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 1gru_1_B 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 TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 A N 1.674 124.490 122.820 -0.006 0.000 2.511 3 A HA 0.536 4.856 4.320 0.000 0.000 0.242 3 A C 0.340 177.921 177.584 -0.004 0.000 1.069 3 A CA 0.329 52.366 52.037 0.000 0.000 0.763 3 A CB -0.054 18.949 19.000 0.006 0.000 1.001 3 A HN 0.636 nan 8.150 nan 0.000 0.498 4 K N 0.852 121.254 120.400 0.004 0.000 2.210 4 K HA 0.503 4.823 4.320 0.000 0.000 0.236 4 K C -1.087 175.533 176.600 0.033 0.000 1.016 4 K CA -0.609 55.679 56.287 0.002 0.000 0.913 4 K CB 1.056 33.558 32.500 0.003 0.000 1.141 4 K HN 0.702 nan 8.250 nan 0.000 0.462 5 D N 0.967 121.399 120.400 0.053 0.000 2.473 5 D HA 0.226 4.866 4.640 0.000 0.000 0.253 5 D C -1.184 175.279 176.300 0.272 0.000 1.233 5 D CA -0.561 53.533 54.000 0.156 0.000 0.908 5 D CB 0.816 41.718 40.800 0.170 0.000 1.170 5 D HN 0.257 nan 8.370 nan 0.000 0.558 6 V N 0.998 121.009 119.914 0.161 0.000 2.539 6 V HA 0.712 4.832 4.120 0.000 0.000 0.292 6 V C -0.311 175.751 176.094 -0.054 0.000 1.045 6 V CA -0.451 61.869 62.300 0.034 0.000 0.945 6 V CB 1.552 33.304 31.823 -0.119 0.000 0.993 6 V HN 0.343 nan 8.190 nan 0.000 0.464 7 K N 3.534 123.766 120.400 -0.279 0.000 2.427 7 K HA 0.689 5.009 4.320 0.000 0.000 0.252 7 K C -1.718 174.670 176.600 -0.353 0.000 0.931 7 K CA -0.362 55.744 56.287 -0.302 0.000 0.793 7 K CB 2.288 34.385 32.500 -0.672 0.000 1.211 7 K HN 0.659 nan 8.250 nan 0.000 0.426 8 F N 0.228 120.112 119.950 -0.111 0.000 2.541 8 F HA 0.501 5.028 4.527 0.000 0.000 0.331 8 F C 1.395 177.150 175.800 -0.076 0.000 1.057 8 F CA -0.145 57.812 58.000 -0.071 0.000 0.975 8 F CB 0.959 39.934 39.000 -0.042 0.000 1.246 8 F HN 0.803 nan 8.300 nan 0.000 0.484 9 G N 1.468 110.365 108.800 0.162 0.000 2.596 9 G HA2 -0.505 3.455 3.960 0.000 0.000 0.334 9 G HA3 -0.505 3.455 3.960 0.000 0.000 0.334 9 G C 1.063 175.974 174.900 0.018 0.000 1.351 9 G CA 1.085 46.228 45.100 0.071 0.000 0.965 9 G HN 0.932 nan 8.290 nan 0.000 0.533 10 N N 0.339 119.045 118.700 0.010 0.000 2.073 10 N HA -0.190 4.550 4.740 0.000 0.000 0.199 10 N C 1.725 177.218 175.510 -0.029 0.000 1.023 10 N CA 2.881 55.926 53.050 -0.008 0.000 0.880 10 N CB -0.387 38.096 38.487 -0.006 0.000 1.052 10 N HN 0.577 nan 8.380 nan 0.000 0.449 11 D N -0.121 120.257 120.400 -0.037 0.000 2.156 11 D HA -0.191 4.449 4.640 0.000 0.000 0.190 11 D C 1.941 178.163 176.300 -0.130 0.000 0.998 11 D CA 1.934 55.888 54.000 -0.077 0.000 0.842 11 D CB -1.083 39.665 40.800 -0.088 0.000 0.974 11 D HN 0.457 nan 8.370 nan 0.000 0.447 12 A N 1.193 123.910 122.820 -0.172 0.000 1.870 12 A HA -0.318 4.002 4.320 0.000 0.000 0.219 12 A C 2.165 179.684 177.584 -0.109 0.000 1.224 12 A CA 2.466 54.364 52.037 -0.232 0.000 0.650 12 A CB -0.784 18.099 19.000 -0.194 0.000 0.836 12 A HN 0.180 nan 8.150 nan 0.000 0.454 13 R N -0.944 119.522 120.500 -0.056 0.000 2.136 13 R HA -0.192 4.148 4.340 0.000 0.000 0.242 13 R C 2.104 178.394 176.300 -0.017 0.000 1.131 13 R CA 1.941 58.027 56.100 -0.023 0.000 0.937 13 R CB -1.144 29.149 30.300 -0.012 0.000 0.863 13 R HN 0.427 nan 8.270 nan 0.000 0.435 14 V N 1.870 121.769 119.914 -0.024 0.000 2.220 14 V HA -0.355 3.765 4.120 0.000 0.000 0.250 14 V C 2.438 178.529 176.094 -0.005 0.000 1.056 14 V CA 1.945 64.237 62.300 -0.014 0.000 1.016 14 V CB -0.564 31.247 31.823 -0.020 0.000 0.639 14 V HN 0.322 nan 8.190 nan 0.000 0.446 15 K N -0.572 119.818 120.400 -0.017 0.000 2.032 15 K HA -0.287 4.033 4.320 0.000 0.000 0.218 15 K C 2.177 178.806 176.600 0.048 0.000 1.054 15 K CA 2.402 58.701 56.287 0.021 0.000 0.941 15 K CB -0.821 31.684 32.500 0.007 0.000 0.720 15 K HN 0.508 nan 8.250 nan 0.000 0.449 16 M N 0.631 120.256 119.600 0.043 0.000 2.108 16 M HA -0.240 4.240 4.480 0.000 0.000 0.257 16 M C 2.128 178.448 176.300 0.034 0.000 1.071 16 M CA 1.511 56.841 55.300 0.051 0.000 1.093 16 M CB -0.115 32.507 32.600 0.036 0.000 1.345 16 M HN 0.125 nan 8.290 nan 0.000 0.403 17 L N 0.526 121.761 121.223 0.021 0.000 2.027 17 L HA -0.143 4.197 4.340 0.000 0.000 0.206 17 L C 2.297 179.178 176.870 0.018 0.000 1.074 17 L CA 1.823 56.672 54.840 0.016 0.000 0.745 17 L CB -0.694 41.371 42.059 0.010 0.000 0.898 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 R N -0.380 120.132 120.500 0.020 0.000 2.103 18 R HA -0.140 4.200 4.340 0.000 0.000 0.242 18 R C 2.216 178.529 176.300 0.022 0.000 1.142 18 R CA 1.240 57.352 56.100 0.020 0.000 0.960 18 R CB -1.247 29.067 30.300 0.023 0.000 0.858 18 R HN 0.577 nan 8.270 nan 0.000 0.439 19 G N 1.087 109.905 108.800 0.031 0.000 2.480 19 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 19 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 19 G C 1.533 176.445 174.900 0.020 0.000 1.200 19 G CA 1.145 46.262 45.100 0.029 0.000 0.782 19 G HN 0.146 nan 8.290 nan 0.000 0.554 20 V N 1.547 121.472 119.914 0.019 0.000 2.252 20 V HA -0.314 3.806 4.120 0.000 0.000 0.249 20 V C 2.530 178.631 176.094 0.011 0.000 1.056 20 V CA 2.320 64.628 62.300 0.014 0.000 1.022 20 V CB -0.975 30.857 31.823 0.015 0.000 0.641 20 V HN 0.489 nan 8.190 nan 0.000 0.445 21 N N 0.008 118.714 118.700 0.011 0.000 2.036 21 N HA -0.194 4.546 4.740 0.000 0.000 0.195 21 N C 1.778 177.292 175.510 0.007 0.000 1.037 21 N CA 1.636 54.691 53.050 0.008 0.000 0.855 21 N CB -0.347 38.145 38.487 0.008 0.000 1.033 21 N HN 0.334 nan 8.380 nan 0.000 0.423 22 V N 2.334 122.253 119.914 0.008 0.000 2.220 22 V HA -0.266 3.854 4.120 0.000 0.000 0.250 22 V C 2.340 178.437 176.094 0.004 0.000 1.056 22 V CA 1.564 63.867 62.300 0.006 0.000 1.016 22 V CB -0.861 30.966 31.823 0.007 0.000 0.639 22 V HN 0.396 nan 8.190 nan 0.000 0.446 23 L N 0.535 121.760 121.223 0.004 0.000 1.956 23 L HA -0.238 4.102 4.340 0.000 0.000 0.216 23 L C 2.592 179.463 176.870 0.002 0.000 1.073 23 L CA 3.057 57.898 54.840 0.003 0.000 0.762 23 L CB -1.674 40.387 42.059 0.004 0.000 0.889 23 L HN 0.374 nan 8.230 nan 0.000 0.433 24 A N 0.135 122.958 122.820 0.004 0.000 1.870 24 A HA -0.321 3.999 4.320 0.000 0.000 0.219 24 A C 1.891 179.476 177.584 0.002 0.000 1.224 24 A CA 2.389 54.428 52.037 0.004 0.000 0.650 24 A CB -1.214 17.790 19.000 0.006 0.000 0.836 24 A HN 0.610 nan 8.150 nan 0.000 0.454 25 D N -0.087 120.314 120.400 0.002 0.000 2.149 25 D HA -0.152 4.488 4.640 0.000 0.000 0.194 25 D C 2.041 178.340 176.300 -0.002 0.000 1.001 25 D CA 1.862 55.862 54.000 0.000 0.000 0.849 25 D CB -0.581 40.219 40.800 0.000 0.000 0.939 25 D HN 0.509 nan 8.370 nan 0.000 0.449 26 A N 0.017 122.836 122.820 -0.002 0.000 2.121 26 A HA -0.048 4.272 4.320 0.000 0.000 0.218 26 A C 2.261 179.843 177.584 -0.005 0.000 1.154 26 A CA 0.894 52.929 52.037 -0.004 0.000 0.679 26 A CB -0.076 18.921 19.000 -0.005 0.000 0.795 26 A HN 0.199 nan 8.150 nan 0.000 0.458 27 V N -0.714 119.198 119.914 -0.003 0.000 3.263 27 V HA -0.073 4.047 4.120 0.000 0.000 0.248 27 V C 2.073 178.165 176.094 -0.002 0.000 1.145 27 V CA 1.148 63.446 62.300 -0.003 0.000 1.107 27 V CB -0.277 31.546 31.823 -0.001 0.000 0.797 27 V HN 0.464 nan 8.190 nan 0.000 0.467 28 K N 1.344 121.743 120.400 -0.001 0.000 2.001 28 K HA -0.199 4.121 4.320 0.000 0.000 0.214 28 K C 2.174 178.772 176.600 -0.003 0.000 1.050 28 K CA 1.994 58.280 56.287 -0.001 0.000 0.934 28 K CB -0.934 31.566 32.500 -0.001 0.000 0.718 28 K HN 0.485 nan 8.250 nan 0.000 0.443 29 V N 0.597 120.509 119.914 -0.004 0.000 2.481 29 V HA -0.266 3.854 4.120 0.000 0.000 0.263 29 V C 1.744 177.835 176.094 -0.005 0.000 1.108 29 V CA 2.342 64.639 62.300 -0.005 0.000 1.113 29 V CB -1.785 30.034 31.823 -0.006 0.000 0.684 29 V HN 0.513 nan 8.190 nan 0.000 0.467 30 T N -2.367 112.185 114.554 -0.005 0.000 3.258 30 T HA 0.587 4.937 4.350 0.000 0.000 0.259 30 T C -0.314 174.383 174.700 -0.004 0.000 0.963 30 T CA -0.367 61.730 62.100 -0.006 0.000 0.919 30 T CB 0.100 68.964 68.868 -0.007 0.000 1.110 30 T HN 0.389 nan 8.240 nan 0.000 0.550 31 L N 1.859 123.080 121.223 -0.003 0.000 2.307 31 L HA 0.780 5.120 4.340 0.000 0.000 0.284 31 L C 0.574 177.444 176.870 -0.001 0.000 1.023 31 L CA 1.036 55.875 54.840 -0.001 0.000 0.810 31 L CB 0.685 42.745 42.059 0.000 0.000 1.231 31 L HN 0.683 nan 8.230 nan 0.000 0.423 32 G N 4.891 113.690 108.800 -0.001 0.000 2.782 32 G HA2 -0.176 3.784 3.960 0.000 0.000 0.228 32 G HA3 -0.176 3.784 3.960 0.000 0.000 0.228 32 G C -2.142 172.755 174.900 -0.005 0.000 1.372 32 G CA -0.249 44.850 45.100 -0.002 0.000 0.862 32 G HN 0.593 nan 8.290 nan 0.000 0.547 33 P HA -0.077 nan 4.420 nan 0.000 0.217 33 P C 1.044 178.338 177.300 -0.009 0.000 1.150 33 P CA 1.669 64.762 63.100 -0.012 0.000 0.832 33 P CB 0.036 31.724 31.700 -0.020 0.000 0.787 34 K N 0.434 120.831 120.400 -0.004 0.000 2.627 34 K HA 0.214 4.534 4.320 0.000 0.000 0.212 34 K C 1.117 177.716 176.600 -0.002 0.000 1.041 34 K CA -0.334 55.952 56.287 -0.002 0.000 1.205 34 K CB -0.100 32.403 32.500 0.005 0.000 0.936 34 K HN 0.111 nan 8.250 nan 0.000 0.489 35 G N 1.010 109.808 108.800 -0.003 0.000 2.527 35 G HA2 0.142 4.102 3.960 0.000 0.000 0.248 35 G HA3 0.142 4.102 3.960 0.000 0.000 0.248 35 G C -0.171 174.725 174.900 -0.005 0.000 1.231 35 G CA -0.396 44.702 45.100 -0.004 0.000 0.838 35 G HN 0.215 nan 8.290 nan 0.000 0.570 36 R N 0.223 120.719 120.500 -0.006 0.000 2.893 36 R HA 0.366 4.706 4.340 0.000 0.000 0.245 36 R C -0.426 175.869 176.300 -0.008 0.000 1.192 36 R CA -0.988 55.108 56.100 -0.007 0.000 1.077 36 R CB 1.184 31.480 30.300 -0.006 0.000 1.253 36 R HN 0.486 nan 8.270 nan 0.000 0.505 37 N N -0.331 118.364 118.700 -0.009 0.000 2.485 37 N HA 0.481 5.221 4.740 0.000 0.000 0.280 37 N C -0.955 174.548 175.510 -0.012 0.000 1.205 37 N CA -0.426 52.618 53.050 -0.011 0.000 0.959 37 N CB 1.846 40.327 38.487 -0.011 0.000 1.206 37 N HN 0.113 nan 8.380 nan 0.000 0.545 38 V N 0.318 120.223 119.914 -0.014 0.000 2.962 38 V HA 0.487 4.607 4.120 0.000 0.000 0.313 38 V C -0.411 175.671 176.094 -0.021 0.000 1.099 38 V CA -0.830 61.460 62.300 -0.017 0.000 0.971 38 V CB 2.356 34.169 31.823 -0.015 0.000 1.028 38 V HN 0.286 nan 8.190 nan 0.000 0.430 39 V N 4.078 123.976 119.914 -0.026 0.000 2.378 39 V HA 0.457 4.577 4.120 0.000 0.000 0.288 39 V C -0.397 175.670 176.094 -0.045 0.000 1.016 39 V CA -0.416 61.863 62.300 -0.035 0.000 0.840 39 V CB 1.482 33.284 31.823 -0.036 0.000 0.994 39 V HN 0.611 nan 8.190 nan 0.000 0.431 40 L N 3.815 125.005 121.223 -0.054 0.000 2.264 40 L HA 0.477 4.817 4.340 0.000 0.000 0.289 40 L C 0.201 177.000 176.870 -0.120 0.000 1.044 40 L CA -0.361 54.437 54.840 -0.071 0.000 0.807 40 L CB 1.169 43.195 42.059 -0.055 0.000 1.192 40 L HN 0.584 nan 8.230 nan 0.000 0.425 41 D N 3.532 123.851 120.400 -0.135 0.000 2.360 41 D HA 0.279 4.919 4.640 0.000 0.000 0.242 41 D C -0.695 175.395 176.300 -0.350 0.000 1.184 41 D CA 0.197 54.085 54.000 -0.186 0.000 0.930 41 D CB 0.797 41.514 40.800 -0.138 0.000 1.161 41 D HN 0.382 nan 8.370 nan 0.000 0.447 42 K N 0.445 120.561 120.400 -0.473 0.000 2.616 42 K HA 0.153 4.473 4.320 0.000 0.000 0.255 42 K C 0.293 176.511 176.600 -0.637 0.000 0.995 42 K CA -0.419 55.243 56.287 -1.040 0.000 0.860 42 K CB 1.676 33.467 32.500 -1.181 0.000 1.264 42 K HN 0.407 nan 8.250 nan 0.000 0.451 43 S N 2.322 117.756 115.700 -0.443 0.000 2.402 43 S HA -0.124 4.346 4.470 0.000 0.000 0.229 43 S C 1.595 176.288 174.600 0.156 0.000 1.021 43 S CA 0.729 58.926 58.200 -0.006 0.000 0.974 43 S CB -0.490 62.805 63.200 0.160 0.000 0.800 43 S HN 0.454 nan 8.310 nan 0.000 0.484 44 F N 3.035 122.981 119.950 -0.008 0.000 2.087 44 F HA 0.212 4.739 4.527 0.000 0.000 0.304 44 F C 2.272 178.069 175.800 -0.006 0.000 1.293 44 F CA 0.319 58.315 58.000 -0.007 0.000 1.225 44 F CB -1.732 37.263 39.000 -0.008 0.000 0.929 44 F HN 0.419 nan 8.300 nan 0.000 0.552 45 G N -1.291 107.617 108.800 0.179 0.000 3.410 45 G HA2 0.572 4.532 3.960 0.000 0.000 0.189 45 G HA3 0.572 4.532 3.960 0.000 0.000 0.189 45 G C -0.633 174.257 174.900 -0.015 0.000 1.404 45 G CA 0.014 45.154 45.100 0.066 0.000 0.898 45 G HN 0.612 nan 8.290 nan 0.000 0.650 46 A N 0.160 122.969 122.820 -0.018 0.000 2.304 46 A HA 0.709 5.029 4.320 0.000 0.000 0.271 46 A C -2.214 175.322 177.584 -0.080 0.000 1.091 46 A CA -0.812 51.199 52.037 -0.043 0.000 0.812 46 A CB 0.016 19.002 19.000 -0.023 0.000 1.056 46 A HN 0.369 nan 8.150 nan 0.000 0.489 47 P HA 0.261 nan 4.420 nan 0.000 0.271 47 P C -0.289 176.968 177.300 -0.073 0.000 1.233 47 P CA 0.120 63.157 63.100 -0.105 0.000 0.789 47 P CB 0.498 32.148 31.700 -0.083 0.000 0.951 48 T N 1.622 116.131 114.554 -0.074 0.000 2.859 48 T HA 0.586 4.936 4.350 0.000 0.000 0.281 48 T C -0.100 174.578 174.700 -0.036 0.000 1.005 48 T CA -0.286 61.788 62.100 -0.043 0.000 1.025 48 T CB 0.164 69.011 68.868 -0.035 0.000 0.977 48 T HN 0.155 nan 8.240 nan 0.000 0.458 49 I N 2.670 123.226 120.570 -0.024 0.000 2.420 49 I HA 0.438 4.608 4.170 0.000 0.000 0.282 49 I C 0.234 176.342 176.117 -0.015 0.000 1.019 49 I CA -0.517 60.772 61.300 -0.020 0.000 1.130 49 I CB 1.718 39.707 38.000 -0.017 0.000 1.262 49 I HN 0.481 nan 8.210 nan 0.000 0.454 50 T N 3.702 118.247 114.554 -0.015 0.000 2.887 50 T HA 0.408 4.758 4.350 0.000 0.000 0.292 50 T C 0.045 174.737 174.700 -0.012 0.000 1.087 50 T CA -0.464 61.629 62.100 -0.012 0.000 1.009 50 T CB 2.166 71.027 68.868 -0.011 0.000 1.203 50 T HN 0.701 nan 8.240 nan 0.000 0.518 51 K N 0.700 121.093 120.400 -0.012 0.000 2.483 51 K HA 0.198 4.518 4.320 0.000 0.000 0.206 51 K C -0.434 176.158 176.600 -0.013 0.000 1.086 51 K CA -0.232 56.048 56.287 -0.011 0.000 1.052 51 K CB 0.435 32.929 32.500 -0.010 0.000 0.904 51 K HN 0.484 nan 8.250 nan 0.000 0.557 52 D N 0.458 120.849 120.400 -0.015 0.000 2.374 52 D HA 0.103 4.743 4.640 0.000 0.000 0.240 52 D C 1.168 177.458 176.300 -0.017 0.000 1.229 52 D CA 0.132 54.120 54.000 -0.019 0.000 0.895 52 D CB 1.103 41.888 40.800 -0.025 0.000 1.046 52 D HN 0.323 nan 8.370 nan 0.000 0.498 53 G N 2.986 111.777 108.800 -0.014 0.000 2.624 53 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 53 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 53 G C 1.554 176.448 174.900 -0.011 0.000 1.169 53 G CA 1.029 46.123 45.100 -0.010 0.000 0.771 53 G HN 0.502 nan 8.290 nan 0.000 0.598 54 V N 0.592 120.497 119.914 -0.015 0.000 2.407 54 V HA -0.172 3.948 4.120 0.000 0.000 0.248 54 V C 2.972 179.057 176.094 -0.015 0.000 1.055 54 V CA 2.876 65.165 62.300 -0.017 0.000 1.049 54 V CB -0.501 31.308 31.823 -0.025 0.000 0.662 54 V HN 0.381 nan 8.190 nan 0.000 0.455 55 S N -0.376 115.315 115.700 -0.015 0.000 2.365 55 S HA -0.194 4.276 4.470 0.000 0.000 0.225 55 S C 1.812 176.409 174.600 -0.005 0.000 1.039 55 S CA 1.754 59.948 58.200 -0.009 0.000 1.033 55 S CB -0.341 62.854 63.200 -0.009 0.000 0.887 55 S HN 0.512 nan 8.310 nan 0.000 0.447 56 V N 2.086 121.995 119.914 -0.008 0.000 2.216 56 V HA -0.221 3.899 4.120 0.000 0.000 0.243 56 V C 2.656 178.747 176.094 -0.006 0.000 1.044 56 V CA 1.701 63.996 62.300 -0.008 0.000 0.995 56 V CB -1.477 30.341 31.823 -0.009 0.000 0.633 56 V HN 0.543 nan 8.190 nan 0.000 0.446 57 A N 0.350 123.167 122.820 -0.006 0.000 1.900 57 A HA -0.416 3.904 4.320 0.000 0.000 0.225 57 A C 2.242 179.823 177.584 -0.005 0.000 1.414 57 A CA 3.150 55.184 52.037 -0.006 0.000 0.702 57 A CB -0.940 18.055 19.000 -0.008 0.000 0.845 57 A HN 0.584 nan 8.150 nan 0.000 0.478 58 R N -0.911 119.586 120.500 -0.005 0.000 2.134 58 R HA -0.193 4.147 4.340 0.000 0.000 0.248 58 R C 1.933 178.237 176.300 0.006 0.000 1.143 58 R CA 1.587 57.687 56.100 -0.001 0.000 0.957 58 R CB -0.508 29.793 30.300 0.002 0.000 0.867 58 R HN 0.584 nan 8.270 nan 0.000 0.441 59 E N 0.437 120.642 120.200 0.008 0.000 2.338 59 E HA -0.068 4.282 4.350 0.000 0.000 0.197 59 E C 0.473 177.075 176.600 0.003 0.000 1.007 59 E CA 0.506 56.912 56.400 0.010 0.000 0.849 59 E CB 0.009 29.710 29.700 0.002 0.000 0.774 59 E HN 0.244 nan 8.360 nan 0.000 0.506 60 I N 1.844 122.414 120.570 -0.001 0.000 2.396 60 I HA 0.160 4.330 4.170 0.000 0.000 0.289 60 I C 0.402 176.518 176.117 -0.002 0.000 1.056 60 I CA -0.007 61.292 61.300 -0.002 0.000 1.365 60 I CB 0.203 38.202 38.000 -0.003 0.000 1.407 60 I HN -0.081 nan 8.210 nan 0.000 0.509 61 E N 5.792 125.990 120.200 -0.003 0.000 2.290 61 E HA 0.513 4.863 4.350 0.000 0.000 0.274 61 E C -1.787 174.810 176.600 -0.006 0.000 0.889 61 E CA -0.723 55.673 56.400 -0.006 0.000 0.760 61 E CB 2.045 31.742 29.700 -0.006 0.000 1.206 61 E HN 0.242 nan 8.360 nan 0.000 0.419 62 L N 3.271 124.490 121.223 -0.007 0.000 2.331 62 L HA 0.295 4.635 4.340 0.000 0.000 0.275 62 L C 1.381 178.245 176.870 -0.010 0.000 1.022 62 L CA 0.138 54.975 54.840 -0.004 0.000 0.812 62 L CB 1.359 43.421 42.059 0.005 0.000 1.257 62 L HN 0.779 nan 8.230 nan 0.000 0.435 63 E N 0.548 120.744 120.200 -0.005 0.000 2.072 63 E HA -0.180 4.170 4.350 0.000 0.000 0.191 63 E C -0.188 176.404 176.600 -0.013 0.000 0.985 63 E CA 0.608 57.002 56.400 -0.010 0.000 0.801 63 E CB 0.240 29.938 29.700 -0.003 0.000 0.750 63 E HN 0.774 nan 8.360 nan 0.000 0.452 64 D N 0.546 120.950 120.400 0.006 0.000 2.412 64 D HA -0.064 4.576 4.640 0.000 0.000 0.257 64 D C 0.955 177.243 176.300 -0.021 0.000 1.217 64 D CA 0.018 54.032 54.000 0.024 0.000 0.897 64 D CB 0.696 41.540 40.800 0.072 0.000 1.132 64 D HN -0.099 nan 8.370 nan 0.000 0.493 65 K N 3.285 123.617 120.400 -0.114 0.000 2.113 65 K HA -0.181 4.139 4.320 0.000 0.000 0.208 65 K C 1.501 177.924 176.600 -0.295 0.000 1.047 65 K CA 1.342 57.466 56.287 -0.272 0.000 0.928 65 K CB -0.315 31.898 32.500 -0.479 0.000 0.716 65 K HN 0.546 nan 8.250 nan 0.000 0.446 66 F N 1.051 120.992 119.950 -0.014 0.000 2.179 66 F HA 0.017 4.544 4.527 0.000 0.000 0.292 66 F C 2.383 178.175 175.800 -0.012 0.000 1.089 66 F CA 0.674 58.664 58.000 -0.016 0.000 1.295 66 F CB -0.519 38.471 39.000 -0.016 0.000 1.041 66 F HN 0.057 nan 8.300 nan 0.000 0.487 67 E N 0.271 120.583 120.200 0.186 0.000 2.118 67 E HA -0.281 4.069 4.350 0.000 0.000 0.195 67 E C 1.843 178.477 176.600 0.057 0.000 0.992 67 E CA 1.446 57.906 56.400 0.100 0.000 0.804 67 E CB -0.319 29.424 29.700 0.072 0.000 0.741 67 E HN 0.307 nan 8.360 nan 0.000 0.458 68 N N 0.518 119.236 118.700 0.029 0.000 2.084 68 N HA -0.177 4.563 4.740 0.000 0.000 0.190 68 N C 1.753 177.263 175.510 -0.000 0.000 1.030 68 N CA 1.489 54.539 53.050 -0.000 0.000 0.849 68 N CB -0.026 38.443 38.487 -0.031 0.000 1.012 68 N HN 0.067 nan 8.380 nan 0.000 0.423 69 M N -0.437 119.163 119.600 -0.000 0.000 2.073 69 M HA -0.126 4.354 4.480 0.000 0.000 0.258 69 M C 2.271 178.584 176.300 0.023 0.000 1.070 69 M CA 1.968 57.272 55.300 0.006 0.000 1.103 69 M CB -0.995 31.621 32.600 0.026 0.000 1.321 69 M HN 0.372 nan 8.290 nan 0.000 0.405 70 G N -0.120 108.706 108.800 0.044 0.000 2.476 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 70 G C 1.607 176.519 174.900 0.020 0.000 1.164 70 G CA 1.307 46.428 45.100 0.035 0.000 0.768 70 G HN 0.580 nan 8.290 nan 0.000 0.560 71 A N -0.253 122.577 122.820 0.017 0.000 1.898 71 A HA -0.047 4.273 4.320 0.000 0.000 0.216 71 A C 2.349 179.935 177.584 0.002 0.000 1.181 71 A CA 1.867 53.909 52.037 0.009 0.000 0.620 71 A CB -0.393 18.611 19.000 0.007 0.000 0.819 71 A HN 0.307 nan 8.150 nan 0.000 0.442 72 Q N -0.777 119.022 119.800 -0.001 0.000 2.368 72 Q HA -0.127 4.213 4.340 0.000 0.000 0.210 72 Q C 1.980 177.975 176.000 -0.008 0.000 0.982 72 Q CA 1.315 57.113 55.803 -0.008 0.000 0.884 72 Q CB -0.359 28.371 28.738 -0.014 0.000 0.933 72 Q HN 0.791 nan 8.270 nan 0.000 0.460 73 M N -0.680 118.919 119.600 -0.002 0.000 2.240 73 M HA -0.103 4.377 4.480 0.000 0.000 0.257 73 M C 2.279 178.578 176.300 -0.002 0.000 1.107 73 M CA 0.996 56.294 55.300 -0.002 0.000 1.169 73 M CB -0.484 32.119 32.600 0.005 0.000 1.307 73 M HN 0.032 nan 8.290 nan 0.000 0.447 74 V N -0.139 119.777 119.914 0.004 0.000 2.370 74 V HA -0.324 3.796 4.120 0.000 0.000 0.252 74 V C 2.164 178.257 176.094 -0.000 0.000 1.068 74 V CA 2.299 64.603 62.300 0.006 0.000 1.061 74 V CB -1.497 30.332 31.823 0.010 0.000 0.656 74 V HN 0.533 nan 8.190 nan 0.000 0.455 75 K N 0.713 121.111 120.400 -0.005 0.000 2.127 75 K HA -0.325 3.995 4.320 0.000 0.000 0.208 75 K C 2.287 178.874 176.600 -0.022 0.000 1.047 75 K CA 2.293 58.574 56.287 -0.011 0.000 0.927 75 K CB -0.259 32.234 32.500 -0.012 0.000 0.716 75 K HN 0.738 nan 8.250 nan 0.000 0.450 76 E N 0.264 120.447 120.200 -0.028 0.000 2.204 76 E HA -0.139 4.211 4.350 0.000 0.000 0.194 76 E C 1.885 178.447 176.600 -0.065 0.000 0.989 76 E CA 0.893 57.263 56.400 -0.051 0.000 0.824 76 E CB 0.088 29.755 29.700 -0.055 0.000 0.756 76 E HN 0.315 nan 8.360 nan 0.000 0.477 77 V N 0.314 120.211 119.914 -0.029 0.000 2.270 77 V HA -0.178 3.942 4.120 0.000 0.000 0.245 77 V C 2.272 178.367 176.094 0.001 0.000 1.043 77 V CA 2.107 64.406 62.300 -0.002 0.000 1.014 77 V CB -0.731 31.120 31.823 0.047 0.000 0.645 77 V HN 0.311 nan 8.190 nan 0.000 0.447 78 A N -0.099 122.723 122.820 0.003 0.000 1.997 78 A HA -0.257 4.063 4.320 0.000 0.000 0.221 78 A C 2.598 180.173 177.584 -0.015 0.000 1.172 78 A CA 2.882 54.921 52.037 0.004 0.000 0.645 78 A CB -1.176 17.823 19.000 -0.002 0.000 0.813 78 A HN 0.823 nan 8.150 nan 0.000 0.454 79 S N -1.029 114.646 115.700 -0.041 0.000 2.329 79 S HA -0.146 4.324 4.470 0.000 0.000 0.215 79 S C 2.211 176.752 174.600 -0.099 0.000 1.031 79 S CA 1.519 59.682 58.200 -0.061 0.000 0.985 79 S CB -0.327 62.833 63.200 -0.066 0.000 0.917 79 S HN 0.391 nan 8.310 nan 0.000 0.441 80 K N 1.579 121.866 120.400 -0.189 0.000 2.044 80 K HA -0.031 4.289 4.320 0.000 0.000 0.210 80 K C 2.255 178.705 176.600 -0.251 0.000 1.049 80 K CA 1.599 57.659 56.287 -0.377 0.000 0.927 80 K CB -1.270 30.764 32.500 -0.776 0.000 0.713 80 K HN 0.458 nan 8.250 nan 0.000 0.443 81 A N 1.241 124.037 122.820 -0.039 0.000 1.997 81 A HA -0.237 4.083 4.320 0.000 0.000 0.221 81 A C 2.065 179.715 177.584 0.110 0.000 1.172 81 A CA 2.116 54.287 52.037 0.222 0.000 0.645 81 A CB -0.697 18.408 19.000 0.175 0.000 0.813 81 A HN 0.610 nan 8.150 nan 0.000 0.454 82 N N -0.903 117.810 118.700 0.023 0.000 2.207 82 N HA -0.135 4.605 4.740 0.000 0.000 0.182 82 N C 0.891 176.407 175.510 0.009 0.000 1.020 82 N CA 1.017 54.065 53.050 -0.003 0.000 0.858 82 N CB -0.076 38.391 38.487 -0.033 0.000 0.991 82 N HN 0.425 nan 8.380 nan 0.000 0.427 83 D N 0.829 121.228 120.400 -0.002 0.000 2.178 83 D HA -0.101 4.539 4.640 0.000 0.000 0.202 83 D C 1.751 178.090 176.300 0.065 0.000 0.974 83 D CA 0.648 54.654 54.000 0.011 0.000 0.841 83 D CB -0.082 40.699 40.800 -0.032 0.000 0.953 83 D HN 0.368 nan 8.370 nan 0.000 0.478 84 A N 1.047 123.937 122.820 0.117 0.000 1.832 84 A HA 0.174 4.494 4.320 0.000 0.000 0.214 84 A C 1.934 179.601 177.584 0.139 0.000 1.200 84 A CA 1.998 54.150 52.037 0.192 0.000 0.610 84 A CB -0.124 19.121 19.000 0.409 0.000 0.842 84 A HN 0.240 nan 8.150 nan 0.000 0.444 85 A N -2.335 120.560 122.820 0.125 0.000 2.592 85 A HA 0.490 4.810 4.320 0.000 0.000 0.290 85 A C 1.237 178.876 177.584 0.092 0.000 0.998 85 A CA 0.860 52.964 52.037 0.112 0.000 0.983 85 A CB -0.693 18.358 19.000 0.086 0.000 1.240 85 A HN 1.966 nan 8.150 nan 0.000 0.535 86 G N 0.228 109.046 108.800 0.031 0.000 2.422 86 G HA2 -0.088 3.872 3.960 0.000 0.000 0.301 86 G HA3 -0.088 3.872 3.960 0.000 0.000 0.301 86 G C -0.169 174.637 174.900 -0.155 0.000 0.981 86 G CA 1.085 46.089 45.100 -0.159 0.000 0.994 86 G HN 0.915 nan 8.290 nan 0.000 0.514 87 D N -2.663 117.708 120.400 -0.048 0.000 2.997 87 D HA 0.494 5.134 4.640 0.000 0.000 0.276 87 D C 0.890 177.193 176.300 0.005 0.000 1.141 87 D CA 1.270 55.252 54.000 -0.029 0.000 0.727 87 D CB 0.090 40.882 40.800 -0.014 0.000 1.306 87 D HN 1.382 nan 8.370 nan 0.000 0.439 88 G N 0.304 109.106 108.800 0.004 0.000 2.199 88 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 88 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 88 G C 1.140 176.052 174.900 0.021 0.000 0.982 88 G CA 1.643 46.752 45.100 0.014 0.000 0.632 88 G HN 1.128 nan 8.290 nan 0.000 0.529 89 T N -0.864 113.700 114.554 0.015 0.000 2.565 89 T HA -0.250 4.100 4.350 0.000 0.000 0.265 89 T C 2.242 176.950 174.700 0.014 0.000 1.082 89 T CA 2.935 65.045 62.100 0.017 0.000 1.173 89 T CB -1.345 67.521 68.868 -0.002 0.000 0.864 89 T HN 0.565 nan 8.240 nan 0.000 0.425 90 T N 2.147 116.704 114.554 0.005 0.000 2.580 90 T HA -0.186 4.164 4.350 0.000 0.000 0.265 90 T C 2.303 177.009 174.700 0.010 0.000 1.063 90 T CA 2.297 64.400 62.100 0.005 0.000 1.170 90 T CB -1.438 67.430 68.868 0.000 0.000 0.863 90 T HN 0.621 nan 8.240 nan 0.000 0.418 91 T N 2.416 116.976 114.554 0.010 0.000 2.620 91 T HA -0.233 4.117 4.350 0.000 0.000 0.267 91 T C 2.334 177.045 174.700 0.018 0.000 1.044 91 T CA 1.660 63.767 62.100 0.012 0.000 1.161 91 T CB -0.962 67.912 68.868 0.010 0.000 0.862 91 T HN 0.502 nan 8.240 nan 0.000 0.438 92 A N 1.545 124.381 122.820 0.028 0.000 1.869 92 A HA -0.236 4.084 4.320 0.000 0.000 0.218 92 A C 2.605 180.210 177.584 0.035 0.000 1.203 92 A CA 2.683 54.745 52.037 0.041 0.000 0.638 92 A CB -1.634 17.410 19.000 0.073 0.000 0.831 92 A HN 0.525 nan 8.150 nan 0.000 0.450 93 T N -0.163 114.409 114.554 0.029 0.000 2.653 93 T HA -0.202 4.148 4.350 0.000 0.000 0.268 93 T C 1.855 176.565 174.700 0.017 0.000 1.035 93 T CA 1.831 63.944 62.100 0.022 0.000 1.154 93 T CB -0.742 68.134 68.868 0.014 0.000 0.862 93 T HN 0.193 nan 8.240 nan 0.000 0.441 94 V N 1.563 121.485 119.914 0.014 0.000 2.250 94 V HA -0.217 3.903 4.120 0.000 0.000 0.250 94 V C 2.527 178.628 176.094 0.012 0.000 1.060 94 V CA 1.775 64.081 62.300 0.010 0.000 1.030 94 V CB -0.807 31.021 31.823 0.008 0.000 0.643 94 V HN 0.460 nan 8.190 nan 0.000 0.445 95 L N -0.278 120.954 121.223 0.015 0.000 2.042 95 L HA -0.217 4.123 4.340 0.000 0.000 0.210 95 L C 2.736 179.616 176.870 0.017 0.000 1.076 95 L CA 1.682 56.531 54.840 0.015 0.000 0.749 95 L CB -0.898 41.171 42.059 0.017 0.000 0.893 95 L HN 0.397 nan 8.230 nan 0.000 0.432 96 A N 0.093 122.926 122.820 0.022 0.000 1.841 96 A HA -0.331 3.989 4.320 0.000 0.000 0.216 96 A C 2.148 179.742 177.584 0.016 0.000 1.199 96 A CA 2.035 54.085 52.037 0.022 0.000 0.621 96 A CB -0.865 18.151 19.000 0.026 0.000 0.835 96 A HN 0.470 nan 8.150 nan 0.000 0.445 97 Q N 0.254 120.063 119.800 0.014 0.000 2.084 97 Q HA -0.272 4.068 4.340 0.000 0.000 0.215 97 Q C 1.918 177.924 176.000 0.010 0.000 1.020 97 Q CA 3.554 59.363 55.803 0.011 0.000 0.887 97 Q CB -1.032 27.712 28.738 0.009 0.000 0.975 97 Q HN 0.643 nan 8.270 nan 0.000 0.413 98 A N 0.352 123.177 122.820 0.010 0.000 1.849 98 A HA -0.200 4.120 4.320 0.000 0.000 0.217 98 A C 2.312 179.902 177.584 0.009 0.000 1.202 98 A CA 2.054 54.096 52.037 0.008 0.000 0.629 98 A CB -1.091 17.914 19.000 0.007 0.000 0.834 98 A HN 0.561 nan 8.150 nan 0.000 0.447 99 I N -0.243 120.334 120.570 0.011 0.000 2.118 99 I HA -0.329 3.841 4.170 0.000 0.000 0.241 99 I C 2.428 178.552 176.117 0.011 0.000 1.070 99 I CA 1.809 63.116 61.300 0.012 0.000 1.327 99 I CB -0.529 37.480 38.000 0.015 0.000 1.034 99 I HN 0.361 nan 8.210 nan 0.000 0.405 100 I N 0.326 120.903 120.570 0.012 0.000 2.127 100 I HA -0.320 3.850 4.170 0.000 0.000 0.241 100 I C 2.618 178.741 176.117 0.009 0.000 1.075 100 I CA 1.841 63.148 61.300 0.012 0.000 1.334 100 I CB -0.863 37.145 38.000 0.013 0.000 1.040 100 I HN 0.294 nan 8.210 nan 0.000 0.405 101 T N 0.455 115.014 114.554 0.008 0.000 2.570 101 T HA -0.233 4.117 4.350 0.000 0.000 0.266 101 T C 1.824 176.528 174.700 0.006 0.000 1.071 101 T CA 1.691 63.795 62.100 0.006 0.000 1.172 101 T CB -0.350 68.522 68.868 0.005 0.000 0.864 101 T HN 0.305 nan 8.240 nan 0.000 0.421 102 E N 0.724 120.927 120.200 0.006 0.000 2.049 102 E HA -0.111 4.239 4.350 0.000 0.000 0.198 102 E C 2.552 179.156 176.600 0.006 0.000 1.007 102 E CA 1.494 57.897 56.400 0.005 0.000 0.809 102 E CB -1.190 28.513 29.700 0.005 0.000 0.749 102 E HN 0.582 nan 8.360 nan 0.000 0.450 103 G N 1.761 110.565 108.800 0.007 0.000 2.553 103 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 103 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 103 G C 1.787 176.692 174.900 0.007 0.000 1.195 103 G CA 1.275 46.380 45.100 0.008 0.000 0.779 103 G HN 0.211 nan 8.290 nan 0.000 0.577 104 L N 0.298 121.525 121.223 0.007 0.000 2.013 104 L HA -0.161 4.179 4.340 0.000 0.000 0.212 104 L C 2.855 179.728 176.870 0.005 0.000 1.073 104 L CA 1.919 56.763 54.840 0.006 0.000 0.753 104 L CB -0.508 41.555 42.059 0.005 0.000 0.890 104 L HN 0.275 nan 8.230 nan 0.000 0.432 105 K N 0.304 120.706 120.400 0.004 0.000 2.113 105 K HA -0.235 4.085 4.320 0.000 0.000 0.208 105 K C 1.985 178.587 176.600 0.003 0.000 1.047 105 K CA 1.610 57.899 56.287 0.003 0.000 0.928 105 K CB -0.064 32.438 32.500 0.003 0.000 0.716 105 K HN 0.336 nan 8.250 nan 0.000 0.446 106 A N 0.120 122.943 122.820 0.004 0.000 2.067 106 A HA -0.001 4.319 4.320 0.000 0.000 0.217 106 A C 2.023 179.610 177.584 0.005 0.000 1.156 106 A CA 0.819 52.859 52.037 0.004 0.000 0.683 106 A CB -0.004 18.999 19.000 0.005 0.000 0.808 106 A HN 0.157 nan 8.150 nan 0.000 0.455 107 V N -0.319 119.598 119.914 0.005 0.000 2.488 107 V HA -0.129 3.991 4.120 0.000 0.000 0.246 107 V C 2.930 179.027 176.094 0.005 0.000 1.046 107 V CA 1.562 63.865 62.300 0.006 0.000 1.053 107 V CB -1.008 30.820 31.823 0.008 0.000 0.679 107 V HN 0.543 nan 8.190 nan 0.000 0.458 108 A N 0.328 123.150 122.820 0.004 0.000 2.015 108 A HA -0.008 4.312 4.320 0.000 0.000 0.219 108 A C 2.314 179.899 177.584 0.002 0.000 1.163 108 A CA 1.613 53.652 52.037 0.002 0.000 0.646 108 A CB -0.567 18.434 19.000 0.001 0.000 0.806 108 A HN 0.557 nan 8.150 nan 0.000 0.448 109 A N -1.618 121.203 122.820 0.002 0.000 2.172 109 A HA 0.345 4.665 4.320 0.000 0.000 0.216 109 A C 1.821 179.406 177.584 0.002 0.000 1.154 109 A CA 1.444 53.482 52.037 0.002 0.000 0.701 109 A CB -0.895 18.107 19.000 0.002 0.000 0.789 109 A HN 1.899 nan 8.150 nan 0.000 0.465 110 G N -2.183 106.619 108.800 0.003 0.000 2.134 110 G HA2 -0.202 3.759 3.960 0.000 0.000 0.209 110 G HA3 -0.202 3.759 3.960 0.000 0.000 0.209 110 G C 0.061 174.963 174.900 0.004 0.000 0.993 110 G CA 0.212 45.314 45.100 0.003 0.000 0.669 110 G HN 0.383 nan 8.290 nan 0.000 0.519 111 M N 0.136 119.739 119.600 0.005 0.000 2.359 111 M HA 0.351 4.831 4.480 0.000 0.000 0.322 111 M C 0.619 176.924 176.300 0.007 0.000 1.166 111 M CA -0.829 54.474 55.300 0.005 0.000 1.067 111 M CB 0.818 33.421 32.600 0.005 0.000 1.523 111 M HN 0.188 nan 8.290 nan 0.000 0.467 112 N N 1.813 120.517 118.700 0.007 0.000 2.431 112 N HA 0.133 4.873 4.740 0.000 0.000 0.265 112 N C -2.270 173.245 175.510 0.009 0.000 1.184 112 N CA -1.246 51.809 53.050 0.009 0.000 0.943 112 N CB 0.894 39.386 38.487 0.008 0.000 1.080 112 N HN 0.202 nan 8.380 nan 0.000 0.477 113 P HA -0.148 nan 4.420 nan 0.000 0.215 113 P C 1.313 178.620 177.300 0.011 0.000 1.153 113 P CA 1.001 64.107 63.100 0.011 0.000 0.853 113 P CB 0.084 31.791 31.700 0.013 0.000 0.788 114 M N -0.352 119.255 119.600 0.012 0.000 2.202 114 M HA -0.167 4.313 4.480 0.000 0.000 0.262 114 M C 1.191 177.497 176.300 0.010 0.000 1.063 114 M CA 1.810 57.117 55.300 0.011 0.000 1.097 114 M CB -1.049 31.558 32.600 0.012 0.000 1.382 114 M HN -0.181 nan 8.290 nan 0.000 0.413 115 D N -0.666 119.740 120.400 0.009 0.000 2.162 115 D HA -0.050 4.590 4.640 0.000 0.000 0.203 115 D C 2.096 178.401 176.300 0.008 0.000 0.967 115 D CA 1.019 55.024 54.000 0.008 0.000 0.840 115 D CB -0.208 40.596 40.800 0.007 0.000 0.972 115 D HN 0.378 nan 8.370 nan 0.000 0.482 116 L N 1.012 122.241 121.223 0.009 0.000 2.013 116 L HA -0.228 4.112 4.340 0.000 0.000 0.212 116 L C 2.582 179.458 176.870 0.010 0.000 1.073 116 L CA 1.327 56.172 54.840 0.009 0.000 0.753 116 L CB -0.445 41.620 42.059 0.009 0.000 0.890 116 L HN 0.012 nan 8.230 nan 0.000 0.432 117 K N 0.385 120.791 120.400 0.011 0.000 1.987 117 K HA -0.227 4.093 4.320 0.000 0.000 0.216 117 K C 2.298 178.905 176.600 0.011 0.000 1.051 117 K CA 1.650 57.944 56.287 0.012 0.000 0.942 117 K CB -0.075 32.432 32.500 0.013 0.000 0.722 117 K HN 0.176 nan 8.250 nan 0.000 0.444 118 R N -0.336 120.171 120.500 0.010 0.000 2.094 118 R HA -0.151 4.189 4.340 0.000 0.000 0.239 118 R C 2.556 178.861 176.300 0.008 0.000 1.137 118 R CA 1.578 57.684 56.100 0.009 0.000 0.943 118 R CB -1.019 29.286 30.300 0.009 0.000 0.850 118 R HN 0.481 nan 8.270 nan 0.000 0.433 119 G N 1.646 110.450 108.800 0.008 0.000 2.505 119 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 119 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 119 G C 1.509 176.414 174.900 0.007 0.000 1.145 119 G CA 1.043 46.147 45.100 0.007 0.000 0.761 119 G HN 0.210 nan 8.290 nan 0.000 0.571 120 I N 0.688 121.263 120.570 0.008 0.000 2.163 120 I HA -0.125 4.045 4.170 0.000 0.000 0.240 120 I C 2.446 178.568 176.117 0.008 0.000 1.081 120 I CA 1.283 62.588 61.300 0.009 0.000 1.353 120 I CB -0.360 37.647 38.000 0.011 0.000 1.054 120 I HN 0.085 nan 8.210 nan 0.000 0.407 121 D N 1.228 121.634 120.400 0.010 0.000 2.127 121 D HA -0.279 4.361 4.640 0.000 0.000 0.190 121 D C 2.009 178.313 176.300 0.006 0.000 1.000 121 D CA 1.715 55.721 54.000 0.009 0.000 0.839 121 D CB -0.311 40.496 40.800 0.011 0.000 0.955 121 D HN 0.314 nan 8.370 nan 0.000 0.446 122 K N 0.960 121.363 120.400 0.006 0.000 1.987 122 K HA -0.208 4.112 4.320 0.000 0.000 0.216 122 K C 2.205 178.807 176.600 0.003 0.000 1.051 122 K CA 1.819 58.109 56.287 0.004 0.000 0.942 122 K CB -0.289 32.214 32.500 0.005 0.000 0.722 122 K HN 0.028 nan 8.250 nan 0.000 0.444 123 A N 0.580 123.402 122.820 0.003 0.000 1.954 123 A HA -0.226 4.094 4.320 0.000 0.000 0.222 123 A C 2.288 179.872 177.584 0.000 0.000 1.199 123 A CA 2.350 54.388 52.037 0.003 0.000 0.657 123 A CB -0.968 18.034 19.000 0.004 0.000 0.823 123 A HN 0.265 nan 8.150 nan 0.000 0.463 124 V N -0.843 119.071 119.914 -0.000 0.000 2.283 124 V HA -0.202 3.918 4.120 0.000 0.000 0.243 124 V C 2.705 178.794 176.094 -0.009 0.000 1.039 124 V CA 2.391 64.688 62.300 -0.005 0.000 1.016 124 V CB -1.303 30.517 31.823 -0.005 0.000 0.650 124 V HN 0.630 nan 8.190 nan 0.000 0.449 125 T N 0.652 115.202 114.554 -0.006 0.000 2.721 125 T HA -0.259 4.091 4.350 0.000 0.000 0.268 125 T C 1.999 176.695 174.700 -0.007 0.000 1.038 125 T CA 1.791 63.887 62.100 -0.007 0.000 1.145 125 T CB -0.470 68.396 68.868 -0.003 0.000 0.858 125 T HN 0.579 nan 8.240 nan 0.000 0.459 126 A N 1.639 124.457 122.820 -0.004 0.000 1.845 126 A HA 0.179 4.499 4.320 0.000 0.000 0.215 126 A C 2.735 180.316 177.584 -0.004 0.000 1.195 126 A CA 1.878 53.914 52.037 -0.003 0.000 0.616 126 A CB -1.359 17.641 19.000 -0.000 0.000 0.832 126 A HN 0.515 nan 8.150 nan 0.000 0.443 127 A N -0.596 122.221 122.820 -0.005 0.000 1.997 127 A HA -0.074 4.246 4.320 0.000 0.000 0.221 127 A C 2.209 179.786 177.584 -0.011 0.000 1.172 127 A CA 2.067 54.101 52.037 -0.006 0.000 0.645 127 A CB -0.971 18.024 19.000 -0.007 0.000 0.813 127 A HN 0.449 nan 8.150 nan 0.000 0.454 128 V N 0.021 119.926 119.914 -0.015 0.000 2.307 128 V HA -0.196 3.924 4.120 0.000 0.000 0.245 128 V C 2.536 178.621 176.094 -0.015 0.000 1.045 128 V CA 1.985 64.272 62.300 -0.021 0.000 1.024 128 V CB -0.752 31.054 31.823 -0.028 0.000 0.651 128 V HN 0.509 nan 8.190 nan 0.000 0.449 129 E N -0.007 120.187 120.200 -0.010 0.000 2.058 129 E HA -0.221 4.129 4.350 0.000 0.000 0.194 129 E C 2.241 178.838 176.600 -0.005 0.000 0.997 129 E CA 1.131 57.527 56.400 -0.007 0.000 0.801 129 E CB -0.434 29.264 29.700 -0.004 0.000 0.746 129 E HN 0.566 nan 8.360 nan 0.000 0.450 130 E N 0.777 120.975 120.200 -0.003 0.000 2.086 130 E HA -0.206 4.144 4.350 0.000 0.000 0.205 130 E C 2.406 179.005 176.600 -0.001 0.000 1.027 130 E CA 0.967 57.367 56.400 -0.001 0.000 0.830 130 E CB -0.497 29.203 29.700 0.001 0.000 0.751 130 E HN 0.319 nan 8.360 nan 0.000 0.456 131 L N 0.468 121.688 121.223 -0.004 0.000 1.994 131 L HA -0.189 4.151 4.340 0.000 0.000 0.208 131 L C 2.513 179.381 176.870 -0.004 0.000 1.071 131 L CA 1.434 56.271 54.840 -0.005 0.000 0.745 131 L CB -0.648 41.404 42.059 -0.011 0.000 0.892 131 L HN 0.072 nan 8.230 nan 0.000 0.431 132 K N 0.382 120.778 120.400 -0.007 0.000 2.228 132 K HA -0.224 4.096 4.320 0.000 0.000 0.205 132 K C 2.178 178.777 176.600 -0.001 0.000 1.045 132 K CA 1.431 57.715 56.287 -0.005 0.000 0.931 132 K CB -0.341 32.155 32.500 -0.007 0.000 0.727 132 K HN 0.372 nan 8.250 nan 0.000 0.458 133 A N 1.194 124.014 122.820 0.000 0.000 1.832 133 A HA -0.144 4.176 4.320 0.000 0.000 0.214 133 A C 1.986 179.573 177.584 0.004 0.000 1.200 133 A CA 1.324 53.362 52.037 0.003 0.000 0.610 133 A CB -0.535 18.467 19.000 0.003 0.000 0.842 133 A HN 0.110 nan 8.150 nan 0.000 0.444 134 L N 0.491 121.717 121.223 0.006 0.000 2.275 134 L HA 0.018 4.358 4.340 0.000 0.000 0.215 134 L C 1.672 178.547 176.870 0.007 0.000 1.119 134 L CA 0.988 55.833 54.840 0.008 0.000 0.790 134 L CB -1.040 41.026 42.059 0.011 0.000 0.919 134 L HN 0.300 nan 8.230 nan 0.000 0.443 135 S N 0.166 115.869 115.700 0.004 0.000 2.563 135 S HA 0.271 4.741 4.470 0.000 0.000 0.294 135 S C -0.218 174.385 174.600 0.005 0.000 1.279 135 S CA -0.348 57.854 58.200 0.004 0.000 1.069 135 S CB 0.064 63.265 63.200 0.001 0.000 0.828 135 S HN 0.153 nan 8.310 nan 0.000 0.497 136 V N 3.492 123.409 119.914 0.006 0.000 2.789 136 V HA 0.702 4.822 4.120 0.000 0.000 0.311 136 V C -2.905 173.192 176.094 0.006 0.000 1.073 136 V CA -2.794 59.510 62.300 0.006 0.000 0.921 136 V CB 1.237 33.064 31.823 0.008 0.000 1.009 136 V HN 0.659 nan 8.190 nan 0.000 0.426 137 P HA 0.086 nan 4.420 nan 0.000 0.258 137 P C -0.420 176.884 177.300 0.006 0.000 1.172 137 P CA 0.274 63.377 63.100 0.005 0.000 0.762 137 P CB 0.109 31.812 31.700 0.005 0.000 0.764 138 C N 4.292 123.595 119.300 0.006 0.000 2.223 138 C HA 0.452 4.912 4.460 0.000 0.000 0.324 138 C C 1.440 176.433 174.990 0.005 0.000 1.196 138 C CA 0.553 59.574 59.018 0.006 0.000 1.628 138 C CB -1.241 26.503 27.740 0.007 0.000 2.229 138 C HN 0.735 nan 8.230 nan 0.000 0.486 139 S N 2.510 118.213 115.700 0.004 0.000 2.882 139 S HA 0.165 4.636 4.470 0.000 0.000 0.258 139 S C -0.067 174.535 174.600 0.003 0.000 1.081 139 S CA 0.100 58.302 58.200 0.004 0.000 0.886 139 S CB -0.561 62.641 63.200 0.003 0.000 0.855 139 S HN 0.834 nan 8.310 nan 0.000 0.467 140 D N 2.008 122.410 120.400 0.003 0.000 2.362 140 D HA 0.437 5.077 4.640 0.000 0.000 0.242 140 D C 0.854 177.156 176.300 0.002 0.000 1.132 140 D CA -0.137 53.864 54.000 0.003 0.000 0.907 140 D CB 0.746 41.548 40.800 0.003 0.000 1.195 140 D HN -0.002 nan 8.370 nan 0.000 0.429 141 S N 0.439 116.140 115.700 0.002 0.000 2.383 141 S HA -0.229 4.241 4.470 0.000 0.000 0.229 141 S C 1.598 176.199 174.600 0.002 0.000 1.030 141 S CA 1.193 59.394 58.200 0.002 0.000 1.002 141 S CB -0.360 62.840 63.200 0.001 0.000 0.829 141 S HN 0.636 nan 8.310 nan 0.000 0.467 142 K N 1.418 121.820 120.400 0.002 0.000 2.009 142 K HA -0.148 4.172 4.320 0.000 0.000 0.210 142 K C 2.256 178.857 176.600 0.002 0.000 1.049 142 K CA 1.425 57.713 56.287 0.002 0.000 0.929 142 K CB -0.434 32.067 32.500 0.002 0.000 0.714 142 K HN 0.295 nan 8.250 nan 0.000 0.440 143 A N 1.492 124.314 122.820 0.003 0.000 1.908 143 A HA -0.158 4.162 4.320 0.000 0.000 0.218 143 A C 2.142 179.729 177.584 0.005 0.000 1.181 143 A CA 1.700 53.739 52.037 0.004 0.000 0.627 143 A CB -0.658 18.345 19.000 0.005 0.000 0.818 143 A HN 0.413 nan 8.150 nan 0.000 0.445 144 I N -0.382 120.191 120.570 0.005 0.000 2.264 144 I HA -0.297 3.873 4.170 0.000 0.000 0.248 144 I C 2.817 178.938 176.117 0.006 0.000 1.111 144 I CA 1.113 62.417 61.300 0.006 0.000 1.382 144 I CB -0.280 37.723 38.000 0.005 0.000 1.060 144 I HN 0.390 nan 8.210 nan 0.000 0.418 145 A N -0.215 122.608 122.820 0.004 0.000 2.067 145 A HA -0.156 4.164 4.320 0.000 0.000 0.217 145 A C 2.208 179.794 177.584 0.003 0.000 1.156 145 A CA 0.872 52.912 52.037 0.004 0.000 0.683 145 A CB -0.323 18.678 19.000 0.002 0.000 0.808 145 A HN 0.429 nan 8.150 nan 0.000 0.455 146 Q N -0.300 119.502 119.800 0.003 0.000 2.119 146 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 146 Q C 2.201 178.203 176.000 0.003 0.000 0.972 146 Q CA 1.866 57.670 55.803 0.001 0.000 0.847 146 Q CB -0.346 28.393 28.738 0.001 0.000 0.903 146 Q HN 0.737 nan 8.270 nan 0.000 0.433 147 V N -2.926 116.992 119.914 0.006 0.000 2.488 147 V HA 0.055 4.175 4.120 0.000 0.000 0.246 147 V C 1.951 178.052 176.094 0.012 0.000 1.046 147 V CA 1.713 64.019 62.300 0.009 0.000 1.053 147 V CB -1.228 30.602 31.823 0.013 0.000 0.679 147 V HN 0.278 nan 8.190 nan 0.000 0.458 148 G N 0.820 109.628 108.800 0.013 0.000 2.511 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 148 G C 1.571 176.478 174.900 0.011 0.000 1.218 148 G CA 1.911 47.020 45.100 0.016 0.000 0.788 148 G HN 0.478 nan 8.290 nan 0.000 0.560 149 T N 1.093 115.651 114.554 0.006 0.000 2.665 149 T HA -0.209 4.141 4.350 0.000 0.000 0.268 149 T C 2.308 177.007 174.700 -0.001 0.000 1.035 149 T CA 1.448 63.549 62.100 0.002 0.000 1.151 149 T CB -0.229 68.638 68.868 -0.002 0.000 0.862 149 T HN 0.158 nan 8.240 nan 0.000 0.438 150 I N 0.646 121.216 120.570 -0.001 0.000 2.361 150 I HA -0.103 4.067 4.170 0.000 0.000 0.251 150 I C 2.571 178.688 176.117 -0.001 0.000 1.133 150 I CA 1.078 62.376 61.300 -0.004 0.000 1.413 150 I CB -0.421 37.577 38.000 -0.004 0.000 1.073 150 I HN 0.137 nan 8.210 nan 0.000 0.424 151 S N 0.467 116.170 115.700 0.005 0.000 2.355 151 S HA 0.036 4.506 4.470 0.000 0.000 0.222 151 S C 1.666 176.269 174.600 0.004 0.000 1.031 151 S CA 0.685 58.890 58.200 0.007 0.000 0.993 151 S CB -0.493 62.717 63.200 0.018 0.000 0.859 151 S HN 0.469 nan 8.310 nan 0.000 0.453 152 A N 1.860 124.683 122.820 0.006 0.000 3.051 152 A HA 0.313 4.633 4.320 0.000 0.000 0.257 152 A C 0.495 178.078 177.584 -0.001 0.000 1.785 152 A CA -0.083 51.957 52.037 0.004 0.000 1.420 152 A CB -1.770 17.234 19.000 0.008 0.000 1.063 152 A HN 0.777 nan 8.150 nan 0.000 0.630 153 N N 0.974 119.672 118.700 -0.003 0.000 2.712 153 N HA -0.257 4.483 4.740 0.000 0.000 0.263 153 N C -0.007 175.498 175.510 -0.008 0.000 0.954 153 N CA 0.553 53.599 53.050 -0.007 0.000 0.812 153 N CB -0.594 37.889 38.487 -0.007 0.000 0.912 153 N HN 0.656 nan 8.380 nan 0.000 0.551 154 S N -0.679 115.016 115.700 -0.009 0.000 3.787 154 S HA -0.189 4.281 4.470 0.000 0.000 0.321 154 S C -0.650 173.944 174.600 -0.009 0.000 1.119 154 S CA 0.756 58.949 58.200 -0.012 0.000 0.918 154 S CB -0.825 62.365 63.200 -0.017 0.000 0.913 154 S HN 0.697 nan 8.310 nan 0.000 0.506 155 D N 0.840 121.237 120.400 -0.005 0.000 2.454 155 D HA 0.308 4.948 4.640 0.000 0.000 0.225 155 D C 1.082 177.380 176.300 -0.002 0.000 1.081 155 D CA -0.473 53.524 54.000 -0.004 0.000 0.864 155 D CB 0.712 41.511 40.800 -0.002 0.000 1.040 155 D HN 0.442 nan 8.370 nan 0.000 0.517 156 E N 1.174 121.371 120.200 -0.004 0.000 2.058 156 E HA -0.172 4.178 4.350 0.000 0.000 0.194 156 E C 1.573 178.172 176.600 -0.001 0.000 0.997 156 E CA 1.441 57.839 56.400 -0.003 0.000 0.801 156 E CB 0.093 29.790 29.700 -0.005 0.000 0.746 156 E HN 0.465 nan 8.360 nan 0.000 0.450 157 T N 1.074 115.627 114.554 -0.001 0.000 2.714 157 T HA -0.201 4.149 4.350 0.000 0.000 0.268 157 T C 2.003 176.704 174.700 0.002 0.000 1.036 157 T CA 1.446 63.546 62.100 0.000 0.000 1.148 157 T CB -0.324 68.544 68.868 0.000 0.000 0.856 157 T HN -0.007 nan 8.240 nan 0.000 0.462 158 V N 1.299 121.215 119.914 0.004 0.000 2.232 158 V HA -0.012 4.108 4.120 0.000 0.000 0.239 158 V C 2.939 179.037 176.094 0.007 0.000 1.040 158 V CA 1.903 64.207 62.300 0.007 0.000 0.996 158 V CB -1.561 30.267 31.823 0.008 0.000 0.638 158 V HN 0.528 nan 8.190 nan 0.000 0.453 159 G N 0.401 109.205 108.800 0.007 0.000 2.505 159 G HA2 -0.410 3.550 3.960 0.000 0.000 0.220 159 G HA3 -0.410 3.550 3.960 0.000 0.000 0.220 159 G C 1.551 176.454 174.900 0.005 0.000 1.145 159 G CA 1.682 46.786 45.100 0.007 0.000 0.761 159 G HN 0.493 nan 8.290 nan 0.000 0.571 160 K N 0.321 120.723 120.400 0.003 0.000 1.987 160 K HA -0.082 4.238 4.320 0.000 0.000 0.216 160 K C 2.324 178.925 176.600 0.002 0.000 1.051 160 K CA 1.421 57.709 56.287 0.002 0.000 0.942 160 K CB -1.015 31.485 32.500 0.001 0.000 0.722 160 K HN 0.222 nan 8.250 nan 0.000 0.444 161 L N 0.955 122.180 121.223 0.003 0.000 1.970 161 L HA -0.090 4.250 4.340 0.000 0.000 0.212 161 L C 2.317 179.189 176.870 0.003 0.000 1.071 161 L CA 1.816 56.658 54.840 0.003 0.000 0.751 161 L CB -0.640 41.421 42.059 0.004 0.000 0.889 161 L HN 0.390 nan 8.230 nan 0.000 0.432 162 I N -0.672 119.902 120.570 0.006 0.000 2.118 162 I HA -0.399 3.771 4.170 0.000 0.000 0.241 162 I C 2.612 178.731 176.117 0.003 0.000 1.070 162 I CA 1.427 62.731 61.300 0.006 0.000 1.327 162 I CB -0.840 37.166 38.000 0.010 0.000 1.034 162 I HN 0.397 nan 8.210 nan 0.000 0.405 163 A N 0.646 123.468 122.820 0.004 0.000 1.903 163 A HA -0.298 4.022 4.320 0.000 0.000 0.219 163 A C 2.198 179.782 177.584 0.001 0.000 1.191 163 A CA 2.297 54.336 52.037 0.002 0.000 0.638 163 A CB -0.786 18.216 19.000 0.002 0.000 0.823 163 A HN 0.540 nan 8.150 nan 0.000 0.451 164 E N -0.429 119.771 120.200 0.001 0.000 2.017 164 E HA -0.126 4.224 4.350 0.000 0.000 0.193 164 E C 2.456 179.055 176.600 -0.001 0.000 0.997 164 E CA 0.964 57.364 56.400 -0.000 0.000 0.804 164 E CB -0.431 29.269 29.700 -0.000 0.000 0.757 164 E HN 0.612 nan 8.360 nan 0.000 0.448 165 A N 1.915 124.734 122.820 -0.001 0.000 1.859 165 A HA -0.297 4.023 4.320 0.000 0.000 0.218 165 A C 2.307 179.889 177.584 -0.003 0.000 1.209 165 A CA 2.374 54.410 52.037 -0.002 0.000 0.639 165 A CB -0.851 18.148 19.000 -0.002 0.000 0.835 165 A HN 0.183 nan 8.150 nan 0.000 0.450 166 M N -1.130 118.468 119.600 -0.003 0.000 2.089 166 M HA -0.242 4.238 4.480 0.000 0.000 0.257 166 M C 1.899 178.197 176.300 -0.003 0.000 1.071 166 M CA 2.268 57.566 55.300 -0.003 0.000 1.096 166 M CB -0.875 31.723 32.600 -0.002 0.000 1.330 166 M HN 0.584 nan 8.290 nan 0.000 0.403 167 D N -0.065 120.334 120.400 -0.002 0.000 2.351 167 D HA -0.124 4.516 4.640 0.000 0.000 0.216 167 D C 1.716 178.015 176.300 -0.002 0.000 0.968 167 D CA 1.163 55.162 54.000 -0.002 0.000 0.899 167 D CB 0.308 41.107 40.800 -0.001 0.000 0.907 167 D HN 0.105 nan 8.370 nan 0.000 0.514 168 K N -0.686 119.712 120.400 -0.003 0.000 2.253 168 K HA 0.100 4.420 4.320 0.000 0.000 0.225 168 K C 1.971 178.569 176.600 -0.004 0.000 1.037 168 K CA 1.007 57.291 56.287 -0.004 0.000 0.928 168 K CB -0.668 31.829 32.500 -0.004 0.000 1.057 168 K HN -0.019 nan 8.250 nan 0.000 0.462 169 V N -1.006 118.906 119.914 -0.004 0.000 2.736 169 V HA -0.027 4.093 4.120 0.000 0.000 0.262 169 V C 1.138 177.230 176.094 -0.003 0.000 1.114 169 V CA 1.576 63.874 62.300 -0.004 0.000 1.133 169 V CB -1.855 29.965 31.823 -0.004 0.000 0.703 169 V HN 0.526 nan 8.190 nan 0.000 0.495 170 G N 0.245 109.043 108.800 -0.003 0.000 2.482 170 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 170 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 170 G C 0.205 175.104 174.900 -0.003 0.000 1.271 170 G CA 0.209 45.308 45.100 -0.003 0.000 0.944 170 G HN 0.400 nan 8.290 nan 0.000 0.568 171 K N 0.411 120.810 120.400 -0.002 0.000 2.242 171 K HA 0.197 4.518 4.320 0.000 0.000 0.200 171 K C 1.712 178.311 176.600 -0.002 0.000 1.050 171 K CA 1.232 57.518 56.287 -0.002 0.000 0.981 171 K CB 0.339 32.839 32.500 -0.000 0.000 0.795 171 K HN 0.515 nan 8.250 nan 0.000 0.477 172 E N 0.949 121.149 120.200 -0.001 0.000 2.501 172 E HA 0.087 4.437 4.350 0.000 0.000 0.200 172 E C 0.311 176.911 176.600 -0.000 0.000 1.016 172 E CA -0.451 55.949 56.400 0.000 0.000 0.921 172 E CB 0.966 30.668 29.700 0.003 0.000 1.034 172 E HN 0.189 nan 8.360 nan 0.000 0.468 173 G N 1.055 109.854 108.800 -0.002 0.000 2.483 173 G HA2 0.274 4.234 3.960 0.000 0.000 0.248 173 G HA3 0.274 4.234 3.960 0.000 0.000 0.248 173 G C 0.115 175.013 174.900 -0.004 0.000 1.248 173 G CA -0.395 44.704 45.100 -0.002 0.000 0.838 173 G HN -0.043 nan 8.290 nan 0.000 0.566 174 V N 2.016 121.930 119.914 -0.001 0.000 2.644 174 V HA 0.505 4.625 4.120 0.000 0.000 0.295 174 V C 0.291 176.381 176.094 -0.007 0.000 1.053 174 V CA -0.338 61.959 62.300 -0.004 0.000 0.987 174 V CB 1.363 33.188 31.823 0.005 0.000 1.006 174 V HN 0.551 nan 8.190 nan 0.000 0.472 175 I N 3.368 123.928 120.570 -0.016 0.000 2.534 175 I HA 0.569 4.739 4.170 0.000 0.000 0.288 175 I C -0.329 175.777 176.117 -0.019 0.000 1.077 175 I CA -0.290 61.001 61.300 -0.016 0.000 1.051 175 I CB 2.426 40.414 38.000 -0.021 0.000 1.234 175 I HN 0.775 nan 8.210 nan 0.000 0.425 176 T N 2.207 116.757 114.554 -0.006 0.000 2.903 176 T HA 0.675 5.025 4.350 0.000 0.000 0.299 176 T C -1.083 173.622 174.700 0.008 0.000 1.093 176 T CA -0.879 61.221 62.100 0.000 0.000 1.002 176 T CB 2.347 71.219 68.868 0.006 0.000 1.127 176 T HN 0.312 nan 8.240 nan 0.000 0.488 177 V N 1.244 121.167 119.914 0.015 0.000 2.495 177 V HA 0.707 4.827 4.120 0.000 0.000 0.298 177 V C -1.070 175.035 176.094 0.018 0.000 1.031 177 V CA -0.358 61.953 62.300 0.019 0.000 0.871 177 V CB 1.318 33.157 31.823 0.027 0.000 0.988 177 V HN 1.066 nan 8.190 nan 0.000 0.432 178 E N 3.690 123.899 120.200 0.015 0.000 2.392 178 E HA 0.448 4.798 4.350 0.000 0.000 0.269 178 E C -1.563 175.044 176.600 0.012 0.000 0.924 178 E CA -0.997 55.411 56.400 0.014 0.000 0.784 178 E CB 1.587 31.295 29.700 0.012 0.000 1.292 178 E HN 0.654 nan 8.360 nan 0.000 0.447 179 D N 1.335 121.741 120.400 0.011 0.000 2.417 179 D HA 0.151 4.791 4.640 0.000 0.000 0.250 179 D C 0.196 176.501 176.300 0.008 0.000 1.166 179 D CA 0.281 54.287 54.000 0.010 0.000 0.881 179 D CB 1.122 41.928 40.800 0.009 0.000 1.164 179 D HN 0.493 nan 8.370 nan 0.000 0.467 180 G N 0.708 109.512 108.800 0.007 0.000 2.580 180 G HA2 0.260 4.220 3.960 0.000 0.000 0.278 180 G HA3 0.260 4.220 3.960 0.000 0.000 0.278 180 G C 1.169 176.072 174.900 0.005 0.000 1.212 180 G CA -0.098 45.005 45.100 0.006 0.000 0.939 180 G HN 0.432 nan 8.290 nan 0.000 0.513 181 T N -1.314 113.243 114.554 0.004 0.000 2.755 181 T HA 0.196 4.546 4.350 0.000 0.000 0.251 181 T C 1.806 176.508 174.700 0.003 0.000 1.044 181 T CA 1.047 63.149 62.100 0.004 0.000 1.154 181 T CB -0.792 68.078 68.868 0.003 0.000 0.866 181 T HN 0.737 nan 8.240 nan 0.000 0.416 182 G N 0.851 109.652 108.800 0.002 0.000 2.481 182 G HA2 0.438 4.398 3.960 0.000 0.000 0.251 182 G HA3 0.438 4.398 3.960 0.000 0.000 0.251 182 G C 0.567 175.468 174.900 0.002 0.000 1.492 182 G CA -0.223 44.878 45.100 0.002 0.000 1.060 182 G HN 0.472 nan 8.290 nan 0.000 0.553 183 L N -0.736 120.488 121.223 0.001 0.000 2.731 183 L HA 0.232 4.572 4.340 0.000 0.000 0.240 183 L C 0.409 177.280 176.870 0.001 0.000 1.120 183 L CA 0.005 54.846 54.840 0.001 0.000 0.913 183 L CB 0.150 42.209 42.059 0.001 0.000 1.213 183 L HN 0.300 nan 8.230 nan 0.000 0.515 184 Q N 0.444 120.245 119.800 0.001 0.000 2.259 184 Q HA 0.241 4.581 4.340 0.000 0.000 0.246 184 Q C -0.643 175.359 176.000 0.002 0.000 0.920 184 Q CA -0.250 55.554 55.803 0.001 0.000 0.895 184 Q CB 0.942 29.680 28.738 0.000 0.000 1.220 184 Q HN -0.024 nan 8.270 nan 0.000 0.439 185 D N 1.527 121.928 120.400 0.002 0.000 2.341 185 D HA 0.128 4.768 4.640 0.000 0.000 0.245 185 D C -0.512 175.790 176.300 0.003 0.000 1.106 185 D CA 0.071 54.073 54.000 0.003 0.000 0.905 185 D CB 1.039 41.841 40.800 0.004 0.000 1.202 185 D HN 0.487 nan 8.370 nan 0.000 0.426 186 E N 1.130 121.332 120.200 0.003 0.000 2.308 186 E HA 0.358 4.708 4.350 0.000 0.000 0.275 186 E C -1.776 174.826 176.600 0.002 0.000 0.890 186 E CA -0.831 55.571 56.400 0.002 0.000 0.754 186 E CB 1.801 31.502 29.700 0.002 0.000 1.207 186 E HN 0.119 nan 8.360 nan 0.000 0.426 187 L N 3.981 125.205 121.223 0.001 0.000 2.305 187 L HA 0.517 4.857 4.340 0.000 0.000 0.284 187 L C -1.604 175.265 176.870 -0.000 0.000 1.013 187 L CA -0.229 54.612 54.840 0.001 0.000 0.819 187 L CB 1.358 43.417 42.059 0.001 0.000 1.227 187 L HN 0.432 nan 8.230 nan 0.000 0.417 188 D N 4.284 124.684 120.400 -0.000 0.000 2.362 188 D HA 0.561 5.201 4.640 0.000 0.000 0.247 188 D C -0.963 175.336 176.300 -0.002 0.000 1.050 188 D CA -0.038 53.961 54.000 -0.001 0.000 0.839 188 D CB 2.464 43.263 40.800 -0.001 0.000 1.283 188 D HN 0.264 nan 8.370 nan 0.000 0.477 189 V N 2.121 122.032 119.914 -0.004 0.000 2.443 189 V HA 0.259 4.379 4.120 0.000 0.000 0.293 189 V C 0.108 176.197 176.094 -0.008 0.000 1.021 189 V CA -0.885 61.411 62.300 -0.005 0.000 0.848 189 V CB 1.890 33.710 31.823 -0.006 0.000 0.998 189 V HN 0.307 nan 8.190 nan 0.000 0.424 190 V N 4.488 124.398 119.914 -0.007 0.000 2.614 190 V HA 0.334 4.454 4.120 0.000 0.000 0.291 190 V C 0.229 176.315 176.094 -0.015 0.000 1.049 190 V CA -0.337 61.956 62.300 -0.012 0.000 1.038 190 V CB 1.280 33.098 31.823 -0.009 0.000 0.980 190 V HN 0.779 nan 8.190 nan 0.000 0.481 191 E N 2.879 123.067 120.200 -0.021 0.000 2.171 191 E HA 0.600 4.950 4.350 0.000 0.000 0.271 191 E C 0.569 177.150 176.600 -0.031 0.000 0.916 191 E CA 0.632 57.019 56.400 -0.023 0.000 0.774 191 E CB 1.701 31.387 29.700 -0.022 0.000 1.128 191 E HN 0.958 nan 8.360 nan 0.000 0.403 192 G N 2.448 111.231 108.800 -0.029 0.000 2.525 192 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 192 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 192 G C -0.286 174.588 174.900 -0.044 0.000 1.238 192 G CA 0.122 45.200 45.100 -0.036 0.000 0.926 192 G HN 0.467 nan 8.290 nan 0.000 0.574 193 M N 1.253 120.815 119.600 -0.064 0.000 2.264 193 M HA 0.728 5.208 4.480 0.000 0.000 0.352 193 M C -0.229 175.983 176.300 -0.147 0.000 1.173 193 M CA -0.109 55.139 55.300 -0.087 0.000 1.075 193 M CB 1.197 33.743 32.600 -0.090 0.000 1.621 193 M HN 1.009 nan 8.290 nan 0.000 0.457 194 Q N 4.114 123.821 119.800 -0.156 0.000 2.617 194 Q HA 0.481 4.821 4.340 0.000 0.000 0.270 194 Q C -2.203 173.744 176.000 -0.089 0.000 0.967 194 Q CA -0.664 55.003 55.803 -0.226 0.000 0.887 194 Q CB 1.292 29.957 28.738 -0.122 0.000 1.516 194 Q HN 0.721 nan 8.270 nan 0.000 0.395 195 F N 0.268 120.219 119.950 0.002 0.000 2.849 195 F HA 0.578 5.105 4.527 0.000 0.000 0.341 195 F C -0.648 175.155 175.800 0.005 0.000 1.185 195 F CA -1.328 56.677 58.000 0.007 0.000 1.007 195 F CB 0.166 39.173 39.000 0.012 0.000 1.454 195 F HN 0.429 nan 8.300 nan 0.000 0.518 196 D N -0.189 120.444 120.400 0.388 0.000 2.943 196 D HA 0.408 5.048 4.640 0.000 0.000 0.249 196 D C -0.036 176.311 176.300 0.078 0.000 1.231 196 D CA 0.041 54.153 54.000 0.185 0.000 0.979 196 D CB -0.112 40.736 40.800 0.080 0.000 1.053 196 D HN 0.925 nan 8.370 nan 0.000 0.504 197 R N -0.081 120.544 120.500 0.207 0.000 2.538 197 R HA 0.694 5.034 4.340 0.000 0.000 0.292 197 R C 0.081 176.496 176.300 0.191 0.000 1.008 197 R CA -0.440 55.705 56.100 0.075 0.000 0.896 197 R CB 1.013 31.195 30.300 -0.197 0.000 1.187 197 R HN 0.359 nan 8.270 nan 0.000 0.440 198 G N 0.647 109.519 108.800 0.120 0.000 2.531 198 G HA2 0.540 4.500 3.960 0.000 0.000 0.313 198 G HA3 0.540 4.500 3.960 0.000 0.000 0.313 198 G C -0.310 174.723 174.900 0.222 0.000 1.238 198 G CA -0.384 44.783 45.100 0.112 0.000 0.994 198 G HN 0.975 nan 8.290 nan 0.000 0.493 199 Y N -0.284 120.060 120.300 0.073 0.000 2.319 199 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 199 Y C 0.512 176.452 175.900 0.066 0.000 1.133 199 Y CA -2.108 56.035 58.100 0.072 0.000 1.265 199 Y CB 0.646 39.148 38.460 0.069 0.000 1.218 199 Y HN 0.117 nan 8.280 nan 0.000 0.508 200 L N 2.526 123.850 121.223 0.168 0.000 2.375 200 L HA 0.069 4.409 4.340 0.000 0.000 0.215 200 L C 1.221 178.074 176.870 -0.028 0.000 1.108 200 L CA 1.083 55.961 54.840 0.064 0.000 0.830 200 L CB -0.729 41.364 42.059 0.058 0.000 0.959 200 L HN 0.744 nan 8.230 nan 0.000 0.457 201 S N -0.307 115.335 115.700 -0.098 0.000 3.158 201 S HA 0.304 4.774 4.470 0.000 0.000 0.215 201 S C -1.604 172.705 174.600 -0.484 0.000 1.359 201 S CA -1.175 56.957 58.200 -0.112 0.000 0.974 201 S CB 0.122 63.301 63.200 -0.036 0.000 1.336 201 S HN 0.053 nan 8.310 nan 0.000 0.488 202 P HA -0.210 nan 4.420 nan 0.000 0.216 202 P C 0.669 177.660 177.300 -0.516 0.000 1.150 202 P CA 1.356 63.764 63.100 -1.153 0.000 0.843 202 P CB -0.224 31.131 31.700 -0.575 0.000 0.787 203 Y N -0.345 119.779 120.300 -0.293 0.000 2.384 203 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 203 Y C 2.535 178.387 175.900 -0.080 0.000 1.152 203 Y CA 0.735 58.758 58.100 -0.128 0.000 1.258 203 Y CB -2.162 36.243 38.460 -0.091 0.000 0.979 203 Y HN -0.108 nan 8.280 nan 0.000 0.549 204 F N 1.511 121.500 119.950 0.065 0.000 2.783 204 F HA 0.418 4.945 4.527 0.000 0.000 0.338 204 F C 0.309 176.227 175.800 0.196 0.000 1.178 204 F CA -0.911 57.148 58.000 0.098 0.000 1.343 204 F CB -1.776 37.273 39.000 0.082 0.000 1.496 204 F HN -0.032 nan 8.300 nan 0.000 0.583 205 I N 1.869 122.561 120.570 0.202 0.000 2.325 205 I HA 0.108 4.278 4.170 0.000 0.000 0.291 205 I C 1.169 177.367 176.117 0.133 0.000 1.019 205 I CA -0.363 61.086 61.300 0.248 0.000 1.302 205 I CB 0.903 39.034 38.000 0.219 0.000 1.401 205 I HN 0.550 nan 8.210 nan 0.000 0.485 206 N N 6.542 125.306 118.700 0.108 0.000 2.097 206 N HA -0.105 4.635 4.740 0.000 0.000 0.184 206 N C 1.398 176.936 175.510 0.046 0.000 1.082 206 N CA 1.376 54.465 53.050 0.065 0.000 0.909 206 N CB 0.232 38.747 38.487 0.047 0.000 1.051 206 N HN 0.587 nan 8.380 nan 0.000 0.449 207 K N 0.453 120.870 120.400 0.030 0.000 2.107 207 K HA 0.152 4.472 4.320 0.000 0.000 0.211 207 K C -1.555 175.055 176.600 0.017 0.000 1.024 207 K CA -0.131 56.168 56.287 0.020 0.000 0.953 207 K CB -0.952 31.554 32.500 0.010 0.000 0.831 207 K HN 0.209 nan 8.250 nan 0.000 0.454 208 P HA 0.061 nan 4.420 nan 0.000 0.273 208 P C -0.732 176.574 177.300 0.010 0.000 1.250 208 P CA -0.058 63.045 63.100 0.004 0.000 0.793 208 P CB 0.706 32.402 31.700 -0.007 0.000 1.011 209 E N -0.528 119.676 120.200 0.007 0.000 3.655 209 E HA 0.254 4.604 4.350 0.000 0.000 0.280 209 E C 0.430 177.030 176.600 0.000 0.000 1.425 209 E CA 0.092 56.499 56.400 0.012 0.000 1.341 209 E CB -0.720 28.985 29.700 0.009 0.000 1.349 209 E HN 0.426 nan 8.360 nan 0.000 0.775 210 T N -0.819 113.738 114.554 0.004 0.000 6.157 210 T HA -0.149 4.201 4.350 0.000 0.000 0.281 210 T C 0.785 175.460 174.700 -0.041 0.000 2.039 210 T CA 1.218 63.310 62.100 -0.014 0.000 3.312 210 T CB -1.730 67.120 68.868 -0.029 0.000 1.589 210 T HN 1.106 nan 8.240 nan 0.000 1.129 211 G N 0.140 108.943 108.800 0.005 0.000 2.171 211 G HA2 0.108 4.068 3.960 0.000 0.000 0.238 211 G HA3 0.108 4.068 3.960 0.000 0.000 0.238 211 G C 0.107 174.914 174.900 -0.155 0.000 1.039 211 G CA 0.262 45.359 45.100 -0.005 0.000 0.759 211 G HN 1.917 nan 8.290 nan 0.000 0.501 212 A N -0.097 122.690 122.820 -0.056 0.000 2.438 212 A HA 0.622 4.942 4.320 0.000 0.000 0.280 212 A C 0.599 178.178 177.584 -0.009 0.000 1.160 212 A CA 0.341 52.344 52.037 -0.057 0.000 0.821 212 A CB 0.602 19.583 19.000 -0.032 0.000 1.101 212 A HN 1.210 nan 8.150 nan 0.000 0.515 213 V N 3.292 123.191 119.914 -0.025 0.000 2.483 213 V HA 0.432 4.552 4.120 0.000 0.000 0.295 213 V C 0.144 176.240 176.094 0.003 0.000 1.035 213 V CA -0.414 61.903 62.300 0.027 0.000 0.896 213 V CB 1.494 33.357 31.823 0.067 0.000 0.986 213 V HN 0.938 nan 8.190 nan 0.000 0.447 214 E N 4.284 124.492 120.200 0.012 0.000 3.284 214 E HA 0.307 4.657 4.350 0.000 0.000 0.277 214 E C -1.176 175.423 176.600 -0.002 0.000 1.218 214 E CA -0.342 56.055 56.400 -0.004 0.000 0.925 214 E CB 1.239 30.933 29.700 -0.009 0.000 1.409 214 E HN 0.560 nan 8.360 nan 0.000 0.388 215 L N 2.229 123.452 121.223 0.001 0.000 2.565 215 L HA 0.112 4.452 4.340 0.000 0.000 0.275 215 L C 0.621 177.475 176.870 -0.028 0.000 1.137 215 L CA -0.045 54.793 54.840 -0.003 0.000 0.915 215 L CB -0.256 41.808 42.059 0.009 0.000 1.232 215 L HN 0.335 nan 8.230 nan 0.000 0.473 216 E N 3.700 123.882 120.200 -0.030 0.000 2.220 216 E HA -0.002 4.348 4.350 0.000 0.000 0.272 216 E C 0.618 177.171 176.600 -0.078 0.000 1.099 216 E CA 0.278 56.650 56.400 -0.046 0.000 0.907 216 E CB 0.324 30.004 29.700 -0.034 0.000 1.022 216 E HN 0.535 nan 8.360 nan 0.000 0.428 217 S N 4.244 119.884 115.700 -0.100 0.000 3.711 217 S HA -0.104 4.366 4.470 0.000 0.000 0.374 217 S C -2.268 172.177 174.600 -0.259 0.000 0.969 217 S CA 0.305 58.408 58.200 -0.161 0.000 1.198 217 S CB -0.977 62.132 63.200 -0.152 0.000 0.903 217 S HN 0.609 nan 8.310 nan 0.000 0.493 218 P HA 0.439 nan 4.420 nan 0.000 0.277 218 P C -0.256 176.865 177.300 -0.298 0.000 1.271 218 P CA -0.512 62.469 63.100 -0.197 0.000 0.795 218 P CB 0.349 32.014 31.700 -0.058 0.000 1.101 219 F N -0.257 119.696 119.950 0.006 0.000 2.444 219 F HA 0.342 4.869 4.527 0.000 0.000 0.342 219 F C 0.545 176.350 175.800 0.009 0.000 1.121 219 F CA -0.620 57.384 58.000 0.006 0.000 0.997 219 F CB 0.725 39.729 39.000 0.007 0.000 1.130 219 F HN 0.023 nan 8.300 nan 0.000 0.454 220 I N 4.506 125.188 120.570 0.187 0.000 2.396 220 I HA 0.339 4.509 4.170 0.000 0.000 0.292 220 I C -0.665 175.516 176.117 0.108 0.000 0.999 220 I CA -0.505 60.864 61.300 0.115 0.000 1.310 220 I CB 1.134 39.176 38.000 0.070 0.000 1.404 220 I HN 0.321 nan 8.210 nan 0.000 0.496 221 L N 7.488 128.762 121.223 0.086 0.000 2.362 221 L HA 0.701 5.041 4.340 0.000 0.000 0.275 221 L C -1.468 175.436 176.870 0.057 0.000 0.998 221 L CA -0.471 54.407 54.840 0.063 0.000 0.820 221 L CB 1.418 43.510 42.059 0.054 0.000 1.270 221 L HN 0.341 nan 8.230 nan 0.000 0.415 222 L N 5.298 126.547 121.223 0.044 0.000 2.381 222 L HA 0.961 5.301 4.340 0.000 0.000 0.274 222 L C 0.003 176.887 176.870 0.023 0.000 0.988 222 L CA -0.079 54.785 54.840 0.040 0.000 0.824 222 L CB 1.361 43.446 42.059 0.042 0.000 1.263 222 L HN 0.770 nan 8.230 nan 0.000 0.410 223 A N 1.290 124.121 122.820 0.018 0.000 2.548 223 A HA 0.888 5.208 4.320 0.000 0.000 0.262 223 A C -0.924 176.657 177.584 -0.006 0.000 1.271 223 A CA -0.366 51.674 52.037 0.004 0.000 0.839 223 A CB 0.995 19.996 19.000 0.003 0.000 1.381 223 A HN 0.657 nan 8.150 nan 0.000 0.468 224 D N -0.594 119.797 120.400 -0.015 0.000 2.865 224 D HA 0.507 5.147 4.640 0.000 0.000 0.347 224 D C -0.075 176.206 176.300 -0.032 0.000 1.498 224 D CA 0.908 54.892 54.000 -0.028 0.000 0.787 224 D CB 0.937 41.720 40.800 -0.029 0.000 1.190 224 D HN 0.833 nan 8.370 nan 0.000 0.445 225 K N -0.939 119.445 120.400 -0.026 0.000 2.680 225 K HA 0.805 5.125 4.320 0.000 0.000 0.295 225 K C -0.890 175.698 176.600 -0.020 0.000 1.052 225 K CA -0.522 55.749 56.287 -0.026 0.000 0.863 225 K CB 0.231 32.718 32.500 -0.022 0.000 1.549 225 K HN 0.104 nan 8.250 nan 0.000 0.391 226 K N 0.387 120.776 120.400 -0.019 0.000 2.095 226 K HA 0.817 5.137 4.320 0.000 0.000 0.252 226 K C -0.297 176.297 176.600 -0.011 0.000 0.977 226 K CA -0.084 56.195 56.287 -0.014 0.000 0.900 226 K CB 0.849 33.340 32.500 -0.014 0.000 1.060 226 K HN 0.737 nan 8.250 nan 0.000 0.449 227 I N 1.886 122.452 120.570 -0.008 0.000 2.833 227 I HA 0.283 4.453 4.170 0.000 0.000 0.286 227 I C 1.536 177.647 176.117 -0.009 0.000 1.287 227 I CA 0.043 61.338 61.300 -0.008 0.000 1.046 227 I CB 0.618 38.615 38.000 -0.006 0.000 1.612 227 I HN 0.844 nan 8.210 nan 0.000 0.585 228 S N 2.946 118.639 115.700 -0.010 0.000 2.341 228 S HA -0.081 4.389 4.470 0.000 0.000 0.204 228 S C 1.746 176.338 174.600 -0.013 0.000 1.038 228 S CA 1.673 59.867 58.200 -0.011 0.000 1.013 228 S CB -0.554 62.640 63.200 -0.010 0.000 0.994 228 S HN 0.535 nan 8.310 nan 0.000 0.430 229 N N -0.011 118.681 118.700 -0.013 0.000 2.236 229 N HA 0.480 5.220 4.740 0.000 0.000 0.196 229 N C 1.355 176.857 175.510 -0.013 0.000 1.114 229 N CA 0.767 53.809 53.050 -0.013 0.000 0.859 229 N CB -0.648 37.832 38.487 -0.012 0.000 0.982 229 N HN 0.944 nan 8.380 nan 0.000 0.493 230 I N 0.312 120.875 120.570 -0.012 0.000 3.492 230 I HA 0.404 4.574 4.170 0.000 0.000 0.305 230 I C 2.574 178.684 176.117 -0.012 0.000 1.256 230 I CA 1.172 62.465 61.300 -0.012 0.000 1.244 230 I CB -2.618 35.375 38.000 -0.011 0.000 1.001 230 I HN 0.778 nan 8.210 nan 0.000 0.536 231 R N 0.827 121.319 120.500 -0.013 0.000 2.244 231 R HA -0.077 4.263 4.340 0.000 0.000 0.252 231 R C 1.317 177.609 176.300 -0.013 0.000 1.177 231 R CA 1.952 58.044 56.100 -0.014 0.000 1.004 231 R CB -2.163 28.127 30.300 -0.016 0.000 0.873 231 R HN 1.678 nan 8.270 nan 0.000 0.469 232 E N 0.063 120.256 120.200 -0.013 0.000 2.652 232 E HA 0.313 4.663 4.350 0.000 0.000 0.255 232 E C 0.886 177.477 176.600 -0.014 0.000 0.952 232 E CA 1.047 57.439 56.400 -0.013 0.000 0.947 232 E CB -0.637 29.055 29.700 -0.013 0.000 0.912 232 E HN 1.333 nan 8.360 nan 0.000 0.489 233 M N -1.013 118.578 119.600 -0.015 0.000 5.639 233 M HA -0.031 4.449 4.480 0.000 0.000 0.664 233 M C 0.488 176.776 176.300 -0.019 0.000 2.326 233 M CA 0.001 55.291 55.300 -0.017 0.000 0.410 233 M CB -1.148 31.443 32.600 -0.015 0.000 3.049 233 M HN 0.354 nan 8.290 nan 0.000 0.718 234 L N 2.317 123.529 121.223 -0.018 0.000 2.197 234 L HA -0.041 4.299 4.340 0.000 0.000 0.215 234 L C -0.411 176.445 176.870 -0.023 0.000 1.095 234 L CA 2.608 57.437 54.840 -0.018 0.000 0.764 234 L CB -2.013 40.037 42.059 -0.016 0.000 0.897 234 L HN 0.403 nan 8.230 nan 0.000 0.436 235 P HA -0.153 nan 4.420 nan 0.000 0.215 235 P C 1.871 179.145 177.300 -0.044 0.000 1.157 235 P CA 1.541 64.622 63.100 -0.031 0.000 0.868 235 P CB 0.063 31.745 31.700 -0.029 0.000 0.788 236 V N 1.035 120.922 119.914 -0.045 0.000 2.261 236 V HA -0.221 3.899 4.120 0.000 0.000 0.246 236 V C 2.818 178.875 176.094 -0.062 0.000 1.047 236 V CA 1.545 63.808 62.300 -0.062 0.000 1.015 236 V CB -1.415 30.379 31.823 -0.048 0.000 0.642 236 V HN 0.021 nan 8.190 nan 0.000 0.446 237 L N 0.600 121.801 121.223 -0.037 0.000 1.924 237 L HA -0.253 4.087 4.340 0.000 0.000 0.222 237 L C 2.947 179.801 176.870 -0.026 0.000 1.081 237 L CA 2.803 57.629 54.840 -0.023 0.000 0.780 237 L CB -1.006 41.046 42.059 -0.012 0.000 0.891 237 L HN 0.440 nan 8.230 nan 0.000 0.434 238 E N -0.021 120.166 120.200 -0.022 0.000 2.197 238 E HA -0.355 3.995 4.350 0.000 0.000 0.205 238 E C 2.029 178.611 176.600 -0.030 0.000 1.029 238 E CA 2.313 58.702 56.400 -0.019 0.000 0.828 238 E CB -1.477 28.212 29.700 -0.018 0.000 0.737 238 E HN 0.815 nan 8.360 nan 0.000 0.464 239 A N 0.028 122.816 122.820 -0.053 0.000 1.927 239 A HA -0.090 4.230 4.320 0.000 0.000 0.220 239 A C 2.744 180.271 177.584 -0.095 0.000 1.185 239 A CA 2.438 54.425 52.037 -0.084 0.000 0.639 239 A CB -0.591 18.335 19.000 -0.125 0.000 0.820 239 A HN 0.715 nan 8.150 nan 0.000 0.451 240 V N -0.794 119.066 119.914 -0.091 0.000 2.649 240 V HA -0.041 4.079 4.120 0.000 0.000 0.248 240 V C 2.914 179.041 176.094 0.055 0.000 1.054 240 V CA 1.263 63.548 62.300 -0.024 0.000 1.073 240 V CB -1.058 30.784 31.823 0.033 0.000 0.699 240 V HN 0.618 nan 8.190 nan 0.000 0.463 241 A N 0.410 123.246 122.820 0.027 0.000 1.986 241 A HA -0.273 4.047 4.320 0.000 0.000 0.220 241 A C 2.327 179.930 177.584 0.032 0.000 1.171 241 A CA 2.196 54.252 52.037 0.032 0.000 0.640 241 A CB -0.427 18.582 19.000 0.014 0.000 0.811 241 A HN 0.405 nan 8.150 nan 0.000 0.451 242 K N 0.206 120.619 120.400 0.021 0.000 2.007 242 K HA 0.032 4.352 4.320 0.000 0.000 0.206 242 K C 2.001 178.627 176.600 0.044 0.000 1.047 242 K CA 1.509 57.808 56.287 0.020 0.000 0.937 242 K CB -0.646 31.855 32.500 0.001 0.000 0.718 242 K HN 0.326 nan 8.250 nan 0.000 0.438 243 A N 0.279 123.141 122.820 0.070 0.000 2.172 243 A HA 0.099 4.419 4.320 0.000 0.000 0.216 243 A C 1.320 178.983 177.584 0.131 0.000 1.154 243 A CA 1.344 53.458 52.037 0.129 0.000 0.701 243 A CB -0.766 18.382 19.000 0.245 0.000 0.789 243 A HN 0.606 nan 8.150 nan 0.000 0.465 244 G N -0.748 108.116 108.800 0.107 0.000 2.249 244 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 244 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 244 G C 0.037 174.990 174.900 0.088 0.000 1.036 244 G CA 0.689 45.838 45.100 0.081 0.000 0.824 244 G HN 0.445 nan 8.290 nan 0.000 0.504 245 K N 0.411 120.904 120.400 0.155 0.000 2.156 245 K HA 0.527 4.847 4.320 0.000 0.000 0.250 245 K C -2.044 174.623 176.600 0.113 0.000 0.955 245 K CA -2.036 54.309 56.287 0.095 0.000 0.855 245 K CB 2.152 34.662 32.500 0.016 0.000 1.101 245 K HN 0.142 nan 8.250 nan 0.000 0.434 246 P HA 0.169 nan 4.420 nan 0.000 0.272 246 P C -0.658 176.697 177.300 0.091 0.000 1.240 246 P CA -0.486 62.644 63.100 0.050 0.000 0.791 246 P CB 0.868 32.574 31.700 0.010 0.000 0.978 247 L N 2.004 123.284 121.223 0.095 0.000 2.431 247 L HA 0.453 4.793 4.340 0.000 0.000 0.266 247 L C -1.203 175.722 176.870 0.090 0.000 0.978 247 L CA -1.056 53.857 54.840 0.122 0.000 0.822 247 L CB 1.981 44.120 42.059 0.134 0.000 1.310 247 L HN 0.299 nan 8.230 nan 0.000 0.409 248 L N 4.782 126.060 121.223 0.092 0.000 2.346 248 L HA 0.642 4.982 4.340 0.000 0.000 0.274 248 L C -1.120 175.802 176.870 0.086 0.000 1.007 248 L CA -0.382 54.507 54.840 0.081 0.000 0.818 248 L CB 1.961 44.056 42.059 0.060 0.000 1.284 248 L HN 0.556 nan 8.230 nan 0.000 0.424 249 I N 4.546 125.169 120.570 0.088 0.000 2.892 249 I HA 0.586 4.756 4.170 0.000 0.000 0.306 249 I C -0.414 175.761 176.117 0.097 0.000 1.078 249 I CA -0.398 60.950 61.300 0.081 0.000 1.032 249 I CB 2.172 40.212 38.000 0.065 0.000 1.229 249 I HN 0.393 nan 8.210 nan 0.000 0.435 250 I N 2.851 123.470 120.570 0.083 0.000 2.649 250 I HA 0.795 4.965 4.170 0.000 0.000 0.289 250 I C -0.499 175.648 176.117 0.050 0.000 1.222 250 I CA -0.295 61.059 61.300 0.090 0.000 1.046 250 I CB 1.820 39.895 38.000 0.125 0.000 1.272 250 I HN 0.815 nan 8.210 nan 0.000 0.425 251 A N 4.150 126.987 122.820 0.028 0.000 2.526 251 A HA 0.512 4.832 4.320 0.000 0.000 0.306 251 A C -0.013 177.561 177.584 -0.016 0.000 1.088 251 A CA -0.415 51.624 52.037 0.003 0.000 0.600 251 A CB 0.576 19.579 19.000 0.005 0.000 1.423 251 A HN 0.542 nan 8.150 nan 0.000 0.582 252 E N 0.006 120.190 120.200 -0.027 0.000 2.049 252 E HA 0.084 4.434 4.350 0.000 0.000 0.198 252 E C 0.360 176.944 176.600 -0.026 0.000 1.007 252 E CA 2.453 58.830 56.400 -0.039 0.000 0.809 252 E CB 0.013 29.687 29.700 -0.043 0.000 0.749 252 E HN 0.657 nan 8.360 nan 0.000 0.450 253 D N -3.436 116.956 120.400 -0.013 0.000 2.879 253 D HA 0.301 4.941 4.640 0.000 0.000 0.346 253 D C -1.908 174.394 176.300 0.003 0.000 1.390 253 D CA -0.458 53.539 54.000 -0.004 0.000 0.838 253 D CB 0.911 41.707 40.800 -0.006 0.000 1.416 253 D HN -0.198 nan 8.370 nan 0.000 0.493 254 V N 1.007 120.925 119.914 0.006 0.000 2.752 254 V HA 0.482 4.602 4.120 0.000 0.000 0.302 254 V C -1.036 175.059 176.094 0.001 0.000 1.133 254 V CA -0.769 61.534 62.300 0.005 0.000 0.919 254 V CB 1.699 33.529 31.823 0.013 0.000 1.026 254 V HN 0.489 nan 8.190 nan 0.000 0.429 255 E N 1.967 122.164 120.200 -0.005 0.000 2.248 255 E HA 0.574 4.924 4.350 0.000 0.000 0.272 255 E C 1.304 177.893 176.600 -0.018 0.000 1.008 255 E CA 0.338 56.733 56.400 -0.009 0.000 0.856 255 E CB 1.511 31.205 29.700 -0.010 0.000 1.120 255 E HN 0.701 nan 8.360 nan 0.000 0.397 256 G N 1.753 110.540 108.800 -0.022 0.000 2.606 256 G HA2 -0.414 3.546 3.960 0.000 0.000 0.221 256 G HA3 -0.414 3.546 3.960 0.000 0.000 0.221 256 G C 1.284 176.154 174.900 -0.050 0.000 1.152 256 G CA 1.196 46.270 45.100 -0.042 0.000 0.765 256 G HN 0.635 nan 8.290 nan 0.000 0.595 257 E N 1.081 121.259 120.200 -0.036 0.000 2.136 257 E HA -0.296 4.054 4.350 0.000 0.000 0.208 257 E C 2.687 179.264 176.600 -0.039 0.000 1.035 257 E CA 1.960 58.339 56.400 -0.035 0.000 0.838 257 E CB -0.506 29.180 29.700 -0.025 0.000 0.748 257 E HN 0.396 nan 8.360 nan 0.000 0.459 258 A N 0.827 123.627 122.820 -0.033 0.000 1.854 258 A HA -0.049 4.271 4.320 0.000 0.000 0.214 258 A C 2.555 180.113 177.584 -0.044 0.000 1.192 258 A CA 1.161 53.180 52.037 -0.030 0.000 0.611 258 A CB -0.721 18.268 19.000 -0.018 0.000 0.832 258 A HN 0.272 nan 8.150 nan 0.000 0.442 259 L N -0.471 120.720 121.223 -0.053 0.000 1.955 259 L HA -0.243 4.097 4.340 0.000 0.000 0.213 259 L C 3.125 179.917 176.870 -0.130 0.000 1.072 259 L CA 1.330 56.121 54.840 -0.081 0.000 0.755 259 L CB -0.961 41.048 42.059 -0.083 0.000 0.888 259 L HN 0.445 nan 8.230 nan 0.000 0.432 260 A N -0.233 122.498 122.820 -0.148 0.000 1.893 260 A HA -0.411 3.909 4.320 0.000 0.000 0.222 260 A C 2.419 179.922 177.584 -0.134 0.000 1.309 260 A CA 3.438 55.371 52.037 -0.173 0.000 0.681 260 A CB -1.518 17.410 19.000 -0.121 0.000 0.842 260 A HN 0.511 nan 8.150 nan 0.000 0.468 261 T N -1.231 113.271 114.554 -0.087 0.000 2.652 261 T HA -0.184 4.166 4.350 0.000 0.000 0.267 261 T C 1.825 176.489 174.700 -0.060 0.000 1.039 261 T CA 1.959 64.021 62.100 -0.063 0.000 1.153 261 T CB -0.547 68.295 68.868 -0.044 0.000 0.863 261 T HN 0.562 nan 8.240 nan 0.000 0.428 262 L N 1.605 122.794 121.223 -0.057 0.000 2.034 262 L HA -0.100 4.240 4.340 0.000 0.000 0.217 262 L C 2.437 179.277 176.870 -0.051 0.000 1.077 262 L CA 1.872 56.687 54.840 -0.042 0.000 0.769 262 L CB -1.216 40.822 42.059 -0.035 0.000 0.890 262 L HN 0.254 nan 8.230 nan 0.000 0.435 263 V N -0.689 119.167 119.914 -0.097 0.000 2.223 263 V HA -0.390 3.730 4.120 0.000 0.000 0.246 263 V C 2.478 178.535 176.094 -0.062 0.000 1.045 263 V CA 2.309 64.541 62.300 -0.114 0.000 1.004 263 V CB -1.025 30.648 31.823 -0.251 0.000 0.641 263 V HN 0.389 nan 8.190 nan 0.000 0.457 264 V N 0.738 120.611 119.914 -0.069 0.000 2.546 264 V HA -0.283 3.837 4.120 0.000 0.000 0.254 264 V C 2.272 178.354 176.094 -0.020 0.000 1.076 264 V CA 2.115 64.392 62.300 -0.038 0.000 1.087 264 V CB -1.081 30.718 31.823 -0.040 0.000 0.674 264 V HN 0.570 nan 8.190 nan 0.000 0.470 265 N N 0.888 119.575 118.700 -0.021 0.000 2.039 265 N HA -0.158 4.582 4.740 0.000 0.000 0.193 265 N C 2.177 177.689 175.510 0.003 0.000 1.044 265 N CA 2.402 55.447 53.050 -0.008 0.000 0.847 265 N CB -0.676 37.806 38.487 -0.007 0.000 1.030 265 N HN 0.708 nan 8.380 nan 0.000 0.422 266 T N -0.940 113.617 114.554 0.005 0.000 2.833 266 T HA -0.094 4.256 4.350 0.000 0.000 0.269 266 T C 1.997 176.709 174.700 0.019 0.000 1.054 266 T CA 0.938 63.048 62.100 0.018 0.000 1.135 266 T CB -0.064 68.819 68.868 0.025 0.000 0.869 266 T HN -0.095 nan 8.240 nan 0.000 0.466 267 M N 1.994 121.601 119.600 0.012 0.000 2.101 267 M HA 0.183 4.663 4.480 0.000 0.000 0.259 267 M C 3.105 179.413 176.300 0.013 0.000 1.083 267 M CA 2.286 57.595 55.300 0.016 0.000 1.114 267 M CB -1.304 31.302 32.600 0.009 0.000 1.281 267 M HN 0.387 nan 8.290 nan 0.000 0.422 268 R N 0.353 120.857 120.500 0.007 0.000 2.371 268 R HA 0.134 4.474 4.340 0.000 0.000 0.226 268 R C 1.547 177.852 176.300 0.010 0.000 1.132 268 R CA 1.457 57.561 56.100 0.006 0.000 1.027 268 R CB -2.314 27.987 30.300 0.002 0.000 0.848 268 R HN 0.921 nan 8.270 nan 0.000 0.479 269 G N -0.828 107.980 108.800 0.013 0.000 2.160 269 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 269 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 269 G C 0.884 175.793 174.900 0.015 0.000 1.022 269 G CA 0.407 45.516 45.100 0.015 0.000 0.741 269 G HN 0.545 nan 8.290 nan 0.000 0.508 270 I N -0.770 119.809 120.570 0.014 0.000 2.296 270 I HA 0.145 4.315 4.170 0.000 0.000 0.242 270 I C 1.151 177.280 176.117 0.020 0.000 1.087 270 I CA 1.713 63.021 61.300 0.013 0.000 1.393 270 I CB 0.118 38.122 38.000 0.007 0.000 1.093 270 I HN 0.472 nan 8.210 nan 0.000 0.421 271 V N -1.419 118.509 119.914 0.023 0.000 2.663 271 V HA 0.312 4.432 4.120 0.000 0.000 0.286 271 V C -0.786 175.330 176.094 0.036 0.000 1.085 271 V CA -1.138 61.183 62.300 0.034 0.000 0.916 271 V CB 0.869 32.712 31.823 0.034 0.000 1.039 271 V HN 0.092 nan 8.190 nan 0.000 0.453 272 K N 3.474 123.898 120.400 0.040 0.000 2.336 272 K HA 0.646 4.966 4.320 0.000 0.000 0.290 272 K C -0.498 176.132 176.600 0.051 0.000 1.067 272 K CA 0.037 56.349 56.287 0.041 0.000 0.962 272 K CB 1.182 33.704 32.500 0.037 0.000 1.008 272 K HN 0.672 nan 8.250 nan 0.000 0.467 273 V N 0.689 120.634 119.914 0.051 0.000 3.181 273 V HA 0.861 4.981 4.120 0.000 0.000 0.307 273 V C -1.038 175.095 176.094 0.065 0.000 1.310 273 V CA -1.034 61.302 62.300 0.059 0.000 1.067 273 V CB 2.062 33.917 31.823 0.054 0.000 1.081 273 V HN 0.846 nan 8.190 nan 0.000 0.453 274 A N 0.023 122.888 122.820 0.074 0.000 2.517 274 A HA 0.955 5.275 4.320 0.000 0.000 0.296 274 A C -1.217 176.426 177.584 0.099 0.000 0.983 274 A CA 0.072 52.162 52.037 0.088 0.000 0.634 274 A CB 0.726 19.806 19.000 0.134 0.000 1.341 274 A HN 2.437 nan 8.150 nan 0.000 0.438 275 A N -0.631 122.255 122.820 0.109 0.000 2.594 275 A HA 0.995 5.315 4.320 0.000 0.000 0.291 275 A C -0.692 176.978 177.584 0.144 0.000 1.105 275 A CA -0.055 52.050 52.037 0.114 0.000 0.694 275 A CB 1.339 20.386 19.000 0.079 0.000 1.291 275 A HN 2.438 nan 8.150 nan 0.000 0.410 276 V N -1.298 118.706 119.914 0.150 0.000 2.888 276 V HA 0.671 4.791 4.120 0.000 0.000 0.309 276 V C -0.327 175.835 176.094 0.114 0.000 1.114 276 V CA -0.980 61.417 62.300 0.161 0.000 0.940 276 V CB 1.408 33.369 31.823 0.230 0.000 1.021 276 V HN 1.125 nan 8.190 nan 0.000 0.426 277 K N 2.574 123.004 120.400 0.050 0.000 2.380 277 K HA 0.583 4.903 4.320 0.000 0.000 0.267 277 K C 0.729 177.260 176.600 -0.114 0.000 0.990 277 K CA 0.452 56.729 56.287 -0.018 0.000 0.946 277 K CB 1.145 33.623 32.500 -0.037 0.000 0.937 277 K HN 1.244 nan 8.250 nan 0.000 0.491 278 A N 4.733 127.482 122.820 -0.119 0.000 2.251 278 A HA 0.150 4.470 4.320 0.000 0.000 0.277 278 A C -1.698 175.643 177.584 -0.405 0.000 1.313 278 A CA -0.770 51.146 52.037 -0.203 0.000 0.813 278 A CB -0.851 18.100 19.000 -0.081 0.000 1.210 278 A HN 0.753 nan 8.150 nan 0.000 0.509 279 P HA 0.010 nan 4.420 nan 0.000 0.200 279 P C 1.121 178.312 177.300 -0.181 0.000 1.007 279 P CA 2.124 65.034 63.100 -0.317 0.000 0.916 279 P CB -0.013 31.606 31.700 -0.136 0.000 0.696 280 G N -2.762 105.992 108.800 -0.076 0.000 2.691 280 G HA2 0.199 4.159 3.960 0.000 0.000 0.169 280 G HA3 0.199 4.159 3.960 0.000 0.000 0.169 280 G C -0.673 174.256 174.900 0.048 0.000 1.638 280 G CA -0.057 45.038 45.100 -0.008 0.000 0.822 280 G HN 0.236 nan 8.290 nan 0.000 0.768 281 F N 2.486 122.407 119.950 -0.048 0.000 2.440 281 F HA 0.519 5.046 4.527 0.000 0.000 0.323 281 F C 1.635 177.414 175.800 -0.036 0.000 1.192 281 F CA 0.373 58.350 58.000 -0.038 0.000 1.252 281 F CB 1.226 40.204 39.000 -0.037 0.000 1.214 281 F HN 0.383 nan 8.300 nan 0.000 0.578 282 G N 1.829 109.840 108.800 -1.315 0.000 2.721 282 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 282 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 282 G C 1.208 175.863 174.900 -0.408 0.000 1.265 282 G CA 1.232 45.827 45.100 -0.842 0.000 0.796 282 G HN 0.748 nan 8.290 nan 0.000 0.620 283 D N 0.099 120.327 120.400 -0.288 0.000 2.182 283 D HA -0.095 4.545 4.640 0.000 0.000 0.201 283 D C 2.260 178.586 176.300 0.044 0.000 0.986 283 D CA 0.830 54.830 54.000 0.001 0.000 0.847 283 D CB -0.144 40.752 40.800 0.159 0.000 0.942 283 D HN 0.357 nan 8.370 nan 0.000 0.467 284 R N 1.320 121.889 120.500 0.115 0.000 2.187 284 R HA -0.170 4.170 4.340 0.000 0.000 0.215 284 R C 2.585 178.895 176.300 0.018 0.000 1.106 284 R CA 1.661 57.812 56.100 0.085 0.000 0.869 284 R CB -0.164 30.219 30.300 0.138 0.000 0.789 284 R HN 0.090 nan 8.270 nan 0.000 0.447 285 R N 0.860 121.353 120.500 -0.012 0.000 2.191 285 R HA -0.258 4.082 4.340 0.000 0.000 0.248 285 R C 2.121 178.408 176.300 -0.022 0.000 1.127 285 R CA 2.503 58.582 56.100 -0.035 0.000 0.943 285 R CB -0.883 29.375 30.300 -0.071 0.000 0.891 285 R HN 0.342 nan 8.270 nan 0.000 0.439 286 K N 0.653 121.028 120.400 -0.042 0.000 2.063 286 K HA -0.103 4.217 4.320 0.000 0.000 0.208 286 K C 2.434 179.029 176.600 -0.007 0.000 1.048 286 K CA 1.539 57.807 56.287 -0.030 0.000 0.928 286 K CB -0.330 32.138 32.500 -0.054 0.000 0.713 286 K HN 0.417 nan 8.250 nan 0.000 0.442 287 A N 1.404 124.223 122.820 -0.001 0.000 1.940 287 A HA -0.122 4.198 4.320 0.000 0.000 0.219 287 A C 1.311 178.907 177.584 0.020 0.000 1.176 287 A CA 1.238 53.282 52.037 0.011 0.000 0.631 287 A CB -0.353 18.657 19.000 0.017 0.000 0.814 287 A HN 0.228 nan 8.150 nan 0.000 0.446 288 M N -0.031 119.586 119.600 0.027 0.000 2.208 288 M HA 0.499 4.979 4.480 0.000 0.000 0.352 288 M C -0.218 176.117 176.300 0.060 0.000 1.137 288 M CA 0.095 55.424 55.300 0.048 0.000 1.091 288 M CB 0.813 33.452 32.600 0.065 0.000 1.309 288 M HN 0.301 nan 8.290 nan 0.000 0.408 289 L N -0.422 120.831 121.223 0.050 0.000 1.589 289 L HA -0.016 4.324 4.340 0.000 0.000 0.161 289 L C 1.558 178.452 176.870 0.041 0.000 1.300 289 L CA 0.028 54.900 54.840 0.053 0.000 1.196 289 L CB -0.316 41.766 42.059 0.038 0.000 2.497 289 L HN 0.383 nan 8.230 nan 0.000 0.492 290 Q N 1.898 121.715 119.800 0.029 0.000 2.082 290 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 290 Q C 1.368 177.383 176.000 0.025 0.000 1.002 290 Q CA 2.587 58.404 55.803 0.023 0.000 0.868 290 Q CB -0.936 27.812 28.738 0.017 0.000 0.931 290 Q HN 0.734 nan 8.270 nan 0.000 0.414 291 D N 0.661 121.077 120.400 0.027 0.000 2.154 291 D HA -0.232 4.408 4.640 0.000 0.000 0.190 291 D C 1.676 177.992 176.300 0.027 0.000 1.003 291 D CA 1.832 55.848 54.000 0.026 0.000 0.849 291 D CB -0.604 40.215 40.800 0.031 0.000 0.942 291 D HN 0.363 nan 8.370 nan 0.000 0.446 292 I N 0.883 121.475 120.570 0.037 0.000 2.142 292 I HA -0.265 3.905 4.170 0.000 0.000 0.240 292 I C 2.717 178.852 176.117 0.029 0.000 1.078 292 I CA 1.184 62.505 61.300 0.034 0.000 1.343 292 I CB -0.683 37.353 38.000 0.059 0.000 1.046 292 I HN 0.161 nan 8.210 nan 0.000 0.405 293 A N 1.598 124.439 122.820 0.034 0.000 1.849 293 A HA -0.327 3.993 4.320 0.000 0.000 0.216 293 A C 2.488 180.087 177.584 0.025 0.000 1.225 293 A CA 3.622 55.678 52.037 0.032 0.000 0.653 293 A CB -1.647 17.370 19.000 0.029 0.000 0.844 293 A HN 0.546 nan 8.150 nan 0.000 0.453 294 T N -1.072 113.495 114.554 0.022 0.000 2.701 294 T HA -0.317 4.033 4.350 0.000 0.000 0.265 294 T C 1.778 176.487 174.700 0.015 0.000 1.032 294 T CA 1.960 64.070 62.100 0.017 0.000 1.158 294 T CB -0.944 67.933 68.868 0.015 0.000 0.854 294 T HN 0.417 nan 8.240 nan 0.000 0.463 295 L N 1.587 122.818 121.223 0.013 0.000 1.955 295 L HA -0.116 4.224 4.340 0.000 0.000 0.213 295 L C 2.931 179.805 176.870 0.006 0.000 1.072 295 L CA 2.451 57.295 54.840 0.007 0.000 0.755 295 L CB -0.921 41.139 42.059 0.002 0.000 0.888 295 L HN 0.611 nan 8.230 nan 0.000 0.432 296 T N -2.775 111.785 114.554 0.010 0.000 3.160 296 T HA 0.150 4.500 4.350 0.000 0.000 0.257 296 T C 1.165 175.880 174.700 0.026 0.000 1.147 296 T CA 0.397 62.504 62.100 0.012 0.000 1.064 296 T CB -0.304 68.573 68.868 0.016 0.000 0.949 296 T HN 0.752 nan 8.240 nan 0.000 0.526 297 G N 0.261 109.077 108.800 0.026 0.000 2.248 297 G HA2 0.065 4.025 3.960 0.000 0.000 0.263 297 G HA3 0.065 4.025 3.960 0.000 0.000 0.263 297 G C 0.207 175.133 174.900 0.042 0.000 1.082 297 G CA -0.351 44.768 45.100 0.031 0.000 0.863 297 G HN 1.009 nan 8.290 nan 0.000 0.495 298 G N -1.375 107.449 108.800 0.040 0.000 2.491 298 G HA2 0.701 4.661 3.960 0.000 0.000 0.327 298 G HA3 0.701 4.661 3.960 0.000 0.000 0.327 298 G C -0.224 174.694 174.900 0.030 0.000 1.189 298 G CA 0.073 45.200 45.100 0.044 0.000 0.956 298 G HN 0.625 nan 8.290 nan 0.000 0.491 299 T N 1.270 115.839 114.554 0.025 0.000 3.053 299 T HA 0.334 4.684 4.350 0.000 0.000 0.363 299 T C 0.434 175.143 174.700 0.014 0.000 1.239 299 T CA -0.246 61.863 62.100 0.016 0.000 1.071 299 T CB 0.761 69.634 68.868 0.008 0.000 1.089 299 T HN 0.382 nan 8.240 nan 0.000 0.527 300 V N 4.120 124.043 119.914 0.016 0.000 2.843 300 V HA -0.006 4.114 4.120 0.000 0.000 0.305 300 V C 0.829 176.927 176.094 0.007 0.000 1.120 300 V CA 0.248 62.556 62.300 0.014 0.000 1.254 300 V CB 0.108 31.939 31.823 0.013 0.000 0.901 300 V HN 0.739 nan 8.190 nan 0.000 0.503 301 I N 4.372 124.945 120.570 0.004 0.000 2.291 301 I HA 0.112 4.282 4.170 0.000 0.000 0.292 301 I C 0.961 177.075 176.117 -0.006 0.000 1.064 301 I CA -0.014 61.285 61.300 -0.002 0.000 1.269 301 I CB 1.273 39.272 38.000 -0.003 0.000 1.418 301 I HN 0.811 nan 8.210 nan 0.000 0.485 302 S N 4.714 120.410 115.700 -0.006 0.000 3.844 302 S HA -0.043 4.427 4.470 0.000 0.000 0.193 302 S C 1.378 175.971 174.600 -0.012 0.000 1.255 302 S CA -0.341 57.853 58.200 -0.009 0.000 1.028 302 S CB -0.257 62.938 63.200 -0.008 0.000 1.436 302 S HN 0.699 nan 8.310 nan 0.000 0.442 303 E N 2.068 122.260 120.200 -0.014 0.000 2.253 303 E HA -0.278 4.072 4.350 0.000 0.000 0.202 303 E C 1.044 177.634 176.600 -0.017 0.000 1.014 303 E CA 1.739 58.130 56.400 -0.015 0.000 0.823 303 E CB -0.062 29.627 29.700 -0.018 0.000 0.736 303 E HN 0.910 nan 8.360 nan 0.000 0.478 304 E N -0.912 119.277 120.200 -0.018 0.000 2.400 304 E HA 0.039 4.389 4.350 0.000 0.000 0.195 304 E C 0.792 177.384 176.600 -0.014 0.000 1.012 304 E CA 0.003 56.392 56.400 -0.018 0.000 0.875 304 E CB 0.367 30.053 29.700 -0.023 0.000 0.859 304 E HN 0.170 nan 8.360 nan 0.000 0.498 305 I N -0.771 119.792 120.570 -0.012 0.000 4.936 305 I HA 0.172 4.342 4.170 0.000 0.000 0.163 305 I C 1.563 177.674 176.117 -0.009 0.000 0.947 305 I CA -0.391 60.903 61.300 -0.010 0.000 1.916 305 I CB -0.554 37.441 38.000 -0.008 0.000 1.268 305 I HN -0.158 nan 8.210 nan 0.000 0.429 306 G N 1.104 109.899 108.800 -0.007 0.000 3.397 306 G HA2 0.428 4.388 3.960 0.000 0.000 0.248 306 G HA3 0.428 4.388 3.960 0.000 0.000 0.248 306 G C -0.106 174.789 174.900 -0.008 0.000 1.284 306 G CA 0.223 45.319 45.100 -0.007 0.000 1.570 306 G HN 0.210 nan 8.290 nan 0.000 0.587 307 M N -1.046 118.549 119.600 -0.009 0.000 2.721 307 M HA 0.474 4.954 4.480 0.000 0.000 0.271 307 M C -0.992 175.301 176.300 -0.011 0.000 1.259 307 M CA -0.674 54.621 55.300 -0.010 0.000 0.835 307 M CB 2.501 35.095 32.600 -0.009 0.000 1.689 307 M HN 0.132 nan 8.290 nan 0.000 0.470 308 E N -0.242 119.951 120.200 -0.012 0.000 2.433 308 E HA 0.468 4.818 4.350 0.000 0.000 0.264 308 E C -0.582 176.011 176.600 -0.013 0.000 0.960 308 E CA -0.926 55.467 56.400 -0.012 0.000 0.866 308 E CB 1.248 30.941 29.700 -0.012 0.000 1.615 308 E HN 0.299 nan 8.360 nan 0.000 0.442 309 L N 0.977 122.192 121.223 -0.013 0.000 1.877 309 L HA -0.203 4.137 4.340 0.000 0.000 0.239 309 L C 1.917 178.778 176.870 -0.015 0.000 1.081 309 L CA 1.709 56.541 54.840 -0.013 0.000 0.878 309 L CB -0.936 41.115 42.059 -0.013 0.000 0.909 309 L HN 0.554 nan 8.230 nan 0.000 0.434 310 E N -0.122 120.068 120.200 -0.017 0.000 2.208 310 E HA -0.207 4.143 4.350 0.000 0.000 0.202 310 E C 0.930 177.517 176.600 -0.022 0.000 1.014 310 E CA 0.782 57.170 56.400 -0.021 0.000 0.819 310 E CB -0.545 29.143 29.700 -0.020 0.000 0.735 310 E HN 0.104 nan 8.360 nan 0.000 0.469 311 K N 1.273 121.662 120.400 -0.018 0.000 1.916 311 K HA 0.137 4.457 4.320 0.000 0.000 0.229 311 K C -1.040 175.548 176.600 -0.019 0.000 1.141 311 K CA 0.657 56.933 56.287 -0.018 0.000 1.235 311 K CB -1.182 31.309 32.500 -0.014 0.000 1.022 311 K HN 0.147 nan 8.250 nan 0.000 0.309 312 A N 2.389 125.194 122.820 -0.025 0.000 2.272 312 A HA 0.180 4.500 4.320 0.000 0.000 0.286 312 A C -0.489 177.070 177.584 -0.042 0.000 0.977 312 A CA -0.805 51.215 52.037 -0.029 0.000 0.822 312 A CB 0.102 19.087 19.000 -0.025 0.000 0.955 312 A HN 0.360 nan 8.150 nan 0.000 0.349 313 T N 3.147 117.673 114.554 -0.047 0.000 2.882 313 T HA 0.431 4.781 4.350 0.000 0.000 0.287 313 T C 1.983 176.623 174.700 -0.101 0.000 1.014 313 T CA 0.207 62.268 62.100 -0.066 0.000 1.049 313 T CB 0.486 69.322 68.868 -0.054 0.000 1.001 313 T HN 1.517 nan 8.240 nan 0.000 0.525 314 L N 1.158 122.290 121.223 -0.151 0.000 2.189 314 L HA -0.097 4.243 4.340 0.000 0.000 0.214 314 L C 1.909 178.620 176.870 -0.265 0.000 1.097 314 L CA 1.466 56.140 54.840 -0.277 0.000 0.764 314 L CB -1.615 40.228 42.059 -0.361 0.000 0.900 314 L HN 0.645 nan 8.230 nan 0.000 0.436 315 E N -0.599 119.518 120.200 -0.138 0.000 2.418 315 E HA -0.129 4.221 4.350 0.000 0.000 0.197 315 E C 1.400 177.987 176.600 -0.022 0.000 1.026 315 E CA 0.988 57.352 56.400 -0.060 0.000 0.862 315 E CB -0.875 28.808 29.700 -0.028 0.000 0.799 315 E HN 0.552 nan 8.360 nan 0.000 0.518 316 D N 0.962 121.339 120.400 -0.038 0.000 2.183 316 D HA -0.023 4.617 4.640 0.000 0.000 0.203 316 D C 0.718 177.026 176.300 0.014 0.000 0.969 316 D CA 0.352 54.346 54.000 -0.010 0.000 0.842 316 D CB -0.028 40.761 40.800 -0.018 0.000 0.957 316 D HN 0.255 nan 8.370 nan 0.000 0.484 317 L N 0.898 122.123 121.223 0.004 0.000 2.516 317 L HA 0.070 4.410 4.340 0.000 0.000 0.288 317 L C 1.334 178.291 176.870 0.144 0.000 1.246 317 L CA 0.019 54.904 54.840 0.075 0.000 0.844 317 L CB 0.142 42.243 42.059 0.070 0.000 1.106 317 L HN -0.066 nan 8.230 nan 0.000 0.509 318 G N 1.084 109.970 108.800 0.143 0.000 2.437 318 G HA2 0.576 4.536 3.960 0.000 0.000 0.319 318 G HA3 0.576 4.536 3.960 0.000 0.000 0.319 318 G C -1.031 173.946 174.900 0.130 0.000 1.158 318 G CA -0.394 44.774 45.100 0.113 0.000 0.899 318 G HN 0.523 nan 8.290 nan 0.000 0.502 319 Q N -0.986 118.851 119.800 0.060 0.000 2.375 319 Q HA 0.737 5.077 4.340 0.000 0.000 0.271 319 Q C -0.361 175.612 176.000 -0.046 0.000 1.074 319 Q CA -0.368 55.419 55.803 -0.028 0.000 0.808 319 Q CB 2.404 31.103 28.738 -0.066 0.000 1.327 319 Q HN 0.900 nan 8.270 nan 0.000 0.441 320 A N 1.218 123.990 122.820 -0.079 0.000 2.539 320 A HA 0.485 4.805 4.320 0.000 0.000 0.296 320 A C -0.032 177.503 177.584 -0.081 0.000 1.073 320 A CA -0.730 51.267 52.037 -0.065 0.000 0.700 320 A CB 1.166 20.134 19.000 -0.052 0.000 1.296 320 A HN 0.672 nan 8.150 nan 0.000 0.405 321 K N -0.087 120.274 120.400 -0.065 0.000 2.052 321 K HA -0.171 4.149 4.320 0.000 0.000 0.215 321 K C 1.136 177.697 176.600 -0.066 0.000 1.053 321 K CA 2.251 58.501 56.287 -0.062 0.000 0.934 321 K CB 0.025 32.496 32.500 -0.048 0.000 0.717 321 K HN 0.657 nan 8.250 nan 0.000 0.450 322 R N -1.389 119.075 120.500 -0.060 0.000 3.091 322 R HA 0.235 4.575 4.340 0.000 0.000 0.266 322 R C -1.972 174.297 176.300 -0.051 0.000 0.981 322 R CA -0.375 55.693 56.100 -0.054 0.000 0.845 322 R CB 1.026 31.300 30.300 -0.044 0.000 1.498 322 R HN -0.001 nan 8.270 nan 0.000 0.437 323 V N -1.443 118.445 119.914 -0.044 0.000 3.188 323 V HA 0.798 4.918 4.120 0.000 0.000 0.305 323 V C -1.546 174.520 176.094 -0.046 0.000 1.232 323 V CA -0.743 61.527 62.300 -0.051 0.000 1.043 323 V CB 2.138 33.936 31.823 -0.042 0.000 1.068 323 V HN 0.404 nan 8.190 nan 0.000 0.439 324 V N 3.327 123.204 119.914 -0.062 0.000 2.482 324 V HA 0.693 4.813 4.120 0.000 0.000 0.295 324 V C -0.958 175.088 176.094 -0.079 0.000 1.026 324 V CA -0.075 62.188 62.300 -0.063 0.000 0.856 324 V CB 1.209 32.995 31.823 -0.062 0.000 1.001 324 V HN 0.802 nan 8.190 nan 0.000 0.424 325 I N 5.527 126.042 120.570 -0.092 0.000 2.730 325 I HA 0.624 4.794 4.170 0.000 0.000 0.298 325 I C 0.019 175.958 176.117 -0.297 0.000 1.089 325 I CA -0.309 60.904 61.300 -0.145 0.000 1.041 325 I CB 2.272 40.215 38.000 -0.095 0.000 1.235 325 I HN 0.724 nan 8.210 nan 0.000 0.423 326 N N 3.175 121.658 118.700 -0.362 0.000 3.369 326 N HA 0.375 5.115 4.740 0.000 0.000 0.362 326 N C 0.053 175.184 175.510 -0.632 0.000 1.523 326 N CA -0.638 52.128 53.050 -0.473 0.000 0.684 326 N CB 0.594 38.953 38.487 -0.213 0.000 1.796 326 N HN 0.224 nan 8.380 nan 0.000 0.641 327 K N -0.361 119.848 120.400 -0.319 0.000 2.487 327 K HA 0.203 4.523 4.320 0.000 0.000 0.192 327 K C -0.070 176.539 176.600 0.014 0.000 1.027 327 K CA 0.786 57.042 56.287 -0.051 0.000 1.054 327 K CB 0.146 32.707 32.500 0.102 0.000 0.824 327 K HN 0.411 nan 8.250 nan 0.000 0.510 328 D N -1.269 119.114 120.400 -0.027 0.000 2.415 328 D HA 0.078 4.718 4.640 0.000 0.000 0.269 328 D C -0.084 176.247 176.300 0.053 0.000 1.099 328 D CA 0.493 54.506 54.000 0.023 0.000 0.865 328 D CB 1.061 41.872 40.800 0.018 0.000 1.359 328 D HN -0.081 nan 8.370 nan 0.000 0.506 329 T N 0.110 114.682 114.554 0.030 0.000 2.906 329 T HA 0.533 4.883 4.350 0.000 0.000 0.295 329 T C -0.604 174.125 174.700 0.047 0.000 1.061 329 T CA -0.347 61.805 62.100 0.088 0.000 1.000 329 T CB 2.730 71.631 68.868 0.055 0.000 1.103 329 T HN -0.271 nan 8.240 nan 0.000 0.486 330 T N 2.118 116.711 114.554 0.065 0.000 2.876 330 T HA 0.759 5.109 4.350 0.000 0.000 0.289 330 T C -0.846 173.677 174.700 -0.294 0.000 1.014 330 T CA -0.635 61.402 62.100 -0.106 0.000 0.986 330 T CB 1.731 70.556 68.868 -0.072 0.000 1.021 330 T HN 0.605 nan 8.240 nan 0.000 0.458 331 T N 2.292 116.713 114.554 -0.222 0.000 2.993 331 T HA 0.507 4.857 4.350 0.000 0.000 0.312 331 T C -0.607 173.997 174.700 -0.162 0.000 1.115 331 T CA -0.578 61.395 62.100 -0.211 0.000 1.027 331 T CB 0.982 69.771 68.868 -0.132 0.000 1.116 331 T HN 0.455 nan 8.240 nan 0.000 0.464 332 I N 3.283 123.756 120.570 -0.161 0.000 2.331 332 I HA 0.335 4.505 4.170 0.000 0.000 0.292 332 I C 1.397 177.464 176.117 -0.083 0.000 0.998 332 I CA -0.693 60.541 61.300 -0.111 0.000 1.267 332 I CB 1.372 39.309 38.000 -0.106 0.000 1.386 332 I HN 0.696 nan 8.210 nan 0.000 0.476 333 I N 3.305 123.834 120.570 -0.067 0.000 2.226 333 I HA -0.149 4.021 4.170 0.000 0.000 0.245 333 I C 0.263 176.351 176.117 -0.048 0.000 1.100 333 I CA 1.493 62.761 61.300 -0.054 0.000 1.374 333 I CB -0.011 37.961 38.000 -0.048 0.000 1.057 333 I HN 0.682 nan 8.210 nan 0.000 0.413 334 D N -0.001 120.370 120.400 -0.048 0.000 2.104 334 D HA 0.104 4.744 4.640 0.000 0.000 0.144 334 D C -0.455 175.823 176.300 -0.038 0.000 1.137 334 D CA -0.088 53.888 54.000 -0.040 0.000 1.014 334 D CB 0.232 41.011 40.800 -0.034 0.000 2.540 334 D HN 0.108 nan 8.370 nan 0.000 0.548 335 G N 1.944 110.724 108.800 -0.033 0.000 2.365 335 G HA2 0.414 4.374 3.960 0.000 0.000 0.293 335 G HA3 0.414 4.374 3.960 0.000 0.000 0.293 335 G C 0.549 175.439 174.900 -0.017 0.000 1.128 335 G CA -0.388 44.698 45.100 -0.024 0.000 0.971 335 G HN 0.378 nan 8.290 nan 0.000 0.422 336 V N 2.959 122.863 119.914 -0.017 0.000 2.416 336 V HA 0.339 4.459 4.120 0.000 0.000 0.260 336 V C 1.144 177.237 176.094 -0.001 0.000 1.018 336 V CA 0.710 63.003 62.300 -0.011 0.000 1.120 336 V CB -0.202 31.613 31.823 -0.013 0.000 1.081 336 V HN 0.807 nan 8.190 nan 0.000 0.474 337 G N 3.657 112.457 108.800 -0.001 0.000 2.737 337 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 337 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 337 G C -0.536 174.365 174.900 0.002 0.000 1.482 337 G CA -0.605 44.497 45.100 0.004 0.000 1.017 337 G HN 0.615 nan 8.290 nan 0.000 0.529 338 E N 1.140 121.343 120.200 0.004 0.000 2.565 338 E HA -0.072 4.278 4.350 0.000 0.000 0.268 338 E C 0.509 177.110 176.600 0.003 0.000 1.000 338 E CA 0.363 56.765 56.400 0.003 0.000 0.964 338 E CB 1.100 30.802 29.700 0.005 0.000 0.955 338 E HN 0.515 nan 8.360 nan 0.000 0.459 339 E N 1.455 121.656 120.200 0.001 0.000 2.274 339 E HA -0.115 4.235 4.350 0.000 0.000 0.194 339 E C 1.694 178.296 176.600 0.003 0.000 0.996 339 E CA 0.985 57.386 56.400 0.001 0.000 0.840 339 E CB -0.115 29.585 29.700 0.000 0.000 0.772 339 E HN 0.580 nan 8.360 nan 0.000 0.491 340 A N 0.958 123.780 122.820 0.003 0.000 1.978 340 A HA -0.124 4.196 4.320 0.000 0.000 0.220 340 A C 2.288 179.875 177.584 0.005 0.000 1.170 340 A CA 1.896 53.935 52.037 0.004 0.000 0.636 340 A CB -0.629 18.374 19.000 0.004 0.000 0.810 340 A HN 0.298 nan 8.150 nan 0.000 0.448 341 A N 0.026 122.849 122.820 0.005 0.000 1.843 341 A HA 0.074 4.394 4.320 0.000 0.000 0.213 341 A C 2.061 179.648 177.584 0.006 0.000 1.202 341 A CA 1.120 53.160 52.037 0.006 0.000 0.607 341 A CB -0.619 18.386 19.000 0.007 0.000 0.847 341 A HN 0.443 nan 8.150 nan 0.000 0.445 342 I N -0.386 120.187 120.570 0.005 0.000 2.043 342 I HA -0.376 3.794 4.170 0.000 0.000 0.231 342 I C 2.616 178.735 176.117 0.005 0.000 1.024 342 I CA 1.989 63.291 61.300 0.004 0.000 1.309 342 I CB -0.720 37.282 38.000 0.002 0.000 1.030 342 I HN 0.285 nan 8.210 nan 0.000 0.389 343 Q N 0.945 120.747 119.800 0.004 0.000 2.368 343 Q HA -0.117 4.223 4.340 0.000 0.000 0.210 343 Q C 2.024 178.027 176.000 0.005 0.000 0.982 343 Q CA 1.459 57.264 55.803 0.004 0.000 0.884 343 Q CB -0.812 27.928 28.738 0.003 0.000 0.933 343 Q HN 0.680 nan 8.270 nan 0.000 0.460 344 G N 0.015 108.818 108.800 0.005 0.000 2.404 344 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 344 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 344 G C 1.419 176.323 174.900 0.007 0.000 1.189 344 G CA 0.022 45.126 45.100 0.006 0.000 0.789 344 G HN 0.127 nan 8.290 nan 0.000 0.533 345 R N 0.213 120.717 120.500 0.008 0.000 2.293 345 R HA 0.016 4.356 4.340 0.000 0.000 0.219 345 R C 2.404 178.709 176.300 0.009 0.000 1.091 345 R CA 0.477 56.582 56.100 0.009 0.000 1.004 345 R CB -0.431 29.875 30.300 0.010 0.000 0.865 345 R HN 0.394 nan 8.270 nan 0.000 0.469 346 V N -0.181 119.737 119.914 0.008 0.000 2.374 346 V HA -0.030 4.090 4.120 0.000 0.000 0.241 346 V C 2.439 178.538 176.094 0.007 0.000 1.034 346 V CA 1.347 63.651 62.300 0.008 0.000 1.037 346 V CB -0.786 31.041 31.823 0.006 0.000 0.682 346 V HN 0.226 nan 8.190 nan 0.000 0.463 347 A N 1.367 124.191 122.820 0.007 0.000 1.927 347 A HA -0.353 3.967 4.320 0.000 0.000 0.220 347 A C 2.124 179.712 177.584 0.007 0.000 1.185 347 A CA 2.580 54.621 52.037 0.006 0.000 0.639 347 A CB -0.677 18.327 19.000 0.006 0.000 0.820 347 A HN 0.775 nan 8.150 nan 0.000 0.451 348 Q N -0.000 119.804 119.800 0.007 0.000 2.437 348 Q HA 0.054 4.394 4.340 0.000 0.000 0.210 348 Q C 1.377 177.382 176.000 0.008 0.000 0.972 348 Q CA 1.678 57.486 55.803 0.007 0.000 0.903 348 Q CB -0.748 27.995 28.738 0.007 0.000 0.967 348 Q HN 0.694 nan 8.270 nan 0.000 0.486 349 I N -0.164 120.411 120.570 0.009 0.000 3.251 349 I HA -0.053 4.117 4.170 0.000 0.000 0.277 349 I C 1.776 177.898 176.117 0.009 0.000 1.268 349 I CA 0.012 61.318 61.300 0.010 0.000 1.449 349 I CB -0.165 37.842 38.000 0.011 0.000 1.083 349 I HN 0.142 nan 8.210 nan 0.000 0.464 350 R N 0.860 121.365 120.500 0.009 0.000 2.105 350 R HA -0.216 4.124 4.340 0.000 0.000 0.239 350 R C 2.159 178.464 176.300 0.009 0.000 1.135 350 R CA 1.352 57.457 56.100 0.008 0.000 0.967 350 R CB -0.680 29.625 30.300 0.008 0.000 0.861 350 R HN 0.367 nan 8.270 nan 0.000 0.442 351 Q N 1.337 121.142 119.800 0.008 0.000 2.083 351 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 351 Q C 1.922 177.928 176.000 0.009 0.000 0.969 351 Q CA 1.663 57.471 55.803 0.008 0.000 0.838 351 Q CB -0.140 28.603 28.738 0.007 0.000 0.900 351 Q HN 0.411 nan 8.270 nan 0.000 0.436 352 Q N 0.098 119.904 119.800 0.009 0.000 2.045 352 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 352 Q C 2.103 178.110 176.000 0.011 0.000 0.991 352 Q CA 1.882 57.691 55.803 0.009 0.000 0.851 352 Q CB -0.382 28.361 28.738 0.009 0.000 0.911 352 Q HN 0.435 nan 8.270 nan 0.000 0.418 353 I N 1.449 122.027 120.570 0.012 0.000 2.082 353 I HA -0.288 3.882 4.170 0.000 0.000 0.221 353 I C 1.039 177.165 176.117 0.015 0.000 1.010 353 I CA 1.162 62.470 61.300 0.014 0.000 1.322 353 I CB -0.798 37.209 38.000 0.012 0.000 1.044 353 I HN 0.355 nan 8.210 nan 0.000 0.384 354 E N 2.715 122.923 120.200 0.014 0.000 2.070 354 E HA -0.055 4.295 4.350 0.000 0.000 0.249 354 E C -0.286 176.323 176.600 0.015 0.000 1.247 354 E CA 0.173 56.582 56.400 0.014 0.000 1.009 354 E CB -0.307 29.401 29.700 0.012 0.000 1.093 354 E HN 0.273 nan 8.360 nan 0.000 0.443 355 E N 1.907 122.117 120.200 0.017 0.000 2.277 355 E HA 0.459 4.809 4.350 0.000 0.000 0.266 355 E C -0.259 176.353 176.600 0.020 0.000 0.901 355 E CA -0.615 55.795 56.400 0.017 0.000 0.782 355 E CB 1.567 31.276 29.700 0.016 0.000 1.228 355 E HN 0.286 nan 8.360 nan 0.000 0.424 356 A N 2.280 125.110 122.820 0.018 0.000 2.238 356 A HA 0.071 4.391 4.320 0.000 0.000 0.208 356 A C 1.148 178.746 177.584 0.023 0.000 1.177 356 A CA 0.994 53.043 52.037 0.019 0.000 0.804 356 A CB -0.292 18.718 19.000 0.016 0.000 0.823 356 A HN 0.600 nan 8.150 nan 0.000 0.482 357 T N -1.653 112.915 114.554 0.024 0.000 3.040 357 T HA 0.043 4.393 4.350 0.000 0.000 0.252 357 T C 1.607 176.333 174.700 0.044 0.000 1.064 357 T CA 0.917 63.036 62.100 0.031 0.000 1.110 357 T CB 0.019 68.903 68.868 0.025 0.000 0.921 357 T HN 0.608 nan 8.240 nan 0.000 0.480 358 S N 1.160 116.884 115.700 0.041 0.000 4.121 358 S HA -0.310 4.160 4.470 0.000 0.000 0.536 358 S C 0.316 174.954 174.600 0.064 0.000 1.276 358 S CA 2.078 60.306 58.200 0.046 0.000 3.653 358 S CB -1.655 61.570 63.200 0.042 0.000 1.971 358 S HN 0.686 nan 8.310 nan 0.000 0.457 359 D N 0.080 120.523 120.400 0.071 0.000 2.383 359 D HA 0.216 4.856 4.640 0.000 0.000 0.252 359 D C 0.810 177.219 176.300 0.182 0.000 1.166 359 D CA 0.639 54.693 54.000 0.091 0.000 0.879 359 D CB 0.464 41.299 40.800 0.058 0.000 1.164 359 D HN 0.596 nan 8.370 nan 0.000 0.462 360 Y N 2.506 122.809 120.300 0.005 0.000 4.174 360 Y HA -0.366 4.184 4.550 0.000 0.000 0.342 360 Y C 0.984 176.886 175.900 0.003 0.000 1.178 360 Y CA 1.761 59.862 58.100 0.001 0.000 1.879 360 Y CB -1.638 36.820 38.460 -0.004 0.000 0.896 360 Y HN 0.629 nan 8.280 nan 0.000 0.429 361 D N -0.249 120.229 120.400 0.130 0.000 2.191 361 D HA 0.012 4.652 4.640 0.000 0.000 0.221 361 D C 1.891 178.217 176.300 0.043 0.000 1.006 361 D CA 1.761 55.782 54.000 0.035 0.000 0.910 361 D CB -0.220 40.598 40.800 0.030 0.000 1.031 361 D HN 0.401 nan 8.370 nan 0.000 0.447 362 R N 0.388 120.917 120.500 0.048 0.000 2.397 362 R HA -0.056 4.284 4.340 0.000 0.000 0.213 362 R C 1.755 178.083 176.300 0.047 0.000 1.102 362 R CA 0.683 56.806 56.100 0.039 0.000 1.040 362 R CB -0.159 30.162 30.300 0.035 0.000 0.844 362 R HN 0.497 nan 8.270 nan 0.000 0.478 363 E N 1.173 121.418 120.200 0.075 0.000 2.022 363 E HA -0.091 4.259 4.350 0.000 0.000 0.193 363 E C 1.483 178.126 176.600 0.072 0.000 0.969 363 E CA 0.664 57.114 56.400 0.084 0.000 0.834 363 E CB -0.033 29.756 29.700 0.147 0.000 0.798 363 E HN 0.167 nan 8.360 nan 0.000 0.467 364 K N 1.056 121.509 120.400 0.089 0.000 2.360 364 K HA -0.108 4.212 4.320 0.000 0.000 0.201 364 K C 2.099 178.720 176.600 0.036 0.000 1.046 364 K CA 0.443 56.766 56.287 0.060 0.000 0.940 364 K CB -0.085 32.438 32.500 0.037 0.000 0.748 364 K HN 0.150 nan 8.250 nan 0.000 0.465 365 L N 0.701 121.943 121.223 0.031 0.000 1.971 365 L HA -0.230 4.110 4.340 0.000 0.000 0.208 365 L C 1.943 178.828 176.870 0.024 0.000 1.083 365 L CA 1.406 56.260 54.840 0.022 0.000 0.753 365 L CB -0.153 41.917 42.059 0.019 0.000 0.893 365 L HN 0.064 nan 8.230 nan 0.000 0.436 366 Q N 0.150 119.964 119.800 0.024 0.000 2.376 366 Q HA -0.277 4.063 4.340 0.000 0.000 0.211 366 Q C 1.718 177.731 176.000 0.021 0.000 0.986 366 Q CA 1.598 57.412 55.803 0.019 0.000 0.886 366 Q CB -0.316 28.431 28.738 0.015 0.000 0.927 366 Q HN 0.540 nan 8.270 nan 0.000 0.457 367 E N 0.321 120.538 120.200 0.028 0.000 2.012 367 E HA -0.266 4.084 4.350 0.000 0.000 0.197 367 E C 2.017 178.636 176.600 0.032 0.000 1.007 367 E CA 1.166 57.585 56.400 0.032 0.000 0.816 367 E CB -0.067 29.659 29.700 0.043 0.000 0.762 367 E HN 0.273 nan 8.360 nan 0.000 0.451 368 R N 0.277 120.798 120.500 0.035 0.000 2.091 368 R HA -0.156 4.184 4.340 0.000 0.000 0.238 368 R C 2.337 178.652 176.300 0.025 0.000 1.136 368 R CA 1.637 57.758 56.100 0.036 0.000 0.959 368 R CB -0.358 29.964 30.300 0.037 0.000 0.856 368 R HN 0.169 nan 8.270 nan 0.000 0.437 369 V N 1.293 121.220 119.914 0.021 0.000 2.278 369 V HA -0.319 3.801 4.120 0.000 0.000 0.251 369 V C 2.574 178.675 176.094 0.012 0.000 1.062 369 V CA 2.162 64.471 62.300 0.015 0.000 1.038 369 V CB -0.980 30.851 31.823 0.014 0.000 0.646 369 V HN 0.570 nan 8.190 nan 0.000 0.447 370 A N -0.611 122.216 122.820 0.012 0.000 1.930 370 A HA -0.183 4.137 4.320 0.000 0.000 0.217 370 A C 2.280 179.868 177.584 0.007 0.000 1.175 370 A CA 1.735 53.777 52.037 0.008 0.000 0.627 370 A CB -0.372 18.634 19.000 0.009 0.000 0.815 370 A HN 0.568 nan 8.150 nan 0.000 0.443 371 K N -0.456 119.950 120.400 0.011 0.000 2.296 371 K HA 0.180 4.500 4.320 0.000 0.000 0.200 371 K C 0.931 177.532 176.600 0.002 0.000 1.048 371 K CA 0.439 56.730 56.287 0.007 0.000 0.966 371 K CB -0.123 32.388 32.500 0.018 0.000 0.754 371 K HN 0.418 nan 8.250 nan 0.000 0.466 372 L N -0.135 121.093 121.223 0.007 0.000 2.645 372 L HA 0.087 4.427 4.340 0.000 0.000 0.235 372 L C 1.088 177.959 176.870 0.001 0.000 1.150 372 L CA 0.083 54.926 54.840 0.005 0.000 0.911 372 L CB 0.058 42.123 42.059 0.010 0.000 1.077 372 L HN 0.182 nan 8.230 nan 0.000 0.438 373 A N -1.636 121.183 122.820 -0.001 0.000 2.557 373 A HA 0.169 4.489 4.320 0.000 0.000 0.183 373 A C 1.116 178.698 177.584 -0.004 0.000 1.851 373 A CA 0.272 52.307 52.037 -0.003 0.000 1.521 373 A CB -0.994 18.005 19.000 -0.001 0.000 1.343 373 A HN 0.279 nan 8.150 nan 0.000 0.335 374 G N -0.149 108.650 108.800 -0.002 0.000 2.873 374 G HA2 0.564 4.524 3.960 0.000 0.000 0.170 374 G HA3 0.564 4.524 3.960 0.000 0.000 0.170 374 G C 0.509 175.406 174.900 -0.004 0.000 1.608 374 G CA 0.232 45.330 45.100 -0.003 0.000 1.084 374 G HN 1.646 nan 8.290 nan 0.000 0.563 375 G N -2.334 106.464 108.800 -0.003 0.000 2.718 375 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 375 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 375 G C -1.798 173.101 174.900 -0.002 0.000 1.421 375 G CA -0.317 44.781 45.100 -0.004 0.000 0.902 375 G HN 0.639 nan 8.290 nan 0.000 0.501 376 V N 0.369 120.283 119.914 -0.001 0.000 2.483 376 V HA 0.835 4.955 4.120 0.000 0.000 0.295 376 V C 0.427 176.522 176.094 0.001 0.000 1.035 376 V CA -0.358 61.944 62.300 0.003 0.000 0.896 376 V CB 1.329 33.157 31.823 0.008 0.000 0.986 376 V HN 1.257 nan 8.190 nan 0.000 0.447 377 A N 4.020 126.840 122.820 0.001 0.000 2.413 377 A HA 0.956 5.276 4.320 0.000 0.000 0.307 377 A C -1.239 176.346 177.584 0.002 0.000 1.087 377 A CA -0.595 51.442 52.037 0.000 0.000 0.750 377 A CB 2.086 21.085 19.000 -0.002 0.000 1.296 377 A HN 0.667 nan 8.150 nan 0.000 0.423 378 V N 2.059 121.975 119.914 0.003 0.000 2.841 378 V HA 0.489 4.609 4.120 0.000 0.000 0.310 378 V C -0.760 175.337 176.094 0.005 0.000 1.090 378 V CA -0.266 62.037 62.300 0.005 0.000 0.930 378 V CB 1.921 33.748 31.823 0.008 0.000 1.014 378 V HN 0.795 nan 8.190 nan 0.000 0.425 379 I N 3.346 123.920 120.570 0.007 0.000 2.474 379 I HA 0.511 4.681 4.170 0.000 0.000 0.294 379 I C -0.369 175.754 176.117 0.009 0.000 1.005 379 I CA -0.754 60.550 61.300 0.008 0.000 1.113 379 I CB 2.124 40.129 38.000 0.009 0.000 1.289 379 I HN 0.487 nan 8.210 nan 0.000 0.436 380 K N 5.266 125.670 120.400 0.007 0.000 2.307 380 K HA 0.520 4.840 4.320 0.000 0.000 0.263 380 K C -0.997 175.608 176.600 0.007 0.000 0.973 380 K CA -0.666 55.626 56.287 0.008 0.000 0.846 380 K CB 2.349 34.853 32.500 0.006 0.000 1.100 380 K HN 0.267 nan 8.250 nan 0.000 0.438 381 V N 2.067 121.986 119.914 0.009 0.000 2.649 381 V HA 0.275 4.395 4.120 0.000 0.000 0.292 381 V C 0.807 176.905 176.094 0.006 0.000 1.055 381 V CA -0.568 61.737 62.300 0.008 0.000 1.023 381 V CB 1.378 33.207 31.823 0.010 0.000 0.992 381 V HN 0.911 nan 8.190 nan 0.000 0.480 382 G N 2.480 111.283 108.800 0.005 0.000 2.348 382 G HA2 0.716 4.676 3.960 0.000 0.000 0.312 382 G HA3 0.716 4.676 3.960 0.000 0.000 0.312 382 G C -0.540 174.362 174.900 0.003 0.000 1.126 382 G CA 0.089 45.191 45.100 0.003 0.000 0.865 382 G HN 1.340 nan 8.290 nan 0.000 0.474 383 A N 0.554 123.376 122.820 0.003 0.000 2.573 383 A HA 0.712 5.032 4.320 0.000 0.000 0.299 383 A C 0.520 178.105 177.584 0.002 0.000 1.060 383 A CA 0.338 52.376 52.037 0.002 0.000 0.736 383 A CB 0.648 19.650 19.000 0.003 0.000 1.280 383 A HN 1.774 nan 8.150 nan 0.000 0.401 384 A N 1.196 124.017 122.820 0.001 0.000 1.854 384 A HA 0.346 4.666 4.320 0.000 0.000 0.214 384 A C 1.589 179.174 177.584 0.001 0.000 1.192 384 A CA 2.441 54.478 52.037 0.001 0.000 0.611 384 A CB -0.854 18.145 19.000 -0.000 0.000 0.832 384 A HN 1.968 nan 8.150 nan 0.000 0.442 385 T N -3.574 110.980 114.554 0.000 0.000 2.867 385 T HA 0.441 4.791 4.350 0.000 0.000 0.286 385 T C 0.753 175.454 174.700 0.002 0.000 1.022 385 T CA 0.229 62.329 62.100 0.001 0.000 0.933 385 T CB 1.408 70.275 68.868 -0.001 0.000 1.280 385 T HN 0.338 nan 8.240 nan 0.000 0.566 386 E N -0.600 119.602 120.200 0.002 0.000 2.162 386 E HA -0.019 4.331 4.350 0.000 0.000 0.193 386 E C 2.052 178.654 176.600 0.004 0.000 0.953 386 E CA 0.617 57.020 56.400 0.005 0.000 0.849 386 E CB 0.013 29.717 29.700 0.007 0.000 0.810 386 E HN 0.553 nan 8.360 nan 0.000 0.470 387 V N -0.590 119.324 119.914 0.001 0.000 3.186 387 V HA -0.109 4.011 4.120 0.000 0.000 0.270 387 V C 1.755 177.847 176.094 -0.002 0.000 1.149 387 V CA 1.964 64.263 62.300 -0.002 0.000 1.160 387 V CB -0.396 31.423 31.823 -0.007 0.000 0.758 387 V HN 0.260 nan 8.190 nan 0.000 0.516 388 E N -0.158 120.041 120.200 -0.001 0.000 2.175 388 E HA -0.053 4.297 4.350 0.000 0.000 0.195 388 E C 2.036 178.637 176.600 0.001 0.000 0.934 388 E CA 0.725 57.125 56.400 -0.001 0.000 0.870 388 E CB -0.068 29.632 29.700 -0.001 0.000 0.838 388 E HN 0.454 nan 8.360 nan 0.000 0.474 389 M N 1.672 121.274 119.600 0.003 0.000 2.144 389 M HA -0.195 4.285 4.480 0.000 0.000 0.260 389 M C 1.526 177.830 176.300 0.006 0.000 1.067 389 M CA 1.639 56.942 55.300 0.005 0.000 1.095 389 M CB -0.043 32.560 32.600 0.006 0.000 1.365 389 M HN -0.061 nan 8.290 nan 0.000 0.406 390 K N -0.341 120.062 120.400 0.006 0.000 1.968 390 K HA -0.194 4.126 4.320 0.000 0.000 0.215 390 K C 1.904 178.507 176.600 0.004 0.000 1.040 390 K CA 1.716 58.007 56.287 0.007 0.000 0.959 390 K CB -0.876 31.629 32.500 0.008 0.000 0.740 390 K HN 0.316 nan 8.250 nan 0.000 0.443 391 E N 1.817 122.018 120.200 0.001 0.000 2.149 391 E HA -0.305 4.045 4.350 0.000 0.000 0.215 391 E C 1.883 178.483 176.600 0.000 0.000 1.055 391 E CA 2.268 58.667 56.400 -0.001 0.000 0.870 391 E CB -0.202 29.496 29.700 -0.004 0.000 0.764 391 E HN 0.152 nan 8.360 nan 0.000 0.463 392 K N 0.760 121.162 120.400 0.002 0.000 1.971 392 K HA -0.197 4.123 4.320 0.000 0.000 0.221 392 K C 2.184 178.789 176.600 0.008 0.000 1.050 392 K CA 2.408 58.698 56.287 0.004 0.000 0.967 392 K CB -0.613 31.889 32.500 0.004 0.000 0.733 392 K HN 0.154 nan 8.250 nan 0.000 0.445 393 K N -0.348 120.058 120.400 0.010 0.000 2.127 393 K HA -0.234 4.086 4.320 0.000 0.000 0.208 393 K C 1.806 178.417 176.600 0.018 0.000 1.047 393 K CA 1.529 57.825 56.287 0.015 0.000 0.927 393 K CB -0.371 32.138 32.500 0.015 0.000 0.716 393 K HN 0.301 nan 8.250 nan 0.000 0.450 394 A N 1.526 124.352 122.820 0.010 0.000 1.829 394 A HA -0.219 4.101 4.320 0.000 0.000 0.216 394 A C 2.045 179.630 177.584 0.002 0.000 1.207 394 A CA 1.944 53.983 52.037 0.003 0.000 0.622 394 A CB -0.776 18.221 19.000 -0.005 0.000 0.846 394 A HN 0.389 nan 8.150 nan 0.000 0.447 395 R N -0.683 119.816 120.500 -0.001 0.000 2.140 395 R HA -0.175 4.165 4.340 0.000 0.000 0.250 395 R C 1.976 178.287 176.300 0.017 0.000 1.150 395 R CA 1.667 57.767 56.100 0.000 0.000 0.966 395 R CB -0.984 29.317 30.300 0.000 0.000 0.869 395 R HN 0.429 nan 8.270 nan 0.000 0.445 396 V N 1.420 121.349 119.914 0.024 0.000 2.317 396 V HA -0.290 3.830 4.120 0.000 0.000 0.251 396 V C 2.129 178.264 176.094 0.069 0.000 1.065 396 V CA 2.080 64.402 62.300 0.037 0.000 1.049 396 V CB -0.546 31.296 31.823 0.031 0.000 0.651 396 V HN 0.408 nan 8.190 nan 0.000 0.450 397 E N -0.095 120.157 120.200 0.087 0.000 2.047 397 E HA -0.213 4.137 4.350 0.000 0.000 0.191 397 E C 1.992 178.763 176.600 0.284 0.000 0.987 397 E CA 1.359 57.876 56.400 0.195 0.000 0.799 397 E CB -0.316 29.499 29.700 0.191 0.000 0.752 397 E HN 0.607 nan 8.360 nan 0.000 0.449 398 D N 1.089 121.514 120.400 0.041 0.000 2.230 398 D HA -0.261 4.379 4.640 0.000 0.000 0.189 398 D C 1.899 178.261 176.300 0.103 0.000 1.006 398 D CA 1.926 55.905 54.000 -0.035 0.000 0.853 398 D CB -0.569 40.207 40.800 -0.040 0.000 0.959 398 D HN 0.216 nan 8.370 nan 0.000 0.449 399 A N 1.037 123.907 122.820 0.083 0.000 1.873 399 A HA -0.180 4.140 4.320 0.000 0.000 0.218 399 A C 2.156 179.801 177.584 0.101 0.000 1.193 399 A CA 1.385 53.466 52.037 0.074 0.000 0.629 399 A CB -0.894 18.133 19.000 0.046 0.000 0.826 399 A HN 0.314 nan 8.150 nan 0.000 0.447 400 L N -0.567 120.731 121.223 0.125 0.000 2.051 400 L HA -0.260 4.080 4.340 0.000 0.000 0.214 400 L C 2.262 179.160 176.870 0.047 0.000 1.076 400 L CA 2.918 57.800 54.840 0.070 0.000 0.758 400 L CB -1.380 40.709 42.059 0.051 0.000 0.890 400 L HN 0.590 nan 8.230 nan 0.000 0.433 401 H N -0.168 118.907 119.070 0.009 0.000 2.260 401 H HA 0.030 4.586 4.556 0.000 0.000 0.304 401 H C 2.266 177.600 175.328 0.011 0.000 1.059 401 H CA 1.511 57.566 56.048 0.011 0.000 1.305 401 H CB -0.776 28.994 29.762 0.013 0.000 1.388 401 H HN 0.411 nan 8.280 nan 0.000 0.496 402 A N 0.596 123.514 122.820 0.164 0.000 1.906 402 A HA -0.352 3.968 4.320 0.000 0.000 0.222 402 A C 2.567 180.184 177.584 0.055 0.000 1.282 402 A CA 3.696 55.783 52.037 0.084 0.000 0.675 402 A CB -1.682 17.352 19.000 0.058 0.000 0.838 402 A HN 0.706 nan 8.150 nan 0.000 0.469 403 T N -2.190 112.391 114.554 0.045 0.000 2.597 403 T HA -0.291 4.059 4.350 0.000 0.000 0.267 403 T C 1.891 176.603 174.700 0.019 0.000 1.053 403 T CA 1.525 63.640 62.100 0.025 0.000 1.165 403 T CB -0.566 68.312 68.868 0.017 0.000 0.863 403 T HN 0.460 nan 8.240 nan 0.000 0.427 404 R N 1.915 122.423 120.500 0.013 0.000 2.153 404 R HA -0.066 4.274 4.340 0.000 0.000 0.252 404 R C 2.766 179.074 176.300 0.014 0.000 1.158 404 R CA 1.736 57.837 56.100 0.001 0.000 0.975 404 R CB -1.358 28.927 30.300 -0.024 0.000 0.871 404 R HN 0.692 nan 8.270 nan 0.000 0.450 405 A N 0.319 123.156 122.820 0.029 0.000 1.935 405 A HA 0.168 4.488 4.320 0.000 0.000 0.214 405 A C 2.344 179.940 177.584 0.020 0.000 1.178 405 A CA 1.077 53.132 52.037 0.029 0.000 0.640 405 A CB -0.342 18.683 19.000 0.042 0.000 0.825 405 A HN 0.308 nan 8.150 nan 0.000 0.447 406 A N -0.239 122.592 122.820 0.019 0.000 1.902 406 A HA 0.000 4.320 4.320 0.000 0.000 0.217 406 A C 2.199 179.790 177.584 0.010 0.000 1.181 406 A CA 1.790 53.836 52.037 0.014 0.000 0.623 406 A CB -0.925 18.084 19.000 0.014 0.000 0.818 406 A HN 0.341 nan 8.150 nan 0.000 0.443 407 V N 1.204 121.124 119.914 0.010 0.000 2.255 407 V HA -0.309 3.811 4.120 0.000 0.000 0.247 407 V C 2.593 178.691 176.094 0.007 0.000 1.051 407 V CA 2.448 64.752 62.300 0.007 0.000 1.018 407 V CB -0.982 30.844 31.823 0.005 0.000 0.641 407 V HN 0.922 nan 8.190 nan 0.000 0.445 408 E N 0.188 120.392 120.200 0.008 0.000 2.285 408 E HA -0.184 4.166 4.350 0.000 0.000 0.194 408 E C 1.773 178.378 176.600 0.007 0.000 0.997 408 E CA 1.385 57.790 56.400 0.008 0.000 0.845 408 E CB -0.027 29.679 29.700 0.010 0.000 0.782 408 E HN 0.704 nan 8.360 nan 0.000 0.491 409 E N 0.260 120.465 120.200 0.008 0.000 2.714 409 E HA 0.210 4.560 4.350 0.000 0.000 0.219 409 E C 0.215 176.817 176.600 0.004 0.000 0.979 409 E CA 0.283 56.686 56.400 0.005 0.000 1.092 409 E CB 0.741 30.443 29.700 0.003 0.000 1.049 409 E HN 0.358 nan 8.360 nan 0.000 0.487 410 G N 0.220 109.023 108.800 0.006 0.000 2.750 410 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 410 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 410 G C -0.212 174.692 174.900 0.006 0.000 1.367 410 G CA -0.313 44.790 45.100 0.005 0.000 0.871 410 G HN 0.731 nan 8.290 nan 0.000 0.560 411 V N -3.451 116.467 119.914 0.006 0.000 3.182 411 V HA 1.002 5.122 4.120 0.000 0.000 0.308 411 V C 0.520 176.618 176.094 0.007 0.000 1.240 411 V CA 0.183 62.487 62.300 0.007 0.000 1.063 411 V CB 1.167 32.994 31.823 0.008 0.000 1.076 411 V HN 2.584 nan 8.190 nan 0.000 0.446 412 V N -2.774 117.145 119.914 0.007 0.000 3.202 412 V HA 1.005 5.125 4.120 0.000 0.000 0.306 412 V C 0.250 176.351 176.094 0.011 0.000 1.283 412 V CA -0.738 61.568 62.300 0.009 0.000 1.065 412 V CB 1.256 33.084 31.823 0.008 0.000 1.079 412 V HN 2.346 nan 8.190 nan 0.000 0.448 413 A N 1.005 123.834 122.820 0.015 0.000 2.522 413 A HA 0.629 4.949 4.320 0.000 0.000 0.256 413 A C 0.960 178.551 177.584 0.011 0.000 1.086 413 A CA 0.688 52.735 52.037 0.016 0.000 0.763 413 A CB -0.685 18.330 19.000 0.025 0.000 1.024 413 A HN 2.079 nan 8.150 nan 0.000 0.502 414 G N 1.261 110.065 108.800 0.006 0.000 2.486 414 G HA2 0.483 4.443 3.960 0.000 0.000 0.272 414 G HA3 0.483 4.443 3.960 0.000 0.000 0.272 414 G C 1.249 176.151 174.900 0.004 0.000 1.426 414 G CA 0.023 45.124 45.100 0.003 0.000 1.058 414 G HN 2.255 nan 8.290 nan 0.000 0.531 415 G N -2.151 106.650 108.800 0.002 0.000 2.187 415 G HA2 0.196 4.156 3.960 0.000 0.000 0.261 415 G HA3 0.196 4.156 3.960 0.000 0.000 0.261 415 G C 1.483 176.392 174.900 0.015 0.000 1.000 415 G CA 1.156 46.262 45.100 0.009 0.000 0.718 415 G HN 2.480 nan 8.290 nan 0.000 0.519 416 G N -2.199 106.607 108.800 0.011 0.000 2.249 416 G HA2 -0.076 3.884 3.960 0.000 0.000 0.273 416 G HA3 -0.076 3.884 3.960 0.000 0.000 0.273 416 G C 1.391 176.300 174.900 0.016 0.000 1.036 416 G CA 1.480 46.587 45.100 0.012 0.000 0.824 416 G HN 1.853 nan 8.290 nan 0.000 0.504 417 V N -0.266 119.659 119.914 0.019 0.000 2.379 417 V HA 0.257 4.377 4.120 0.000 0.000 0.243 417 V C 2.972 179.082 176.094 0.028 0.000 1.035 417 V CA 2.352 64.669 62.300 0.027 0.000 1.035 417 V CB -0.490 31.351 31.823 0.031 0.000 0.673 417 V HN 1.280 nan 8.190 nan 0.000 0.457 418 A N 0.308 123.142 122.820 0.022 0.000 1.870 418 A HA -0.294 4.026 4.320 0.000 0.000 0.219 418 A C 2.136 179.730 177.584 0.016 0.000 1.224 418 A CA 2.753 54.802 52.037 0.019 0.000 0.650 418 A CB -1.104 17.904 19.000 0.012 0.000 0.836 418 A HN 0.532 nan 8.150 nan 0.000 0.454 419 L N -0.815 120.416 121.223 0.012 0.000 1.970 419 L HA -0.169 4.171 4.340 0.000 0.000 0.212 419 L C 2.480 179.359 176.870 0.014 0.000 1.071 419 L CA 2.102 56.947 54.840 0.010 0.000 0.751 419 L CB -0.585 41.478 42.059 0.007 0.000 0.889 419 L HN 0.558 nan 8.230 nan 0.000 0.432 420 I N -1.373 119.208 120.570 0.018 0.000 2.315 420 I HA -0.380 3.790 4.170 0.000 0.000 0.251 420 I C 2.660 178.793 176.117 0.027 0.000 1.125 420 I CA 1.100 62.413 61.300 0.022 0.000 1.392 420 I CB -0.034 37.982 38.000 0.026 0.000 1.065 420 I HN 0.233 nan 8.210 nan 0.000 0.424 421 R N 0.446 120.964 120.500 0.029 0.000 2.055 421 R HA -0.113 4.227 4.340 0.000 0.000 0.228 421 R C 2.279 178.594 176.300 0.023 0.000 1.143 421 R CA 2.067 58.187 56.100 0.033 0.000 0.945 421 R CB -1.110 29.212 30.300 0.037 0.000 0.841 421 R HN 0.434 nan 8.270 nan 0.000 0.429 422 V N -0.144 119.781 119.914 0.018 0.000 2.828 422 V HA -0.105 4.015 4.120 0.000 0.000 0.260 422 V C 1.863 177.964 176.094 0.011 0.000 1.101 422 V CA 1.920 64.228 62.300 0.012 0.000 1.123 422 V CB -0.848 30.979 31.823 0.008 0.000 0.704 422 V HN 0.325 nan 8.190 nan 0.000 0.493 423 A N 1.687 124.514 122.820 0.013 0.000 1.858 423 A HA -0.160 4.160 4.320 0.000 0.000 0.216 423 A C 2.659 180.251 177.584 0.012 0.000 1.190 423 A CA 2.628 54.672 52.037 0.011 0.000 0.617 423 A CB -1.229 17.778 19.000 0.012 0.000 0.827 423 A HN 1.065 nan 8.150 nan 0.000 0.443 424 S N 0.113 115.822 115.700 0.015 0.000 2.400 424 S HA -0.200 4.270 4.470 0.000 0.000 0.232 424 S C 1.762 176.369 174.600 0.012 0.000 1.025 424 S CA 1.566 59.775 58.200 0.015 0.000 0.993 424 S CB -0.449 62.763 63.200 0.020 0.000 0.808 424 S HN 0.595 nan 8.310 nan 0.000 0.478 425 K N 0.862 121.270 120.400 0.012 0.000 2.280 425 K HA 0.119 4.439 4.320 0.000 0.000 0.202 425 K C 1.097 177.702 176.600 0.007 0.000 1.047 425 K CA 0.951 57.244 56.287 0.010 0.000 0.942 425 K CB -0.333 32.173 32.500 0.010 0.000 0.739 425 K HN 0.469 nan 8.250 nan 0.000 0.457 426 L N -0.192 121.035 121.223 0.007 0.000 2.872 426 L HA 0.236 4.576 4.340 0.000 0.000 0.245 426 L C 1.601 178.474 176.870 0.006 0.000 1.211 426 L CA -0.348 54.496 54.840 0.006 0.000 1.013 426 L CB 0.199 42.261 42.059 0.005 0.000 1.326 426 L HN 0.004 nan 8.230 nan 0.000 0.525 427 A N -0.159 122.664 122.820 0.006 0.000 2.186 427 A HA -0.160 4.160 4.320 0.000 0.000 0.219 427 A C 1.388 178.975 177.584 0.005 0.000 1.159 427 A CA 1.436 53.477 52.037 0.006 0.000 0.680 427 A CB -0.199 18.805 19.000 0.006 0.000 0.787 427 A HN 0.402 nan 8.150 nan 0.000 0.467 428 D N -1.224 119.178 120.400 0.004 0.000 2.469 428 D HA 0.172 4.812 4.640 0.000 0.000 0.215 428 D C -0.119 176.183 176.300 0.003 0.000 1.154 428 D CA -0.347 53.655 54.000 0.004 0.000 0.832 428 D CB 0.232 41.034 40.800 0.003 0.000 1.008 428 D HN 0.318 nan 8.370 nan 0.000 0.506 429 L N 1.987 123.212 121.223 0.004 0.000 2.453 429 L HA 0.186 4.526 4.340 0.000 0.000 0.272 429 L C 0.010 176.882 176.870 0.004 0.000 1.182 429 L CA 0.499 55.342 54.840 0.004 0.000 0.858 429 L CB 0.132 42.193 42.059 0.004 0.000 1.120 429 L HN -0.192 nan 8.230 nan 0.000 0.474 430 R N 3.043 123.545 120.500 0.003 0.000 2.799 430 R HA 0.773 5.113 4.340 0.000 0.000 0.270 430 R C -0.450 175.852 176.300 0.004 0.000 1.010 430 R CA -0.449 55.653 56.100 0.003 0.000 0.916 430 R CB 1.545 31.846 30.300 0.003 0.000 1.228 430 R HN 0.826 nan 8.270 nan 0.000 0.469 431 G N -0.496 108.306 108.800 0.004 0.000 3.042 431 G HA2 0.265 4.225 3.960 0.000 0.000 0.278 431 G HA3 0.265 4.225 3.960 0.000 0.000 0.278 431 G C 0.116 175.018 174.900 0.004 0.000 1.371 431 G CA -0.429 44.673 45.100 0.004 0.000 1.009 431 G HN 0.412 nan 8.290 nan 0.000 0.523 432 Q N -0.443 119.360 119.800 0.004 0.000 2.217 432 Q HA -0.127 4.213 4.340 0.000 0.000 0.209 432 Q C 0.852 176.854 176.000 0.004 0.000 0.988 432 Q CA 1.738 57.543 55.803 0.004 0.000 0.878 432 Q CB -0.122 28.619 28.738 0.005 0.000 0.909 432 Q HN 0.621 nan 8.270 nan 0.000 0.424 433 N N -1.844 116.859 118.700 0.004 0.000 3.204 433 N HA 0.010 4.750 4.740 0.000 0.000 0.285 433 N C 0.229 175.741 175.510 0.004 0.000 1.536 433 N CA -0.329 52.724 53.050 0.004 0.000 0.832 433 N CB 1.020 39.510 38.487 0.004 0.000 1.645 433 N HN -0.212 nan 8.380 nan 0.000 0.586 434 E N 0.621 120.823 120.200 0.004 0.000 2.007 434 E HA -0.147 4.203 4.350 0.000 0.000 0.194 434 E C 0.525 177.127 176.600 0.004 0.000 0.999 434 E CA 2.037 58.439 56.400 0.003 0.000 0.811 434 E CB -0.754 28.948 29.700 0.003 0.000 0.762 434 E HN 0.611 nan 8.360 nan 0.000 0.450 435 D N 0.380 120.783 120.400 0.004 0.000 2.268 435 D HA -0.262 4.378 4.640 0.000 0.000 0.189 435 D C 2.053 178.356 176.300 0.005 0.000 1.010 435 D CA 1.990 55.993 54.000 0.005 0.000 0.862 435 D CB -0.410 40.393 40.800 0.005 0.000 0.943 435 D HN 0.338 nan 8.370 nan 0.000 0.451 436 Q N -0.395 119.408 119.800 0.005 0.000 2.152 436 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 436 Q C 1.831 177.835 176.000 0.005 0.000 0.985 436 Q CA 1.162 56.968 55.803 0.006 0.000 0.863 436 Q CB -0.056 28.685 28.738 0.006 0.000 0.904 436 Q HN 0.359 nan 8.270 nan 0.000 0.422 437 N N -0.354 118.348 118.700 0.005 0.000 2.166 437 N HA -0.125 4.615 4.740 0.000 0.000 0.186 437 N C 1.836 177.349 175.510 0.004 0.000 1.019 437 N CA 1.108 54.160 53.050 0.004 0.000 0.856 437 N CB -0.243 38.246 38.487 0.004 0.000 0.993 437 N HN 0.081 nan 8.380 nan 0.000 0.426 438 V N 1.145 121.062 119.914 0.005 0.000 2.307 438 V HA -0.134 3.986 4.120 0.000 0.000 0.245 438 V C 2.571 178.668 176.094 0.005 0.000 1.045 438 V CA 1.987 64.290 62.300 0.005 0.000 1.024 438 V CB -1.358 30.467 31.823 0.004 0.000 0.651 438 V HN 0.308 nan 8.190 nan 0.000 0.449 439 G N 0.261 109.065 108.800 0.006 0.000 2.556 439 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 439 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 439 G C 1.527 176.431 174.900 0.006 0.000 1.156 439 G CA 1.529 46.633 45.100 0.007 0.000 0.766 439 G HN 0.490 nan 8.290 nan 0.000 0.583 440 I N -0.018 120.556 120.570 0.006 0.000 2.090 440 I HA -0.130 4.040 4.170 0.000 0.000 0.236 440 I C 2.771 178.892 176.117 0.005 0.000 1.064 440 I CA 1.429 62.733 61.300 0.005 0.000 1.324 440 I CB -0.315 37.688 38.000 0.005 0.000 1.044 440 I HN 0.018 nan 8.210 nan 0.000 0.399 441 K N 0.844 121.247 120.400 0.005 0.000 2.107 441 K HA -0.185 4.135 4.320 0.000 0.000 0.211 441 K C 1.872 178.475 176.600 0.005 0.000 1.049 441 K CA 1.293 57.583 56.287 0.005 0.000 0.927 441 K CB -0.853 31.649 32.500 0.004 0.000 0.714 441 K HN 0.155 nan 8.250 nan 0.000 0.452 442 V N 0.449 120.366 119.914 0.005 0.000 2.219 442 V HA -0.348 3.772 4.120 0.000 0.000 0.248 442 V C 2.224 178.322 176.094 0.006 0.000 1.053 442 V CA 2.244 64.548 62.300 0.006 0.000 1.009 442 V CB -1.018 30.809 31.823 0.006 0.000 0.636 442 V HN 0.463 nan 8.190 nan 0.000 0.445 443 A N -0.118 122.706 122.820 0.007 0.000 1.884 443 A HA -0.248 4.072 4.320 0.000 0.000 0.219 443 A C 2.200 179.788 177.584 0.006 0.000 1.197 443 A CA 2.465 54.506 52.037 0.007 0.000 0.637 443 A CB -0.789 18.215 19.000 0.006 0.000 0.827 443 A HN 0.529 nan 8.150 nan 0.000 0.450 444 L N -1.367 119.859 121.223 0.006 0.000 1.990 444 L HA -0.266 4.074 4.340 0.000 0.000 0.213 444 L C 2.814 179.687 176.870 0.006 0.000 1.072 444 L CA 2.096 56.939 54.840 0.006 0.000 0.755 444 L CB -0.673 41.390 42.059 0.006 0.000 0.889 444 L HN 0.447 nan 8.230 nan 0.000 0.432 445 R N 0.208 120.712 120.500 0.006 0.000 2.119 445 R HA -0.233 4.107 4.340 0.000 0.000 0.246 445 R C 2.280 178.584 176.300 0.005 0.000 1.146 445 R CA 1.705 57.809 56.100 0.005 0.000 0.962 445 R CB -0.301 30.002 30.300 0.005 0.000 0.863 445 R HN 0.426 nan 8.270 nan 0.000 0.442 446 A N 0.440 123.263 122.820 0.006 0.000 2.015 446 A HA -0.117 4.203 4.320 0.000 0.000 0.219 446 A C 1.975 179.563 177.584 0.006 0.000 1.163 446 A CA 1.217 53.258 52.037 0.006 0.000 0.646 446 A CB -0.333 18.671 19.000 0.007 0.000 0.806 446 A HN 0.349 nan 8.150 nan 0.000 0.448 447 M N -0.390 119.213 119.600 0.006 0.000 2.700 447 M HA -0.074 4.406 4.480 0.000 0.000 0.249 447 M C 1.014 177.318 176.300 0.007 0.000 1.082 447 M CA 0.876 56.179 55.300 0.006 0.000 1.077 447 M CB -0.325 32.279 32.600 0.006 0.000 1.477 447 M HN 0.435 nan 8.290 nan 0.000 0.529 448 E N 0.484 120.688 120.200 0.006 0.000 2.474 448 E HA 0.097 4.447 4.350 0.000 0.000 0.194 448 E C 2.048 178.649 176.600 0.002 0.000 1.041 448 E CA 0.244 56.647 56.400 0.005 0.000 0.874 448 E CB 0.142 29.844 29.700 0.004 0.000 0.914 448 E HN 0.496 nan 8.360 nan 0.000 0.498 449 A N 2.509 125.330 122.820 0.003 0.000 1.849 449 A HA -0.151 4.169 4.320 0.000 0.000 0.217 449 A C -0.323 177.262 177.584 0.001 0.000 1.202 449 A CA 1.409 53.447 52.037 0.002 0.000 0.629 449 A CB -1.578 17.424 19.000 0.004 0.000 0.834 449 A HN 0.104 nan 8.150 nan 0.000 0.447 450 P HA -0.218 nan 4.420 nan 0.000 0.216 450 P C 1.837 179.138 177.300 0.003 0.000 1.167 450 P CA 1.343 64.445 63.100 0.004 0.000 0.914 450 P CB -0.147 31.556 31.700 0.006 0.000 0.793 451 L N -0.084 121.142 121.223 0.004 0.000 1.944 451 L HA -0.240 4.100 4.340 0.000 0.000 0.218 451 L C 2.450 179.315 176.870 -0.009 0.000 1.075 451 L CA 2.096 56.938 54.840 0.003 0.000 0.767 451 L CB -0.577 41.485 42.059 0.005 0.000 0.890 451 L HN -0.063 nan 8.230 nan 0.000 0.434 452 R N -0.868 119.623 120.500 -0.015 0.000 2.357 452 R HA -0.140 4.200 4.340 0.000 0.000 0.202 452 R C 1.830 178.117 176.300 -0.021 0.000 1.047 452 R CA 0.617 56.700 56.100 -0.027 0.000 1.034 452 R CB -0.307 29.977 30.300 -0.027 0.000 0.875 452 R HN 0.466 nan 8.270 nan 0.000 0.473 453 Q N 1.207 121.000 119.800 -0.011 0.000 2.204 453 Q HA 0.137 4.477 4.340 0.000 0.000 0.198 453 Q C 2.022 178.018 176.000 -0.007 0.000 0.946 453 Q CA 0.842 56.641 55.803 -0.008 0.000 0.859 453 Q CB 0.103 28.839 28.738 -0.003 0.000 0.946 453 Q HN 0.436 nan 8.270 nan 0.000 0.474 454 I N -0.021 120.547 120.570 -0.003 0.000 2.163 454 I HA -0.286 3.884 4.170 0.000 0.000 0.243 454 I C 2.242 178.362 176.117 0.006 0.000 1.085 454 I CA 1.014 62.318 61.300 0.006 0.000 1.347 454 I CB -0.409 37.601 38.000 0.017 0.000 1.044 454 I HN -0.033 nan 8.210 nan 0.000 0.408 455 V N 0.622 120.528 119.914 -0.014 0.000 2.287 455 V HA -0.287 3.833 4.120 0.000 0.000 0.248 455 V C 2.418 178.490 176.094 -0.036 0.000 1.053 455 V CA 1.591 63.862 62.300 -0.048 0.000 1.027 455 V CB -0.571 31.180 31.823 -0.121 0.000 0.646 455 V HN 0.331 nan 8.190 nan 0.000 0.447 456 L N 0.696 121.900 121.223 -0.031 0.000 2.131 456 L HA -0.129 4.211 4.340 0.000 0.000 0.210 456 L C 1.869 178.732 176.870 -0.011 0.000 1.092 456 L CA 1.818 56.645 54.840 -0.022 0.000 0.759 456 L CB -1.242 40.806 42.059 -0.019 0.000 0.903 456 L HN 0.444 nan 8.230 nan 0.000 0.435 457 N N -2.323 116.373 118.700 -0.006 0.000 2.515 457 N HA -0.074 4.666 4.740 0.000 0.000 0.191 457 N C 0.759 176.271 175.510 0.004 0.000 1.182 457 N CA 0.352 53.402 53.050 -0.001 0.000 0.879 457 N CB -0.046 38.441 38.487 0.000 0.000 0.984 457 N HN 0.337 nan 8.380 nan 0.000 0.453 458 C N -0.369 118.935 119.300 0.006 0.000 3.255 458 C HA 0.315 4.775 4.460 0.000 0.000 0.282 458 C C 1.499 176.494 174.990 0.008 0.000 1.441 458 C CA -0.543 58.485 59.018 0.016 0.000 1.785 458 C CB -0.542 27.224 27.740 0.043 0.000 2.583 458 C HN 0.543 nan 8.230 nan 0.000 0.615 459 G N 2.194 110.993 108.800 -0.002 0.000 2.305 459 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 459 G HA3 -0.218 3.742 3.960 0.000 0.000 0.287 459 G C -0.346 174.549 174.900 -0.009 0.000 1.036 459 G CA 0.521 45.619 45.100 -0.004 0.000 0.887 459 G HN 0.691 nan 8.290 nan 0.000 0.505 460 E N -0.285 119.901 120.200 -0.024 0.000 2.336 460 E HA 0.343 4.693 4.350 0.000 0.000 0.267 460 E C -0.356 176.207 176.600 -0.062 0.000 0.906 460 E CA -1.105 55.270 56.400 -0.043 0.000 0.781 460 E CB 1.039 30.701 29.700 -0.063 0.000 1.261 460 E HN 0.236 nan 8.360 nan 0.000 0.436 461 E N 2.137 122.299 120.200 -0.062 0.000 2.562 461 E HA -0.031 4.319 4.350 0.000 0.000 0.241 461 E C -1.991 174.558 176.600 -0.085 0.000 1.136 461 E CA -0.932 55.434 56.400 -0.058 0.000 0.952 461 E CB 0.028 29.702 29.700 -0.043 0.000 0.975 461 E HN 0.274 nan 8.360 nan 0.000 0.494 462 P HA -0.178 nan 4.420 nan 0.000 0.215 462 P C 1.537 178.801 177.300 -0.059 0.000 1.157 462 P CA 1.450 64.508 63.100 -0.070 0.000 0.863 462 P CB 0.192 31.866 31.700 -0.043 0.000 0.787 463 S N -1.073 114.603 115.700 -0.040 0.000 2.382 463 S HA -0.113 4.357 4.470 0.000 0.000 0.228 463 S C 2.053 176.637 174.600 -0.026 0.000 1.027 463 S CA 1.256 59.440 58.200 -0.027 0.000 0.991 463 S CB -1.747 61.443 63.200 -0.018 0.000 0.823 463 S HN -0.070 nan 8.310 nan 0.000 0.469 464 V N 1.794 121.687 119.914 -0.034 0.000 2.270 464 V HA -0.135 3.985 4.120 0.000 0.000 0.245 464 V C 2.640 178.722 176.094 -0.019 0.000 1.043 464 V CA 1.606 63.892 62.300 -0.023 0.000 1.014 464 V CB -0.768 31.043 31.823 -0.020 0.000 0.645 464 V HN 0.426 nan 8.190 nan 0.000 0.447 465 V N 0.296 120.169 119.914 -0.069 0.000 2.220 465 V HA -0.315 3.805 4.120 0.000 0.000 0.246 465 V C 2.753 178.853 176.094 0.011 0.000 1.049 465 V CA 2.246 64.505 62.300 -0.067 0.000 1.003 465 V CB -1.431 30.181 31.823 -0.351 0.000 0.634 465 V HN 0.565 nan 8.190 nan 0.000 0.444 466 A N 0.607 123.411 122.820 -0.028 0.000 1.923 466 A HA -0.391 3.929 4.320 0.000 0.000 0.222 466 A C 2.036 179.633 177.584 0.022 0.000 1.258 466 A CA 2.727 54.765 52.037 0.001 0.000 0.670 466 A CB -1.051 17.943 19.000 -0.010 0.000 0.834 466 A HN 0.672 nan 8.150 nan 0.000 0.470 467 N N -0.500 118.208 118.700 0.012 0.000 2.000 467 N HA -0.188 4.552 4.740 0.000 0.000 0.198 467 N C 2.096 177.622 175.510 0.026 0.000 1.057 467 N CA 2.816 55.875 53.050 0.015 0.000 0.858 467 N CB -1.324 37.165 38.487 0.003 0.000 1.057 467 N HN 0.766 nan 8.380 nan 0.000 0.423 468 T N -0.255 114.303 114.554 0.006 0.000 2.721 468 T HA -0.122 4.228 4.350 0.000 0.000 0.268 468 T C 2.106 176.851 174.700 0.076 0.000 1.038 468 T CA 1.682 63.764 62.100 -0.030 0.000 1.145 468 T CB -0.811 67.911 68.868 -0.243 0.000 0.858 468 T HN -0.003 nan 8.240 nan 0.000 0.459 469 V N 1.637 121.603 119.914 0.086 0.000 2.427 469 V HA -0.070 4.050 4.120 0.000 0.000 0.248 469 V C 2.789 178.974 176.094 0.151 0.000 1.051 469 V CA 1.822 64.183 62.300 0.101 0.000 1.048 469 V CB -0.532 31.342 31.823 0.084 0.000 0.666 469 V HN 0.548 nan 8.190 nan 0.000 0.456 470 K N 0.292 120.751 120.400 0.098 0.000 2.288 470 K HA -0.008 4.312 4.320 0.000 0.000 0.201 470 K C 2.173 178.824 176.600 0.085 0.000 1.048 470 K CA 1.049 57.385 56.287 0.081 0.000 0.956 470 K CB -0.369 32.159 32.500 0.047 0.000 0.746 470 K HN 0.549 nan 8.250 nan 0.000 0.461 471 G N 1.531 110.386 108.800 0.091 0.000 2.422 471 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 471 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 471 G C 0.857 175.791 174.900 0.057 0.000 1.140 471 G CA 0.589 45.722 45.100 0.055 0.000 0.775 471 G HN 0.352 nan 8.290 nan 0.000 0.545 472 G N -0.475 108.437 108.800 0.187 0.000 2.570 472 G HA2 0.440 4.400 3.960 0.000 0.000 0.276 472 G HA3 0.440 4.400 3.960 0.000 0.000 0.276 472 G C -0.855 174.106 174.900 0.101 0.000 1.346 472 G CA -0.166 45.017 45.100 0.138 0.000 1.034 472 G HN 0.292 nan 8.290 nan 0.000 0.512 473 D N -2.803 117.642 120.400 0.075 0.000 2.614 473 D HA 0.536 5.176 4.640 0.000 0.000 0.264 473 D C 1.086 177.446 176.300 0.100 0.000 1.092 473 D CA 0.389 54.426 54.000 0.062 0.000 1.071 473 D CB 0.878 41.682 40.800 0.007 0.000 1.443 473 D HN 0.744 nan 8.370 nan 0.000 0.528 474 G N 0.506 109.346 108.800 0.067 0.000 2.685 474 G HA2 -0.420 3.540 3.960 0.000 0.000 0.357 474 G HA3 -0.420 3.540 3.960 0.000 0.000 0.357 474 G C 0.299 175.255 174.900 0.095 0.000 1.272 474 G CA 0.867 46.007 45.100 0.067 0.000 0.972 474 G HN 0.672 nan 8.290 nan 0.000 0.550 475 N N -0.002 118.759 118.700 0.101 0.000 2.327 475 N HA 0.212 4.952 4.740 0.000 0.000 0.231 475 N C -0.097 175.513 175.510 0.167 0.000 1.130 475 N CA -0.298 52.816 53.050 0.107 0.000 0.845 475 N CB 0.320 38.851 38.487 0.073 0.000 1.073 475 N HN 0.438 nan 8.380 nan 0.000 0.496 476 Y N 1.912 122.243 120.300 0.052 0.000 2.526 476 Y HA 0.319 4.869 4.550 0.000 0.000 0.330 476 Y C 0.478 176.445 175.900 0.111 0.000 1.156 476 Y CA -0.055 58.091 58.100 0.077 0.000 1.419 476 Y CB 0.377 38.876 38.460 0.064 0.000 1.250 476 Y HN 0.038 nan 8.280 nan 0.000 0.540 477 G N 4.612 113.287 108.800 -0.210 0.000 2.673 477 G HA2 0.294 4.254 3.960 0.000 0.000 0.292 477 G HA3 0.294 4.254 3.960 0.000 0.000 0.292 477 G C -2.445 172.358 174.900 -0.163 0.000 1.450 477 G CA -0.998 44.002 45.100 -0.166 0.000 0.837 477 G HN 0.638 nan 8.290 nan 0.000 0.505 478 Y N 1.675 121.828 120.300 -0.246 0.000 2.319 478 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 478 Y C 0.203 175.919 175.900 -0.306 0.000 1.133 478 Y CA -0.699 57.118 58.100 -0.471 0.000 1.265 478 Y CB 1.317 39.466 38.460 -0.517 0.000 1.218 478 Y HN 0.439 nan 8.280 nan 0.000 0.508 479 N N 4.710 122.853 118.700 -0.929 0.000 2.546 479 N HA 0.241 4.981 4.740 0.000 0.000 0.238 479 N C 0.269 175.281 175.510 -0.829 0.000 0.984 479 N CA 0.437 53.124 53.050 -0.605 0.000 0.935 479 N CB 1.361 39.597 38.487 -0.418 0.000 1.122 479 N HN 0.929 nan 8.380 nan 0.000 0.510 480 A N 3.963 126.548 122.820 -0.392 0.000 1.883 480 A HA -0.138 4.182 4.320 0.000 0.000 0.217 480 A C 2.089 179.580 177.584 -0.155 0.000 1.186 480 A CA 2.077 54.041 52.037 -0.122 0.000 0.624 480 A CB -0.782 18.247 19.000 0.047 0.000 0.822 480 A HN 0.712 nan 8.150 nan 0.000 0.444 481 A N -0.565 122.164 122.820 -0.151 0.000 1.883 481 A HA -0.125 4.195 4.320 0.000 0.000 0.217 481 A C 2.401 179.904 177.584 -0.135 0.000 1.186 481 A CA 2.668 54.639 52.037 -0.111 0.000 0.624 481 A CB -1.297 17.650 19.000 -0.089 0.000 0.822 481 A HN 0.898 nan 8.150 nan 0.000 0.444 482 T N -3.436 110.999 114.554 -0.199 0.000 3.081 482 T HA 0.192 4.542 4.350 0.000 0.000 0.250 482 T C 0.332 174.897 174.700 -0.225 0.000 1.100 482 T CA 0.788 62.781 62.100 -0.177 0.000 1.038 482 T CB -0.391 68.376 68.868 -0.168 0.000 0.962 482 T HN 0.597 nan 8.240 nan 0.000 0.516 483 E N 1.509 121.490 120.200 -0.364 0.000 2.476 483 E HA -0.178 4.172 4.350 0.000 0.000 0.251 483 E C -0.406 175.938 176.600 -0.427 0.000 1.130 483 E CA 0.864 57.042 56.400 -0.369 0.000 0.736 483 E CB -1.666 27.999 29.700 -0.059 0.000 1.298 483 E HN 0.977 nan 8.360 nan 0.000 0.400 484 E N -0.976 118.817 120.200 -0.679 0.000 2.352 484 E HA 0.438 4.788 4.350 0.000 0.000 0.280 484 E C -0.702 175.618 176.600 -0.467 0.000 0.930 484 E CA -0.953 55.217 56.400 -0.384 0.000 0.765 484 E CB 0.838 30.471 29.700 -0.113 0.000 1.219 484 E HN 0.023 nan 8.360 nan 0.000 0.434 485 Y N 1.150 121.396 120.300 -0.090 0.000 2.220 485 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 485 Y C 1.390 177.284 175.900 -0.010 0.000 1.311 485 Y CA 1.211 59.246 58.100 -0.108 0.000 1.593 485 Y CB 0.829 39.226 38.460 -0.105 0.000 1.419 485 Y HN 0.939 nan 8.280 nan 0.000 0.614 486 G N -0.193 108.726 108.800 0.198 0.000 2.339 486 G HA2 -0.061 3.899 3.960 0.000 0.000 0.275 486 G HA3 -0.061 3.899 3.960 0.000 0.000 0.275 486 G C -1.757 173.265 174.900 0.203 0.000 1.323 486 G CA -1.121 44.132 45.100 0.254 0.000 0.927 486 G HN 0.627 nan 8.290 nan 0.000 0.486 487 N N 1.185 119.972 118.700 0.145 0.000 2.401 487 N HA 0.168 4.908 4.740 0.000 0.000 0.255 487 N C 1.816 177.357 175.510 0.051 0.000 1.110 487 N CA -0.513 52.601 53.050 0.107 0.000 0.949 487 N CB 0.766 39.303 38.487 0.083 0.000 1.110 487 N HN 0.404 nan 8.380 nan 0.000 0.490 488 M N 3.367 122.991 119.600 0.040 0.000 2.149 488 M HA -0.169 4.311 4.480 0.000 0.000 0.261 488 M C 1.471 177.777 176.300 0.010 0.000 1.064 488 M CA 1.090 56.396 55.300 0.010 0.000 1.102 488 M CB -0.541 32.065 32.600 0.010 0.000 1.369 488 M HN 0.538 nan 8.290 nan 0.000 0.408 489 I N 0.271 120.854 120.570 0.021 0.000 2.333 489 I HA -0.205 3.965 4.170 0.000 0.000 0.246 489 I C 1.868 177.992 176.117 0.012 0.000 1.106 489 I CA 1.186 62.495 61.300 0.015 0.000 1.411 489 I CB -1.474 36.538 38.000 0.020 0.000 1.082 489 I HN 0.252 nan 8.210 nan 0.000 0.420 490 D N 0.709 121.119 120.400 0.017 0.000 2.218 490 D HA -0.142 4.498 4.640 0.000 0.000 0.204 490 D C 2.132 178.435 176.300 0.005 0.000 0.976 490 D CA 1.062 55.071 54.000 0.014 0.000 0.853 490 D CB -0.030 40.782 40.800 0.021 0.000 0.939 490 D HN 0.370 nan 8.370 nan 0.000 0.481 491 M N -0.669 118.932 119.600 0.001 0.000 2.561 491 M HA 0.137 4.617 4.480 0.000 0.000 0.238 491 M C 1.128 177.419 176.300 -0.015 0.000 1.131 491 M CA 0.462 55.754 55.300 -0.013 0.000 1.046 491 M CB 0.476 33.059 32.600 -0.028 0.000 1.532 491 M HN 0.000 nan 8.290 nan 0.000 0.497 492 G N 2.264 111.059 108.800 -0.007 0.000 2.176 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 492 G C 0.066 174.960 174.900 -0.010 0.000 1.024 492 G CA -0.176 44.920 45.100 -0.007 0.000 0.755 492 G HN 0.550 nan 8.290 nan 0.000 0.507 493 I N 1.475 122.038 120.570 -0.012 0.000 2.243 493 I HA 0.321 4.491 4.170 0.000 0.000 0.289 493 I C 0.618 176.732 176.117 -0.005 0.000 1.140 493 I CA -0.308 60.983 61.300 -0.014 0.000 1.289 493 I CB 0.016 38.000 38.000 -0.026 0.000 1.498 493 I HN 0.051 nan 8.210 nan 0.000 0.561 494 L N 3.395 124.617 121.223 -0.001 0.000 2.325 494 L HA 0.605 4.945 4.340 0.000 0.000 0.278 494 L C -0.772 176.101 176.870 0.004 0.000 1.023 494 L CA -0.889 53.953 54.840 0.003 0.000 0.811 494 L CB 1.398 43.459 42.059 0.005 0.000 1.249 494 L HN 0.229 nan 8.230 nan 0.000 0.431 495 D N 3.211 123.614 120.400 0.006 0.000 2.408 495 D HA 0.285 4.925 4.640 0.000 0.000 0.243 495 D C -2.469 173.836 176.300 0.008 0.000 1.075 495 D CA -1.426 52.578 54.000 0.007 0.000 0.832 495 D CB 1.894 42.697 40.800 0.005 0.000 1.162 495 D HN 0.273 nan 8.370 nan 0.000 0.515 496 P HA -0.060 nan 4.420 nan 0.000 0.258 496 P C 0.874 178.178 177.300 0.006 0.000 1.187 496 P CA 0.056 63.163 63.100 0.012 0.000 0.767 496 P CB 0.677 32.388 31.700 0.019 0.000 0.770 497 T N 3.529 118.086 114.554 0.003 0.000 2.635 497 T HA -0.269 4.081 4.350 0.000 0.000 0.265 497 T C 1.674 176.368 174.700 -0.010 0.000 1.058 497 T CA 2.138 64.236 62.100 -0.003 0.000 1.162 497 T CB -0.488 68.378 68.868 -0.002 0.000 0.859 497 T HN 0.521 nan 8.240 nan 0.000 0.449 498 K N 0.857 121.253 120.400 -0.007 0.000 2.127 498 K HA -0.180 4.140 4.320 0.000 0.000 0.208 498 K C 2.396 178.983 176.600 -0.021 0.000 1.047 498 K CA 1.949 58.227 56.287 -0.014 0.000 0.927 498 K CB -0.401 32.100 32.500 0.001 0.000 0.716 498 K HN 0.452 nan 8.250 nan 0.000 0.450 499 V N -1.391 118.520 119.914 -0.004 0.000 2.270 499 V HA -0.171 3.949 4.120 0.000 0.000 0.245 499 V C 1.953 178.037 176.094 -0.018 0.000 1.043 499 V CA 2.188 64.487 62.300 -0.001 0.000 1.014 499 V CB -1.292 30.540 31.823 0.015 0.000 0.645 499 V HN 0.271 nan 8.190 nan 0.000 0.447 500 T N 0.568 115.113 114.554 -0.015 0.000 2.685 500 T HA -0.243 4.107 4.350 0.000 0.000 0.268 500 T C 2.072 176.749 174.700 -0.040 0.000 1.034 500 T CA 2.316 64.405 62.100 -0.018 0.000 1.149 500 T CB -0.497 68.364 68.868 -0.011 0.000 0.860 500 T HN 0.528 nan 8.240 nan 0.000 0.449 501 R N 1.049 121.516 120.500 -0.055 0.000 2.062 501 R HA -0.040 4.300 4.340 0.000 0.000 0.231 501 R C 2.569 178.771 176.300 -0.164 0.000 1.136 501 R CA 1.767 57.814 56.100 -0.088 0.000 0.948 501 R CB -0.756 29.496 30.300 -0.079 0.000 0.845 501 R HN 0.335 nan 8.270 nan 0.000 0.430 502 S N 1.060 116.638 115.700 -0.204 0.000 2.359 502 S HA -0.155 4.315 4.470 0.000 0.000 0.224 502 S C 2.117 176.534 174.600 -0.305 0.000 1.035 502 S CA 1.373 59.317 58.200 -0.427 0.000 1.018 502 S CB -0.424 62.606 63.200 -0.284 0.000 0.876 502 S HN 0.568 nan 8.310 nan 0.000 0.448 503 A N 2.111 124.879 122.820 -0.088 0.000 1.892 503 A HA -0.125 4.195 4.320 0.000 0.000 0.218 503 A C 2.121 179.699 177.584 -0.011 0.000 1.188 503 A CA 1.546 53.584 52.037 0.002 0.000 0.631 503 A CB -0.905 18.101 19.000 0.010 0.000 0.822 503 A HN 0.441 nan 8.150 nan 0.000 0.447 504 L N -0.226 120.970 121.223 -0.046 0.000 2.017 504 L HA -0.215 4.125 4.340 0.000 0.000 0.208 504 L C 2.517 179.364 176.870 -0.038 0.000 1.073 504 L CA 2.489 57.310 54.840 -0.032 0.000 0.745 504 L CB -1.334 40.703 42.059 -0.037 0.000 0.894 504 L HN 0.580 nan 8.230 nan 0.000 0.432 505 Q N -1.061 118.671 119.800 -0.113 0.000 1.967 505 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 505 Q C 2.126 178.133 176.000 0.012 0.000 0.985 505 Q CA 1.921 57.653 55.803 -0.118 0.000 0.839 505 Q CB -0.444 28.122 28.738 -0.288 0.000 0.906 505 Q HN 0.425 nan 8.270 nan 0.000 0.423 506 Y N 0.648 120.951 120.300 0.005 0.000 2.151 506 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 506 Y C 2.470 178.372 175.900 0.003 0.000 1.166 506 Y CA 0.752 58.854 58.100 0.004 0.000 1.163 506 Y CB -1.260 37.202 38.460 0.003 0.000 0.974 506 Y HN 0.184 nan 8.280 nan 0.000 0.511 507 A N 0.228 123.148 122.820 0.167 0.000 1.859 507 A HA -0.199 4.121 4.320 0.000 0.000 0.217 507 A C 2.585 180.210 177.584 0.069 0.000 1.198 507 A CA 2.656 54.748 52.037 0.092 0.000 0.629 507 A CB -1.404 17.630 19.000 0.057 0.000 0.830 507 A HN 0.407 nan 8.150 nan 0.000 0.446 508 A N -1.030 121.822 122.820 0.054 0.000 1.883 508 A HA -0.153 4.168 4.320 0.000 0.000 0.217 508 A C 2.471 180.085 177.584 0.049 0.000 1.186 508 A CA 2.407 54.468 52.037 0.040 0.000 0.624 508 A CB -1.220 17.795 19.000 0.026 0.000 0.822 508 A HN 0.659 nan 8.150 nan 0.000 0.444 509 S N -0.776 114.967 115.700 0.073 0.000 2.389 509 S HA -0.227 4.243 4.470 0.000 0.000 0.231 509 S C 1.982 176.615 174.600 0.055 0.000 1.052 509 S CA 2.721 60.966 58.200 0.076 0.000 1.053 509 S CB -0.774 62.504 63.200 0.130 0.000 0.886 509 S HN 1.054 nan 8.310 nan 0.000 0.456 510 V N -0.585 119.361 119.914 0.053 0.000 2.341 510 V HA 0.325 4.445 4.120 0.000 0.000 0.240 510 V C 2.526 178.637 176.094 0.028 0.000 1.035 510 V CA 1.144 63.464 62.300 0.033 0.000 1.033 510 V CB -1.667 30.171 31.823 0.025 0.000 0.678 510 V HN 0.465 nan 8.190 nan 0.000 0.464 511 A N 1.781 124.619 122.820 0.030 0.000 1.882 511 A HA -0.222 4.098 4.320 0.000 0.000 0.220 511 A C 2.485 180.081 177.584 0.021 0.000 1.253 511 A CA 3.504 55.556 52.037 0.024 0.000 0.664 511 A CB -1.886 17.129 19.000 0.025 0.000 0.838 511 A HN 0.980 nan 8.150 nan 0.000 0.460 512 G N -0.572 108.242 108.800 0.023 0.000 2.681 512 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 512 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 512 G C 1.586 176.497 174.900 0.018 0.000 1.210 512 G CA 1.424 46.536 45.100 0.020 0.000 0.783 512 G HN 0.490 nan 8.290 nan 0.000 0.609 513 L N -0.527 120.707 121.223 0.019 0.000 1.989 513 L HA -0.124 4.216 4.340 0.000 0.000 0.211 513 L C 3.014 179.893 176.870 0.015 0.000 1.071 513 L CA 1.738 56.587 54.840 0.016 0.000 0.749 513 L CB -0.377 41.691 42.059 0.016 0.000 0.890 513 L HN 0.285 nan 8.230 nan 0.000 0.431 514 M N 0.080 119.689 119.600 0.015 0.000 2.103 514 M HA -0.282 4.198 4.480 0.000 0.000 0.255 514 M C 2.042 178.350 176.300 0.013 0.000 1.074 514 M CA 2.063 57.371 55.300 0.014 0.000 1.090 514 M CB -0.368 32.242 32.600 0.016 0.000 1.325 514 M HN 0.358 nan 8.290 nan 0.000 0.403 515 I N -1.863 118.715 120.570 0.013 0.000 3.369 515 I HA -0.050 4.120 4.170 0.000 0.000 0.288 515 I C 0.788 176.913 176.117 0.012 0.000 1.321 515 I CA 1.189 62.496 61.300 0.012 0.000 1.358 515 I CB -0.964 37.043 38.000 0.012 0.000 1.038 515 I HN 0.298 nan 8.210 nan 0.000 0.516 516 T N -2.398 112.164 114.554 0.012 0.000 3.248 516 T HA 0.265 4.615 4.350 0.000 0.000 0.271 516 T C 0.419 175.127 174.700 0.013 0.000 1.005 516 T CA -0.409 61.699 62.100 0.013 0.000 0.902 516 T CB -0.520 68.356 68.868 0.013 0.000 1.102 516 T HN 0.198 nan 8.240 nan 0.000 0.548 517 T N 2.154 116.714 114.554 0.010 0.000 2.856 517 T HA 0.397 4.747 4.350 0.000 0.000 0.292 517 T C 0.691 175.396 174.700 0.009 0.000 0.980 517 T CA -0.365 61.739 62.100 0.006 0.000 1.091 517 T CB 1.839 70.709 68.868 0.003 0.000 0.936 517 T HN 0.337 nan 8.240 nan 0.000 0.503 518 E N 0.471 120.677 120.200 0.010 0.000 2.536 518 E HA 0.214 4.564 4.350 0.000 0.000 0.220 518 E C -0.124 176.492 176.600 0.026 0.000 0.876 518 E CA -0.118 56.304 56.400 0.038 0.000 1.190 518 E CB 0.569 30.307 29.700 0.063 0.000 1.191 518 E HN 0.630 nan 8.360 nan 0.000 0.557 519 C N 0.222 119.485 119.300 -0.062 0.000 3.173 519 C HA 0.814 5.274 4.460 0.000 0.000 0.310 519 C C -1.726 173.162 174.990 -0.171 0.000 1.306 519 C CA -0.626 58.247 59.018 -0.241 0.000 1.426 519 C CB 0.769 28.287 27.740 -0.370 0.000 1.800 519 C HN 0.323 nan 8.230 nan 0.000 0.470 520 M N 4.166 123.647 119.600 -0.198 0.000 2.322 520 M HA 0.532 5.012 4.480 0.000 0.000 0.286 520 M C -1.228 175.126 176.300 0.089 0.000 1.111 520 M CA -0.415 54.885 55.300 -0.001 0.000 0.941 520 M CB 2.131 34.812 32.600 0.136 0.000 1.671 520 M HN 0.434 nan 8.290 nan 0.000 0.470 521 V N 0.700 120.653 119.914 0.064 0.000 2.715 521 V HA 0.956 5.076 4.120 0.000 0.000 0.310 521 V C -0.202 175.884 176.094 -0.013 0.000 1.054 521 V CA -0.444 61.883 62.300 0.045 0.000 0.928 521 V CB 2.028 33.840 31.823 -0.018 0.000 1.007 521 V HN 0.970 nan 8.190 nan 0.000 0.437 522 T N 1.279 115.785 114.554 -0.081 0.000 2.654 522 T HA 0.315 4.665 4.350 0.000 0.000 0.303 522 T C -1.712 172.888 174.700 -0.166 0.000 1.656 522 T CA -0.513 61.471 62.100 -0.195 0.000 0.971 522 T CB 1.671 70.275 68.868 -0.440 0.000 1.811 522 T HN 0.711 nan 8.240 nan 0.000 0.483 523 D N 0.666 120.965 120.400 -0.169 0.000 2.383 523 D HA 0.533 5.173 4.640 0.000 0.000 0.248 523 D C -0.008 176.220 176.300 -0.120 0.000 1.170 523 D CA -0.247 53.685 54.000 -0.113 0.000 0.977 523 D CB 0.405 41.152 40.800 -0.089 0.000 1.120 523 D HN 0.401 nan 8.370 nan 0.000 0.481 524 L N 1.714 122.899 121.223 -0.063 0.000 2.375 524 L HA 0.270 4.610 4.340 0.000 0.000 0.271 524 L C -1.451 175.393 176.870 -0.043 0.000 1.107 524 L CA -1.575 53.241 54.840 -0.039 0.000 0.806 524 L CB 0.627 42.681 42.059 -0.008 0.000 1.146 524 L HN 0.340 nan 8.230 nan 0.000 0.447 525 P HA 0.064 nan 4.420 nan 0.000 0.248 525 P C -0.458 176.833 177.300 -0.016 0.000 1.553 525 P CA 0.645 63.731 63.100 -0.023 0.000 0.901 525 P CB -0.304 31.396 31.700 -0.001 0.000 1.816 526 K N 0.000 120.388 120.400 -0.020 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543