REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pcq_1_I DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 A N 3.105 125.921 122.820 -0.006 0.000 2.567 3 A HA 0.479 4.799 4.320 0.000 0.000 0.240 3 A C 0.438 178.016 177.584 -0.010 0.000 1.053 3 A CA 0.491 52.526 52.037 -0.003 0.000 0.755 3 A CB -0.051 18.951 19.000 0.003 0.000 0.978 3 A HN 0.643 nan 8.150 nan 0.000 0.507 4 K N 1.632 122.027 120.400 -0.008 0.000 2.139 4 K HA 0.442 4.762 4.320 0.000 0.000 0.243 4 K C -1.009 175.590 176.600 -0.001 0.000 0.983 4 K CA -0.743 55.532 56.287 -0.019 0.000 0.890 4 K CB 1.240 33.725 32.500 -0.025 0.000 1.090 4 K HN 0.712 nan 8.250 nan 0.000 0.445 5 D N 0.862 121.260 120.400 -0.003 0.000 2.308 5 D HA 0.320 4.960 4.640 0.000 0.000 0.242 5 D C -1.317 175.052 176.300 0.117 0.000 1.059 5 D CA -0.652 53.389 54.000 0.069 0.000 0.830 5 D CB 1.328 42.195 40.800 0.111 0.000 1.161 5 D HN 0.073 nan 8.370 nan 0.000 0.494 6 V N 4.343 124.297 119.914 0.066 0.000 2.409 6 V HA 0.407 4.527 4.120 0.000 0.000 0.291 6 V C 0.170 176.117 176.094 -0.244 0.000 1.020 6 V CA -0.793 61.448 62.300 -0.098 0.000 0.848 6 V CB 1.582 33.289 31.823 -0.193 0.000 0.990 6 V HN 0.399 nan 8.190 nan 0.000 0.430 7 K N 3.557 123.774 120.400 -0.305 0.000 2.207 7 K HA 0.744 5.064 4.320 0.000 0.000 0.255 7 K C -1.507 174.778 176.600 -0.524 0.000 0.941 7 K CA -0.428 55.599 56.287 -0.434 0.000 0.825 7 K CB 1.819 33.934 32.500 -0.641 0.000 1.119 7 K HN 0.507 nan 8.250 nan 0.000 0.430 8 F N 1.097 121.010 119.950 -0.062 0.000 2.532 8 F HA 0.394 4.921 4.527 0.000 0.000 0.321 8 F C 1.135 176.910 175.800 -0.042 0.000 1.089 8 F CA 0.093 58.074 58.000 -0.032 0.000 0.926 8 F CB 2.049 41.039 39.000 -0.018 0.000 1.168 8 F HN 0.838 nan 8.300 nan 0.000 0.459 9 G N 2.871 111.786 108.800 0.192 0.000 2.596 9 G HA2 -0.479 3.481 3.960 0.000 0.000 0.304 9 G HA3 -0.479 3.481 3.960 0.000 0.000 0.304 9 G C 0.969 175.895 174.900 0.043 0.000 1.189 9 G CA 1.036 46.198 45.100 0.103 0.000 0.986 9 G HN 0.702 nan 8.290 nan 0.000 0.548 10 N N 0.966 119.683 118.700 0.028 0.000 2.018 10 N HA -0.092 4.648 4.740 0.000 0.000 0.196 10 N C 1.883 177.378 175.510 -0.024 0.000 1.043 10 N CA 2.387 55.438 53.050 0.003 0.000 0.856 10 N CB -0.377 38.111 38.487 0.001 0.000 1.042 10 N HN 0.567 nan 8.380 nan 0.000 0.423 11 D N 0.125 120.503 120.400 -0.038 0.000 2.126 11 D HA -0.222 4.418 4.640 0.000 0.000 0.190 11 D C 1.790 177.996 176.300 -0.157 0.000 1.001 11 D CA 1.628 55.569 54.000 -0.098 0.000 0.841 11 D CB -0.866 39.863 40.800 -0.118 0.000 0.949 11 D HN 0.431 nan 8.370 nan 0.000 0.446 12 A N 0.541 123.272 122.820 -0.148 0.000 1.948 12 A HA -0.230 4.090 4.320 0.000 0.000 0.220 12 A C 2.215 179.750 177.584 -0.082 0.000 1.177 12 A CA 1.698 53.636 52.037 -0.165 0.000 0.636 12 A CB -0.399 18.550 19.000 -0.085 0.000 0.815 12 A HN 0.147 nan 8.150 nan 0.000 0.449 13 R N -1.305 119.170 120.500 -0.043 0.000 2.066 13 R HA 0.043 4.383 4.340 0.000 0.000 0.224 13 R C 2.097 178.386 176.300 -0.018 0.000 1.122 13 R CA 1.018 57.110 56.100 -0.013 0.000 0.974 13 R CB -0.510 29.791 30.300 0.000 0.000 0.871 13 R HN 0.335 nan 8.270 nan 0.000 0.435 14 V N 1.970 121.866 119.914 -0.030 0.000 2.278 14 V HA -0.340 3.780 4.120 0.000 0.000 0.251 14 V C 2.194 178.270 176.094 -0.029 0.000 1.062 14 V CA 1.779 64.062 62.300 -0.028 0.000 1.038 14 V CB -0.376 31.425 31.823 -0.036 0.000 0.646 14 V HN 0.213 nan 8.190 nan 0.000 0.447 15 K N -0.757 119.609 120.400 -0.056 0.000 1.991 15 K HA -0.121 4.199 4.320 0.000 0.000 0.212 15 K C 2.096 178.709 176.600 0.021 0.000 1.049 15 K CA 1.727 57.995 56.287 -0.032 0.000 0.932 15 K CB -0.800 31.639 32.500 -0.101 0.000 0.717 15 K HN 0.386 nan 8.250 nan 0.000 0.441 16 M N 0.197 119.812 119.600 0.026 0.000 2.144 16 M HA -0.218 4.262 4.480 0.000 0.000 0.260 16 M C 1.951 178.268 176.300 0.029 0.000 1.067 16 M CA 1.206 56.532 55.300 0.043 0.000 1.095 16 M CB -0.161 32.464 32.600 0.041 0.000 1.365 16 M HN 0.091 nan 8.290 nan 0.000 0.406 17 L N 0.374 121.607 121.223 0.017 0.000 2.005 17 L HA -0.183 4.157 4.340 0.000 0.000 0.207 17 L C 2.305 179.184 176.870 0.014 0.000 1.072 17 L CA 1.895 56.743 54.840 0.013 0.000 0.744 17 L CB -0.682 41.381 42.059 0.007 0.000 0.895 17 L HN 0.186 nan 8.230 nan 0.000 0.433 18 R N -0.291 120.216 120.500 0.013 0.000 2.105 18 R HA -0.135 4.205 4.340 0.000 0.000 0.239 18 R C 2.175 178.486 176.300 0.019 0.000 1.135 18 R CA 1.236 57.344 56.100 0.014 0.000 0.967 18 R CB -1.199 29.109 30.300 0.013 0.000 0.861 18 R HN 0.612 nan 8.270 nan 0.000 0.442 19 G N 0.954 109.771 108.800 0.028 0.000 2.480 19 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 19 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 19 G C 1.446 176.359 174.900 0.021 0.000 1.200 19 G CA 0.924 46.042 45.100 0.030 0.000 0.782 19 G HN 0.278 nan 8.290 nan 0.000 0.554 20 V N 1.139 121.065 119.914 0.021 0.000 2.295 20 V HA -0.230 3.890 4.120 0.000 0.000 0.246 20 V C 2.313 178.415 176.094 0.013 0.000 1.049 20 V CA 2.870 65.180 62.300 0.016 0.000 1.024 20 V CB -0.873 30.961 31.823 0.018 0.000 0.648 20 V HN 0.537 nan 8.190 nan 0.000 0.447 21 N N -0.444 118.264 118.700 0.012 0.000 2.060 21 N HA -0.214 4.526 4.740 0.000 0.000 0.195 21 N C 1.784 177.299 175.510 0.008 0.000 1.028 21 N CA 1.930 54.986 53.050 0.010 0.000 0.861 21 N CB -0.298 38.194 38.487 0.009 0.000 1.029 21 N HN 0.459 nan 8.380 nan 0.000 0.428 22 V N 1.798 121.718 119.914 0.009 0.000 2.255 22 V HA -0.243 3.877 4.120 0.000 0.000 0.247 22 V C 2.252 178.350 176.094 0.006 0.000 1.051 22 V CA 1.455 63.759 62.300 0.008 0.000 1.018 22 V CB -0.655 31.173 31.823 0.009 0.000 0.641 22 V HN 0.405 nan 8.190 nan 0.000 0.445 23 L N -0.024 121.203 121.223 0.006 0.000 1.970 23 L HA -0.243 4.097 4.340 0.000 0.000 0.212 23 L C 2.616 179.488 176.870 0.003 0.000 1.071 23 L CA 2.483 57.326 54.840 0.004 0.000 0.751 23 L CB -0.780 41.281 42.059 0.004 0.000 0.889 23 L HN 0.397 nan 8.230 nan 0.000 0.432 24 A N -0.423 122.400 122.820 0.005 0.000 1.908 24 A HA -0.266 4.054 4.320 0.000 0.000 0.218 24 A C 1.804 179.390 177.584 0.004 0.000 1.181 24 A CA 2.043 54.083 52.037 0.005 0.000 0.627 24 A CB -0.692 18.312 19.000 0.007 0.000 0.818 24 A HN 0.533 nan 8.150 nan 0.000 0.445 25 D N -0.182 120.221 120.400 0.004 0.000 2.218 25 D HA 0.005 4.645 4.640 0.000 0.000 0.204 25 D C 2.083 178.384 176.300 0.002 0.000 0.976 25 D CA 1.305 55.307 54.000 0.003 0.000 0.853 25 D CB -0.248 40.554 40.800 0.003 0.000 0.939 25 D HN 0.459 nan 8.370 nan 0.000 0.481 26 A N 0.130 122.951 122.820 0.001 0.000 1.930 26 A HA -0.029 4.291 4.320 0.000 0.000 0.215 26 A C 2.285 179.869 177.584 -0.001 0.000 1.176 26 A CA 0.689 52.726 52.037 0.000 0.000 0.632 26 A CB -0.368 18.631 19.000 -0.000 0.000 0.819 26 A HN 0.178 nan 8.150 nan 0.000 0.445 27 V N 0.874 120.788 119.914 -0.001 0.000 2.878 27 V HA -0.093 4.027 4.120 0.000 0.000 0.250 27 V C 2.371 178.464 176.094 -0.001 0.000 1.075 27 V CA 1.867 64.166 62.300 -0.002 0.000 1.096 27 V CB -0.355 31.465 31.823 -0.003 0.000 0.724 27 V HN 0.779 nan 8.190 nan 0.000 0.467 28 K N 0.759 121.160 120.400 0.001 0.000 2.362 28 K HA -0.067 4.253 4.320 0.000 0.000 0.200 28 K C 1.582 178.184 176.600 0.002 0.000 1.046 28 K CA 1.802 58.091 56.287 0.002 0.000 0.952 28 K CB -0.501 32.001 32.500 0.004 0.000 0.753 28 K HN 0.505 nan 8.250 nan 0.000 0.466 29 V N -0.216 119.699 119.914 0.001 0.000 3.380 29 V HA -0.050 4.070 4.120 0.000 0.000 0.268 29 V C 1.822 177.917 176.094 0.000 0.000 1.168 29 V CA 1.346 63.646 62.300 0.001 0.000 1.156 29 V CB -0.862 30.962 31.823 0.001 0.000 0.785 29 V HN 0.495 nan 8.190 nan 0.000 0.487 30 T N -3.108 111.446 114.554 -0.001 0.000 3.086 30 T HA 0.194 4.544 4.350 0.000 0.000 0.250 30 T C 1.458 176.157 174.700 -0.002 0.000 1.074 30 T CA 0.550 62.649 62.100 -0.002 0.000 0.988 30 T CB 0.412 69.278 68.868 -0.004 0.000 0.988 30 T HN 0.343 nan 8.240 nan 0.000 0.530 31 L N 2.600 123.823 121.223 0.000 0.000 2.027 31 L HA 0.351 4.691 4.340 0.000 0.000 0.206 31 L C 1.707 178.577 176.870 0.001 0.000 1.074 31 L CA 1.353 56.194 54.840 0.001 0.000 0.745 31 L CB -1.361 40.700 42.059 0.004 0.000 0.898 31 L HN 0.393 nan 8.230 nan 0.000 0.433 32 G N -0.437 108.365 108.800 0.003 0.000 2.492 32 G HA2 -0.021 3.939 3.960 0.000 0.000 0.308 32 G HA3 -0.021 3.939 3.960 0.000 0.000 0.308 32 G C -1.541 173.354 174.900 -0.007 0.000 1.323 32 G CA 0.340 45.441 45.100 0.002 0.000 1.132 32 G HN 0.411 nan 8.290 nan 0.000 0.630 33 P HA 0.139 nan 4.420 nan 0.000 0.245 33 P C 0.236 177.525 177.300 -0.017 0.000 1.206 33 P CA 0.804 63.891 63.100 -0.021 0.000 0.781 33 P CB 0.514 32.193 31.700 -0.035 0.000 0.994 34 K N 0.838 121.231 120.400 -0.011 0.000 3.163 34 K HA 0.344 4.664 4.320 0.000 0.000 0.186 34 K C 0.620 177.219 176.600 -0.002 0.000 1.111 34 K CA -0.364 55.918 56.287 -0.007 0.000 0.918 34 K CB 1.186 33.682 32.500 -0.006 0.000 1.059 34 K HN -0.015 nan 8.250 nan 0.000 0.558 35 G N 1.174 109.972 108.800 -0.003 0.000 2.594 35 G HA2 0.098 4.058 3.960 0.000 0.000 0.243 35 G HA3 0.098 4.058 3.960 0.000 0.000 0.243 35 G C 0.264 175.164 174.900 -0.001 0.000 1.229 35 G CA -0.466 44.633 45.100 -0.001 0.000 0.843 35 G HN 0.213 nan 8.290 nan 0.000 0.578 36 R N 0.046 120.546 120.500 -0.000 0.000 2.583 36 R HA 0.199 4.539 4.340 0.000 0.000 0.268 36 R C 0.521 176.820 176.300 -0.002 0.000 1.101 36 R CA -0.419 55.681 56.100 -0.000 0.000 1.180 36 R CB 0.221 30.521 30.300 0.000 0.000 1.128 36 R HN 0.742 nan 8.270 nan 0.000 0.568 37 N N -0.331 118.368 118.700 -0.002 0.000 2.472 37 N HA 0.381 5.121 4.740 0.000 0.000 0.289 37 N C -0.787 174.722 175.510 -0.002 0.000 1.156 37 N CA -0.692 52.357 53.050 -0.002 0.000 0.940 37 N CB 1.746 40.231 38.487 -0.002 0.000 1.200 37 N HN 0.044 nan 8.380 nan 0.000 0.511 38 V N 1.294 121.206 119.914 -0.002 0.000 2.540 38 V HA 0.272 4.392 4.120 0.000 0.000 0.302 38 V C -0.101 175.992 176.094 -0.002 0.000 1.035 38 V CA -0.824 61.474 62.300 -0.002 0.000 0.873 38 V CB 2.006 33.827 31.823 -0.003 0.000 0.992 38 V HN 0.403 nan 8.190 nan 0.000 0.428 39 V N 5.962 125.874 119.914 -0.002 0.000 2.370 39 V HA 0.436 4.556 4.120 0.000 0.000 0.279 39 V C -0.545 175.548 176.094 -0.002 0.000 1.029 39 V CA -0.554 61.744 62.300 -0.002 0.000 0.870 39 V CB 1.422 33.244 31.823 -0.002 0.000 0.984 39 V HN 0.493 nan 8.190 nan 0.000 0.451 40 L N 4.297 125.519 121.223 -0.001 0.000 2.318 40 L HA 0.496 4.836 4.340 0.000 0.000 0.277 40 L C 0.108 176.978 176.870 0.001 0.000 1.008 40 L CA -0.282 54.558 54.840 -0.001 0.000 0.846 40 L CB 0.897 42.955 42.059 -0.001 0.000 1.220 40 L HN 0.611 nan 8.230 nan 0.000 0.423 41 D N 3.344 123.743 120.400 -0.001 0.000 2.364 41 D HA 0.182 4.822 4.640 0.000 0.000 0.236 41 D C -0.080 176.224 176.300 0.006 0.000 1.221 41 D CA 0.501 54.500 54.000 -0.001 0.000 0.891 41 D CB 0.823 41.618 40.800 -0.007 0.000 1.190 41 D HN 0.422 nan 8.370 nan 0.000 0.449 42 K N 0.192 120.598 120.400 0.010 0.000 2.551 42 K HA 0.248 4.568 4.320 0.000 0.000 0.269 42 K C 0.459 177.079 176.600 0.033 0.000 0.949 42 K CA -0.539 55.766 56.287 0.031 0.000 0.849 42 K CB 1.250 33.774 32.500 0.040 0.000 1.411 42 K HN 0.370 nan 8.250 nan 0.000 0.432 43 S N 1.604 117.346 115.700 0.069 0.000 2.436 43 S HA -0.006 4.464 4.470 0.000 0.000 0.208 43 S C 0.586 175.162 174.600 -0.040 0.000 1.063 43 S CA 0.844 59.045 58.200 0.001 0.000 1.120 43 S CB -0.530 62.721 63.200 0.085 0.000 1.053 43 S HN 0.447 nan 8.310 nan 0.000 0.407 44 F N 2.457 122.401 119.950 -0.010 0.000 2.429 44 F HA 0.538 5.065 4.527 0.000 0.000 0.348 44 F C 1.445 177.240 175.800 -0.008 0.000 1.109 44 F CA 0.229 58.224 58.000 -0.008 0.000 1.232 44 F CB -0.544 38.451 39.000 -0.009 0.000 1.157 44 F HN 0.675 nan 8.300 nan 0.000 0.564 45 G N 0.755 109.640 108.800 0.141 0.000 2.693 45 G HA2 0.190 4.150 3.960 0.000 0.000 0.226 45 G HA3 0.190 4.150 3.960 0.000 0.000 0.226 45 G C -0.576 174.349 174.900 0.043 0.000 1.354 45 G CA -0.747 44.402 45.100 0.082 0.000 0.873 45 G HN 1.142 nan 8.290 nan 0.000 0.562 46 A N 1.118 123.957 122.820 0.032 0.000 2.332 46 A HA 0.781 5.101 4.320 0.000 0.000 0.258 46 A C -0.671 176.923 177.584 0.017 0.000 1.087 46 A CA 0.032 52.079 52.037 0.017 0.000 0.802 46 A CB -0.102 18.906 19.000 0.014 0.000 1.042 46 A HN 0.938 nan 8.150 nan 0.000 0.489 47 P HA 0.239 nan 4.420 nan 0.000 0.275 47 P C -0.367 176.937 177.300 0.007 0.000 1.270 47 P CA -0.013 63.092 63.100 0.007 0.000 0.791 47 P CB 0.312 32.014 31.700 0.002 0.000 1.089 48 T N 0.624 115.182 114.554 0.005 0.000 2.792 48 T HA 0.532 4.882 4.350 0.000 0.000 0.280 48 T C 0.096 174.796 174.700 0.001 0.000 0.990 48 T CA -0.353 61.749 62.100 0.004 0.000 0.960 48 T CB 0.121 68.991 68.868 0.004 0.000 0.939 48 T HN 0.162 nan 8.240 nan 0.000 0.439 49 I N 2.609 123.179 120.570 0.000 0.000 2.359 49 I HA 0.575 4.745 4.170 0.000 0.000 0.294 49 I C 0.396 176.512 176.117 -0.002 0.000 0.987 49 I CA -0.570 60.729 61.300 -0.001 0.000 1.225 49 I CB 1.812 39.812 38.000 -0.001 0.000 1.366 49 I HN 0.448 nan 8.210 nan 0.000 0.466 50 T N 4.184 118.736 114.554 -0.003 0.000 2.982 50 T HA 0.297 4.647 4.350 0.000 0.000 0.321 50 T C -0.130 174.567 174.700 -0.004 0.000 1.229 50 T CA -0.561 61.537 62.100 -0.004 0.000 1.044 50 T CB 1.648 70.513 68.868 -0.004 0.000 1.184 50 T HN 0.661 nan 8.240 nan 0.000 0.477 51 K N 1.744 122.141 120.400 -0.005 0.000 2.399 51 K HA 0.233 4.553 4.320 0.000 0.000 0.204 51 K C -0.498 176.098 176.600 -0.006 0.000 1.023 51 K CA -0.144 56.140 56.287 -0.005 0.000 1.127 51 K CB 0.426 32.923 32.500 -0.006 0.000 0.856 51 K HN 0.397 nan 8.250 nan 0.000 0.514 52 D N -0.556 119.840 120.400 -0.007 0.000 2.460 52 D HA 0.152 4.792 4.640 0.000 0.000 0.232 52 D C 1.152 177.447 176.300 -0.010 0.000 1.079 52 D CA -0.437 53.558 54.000 -0.009 0.000 0.864 52 D CB 1.169 41.964 40.800 -0.009 0.000 1.048 52 D HN 0.146 nan 8.370 nan 0.000 0.523 53 G N 2.349 111.143 108.800 -0.010 0.000 2.547 53 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 53 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 53 G C 1.515 176.407 174.900 -0.013 0.000 1.140 53 G CA 1.141 46.235 45.100 -0.010 0.000 0.760 53 G HN 0.474 nan 8.290 nan 0.000 0.583 54 V N 0.534 120.438 119.914 -0.017 0.000 2.287 54 V HA -0.193 3.927 4.120 0.000 0.000 0.248 54 V C 3.069 179.152 176.094 -0.017 0.000 1.053 54 V CA 2.294 64.582 62.300 -0.020 0.000 1.027 54 V CB -0.620 31.189 31.823 -0.024 0.000 0.646 54 V HN 0.398 nan 8.190 nan 0.000 0.447 55 S N -0.572 115.120 115.700 -0.014 0.000 2.382 55 S HA -0.148 4.322 4.470 0.000 0.000 0.228 55 S C 1.949 176.543 174.600 -0.011 0.000 1.027 55 S CA 1.445 59.638 58.200 -0.012 0.000 0.991 55 S CB -0.103 63.091 63.200 -0.010 0.000 0.823 55 S HN 0.376 nan 8.310 nan 0.000 0.469 56 V N 1.776 121.684 119.914 -0.010 0.000 2.270 56 V HA -0.172 3.948 4.120 0.000 0.000 0.245 56 V C 2.639 178.727 176.094 -0.009 0.000 1.043 56 V CA 1.704 64.000 62.300 -0.008 0.000 1.014 56 V CB -1.267 30.552 31.823 -0.006 0.000 0.645 56 V HN 0.528 nan 8.190 nan 0.000 0.447 57 A N 0.417 123.231 122.820 -0.011 0.000 1.884 57 A HA -0.351 3.969 4.320 0.000 0.000 0.219 57 A C 2.364 179.941 177.584 -0.013 0.000 1.197 57 A CA 2.607 54.637 52.037 -0.012 0.000 0.637 57 A CB -0.764 18.227 19.000 -0.015 0.000 0.827 57 A HN 0.528 nan 8.150 nan 0.000 0.450 58 R N -0.670 119.821 120.500 -0.015 0.000 2.154 58 R HA -0.237 4.103 4.340 0.000 0.000 0.248 58 R C 1.744 178.036 176.300 -0.013 0.000 1.155 58 R CA 2.062 58.153 56.100 -0.016 0.000 0.979 58 R CB -0.205 30.085 30.300 -0.017 0.000 0.869 58 R HN 0.495 nan 8.270 nan 0.000 0.452 59 E N -0.195 119.998 120.200 -0.011 0.000 2.318 59 E HA 0.088 4.438 4.350 0.000 0.000 0.193 59 E C -0.145 176.451 176.600 -0.008 0.000 0.998 59 E CA 0.152 56.547 56.400 -0.009 0.000 0.859 59 E CB 0.260 29.956 29.700 -0.007 0.000 0.812 59 E HN 0.210 nan 8.360 nan 0.000 0.492 60 I N 2.058 122.623 120.570 -0.007 0.000 2.517 60 I HA 0.144 4.314 4.170 0.000 0.000 0.285 60 I C 0.128 176.242 176.117 -0.006 0.000 1.106 60 I CA 0.427 61.724 61.300 -0.005 0.000 1.402 60 I CB 0.310 38.307 38.000 -0.004 0.000 1.399 60 I HN 0.064 nan 8.210 nan 0.000 0.535 61 E N 7.047 127.244 120.200 -0.005 0.000 2.311 61 E HA 0.507 4.857 4.350 0.000 0.000 0.281 61 E C -1.710 174.888 176.600 -0.004 0.000 0.905 61 E CA -0.586 55.811 56.400 -0.006 0.000 0.778 61 E CB 1.949 31.644 29.700 -0.009 0.000 1.240 61 E HN 0.454 nan 8.360 nan 0.000 0.410 62 L N 3.194 124.416 121.223 -0.002 0.000 2.332 62 L HA 0.411 4.751 4.340 0.000 0.000 0.269 62 L C 1.430 178.301 176.870 0.001 0.000 1.016 62 L CA -0.496 54.346 54.840 0.003 0.000 0.809 62 L CB 1.516 43.583 42.059 0.013 0.000 1.280 62 L HN 0.746 nan 8.230 nan 0.000 0.447 63 E N 0.359 120.563 120.200 0.006 0.000 2.051 63 E HA -0.145 4.205 4.350 0.000 0.000 0.189 63 E C 0.403 177.007 176.600 0.007 0.000 0.979 63 E CA 0.315 56.717 56.400 0.003 0.000 0.803 63 E CB 0.297 30.000 29.700 0.005 0.000 0.761 63 E HN 0.624 nan 8.360 nan 0.000 0.451 64 D N 2.049 122.465 120.400 0.027 0.000 2.346 64 D HA -0.026 4.614 4.640 0.000 0.000 0.267 64 D C -0.675 175.655 176.300 0.051 0.000 1.320 64 D CA 0.115 54.149 54.000 0.057 0.000 0.951 64 D CB 0.265 41.114 40.800 0.081 0.000 1.079 64 D HN 0.105 nan 8.370 nan 0.000 0.509 65 K N 2.737 123.125 120.400 -0.020 0.000 2.455 65 K HA 0.069 4.389 4.320 0.000 0.000 0.269 65 K C 0.558 177.107 176.600 -0.085 0.000 0.972 65 K CA -0.345 55.861 56.287 -0.134 0.000 0.938 65 K CB 0.691 33.020 32.500 -0.285 0.000 0.931 65 K HN 0.340 nan 8.250 nan 0.000 0.507 66 F N -1.446 118.491 119.950 -0.021 0.000 2.516 66 F HA -0.349 4.178 4.527 0.000 0.000 0.759 66 F C 1.988 177.779 175.800 -0.016 0.000 0.485 66 F CA 1.617 59.603 58.000 -0.023 0.000 0.787 66 F CB -1.475 37.509 39.000 -0.027 0.000 1.625 66 F HN 0.758 nan 8.300 nan 0.000 0.280 67 E N 0.315 120.651 120.200 0.227 0.000 2.086 67 E HA -0.333 4.017 4.350 0.000 0.000 0.205 67 E C 1.602 178.243 176.600 0.069 0.000 1.027 67 E CA 2.067 58.532 56.400 0.109 0.000 0.830 67 E CB -0.377 29.372 29.700 0.083 0.000 0.751 67 E HN 0.453 nan 8.360 nan 0.000 0.456 68 N N -0.177 118.551 118.700 0.047 0.000 2.061 68 N HA -0.195 4.545 4.740 0.000 0.000 0.193 68 N C 1.727 177.244 175.510 0.012 0.000 1.030 68 N CA 1.709 54.767 53.050 0.014 0.000 0.856 68 N CB -0.043 38.436 38.487 -0.014 0.000 1.023 68 N HN 0.150 nan 8.380 nan 0.000 0.424 69 M N -0.703 118.907 119.600 0.015 0.000 2.086 69 M HA -0.059 4.421 4.480 0.000 0.000 0.261 69 M C 2.270 178.587 176.300 0.030 0.000 1.067 69 M CA 1.592 56.900 55.300 0.013 0.000 1.116 69 M CB -0.962 31.650 32.600 0.019 0.000 1.348 69 M HN 0.307 nan 8.290 nan 0.000 0.407 70 G N 0.592 109.422 108.800 0.050 0.000 2.681 70 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 70 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 70 G C 1.594 176.510 174.900 0.027 0.000 1.210 70 G CA 1.714 46.839 45.100 0.042 0.000 0.783 70 G HN 0.566 nan 8.290 nan 0.000 0.609 71 A N -0.808 122.026 122.820 0.022 0.000 1.898 71 A HA -0.010 4.310 4.320 0.000 0.000 0.216 71 A C 2.392 179.980 177.584 0.007 0.000 1.181 71 A CA 1.974 54.019 52.037 0.013 0.000 0.620 71 A CB -0.352 18.654 19.000 0.010 0.000 0.819 71 A HN 0.338 nan 8.150 nan 0.000 0.442 72 Q N -0.898 118.904 119.800 0.004 0.000 2.291 72 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 72 Q C 1.968 177.967 176.000 -0.001 0.000 0.976 72 Q CA 1.282 57.084 55.803 -0.002 0.000 0.875 72 Q CB -0.409 28.325 28.738 -0.006 0.000 0.927 72 Q HN 0.775 nan 8.270 nan 0.000 0.450 73 M N -0.816 118.788 119.600 0.007 0.000 2.098 73 M HA -0.133 4.348 4.480 0.000 0.000 0.262 73 M C 2.187 178.492 176.300 0.008 0.000 1.072 73 M CA 1.002 56.308 55.300 0.011 0.000 1.133 73 M CB -0.128 32.485 32.600 0.021 0.000 1.344 73 M HN -0.061 nan 8.290 nan 0.000 0.414 74 V N 0.562 120.483 119.914 0.011 0.000 2.332 74 V HA -0.326 3.794 4.120 0.000 0.000 0.248 74 V C 2.143 178.232 176.094 -0.008 0.000 1.055 74 V CA 1.852 64.157 62.300 0.008 0.000 1.038 74 V CB -0.815 31.015 31.823 0.012 0.000 0.651 74 V HN 0.440 nan 8.190 nan 0.000 0.450 75 K N -0.428 119.966 120.400 -0.011 0.000 2.113 75 K HA -0.256 4.064 4.320 0.000 0.000 0.208 75 K C 2.288 178.865 176.600 -0.039 0.000 1.047 75 K CA 1.827 58.100 56.287 -0.023 0.000 0.928 75 K CB -0.179 32.311 32.500 -0.017 0.000 0.716 75 K HN 0.544 nan 8.250 nan 0.000 0.446 76 E N 0.365 120.545 120.200 -0.034 0.000 2.072 76 E HA -0.145 4.205 4.350 0.000 0.000 0.190 76 E C 1.996 178.537 176.600 -0.098 0.000 0.982 76 E CA 0.793 57.162 56.400 -0.050 0.000 0.803 76 E CB 0.223 29.906 29.700 -0.028 0.000 0.755 76 E HN 0.041 nan 8.360 nan 0.000 0.453 77 V N 1.044 120.910 119.914 -0.080 0.000 2.270 77 V HA -0.255 3.865 4.120 0.000 0.000 0.245 77 V C 2.395 178.340 176.094 -0.248 0.000 1.043 77 V CA 1.923 64.149 62.300 -0.124 0.000 1.014 77 V CB -0.577 31.256 31.823 0.016 0.000 0.645 77 V HN 0.395 nan 8.190 nan 0.000 0.447 78 A N -0.948 121.798 122.820 -0.123 0.000 1.972 78 A HA -0.240 4.080 4.320 0.000 0.000 0.219 78 A C 2.546 180.041 177.584 -0.149 0.000 1.169 78 A CA 2.226 54.199 52.037 -0.108 0.000 0.635 78 A CB -0.776 18.197 19.000 -0.046 0.000 0.810 78 A HN 0.537 nan 8.150 nan 0.000 0.446 79 S N -0.694 114.921 115.700 -0.143 0.000 2.382 79 S HA -0.183 4.287 4.470 0.000 0.000 0.228 79 S C 2.026 176.509 174.600 -0.196 0.000 1.027 79 S CA 1.863 59.984 58.200 -0.132 0.000 0.991 79 S CB -0.283 62.862 63.200 -0.092 0.000 0.823 79 S HN 0.598 nan 8.310 nan 0.000 0.469 80 K N 0.431 120.630 120.400 -0.335 0.000 2.155 80 K HA 0.102 4.422 4.320 0.000 0.000 0.203 80 K C 2.341 178.632 176.600 -0.514 0.000 1.052 80 K CA 0.820 56.833 56.287 -0.457 0.000 0.948 80 K CB -0.409 31.684 32.500 -0.679 0.000 0.728 80 K HN 0.433 nan 8.250 nan 0.000 0.448 81 A N 2.053 124.512 122.820 -0.602 0.000 1.869 81 A HA -0.301 4.019 4.320 0.000 0.000 0.218 81 A C 1.979 179.524 177.584 -0.066 0.000 1.203 81 A CA 2.091 54.037 52.037 -0.151 0.000 0.638 81 A CB -0.994 17.991 19.000 -0.024 0.000 0.831 81 A HN 0.369 nan 8.150 nan 0.000 0.450 82 N N 0.049 118.687 118.700 -0.102 0.000 2.137 82 N HA -0.184 4.556 4.740 0.000 0.000 0.190 82 N C 0.951 176.408 175.510 -0.088 0.000 1.017 82 N CA 1.805 54.801 53.050 -0.090 0.000 0.859 82 N CB -0.376 38.056 38.487 -0.091 0.000 1.002 82 N HN 0.466 nan 8.380 nan 0.000 0.428 83 D N -0.021 120.330 120.400 -0.083 0.000 2.219 83 D HA -0.050 4.590 4.640 0.000 0.000 0.205 83 D C 0.900 177.200 176.300 0.000 0.000 0.970 83 D CA 0.639 54.613 54.000 -0.044 0.000 0.851 83 D CB -0.083 40.688 40.800 -0.049 0.000 0.943 83 D HN 0.322 nan 8.370 nan 0.000 0.488 84 A N -0.964 121.866 122.820 0.017 0.000 2.574 84 A HA 0.706 5.026 4.320 0.000 0.000 0.283 84 A C 1.056 178.681 177.584 0.069 0.000 1.270 84 A CA 0.514 52.595 52.037 0.075 0.000 0.945 84 A CB 0.497 19.592 19.000 0.159 0.000 1.127 84 A HN 0.150 nan 8.150 nan 0.000 0.522 85 A N -2.435 120.400 122.820 0.025 0.000 1.703 85 A HA 0.539 4.859 4.320 0.000 0.000 0.152 85 A C 1.298 178.845 177.584 -0.061 0.000 1.447 85 A CA 0.833 52.879 52.037 0.015 0.000 1.675 85 A CB -0.509 18.503 19.000 0.021 0.000 1.582 85 A HN 1.699 nan 8.150 nan 0.000 0.983 86 G N -0.978 107.727 108.800 -0.159 0.000 2.870 86 G HA2 0.172 4.132 3.960 0.000 0.000 0.216 86 G HA3 0.172 4.132 3.960 0.000 0.000 0.216 86 G C -0.433 174.351 174.900 -0.193 0.000 0.973 86 G CA 0.715 45.606 45.100 -0.348 0.000 0.807 86 G HN 0.775 nan 8.290 nan 0.000 0.573 87 D N -2.062 118.277 120.400 -0.102 0.000 2.779 87 D HA 0.497 5.137 4.640 0.000 0.000 0.331 87 D C 0.995 177.273 176.300 -0.037 0.000 1.331 87 D CA 0.415 54.377 54.000 -0.063 0.000 0.866 87 D CB 1.011 41.786 40.800 -0.042 0.000 1.409 87 D HN 1.099 nan 8.370 nan 0.000 0.486 88 G N -0.525 108.262 108.800 -0.022 0.000 2.238 88 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 88 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 88 G C 1.103 175.998 174.900 -0.008 0.000 0.996 88 G CA 0.964 46.062 45.100 -0.004 0.000 0.632 88 G HN 0.503 nan 8.290 nan 0.000 0.503 89 T N 1.408 115.946 114.554 -0.027 0.000 2.624 89 T HA -0.239 4.111 4.350 0.000 0.000 0.266 89 T C 2.425 177.115 174.700 -0.018 0.000 1.050 89 T CA 2.770 64.851 62.100 -0.032 0.000 1.163 89 T CB -0.722 68.122 68.868 -0.040 0.000 0.861 89 T HN 0.557 nan 8.240 nan 0.000 0.443 90 T N 1.614 116.160 114.554 -0.013 0.000 2.777 90 T HA -0.083 4.267 4.350 0.000 0.000 0.266 90 T C 2.345 177.046 174.700 0.002 0.000 1.040 90 T CA 1.611 63.707 62.100 -0.006 0.000 1.141 90 T CB -0.693 68.172 68.868 -0.006 0.000 0.868 90 T HN 0.468 nan 8.240 nan 0.000 0.444 91 T N 2.370 116.928 114.554 0.005 0.000 2.674 91 T HA -0.046 4.304 4.350 0.000 0.000 0.265 91 T C 2.446 177.158 174.700 0.021 0.000 1.039 91 T CA 1.169 63.277 62.100 0.013 0.000 1.150 91 T CB -0.796 68.082 68.868 0.016 0.000 0.864 91 T HN 0.423 nan 8.240 nan 0.000 0.427 92 A N 1.855 124.690 122.820 0.025 0.000 1.882 92 A HA -0.290 4.031 4.320 0.000 0.000 0.220 92 A C 2.558 180.159 177.584 0.028 0.000 1.253 92 A CA 2.833 54.893 52.037 0.037 0.000 0.664 92 A CB -1.687 17.329 19.000 0.027 0.000 0.838 92 A HN 0.517 nan 8.150 nan 0.000 0.460 93 T N -0.439 114.123 114.554 0.013 0.000 2.684 93 T HA -0.146 4.205 4.350 0.000 0.000 0.267 93 T C 1.856 176.564 174.700 0.013 0.000 1.036 93 T CA 1.772 63.878 62.100 0.010 0.000 1.148 93 T CB -0.608 68.262 68.868 0.002 0.000 0.863 93 T HN 0.207 nan 8.240 nan 0.000 0.436 94 V N 1.130 121.052 119.914 0.013 0.000 2.407 94 V HA -0.087 4.033 4.120 0.000 0.000 0.248 94 V C 2.416 178.519 176.094 0.016 0.000 1.055 94 V CA 1.347 63.655 62.300 0.012 0.000 1.049 94 V CB -0.673 31.157 31.823 0.011 0.000 0.662 94 V HN 0.400 nan 8.190 nan 0.000 0.455 95 L N -0.148 121.087 121.223 0.020 0.000 2.049 95 L HA -0.041 4.299 4.340 0.000 0.000 0.203 95 L C 2.790 179.674 176.870 0.025 0.000 1.074 95 L CA 1.360 56.213 54.840 0.023 0.000 0.749 95 L CB -0.806 41.270 42.059 0.029 0.000 0.907 95 L HN 0.314 nan 8.230 nan 0.000 0.439 96 A N -0.302 122.536 122.820 0.029 0.000 1.884 96 A HA -0.364 3.956 4.320 0.000 0.000 0.219 96 A C 2.240 179.838 177.584 0.023 0.000 1.197 96 A CA 2.372 54.427 52.037 0.030 0.000 0.637 96 A CB -0.884 18.137 19.000 0.034 0.000 0.827 96 A HN 0.543 nan 8.150 nan 0.000 0.450 97 Q N -0.712 119.099 119.800 0.019 0.000 2.152 97 Q HA -0.185 4.156 4.340 0.000 0.000 0.206 97 Q C 2.150 178.159 176.000 0.014 0.000 0.985 97 Q CA 1.810 57.622 55.803 0.015 0.000 0.863 97 Q CB -0.341 28.404 28.738 0.012 0.000 0.904 97 Q HN 0.645 nan 8.270 nan 0.000 0.422 98 A N 0.477 123.306 122.820 0.015 0.000 1.898 98 A HA -0.116 4.204 4.320 0.000 0.000 0.216 98 A C 1.926 179.517 177.584 0.013 0.000 1.181 98 A CA 1.250 53.294 52.037 0.013 0.000 0.620 98 A CB -0.452 18.555 19.000 0.013 0.000 0.819 98 A HN 0.447 nan 8.150 nan 0.000 0.442 99 I N -0.301 120.279 120.570 0.016 0.000 2.162 99 I HA -0.183 3.987 4.170 0.000 0.000 0.238 99 I C 2.258 178.383 176.117 0.015 0.000 1.076 99 I CA 1.121 62.430 61.300 0.015 0.000 1.353 99 I CB -0.475 37.536 38.000 0.018 0.000 1.063 99 I HN 0.236 nan 8.210 nan 0.000 0.408 100 I N 0.640 121.220 120.570 0.017 0.000 2.145 100 I HA -0.344 3.826 4.170 0.000 0.000 0.244 100 I C 2.635 178.760 176.117 0.013 0.000 1.075 100 I CA 1.787 63.097 61.300 0.016 0.000 1.332 100 I CB -0.856 37.155 38.000 0.019 0.000 1.033 100 I HN 0.278 nan 8.210 nan 0.000 0.410 101 T N 0.029 114.590 114.554 0.012 0.000 2.720 101 T HA -0.163 4.187 4.350 0.000 0.000 0.268 101 T C 1.851 176.556 174.700 0.008 0.000 1.037 101 T CA 1.396 63.502 62.100 0.009 0.000 1.144 101 T CB -0.108 68.765 68.868 0.008 0.000 0.864 101 T HN 0.307 nan 8.240 nan 0.000 0.444 102 E N 0.154 120.359 120.200 0.009 0.000 2.122 102 E HA 0.098 4.448 4.350 0.000 0.000 0.190 102 E C 2.446 179.050 176.600 0.008 0.000 0.977 102 E CA 0.674 57.078 56.400 0.007 0.000 0.820 102 E CB -0.721 28.983 29.700 0.007 0.000 0.770 102 E HN 0.515 nan 8.360 nan 0.000 0.462 103 G N 1.940 110.745 108.800 0.009 0.000 2.587 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 103 G C 1.510 176.415 174.900 0.009 0.000 1.240 103 G CA 0.673 45.779 45.100 0.010 0.000 0.794 103 G HN 0.167 nan 8.290 nan 0.000 0.580 104 L N 0.807 122.036 121.223 0.010 0.000 2.081 104 L HA -0.033 4.307 4.340 0.000 0.000 0.212 104 L C 2.708 179.581 176.870 0.006 0.000 1.080 104 L CA 1.703 56.548 54.840 0.009 0.000 0.754 104 L CB -0.766 41.299 42.059 0.009 0.000 0.893 104 L HN 0.238 nan 8.230 nan 0.000 0.433 105 K N -1.356 119.048 120.400 0.006 0.000 2.147 105 K HA -0.137 4.183 4.320 0.000 0.000 0.205 105 K C 2.043 178.645 176.600 0.004 0.000 1.049 105 K CA 1.158 57.447 56.287 0.004 0.000 0.936 105 K CB -0.032 32.471 32.500 0.004 0.000 0.722 105 K HN 0.354 nan 8.250 nan 0.000 0.446 106 A N 0.519 123.342 122.820 0.005 0.000 1.854 106 A HA -0.115 4.205 4.320 0.000 0.000 0.214 106 A C 2.181 179.768 177.584 0.005 0.000 1.192 106 A CA 1.564 53.603 52.037 0.005 0.000 0.611 106 A CB -0.891 18.112 19.000 0.005 0.000 0.832 106 A HN 0.247 nan 8.150 nan 0.000 0.442 107 V N -0.557 119.361 119.914 0.006 0.000 2.332 107 V HA -0.148 3.972 4.120 0.000 0.000 0.248 107 V C 2.444 178.541 176.094 0.005 0.000 1.055 107 V CA 2.504 64.808 62.300 0.007 0.000 1.038 107 V CB -1.044 30.785 31.823 0.009 0.000 0.651 107 V HN 0.578 nan 8.190 nan 0.000 0.450 108 A N -0.194 122.629 122.820 0.004 0.000 2.121 108 A HA 0.283 4.603 4.320 0.000 0.000 0.218 108 A C 2.321 179.906 177.584 0.001 0.000 1.154 108 A CA 1.696 53.734 52.037 0.002 0.000 0.679 108 A CB -0.763 18.238 19.000 0.001 0.000 0.795 108 A HN 1.097 nan 8.150 nan 0.000 0.458 109 A N -1.931 120.890 122.820 0.002 0.000 2.132 109 A HA 0.443 4.763 4.320 0.000 0.000 0.213 109 A C 1.528 179.112 177.584 0.001 0.000 1.154 109 A CA 1.158 53.195 52.037 0.001 0.000 0.753 109 A CB -0.358 18.643 19.000 0.002 0.000 0.826 109 A HN 1.751 nan 8.150 nan 0.000 0.469 110 G N -1.366 107.435 108.800 0.002 0.000 2.186 110 G HA2 -0.099 3.861 3.960 0.000 0.000 0.130 110 G HA3 -0.099 3.861 3.960 0.000 0.000 0.130 110 G C -0.157 174.744 174.900 0.002 0.000 1.031 110 G CA 0.007 45.108 45.100 0.001 0.000 0.697 110 G HN 0.270 nan 8.290 nan 0.000 0.494 111 M N 0.145 119.746 119.600 0.003 0.000 2.724 111 M HA 0.419 4.899 4.480 0.000 0.000 0.310 111 M C 0.142 176.444 176.300 0.004 0.000 1.217 111 M CA -0.991 54.311 55.300 0.003 0.000 0.894 111 M CB 1.365 33.967 32.600 0.004 0.000 1.719 111 M HN 0.074 nan 8.290 nan 0.000 0.479 112 N N 2.137 120.840 118.700 0.004 0.000 2.416 112 N HA 0.131 4.871 4.740 0.000 0.000 0.265 112 N C -2.126 173.388 175.510 0.007 0.000 1.195 112 N CA -1.223 51.830 53.050 0.005 0.000 0.943 112 N CB 1.085 39.574 38.487 0.004 0.000 1.115 112 N HN 0.268 nan 8.380 nan 0.000 0.481 113 P HA -0.102 nan 4.420 nan 0.000 0.218 113 P C 1.272 178.578 177.300 0.010 0.000 1.148 113 P CA 1.073 64.179 63.100 0.011 0.000 0.822 113 P CB 0.297 32.005 31.700 0.013 0.000 0.784 114 M N -0.999 118.606 119.600 0.009 0.000 2.236 114 M HA -0.071 4.409 4.480 0.000 0.000 0.266 114 M C 1.412 177.716 176.300 0.007 0.000 1.070 114 M CA 1.601 56.906 55.300 0.008 0.000 1.137 114 M CB -0.891 31.714 32.600 0.008 0.000 1.378 114 M HN -0.211 nan 8.290 nan 0.000 0.426 115 D N -0.320 120.083 120.400 0.006 0.000 2.097 115 D HA -0.093 4.547 4.640 0.000 0.000 0.197 115 D C 2.091 178.394 176.300 0.005 0.000 0.984 115 D CA 1.241 55.244 54.000 0.005 0.000 0.826 115 D CB -0.269 40.533 40.800 0.004 0.000 0.973 115 D HN 0.311 nan 8.370 nan 0.000 0.460 116 L N 0.892 122.118 121.223 0.006 0.000 2.042 116 L HA -0.197 4.143 4.340 0.000 0.000 0.210 116 L C 2.556 179.430 176.870 0.007 0.000 1.076 116 L CA 1.264 56.108 54.840 0.007 0.000 0.749 116 L CB -0.319 41.745 42.059 0.008 0.000 0.893 116 L HN -0.006 nan 8.230 nan 0.000 0.432 117 K N 0.165 120.570 120.400 0.008 0.000 2.057 117 K HA -0.227 4.093 4.320 0.000 0.000 0.207 117 K C 2.327 178.930 176.600 0.005 0.000 1.049 117 K CA 1.345 57.636 56.287 0.008 0.000 0.931 117 K CB -0.024 32.482 32.500 0.010 0.000 0.714 117 K HN 0.093 nan 8.250 nan 0.000 0.440 118 R N -0.169 120.334 120.500 0.005 0.000 2.083 118 R HA -0.128 4.212 4.340 0.000 0.000 0.237 118 R C 2.363 178.664 176.300 0.002 0.000 1.137 118 R CA 1.791 57.893 56.100 0.003 0.000 0.951 118 R CB -0.698 29.603 30.300 0.003 0.000 0.851 118 R HN 0.443 nan 8.270 nan 0.000 0.434 119 G N 0.998 109.800 108.800 0.003 0.000 2.545 119 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 119 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 119 G C 1.412 176.314 174.900 0.003 0.000 1.218 119 G CA 1.298 46.400 45.100 0.003 0.000 0.787 119 G HN 0.273 nan 8.290 nan 0.000 0.571 120 I N 1.256 121.828 120.570 0.004 0.000 2.143 120 I HA -0.245 3.925 4.170 0.000 0.000 0.245 120 I C 2.378 178.496 176.117 0.002 0.000 1.068 120 I CA 1.809 63.111 61.300 0.005 0.000 1.326 120 I CB -0.179 37.825 38.000 0.007 0.000 1.028 120 I HN 0.113 nan 8.210 nan 0.000 0.412 121 D N 0.235 120.635 120.400 0.000 0.000 2.178 121 D HA -0.196 4.444 4.640 0.000 0.000 0.202 121 D C 2.072 178.369 176.300 -0.005 0.000 0.974 121 D CA 1.074 55.071 54.000 -0.004 0.000 0.841 121 D CB -0.203 40.594 40.800 -0.005 0.000 0.953 121 D HN 0.354 nan 8.370 nan 0.000 0.478 122 K N 0.792 121.190 120.400 -0.002 0.000 2.025 122 K HA -0.066 4.254 4.320 0.000 0.000 0.207 122 K C 2.060 178.659 176.600 -0.001 0.000 1.049 122 K CA 1.218 57.504 56.287 -0.002 0.000 0.933 122 K CB -0.023 32.477 32.500 -0.000 0.000 0.714 122 K HN -0.002 nan 8.250 nan 0.000 0.438 123 A N 0.531 123.352 122.820 0.001 0.000 1.902 123 A HA -0.112 4.208 4.320 0.000 0.000 0.217 123 A C 2.219 179.803 177.584 0.001 0.000 1.181 123 A CA 1.662 53.700 52.037 0.002 0.000 0.623 123 A CB -0.634 18.368 19.000 0.004 0.000 0.818 123 A HN 0.182 nan 8.150 nan 0.000 0.443 124 V N -0.440 119.473 119.914 -0.002 0.000 2.343 124 V HA -0.225 3.895 4.120 0.000 0.000 0.247 124 V C 2.724 178.813 176.094 -0.008 0.000 1.051 124 V CA 2.441 64.738 62.300 -0.005 0.000 1.036 124 V CB -1.317 30.500 31.823 -0.010 0.000 0.654 124 V HN 0.593 nan 8.190 nan 0.000 0.451 125 T N 0.457 115.005 114.554 -0.009 0.000 2.684 125 T HA -0.229 4.121 4.350 0.000 0.000 0.267 125 T C 2.068 176.765 174.700 -0.005 0.000 1.036 125 T CA 1.893 63.987 62.100 -0.010 0.000 1.148 125 T CB -0.468 68.395 68.868 -0.009 0.000 0.863 125 T HN 0.589 nan 8.240 nan 0.000 0.436 126 A N 1.471 124.290 122.820 -0.002 0.000 1.858 126 A HA 0.109 4.429 4.320 0.000 0.000 0.216 126 A C 2.676 180.262 177.584 0.003 0.000 1.190 126 A CA 2.040 54.077 52.037 0.001 0.000 0.617 126 A CB -1.276 17.725 19.000 0.002 0.000 0.827 126 A HN 0.520 nan 8.150 nan 0.000 0.443 127 A N -0.648 122.173 122.820 0.003 0.000 1.940 127 A HA -0.036 4.284 4.320 0.000 0.000 0.219 127 A C 2.197 179.783 177.584 0.004 0.000 1.176 127 A CA 1.868 53.908 52.037 0.006 0.000 0.631 127 A CB -0.976 18.028 19.000 0.007 0.000 0.814 127 A HN 0.451 nan 8.150 nan 0.000 0.446 128 V N -0.185 119.729 119.914 -0.001 0.000 2.490 128 V HA -0.212 3.908 4.120 0.000 0.000 0.250 128 V C 2.576 178.670 176.094 0.001 0.000 1.061 128 V CA 2.263 64.562 62.300 -0.003 0.000 1.064 128 V CB -0.698 31.119 31.823 -0.011 0.000 0.670 128 V HN 0.506 nan 8.190 nan 0.000 0.461 129 E N 0.165 120.366 120.200 0.001 0.000 2.028 129 E HA -0.147 4.203 4.350 0.000 0.000 0.191 129 E C 2.349 178.953 176.600 0.007 0.000 0.988 129 E CA 1.011 57.413 56.400 0.003 0.000 0.799 129 E CB -0.336 29.366 29.700 0.003 0.000 0.755 129 E HN 0.503 nan 8.360 nan 0.000 0.447 130 E N 0.058 120.263 120.200 0.008 0.000 2.130 130 E HA -0.195 4.156 4.350 0.000 0.000 0.196 130 E C 2.119 178.727 176.600 0.014 0.000 0.998 130 E CA 0.590 56.997 56.400 0.011 0.000 0.806 130 E CB -0.221 29.486 29.700 0.013 0.000 0.738 130 E HN 0.153 nan 8.360 nan 0.000 0.459 131 L N 1.401 122.631 121.223 0.013 0.000 2.046 131 L HA -0.159 4.181 4.340 0.000 0.000 0.208 131 L C 2.172 179.051 176.870 0.014 0.000 1.077 131 L CA 1.628 56.477 54.840 0.015 0.000 0.747 131 L CB -0.233 41.834 42.059 0.013 0.000 0.896 131 L HN -0.028 nan 8.230 nan 0.000 0.432 132 K N -1.118 119.289 120.400 0.011 0.000 2.209 132 K HA -0.092 4.228 4.320 0.000 0.000 0.204 132 K C 1.980 178.587 176.600 0.012 0.000 1.048 132 K CA 1.108 57.402 56.287 0.011 0.000 0.940 132 K CB -0.174 32.331 32.500 0.008 0.000 0.729 132 K HN 0.380 nan 8.250 nan 0.000 0.451 133 A N 1.265 124.093 122.820 0.013 0.000 1.874 133 A HA -0.081 4.239 4.320 0.000 0.000 0.214 133 A C 2.018 179.612 177.584 0.016 0.000 1.189 133 A CA 0.708 52.752 52.037 0.013 0.000 0.615 133 A CB -0.360 18.647 19.000 0.012 0.000 0.830 133 A HN 0.218 nan 8.150 nan 0.000 0.443 134 L N 0.314 121.548 121.223 0.019 0.000 2.291 134 L HA 0.097 4.437 4.340 0.000 0.000 0.214 134 L C 1.350 178.234 176.870 0.023 0.000 1.120 134 L CA 1.130 55.984 54.840 0.023 0.000 0.799 134 L CB -0.586 41.489 42.059 0.027 0.000 0.925 134 L HN 0.266 nan 8.230 nan 0.000 0.446 135 S N -0.352 115.360 115.700 0.020 0.000 2.544 135 S HA 0.115 4.585 4.470 0.000 0.000 0.290 135 S C -0.056 174.555 174.600 0.019 0.000 1.276 135 S CA -0.522 57.690 58.200 0.019 0.000 1.075 135 S CB 0.070 63.281 63.200 0.017 0.000 0.849 135 S HN 0.096 nan 8.310 nan 0.000 0.494 136 V N 9.034 128.960 119.914 0.019 0.000 2.364 136 V HA 0.330 4.450 4.120 0.000 0.000 0.272 136 V C -1.897 174.207 176.094 0.016 0.000 1.036 136 V CA -1.764 60.546 62.300 0.018 0.000 0.880 136 V CB 0.876 32.711 31.823 0.020 0.000 0.991 136 V HN 0.782 nan 8.190 nan 0.000 0.460 137 P HA 0.075 nan 4.420 nan 0.000 0.268 137 P C -0.511 176.797 177.300 0.013 0.000 1.208 137 P CA -0.108 63.000 63.100 0.013 0.000 0.777 137 P CB 0.376 32.083 31.700 0.012 0.000 0.875 138 C N 2.363 121.671 119.300 0.012 0.000 3.123 138 C HA 0.507 4.967 4.460 0.000 0.000 0.284 138 C C 1.211 176.208 174.990 0.011 0.000 1.076 138 C CA 0.227 59.252 59.018 0.012 0.000 1.416 138 C CB -1.022 26.726 27.740 0.013 0.000 1.841 138 C HN 0.635 nan 8.230 nan 0.000 0.501 139 S N 2.370 118.075 115.700 0.009 0.000 2.807 139 S HA 0.187 4.657 4.470 0.000 0.000 0.247 139 S C 0.421 175.025 174.600 0.006 0.000 1.078 139 S CA 0.530 58.735 58.200 0.008 0.000 0.867 139 S CB -0.084 63.120 63.200 0.008 0.000 0.797 139 S HN 0.927 nan 8.310 nan 0.000 0.515 140 D N 0.894 121.298 120.400 0.006 0.000 2.348 140 D HA 0.325 4.965 4.640 0.000 0.000 0.249 140 D C 0.859 177.162 176.300 0.004 0.000 1.110 140 D CA -0.187 53.816 54.000 0.005 0.000 0.967 140 D CB 1.015 41.818 40.800 0.005 0.000 1.139 140 D HN 0.081 nan 8.370 nan 0.000 0.466 141 S N -0.105 115.597 115.700 0.003 0.000 2.387 141 S HA -0.215 4.255 4.470 0.000 0.000 0.230 141 S C 1.603 176.205 174.600 0.003 0.000 1.035 141 S CA 1.497 59.699 58.200 0.002 0.000 1.014 141 S CB -0.296 62.905 63.200 0.001 0.000 0.836 141 S HN 0.613 nan 8.310 nan 0.000 0.466 142 K N 0.822 121.224 120.400 0.003 0.000 2.063 142 K HA -0.087 4.233 4.320 0.000 0.000 0.208 142 K C 2.058 178.661 176.600 0.005 0.000 1.048 142 K CA 1.366 57.656 56.287 0.004 0.000 0.928 142 K CB -0.310 32.193 32.500 0.004 0.000 0.713 142 K HN 0.326 nan 8.250 nan 0.000 0.442 143 A N 0.716 123.540 122.820 0.006 0.000 1.970 143 A HA -0.042 4.278 4.320 0.000 0.000 0.216 143 A C 1.905 179.494 177.584 0.007 0.000 1.170 143 A CA 0.735 52.777 52.037 0.007 0.000 0.645 143 A CB -0.326 18.679 19.000 0.008 0.000 0.816 143 A HN 0.214 nan 8.150 nan 0.000 0.447 144 I N 0.504 121.078 120.570 0.006 0.000 2.076 144 I HA -0.266 3.904 4.170 0.000 0.000 0.237 144 I C 2.992 179.112 176.117 0.006 0.000 1.059 144 I CA 1.508 62.811 61.300 0.006 0.000 1.317 144 I CB -1.725 36.277 38.000 0.004 0.000 1.037 144 I HN 0.345 nan 8.210 nan 0.000 0.398 145 A N -0.061 122.761 122.820 0.004 0.000 1.917 145 A HA -0.316 4.005 4.320 0.000 0.000 0.219 145 A C 2.366 179.953 177.584 0.004 0.000 1.182 145 A CA 2.274 54.313 52.037 0.003 0.000 0.633 145 A CB -0.900 18.101 19.000 0.002 0.000 0.819 145 A HN 0.603 nan 8.150 nan 0.000 0.448 146 Q N -0.860 118.943 119.800 0.005 0.000 2.020 146 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 146 Q C 2.032 178.035 176.000 0.006 0.000 0.982 146 Q CA 1.979 57.785 55.803 0.005 0.000 0.838 146 Q CB -0.267 28.475 28.738 0.006 0.000 0.899 146 Q HN 0.391 nan 8.270 nan 0.000 0.423 147 V N 0.138 120.056 119.914 0.008 0.000 2.515 147 V HA -0.151 3.969 4.120 0.000 0.000 0.250 147 V C 2.033 178.133 176.094 0.010 0.000 1.058 147 V CA 1.867 64.172 62.300 0.010 0.000 1.064 147 V CB -0.607 31.224 31.823 0.012 0.000 0.675 147 V HN 0.640 nan 8.190 nan 0.000 0.461 148 G N -0.236 108.569 108.800 0.009 0.000 2.433 148 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 148 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 148 G C 1.758 176.662 174.900 0.007 0.000 1.186 148 G CA 1.680 46.785 45.100 0.009 0.000 0.779 148 G HN 0.571 nan 8.290 nan 0.000 0.543 149 T N -0.350 114.207 114.554 0.004 0.000 2.821 149 T HA 0.002 4.352 4.350 0.000 0.000 0.267 149 T C 2.406 177.106 174.700 0.001 0.000 1.046 149 T CA 1.153 63.255 62.100 0.002 0.000 1.139 149 T CB -0.246 68.623 68.868 0.001 0.000 0.871 149 T HN 0.191 nan 8.240 nan 0.000 0.454 150 I N 1.326 121.897 120.570 0.002 0.000 2.252 150 I HA -0.118 4.052 4.170 0.000 0.000 0.245 150 I C 3.029 179.146 176.117 0.000 0.000 1.102 150 I CA 1.254 62.554 61.300 -0.001 0.000 1.385 150 I CB -0.346 37.654 38.000 -0.000 0.000 1.064 150 I HN 0.295 nan 8.210 nan 0.000 0.414 151 S N 0.152 115.855 115.700 0.005 0.000 2.406 151 S HA 0.003 4.473 4.470 0.000 0.000 0.228 151 S C 1.863 176.467 174.600 0.007 0.000 1.020 151 S CA 1.038 59.243 58.200 0.008 0.000 0.965 151 S CB -0.136 63.073 63.200 0.016 0.000 0.798 151 S HN 0.440 nan 8.310 nan 0.000 0.488 152 A N 1.452 124.276 122.820 0.006 0.000 2.327 152 A HA 0.297 4.617 4.320 0.000 0.000 0.228 152 A C 0.524 178.108 177.584 0.000 0.000 1.275 152 A CA 0.017 52.057 52.037 0.005 0.000 0.875 152 A CB -0.928 18.075 19.000 0.005 0.000 0.925 152 A HN 0.755 nan 8.150 nan 0.000 0.493 153 N N 0.184 118.883 118.700 -0.002 0.000 2.590 153 N HA -0.194 4.546 4.740 0.000 0.000 0.273 153 N C -0.110 175.396 175.510 -0.006 0.000 1.210 153 N CA 0.463 53.510 53.050 -0.006 0.000 0.676 153 N CB -1.086 37.397 38.487 -0.007 0.000 0.881 153 N HN 0.403 nan 8.380 nan 0.000 0.550 154 S N 0.231 115.927 115.700 -0.006 0.000 3.521 154 S HA -0.212 4.258 4.470 0.000 0.000 0.362 154 S C -0.375 174.222 174.600 -0.004 0.000 1.044 154 S CA 1.173 59.369 58.200 -0.006 0.000 1.091 154 S CB -0.650 62.545 63.200 -0.009 0.000 0.908 154 S HN 0.713 nan 8.310 nan 0.000 0.473 155 D N 0.632 121.030 120.400 -0.003 0.000 2.479 155 D HA 0.302 4.942 4.640 0.000 0.000 0.247 155 D C 1.009 177.308 176.300 -0.002 0.000 1.119 155 D CA -0.480 53.519 54.000 -0.002 0.000 0.922 155 D CB 0.479 41.278 40.800 -0.002 0.000 1.014 155 D HN 0.404 nan 8.370 nan 0.000 0.510 156 E N 0.358 120.557 120.200 -0.002 0.000 2.147 156 E HA -0.230 4.120 4.350 0.000 0.000 0.199 156 E C 1.789 178.388 176.600 -0.001 0.000 1.005 156 E CA 1.762 58.161 56.400 -0.001 0.000 0.810 156 E CB 0.260 29.959 29.700 -0.001 0.000 0.736 156 E HN 0.573 nan 8.360 nan 0.000 0.460 157 T N -1.644 112.909 114.554 -0.002 0.000 2.915 157 T HA -0.093 4.257 4.350 0.000 0.000 0.269 157 T C 1.939 176.638 174.700 -0.002 0.000 1.071 157 T CA 1.092 63.191 62.100 -0.002 0.000 1.132 157 T CB -0.253 68.614 68.868 -0.003 0.000 0.878 157 T HN -0.035 nan 8.240 nan 0.000 0.479 158 V N 1.804 121.717 119.914 -0.001 0.000 2.283 158 V HA 0.104 4.224 4.120 0.000 0.000 0.243 158 V C 3.172 179.265 176.094 -0.001 0.000 1.039 158 V CA 1.715 64.015 62.300 -0.001 0.000 1.016 158 V CB -1.531 30.292 31.823 0.001 0.000 0.650 158 V HN 0.635 nan 8.190 nan 0.000 0.449 159 G N -0.362 108.438 108.800 0.000 0.000 2.476 159 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 159 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 159 G C 1.642 176.542 174.900 -0.000 0.000 1.164 159 G CA 1.309 46.410 45.100 0.001 0.000 0.768 159 G HN 0.456 nan 8.290 nan 0.000 0.560 160 K N -0.618 119.782 120.400 -0.001 0.000 2.059 160 K HA -0.139 4.181 4.320 0.000 0.000 0.212 160 K C 2.485 179.083 176.600 -0.003 0.000 1.050 160 K CA 1.332 57.618 56.287 -0.002 0.000 0.927 160 K CB -0.236 32.263 32.500 -0.002 0.000 0.714 160 K HN 0.243 nan 8.250 nan 0.000 0.447 161 L N 1.002 122.222 121.223 -0.004 0.000 2.027 161 L HA -0.103 4.237 4.340 0.000 0.000 0.206 161 L C 2.186 179.052 176.870 -0.007 0.000 1.074 161 L CA 1.386 56.223 54.840 -0.006 0.000 0.745 161 L CB -0.475 41.580 42.059 -0.006 0.000 0.898 161 L HN 0.222 nan 8.230 nan 0.000 0.433 162 I N -0.840 119.727 120.570 -0.006 0.000 2.163 162 I HA -0.336 3.834 4.170 0.000 0.000 0.243 162 I C 2.537 178.650 176.117 -0.006 0.000 1.085 162 I CA 1.317 62.613 61.300 -0.007 0.000 1.347 162 I CB -0.451 37.547 38.000 -0.004 0.000 1.044 162 I HN 0.235 nan 8.210 nan 0.000 0.408 163 A N -0.012 122.806 122.820 -0.003 0.000 1.933 163 A HA -0.244 4.076 4.320 0.000 0.000 0.218 163 A C 2.211 179.793 177.584 -0.004 0.000 1.175 163 A CA 1.758 53.794 52.037 -0.002 0.000 0.628 163 A CB -0.567 18.433 19.000 -0.001 0.000 0.814 163 A HN 0.456 nan 8.150 nan 0.000 0.444 164 E N -0.601 119.596 120.200 -0.005 0.000 2.152 164 E HA -0.030 4.320 4.350 0.000 0.000 0.192 164 E C 2.261 178.857 176.600 -0.007 0.000 0.983 164 E CA 0.723 57.120 56.400 -0.005 0.000 0.818 164 E CB -0.180 29.517 29.700 -0.005 0.000 0.758 164 E HN 0.638 nan 8.360 nan 0.000 0.467 165 A N 0.793 123.608 122.820 -0.009 0.000 1.872 165 A HA -0.134 4.186 4.320 0.000 0.000 0.214 165 A C 2.104 179.681 177.584 -0.011 0.000 1.187 165 A CA 1.050 53.080 52.037 -0.011 0.000 0.614 165 A CB -0.320 18.671 19.000 -0.015 0.000 0.826 165 A HN 0.129 nan 8.150 nan 0.000 0.442 166 M N -0.914 118.680 119.600 -0.009 0.000 2.229 166 M HA -0.135 4.345 4.480 0.000 0.000 0.264 166 M C 1.642 177.938 176.300 -0.005 0.000 1.063 166 M CA 1.646 56.941 55.300 -0.008 0.000 1.114 166 M CB -0.485 32.112 32.600 -0.006 0.000 1.387 166 M HN 0.377 nan 8.290 nan 0.000 0.420 167 D N 0.598 120.995 120.400 -0.005 0.000 2.218 167 D HA -0.116 4.524 4.640 0.000 0.000 0.204 167 D C 1.974 178.271 176.300 -0.005 0.000 0.976 167 D CA 1.139 55.136 54.000 -0.004 0.000 0.853 167 D CB 0.259 41.057 40.800 -0.003 0.000 0.939 167 D HN 0.198 nan 8.370 nan 0.000 0.481 168 K N -0.880 119.517 120.400 -0.006 0.000 2.214 168 K HA 0.118 4.438 4.320 0.000 0.000 0.201 168 K C 1.272 177.868 176.600 -0.007 0.000 1.049 168 K CA 0.220 56.503 56.287 -0.006 0.000 0.978 168 K CB 0.630 33.126 32.500 -0.007 0.000 0.842 168 K HN -0.001 nan 8.250 nan 0.000 0.474 169 V N 0.508 120.417 119.914 -0.008 0.000 3.528 169 V HA 0.230 4.350 4.120 0.000 0.000 0.294 169 V C -0.105 175.985 176.094 -0.007 0.000 1.404 169 V CA 0.676 62.971 62.300 -0.008 0.000 1.065 169 V CB 0.207 32.023 31.823 -0.011 0.000 0.904 169 V HN 0.561 nan 8.190 nan 0.000 0.435 170 G N 0.655 109.452 108.800 -0.006 0.000 2.699 170 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 170 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 170 G C 0.136 175.033 174.900 -0.005 0.000 1.301 170 G CA 0.066 45.164 45.100 -0.004 0.000 0.816 170 G HN 0.281 nan 8.290 nan 0.000 0.595 171 K N -0.044 120.355 120.400 -0.003 0.000 2.211 171 K HA -0.049 4.271 4.320 0.000 0.000 0.203 171 K C 2.111 178.709 176.600 -0.003 0.000 1.050 171 K CA 1.750 58.035 56.287 -0.002 0.000 0.945 171 K CB 0.045 32.546 32.500 0.002 0.000 0.732 171 K HN 0.421 nan 8.250 nan 0.000 0.451 172 E N 0.266 120.464 120.200 -0.002 0.000 2.250 172 E HA 0.037 4.388 4.350 0.000 0.000 0.192 172 E C 0.700 177.296 176.600 -0.007 0.000 0.986 172 E CA 0.149 56.548 56.400 -0.002 0.000 0.849 172 E CB -0.030 29.671 29.700 0.001 0.000 0.797 172 E HN 0.293 nan 8.360 nan 0.000 0.482 173 G N 0.283 109.078 108.800 -0.008 0.000 2.647 173 G HA2 0.136 4.096 3.960 0.000 0.000 0.234 173 G HA3 0.136 4.096 3.960 0.000 0.000 0.234 173 G C -0.129 174.759 174.900 -0.019 0.000 1.252 173 G CA -0.387 44.706 45.100 -0.011 0.000 0.846 173 G HN 0.032 nan 8.290 nan 0.000 0.589 174 V N 1.457 121.358 119.914 -0.022 0.000 2.488 174 V HA 0.320 4.440 4.120 0.000 0.000 0.277 174 V C 0.285 176.357 176.094 -0.037 0.000 1.046 174 V CA -0.036 62.243 62.300 -0.033 0.000 0.986 174 V CB 0.618 32.420 31.823 -0.035 0.000 0.989 174 V HN 0.472 nan 8.190 nan 0.000 0.475 175 I N 4.851 125.393 120.570 -0.048 0.000 2.418 175 I HA 0.553 4.723 4.170 0.000 0.000 0.287 175 I C 0.365 176.447 176.117 -0.058 0.000 1.008 175 I CA -0.060 61.211 61.300 -0.047 0.000 1.104 175 I CB 2.196 40.170 38.000 -0.044 0.000 1.264 175 I HN 0.797 nan 8.210 nan 0.000 0.438 176 T N 2.439 116.964 114.554 -0.049 0.000 2.910 176 T HA 0.839 5.189 4.350 0.000 0.000 0.287 176 T C -0.604 174.073 174.700 -0.038 0.000 1.050 176 T CA -0.875 61.195 62.100 -0.049 0.000 1.011 176 T CB 2.021 70.862 68.868 -0.046 0.000 1.195 176 T HN 0.170 nan 8.240 nan 0.000 0.540 177 V N 1.152 121.046 119.914 -0.033 0.000 2.443 177 V HA 0.489 4.609 4.120 0.000 0.000 0.293 177 V C -0.219 175.863 176.094 -0.019 0.000 1.021 177 V CA -0.771 61.515 62.300 -0.024 0.000 0.848 177 V CB 1.255 33.066 31.823 -0.020 0.000 0.998 177 V HN 0.956 nan 8.190 nan 0.000 0.424 178 E N 1.765 121.955 120.200 -0.018 0.000 2.239 178 E HA 0.423 4.773 4.350 0.000 0.000 0.261 178 E C -1.200 175.393 176.600 -0.012 0.000 1.016 178 E CA -0.954 55.437 56.400 -0.015 0.000 0.882 178 E CB 1.384 31.074 29.700 -0.017 0.000 1.190 178 E HN 0.658 nan 8.360 nan 0.000 0.415 179 D N 0.389 120.783 120.400 -0.011 0.000 2.390 179 D HA 0.228 4.868 4.640 0.000 0.000 0.249 179 D C -0.088 176.206 176.300 -0.010 0.000 1.144 179 D CA 0.244 54.239 54.000 -0.009 0.000 0.880 179 D CB 0.992 41.787 40.800 -0.008 0.000 1.182 179 D HN 0.419 nan 8.370 nan 0.000 0.451 180 G N 0.340 109.135 108.800 -0.008 0.000 2.503 180 G HA2 0.311 4.271 3.960 0.000 0.000 0.257 180 G HA3 0.311 4.271 3.960 0.000 0.000 0.257 180 G C 1.063 175.958 174.900 -0.008 0.000 1.214 180 G CA -0.348 44.747 45.100 -0.008 0.000 0.839 180 G HN 0.510 nan 8.290 nan 0.000 0.559 181 T N -0.592 113.957 114.554 -0.008 0.000 3.010 181 T HA 0.301 4.651 4.350 0.000 0.000 0.252 181 T C 1.359 176.055 174.700 -0.007 0.000 1.047 181 T CA 0.819 62.914 62.100 -0.008 0.000 1.140 181 T CB 0.151 69.014 68.868 -0.008 0.000 0.885 181 T HN 0.716 nan 8.240 nan 0.000 0.464 182 G N 0.886 109.683 108.800 -0.006 0.000 3.008 182 G HA2 0.528 4.488 3.960 0.000 0.000 0.181 182 G HA3 0.528 4.488 3.960 0.000 0.000 0.181 182 G C 0.350 175.247 174.900 -0.005 0.000 1.309 182 G CA -0.244 44.852 45.100 -0.006 0.000 1.009 182 G HN 0.244 nan 8.290 nan 0.000 0.584 183 L N -0.895 120.325 121.223 -0.005 0.000 2.375 183 L HA 0.311 4.651 4.340 0.000 0.000 0.215 183 L C 0.932 177.800 176.870 -0.005 0.000 1.108 183 L CA 0.711 55.549 54.840 -0.004 0.000 0.830 183 L CB -0.355 41.702 42.059 -0.004 0.000 0.959 183 L HN 0.246 nan 8.230 nan 0.000 0.457 184 Q N 1.477 121.274 119.800 -0.005 0.000 2.293 184 Q HA 0.161 4.501 4.340 0.000 0.000 0.251 184 Q C -0.798 175.199 176.000 -0.006 0.000 0.930 184 Q CA -0.210 55.590 55.803 -0.005 0.000 0.893 184 Q CB 0.761 29.496 28.738 -0.005 0.000 1.215 184 Q HN 0.306 nan 8.270 nan 0.000 0.425 185 D N 2.030 122.427 120.400 -0.006 0.000 2.350 185 D HA 0.163 4.803 4.640 0.000 0.000 0.249 185 D C -0.241 176.055 176.300 -0.007 0.000 1.119 185 D CA 0.219 54.215 54.000 -0.006 0.000 0.886 185 D CB 1.126 41.922 40.800 -0.006 0.000 1.195 185 D HN 0.345 nan 8.370 nan 0.000 0.437 186 E N 0.671 120.866 120.200 -0.008 0.000 2.244 186 E HA 0.575 4.925 4.350 0.000 0.000 0.266 186 E C -0.770 175.824 176.600 -0.010 0.000 0.914 186 E CA -0.867 55.528 56.400 -0.009 0.000 0.794 186 E CB 2.533 32.227 29.700 -0.009 0.000 1.210 186 E HN 0.180 nan 8.360 nan 0.000 0.414 187 L N 2.802 124.019 121.223 -0.010 0.000 2.471 187 L HA 0.363 4.703 4.340 0.000 0.000 0.263 187 L C -1.592 175.272 176.870 -0.011 0.000 0.985 187 L CA -0.434 54.400 54.840 -0.011 0.000 0.868 187 L CB 0.737 42.790 42.059 -0.010 0.000 1.203 187 L HN 0.484 nan 8.230 nan 0.000 0.429 188 D N 3.689 124.081 120.400 -0.012 0.000 2.228 188 D HA 0.489 5.129 4.640 0.000 0.000 0.247 188 D C -0.479 175.813 176.300 -0.013 0.000 0.995 188 D CA -0.227 53.766 54.000 -0.012 0.000 0.903 188 D CB 2.828 43.620 40.800 -0.013 0.000 1.205 188 D HN 0.269 nan 8.370 nan 0.000 0.459 189 V N -0.871 119.036 119.914 -0.012 0.000 2.459 189 V HA 0.763 4.883 4.120 0.000 0.000 0.295 189 V C -0.078 176.009 176.094 -0.012 0.000 1.029 189 V CA -0.700 61.593 62.300 -0.012 0.000 0.874 189 V CB 1.573 33.389 31.823 -0.010 0.000 0.985 189 V HN 0.322 nan 8.190 nan 0.000 0.438 190 V N 2.285 122.192 119.914 -0.012 0.000 3.147 190 V HA 0.515 4.635 4.120 0.000 0.000 0.306 190 V C -0.635 175.453 176.094 -0.011 0.000 1.209 190 V CA -0.563 61.730 62.300 -0.012 0.000 1.023 190 V CB 2.501 34.315 31.823 -0.015 0.000 1.059 190 V HN 1.037 nan 8.190 nan 0.000 0.435 191 E N 3.268 123.462 120.200 -0.009 0.000 2.292 191 E HA 0.467 4.817 4.350 0.000 0.000 0.265 191 E C 0.171 176.769 176.600 -0.004 0.000 1.093 191 E CA 0.561 56.958 56.400 -0.005 0.000 0.922 191 E CB 0.785 30.483 29.700 -0.004 0.000 1.001 191 E HN 0.953 nan 8.360 nan 0.000 0.444 192 G N 1.688 110.488 108.800 -0.000 0.000 2.606 192 G HA2 0.644 4.604 3.960 0.000 0.000 0.300 192 G HA3 0.644 4.604 3.960 0.000 0.000 0.300 192 G C -1.222 173.686 174.900 0.012 0.000 1.360 192 G CA -0.653 44.448 45.100 0.002 0.000 0.783 192 G HN 0.378 nan 8.290 nan 0.000 0.484 193 M N -0.091 119.518 119.600 0.015 0.000 2.534 193 M HA 0.550 5.030 4.480 0.000 0.000 0.280 193 M C -2.276 174.024 176.300 0.001 0.000 1.217 193 M CA -0.643 54.680 55.300 0.039 0.000 0.893 193 M CB 2.511 35.172 32.600 0.101 0.000 1.730 193 M HN 0.711 nan 8.290 nan 0.000 0.483 194 Q N 3.572 123.376 119.800 0.006 0.000 2.305 194 Q HA 0.666 5.006 4.340 0.000 0.000 0.271 194 Q C -2.217 173.789 176.000 0.009 0.000 1.046 194 Q CA -0.637 55.106 55.803 -0.099 0.000 0.798 194 Q CB 2.038 30.720 28.738 -0.094 0.000 1.286 194 Q HN 0.589 nan 8.270 nan 0.000 0.435 195 F N -0.134 119.814 119.950 -0.002 0.000 2.603 195 F HA 0.520 5.047 4.527 0.000 0.000 0.317 195 F C -0.472 175.330 175.800 0.002 0.000 1.066 195 F CA -1.246 56.756 58.000 0.002 0.000 0.941 195 F CB 1.158 40.161 39.000 0.005 0.000 1.291 195 F HN 0.322 nan 8.300 nan 0.000 0.472 196 D N 2.293 122.853 120.400 0.267 0.000 2.688 196 D HA 0.188 4.828 4.640 0.000 0.000 0.228 196 D C -0.494 175.912 176.300 0.176 0.000 1.116 196 D CA 0.407 54.494 54.000 0.144 0.000 1.023 196 D CB -0.021 40.841 40.800 0.104 0.000 1.100 196 D HN 0.407 nan 8.370 nan 0.000 0.487 197 R N -0.438 120.173 120.500 0.185 0.000 2.564 197 R HA 0.525 4.865 4.340 0.000 0.000 0.284 197 R C 0.037 176.360 176.300 0.037 0.000 1.031 197 R CA -0.558 55.645 56.100 0.170 0.000 0.904 197 R CB 1.944 32.464 30.300 0.368 0.000 1.199 197 R HN 0.191 nan 8.270 nan 0.000 0.443 198 G N 1.410 110.190 108.800 -0.033 0.000 2.511 198 G HA2 0.332 4.292 3.960 0.000 0.000 0.316 198 G HA3 0.332 4.292 3.960 0.000 0.000 0.316 198 G C -0.849 173.996 174.900 -0.091 0.000 1.210 198 G CA -0.574 44.415 45.100 -0.184 0.000 0.969 198 G HN 0.539 nan 8.290 nan 0.000 0.492 199 Y N -1.151 119.216 120.300 0.112 0.000 2.652 199 Y HA 0.297 4.847 4.550 0.000 0.000 0.344 199 Y C 0.978 177.006 175.900 0.214 0.000 1.254 199 Y CA -1.141 57.065 58.100 0.176 0.000 1.480 199 Y CB 0.274 38.891 38.460 0.261 0.000 1.345 199 Y HN 0.139 nan 8.280 nan 0.000 0.617 200 L N 1.424 122.970 121.223 0.538 0.000 2.591 200 L HA 0.250 4.590 4.340 0.000 0.000 0.228 200 L C 0.303 177.431 176.870 0.430 0.000 1.133 200 L CA 0.709 55.801 54.840 0.420 0.000 0.880 200 L CB -0.611 41.647 42.059 0.332 0.000 1.033 200 L HN 0.776 nan 8.230 nan 0.000 0.450 201 S N -1.928 114.082 115.700 0.518 0.000 2.570 201 S HA 0.341 4.811 4.470 0.000 0.000 0.286 201 S C -2.441 172.108 174.600 -0.084 0.000 1.143 201 S CA -0.661 57.611 58.200 0.120 0.000 0.921 201 S CB 1.360 64.369 63.200 -0.318 0.000 1.108 201 S HN -0.193 nan 8.310 nan 0.000 0.456 202 P HA 0.011 nan 4.420 nan 0.000 0.234 202 P C 0.178 177.276 177.300 -0.337 0.000 1.162 202 P CA 0.799 63.673 63.100 -0.377 0.000 0.759 202 P CB -0.161 31.491 31.700 -0.080 0.000 0.813 203 Y N -3.056 116.961 120.300 -0.471 0.000 2.490 203 Y HA 0.130 4.680 4.550 0.000 0.000 0.281 203 Y C 1.471 177.122 175.900 -0.416 0.000 1.174 203 Y CA 0.250 58.097 58.100 -0.422 0.000 1.295 203 Y CB -0.784 37.420 38.460 -0.427 0.000 1.062 203 Y HN -0.061 nan 8.280 nan 0.000 0.522 204 F N -0.595 119.322 119.950 -0.056 0.000 2.664 204 F HA 0.148 4.675 4.527 0.000 0.000 0.296 204 F C 0.930 176.670 175.800 -0.101 0.000 1.125 204 F CA -0.698 57.269 58.000 -0.056 0.000 1.444 204 F CB -0.512 38.469 39.000 -0.032 0.000 1.114 204 F HN -0.195 nan 8.300 nan 0.000 0.576 205 I N 3.344 123.881 120.570 -0.055 0.000 2.845 205 I HA -0.172 3.998 4.170 0.000 0.000 0.290 205 I C 1.264 177.361 176.117 -0.034 0.000 1.202 205 I CA 0.374 61.628 61.300 -0.078 0.000 1.406 205 I CB 0.246 38.146 38.000 -0.167 0.000 1.383 205 I HN 0.290 nan 8.210 nan 0.000 0.549 206 N N 6.233 124.932 118.700 -0.001 0.000 2.294 206 N HA 0.001 4.741 4.740 0.000 0.000 0.186 206 N C 0.010 175.515 175.510 -0.009 0.000 1.107 206 N CA 0.010 53.060 53.050 -0.001 0.000 0.884 206 N CB 0.541 39.039 38.487 0.018 0.000 1.030 206 N HN 0.400 nan 8.380 nan 0.000 0.482 207 K N 2.376 122.772 120.400 -0.006 0.000 2.357 207 K HA 0.276 4.596 4.320 0.000 0.000 0.251 207 K C -1.779 174.814 176.600 -0.013 0.000 1.069 207 K CA -1.654 54.630 56.287 -0.006 0.000 0.994 207 K CB 2.171 34.675 32.500 0.006 0.000 1.411 207 K HN 0.044 nan 8.250 nan 0.000 0.450 208 P HA -0.173 nan 4.420 nan 0.000 0.218 208 P C 0.772 178.060 177.300 -0.019 0.000 1.149 208 P CA 1.164 64.243 63.100 -0.035 0.000 0.817 208 P CB 0.549 32.224 31.700 -0.043 0.000 0.785 209 E N 0.257 120.451 120.200 -0.011 0.000 2.005 209 E HA -0.122 4.228 4.350 0.000 0.000 0.198 209 E C 2.031 178.636 176.600 0.008 0.000 1.010 209 E CA 1.811 58.210 56.400 -0.003 0.000 0.825 209 E CB -1.576 28.123 29.700 -0.001 0.000 0.769 209 E HN 0.281 nan 8.360 nan 0.000 0.456 210 T N -0.409 114.155 114.554 0.018 0.000 2.929 210 T HA 0.055 4.405 4.350 0.000 0.000 0.271 210 T C 1.288 176.016 174.700 0.047 0.000 1.085 210 T CA 1.001 63.122 62.100 0.035 0.000 1.125 210 T CB -0.349 68.542 68.868 0.039 0.000 0.874 210 T HN 0.492 nan 8.240 nan 0.000 0.494 211 G N 1.306 110.126 108.800 0.035 0.000 2.272 211 G HA2 0.064 4.024 3.960 0.000 0.000 0.280 211 G HA3 0.064 4.024 3.960 0.000 0.000 0.280 211 G C 0.025 174.986 174.900 0.100 0.000 1.067 211 G CA 0.022 45.151 45.100 0.049 0.000 0.902 211 G HN 0.986 nan 8.290 nan 0.000 0.500 212 A N -1.532 121.333 122.820 0.074 0.000 2.483 212 A HA 0.946 5.266 4.320 0.000 0.000 0.286 212 A C -0.462 177.166 177.584 0.072 0.000 1.207 212 A CA -0.256 51.846 52.037 0.108 0.000 0.764 212 A CB 1.941 20.990 19.000 0.082 0.000 1.341 212 A HN 1.286 nan 8.150 nan 0.000 0.428 213 V N 1.654 121.623 119.914 0.092 0.000 2.325 213 V HA 0.329 4.449 4.120 0.000 0.000 0.280 213 V C -0.560 175.558 176.094 0.040 0.000 1.016 213 V CA -0.324 62.017 62.300 0.068 0.000 0.818 213 V CB 0.796 32.679 31.823 0.099 0.000 1.019 213 V HN 0.841 nan 8.190 nan 0.000 0.434 214 E N 5.271 125.486 120.200 0.025 0.000 2.174 214 E HA 0.656 5.006 4.350 0.000 0.000 0.282 214 E C -1.143 175.462 176.600 0.008 0.000 0.992 214 E CA -0.506 55.900 56.400 0.010 0.000 0.803 214 E CB 2.219 31.922 29.700 0.005 0.000 1.090 214 E HN 0.508 nan 8.360 nan 0.000 0.396 215 L N 2.705 123.928 121.223 -0.001 0.000 2.385 215 L HA 0.355 4.695 4.340 0.000 0.000 0.273 215 L C -0.098 176.765 176.870 -0.012 0.000 0.990 215 L CA -0.918 53.921 54.840 -0.001 0.000 0.821 215 L CB 1.868 43.927 42.059 -0.001 0.000 1.279 215 L HN 0.350 nan 8.230 nan 0.000 0.412 216 E N 1.738 121.931 120.200 -0.011 0.000 2.167 216 E HA 0.113 4.464 4.350 0.000 0.000 0.284 216 E C 0.328 176.902 176.600 -0.043 0.000 1.016 216 E CA -0.137 56.249 56.400 -0.023 0.000 0.817 216 E CB 1.606 31.297 29.700 -0.015 0.000 1.080 216 E HN 0.688 nan 8.360 nan 0.000 0.397 217 S N 2.544 118.205 115.700 -0.066 0.000 3.230 217 S HA -0.149 4.321 4.470 0.000 0.000 0.309 217 S C -2.331 172.159 174.600 -0.184 0.000 0.859 217 S CA -0.132 57.998 58.200 -0.118 0.000 1.323 217 S CB -1.522 61.605 63.200 -0.121 0.000 0.875 217 S HN 0.240 nan 8.310 nan 0.000 0.469 218 P HA 0.651 nan 4.420 nan 0.000 0.283 218 P C 0.006 177.193 177.300 -0.189 0.000 1.278 218 P CA -0.990 62.047 63.100 -0.106 0.000 0.834 218 P CB 0.368 32.070 31.700 0.003 0.000 1.150 219 F N -0.249 119.700 119.950 -0.002 0.000 2.371 219 F HA 0.420 4.947 4.527 0.000 0.000 0.329 219 F C 0.760 176.560 175.800 -0.000 0.000 1.107 219 F CA -0.085 57.915 58.000 -0.000 0.000 1.137 219 F CB 0.277 39.277 39.000 -0.001 0.000 1.214 219 F HN 0.001 nan 8.300 nan 0.000 0.536 220 I N 3.390 124.073 120.570 0.188 0.000 2.418 220 I HA 0.240 4.410 4.170 0.000 0.000 0.287 220 I C -1.051 175.123 176.117 0.096 0.000 1.008 220 I CA -0.475 60.891 61.300 0.111 0.000 1.104 220 I CB 1.633 39.678 38.000 0.076 0.000 1.264 220 I HN 0.332 nan 8.210 nan 0.000 0.438 221 L N 7.700 128.963 121.223 0.068 0.000 2.275 221 L HA 0.536 4.876 4.340 0.000 0.000 0.288 221 L C -1.128 175.760 176.870 0.030 0.000 1.046 221 L CA -0.471 54.394 54.840 0.042 0.000 0.805 221 L CB 1.129 43.203 42.059 0.025 0.000 1.193 221 L HN 0.606 nan 8.230 nan 0.000 0.426 222 L N 6.079 127.315 121.223 0.022 0.000 2.356 222 L HA 0.496 4.836 4.340 0.000 0.000 0.264 222 L C 0.033 176.903 176.870 0.001 0.000 1.029 222 L CA -0.244 54.602 54.840 0.009 0.000 0.897 222 L CB 1.373 43.436 42.059 0.007 0.000 1.256 222 L HN 0.668 nan 8.230 nan 0.000 0.444 223 A N 0.844 123.663 122.820 -0.001 0.000 2.317 223 A HA 0.377 4.697 4.320 0.000 0.000 0.327 223 A C 0.321 177.901 177.584 -0.007 0.000 1.178 223 A CA -0.444 51.592 52.037 -0.002 0.000 0.817 223 A CB 1.215 20.217 19.000 0.002 0.000 1.189 223 A HN 0.689 nan 8.150 nan 0.000 0.489 224 D N 0.671 121.067 120.400 -0.006 0.000 2.305 224 D HA 0.020 4.660 4.640 0.000 0.000 0.206 224 D C 0.810 177.108 176.300 -0.002 0.000 0.974 224 D CA 1.048 55.043 54.000 -0.009 0.000 0.871 224 D CB 0.154 40.948 40.800 -0.009 0.000 0.947 224 D HN 0.688 nan 8.370 nan 0.000 0.516 225 K N -0.571 119.830 120.400 0.001 0.000 2.177 225 K HA 0.435 4.755 4.320 0.000 0.000 0.238 225 K C -0.426 176.180 176.600 0.010 0.000 1.015 225 K CA -0.943 55.348 56.287 0.006 0.000 0.922 225 K CB 1.111 33.615 32.500 0.005 0.000 1.127 225 K HN -0.348 nan 8.250 nan 0.000 0.469 226 K N 0.666 121.074 120.400 0.013 0.000 2.270 226 K HA 0.196 4.516 4.320 0.000 0.000 0.276 226 K C -0.495 176.115 176.600 0.017 0.000 1.023 226 K CA -0.323 55.975 56.287 0.018 0.000 0.955 226 K CB 0.526 33.037 32.500 0.019 0.000 0.975 226 K HN 0.423 nan 8.250 nan 0.000 0.471 227 I N 3.462 124.045 120.570 0.021 0.000 2.347 227 I HA 0.057 4.227 4.170 0.000 0.000 0.283 227 I C 0.881 177.011 176.117 0.023 0.000 1.058 227 I CA 0.056 61.368 61.300 0.021 0.000 1.202 227 I CB 0.192 38.206 38.000 0.023 0.000 1.386 227 I HN 0.727 nan 8.210 nan 0.000 0.475 228 S N 4.315 120.026 115.700 0.018 0.000 2.517 228 S HA 0.129 4.599 4.470 0.000 0.000 0.228 228 S C 0.905 175.513 174.600 0.014 0.000 1.060 228 S CA -0.032 58.178 58.200 0.017 0.000 0.937 228 S CB 0.159 63.367 63.200 0.013 0.000 0.840 228 S HN 0.579 nan 8.310 nan 0.000 0.546 229 N N 1.179 119.885 118.700 0.011 0.000 2.513 229 N HA 0.305 5.045 4.740 0.000 0.000 0.274 229 N C 0.169 175.686 175.510 0.010 0.000 1.189 229 N CA -0.078 52.977 53.050 0.009 0.000 0.975 229 N CB 1.015 39.505 38.487 0.006 0.000 1.157 229 N HN 0.323 nan 8.380 nan 0.000 0.465 230 I N 1.123 121.698 120.570 0.009 0.000 3.956 230 I HA 0.202 4.372 4.170 0.000 0.000 0.333 230 I C 2.158 178.279 176.117 0.006 0.000 1.302 230 I CA -0.094 61.212 61.300 0.010 0.000 1.122 230 I CB -0.154 37.854 38.000 0.012 0.000 1.013 230 I HN 0.456 nan 8.210 nan 0.000 0.405 231 R N 2.039 122.541 120.500 0.004 0.000 2.090 231 R HA -0.118 4.222 4.340 0.000 0.000 0.228 231 R C 1.394 177.693 176.300 -0.001 0.000 1.110 231 R CA 1.502 57.602 56.100 0.001 0.000 0.973 231 R CB 0.102 30.402 30.300 0.000 0.000 0.869 231 R HN 0.392 nan 8.270 nan 0.000 0.440 232 E N -0.172 120.028 120.200 -0.001 0.000 2.516 232 E HA -0.110 4.240 4.350 0.000 0.000 0.199 232 E C 1.369 177.966 176.600 -0.005 0.000 1.069 232 E CA 0.548 56.946 56.400 -0.003 0.000 0.876 232 E CB 0.001 29.700 29.700 -0.001 0.000 0.843 232 E HN 0.206 nan 8.360 nan 0.000 0.530 233 M N -0.078 119.520 119.600 -0.003 0.000 2.357 233 M HA 0.099 4.579 4.480 0.000 0.000 0.266 233 M C 1.529 177.822 176.300 -0.012 0.000 1.095 233 M CA 1.001 56.298 55.300 -0.005 0.000 1.156 233 M CB 0.165 32.767 32.600 0.002 0.000 1.365 233 M HN 0.112 nan 8.290 nan 0.000 0.447 234 L N 0.403 121.620 121.223 -0.010 0.000 2.079 234 L HA -0.174 4.166 4.340 0.000 0.000 0.210 234 L C -0.591 176.266 176.870 -0.022 0.000 1.081 234 L CA 1.158 55.990 54.840 -0.014 0.000 0.752 234 L CB -2.339 39.714 42.059 -0.010 0.000 0.896 234 L HN 0.246 nan 8.230 nan 0.000 0.433 235 P HA -0.147 nan 4.420 nan 0.000 0.216 235 P C 1.695 178.968 177.300 -0.045 0.000 1.150 235 P CA 1.913 64.996 63.100 -0.029 0.000 0.837 235 P CB -0.091 31.595 31.700 -0.024 0.000 0.786 236 V N -3.220 116.666 119.914 -0.048 0.000 2.575 236 V HA 0.018 4.138 4.120 0.000 0.000 0.242 236 V C 2.389 178.432 176.094 -0.085 0.000 1.045 236 V CA 0.675 62.931 62.300 -0.073 0.000 1.065 236 V CB -1.786 29.999 31.823 -0.064 0.000 0.717 236 V HN -0.104 nan 8.190 nan 0.000 0.467 237 L N 0.888 122.078 121.223 -0.054 0.000 2.362 237 L HA 0.056 4.396 4.340 0.000 0.000 0.219 237 L C 2.294 179.137 176.870 -0.045 0.000 1.134 237 L CA 1.966 56.780 54.840 -0.044 0.000 0.807 237 L CB -0.732 41.316 42.059 -0.019 0.000 0.927 237 L HN 0.554 nan 8.230 nan 0.000 0.447 238 E N -1.306 118.865 120.200 -0.048 0.000 2.364 238 E HA 0.037 4.387 4.350 0.000 0.000 0.196 238 E C 1.935 178.499 176.600 -0.061 0.000 0.990 238 E CA 0.628 57.002 56.400 -0.042 0.000 0.886 238 E CB 0.328 30.010 29.700 -0.031 0.000 0.866 238 E HN 0.521 nan 8.360 nan 0.000 0.493 239 A N 0.913 123.680 122.820 -0.089 0.000 2.016 239 A HA -0.064 4.256 4.320 0.000 0.000 0.217 239 A C 2.164 179.640 177.584 -0.181 0.000 1.162 239 A CA 1.195 53.159 52.037 -0.121 0.000 0.662 239 A CB -0.290 18.629 19.000 -0.134 0.000 0.812 239 A HN 0.219 nan 8.150 nan 0.000 0.450 240 V N -3.760 116.029 119.914 -0.208 0.000 3.608 240 V HA 0.392 4.512 4.120 0.000 0.000 0.269 240 V C 2.046 178.091 176.094 -0.081 0.000 1.245 240 V CA 1.059 63.213 62.300 -0.243 0.000 1.138 240 V CB -0.549 31.094 31.823 -0.299 0.000 0.841 240 V HN 0.394 nan 8.190 nan 0.000 0.451 241 A N 1.116 123.903 122.820 -0.056 0.000 1.897 241 A HA 0.004 4.324 4.320 0.000 0.000 0.215 241 A C 2.180 179.759 177.584 -0.009 0.000 1.181 241 A CA 1.589 53.615 52.037 -0.018 0.000 0.620 241 A CB -0.363 18.627 19.000 -0.016 0.000 0.821 241 A HN 0.555 nan 8.150 nan 0.000 0.443 242 K N -0.335 120.051 120.400 -0.023 0.000 2.444 242 K HA 0.286 4.606 4.320 0.000 0.000 0.193 242 K C 1.212 177.813 176.600 0.001 0.000 1.024 242 K CA 0.462 56.743 56.287 -0.010 0.000 1.077 242 K CB 0.140 32.630 32.500 -0.017 0.000 0.833 242 K HN 0.400 nan 8.250 nan 0.000 0.517 243 A N 0.269 123.091 122.820 0.003 0.000 2.348 243 A HA 0.289 4.609 4.320 0.000 0.000 0.224 243 A C 1.505 179.158 177.584 0.115 0.000 1.227 243 A CA 0.595 52.670 52.037 0.062 0.000 0.885 243 A CB -0.111 18.915 19.000 0.043 0.000 0.933 243 A HN 0.352 nan 8.150 nan 0.000 0.506 244 G N -0.079 108.767 108.800 0.077 0.000 2.328 244 G HA2 -0.326 3.634 3.960 0.000 0.000 0.256 244 G HA3 -0.326 3.634 3.960 0.000 0.000 0.256 244 G C 0.455 175.413 174.900 0.097 0.000 1.014 244 G CA 0.946 46.090 45.100 0.073 0.000 0.620 244 G HN 0.605 nan 8.290 nan 0.000 0.530 245 K N 1.312 121.816 120.400 0.172 0.000 2.098 245 K HA 0.520 4.840 4.320 0.000 0.000 0.257 245 K C -2.228 174.483 176.600 0.184 0.000 0.999 245 K CA -1.733 54.667 56.287 0.188 0.000 0.924 245 K CB 0.996 33.653 32.500 0.261 0.000 1.028 245 K HN 0.092 nan 8.250 nan 0.000 0.466 246 P HA 0.182 nan 4.420 nan 0.000 0.277 246 P C -1.106 176.291 177.300 0.162 0.000 1.276 246 P CA -0.591 62.575 63.100 0.109 0.000 0.788 246 P CB 0.530 32.266 31.700 0.061 0.000 1.114 247 L N 0.366 121.649 121.223 0.101 0.000 2.493 247 L HA 0.432 4.772 4.340 0.000 0.000 0.265 247 L C -1.855 175.035 176.870 0.034 0.000 0.954 247 L CA -0.748 54.156 54.840 0.107 0.000 0.844 247 L CB 1.625 43.733 42.059 0.081 0.000 1.302 247 L HN 0.278 nan 8.230 nan 0.000 0.405 248 L N 5.713 126.961 121.223 0.041 0.000 2.317 248 L HA 0.563 4.903 4.340 0.000 0.000 0.281 248 L C -0.782 176.095 176.870 0.010 0.000 1.024 248 L CA -0.537 54.305 54.840 0.003 0.000 0.810 248 L CB 1.788 43.860 42.059 0.022 0.000 1.240 248 L HN 0.621 nan 8.230 nan 0.000 0.427 249 I N 6.060 126.618 120.570 -0.021 0.000 2.355 249 I HA 0.376 4.547 4.170 0.000 0.000 0.288 249 I C -0.336 175.792 176.117 0.018 0.000 0.999 249 I CA -0.383 60.915 61.300 -0.003 0.000 1.163 249 I CB 1.682 39.670 38.000 -0.021 0.000 1.316 249 I HN 0.405 nan 8.210 nan 0.000 0.454 250 I N 6.110 126.700 120.570 0.033 0.000 2.355 250 I HA 0.764 4.934 4.170 0.000 0.000 0.288 250 I C 0.108 176.229 176.117 0.007 0.000 0.999 250 I CA -0.239 61.080 61.300 0.032 0.000 1.163 250 I CB 1.475 39.496 38.000 0.035 0.000 1.316 250 I HN 0.655 nan 8.210 nan 0.000 0.454 251 A N 4.670 127.495 122.820 0.008 0.000 2.564 251 A HA 0.472 4.792 4.320 0.000 0.000 0.288 251 A C 0.664 178.252 177.584 0.005 0.000 1.164 251 A CA -0.533 51.507 52.037 0.004 0.000 0.712 251 A CB 1.383 20.390 19.000 0.012 0.000 1.303 251 A HN 0.691 nan 8.150 nan 0.000 0.418 252 E N -0.286 119.918 120.200 0.007 0.000 2.114 252 E HA -0.182 4.168 4.350 0.000 0.000 0.199 252 E C -0.196 176.419 176.600 0.026 0.000 1.008 252 E CA 1.872 58.281 56.400 0.015 0.000 0.810 252 E CB 0.160 29.871 29.700 0.017 0.000 0.739 252 E HN 0.573 nan 8.360 nan 0.000 0.456 253 D N -2.331 118.087 120.400 0.029 0.000 2.738 253 D HA 0.186 4.826 4.640 0.000 0.000 0.308 253 D C -1.733 174.592 176.300 0.043 0.000 1.311 253 D CA -0.451 53.573 54.000 0.040 0.000 0.799 253 D CB 1.989 42.812 40.800 0.039 0.000 1.332 253 D HN -0.225 nan 8.370 nan 0.000 0.441 254 V N 1.778 121.725 119.914 0.056 0.000 2.447 254 V HA 0.313 4.433 4.120 0.000 0.000 0.292 254 V C -0.222 175.907 176.094 0.058 0.000 1.021 254 V CA -0.663 61.672 62.300 0.059 0.000 0.850 254 V CB 1.513 33.383 31.823 0.078 0.000 1.005 254 V HN 0.409 nan 8.190 nan 0.000 0.426 255 E N 2.494 122.719 120.200 0.042 0.000 2.349 255 E HA 0.470 4.820 4.350 0.000 0.000 0.265 255 E C 1.485 178.102 176.600 0.028 0.000 1.064 255 E CA 0.799 57.218 56.400 0.032 0.000 0.886 255 E CB 1.480 31.194 29.700 0.023 0.000 1.036 255 E HN 0.692 nan 8.360 nan 0.000 0.413 256 G N 2.401 111.212 108.800 0.018 0.000 2.656 256 G HA2 -0.442 3.518 3.960 0.000 0.000 0.223 256 G HA3 -0.442 3.518 3.960 0.000 0.000 0.223 256 G C 1.303 176.204 174.900 0.001 0.000 1.130 256 G CA 1.533 46.636 45.100 0.004 0.000 0.758 256 G HN 0.707 nan 8.290 nan 0.000 0.608 257 E N 0.320 120.523 120.200 0.006 0.000 2.051 257 E HA -0.039 4.311 4.350 0.000 0.000 0.192 257 E C 2.764 179.370 176.600 0.011 0.000 0.991 257 E CA 1.186 57.589 56.400 0.004 0.000 0.799 257 E CB -0.257 29.446 29.700 0.005 0.000 0.748 257 E HN 0.420 nan 8.360 nan 0.000 0.449 258 A N 0.647 123.479 122.820 0.021 0.000 2.021 258 A HA 0.016 4.336 4.320 0.000 0.000 0.216 258 A C 2.054 179.669 177.584 0.051 0.000 1.163 258 A CA 0.377 52.433 52.037 0.031 0.000 0.676 258 A CB -0.376 18.643 19.000 0.032 0.000 0.818 258 A HN 0.375 nan 8.150 nan 0.000 0.453 259 L N -0.243 121.014 121.223 0.056 0.000 1.988 259 L HA -0.083 4.257 4.340 0.000 0.000 0.207 259 L C 2.711 179.605 176.870 0.040 0.000 1.071 259 L CA 1.852 56.744 54.840 0.086 0.000 0.744 259 L CB -0.384 41.721 42.059 0.077 0.000 0.893 259 L HN 0.312 nan 8.230 nan 0.000 0.433 260 A N -0.849 121.963 122.820 -0.014 0.000 2.019 260 A HA -0.212 4.109 4.320 0.000 0.000 0.219 260 A C 2.282 179.841 177.584 -0.041 0.000 1.164 260 A CA 2.148 54.146 52.037 -0.065 0.000 0.644 260 A CB -1.224 17.733 19.000 -0.071 0.000 0.805 260 A HN 0.676 nan 8.150 nan 0.000 0.449 261 T N -1.589 112.963 114.554 -0.004 0.000 2.812 261 T HA 0.008 4.358 4.350 0.000 0.000 0.264 261 T C 1.824 176.544 174.700 0.033 0.000 1.042 261 T CA 1.208 63.313 62.100 0.008 0.000 1.140 261 T CB -0.458 68.419 68.868 0.014 0.000 0.870 261 T HN 0.293 nan 8.240 nan 0.000 0.445 262 L N 0.632 121.898 121.223 0.070 0.000 2.093 262 L HA -0.014 4.326 4.340 0.000 0.000 0.208 262 L C 2.907 179.875 176.870 0.164 0.000 1.085 262 L CA 0.622 55.545 54.840 0.138 0.000 0.755 262 L CB -0.574 41.608 42.059 0.205 0.000 0.904 262 L HN 0.162 nan 8.230 nan 0.000 0.435 263 V N -0.314 119.633 119.914 0.054 0.000 2.255 263 V HA -0.258 3.862 4.120 0.000 0.000 0.247 263 V C 2.275 178.335 176.094 -0.057 0.000 1.051 263 V CA 1.803 64.026 62.300 -0.128 0.000 1.018 263 V CB -0.224 31.407 31.823 -0.321 0.000 0.641 263 V HN 0.252 nan 8.190 nan 0.000 0.445 264 V N 0.096 119.985 119.914 -0.042 0.000 3.041 264 V HA -0.095 4.025 4.120 0.000 0.000 0.260 264 V C 2.037 178.144 176.094 0.022 0.000 1.105 264 V CA 1.445 63.739 62.300 -0.009 0.000 1.125 264 V CB -0.963 30.846 31.823 -0.023 0.000 0.730 264 V HN 0.598 nan 8.190 nan 0.000 0.479 265 N N 0.832 119.556 118.700 0.040 0.000 2.494 265 N HA -0.112 4.628 4.740 0.000 0.000 0.182 265 N C 1.846 177.397 175.510 0.069 0.000 1.076 265 N CA 1.643 54.724 53.050 0.051 0.000 0.908 265 N CB 0.381 38.902 38.487 0.057 0.000 0.967 265 N HN 0.737 nan 8.380 nan 0.000 0.449 266 T N -1.458 113.151 114.554 0.093 0.000 2.990 266 T HA 0.089 4.439 4.350 0.000 0.000 0.237 266 T C 1.152 175.894 174.700 0.070 0.000 1.009 266 T CA -0.189 61.974 62.100 0.105 0.000 1.195 266 T CB -0.304 68.678 68.868 0.190 0.000 0.885 266 T HN 0.098 nan 8.240 nan 0.000 0.424 267 M N 1.452 121.089 119.600 0.062 0.000 2.292 267 M HA 0.629 5.109 4.480 0.000 0.000 0.342 267 M C 0.458 176.776 176.300 0.031 0.000 1.538 267 M CA -0.392 54.931 55.300 0.038 0.000 1.163 267 M CB 0.523 33.145 32.600 0.036 0.000 1.823 267 M HN 0.192 nan 8.290 nan 0.000 0.462 268 R N 0.876 121.388 120.500 0.019 0.000 3.728 268 R HA -0.090 4.250 4.340 0.000 0.000 0.478 268 R C -0.266 176.044 176.300 0.017 0.000 0.932 268 R CA 1.116 57.224 56.100 0.014 0.000 1.317 268 R CB -2.139 28.169 30.300 0.013 0.000 1.987 268 R HN 1.147 nan 8.270 nan 0.000 0.509 269 G N -0.974 107.841 108.800 0.025 0.000 2.788 269 G HA2 0.631 4.591 3.960 0.000 0.000 0.293 269 G HA3 0.631 4.591 3.960 0.000 0.000 0.293 269 G C 1.261 176.177 174.900 0.027 0.000 1.305 269 G CA -0.322 44.794 45.100 0.026 0.000 1.005 269 G HN -0.009 nan 8.290 nan 0.000 0.496 270 I N -0.471 120.114 120.570 0.025 0.000 2.070 270 I HA -0.062 4.108 4.170 0.000 0.000 0.224 270 I C 0.800 176.935 176.117 0.030 0.000 1.049 270 I CA 0.766 62.080 61.300 0.023 0.000 1.334 270 I CB -0.606 37.404 38.000 0.017 0.000 1.095 270 I HN 0.006 nan 8.210 nan 0.000 0.391 271 V N 1.970 121.904 119.914 0.032 0.000 2.455 271 V HA 0.085 4.205 4.120 0.000 0.000 0.273 271 V C 0.116 176.243 176.094 0.054 0.000 1.045 271 V CA -0.465 61.858 62.300 0.038 0.000 0.976 271 V CB 0.437 32.277 31.823 0.029 0.000 0.993 271 V HN 0.224 nan 8.190 nan 0.000 0.475 272 K N 4.229 124.664 120.400 0.057 0.000 2.273 272 K HA 0.503 4.824 4.320 0.000 0.000 0.287 272 K C -0.403 176.237 176.600 0.065 0.000 1.089 272 K CA -0.187 56.144 56.287 0.073 0.000 0.909 272 K CB 0.895 33.432 32.500 0.063 0.000 1.123 272 K HN 0.730 nan 8.250 nan 0.000 0.473 273 V N -0.261 119.697 119.914 0.073 0.000 3.102 273 V HA 0.977 5.097 4.120 0.000 0.000 0.312 273 V C -0.938 175.067 176.094 -0.148 0.000 1.135 273 V CA -1.013 61.285 62.300 -0.004 0.000 1.022 273 V CB 1.871 33.691 31.823 -0.004 0.000 1.056 273 V HN 0.655 nan 8.190 nan 0.000 0.436 274 A N 0.940 123.543 122.820 -0.362 0.000 2.587 274 A HA 1.080 5.400 4.320 0.000 0.000 0.293 274 A C -0.465 176.751 177.584 -0.612 0.000 1.087 274 A CA -0.360 51.117 52.037 -0.934 0.000 0.692 274 A CB 1.711 20.364 19.000 -0.579 0.000 1.291 274 A HN 2.595 nan 8.150 nan 0.000 0.407 275 A N 0.002 122.407 122.820 -0.692 0.000 2.486 275 A HA 0.830 5.150 4.320 0.000 0.000 0.300 275 A C -0.736 176.820 177.584 -0.046 0.000 1.048 275 A CA -0.055 51.846 52.037 -0.226 0.000 0.696 275 A CB 1.408 20.336 19.000 -0.120 0.000 1.278 275 A HN 2.283 nan 8.150 nan 0.000 0.405 276 V N -0.972 118.966 119.914 0.040 0.000 2.971 276 V HA 0.598 4.719 4.120 0.000 0.000 0.309 276 V C -0.407 175.754 176.094 0.111 0.000 1.130 276 V CA -1.272 61.097 62.300 0.115 0.000 0.964 276 V CB 1.547 33.474 31.823 0.174 0.000 1.029 276 V HN 0.866 nan 8.190 nan 0.000 0.427 277 K N 2.021 122.486 120.400 0.107 0.000 2.436 277 K HA 0.540 4.860 4.320 0.000 0.000 0.275 277 K C 0.564 177.182 176.600 0.031 0.000 0.999 277 K CA 0.430 56.757 56.287 0.067 0.000 0.980 277 K CB 1.091 33.630 32.500 0.065 0.000 0.919 277 K HN 1.112 nan 8.250 nan 0.000 0.484 278 A N 5.112 127.909 122.820 -0.039 0.000 2.445 278 A HA 0.192 4.512 4.320 0.000 0.000 0.242 278 A C -2.011 175.463 177.584 -0.184 0.000 1.075 278 A CA -1.068 50.869 52.037 -0.166 0.000 0.777 278 A CB -0.334 18.591 19.000 -0.124 0.000 1.013 278 A HN 0.465 nan 8.150 nan 0.000 0.493 279 P HA 0.387 nan 4.420 nan 0.000 0.272 279 P C 0.751 178.006 177.300 -0.074 0.000 1.223 279 P CA 1.358 64.323 63.100 -0.226 0.000 0.784 279 P CB 0.550 32.009 31.700 -0.402 0.000 0.923 280 G N 1.563 110.386 108.800 0.040 0.000 2.645 280 G HA2 -0.053 3.907 3.960 0.000 0.000 0.246 280 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 280 G C -0.875 174.171 174.900 0.244 0.000 1.322 280 G CA 0.116 45.297 45.100 0.135 0.000 0.898 280 G HN 0.778 nan 8.290 nan 0.000 0.573 281 F N -2.329 117.618 119.950 -0.006 0.000 2.654 281 F HA 0.746 5.273 4.527 0.000 0.000 0.308 281 F C 0.996 176.798 175.800 0.004 0.000 1.108 281 F CA 0.393 58.393 58.000 -0.001 0.000 0.957 281 F CB 1.060 40.065 39.000 0.009 0.000 1.309 281 F HN 2.452 nan 8.300 nan 0.000 0.446 282 G N 1.854 110.635 108.800 -0.032 0.000 2.574 282 G HA2 -0.328 3.632 3.960 0.000 0.000 0.301 282 G HA3 -0.328 3.632 3.960 0.000 0.000 0.301 282 G C 0.465 175.279 174.900 -0.143 0.000 1.166 282 G CA 0.659 45.689 45.100 -0.116 0.000 0.971 282 G HN 0.853 nan 8.290 nan 0.000 0.542 283 D N 0.560 120.844 120.400 -0.194 0.000 2.277 283 D HA 0.049 4.689 4.640 0.000 0.000 0.208 283 D C 2.509 178.728 176.300 -0.136 0.000 0.962 283 D CA 0.961 54.882 54.000 -0.132 0.000 0.865 283 D CB -0.019 40.716 40.800 -0.110 0.000 0.939 283 D HN 0.254 nan 8.370 nan 0.000 0.510 284 R N 1.440 121.822 120.500 -0.196 0.000 2.061 284 R HA -0.055 4.285 4.340 0.000 0.000 0.230 284 R C 2.310 178.542 176.300 -0.113 0.000 1.140 284 R CA 1.272 57.280 56.100 -0.154 0.000 0.940 284 R CB -0.227 29.963 30.300 -0.183 0.000 0.839 284 R HN 0.186 nan 8.270 nan 0.000 0.429 285 R N 0.597 121.034 120.500 -0.106 0.000 2.200 285 R HA -0.057 4.283 4.340 0.000 0.000 0.234 285 R C 1.659 177.913 176.300 -0.076 0.000 1.127 285 R CA 1.144 57.193 56.100 -0.084 0.000 0.989 285 R CB -0.341 29.925 30.300 -0.056 0.000 0.869 285 R HN 0.060 nan 8.270 nan 0.000 0.459 286 K N 1.274 121.633 120.400 -0.068 0.000 1.991 286 K HA -0.097 4.223 4.320 0.000 0.000 0.212 286 K C 2.245 178.812 176.600 -0.054 0.000 1.049 286 K CA 1.836 58.091 56.287 -0.054 0.000 0.932 286 K CB -0.336 32.134 32.500 -0.049 0.000 0.717 286 K HN 0.340 nan 8.250 nan 0.000 0.441 287 A N 0.910 123.695 122.820 -0.059 0.000 2.021 287 A HA 0.021 4.341 4.320 0.000 0.000 0.216 287 A C 2.115 179.664 177.584 -0.058 0.000 1.163 287 A CA 0.626 52.632 52.037 -0.052 0.000 0.676 287 A CB -0.214 18.756 19.000 -0.050 0.000 0.818 287 A HN 0.149 nan 8.150 nan 0.000 0.453 288 M N -0.968 118.588 119.600 -0.075 0.000 2.229 288 M HA -0.084 4.396 4.480 0.000 0.000 0.264 288 M C 2.057 178.294 176.300 -0.106 0.000 1.063 288 M CA 1.196 56.443 55.300 -0.089 0.000 1.114 288 M CB -0.333 32.202 32.600 -0.107 0.000 1.387 288 M HN 0.500 nan 8.290 nan 0.000 0.420 289 L N 0.180 121.342 121.223 -0.102 0.000 2.179 289 L HA -0.137 4.203 4.340 0.000 0.000 0.208 289 L C 2.293 179.128 176.870 -0.058 0.000 1.096 289 L CA 1.635 56.416 54.840 -0.099 0.000 0.779 289 L CB -0.567 41.441 42.059 -0.086 0.000 0.922 289 L HN 0.194 nan 8.230 nan 0.000 0.443 290 Q N -0.214 119.559 119.800 -0.046 0.000 2.170 290 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 290 Q C 1.710 177.697 176.000 -0.022 0.000 0.976 290 Q CA 1.893 57.678 55.803 -0.029 0.000 0.858 290 Q CB -0.216 28.506 28.738 -0.027 0.000 0.907 290 Q HN 0.516 nan 8.270 nan 0.000 0.433 291 D N -0.205 120.178 120.400 -0.028 0.000 2.116 291 D HA -0.184 4.456 4.640 0.000 0.000 0.193 291 D C 1.755 178.054 176.300 -0.002 0.000 0.998 291 D CA 1.512 55.502 54.000 -0.016 0.000 0.836 291 D CB -0.223 40.565 40.800 -0.020 0.000 0.951 291 D HN 0.360 nan 8.370 nan 0.000 0.449 292 I N 0.972 121.539 120.570 -0.006 0.000 2.226 292 I HA -0.258 3.912 4.170 0.000 0.000 0.245 292 I C 2.458 178.586 176.117 0.019 0.000 1.100 292 I CA 1.063 62.376 61.300 0.022 0.000 1.374 292 I CB -0.231 37.781 38.000 0.021 0.000 1.057 292 I HN -0.070 nan 8.210 nan 0.000 0.413 293 A N 0.486 123.310 122.820 0.006 0.000 1.892 293 A HA -0.264 4.056 4.320 0.000 0.000 0.218 293 A C 2.406 179.997 177.584 0.010 0.000 1.188 293 A CA 2.762 54.805 52.037 0.009 0.000 0.631 293 A CB -1.311 17.689 19.000 0.001 0.000 0.822 293 A HN 0.428 nan 8.150 nan 0.000 0.447 294 T N -0.023 114.534 114.554 0.005 0.000 2.684 294 T HA -0.159 4.192 4.350 0.000 0.000 0.267 294 T C 1.830 176.534 174.700 0.008 0.000 1.036 294 T CA 1.548 63.651 62.100 0.005 0.000 1.148 294 T CB -0.410 68.458 68.868 0.000 0.000 0.863 294 T HN 0.323 nan 8.240 nan 0.000 0.436 295 L N 1.833 123.063 121.223 0.012 0.000 2.093 295 L HA -0.038 4.302 4.340 0.000 0.000 0.208 295 L C 2.470 179.348 176.870 0.012 0.000 1.085 295 L CA 2.080 56.928 54.840 0.014 0.000 0.755 295 L CB -0.989 41.084 42.059 0.023 0.000 0.904 295 L HN 0.442 nan 8.230 nan 0.000 0.435 296 T N -3.937 110.627 114.554 0.017 0.000 3.081 296 T HA 0.309 4.659 4.350 0.000 0.000 0.250 296 T C 1.283 175.992 174.700 0.013 0.000 1.100 296 T CA 0.226 62.335 62.100 0.015 0.000 1.038 296 T CB -0.364 68.519 68.868 0.026 0.000 0.962 296 T HN 0.631 nan 8.240 nan 0.000 0.516 297 G N 0.583 109.392 108.800 0.014 0.000 2.298 297 G HA2 0.127 4.087 3.960 0.000 0.000 0.287 297 G HA3 0.127 4.087 3.960 0.000 0.000 0.287 297 G C 0.241 175.157 174.900 0.026 0.000 1.075 297 G CA -0.179 44.930 45.100 0.016 0.000 0.960 297 G HN 1.038 nan 8.290 nan 0.000 0.502 298 G N -1.486 107.330 108.800 0.027 0.000 3.013 298 G HA2 0.894 4.854 3.960 0.000 0.000 0.278 298 G HA3 0.894 4.854 3.960 0.000 0.000 0.278 298 G C -0.400 174.514 174.900 0.022 0.000 1.353 298 G CA 0.185 45.306 45.100 0.034 0.000 1.043 298 G HN 0.746 nan 8.290 nan 0.000 0.523 299 T N -0.059 114.508 114.554 0.021 0.000 2.856 299 T HA 0.522 4.872 4.350 0.000 0.000 0.283 299 T C 0.047 174.752 174.700 0.008 0.000 1.008 299 T CA -0.443 61.664 62.100 0.012 0.000 0.997 299 T CB 1.625 70.499 68.868 0.010 0.000 0.992 299 T HN 0.906 nan 8.240 nan 0.000 0.454 300 V N 0.701 120.616 119.914 0.001 0.000 2.432 300 V HA 0.517 4.637 4.120 0.000 0.000 0.271 300 V C -0.140 175.952 176.094 -0.003 0.000 1.046 300 V CA -0.782 61.516 62.300 -0.003 0.000 0.945 300 V CB -0.157 31.660 31.823 -0.010 0.000 0.992 300 V HN 0.747 nan 8.190 nan 0.000 0.471 301 I N 5.076 125.645 120.570 -0.002 0.000 2.260 301 I HA 0.233 4.403 4.170 0.000 0.000 0.297 301 I C 0.841 176.955 176.117 -0.004 0.000 1.143 301 I CA 1.047 62.345 61.300 -0.003 0.000 1.271 301 I CB 0.068 38.067 38.000 -0.001 0.000 1.461 301 I HN 0.736 nan 8.210 nan 0.000 0.530 302 S N 4.625 120.322 115.700 -0.005 0.000 2.616 302 S HA 0.303 4.773 4.470 0.000 0.000 0.277 302 S C 1.055 175.652 174.600 -0.004 0.000 1.234 302 S CA -0.800 57.397 58.200 -0.006 0.000 1.028 302 S CB 1.670 64.866 63.200 -0.008 0.000 0.988 302 S HN 0.480 nan 8.310 nan 0.000 0.522 303 E N 1.532 121.730 120.200 -0.004 0.000 2.190 303 E HA -0.039 4.311 4.350 0.000 0.000 0.191 303 E C 1.069 177.667 176.600 -0.003 0.000 0.978 303 E CA 0.746 57.144 56.400 -0.002 0.000 0.839 303 E CB -0.097 29.602 29.700 -0.001 0.000 0.787 303 E HN 0.621 nan 8.360 nan 0.000 0.473 304 E N 0.267 120.464 120.200 -0.004 0.000 2.516 304 E HA 0.010 4.360 4.350 0.000 0.000 0.199 304 E C 1.509 178.107 176.600 -0.004 0.000 1.069 304 E CA 0.331 56.729 56.400 -0.004 0.000 0.876 304 E CB 0.012 29.709 29.700 -0.006 0.000 0.843 304 E HN 0.288 nan 8.360 nan 0.000 0.530 305 I N -1.918 118.649 120.570 -0.004 0.000 4.035 305 I HA 0.260 4.430 4.170 0.000 0.000 0.321 305 I C 1.558 177.674 176.117 -0.003 0.000 1.289 305 I CA 0.399 61.697 61.300 -0.004 0.000 1.236 305 I CB 0.570 38.567 38.000 -0.004 0.000 1.076 305 I HN 0.230 nan 8.210 nan 0.000 0.418 306 G N 1.403 110.202 108.800 -0.003 0.000 2.254 306 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 306 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 306 G C 0.458 175.357 174.900 -0.002 0.000 1.003 306 G CA -0.331 44.768 45.100 -0.002 0.000 0.622 306 G HN 0.215 nan 8.290 nan 0.000 0.507 307 M N 1.488 121.086 119.600 -0.003 0.000 2.286 307 M HA 0.288 4.769 4.480 0.000 0.000 0.365 307 M C 0.529 176.827 176.300 -0.003 0.000 1.443 307 M CA 1.098 56.396 55.300 -0.003 0.000 0.951 307 M CB 0.301 32.899 32.600 -0.003 0.000 1.961 307 M HN 0.348 nan 8.290 nan 0.000 0.468 308 E N 2.079 122.277 120.200 -0.003 0.000 2.281 308 E HA 0.331 4.681 4.350 0.000 0.000 0.262 308 E C 0.305 176.902 176.600 -0.004 0.000 0.933 308 E CA -0.654 55.744 56.400 -0.003 0.000 0.809 308 E CB 1.557 31.256 29.700 -0.003 0.000 1.242 308 E HN 0.703 nan 8.360 nan 0.000 0.418 309 L N 1.350 122.571 121.223 -0.004 0.000 2.131 309 L HA -0.159 4.181 4.340 0.000 0.000 0.210 309 L C 1.991 178.856 176.870 -0.009 0.000 1.092 309 L CA 1.167 56.004 54.840 -0.006 0.000 0.759 309 L CB -0.276 41.781 42.059 -0.004 0.000 0.903 309 L HN 0.595 nan 8.230 nan 0.000 0.435 310 E N 0.444 120.639 120.200 -0.008 0.000 2.153 310 E HA -0.187 4.163 4.350 0.000 0.000 0.194 310 E C 0.762 177.356 176.600 -0.011 0.000 0.988 310 E CA 0.934 57.328 56.400 -0.010 0.000 0.811 310 E CB -0.009 29.687 29.700 -0.007 0.000 0.746 310 E HN 0.302 nan 8.360 nan 0.000 0.466 311 K N 0.720 121.115 120.400 -0.009 0.000 2.997 311 K HA 0.320 4.640 4.320 0.000 0.000 0.249 311 K C -0.965 175.629 176.600 -0.010 0.000 1.284 311 K CA -0.203 56.078 56.287 -0.009 0.000 1.245 311 K CB 1.303 33.799 32.500 -0.007 0.000 1.670 311 K HN 0.021 nan 8.250 nan 0.000 0.385 312 A N 0.198 123.009 122.820 -0.015 0.000 2.486 312 A HA 0.686 5.007 4.320 0.000 0.000 0.300 312 A C -0.411 177.157 177.584 -0.027 0.000 1.048 312 A CA -0.689 51.338 52.037 -0.017 0.000 0.696 312 A CB 1.235 20.226 19.000 -0.015 0.000 1.278 312 A HN 0.249 nan 8.150 nan 0.000 0.405 313 T N 1.256 115.794 114.554 -0.027 0.000 2.841 313 T HA 0.470 4.820 4.350 0.000 0.000 0.276 313 T C 1.301 175.968 174.700 -0.055 0.000 1.003 313 T CA -0.552 61.523 62.100 -0.041 0.000 0.995 313 T CB 0.576 69.428 68.868 -0.027 0.000 1.260 313 T HN 0.366 nan 8.240 nan 0.000 0.581 314 L N 0.912 122.084 121.223 -0.086 0.000 2.042 314 L HA -0.114 4.226 4.340 0.000 0.000 0.210 314 L C 2.826 179.704 176.870 0.013 0.000 1.076 314 L CA 1.663 56.435 54.840 -0.114 0.000 0.749 314 L CB -1.053 40.911 42.059 -0.158 0.000 0.893 314 L HN 0.847 nan 8.230 nan 0.000 0.432 315 E N -0.156 120.056 120.200 0.020 0.000 2.171 315 E HA -0.286 4.064 4.350 0.000 0.000 0.197 315 E C 1.091 177.717 176.600 0.043 0.000 0.997 315 E CA 1.730 58.156 56.400 0.042 0.000 0.810 315 E CB -0.535 29.180 29.700 0.024 0.000 0.738 315 E HN 0.561 nan 8.360 nan 0.000 0.467 316 D N 0.410 120.826 120.400 0.027 0.000 2.312 316 D HA 0.017 4.657 4.640 0.000 0.000 0.211 316 D C 0.453 176.779 176.300 0.043 0.000 0.964 316 D CA 0.382 54.398 54.000 0.026 0.000 0.877 316 D CB 0.073 40.880 40.800 0.010 0.000 0.924 316 D HN 0.132 nan 8.370 nan 0.000 0.515 317 L N 0.430 121.695 121.223 0.070 0.000 2.439 317 L HA 0.389 4.729 4.340 0.000 0.000 0.261 317 L C 1.298 178.247 176.870 0.132 0.000 1.153 317 L CA -0.230 54.677 54.840 0.111 0.000 0.808 317 L CB 1.048 43.203 42.059 0.161 0.000 1.126 317 L HN -0.162 nan 8.230 nan 0.000 0.460 318 G N 0.439 109.306 108.800 0.112 0.000 2.511 318 G HA2 0.617 4.577 3.960 0.000 0.000 0.316 318 G HA3 0.617 4.577 3.960 0.000 0.000 0.316 318 G C -1.088 173.845 174.900 0.055 0.000 1.210 318 G CA -0.284 44.860 45.100 0.073 0.000 0.969 318 G HN 0.507 nan 8.290 nan 0.000 0.492 319 Q N -1.498 118.296 119.800 -0.010 0.000 2.340 319 Q HA 0.587 4.927 4.340 0.000 0.000 0.276 319 Q C -0.993 174.962 176.000 -0.076 0.000 1.048 319 Q CA -0.734 55.011 55.803 -0.097 0.000 0.832 319 Q CB 2.613 31.246 28.738 -0.175 0.000 1.373 319 Q HN 0.866 nan 8.270 nan 0.000 0.409 320 A N 1.177 123.940 122.820 -0.094 0.000 2.527 320 A HA 0.479 4.799 4.320 0.000 0.000 0.293 320 A C -0.416 177.117 177.584 -0.085 0.000 1.117 320 A CA -0.575 51.421 52.037 -0.068 0.000 0.723 320 A CB 1.585 20.561 19.000 -0.039 0.000 1.313 320 A HN 0.760 nan 8.150 nan 0.000 0.411 321 K N -0.572 119.790 120.400 -0.064 0.000 2.296 321 K HA 0.108 4.428 4.320 0.000 0.000 0.200 321 K C 0.554 177.122 176.600 -0.053 0.000 1.048 321 K CA 1.050 57.300 56.287 -0.062 0.000 0.966 321 K CB 0.116 32.588 32.500 -0.048 0.000 0.754 321 K HN 0.574 nan 8.250 nan 0.000 0.466 322 R N -1.157 119.315 120.500 -0.046 0.000 2.712 322 R HA 0.375 4.715 4.340 0.000 0.000 0.272 322 R C -2.129 174.149 176.300 -0.036 0.000 1.032 322 R CA -0.653 55.424 56.100 -0.038 0.000 0.874 322 R CB 2.451 32.732 30.300 -0.032 0.000 1.256 322 R HN -0.101 nan 8.270 nan 0.000 0.468 323 V N 1.840 121.735 119.914 -0.032 0.000 2.882 323 V HA 0.582 4.702 4.120 0.000 0.000 0.295 323 V C -1.757 174.318 176.094 -0.033 0.000 1.273 323 V CA -0.517 61.760 62.300 -0.038 0.000 0.949 323 V CB 2.060 33.863 31.823 -0.033 0.000 1.071 323 V HN 0.577 nan 8.190 nan 0.000 0.432 324 V N 5.124 125.011 119.914 -0.046 0.000 2.487 324 V HA 0.827 4.947 4.120 0.000 0.000 0.298 324 V C -0.722 175.350 176.094 -0.036 0.000 1.028 324 V CA -0.483 61.800 62.300 -0.028 0.000 0.860 324 V CB 1.453 33.263 31.823 -0.022 0.000 0.991 324 V HN 0.758 nan 8.190 nan 0.000 0.427 325 I N 6.611 127.191 120.570 0.017 0.000 2.474 325 I HA 0.590 4.760 4.170 0.000 0.000 0.294 325 I C 0.218 176.423 176.117 0.147 0.000 1.005 325 I CA -0.153 61.177 61.300 0.049 0.000 1.113 325 I CB 1.861 39.921 38.000 0.100 0.000 1.289 325 I HN 0.981 nan 8.210 nan 0.000 0.436 326 N N 4.783 123.537 118.700 0.090 0.000 3.283 326 N HA 0.308 5.048 4.740 0.000 0.000 0.338 326 N C 0.630 176.025 175.510 -0.192 0.000 1.517 326 N CA -0.774 52.358 53.050 0.137 0.000 0.733 326 N CB 0.842 39.381 38.487 0.086 0.000 1.797 326 N HN 0.405 nan 8.380 nan 0.000 0.637 327 K N -0.369 119.904 120.400 -0.213 0.000 2.127 327 K HA -0.234 4.086 4.320 0.000 0.000 0.212 327 K C -0.301 176.043 176.600 -0.426 0.000 1.050 327 K CA 2.948 58.951 56.287 -0.474 0.000 0.929 327 K CB -0.227 32.200 32.500 -0.123 0.000 0.715 327 K HN 0.735 nan 8.250 nan 0.000 0.457 328 D N -3.040 117.230 120.400 -0.217 0.000 2.523 328 D HA 0.079 4.719 4.640 0.000 0.000 0.269 328 D C -0.563 175.690 176.300 -0.079 0.000 1.374 328 D CA -0.363 53.561 54.000 -0.128 0.000 0.820 328 D CB 0.875 41.634 40.800 -0.068 0.000 1.211 328 D HN -0.164 nan 8.370 nan 0.000 0.502 329 T N 0.172 114.667 114.554 -0.099 0.000 2.848 329 T HA 0.601 4.951 4.350 0.000 0.000 0.285 329 T C -1.032 173.561 174.700 -0.178 0.000 0.995 329 T CA -0.284 61.747 62.100 -0.114 0.000 0.970 329 T CB 1.911 70.728 68.868 -0.085 0.000 0.976 329 T HN -0.119 nan 8.240 nan 0.000 0.441 330 T N 2.497 116.836 114.554 -0.357 0.000 2.807 330 T HA 0.675 5.025 4.350 0.000 0.000 0.279 330 T C -0.430 173.908 174.700 -0.604 0.000 0.993 330 T CA -0.583 61.214 62.100 -0.505 0.000 0.970 330 T CB 1.503 69.934 68.868 -0.729 0.000 0.950 330 T HN 0.642 nan 8.240 nan 0.000 0.441 331 T N 2.949 117.292 114.554 -0.352 0.000 2.928 331 T HA 0.648 4.998 4.350 0.000 0.000 0.296 331 T C -0.527 174.079 174.700 -0.156 0.000 1.000 331 T CA -0.934 61.015 62.100 -0.253 0.000 0.989 331 T CB 0.266 69.038 68.868 -0.161 0.000 1.005 331 T HN 0.650 nan 8.240 nan 0.000 0.442 332 I N 2.690 123.195 120.570 -0.109 0.000 2.498 332 I HA 0.785 4.955 4.170 0.000 0.000 0.301 332 I C -1.225 174.871 176.117 -0.034 0.000 0.984 332 I CA -1.357 59.914 61.300 -0.049 0.000 1.204 332 I CB 1.497 39.496 38.000 -0.001 0.000 1.362 332 I HN 0.602 nan 8.210 nan 0.000 0.471 333 I N 4.494 125.045 120.570 -0.032 0.000 2.466 333 I HA 0.329 4.499 4.170 0.000 0.000 0.289 333 I C -0.820 175.281 176.117 -0.027 0.000 1.026 333 I CA -0.403 60.879 61.300 -0.029 0.000 1.078 333 I CB 1.552 39.532 38.000 -0.033 0.000 1.249 333 I HN 0.735 nan 8.210 nan 0.000 0.429 334 D N 4.939 125.325 120.400 -0.022 0.000 3.437 334 D HA -0.112 4.528 4.640 0.000 0.000 0.243 334 D C -0.022 176.263 176.300 -0.025 0.000 1.104 334 D CA 0.781 54.767 54.000 -0.023 0.000 1.009 334 D CB -0.139 40.644 40.800 -0.028 0.000 0.937 334 D HN 0.825 nan 8.370 nan 0.000 0.417 335 G N 0.908 109.699 108.800 -0.016 0.000 2.432 335 G HA2 0.397 4.357 3.960 0.000 0.000 0.257 335 G HA3 0.397 4.357 3.960 0.000 0.000 0.257 335 G C 1.378 176.267 174.900 -0.017 0.000 1.238 335 G CA -0.344 44.748 45.100 -0.014 0.000 0.838 335 G HN 0.305 nan 8.290 nan 0.000 0.547 336 V N 2.524 122.425 119.914 -0.022 0.000 3.305 336 V HA 0.037 4.157 4.120 0.000 0.000 0.269 336 V C 2.072 178.160 176.094 -0.010 0.000 1.157 336 V CA 0.751 63.038 62.300 -0.022 0.000 1.157 336 V CB -1.030 30.774 31.823 -0.032 0.000 0.772 336 V HN 0.796 nan 8.190 nan 0.000 0.498 337 G N 0.899 109.696 108.800 -0.004 0.000 2.321 337 G HA2 0.093 4.053 3.960 0.000 0.000 0.237 337 G HA3 0.093 4.053 3.960 0.000 0.000 0.237 337 G C 0.063 174.962 174.900 -0.002 0.000 1.282 337 G CA -0.257 44.843 45.100 0.000 0.000 0.886 337 G HN 0.264 nan 8.290 nan 0.000 0.528 338 E N 1.361 121.561 120.200 -0.000 0.000 2.437 338 E HA -0.020 4.330 4.350 0.000 0.000 0.263 338 E C 1.283 177.882 176.600 -0.002 0.000 1.030 338 E CA -0.224 56.175 56.400 -0.001 0.000 0.934 338 E CB 0.748 30.448 29.700 0.000 0.000 0.943 338 E HN 0.523 nan 8.360 nan 0.000 0.444 339 E N 1.740 121.938 120.200 -0.003 0.000 2.150 339 E HA -0.144 4.206 4.350 0.000 0.000 0.193 339 E C 1.637 178.236 176.600 -0.002 0.000 0.985 339 E CA 1.203 57.602 56.400 -0.003 0.000 0.814 339 E CB -0.092 29.606 29.700 -0.003 0.000 0.752 339 E HN 0.549 nan 8.360 nan 0.000 0.466 340 A N 1.259 124.077 122.820 -0.002 0.000 1.873 340 A HA -0.058 4.262 4.320 0.000 0.000 0.215 340 A C 2.412 179.995 177.584 -0.002 0.000 1.186 340 A CA 2.004 54.040 52.037 -0.002 0.000 0.616 340 A CB -0.616 18.384 19.000 -0.001 0.000 0.823 340 A HN 0.265 nan 8.150 nan 0.000 0.442 341 A N -0.139 122.680 122.820 -0.001 0.000 1.902 341 A HA -0.068 4.252 4.320 0.000 0.000 0.217 341 A C 2.115 179.698 177.584 -0.001 0.000 1.181 341 A CA 1.585 53.621 52.037 -0.001 0.000 0.623 341 A CB -0.605 18.395 19.000 0.001 0.000 0.818 341 A HN 0.498 nan 8.150 nan 0.000 0.443 342 I N -0.926 119.643 120.570 -0.001 0.000 2.286 342 I HA -0.215 3.955 4.170 0.000 0.000 0.245 342 I C 2.587 178.702 176.117 -0.003 0.000 1.104 342 I CA 1.017 62.316 61.300 -0.001 0.000 1.397 342 I CB -0.297 37.703 38.000 -0.000 0.000 1.072 342 I HN 0.207 nan 8.210 nan 0.000 0.417 343 Q N 0.816 120.614 119.800 -0.003 0.000 2.170 343 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 343 Q C 2.311 178.309 176.000 -0.004 0.000 0.976 343 Q CA 1.630 57.431 55.803 -0.003 0.000 0.858 343 Q CB -1.007 27.729 28.738 -0.003 0.000 0.907 343 Q HN 0.570 nan 8.270 nan 0.000 0.433 344 G N 0.080 108.878 108.800 -0.004 0.000 2.418 344 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 344 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 344 G C 1.673 176.570 174.900 -0.006 0.000 1.158 344 G CA 0.836 45.933 45.100 -0.004 0.000 0.771 344 G HN 0.279 nan 8.290 nan 0.000 0.545 345 R N -0.227 120.269 120.500 -0.006 0.000 2.148 345 R HA 0.115 4.455 4.340 0.000 0.000 0.223 345 R C 2.551 178.846 176.300 -0.009 0.000 1.088 345 R CA 0.689 56.785 56.100 -0.007 0.000 0.985 345 R CB -0.430 29.865 30.300 -0.007 0.000 0.880 345 R HN 0.239 nan 8.270 nan 0.000 0.451 346 V N 0.270 120.180 119.914 -0.007 0.000 2.270 346 V HA -0.186 3.934 4.120 0.000 0.000 0.245 346 V C 2.229 178.318 176.094 -0.008 0.000 1.043 346 V CA 1.957 64.253 62.300 -0.008 0.000 1.014 346 V CB -0.732 31.087 31.823 -0.006 0.000 0.645 346 V HN 0.503 nan 8.190 nan 0.000 0.447 347 A N -1.187 121.629 122.820 -0.007 0.000 2.019 347 A HA -0.285 4.036 4.320 0.000 0.000 0.219 347 A C 2.158 179.737 177.584 -0.008 0.000 1.164 347 A CA 1.887 53.920 52.037 -0.007 0.000 0.644 347 A CB -0.454 18.542 19.000 -0.006 0.000 0.805 347 A HN 0.640 nan 8.150 nan 0.000 0.449 348 Q N -0.701 119.094 119.800 -0.009 0.000 2.079 348 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 348 Q C 1.941 177.934 176.000 -0.013 0.000 0.974 348 Q CA 1.647 57.443 55.803 -0.010 0.000 0.840 348 Q CB -0.227 28.505 28.738 -0.011 0.000 0.898 348 Q HN 0.790 nan 8.270 nan 0.000 0.430 349 I N -0.227 120.335 120.570 -0.015 0.000 2.480 349 I HA -0.172 3.998 4.170 0.000 0.000 0.251 349 I C 2.272 178.379 176.117 -0.017 0.000 1.124 349 I CA 0.374 61.663 61.300 -0.018 0.000 1.444 349 I CB -0.202 37.786 38.000 -0.021 0.000 1.098 349 I HN 0.062 nan 8.210 nan 0.000 0.428 350 R N 0.848 121.340 120.500 -0.014 0.000 2.103 350 R HA -0.251 4.089 4.340 0.000 0.000 0.242 350 R C 2.179 178.472 176.300 -0.011 0.000 1.142 350 R CA 1.670 57.763 56.100 -0.012 0.000 0.960 350 R CB -0.713 29.581 30.300 -0.010 0.000 0.858 350 R HN 0.532 nan 8.270 nan 0.000 0.439 351 Q N 0.911 120.705 119.800 -0.010 0.000 1.975 351 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 351 Q C 2.025 178.019 176.000 -0.010 0.000 0.990 351 Q CA 1.802 57.599 55.803 -0.009 0.000 0.845 351 Q CB -0.059 28.674 28.738 -0.008 0.000 0.913 351 Q HN 0.405 nan 8.270 nan 0.000 0.420 352 Q N -0.125 119.667 119.800 -0.013 0.000 2.376 352 Q HA -0.181 4.159 4.340 0.000 0.000 0.211 352 Q C 1.907 177.898 176.000 -0.015 0.000 0.986 352 Q CA 1.140 56.934 55.803 -0.014 0.000 0.886 352 Q CB -0.167 28.560 28.738 -0.018 0.000 0.927 352 Q HN 0.509 nan 8.270 nan 0.000 0.457 353 I N 1.044 121.605 120.570 -0.016 0.000 2.546 353 I HA -0.231 3.939 4.170 0.000 0.000 0.255 353 I C 2.479 178.590 176.117 -0.010 0.000 1.163 353 I CA 0.895 62.185 61.300 -0.016 0.000 1.457 353 I CB -0.426 37.563 38.000 -0.017 0.000 1.092 353 I HN 0.297 nan 8.210 nan 0.000 0.434 354 E N 1.527 121.722 120.200 -0.008 0.000 2.267 354 E HA -0.278 4.072 4.350 0.000 0.000 0.197 354 E C 1.522 178.121 176.600 -0.003 0.000 0.998 354 E CA 1.256 57.653 56.400 -0.005 0.000 0.830 354 E CB -0.060 29.637 29.700 -0.004 0.000 0.751 354 E HN 0.470 nan 8.360 nan 0.000 0.491 355 E N 1.425 121.623 120.200 -0.003 0.000 2.021 355 E HA -0.084 4.266 4.350 0.000 0.000 0.200 355 E C 1.118 177.720 176.600 0.004 0.000 1.015 355 E CA 2.099 58.499 56.400 -0.000 0.000 0.824 355 E CB -0.472 29.228 29.700 -0.001 0.000 0.762 355 E HN 0.469 nan 8.360 nan 0.000 0.454 356 A N -0.602 122.221 122.820 0.004 0.000 2.783 356 A HA -0.282 4.038 4.320 0.000 0.000 0.292 356 A C 1.387 178.981 177.584 0.016 0.000 1.495 356 A CA 1.233 53.276 52.037 0.010 0.000 0.787 356 A CB -2.448 16.556 19.000 0.007 0.000 1.017 356 A HN 0.313 nan 8.150 nan 0.000 0.516 357 T N -0.996 113.570 114.554 0.019 0.000 2.867 357 T HA 0.221 4.571 4.350 0.000 0.000 0.268 357 T C 0.948 175.669 174.700 0.035 0.000 1.057 357 T CA 1.617 63.731 62.100 0.023 0.000 1.136 357 T CB -0.019 68.863 68.868 0.023 0.000 0.874 357 T HN 1.572 nan 8.240 nan 0.000 0.466 358 S N -0.559 115.172 115.700 0.051 0.000 2.541 358 S HA 0.318 4.788 4.470 0.000 0.000 0.271 358 S C -0.669 173.978 174.600 0.078 0.000 1.133 358 S CA -0.726 57.518 58.200 0.073 0.000 0.876 358 S CB 1.762 65.028 63.200 0.110 0.000 1.105 358 S HN -0.007 nan 8.310 nan 0.000 0.470 359 D N 1.211 121.658 120.400 0.078 0.000 2.309 359 D HA 0.009 4.649 4.640 0.000 0.000 0.212 359 D C 1.115 177.468 176.300 0.089 0.000 0.968 359 D CA 1.104 55.143 54.000 0.065 0.000 0.882 359 D CB -0.077 40.758 40.800 0.058 0.000 0.918 359 D HN 0.598 nan 8.370 nan 0.000 0.503 360 Y N 1.233 121.536 120.300 0.004 0.000 2.153 360 Y HA -0.135 4.415 4.550 0.000 0.000 0.289 360 Y C 1.421 177.321 175.900 -0.001 0.000 1.127 360 Y CA 1.651 59.754 58.100 0.005 0.000 1.131 360 Y CB -0.207 38.257 38.460 0.007 0.000 0.995 360 Y HN -0.109 nan 8.280 nan 0.000 0.505 361 D N -0.567 119.854 120.400 0.035 0.000 2.144 361 D HA -0.133 4.507 4.640 0.000 0.000 0.200 361 D C 2.145 178.392 176.300 -0.089 0.000 0.978 361 D CA 1.142 55.110 54.000 -0.052 0.000 0.833 361 D CB -0.175 40.649 40.800 0.039 0.000 0.961 361 D HN 0.195 nan 8.370 nan 0.000 0.470 362 R N 0.659 121.131 120.500 -0.048 0.000 2.148 362 R HA -0.109 4.231 4.340 0.000 0.000 0.227 362 R C 1.946 178.205 176.300 -0.068 0.000 1.103 362 R CA 0.956 57.030 56.100 -0.043 0.000 0.983 362 R CB 0.091 30.381 30.300 -0.016 0.000 0.874 362 R HN 0.274 nan 8.270 nan 0.000 0.451 363 E N 0.067 120.207 120.200 -0.099 0.000 2.122 363 E HA -0.155 4.195 4.350 0.000 0.000 0.190 363 E C 1.528 178.033 176.600 -0.158 0.000 0.977 363 E CA 0.808 57.143 56.400 -0.109 0.000 0.820 363 E CB 0.263 29.904 29.700 -0.098 0.000 0.770 363 E HN -0.010 nan 8.360 nan 0.000 0.462 364 K N 0.400 120.641 120.400 -0.265 0.000 2.155 364 K HA 0.018 4.338 4.320 0.000 0.000 0.203 364 K C 2.009 178.516 176.600 -0.156 0.000 1.052 364 K CA 0.631 56.755 56.287 -0.271 0.000 0.948 364 K CB 0.023 32.253 32.500 -0.451 0.000 0.728 364 K HN 0.147 nan 8.250 nan 0.000 0.448 365 L N -0.099 121.049 121.223 -0.125 0.000 2.179 365 L HA -0.084 4.256 4.340 0.000 0.000 0.208 365 L C 2.296 179.131 176.870 -0.060 0.000 1.096 365 L CA 0.706 55.499 54.840 -0.079 0.000 0.779 365 L CB -0.302 41.720 42.059 -0.062 0.000 0.922 365 L HN 0.170 nan 8.230 nan 0.000 0.443 366 Q N 0.971 120.734 119.800 -0.062 0.000 2.124 366 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 366 Q C 1.910 177.888 176.000 -0.037 0.000 0.977 366 Q CA 1.640 57.417 55.803 -0.043 0.000 0.850 366 Q CB -0.002 28.712 28.738 -0.041 0.000 0.901 366 Q HN 0.463 nan 8.270 nan 0.000 0.429 367 E N -0.605 119.567 120.200 -0.047 0.000 2.106 367 E HA -0.133 4.217 4.350 0.000 0.000 0.192 367 E C 2.071 178.658 176.600 -0.021 0.000 0.984 367 E CA 0.821 57.202 56.400 -0.032 0.000 0.806 367 E CB -0.014 29.663 29.700 -0.039 0.000 0.750 367 E HN 0.295 nan 8.360 nan 0.000 0.458 368 R N 0.257 120.739 120.500 -0.031 0.000 2.115 368 R HA -0.060 4.280 4.340 0.000 0.000 0.226 368 R C 2.352 178.644 176.300 -0.014 0.000 1.100 368 R CA 0.733 56.820 56.100 -0.022 0.000 0.980 368 R CB -0.097 30.182 30.300 -0.034 0.000 0.875 368 R HN 0.040 nan 8.270 nan 0.000 0.445 369 V N 1.010 120.913 119.914 -0.018 0.000 2.307 369 V HA -0.225 3.895 4.120 0.000 0.000 0.245 369 V C 2.465 178.555 176.094 -0.007 0.000 1.045 369 V CA 1.978 64.270 62.300 -0.013 0.000 1.024 369 V CB -0.752 31.062 31.823 -0.015 0.000 0.651 369 V HN 0.378 nan 8.190 nan 0.000 0.449 370 A N -0.120 122.696 122.820 -0.007 0.000 1.892 370 A HA -0.244 4.076 4.320 0.000 0.000 0.218 370 A C 2.290 179.877 177.584 0.004 0.000 1.188 370 A CA 1.925 53.960 52.037 -0.002 0.000 0.631 370 A CB -0.486 18.512 19.000 -0.003 0.000 0.822 370 A HN 0.418 nan 8.150 nan 0.000 0.447 371 K N -0.906 119.500 120.400 0.011 0.000 2.032 371 K HA -0.114 4.206 4.320 0.000 0.000 0.209 371 K C 1.922 178.534 176.600 0.021 0.000 1.048 371 K CA 1.289 57.591 56.287 0.024 0.000 0.927 371 K CB -0.785 31.740 32.500 0.042 0.000 0.712 371 K HN 0.441 nan 8.250 nan 0.000 0.441 372 L N 0.541 121.773 121.223 0.014 0.000 2.034 372 L HA 0.042 4.382 4.340 0.000 0.000 0.203 372 L C 2.107 178.980 176.870 0.006 0.000 1.074 372 L CA 1.859 56.706 54.840 0.012 0.000 0.748 372 L CB -0.852 41.210 42.059 0.006 0.000 0.905 372 L HN 0.119 nan 8.230 nan 0.000 0.439 373 A N -1.142 121.679 122.820 0.002 0.000 2.119 373 A HA 0.145 4.465 4.320 0.000 0.000 0.216 373 A C 2.161 179.744 177.584 -0.001 0.000 1.152 373 A CA 0.895 52.932 52.037 -0.001 0.000 0.708 373 A CB -1.116 17.883 19.000 -0.003 0.000 0.805 373 A HN 0.499 nan 8.150 nan 0.000 0.460 374 G N -0.564 108.236 108.800 0.000 0.000 2.448 374 G HA2 0.362 4.322 3.960 0.000 0.000 0.218 374 G HA3 0.362 4.322 3.960 0.000 0.000 0.218 374 G C 1.107 176.005 174.900 -0.003 0.000 1.135 374 G CA 0.668 45.767 45.100 -0.001 0.000 0.784 374 G HN 1.592 nan 8.290 nan 0.000 0.543 375 G N -1.611 107.188 108.800 -0.001 0.000 2.877 375 G HA2 -0.021 3.939 3.960 0.000 0.000 0.279 375 G HA3 -0.021 3.939 3.960 0.000 0.000 0.279 375 G C -0.612 174.283 174.900 -0.008 0.000 1.431 375 G CA -0.274 44.824 45.100 -0.004 0.000 0.883 375 G HN 0.939 nan 8.290 nan 0.000 0.547 376 V N 0.480 120.387 119.914 -0.012 0.000 2.540 376 V HA 0.741 4.861 4.120 0.000 0.000 0.302 376 V C 0.739 176.822 176.094 -0.019 0.000 1.035 376 V CA -0.065 62.224 62.300 -0.018 0.000 0.873 376 V CB 1.620 33.429 31.823 -0.023 0.000 0.992 376 V HN 2.015 nan 8.190 nan 0.000 0.428 377 A N 4.569 127.376 122.820 -0.021 0.000 2.252 377 A HA 0.711 5.031 4.320 0.000 0.000 0.309 377 A C -0.235 177.335 177.584 -0.023 0.000 1.285 377 A CA -0.398 51.627 52.037 -0.020 0.000 0.900 377 A CB 0.843 19.832 19.000 -0.018 0.000 1.157 377 A HN 1.339 nan 8.150 nan 0.000 0.536 378 V N 1.962 121.863 119.914 -0.021 0.000 2.472 378 V HA 0.739 4.859 4.120 0.000 0.000 0.290 378 V C -0.377 175.705 176.094 -0.019 0.000 1.037 378 V CA -0.624 61.663 62.300 -0.022 0.000 0.908 378 V CB 1.033 32.843 31.823 -0.022 0.000 0.985 378 V HN 0.597 nan 8.190 nan 0.000 0.454 379 I N 5.115 125.673 120.570 -0.020 0.000 2.359 379 I HA 0.426 4.596 4.170 0.000 0.000 0.284 379 I C 0.241 176.349 176.117 -0.015 0.000 1.018 379 I CA -0.488 60.803 61.300 -0.016 0.000 1.173 379 I CB 1.263 39.253 38.000 -0.016 0.000 1.326 379 I HN 0.619 nan 8.210 nan 0.000 0.462 380 K N 5.556 125.948 120.400 -0.013 0.000 2.312 380 K HA 0.388 4.708 4.320 0.000 0.000 0.287 380 K C -0.634 175.961 176.600 -0.010 0.000 1.062 380 K CA -0.453 55.827 56.287 -0.012 0.000 0.934 380 K CB 1.666 34.160 32.500 -0.012 0.000 1.027 380 K HN 0.311 nan 8.250 nan 0.000 0.478 381 V N 2.906 122.815 119.914 -0.009 0.000 2.383 381 V HA 0.273 4.393 4.120 0.000 0.000 0.275 381 V C 0.700 176.790 176.094 -0.006 0.000 1.036 381 V CA -0.609 61.687 62.300 -0.007 0.000 0.889 381 V CB 1.316 33.135 31.823 -0.006 0.000 0.985 381 V HN 0.910 nan 8.190 nan 0.000 0.459 382 G N 3.120 111.916 108.800 -0.006 0.000 2.410 382 G HA2 0.838 4.798 3.960 0.000 0.000 0.330 382 G HA3 0.838 4.798 3.960 0.000 0.000 0.330 382 G C -0.511 174.386 174.900 -0.005 0.000 1.142 382 G CA 0.140 45.237 45.100 -0.005 0.000 0.902 382 G HN 1.192 nan 8.290 nan 0.000 0.491 383 A N -0.427 122.391 122.820 -0.004 0.000 2.536 383 A HA 0.794 5.114 4.320 0.000 0.000 0.293 383 A C 0.782 178.364 177.584 -0.004 0.000 1.119 383 A CA 0.420 52.455 52.037 -0.004 0.000 0.654 383 A CB 0.383 19.381 19.000 -0.004 0.000 1.291 383 A HN 1.778 nan 8.150 nan 0.000 0.439 384 A N -0.774 122.044 122.820 -0.004 0.000 1.935 384 A HA 0.467 4.787 4.320 0.000 0.000 0.214 384 A C 1.254 178.836 177.584 -0.003 0.000 1.178 384 A CA 2.252 54.287 52.037 -0.003 0.000 0.640 384 A CB -0.381 18.617 19.000 -0.003 0.000 0.825 384 A HN 2.063 nan 8.150 nan 0.000 0.447 385 T N -2.500 112.052 114.554 -0.004 0.000 2.900 385 T HA 0.368 4.718 4.350 0.000 0.000 0.295 385 T C 0.565 175.263 174.700 -0.004 0.000 1.044 385 T CA 0.065 62.163 62.100 -0.004 0.000 0.995 385 T CB 1.693 70.559 68.868 -0.003 0.000 1.072 385 T HN 0.333 nan 8.240 nan 0.000 0.473 386 E N 1.745 121.942 120.200 -0.004 0.000 2.070 386 E HA -0.155 4.195 4.350 0.000 0.000 0.197 386 E C 1.873 178.470 176.600 -0.004 0.000 1.004 386 E CA 2.120 58.518 56.400 -0.004 0.000 0.805 386 E CB -0.193 29.504 29.700 -0.004 0.000 0.744 386 E HN 0.601 nan 8.360 nan 0.000 0.451 387 V N 1.054 120.966 119.914 -0.004 0.000 2.392 387 V HA -0.261 3.859 4.120 0.000 0.000 0.249 387 V C 2.402 178.494 176.094 -0.003 0.000 1.059 387 V CA 2.317 64.615 62.300 -0.004 0.000 1.051 387 V CB -0.663 31.158 31.823 -0.003 0.000 0.658 387 V HN 0.358 nan 8.190 nan 0.000 0.455 388 E N -0.710 119.488 120.200 -0.003 0.000 2.158 388 E HA -0.165 4.185 4.350 0.000 0.000 0.191 388 E C 2.154 178.752 176.600 -0.003 0.000 0.982 388 E CA 0.930 57.328 56.400 -0.003 0.000 0.823 388 E CB -0.004 29.694 29.700 -0.003 0.000 0.766 388 E HN 0.551 nan 8.360 nan 0.000 0.468 389 M N 0.519 120.117 119.600 -0.003 0.000 2.171 389 M HA -0.068 4.412 4.480 0.000 0.000 0.260 389 M C 1.944 178.242 176.300 -0.003 0.000 1.087 389 M CA 1.256 56.554 55.300 -0.003 0.000 1.154 389 M CB -0.148 32.450 32.600 -0.004 0.000 1.331 389 M HN -0.128 nan 8.290 nan 0.000 0.431 390 K N 0.314 120.712 120.400 -0.003 0.000 2.362 390 K HA -0.201 4.120 4.320 0.000 0.000 0.202 390 K C 1.888 178.487 176.600 -0.001 0.000 1.045 390 K CA 1.114 57.399 56.287 -0.003 0.000 0.936 390 K CB -0.073 32.425 32.500 -0.003 0.000 0.747 390 K HN 0.413 nan 8.250 nan 0.000 0.467 391 E N 1.346 121.545 120.200 -0.001 0.000 2.021 391 E HA -0.157 4.193 4.350 0.000 0.000 0.189 391 E C 1.812 178.413 176.600 0.001 0.000 0.980 391 E CA 1.128 57.528 56.400 -0.001 0.000 0.803 391 E CB 0.060 29.759 29.700 -0.002 0.000 0.766 391 E HN 0.113 nan 8.360 nan 0.000 0.449 392 K N 1.119 121.519 120.400 -0.000 0.000 2.074 392 K HA -0.218 4.102 4.320 0.000 0.000 0.209 392 K C 2.364 178.965 176.600 0.001 0.000 1.048 392 K CA 1.837 58.124 56.287 -0.000 0.000 0.926 392 K CB -0.159 32.340 32.500 -0.001 0.000 0.713 392 K HN -0.040 nan 8.250 nan 0.000 0.444 393 K N 0.178 120.578 120.400 0.000 0.000 2.034 393 K HA -0.231 4.089 4.320 0.000 0.000 0.214 393 K C 1.974 178.577 176.600 0.005 0.000 1.051 393 K CA 1.738 58.026 56.287 0.001 0.000 0.931 393 K CB -0.307 32.192 32.500 -0.001 0.000 0.715 393 K HN 0.243 nan 8.250 nan 0.000 0.446 394 A N 1.318 124.142 122.820 0.008 0.000 1.908 394 A HA -0.198 4.122 4.320 0.000 0.000 0.218 394 A C 2.194 179.789 177.584 0.018 0.000 1.181 394 A CA 1.743 53.788 52.037 0.014 0.000 0.627 394 A CB -0.599 18.408 19.000 0.011 0.000 0.818 394 A HN 0.434 nan 8.150 nan 0.000 0.445 395 R N -0.667 119.841 120.500 0.012 0.000 2.096 395 R HA -0.083 4.257 4.340 0.000 0.000 0.235 395 R C 1.989 178.298 176.300 0.016 0.000 1.127 395 R CA 1.526 57.634 56.100 0.012 0.000 0.968 395 R CB -0.341 29.963 30.300 0.006 0.000 0.861 395 R HN 0.358 nan 8.270 nan 0.000 0.440 396 V N 0.965 120.886 119.914 0.012 0.000 2.295 396 V HA -0.230 3.890 4.120 0.000 0.000 0.246 396 V C 1.939 178.042 176.094 0.016 0.000 1.049 396 V CA 1.936 64.241 62.300 0.009 0.000 1.024 396 V CB -0.412 31.412 31.823 0.001 0.000 0.648 396 V HN 0.406 nan 8.190 nan 0.000 0.447 397 E N -0.285 119.927 120.200 0.020 0.000 2.130 397 E HA -0.260 4.090 4.350 0.000 0.000 0.196 397 E C 1.967 178.621 176.600 0.090 0.000 0.998 397 E CA 1.467 57.887 56.400 0.033 0.000 0.806 397 E CB -0.170 29.553 29.700 0.039 0.000 0.738 397 E HN 0.618 nan 8.360 nan 0.000 0.459 398 D N 0.087 120.536 120.400 0.082 0.000 2.097 398 D HA -0.131 4.509 4.640 0.000 0.000 0.195 398 D C 1.911 178.266 176.300 0.091 0.000 0.989 398 D CA 1.325 55.379 54.000 0.091 0.000 0.827 398 D CB -0.096 40.730 40.800 0.043 0.000 0.966 398 D HN 0.161 nan 8.370 nan 0.000 0.456 399 A N 0.870 123.723 122.820 0.055 0.000 1.897 399 A HA -0.081 4.239 4.320 0.000 0.000 0.215 399 A C 2.308 179.919 177.584 0.047 0.000 1.181 399 A CA 0.640 52.703 52.037 0.043 0.000 0.620 399 A CB -0.782 18.232 19.000 0.023 0.000 0.821 399 A HN 0.217 nan 8.150 nan 0.000 0.443 400 L N -1.165 120.077 121.223 0.032 0.000 1.990 400 L HA -0.268 4.072 4.340 0.000 0.000 0.213 400 L C 2.655 179.537 176.870 0.019 0.000 1.072 400 L CA 2.106 56.947 54.840 0.002 0.000 0.755 400 L CB -0.468 41.565 42.059 -0.042 0.000 0.889 400 L HN 0.504 nan 8.230 nan 0.000 0.432 401 H N -0.303 118.767 119.070 -0.000 0.000 2.252 401 H HA -0.224 4.332 4.556 0.000 0.000 0.292 401 H C 2.111 177.442 175.328 0.004 0.000 1.082 401 H CA 1.939 57.988 56.048 0.002 0.000 1.229 401 H CB -0.407 29.356 29.762 0.002 0.000 1.353 401 H HN 0.541 nan 8.280 nan 0.000 0.488 402 A N -0.305 122.613 122.820 0.163 0.000 2.019 402 A HA -0.141 4.179 4.320 0.000 0.000 0.219 402 A C 2.645 180.265 177.584 0.060 0.000 1.164 402 A CA 1.941 54.028 52.037 0.083 0.000 0.644 402 A CB -0.649 18.382 19.000 0.051 0.000 0.805 402 A HN 0.468 nan 8.150 nan 0.000 0.449 403 T N -0.389 114.197 114.554 0.053 0.000 2.732 403 T HA -0.088 4.262 4.350 0.000 0.000 0.261 403 T C 2.011 176.730 174.700 0.031 0.000 1.040 403 T CA 1.301 63.420 62.100 0.032 0.000 1.145 403 T CB -0.220 68.659 68.868 0.020 0.000 0.866 403 T HN 0.543 nan 8.240 nan 0.000 0.427 404 R N 1.202 121.721 120.500 0.032 0.000 2.170 404 R HA -0.027 4.313 4.340 0.000 0.000 0.242 404 R C 2.513 178.837 176.300 0.040 0.000 1.145 404 R CA 1.269 57.385 56.100 0.027 0.000 0.984 404 R CB -0.345 29.965 30.300 0.016 0.000 0.869 404 R HN 0.332 nan 8.270 nan 0.000 0.455 405 A N 0.567 123.421 122.820 0.056 0.000 2.072 405 A HA 0.146 4.466 4.320 0.000 0.000 0.216 405 A C 2.163 179.769 177.584 0.036 0.000 1.156 405 A CA 1.045 53.113 52.037 0.052 0.000 0.701 405 A CB -0.091 18.945 19.000 0.060 0.000 0.816 405 A HN 0.349 nan 8.150 nan 0.000 0.458 406 A N -0.583 122.256 122.820 0.032 0.000 1.903 406 A HA 0.162 4.482 4.320 0.000 0.000 0.213 406 A C 2.056 179.653 177.584 0.021 0.000 1.185 406 A CA 1.216 53.268 52.037 0.025 0.000 0.628 406 A CB -0.723 18.291 19.000 0.022 0.000 0.830 406 A HN 0.283 nan 8.150 nan 0.000 0.446 407 V N 0.494 120.420 119.914 0.020 0.000 2.380 407 V HA -0.307 3.813 4.120 0.000 0.000 0.251 407 V C 2.398 178.502 176.094 0.017 0.000 1.063 407 V CA 2.452 64.762 62.300 0.016 0.000 1.055 407 V CB -0.766 31.065 31.823 0.013 0.000 0.657 407 V HN 0.631 nan 8.190 nan 0.000 0.455 408 E N -0.633 119.579 120.200 0.021 0.000 2.051 408 E HA -0.110 4.240 4.350 0.000 0.000 0.189 408 E C 1.649 178.260 176.600 0.019 0.000 0.979 408 E CA 1.142 57.554 56.400 0.021 0.000 0.803 408 E CB 0.088 29.803 29.700 0.026 0.000 0.761 408 E HN 0.633 nan 8.360 nan 0.000 0.451 409 E N -0.944 119.268 120.200 0.020 0.000 2.743 409 E HA 0.204 4.554 4.350 0.000 0.000 0.222 409 E C 0.020 176.631 176.600 0.018 0.000 0.959 409 E CA 0.111 56.522 56.400 0.018 0.000 1.198 409 E CB 1.679 31.391 29.700 0.019 0.000 1.100 409 E HN 0.245 nan 8.360 nan 0.000 0.518 410 G N 1.217 110.028 108.800 0.018 0.000 2.725 410 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 410 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 410 G C -0.244 174.667 174.900 0.019 0.000 1.357 410 G CA -0.402 44.709 45.100 0.018 0.000 0.866 410 G HN 0.498 nan 8.290 nan 0.000 0.548 411 V N -2.631 117.294 119.914 0.018 0.000 3.074 411 V HA 1.004 5.124 4.120 0.000 0.000 0.314 411 V C 0.562 176.668 176.094 0.020 0.000 1.117 411 V CA 0.208 62.520 62.300 0.019 0.000 1.014 411 V CB 1.408 33.241 31.823 0.017 0.000 1.057 411 V HN 2.544 nan 8.190 nan 0.000 0.438 412 V N -1.322 118.604 119.914 0.020 0.000 3.206 412 V HA 0.976 5.096 4.120 0.000 0.000 0.305 412 V C 0.316 176.423 176.094 0.022 0.000 1.257 412 V CA -0.776 61.538 62.300 0.023 0.000 1.057 412 V CB 1.157 32.995 31.823 0.024 0.000 1.075 412 V HN 2.272 nan 8.190 nan 0.000 0.443 413 A N 0.750 123.585 122.820 0.026 0.000 2.561 413 A HA 0.479 4.799 4.320 0.000 0.000 0.251 413 A C 1.349 178.943 177.584 0.017 0.000 1.062 413 A CA 0.630 52.681 52.037 0.023 0.000 0.761 413 A CB -0.335 18.685 19.000 0.033 0.000 0.986 413 A HN 2.150 nan 8.150 nan 0.000 0.510 414 G N 1.957 110.762 108.800 0.007 0.000 3.088 414 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 414 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 414 G C 0.794 175.695 174.900 0.002 0.000 1.173 414 G CA 0.638 45.740 45.100 0.003 0.000 0.779 414 G HN 1.146 nan 8.290 nan 0.000 0.540 415 G N -0.190 108.614 108.800 0.005 0.000 3.591 415 G HA2 0.409 4.369 3.960 0.000 0.000 0.282 415 G HA3 0.409 4.369 3.960 0.000 0.000 0.282 415 G C 1.212 176.126 174.900 0.025 0.000 1.238 415 G CA 0.233 45.340 45.100 0.011 0.000 0.993 415 G HN 1.020 nan 8.290 nan 0.000 0.542 416 G N -0.674 108.138 108.800 0.020 0.000 2.180 416 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 416 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 416 G C 1.315 176.232 174.900 0.029 0.000 0.989 416 G CA 0.746 45.860 45.100 0.024 0.000 0.692 416 G HN 0.563 nan 8.290 nan 0.000 0.526 417 V N 0.647 120.579 119.914 0.031 0.000 2.261 417 V HA -0.070 4.050 4.120 0.000 0.000 0.246 417 V C 3.299 179.416 176.094 0.038 0.000 1.047 417 V CA 2.876 65.198 62.300 0.037 0.000 1.015 417 V CB -1.431 30.412 31.823 0.033 0.000 0.642 417 V HN 1.017 nan 8.190 nan 0.000 0.446 418 A N 0.278 123.118 122.820 0.034 0.000 1.894 418 A HA -0.280 4.040 4.320 0.000 0.000 0.220 418 A C 2.222 179.825 177.584 0.031 0.000 1.237 418 A CA 2.444 54.501 52.037 0.033 0.000 0.660 418 A CB -0.853 18.164 19.000 0.027 0.000 0.835 418 A HN 0.390 nan 8.150 nan 0.000 0.461 419 L N -0.323 120.916 121.223 0.028 0.000 2.012 419 L HA -0.157 4.183 4.340 0.000 0.000 0.210 419 L C 2.525 179.411 176.870 0.026 0.000 1.073 419 L CA 1.576 56.431 54.840 0.025 0.000 0.748 419 L CB -1.066 41.007 42.059 0.023 0.000 0.891 419 L HN 0.412 nan 8.230 nan 0.000 0.431 420 I N -0.775 119.812 120.570 0.030 0.000 2.264 420 I HA -0.328 3.842 4.170 0.000 0.000 0.248 420 I C 2.674 178.812 176.117 0.036 0.000 1.111 420 I CA 1.019 62.338 61.300 0.032 0.000 1.382 420 I CB -0.479 37.543 38.000 0.036 0.000 1.060 420 I HN 0.327 nan 8.210 nan 0.000 0.418 421 R N 1.347 121.871 120.500 0.041 0.000 2.070 421 R HA -0.163 4.177 4.340 0.000 0.000 0.232 421 R C 2.395 178.716 176.300 0.034 0.000 1.138 421 R CA 2.447 58.574 56.100 0.045 0.000 0.936 421 R CB -0.737 29.594 30.300 0.052 0.000 0.839 421 R HN 0.303 nan 8.270 nan 0.000 0.429 422 V N -0.984 118.947 119.914 0.029 0.000 2.332 422 V HA -0.155 3.965 4.120 0.000 0.000 0.248 422 V C 2.206 178.312 176.094 0.020 0.000 1.055 422 V CA 1.989 64.303 62.300 0.022 0.000 1.038 422 V CB -1.436 30.399 31.823 0.019 0.000 0.651 422 V HN 0.417 nan 8.190 nan 0.000 0.450 423 A N 1.331 124.163 122.820 0.020 0.000 2.019 423 A HA -0.141 4.179 4.320 0.000 0.000 0.219 423 A C 2.546 180.140 177.584 0.017 0.000 1.164 423 A CA 2.492 54.539 52.037 0.017 0.000 0.644 423 A CB -0.895 18.115 19.000 0.017 0.000 0.805 423 A HN 1.015 nan 8.150 nan 0.000 0.449 424 S N -0.520 115.192 115.700 0.021 0.000 2.425 424 S HA -0.028 4.442 4.470 0.000 0.000 0.225 424 S C 1.808 176.419 174.600 0.017 0.000 1.024 424 S CA 0.855 59.067 58.200 0.020 0.000 0.951 424 S CB -0.186 63.031 63.200 0.027 0.000 0.796 424 S HN 0.574 nan 8.310 nan 0.000 0.498 425 K N 1.470 121.881 120.400 0.018 0.000 1.985 425 K HA 0.006 4.327 4.320 0.000 0.000 0.210 425 K C 0.951 177.558 176.600 0.012 0.000 1.047 425 K CA 1.295 57.592 56.287 0.015 0.000 0.932 425 K CB -0.657 31.852 32.500 0.016 0.000 0.716 425 K HN 0.476 nan 8.250 nan 0.000 0.439 426 L N -0.262 120.967 121.223 0.011 0.000 2.955 426 L HA 0.310 4.650 4.340 0.000 0.000 0.238 426 L C 1.205 178.080 176.870 0.008 0.000 1.359 426 L CA -0.116 54.729 54.840 0.009 0.000 1.214 426 L CB 0.068 42.132 42.059 0.008 0.000 1.600 426 L HN -0.075 nan 8.230 nan 0.000 0.442 427 A N -0.977 121.848 122.820 0.008 0.000 2.167 427 A HA -0.050 4.270 4.320 0.000 0.000 0.214 427 A C 1.643 179.231 177.584 0.005 0.000 1.151 427 A CA 0.868 52.909 52.037 0.007 0.000 0.735 427 A CB -0.187 18.817 19.000 0.007 0.000 0.802 427 A HN 0.457 nan 8.150 nan 0.000 0.467 428 D N -0.997 119.406 120.400 0.005 0.000 2.354 428 D HA 0.106 4.746 4.640 0.000 0.000 0.209 428 D C 0.385 176.687 176.300 0.004 0.000 1.015 428 D CA -0.154 53.849 54.000 0.004 0.000 0.867 428 D CB -0.151 40.651 40.800 0.003 0.000 0.933 428 D HN 0.297 nan 8.370 nan 0.000 0.520 429 L N 1.772 122.997 121.223 0.004 0.000 2.615 429 L HA -0.034 4.306 4.340 0.000 0.000 0.284 429 L C 0.336 177.208 176.870 0.003 0.000 1.237 429 L CA 0.876 55.718 54.840 0.004 0.000 0.905 429 L CB 0.071 42.132 42.059 0.004 0.000 1.149 429 L HN -0.169 nan 8.230 nan 0.000 0.499 430 R N 2.733 123.235 120.500 0.003 0.000 2.888 430 R HA 0.787 5.127 4.340 0.000 0.000 0.264 430 R C -0.104 176.197 176.300 0.002 0.000 1.045 430 R CA -0.296 55.806 56.100 0.002 0.000 0.962 430 R CB 1.436 31.737 30.300 0.002 0.000 1.210 430 R HN 0.779 nan 8.270 nan 0.000 0.479 431 G N -0.164 108.637 108.800 0.002 0.000 3.262 431 G HA2 0.345 4.305 3.960 0.000 0.000 0.229 431 G HA3 0.345 4.305 3.960 0.000 0.000 0.229 431 G C -0.250 174.651 174.900 0.002 0.000 1.280 431 G CA -0.128 44.974 45.100 0.002 0.000 0.951 431 G HN 0.318 nan 8.290 nan 0.000 0.589 432 Q N -0.371 119.430 119.800 0.002 0.000 2.141 432 Q HA 0.145 4.485 4.340 0.000 0.000 0.194 432 Q C 1.193 177.194 176.000 0.001 0.000 0.975 432 Q CA 0.175 55.979 55.803 0.001 0.000 0.834 432 Q CB -0.179 28.560 28.738 0.001 0.000 0.916 432 Q HN 0.543 nan 8.270 nan 0.000 0.484 433 N N 1.239 119.940 118.700 0.002 0.000 2.492 433 N HA -0.069 4.671 4.740 0.000 0.000 0.262 433 N C 0.612 176.123 175.510 0.002 0.000 1.202 433 N CA -0.026 53.025 53.050 0.002 0.000 0.926 433 N CB 0.625 39.113 38.487 0.002 0.000 1.078 433 N HN 0.308 nan 8.380 nan 0.000 0.454 434 E N 2.041 122.242 120.200 0.002 0.000 2.333 434 E HA -0.212 4.138 4.350 0.000 0.000 0.198 434 E C 0.215 176.817 176.600 0.002 0.000 1.007 434 E CA 1.182 57.583 56.400 0.002 0.000 0.845 434 E CB 0.137 29.838 29.700 0.001 0.000 0.766 434 E HN 0.558 nan 8.360 nan 0.000 0.507 435 D N 0.859 121.260 120.400 0.002 0.000 2.224 435 D HA -0.125 4.515 4.640 0.000 0.000 0.205 435 D C 1.751 178.053 176.300 0.003 0.000 0.965 435 D CA 0.826 54.828 54.000 0.003 0.000 0.852 435 D CB -0.067 40.735 40.800 0.003 0.000 0.947 435 D HN 0.367 nan 8.370 nan 0.000 0.494 436 Q N -0.036 119.765 119.800 0.003 0.000 2.230 436 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 436 Q C 1.618 177.620 176.000 0.003 0.000 0.963 436 Q CA 0.539 56.344 55.803 0.003 0.000 0.866 436 Q CB 0.266 29.005 28.738 0.003 0.000 0.931 436 Q HN 0.155 nan 8.270 nan 0.000 0.452 437 N N -0.254 118.448 118.700 0.003 0.000 2.062 437 N HA -0.144 4.596 4.740 0.000 0.000 0.191 437 N C 1.842 177.355 175.510 0.004 0.000 1.042 437 N CA 1.240 54.291 53.050 0.003 0.000 0.845 437 N CB -0.625 37.864 38.487 0.003 0.000 1.024 437 N HN 0.028 nan 8.380 nan 0.000 0.424 438 V N 1.348 121.264 119.914 0.003 0.000 2.277 438 V HA -0.284 3.836 4.120 0.000 0.000 0.253 438 V C 2.439 178.536 176.094 0.005 0.000 1.067 438 V CA 2.215 64.517 62.300 0.004 0.000 1.047 438 V CB -1.453 30.372 31.823 0.004 0.000 0.649 438 V HN 0.428 nan 8.190 nan 0.000 0.447 439 G N -0.297 108.506 108.800 0.005 0.000 2.469 439 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 439 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 439 G C 1.490 176.393 174.900 0.005 0.000 1.150 439 G CA 1.436 46.539 45.100 0.005 0.000 0.763 439 G HN 0.550 nan 8.290 nan 0.000 0.561 440 I N -0.060 120.513 120.570 0.005 0.000 2.162 440 I HA -0.031 4.139 4.170 0.000 0.000 0.238 440 I C 2.681 178.801 176.117 0.006 0.000 1.076 440 I CA 0.968 62.271 61.300 0.005 0.000 1.353 440 I CB -0.216 37.786 38.000 0.004 0.000 1.063 440 I HN -0.090 nan 8.210 nan 0.000 0.408 441 K N 0.943 121.346 120.400 0.005 0.000 2.089 441 K HA -0.153 4.167 4.320 0.000 0.000 0.210 441 K C 2.032 178.636 176.600 0.006 0.000 1.048 441 K CA 1.164 57.454 56.287 0.005 0.000 0.926 441 K CB -0.972 31.530 32.500 0.005 0.000 0.714 441 K HN 0.139 nan 8.250 nan 0.000 0.448 442 V N 0.552 120.470 119.914 0.006 0.000 2.233 442 V HA -0.310 3.810 4.120 0.000 0.000 0.247 442 V C 2.228 178.327 176.094 0.008 0.000 1.050 442 V CA 2.266 64.570 62.300 0.007 0.000 1.010 442 V CB -0.815 31.012 31.823 0.007 0.000 0.637 442 V HN 0.412 nan 8.190 nan 0.000 0.444 443 A N -0.941 121.884 122.820 0.008 0.000 1.972 443 A HA -0.121 4.199 4.320 0.000 0.000 0.219 443 A C 2.201 179.791 177.584 0.010 0.000 1.169 443 A CA 1.583 53.626 52.037 0.009 0.000 0.635 443 A CB -0.476 18.529 19.000 0.008 0.000 0.810 443 A HN 0.499 nan 8.150 nan 0.000 0.446 444 L N -1.292 119.936 121.223 0.009 0.000 1.970 444 L HA -0.221 4.119 4.340 0.000 0.000 0.212 444 L C 2.823 179.700 176.870 0.010 0.000 1.071 444 L CA 2.006 56.852 54.840 0.009 0.000 0.751 444 L CB -0.537 41.527 42.059 0.009 0.000 0.889 444 L HN 0.397 nan 8.230 nan 0.000 0.432 445 R N -0.220 120.285 120.500 0.009 0.000 2.117 445 R HA -0.213 4.127 4.340 0.000 0.000 0.243 445 R C 2.209 178.515 176.300 0.010 0.000 1.143 445 R CA 1.564 57.669 56.100 0.009 0.000 0.968 445 R CB -0.304 30.000 30.300 0.007 0.000 0.863 445 R HN 0.429 nan 8.270 nan 0.000 0.444 446 A N -0.101 122.726 122.820 0.011 0.000 2.125 446 A HA -0.134 4.186 4.320 0.000 0.000 0.219 446 A C 1.957 179.549 177.584 0.014 0.000 1.156 446 A CA 1.195 53.239 52.037 0.012 0.000 0.671 446 A CB -0.297 18.711 19.000 0.013 0.000 0.794 446 A HN 0.317 nan 8.150 nan 0.000 0.459 447 M N -0.755 118.853 119.600 0.014 0.000 2.506 447 M HA -0.033 4.447 4.480 0.000 0.000 0.260 447 M C 1.058 177.368 176.300 0.016 0.000 1.104 447 M CA 0.725 56.035 55.300 0.016 0.000 1.112 447 M CB -0.099 32.510 32.600 0.016 0.000 1.401 447 M HN 0.429 nan 8.290 nan 0.000 0.473 448 E N 0.461 120.669 120.200 0.014 0.000 2.512 448 E HA 0.024 4.374 4.350 0.000 0.000 0.195 448 E C 1.657 178.264 176.600 0.011 0.000 1.083 448 E CA 0.218 56.626 56.400 0.013 0.000 0.873 448 E CB 0.083 29.789 29.700 0.010 0.000 0.897 448 E HN 0.446 nan 8.360 nan 0.000 0.514 449 A N 2.130 124.957 122.820 0.012 0.000 1.861 449 A HA 0.019 4.339 4.320 0.000 0.000 0.212 449 A C -0.339 177.251 177.584 0.011 0.000 1.199 449 A CA 0.474 52.518 52.037 0.010 0.000 0.613 449 A CB -1.111 17.895 19.000 0.011 0.000 0.846 449 A HN 0.095 nan 8.150 nan 0.000 0.446 450 P HA -0.173 nan 4.420 nan 0.000 0.214 450 P C 1.782 179.093 177.300 0.017 0.000 1.163 450 P CA 1.063 64.172 63.100 0.015 0.000 0.889 450 P CB -0.085 31.625 31.700 0.017 0.000 0.790 451 L N -0.514 120.721 121.223 0.020 0.000 1.970 451 L HA -0.160 4.180 4.340 0.000 0.000 0.212 451 L C 2.453 179.331 176.870 0.013 0.000 1.071 451 L CA 1.920 56.775 54.840 0.024 0.000 0.751 451 L CB -0.661 41.415 42.059 0.029 0.000 0.889 451 L HN -0.284 nan 8.230 nan 0.000 0.432 452 R N -1.029 119.474 120.500 0.004 0.000 2.170 452 R HA -0.246 4.094 4.340 0.000 0.000 0.242 452 R C 2.308 178.606 176.300 -0.003 0.000 1.145 452 R CA 1.710 57.806 56.100 -0.006 0.000 0.984 452 R CB -0.256 30.041 30.300 -0.005 0.000 0.869 452 R HN 0.472 nan 8.270 nan 0.000 0.455 453 Q N 0.506 120.309 119.800 0.005 0.000 2.033 453 Q HA -0.033 4.307 4.340 0.000 0.000 0.196 453 Q C 1.830 177.837 176.000 0.011 0.000 0.970 453 Q CA 1.434 57.241 55.803 0.006 0.000 0.828 453 Q CB -0.058 28.684 28.738 0.008 0.000 0.895 453 Q HN 0.229 nan 8.270 nan 0.000 0.440 454 I N 0.051 120.633 120.570 0.019 0.000 2.113 454 I HA -0.324 3.846 4.170 0.000 0.000 0.242 454 I C 2.171 178.313 176.117 0.042 0.000 1.057 454 I CA 1.448 62.767 61.300 0.031 0.000 1.314 454 I CB -1.222 36.804 38.000 0.043 0.000 1.022 454 I HN 0.093 nan 8.210 nan 0.000 0.408 455 V N 0.775 120.712 119.914 0.038 0.000 2.392 455 V HA -0.272 3.848 4.120 0.000 0.000 0.249 455 V C 2.524 178.623 176.094 0.009 0.000 1.059 455 V CA 1.807 64.120 62.300 0.022 0.000 1.051 455 V CB -0.576 31.205 31.823 -0.070 0.000 0.658 455 V HN 0.329 nan 8.190 nan 0.000 0.455 456 L N 0.443 121.667 121.223 0.001 0.000 2.072 456 L HA -0.075 4.265 4.340 0.000 0.000 0.205 456 L C 2.147 179.020 176.870 0.006 0.000 1.079 456 L CA 1.687 56.527 54.840 -0.000 0.000 0.752 456 L CB -0.691 41.366 42.059 -0.003 0.000 0.906 456 L HN 0.308 nan 8.230 nan 0.000 0.436 457 N N -1.128 117.578 118.700 0.010 0.000 2.503 457 N HA -0.178 4.562 4.740 0.000 0.000 0.189 457 N C 1.396 176.914 175.510 0.014 0.000 1.048 457 N CA 1.386 54.443 53.050 0.010 0.000 0.905 457 N CB -0.598 37.894 38.487 0.010 0.000 0.951 457 N HN 0.442 nan 8.380 nan 0.000 0.446 458 C N -1.698 117.615 119.300 0.022 0.000 3.070 458 C HA 0.415 4.875 4.460 0.000 0.000 0.280 458 C C 1.657 176.661 174.990 0.023 0.000 1.264 458 C CA 0.034 59.069 59.018 0.028 0.000 1.690 458 C CB -0.531 27.243 27.740 0.057 0.000 2.049 458 C HN 0.548 nan 8.230 nan 0.000 0.636 459 G N 1.395 110.203 108.800 0.014 0.000 2.143 459 G HA2 -0.165 3.795 3.960 0.000 0.000 0.249 459 G HA3 -0.165 3.795 3.960 0.000 0.000 0.249 459 G C -0.344 174.561 174.900 0.007 0.000 0.981 459 G CA 0.062 45.168 45.100 0.009 0.000 0.665 459 G HN 0.495 nan 8.290 nan 0.000 0.528 460 E N 0.966 121.169 120.200 0.004 0.000 2.242 460 E HA 0.354 4.704 4.350 0.000 0.000 0.275 460 E C 0.424 177.001 176.600 -0.037 0.000 1.002 460 E CA -0.717 55.674 56.400 -0.014 0.000 0.841 460 E CB 0.759 30.445 29.700 -0.022 0.000 1.109 460 E HN 0.418 nan 8.360 nan 0.000 0.394 461 E N 2.960 123.136 120.200 -0.040 0.000 2.585 461 E HA -0.050 4.300 4.350 0.000 0.000 0.252 461 E C -1.681 174.877 176.600 -0.069 0.000 0.981 461 E CA -0.823 55.551 56.400 -0.042 0.000 0.943 461 E CB 0.362 30.041 29.700 -0.034 0.000 0.923 461 E HN 0.237 nan 8.360 nan 0.000 0.486 462 P HA -0.114 nan 4.420 nan 0.000 0.215 462 P C 1.487 178.754 177.300 -0.055 0.000 1.157 462 P CA 0.924 63.987 63.100 -0.063 0.000 0.869 462 P CB 0.065 31.743 31.700 -0.036 0.000 0.781 463 S N 0.141 115.820 115.700 -0.034 0.000 2.425 463 S HA -0.250 4.220 4.470 0.000 0.000 0.256 463 S C 2.056 176.638 174.600 -0.030 0.000 1.101 463 S CA 2.239 60.424 58.200 -0.025 0.000 1.188 463 S CB -2.094 61.096 63.200 -0.018 0.000 1.085 463 S HN -0.044 nan 8.310 nan 0.000 0.439 464 V N 1.402 121.294 119.914 -0.037 0.000 2.270 464 V HA -0.120 4.000 4.120 0.000 0.000 0.245 464 V C 2.671 178.741 176.094 -0.041 0.000 1.043 464 V CA 1.731 64.011 62.300 -0.032 0.000 1.014 464 V CB -0.730 31.078 31.823 -0.025 0.000 0.645 464 V HN 0.479 nan 8.190 nan 0.000 0.447 465 V N 0.105 119.959 119.914 -0.100 0.000 2.332 465 V HA -0.284 3.837 4.120 0.000 0.000 0.248 465 V C 2.660 178.729 176.094 -0.042 0.000 1.055 465 V CA 2.143 64.355 62.300 -0.147 0.000 1.038 465 V CB -0.998 30.529 31.823 -0.493 0.000 0.651 465 V HN 0.576 nan 8.190 nan 0.000 0.450 466 A N 0.550 123.343 122.820 -0.046 0.000 1.858 466 A HA -0.316 4.004 4.320 0.000 0.000 0.216 466 A C 2.049 179.638 177.584 0.009 0.000 1.190 466 A CA 2.368 54.400 52.037 -0.009 0.000 0.617 466 A CB -1.013 17.980 19.000 -0.011 0.000 0.827 466 A HN 0.689 nan 8.150 nan 0.000 0.443 467 N N -0.286 118.413 118.700 -0.002 0.000 2.091 467 N HA -0.219 4.521 4.740 0.000 0.000 0.193 467 N C 1.755 177.266 175.510 0.002 0.000 1.021 467 N CA 3.209 56.259 53.050 0.000 0.000 0.862 467 N CB -0.493 37.989 38.487 -0.009 0.000 1.018 467 N HN 0.523 nan 8.380 nan 0.000 0.429 468 T N -2.329 112.217 114.554 -0.013 0.000 2.896 468 T HA 0.009 4.359 4.350 0.000 0.000 0.263 468 T C 1.921 176.643 174.700 0.037 0.000 1.050 468 T CA 1.194 63.265 62.100 -0.048 0.000 1.140 468 T CB -0.704 68.029 68.868 -0.226 0.000 0.877 468 T HN 0.017 nan 8.240 nan 0.000 0.457 469 V N 1.961 121.923 119.914 0.080 0.000 2.332 469 V HA -0.144 3.976 4.120 0.000 0.000 0.248 469 V C 2.871 179.045 176.094 0.134 0.000 1.055 469 V CA 1.903 64.273 62.300 0.116 0.000 1.038 469 V CB -0.597 31.284 31.823 0.096 0.000 0.651 469 V HN 0.526 nan 8.190 nan 0.000 0.450 470 K N 0.306 120.755 120.400 0.082 0.000 2.147 470 K HA -0.116 4.204 4.320 0.000 0.000 0.205 470 K C 2.137 178.778 176.600 0.067 0.000 1.049 470 K CA 1.437 57.764 56.287 0.066 0.000 0.936 470 K CB -0.589 31.933 32.500 0.038 0.000 0.722 470 K HN 0.578 nan 8.250 nan 0.000 0.446 471 G N 0.949 109.787 108.800 0.063 0.000 2.625 471 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 471 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 471 G C 0.756 175.679 174.900 0.037 0.000 1.132 471 G CA 0.633 45.755 45.100 0.037 0.000 0.782 471 G HN 0.347 nan 8.290 nan 0.000 0.538 472 G N -1.061 107.809 108.800 0.118 0.000 2.574 472 G HA2 0.526 4.486 3.960 0.000 0.000 0.248 472 G HA3 0.526 4.486 3.960 0.000 0.000 0.248 472 G C -0.982 173.957 174.900 0.065 0.000 1.422 472 G CA -0.446 44.697 45.100 0.071 0.000 1.051 472 G HN 0.139 nan 8.290 nan 0.000 0.560 473 D N -2.159 118.279 120.400 0.064 0.000 2.583 473 D HA 0.481 5.121 4.640 0.000 0.000 0.248 473 D C 0.710 177.064 176.300 0.089 0.000 1.209 473 D CA 0.585 54.617 54.000 0.055 0.000 0.848 473 D CB 2.047 42.850 40.800 0.004 0.000 1.431 473 D HN 0.902 nan 8.370 nan 0.000 0.436 474 G N 1.498 110.340 108.800 0.069 0.000 2.596 474 G HA2 -0.320 3.640 3.960 0.000 0.000 0.295 474 G HA3 -0.320 3.640 3.960 0.000 0.000 0.295 474 G C 0.359 175.318 174.900 0.098 0.000 1.240 474 G CA 0.071 45.214 45.100 0.071 0.000 0.985 474 G HN 0.568 nan 8.290 nan 0.000 0.555 475 N N 0.498 119.259 118.700 0.102 0.000 2.346 475 N HA 0.153 4.893 4.740 0.000 0.000 0.225 475 N C -0.019 175.587 175.510 0.160 0.000 1.144 475 N CA 0.079 53.193 53.050 0.106 0.000 0.837 475 N CB 0.070 38.601 38.487 0.072 0.000 1.069 475 N HN 0.452 nan 8.380 nan 0.000 0.487 476 Y N 1.172 121.504 120.300 0.052 0.000 2.442 476 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 476 Y C 0.827 176.791 175.900 0.107 0.000 1.129 476 Y CA -0.061 58.085 58.100 0.076 0.000 1.365 476 Y CB 0.302 38.801 38.460 0.065 0.000 1.233 476 Y HN 0.126 nan 8.280 nan 0.000 0.529 477 G N 3.995 112.622 108.800 -0.288 0.000 2.682 477 G HA2 0.276 4.236 3.960 0.000 0.000 0.303 477 G HA3 0.276 4.236 3.960 0.000 0.000 0.303 477 G C -2.436 172.364 174.900 -0.165 0.000 1.341 477 G CA -0.910 44.074 45.100 -0.194 0.000 0.784 477 G HN 0.535 nan 8.290 nan 0.000 0.497 478 Y N 1.334 121.516 120.300 -0.196 0.000 2.331 478 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 478 Y C -0.220 175.527 175.900 -0.254 0.000 0.992 478 Y CA -1.369 56.517 58.100 -0.356 0.000 1.121 478 Y CB 1.614 39.865 38.460 -0.348 0.000 1.184 478 Y HN 0.466 nan 8.280 nan 0.000 0.469 479 N N 4.642 122.921 118.700 -0.702 0.000 2.439 479 N HA 0.263 5.003 4.740 0.000 0.000 0.249 479 N C 0.309 175.293 175.510 -0.876 0.000 1.003 479 N CA 0.380 53.097 53.050 -0.554 0.000 0.942 479 N CB 1.457 39.734 38.487 -0.349 0.000 1.115 479 N HN 0.850 nan 8.380 nan 0.000 0.505 480 A N 3.884 126.375 122.820 -0.548 0.000 1.969 480 A HA -0.009 4.311 4.320 0.000 0.000 0.218 480 A C 2.001 179.433 177.584 -0.255 0.000 1.169 480 A CA 1.617 53.437 52.037 -0.361 0.000 0.635 480 A CB -0.756 18.233 19.000 -0.018 0.000 0.810 480 A HN 0.752 nan 8.150 nan 0.000 0.445 481 A N -0.566 122.126 122.820 -0.214 0.000 1.969 481 A HA -0.036 4.284 4.320 0.000 0.000 0.218 481 A C 2.211 179.704 177.584 -0.151 0.000 1.169 481 A CA 2.296 54.249 52.037 -0.140 0.000 0.635 481 A CB -0.721 18.214 19.000 -0.108 0.000 0.810 481 A HN 0.846 nan 8.150 nan 0.000 0.445 482 T N -4.390 110.030 114.554 -0.224 0.000 3.040 482 T HA 0.249 4.599 4.350 0.000 0.000 0.266 482 T C 0.281 174.844 174.700 -0.228 0.000 1.005 482 T CA 0.711 62.701 62.100 -0.184 0.000 0.906 482 T CB -0.178 68.599 68.868 -0.151 0.000 1.082 482 T HN 0.571 nan 8.240 nan 0.000 0.531 483 E N 0.272 120.237 120.200 -0.390 0.000 3.170 483 E HA -0.189 4.161 4.350 0.000 0.000 0.284 483 E C -0.615 175.762 176.600 -0.371 0.000 0.967 483 E CA 0.859 57.025 56.400 -0.390 0.000 0.919 483 E CB -2.120 27.543 29.700 -0.062 0.000 1.469 483 E HN 0.749 nan 8.360 nan 0.000 0.444 484 E N -0.336 119.599 120.200 -0.442 0.000 2.202 484 E HA 0.498 4.848 4.350 0.000 0.000 0.272 484 E C -0.565 175.807 176.600 -0.379 0.000 0.951 484 E CA -0.664 55.571 56.400 -0.275 0.000 0.813 484 E CB 0.909 30.544 29.700 -0.109 0.000 1.151 484 E HN 0.059 nan 8.360 nan 0.000 0.398 485 Y N 0.475 120.767 120.300 -0.014 0.000 2.316 485 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 485 Y C 1.070 176.965 175.900 -0.009 0.000 1.267 485 Y CA 0.262 58.316 58.100 -0.077 0.000 1.311 485 Y CB 1.619 40.063 38.460 -0.026 0.000 1.267 485 Y HN 0.657 nan 8.280 nan 0.000 0.516 486 G N 0.598 109.465 108.800 0.112 0.000 2.336 486 G HA2 -0.021 3.939 3.960 0.000 0.000 0.286 486 G HA3 -0.021 3.939 3.960 0.000 0.000 0.286 486 G C -1.897 173.137 174.900 0.223 0.000 1.269 486 G CA -1.163 44.079 45.100 0.238 0.000 0.873 486 G HN 0.559 nan 8.290 nan 0.000 0.494 487 N N 1.190 120.002 118.700 0.187 0.000 2.406 487 N HA 0.131 4.871 4.740 0.000 0.000 0.251 487 N C 1.709 177.259 175.510 0.067 0.000 1.069 487 N CA -0.576 52.562 53.050 0.147 0.000 0.947 487 N CB 0.719 39.277 38.487 0.118 0.000 1.111 487 N HN 0.404 nan 8.380 nan 0.000 0.497 488 M N 3.469 123.095 119.600 0.044 0.000 2.195 488 M HA -0.183 4.297 4.480 0.000 0.000 0.260 488 M C 1.691 177.997 176.300 0.010 0.000 1.066 488 M CA 1.304 56.608 55.300 0.006 0.000 1.089 488 M CB -0.571 32.028 32.600 -0.000 0.000 1.377 488 M HN 0.582 nan 8.290 nan 0.000 0.411 489 I N 0.405 120.990 120.570 0.025 0.000 2.286 489 I HA -0.261 3.909 4.170 0.000 0.000 0.245 489 I C 1.982 178.108 176.117 0.016 0.000 1.104 489 I CA 1.103 62.414 61.300 0.019 0.000 1.397 489 I CB -0.380 37.635 38.000 0.025 0.000 1.072 489 I HN 0.214 nan 8.210 nan 0.000 0.417 490 D N 0.630 121.044 120.400 0.023 0.000 2.144 490 D HA -0.164 4.477 4.640 0.000 0.000 0.199 490 D C 2.126 178.431 176.300 0.009 0.000 0.984 490 D CA 1.431 55.443 54.000 0.019 0.000 0.834 490 D CB -0.215 40.603 40.800 0.030 0.000 0.955 490 D HN 0.355 nan 8.370 nan 0.000 0.465 491 M N -0.401 119.200 119.600 0.003 0.000 2.686 491 M HA 0.101 4.581 4.480 0.000 0.000 0.246 491 M C 1.078 177.366 176.300 -0.021 0.000 1.096 491 M CA 0.648 55.939 55.300 -0.016 0.000 1.076 491 M CB 0.134 32.713 32.600 -0.035 0.000 1.504 491 M HN 0.019 nan 8.290 nan 0.000 0.524 492 G N 1.856 110.649 108.800 -0.011 0.000 2.221 492 G HA2 -0.210 3.750 3.960 0.000 0.000 0.265 492 G HA3 -0.210 3.750 3.960 0.000 0.000 0.265 492 G C -0.160 174.729 174.900 -0.018 0.000 1.041 492 G CA -0.270 44.823 45.100 -0.011 0.000 0.807 492 G HN 0.413 nan 8.290 nan 0.000 0.502 493 I N 0.997 121.554 120.570 -0.021 0.000 2.442 493 I HA 0.470 4.640 4.170 0.000 0.000 0.279 493 I C 0.138 176.248 176.117 -0.011 0.000 1.081 493 I CA -1.157 60.128 61.300 -0.025 0.000 1.197 493 I CB 0.123 38.096 38.000 -0.046 0.000 1.394 493 I HN 0.262 nan 8.210 nan 0.000 0.488 494 L N 2.416 123.637 121.223 -0.004 0.000 2.410 494 L HA 0.715 5.055 4.340 0.000 0.000 0.270 494 L C -0.605 176.269 176.870 0.006 0.000 0.983 494 L CA -0.613 54.230 54.840 0.004 0.000 0.822 494 L CB 1.699 43.763 42.059 0.008 0.000 1.285 494 L HN 0.025 nan 8.230 nan 0.000 0.409 495 D N 2.640 123.045 120.400 0.009 0.000 2.255 495 D HA 0.409 5.049 4.640 0.000 0.000 0.249 495 D C -2.401 173.908 176.300 0.015 0.000 1.078 495 D CA -1.246 52.761 54.000 0.011 0.000 0.896 495 D CB 1.361 42.168 40.800 0.012 0.000 1.194 495 D HN 0.405 nan 8.370 nan 0.000 0.429 496 P HA 0.016 nan 4.420 nan 0.000 0.268 496 P C 0.755 178.068 177.300 0.022 0.000 1.208 496 P CA 0.076 63.189 63.100 0.022 0.000 0.777 496 P CB 0.589 32.305 31.700 0.026 0.000 0.875 497 T N 0.704 115.272 114.554 0.022 0.000 2.812 497 T HA -0.128 4.222 4.350 0.000 0.000 0.264 497 T C 1.639 176.354 174.700 0.024 0.000 1.042 497 T CA 1.103 63.216 62.100 0.022 0.000 1.140 497 T CB -0.350 68.529 68.868 0.019 0.000 0.870 497 T HN 0.428 nan 8.240 nan 0.000 0.445 498 K N 1.074 121.490 120.400 0.027 0.000 2.015 498 K HA -0.205 4.115 4.320 0.000 0.000 0.220 498 K C 2.366 178.989 176.600 0.038 0.000 1.055 498 K CA 2.116 58.423 56.287 0.033 0.000 0.951 498 K CB -0.783 31.740 32.500 0.039 0.000 0.725 498 K HN 0.256 nan 8.250 nan 0.000 0.449 499 V N -0.113 119.822 119.914 0.035 0.000 2.343 499 V HA -0.231 3.889 4.120 0.000 0.000 0.247 499 V C 1.741 177.858 176.094 0.038 0.000 1.051 499 V CA 2.612 64.933 62.300 0.035 0.000 1.036 499 V CB -0.831 31.003 31.823 0.018 0.000 0.654 499 V HN 0.487 nan 8.190 nan 0.000 0.451 500 T N 0.563 115.135 114.554 0.030 0.000 2.777 500 T HA -0.135 4.215 4.350 0.000 0.000 0.266 500 T C 1.945 176.663 174.700 0.031 0.000 1.040 500 T CA 1.977 64.094 62.100 0.029 0.000 1.141 500 T CB -0.358 68.524 68.868 0.023 0.000 0.868 500 T HN 0.683 nan 8.240 nan 0.000 0.444 501 R N 1.079 121.594 120.500 0.026 0.000 2.061 501 R HA -0.073 4.267 4.340 0.000 0.000 0.230 501 R C 2.541 178.853 176.300 0.019 0.000 1.140 501 R CA 1.805 57.914 56.100 0.015 0.000 0.940 501 R CB -0.558 29.745 30.300 0.006 0.000 0.839 501 R HN 0.201 nan 8.270 nan 0.000 0.429 502 S N 0.959 116.687 115.700 0.046 0.000 2.368 502 S HA -0.244 4.227 4.470 0.000 0.000 0.226 502 S C 2.104 176.815 174.600 0.186 0.000 1.044 502 S CA 1.524 59.790 58.200 0.109 0.000 1.062 502 S CB -0.536 62.771 63.200 0.179 0.000 0.931 502 S HN 0.614 nan 8.310 nan 0.000 0.440 503 A N 1.451 124.352 122.820 0.135 0.000 1.884 503 A HA -0.147 4.173 4.320 0.000 0.000 0.219 503 A C 2.158 179.802 177.584 0.101 0.000 1.197 503 A CA 1.658 53.766 52.037 0.118 0.000 0.637 503 A CB -0.962 18.077 19.000 0.065 0.000 0.827 503 A HN 0.471 nan 8.150 nan 0.000 0.450 504 L N -1.108 120.149 121.223 0.057 0.000 2.042 504 L HA -0.265 4.075 4.340 0.000 0.000 0.210 504 L C 2.895 179.776 176.870 0.019 0.000 1.076 504 L CA 2.050 56.910 54.840 0.033 0.000 0.749 504 L CB -0.413 41.655 42.059 0.015 0.000 0.893 504 L HN 0.570 nan 8.230 nan 0.000 0.432 505 Q N -1.663 118.124 119.800 -0.020 0.000 2.062 505 Q HA -0.198 4.143 4.340 0.000 0.000 0.196 505 Q C 2.075 178.018 176.000 -0.095 0.000 0.967 505 Q CA 1.485 57.226 55.803 -0.105 0.000 0.832 505 Q CB -0.107 28.507 28.738 -0.207 0.000 0.899 505 Q HN 0.431 nan 8.270 nan 0.000 0.442 506 Y N 0.410 120.713 120.300 0.006 0.000 2.145 506 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 506 Y C 2.404 178.307 175.900 0.006 0.000 1.145 506 Y CA 1.119 59.223 58.100 0.005 0.000 1.148 506 Y CB -0.777 37.685 38.460 0.004 0.000 0.981 506 Y HN 0.146 nan 8.280 nan 0.000 0.507 507 A N 0.129 123.054 122.820 0.175 0.000 1.927 507 A HA -0.261 4.059 4.320 0.000 0.000 0.220 507 A C 2.470 180.095 177.584 0.069 0.000 1.185 507 A CA 2.404 54.499 52.037 0.096 0.000 0.639 507 A CB -1.346 17.694 19.000 0.066 0.000 0.820 507 A HN 0.437 nan 8.150 nan 0.000 0.451 508 A N -0.663 122.186 122.820 0.048 0.000 1.898 508 A HA -0.044 4.276 4.320 0.000 0.000 0.216 508 A C 2.480 180.080 177.584 0.026 0.000 1.181 508 A CA 2.193 54.244 52.037 0.025 0.000 0.620 508 A CB -1.008 17.994 19.000 0.004 0.000 0.819 508 A HN 0.818 nan 8.150 nan 0.000 0.442 509 S N -0.467 115.251 115.700 0.030 0.000 2.363 509 S HA -0.180 4.290 4.470 0.000 0.000 0.218 509 S C 1.936 176.568 174.600 0.053 0.000 1.035 509 S CA 2.001 60.222 58.200 0.035 0.000 1.043 509 S CB -1.014 62.214 63.200 0.046 0.000 0.986 509 S HN 0.619 nan 8.310 nan 0.000 0.423 510 V N 2.304 122.264 119.914 0.078 0.000 2.317 510 V HA -0.185 3.935 4.120 0.000 0.000 0.251 510 V C 2.866 178.987 176.094 0.045 0.000 1.065 510 V CA 2.411 64.748 62.300 0.062 0.000 1.049 510 V CB -1.463 30.400 31.823 0.066 0.000 0.651 510 V HN 0.700 nan 8.190 nan 0.000 0.450 511 A N -0.328 122.517 122.820 0.041 0.000 1.908 511 A HA -0.092 4.228 4.320 0.000 0.000 0.218 511 A C 2.365 179.965 177.584 0.027 0.000 1.181 511 A CA 2.113 54.169 52.037 0.031 0.000 0.627 511 A CB -1.396 17.620 19.000 0.028 0.000 0.818 511 A HN 0.647 nan 8.150 nan 0.000 0.445 512 G N -0.388 108.427 108.800 0.025 0.000 2.414 512 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 512 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 512 G C 1.380 176.294 174.900 0.024 0.000 1.188 512 G CA 1.062 46.174 45.100 0.021 0.000 0.783 512 G HN 0.327 nan 8.290 nan 0.000 0.537 513 L N 0.494 121.734 121.223 0.028 0.000 2.064 513 L HA -0.155 4.185 4.340 0.000 0.000 0.216 513 L C 3.015 179.903 176.870 0.031 0.000 1.077 513 L CA 1.712 56.571 54.840 0.031 0.000 0.766 513 L CB -0.499 41.582 42.059 0.036 0.000 0.890 513 L HN 0.281 nan 8.230 nan 0.000 0.435 514 M N -2.107 117.511 119.600 0.030 0.000 2.236 514 M HA -0.137 4.343 4.480 0.000 0.000 0.266 514 M C 2.162 178.478 176.300 0.026 0.000 1.070 514 M CA 1.360 56.677 55.300 0.029 0.000 1.137 514 M CB -0.283 32.334 32.600 0.028 0.000 1.378 514 M HN 0.150 nan 8.290 nan 0.000 0.426 515 I N 0.268 120.852 120.570 0.023 0.000 2.614 515 I HA -0.194 3.976 4.170 0.000 0.000 0.258 515 I C 2.067 178.197 176.117 0.022 0.000 1.189 515 I CA 1.284 62.596 61.300 0.020 0.000 1.462 515 I CB -0.427 37.583 38.000 0.017 0.000 1.092 515 I HN 0.365 nan 8.210 nan 0.000 0.442 516 T N -3.935 110.634 114.554 0.025 0.000 3.105 516 T HA 0.148 4.498 4.350 0.000 0.000 0.253 516 T C 0.740 175.460 174.700 0.033 0.000 1.047 516 T CA -0.222 61.894 62.100 0.026 0.000 0.944 516 T CB -0.489 68.394 68.868 0.024 0.000 1.016 516 T HN -0.019 nan 8.240 nan 0.000 0.544 517 T N 2.946 117.521 114.554 0.035 0.000 2.794 517 T HA 0.216 4.566 4.350 0.000 0.000 0.296 517 T C 0.678 175.410 174.700 0.053 0.000 0.949 517 T CA -0.303 61.823 62.100 0.043 0.000 1.101 517 T CB 1.069 69.961 68.868 0.041 0.000 0.905 517 T HN 0.145 nan 8.240 nan 0.000 0.516 518 E N 0.729 120.972 120.200 0.072 0.000 2.511 518 E HA 0.179 4.529 4.350 0.000 0.000 0.209 518 E C 0.118 176.819 176.600 0.167 0.000 0.986 518 E CA 0.074 56.539 56.400 0.108 0.000 0.974 518 E CB 0.647 30.411 29.700 0.107 0.000 1.030 518 E HN 0.568 nan 8.360 nan 0.000 0.490 519 C N 0.546 119.910 119.300 0.107 0.000 3.006 519 C HA 0.634 5.094 4.460 0.000 0.000 0.359 519 C C -1.522 173.465 174.990 -0.005 0.000 1.103 519 C CA -0.624 58.419 59.018 0.041 0.000 1.286 519 C CB 0.340 28.157 27.740 0.129 0.000 1.694 519 C HN 0.104 nan 8.230 nan 0.000 0.511 520 M N 5.068 124.638 119.600 -0.049 0.000 2.393 520 M HA 0.645 5.125 4.480 0.000 0.000 0.299 520 M C -1.155 175.200 176.300 0.091 0.000 1.103 520 M CA -0.625 54.721 55.300 0.077 0.000 0.910 520 M CB 2.205 34.949 32.600 0.241 0.000 1.659 520 M HN 0.397 nan 8.290 nan 0.000 0.445 521 V N 1.350 121.280 119.914 0.028 0.000 2.577 521 V HA 0.774 4.894 4.120 0.000 0.000 0.303 521 V C -0.470 175.557 176.094 -0.112 0.000 1.042 521 V CA -0.331 61.950 62.300 -0.031 0.000 0.872 521 V CB 2.144 33.947 31.823 -0.033 0.000 0.998 521 V HN 0.966 nan 8.190 nan 0.000 0.423 522 T N 2.363 116.802 114.554 -0.191 0.000 2.792 522 T HA 0.420 4.770 4.350 0.000 0.000 0.303 522 T C -1.230 173.350 174.700 -0.200 0.000 1.310 522 T CA -0.551 61.387 62.100 -0.270 0.000 1.007 522 T CB 1.837 70.371 68.868 -0.557 0.000 1.335 522 T HN 0.651 nan 8.240 nan 0.000 0.504 523 D N 1.415 121.716 120.400 -0.165 0.000 2.382 523 D HA 0.317 4.957 4.640 0.000 0.000 0.240 523 D C 0.203 176.440 176.300 -0.105 0.000 1.146 523 D CA 0.035 53.970 54.000 -0.108 0.000 0.897 523 D CB 0.403 41.154 40.800 -0.082 0.000 1.197 523 D HN 0.378 nan 8.370 nan 0.000 0.432 524 L N 3.173 124.362 121.223 -0.057 0.000 2.499 524 L HA 0.159 4.499 4.340 0.000 0.000 0.273 524 L C -1.287 175.564 176.870 -0.032 0.000 1.195 524 L CA -1.536 53.285 54.840 -0.031 0.000 0.882 524 L CB -0.113 41.938 42.059 -0.012 0.000 1.133 524 L HN 0.390 nan 8.230 nan 0.000 0.483 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 525 P CB 0.000 31.705 31.700 0.009 0.000 0.726