 Q HN 0.773 nan 8.270 nan 0.000 0.446 73 M N -0.813 118.792 119.600 0.008 0.000 2.134 73 M HA -0.124 4.356 4.480 0.000 0.000 0.262 73 M C 2.175 178.481 176.300 0.010 0.000 1.076 73 M CA 0.930 56.237 55.300 0.012 0.000 1.143 73 M CB -0.028 32.585 32.600 0.022 0.000 1.346 73 M HN -0.058 nan 8.290 nan 0.000 0.421 74 V N 0.548 120.469 119.914 0.012 0.000 2.332 74 V HA -0.311 3.809 4.120 0.000 0.000 0.248 74 V C 2.137 178.227 176.094 -0.007 0.000 1.055 74 V CA 1.781 64.086 62.300 0.009 0.000 1.038 74 V CB -0.770 31.061 31.823 0.012 0.000 0.651 74 V HN 0.437 nan 8.190 nan 0.000 0.450 75 K N -0.348 120.046 120.400 -0.010 0.000 2.063 75 K HA -0.256 4.064 4.320 0.000 0.000 0.208 75 K C 2.300 178.877 176.600 -0.039 0.000 1.048 75 K CA 1.902 58.175 56.287 -0.022 0.000 0.928 75 K CB -0.186 32.304 32.500 -0.017 0.000 0.713 75 K HN 0.533 nan 8.250 nan 0.000 0.442 76 E N 0.436 120.616 120.200 -0.034 0.000 2.072 76 E HA -0.154 4.196 4.350 0.000 0.000 0.191 76 E C 2.029 178.572 176.600 -0.095 0.000 0.985 76 E CA 0.839 57.209 56.400 -0.049 0.000 0.801 76 E CB 0.181 29.865 29.700 -0.027 0.000 0.750 76 E HN 0.034 nan 8.360 nan 0.000 0.452 77 V N 1.157 121.025 119.914 -0.077 0.000 2.233 77 V HA -0.298 3.822 4.120 0.000 0.000 0.247 77 V C 2.415 178.361 176.094 -0.247 0.000 1.050 77 V CA 2.064 64.292 62.300 -0.121 0.000 1.010 77 V CB -0.663 31.172 31.823 0.020 0.000 0.637 77 V HN 0.425 nan 8.190 nan 0.000 0.444 78 A N -1.075 121.671 122.820 -0.123 0.000 1.972 78 A HA -0.234 4.086 4.320 0.000 0.000 0.219 78 A C 2.542 180.035 177.584 -0.152 0.000 1.169 78 A CA 2.205 54.176 52.037 -0.110 0.000 0.635 78 A CB -0.753 18.218 19.000 -0.047 0.000 0.810 78 A HN 0.546 nan 8.150 nan 0.000 0.446 79 S N -0.625 114.987 115.700 -0.146 0.000 2.382 79 S HA -0.186 4.284 4.470 0.000 0.000 0.228 79 S C 2.038 176.517 174.600 -0.201 0.000 1.027 79 S CA 1.859 59.979 58.200 -0.135 0.000 0.991 79 S CB -0.288 62.856 63.200 -0.093 0.000 0.823 79 S HN 0.595 nan 8.310 nan 0.000 0.469 80 K N 0.441 120.638 120.400 -0.339 0.000 2.148 80 K HA 0.074 4.394 4.320 0.000 0.000 0.204 80 K C 2.327 178.607 176.600 -0.533 0.000 1.050 80 K CA 0.853 56.861 56.287 -0.465 0.000 0.942 80 K CB -0.405 31.693 32.500 -0.671 0.000 0.724 80 K HN 0.445 nan 8.250 nan 0.000 0.446 81 A N 1.996 124.448 122.820 -0.613 0.000 1.859 81 A HA -0.288 4.032 4.320 0.000 0.000 0.217 81 A C 1.972 179.511 177.584 -0.075 0.000 1.198 81 A CA 2.005 53.941 52.037 -0.168 0.000 0.629 81 A CB -0.953 18.027 19.000 -0.033 0.000 0.830 81 A HN 0.359 nan 8.150 nan 0.000 0.446 82 N N 0.127 118.761 118.700 -0.109 0.000 2.137 82 N HA -0.190 4.551 4.740 0.000 0.000 0.190 82 N C 0.931 176.386 175.510 -0.091 0.000 1.017 82 N CA 1.845 54.836 53.050 -0.097 0.000 0.859 82 N CB -0.367 38.061 38.487 -0.099 0.000 1.002 82 N HN 0.466 nan 8.380 nan 0.000 0.428 83 D N -0.116 120.233 120.400 -0.084 0.000 2.264 83 D HA -0.034 4.606 4.640 0.000 0.000 0.208 83 D C 0.867 177.169 176.300 0.004 0.000 0.966 83 D CA 0.598 54.573 54.000 -0.042 0.000 0.864 83 D CB -0.072 40.699 40.800 -0.048 0.000 0.933 83 D HN 0.315 nan 8.370 nan 0.000 0.499 84 A N -0.908 121.924 122.820 0.019 0.000 2.574 84 A HA 0.711 5.031 4.320 0.000 0.000 0.283 84 A C 1.018 178.645 177.584 0.071 0.000 1.270 84 A CA 0.488 52.571 52.037 0.075 0.000 0.945 84 A CB 0.467 19.559 19.000 0.154 0.000 1.127 84 A HN 0.145 nan 8.150 nan 0.000 0.522 85 A N -2.373 120.466 122.820 0.033 0.000 1.703 85 A HA 0.548 4.868 4.320 0.000 0.000 0.152 85 A C 1.278 178.841 177.584 -0.034 0.000 1.447 85 A CA 0.836 52.888 52.037 0.024 0.000 1.675 85 A CB -0.507 18.506 19.000 0.022 0.000 1.582 85 A HN 1.679 nan 8.150 nan 0.000 0.983 86 G N -1.026 107.685 108.800 -0.149 0.000 2.902 86 G HA2 0.200 4.160 3.960 0.000 0.000 0.215 86 G HA3 0.200 4.160 3.960 0.000 0.000 0.215 86 G C -0.453 174.310 174.900 -0.228 0.000 0.976 86 G CA 0.740 45.616 45.100 -0.374 0.000 0.794 86 G HN 0.768 nan 8.290 nan 0.000 0.557 87 D N -2.033 118.297 120.400 -0.117 0.000 2.779 87 D HA 0.495 5.135 4.640 0.000 0.000 0.331 87 D C 0.951 177.224 176.300 -0.044 0.000 1.331 87 D CA 0.464 54.420 54.000 -0.074 0.000 0.866 87 D CB 1.003 41.774 40.800 -0.048 0.000 1.409 87 D HN 1.105 nan 8.370 nan 0.000 0.486 88 G N -0.516 108.267 108.800 -0.028 0.000 2.218 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 88 G C 1.080 175.973 174.900 -0.012 0.000 0.994 88 G CA 0.944 46.038 45.100 -0.009 0.000 0.637 88 G HN 0.496 nan 8.290 nan 0.000 0.505 89 T N 1.389 115.925 114.554 -0.031 0.000 2.649 89 T HA -0.229 4.121 4.350 0.000 0.000 0.268 89 T C 2.443 177.131 174.700 -0.020 0.000 1.036 89 T CA 2.711 64.790 62.100 -0.035 0.000 1.157 89 T CB -0.662 68.180 68.868 -0.043 0.000 0.861 89 T HN 0.546 nan 8.240 nan 0.000 0.445 90 T N 1.575 116.120 114.554 -0.015 0.000 2.857 90 T HA -0.075 4.275 4.350 0.000 0.000 0.266 90 T C 2.334 177.034 174.700 0.000 0.000 1.048 90 T CA 1.563 63.658 62.100 -0.008 0.000 1.139 90 T CB -0.629 68.235 68.868 -0.007 0.000 0.874 90 T HN 0.464 nan 8.240 nan 0.000 0.455 91 T N 2.293 116.849 114.554 0.004 0.000 2.737 91 T HA 0.010 4.360 4.350 0.000 0.000 0.265 91 T C 2.481 177.193 174.700 0.019 0.000 1.038 91 T CA 1.064 63.171 62.100 0.012 0.000 1.144 91 T CB -0.741 68.136 68.868 0.014 0.000 0.866 91 T HN 0.412 nan 8.240 nan 0.000 0.434 92 A N 1.852 124.686 122.820 0.023 0.000 1.894 92 A HA -0.276 4.044 4.320 0.000 0.000 0.220 92 A C 2.555 180.155 177.584 0.026 0.000 1.237 92 A CA 2.723 54.781 52.037 0.035 0.000 0.660 92 A CB -1.641 17.374 19.000 0.025 0.000 0.835 92 A HN 0.510 nan 8.150 nan 0.000 0.461 93 T N -0.434 114.127 114.554 0.012 0.000 2.684 93 T HA -0.125 4.225 4.350 0.000 0.000 0.267 93 T C 1.874 176.582 174.700 0.013 0.000 1.036 93 T CA 1.715 63.821 62.100 0.010 0.000 1.148 93 T CB -0.585 68.284 68.868 0.001 0.000 0.863 93 T HN 0.204 nan 8.240 nan 0.000 0.436 94 V N 1.256 121.177 119.914 0.012 0.000 2.490 94 V HA -0.096 4.024 4.120 0.000 0.000 0.250 94 V C 2.414 178.517 176.094 0.015 0.000 1.061 94 V CA 1.379 63.687 62.300 0.012 0.000 1.064 94 V CB -0.698 31.131 31.823 0.010 0.000 0.670 94 V HN 0.397 nan 8.190 nan 0.000 0.461 95 L N -0.183 121.052 121.223 0.020 0.000 2.068 95 L HA -0.022 4.318 4.340 0.000 0.000 0.204 95 L C 2.769 179.654 176.870 0.024 0.000 1.076 95 L CA 1.282 56.135 54.840 0.022 0.000 0.753 95 L CB -0.759 41.316 42.059 0.028 0.000 0.910 95 L HN 0.314 nan 8.230 nan 0.000 0.439 96 A N -0.304 122.534 122.820 0.029 0.000 1.884 96 A HA -0.350 3.970 4.320 0.000 0.000 0.219 96 A C 2.244 179.841 177.584 0.023 0.000 1.197 96 A CA 2.285 54.340 52.037 0.030 0.000 0.637 96 A CB -0.826 18.194 19.000 0.033 0.000 0.827 96 A HN 0.524 nan 8.150 nan 0.000 0.450 97 Q N -0.640 119.171 119.800 0.018 0.000 2.112 97 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 97 Q C 2.184 178.193 176.000 0.014 0.000 0.987 97 Q CA 1.879 57.691 55.803 0.015 0.000 0.858 97 Q CB -0.359 28.387 28.738 0.012 0.000 0.905 97 Q HN 0.630 nan 8.270 nan 0.000 0.420 98 A N 0.614 123.443 122.820 0.014 0.000 1.902 98 A HA -0.151 4.169 4.320 0.000 0.000 0.217 98 A C 1.952 179.543 177.584 0.013 0.000 1.181 98 A CA 1.459 53.504 52.037 0.013 0.000 0.623 98 A CB -0.555 18.453 19.000 0.013 0.000 0.818 98 A HN 0.465 nan 8.150 nan 0.000 0.443 99 I N -0.338 120.241 120.570 0.015 0.000 2.162 99 I HA -0.195 3.975 4.170 0.000 0.000 0.238 99 I C 2.282 178.407 176.117 0.015 0.000 1.076 99 I CA 1.183 62.492 61.300 0.015 0.000 1.353 99 I CB -0.503 37.507 38.000 0.017 0.000 1.063 99 I HN 0.243 nan 8.210 nan 0.000 0.408 100 I N 0.656 121.236 120.570 0.017 0.000 2.145 100 I HA -0.348 3.822 4.170 0.000 0.000 0.244 100 I C 2.664 178.789 176.117 0.013 0.000 1.075 100 I CA 1.817 63.127 61.300 0.016 0.000 1.332 100 I CB -0.867 37.144 38.000 0.019 0.000 1.033 100 I HN 0.284 nan 8.210 nan 0.000 0.410 101 T N 0.126 114.687 114.554 0.012 0.000 2.665 101 T HA -0.182 4.168 4.350 0.000 0.000 0.268 101 T C 1.857 176.562 174.700 0.008 0.000 1.035 101 T CA 1.511 63.617 62.100 0.009 0.000 1.151 101 T CB -0.131 68.742 68.868 0.008 0.000 0.862 101 T HN 0.314 nan 8.240 nan 0.000 0.438 102 E N 0.172 120.377 120.200 0.009 0.000 2.122 102 E HA 0.073 4.423 4.350 0.000 0.000 0.190 102 E C 2.481 179.086 176.600 0.008 0.000 0.977 102 E CA 0.801 57.206 56.400 0.007 0.000 0.820 102 E CB -0.819 28.886 29.700 0.007 0.000 0.770 102 E HN 0.527 nan 8.360 nan 0.000 0.462 103 G N 1.913 110.719 108.800 0.009 0.000 2.545 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 103 G C 1.527 176.433 174.900 0.009 0.000 1.218 103 G CA 0.709 45.815 45.100 0.010 0.000 0.787 103 G HN 0.162 nan 8.290 nan 0.000 0.571 104 L N 0.805 122.034 121.223 0.010 0.000 2.042 104 L HA -0.025 4.315 4.340 0.000 0.000 0.210 104 L C 2.725 179.599 176.870 0.006 0.000 1.076 104 L CA 1.702 56.547 54.840 0.009 0.000 0.749 104 L CB -0.842 41.222 42.059 0.009 0.000 0.893 104 L HN 0.232 nan 8.230 nan 0.000 0.432 105 K N -1.266 119.138 120.400 0.006 0.000 2.103 105 K HA -0.193 4.127 4.320 0.000 0.000 0.207 105 K C 2.032 178.634 176.600 0.004 0.000 1.048 105 K CA 1.386 57.675 56.287 0.004 0.000 0.930 105 K CB -0.084 32.419 32.500 0.004 0.000 0.716 105 K HN 0.370 nan 8.250 nan 0.000 0.444 106 A N 0.490 123.313 122.820 0.005 0.000 1.854 106 A HA -0.116 4.204 4.320 0.000 0.000 0.214 106 A C 2.198 179.785 177.584 0.005 0.000 1.192 106 A CA 1.584 53.624 52.037 0.005 0.000 0.611 106 A CB -0.887 18.116 19.000 0.005 0.000 0.832 106 A HN 0.257 nan 8.150 nan 0.000 0.442 107 V N -0.602 119.316 119.914 0.006 0.000 2.332 107 V HA -0.155 3.965 4.120 0.000 0.000 0.248 107 V C 2.464 178.561 176.094 0.005 0.000 1.055 107 V CA 2.517 64.822 62.300 0.007 0.000 1.038 107 V CB -1.106 30.723 31.823 0.009 0.000 0.651 107 V HN 0.583 nan 8.190 nan 0.000 0.450 108 A N -0.080 122.743 122.820 0.005 0.000 2.070 108 A HA 0.227 4.547 4.320 0.000 0.000 0.220 108 A C 2.344 179.929 177.584 0.002 0.000 1.159 108 A CA 1.816 53.855 52.037 0.003 0.000 0.656 108 A CB -0.826 18.175 19.000 0.001 0.000 0.800 108 A HN 1.122 nan 8.150 nan 0.000 0.453 109 A N -1.933 120.889 122.820 0.002 0.000 2.178 109 A HA 0.435 4.755 4.320 0.000 0.000 0.211 109 A C 1.554 179.139 177.584 0.001 0.000 1.157 109 A CA 1.189 53.227 52.037 0.001 0.000 0.780 109 A CB -0.422 18.579 19.000 0.002 0.000 0.828 109 A HN 1.780 nan 8.150 nan 0.000 0.476 110 G N -1.428 107.373 108.800 0.002 0.000 2.186 110 G HA2 -0.108 3.852 3.960 0.000 0.000 0.130 110 G HA3 -0.108 3.852 3.960 0.000 0.000 0.130 110 G C -0.129 174.772 174.900 0.002 0.000 1.031 110 G CA 0.024 45.124 45.100 0.001 0.000 0.697 110 G HN 0.276 nan 8.290 nan 0.000 0.494 111 M N 0.102 119.703 119.600 0.003 0.000 2.705 111 M HA 0.418 4.898 4.480 0.000 0.000 0.311 111 M C 0.209 176.511 176.300 0.004 0.000 1.214 111 M CA -0.985 54.317 55.300 0.003 0.000 0.920 111 M CB 1.243 33.845 32.600 0.004 0.000 1.687 111 M HN 0.074 nan 8.290 nan 0.000 0.481 112 N N 1.977 120.680 118.700 0.004 0.000 2.405 112 N HA 0.146 4.886 4.740 0.000 0.000 0.260 112 N C -2.142 173.372 175.510 0.007 0.000 1.152 112 N CA -1.304 51.749 53.050 0.005 0.000 0.948 112 N CB 1.088 39.578 38.487 0.004 0.000 1.111 112 N HN 0.259 nan 8.380 nan 0.000 0.485 113 P HA -0.114 nan 4.420 nan 0.000 0.217 113 P C 1.237 178.543 177.300 0.010 0.000 1.148 113 P CA 1.138 64.245 63.100 0.010 0.000 0.828 113 P CB 0.304 32.012 31.700 0.013 0.000 0.783 114 M N -1.213 118.392 119.600 0.009 0.000 2.288 114 M HA -0.059 4.421 4.480 0.000 0.000 0.266 114 M C 1.381 177.685 176.300 0.006 0.000 1.072 114 M CA 1.536 56.841 55.300 0.008 0.000 1.132 114 M CB -0.729 31.876 32.600 0.007 0.000 1.386 114 M HN -0.221 nan 8.290 nan 0.000 0.432 115 D N -0.224 120.179 120.400 0.006 0.000 2.097 115 D HA -0.096 4.544 4.640 0.000 0.000 0.197 115 D C 2.062 178.365 176.300 0.005 0.000 0.984 115 D CA 1.268 55.271 54.000 0.005 0.000 0.826 115 D CB -0.291 40.511 40.800 0.004 0.000 0.973 115 D HN 0.313 nan 8.370 nan 0.000 0.460 116 L N 0.858 122.085 121.223 0.006 0.000 2.042 116 L HA -0.197 4.143 4.340 0.000 0.000 0.210 116 L C 2.538 179.413 176.870 0.007 0.000 1.076 116 L CA 1.244 56.088 54.840 0.007 0.000 0.749 116 L CB -0.295 41.768 42.059 0.008 0.000 0.893 116 L HN -0.002 nan 8.230 nan 0.000 0.432 117 K N 0.109 120.514 120.400 0.008 0.000 2.057 117 K HA -0.202 4.118 4.320 0.000 0.000 0.206 117 K C 2.320 178.923 176.600 0.005 0.000 1.050 117 K CA 1.147 57.438 56.287 0.008 0.000 0.935 117 K CB 0.021 32.526 32.500 0.009 0.000 0.715 117 K HN 0.099 nan 8.250 nan 0.000 0.439 118 R N -0.127 120.376 120.500 0.004 0.000 2.080 118 R HA -0.122 4.218 4.340 0.000 0.000 0.236 118 R C 2.368 178.669 176.300 0.002 0.000 1.137 118 R CA 1.787 57.889 56.100 0.003 0.000 0.943 118 R CB -0.707 29.595 30.300 0.003 0.000 0.846 118 R HN 0.428 nan 8.270 nan 0.000 0.431 119 G N 1.007 109.809 108.800 0.003 0.000 2.553 119 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 119 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 119 G C 1.415 176.317 174.900 0.003 0.000 1.195 119 G CA 1.312 46.414 45.100 0.003 0.000 0.779 119 G HN 0.273 nan 8.290 nan 0.000 0.577 120 I N 1.173 121.745 120.570 0.004 0.000 2.145 120 I HA -0.213 3.957 4.170 0.000 0.000 0.244 120 I C 2.331 178.449 176.117 0.002 0.000 1.075 120 I CA 1.712 63.015 61.300 0.005 0.000 1.332 120 I CB -0.141 37.863 38.000 0.007 0.000 1.033 120 I HN 0.102 nan 8.210 nan 0.000 0.410 121 D N 0.203 120.603 120.400 0.000 0.000 2.178 121 D HA -0.182 4.458 4.640 0.000 0.000 0.202 121 D C 2.073 178.370 176.300 -0.005 0.000 0.974 121 D CA 0.992 54.990 54.000 -0.004 0.000 0.841 121 D CB -0.181 40.616 40.800 -0.005 0.000 0.953 121 D HN 0.329 nan 8.370 nan 0.000 0.478 122 K N 0.865 121.264 120.400 -0.002 0.000 2.025 122 K HA -0.076 4.244 4.320 0.000 0.000 0.207 122 K C 2.058 178.658 176.600 -0.001 0.000 1.049 122 K CA 1.220 57.506 56.287 -0.002 0.000 0.933 122 K CB -0.021 32.479 32.500 -0.000 0.000 0.714 122 K HN -0.007 nan 8.250 nan 0.000 0.438 123 A N 0.563 123.384 122.820 0.001 0.000 1.908 123 A HA -0.129 4.191 4.320 0.000 0.000 0.218 123 A C 2.230 179.814 177.584 0.001 0.000 1.181 123 A CA 1.770 53.808 52.037 0.002 0.000 0.627 123 A CB -0.692 18.310 19.000 0.004 0.000 0.818 123 A HN 0.187 nan 8.150 nan 0.000 0.445 124 V N -0.486 119.427 119.914 -0.002 0.000 2.358 124 V HA -0.217 3.903 4.120 0.000 0.000 0.246 124 V C 2.728 178.817 176.094 -0.008 0.000 1.047 124 V CA 2.423 64.720 62.300 -0.005 0.000 1.035 124 V CB -1.248 30.569 31.823 -0.009 0.000 0.658 124 V HN 0.603 nan 8.190 nan 0.000 0.452 125 T N 0.425 114.973 114.554 -0.009 0.000 2.684 125 T HA -0.204 4.146 4.350 0.000 0.000 0.267 125 T C 2.081 176.778 174.700 -0.005 0.000 1.036 125 T CA 1.823 63.917 62.100 -0.009 0.000 1.148 125 T CB -0.456 68.407 68.868 -0.008 0.000 0.863 125 T HN 0.580 nan 8.240 nan 0.000 0.436 126 A N 1.509 124.328 122.820 -0.002 0.000 1.865 126 A HA 0.082 4.402 4.320 0.000 0.000 0.217 126 A C 2.667 180.253 177.584 0.003 0.000 1.191 126 A CA 2.079 54.117 52.037 0.001 0.000 0.623 126 A CB -1.270 17.731 19.000 0.003 0.000 0.826 126 A HN 0.520 nan 8.150 nan 0.000 0.444 127 A N -0.674 122.148 122.820 0.003 0.000 1.940 127 A HA -0.029 4.291 4.320 0.000 0.000 0.219 127 A C 2.203 179.790 177.584 0.005 0.000 1.176 127 A CA 1.859 53.900 52.037 0.006 0.000 0.631 127 A CB -0.972 18.032 19.000 0.007 0.000 0.814 127 A HN 0.452 nan 8.150 nan 0.000 0.446 128 V N -0.169 119.745 119.914 -0.000 0.000 2.490 128 V HA -0.217 3.903 4.120 0.000 0.000 0.250 128 V C 2.574 178.668 176.094 0.001 0.000 1.061 128 V CA 2.272 64.571 62.300 -0.002 0.000 1.064 128 V CB -0.718 31.099 31.823 -0.010 0.000 0.670 128 V HN 0.509 nan 8.190 nan 0.000 0.461 129 E N 0.227 120.428 120.200 0.002 0.000 2.017 129 E HA -0.160 4.190 4.350 0.000 0.000 0.193 129 E C 2.344 178.948 176.600 0.007 0.000 0.997 129 E CA 1.096 57.498 56.400 0.004 0.000 0.804 129 E CB -0.371 29.331 29.700 0.003 0.000 0.757 129 E HN 0.504 nan 8.360 nan 0.000 0.448 130 E N 0.086 120.291 120.200 0.008 0.000 2.147 130 E HA -0.215 4.135 4.350 0.000 0.000 0.199 130 E C 2.151 178.760 176.600 0.014 0.000 1.005 130 E CA 0.704 57.111 56.400 0.011 0.000 0.810 130 E CB -0.297 29.410 29.700 0.013 0.000 0.736 130 E HN 0.152 nan 8.360 nan 0.000 0.460 131 L N 1.437 122.667 121.223 0.013 0.000 2.017 131 L HA -0.178 4.162 4.340 0.000 0.000 0.208 131 L C 2.215 179.093 176.870 0.014 0.000 1.073 131 L CA 1.703 56.552 54.840 0.014 0.000 0.745 131 L CB -0.287 41.779 42.059 0.013 0.000 0.894 131 L HN -0.007 nan 8.230 nan 0.000 0.432 132 K N -1.120 119.287 120.400 0.011 0.000 2.209 132 K HA -0.116 4.204 4.320 0.000 0.000 0.204 132 K C 1.991 178.598 176.600 0.012 0.000 1.048 132 K CA 1.143 57.437 56.287 0.011 0.000 0.940 132 K CB -0.219 32.286 32.500 0.008 0.000 0.729 132 K HN 0.389 nan 8.250 nan 0.000 0.451 133 A N 1.323 124.151 122.820 0.012 0.000 1.874 133 A HA -0.094 4.226 4.320 0.000 0.000 0.214 133 A C 2.029 179.623 177.584 0.016 0.000 1.189 133 A CA 0.780 52.825 52.037 0.013 0.000 0.615 133 A CB -0.386 18.622 19.000 0.012 0.000 0.830 133 A HN 0.223 nan 8.150 nan 0.000 0.443 134 L N 0.288 121.522 121.223 0.018 0.000 2.275 134 L HA 0.088 4.428 4.340 0.000 0.000 0.215 134 L C 1.354 178.237 176.870 0.022 0.000 1.119 134 L CA 1.134 55.987 54.840 0.023 0.000 0.790 134 L CB -0.624 41.451 42.059 0.026 0.000 0.919 134 L HN 0.274 nan 8.230 nan 0.000 0.443 135 S N -0.576 115.135 115.700 0.019 0.000 2.552 135 S HA 0.179 4.649 4.470 0.000 0.000 0.289 135 S C -0.137 174.474 174.600 0.018 0.000 1.304 135 S CA -0.536 57.675 58.200 0.019 0.000 1.063 135 S CB 0.242 63.452 63.200 0.016 0.000 0.848 135 S HN 0.080 nan 8.310 nan 0.000 0.499 136 V N 8.575 128.500 119.914 0.018 0.000 2.347 136 V HA 0.369 4.489 4.120 0.000 0.000 0.280 136 V C -1.988 174.116 176.094 0.015 0.000 1.021 136 V CA -1.846 60.464 62.300 0.017 0.000 0.847 136 V CB 1.091 32.925 31.823 0.018 0.000 0.990 136 V HN 0.792 nan 8.190 nan 0.000 0.444 137 P HA 0.046 nan 4.420 nan 0.000 0.267 137 P C -0.511 176.796 177.300 0.012 0.000 1.201 137 P CA -0.069 63.039 63.100 0.013 0.000 0.775 137 P CB 0.367 32.074 31.700 0.011 0.000 0.854 138 C N 2.252 121.559 119.300 0.012 0.000 3.123 138 C HA 0.510 4.970 4.460 0.000 0.000 0.284 138 C C 1.189 176.185 174.990 0.010 0.000 1.076 138 C CA 0.238 59.263 59.018 0.011 0.000 1.416 138 C CB -0.951 26.797 27.740 0.013 0.000 1.841 138 C HN 0.635 nan 8.230 nan 0.000 0.501 139 S N 2.411 118.116 115.700 0.009 0.000 2.931 139 S HA 0.190 4.660 4.470 0.000 0.000 0.251 139 S C 0.397 175.001 174.600 0.006 0.000 1.078 139 S CA 0.493 58.697 58.200 0.008 0.000 0.835 139 S CB -0.076 63.129 63.200 0.008 0.000 0.798 139 S HN 0.931 nan 8.310 nan 0.000 0.495 140 D N 0.895 121.298 120.400 0.006 0.000 2.348 140 D HA 0.328 4.968 4.640 0.000 0.000 0.249 140 D C 0.862 177.164 176.300 0.004 0.000 1.110 140 D CA -0.176 53.827 54.000 0.005 0.000 0.967 140 D CB 1.035 41.837 40.800 0.005 0.000 1.139 140 D HN 0.072 nan 8.370 nan 0.000 0.466 141 S N -0.048 115.654 115.700 0.003 0.000 2.387 141 S HA -0.222 4.248 4.470 0.000 0.000 0.230 141 S C 1.599 176.200 174.600 0.003 0.000 1.035 141 S CA 1.530 59.732 58.200 0.002 0.000 1.014 141 S CB -0.296 62.905 63.200 0.001 0.000 0.836 141 S HN 0.617 nan 8.310 nan 0.000 0.466 142 K N 0.776 121.178 120.400 0.003 0.000 2.063 142 K HA -0.085 4.235 4.320 0.000 0.000 0.208 142 K C 2.086 178.689 176.600 0.004 0.000 1.048 142 K CA 1.335 57.624 56.287 0.004 0.000 0.928 142 K CB -0.313 32.190 32.500 0.004 0.000 0.713 142 K HN 0.328 nan 8.250 nan 0.000 0.442 143 A N 0.840 123.663 122.820 0.005 0.000 1.930 143 A HA -0.060 4.260 4.320 0.000 0.000 0.215 143 A C 1.923 179.511 177.584 0.007 0.000 1.176 143 A CA 0.820 52.861 52.037 0.007 0.000 0.632 143 A CB -0.348 18.656 19.000 0.008 0.000 0.819 143 A HN 0.220 nan 8.150 nan 0.000 0.445 144 I N 0.470 121.044 120.570 0.006 0.000 2.099 144 I HA -0.267 3.903 4.170 0.000 0.000 0.239 144 I C 2.986 179.106 176.117 0.005 0.000 1.066 144 I CA 1.516 62.819 61.300 0.006 0.000 1.324 144 I CB -1.716 36.286 38.000 0.004 0.000 1.037 144 I HN 0.347 nan 8.210 nan 0.000 0.401 145 A N -0.087 122.735 122.820 0.003 0.000 1.948 145 A HA -0.306 4.014 4.320 0.000 0.000 0.220 145 A C 2.364 179.950 177.584 0.003 0.000 1.177 145 A CA 2.191 54.229 52.037 0.003 0.000 0.636 145 A CB -0.857 18.143 19.000 0.002 0.000 0.815 145 A HN 0.598 nan 8.150 nan 0.000 0.449 146 Q N -0.781 119.022 119.800 0.004 0.000 2.020 146 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 146 Q C 2.034 178.037 176.000 0.005 0.000 0.982 146 Q CA 2.003 57.809 55.803 0.004 0.000 0.838 146 Q CB -0.287 28.454 28.738 0.005 0.000 0.899 146 Q HN 0.376 nan 8.270 nan 0.000 0.423 147 V N 0.253 120.171 119.914 0.007 0.000 2.490 147 V HA -0.181 3.939 4.120 0.000 0.000 0.250 147 V C 2.068 178.168 176.094 0.009 0.000 1.061 147 V CA 1.958 64.263 62.300 0.009 0.000 1.064 147 V CB -0.727 31.103 31.823 0.012 0.000 0.670 147 V HN 0.656 nan 8.190 nan 0.000 0.461 148 G N -0.302 108.503 108.800 0.008 0.000 2.433 148 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 148 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 148 G C 1.757 176.661 174.900 0.006 0.000 1.186 148 G CA 1.705 46.809 45.100 0.008 0.000 0.779 148 G HN 0.575 nan 8.290 nan 0.000 0.543 149 T N -0.337 114.219 114.554 0.003 0.000 2.821 149 T HA 0.009 4.359 4.350 0.000 0.000 0.267 149 T C 2.409 177.109 174.700 0.000 0.000 1.046 149 T CA 1.132 63.232 62.100 0.001 0.000 1.139 149 T CB -0.246 68.622 68.868 0.000 0.000 0.871 149 T HN 0.192 nan 8.240 nan 0.000 0.454 150 I N 1.399 121.970 120.570 0.001 0.000 2.226 150 I HA -0.131 4.039 4.170 0.000 0.000 0.245 150 I C 3.036 179.152 176.117 -0.001 0.000 1.100 150 I CA 1.299 62.598 61.300 -0.002 0.000 1.374 150 I CB -0.367 37.632 38.000 -0.001 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 S N 0.163 115.865 115.700 0.004 0.000 2.402 151 S HA -0.016 4.454 4.470 0.000 0.000 0.229 151 S C 1.859 176.463 174.600 0.006 0.000 1.021 151 S CA 1.087 59.291 58.200 0.007 0.000 0.974 151 S CB -0.146 63.063 63.200 0.015 0.000 0.800 151 S HN 0.445 nan 8.310 nan 0.000 0.484 152 A N 1.401 124.224 122.820 0.005 0.000 2.327 152 A HA 0.305 4.625 4.320 0.000 0.000 0.228 152 A C 0.522 178.106 177.584 -0.000 0.000 1.275 152 A CA 0.022 52.062 52.037 0.004 0.000 0.875 152 A CB -0.891 18.111 19.000 0.004 0.000 0.925 152 A HN 0.756 nan 8.150 nan 0.000 0.493 153 N N 0.209 118.907 118.700 -0.003 0.000 2.590 153 N HA -0.193 4.547 4.740 0.000 0.000 0.273 153 N C -0.133 175.373 175.510 -0.007 0.000 1.210 153 N CA 0.477 53.523 53.050 -0.007 0.000 0.676 153 N CB -1.102 37.380 38.487 -0.008 0.000 0.881 153 N HN 0.397 nan 8.380 nan 0.000 0.550 154 S N 0.292 115.988 115.700 -0.007 0.000 3.521 154 S HA -0.211 4.259 4.470 0.000 0.000 0.362 154 S C -0.407 174.189 174.600 -0.005 0.000 1.044 154 S CA 1.171 59.367 58.200 -0.007 0.000 1.091 154 S CB -0.652 62.542 63.200 -0.010 0.000 0.908 154 S HN 0.710 nan 8.310 nan 0.000 0.473 155 D N 0.585 120.983 120.400 -0.004 0.000 2.479 155 D HA 0.302 4.942 4.640 0.000 0.000 0.247 155 D C 1.004 177.302 176.300 -0.002 0.000 1.119 155 D CA -0.489 53.509 54.000 -0.003 0.000 0.922 155 D CB 0.523 41.321 40.800 -0.003 0.000 1.014 155 D HN 0.397 nan 8.370 nan 0.000 0.510 156 E N 0.406 120.604 120.200 -0.002 0.000 2.147 156 E HA -0.225 4.125 4.350 0.000 0.000 0.199 156 E C 1.782 178.381 176.600 -0.002 0.000 1.005 156 E CA 1.761 58.160 56.400 -0.002 0.000 0.810 156 E CB 0.263 29.962 29.700 -0.002 0.000 0.736 156 E HN 0.575 nan 8.360 nan 0.000 0.460 157 T N -1.650 112.903 114.554 -0.002 0.000 2.915 157 T HA -0.089 4.261 4.350 0.000 0.000 0.269 157 T C 1.940 176.638 174.700 -0.003 0.000 1.071 157 T CA 1.059 63.157 62.100 -0.003 0.000 1.132 157 T CB -0.242 68.624 68.868 -0.003 0.000 0.878 157 T HN -0.037 nan 8.240 nan 0.000 0.479 158 V N 1.769 121.682 119.914 -0.002 0.000 2.283 158 V HA 0.109 4.229 4.120 0.000 0.000 0.243 158 V C 3.168 179.261 176.094 -0.001 0.000 1.039 158 V CA 1.703 64.002 62.300 -0.002 0.000 1.016 158 V CB -1.503 30.320 31.823 -0.000 0.000 0.650 158 V HN 0.635 nan 8.190 nan 0.000 0.449 159 G N -0.411 108.389 108.800 -0.000 0.000 2.469 159 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 159 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 159 G C 1.642 176.541 174.900 -0.001 0.000 1.150 159 G CA 1.229 46.329 45.100 0.000 0.000 0.763 159 G HN 0.453 nan 8.290 nan 0.000 0.561 160 K N -0.609 119.790 120.400 -0.001 0.000 2.059 160 K HA -0.131 4.189 4.320 0.000 0.000 0.212 160 K C 2.477 179.075 176.600 -0.003 0.000 1.050 160 K CA 1.287 57.573 56.287 -0.002 0.000 0.927 160 K CB -0.235 32.264 32.500 -0.002 0.000 0.714 160 K HN 0.234 nan 8.250 nan 0.000 0.447 161 L N 1.028 122.249 121.223 -0.004 0.000 2.027 161 L HA -0.114 4.226 4.340 0.000 0.000 0.206 161 L C 2.191 179.057 176.870 -0.007 0.000 1.074 161 L CA 1.407 56.243 54.840 -0.006 0.000 0.745 161 L CB -0.491 41.564 42.059 -0.007 0.000 0.898 161 L HN 0.224 nan 8.230 nan 0.000 0.433 162 I N -0.846 119.720 120.570 -0.006 0.000 2.163 162 I HA -0.337 3.833 4.170 0.000 0.000 0.243 162 I C 2.544 178.657 176.117 -0.006 0.000 1.085 162 I CA 1.339 62.635 61.300 -0.008 0.000 1.347 162 I CB -0.468 37.529 38.000 -0.005 0.000 1.044 162 I HN 0.234 nan 8.210 nan 0.000 0.408 163 A N -0.014 122.804 122.820 -0.004 0.000 1.933 163 A HA -0.243 4.077 4.320 0.000 0.000 0.218 163 A C 2.215 179.797 177.584 -0.004 0.000 1.175 163 A CA 1.751 53.786 52.037 -0.003 0.000 0.628 163 A CB -0.580 18.419 19.000 -0.001 0.000 0.814 163 A HN 0.455 nan 8.150 nan 0.000 0.444 164 E N -0.582 119.615 120.200 -0.005 0.000 2.150 164 E HA -0.048 4.302 4.350 0.000 0.000 0.193 164 E C 2.249 178.845 176.600 -0.007 0.000 0.985 164 E CA 0.749 57.146 56.400 -0.006 0.000 0.814 164 E CB -0.182 29.515 29.700 -0.006 0.000 0.752 164 E HN 0.642 nan 8.360 nan 0.000 0.466 165 A N 0.746 123.560 122.820 -0.009 0.000 1.872 165 A HA -0.126 4.194 4.320 0.000 0.000 0.214 165 A C 2.096 179.673 177.584 -0.011 0.000 1.187 165 A CA 1.017 53.047 52.037 -0.012 0.000 0.614 165 A CB -0.305 18.686 19.000 -0.015 0.000 0.826 165 A HN 0.126 nan 8.150 nan 0.000 0.442 166 M N -0.889 118.705 119.600 -0.010 0.000 2.296 166 M HA -0.125 4.355 4.480 0.000 0.000 0.265 166 M C 1.622 177.919 176.300 -0.006 0.000 1.064 166 M CA 1.597 56.892 55.300 -0.008 0.000 1.109 166 M CB -0.483 32.113 32.600 -0.006 0.000 1.396 166 M HN 0.367 nan 8.290 nan 0.000 0.430 167 D N 0.676 121.073 120.400 -0.005 0.000 2.178 167 D HA -0.117 4.523 4.640 0.000 0.000 0.201 167 D C 1.984 178.281 176.300 -0.005 0.000 0.980 167 D CA 1.150 55.148 54.000 -0.004 0.000 0.842 167 D CB 0.258 41.056 40.800 -0.004 0.000 0.948 167 D HN 0.201 nan 8.370 nan 0.000 0.472 168 K N -0.864 119.533 120.400 -0.006 0.000 2.214 168 K HA 0.117 4.437 4.320 0.000 0.000 0.201 168 K C 1.282 177.878 176.600 -0.007 0.000 1.049 168 K CA 0.221 56.504 56.287 -0.006 0.000 0.978 168 K CB 0.588 33.083 32.500 -0.008 0.000 0.842 168 K HN -0.003 nan 8.250 nan 0.000 0.474 169 V N 0.589 120.498 119.914 -0.008 0.000 3.578 169 V HA 0.225 4.345 4.120 0.000 0.000 0.290 169 V C -0.098 175.992 176.094 -0.007 0.000 1.376 169 V CA 0.672 62.967 62.300 -0.008 0.000 1.083 169 V CB 0.111 31.927 31.823 -0.011 0.000 0.911 169 V HN 0.567 nan 8.190 nan 0.000 0.433 170 G N 0.672 109.469 108.800 -0.006 0.000 2.730 170 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 170 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 170 G C 0.156 175.053 174.900 -0.005 0.000 1.343 170 G CA 0.079 45.176 45.100 -0.004 0.000 0.826 170 G HN 0.296 nan 8.290 nan 0.000 0.582 171 K N -0.012 120.386 120.400 -0.003 0.000 2.211 171 K HA -0.056 4.264 4.320 0.000 0.000 0.203 171 K C 2.142 178.740 176.600 -0.003 0.000 1.050 171 K CA 1.783 58.069 56.287 -0.002 0.000 0.945 171 K CB 0.036 32.537 32.500 0.002 0.000 0.732 171 K HN 0.429 nan 8.250 nan 0.000 0.451 172 E N 0.282 120.480 120.200 -0.002 0.000 2.190 172 E HA 0.035 4.385 4.350 0.000 0.000 0.191 172 E C 0.711 177.307 176.600 -0.007 0.000 0.978 172 E CA 0.178 56.577 56.400 -0.002 0.000 0.839 172 E CB -0.063 29.637 29.700 0.001 0.000 0.787 172 E HN 0.297 nan 8.360 nan 0.000 0.473 173 G N 0.299 109.094 108.800 -0.008 0.000 2.647 173 G HA2 0.126 4.086 3.960 0.000 0.000 0.234 173 G HA3 0.126 4.086 3.960 0.000 0.000 0.234 173 G C -0.124 174.765 174.900 -0.019 0.000 1.252 173 G CA -0.366 44.727 45.100 -0.011 0.000 0.846 173 G HN 0.036 nan 8.290 nan 0.000 0.589 174 V N 1.466 121.367 119.914 -0.022 0.000 2.488 174 V HA 0.340 4.460 4.120 0.000 0.000 0.277 174 V C 0.283 176.355 176.094 -0.037 0.000 1.046 174 V CA -0.060 62.220 62.300 -0.033 0.000 0.986 174 V CB 0.676 32.478 31.823 -0.035 0.000 0.989 174 V HN 0.479 nan 8.190 nan 0.000 0.475 175 I N 4.726 125.268 120.570 -0.048 0.000 2.447 175 I HA 0.559 4.729 4.170 0.000 0.000 0.287 175 I C 0.340 176.421 176.117 -0.059 0.000 1.023 175 I CA -0.081 61.190 61.300 -0.047 0.000 1.083 175 I CB 2.216 40.189 38.000 -0.045 0.000 1.245 175 I HN 0.795 nan 8.210 nan 0.000 0.434 176 T N 2.395 116.920 114.554 -0.049 0.000 2.910 176 T HA 0.844 5.194 4.350 0.000 0.000 0.287 176 T C -0.613 174.064 174.700 -0.038 0.000 1.050 176 T CA -0.877 61.193 62.100 -0.050 0.000 1.011 176 T CB 2.024 70.865 68.868 -0.046 0.000 1.195 176 T HN 0.176 nan 8.240 nan 0.000 0.540 177 V N 1.153 121.047 119.914 -0.034 0.000 2.443 177 V HA 0.489 4.609 4.120 0.000 0.000 0.293 177 V C -0.226 175.856 176.094 -0.020 0.000 1.021 177 V CA -0.771 61.514 62.300 -0.025 0.000 0.848 177 V CB 1.263 33.073 31.823 -0.021 0.000 0.998 177 V HN 0.957 nan 8.190 nan 0.000 0.424 178 E N 1.767 121.956 120.200 -0.018 0.000 2.239 178 E HA 0.423 4.773 4.350 0.000 0.000 0.261 178 E C -1.200 175.393 176.600 -0.012 0.000 1.016 178 E CA -0.952 55.439 56.400 -0.016 0.000 0.882 178 E CB 1.404 31.094 29.700 -0.017 0.000 1.190 178 E HN 0.661 nan 8.360 nan 0.000 0.415 179 D N 0.412 120.805 120.400 -0.011 0.000 2.390 179 D HA 0.228 4.868 4.640 0.000 0.000 0.249 179 D C -0.073 176.221 176.300 -0.010 0.000 1.144 179 D CA 0.250 54.244 54.000 -0.009 0.000 0.880 179 D CB 0.985 41.780 40.800 -0.008 0.000 1.182 179 D HN 0.418 nan 8.370 nan 0.000 0.451 180 G N 0.323 109.118 108.800 -0.009 0.000 2.503 180 G HA2 0.316 4.276 3.960 0.000 0.000 0.257 180 G HA3 0.316 4.276 3.960 0.000 0.000 0.257 180 G C 1.057 175.952 174.900 -0.008 0.000 1.214 180 G CA -0.353 44.742 45.100 -0.009 0.000 0.839 180 G HN 0.510 nan 8.290 nan 0.000 0.559 181 T N -0.689 113.860 114.554 -0.008 0.000 3.033 181 T HA 0.304 4.654 4.350 0.000 0.000 0.248 181 T C 1.355 176.051 174.700 -0.007 0.000 1.040 181 T CA 0.817 62.913 62.100 -0.008 0.000 1.133 181 T CB 0.155 69.018 68.868 -0.008 0.000 0.895 181 T HN 0.718 nan 8.240 nan 0.000 0.465 182 G N 0.897 109.693 108.800 -0.006 0.000 3.008 182 G HA2 0.529 4.489 3.960 0.000 0.000 0.181 182 G HA3 0.529 4.489 3.960 0.000 0.000 0.181 182 G C 0.347 175.244 174.900 -0.005 0.000 1.309 182 G CA -0.246 44.850 45.100 -0.006 0.000 1.009 182 G HN 0.245 nan 8.290 nan 0.000 0.584 183 L N -0.911 120.309 121.223 -0.005 0.000 2.375 183 L HA 0.314 4.654 4.340 0.000 0.000 0.215 183 L C 0.919 177.786 176.870 -0.005 0.000 1.108 183 L CA 0.701 55.538 54.840 -0.005 0.000 0.830 183 L CB -0.345 41.712 42.059 -0.004 0.000 0.959 183 L HN 0.245 nan 8.230 nan 0.000 0.457 184 Q N 1.440 121.237 119.800 -0.005 0.000 2.293 184 Q HA 0.167 4.507 4.340 0.000 0.000 0.251 184 Q C -0.802 175.194 176.000 -0.006 0.000 0.930 184 Q CA -0.220 55.580 55.803 -0.005 0.000 0.893 184 Q CB 0.788 29.523 28.738 -0.005 0.000 1.215 184 Q HN 0.300 nan 8.270 nan 0.000 0.425 185 D N 1.987 122.384 120.400 -0.006 0.000 2.350 185 D HA 0.172 4.812 4.640 0.000 0.000 0.249 185 D C -0.245 176.051 176.300 -0.007 0.000 1.119 185 D CA 0.204 54.200 54.000 -0.007 0.000 0.886 185 D CB 1.144 41.940 40.800 -0.006 0.000 1.195 185 D HN 0.345 nan 8.370 nan 0.000 0.437 186 E N 0.657 120.852 120.200 -0.008 0.000 2.277 186 E HA 0.579 4.929 4.350 0.000 0.000 0.266 186 E C -0.790 175.804 176.600 -0.010 0.000 0.901 186 E CA -0.870 55.525 56.400 -0.009 0.000 0.782 186 E CB 2.558 32.252 29.700 -0.009 0.000 1.228 186 E HN 0.176 nan 8.360 nan 0.000 0.424 187 L N 2.759 123.976 121.223 -0.010 0.000 2.471 187 L HA 0.364 4.704 4.340 0.000 0.000 0.263 187 L C -1.613 175.251 176.870 -0.011 0.000 0.985 187 L CA -0.437 54.396 54.840 -0.011 0.000 0.868 187 L CB 0.766 42.819 42.059 -0.010 0.000 1.203 187 L HN 0.482 nan 8.230 nan 0.000 0.429 188 D N 3.728 124.121 120.400 -0.012 0.000 2.228 188 D HA 0.494 5.134 4.640 0.000 0.000 0.247 188 D C -0.482 175.810 176.300 -0.013 0.000 0.995 188 D CA -0.224 53.769 54.000 -0.012 0.000 0.903 188 D CB 2.829 43.621 40.800 -0.013 0.000 1.205 188 D HN 0.268 nan 8.370 nan 0.000 0.459 189 V N -0.888 119.019 119.914 -0.012 0.000 2.513 189 V HA 0.762 4.882 4.120 0.000 0.000 0.299 189 V C -0.092 175.995 176.094 -0.012 0.000 1.035 189 V CA -0.712 61.581 62.300 -0.012 0.000 0.889 189 V CB 1.599 33.416 31.823 -0.010 0.000 0.988 189 V HN 0.317 nan 8.190 nan 0.000 0.440 190 V N 2.347 122.253 119.914 -0.013 0.000 3.087 190 V HA 0.508 4.628 4.120 0.000 0.000 0.306 190 V C -0.570 175.517 176.094 -0.011 0.000 1.187 190 V CA -0.543 61.749 62.300 -0.013 0.000 0.999 190 V CB 2.467 34.281 31.823 -0.015 0.000 1.049 190 V HN 1.042 nan 8.190 nan 0.000 0.431 191 E N 3.485 123.679 120.200 -0.009 0.000 2.383 191 E HA 0.456 4.806 4.350 0.000 0.000 0.257 191 E C 0.188 176.786 176.600 -0.004 0.000 1.079 191 E CA 0.575 56.972 56.400 -0.005 0.000 0.934 191 E CB 0.810 30.507 29.700 -0.004 0.000 0.978 191 E HN 0.947 nan 8.360 nan 0.000 0.462 192 G N 1.709 110.509 108.800 -0.000 0.000 2.682 192 G HA2 0.649 4.609 3.960 0.000 0.000 0.303 192 G HA3 0.649 4.609 3.960 0.000 0.000 0.303 192 G C -1.211 173.697 174.900 0.013 0.000 1.341 192 G CA -0.646 44.456 45.100 0.002 0.000 0.784 192 G HN 0.379 nan 8.290 nan 0.000 0.497 193 M N -0.089 119.521 119.600 0.016 0.000 2.562 193 M HA 0.535 5.015 4.480 0.000 0.000 0.281 193 M C -2.313 173.989 176.300 0.003 0.000 1.195 193 M CA -0.628 54.696 55.300 0.041 0.000 0.888 193 M CB 2.486 35.147 32.600 0.101 0.000 1.731 193 M HN 0.712 nan 8.290 nan 0.000 0.493 194 Q N 3.635 123.438 119.800 0.006 0.000 2.305 194 Q HA 0.664 5.004 4.340 0.000 0.000 0.271 194 Q C -2.214 173.789 176.000 0.005 0.000 1.046 194 Q CA -0.632 55.111 55.803 -0.100 0.000 0.798 194 Q CB 2.008 30.689 28.738 -0.095 0.000 1.286 194 Q HN 0.584 nan 8.270 nan 0.000 0.435 195 F N -0.109 119.839 119.950 -0.002 0.000 2.603 195 F HA 0.520 5.047 4.527 0.000 0.000 0.317 195 F C -0.445 175.356 175.800 0.002 0.000 1.066 195 F CA -1.249 56.752 58.000 0.002 0.000 0.941 195 F CB 1.144 40.147 39.000 0.005 0.000 1.291 195 F HN 0.321 nan 8.300 nan 0.000 0.472 196 D N 2.283 122.841 120.400 0.263 0.000 2.671 196 D HA 0.180 4.820 4.640 0.000 0.000 0.228 196 D C -0.490 175.914 176.300 0.174 0.000 1.102 196 D CA 0.420 54.505 54.000 0.142 0.000 1.044 196 D CB -0.033 40.828 40.800 0.103 0.000 1.113 196 D HN 0.401 nan 8.370 nan 0.000 0.480 197 R N -0.412 120.196 120.500 0.179 0.000 2.533 197 R HA 0.510 4.850 4.340 0.000 0.000 0.288 197 R C 0.024 176.345 176.300 0.034 0.000 1.039 197 R CA -0.548 55.653 56.100 0.168 0.000 0.909 197 R CB 1.928 32.451 30.300 0.371 0.000 1.195 197 R HN 0.188 nan 8.270 nan 0.000 0.438 198 G N 1.498 110.276 108.800 -0.037 0.000 2.488 198 G HA2 0.328 4.288 3.960 0.000 0.000 0.318 198 G HA3 0.328 4.288 3.960 0.000 0.000 0.318 198 G C -0.820 174.023 174.900 -0.096 0.000 1.188 198 G CA -0.562 44.425 45.100 -0.190 0.000 0.944 198 G HN 0.540 nan 8.290 nan 0.000 0.495 199 Y N -1.073 119.293 120.300 0.111 0.000 2.652 199 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 199 Y C 0.983 177.012 175.900 0.215 0.000 1.254 199 Y CA -1.129 57.077 58.100 0.177 0.000 1.480 199 Y CB 0.259 38.876 38.460 0.262 0.000 1.345 199 Y HN 0.142 nan 8.280 nan 0.000 0.617 200 L N 1.433 122.981 121.223 0.542 0.000 2.591 200 L HA 0.248 4.588 4.340 0.000 0.000 0.228 200 L C 0.298 177.425 176.870 0.428 0.000 1.133 200 L CA 0.723 55.817 54.840 0.422 0.000 0.880 200 L CB -0.614 41.645 42.059 0.334 0.000 1.033 200 L HN 0.775 nan 8.230 nan 0.000 0.450 201 S N -1.905 114.101 115.700 0.509 0.000 2.583 201 S HA 0.334 4.804 4.470 0.000 0.000 0.294 201 S C -2.443 172.094 174.600 -0.106 0.000 1.121 201 S CA -0.661 57.603 58.200 0.106 0.000 0.910 201 S CB 1.331 64.332 63.200 -0.331 0.000 1.102 201 S HN -0.190 nan 8.310 nan 0.000 0.451 202 P HA 0.005 nan 4.420 nan 0.000 0.234 202 P C 0.174 177.263 177.300 -0.353 0.000 1.162 202 P CA 0.816 63.676 63.100 -0.401 0.000 0.759 202 P CB -0.167 31.476 31.700 -0.095 0.000 0.813 203 Y N -3.097 116.914 120.300 -0.482 0.000 2.490 203 Y HA 0.136 4.686 4.550 0.000 0.000 0.281 203 Y C 1.473 177.121 175.900 -0.420 0.000 1.174 203 Y CA 0.239 58.082 58.100 -0.429 0.000 1.295 203 Y CB -0.755 37.444 38.460 -0.434 0.000 1.062 203 Y HN -0.064 nan 8.280 nan 0.000 0.522 204 F N -0.568 119.346 119.950 -0.060 0.000 2.743 204 F HA 0.146 4.673 4.527 0.000 0.000 0.297 204 F C 0.918 176.656 175.800 -0.102 0.000 1.131 204 F CA -0.684 57.281 58.000 -0.058 0.000 1.426 204 F CB -0.529 38.451 39.000 -0.033 0.000 1.116 204 F HN -0.193 nan 8.300 nan 0.000 0.583 205 I N 3.328 123.864 120.570 -0.056 0.000 2.845 205 I HA -0.167 4.003 4.170 0.000 0.000 0.290 205 I C 1.268 177.364 176.117 -0.034 0.000 1.202 205 I CA 0.358 61.612 61.300 -0.077 0.000 1.406 205 I CB 0.251 38.151 38.000 -0.167 0.000 1.383 205 I HN 0.286 nan 8.210 nan 0.000 0.549 206 N N 6.233 124.932 118.700 -0.001 0.000 2.294 206 N HA 0.000 4.740 4.740 0.000 0.000 0.186 206 N C 0.009 175.513 175.510 -0.010 0.000 1.107 206 N CA 0.019 53.068 53.050 -0.002 0.000 0.884 206 N CB 0.536 39.034 38.487 0.017 0.000 1.030 206 N HN 0.401 nan 8.380 nan 0.000 0.482 207 K N 2.369 122.765 120.400 -0.007 0.000 2.357 207 K HA 0.275 4.595 4.320 0.000 0.000 0.251 207 K C -1.783 174.809 176.600 -0.013 0.000 1.069 207 K CA -1.650 54.633 56.287 -0.006 0.000 0.994 207 K CB 2.181 34.685 32.500 0.005 0.000 1.411 207 K HN 0.043 nan 8.250 nan 0.000 0.450 208 P HA -0.168 nan 4.420 nan 0.000 0.218 208 P C 0.756 178.044 177.300 -0.019 0.000 1.149 208 P CA 1.145 64.224 63.100 -0.035 0.000 0.817 208 P CB 0.558 32.232 31.700 -0.044 0.000 0.785 209 E N 0.261 120.455 120.200 -0.011 0.000 2.005 209 E HA -0.116 4.234 4.350 0.000 0.000 0.198 209 E C 2.037 178.642 176.600 0.008 0.000 1.010 209 E CA 1.791 58.189 56.400 -0.003 0.000 0.825 209 E CB -1.559 28.141 29.700 -0.001 0.000 0.769 209 E HN 0.278 nan 8.360 nan 0.000 0.456 210 T N -0.398 114.166 114.554 0.017 0.000 2.929 210 T HA 0.045 4.395 4.350 0.000 0.000 0.271 210 T C 1.299 176.026 174.700 0.045 0.000 1.085 210 T CA 1.023 63.144 62.100 0.033 0.000 1.125 210 T CB -0.362 68.528 68.868 0.036 0.000 0.874 210 T HN 0.491 nan 8.240 nan 0.000 0.494 211 G N 1.312 110.133 108.800 0.034 0.000 2.272 211 G HA2 0.068 4.028 3.960 0.000 0.000 0.280 211 G HA3 0.068 4.028 3.960 0.000 0.000 0.280 211 G C 0.024 174.985 174.900 0.102 0.000 1.067 211 G CA 0.026 45.156 45.100 0.049 0.000 0.902 211 G HN 0.989 nan 8.290 nan 0.000 0.500 212 A N -1.540 121.325 122.820 0.075 0.000 2.483 212 A HA 0.946 5.266 4.320 0.000 0.000 0.286 212 A C -0.464 177.165 177.584 0.074 0.000 1.207 212 A CA -0.244 51.860 52.037 0.110 0.000 0.764 212 A CB 1.918 20.968 19.000 0.082 0.000 1.341 212 A HN 1.289 nan 8.150 nan 0.000 0.428 213 V N 1.665 121.635 119.914 0.093 0.000 2.325 213 V HA 0.327 4.447 4.120 0.000 0.000 0.280 213 V C -0.565 175.553 176.094 0.040 0.000 1.016 213 V CA -0.321 62.021 62.300 0.069 0.000 0.818 213 V CB 0.769 32.653 31.823 0.102 0.000 1.019 213 V HN 0.837 nan 8.190 nan 0.000 0.434 214 E N 5.268 125.483 120.200 0.025 0.000 2.174 214 E HA 0.663 5.013 4.350 0.000 0.000 0.282 214 E C -1.139 175.466 176.600 0.007 0.000 0.992 214 E CA -0.500 55.906 56.400 0.010 0.000 0.803 214 E CB 2.196 31.899 29.700 0.005 0.000 1.090 214 E HN 0.508 nan 8.360 nan 0.000 0.396 215 L N 2.659 123.881 121.223 -0.001 0.000 2.386 215 L HA 0.358 4.698 4.340 0.000 0.000 0.271 215 L C -0.121 176.741 176.870 -0.013 0.000 0.993 215 L CA -0.928 53.911 54.840 -0.002 0.000 0.819 215 L CB 1.904 43.962 42.059 -0.001 0.000 1.294 215 L HN 0.348 nan 8.230 nan 0.000 0.414 216 E N 1.741 121.933 120.200 -0.012 0.000 2.167 216 E HA 0.117 4.467 4.350 0.000 0.000 0.284 216 E C 0.312 176.886 176.600 -0.044 0.000 1.016 216 E CA -0.137 56.248 56.400 -0.024 0.000 0.817 216 E CB 1.610 31.300 29.700 -0.016 0.000 1.080 216 E HN 0.689 nan 8.360 nan 0.000 0.397 217 S N 2.588 118.248 115.700 -0.068 0.000 3.243 217 S HA -0.149 4.321 4.470 0.000 0.000 0.333 217 S C -2.339 172.148 174.600 -0.188 0.000 0.913 217 S CA -0.130 57.998 58.200 -0.120 0.000 1.310 217 S CB -1.513 61.613 63.200 -0.123 0.000 0.894 217 S HN 0.240 nan 8.310 nan 0.000 0.498 218 P HA 0.654 nan 4.420 nan 0.000 0.283 218 P C 0.005 177.188 177.300 -0.195 0.000 1.278 218 P CA -0.998 62.036 63.100 -0.110 0.000 0.834 218 P CB 0.368 32.069 31.700 0.001 0.000 1.150 219 F N -0.246 119.703 119.950 -0.003 0.000 2.371 219 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 219 F C 0.766 176.565 175.800 -0.001 0.000 1.107 219 F CA -0.080 57.919 58.000 -0.001 0.000 1.137 219 F CB 0.252 39.251 39.000 -0.001 0.000 1.214 219 F HN 0.001 nan 8.300 nan 0.000 0.536 220 I N 3.433 124.115 120.570 0.186 0.000 2.418 220 I HA 0.241 4.411 4.170 0.000 0.000 0.287 220 I C -1.037 175.137 176.117 0.095 0.000 1.008 220 I CA -0.474 60.891 61.300 0.109 0.000 1.104 220 I CB 1.620 39.665 38.000 0.074 0.000 1.264 220 I HN 0.334 nan 8.210 nan 0.000 0.438 221 L N 7.720 128.983 121.223 0.067 0.000 2.275 221 L HA 0.536 4.876 4.340 0.000 0.000 0.288 221 L C -1.130 175.758 176.870 0.029 0.000 1.046 221 L CA -0.468 54.397 54.840 0.041 0.000 0.805 221 L CB 1.130 43.204 42.059 0.025 0.000 1.193 221 L HN 0.609 nan 8.230 nan 0.000 0.426 222 L N 6.085 127.320 121.223 0.021 0.000 2.356 222 L HA 0.492 4.832 4.340 0.000 0.000 0.264 222 L C 0.039 176.909 176.870 0.000 0.000 1.029 222 L CA -0.240 54.605 54.840 0.008 0.000 0.897 222 L CB 1.375 43.438 42.059 0.006 0.000 1.256 222 L HN 0.671 nan 8.230 nan 0.000 0.444 223 A N 0.810 123.629 122.820 -0.001 0.000 2.305 223 A HA 0.375 4.695 4.320 0.000 0.000 0.322 223 A C 0.324 177.904 177.584 -0.007 0.000 1.187 223 A CA -0.441 51.594 52.037 -0.002 0.000 0.825 223 A CB 1.201 20.202 19.000 0.002 0.000 1.164 223 A HN 0.684 nan 8.150 nan 0.000 0.498 224 D N 0.645 121.041 120.400 -0.007 0.000 2.305 224 D HA 0.024 4.664 4.640 0.000 0.000 0.206 224 D C 0.801 177.100 176.300 -0.002 0.000 0.974 224 D CA 1.026 55.021 54.000 -0.009 0.000 0.871 224 D CB 0.155 40.950 40.800 -0.009 0.000 0.947 224 D HN 0.688 nan 8.370 nan 0.000 0.516 225 K N -0.595 119.806 120.400 0.002 0.000 2.210 225 K HA 0.443 4.763 4.320 0.000 0.000 0.236 225 K C -0.431 176.175 176.600 0.010 0.000 1.016 225 K CA -0.948 55.343 56.287 0.006 0.000 0.913 225 K CB 1.126 33.629 32.500 0.006 0.000 1.141 225 K HN -0.349 nan 8.250 nan 0.000 0.462 226 K N 0.666 121.074 120.400 0.014 0.000 2.270 226 K HA 0.201 4.521 4.320 0.000 0.000 0.276 226 K C -0.499 176.111 176.600 0.017 0.000 1.023 226 K CA -0.336 55.962 56.287 0.018 0.000 0.955 226 K CB 0.540 33.051 32.500 0.019 0.000 0.975 226 K HN 0.425 nan 8.250 nan 0.000 0.471 227 I N 3.476 124.058 120.570 0.021 0.000 2.347 227 I HA 0.058 4.228 4.170 0.000 0.000 0.283 227 I C 0.871 177.002 176.117 0.023 0.000 1.058 227 I CA 0.052 61.365 61.300 0.021 0.000 1.202 227 I CB 0.168 38.182 38.000 0.023 0.000 1.386 227 I HN 0.722 nan 8.210 nan 0.000 0.475 228 S N 4.270 119.981 115.700 0.018 0.000 2.527 228 S HA 0.128 4.598 4.470 0.000 0.000 0.225 228 S C 0.909 175.518 174.600 0.015 0.000 1.046 228 S CA -0.032 58.178 58.200 0.017 0.000 0.929 228 S CB 0.155 63.363 63.200 0.013 0.000 0.851 228 S HN 0.578 nan 8.310 nan 0.000 0.565 229 N N 1.190 119.897 118.700 0.011 0.000 2.513 229 N HA 0.305 5.045 4.740 0.000 0.000 0.274 229 N C 0.148 175.665 175.510 0.011 0.000 1.189 229 N CA -0.075 52.980 53.050 0.009 0.000 0.975 229 N CB 1.004 39.495 38.487 0.006 0.000 1.157 229 N HN 0.321 nan 8.380 nan 0.000 0.465 230 I N 1.103 121.679 120.570 0.009 0.000 3.956 230 I HA 0.207 4.377 4.170 0.000 0.000 0.333 230 I C 2.142 178.262 176.117 0.006 0.000 1.302 230 I CA -0.099 61.207 61.300 0.010 0.000 1.122 230 I CB -0.144 37.863 38.000 0.012 0.000 1.013 230 I HN 0.454 nan 8.210 nan 0.000 0.405 231 R N 2.033 122.535 120.500 0.004 0.000 2.090 231 R HA -0.109 4.231 4.340 0.000 0.000 0.228 231 R C 1.378 177.677 176.300 -0.001 0.000 1.110 231 R CA 1.460 57.560 56.100 0.001 0.000 0.973 231 R CB 0.114 30.414 30.300 0.000 0.000 0.869 231 R HN 0.388 nan 8.270 nan 0.000 0.440 232 E N -0.158 120.041 120.200 -0.000 0.000 2.516 232 E HA -0.110 4.240 4.350 0.000 0.000 0.199 232 E C 1.356 177.954 176.600 -0.005 0.000 1.069 232 E CA 0.544 56.943 56.400 -0.003 0.000 0.876 232 E CB 0.008 29.707 29.700 -0.001 0.000 0.843 232 E HN 0.204 nan 8.360 nan 0.000 0.530 233 M N -0.096 119.502 119.600 -0.003 0.000 2.357 233 M HA 0.102 4.582 4.480 0.000 0.000 0.266 233 M C 1.529 177.822 176.300 -0.012 0.000 1.095 233 M CA 0.991 56.288 55.300 -0.005 0.000 1.156 233 M CB 0.167 32.768 32.600 0.003 0.000 1.365 233 M HN 0.112 nan 8.290 nan 0.000 0.447 234 L N 0.411 121.628 121.223 -0.010 0.000 2.079 234 L HA -0.178 4.162 4.340 0.000 0.000 0.210 234 L C -0.590 176.267 176.870 -0.022 0.000 1.081 234 L CA 1.185 56.016 54.840 -0.014 0.000 0.752 234 L CB -2.345 39.708 42.059 -0.010 0.000 0.896 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 P HA -0.149 nan 4.420 nan 0.000 0.216 235 P C 1.703 178.976 177.300 -0.044 0.000 1.150 235 P CA 1.936 65.019 63.100 -0.029 0.000 0.837 235 P CB -0.100 31.585 31.700 -0.024 0.000 0.786 236 V N -3.155 116.731 119.914 -0.048 0.000 2.575 236 V HA 0.010 4.130 4.120 0.000 0.000 0.242 236 V C 2.399 178.443 176.094 -0.083 0.000 1.045 236 V CA 0.706 62.962 62.300 -0.073 0.000 1.065 236 V CB -1.814 29.971 31.823 -0.064 0.000 0.717 236 V HN -0.104 nan 8.190 nan 0.000 0.467 237 L N 0.886 122.077 121.223 -0.053 0.000 2.362 237 L HA 0.045 4.385 4.340 0.000 0.000 0.219 237 L C 2.300 179.144 176.870 -0.044 0.000 1.134 237 L CA 1.976 56.790 54.840 -0.043 0.000 0.807 237 L CB -0.745 41.303 42.059 -0.018 0.000 0.927 237 L HN 0.557 nan 8.230 nan 0.000 0.447 238 E N -1.311 118.860 120.200 -0.047 0.000 2.364 238 E HA 0.035 4.385 4.350 0.000 0.000 0.196 238 E C 1.940 178.504 176.600 -0.060 0.000 0.990 238 E CA 0.628 57.003 56.400 -0.042 0.000 0.886 238 E CB 0.320 30.002 29.700 -0.030 0.000 0.866 238 E HN 0.523 nan 8.360 nan 0.000 0.493 239 A N 0.911 123.678 122.820 -0.089 0.000 2.016 239 A HA -0.064 4.256 4.320 0.000 0.000 0.217 239 A C 2.160 179.636 177.584 -0.180 0.000 1.162 239 A CA 1.194 53.159 52.037 -0.120 0.000 0.662 239 A CB -0.279 18.640 19.000 -0.134 0.000 0.812 239 A HN 0.219 nan 8.150 nan 0.000 0.450 240 V N -3.801 115.990 119.914 -0.205 0.000 3.608 240 V HA 0.400 4.520 4.120 0.000 0.000 0.269 240 V C 2.038 178.085 176.094 -0.078 0.000 1.245 240 V CA 1.045 63.202 62.300 -0.238 0.000 1.138 240 V CB -0.535 31.113 31.823 -0.292 0.000 0.841 240 V HN 0.392 nan 8.190 nan 0.000 0.451 241 A N 1.132 123.919 122.820 -0.055 0.000 1.897 241 A HA 0.002 4.322 4.320 0.000 0.000 0.215 241 A C 2.178 179.756 177.584 -0.009 0.000 1.181 241 A CA 1.602 53.629 52.037 -0.017 0.000 0.620 241 A CB -0.365 18.625 19.000 -0.015 0.000 0.821 241 A HN 0.555 nan 8.150 nan 0.000 0.443 242 K N -0.343 120.043 120.400 -0.023 0.000 2.444 242 K HA 0.288 4.608 4.320 0.000 0.000 0.193 242 K C 1.209 177.809 176.600 0.001 0.000 1.024 242 K CA 0.459 56.740 56.287 -0.010 0.000 1.077 242 K CB 0.142 32.632 32.500 -0.017 0.000 0.833 242 K HN 0.401 nan 8.250 nan 0.000 0.517 243 A N 0.256 123.078 122.820 0.002 0.000 2.348 243 A HA 0.289 4.609 4.320 0.000 0.000 0.224 243 A C 1.509 179.161 177.584 0.113 0.000 1.227 243 A CA 0.597 52.671 52.037 0.061 0.000 0.885 243 A CB -0.106 18.917 19.000 0.040 0.000 0.933 243 A HN 0.352 nan 8.150 nan 0.000 0.506 244 G N -0.062 108.784 108.800 0.076 0.000 2.328 244 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 244 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 244 G C 0.462 175.420 174.900 0.097 0.000 1.014 244 G CA 0.955 46.099 45.100 0.073 0.000 0.620 244 G HN 0.606 nan 8.290 nan 0.000 0.530 245 K N 1.329 121.832 120.400 0.171 0.000 2.098 245 K HA 0.518 4.838 4.320 0.000 0.000 0.257 245 K C -2.222 174.487 176.600 0.182 0.000 0.999 245 K CA -1.720 54.678 56.287 0.185 0.000 0.924 245 K CB 0.961 33.614 32.500 0.256 0.000 1.028 245 K HN 0.095 nan 8.250 nan 0.000 0.466 246 P HA 0.179 nan 4.420 nan 0.000 0.277 246 P C -1.105 176.292 177.300 0.161 0.000 1.276 246 P CA -0.584 62.581 63.100 0.107 0.000 0.788 246 P CB 0.529 32.265 31.700 0.059 0.000 1.114 247 L N 0.398 121.682 121.223 0.100 0.000 2.493 247 L HA 0.432 4.772 4.340 0.000 0.000 0.265 247 L C -1.852 175.038 176.870 0.033 0.000 0.954 247 L CA -0.748 54.156 54.840 0.106 0.000 0.844 247 L CB 1.623 43.731 42.059 0.082 0.000 1.302 247 L HN 0.279 nan 8.230 nan 0.000 0.405 248 L N 5.735 126.982 121.223 0.041 0.000 2.317 248 L HA 0.565 4.905 4.340 0.000 0.000 0.281 248 L C -0.788 176.088 176.870 0.010 0.000 1.024 248 L CA -0.539 54.303 54.840 0.002 0.000 0.810 248 L CB 1.798 43.870 42.059 0.021 0.000 1.240 248 L HN 0.620 nan 8.230 nan 0.000 0.427 249 I N 6.056 126.613 120.570 -0.022 0.000 2.355 249 I HA 0.378 4.548 4.170 0.000 0.000 0.288 249 I C -0.344 175.784 176.117 0.017 0.000 0.999 249 I CA -0.391 60.906 61.300 -0.004 0.000 1.163 249 I CB 1.684 39.671 38.000 -0.022 0.000 1.316 249 I HN 0.407 nan 8.210 nan 0.000 0.454 250 I N 6.097 126.686 120.570 0.031 0.000 2.355 250 I HA 0.766 4.936 4.170 0.000 0.000 0.288 250 I C 0.102 176.223 176.117 0.006 0.000 0.999 250 I CA -0.242 61.076 61.300 0.030 0.000 1.163 250 I CB 1.488 39.507 38.000 0.031 0.000 1.316 250 I HN 0.657 nan 8.210 nan 0.000 0.454 251 A N 4.658 127.482 122.820 0.007 0.000 2.564 251 A HA 0.473 4.793 4.320 0.000 0.000 0.288 251 A C 0.664 178.251 177.584 0.006 0.000 1.164 251 A CA -0.532 51.507 52.037 0.003 0.000 0.712 251 A CB 1.377 20.384 19.000 0.012 0.000 1.303 251 A HN 0.691 nan 8.150 nan 0.000 0.418 252 E N -0.282 119.922 120.200 0.007 0.000 2.114 252 E HA -0.184 4.166 4.350 0.000 0.000 0.199 252 E C -0.188 176.429 176.600 0.027 0.000 1.008 252 E CA 1.880 58.289 56.400 0.015 0.000 0.810 252 E CB 0.160 29.871 29.700 0.018 0.000 0.739 252 E HN 0.575 nan 8.360 nan 0.000 0.456 253 D N -2.320 118.098 120.400 0.030 0.000 2.738 253 D HA 0.192 4.832 4.640 0.000 0.000 0.308 253 D C -1.727 174.598 176.300 0.043 0.000 1.311 253 D CA -0.454 53.570 54.000 0.041 0.000 0.799 253 D CB 2.009 42.832 40.800 0.039 0.000 1.332 253 D HN -0.225 nan 8.370 nan 0.000 0.441 254 V N 1.779 121.727 119.914 0.056 0.000 2.447 254 V HA 0.312 4.432 4.120 0.000 0.000 0.292 254 V C -0.213 175.916 176.094 0.059 0.000 1.021 254 V CA -0.663 61.673 62.300 0.059 0.000 0.850 254 V CB 1.510 33.380 31.823 0.079 0.000 1.005 254 V HN 0.410 nan 8.190 nan 0.000 0.426 255 E N 2.481 122.707 120.200 0.042 0.000 2.349 255 E HA 0.472 4.822 4.350 0.000 0.000 0.265 255 E C 1.487 178.104 176.600 0.028 0.000 1.064 255 E CA 0.799 57.218 56.400 0.032 0.000 0.886 255 E CB 1.454 31.168 29.700 0.023 0.000 1.036 255 E HN 0.686 nan 8.360 nan 0.000 0.413 256 G N 2.232 111.042 108.800 0.018 0.000 2.656 256 G HA2 -0.439 3.521 3.960 0.000 0.000 0.223 256 G HA3 -0.439 3.521 3.960 0.000 0.000 0.223 256 G C 1.306 176.206 174.900 0.001 0.000 1.130 256 G CA 1.534 46.637 45.100 0.004 0.000 0.758 256 G HN 0.702 nan 8.290 nan 0.000 0.608 257 E N 0.299 120.503 120.200 0.006 0.000 2.031 257 E HA -0.034 4.316 4.350 0.000 0.000 0.193 257 E C 2.766 179.373 176.600 0.011 0.000 0.994 257 E CA 1.172 57.575 56.400 0.005 0.000 0.800 257 E CB -0.252 29.451 29.700 0.006 0.000 0.752 257 E HN 0.418 nan 8.360 nan 0.000 0.447 258 A N 0.626 123.459 122.820 0.022 0.000 2.021 258 A HA 0.018 4.338 4.320 0.000 0.000 0.216 258 A C 2.049 179.664 177.584 0.051 0.000 1.163 258 A CA 0.361 52.416 52.037 0.032 0.000 0.676 258 A CB -0.371 18.649 19.000 0.032 0.000 0.818 258 A HN 0.374 nan 8.150 nan 0.000 0.453 259 L N -0.240 121.017 121.223 0.056 0.000 1.988 259 L HA -0.082 4.258 4.340 0.000 0.000 0.207 259 L C 2.714 179.608 176.870 0.041 0.000 1.071 259 L CA 1.843 56.735 54.840 0.087 0.000 0.744 259 L CB -0.388 41.718 42.059 0.078 0.000 0.893 259 L HN 0.313 nan 8.230 nan 0.000 0.433 260 A N -0.839 121.972 122.820 -0.014 0.000 2.024 260 A HA -0.216 4.104 4.320 0.000 0.000 0.220 260 A C 2.278 179.838 177.584 -0.041 0.000 1.164 260 A CA 2.175 54.174 52.037 -0.065 0.000 0.643 260 A CB -1.228 17.730 19.000 -0.071 0.000 0.806 260 A HN 0.678 nan 8.150 nan 0.000 0.451 261 T N -1.612 112.940 114.554 -0.004 0.000 2.812 261 T HA 0.015 4.365 4.350 0.000 0.000 0.264 261 T C 1.822 176.542 174.700 0.034 0.000 1.042 261 T CA 1.196 63.301 62.100 0.009 0.000 1.140 261 T CB -0.449 68.427 68.868 0.014 0.000 0.870 261 T HN 0.294 nan 8.240 nan 0.000 0.445 262 L N 0.636 121.902 121.223 0.072 0.000 2.093 262 L HA -0.012 4.328 4.340 0.000 0.000 0.208 262 L C 2.902 179.873 176.870 0.168 0.000 1.085 262 L CA 0.608 55.532 54.840 0.140 0.000 0.755 262 L CB -0.577 41.606 42.059 0.207 0.000 0.904 262 L HN 0.159 nan 8.230 nan 0.000 0.435 263 V N -0.295 119.655 119.914 0.059 0.000 2.255 263 V HA -0.262 3.858 4.120 0.000 0.000 0.247 263 V C 2.287 178.349 176.094 -0.055 0.000 1.051 263 V CA 1.826 64.051 62.300 -0.125 0.000 1.018 263 V CB -0.237 31.393 31.823 -0.322 0.000 0.641 263 V HN 0.251 nan 8.190 nan 0.000 0.445 264 V N 0.126 120.015 119.914 -0.041 0.000 3.041 264 V HA -0.107 4.013 4.120 0.000 0.000 0.260 264 V C 2.044 178.152 176.094 0.022 0.000 1.105 264 V CA 1.491 63.785 62.300 -0.009 0.000 1.125 264 V CB -0.979 30.830 31.823 -0.023 0.000 0.730 264 V HN 0.602 nan 8.190 nan 0.000 0.479 265 N N 0.808 119.532 118.700 0.041 0.000 2.494 265 N HA -0.112 4.628 4.740 0.000 0.000 0.182 265 N C 1.838 177.389 175.510 0.069 0.000 1.076 265 N CA 1.646 54.727 53.050 0.052 0.000 0.908 265 N CB 0.376 38.898 38.487 0.058 0.000 0.967 265 N HN 0.741 nan 8.380 nan 0.000 0.449 266 T N -1.529 113.081 114.554 0.094 0.000 3.082 266 T HA 0.095 4.445 4.350 0.000 0.000 0.235 266 T C 1.145 175.887 174.700 0.070 0.000 0.991 266 T CA -0.203 61.960 62.100 0.106 0.000 1.220 266 T CB -0.292 68.691 68.868 0.191 0.000 0.909 266 T HN 0.097 nan 8.240 nan 0.000 0.424 267 M N 1.458 121.096 119.600 0.063 0.000 2.292 267 M HA 0.636 5.116 4.480 0.000 0.000 0.342 267 M C 0.466 176.784 176.300 0.030 0.000 1.538 267 M CA -0.405 54.917 55.300 0.038 0.000 1.163 267 M CB 0.553 33.173 32.600 0.035 0.000 1.823 267 M HN 0.184 nan 8.290 nan 0.000 0.462 268 R N 0.885 121.396 120.500 0.018 0.000 3.728 268 R HA -0.090 4.250 4.340 0.000 0.000 0.478 268 R C -0.268 176.042 176.300 0.016 0.000 0.932 268 R CA 1.122 57.230 56.100 0.013 0.000 1.317 268 R CB -2.137 28.170 30.300 0.012 0.000 1.987 268 R HN 1.148 nan 8.270 nan 0.000 0.509 269 G N -0.950 107.865 108.800 0.025 0.000 2.685 269 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 269 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 269 G C 1.271 176.187 174.900 0.027 0.000 1.277 269 G CA -0.321 44.795 45.100 0.026 0.000 0.986 269 G HN -0.008 nan 8.290 nan 0.000 0.487 270 I N -0.465 120.120 120.570 0.025 0.000 2.070 270 I HA -0.065 4.105 4.170 0.000 0.000 0.224 270 I C 0.800 176.935 176.117 0.029 0.000 1.049 270 I CA 0.781 62.094 61.300 0.022 0.000 1.334 270 I CB -0.609 37.401 38.000 0.017 0.000 1.095 270 I HN 0.007 nan 8.210 nan 0.000 0.391 271 V N 1.976 121.910 119.914 0.032 0.000 2.455 271 V HA 0.089 4.209 4.120 0.000 0.000 0.273 271 V C 0.116 176.242 176.094 0.054 0.000 1.045 271 V CA -0.473 61.849 62.300 0.038 0.000 0.976 271 V CB 0.444 32.284 31.823 0.029 0.000 0.993 271 V HN 0.223 nan 8.190 nan 0.000 0.475 272 K N 4.242 124.676 120.400 0.057 0.000 2.273 272 K HA 0.504 4.824 4.320 0.000 0.000 0.287 272 K C -0.393 176.245 176.600 0.063 0.000 1.089 272 K CA -0.191 56.139 56.287 0.072 0.000 0.909 272 K CB 0.898 33.435 32.500 0.062 0.000 1.123 272 K HN 0.730 nan 8.250 nan 0.000 0.473 273 V N -0.281 119.675 119.914 0.071 0.000 3.126 273 V HA 0.979 5.099 4.120 0.000 0.000 0.314 273 V C -0.935 175.068 176.094 -0.153 0.000 1.138 273 V CA -1.020 61.276 62.300 -0.007 0.000 1.034 273 V CB 1.869 33.688 31.823 -0.006 0.000 1.075 273 V HN 0.652 nan 8.190 nan 0.000 0.442 274 A N 0.832 123.433 122.820 -0.365 0.000 2.587 274 A HA 1.073 5.393 4.320 0.000 0.000 0.293 274 A C -0.484 176.733 177.584 -0.611 0.000 1.087 274 A CA -0.348 51.130 52.037 -0.933 0.000 0.692 274 A CB 1.691 20.345 19.000 -0.577 0.000 1.291 274 A HN 2.585 nan 8.150 nan 0.000 0.407 275 A N 0.079 122.483 122.820 -0.695 0.000 2.449 275 A HA 0.831 5.151 4.320 0.000 0.000 0.302 275 A C -0.703 176.854 177.584 -0.045 0.000 1.048 275 A CA -0.065 51.837 52.037 -0.225 0.000 0.708 275 A CB 1.404 20.334 19.000 -0.118 0.000 1.274 275 A HN 2.277 nan 8.150 nan 0.000 0.410 276 V N -0.918 119.020 119.914 0.041 0.000 2.925 276 V HA 0.602 4.722 4.120 0.000 0.000 0.311 276 V C -0.386 175.774 176.094 0.110 0.000 1.104 276 V CA -1.266 61.104 62.300 0.115 0.000 0.954 276 V CB 1.539 33.467 31.823 0.174 0.000 1.022 276 V HN 0.866 nan 8.190 nan 0.000 0.427 277 K N 1.977 122.441 120.400 0.108 0.000 2.436 277 K HA 0.553 4.873 4.320 0.000 0.000 0.275 277 K C 0.543 177.162 176.600 0.031 0.000 0.999 277 K CA 0.407 56.734 56.287 0.067 0.000 0.980 277 K CB 1.103 33.643 32.500 0.065 0.000 0.919 277 K HN 1.108 nan 8.250 nan 0.000 0.484 278 A N 4.983 127.781 122.820 -0.037 0.000 2.445 278 A HA 0.202 4.522 4.320 0.000 0.000 0.242 278 A C -2.027 175.451 177.584 -0.177 0.000 1.075 278 A CA -1.096 50.844 52.037 -0.161 0.000 0.777 278 A CB -0.326 18.601 19.000 -0.122 0.000 1.013 278 A HN 0.462 nan 8.150 nan 0.000 0.493 279 P HA 0.379 nan 4.420 nan 0.000 0.272 279 P C 0.757 178.015 177.300 -0.070 0.000 1.223 279 P CA 1.373 64.342 63.100 -0.218 0.000 0.784 279 P CB 0.517 31.982 31.700 -0.392 0.000 0.923 280 G N 1.547 110.373 108.800 0.043 0.000 2.645 280 G HA2 -0.051 3.909 3.960 0.000 0.000 0.246 280 G HA3 -0.051 3.909 3.960 0.000 0.000 0.246 280 G C -0.876 174.171 174.900 0.245 0.000 1.322 280 G CA 0.113 45.296 45.100 0.137 0.000 0.898 280 G HN 0.777 nan 8.290 nan 0.000 0.573 281 F N -2.308 117.639 119.950 -0.005 0.000 2.654 281 F HA 0.746 5.273 4.527 0.000 0.000 0.308 281 F C 0.983 176.785 175.800 0.004 0.000 1.108 281 F CA 0.402 58.402 58.000 -0.001 0.000 0.957 281 F CB 1.072 40.078 39.000 0.010 0.000 1.309 281 F HN 2.456 nan 8.300 nan 0.000 0.446 282 G N 1.901 110.682 108.800 -0.032 0.000 2.574 282 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 282 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 282 G C 0.455 175.268 174.900 -0.144 0.000 1.166 282 G CA 0.640 45.668 45.100 -0.119 0.000 0.971 282 G HN 0.852 nan 8.290 nan 0.000 0.542 283 D N 0.562 120.844 120.400 -0.196 0.000 2.277 283 D HA 0.045 4.685 4.640 0.000 0.000 0.208 283 D C 2.510 178.728 176.300 -0.136 0.000 0.962 283 D CA 0.977 54.897 54.000 -0.133 0.000 0.865 283 D CB -0.026 40.707 40.800 -0.111 0.000 0.939 283 D HN 0.253 nan 8.370 nan 0.000 0.510 284 R N 1.444 121.826 120.500 -0.196 0.000 2.061 284 R HA -0.059 4.281 4.340 0.000 0.000 0.230 284 R C 2.308 178.541 176.300 -0.113 0.000 1.140 284 R CA 1.282 57.290 56.100 -0.154 0.000 0.940 284 R CB -0.241 29.950 30.300 -0.181 0.000 0.839 284 R HN 0.194 nan 8.270 nan 0.000 0.429 285 R N 0.579 121.016 120.500 -0.106 0.000 2.193 285 R HA -0.055 4.285 4.340 0.000 0.000 0.229 285 R C 1.647 177.902 176.300 -0.075 0.000 1.110 285 R CA 1.136 57.186 56.100 -0.084 0.000 0.988 285 R CB -0.331 29.936 30.300 -0.054 0.000 0.871 285 R HN 0.060 nan 8.270 nan 0.000 0.458 286 K N 1.290 121.649 120.400 -0.068 0.000 1.991 286 K HA -0.087 4.233 4.320 0.000 0.000 0.212 286 K C 2.259 178.826 176.600 -0.054 0.000 1.049 286 K CA 1.805 58.060 56.287 -0.054 0.000 0.932 286 K CB -0.345 32.126 32.500 -0.049 0.000 0.717 286 K HN 0.332 nan 8.250 nan 0.000 0.441 287 A N 1.000 123.784 122.820 -0.059 0.000 1.975 287 A HA 0.008 4.328 4.320 0.000 0.000 0.215 287 A C 2.130 179.679 177.584 -0.058 0.000 1.170 287 A CA 0.693 52.699 52.037 -0.052 0.000 0.656 287 A CB -0.237 18.733 19.000 -0.050 0.000 0.821 287 A HN 0.154 nan 8.150 nan 0.000 0.449 288 M N -0.985 118.571 119.600 -0.074 0.000 2.229 288 M HA -0.094 4.386 4.480 0.000 0.000 0.264 288 M C 2.066 178.303 176.300 -0.106 0.000 1.063 288 M CA 1.219 56.466 55.300 -0.088 0.000 1.114 288 M CB -0.355 32.181 32.600 -0.106 0.000 1.387 288 M HN 0.498 nan 8.290 nan 0.000 0.420 289 L N 0.183 121.345 121.223 -0.101 0.000 2.179 289 L HA -0.138 4.202 4.340 0.000 0.000 0.208 289 L C 2.294 179.129 176.870 -0.058 0.000 1.096 289 L CA 1.650 56.431 54.840 -0.098 0.000 0.779 289 L CB -0.591 41.417 42.059 -0.085 0.000 0.922 289 L HN 0.196 nan 8.230 nan 0.000 0.443 290 Q N -0.220 119.552 119.800 -0.046 0.000 2.124 290 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 290 Q C 1.718 177.704 176.000 -0.023 0.000 0.977 290 Q CA 1.899 57.685 55.803 -0.029 0.000 0.850 290 Q CB -0.220 28.502 28.738 -0.027 0.000 0.901 290 Q HN 0.514 nan 8.270 nan 0.000 0.429 291 D N -0.238 120.145 120.400 -0.029 0.000 2.116 291 D HA -0.182 4.458 4.640 0.000 0.000 0.193 291 D C 1.751 178.049 176.300 -0.004 0.000 0.998 291 D CA 1.488 55.478 54.000 -0.017 0.000 0.836 291 D CB -0.211 40.576 40.800 -0.021 0.000 0.951 291 D HN 0.360 nan 8.370 nan 0.000 0.449 292 I N 0.958 121.523 120.570 -0.008 0.000 2.226 292 I HA -0.252 3.918 4.170 0.000 0.000 0.245 292 I C 2.458 178.585 176.117 0.017 0.000 1.100 292 I CA 1.047 62.358 61.300 0.019 0.000 1.374 292 I CB -0.231 37.779 38.000 0.017 0.000 1.057 292 I HN -0.072 nan 8.210 nan 0.000 0.413 293 A N 0.514 123.336 122.820 0.004 0.000 1.892 293 A HA -0.264 4.056 4.320 0.000 0.000 0.218 293 A C 2.408 179.998 177.584 0.009 0.000 1.188 293 A CA 2.765 54.806 52.037 0.008 0.000 0.631 293 A CB -1.317 17.683 19.000 0.001 0.000 0.822 293 A HN 0.428 nan 8.150 nan 0.000 0.447 294 T N 0.010 114.566 114.554 0.004 0.000 2.684 294 T HA -0.167 4.183 4.350 0.000 0.000 0.267 294 T C 1.833 176.538 174.700 0.007 0.000 1.036 294 T CA 1.565 63.668 62.100 0.004 0.000 1.148 294 T CB -0.432 68.436 68.868 -0.000 0.000 0.863 294 T HN 0.322 nan 8.240 nan 0.000 0.436 295 L N 1.821 123.050 121.223 0.011 0.000 2.083 295 L HA -0.050 4.290 4.340 0.000 0.000 0.209 295 L C 2.494 179.371 176.870 0.012 0.000 1.083 295 L CA 2.136 56.984 54.840 0.013 0.000 0.752 295 L CB -1.021 41.052 42.059 0.023 0.000 0.899 295 L HN 0.455 nan 8.230 nan 0.000 0.433 296 T N -3.908 110.656 114.554 0.017 0.000 3.081 296 T HA 0.300 4.650 4.350 0.000 0.000 0.250 296 T C 1.292 176.000 174.700 0.013 0.000 1.100 296 T CA 0.239 62.348 62.100 0.015 0.000 1.038 296 T CB -0.388 68.496 68.868 0.026 0.000 0.962 296 T HN 0.643 nan 8.240 nan 0.000 0.516 297 G N 0.588 109.396 108.800 0.014 0.000 2.298 297 G HA2 0.125 4.085 3.960 0.000 0.000 0.287 297 G HA3 0.125 4.085 3.960 0.000 0.000 0.287 297 G C 0.241 175.157 174.900 0.026 0.000 1.075 297 G CA -0.174 44.935 45.100 0.016 0.000 0.960 297 G HN 1.040 nan 8.290 nan 0.000 0.502 298 G N -1.489 107.328 108.800 0.027 0.000 3.013 298 G HA2 0.891 4.851 3.960 0.000 0.000 0.278 298 G HA3 0.891 4.851 3.960 0.000 0.000 0.278 298 G C -0.397 174.516 174.900 0.022 0.000 1.353 298 G CA 0.181 45.302 45.100 0.034 0.000 1.043 298 G HN 0.744 nan 8.290 nan 0.000 0.523 299 T N -0.028 114.539 114.554 0.021 0.000 2.856 299 T HA 0.518 4.868 4.350 0.000 0.000 0.283 299 T C 0.070 174.775 174.700 0.008 0.000 1.008 299 T CA -0.443 61.664 62.100 0.011 0.000 0.997 299 T CB 1.616 70.490 68.868 0.010 0.000 0.992 299 T HN 0.901 nan 8.240 nan 0.000 0.454 300 V N 0.755 120.670 119.914 0.001 0.000 2.432 300 V HA 0.507 4.627 4.120 0.000 0.000 0.271 300 V C -0.121 175.971 176.094 -0.003 0.000 1.046 300 V CA -0.779 61.518 62.300 -0.004 0.000 0.945 300 V CB -0.196 31.621 31.823 -0.011 0.000 0.992 300 V HN 0.746 nan 8.190 nan 0.000 0.471 301 I N 5.088 125.657 120.570 -0.003 0.000 2.293 301 I HA 0.229 4.399 4.170 0.000 0.000 0.299 301 I C 0.852 176.966 176.117 -0.005 0.000 1.153 301 I CA 1.065 62.363 61.300 -0.003 0.000 1.302 301 I CB 0.044 38.042 38.000 -0.002 0.000 1.460 301 I HN 0.736 nan 8.210 nan 0.000 0.552 302 S N 4.634 120.331 115.700 -0.005 0.000 2.616 302 S HA 0.303 4.773 4.470 0.000 0.000 0.277 302 S C 1.059 175.657 174.600 -0.005 0.000 1.234 302 S CA -0.796 57.400 58.200 -0.006 0.000 1.028 302 S CB 1.655 64.850 63.200 -0.008 0.000 0.988 302 S HN 0.482 nan 8.310 nan 0.000 0.522 303 E N 1.513 121.710 120.200 -0.004 0.000 2.190 303 E HA -0.038 4.312 4.350 0.000 0.000 0.191 303 E C 1.064 177.662 176.600 -0.003 0.000 0.978 303 E CA 0.732 57.130 56.400 -0.003 0.000 0.839 303 E CB -0.096 29.604 29.700 -0.001 0.000 0.787 303 E HN 0.617 nan 8.360 nan 0.000 0.473 304 E N 0.273 120.471 120.200 -0.004 0.000 2.516 304 E HA 0.009 4.359 4.350 0.000 0.000 0.199 304 E C 1.495 178.092 176.600 -0.004 0.000 1.069 304 E CA 0.338 56.736 56.400 -0.004 0.000 0.876 304 E CB 0.009 29.705 29.700 -0.006 0.000 0.843 304 E HN 0.289 nan 8.360 nan 0.000 0.530 305 I N -1.942 118.626 120.570 -0.004 0.000 4.035 305 I HA 0.267 4.437 4.170 0.000 0.000 0.321 305 I C 1.549 177.664 176.117 -0.003 0.000 1.289 305 I CA 0.384 61.682 61.300 -0.004 0.000 1.236 305 I CB 0.590 38.588 38.000 -0.004 0.000 1.076 305 I HN 0.225 nan 8.210 nan 0.000 0.418 306 G N 1.413 110.211 108.800 -0.003 0.000 2.254 306 G HA2 -0.259 3.701 3.960 0.000 0.000 0.225 306 G HA3 -0.259 3.701 3.960 0.000 0.000 0.225 306 G C 0.457 175.355 174.900 -0.003 0.000 1.003 306 G CA -0.331 44.767 45.100 -0.002 0.000 0.622 306 G HN 0.216 nan 8.290 nan 0.000 0.507 307 M N 1.475 121.074 119.600 -0.003 0.000 2.286 307 M HA 0.294 4.774 4.480 0.000 0.000 0.365 307 M C 0.528 176.826 176.300 -0.003 0.000 1.443 307 M CA 1.097 56.395 55.300 -0.003 0.000 0.951 307 M CB 0.310 32.908 32.600 -0.003 0.000 1.961 307 M HN 0.348 nan 8.290 nan 0.000 0.468 308 E N 2.060 122.258 120.200 -0.003 0.000 2.281 308 E HA 0.332 4.682 4.350 0.000 0.000 0.262 308 E C 0.297 176.895 176.600 -0.004 0.000 0.933 308 E CA -0.654 55.744 56.400 -0.003 0.000 0.809 308 E CB 1.570 31.268 29.700 -0.003 0.000 1.242 308 E HN 0.702 nan 8.360 nan 0.000 0.418 309 L N 1.343 122.564 121.223 -0.004 0.000 2.131 309 L HA -0.159 4.181 4.340 0.000 0.000 0.210 309 L C 1.992 178.857 176.870 -0.009 0.000 1.092 309 L CA 1.171 56.008 54.840 -0.006 0.000 0.759 309 L CB -0.274 41.782 42.059 -0.004 0.000 0.903 309 L HN 0.596 nan 8.230 nan 0.000 0.435 310 E N 0.444 120.640 120.200 -0.008 0.000 2.153 310 E HA -0.188 4.162 4.350 0.000 0.000 0.194 310 E C 0.762 177.355 176.600 -0.012 0.000 0.988 310 E CA 0.934 57.328 56.400 -0.010 0.000 0.811 310 E CB -0.008 29.688 29.700 -0.007 0.000 0.746 310 E HN 0.303 nan 8.360 nan 0.000 0.466 311 K N 0.723 121.117 120.400 -0.010 0.000 2.997 311 K HA 0.319 4.639 4.320 0.000 0.000 0.249 311 K C -0.959 175.635 176.600 -0.011 0.000 1.284 311 K CA -0.202 56.079 56.287 -0.010 0.000 1.245 311 K CB 1.294 33.790 32.500 -0.007 0.000 1.670 311 K HN 0.021 nan 8.250 nan 0.000 0.385 312 A N 0.190 123.001 122.820 -0.015 0.000 2.486 312 A HA 0.687 5.007 4.320 0.000 0.000 0.300 312 A C -0.411 177.157 177.584 -0.028 0.000 1.048 312 A CA -0.690 51.337 52.037 -0.017 0.000 0.696 312 A CB 1.238 20.229 19.000 -0.015 0.000 1.278 312 A HN 0.248 nan 8.150 nan 0.000 0.405 313 T N 1.244 115.781 114.554 -0.028 0.000 2.841 313 T HA 0.470 4.820 4.350 0.000 0.000 0.276 313 T C 1.294 175.960 174.700 -0.057 0.000 1.003 313 T CA -0.550 61.524 62.100 -0.043 0.000 0.995 313 T CB 0.568 69.419 68.868 -0.029 0.000 1.260 313 T HN 0.365 nan 8.240 nan 0.000 0.581 314 L N 0.912 122.081 121.223 -0.089 0.000 2.042 314 L HA -0.110 4.230 4.340 0.000 0.000 0.210 314 L C 2.820 179.694 176.870 0.008 0.000 1.076 314 L CA 1.656 56.424 54.840 -0.119 0.000 0.749 314 L CB -1.052 40.906 42.059 -0.168 0.000 0.893 314 L HN 0.847 nan 8.230 nan 0.000 0.432 315 E N -0.160 120.051 120.200 0.017 0.000 2.171 315 E HA -0.284 4.066 4.350 0.000 0.000 0.197 315 E C 1.079 177.703 176.600 0.041 0.000 0.997 315 E CA 1.717 58.141 56.400 0.040 0.000 0.810 315 E CB -0.523 29.191 29.700 0.023 0.000 0.738 315 E HN 0.560 nan 8.360 nan 0.000 0.467 316 D N 0.405 120.821 120.400 0.026 0.000 2.317 316 D HA 0.018 4.658 4.640 0.000 0.000 0.211 316 D C 0.429 176.755 176.300 0.042 0.000 0.966 316 D CA 0.377 54.392 54.000 0.025 0.000 0.876 316 D CB 0.081 40.887 40.800 0.009 0.000 0.927 316 D HN 0.134 nan 8.370 nan 0.000 0.519 317 L N 0.454 121.718 121.223 0.069 0.000 2.439 317 L HA 0.386 4.726 4.340 0.000 0.000 0.261 317 L C 1.306 178.255 176.870 0.132 0.000 1.153 317 L CA -0.242 54.664 54.840 0.110 0.000 0.808 317 L CB 1.051 43.206 42.059 0.159 0.000 1.126 317 L HN -0.164 nan 8.230 nan 0.000 0.460 318 G N 0.518 109.385 108.800 0.112 0.000 2.522 318 G HA2 0.610 4.570 3.960 0.000 0.000 0.304 318 G HA3 0.610 4.570 3.960 0.000 0.000 0.304 318 G C -1.060 173.874 174.900 0.056 0.000 1.210 318 G CA -0.282 44.862 45.100 0.073 0.000 0.960 318 G HN 0.512 nan 8.290 nan 0.000 0.497 319 Q N -1.533 118.261 119.800 -0.010 0.000 2.377 319 Q HA 0.586 4.926 4.340 0.000 0.000 0.279 319 Q C -0.997 174.957 176.000 -0.076 0.000 1.049 319 Q CA -0.737 55.008 55.803 -0.097 0.000 0.825 319 Q CB 2.611 31.243 28.738 -0.176 0.000 1.401 319 Q HN 0.870 nan 8.270 nan 0.000 0.404 320 A N 1.124 123.887 122.820 -0.095 0.000 2.566 320 A HA 0.481 4.801 4.320 0.000 0.000 0.292 320 A C -0.456 177.077 177.584 -0.085 0.000 1.112 320 A CA -0.577 51.419 52.037 -0.068 0.000 0.707 320 A CB 1.593 20.569 19.000 -0.040 0.000 1.302 320 A HN 0.752 nan 8.150 nan 0.000 0.409 321 K N -0.573 119.788 120.400 -0.065 0.000 2.296 321 K HA 0.118 4.438 4.320 0.000 0.000 0.200 321 K C 0.554 177.121 176.600 -0.054 0.000 1.048 321 K CA 1.022 57.271 56.287 -0.063 0.000 0.966 321 K CB 0.127 32.598 32.500 -0.049 0.000 0.754 321 K HN 0.571 nan 8.250 nan 0.000 0.466 322 R N -1.135 119.338 120.500 -0.046 0.000 2.712 322 R HA 0.380 4.720 4.340 0.000 0.000 0.272 322 R C -2.126 174.153 176.300 -0.036 0.000 1.032 322 R CA -0.660 55.417 56.100 -0.038 0.000 0.874 322 R CB 2.463 32.744 30.300 -0.033 0.000 1.256 322 R HN -0.103 nan 8.270 nan 0.000 0.468 323 V N 1.808 121.702 119.914 -0.032 0.000 2.882 323 V HA 0.571 4.691 4.120 0.000 0.000 0.295 323 V C -1.768 174.307 176.094 -0.032 0.000 1.273 323 V CA -0.518 61.760 62.300 -0.037 0.000 0.949 323 V CB 2.050 33.853 31.823 -0.032 0.000 1.071 323 V HN 0.577 nan 8.190 nan 0.000 0.432 324 V N 5.114 125.002 119.914 -0.044 0.000 2.487 324 V HA 0.828 4.948 4.120 0.000 0.000 0.298 324 V C -0.720 175.353 176.094 -0.035 0.000 1.028 324 V CA -0.491 61.793 62.300 -0.027 0.000 0.860 324 V CB 1.460 33.270 31.823 -0.022 0.000 0.991 324 V HN 0.757 nan 8.190 nan 0.000 0.427 325 I N 6.559 127.139 120.570 0.017 0.000 2.474 325 I HA 0.592 4.762 4.170 0.000 0.000 0.294 325 I C 0.209 176.413 176.117 0.145 0.000 1.005 325 I CA -0.156 61.173 61.300 0.049 0.000 1.113 325 I CB 1.875 39.935 38.000 0.099 0.000 1.289 325 I HN 0.980 nan 8.210 nan 0.000 0.436 326 N N 4.742 123.493 118.700 0.085 0.000 3.283 326 N HA 0.308 5.048 4.740 0.000 0.000 0.338 326 N C 0.622 176.007 175.510 -0.208 0.000 1.517 326 N CA -0.779 52.349 53.050 0.129 0.000 0.733 326 N CB 0.858 39.392 38.487 0.080 0.000 1.797 326 N HN 0.408 nan 8.380 nan 0.000 0.637 327 K N -0.371 119.892 120.400 -0.227 0.000 2.127 327 K HA -0.236 4.084 4.320 0.000 0.000 0.212 327 K C -0.298 176.042 176.600 -0.434 0.000 1.050 327 K CA 2.957 58.953 56.287 -0.485 0.000 0.929 327 K CB -0.226 32.196 32.500 -0.129 0.000 0.715 327 K HN 0.736 nan 8.250 nan 0.000 0.457 328 D N -3.080 117.184 120.400 -0.226 0.000 2.523 328 D HA 0.078 4.718 4.640 0.000 0.000 0.269 328 D C -0.564 175.685 176.300 -0.085 0.000 1.374 328 D CA -0.364 53.556 54.000 -0.135 0.000 0.820 328 D CB 0.883 41.639 40.800 -0.073 0.000 1.211 328 D HN -0.163 nan 8.370 nan 0.000 0.502 329 T N 0.194 114.685 114.554 -0.105 0.000 2.848 329 T HA 0.599 4.949 4.350 0.000 0.000 0.285 329 T C -1.029 173.562 174.700 -0.183 0.000 0.995 329 T CA -0.282 61.746 62.100 -0.120 0.000 0.970 329 T CB 1.897 70.711 68.868 -0.089 0.000 0.976 329 T HN -0.117 nan 8.240 nan 0.000 0.441 330 T N 2.515 116.851 114.554 -0.364 0.000 2.807 330 T HA 0.681 5.031 4.350 0.000 0.000 0.279 330 T C -0.432 173.907 174.700 -0.603 0.000 0.993 330 T CA -0.590 61.207 62.100 -0.506 0.000 0.970 330 T CB 1.515 69.945 68.868 -0.730 0.000 0.950 330 T HN 0.643 nan 8.240 nan 0.000 0.441 331 T N 2.883 117.227 114.554 -0.349 0.000 2.991 331 T HA 0.649 4.999 4.350 0.000 0.000 0.303 331 T C -0.558 174.051 174.700 -0.151 0.000 1.015 331 T CA -0.930 61.019 62.100 -0.250 0.000 1.007 331 T CB 0.285 69.057 68.868 -0.161 0.000 1.034 331 T HN 0.652 nan 8.240 nan 0.000 0.446 332 I N 2.603 123.110 120.570 -0.104 0.000 2.525 332 I HA 0.792 4.962 4.170 0.000 0.000 0.301 332 I C -1.228 174.869 176.117 -0.033 0.000 0.992 332 I CA -1.377 59.896 61.300 -0.045 0.000 1.162 332 I CB 1.531 39.532 38.000 0.002 0.000 1.332 332 I HN 0.604 nan 8.210 nan 0.000 0.458 333 I N 4.404 124.956 120.570 -0.031 0.000 2.466 333 I HA 0.331 4.501 4.170 0.000 0.000 0.289 333 I C -0.852 175.249 176.117 -0.027 0.000 1.026 333 I CA -0.393 60.889 61.300 -0.029 0.000 1.078 333 I CB 1.560 39.540 38.000 -0.033 0.000 1.249 333 I HN 0.733 nan 8.210 nan 0.000 0.429 334 D N 4.932 125.319 120.400 -0.022 0.000 3.515 334 D HA -0.111 4.529 4.640 0.000 0.000 0.247 334 D C -0.018 176.267 176.300 -0.025 0.000 1.084 334 D CA 0.784 54.770 54.000 -0.023 0.000 1.030 334 D CB -0.133 40.650 40.800 -0.028 0.000 0.946 334 D HN 0.824 nan 8.370 nan 0.000 0.420 335 G N 0.874 109.664 108.800 -0.016 0.000 2.432 335 G HA2 0.396 4.356 3.960 0.000 0.000 0.257 335 G HA3 0.396 4.356 3.960 0.000 0.000 0.257 335 G C 1.376 176.266 174.900 -0.017 0.000 1.238 335 G CA -0.344 44.748 45.100 -0.014 0.000 0.838 335 G HN 0.304 nan 8.290 nan 0.000 0.547 336 V N 2.491 122.391 119.914 -0.022 0.000 3.510 336 V HA 0.041 4.161 4.120 0.000 0.000 0.270 336 V C 2.068 178.156 176.094 -0.010 0.000 1.201 336 V CA 0.740 63.027 62.300 -0.021 0.000 1.166 336 V CB -1.019 30.785 31.823 -0.031 0.000 0.825 336 V HN 0.797 nan 8.190 nan 0.000 0.484 337 G N 0.897 109.694 108.800 -0.004 0.000 2.321 337 G HA2 0.094 4.054 3.960 0.000 0.000 0.237 337 G HA3 0.094 4.054 3.960 0.000 0.000 0.237 337 G C 0.060 174.959 174.900 -0.001 0.000 1.282 337 G CA -0.254 44.846 45.100 0.000 0.000 0.886 337 G HN 0.262 nan 8.290 nan 0.000 0.528 338 E N 1.364 121.564 120.200 -0.000 0.000 2.437 338 E HA -0.017 4.333 4.350 0.000 0.000 0.263 338 E C 1.282 177.881 176.600 -0.002 0.000 1.030 338 E CA -0.236 56.164 56.400 -0.001 0.000 0.934 338 E CB 0.761 30.461 29.700 0.000 0.000 0.943 338 E HN 0.523 nan 8.360 nan 0.000 0.444 339 E N 1.773 121.971 120.200 -0.003 0.000 2.150 339 E HA -0.146 4.204 4.350 0.000 0.000 0.193 339 E C 1.648 178.247 176.600 -0.002 0.000 0.985 339 E CA 1.228 57.626 56.400 -0.003 0.000 0.814 339 E CB -0.104 29.594 29.700 -0.003 0.000 0.752 339 E HN 0.552 nan 8.360 nan 0.000 0.466 340 A N 1.264 124.083 122.820 -0.002 0.000 1.873 340 A HA -0.066 4.254 4.320 0.000 0.000 0.215 340 A C 2.411 179.994 177.584 -0.002 0.000 1.186 340 A CA 2.035 54.071 52.037 -0.002 0.000 0.616 340 A CB -0.613 18.387 19.000 -0.001 0.000 0.823 340 A HN 0.266 nan 8.150 nan 0.000 0.442 341 A N -0.145 122.674 122.820 -0.001 0.000 1.902 341 A HA -0.062 4.258 4.320 0.000 0.000 0.217 341 A C 2.115 179.698 177.584 -0.002 0.000 1.181 341 A CA 1.572 53.608 52.037 -0.001 0.000 0.623 341 A CB -0.601 18.399 19.000 0.000 0.000 0.818 341 A HN 0.497 nan 8.150 nan 0.000 0.443 342 I N -0.908 119.662 120.570 -0.001 0.000 2.286 342 I HA -0.217 3.953 4.170 0.000 0.000 0.245 342 I C 2.585 178.700 176.117 -0.003 0.000 1.104 342 I CA 1.025 62.324 61.300 -0.001 0.000 1.397 342 I CB -0.301 37.699 38.000 -0.000 0.000 1.072 342 I HN 0.207 nan 8.210 nan 0.000 0.417 343 Q N 0.818 120.617 119.800 -0.003 0.000 2.170 343 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 343 Q C 2.309 178.306 176.000 -0.004 0.000 0.976 343 Q CA 1.636 57.437 55.803 -0.004 0.000 0.858 343 Q CB -1.007 27.729 28.738 -0.003 0.000 0.907 343 Q HN 0.573 nan 8.270 nan 0.000 0.433 344 G N 0.043 108.841 108.800 -0.004 0.000 2.418 344 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 344 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 344 G C 1.673 176.570 174.900 -0.006 0.000 1.158 344 G CA 0.816 45.913 45.100 -0.004 0.000 0.771 344 G HN 0.277 nan 8.290 nan 0.000 0.545 345 R N -0.219 120.278 120.500 -0.006 0.000 2.148 345 R HA 0.118 4.458 4.340 0.000 0.000 0.223 345 R C 2.548 178.843 176.300 -0.009 0.000 1.088 345 R CA 0.676 56.771 56.100 -0.008 0.000 0.985 345 R CB -0.434 29.862 30.300 -0.007 0.000 0.880 345 R HN 0.237 nan 8.270 nan 0.000 0.451 346 V N 0.285 120.195 119.914 -0.007 0.000 2.270 346 V HA -0.191 3.929 4.120 0.000 0.000 0.245 346 V C 2.225 178.314 176.094 -0.009 0.000 1.043 346 V CA 1.972 64.267 62.300 -0.008 0.000 1.014 346 V CB -0.737 31.082 31.823 -0.006 0.000 0.645 346 V HN 0.504 nan 8.190 nan 0.000 0.447 347 A N -1.222 121.594 122.820 -0.007 0.000 2.019 347 A HA -0.280 4.040 4.320 0.000 0.000 0.219 347 A C 2.157 179.736 177.584 -0.008 0.000 1.164 347 A CA 1.860 53.892 52.037 -0.007 0.000 0.644 347 A CB -0.445 18.551 19.000 -0.006 0.000 0.805 347 A HN 0.642 nan 8.150 nan 0.000 0.449 348 Q N -0.694 119.100 119.800 -0.009 0.000 2.079 348 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 348 Q C 1.941 177.933 176.000 -0.013 0.000 0.974 348 Q CA 1.619 57.416 55.803 -0.011 0.000 0.840 348 Q CB -0.219 28.512 28.738 -0.011 0.000 0.898 348 Q HN 0.789 nan 8.270 nan 0.000 0.430 349 I N -0.191 120.370 120.570 -0.015 0.000 2.480 349 I HA -0.176 3.994 4.170 0.000 0.000 0.251 349 I C 2.272 178.379 176.117 -0.017 0.000 1.124 349 I CA 0.404 61.693 61.300 -0.018 0.000 1.444 349 I CB -0.212 37.775 38.000 -0.021 0.000 1.098 349 I HN 0.064 nan 8.210 nan 0.000 0.428 350 R N 0.843 121.334 120.500 -0.014 0.000 2.103 350 R HA -0.252 4.088 4.340 0.000 0.000 0.242 350 R C 2.180 178.473 176.300 -0.011 0.000 1.142 350 R CA 1.666 57.759 56.100 -0.012 0.000 0.960 350 R CB -0.705 29.589 30.300 -0.010 0.000 0.858 350 R HN 0.536 nan 8.270 nan 0.000 0.439 351 Q N 0.920 120.714 119.800 -0.010 0.000 1.975 351 Q HA -0.225 4.115 4.340 0.000 0.000 0.205 351 Q C 2.022 178.016 176.000 -0.010 0.000 0.990 351 Q CA 1.780 57.578 55.803 -0.009 0.000 0.845 351 Q CB -0.054 28.679 28.738 -0.008 0.000 0.913 351 Q HN 0.404 nan 8.270 nan 0.000 0.420 352 Q N -0.117 119.676 119.800 -0.013 0.000 2.325 352 Q HA -0.183 4.157 4.340 0.000 0.000 0.211 352 Q C 1.907 177.898 176.000 -0.015 0.000 0.988 352 Q CA 1.157 56.951 55.803 -0.014 0.000 0.887 352 Q CB -0.170 28.557 28.738 -0.018 0.000 0.915 352 Q HN 0.509 nan 8.270 nan 0.000 0.440 353 I N 1.048 121.609 120.570 -0.016 0.000 2.676 353 I HA -0.229 3.941 4.170 0.000 0.000 0.259 353 I C 2.479 178.590 176.117 -0.010 0.000 1.194 353 I CA 0.879 62.170 61.300 -0.016 0.000 1.473 353 I CB -0.423 37.567 38.000 -0.017 0.000 1.096 353 I HN 0.297 nan 8.210 nan 0.000 0.443 354 E N 1.523 121.718 120.200 -0.008 0.000 2.267 354 E HA -0.279 4.071 4.350 0.000 0.000 0.197 354 E C 1.525 178.123 176.600 -0.003 0.000 0.998 354 E CA 1.261 57.658 56.400 -0.005 0.000 0.830 354 E CB -0.063 29.634 29.700 -0.004 0.000 0.751 354 E HN 0.469 nan 8.360 nan 0.000 0.491 355 E N 1.417 121.615 120.200 -0.003 0.000 2.021 355 E HA -0.087 4.263 4.350 0.000 0.000 0.200 355 E C 1.132 177.734 176.600 0.004 0.000 1.015 355 E CA 2.100 58.500 56.400 -0.000 0.000 0.824 355 E CB -0.472 29.228 29.700 -0.000 0.000 0.762 355 E HN 0.470 nan 8.360 nan 0.000 0.454 356 A N -0.607 122.216 122.820 0.005 0.000 2.783 356 A HA -0.285 4.035 4.320 0.000 0.000 0.292 356 A C 1.399 178.993 177.584 0.016 0.000 1.495 356 A CA 1.247 53.289 52.037 0.010 0.000 0.787 356 A CB -2.454 16.550 19.000 0.007 0.000 1.017 356 A HN 0.316 nan 8.150 nan 0.000 0.516 357 T N -1.012 113.553 114.554 0.019 0.000 2.867 357 T HA 0.214 4.564 4.350 0.000 0.000 0.268 357 T C 0.952 175.673 174.700 0.035 0.000 1.057 357 T CA 1.631 63.745 62.100 0.023 0.000 1.136 357 T CB -0.026 68.856 68.868 0.023 0.000 0.874 357 T HN 1.576 nan 8.240 nan 0.000 0.466 358 S N -0.587 115.143 115.700 0.051 0.000 2.541 358 S HA 0.320 4.790 4.470 0.000 0.000 0.271 358 S C -0.688 173.959 174.600 0.078 0.000 1.133 358 S CA -0.727 57.516 58.200 0.073 0.000 0.876 358 S CB 1.769 65.034 63.200 0.108 0.000 1.105 358 S HN -0.006 nan 8.310 nan 0.000 0.470 359 D N 1.171 121.619 120.400 0.079 0.000 2.309 359 D HA 0.018 4.658 4.640 0.000 0.000 0.212 359 D C 1.108 177.463 176.300 0.091 0.000 0.968 359 D CA 1.063 55.103 54.000 0.066 0.000 0.882 359 D CB -0.072 40.763 40.800 0.058 0.000 0.918 359 D HN 0.594 nan 8.370 nan 0.000 0.503 360 Y N 1.236 121.538 120.300 0.004 0.000 2.153 360 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 360 Y C 1.423 177.323 175.900 -0.000 0.000 1.127 360 Y CA 1.648 59.751 58.100 0.005 0.000 1.131 360 Y CB -0.215 38.249 38.460 0.007 0.000 0.995 360 Y HN -0.111 nan 8.280 nan 0.000 0.505 361 D N -0.543 119.878 120.400 0.036 0.000 2.144 361 D HA -0.140 4.500 4.640 0.000 0.000 0.200 361 D C 2.148 178.395 176.300 -0.088 0.000 0.978 361 D CA 1.196 55.165 54.000 -0.051 0.000 0.833 361 D CB -0.179 40.645 40.800 0.040 0.000 0.961 361 D HN 0.194 nan 8.370 nan 0.000 0.470 362 R N 0.651 121.123 120.500 -0.047 0.000 2.148 362 R HA -0.109 4.231 4.340 0.000 0.000 0.227 362 R C 1.945 178.205 176.300 -0.067 0.000 1.103 362 R CA 0.946 57.020 56.100 -0.043 0.000 0.983 362 R CB 0.090 30.381 30.300 -0.016 0.000 0.874 362 R HN 0.276 nan 8.270 nan 0.000 0.451 363 E N 0.070 120.210 120.200 -0.099 0.000 2.122 363 E HA -0.156 4.194 4.350 0.000 0.000 0.190 363 E C 1.527 178.033 176.600 -0.157 0.000 0.977 363 E CA 0.823 57.158 56.400 -0.108 0.000 0.820 363 E CB 0.262 29.904 29.700 -0.097 0.000 0.770 363 E HN -0.010 nan 8.360 nan 0.000 0.462 364 K N 0.376 120.619 120.400 -0.262 0.000 2.155 364 K HA 0.022 4.342 4.320 0.000 0.000 0.203 364 K C 1.999 178.506 176.600 -0.155 0.000 1.052 364 K CA 0.615 56.740 56.287 -0.270 0.000 0.948 364 K CB 0.035 32.265 32.500 -0.450 0.000 0.728 364 K HN 0.146 nan 8.250 nan 0.000 0.448 365 L N -0.089 121.060 121.223 -0.124 0.000 2.240 365 L HA -0.078 4.262 4.340 0.000 0.000 0.211 365 L C 2.282 179.117 176.870 -0.059 0.000 1.106 365 L CA 0.673 55.466 54.840 -0.079 0.000 0.793 365 L CB -0.290 41.732 42.059 -0.062 0.000 0.927 365 L HN 0.167 nan 8.230 nan 0.000 0.446 366 Q N 0.994 120.757 119.800 -0.061 0.000 2.119 366 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 366 Q C 1.910 177.888 176.000 -0.037 0.000 0.972 366 Q CA 1.644 57.421 55.803 -0.043 0.000 0.847 366 Q CB -0.002 28.712 28.738 -0.040 0.000 0.903 366 Q HN 0.464 nan 8.270 nan 0.000 0.433 367 E N -0.602 119.570 120.200 -0.047 0.000 2.150 367 E HA -0.134 4.216 4.350 0.000 0.000 0.193 367 E C 2.071 178.658 176.600 -0.020 0.000 0.985 367 E CA 0.817 57.199 56.400 -0.031 0.000 0.814 367 E CB -0.015 29.663 29.700 -0.038 0.000 0.752 367 E HN 0.295 nan 8.360 nan 0.000 0.466 368 R N 0.258 120.740 120.500 -0.030 0.000 2.115 368 R HA -0.057 4.283 4.340 0.000 0.000 0.226 368 R C 2.356 178.648 176.300 -0.014 0.000 1.100 368 R CA 0.721 56.808 56.100 -0.022 0.000 0.980 368 R CB -0.093 30.186 30.300 -0.034 0.000 0.875 368 R HN 0.038 nan 8.270 nan 0.000 0.445 369 V N 1.040 120.943 119.914 -0.018 0.000 2.270 369 V HA -0.230 3.890 4.120 0.000 0.000 0.245 369 V C 2.471 178.561 176.094 -0.007 0.000 1.043 369 V CA 1.989 64.281 62.300 -0.013 0.000 1.014 369 V CB -0.773 31.041 31.823 -0.015 0.000 0.645 369 V HN 0.378 nan 8.190 nan 0.000 0.447 370 A N -0.078 122.738 122.820 -0.007 0.000 1.892 370 A HA -0.251 4.069 4.320 0.000 0.000 0.218 370 A C 2.287 179.874 177.584 0.004 0.000 1.188 370 A CA 1.980 54.016 52.037 -0.002 0.000 0.631 370 A CB -0.506 18.492 19.000 -0.003 0.000 0.822 370 A HN 0.424 nan 8.150 nan 0.000 0.447 371 K N -0.914 119.492 120.400 0.011 0.000 2.032 371 K HA -0.126 4.194 4.320 0.000 0.000 0.209 371 K C 1.921 178.533 176.600 0.021 0.000 1.048 371 K CA 1.322 57.623 56.287 0.024 0.000 0.927 371 K CB -0.794 31.732 32.500 0.042 0.000 0.712 371 K HN 0.442 nan 8.250 nan 0.000 0.441 372 L N 0.531 121.762 121.223 0.014 0.000 2.034 372 L HA 0.041 4.381 4.340 0.000 0.000 0.203 372 L C 2.118 178.991 176.870 0.006 0.000 1.074 372 L CA 1.871 56.718 54.840 0.011 0.000 0.748 372 L CB -0.867 41.196 42.059 0.005 0.000 0.905 372 L HN 0.121 nan 8.230 nan 0.000 0.439 373 A N -1.132 121.689 122.820 0.002 0.000 2.119 373 A HA 0.141 4.461 4.320 0.000 0.000 0.216 373 A C 2.163 179.746 177.584 -0.001 0.000 1.152 373 A CA 0.901 52.937 52.037 -0.001 0.000 0.708 373 A CB -1.126 17.872 19.000 -0.003 0.000 0.805 373 A HN 0.500 nan 8.150 nan 0.000 0.460 374 G N -0.551 108.249 108.800 -0.000 0.000 2.448 374 G HA2 0.357 4.317 3.960 0.000 0.000 0.218 374 G HA3 0.357 4.317 3.960 0.000 0.000 0.218 374 G C 1.115 176.014 174.900 -0.003 0.000 1.135 374 G CA 0.673 45.772 45.100 -0.001 0.000 0.784 374 G HN 1.584 nan 8.290 nan 0.000 0.543 375 G N -1.589 107.210 108.800 -0.001 0.000 2.894 375 G HA2 -0.028 3.932 3.960 0.000 0.000 0.247 375 G HA3 -0.028 3.932 3.960 0.000 0.000 0.247 375 G C -0.590 174.305 174.900 -0.008 0.000 1.442 375 G CA -0.255 44.843 45.100 -0.004 0.000 0.897 375 G HN 0.947 nan 8.290 nan 0.000 0.550 376 V N 0.422 120.328 119.914 -0.012 0.000 2.540 376 V HA 0.742 4.862 4.120 0.000 0.000 0.302 376 V C 0.727 176.809 176.094 -0.019 0.000 1.035 376 V CA -0.071 62.218 62.300 -0.018 0.000 0.873 376 V CB 1.627 33.436 31.823 -0.023 0.000 0.992 376 V HN 2.011 nan 8.190 nan 0.000 0.428 377 A N 4.503 127.310 122.820 -0.021 0.000 2.252 377 A HA 0.715 5.035 4.320 0.000 0.000 0.309 377 A C -0.236 177.334 177.584 -0.023 0.000 1.285 377 A CA -0.408 51.617 52.037 -0.020 0.000 0.900 377 A CB 0.861 19.850 19.000 -0.018 0.000 1.157 377 A HN 1.342 nan 8.150 nan 0.000 0.536 378 V N 1.947 121.848 119.914 -0.022 0.000 2.481 378 V HA 0.736 4.856 4.120 0.000 0.000 0.286 378 V C -0.366 175.716 176.094 -0.020 0.000 1.042 378 V CA -0.609 61.678 62.300 -0.023 0.000 0.928 378 V CB 1.021 32.831 31.823 -0.022 0.000 0.986 378 V HN 0.596 nan 8.190 nan 0.000 0.462 379 I N 5.107 125.664 120.570 -0.020 0.000 2.359 379 I HA 0.422 4.592 4.170 0.000 0.000 0.284 379 I C 0.237 176.345 176.117 -0.015 0.000 1.018 379 I CA -0.492 60.798 61.300 -0.017 0.000 1.173 379 I CB 1.245 39.235 38.000 -0.017 0.000 1.326 379 I HN 0.619 nan 8.210 nan 0.000 0.462 380 K N 5.559 125.950 120.400 -0.014 0.000 2.312 380 K HA 0.374 4.694 4.320 0.000 0.000 0.287 380 K C -0.614 175.980 176.600 -0.010 0.000 1.062 380 K CA -0.440 55.840 56.287 -0.012 0.000 0.934 380 K CB 1.629 34.122 32.500 -0.012 0.000 1.027 380 K HN 0.312 nan 8.250 nan 0.000 0.478 381 V N 2.969 122.878 119.914 -0.009 0.000 2.406 381 V HA 0.258 4.378 4.120 0.000 0.000 0.272 381 V C 0.713 176.803 176.094 -0.007 0.000 1.043 381 V CA -0.609 61.686 62.300 -0.007 0.000 0.915 381 V CB 1.267 33.086 31.823 -0.007 0.000 0.988 381 V HN 0.906 nan 8.190 nan 0.000 0.466 382 G N 3.185 111.982 108.800 -0.006 0.000 2.410 382 G HA2 0.834 4.794 3.960 0.000 0.000 0.330 382 G HA3 0.834 4.794 3.960 0.000 0.000 0.330 382 G C -0.490 174.407 174.900 -0.005 0.000 1.142 382 G CA 0.155 45.251 45.100 -0.006 0.000 0.902 382 G HN 1.186 nan 8.290 nan 0.000 0.491 383 A N -0.376 122.441 122.820 -0.005 0.000 2.536 383 A HA 0.797 5.117 4.320 0.000 0.000 0.293 383 A C 0.782 178.364 177.584 -0.004 0.000 1.119 383 A CA 0.419 52.454 52.037 -0.004 0.000 0.654 383 A CB 0.383 19.381 19.000 -0.004 0.000 1.291 383 A HN 1.769 nan 8.150 nan 0.000 0.439 384 A N -0.772 122.046 122.820 -0.004 0.000 1.903 384 A HA 0.467 4.787 4.320 0.000 0.000 0.213 384 A C 1.270 178.852 177.584 -0.004 0.000 1.185 384 A CA 2.261 54.295 52.037 -0.004 0.000 0.628 384 A CB -0.405 18.593 19.000 -0.003 0.000 0.830 384 A HN 2.057 nan 8.150 nan 0.000 0.446 385 T N -2.555 111.997 114.554 -0.004 0.000 2.906 385 T HA 0.372 4.722 4.350 0.000 0.000 0.295 385 T C 0.579 175.276 174.700 -0.004 0.000 1.061 385 T CA 0.076 62.174 62.100 -0.004 0.000 1.000 385 T CB 1.715 70.581 68.868 -0.003 0.000 1.103 385 T HN 0.329 nan 8.240 nan 0.000 0.486 386 E N 1.573 121.771 120.200 -0.004 0.000 2.070 386 E HA -0.141 4.209 4.350 0.000 0.000 0.197 386 E C 1.881 178.479 176.600 -0.004 0.000 1.004 386 E CA 1.984 58.382 56.400 -0.004 0.000 0.805 386 E CB -0.181 29.517 29.700 -0.004 0.000 0.744 386 E HN 0.594 nan 8.360 nan 0.000 0.451 387 V N 1.120 121.032 119.914 -0.004 0.000 2.392 387 V HA -0.259 3.861 4.120 0.000 0.000 0.249 387 V C 2.406 178.498 176.094 -0.003 0.000 1.059 387 V CA 2.303 64.601 62.300 -0.004 0.000 1.051 387 V CB -0.664 31.157 31.823 -0.003 0.000 0.658 387 V HN 0.354 nan 8.190 nan 0.000 0.455 388 E N -0.678 119.520 120.200 -0.003 0.000 2.152 388 E HA -0.177 4.173 4.350 0.000 0.000 0.192 388 E C 2.157 178.755 176.600 -0.003 0.000 0.983 388 E CA 1.004 57.403 56.400 -0.003 0.000 0.818 388 E CB -0.012 29.686 29.700 -0.003 0.000 0.758 388 E HN 0.549 nan 8.360 nan 0.000 0.467 389 M N 0.531 120.129 119.600 -0.003 0.000 2.171 389 M HA -0.072 4.408 4.480 0.000 0.000 0.260 389 M C 1.937 178.235 176.300 -0.003 0.000 1.087 389 M CA 1.274 56.572 55.300 -0.004 0.000 1.154 389 M CB -0.161 32.437 32.600 -0.004 0.000 1.331 389 M HN -0.129 nan 8.290 nan 0.000 0.431 390 K N 0.313 120.711 120.400 -0.003 0.000 2.362 390 K HA -0.199 4.121 4.320 0.000 0.000 0.202 390 K C 1.884 178.483 176.600 -0.001 0.000 1.045 390 K CA 1.099 57.385 56.287 -0.003 0.000 0.936 390 K CB -0.070 32.428 32.500 -0.003 0.000 0.747 390 K HN 0.416 nan 8.250 nan 0.000 0.467 391 E N 1.353 121.552 120.200 -0.002 0.000 2.030 391 E HA -0.154 4.196 4.350 0.000 0.000 0.189 391 E C 1.807 178.407 176.600 0.000 0.000 0.974 391 E CA 1.103 57.503 56.400 -0.001 0.000 0.807 391 E CB 0.053 29.752 29.700 -0.002 0.000 0.771 391 E HN 0.105 nan 8.360 nan 0.000 0.451 392 K N 1.132 121.531 120.400 -0.001 0.000 2.074 392 K HA -0.224 4.096 4.320 0.000 0.000 0.209 392 K C 2.359 178.959 176.600 0.001 0.000 1.048 392 K CA 1.871 58.157 56.287 -0.001 0.000 0.926 392 K CB -0.155 32.343 32.500 -0.002 0.000 0.713 392 K HN -0.036 nan 8.250 nan 0.000 0.444 393 K N 0.152 120.551 120.400 -0.000 0.000 2.034 393 K HA -0.229 4.091 4.320 0.000 0.000 0.214 393 K C 1.984 178.587 176.600 0.005 0.000 1.051 393 K CA 1.736 58.023 56.287 0.000 0.000 0.931 393 K CB -0.315 32.184 32.500 -0.002 0.000 0.715 393 K HN 0.242 nan 8.250 nan 0.000 0.446 394 A N 1.326 124.150 122.820 0.007 0.000 1.908 394 A HA -0.203 4.117 4.320 0.000 0.000 0.218 394 A C 2.195 179.789 177.584 0.017 0.000 1.181 394 A CA 1.772 53.817 52.037 0.013 0.000 0.627 394 A CB -0.607 18.399 19.000 0.011 0.000 0.818 394 A HN 0.435 nan 8.150 nan 0.000 0.445 395 R N -0.679 119.827 120.500 0.011 0.000 2.096 395 R HA -0.078 4.262 4.340 0.000 0.000 0.235 395 R C 1.980 178.289 176.300 0.015 0.000 1.127 395 R CA 1.489 57.596 56.100 0.012 0.000 0.968 395 R CB -0.328 29.976 30.300 0.006 0.000 0.861 395 R HN 0.364 nan 8.270 nan 0.000 0.440 396 V N 0.932 120.852 119.914 0.010 0.000 2.307 396 V HA -0.225 3.895 4.120 0.000 0.000 0.245 396 V C 1.933 178.035 176.094 0.014 0.000 1.045 396 V CA 1.900 64.205 62.300 0.008 0.000 1.024 396 V CB -0.400 31.423 31.823 -0.000 0.000 0.651 396 V HN 0.400 nan 8.190 nan 0.000 0.449 397 E N -0.285 119.925 120.200 0.018 0.000 2.160 397 E HA -0.251 4.099 4.350 0.000 0.000 0.195 397 E C 1.961 178.612 176.600 0.086 0.000 0.991 397 E CA 1.427 57.844 56.400 0.028 0.000 0.810 397 E CB -0.155 29.566 29.700 0.035 0.000 0.742 397 E HN 0.620 nan 8.360 nan 0.000 0.466 398 D N 0.132 120.580 120.400 0.079 0.000 2.097 398 D HA -0.125 4.515 4.640 0.000 0.000 0.197 398 D C 1.921 178.275 176.300 0.091 0.000 0.984 398 D CA 1.301 55.355 54.000 0.091 0.000 0.826 398 D CB -0.102 40.725 40.800 0.044 0.000 0.973 398 D HN 0.151 nan 8.370 nan 0.000 0.460 399 A N 0.933 123.785 122.820 0.053 0.000 1.898 399 A HA -0.095 4.226 4.320 0.000 0.000 0.216 399 A C 2.313 179.924 177.584 0.044 0.000 1.181 399 A CA 0.702 52.763 52.037 0.041 0.000 0.620 399 A CB -0.811 18.201 19.000 0.021 0.000 0.819 399 A HN 0.220 nan 8.150 nan 0.000 0.442 400 L N -1.180 120.060 121.223 0.029 0.000 1.990 400 L HA -0.273 4.067 4.340 0.000 0.000 0.213 400 L C 2.657 179.537 176.870 0.016 0.000 1.072 400 L CA 2.144 56.984 54.840 -0.001 0.000 0.755 400 L CB -0.470 41.562 42.059 -0.046 0.000 0.889 400 L HN 0.508 nan 8.230 nan 0.000 0.432 401 H N -0.323 118.747 119.070 -0.001 0.000 2.265 401 H HA -0.221 4.335 4.556 0.000 0.000 0.293 401 H C 2.104 177.434 175.328 0.003 0.000 1.089 401 H CA 1.938 57.986 56.048 0.001 0.000 1.244 401 H CB -0.394 29.368 29.762 0.001 0.000 1.355 401 H HN 0.542 nan 8.280 nan 0.000 0.485 402 A N -0.313 122.602 122.820 0.158 0.000 2.070 402 A HA -0.130 4.190 4.320 0.000 0.000 0.220 402 A C 2.636 180.255 177.584 0.058 0.000 1.159 402 A CA 1.865 53.951 52.037 0.081 0.000 0.656 402 A CB -0.619 18.411 19.000 0.050 0.000 0.800 402 A HN 0.466 nan 8.150 nan 0.000 0.453 403 T N -0.330 114.255 114.554 0.051 0.000 2.732 403 T HA -0.097 4.253 4.350 0.000 0.000 0.261 403 T C 2.019 176.737 174.700 0.030 0.000 1.040 403 T CA 1.303 63.422 62.100 0.031 0.000 1.145 403 T CB -0.231 68.648 68.868 0.019 0.000 0.866 403 T HN 0.533 nan 8.240 nan 0.000 0.427 404 R N 1.170 121.689 120.500 0.031 0.000 2.139 404 R HA -0.062 4.278 4.340 0.000 0.000 0.243 404 R C 2.550 178.874 176.300 0.039 0.000 1.145 404 R CA 1.362 57.478 56.100 0.027 0.000 0.976 404 R CB -0.384 29.926 30.300 0.018 0.000 0.866 404 R HN 0.349 nan 8.270 nan 0.000 0.449 405 A N 0.587 123.439 122.820 0.055 0.000 2.072 405 A HA 0.138 4.458 4.320 0.000 0.000 0.216 405 A C 2.203 179.808 177.584 0.036 0.000 1.156 405 A CA 1.041 53.109 52.037 0.051 0.000 0.701 405 A CB -0.126 18.910 19.000 0.060 0.000 0.816 405 A HN 0.352 nan 8.150 nan 0.000 0.458 406 A N -0.459 122.380 122.820 0.032 0.000 1.898 406 A HA 0.118 4.438 4.320 0.000 0.000 0.214 406 A C 2.084 179.681 177.584 0.021 0.000 1.183 406 A CA 1.339 53.390 52.037 0.024 0.000 0.622 406 A CB -0.815 18.198 19.000 0.022 0.000 0.824 406 A HN 0.310 nan 8.150 nan 0.000 0.444 407 V N 0.430 120.356 119.914 0.020 0.000 2.380 407 V HA -0.313 3.807 4.120 0.000 0.000 0.251 407 V C 2.397 178.501 176.094 0.017 0.000 1.063 407 V CA 2.458 64.767 62.300 0.016 0.000 1.055 407 V CB -0.800 31.031 31.823 0.013 0.000 0.657 407 V HN 0.634 nan 8.190 nan 0.000 0.455 408 E N -0.648 119.565 120.200 0.021 0.000 2.076 408 E HA -0.106 4.244 4.350 0.000 0.000 0.190 408 E C 1.654 178.266 176.600 0.019 0.000 0.979 408 E CA 1.099 57.511 56.400 0.021 0.000 0.807 408 E CB 0.091 29.806 29.700 0.026 0.000 0.761 408 E HN 0.634 nan 8.360 nan 0.000 0.454 409 E N -0.850 119.362 120.200 0.020 0.000 2.789 409 E HA 0.204 4.554 4.350 0.000 0.000 0.217 409 E C 0.012 176.622 176.600 0.018 0.000 0.970 409 E CA 0.098 56.509 56.400 0.018 0.000 1.201 409 E CB 1.642 31.354 29.700 0.020 0.000 1.069 409 E HN 0.243 nan 8.360 nan 0.000 0.499 410 G N 1.220 110.030 108.800 0.018 0.000 2.741 410 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 410 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 410 G C -0.247 174.664 174.900 0.018 0.000 1.364 410 G CA -0.394 44.717 45.100 0.017 0.000 0.866 410 G HN 0.491 nan 8.290 nan 0.000 0.555 411 V N -2.609 117.316 119.914 0.018 0.000 3.001 411 V HA 0.999 5.119 4.120 0.000 0.000 0.314 411 V C 0.548 176.653 176.094 0.019 0.000 1.099 411 V CA 0.201 62.511 62.300 0.018 0.000 0.989 411 V CB 1.418 33.251 31.823 0.016 0.000 1.040 411 V HN 2.530 nan 8.190 nan 0.000 0.434 412 V N -0.994 118.931 119.914 0.019 0.000 3.206 412 V HA 0.979 5.099 4.120 0.000 0.000 0.305 412 V C 0.369 176.475 176.094 0.020 0.000 1.257 412 V CA -0.790 61.523 62.300 0.021 0.000 1.057 412 V CB 1.188 33.025 31.823 0.022 0.000 1.075 412 V HN 2.275 nan 8.190 nan 0.000 0.443 413 A N 0.760 123.595 122.820 0.024 0.000 2.553 413 A HA 0.460 4.780 4.320 0.000 0.000 0.258 413 A C 1.374 178.967 177.584 0.014 0.000 1.069 413 A CA 0.669 52.718 52.037 0.020 0.000 0.767 413 A CB -0.430 18.588 19.000 0.030 0.000 0.997 413 A HN 2.112 nan 8.150 nan 0.000 0.512 414 G N 2.048 110.850 108.800 0.004 0.000 2.985 414 G HA2 0.269 4.229 3.960 0.000 0.000 0.209 414 G HA3 0.269 4.229 3.960 0.000 0.000 0.209 414 G C 0.869 175.768 174.900 -0.000 0.000 1.165 414 G CA 0.664 45.765 45.100 0.001 0.000 0.776 414 G HN 1.135 nan 8.290 nan 0.000 0.541 415 G N -0.084 108.716 108.800 0.001 0.000 3.496 415 G HA2 0.402 4.362 3.960 0.000 0.000 0.273 415 G HA3 0.402 4.362 3.960 0.000 0.000 0.273 415 G C 1.226 176.140 174.900 0.023 0.000 1.279 415 G CA 0.258 45.363 45.100 0.008 0.000 1.041 415 G HN 1.087 nan 8.290 nan 0.000 0.539 416 G N -0.916 107.895 108.800 0.019 0.000 2.175 416 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 416 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 416 G C 1.258 176.175 174.900 0.028 0.000 0.979 416 G CA 0.649 45.762 45.100 0.023 0.000 0.663 416 G HN 0.533 nan 8.290 nan 0.000 0.533 417 V N 0.682 120.614 119.914 0.029 0.000 2.270 417 V HA -0.019 4.101 4.120 0.000 0.000 0.245 417 V C 3.284 179.401 176.094 0.037 0.000 1.043 417 V CA 2.834 65.154 62.300 0.035 0.000 1.014 417 V CB -1.399 30.441 31.823 0.029 0.000 0.645 417 V HN 1.007 nan 8.190 nan 0.000 0.447 418 A N 0.265 123.104 122.820 0.032 0.000 1.896 418 A HA -0.272 4.048 4.320 0.000 0.000 0.220 418 A C 2.222 179.824 177.584 0.030 0.000 1.206 418 A CA 2.370 54.426 52.037 0.032 0.000 0.647 418 A CB -0.826 18.190 19.000 0.026 0.000 0.828 418 A HN 0.387 nan 8.150 nan 0.000 0.455 419 L N -0.305 120.934 121.223 0.027 0.000 2.012 419 L HA -0.153 4.187 4.340 0.000 0.000 0.210 419 L C 2.484 179.370 176.870 0.026 0.000 1.073 419 L CA 1.572 56.427 54.840 0.025 0.000 0.748 419 L CB -1.012 41.061 42.059 0.023 0.000 0.891 419 L HN 0.406 nan 8.230 nan 0.000 0.431 420 I N -0.846 119.742 120.570 0.030 0.000 2.361 420 I HA -0.307 3.863 4.170 0.000 0.000 0.251 420 I C 2.652 178.790 176.117 0.036 0.000 1.133 420 I CA 0.895 62.215 61.300 0.032 0.000 1.413 420 I CB -0.451 37.571 38.000 0.037 0.000 1.073 420 I HN 0.326 nan 8.210 nan 0.000 0.424 421 R N 1.340 121.865 120.500 0.041 0.000 2.061 421 R HA -0.153 4.187 4.340 0.000 0.000 0.230 421 R C 2.395 178.715 176.300 0.034 0.000 1.140 421 R CA 2.332 58.459 56.100 0.045 0.000 0.940 421 R CB -0.729 29.602 30.300 0.051 0.000 0.839 421 R HN 0.284 nan 8.270 nan 0.000 0.429 422 V N -0.898 119.033 119.914 0.029 0.000 2.392 422 V HA -0.141 3.979 4.120 0.000 0.000 0.249 422 V C 2.186 178.292 176.094 0.020 0.000 1.059 422 V CA 1.967 64.280 62.300 0.022 0.000 1.051 422 V CB -1.383 30.452 31.823 0.019 0.000 0.658 422 V HN 0.408 nan 8.190 nan 0.000 0.455 423 A N 1.378 124.210 122.820 0.020 0.000 1.972 423 A HA -0.153 4.167 4.320 0.000 0.000 0.219 423 A C 2.568 180.162 177.584 0.017 0.000 1.169 423 A CA 2.582 54.630 52.037 0.017 0.000 0.635 423 A CB -0.935 18.075 19.000 0.018 0.000 0.810 423 A HN 1.030 nan 8.150 nan 0.000 0.446 424 S N -0.518 115.194 115.700 0.021 0.000 2.446 424 S HA -0.037 4.433 4.470 0.000 0.000 0.225 424 S C 1.803 176.414 174.600 0.018 0.000 1.016 424 S CA 0.886 59.098 58.200 0.020 0.000 0.943 424 S CB -0.192 63.024 63.200 0.027 0.000 0.786 424 S HN 0.583 nan 8.310 nan 0.000 0.508 425 K N 1.454 121.865 120.400 0.018 0.000 1.984 425 K HA 0.008 4.328 4.320 0.000 0.000 0.209 425 K C 0.907 177.514 176.600 0.012 0.000 1.046 425 K CA 1.288 57.585 56.287 0.015 0.000 0.934 425 K CB -0.670 31.839 32.500 0.016 0.000 0.717 425 K HN 0.476 nan 8.250 nan 0.000 0.438 426 L N -0.241 120.989 121.223 0.011 0.000 2.955 426 L HA 0.317 4.657 4.340 0.000 0.000 0.238 426 L C 1.145 178.019 176.870 0.008 0.000 1.359 426 L CA -0.101 54.744 54.840 0.009 0.000 1.214 426 L CB 0.098 42.162 42.059 0.008 0.000 1.600 426 L HN -0.067 nan 8.230 nan 0.000 0.442 427 A N -1.074 121.751 122.820 0.008 0.000 2.167 427 A HA -0.027 4.293 4.320 0.000 0.000 0.214 427 A C 1.632 179.220 177.584 0.006 0.000 1.151 427 A CA 0.766 52.807 52.037 0.007 0.000 0.735 427 A CB -0.179 18.826 19.000 0.008 0.000 0.802 427 A HN 0.461 nan 8.150 nan 0.000 0.467 428 D N -1.002 119.401 120.400 0.005 0.000 2.346 428 D HA 0.099 4.739 4.640 0.000 0.000 0.206 428 D C 0.432 176.734 176.300 0.004 0.000 1.001 428 D CA -0.145 53.857 54.000 0.004 0.000 0.871 428 D CB -0.153 40.649 40.800 0.004 0.000 0.943 428 D HN 0.303 nan 8.370 nan 0.000 0.518 429 L N 1.864 123.090 121.223 0.004 0.000 2.615 429 L HA -0.050 4.290 4.340 0.000 0.000 0.284 429 L C 0.302 177.174 176.870 0.003 0.000 1.237 429 L CA 0.862 55.704 54.840 0.004 0.000 0.905 429 L CB 0.077 42.139 42.059 0.004 0.000 1.149 429 L HN -0.172 nan 8.230 nan 0.000 0.499 430 R N 2.871 123.372 120.500 0.003 0.000 2.912 430 R HA 0.783 5.123 4.340 0.000 0.000 0.262 430 R C -0.060 176.242 176.300 0.002 0.000 1.057 430 R CA -0.290 55.812 56.100 0.002 0.000 0.981 430 R CB 1.447 31.748 30.300 0.002 0.000 1.201 430 R HN 0.784 nan 8.270 nan 0.000 0.484 431 G N -0.145 108.656 108.800 0.002 0.000 3.217 431 G HA2 0.347 4.307 3.960 0.000 0.000 0.213 431 G HA3 0.347 4.307 3.960 0.000 0.000 0.213 431 G C -0.232 174.669 174.900 0.002 0.000 1.294 431 G CA -0.127 44.974 45.100 0.002 0.000 0.987 431 G HN 0.323 nan 8.290 nan 0.000 0.584 432 Q N -0.432 119.369 119.800 0.002 0.000 2.252 432 Q HA 0.145 4.485 4.340 0.000 0.000 0.195 432 Q C 1.197 177.197 176.000 0.001 0.000 0.974 432 Q CA 0.144 55.948 55.803 0.001 0.000 0.846 432 Q CB -0.186 28.552 28.738 0.001 0.000 0.943 432 Q HN 0.550 nan 8.270 nan 0.000 0.516 433 N N 1.189 119.890 118.700 0.002 0.000 2.492 433 N HA -0.071 4.669 4.740 0.000 0.000 0.260 433 N C 0.609 176.120 175.510 0.002 0.000 1.215 433 N CA -0.005 53.046 53.050 0.002 0.000 0.923 433 N CB 0.623 39.111 38.487 0.002 0.000 1.092 433 N HN 0.308 nan 8.380 nan 0.000 0.448 434 E N 1.853 122.054 120.200 0.002 0.000 2.338 434 E HA -0.204 4.146 4.350 0.000 0.000 0.197 434 E C 0.217 176.818 176.600 0.002 0.000 1.007 434 E CA 1.156 57.557 56.400 0.002 0.000 0.849 434 E CB 0.153 29.854 29.700 0.001 0.000 0.774 434 E HN 0.555 nan 8.360 nan 0.000 0.506 435 D N 0.883 121.284 120.400 0.002 0.000 2.224 435 D HA -0.116 4.524 4.640 0.000 0.000 0.205 435 D C 1.774 178.076 176.300 0.003 0.000 0.965 435 D CA 0.804 54.805 54.000 0.003 0.000 0.852 435 D CB -0.071 40.731 40.800 0.003 0.000 0.947 435 D HN 0.349 nan 8.370 nan 0.000 0.494 436 Q N 0.043 119.844 119.800 0.003 0.000 2.172 436 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 436 Q C 1.648 177.650 176.000 0.003 0.000 0.964 436 Q CA 0.628 56.433 55.803 0.003 0.000 0.855 436 Q CB 0.227 28.966 28.738 0.003 0.000 0.918 436 Q HN 0.170 nan 8.270 nan 0.000 0.444 437 N N -0.200 118.502 118.700 0.003 0.000 2.039 437 N HA -0.153 4.587 4.740 0.000 0.000 0.193 437 N C 1.834 177.347 175.510 0.004 0.000 1.044 437 N CA 1.277 54.329 53.050 0.003 0.000 0.847 437 N CB -0.651 37.838 38.487 0.003 0.000 1.030 437 N HN 0.038 nan 8.380 nan 0.000 0.422 438 V N 1.232 121.148 119.914 0.004 0.000 2.313 438 V HA -0.263 3.857 4.120 0.000 0.000 0.253 438 V C 2.411 178.508 176.094 0.005 0.000 1.070 438 V CA 2.169 64.471 62.300 0.004 0.000 1.057 438 V CB -1.393 30.432 31.823 0.004 0.000 0.653 438 V HN 0.426 nan 8.190 nan 0.000 0.450 439 G N -0.233 108.570 108.800 0.005 0.000 2.440 439 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 439 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 439 G C 1.499 176.402 174.900 0.005 0.000 1.154 439 G CA 1.276 46.379 45.100 0.005 0.000 0.767 439 G HN 0.544 nan 8.290 nan 0.000 0.552 440 I N 0.067 120.640 120.570 0.005 0.000 2.163 440 I HA -0.048 4.122 4.170 0.000 0.000 0.240 440 I C 2.668 178.788 176.117 0.006 0.000 1.081 440 I CA 0.993 62.296 61.300 0.005 0.000 1.353 440 I CB -0.204 37.798 38.000 0.004 0.000 1.054 440 I HN -0.088 nan 8.210 nan 0.000 0.407 441 K N 0.905 121.309 120.400 0.005 0.000 2.127 441 K HA -0.135 4.185 4.320 0.000 0.000 0.208 441 K C 2.028 178.632 176.600 0.006 0.000 1.047 441 K CA 1.099 57.389 56.287 0.006 0.000 0.927 441 K CB -0.895 31.608 32.500 0.005 0.000 0.716 441 K HN 0.145 nan 8.250 nan 0.000 0.450 442 V N 0.520 120.438 119.914 0.006 0.000 2.233 442 V HA -0.293 3.827 4.120 0.000 0.000 0.247 442 V C 2.217 178.316 176.094 0.008 0.000 1.050 442 V CA 2.190 64.494 62.300 0.007 0.000 1.010 442 V CB -0.802 31.025 31.823 0.008 0.000 0.637 442 V HN 0.393 nan 8.190 nan 0.000 0.444 443 A N -0.820 122.005 122.820 0.008 0.000 1.933 443 A HA -0.140 4.180 4.320 0.000 0.000 0.218 443 A C 2.209 179.798 177.584 0.010 0.000 1.175 443 A CA 1.672 53.714 52.037 0.009 0.000 0.628 443 A CB -0.492 18.513 19.000 0.008 0.000 0.814 443 A HN 0.496 nan 8.150 nan 0.000 0.444 444 L N -1.378 119.850 121.223 0.009 0.000 1.976 444 L HA -0.209 4.131 4.340 0.000 0.000 0.209 444 L C 2.818 179.694 176.870 0.010 0.000 1.071 444 L CA 1.948 56.794 54.840 0.010 0.000 0.746 444 L CB -0.565 41.499 42.059 0.009 0.000 0.890 444 L HN 0.393 nan 8.230 nan 0.000 0.432 445 R N -0.194 120.312 120.500 0.009 0.000 2.133 445 R HA -0.226 4.114 4.340 0.000 0.000 0.247 445 R C 2.197 178.503 176.300 0.010 0.000 1.151 445 R CA 1.646 57.751 56.100 0.009 0.000 0.971 445 R CB -0.317 29.988 30.300 0.007 0.000 0.866 445 R HN 0.432 nan 8.270 nan 0.000 0.447 446 A N -0.169 122.657 122.820 0.011 0.000 2.121 446 A HA -0.125 4.195 4.320 0.000 0.000 0.218 446 A C 1.943 179.535 177.584 0.014 0.000 1.154 446 A CA 1.150 53.195 52.037 0.012 0.000 0.679 446 A CB -0.279 18.729 19.000 0.013 0.000 0.795 446 A HN 0.309 nan 8.150 nan 0.000 0.458 447 M N -0.730 118.879 119.600 0.014 0.000 2.506 447 M HA -0.035 4.445 4.480 0.000 0.000 0.260 447 M C 1.154 177.464 176.300 0.017 0.000 1.104 447 M CA 0.760 56.070 55.300 0.016 0.000 1.112 447 M CB -0.086 32.523 32.600 0.016 0.000 1.401 447 M HN 0.428 nan 8.290 nan 0.000 0.473 448 E N 0.473 120.681 120.200 0.015 0.000 2.502 448 E HA 0.028 4.378 4.350 0.000 0.000 0.194 448 E C 1.794 178.401 176.600 0.012 0.000 1.062 448 E CA 0.309 56.718 56.400 0.014 0.000 0.867 448 E CB 0.069 29.776 29.700 0.011 0.000 0.888 448 E HN 0.454 nan 8.360 nan 0.000 0.510 449 A N 2.440 125.267 122.820 0.012 0.000 1.854 449 A HA -0.047 4.273 4.320 0.000 0.000 0.214 449 A C -0.282 177.309 177.584 0.012 0.000 1.192 449 A CA 0.789 52.832 52.037 0.011 0.000 0.611 449 A CB -1.275 17.732 19.000 0.011 0.000 0.832 449 A HN 0.107 nan 8.150 nan 0.000 0.442 450 P HA -0.176 nan 4.420 nan 0.000 0.214 450 P C 1.799 179.110 177.300 0.017 0.000 1.163 450 P CA 1.123 64.232 63.100 0.015 0.000 0.889 450 P CB -0.121 31.589 31.700 0.017 0.000 0.790 451 L N -0.526 120.709 121.223 0.020 0.000 1.970 451 L HA -0.169 4.171 4.340 0.000 0.000 0.212 451 L C 2.482 179.360 176.870 0.014 0.000 1.071 451 L CA 1.938 56.792 54.840 0.025 0.000 0.751 451 L CB -0.689 41.388 42.059 0.029 0.000 0.889 451 L HN -0.275 nan 8.230 nan 0.000 0.432 452 R N -1.070 119.433 120.500 0.005 0.000 2.139 452 R HA -0.250 4.090 4.340 0.000 0.000 0.243 452 R C 2.325 178.624 176.300 -0.002 0.000 1.145 452 R CA 1.745 57.842 56.100 -0.005 0.000 0.976 452 R CB -0.268 30.030 30.300 -0.004 0.000 0.866 452 R HN 0.466 nan 8.270 nan 0.000 0.449 453 Q N 0.542 120.345 119.800 0.005 0.000 1.994 453 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 453 Q C 1.855 177.862 176.000 0.011 0.000 0.976 453 Q CA 1.520 57.327 55.803 0.007 0.000 0.828 453 Q CB -0.107 28.636 28.738 0.008 0.000 0.894 453 Q HN 0.229 nan 8.270 nan 0.000 0.432 454 I N 0.012 120.593 120.570 0.019 0.000 2.113 454 I HA -0.326 3.844 4.170 0.000 0.000 0.242 454 I C 2.202 178.343 176.117 0.041 0.000 1.064 454 I CA 1.421 62.739 61.300 0.030 0.000 1.320 454 I CB -1.247 36.778 38.000 0.043 0.000 1.028 454 I HN 0.098 nan 8.210 nan 0.000 0.406 455 V N 0.847 120.783 119.914 0.038 0.000 2.324 455 V HA -0.289 3.831 4.120 0.000 0.000 0.250 455 V C 2.568 178.667 176.094 0.007 0.000 1.060 455 V CA 1.951 64.262 62.300 0.019 0.000 1.042 455 V CB -0.626 31.157 31.823 -0.067 0.000 0.650 455 V HN 0.332 nan 8.190 nan 0.000 0.450 456 L N 0.488 121.711 121.223 0.000 0.000 2.056 456 L HA -0.108 4.233 4.340 0.000 0.000 0.207 456 L C 2.123 178.997 176.870 0.006 0.000 1.078 456 L CA 1.772 56.612 54.840 -0.001 0.000 0.749 456 L CB -0.720 41.338 42.059 -0.003 0.000 0.901 456 L HN 0.323 nan 8.230 nan 0.000 0.433 457 N N -1.321 117.385 118.700 0.010 0.000 2.588 457 N HA -0.158 4.582 4.740 0.000 0.000 0.190 457 N C 1.373 176.891 175.510 0.014 0.000 1.094 457 N CA 1.301 54.357 53.050 0.010 0.000 0.921 457 N CB -0.509 37.984 38.487 0.010 0.000 0.959 457 N HN 0.440 nan 8.380 nan 0.000 0.448 458 C N -1.847 117.466 119.300 0.021 0.000 3.065 458 C HA 0.412 4.872 4.460 0.000 0.000 0.285 458 C C 1.603 176.606 174.990 0.023 0.000 1.257 458 C CA 0.049 59.083 59.018 0.028 0.000 1.691 458 C CB -0.462 27.312 27.740 0.056 0.000 2.089 458 C HN 0.531 nan 8.230 nan 0.000 0.630 459 G N 1.533 110.342 108.800 0.014 0.000 2.136 459 G HA2 -0.159 3.801 3.960 0.000 0.000 0.242 459 G HA3 -0.159 3.801 3.960 0.000 0.000 0.242 459 G C -0.382 174.522 174.900 0.007 0.000 0.989 459 G CA 0.034 45.139 45.100 0.009 0.000 0.682 459 G HN 0.489 nan 8.290 nan 0.000 0.522 460 E N 0.867 121.069 120.200 0.003 0.000 2.214 460 E HA 0.345 4.695 4.350 0.000 0.000 0.274 460 E C 0.427 177.005 176.600 -0.037 0.000 0.977 460 E CA -0.729 55.661 56.400 -0.016 0.000 0.827 460 E CB 0.795 30.479 29.700 -0.026 0.000 1.130 460 E HN 0.419 nan 8.360 nan 0.000 0.394 461 E N 2.953 123.129 120.200 -0.040 0.000 2.585 461 E HA -0.053 4.297 4.350 0.000 0.000 0.252 461 E C -1.679 174.881 176.600 -0.067 0.000 0.981 461 E CA -0.817 55.559 56.400 -0.041 0.000 0.943 461 E CB 0.351 30.031 29.700 -0.033 0.000 0.923 461 E HN 0.231 nan 8.360 nan 0.000 0.486 462 P HA -0.124 nan 4.420 nan 0.000 0.215 462 P C 1.506 178.775 177.300 -0.052 0.000 1.160 462 P CA 0.984 64.048 63.100 -0.059 0.000 0.869 462 P CB 0.061 31.741 31.700 -0.034 0.000 0.782 463 S N 0.079 115.759 115.700 -0.032 0.000 2.407 463 S HA -0.243 4.227 4.470 0.000 0.000 0.244 463 S C 2.067 176.650 174.600 -0.029 0.000 1.077 463 S CA 2.200 60.385 58.200 -0.024 0.000 1.159 463 S CB -2.065 61.125 63.200 -0.017 0.000 1.045 463 S HN -0.047 nan 8.310 nan 0.000 0.438 464 V N 1.443 121.336 119.914 -0.036 0.000 2.270 464 V HA -0.125 3.995 4.120 0.000 0.000 0.245 464 V C 2.680 178.750 176.094 -0.040 0.000 1.043 464 V CA 1.754 64.035 62.300 -0.032 0.000 1.014 464 V CB -0.730 31.078 31.823 -0.025 0.000 0.645 464 V HN 0.480 nan 8.190 nan 0.000 0.447 465 V N 0.120 119.975 119.914 -0.098 0.000 2.332 465 V HA -0.284 3.836 4.120 0.000 0.000 0.248 465 V C 2.660 178.731 176.094 -0.038 0.000 1.055 465 V CA 2.110 64.325 62.300 -0.141 0.000 1.038 465 V CB -1.040 30.494 31.823 -0.481 0.000 0.651 465 V HN 0.577 nan 8.190 nan 0.000 0.450 466 A N 0.611 123.406 122.820 -0.042 0.000 1.858 466 A HA -0.326 3.994 4.320 0.000 0.000 0.216 466 A C 2.055 179.646 177.584 0.013 0.000 1.190 466 A CA 2.416 54.450 52.037 -0.005 0.000 0.617 466 A CB -1.028 17.966 19.000 -0.009 0.000 0.827 466 A HN 0.693 nan 8.150 nan 0.000 0.443 467 N N -0.357 118.344 118.700 0.001 0.000 2.091 467 N HA -0.227 4.513 4.740 0.000 0.000 0.193 467 N C 1.769 177.283 175.510 0.007 0.000 1.021 467 N CA 3.313 56.364 53.050 0.002 0.000 0.862 467 N CB -0.495 37.987 38.487 -0.007 0.000 1.018 467 N HN 0.525 nan 8.380 nan 0.000 0.429 468 T N -2.198 112.352 114.554 -0.006 0.000 2.896 468 T HA 0.005 4.355 4.350 0.000 0.000 0.263 468 T C 1.933 176.666 174.700 0.054 0.000 1.050 468 T CA 1.219 63.298 62.100 -0.035 0.000 1.140 468 T CB -0.728 68.019 68.868 -0.202 0.000 0.877 468 T HN 0.025 nan 8.240 nan 0.000 0.457 469 V N 2.092 122.065 119.914 0.099 0.000 2.324 469 V HA -0.182 3.938 4.120 0.000 0.000 0.250 469 V C 2.891 179.072 176.094 0.146 0.000 1.060 469 V CA 2.045 64.426 62.300 0.135 0.000 1.042 469 V CB -0.634 31.253 31.823 0.107 0.000 0.650 469 V HN 0.529 nan 8.190 nan 0.000 0.450 470 K N 0.253 120.705 120.400 0.088 0.000 2.103 470 K HA -0.135 4.186 4.320 0.000 0.000 0.207 470 K C 2.156 178.797 176.600 0.068 0.000 1.048 470 K CA 1.490 57.818 56.287 0.068 0.000 0.930 470 K CB -0.631 31.892 32.500 0.039 0.000 0.716 470 K HN 0.590 nan 8.250 nan 0.000 0.444 471 G N 0.878 109.717 108.800 0.065 0.000 2.559 471 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 471 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 471 G C 0.776 175.695 174.900 0.031 0.000 1.126 471 G CA 0.689 45.810 45.100 0.037 0.000 0.778 471 G HN 0.358 nan 8.290 nan 0.000 0.543 472 G N -1.061 107.806 108.800 0.111 0.000 2.641 472 G HA2 0.520 4.480 3.960 0.000 0.000 0.239 472 G HA3 0.520 4.480 3.960 0.000 0.000 0.239 472 G C -1.049 173.889 174.900 0.063 0.000 1.402 472 G CA -0.447 44.681 45.100 0.047 0.000 1.046 472 G HN 0.123 nan 8.290 nan 0.000 0.565 473 D N -2.005 118.432 120.400 0.061 0.000 2.570 473 D HA 0.484 5.124 4.640 0.000 0.000 0.244 473 D C 0.833 177.190 176.300 0.095 0.000 1.178 473 D CA 0.577 54.611 54.000 0.057 0.000 0.881 473 D CB 2.051 42.855 40.800 0.005 0.000 1.453 473 D HN 0.830 nan 8.370 nan 0.000 0.447 474 G N 1.735 110.578 108.800 0.072 0.000 2.672 474 G HA2 -0.336 3.624 3.960 0.000 0.000 0.324 474 G HA3 -0.336 3.624 3.960 0.000 0.000 0.324 474 G C 0.449 175.409 174.900 0.100 0.000 1.286 474 G CA 0.194 45.337 45.100 0.072 0.000 1.004 474 G HN 0.574 nan 8.290 nan 0.000 0.548 475 N N 0.447 119.210 118.700 0.105 0.000 2.378 475 N HA 0.187 4.927 4.740 0.000 0.000 0.243 475 N C -0.241 175.364 175.510 0.157 0.000 1.137 475 N CA 0.006 53.118 53.050 0.104 0.000 0.862 475 N CB 0.176 38.705 38.487 0.069 0.000 1.116 475 N HN 0.443 nan 8.380 nan 0.000 0.499 476 Y N 0.999 121.330 120.300 0.051 0.000 2.377 476 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 476 Y C 0.774 176.737 175.900 0.105 0.000 1.108 476 Y CA -0.056 58.088 58.100 0.074 0.000 1.308 476 Y CB 0.441 38.940 38.460 0.064 0.000 1.216 476 Y HN 0.135 nan 8.280 nan 0.000 0.518 477 G N 3.900 112.475 108.800 -0.375 0.000 2.619 477 G HA2 0.267 4.227 3.960 0.000 0.000 0.305 477 G HA3 0.267 4.227 3.960 0.000 0.000 0.305 477 G C -2.489 172.298 174.900 -0.188 0.000 1.330 477 G CA -0.926 44.036 45.100 -0.229 0.000 0.789 477 G HN 0.542 nan 8.290 nan 0.000 0.487 478 Y N 1.382 121.560 120.300 -0.204 0.000 2.331 478 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 478 Y C -0.211 175.534 175.900 -0.257 0.000 0.992 478 Y CA -1.325 56.561 58.100 -0.358 0.000 1.121 478 Y CB 1.613 39.865 38.460 -0.346 0.000 1.184 478 Y HN 0.469 nan 8.280 nan 0.000 0.469 479 N N 4.706 122.956 118.700 -0.751 0.000 2.462 479 N HA 0.255 4.995 4.740 0.000 0.000 0.242 479 N C 0.288 175.275 175.510 -0.871 0.000 1.010 479 N CA 0.361 53.067 53.050 -0.573 0.000 0.939 479 N CB 1.440 39.707 38.487 -0.366 0.000 1.127 479 N HN 0.850 nan 8.380 nan 0.000 0.509 480 A N 3.741 126.235 122.820 -0.544 0.000 2.015 480 A HA 0.011 4.331 4.320 0.000 0.000 0.219 480 A C 1.972 179.416 177.584 -0.234 0.000 1.163 480 A CA 1.557 53.394 52.037 -0.335 0.000 0.646 480 A CB -0.637 18.357 19.000 -0.010 0.000 0.806 480 A HN 0.741 nan 8.150 nan 0.000 0.448 481 A N -0.543 122.152 122.820 -0.209 0.000 1.969 481 A HA -0.011 4.309 4.320 0.000 0.000 0.218 481 A C 2.219 179.717 177.584 -0.144 0.000 1.169 481 A CA 2.229 54.185 52.037 -0.136 0.000 0.635 481 A CB -0.672 18.265 19.000 -0.106 0.000 0.810 481 A HN 0.803 nan 8.150 nan 0.000 0.445 482 T N -4.394 110.034 114.554 -0.211 0.000 3.003 482 T HA 0.239 4.589 4.350 0.000 0.000 0.261 482 T C 0.247 174.821 174.700 -0.211 0.000 1.003 482 T CA 0.701 62.697 62.100 -0.172 0.000 0.917 482 T CB -0.164 68.616 68.868 -0.147 0.000 1.084 482 T HN 0.564 nan 8.240 nan 0.000 0.522 483 E N 0.481 120.460 120.200 -0.367 0.000 2.868 483 E HA -0.172 4.178 4.350 0.000 0.000 0.278 483 E C -0.696 175.691 176.600 -0.354 0.000 1.009 483 E CA 0.697 56.876 56.400 -0.369 0.000 0.856 483 E CB -2.190 27.479 29.700 -0.051 0.000 1.428 483 E HN 0.753 nan 8.360 nan 0.000 0.423 484 E N -0.444 119.479 120.200 -0.461 0.000 2.244 484 E HA 0.532 4.882 4.350 0.000 0.000 0.266 484 E C -0.666 175.700 176.600 -0.391 0.000 0.914 484 E CA -0.752 55.484 56.400 -0.274 0.000 0.794 484 E CB 1.032 30.669 29.700 -0.106 0.000 1.210 484 E HN 0.059 nan 8.360 nan 0.000 0.414 485 Y N 0.317 120.608 120.300 -0.016 0.000 2.354 485 Y HA 0.683 5.233 4.550 0.000 0.000 0.322 485 Y C 1.023 176.907 175.900 -0.027 0.000 1.253 485 Y CA 0.140 58.189 58.100 -0.085 0.000 1.272 485 Y CB 1.680 40.120 38.460 -0.034 0.000 1.255 485 Y HN 0.655 nan 8.280 nan 0.000 0.500 486 G N 0.539 109.374 108.800 0.059 0.000 2.323 486 G HA2 -0.014 3.946 3.960 0.000 0.000 0.291 486 G HA3 -0.014 3.946 3.960 0.000 0.000 0.291 486 G C -1.871 173.132 174.900 0.173 0.000 1.278 486 G CA -1.185 44.034 45.100 0.197 0.000 0.860 486 G HN 0.552 nan 8.290 nan 0.000 0.504 487 N N 1.276 120.077 118.700 0.169 0.000 2.415 487 N HA 0.101 4.841 4.740 0.000 0.000 0.246 487 N C 1.789 177.332 175.510 0.055 0.000 1.078 487 N CA -0.535 52.595 53.050 0.133 0.000 0.942 487 N CB 0.632 39.187 38.487 0.114 0.000 1.140 487 N HN 0.405 nan 8.380 nan 0.000 0.501 488 M N 3.428 123.046 119.600 0.030 0.000 2.143 488 M HA -0.213 4.267 4.480 0.000 0.000 0.258 488 M C 1.709 178.011 176.300 0.003 0.000 1.071 488 M CA 1.405 56.703 55.300 -0.004 0.000 1.088 488 M CB -0.601 31.994 32.600 -0.009 0.000 1.360 488 M HN 0.580 nan 8.290 nan 0.000 0.404 489 I N 0.244 120.825 120.570 0.020 0.000 2.286 489 I HA -0.263 3.907 4.170 0.000 0.000 0.245 489 I C 1.970 178.095 176.117 0.013 0.000 1.104 489 I CA 1.089 62.398 61.300 0.016 0.000 1.397 489 I CB -0.368 37.646 38.000 0.022 0.000 1.072 489 I HN 0.213 nan 8.210 nan 0.000 0.417 490 D N 0.643 121.055 120.400 0.020 0.000 2.144 490 D HA -0.145 4.495 4.640 0.000 0.000 0.199 490 D C 2.079 178.382 176.300 0.006 0.000 0.984 490 D CA 1.395 55.406 54.000 0.017 0.000 0.834 490 D CB -0.188 40.629 40.800 0.028 0.000 0.955 490 D HN 0.348 nan 8.370 nan 0.000 0.465 491 M N -0.430 119.169 119.600 -0.001 0.000 2.659 491 M HA 0.139 4.619 4.480 0.000 0.000 0.243 491 M C 1.036 177.321 176.300 -0.024 0.000 1.111 491 M CA 0.553 55.842 55.300 -0.019 0.000 1.070 491 M CB 0.184 32.760 32.600 -0.040 0.000 1.525 491 M HN 0.005 nan 8.290 nan 0.000 0.517 492 G N 1.862 110.654 108.800 -0.014 0.000 2.221 492 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 492 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 492 G C -0.162 174.726 174.900 -0.020 0.000 1.041 492 G CA -0.276 44.816 45.100 -0.014 0.000 0.807 492 G HN 0.429 nan 8.290 nan 0.000 0.502 493 I N 0.974 121.530 120.570 -0.024 0.000 2.442 493 I HA 0.480 4.650 4.170 0.000 0.000 0.279 493 I C 0.099 176.208 176.117 -0.014 0.000 1.081 493 I CA -1.122 60.161 61.300 -0.027 0.000 1.197 493 I CB 0.184 38.155 38.000 -0.048 0.000 1.394 493 I HN 0.254 nan 8.210 nan 0.000 0.488 494 L N 2.495 123.714 121.223 -0.006 0.000 2.408 494 L HA 0.734 5.074 4.340 0.000 0.000 0.268 494 L C -0.664 176.209 176.870 0.004 0.000 0.986 494 L CA -0.599 54.242 54.840 0.002 0.000 0.820 494 L CB 1.741 43.804 42.059 0.007 0.000 1.303 494 L HN 0.023 nan 8.230 nan 0.000 0.411 495 D N 2.305 122.710 120.400 0.008 0.000 2.210 495 D HA 0.451 5.091 4.640 0.000 0.000 0.249 495 D C -2.442 173.867 176.300 0.015 0.000 1.062 495 D CA -1.302 52.704 54.000 0.010 0.000 0.891 495 D CB 1.484 42.290 40.800 0.011 0.000 1.186 495 D HN 0.402 nan 8.370 nan 0.000 0.432 496 P HA 0.023 nan 4.420 nan 0.000 0.269 496 P C 0.768 178.081 177.300 0.022 0.000 1.217 496 P CA 0.043 63.156 63.100 0.021 0.000 0.783 496 P CB 0.594 32.310 31.700 0.026 0.000 0.898 497 T N 0.634 115.201 114.554 0.022 0.000 2.812 497 T HA -0.134 4.216 4.350 0.000 0.000 0.264 497 T C 1.641 176.355 174.700 0.024 0.000 1.042 497 T CA 1.142 63.255 62.100 0.021 0.000 1.140 497 T CB -0.381 68.499 68.868 0.019 0.000 0.870 497 T HN 0.427 nan 8.240 nan 0.000 0.445 498 K N 0.995 121.411 120.400 0.027 0.000 2.030 498 K HA -0.218 4.102 4.320 0.000 0.000 0.222 498 K C 2.358 178.981 176.600 0.039 0.000 1.056 498 K CA 2.188 58.494 56.287 0.033 0.000 0.957 498 K CB -0.811 31.712 32.500 0.039 0.000 0.727 498 K HN 0.260 nan 8.250 nan 0.000 0.452 499 V N -0.142 119.793 119.914 0.035 0.000 2.343 499 V HA -0.235 3.885 4.120 0.000 0.000 0.247 499 V C 1.762 177.878 176.094 0.037 0.000 1.051 499 V CA 2.615 64.935 62.300 0.035 0.000 1.036 499 V CB -0.858 30.975 31.823 0.018 0.000 0.654 499 V HN 0.495 nan 8.190 nan 0.000 0.451 500 T N 0.596 115.167 114.554 0.029 0.000 2.746 500 T HA -0.170 4.180 4.350 0.000 0.000 0.267 500 T C 1.947 176.666 174.700 0.031 0.000 1.039 500 T CA 2.120 64.237 62.100 0.028 0.000 1.142 500 T CB -0.386 68.495 68.868 0.023 0.000 0.866 500 T HN 0.679 nan 8.240 nan 0.000 0.444 501 R N 0.987 121.502 120.500 0.026 0.000 2.070 501 R HA -0.089 4.251 4.340 0.000 0.000 0.232 501 R C 2.588 178.901 176.300 0.022 0.000 1.138 501 R CA 1.871 57.981 56.100 0.016 0.000 0.936 501 R CB -0.583 29.721 30.300 0.008 0.000 0.839 501 R HN 0.206 nan 8.270 nan 0.000 0.429 502 S N 0.797 116.526 115.700 0.048 0.000 2.368 502 S HA -0.243 4.227 4.470 0.000 0.000 0.226 502 S C 2.085 176.799 174.600 0.190 0.000 1.044 502 S CA 1.529 59.798 58.200 0.115 0.000 1.062 502 S CB -0.530 62.779 63.200 0.183 0.000 0.931 502 S HN 0.618 nan 8.310 nan 0.000 0.440 503 A N 1.279 124.180 122.820 0.135 0.000 1.903 503 A HA -0.147 4.173 4.320 0.000 0.000 0.219 503 A C 2.157 179.801 177.584 0.101 0.000 1.191 503 A CA 1.623 53.730 52.037 0.117 0.000 0.638 503 A CB -0.867 18.171 19.000 0.063 0.000 0.823 503 A HN 0.482 nan 8.150 nan 0.000 0.451 504 L N -1.175 120.083 121.223 0.058 0.000 2.056 504 L HA -0.226 4.114 4.340 0.000 0.000 0.207 504 L C 2.856 179.739 176.870 0.021 0.000 1.078 504 L CA 1.875 56.735 54.840 0.034 0.000 0.749 504 L CB -0.432 41.637 42.059 0.016 0.000 0.901 504 L HN 0.553 nan 8.230 nan 0.000 0.433 505 Q N -1.490 118.300 119.800 -0.016 0.000 2.049 505 Q HA -0.211 4.129 4.340 0.000 0.000 0.198 505 Q C 2.056 178.000 176.000 -0.093 0.000 0.971 505 Q CA 1.609 57.353 55.803 -0.098 0.000 0.833 505 Q CB -0.118 28.501 28.738 -0.198 0.000 0.896 505 Q HN 0.433 nan 8.270 nan 0.000 0.434 506 Y N 0.349 120.652 120.300 0.005 0.000 2.145 506 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 506 Y C 2.396 178.300 175.900 0.006 0.000 1.145 506 Y CA 1.098 59.201 58.100 0.005 0.000 1.148 506 Y CB -0.744 37.718 38.460 0.003 0.000 0.981 506 Y HN 0.141 nan 8.280 nan 0.000 0.507 507 A N 0.105 123.027 122.820 0.171 0.000 1.892 507 A HA -0.246 4.074 4.320 0.000 0.000 0.218 507 A C 2.473 180.097 177.584 0.067 0.000 1.188 507 A CA 2.341 54.435 52.037 0.095 0.000 0.631 507 A CB -1.353 17.686 19.000 0.066 0.000 0.822 507 A HN 0.430 nan 8.150 nan 0.000 0.447 508 A N -0.556 122.292 122.820 0.046 0.000 1.902 508 A HA -0.074 4.246 4.320 0.000 0.000 0.217 508 A C 2.491 180.090 177.584 0.024 0.000 1.181 508 A CA 2.289 54.340 52.037 0.023 0.000 0.623 508 A CB -1.027 17.974 19.000 0.003 0.000 0.818 508 A HN 0.829 nan 8.150 nan 0.000 0.443 509 S N -0.530 115.187 115.700 0.027 0.000 2.363 509 S HA -0.177 4.293 4.470 0.000 0.000 0.218 509 S C 1.939 176.569 174.600 0.050 0.000 1.035 509 S CA 1.988 60.207 58.200 0.032 0.000 1.043 509 S CB -1.017 62.207 63.200 0.039 0.000 0.986 509 S HN 0.625 nan 8.310 nan 0.000 0.423 510 V N 2.305 122.264 119.914 0.075 0.000 2.324 510 V HA -0.170 3.950 4.120 0.000 0.000 0.250 510 V C 2.876 178.997 176.094 0.044 0.000 1.060 510 V CA 2.390 64.726 62.300 0.061 0.000 1.042 510 V CB -1.465 30.398 31.823 0.065 0.000 0.650 510 V HN 0.700 nan 8.190 nan 0.000 0.450 511 A N -0.286 122.558 122.820 0.040 0.000 1.883 511 A HA -0.103 4.217 4.320 0.000 0.000 0.217 511 A C 2.367 179.967 177.584 0.026 0.000 1.186 511 A CA 2.143 54.198 52.037 0.031 0.000 0.624 511 A CB -1.411 17.605 19.000 0.027 0.000 0.822 511 A HN 0.650 nan 8.150 nan 0.000 0.444 512 G N -0.446 108.368 108.800 0.025 0.000 2.414 512 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 512 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 512 G C 1.380 176.294 174.900 0.023 0.000 1.188 512 G CA 1.052 46.164 45.100 0.020 0.000 0.783 512 G HN 0.326 nan 8.290 nan 0.000 0.537 513 L N 0.563 121.803 121.223 0.028 0.000 2.064 513 L HA -0.150 4.190 4.340 0.000 0.000 0.216 513 L C 3.037 179.926 176.870 0.031 0.000 1.077 513 L CA 1.685 56.543 54.840 0.030 0.000 0.766 513 L CB -0.526 41.555 42.059 0.036 0.000 0.890 513 L HN 0.279 nan 8.230 nan 0.000 0.435 514 M N -1.978 117.640 119.600 0.030 0.000 2.156 514 M HA -0.161 4.319 4.480 0.000 0.000 0.264 514 M C 2.208 178.524 176.300 0.027 0.000 1.067 514 M CA 1.498 56.816 55.300 0.030 0.000 1.131 514 M CB -0.381 32.237 32.600 0.029 0.000 1.368 514 M HN 0.154 nan 8.290 nan 0.000 0.416 515 I N 0.325 120.910 120.570 0.023 0.000 2.567 515 I HA -0.197 3.973 4.170 0.000 0.000 0.257 515 I C 2.026 178.157 176.117 0.022 0.000 1.184 515 I CA 1.301 62.614 61.300 0.021 0.000 1.451 515 I CB -0.469 37.541 38.000 0.017 0.000 1.089 515 I HN 0.373 nan 8.210 nan 0.000 0.441 516 T N -3.796 110.773 114.554 0.025 0.000 3.145 516 T HA 0.155 4.505 4.350 0.000 0.000 0.255 516 T C 0.689 175.409 174.700 0.033 0.000 1.039 516 T CA -0.240 61.876 62.100 0.026 0.000 0.928 516 T CB -0.491 68.391 68.868 0.023 0.000 1.029 516 T HN -0.024 nan 8.240 nan 0.000 0.554 517 T N 2.767 117.343 114.554 0.036 0.000 2.794 517 T HA 0.253 4.603 4.350 0.000 0.000 0.296 517 T C 0.639 175.372 174.700 0.055 0.000 0.949 517 T CA -0.386 61.741 62.100 0.045 0.000 1.101 517 T CB 1.207 70.100 68.868 0.042 0.000 0.905 517 T HN 0.130 nan 8.240 nan 0.000 0.516 518 E N 0.676 120.921 120.200 0.075 0.000 2.490 518 E HA 0.184 4.535 4.350 0.000 0.000 0.209 518 E C 0.087 176.790 176.600 0.172 0.000 0.971 518 E CA 0.081 56.547 56.400 0.110 0.000 0.988 518 E CB 0.697 30.462 29.700 0.107 0.000 1.029 518 E HN 0.569 nan 8.360 nan 0.000 0.496 519 C N 0.483 119.852 119.300 0.115 0.000 3.090 519 C HA 0.652 5.112 4.460 0.000 0.000 0.347 519 C C -1.574 173.415 174.990 -0.000 0.000 1.147 519 C CA -0.599 58.453 59.018 0.056 0.000 1.305 519 C CB 0.417 28.250 27.740 0.155 0.000 1.692 519 C HN 0.117 nan 8.230 nan 0.000 0.506 520 M N 4.971 124.539 119.600 -0.053 0.000 2.386 520 M HA 0.618 5.098 4.480 0.000 0.000 0.293 520 M C -1.216 175.137 176.300 0.088 0.000 1.120 520 M CA -0.576 54.768 55.300 0.073 0.000 0.909 520 M CB 2.233 34.974 32.600 0.236 0.000 1.661 520 M HN 0.398 nan 8.290 nan 0.000 0.452 521 V N 1.426 121.355 119.914 0.025 0.000 2.525 521 V HA 0.768 4.888 4.120 0.000 0.000 0.299 521 V C -0.442 175.581 176.094 -0.118 0.000 1.034 521 V CA -0.341 61.938 62.300 -0.034 0.000 0.863 521 V CB 2.083 33.885 31.823 -0.034 0.000 0.999 521 V HN 0.957 nan 8.190 nan 0.000 0.423 522 T N 2.320 116.752 114.554 -0.204 0.000 2.816 522 T HA 0.443 4.793 4.350 0.000 0.000 0.299 522 T C -1.145 173.431 174.700 -0.206 0.000 1.230 522 T CA -0.544 61.388 62.100 -0.281 0.000 1.007 522 T CB 1.875 70.399 68.868 -0.573 0.000 1.289 522 T HN 0.638 nan 8.240 nan 0.000 0.508 523 D N 1.311 121.609 120.400 -0.170 0.000 2.382 523 D HA 0.324 4.964 4.640 0.000 0.000 0.240 523 D C 0.173 176.409 176.300 -0.106 0.000 1.146 523 D CA 0.014 53.948 54.000 -0.110 0.000 0.897 523 D CB 0.395 41.145 40.800 -0.082 0.000 1.197 523 D HN 0.381 nan 8.370 nan 0.000 0.432 524 L N 3.024 124.213 121.223 -0.057 0.000 2.453 524 L HA 0.165 4.505 4.340 0.000 0.000 0.272 524 L C -1.302 175.549 176.870 -0.032 0.000 1.182 524 L CA -1.516 53.306 54.840 -0.031 0.000 0.858 524 L CB -0.052 41.999 42.059 -0.012 0.000 1.120 524 L HN 0.391 nan 8.230 nan 0.000 0.474 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 525 P CB 0.000 31.706 31.700 0.010 0.000 0.726