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 1kp8_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL 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 QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 A N 1.720 124.540 122.820 -0.000 0.000 2.520 3 A HA 0.543 4.865 4.320 0.003 0.000 0.235 3 A C 0.226 177.812 177.584 0.003 0.000 1.065 3 A CA 0.419 52.460 52.037 0.007 0.000 0.764 3 A CB 0.025 19.032 19.000 0.012 0.000 1.002 3 A HN 0.647 nan 8.150 nan 0.000 0.502 4 K N 0.900 121.308 120.400 0.013 0.000 2.281 4 K HA 0.450 4.772 4.320 0.003 0.000 0.242 4 K C -1.293 175.335 176.600 0.047 0.000 0.971 4 K CA -0.717 55.577 56.287 0.012 0.000 0.834 4 K CB 1.662 34.167 32.500 0.009 0.000 1.181 4 K HN 0.724 nan 8.250 nan 0.000 0.435 5 D N 1.127 121.568 120.400 0.068 0.000 2.256 5 D HA 0.356 4.998 4.640 0.003 0.000 0.240 5 D C -1.233 175.234 176.300 0.279 0.000 1.062 5 D CA -0.542 53.570 54.000 0.187 0.000 0.832 5 D CB 1.276 42.230 40.800 0.258 0.000 1.135 5 D HN 0.057 nan 8.370 nan 0.000 0.484 6 V N 4.342 124.368 119.914 0.186 0.000 2.487 6 V HA 0.444 4.566 4.120 0.003 0.000 0.298 6 V C 0.100 176.130 176.094 -0.107 0.000 1.028 6 V CA -0.796 61.529 62.300 0.042 0.000 0.860 6 V CB 1.735 33.539 31.823 -0.031 0.000 0.991 6 V HN 0.364 nan 8.190 nan 0.000 0.427 7 K N 3.939 124.151 120.400 -0.314 0.000 2.316 7 K HA 0.773 5.095 4.320 0.003 0.000 0.251 7 K C -1.528 174.786 176.600 -0.477 0.000 0.934 7 K CA -0.453 55.599 56.287 -0.392 0.000 0.802 7 K CB 2.407 34.470 32.500 -0.728 0.000 1.171 7 K HN 0.468 nan 8.250 nan 0.000 0.426 8 F N -0.052 119.839 119.950 -0.099 0.000 2.579 8 F HA 0.421 4.950 4.527 0.003 0.000 0.324 8 F C 1.289 177.053 175.800 -0.061 0.000 1.058 8 F CA -0.174 57.792 58.000 -0.055 0.000 0.944 8 F CB 1.665 40.643 39.000 -0.035 0.000 1.245 8 F HN 0.809 nan 8.300 nan 0.000 0.477 9 G N 1.793 110.691 108.800 0.164 0.000 2.660 9 G HA2 -0.465 3.497 3.960 0.003 0.000 0.338 9 G HA3 -0.465 3.497 3.960 0.003 0.000 0.338 9 G C 1.314 176.230 174.900 0.028 0.000 1.336 9 G CA 0.909 46.056 45.100 0.078 0.000 0.990 9 G HN 0.851 nan 8.290 nan 0.000 0.537 10 N N 0.813 119.524 118.700 0.018 0.000 2.091 10 N HA -0.180 4.562 4.740 0.003 0.000 0.193 10 N C 1.692 177.189 175.510 -0.022 0.000 1.021 10 N CA 2.415 55.464 53.050 -0.001 0.000 0.862 10 N CB -0.422 38.064 38.487 -0.002 0.000 1.018 10 N HN 0.563 nan 8.380 nan 0.000 0.429 11 D N 0.388 120.770 120.400 -0.030 0.000 2.123 11 D HA -0.099 4.543 4.640 0.003 0.000 0.196 11 D C 1.764 177.980 176.300 -0.140 0.000 0.992 11 D CA 1.265 55.218 54.000 -0.080 0.000 0.833 11 D CB -0.327 40.422 40.800 -0.085 0.000 0.954 11 D HN 0.451 nan 8.370 nan 0.000 0.455 12 A N 0.632 123.374 122.820 -0.130 0.000 1.970 12 A HA 0.090 4.412 4.320 0.003 0.000 0.216 12 A C 2.344 179.892 177.584 -0.059 0.000 1.170 12 A CA 1.710 53.657 52.037 -0.150 0.000 0.645 12 A CB -0.826 18.104 19.000 -0.117 0.000 0.816 12 A HN 0.282 nan 8.150 nan 0.000 0.447 13 G N 0.279 109.060 108.800 -0.032 0.000 2.446 13 G HA2 -0.192 3.770 3.960 0.003 0.000 0.217 13 G HA3 -0.192 3.770 3.960 0.003 0.000 0.217 13 G C 1.667 176.562 174.900 -0.008 0.000 1.168 13 G CA 2.127 47.221 45.100 -0.010 0.000 0.771 13 G HN 0.991 nan 8.290 nan 0.000 0.551 14 V N -1.004 118.899 119.914 -0.018 0.000 2.407 14 V HA -0.105 4.017 4.120 0.003 0.000 0.248 14 V C 2.543 178.637 176.094 -0.001 0.000 1.055 14 V CA 2.210 64.504 62.300 -0.010 0.000 1.049 14 V CB -0.542 31.272 31.823 -0.016 0.000 0.662 14 V HN 0.084 nan 8.190 nan 0.000 0.455 15 K N 0.147 120.542 120.400 -0.008 0.000 2.002 15 K HA -0.027 4.295 4.320 0.003 0.000 0.209 15 K C 2.274 178.907 176.600 0.054 0.000 1.048 15 K CA 2.228 58.535 56.287 0.033 0.000 0.930 15 K CB -0.667 31.862 32.500 0.047 0.000 0.714 15 K HN 0.537 nan 8.250 nan 0.000 0.438 16 M N 0.274 119.902 119.600 0.047 0.000 2.086 16 M HA -0.187 4.295 4.480 0.003 0.000 0.261 16 M C 2.225 178.543 176.300 0.029 0.000 1.067 16 M CA 1.144 56.471 55.300 0.045 0.000 1.116 16 M CB -0.361 32.261 32.600 0.037 0.000 1.348 16 M HN 0.030 nan 8.290 nan 0.000 0.407 17 L N 0.580 121.815 121.223 0.020 0.000 2.042 17 L HA -0.213 4.129 4.340 0.003 0.000 0.210 17 L C 2.477 179.357 176.870 0.016 0.000 1.076 17 L CA 1.953 56.802 54.840 0.015 0.000 0.749 17 L CB -0.715 41.350 42.059 0.010 0.000 0.893 17 L HN 0.160 nan 8.230 nan 0.000 0.432 18 R N -0.148 120.363 120.500 0.018 0.000 2.091 18 R HA -0.075 4.267 4.340 0.003 0.000 0.238 18 R C 2.195 178.507 176.300 0.019 0.000 1.136 18 R CA 1.809 57.920 56.100 0.018 0.000 0.959 18 R CB -1.379 28.933 30.300 0.021 0.000 0.856 18 R HN 0.444 nan 8.270 nan 0.000 0.437 19 G N -0.038 108.778 108.800 0.025 0.000 2.421 19 G HA2 -0.242 3.720 3.960 0.003 0.000 0.216 19 G HA3 -0.242 3.720 3.960 0.003 0.000 0.216 19 G C 1.484 176.392 174.900 0.014 0.000 1.171 19 G CA 1.070 46.183 45.100 0.022 0.000 0.775 19 G HN 0.367 nan 8.290 nan 0.000 0.543 20 V N 0.604 120.527 119.914 0.015 0.000 2.427 20 V HA -0.128 3.994 4.120 0.003 0.000 0.248 20 V C 2.248 178.347 176.094 0.009 0.000 1.051 20 V CA 2.409 64.716 62.300 0.011 0.000 1.048 20 V CB -0.545 31.286 31.823 0.013 0.000 0.666 20 V HN 0.237 nan 8.190 nan 0.000 0.456 21 N N 0.678 119.384 118.700 0.009 0.000 2.166 21 N HA -0.108 4.634 4.740 0.003 0.000 0.186 21 N C 1.810 177.323 175.510 0.005 0.000 1.019 21 N CA 1.826 54.880 53.050 0.007 0.000 0.856 21 N CB -0.553 37.938 38.487 0.007 0.000 0.993 21 N HN 0.510 nan 8.380 nan 0.000 0.426 22 V N 1.607 121.524 119.914 0.005 0.000 2.307 22 V HA -0.161 3.961 4.120 0.003 0.000 0.245 22 V C 2.409 178.503 176.094 -0.000 0.000 1.045 22 V CA 1.119 63.420 62.300 0.002 0.000 1.024 22 V CB -0.518 31.307 31.823 0.003 0.000 0.651 22 V HN 0.236 nan 8.190 nan 0.000 0.449 23 L N 0.206 121.429 121.223 -0.000 0.000 2.056 23 L HA -0.091 4.251 4.340 0.003 0.000 0.207 23 L C 2.461 179.329 176.870 -0.002 0.000 1.078 23 L CA 1.960 56.798 54.840 -0.003 0.000 0.749 23 L CB -0.515 41.541 42.059 -0.004 0.000 0.901 23 L HN 0.260 nan 8.230 nan 0.000 0.433 24 A N -0.475 122.345 122.820 0.001 0.000 1.898 24 A HA -0.213 4.109 4.320 0.003 0.000 0.216 24 A C 1.894 179.478 177.584 0.000 0.000 1.181 24 A CA 1.828 53.866 52.037 0.001 0.000 0.620 24 A CB -0.710 18.292 19.000 0.004 0.000 0.819 24 A HN 0.528 nan 8.150 nan 0.000 0.442 25 D N 0.137 120.537 120.400 0.000 0.000 2.144 25 D HA -0.023 4.619 4.640 0.003 0.000 0.199 25 D C 2.166 178.465 176.300 -0.002 0.000 0.984 25 D CA 1.423 55.422 54.000 -0.001 0.000 0.834 25 D CB -0.356 40.444 40.800 -0.000 0.000 0.955 25 D HN 0.432 nan 8.370 nan 0.000 0.465 26 A N 0.410 123.228 122.820 -0.004 0.000 1.897 26 A HA -0.085 4.237 4.320 0.003 0.000 0.215 26 A C 2.490 180.070 177.584 -0.006 0.000 1.181 26 A CA 0.950 52.984 52.037 -0.005 0.000 0.620 26 A CB -0.597 18.399 19.000 -0.007 0.000 0.821 26 A HN 0.134 nan 8.150 nan 0.000 0.443 27 V N 1.334 121.245 119.914 -0.006 0.000 2.323 27 V HA -0.242 3.880 4.120 0.003 0.000 0.244 27 V C 2.516 178.607 176.094 -0.005 0.000 1.041 27 V CA 2.225 64.521 62.300 -0.007 0.000 1.025 27 V CB -0.698 31.121 31.823 -0.007 0.000 0.656 27 V HN 0.849 nan 8.190 nan 0.000 0.451 28 K N 1.451 121.850 120.400 -0.003 0.000 2.442 28 K HA -0.105 4.217 4.320 0.003 0.000 0.198 28 K C 1.756 178.355 176.600 -0.002 0.000 1.044 28 K CA 1.679 57.965 56.287 -0.001 0.000 0.948 28 K CB -0.593 31.907 32.500 0.001 0.000 0.762 28 K HN 0.498 nan 8.250 nan 0.000 0.472 29 V N -0.319 119.593 119.914 -0.003 0.000 2.970 29 V HA -0.119 4.003 4.120 0.003 0.000 0.260 29 V C 2.120 178.212 176.094 -0.003 0.000 1.100 29 V CA 1.625 63.923 62.300 -0.003 0.000 1.122 29 V CB -0.946 30.875 31.823 -0.003 0.000 0.721 29 V HN 0.531 nan 8.190 nan 0.000 0.483 30 T N -1.995 112.556 114.554 -0.004 0.000 3.129 30 T HA 0.239 4.591 4.350 0.003 0.000 0.251 30 T C 0.561 175.258 174.700 -0.005 0.000 1.117 30 T CA -0.074 62.023 62.100 -0.006 0.000 1.034 30 T CB -0.324 68.539 68.868 -0.008 0.000 0.968 30 T HN 0.382 nan 8.240 nan 0.000 0.526 31 L N 2.692 123.913 121.223 -0.003 0.000 2.462 31 L HA 0.528 4.870 4.340 0.003 0.000 0.272 31 L C 0.815 177.686 176.870 0.000 0.000 1.166 31 L CA 1.548 56.388 54.840 -0.001 0.000 0.880 31 L CB -0.615 41.445 42.059 0.002 0.000 1.142 31 L HN 0.674 nan 8.230 nan 0.000 0.473 32 G N 4.471 113.270 108.800 -0.001 0.000 2.796 32 G HA2 -0.180 3.782 3.960 0.003 0.000 0.571 32 G HA3 -0.180 3.782 3.960 0.003 0.000 0.571 32 G C -1.762 173.134 174.900 -0.007 0.000 1.370 32 G CA -0.329 44.770 45.100 -0.002 0.000 0.856 32 G HN 0.607 nan 8.290 nan 0.000 0.538 33 P HA -0.068 nan 4.420 nan 0.000 0.217 33 P C 0.982 178.274 177.300 -0.013 0.000 1.148 33 P CA 1.446 64.536 63.100 -0.017 0.000 0.828 33 P CB 0.064 31.746 31.700 -0.030 0.000 0.783 34 K N 0.236 120.632 120.400 -0.007 0.000 2.493 34 K HA 0.248 4.570 4.320 0.003 0.000 0.207 34 K C 1.102 177.702 176.600 -0.001 0.000 1.033 34 K CA -0.191 56.095 56.287 -0.003 0.000 1.161 34 K CB -0.022 32.481 32.500 0.005 0.000 0.873 34 K HN 0.079 nan 8.250 nan 0.000 0.491 35 G N 1.499 110.297 108.800 -0.003 0.000 2.559 35 G HA2 0.037 3.999 3.960 0.003 0.000 0.235 35 G HA3 0.037 3.999 3.960 0.003 0.000 0.235 35 G C 0.143 175.040 174.900 -0.004 0.000 1.266 35 G CA -0.337 44.761 45.100 -0.003 0.000 0.847 35 G HN 0.084 nan 8.290 nan 0.000 0.583 36 R N 0.595 121.092 120.500 -0.004 0.000 2.607 36 R HA 0.251 4.593 4.340 0.003 0.000 0.261 36 R C -0.004 176.293 176.300 -0.005 0.000 1.051 36 R CA -0.863 55.234 56.100 -0.004 0.000 1.110 36 R CB 0.608 30.906 30.300 -0.003 0.000 1.158 36 R HN 0.641 nan 8.270 nan 0.000 0.543 37 N N -0.871 117.826 118.700 -0.005 0.000 2.513 37 N HA 0.321 5.063 4.740 0.003 0.000 0.274 37 N C -0.912 174.594 175.510 -0.006 0.000 1.189 37 N CA -0.357 52.689 53.050 -0.006 0.000 0.975 37 N CB 1.163 39.646 38.487 -0.006 0.000 1.157 37 N HN 0.088 nan 8.380 nan 0.000 0.465 38 V N 1.640 121.549 119.914 -0.008 0.000 2.588 38 V HA 0.349 4.471 4.120 0.003 0.000 0.304 38 V C -0.517 175.572 176.094 -0.009 0.000 1.042 38 V CA -0.807 61.488 62.300 -0.008 0.000 0.877 38 V CB 1.898 33.715 31.823 -0.010 0.000 0.996 38 V HN 0.320 nan 8.190 nan 0.000 0.425 39 V N 6.282 126.190 119.914 -0.009 0.000 2.370 39 V HA 0.458 4.580 4.120 0.003 0.000 0.279 39 V C -0.190 175.898 176.094 -0.011 0.000 1.029 39 V CA -0.404 61.891 62.300 -0.009 0.000 0.870 39 V CB 1.370 33.188 31.823 -0.007 0.000 0.984 39 V HN 0.610 nan 8.190 nan 0.000 0.451 40 L N 3.868 125.083 121.223 -0.013 0.000 2.287 40 L HA 0.508 4.850 4.340 0.003 0.000 0.287 40 L C -0.081 176.778 176.870 -0.019 0.000 1.022 40 L CA -0.595 54.236 54.840 -0.017 0.000 0.814 40 L CB 1.529 43.578 42.059 -0.018 0.000 1.217 40 L HN 0.510 nan 8.230 nan 0.000 0.420 41 D N 3.373 123.758 120.400 -0.024 0.000 2.382 41 D HA 0.180 4.822 4.640 0.003 0.000 0.245 41 D C -0.436 175.840 176.300 -0.039 0.000 1.120 41 D CA 0.257 54.239 54.000 -0.030 0.000 0.890 41 D CB 0.939 41.718 40.800 -0.036 0.000 1.201 41 D HN 0.339 nan 8.370 nan 0.000 0.433 42 K N 0.700 121.077 120.400 -0.039 0.000 2.203 42 K HA 0.208 4.530 4.320 0.003 0.000 0.251 42 K C 1.233 177.770 176.600 -0.105 0.000 0.944 42 K CA -0.575 55.683 56.287 -0.049 0.000 0.829 42 K CB 1.592 34.086 32.500 -0.010 0.000 1.125 42 K HN 0.399 nan 8.250 nan 0.000 0.430 43 S N 1.383 116.971 115.700 -0.186 0.000 2.400 43 S HA -0.089 4.383 4.470 0.003 0.000 0.232 43 S C 0.311 174.513 174.600 -0.663 0.000 1.025 43 S CA 0.947 58.878 58.200 -0.449 0.000 0.993 43 S CB -0.202 62.675 63.200 -0.538 0.000 0.808 43 S HN 0.408 nan 8.310 nan 0.000 0.478 44 F N 0.261 120.207 119.950 -0.006 0.000 2.619 44 F HA 0.672 5.201 4.527 0.003 0.000 0.308 44 F C 0.799 176.595 175.800 -0.006 0.000 1.097 44 F CA -0.312 57.684 58.000 -0.006 0.000 0.953 44 F CB 1.452 40.448 39.000 -0.006 0.000 1.287 44 F HN 0.400 nan 8.300 nan 0.000 0.446 45 G N 0.812 109.741 108.800 0.216 0.000 2.660 45 G HA2 0.360 4.322 3.960 0.003 0.000 0.215 45 G HA3 0.360 4.322 3.960 0.003 0.000 0.215 45 G C -0.849 174.092 174.900 0.068 0.000 1.345 45 G CA -0.495 44.670 45.100 0.108 0.000 0.877 45 G HN 1.318 nan 8.290 nan 0.000 0.549 46 A N 0.753 123.599 122.820 0.043 0.000 2.351 46 A HA 0.777 5.099 4.320 0.003 0.000 0.257 46 A C -1.429 176.167 177.584 0.019 0.000 1.087 46 A CA -0.241 51.812 52.037 0.027 0.000 0.798 46 A CB -0.005 19.006 19.000 0.018 0.000 1.033 46 A HN 0.723 nan 8.150 nan 0.000 0.488 47 P HA 0.260 nan 4.420 nan 0.000 0.272 47 P C -0.312 176.989 177.300 0.001 0.000 1.240 47 P CA -0.039 63.062 63.100 0.002 0.000 0.791 47 P CB 0.394 32.093 31.700 -0.002 0.000 0.978 48 T N 1.877 116.429 114.554 -0.004 0.000 2.817 48 T HA 0.423 4.775 4.350 0.003 0.000 0.293 48 T C 0.301 174.997 174.700 -0.006 0.000 0.964 48 T CA -0.104 61.994 62.100 -0.005 0.000 1.085 48 T CB -0.151 68.713 68.868 -0.008 0.000 0.921 48 T HN 0.178 nan 8.240 nan 0.000 0.502 49 I N 3.047 123.613 120.570 -0.005 0.000 2.355 49 I HA 0.428 4.600 4.170 0.003 0.000 0.288 49 I C 0.443 176.555 176.117 -0.008 0.000 0.999 49 I CA -0.449 60.847 61.300 -0.006 0.000 1.163 49 I CB 1.605 39.602 38.000 -0.005 0.000 1.316 49 I HN 0.528 nan 8.210 nan 0.000 0.454 50 T N 4.639 119.187 114.554 -0.009 0.000 2.896 50 T HA 0.430 4.782 4.350 0.003 0.000 0.297 50 T C -0.071 174.623 174.700 -0.011 0.000 1.108 50 T CA -0.579 61.514 62.100 -0.011 0.000 1.004 50 T CB 1.733 70.593 68.868 -0.013 0.000 1.159 50 T HN 0.643 nan 8.240 nan 0.000 0.499 51 K N 1.566 121.958 120.400 -0.012 0.000 2.506 51 K HA 0.217 4.539 4.320 0.003 0.000 0.204 51 K C -0.808 175.784 176.600 -0.014 0.000 1.045 51 K CA -0.273 56.007 56.287 -0.012 0.000 1.074 51 K CB 0.535 33.028 32.500 -0.011 0.000 0.842 51 K HN 0.503 nan 8.250 nan 0.000 0.514 52 D N -0.238 120.152 120.400 -0.016 0.000 2.329 52 D HA 0.146 4.788 4.640 0.003 0.000 0.232 52 D C 1.236 177.525 176.300 -0.019 0.000 1.088 52 D CA -0.302 53.686 54.000 -0.019 0.000 0.835 52 D CB 1.389 42.175 40.800 -0.023 0.000 1.078 52 D HN 0.138 nan 8.370 nan 0.000 0.495 53 G N 2.422 111.211 108.800 -0.019 0.000 2.442 53 G HA2 -0.235 3.727 3.960 0.003 0.000 0.219 53 G HA3 -0.235 3.727 3.960 0.003 0.000 0.219 53 G C 1.428 176.316 174.900 -0.021 0.000 1.141 53 G CA 0.846 45.936 45.100 -0.017 0.000 0.763 53 G HN 0.485 nan 8.290 nan 0.000 0.554 54 V N 0.919 120.817 119.914 -0.026 0.000 2.358 54 V HA -0.159 3.963 4.120 0.003 0.000 0.246 54 V C 3.073 179.150 176.094 -0.028 0.000 1.047 54 V CA 2.095 64.378 62.300 -0.030 0.000 1.035 54 V CB -0.480 31.322 31.823 -0.036 0.000 0.658 54 V HN 0.357 nan 8.190 nan 0.000 0.452 55 S N -0.046 115.639 115.700 -0.026 0.000 2.370 55 S HA -0.170 4.302 4.470 0.003 0.000 0.226 55 S C 2.012 176.598 174.600 -0.022 0.000 1.033 55 S CA 1.530 59.716 58.200 -0.024 0.000 1.011 55 S CB -0.216 62.971 63.200 -0.022 0.000 0.852 55 S HN 0.390 nan 8.310 nan 0.000 0.457 56 V N 2.020 121.922 119.914 -0.020 0.000 2.244 56 V HA -0.199 3.923 4.120 0.003 0.000 0.244 56 V C 2.697 178.779 176.094 -0.020 0.000 1.042 56 V CA 1.721 64.010 62.300 -0.018 0.000 1.006 56 V CB -1.320 30.494 31.823 -0.015 0.000 0.641 56 V HN 0.538 nan 8.190 nan 0.000 0.446 57 A N -0.053 122.755 122.820 -0.020 0.000 1.927 57 A HA -0.298 4.024 4.320 0.003 0.000 0.220 57 A C 2.332 179.902 177.584 -0.024 0.000 1.185 57 A CA 2.191 54.215 52.037 -0.021 0.000 0.639 57 A CB -0.626 18.361 19.000 -0.023 0.000 0.820 57 A HN 0.526 nan 8.150 nan 0.000 0.451 58 R N -0.692 119.792 120.500 -0.027 0.000 2.152 58 R HA -0.095 4.247 4.340 0.003 0.000 0.232 58 R C 1.508 177.791 176.300 -0.028 0.000 1.117 58 R CA 1.229 57.312 56.100 -0.029 0.000 0.981 58 R CB -0.148 30.134 30.300 -0.031 0.000 0.870 58 R HN 0.545 nan 8.270 nan 0.000 0.451 59 E N 0.258 120.443 120.200 -0.026 0.000 2.385 59 E HA 0.027 4.379 4.350 0.003 0.000 0.194 59 E C 0.541 177.126 176.600 -0.025 0.000 1.013 59 E CA 0.228 56.612 56.400 -0.026 0.000 0.866 59 E CB 0.271 29.956 29.700 -0.025 0.000 0.832 59 E HN 0.162 nan 8.360 nan 0.000 0.500 60 I N 2.289 122.846 120.570 -0.022 0.000 2.517 60 I HA 0.102 4.274 4.170 0.003 0.000 0.285 60 I C 0.396 176.500 176.117 -0.021 0.000 1.106 60 I CA 0.454 61.742 61.300 -0.020 0.000 1.402 60 I CB -0.016 37.975 38.000 -0.016 0.000 1.399 60 I HN -0.029 nan 8.210 nan 0.000 0.535 61 E N 6.891 127.078 120.200 -0.021 0.000 2.321 61 E HA 0.560 4.912 4.350 0.003 0.000 0.278 61 E C -1.716 174.872 176.600 -0.020 0.000 0.902 61 E CA -0.623 55.764 56.400 -0.023 0.000 0.758 61 E CB 2.227 31.910 29.700 -0.027 0.000 1.213 61 E HN 0.440 nan 8.360 nan 0.000 0.426 62 L N 2.906 124.117 121.223 -0.019 0.000 2.322 62 L HA 0.420 4.762 4.340 0.003 0.000 0.269 62 L C 1.400 178.259 176.870 -0.018 0.000 1.012 62 L CA -0.587 54.245 54.840 -0.013 0.000 0.815 62 L CB 1.589 43.645 42.059 -0.004 0.000 1.295 62 L HN 0.745 nan 8.230 nan 0.000 0.438 63 E N 0.465 120.658 120.200 -0.012 0.000 2.028 63 E HA -0.154 4.198 4.350 0.003 0.000 0.190 63 E C 0.430 177.023 176.600 -0.012 0.000 0.984 63 E CA 0.435 56.827 56.400 -0.013 0.000 0.800 63 E CB 0.252 29.948 29.700 -0.007 0.000 0.758 63 E HN 0.667 nan 8.360 nan 0.000 0.448 64 D N 0.876 121.280 120.400 0.006 0.000 2.434 64 D HA -0.074 4.568 4.640 0.003 0.000 0.252 64 D C 0.716 177.013 176.300 -0.004 0.000 1.185 64 D CA 0.122 54.138 54.000 0.027 0.000 0.886 64 D CB 0.923 41.762 40.800 0.064 0.000 1.148 64 D HN 0.055 nan 8.370 nan 0.000 0.483 65 K N 3.598 123.956 120.400 -0.071 0.000 2.063 65 K HA -0.176 4.146 4.320 0.003 0.000 0.208 65 K C 1.920 178.363 176.600 -0.261 0.000 1.048 65 K CA 1.202 57.361 56.287 -0.212 0.000 0.928 65 K CB -0.297 31.986 32.500 -0.362 0.000 0.713 65 K HN 0.487 nan 8.250 nan 0.000 0.442 66 F N 1.726 121.663 119.950 -0.021 0.000 2.128 66 F HA -0.063 4.466 4.527 0.003 0.000 0.295 66 F C 2.423 178.212 175.800 -0.019 0.000 1.100 66 F CA 1.069 59.054 58.000 -0.024 0.000 1.260 66 F CB -0.466 38.520 39.000 -0.025 0.000 1.009 66 F HN 0.090 nan 8.300 nan 0.000 0.476 67 E N -0.041 120.255 120.200 0.159 0.000 2.118 67 E HA -0.267 4.085 4.350 0.003 0.000 0.195 67 E C 1.820 178.443 176.600 0.038 0.000 0.992 67 E CA 1.351 57.800 56.400 0.083 0.000 0.804 67 E CB -0.357 29.379 29.700 0.061 0.000 0.741 67 E HN 0.291 nan 8.360 nan 0.000 0.458 68 N N 0.529 119.234 118.700 0.010 0.000 2.223 68 N HA -0.145 4.597 4.740 0.003 0.000 0.185 68 N C 1.673 177.173 175.510 -0.017 0.000 1.016 68 N CA 1.191 54.232 53.050 -0.015 0.000 0.863 68 N CB 0.030 38.493 38.487 -0.040 0.000 0.983 68 N HN 0.099 nan 8.380 nan 0.000 0.429 69 M N -0.950 118.639 119.600 -0.019 0.000 2.132 69 M HA -0.002 4.480 4.480 0.003 0.000 0.263 69 M C 2.171 178.477 176.300 0.009 0.000 1.065 69 M CA 1.567 56.859 55.300 -0.014 0.000 1.122 69 M CB -0.488 32.104 32.600 -0.014 0.000 1.365 69 M HN 0.290 nan 8.290 nan 0.000 0.411 70 G N -0.028 108.789 108.800 0.028 0.000 2.418 70 G HA2 -0.138 3.824 3.960 0.003 0.000 0.217 70 G HA3 -0.138 3.824 3.960 0.003 0.000 0.217 70 G C 1.626 176.534 174.900 0.014 0.000 1.158 70 G CA 0.993 46.109 45.100 0.027 0.000 0.771 70 G HN 0.533 nan 8.290 nan 0.000 0.545 71 A N 0.091 122.916 122.820 0.009 0.000 1.873 71 A HA -0.052 4.270 4.320 0.003 0.000 0.215 71 A C 2.420 180.001 177.584 -0.005 0.000 1.186 71 A CA 1.925 53.963 52.037 0.001 0.000 0.616 71 A CB -0.362 18.637 19.000 -0.002 0.000 0.823 71 A HN 0.295 nan 8.150 nan 0.000 0.442 72 Q N -0.514 119.280 119.800 -0.009 0.000 2.124 72 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 72 Q C 2.150 178.144 176.000 -0.010 0.000 0.977 72 Q CA 1.513 57.307 55.803 -0.014 0.000 0.850 72 Q CB -0.566 28.160 28.738 -0.020 0.000 0.901 72 Q HN 0.775 nan 8.270 nan 0.000 0.429 73 M N -0.491 119.108 119.600 -0.003 0.000 2.059 73 M HA -0.135 4.347 4.480 0.003 0.000 0.259 73 M C 2.253 178.557 176.300 0.006 0.000 1.072 73 M CA 1.270 56.572 55.300 0.004 0.000 1.117 73 M CB -0.572 32.035 32.600 0.011 0.000 1.320 73 M HN 0.066 nan 8.290 nan 0.000 0.408 74 V N 0.408 120.326 119.914 0.008 0.000 2.720 74 V HA -0.240 3.882 4.120 0.003 0.000 0.256 74 V C 2.108 178.203 176.094 0.001 0.000 1.082 74 V CA 1.787 64.093 62.300 0.011 0.000 1.101 74 V CB -0.551 31.279 31.823 0.012 0.000 0.693 74 V HN 0.426 nan 8.190 nan 0.000 0.479 75 K N -0.503 119.893 120.400 -0.007 0.000 2.283 75 K HA -0.140 4.182 4.320 0.003 0.000 0.202 75 K C 2.014 178.596 176.600 -0.029 0.000 1.048 75 K CA 1.222 57.498 56.287 -0.018 0.000 0.948 75 K CB -0.000 32.488 32.500 -0.020 0.000 0.742 75 K HN 0.446 nan 8.250 nan 0.000 0.458 76 E N 0.197 120.382 120.200 -0.025 0.000 2.204 76 E HA -0.132 4.221 4.350 0.003 0.000 0.194 76 E C 1.916 178.478 176.600 -0.064 0.000 0.989 76 E CA 0.636 57.012 56.400 -0.040 0.000 0.824 76 E CB -0.023 29.667 29.700 -0.017 0.000 0.756 76 E HN 0.109 nan 8.360 nan 0.000 0.477 77 V N 1.579 121.478 119.914 -0.026 0.000 2.233 77 V HA -0.304 3.818 4.120 0.003 0.000 0.247 77 V C 2.463 178.510 176.094 -0.078 0.000 1.050 77 V CA 2.060 64.353 62.300 -0.012 0.000 1.010 77 V CB -0.922 30.924 31.823 0.037 0.000 0.637 77 V HN 0.269 nan 8.190 nan 0.000 0.444 78 A N 0.699 123.487 122.820 -0.054 0.000 1.865 78 A HA -0.259 4.063 4.320 0.003 0.000 0.217 78 A C 2.574 180.095 177.584 -0.105 0.000 1.191 78 A CA 2.852 54.852 52.037 -0.062 0.000 0.623 78 A CB -1.063 17.913 19.000 -0.039 0.000 0.826 78 A HN 0.717 nan 8.150 nan 0.000 0.444 79 S N 0.066 115.702 115.700 -0.107 0.000 2.370 79 S HA -0.246 4.226 4.470 0.003 0.000 0.226 79 S C 1.874 176.357 174.600 -0.195 0.000 1.033 79 S CA 1.714 59.843 58.200 -0.118 0.000 1.011 79 S CB -0.445 62.702 63.200 -0.089 0.000 0.852 79 S HN 0.607 nan 8.310 nan 0.000 0.457 80 K N 1.653 121.862 120.400 -0.320 0.000 2.057 80 K HA 0.111 4.433 4.320 0.003 0.000 0.207 80 K C 2.602 178.787 176.600 -0.692 0.000 1.049 80 K CA 1.159 57.082 56.287 -0.607 0.000 0.931 80 K CB -0.576 31.303 32.500 -1.036 0.000 0.714 80 K HN 0.496 nan 8.250 nan 0.000 0.440 81 A N 1.683 124.187 122.820 -0.526 0.000 1.933 81 A HA -0.226 4.096 4.320 0.003 0.000 0.218 81 A C 1.953 179.484 177.584 -0.089 0.000 1.175 81 A CA 1.879 53.800 52.037 -0.193 0.000 0.628 81 A CB -0.623 18.358 19.000 -0.031 0.000 0.814 81 A HN 0.265 nan 8.150 nan 0.000 0.444 82 N N 0.425 119.062 118.700 -0.104 0.000 2.084 82 N HA -0.144 4.598 4.740 0.003 0.000 0.190 82 N C 1.169 176.655 175.510 -0.041 0.000 1.030 82 N CA 1.806 54.821 53.050 -0.059 0.000 0.849 82 N CB -0.332 38.117 38.487 -0.064 0.000 1.012 82 N HN 0.406 nan 8.380 nan 0.000 0.423 83 D N -0.131 120.224 120.400 -0.075 0.000 2.117 83 D HA -0.086 4.556 4.640 0.003 0.000 0.197 83 D C 1.649 177.944 176.300 -0.009 0.000 0.987 83 D CA 1.337 55.309 54.000 -0.047 0.000 0.829 83 D CB -0.423 40.331 40.800 -0.075 0.000 0.961 83 D HN 0.418 nan 8.370 nan 0.000 0.460 84 A N 0.194 123.009 122.820 -0.009 0.000 1.930 84 A HA 0.265 4.587 4.320 0.003 0.000 0.215 84 A C 1.992 179.627 177.584 0.086 0.000 1.176 84 A CA 1.780 53.858 52.037 0.069 0.000 0.632 84 A CB 0.073 19.182 19.000 0.181 0.000 0.819 84 A HN 0.240 nan 8.150 nan 0.000 0.445 85 A N -3.053 119.822 122.820 0.093 0.000 2.548 85 A HA 0.469 4.791 4.320 0.003 0.000 0.236 85 A C 1.578 179.291 177.584 0.214 0.000 1.246 85 A CA 1.020 53.135 52.037 0.130 0.000 0.993 85 A CB -0.330 18.737 19.000 0.111 0.000 1.209 85 A HN 1.840 nan 8.150 nan 0.000 0.570 86 G N -0.245 108.628 108.800 0.121 0.000 2.203 86 G HA2 -0.166 3.796 3.960 0.003 0.000 0.263 86 G HA3 -0.166 3.796 3.960 0.003 0.000 0.263 86 G C -0.172 174.685 174.900 -0.071 0.000 1.012 86 G CA 0.963 46.070 45.100 0.011 0.000 0.749 86 G HN 0.913 nan 8.290 nan 0.000 0.512 87 D N -3.006 117.394 120.400 0.000 0.000 2.755 87 D HA 0.551 5.193 4.640 0.003 0.000 0.277 87 D C 0.841 177.150 176.300 0.014 0.000 1.261 87 D CA 1.270 55.263 54.000 -0.010 0.000 0.759 87 D CB 0.177 40.979 40.800 0.005 0.000 1.279 87 D HN 1.393 nan 8.370 nan 0.000 0.420 88 G N 0.217 109.022 108.800 0.008 0.000 2.143 88 G HA2 -0.301 3.661 3.960 0.003 0.000 0.248 88 G HA3 -0.301 3.661 3.960 0.003 0.000 0.248 88 G C 0.979 175.887 174.900 0.014 0.000 0.991 88 G CA 1.780 46.890 45.100 0.017 0.000 0.689 88 G HN 0.997 nan 8.290 nan 0.000 0.522 89 T N -3.315 111.238 114.554 -0.002 0.000 2.867 89 T HA -0.060 4.292 4.350 0.003 0.000 0.268 89 T C 2.226 176.924 174.700 -0.003 0.000 1.057 89 T CA 2.416 64.510 62.100 -0.008 0.000 1.136 89 T CB -0.405 68.448 68.868 -0.026 0.000 0.874 89 T HN 0.313 nan 8.240 nan 0.000 0.466 90 T N 1.879 116.432 114.554 -0.003 0.000 2.812 90 T HA -0.052 4.300 4.350 0.003 0.000 0.264 90 T C 2.235 176.940 174.700 0.007 0.000 1.042 90 T CA 1.683 63.783 62.100 -0.000 0.000 1.140 90 T CB -0.887 67.979 68.868 -0.003 0.000 0.870 90 T HN 0.472 nan 8.240 nan 0.000 0.445 91 T N 2.188 116.749 114.554 0.011 0.000 2.684 91 T HA -0.082 4.270 4.350 0.003 0.000 0.267 91 T C 2.399 177.114 174.700 0.024 0.000 1.036 91 T CA 1.277 63.387 62.100 0.018 0.000 1.148 91 T CB -0.569 68.312 68.868 0.021 0.000 0.863 91 T HN 0.436 nan 8.240 nan 0.000 0.436 92 A N 1.172 124.010 122.820 0.031 0.000 1.902 92 A HA -0.125 4.197 4.320 0.003 0.000 0.217 92 A C 2.557 180.162 177.584 0.034 0.000 1.181 92 A CA 2.071 54.135 52.037 0.045 0.000 0.623 92 A CB -1.187 17.848 19.000 0.058 0.000 0.818 92 A HN 0.485 nan 8.150 nan 0.000 0.443 93 T N -0.312 114.254 114.554 0.020 0.000 2.821 93 T HA -0.119 4.233 4.350 0.003 0.000 0.267 93 T C 1.971 176.680 174.700 0.014 0.000 1.046 93 T CA 1.755 63.863 62.100 0.014 0.000 1.139 93 T CB -0.606 68.265 68.868 0.005 0.000 0.871 93 T HN 0.643 nan 8.240 nan 0.000 0.454 94 V N 0.394 120.316 119.914 0.013 0.000 2.548 94 V HA 0.033 4.155 4.120 0.003 0.000 0.249 94 V C 2.121 178.224 176.094 0.015 0.000 1.055 94 V CA 1.284 63.591 62.300 0.012 0.000 1.065 94 V CB -0.875 30.954 31.823 0.009 0.000 0.681 94 V HN 0.450 nan 8.190 nan 0.000 0.462 95 L N 0.644 121.878 121.223 0.020 0.000 2.056 95 L HA 0.023 4.365 4.340 0.003 0.000 0.207 95 L C 3.048 179.932 176.870 0.022 0.000 1.078 95 L CA 1.615 56.468 54.840 0.021 0.000 0.749 95 L CB -0.885 41.191 42.059 0.027 0.000 0.901 95 L HN 0.434 nan 8.230 nan 0.000 0.433 96 A N -0.402 122.434 122.820 0.027 0.000 1.877 96 A HA -0.302 4.020 4.320 0.003 0.000 0.216 96 A C 2.266 179.862 177.584 0.020 0.000 1.186 96 A CA 1.992 54.046 52.037 0.027 0.000 0.620 96 A CB -0.665 18.354 19.000 0.031 0.000 0.822 96 A HN 0.506 nan 8.150 nan 0.000 0.443 97 Q N -0.496 119.313 119.800 0.016 0.000 2.084 97 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 97 Q C 2.166 178.173 176.000 0.011 0.000 0.978 97 Q CA 1.783 57.593 55.803 0.013 0.000 0.844 97 Q CB -0.376 28.368 28.738 0.010 0.000 0.898 97 Q HN 0.584 nan 8.270 nan 0.000 0.426 98 A N 0.731 123.558 122.820 0.011 0.000 1.902 98 A HA -0.162 4.160 4.320 0.003 0.000 0.217 98 A C 1.981 179.571 177.584 0.010 0.000 1.181 98 A CA 1.461 53.504 52.037 0.010 0.000 0.623 98 A CB -0.598 18.408 19.000 0.009 0.000 0.818 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 I N -0.651 119.926 120.570 0.012 0.000 2.233 99 I HA -0.190 3.982 4.170 0.003 0.000 0.243 99 I C 2.281 178.405 176.117 0.012 0.000 1.093 99 I CA 1.064 62.371 61.300 0.012 0.000 1.380 99 I CB -0.306 37.702 38.000 0.014 0.000 1.067 99 I HN 0.266 nan 8.210 nan 0.000 0.413 100 I N 0.472 121.050 120.570 0.014 0.000 2.226 100 I HA -0.288 3.884 4.170 0.003 0.000 0.245 100 I C 2.564 178.688 176.117 0.011 0.000 1.100 100 I CA 1.574 62.882 61.300 0.013 0.000 1.374 100 I CB -0.537 37.472 38.000 0.015 0.000 1.057 100 I HN 0.249 nan 8.210 nan 0.000 0.413 101 T N 0.150 114.710 114.554 0.010 0.000 2.652 101 T HA -0.166 4.186 4.350 0.003 0.000 0.267 101 T C 1.820 176.524 174.700 0.007 0.000 1.039 101 T CA 1.317 63.422 62.100 0.008 0.000 1.153 101 T CB -0.158 68.714 68.868 0.007 0.000 0.863 101 T HN 0.292 nan 8.240 nan 0.000 0.428 102 E N 0.551 120.755 120.200 0.007 0.000 2.112 102 E HA 0.035 4.387 4.350 0.003 0.000 0.190 102 E C 2.551 179.154 176.600 0.006 0.000 0.979 102 E CA 0.841 57.244 56.400 0.006 0.000 0.814 102 E CB -0.756 28.948 29.700 0.005 0.000 0.762 102 E HN 0.553 nan 8.360 nan 0.000 0.460 103 G N 1.588 110.392 108.800 0.007 0.000 2.421 103 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 103 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 103 G C 1.722 176.627 174.900 0.008 0.000 1.171 103 G CA 0.475 45.580 45.100 0.008 0.000 0.775 103 G HN 0.172 nan 8.290 nan 0.000 0.543 104 L N -0.156 121.072 121.223 0.008 0.000 2.131 104 L HA -0.039 4.303 4.340 0.003 0.000 0.210 104 L C 2.950 179.824 176.870 0.006 0.000 1.092 104 L CA 1.034 55.879 54.840 0.008 0.000 0.759 104 L CB -0.294 41.770 42.059 0.008 0.000 0.903 104 L HN 0.208 nan 8.230 nan 0.000 0.435 105 K N 0.057 120.460 120.400 0.005 0.000 2.057 105 K HA -0.138 4.184 4.320 0.003 0.000 0.207 105 K C 2.221 178.824 176.600 0.004 0.000 1.049 105 K CA 1.339 57.629 56.287 0.004 0.000 0.931 105 K CB -0.144 32.358 32.500 0.003 0.000 0.714 105 K HN 0.273 nan 8.250 nan 0.000 0.440 106 A N 0.821 123.643 122.820 0.004 0.000 1.930 106 A HA -0.101 4.221 4.320 0.003 0.000 0.217 106 A C 2.285 179.872 177.584 0.005 0.000 1.175 106 A CA 1.197 53.237 52.037 0.004 0.000 0.627 106 A CB -0.471 18.532 19.000 0.005 0.000 0.815 106 A HN 0.069 nan 8.150 nan 0.000 0.443 107 V N -0.138 119.779 119.914 0.006 0.000 2.307 107 V HA -0.239 3.883 4.120 0.003 0.000 0.245 107 V C 3.062 179.159 176.094 0.006 0.000 1.045 107 V CA 1.898 64.202 62.300 0.007 0.000 1.024 107 V CB -1.198 30.631 31.823 0.009 0.000 0.651 107 V HN 0.600 nan 8.190 nan 0.000 0.449 108 A N 0.018 122.840 122.820 0.005 0.000 1.978 108 A HA -0.110 4.212 4.320 0.003 0.000 0.220 108 A C 2.247 179.832 177.584 0.002 0.000 1.170 108 A CA 1.914 53.952 52.037 0.003 0.000 0.636 108 A CB -0.646 18.355 19.000 0.002 0.000 0.810 108 A HN 0.613 nan 8.150 nan 0.000 0.448 109 A N -1.980 120.841 122.820 0.002 0.000 2.235 109 A HA 0.390 4.712 4.320 0.003 0.000 0.208 109 A C 1.778 179.363 177.584 0.001 0.000 1.172 109 A CA 1.290 53.328 52.037 0.001 0.000 0.786 109 A CB -0.888 18.113 19.000 0.002 0.000 0.804 109 A HN 1.895 nan 8.150 nan 0.000 0.479 110 G N -2.075 106.726 108.800 0.002 0.000 2.159 110 G HA2 -0.218 3.744 3.960 0.003 0.000 0.227 110 G HA3 -0.218 3.744 3.960 0.003 0.000 0.227 110 G C 0.161 175.062 174.900 0.003 0.000 0.986 110 G CA 0.174 45.275 45.100 0.002 0.000 0.651 110 G HN 0.370 nan 8.290 nan 0.000 0.523 111 M N 0.809 120.411 119.600 0.004 0.000 2.242 111 M HA 0.250 4.732 4.480 0.003 0.000 0.344 111 M C 0.752 177.055 176.300 0.005 0.000 1.140 111 M CA -0.561 54.741 55.300 0.004 0.000 1.160 111 M CB 0.441 33.044 32.600 0.004 0.000 1.491 111 M HN 0.153 nan 8.290 nan 0.000 0.459 112 N N 3.109 121.812 118.700 0.005 0.000 2.429 112 N HA 0.044 4.786 4.740 0.003 0.000 0.271 112 N C -2.080 173.434 175.510 0.007 0.000 1.272 112 N CA -1.178 51.875 53.050 0.006 0.000 0.921 112 N CB 0.879 39.369 38.487 0.005 0.000 1.128 112 N HN 0.296 nan 8.380 nan 0.000 0.481 113 P HA -0.159 nan 4.420 nan 0.000 0.215 113 P C 1.665 178.971 177.300 0.009 0.000 1.157 113 P CA 1.461 64.567 63.100 0.011 0.000 0.874 113 P CB 0.179 31.888 31.700 0.014 0.000 0.790 114 M N -0.913 118.693 119.600 0.009 0.000 2.149 114 M HA -0.141 4.341 4.480 0.003 0.000 0.261 114 M C 1.412 177.716 176.300 0.006 0.000 1.064 114 M CA 1.626 56.931 55.300 0.008 0.000 1.102 114 M CB -1.681 30.924 32.600 0.008 0.000 1.369 114 M HN 0.013 nan 8.290 nan 0.000 0.408 115 D N 0.271 120.674 120.400 0.005 0.000 2.234 115 D HA 0.016 4.658 4.640 0.003 0.000 0.205 115 D C 2.309 178.611 176.300 0.004 0.000 0.962 115 D CA 0.740 54.743 54.000 0.004 0.000 0.855 115 D CB 0.081 40.883 40.800 0.004 0.000 0.951 115 D HN 0.336 nan 8.370 nan 0.000 0.500 116 L N 0.810 122.036 121.223 0.005 0.000 2.027 116 L HA -0.148 4.194 4.340 0.003 0.000 0.206 116 L C 2.544 179.416 176.870 0.004 0.000 1.074 116 L CA 1.098 55.941 54.840 0.005 0.000 0.745 116 L CB -0.301 41.762 42.059 0.006 0.000 0.898 116 L HN -0.063 nan 8.230 nan 0.000 0.433 117 K N 0.429 120.832 120.400 0.005 0.000 2.063 117 K HA -0.251 4.071 4.320 0.003 0.000 0.208 117 K C 2.303 178.904 176.600 0.002 0.000 1.048 117 K CA 1.483 57.772 56.287 0.004 0.000 0.928 117 K CB -0.040 32.463 32.500 0.006 0.000 0.713 117 K HN 0.041 nan 8.250 nan 0.000 0.442 118 R N -0.189 120.312 120.500 0.002 0.000 2.073 118 R HA -0.090 4.252 4.340 0.003 0.000 0.234 118 R C 2.344 178.644 176.300 -0.001 0.000 1.134 118 R CA 1.878 57.978 56.100 -0.000 0.000 0.952 118 R CB -0.685 29.615 30.300 0.001 0.000 0.850 118 R HN 0.417 nan 8.270 nan 0.000 0.433 119 G N 0.637 109.437 108.800 0.000 0.000 2.418 119 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 119 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 119 G C 1.442 176.342 174.900 -0.000 0.000 1.158 119 G CA 1.000 46.100 45.100 0.000 0.000 0.771 119 G HN 0.282 nan 8.290 nan 0.000 0.545 120 I N 1.013 121.583 120.570 0.000 0.000 2.142 120 I HA -0.154 4.018 4.170 0.003 0.000 0.240 120 I C 2.360 178.475 176.117 -0.004 0.000 1.078 120 I CA 1.362 62.662 61.300 -0.000 0.000 1.343 120 I CB -0.220 37.781 38.000 0.002 0.000 1.046 120 I HN 0.041 nan 8.210 nan 0.000 0.405 121 D N 0.738 121.134 120.400 -0.006 0.000 2.149 121 D HA -0.232 4.410 4.640 0.003 0.000 0.198 121 D C 2.059 178.353 176.300 -0.011 0.000 0.990 121 D CA 1.239 55.233 54.000 -0.011 0.000 0.839 121 D CB -0.257 40.536 40.800 -0.011 0.000 0.948 121 D HN 0.293 nan 8.370 nan 0.000 0.460 122 K N 0.442 120.837 120.400 -0.007 0.000 2.097 122 K HA -0.046 4.276 4.320 0.003 0.000 0.205 122 K C 1.959 178.555 176.600 -0.006 0.000 1.050 122 K CA 1.136 57.419 56.287 -0.006 0.000 0.938 122 K CB 0.017 32.515 32.500 -0.004 0.000 0.718 122 K HN 0.039 nan 8.250 nan 0.000 0.442 123 A N 0.552 123.369 122.820 -0.004 0.000 1.898 123 A HA -0.069 4.253 4.320 0.003 0.000 0.216 123 A C 2.191 179.772 177.584 -0.005 0.000 1.181 123 A CA 1.303 53.338 52.037 -0.003 0.000 0.620 123 A CB -0.494 18.506 19.000 -0.000 0.000 0.819 123 A HN 0.160 nan 8.150 nan 0.000 0.442 124 V N -0.354 119.555 119.914 -0.009 0.000 2.343 124 V HA -0.219 3.903 4.120 0.003 0.000 0.247 124 V C 2.755 178.839 176.094 -0.017 0.000 1.051 124 V CA 2.477 64.769 62.300 -0.014 0.000 1.036 124 V CB -1.150 30.660 31.823 -0.021 0.000 0.654 124 V HN 0.592 nan 8.190 nan 0.000 0.451 125 T N 0.040 114.583 114.554 -0.018 0.000 2.684 125 T HA -0.178 4.174 4.350 0.003 0.000 0.267 125 T C 1.888 176.580 174.700 -0.012 0.000 1.036 125 T CA 1.832 63.921 62.100 -0.018 0.000 1.148 125 T CB -0.215 68.644 68.868 -0.016 0.000 0.863 125 T HN 0.301 nan 8.240 nan 0.000 0.436 126 V N 1.403 121.312 119.914 -0.008 0.000 2.548 126 V HA -0.057 4.065 4.120 0.003 0.000 0.249 126 V C 2.799 178.891 176.094 -0.002 0.000 1.055 126 V CA 1.363 63.661 62.300 -0.004 0.000 1.065 126 V CB -1.106 30.716 31.823 -0.002 0.000 0.681 126 V HN 0.501 nan 8.190 nan 0.000 0.462 127 A N 0.004 122.822 122.820 -0.003 0.000 1.902 127 A HA -0.142 4.180 4.320 0.003 0.000 0.217 127 A C 2.390 179.974 177.584 -0.001 0.000 1.181 127 A CA 1.956 53.993 52.037 0.000 0.000 0.623 127 A CB -0.626 18.374 19.000 0.000 0.000 0.818 127 A HN 0.327 nan 8.150 nan 0.000 0.443 128 V N 0.275 120.186 119.914 -0.007 0.000 2.343 128 V HA -0.279 3.843 4.120 0.003 0.000 0.247 128 V C 2.387 178.478 176.094 -0.004 0.000 1.051 128 V CA 2.332 64.627 62.300 -0.008 0.000 1.036 128 V CB -0.888 30.924 31.823 -0.018 0.000 0.654 128 V HN 0.672 nan 8.190 nan 0.000 0.451 129 E N -0.129 120.069 120.200 -0.004 0.000 2.077 129 E HA -0.273 4.079 4.350 0.003 0.000 0.193 129 E C 2.229 178.830 176.600 0.002 0.000 0.989 129 E CA 1.354 57.753 56.400 -0.002 0.000 0.800 129 E CB -0.159 29.540 29.700 -0.002 0.000 0.746 129 E HN 0.509 nan 8.360 nan 0.000 0.452 130 E N 0.944 121.146 120.200 0.003 0.000 2.110 130 E HA -0.168 4.184 4.350 0.003 0.000 0.193 130 E C 1.826 178.432 176.600 0.009 0.000 0.988 130 E CA 0.533 56.937 56.400 0.007 0.000 0.804 130 E CB -0.147 29.558 29.700 0.008 0.000 0.745 130 E HN 0.107 nan 8.360 nan 0.000 0.458 131 L N 0.741 121.968 121.223 0.007 0.000 2.083 131 L HA -0.113 4.229 4.340 0.003 0.000 0.209 131 L C 1.875 178.751 176.870 0.009 0.000 1.083 131 L CA 1.812 56.658 54.840 0.010 0.000 0.752 131 L CB -0.294 41.770 42.059 0.008 0.000 0.899 131 L HN 0.027 nan 8.230 nan 0.000 0.433 132 K N -1.093 119.311 120.400 0.006 0.000 2.097 132 K HA -0.069 4.253 4.320 0.003 0.000 0.205 132 K C 2.081 178.685 176.600 0.008 0.000 1.050 132 K CA 1.185 57.476 56.287 0.006 0.000 0.938 132 K CB -0.324 32.178 32.500 0.004 0.000 0.718 132 K HN 0.403 nan 8.250 nan 0.000 0.442 133 A N 1.260 124.084 122.820 0.008 0.000 1.933 133 A HA -0.109 4.213 4.320 0.003 0.000 0.218 133 A C 2.004 179.595 177.584 0.011 0.000 1.175 133 A CA 1.212 53.254 52.037 0.009 0.000 0.628 133 A CB -0.528 18.477 19.000 0.008 0.000 0.814 133 A HN 0.171 nan 8.150 nan 0.000 0.444 134 L N -0.292 120.939 121.223 0.013 0.000 2.395 134 L HA 0.014 4.356 4.340 0.003 0.000 0.218 134 L C 1.296 178.176 176.870 0.016 0.000 1.130 134 L CA -0.027 54.823 54.840 0.017 0.000 0.826 134 L CB -0.278 41.793 42.059 0.020 0.000 0.941 134 L HN 0.294 nan 8.230 nan 0.000 0.451 135 S N 0.049 115.757 115.700 0.014 0.000 2.549 135 S HA 0.132 4.604 4.470 0.003 0.000 0.286 135 S C -0.107 174.500 174.600 0.012 0.000 1.314 135 S CA -0.415 57.793 58.200 0.013 0.000 1.062 135 S CB 0.654 63.860 63.200 0.011 0.000 0.865 135 S HN -0.044 nan 8.310 nan 0.000 0.498 136 V N 8.702 128.623 119.914 0.012 0.000 2.370 136 V HA 0.350 4.472 4.120 0.003 0.000 0.279 136 V C -2.057 174.042 176.094 0.009 0.000 1.029 136 V CA -1.856 60.451 62.300 0.011 0.000 0.870 136 V CB 1.218 33.049 31.823 0.013 0.000 0.984 136 V HN 0.747 nan 8.190 nan 0.000 0.451 137 P HA 0.115 nan 4.420 nan 0.000 0.269 137 P C -0.522 176.781 177.300 0.005 0.000 1.215 137 P CA -0.195 62.909 63.100 0.006 0.000 0.780 137 P CB 0.460 32.163 31.700 0.005 0.000 0.898 138 C N 2.680 121.983 119.300 0.004 0.000 3.188 138 C HA 0.408 4.870 4.460 0.003 0.000 0.230 138 C C 1.246 176.236 174.990 0.001 0.000 1.239 138 C CA 0.110 59.130 59.018 0.003 0.000 1.494 138 C CB -1.549 26.192 27.740 0.003 0.000 1.798 138 C HN 0.545 nan 8.230 nan 0.000 0.458 139 S N 1.356 117.057 115.700 0.002 0.000 2.517 139 S HA 0.079 4.551 4.470 0.003 0.000 0.228 139 S C 0.559 175.159 174.600 0.001 0.000 1.060 139 S CA 0.200 58.401 58.200 0.001 0.000 0.937 139 S CB -0.146 63.054 63.200 0.001 0.000 0.840 139 S HN 0.943 nan 8.310 nan 0.000 0.546 140 D N 1.902 122.303 120.400 0.001 0.000 2.360 140 D HA 0.075 4.717 4.640 0.003 0.000 0.242 140 D C 0.951 177.251 176.300 0.001 0.000 1.184 140 D CA 0.403 54.403 54.000 0.001 0.000 0.930 140 D CB 0.937 41.739 40.800 0.002 0.000 1.161 140 D HN 0.275 nan 8.370 nan 0.000 0.447 141 S N 0.516 116.217 115.700 0.001 0.000 2.419 141 S HA -0.235 4.237 4.470 0.003 0.000 0.233 141 S C 1.676 176.277 174.600 0.001 0.000 1.016 141 S CA 0.867 59.067 58.200 0.001 0.000 0.974 141 S CB -0.294 62.907 63.200 0.001 0.000 0.786 141 S HN 0.629 nan 8.310 nan 0.000 0.492 142 K N 1.661 122.062 120.400 0.002 0.000 2.025 142 K HA 0.047 4.369 4.320 0.003 0.000 0.207 142 K C 2.372 178.973 176.600 0.003 0.000 1.049 142 K CA 1.061 57.349 56.287 0.002 0.000 0.933 142 K CB -0.610 31.892 32.500 0.003 0.000 0.714 142 K HN 0.415 nan 8.250 nan 0.000 0.438 143 A N 1.602 124.423 122.820 0.003 0.000 1.877 143 A HA -0.138 4.184 4.320 0.003 0.000 0.216 143 A C 2.093 179.679 177.584 0.003 0.000 1.186 143 A CA 1.481 53.520 52.037 0.004 0.000 0.620 143 A CB -0.621 18.381 19.000 0.004 0.000 0.822 143 A HN 0.350 nan 8.150 nan 0.000 0.443 144 I N -0.221 120.350 120.570 0.002 0.000 2.208 144 I HA -0.318 3.854 4.170 0.003 0.000 0.245 144 I C 2.947 179.065 176.117 0.003 0.000 1.097 144 I CA 1.165 62.466 61.300 0.002 0.000 1.363 144 I CB -0.379 37.622 38.000 0.000 0.000 1.051 144 I HN 0.380 nan 8.210 nan 0.000 0.413 145 A N 0.051 122.872 122.820 0.003 0.000 1.898 145 A HA -0.231 4.091 4.320 0.003 0.000 0.216 145 A C 2.260 179.846 177.584 0.004 0.000 1.181 145 A CA 1.392 53.431 52.037 0.003 0.000 0.620 145 A CB -0.534 18.467 19.000 0.002 0.000 0.819 145 A HN 0.440 nan 8.150 nan 0.000 0.442 146 Q N -0.500 119.302 119.800 0.004 0.000 1.993 146 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 146 Q C 2.187 178.190 176.000 0.005 0.000 0.984 146 Q CA 1.884 57.689 55.803 0.004 0.000 0.837 146 Q CB -0.399 28.341 28.738 0.004 0.000 0.902 146 Q HN 0.465 nan 8.270 nan 0.000 0.423 147 V N 0.489 120.407 119.914 0.006 0.000 2.287 147 V HA -0.266 3.856 4.120 0.003 0.000 0.248 147 V C 2.216 178.316 176.094 0.009 0.000 1.053 147 V CA 2.040 64.345 62.300 0.008 0.000 1.027 147 V CB -1.295 30.533 31.823 0.009 0.000 0.646 147 V HN 0.593 nan 8.190 nan 0.000 0.447 148 G N -0.600 108.205 108.800 0.008 0.000 2.446 148 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 148 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 148 G C 1.692 176.596 174.900 0.008 0.000 1.168 148 G CA 1.603 46.708 45.100 0.009 0.000 0.771 148 G HN 0.476 nan 8.290 nan 0.000 0.551 149 T N 1.350 115.907 114.554 0.005 0.000 2.708 149 T HA -0.060 4.292 4.350 0.003 0.000 0.266 149 T C 2.391 177.093 174.700 0.002 0.000 1.037 149 T CA 1.077 63.179 62.100 0.003 0.000 1.146 149 T CB -0.179 68.691 68.868 0.002 0.000 0.865 149 T HN 0.247 nan 8.240 nan 0.000 0.435 150 I N 1.243 121.815 120.570 0.003 0.000 2.286 150 I HA -0.148 4.024 4.170 0.003 0.000 0.248 150 I C 2.422 178.540 176.117 0.003 0.000 1.115 150 I CA 0.997 62.297 61.300 0.001 0.000 1.392 150 I CB -0.307 37.694 38.000 0.002 0.000 1.065 150 I HN 0.181 nan 8.210 nan 0.000 0.418 151 S N 0.581 116.286 115.700 0.008 0.000 2.515 151 S HA 0.072 4.544 4.470 0.003 0.000 0.231 151 S C 1.596 176.201 174.600 0.008 0.000 0.987 151 S CA 0.834 59.040 58.200 0.011 0.000 0.936 151 S CB -0.019 63.194 63.200 0.021 0.000 0.766 151 S HN 0.494 nan 8.310 nan 0.000 0.528 152 A N 1.477 124.300 122.820 0.006 0.000 2.577 152 A HA 0.448 4.770 4.320 0.003 0.000 0.280 152 A C 0.669 178.252 177.584 -0.000 0.000 1.331 152 A CA -0.328 51.711 52.037 0.004 0.000 0.935 152 A CB -0.592 18.411 19.000 0.005 0.000 1.082 152 A HN 0.372 nan 8.150 nan 0.000 0.525 153 N N -0.435 118.264 118.700 -0.002 0.000 2.754 153 N HA -0.226 4.516 4.740 0.003 0.000 0.248 153 N C 0.181 175.687 175.510 -0.005 0.000 1.093 153 N CA 1.162 54.209 53.050 -0.005 0.000 0.699 153 N CB -1.890 36.593 38.487 -0.006 0.000 1.016 153 N HN 0.555 nan 8.380 nan 0.000 0.552 154 S N -1.729 113.968 115.700 -0.004 0.000 3.482 154 S HA -0.212 4.260 4.470 0.003 0.000 0.294 154 S C -0.413 174.186 174.600 -0.003 0.000 1.244 154 S CA 0.676 58.874 58.200 -0.004 0.000 0.911 154 S CB -1.166 62.031 63.200 -0.006 0.000 1.070 154 S HN 0.716 nan 8.310 nan 0.000 0.614 155 D N 1.671 122.070 120.400 -0.001 0.000 2.483 155 D HA 0.225 4.867 4.640 0.003 0.000 0.220 155 D C 1.130 177.430 176.300 0.000 0.000 1.173 155 D CA -0.244 53.755 54.000 -0.001 0.000 0.964 155 D CB 0.276 41.076 40.800 -0.000 0.000 1.046 155 D HN 0.490 nan 8.370 nan 0.000 0.517 156 E N 0.856 121.056 120.200 0.000 0.000 2.333 156 E HA -0.162 4.190 4.350 0.003 0.000 0.200 156 E C 1.287 177.888 176.600 0.001 0.000 1.010 156 E CA 0.960 57.360 56.400 0.001 0.000 0.841 156 E CB 0.293 29.994 29.700 0.000 0.000 0.757 156 E HN 0.453 nan 8.360 nan 0.000 0.508 157 T N 0.599 115.153 114.554 0.001 0.000 2.668 157 T HA -0.121 4.231 4.350 0.003 0.000 0.262 157 T C 2.124 176.825 174.700 0.002 0.000 1.045 157 T CA 1.266 63.367 62.100 0.001 0.000 1.152 157 T CB -0.204 68.665 68.868 0.001 0.000 0.864 157 T HN 0.017 nan 8.240 nan 0.000 0.419 158 V N 1.594 121.509 119.914 0.003 0.000 2.469 158 V HA -0.125 3.997 4.120 0.003 0.000 0.251 158 V C 2.815 178.912 176.094 0.005 0.000 1.064 158 V CA 1.859 64.161 62.300 0.004 0.000 1.066 158 V CB -1.506 30.320 31.823 0.005 0.000 0.667 158 V HN 0.604 nan 8.190 nan 0.000 0.461 159 G N -0.157 108.645 108.800 0.004 0.000 2.421 159 G HA2 -0.309 3.653 3.960 0.003 0.000 0.216 159 G HA3 -0.309 3.653 3.960 0.003 0.000 0.216 159 G C 1.634 176.536 174.900 0.003 0.000 1.171 159 G CA 1.073 46.176 45.100 0.004 0.000 0.775 159 G HN 0.512 nan 8.290 nan 0.000 0.543 160 K N -0.029 120.373 120.400 0.002 0.000 2.057 160 K HA 0.060 4.382 4.320 0.003 0.000 0.207 160 K C 2.527 179.129 176.600 0.002 0.000 1.049 160 K CA 0.724 57.012 56.287 0.002 0.000 0.931 160 K CB -0.286 32.215 32.500 0.001 0.000 0.714 160 K HN 0.323 nan 8.250 nan 0.000 0.440 161 L N 0.985 122.209 121.223 0.002 0.000 1.971 161 L HA -0.256 4.086 4.340 0.003 0.000 0.215 161 L C 2.478 179.350 176.870 0.002 0.000 1.072 161 L CA 1.604 56.446 54.840 0.002 0.000 0.758 161 L CB -0.409 41.652 42.059 0.003 0.000 0.889 161 L HN 0.279 nan 8.230 nan 0.000 0.433 162 I N -0.514 120.058 120.570 0.003 0.000 2.208 162 I HA -0.303 3.869 4.170 0.003 0.000 0.245 162 I C 2.762 178.880 176.117 0.001 0.000 1.097 162 I CA 1.185 62.487 61.300 0.003 0.000 1.363 162 I CB -0.511 37.492 38.000 0.005 0.000 1.051 162 I HN 0.247 nan 8.210 nan 0.000 0.413 163 A N 0.575 123.396 122.820 0.001 0.000 1.902 163 A HA -0.222 4.100 4.320 0.003 0.000 0.217 163 A C 2.215 179.800 177.584 0.000 0.000 1.181 163 A CA 1.736 53.773 52.037 0.001 0.000 0.623 163 A CB -0.546 18.455 19.000 0.001 0.000 0.818 163 A HN 0.470 nan 8.150 nan 0.000 0.443 164 E N -0.234 119.966 120.200 0.000 0.000 2.047 164 E HA -0.067 4.285 4.350 0.003 0.000 0.191 164 E C 2.358 178.958 176.600 -0.000 0.000 0.987 164 E CA 0.855 57.255 56.400 0.000 0.000 0.799 164 E CB -0.320 29.380 29.700 0.000 0.000 0.752 164 E HN 0.600 nan 8.360 nan 0.000 0.449 165 A N 1.400 124.220 122.820 -0.000 0.000 1.908 165 A HA -0.201 4.121 4.320 0.003 0.000 0.218 165 A C 2.179 179.762 177.584 -0.002 0.000 1.181 165 A CA 1.528 53.564 52.037 -0.001 0.000 0.627 165 A CB -0.486 18.514 19.000 -0.001 0.000 0.818 165 A HN 0.150 nan 8.150 nan 0.000 0.445 166 M N -1.228 118.370 119.600 -0.003 0.000 2.319 166 M HA -0.100 4.382 4.480 0.003 0.000 0.265 166 M C 1.689 177.987 176.300 -0.003 0.000 1.068 166 M CA 1.641 56.938 55.300 -0.004 0.000 1.118 166 M CB -0.426 32.171 32.600 -0.005 0.000 1.395 166 M HN 0.485 nan 8.290 nan 0.000 0.435 167 D N 0.533 120.932 120.400 -0.002 0.000 2.224 167 D HA -0.103 4.539 4.640 0.003 0.000 0.205 167 D C 1.997 178.296 176.300 -0.001 0.000 0.965 167 D CA 1.000 54.999 54.000 -0.001 0.000 0.852 167 D CB 0.378 41.177 40.800 -0.001 0.000 0.947 167 D HN 0.011 nan 8.370 nan 0.000 0.494 168 K N -0.040 120.359 120.400 -0.001 0.000 1.991 168 K HA -0.003 4.319 4.320 0.003 0.000 0.208 168 K C 2.054 178.653 176.600 -0.001 0.000 1.038 168 K CA 1.308 57.594 56.287 -0.001 0.000 0.943 168 K CB -0.839 31.660 32.500 -0.001 0.000 0.736 168 K HN 0.230 nan 8.250 nan 0.000 0.440 169 V N -1.699 118.214 119.914 -0.001 0.000 3.649 169 V HA 0.327 4.449 4.120 0.003 0.000 0.275 169 V C 0.596 176.689 176.094 -0.002 0.000 1.281 169 V CA 0.246 62.546 62.300 -0.001 0.000 1.143 169 V CB -0.848 30.974 31.823 -0.001 0.000 0.892 169 V HN 0.444 nan 8.190 nan 0.000 0.441 170 G N 1.930 110.729 108.800 -0.003 0.000 2.705 170 G HA2 -0.190 3.772 3.960 0.003 0.000 0.686 170 G HA3 -0.190 3.772 3.960 0.003 0.000 0.686 170 G C 0.146 175.043 174.900 -0.005 0.000 1.285 170 G CA -0.109 44.989 45.100 -0.003 0.000 0.800 170 G HN 0.733 nan 8.290 nan 0.000 0.611 171 K N -0.096 120.301 120.400 -0.006 0.000 2.515 171 K HA 0.012 4.334 4.320 0.003 0.000 0.196 171 K C 0.955 177.548 176.600 -0.012 0.000 1.038 171 K CA 1.612 57.894 56.287 -0.009 0.000 0.967 171 K CB 0.305 32.800 32.500 -0.008 0.000 0.780 171 K HN 0.428 nan 8.250 nan 0.000 0.483 172 E N 1.119 121.313 120.200 -0.010 0.000 2.498 172 E HA 0.095 4.447 4.350 0.003 0.000 0.203 172 E C 0.803 177.397 176.600 -0.009 0.000 1.013 172 E CA 0.082 56.476 56.400 -0.011 0.000 0.927 172 E CB 0.840 30.536 29.700 -0.007 0.000 1.012 172 E HN 0.415 nan 8.360 nan 0.000 0.482 173 G N 0.958 109.753 108.800 -0.008 0.000 2.599 173 G HA2 0.292 4.254 3.960 0.003 0.000 0.264 173 G HA3 0.292 4.254 3.960 0.003 0.000 0.264 173 G C 0.177 175.072 174.900 -0.008 0.000 1.200 173 G CA -0.470 44.627 45.100 -0.005 0.000 0.896 173 G HN -0.066 nan 8.290 nan 0.000 0.536 174 V N 0.525 120.436 119.914 -0.005 0.000 2.614 174 V HA 0.379 4.501 4.120 0.003 0.000 0.291 174 V C 0.320 176.410 176.094 -0.007 0.000 1.049 174 V CA 0.202 62.497 62.300 -0.007 0.000 1.038 174 V CB 0.774 32.595 31.823 -0.002 0.000 0.980 174 V HN 0.452 nan 8.190 nan 0.000 0.481 175 I N 3.453 124.017 120.570 -0.009 0.000 2.571 175 I HA 0.460 4.632 4.170 0.003 0.000 0.289 175 I C -0.315 175.799 176.117 -0.004 0.000 1.115 175 I CA -0.168 61.129 61.300 -0.006 0.000 1.045 175 I CB 2.528 40.525 38.000 -0.006 0.000 1.238 175 I HN 0.590 nan 8.210 nan 0.000 0.424 176 T N 4.605 119.158 114.554 -0.001 0.000 2.916 176 T HA 0.675 5.027 4.350 0.003 0.000 0.292 176 T C -0.636 174.066 174.700 0.003 0.000 1.064 176 T CA -0.716 61.384 62.100 0.001 0.000 1.011 176 T CB 2.544 71.411 68.868 -0.002 0.000 1.152 176 T HN 0.430 nan 8.240 nan 0.000 0.510 177 V N -0.672 119.245 119.914 0.005 0.000 2.588 177 V HA 0.837 4.959 4.120 0.003 0.000 0.304 177 V C -0.997 175.099 176.094 0.004 0.000 1.042 177 V CA -0.799 61.504 62.300 0.005 0.000 0.877 177 V CB 1.674 33.502 31.823 0.009 0.000 0.996 177 V HN 0.940 nan 8.190 nan 0.000 0.425 178 E N 2.015 122.216 120.200 0.002 0.000 2.369 178 E HA 0.417 4.769 4.350 0.003 0.000 0.270 178 E C -1.458 175.142 176.600 0.000 0.000 0.909 178 E CA -1.041 55.359 56.400 0.001 0.000 0.775 178 E CB 1.907 31.606 29.700 -0.001 0.000 1.270 178 E HN 0.786 nan 8.360 nan 0.000 0.445 179 D N 1.065 121.465 120.400 -0.000 0.000 2.449 179 D HA 0.089 4.731 4.640 0.003 0.000 0.236 179 D C 0.202 176.501 176.300 -0.001 0.000 1.149 179 D CA 0.530 54.530 54.000 -0.000 0.000 0.878 179 D CB 0.858 41.657 40.800 -0.001 0.000 1.198 179 D HN 0.493 nan 8.370 nan 0.000 0.446 180 G N -0.374 108.425 108.800 -0.001 0.000 2.562 180 G HA2 0.251 4.213 3.960 0.003 0.000 0.275 180 G HA3 0.251 4.213 3.960 0.003 0.000 0.275 180 G C 1.087 175.986 174.900 -0.001 0.000 1.196 180 G CA -0.228 44.872 45.100 -0.001 0.000 0.908 180 G HN 0.447 nan 8.290 nan 0.000 0.524 181 T N -2.912 111.641 114.554 -0.002 0.000 3.085 181 T HA 0.404 4.756 4.350 0.003 0.000 0.263 181 T C 1.089 175.788 174.700 -0.002 0.000 1.127 181 T CA 0.749 62.848 62.100 -0.002 0.000 1.103 181 T CB -0.116 68.751 68.868 -0.002 0.000 0.921 181 T HN 2.107 nan 8.240 nan 0.000 0.510 182 G N 1.497 110.296 108.800 -0.001 0.000 3.162 182 G HA2 0.332 4.294 3.960 0.003 0.000 0.599 182 G HA3 0.332 4.294 3.960 0.003 0.000 0.599 182 G C -0.803 174.097 174.900 -0.001 0.000 1.335 182 G CA -0.701 44.398 45.100 -0.001 0.000 1.091 182 G HN 0.763 nan 8.290 nan 0.000 0.570 183 L N 0.962 122.184 121.223 -0.001 0.000 0.917 183 L HA -0.165 4.177 4.340 0.003 0.000 0.366 183 L C 0.348 177.217 176.870 -0.001 0.000 1.004 183 L CA 2.276 57.116 54.840 -0.001 0.000 1.219 183 L CB -0.677 41.381 42.059 -0.001 0.000 0.252 183 L HN 1.984 nan 8.230 nan 0.000 0.192 184 Q N 2.071 121.871 119.800 -0.000 0.000 3.149 184 Q HA -0.090 4.252 4.340 0.003 0.000 0.055 184 Q C -0.630 175.370 176.000 -0.000 0.000 1.662 184 Q CA 0.922 56.725 55.803 -0.000 0.000 0.281 184 Q CB -0.121 28.616 28.738 -0.000 0.000 0.584 184 Q HN 0.671 nan 8.270 nan 0.000 0.322 185 D N 2.636 123.036 120.400 -0.000 0.000 2.344 185 D HA 0.276 4.918 4.640 0.003 0.000 0.244 185 D C -0.054 176.246 176.300 0.000 0.000 1.134 185 D CA 0.161 54.161 54.000 0.000 0.000 0.930 185 D CB 0.797 41.598 40.800 0.001 0.000 1.175 185 D HN 0.314 nan 8.370 nan 0.000 0.437 186 E N 0.069 120.269 120.200 0.000 0.000 2.272 186 E HA 0.464 4.816 4.350 0.003 0.000 0.269 186 E C -1.178 175.422 176.600 -0.000 0.000 0.877 186 E CA -0.857 55.543 56.400 -0.000 0.000 0.755 186 E CB 2.452 32.151 29.700 -0.001 0.000 1.192 186 E HN 0.065 nan 8.360 nan 0.000 0.422 187 L N 4.133 125.356 121.223 -0.000 0.000 2.406 187 L HA 0.435 4.777 4.340 0.003 0.000 0.270 187 L C -1.841 175.028 176.870 -0.000 0.000 0.982 187 L CA -0.288 54.552 54.840 0.000 0.000 0.843 187 L CB 1.152 43.211 42.059 0.000 0.000 1.225 187 L HN 0.505 nan 8.230 nan 0.000 0.412 188 D N 4.092 124.492 120.400 -0.000 0.000 2.756 188 D HA 0.397 5.039 4.640 0.003 0.000 0.226 188 D C -1.098 175.202 176.300 -0.000 0.000 1.186 188 D CA -0.483 53.517 54.000 -0.000 0.000 0.845 188 D CB 2.283 43.083 40.800 -0.001 0.000 1.610 188 D HN 0.232 nan 8.370 nan 0.000 0.465 189 V N 0.969 120.883 119.914 0.000 0.000 2.383 189 V HA 0.429 4.551 4.120 0.003 0.000 0.275 189 V C 0.776 176.871 176.094 0.001 0.000 1.036 189 V CA -0.636 61.665 62.300 0.001 0.000 0.889 189 V CB 0.946 32.769 31.823 0.001 0.000 0.985 189 V HN 0.595 nan 8.190 nan 0.000 0.459 190 V N 1.778 121.693 119.914 0.002 0.000 3.166 190 V HA 0.684 4.806 4.120 0.003 0.000 0.317 190 V C -0.145 175.952 176.094 0.005 0.000 1.136 190 V CA -0.989 61.313 62.300 0.002 0.000 1.035 190 V CB 2.125 33.949 31.823 0.001 0.000 1.110 190 V HN 0.670 nan 8.190 nan 0.000 0.450 191 E N 1.636 121.839 120.200 0.006 0.000 2.166 191 E HA 0.573 4.925 4.350 0.003 0.000 0.279 191 E C 0.156 176.764 176.600 0.013 0.000 1.095 191 E CA 0.679 57.084 56.400 0.008 0.000 0.888 191 E CB 0.736 30.440 29.700 0.008 0.000 1.041 191 E HN 1.095 nan 8.360 nan 0.000 0.414 192 G N 1.765 110.575 108.800 0.017 0.000 2.727 192 G HA2 0.717 4.679 3.960 0.003 0.000 0.289 192 G HA3 0.717 4.679 3.960 0.003 0.000 0.289 192 G C -1.108 173.814 174.900 0.037 0.000 1.418 192 G CA -0.588 44.528 45.100 0.026 0.000 0.818 192 G HN 0.385 nan 8.290 nan 0.000 0.486 193 M N -0.214 119.420 119.600 0.057 0.000 2.562 193 M HA 0.514 4.996 4.480 0.003 0.000 0.281 193 M C -2.372 173.995 176.300 0.111 0.000 1.195 193 M CA -0.627 54.724 55.300 0.083 0.000 0.888 193 M CB 2.481 35.141 32.600 0.100 0.000 1.731 193 M HN 0.628 nan 8.290 nan 0.000 0.493 194 Q N 3.513 123.382 119.800 0.115 0.000 2.285 194 Q HA 0.616 4.958 4.340 0.003 0.000 0.269 194 Q C -2.166 173.921 176.000 0.144 0.000 1.030 194 Q CA -0.606 55.234 55.803 0.061 0.000 0.788 194 Q CB 1.959 30.690 28.738 -0.012 0.000 1.266 194 Q HN 0.580 nan 8.270 nan 0.000 0.438 195 F N 0.076 120.020 119.950 -0.009 0.000 2.577 195 F HA 0.526 5.055 4.527 0.003 0.000 0.318 195 F C -0.371 175.422 175.800 -0.012 0.000 1.065 195 F CA -1.286 56.709 58.000 -0.007 0.000 0.929 195 F CB 0.982 39.981 39.000 -0.003 0.000 1.237 195 F HN 0.278 nan 8.300 nan 0.000 0.468 196 D N 3.521 123.996 120.400 0.124 0.000 2.545 196 D HA 0.169 4.811 4.640 0.003 0.000 0.227 196 D C -0.270 176.054 176.300 0.040 0.000 1.150 196 D CA 0.340 54.354 54.000 0.023 0.000 1.046 196 D CB -0.115 40.713 40.800 0.047 0.000 1.098 196 D HN 0.319 nan 8.370 nan 0.000 0.502 197 R N 0.637 121.083 120.500 -0.089 0.000 2.508 197 R HA 0.421 4.763 4.340 0.003 0.000 0.283 197 R C 0.153 176.345 176.300 -0.182 0.000 1.120 197 R CA -0.667 55.410 56.100 -0.039 0.000 0.958 197 R CB 1.833 32.255 30.300 0.202 0.000 1.215 197 R HN 0.265 nan 8.270 nan 0.000 0.427 198 G N 1.226 109.913 108.800 -0.188 0.000 2.557 198 G HA2 0.440 4.402 3.960 0.003 0.000 0.302 198 G HA3 0.440 4.402 3.960 0.003 0.000 0.302 198 G C -0.520 174.244 174.900 -0.228 0.000 1.311 198 G CA -0.552 44.348 45.100 -0.333 0.000 1.030 198 G HN 0.433 nan 8.290 nan 0.000 0.509 199 Y N -1.236 119.072 120.300 0.014 0.000 2.683 199 Y HA 0.218 4.770 4.550 0.003 0.000 0.340 199 Y C 1.146 177.124 175.900 0.130 0.000 1.245 199 Y CA -0.958 57.179 58.100 0.062 0.000 1.485 199 Y CB 0.272 38.828 38.460 0.161 0.000 1.328 199 Y HN 0.178 nan 8.280 nan 0.000 0.603 200 L N 2.769 124.219 121.223 0.379 0.000 2.675 200 L HA 0.099 4.441 4.340 0.003 0.000 0.239 200 L C 0.077 177.205 176.870 0.431 0.000 1.151 200 L CA 0.760 55.803 54.840 0.339 0.000 0.905 200 L CB -1.064 41.154 42.059 0.266 0.000 1.057 200 L HN 0.918 nan 8.230 nan 0.000 0.435 201 S N -3.985 112.060 115.700 0.575 0.000 2.769 201 S HA 0.246 4.718 4.470 0.003 0.000 0.283 201 S C -2.969 171.673 174.600 0.070 0.000 0.936 201 S CA -1.226 57.165 58.200 0.317 0.000 0.893 201 S CB 0.878 64.194 63.200 0.193 0.000 1.125 201 S HN -0.256 nan 8.310 nan 0.000 0.464 202 P HA 0.415 nan 4.420 nan 0.000 0.335 202 P C 0.354 177.351 177.300 -0.506 0.000 1.379 202 P CA 0.553 63.257 63.100 -0.659 0.000 0.794 202 P CB -0.135 31.157 31.700 -0.681 0.000 1.849 203 Y N -4.826 115.276 120.300 -0.330 0.000 2.818 203 Y HA -0.308 4.244 4.550 0.004 0.000 0.487 203 Y C 1.890 177.640 175.900 -0.249 0.000 1.146 203 Y CA 1.525 59.442 58.100 -0.306 0.000 2.839 203 Y CB -3.093 35.122 38.460 -0.409 0.000 0.893 203 Y HN 0.102 nan 8.280 nan 0.000 0.545 204 F N 0.545 120.484 119.950 -0.017 0.000 2.250 204 F HA -0.069 4.460 4.527 0.003 0.000 0.301 204 F C 1.473 177.223 175.800 -0.084 0.000 1.077 204 F CA 0.818 58.798 58.000 -0.033 0.000 1.348 204 F CB -0.596 38.391 39.000 -0.022 0.000 1.040 204 F HN -0.005 nan 8.300 nan 0.000 0.509 205 I N 2.637 123.182 120.570 -0.041 0.000 2.818 205 I HA -0.163 4.009 4.170 0.003 0.000 0.285 205 I C 0.886 176.996 176.117 -0.011 0.000 1.160 205 I CA 0.200 61.454 61.300 -0.076 0.000 1.370 205 I CB -0.145 37.734 38.000 -0.200 0.000 1.440 205 I HN 0.199 nan 8.210 nan 0.000 0.555 206 N N 5.367 124.083 118.700 0.026 0.000 2.373 206 N HA -0.028 4.714 4.740 0.003 0.000 0.181 206 N C 0.094 175.613 175.510 0.014 0.000 1.082 206 N CA 0.351 53.417 53.050 0.027 0.000 0.885 206 N CB 0.262 38.774 38.487 0.041 0.000 0.977 206 N HN 0.448 nan 8.380 nan 0.000 0.462 207 K N 1.018 121.424 120.400 0.011 0.000 2.679 207 K HA 0.241 4.563 4.320 0.003 0.000 0.188 207 K C -2.099 174.501 176.600 -0.000 0.000 1.055 207 K CA -1.736 54.555 56.287 0.007 0.000 1.006 207 K CB 2.010 34.517 32.500 0.013 0.000 1.317 207 K HN 0.027 nan 8.250 nan 0.000 0.584 208 P HA -0.172 nan 4.420 nan 0.000 0.226 208 P C 0.259 177.551 177.300 -0.013 0.000 1.146 208 P CA 1.126 64.214 63.100 -0.020 0.000 0.773 208 P CB 0.501 32.185 31.700 -0.026 0.000 0.772 209 E N -0.195 120.000 120.200 -0.007 0.000 2.110 209 E HA -0.088 4.264 4.350 0.003 0.000 0.193 209 E C 1.572 178.168 176.600 -0.007 0.000 0.988 209 E CA 1.650 58.045 56.400 -0.008 0.000 0.804 209 E CB -0.967 28.730 29.700 -0.005 0.000 0.745 209 E HN 0.259 nan 8.360 nan 0.000 0.458 210 T N -1.398 113.158 114.554 0.002 0.000 3.044 210 T HA 0.273 4.625 4.350 0.003 0.000 0.260 210 T C 1.066 175.781 174.700 0.026 0.000 1.019 210 T CA 0.266 62.372 62.100 0.010 0.000 0.921 210 T CB 0.742 69.621 68.868 0.018 0.000 1.053 210 T HN 0.325 nan 8.240 nan 0.000 0.533 211 G N 1.843 110.654 108.800 0.019 0.000 2.283 211 G HA2 -0.051 3.911 3.960 0.003 0.000 0.280 211 G HA3 -0.051 3.911 3.960 0.003 0.000 0.280 211 G C 0.160 175.120 174.900 0.100 0.000 1.029 211 G CA 0.292 45.411 45.100 0.033 0.000 0.840 211 G HN 0.908 nan 8.290 nan 0.000 0.505 212 A N -1.638 121.233 122.820 0.085 0.000 2.437 212 A HA 0.937 5.259 4.320 0.003 0.000 0.292 212 A C -0.269 177.372 177.584 0.096 0.000 1.173 212 A CA -0.240 51.882 52.037 0.141 0.000 0.785 212 A CB 1.944 21.003 19.000 0.098 0.000 1.351 212 A HN 1.151 nan 8.150 nan 0.000 0.431 213 V N 0.738 120.729 119.914 0.128 0.000 2.459 213 V HA 0.562 4.684 4.120 0.003 0.000 0.295 213 V C -0.176 175.953 176.094 0.058 0.000 1.029 213 V CA -0.389 61.967 62.300 0.093 0.000 0.874 213 V CB 1.316 33.216 31.823 0.128 0.000 0.985 213 V HN 0.917 nan 8.190 nan 0.000 0.438 214 E N 4.135 124.359 120.200 0.041 0.000 2.234 214 E HA 0.700 5.052 4.350 0.003 0.000 0.266 214 E C -1.815 174.795 176.600 0.017 0.000 0.877 214 E CA -0.602 55.812 56.400 0.023 0.000 0.758 214 E CB 1.812 31.523 29.700 0.017 0.000 1.170 214 E HN 0.624 nan 8.360 nan 0.000 0.415 215 L N 3.076 124.303 121.223 0.006 0.000 2.381 215 L HA 0.523 4.865 4.340 0.003 0.000 0.268 215 L C -0.561 176.299 176.870 -0.016 0.000 0.997 215 L CA -0.851 53.988 54.840 -0.002 0.000 0.818 215 L CB 2.177 44.235 42.059 -0.003 0.000 1.310 215 L HN 0.520 nan 8.230 nan 0.000 0.416 216 E N 1.032 121.216 120.200 -0.026 0.000 2.158 216 E HA 0.327 4.679 4.350 0.003 0.000 0.271 216 E C -0.471 176.085 176.600 -0.073 0.000 0.911 216 E CA -0.584 55.792 56.400 -0.040 0.000 0.767 216 E CB 1.706 31.388 29.700 -0.030 0.000 1.120 216 E HN 0.603 nan 8.360 nan 0.000 0.405 217 S N 1.966 117.613 115.700 -0.090 0.000 3.550 217 S HA -0.130 4.342 4.470 0.003 0.000 0.372 217 S C -2.153 172.300 174.600 -0.245 0.000 0.966 217 S CA 0.418 58.528 58.200 -0.150 0.000 1.229 217 S CB -1.393 61.721 63.200 -0.143 0.000 0.917 217 S HN 0.488 nan 8.310 nan 0.000 0.496 218 P HA 0.585 nan 4.420 nan 0.000 0.283 218 P C -0.226 176.927 177.300 -0.245 0.000 1.271 218 P CA -0.756 62.224 63.100 -0.201 0.000 0.841 218 P CB 0.610 32.273 31.700 -0.061 0.000 1.122 219 F N 0.074 120.030 119.950 0.010 0.000 2.379 219 F HA 0.409 4.938 4.527 0.004 0.000 0.332 219 F C 0.881 176.687 175.800 0.009 0.000 1.096 219 F CA -0.332 57.673 58.000 0.009 0.000 1.105 219 F CB 0.606 39.611 39.000 0.008 0.000 1.189 219 F HN 0.021 nan 8.300 nan 0.000 0.515 220 I N 4.641 125.342 120.570 0.218 0.000 2.390 220 I HA 0.197 4.369 4.170 0.003 0.000 0.283 220 I C -1.055 175.117 176.117 0.092 0.000 1.016 220 I CA -0.869 60.504 61.300 0.122 0.000 1.151 220 I CB 1.421 39.474 38.000 0.088 0.000 1.293 220 I HN 0.268 nan 8.210 nan 0.000 0.458 221 L N 8.344 129.608 121.223 0.069 0.000 2.315 221 L HA 0.339 4.681 4.340 0.003 0.000 0.283 221 L C -0.592 176.293 176.870 0.024 0.000 1.089 221 L CA 0.292 55.155 54.840 0.037 0.000 0.833 221 L CB 0.409 42.485 42.059 0.028 0.000 1.170 221 L HN 0.479 nan 8.230 nan 0.000 0.442 222 L N 6.887 128.117 121.223 0.012 0.000 2.417 222 L HA 0.540 4.882 4.340 0.003 0.000 0.258 222 L C 0.242 177.107 176.870 -0.008 0.000 1.088 222 L CA -0.340 54.498 54.840 -0.004 0.000 0.975 222 L CB 0.512 42.563 42.059 -0.013 0.000 1.341 222 L HN 0.784 nan 8.230 nan 0.000 0.431 223 A N 0.734 123.552 122.820 -0.003 0.000 2.276 223 A HA 0.276 4.598 4.320 0.003 0.000 0.300 223 A C -0.015 177.566 177.584 -0.005 0.000 1.235 223 A CA -0.427 51.609 52.037 -0.002 0.000 0.867 223 A CB 0.435 19.439 19.000 0.005 0.000 1.137 223 A HN 0.591 nan 8.150 nan 0.000 0.527 224 D N 2.320 122.715 120.400 -0.008 0.000 2.896 224 D HA 0.341 4.983 4.640 0.003 0.000 0.240 224 D C 0.061 176.362 176.300 0.000 0.000 1.193 224 D CA 0.154 54.149 54.000 -0.009 0.000 0.983 224 D CB -0.603 40.188 40.800 -0.015 0.000 1.074 224 D HN 0.643 nan 8.370 nan 0.000 0.496 225 K N -0.945 119.459 120.400 0.007 0.000 2.809 225 K HA 0.271 4.593 4.320 0.003 0.000 0.293 225 K C -1.227 175.386 176.600 0.021 0.000 1.061 225 K CA -1.169 55.127 56.287 0.014 0.000 0.837 225 K CB 0.654 33.161 32.500 0.011 0.000 1.524 225 K HN -0.184 nan 8.250 nan 0.000 0.370 226 K N 0.941 121.355 120.400 0.024 0.000 2.185 226 K HA 0.424 4.746 4.320 0.003 0.000 0.271 226 K C -0.519 176.098 176.600 0.028 0.000 1.013 226 K CA -0.489 55.817 56.287 0.030 0.000 0.943 226 K CB 0.761 33.281 32.500 0.032 0.000 0.998 226 K HN 0.374 nan 8.250 nan 0.000 0.468 227 I N 2.063 122.654 120.570 0.034 0.000 2.382 227 I HA 0.077 4.249 4.170 0.003 0.000 0.285 227 I C 0.328 176.467 176.117 0.037 0.000 1.007 227 I CA -0.093 61.227 61.300 0.033 0.000 1.142 227 I CB 1.776 39.797 38.000 0.035 0.000 1.289 227 I HN 0.643 nan 8.210 nan 0.000 0.453 228 S N 3.311 119.029 115.700 0.031 0.000 2.566 228 S HA 0.190 4.662 4.470 0.003 0.000 0.234 228 S C 0.688 175.304 174.600 0.027 0.000 1.075 228 S CA -0.021 58.197 58.200 0.030 0.000 0.926 228 S CB 0.222 63.438 63.200 0.026 0.000 0.811 228 S HN 0.582 nan 8.310 nan 0.000 0.518 229 N N 1.925 120.639 118.700 0.022 0.000 2.434 229 N HA 0.286 5.028 4.740 0.003 0.000 0.272 229 N C 0.516 176.039 175.510 0.020 0.000 1.040 229 N CA -0.092 52.970 53.050 0.019 0.000 0.956 229 N CB 1.675 40.171 38.487 0.014 0.000 1.108 229 N HN 0.173 nan 8.380 nan 0.000 0.481 230 I N 2.808 123.391 120.570 0.020 0.000 2.493 230 I HA -0.203 3.969 4.170 0.003 0.000 0.254 230 I C 1.958 178.085 176.117 0.016 0.000 1.160 230 I CA 0.939 62.252 61.300 0.021 0.000 1.445 230 I CB 0.212 38.224 38.000 0.020 0.000 1.086 230 I HN 0.425 nan 8.210 nan 0.000 0.433 231 R N 0.937 121.444 120.500 0.012 0.000 2.134 231 R HA -0.267 4.075 4.340 0.003 0.000 0.248 231 R C 2.009 178.313 176.300 0.007 0.000 1.143 231 R CA 2.378 58.483 56.100 0.008 0.000 0.957 231 R CB -0.642 29.662 30.300 0.006 0.000 0.867 231 R HN 0.559 nan 8.270 nan 0.000 0.441 232 E N -0.090 120.115 120.200 0.008 0.000 2.118 232 E HA -0.196 4.156 4.350 0.003 0.000 0.195 232 E C 2.011 178.614 176.600 0.005 0.000 0.992 232 E CA 1.191 57.594 56.400 0.006 0.000 0.804 232 E CB -0.044 29.661 29.700 0.008 0.000 0.741 232 E HN 0.283 nan 8.360 nan 0.000 0.458 233 M N 0.215 119.821 119.600 0.010 0.000 2.288 233 M HA -0.014 4.468 4.480 0.003 0.000 0.266 233 M C 2.336 178.640 176.300 0.006 0.000 1.072 233 M CA 0.895 56.202 55.300 0.010 0.000 1.132 233 M CB -0.778 31.834 32.600 0.021 0.000 1.386 233 M HN 0.140 nan 8.290 nan 0.000 0.432 234 L N 0.733 121.960 121.223 0.007 0.000 2.030 234 L HA -0.271 4.071 4.340 0.003 0.000 0.222 234 L C -0.181 176.687 176.870 -0.003 0.000 1.082 234 L CA 2.049 56.891 54.840 0.004 0.000 0.785 234 L CB -2.669 39.392 42.059 0.003 0.000 0.895 234 L HN 0.205 nan 8.230 nan 0.000 0.439 235 P HA -0.119 nan 4.420 nan 0.000 0.215 235 P C 1.857 179.141 177.300 -0.026 0.000 1.157 235 P CA 1.550 64.641 63.100 -0.016 0.000 0.863 235 P CB 0.015 31.705 31.700 -0.016 0.000 0.787 236 V N 0.324 120.221 119.914 -0.028 0.000 2.453 236 V HA -0.167 3.955 4.120 0.003 0.000 0.247 236 V C 2.886 178.957 176.094 -0.038 0.000 1.048 236 V CA 1.262 63.535 62.300 -0.045 0.000 1.049 236 V CB -1.240 30.559 31.823 -0.040 0.000 0.672 236 V HN -0.021 nan 8.190 nan 0.000 0.457 237 L N -0.121 121.096 121.223 -0.011 0.000 2.079 237 L HA -0.211 4.131 4.340 0.003 0.000 0.210 237 L C 2.587 179.459 176.870 0.004 0.000 1.081 237 L CA 1.772 56.616 54.840 0.007 0.000 0.752 237 L CB -0.608 41.463 42.059 0.019 0.000 0.896 237 L HN 0.412 nan 8.230 nan 0.000 0.433 238 E N 0.072 120.268 120.200 -0.005 0.000 2.107 238 E HA -0.153 4.199 4.350 0.003 0.000 0.191 238 E C 2.321 178.911 176.600 -0.017 0.000 0.982 238 E CA 0.965 57.362 56.400 -0.005 0.000 0.809 238 E CB -0.151 29.546 29.700 -0.006 0.000 0.756 238 E HN 0.482 nan 8.360 nan 0.000 0.459 239 A N 1.002 123.796 122.820 -0.043 0.000 1.972 239 A HA -0.123 4.199 4.320 0.003 0.000 0.219 239 A C 2.360 179.889 177.584 -0.092 0.000 1.169 239 A CA 1.056 53.048 52.037 -0.076 0.000 0.635 239 A CB -0.303 18.628 19.000 -0.115 0.000 0.810 239 A HN 0.120 nan 8.150 nan 0.000 0.446 240 V N -0.712 119.162 119.914 -0.067 0.000 3.235 240 V HA -0.023 4.099 4.120 0.003 0.000 0.259 240 V C 2.805 178.944 176.094 0.076 0.000 1.133 240 V CA 1.064 63.365 62.300 0.002 0.000 1.128 240 V CB -0.724 31.129 31.823 0.051 0.000 0.757 240 V HN 0.575 nan 8.190 nan 0.000 0.469 241 A N 0.097 122.941 122.820 0.040 0.000 1.940 241 A HA -0.140 4.182 4.320 0.003 0.000 0.219 241 A C 1.572 179.187 177.584 0.052 0.000 1.176 241 A CA 1.270 53.334 52.037 0.045 0.000 0.631 241 A CB -0.178 18.838 19.000 0.026 0.000 0.814 241 A HN 0.536 nan 8.150 nan 0.000 0.446 242 K N -2.945 117.481 120.400 0.044 0.000 2.318 242 K HA 0.477 4.799 4.320 0.003 0.000 0.243 242 K C 1.059 177.716 176.600 0.095 0.000 1.047 242 K CA 0.130 56.447 56.287 0.050 0.000 0.937 242 K CB 0.232 32.748 32.500 0.028 0.000 1.225 242 K HN 0.660 nan 8.250 nan 0.000 0.506 243 A N -0.047 122.830 122.820 0.096 0.000 3.768 243 A HA -0.219 4.103 4.320 0.003 0.000 0.270 243 A C 1.125 178.785 177.584 0.126 0.000 1.019 243 A CA 1.532 53.655 52.037 0.143 0.000 1.058 243 A CB -2.487 16.677 19.000 0.274 0.000 1.085 243 A HN 1.363 nan 8.150 nan 0.000 0.857 244 G N -1.000 107.862 108.800 0.103 0.000 2.395 244 G HA2 -0.260 3.702 3.960 0.003 0.000 0.300 244 G HA3 -0.260 3.702 3.960 0.003 0.000 0.300 244 G C -0.076 174.863 174.900 0.065 0.000 0.998 244 G CA 1.484 46.628 45.100 0.074 0.000 1.046 244 G HN 1.159 nan 8.290 nan 0.000 0.513 245 K N 0.473 120.940 120.400 0.111 0.000 2.318 245 K HA 0.523 4.845 4.320 0.003 0.000 0.249 245 K C -2.286 174.368 176.600 0.089 0.000 0.942 245 K CA -2.067 54.239 56.287 0.032 0.000 0.808 245 K CB 2.888 35.288 32.500 -0.166 0.000 1.189 245 K HN 0.068 nan 8.250 nan 0.000 0.428 246 P HA 0.139 nan 4.420 nan 0.000 0.274 246 P C -1.170 176.187 177.300 0.095 0.000 1.246 246 P CA -0.576 62.558 63.100 0.058 0.000 0.795 246 P CB 0.761 32.474 31.700 0.023 0.000 1.006 247 L N 1.929 123.212 121.223 0.099 0.000 2.365 247 L HA 0.534 4.876 4.340 0.003 0.000 0.273 247 L C -1.309 175.592 176.870 0.052 0.000 1.000 247 L CA -0.985 53.925 54.840 0.115 0.000 0.819 247 L CB 1.563 43.695 42.059 0.122 0.000 1.284 247 L HN 0.171 nan 8.230 nan 0.000 0.418 248 L N 6.156 127.411 121.223 0.053 0.000 2.298 248 L HA 0.584 4.926 4.340 0.003 0.000 0.284 248 L C -1.131 175.753 176.870 0.024 0.000 1.013 248 L CA -0.213 54.636 54.840 0.015 0.000 0.824 248 L CB 1.070 43.148 42.059 0.031 0.000 1.221 248 L HN 0.425 nan 8.230 nan 0.000 0.418 249 I N 7.248 127.812 120.570 -0.010 0.000 2.301 249 I HA 0.245 4.417 4.170 0.003 0.000 0.292 249 I C 0.059 176.190 176.117 0.023 0.000 1.046 249 I CA -0.039 61.265 61.300 0.007 0.000 1.282 249 I CB 0.783 38.781 38.000 -0.004 0.000 1.409 249 I HN 0.577 nan 8.210 nan 0.000 0.484 250 I N 6.213 126.805 120.570 0.037 0.000 2.523 250 I HA 0.387 4.559 4.170 0.003 0.000 0.281 250 I C 0.580 176.707 176.117 0.017 0.000 1.126 250 I CA -0.164 61.163 61.300 0.045 0.000 1.187 250 I CB 0.648 38.669 38.000 0.036 0.000 1.478 250 I HN 0.598 nan 8.210 nan 0.000 0.522 251 A N 3.328 126.164 122.820 0.027 0.000 2.284 251 A HA 0.396 4.718 4.320 0.003 0.000 0.317 251 A C 1.154 178.754 177.584 0.027 0.000 1.120 251 A CA -0.476 51.574 52.037 0.021 0.000 0.900 251 A CB 0.969 19.985 19.000 0.027 0.000 1.319 251 A HN 0.633 nan 8.150 nan 0.000 0.494 252 E N -0.888 119.328 120.200 0.025 0.000 2.204 252 E HA -0.098 4.254 4.350 0.003 0.000 0.195 252 E C -0.568 176.061 176.600 0.048 0.000 0.990 252 E CA 1.402 57.823 56.400 0.034 0.000 0.821 252 E CB 0.115 29.835 29.700 0.032 0.000 0.750 252 E HN 0.641 nan 8.360 nan 0.000 0.477 253 D N -2.222 118.207 120.400 0.049 0.000 2.954 253 D HA 0.019 4.661 4.640 0.003 0.000 0.260 253 D C -1.963 174.372 176.300 0.058 0.000 1.072 253 D CA -0.443 53.592 54.000 0.058 0.000 0.735 253 D CB 1.146 41.980 40.800 0.056 0.000 1.934 253 D HN -0.136 nan 8.370 nan 0.000 0.458 254 V N 3.198 123.156 119.914 0.072 0.000 2.304 254 V HA 0.395 4.517 4.120 0.003 0.000 0.278 254 V C 0.237 176.382 176.094 0.085 0.000 1.018 254 V CA -0.579 61.769 62.300 0.079 0.000 0.814 254 V CB 1.061 32.943 31.823 0.098 0.000 1.021 254 V HN 0.440 nan 8.190 nan 0.000 0.440 255 E N 2.655 122.895 120.200 0.067 0.000 2.345 255 E HA 0.364 4.716 4.350 0.003 0.000 0.259 255 E C 1.464 178.100 176.600 0.060 0.000 1.117 255 E CA 0.165 56.602 56.400 0.061 0.000 0.913 255 E CB 0.981 30.709 29.700 0.046 0.000 1.057 255 E HN 0.655 nan 8.360 nan 0.000 0.432 256 G N 1.638 110.470 108.800 0.053 0.000 2.864 256 G HA2 -0.447 3.515 3.960 0.003 0.000 0.250 256 G HA3 -0.447 3.515 3.960 0.003 0.000 0.250 256 G C 1.294 176.216 174.900 0.038 0.000 1.154 256 G CA 1.443 46.569 45.100 0.044 0.000 0.755 256 G HN 0.668 nan 8.290 nan 0.000 0.697 257 E N 1.056 121.274 120.200 0.030 0.000 2.045 257 E HA -0.266 4.086 4.350 0.003 0.000 0.212 257 E C 2.970 179.589 176.600 0.032 0.000 1.039 257 E CA 2.127 58.542 56.400 0.025 0.000 0.860 257 E CB -0.919 28.794 29.700 0.022 0.000 0.776 257 E HN 0.412 nan 8.360 nan 0.000 0.467 258 A N 0.996 123.840 122.820 0.041 0.000 1.883 258 A HA -0.193 4.129 4.320 0.003 0.000 0.217 258 A C 2.376 180.005 177.584 0.075 0.000 1.186 258 A CA 1.833 53.901 52.037 0.052 0.000 0.624 258 A CB -0.894 18.138 19.000 0.053 0.000 0.822 258 A HN 0.360 nan 8.150 nan 0.000 0.444 259 L N -0.137 121.141 121.223 0.092 0.000 2.012 259 L HA -0.124 4.218 4.340 0.003 0.000 0.210 259 L C 2.728 179.652 176.870 0.089 0.000 1.073 259 L CA 2.368 57.290 54.840 0.137 0.000 0.748 259 L CB -0.894 41.252 42.059 0.144 0.000 0.891 259 L HN 0.373 nan 8.230 nan 0.000 0.431 260 A N -1.637 121.207 122.820 0.040 0.000 1.917 260 A HA -0.257 4.065 4.320 0.003 0.000 0.219 260 A C 2.267 179.837 177.584 -0.024 0.000 1.182 260 A CA 2.541 54.571 52.037 -0.011 0.000 0.633 260 A CB -1.304 17.689 19.000 -0.012 0.000 0.819 260 A HN 0.553 nan 8.150 nan 0.000 0.448 261 T N 0.549 115.108 114.554 0.008 0.000 2.708 261 T HA -0.097 4.255 4.350 0.003 0.000 0.266 261 T C 1.822 176.535 174.700 0.022 0.000 1.037 261 T CA 1.498 63.602 62.100 0.008 0.000 1.146 261 T CB -0.443 68.438 68.868 0.022 0.000 0.865 261 T HN 0.387 nan 8.240 nan 0.000 0.435 262 L N 0.888 122.155 121.223 0.074 0.000 2.042 262 L HA -0.107 4.235 4.340 0.003 0.000 0.210 262 L C 2.667 179.594 176.870 0.095 0.000 1.076 262 L CA 0.941 55.868 54.840 0.144 0.000 0.749 262 L CB -0.833 41.391 42.059 0.275 0.000 0.893 262 L HN 0.156 nan 8.230 nan 0.000 0.432 263 V N -0.864 119.023 119.914 -0.045 0.000 2.427 263 V HA -0.211 3.911 4.120 0.003 0.000 0.248 263 V C 2.350 178.306 176.094 -0.229 0.000 1.051 263 V CA 1.374 63.507 62.300 -0.279 0.000 1.048 263 V CB -0.197 31.400 31.823 -0.376 0.000 0.666 263 V HN 0.212 nan 8.190 nan 0.000 0.456 264 V N 0.420 120.243 119.914 -0.150 0.000 2.346 264 V HA -0.198 3.924 4.120 0.003 0.000 0.244 264 V C 2.061 178.112 176.094 -0.071 0.000 1.037 264 V CA 2.180 64.403 62.300 -0.128 0.000 1.029 264 V CB -0.900 30.866 31.823 -0.095 0.000 0.663 264 V HN 0.597 nan 8.190 nan 0.000 0.454 265 N N 0.735 119.418 118.700 -0.029 0.000 2.080 265 N HA -0.166 4.576 4.740 0.003 0.000 0.189 265 N C 1.874 177.391 175.510 0.013 0.000 1.036 265 N CA 1.851 54.901 53.050 -0.000 0.000 0.846 265 N CB -0.263 38.237 38.487 0.023 0.000 1.015 265 N HN 0.629 nan 8.380 nan 0.000 0.423 266 T N -1.100 113.476 114.554 0.037 0.000 3.051 266 T HA -0.046 4.306 4.350 0.003 0.000 0.269 266 T C 1.625 176.338 174.700 0.021 0.000 1.127 266 T CA 0.606 62.745 62.100 0.063 0.000 1.107 266 T CB -0.039 68.922 68.868 0.155 0.000 0.898 266 T HN 0.048 nan 8.240 nan 0.000 0.517 267 M N 0.791 120.373 119.600 -0.030 0.000 2.447 267 M HA 0.296 4.778 4.480 0.003 0.000 0.264 267 M C 1.687 177.968 176.300 -0.032 0.000 1.095 267 M CA 0.923 56.190 55.300 -0.056 0.000 1.125 267 M CB 0.005 32.528 32.600 -0.129 0.000 1.389 267 M HN 0.061 nan 8.290 nan 0.000 0.459 268 R N -0.911 119.576 120.500 -0.021 0.000 2.552 268 R HA 0.394 4.736 4.340 0.003 0.000 0.314 268 R C 1.022 177.323 176.300 0.001 0.000 1.041 268 R CA 0.473 56.566 56.100 -0.013 0.000 1.076 268 R CB -0.097 30.194 30.300 -0.016 0.000 1.290 268 R HN 0.505 nan 8.270 nan 0.000 0.563 269 G N 1.668 110.474 108.800 0.010 0.000 2.196 269 G HA2 -0.313 3.649 3.960 0.003 0.000 0.268 269 G HA3 -0.313 3.649 3.960 0.003 0.000 0.268 269 G C 0.393 175.307 174.900 0.023 0.000 0.975 269 G CA 0.104 45.215 45.100 0.019 0.000 0.648 269 G HN 0.380 nan 8.290 nan 0.000 0.538 270 I N 1.754 122.336 120.570 0.020 0.000 2.455 270 I HA 0.323 4.495 4.170 0.003 0.000 0.303 270 I C 0.820 176.959 176.117 0.037 0.000 1.180 270 I CA -0.091 61.223 61.300 0.024 0.000 1.469 270 I CB -0.296 37.713 38.000 0.016 0.000 1.480 270 I HN 0.150 nan 8.210 nan 0.000 0.669 271 V N 4.168 124.107 119.914 0.042 0.000 3.511 271 V HA -0.230 3.892 4.120 0.003 0.000 0.502 271 V C -0.048 176.087 176.094 0.069 0.000 0.682 271 V CA 0.250 62.584 62.300 0.056 0.000 2.051 271 V CB -0.891 30.965 31.823 0.056 0.000 2.482 271 V HN 0.716 nan 8.190 nan 0.000 0.508 272 K N 4.235 124.679 120.400 0.072 0.000 2.267 272 K HA 0.718 5.040 4.320 0.003 0.000 0.282 272 K C -0.499 176.155 176.600 0.090 0.000 1.078 272 K CA -0.229 56.108 56.287 0.084 0.000 0.903 272 K CB 1.574 34.114 32.500 0.067 0.000 1.111 272 K HN 0.559 nan 8.250 nan 0.000 0.475 273 V N 1.463 121.449 119.914 0.119 0.000 2.841 273 V HA 0.821 4.943 4.120 0.003 0.000 0.310 273 V C -0.859 175.245 176.094 0.018 0.000 1.090 273 V CA -1.105 61.242 62.300 0.078 0.000 0.930 273 V CB 2.048 33.925 31.823 0.090 0.000 1.014 273 V HN 0.761 nan 8.190 nan 0.000 0.425 274 A N 2.886 125.582 122.820 -0.208 0.000 2.414 274 A HA 1.020 5.342 4.320 0.003 0.000 0.306 274 A C -0.508 176.735 177.584 -0.568 0.000 1.054 274 A CA -0.260 51.340 52.037 -0.728 0.000 0.724 274 A CB 1.909 20.654 19.000 -0.426 0.000 1.267 274 A HN 1.573 nan 8.150 nan 0.000 0.418 275 A N 0.819 123.161 122.820 -0.796 0.000 2.386 275 A HA 0.847 5.169 4.320 0.003 0.000 0.311 275 A C -0.450 177.052 177.584 -0.136 0.000 1.068 275 A CA -0.121 51.747 52.037 -0.282 0.000 0.743 275 A CB 1.337 20.269 19.000 -0.114 0.000 1.258 275 A HN 2.309 nan 8.150 nan 0.000 0.429 276 V N -0.642 119.265 119.914 -0.011 0.000 2.971 276 V HA 0.605 4.727 4.120 0.003 0.000 0.309 276 V C -0.545 175.616 176.094 0.111 0.000 1.130 276 V CA -1.223 61.115 62.300 0.063 0.000 0.964 276 V CB 1.448 33.317 31.823 0.076 0.000 1.029 276 V HN 0.887 nan 8.190 nan 0.000 0.427 277 K N 2.092 122.564 120.400 0.120 0.000 2.276 277 K HA 0.628 4.950 4.320 0.003 0.000 0.259 277 K C 0.463 177.150 176.600 0.145 0.000 1.001 277 K CA 0.364 56.719 56.287 0.114 0.000 0.927 277 K CB 1.004 33.564 32.500 0.099 0.000 0.969 277 K HN 1.138 nan 8.250 nan 0.000 0.490 278 A N 3.575 126.435 122.820 0.067 0.000 2.371 278 A HA 0.259 4.581 4.320 0.003 0.000 0.257 278 A C -2.066 175.518 177.584 -0.001 0.000 1.089 278 A CA -1.304 50.718 52.037 -0.025 0.000 0.794 278 A CB -0.251 18.720 19.000 -0.048 0.000 1.029 278 A HN 0.471 nan 8.150 nan 0.000 0.488 279 P HA 0.337 nan 4.420 nan 0.000 0.269 279 P C 0.722 178.043 177.300 0.035 0.000 1.209 279 P CA 1.451 64.551 63.100 0.000 0.000 0.776 279 P CB 0.507 32.117 31.700 -0.150 0.000 0.876 280 G N 1.888 110.761 108.800 0.122 0.000 2.697 280 G HA2 -0.053 3.909 3.960 0.003 0.000 0.240 280 G HA3 -0.053 3.909 3.960 0.003 0.000 0.240 280 G C -0.799 174.275 174.900 0.290 0.000 1.346 280 G CA 0.118 45.334 45.100 0.194 0.000 0.887 280 G HN 0.786 nan 8.290 nan 0.000 0.569 281 F N -2.630 117.330 119.950 0.017 0.000 2.686 281 F HA 0.794 5.323 4.527 0.003 0.000 0.311 281 F C 0.916 176.728 175.800 0.020 0.000 1.128 281 F CA 0.332 58.343 58.000 0.019 0.000 0.946 281 F CB 0.951 39.967 39.000 0.028 0.000 1.336 281 F HN 2.508 nan 8.300 nan 0.000 0.457 282 G N 1.519 110.247 108.800 -0.119 0.000 2.531 282 G HA2 -0.278 3.684 3.960 0.003 0.000 0.274 282 G HA3 -0.278 3.684 3.960 0.003 0.000 0.274 282 G C 0.284 175.082 174.900 -0.169 0.000 1.159 282 G CA 0.560 45.533 45.100 -0.211 0.000 0.969 282 G HN 0.853 nan 8.290 nan 0.000 0.554 283 D N 1.132 121.416 120.400 -0.193 0.000 2.085 283 D HA -0.076 4.566 4.640 0.003 0.000 0.199 283 D C 2.535 178.757 176.300 -0.129 0.000 0.981 283 D CA 1.618 55.542 54.000 -0.126 0.000 0.834 283 D CB -0.361 40.376 40.800 -0.104 0.000 0.992 283 D HN 0.713 nan 8.370 nan 0.000 0.457 284 R N 1.529 121.928 120.500 -0.168 0.000 2.185 284 R HA -0.148 4.194 4.340 0.003 0.000 0.247 284 R C 2.200 178.432 176.300 -0.113 0.000 1.159 284 R CA 1.235 57.252 56.100 -0.139 0.000 0.988 284 R CB -0.500 29.704 30.300 -0.160 0.000 0.871 284 R HN 0.104 nan 8.270 nan 0.000 0.458 285 R N 1.603 122.035 120.500 -0.113 0.000 2.080 285 R HA -0.156 4.186 4.340 0.003 0.000 0.236 285 R C 1.704 177.961 176.300 -0.072 0.000 1.137 285 R CA 2.178 58.236 56.100 -0.070 0.000 0.943 285 R CB -0.108 30.172 30.300 -0.032 0.000 0.846 285 R HN 0.331 nan 8.270 nan 0.000 0.431 286 K N 0.011 120.372 120.400 -0.065 0.000 2.057 286 K HA -0.095 4.227 4.320 0.003 0.000 0.207 286 K C 2.187 178.750 176.600 -0.063 0.000 1.049 286 K CA 1.456 57.709 56.287 -0.057 0.000 0.931 286 K CB -0.216 32.256 32.500 -0.047 0.000 0.714 286 K HN 0.260 nan 8.250 nan 0.000 0.440 287 A N 1.367 124.147 122.820 -0.068 0.000 1.902 287 A HA -0.166 4.156 4.320 0.003 0.000 0.217 287 A C 2.149 179.689 177.584 -0.073 0.000 1.181 287 A CA 1.606 53.604 52.037 -0.065 0.000 0.623 287 A CB -0.475 18.485 19.000 -0.067 0.000 0.818 287 A HN 0.196 nan 8.150 nan 0.000 0.443 288 M N -1.078 118.469 119.600 -0.088 0.000 2.200 288 M HA 0.024 4.506 4.480 0.003 0.000 0.265 288 M C 2.192 178.410 176.300 -0.136 0.000 1.066 288 M CA 1.042 56.277 55.300 -0.108 0.000 1.127 288 M CB -0.326 32.203 32.600 -0.118 0.000 1.379 288 M HN 0.442 nan 8.290 nan 0.000 0.420 289 L N 0.302 121.448 121.223 -0.129 0.000 2.187 289 L HA -0.261 4.081 4.340 0.003 0.000 0.213 289 L C 2.547 179.359 176.870 -0.097 0.000 1.100 289 L CA 1.372 56.132 54.840 -0.133 0.000 0.765 289 L CB -0.183 41.818 42.059 -0.096 0.000 0.904 289 L HN 0.332 nan 8.230 nan 0.000 0.437 290 Q N -0.003 119.752 119.800 -0.076 0.000 2.083 290 Q HA -0.202 4.140 4.340 0.003 0.000 0.198 290 Q C 1.724 177.692 176.000 -0.053 0.000 0.969 290 Q CA 1.751 57.521 55.803 -0.055 0.000 0.838 290 Q CB -0.129 28.581 28.738 -0.046 0.000 0.900 290 Q HN 0.441 nan 8.270 nan 0.000 0.436 291 D N -0.018 120.344 120.400 -0.063 0.000 2.158 291 D HA -0.172 4.470 4.640 0.003 0.000 0.197 291 D C 1.828 178.099 176.300 -0.049 0.000 0.995 291 D CA 1.390 55.358 54.000 -0.052 0.000 0.846 291 D CB -0.063 40.702 40.800 -0.058 0.000 0.941 291 D HN 0.391 nan 8.370 nan 0.000 0.456 292 I N 1.220 121.745 120.570 -0.075 0.000 2.252 292 I HA -0.231 3.941 4.170 0.003 0.000 0.245 292 I C 2.615 178.716 176.117 -0.028 0.000 1.102 292 I CA 0.788 62.051 61.300 -0.061 0.000 1.385 292 I CB -0.259 37.669 38.000 -0.119 0.000 1.064 292 I HN -0.087 nan 8.210 nan 0.000 0.414 293 A N 0.804 123.605 122.820 -0.032 0.000 1.865 293 A HA -0.221 4.101 4.320 0.003 0.000 0.217 293 A C 2.388 179.968 177.584 -0.006 0.000 1.191 293 A CA 2.589 54.618 52.037 -0.014 0.000 0.623 293 A CB -1.233 17.756 19.000 -0.019 0.000 0.826 293 A HN 0.376 nan 8.150 nan 0.000 0.444 294 T N 0.314 114.860 114.554 -0.012 0.000 2.803 294 T HA -0.130 4.222 4.350 0.003 0.000 0.269 294 T C 1.771 176.470 174.700 -0.001 0.000 1.052 294 T CA 1.343 63.439 62.100 -0.007 0.000 1.136 294 T CB -0.240 68.621 68.868 -0.012 0.000 0.864 294 T HN 0.289 nan 8.240 nan 0.000 0.467 295 L N 1.712 122.935 121.223 -0.000 0.000 2.095 295 L HA 0.016 4.358 4.340 0.003 0.000 0.204 295 L C 2.395 179.274 176.870 0.015 0.000 1.080 295 L CA 2.125 56.969 54.840 0.008 0.000 0.759 295 L CB -1.274 40.791 42.059 0.011 0.000 0.914 295 L HN 0.417 nan 8.230 nan 0.000 0.439 296 T N -3.692 110.873 114.554 0.018 0.000 3.107 296 T HA 0.221 4.573 4.350 0.003 0.000 0.249 296 T C 1.259 175.978 174.700 0.033 0.000 1.096 296 T CA 0.382 62.499 62.100 0.028 0.000 1.012 296 T CB -0.171 68.720 68.868 0.038 0.000 0.977 296 T HN 0.536 nan 8.240 nan 0.000 0.527 297 G N 0.552 109.366 108.800 0.024 0.000 2.246 297 G HA2 0.003 3.965 3.960 0.003 0.000 0.273 297 G HA3 0.003 3.965 3.960 0.003 0.000 0.273 297 G C 0.360 175.280 174.900 0.032 0.000 1.055 297 G CA -0.125 44.990 45.100 0.026 0.000 0.851 297 G HN 1.017 nan 8.290 nan 0.000 0.500 298 G N -1.715 107.101 108.800 0.027 0.000 2.642 298 G HA2 0.791 4.753 3.960 0.003 0.000 0.291 298 G HA3 0.791 4.753 3.960 0.003 0.000 0.291 298 G C -0.442 174.464 174.900 0.010 0.000 1.345 298 G CA 0.191 45.307 45.100 0.027 0.000 1.043 298 G HN 0.731 nan 8.290 nan 0.000 0.528 299 T N 0.202 114.758 114.554 0.004 0.000 2.937 299 T HA 0.383 4.735 4.350 0.003 0.000 0.297 299 T C -0.180 174.515 174.700 -0.008 0.000 0.991 299 T CA -0.291 61.806 62.100 -0.004 0.000 0.990 299 T CB 1.581 70.445 68.868 -0.006 0.000 0.991 299 T HN 0.384 nan 8.240 nan 0.000 0.440 300 V N 4.707 124.613 119.914 -0.013 0.000 2.540 300 V HA 0.154 4.276 4.120 0.003 0.000 0.297 300 V C 0.522 176.608 176.094 -0.014 0.000 1.024 300 V CA 0.082 62.373 62.300 -0.016 0.000 1.105 300 V CB 0.002 31.812 31.823 -0.023 0.000 0.938 300 V HN 0.783 nan 8.190 nan 0.000 0.482 301 I N 5.436 125.999 120.570 -0.012 0.000 2.317 301 I HA 0.216 4.388 4.170 0.003 0.000 0.286 301 I C 0.520 176.632 176.117 -0.008 0.000 1.119 301 I CA 0.112 61.406 61.300 -0.010 0.000 1.228 301 I CB 0.448 38.443 38.000 -0.009 0.000 1.476 301 I HN 0.733 nan 8.210 nan 0.000 0.514 302 S N 2.464 118.158 115.700 -0.010 0.000 2.525 302 S HA 0.366 4.838 4.470 0.003 0.000 0.290 302 S C 0.654 175.251 174.600 -0.006 0.000 1.152 302 S CA -0.803 57.392 58.200 -0.008 0.000 1.072 302 S CB 2.001 65.194 63.200 -0.011 0.000 1.027 302 S HN 0.523 nan 8.310 nan 0.000 0.500 303 E N 1.157 121.355 120.200 -0.003 0.000 2.347 303 E HA -0.103 4.249 4.350 0.003 0.000 0.196 303 E C 1.302 177.900 176.600 -0.003 0.000 1.008 303 E CA 0.647 57.046 56.400 -0.002 0.000 0.852 303 E CB -0.050 29.651 29.700 0.001 0.000 0.783 303 E HN 0.786 nan 8.360 nan 0.000 0.505 304 E N 0.547 120.744 120.200 -0.004 0.000 2.153 304 E HA -0.144 4.208 4.350 0.003 0.000 0.194 304 E C 1.339 177.935 176.600 -0.006 0.000 0.988 304 E CA 0.776 57.172 56.400 -0.005 0.000 0.811 304 E CB 0.034 29.729 29.700 -0.008 0.000 0.746 304 E HN 0.334 nan 8.360 nan 0.000 0.466 305 I N 0.100 120.666 120.570 -0.007 0.000 3.884 305 I HA 0.165 4.337 4.170 0.003 0.000 0.330 305 I C 0.742 176.856 176.117 -0.006 0.000 1.451 305 I CA -0.180 61.116 61.300 -0.007 0.000 1.165 305 I CB 0.235 38.230 38.000 -0.008 0.000 1.097 305 I HN 0.055 nan 8.210 nan 0.000 0.404 306 G N 2.171 110.968 108.800 -0.005 0.000 2.323 306 G HA2 -0.285 3.677 3.960 0.003 0.000 0.292 306 G HA3 -0.285 3.677 3.960 0.003 0.000 0.292 306 G C 0.042 174.939 174.900 -0.005 0.000 1.040 306 G CA 0.151 45.249 45.100 -0.004 0.000 0.942 306 G HN 0.378 nan 8.290 nan 0.000 0.506 307 M N -0.248 119.349 119.600 -0.005 0.000 2.363 307 M HA 0.499 4.981 4.480 0.003 0.000 0.343 307 M C 0.257 176.554 176.300 -0.005 0.000 1.165 307 M CA -0.325 54.971 55.300 -0.007 0.000 1.046 307 M CB 1.617 34.212 32.600 -0.008 0.000 1.648 307 M HN 0.240 nan 8.290 nan 0.000 0.452 308 E N 1.882 122.078 120.200 -0.006 0.000 2.227 308 E HA 0.322 4.674 4.350 0.003 0.000 0.268 308 E C 0.182 176.777 176.600 -0.008 0.000 0.907 308 E CA -0.523 55.873 56.400 -0.005 0.000 0.786 308 E CB 2.277 31.974 29.700 -0.005 0.000 1.191 308 E HN 0.665 nan 8.360 nan 0.000 0.411 309 L N 1.567 122.787 121.223 -0.006 0.000 2.275 309 L HA -0.152 4.191 4.340 0.003 0.000 0.215 309 L C 1.591 178.455 176.870 -0.011 0.000 1.119 309 L CA 0.996 55.832 54.840 -0.007 0.000 0.790 309 L CB -0.215 41.843 42.059 -0.002 0.000 0.919 309 L HN 0.527 nan 8.230 nan 0.000 0.443 310 E N 0.644 120.839 120.200 -0.009 0.000 2.106 310 E HA -0.134 4.218 4.350 0.003 0.000 0.192 310 E C 0.936 177.527 176.600 -0.015 0.000 0.984 310 E CA 1.019 57.413 56.400 -0.011 0.000 0.806 310 E CB -0.031 29.665 29.700 -0.007 0.000 0.750 310 E HN 0.302 nan 8.360 nan 0.000 0.458 311 K N 0.543 120.935 120.400 -0.015 0.000 3.165 311 K HA 0.433 4.755 4.320 0.003 0.000 0.259 311 K C -0.774 175.813 176.600 -0.022 0.000 1.282 311 K CA -0.209 56.068 56.287 -0.017 0.000 1.259 311 K CB 0.769 33.261 32.500 -0.013 0.000 1.546 311 K HN -0.028 nan 8.250 nan 0.000 0.384 312 A N 1.180 123.983 122.820 -0.028 0.000 2.335 312 A HA 0.421 4.743 4.320 0.003 0.000 0.304 312 A C 0.050 177.601 177.584 -0.055 0.000 1.118 312 A CA -0.677 51.338 52.037 -0.037 0.000 0.757 312 A CB 0.817 19.797 19.000 -0.033 0.000 1.188 312 A HN 0.290 nan 8.150 nan 0.000 0.460 313 T N -0.082 114.434 114.554 -0.063 0.000 2.923 313 T HA 0.524 4.876 4.350 0.003 0.000 0.281 313 T C 1.076 175.694 174.700 -0.137 0.000 0.995 313 T CA -0.756 61.290 62.100 -0.089 0.000 0.985 313 T CB 0.544 69.371 68.868 -0.069 0.000 1.114 313 T HN 0.382 nan 8.240 nan 0.000 0.548 314 L N -0.010 121.091 121.223 -0.203 0.000 2.447 314 L HA -0.045 4.297 4.340 0.003 0.000 0.225 314 L C 2.713 179.457 176.870 -0.209 0.000 1.148 314 L CA 1.344 55.971 54.840 -0.355 0.000 0.808 314 L CB -0.582 41.201 42.059 -0.461 0.000 0.928 314 L HN 0.861 nan 8.230 nan 0.000 0.448 315 E N 0.115 120.252 120.200 -0.106 0.000 2.230 315 E HA -0.166 4.186 4.350 0.003 0.000 0.192 315 E C 1.343 177.929 176.600 -0.025 0.000 0.987 315 E CA 0.657 57.032 56.400 -0.042 0.000 0.841 315 E CB 0.281 29.964 29.700 -0.028 0.000 0.783 315 E HN 0.473 nan 8.360 nan 0.000 0.481 316 D N 0.296 120.672 120.400 -0.041 0.000 2.194 316 D HA -0.059 4.583 4.640 0.003 0.000 0.204 316 D C 0.343 176.639 176.300 -0.007 0.000 0.964 316 D CA 0.311 54.297 54.000 -0.023 0.000 0.846 316 D CB 0.103 40.885 40.800 -0.029 0.000 0.962 316 D HN 0.130 nan 8.370 nan 0.000 0.490 317 L N 1.112 122.322 121.223 -0.022 0.000 2.485 317 L HA 0.193 4.535 4.340 0.003 0.000 0.275 317 L C 1.455 178.390 176.870 0.108 0.000 1.207 317 L CA 0.363 55.222 54.840 0.032 0.000 0.855 317 L CB 0.387 42.438 42.059 -0.013 0.000 1.114 317 L HN -0.144 nan 8.230 nan 0.000 0.485 318 G N 1.409 110.280 108.800 0.118 0.000 2.557 318 G HA2 0.555 4.517 3.960 0.003 0.000 0.292 318 G HA3 0.555 4.517 3.960 0.003 0.000 0.292 318 G C -1.041 173.954 174.900 0.158 0.000 1.237 318 G CA -0.243 44.923 45.100 0.110 0.000 0.978 318 G HN 0.580 nan 8.290 nan 0.000 0.498 319 Q N -1.916 117.938 119.800 0.090 0.000 2.479 319 Q HA 0.556 4.898 4.340 0.003 0.000 0.276 319 Q C -1.500 174.498 176.000 -0.003 0.000 0.989 319 Q CA -0.760 55.061 55.803 0.031 0.000 0.864 319 Q CB 2.111 30.856 28.738 0.011 0.000 1.444 319 Q HN 1.054 nan 8.270 nan 0.000 0.388 320 A N 1.947 124.746 122.820 -0.036 0.000 2.606 320 A HA 0.432 4.754 4.320 0.003 0.000 0.293 320 A C -0.557 176.998 177.584 -0.050 0.000 1.082 320 A CA -0.609 51.412 52.037 -0.026 0.000 0.685 320 A CB 1.627 20.626 19.000 -0.001 0.000 1.284 320 A HN 0.814 nan 8.150 nan 0.000 0.408 321 K N -0.399 119.979 120.400 -0.037 0.000 2.209 321 K HA -0.042 4.280 4.320 0.003 0.000 0.204 321 K C 0.740 177.317 176.600 -0.037 0.000 1.048 321 K CA 1.437 57.699 56.287 -0.042 0.000 0.940 321 K CB 0.109 32.592 32.500 -0.028 0.000 0.729 321 K HN 0.556 nan 8.250 nan 0.000 0.451 322 R N -0.234 120.251 120.500 -0.025 0.000 2.644 322 R HA 0.183 4.525 4.340 0.003 0.000 0.257 322 R C -2.075 174.219 176.300 -0.010 0.000 1.082 322 R CA -0.592 55.497 56.100 -0.019 0.000 0.927 322 R CB 1.722 32.013 30.300 -0.015 0.000 1.258 322 R HN -0.058 nan 8.270 nan 0.000 0.459 323 V N 0.325 120.234 119.914 -0.009 0.000 2.760 323 V HA 0.828 4.950 4.120 0.003 0.000 0.309 323 V C -1.269 174.819 176.094 -0.010 0.000 1.077 323 V CA -0.704 61.592 62.300 -0.006 0.000 0.910 323 V CB 2.030 33.855 31.823 0.003 0.000 1.008 323 V HN 0.434 nan 8.190 nan 0.000 0.424 324 V N 5.680 125.581 119.914 -0.022 0.000 2.588 324 V HA 0.659 4.781 4.120 0.003 0.000 0.304 324 V C -0.273 175.795 176.094 -0.042 0.000 1.042 324 V CA -0.424 61.866 62.300 -0.016 0.000 0.877 324 V CB 1.772 33.588 31.823 -0.012 0.000 0.996 324 V HN 1.058 nan 8.190 nan 0.000 0.425 325 I N 1.086 121.652 120.570 -0.006 0.000 2.499 325 I HA 0.682 4.854 4.170 0.003 0.000 0.288 325 I C -0.408 175.738 176.117 0.049 0.000 1.048 325 I CA -0.544 60.740 61.300 -0.027 0.000 1.062 325 I CB 2.017 40.011 38.000 -0.011 0.000 1.238 325 I HN 0.426 nan 8.210 nan 0.000 0.426 326 N N 4.710 123.369 118.700 -0.069 0.000 2.531 326 N HA 0.210 4.952 4.740 0.003 0.000 0.301 326 N C 0.690 175.933 175.510 -0.446 0.000 1.310 326 N CA -0.626 52.383 53.050 -0.068 0.000 0.949 326 N CB 0.634 39.075 38.487 -0.077 0.000 1.111 326 N HN 0.681 nan 8.380 nan 0.000 0.565 327 K N 0.135 120.293 120.400 -0.403 0.000 2.211 327 K HA -0.139 4.183 4.320 0.003 0.000 0.203 327 K C -0.583 175.687 176.600 -0.550 0.000 1.050 327 K CA 1.636 57.517 56.287 -0.676 0.000 0.945 327 K CB -0.011 32.381 32.500 -0.180 0.000 0.732 327 K HN 0.607 nan 8.250 nan 0.000 0.451 328 D N -1.162 119.037 120.400 -0.336 0.000 3.118 328 D HA 0.121 4.763 4.640 0.003 0.000 0.352 328 D C -1.081 175.105 176.300 -0.189 0.000 1.498 328 D CA -0.510 53.353 54.000 -0.229 0.000 0.759 328 D CB 0.762 41.479 40.800 -0.138 0.000 1.251 328 D HN -0.163 nan 8.370 nan 0.000 0.504 329 T N -0.306 114.106 114.554 -0.237 0.000 3.159 329 T HA 0.528 4.880 4.350 0.003 0.000 0.343 329 T C -1.205 173.297 174.700 -0.329 0.000 1.364 329 T CA -0.462 61.487 62.100 -0.252 0.000 1.102 329 T CB 2.075 70.843 68.868 -0.168 0.000 1.263 329 T HN -0.056 nan 8.240 nan 0.000 0.477 330 T N 2.256 116.470 114.554 -0.566 0.000 2.812 330 T HA 0.650 5.002 4.350 0.003 0.000 0.282 330 T C -0.556 173.817 174.700 -0.546 0.000 0.990 330 T CA -0.486 61.237 62.100 -0.629 0.000 0.960 330 T CB 1.627 69.888 68.868 -1.010 0.000 0.948 330 T HN 0.578 nan 8.240 nan 0.000 0.438 331 T N 4.045 118.451 114.554 -0.247 0.000 2.847 331 T HA 0.606 4.958 4.350 0.003 0.000 0.291 331 T C -0.541 174.139 174.700 -0.034 0.000 0.998 331 T CA -0.637 61.395 62.100 -0.114 0.000 0.967 331 T CB 0.074 68.896 68.868 -0.077 0.000 0.954 331 T HN 0.478 nan 8.240 nan 0.000 0.441 332 I N 6.668 127.257 120.570 0.032 0.000 2.297 332 I HA 0.400 4.572 4.170 0.003 0.000 0.291 332 I C -0.074 176.062 176.117 0.031 0.000 1.033 332 I CA -0.657 60.673 61.300 0.051 0.000 1.253 332 I CB 1.056 39.118 38.000 0.104 0.000 1.396 332 I HN 0.535 nan 8.210 nan 0.000 0.476 333 I N 5.875 126.453 120.570 0.014 0.000 2.321 333 I HA 0.201 4.373 4.170 0.003 0.000 0.291 333 I C -0.274 175.846 176.117 0.004 0.000 0.998 333 I CA -0.390 60.915 61.300 0.007 0.000 1.227 333 I CB 0.956 38.956 38.000 -0.000 0.000 1.368 333 I HN 0.610 nan 8.210 nan 0.000 0.466 334 D N 4.865 125.269 120.400 0.006 0.000 3.908 334 D HA -0.111 4.531 4.640 0.003 0.000 0.237 334 D C 0.028 176.330 176.300 0.002 0.000 1.091 334 D CA 0.952 54.954 54.000 0.003 0.000 1.147 334 D CB -0.074 40.724 40.800 -0.003 0.000 0.857 334 D HN 0.819 nan 8.370 nan 0.000 0.410 335 G N 1.332 110.137 108.800 0.009 0.000 2.425 335 G HA2 0.447 4.409 3.960 0.003 0.000 0.302 335 G HA3 0.447 4.409 3.960 0.003 0.000 0.302 335 G C 1.328 176.233 174.900 0.008 0.000 1.159 335 G CA -0.406 44.701 45.100 0.011 0.000 0.865 335 G HN 0.402 nan 8.290 nan 0.000 0.515 336 V N 1.891 121.811 119.914 0.010 0.000 2.626 336 V HA -0.008 4.114 4.120 0.003 0.000 0.252 336 V C 2.274 178.377 176.094 0.014 0.000 1.067 336 V CA 1.178 63.485 62.300 0.011 0.000 1.081 336 V CB -1.274 30.561 31.823 0.019 0.000 0.686 336 V HN 0.883 nan 8.190 nan 0.000 0.468 337 G N 1.004 109.813 108.800 0.015 0.000 2.341 337 G HA2 -0.083 3.879 3.960 0.003 0.000 0.231 337 G HA3 -0.083 3.879 3.960 0.003 0.000 0.231 337 G C -0.114 174.791 174.900 0.009 0.000 1.206 337 G CA -0.083 45.025 45.100 0.012 0.000 0.865 337 G HN 0.578 nan 8.290 nan 0.000 0.515 338 E N 1.675 121.879 120.200 0.007 0.000 2.259 338 E HA 0.086 4.438 4.350 0.003 0.000 0.281 338 E C 0.916 177.518 176.600 0.003 0.000 1.027 338 E CA -0.305 56.098 56.400 0.005 0.000 0.838 338 E CB 1.495 31.199 29.700 0.006 0.000 1.066 338 E HN 0.689 nan 8.360 nan 0.000 0.401 339 E N 1.965 122.167 120.200 0.003 0.000 2.253 339 E HA -0.311 4.041 4.350 0.003 0.000 0.202 339 E C 1.696 178.296 176.600 0.000 0.000 1.014 339 E CA 1.195 57.596 56.400 0.001 0.000 0.823 339 E CB -0.091 29.610 29.700 0.001 0.000 0.736 339 E HN 0.593 nan 8.360 nan 0.000 0.478 340 A N 1.649 124.470 122.820 0.001 0.000 1.841 340 A HA -0.092 4.230 4.320 0.003 0.000 0.214 340 A C 2.448 180.031 177.584 -0.001 0.000 1.195 340 A CA 1.718 53.755 52.037 -0.000 0.000 0.611 340 A CB -0.778 18.222 19.000 0.000 0.000 0.835 340 A HN 0.306 nan 8.150 nan 0.000 0.443 341 A N -0.101 122.718 122.820 -0.001 0.000 1.877 341 A HA -0.090 4.232 4.320 0.003 0.000 0.216 341 A C 2.163 179.745 177.584 -0.004 0.000 1.186 341 A CA 1.597 53.633 52.037 -0.002 0.000 0.620 341 A CB -0.717 18.283 19.000 -0.001 0.000 0.822 341 A HN 0.506 nan 8.150 nan 0.000 0.443 342 I N -0.907 119.661 120.570 -0.002 0.000 2.099 342 I HA -0.307 3.865 4.170 0.003 0.000 0.239 342 I C 2.791 178.906 176.117 -0.005 0.000 1.066 342 I CA 1.990 63.288 61.300 -0.003 0.000 1.324 342 I CB -0.444 37.556 38.000 -0.000 0.000 1.037 342 I HN 0.385 nan 8.210 nan 0.000 0.401 343 Q N 1.350 121.148 119.800 -0.003 0.000 2.181 343 Q HA -0.138 4.204 4.340 0.003 0.000 0.205 343 Q C 1.984 177.981 176.000 -0.006 0.000 0.980 343 Q CA 2.009 57.810 55.803 -0.004 0.000 0.862 343 Q CB -0.668 28.068 28.738 -0.003 0.000 0.905 343 Q HN 0.517 nan 8.270 nan 0.000 0.429 344 G N -0.163 108.634 108.800 -0.006 0.000 2.402 344 G HA2 -0.289 3.673 3.960 0.003 0.000 0.216 344 G HA3 -0.289 3.673 3.960 0.003 0.000 0.216 344 G C 1.548 176.442 174.900 -0.009 0.000 1.162 344 G CA 0.715 45.811 45.100 -0.007 0.000 0.777 344 G HN 0.358 nan 8.290 nan 0.000 0.539 345 R N 0.380 120.874 120.500 -0.010 0.000 2.105 345 R HA -0.042 4.300 4.340 0.003 0.000 0.239 345 R C 2.536 178.827 176.300 -0.014 0.000 1.135 345 R CA 1.572 57.664 56.100 -0.013 0.000 0.967 345 R CB -0.880 29.412 30.300 -0.014 0.000 0.861 345 R HN 0.223 nan 8.270 nan 0.000 0.442 346 V N 0.750 120.657 119.914 -0.012 0.000 2.295 346 V HA -0.233 3.889 4.120 0.003 0.000 0.246 346 V C 2.391 178.478 176.094 -0.012 0.000 1.049 346 V CA 1.959 64.252 62.300 -0.012 0.000 1.024 346 V CB -1.064 30.753 31.823 -0.009 0.000 0.648 346 V HN 0.556 nan 8.190 nan 0.000 0.447 347 A N -0.627 122.186 122.820 -0.011 0.000 1.883 347 A HA -0.310 4.012 4.320 0.003 0.000 0.217 347 A C 2.175 179.752 177.584 -0.012 0.000 1.186 347 A CA 2.149 54.180 52.037 -0.010 0.000 0.624 347 A CB -0.520 18.474 19.000 -0.008 0.000 0.822 347 A HN 0.650 nan 8.150 nan 0.000 0.444 348 Q N -0.388 119.404 119.800 -0.013 0.000 1.985 348 Q HA -0.181 4.161 4.340 0.003 0.000 0.207 348 Q C 2.078 178.067 176.000 -0.018 0.000 0.996 348 Q CA 1.869 57.663 55.803 -0.015 0.000 0.851 348 Q CB -0.469 28.259 28.738 -0.017 0.000 0.921 348 Q HN 0.738 nan 8.270 nan 0.000 0.418 349 I N 0.362 120.920 120.570 -0.021 0.000 2.423 349 I HA -0.283 3.889 4.170 0.003 0.000 0.254 349 I C 2.542 178.646 176.117 -0.023 0.000 1.151 349 I CA 1.035 62.320 61.300 -0.025 0.000 1.421 349 I CB -0.312 37.671 38.000 -0.028 0.000 1.079 349 I HN 0.165 nan 8.210 nan 0.000 0.431 350 R N 0.818 121.307 120.500 -0.018 0.000 2.115 350 R HA -0.151 4.191 4.340 0.003 0.000 0.230 350 R C 2.272 178.564 176.300 -0.014 0.000 1.111 350 R CA 1.265 57.356 56.100 -0.016 0.000 0.976 350 R CB 0.000 30.293 30.300 -0.012 0.000 0.870 350 R HN 0.427 nan 8.270 nan 0.000 0.445 351 Q N -0.662 119.130 119.800 -0.014 0.000 2.187 351 Q HA -0.097 4.245 4.340 0.003 0.000 0.199 351 Q C 1.973 177.964 176.000 -0.015 0.000 0.957 351 Q CA 0.738 56.533 55.803 -0.013 0.000 0.857 351 Q CB 0.222 28.954 28.738 -0.011 0.000 0.929 351 Q HN 0.389 nan 8.270 nan 0.000 0.453 352 Q N 0.603 120.392 119.800 -0.018 0.000 2.112 352 Q HA -0.193 4.149 4.340 0.003 0.000 0.206 352 Q C 2.082 178.069 176.000 -0.021 0.000 0.987 352 Q CA 1.274 57.064 55.803 -0.022 0.000 0.858 352 Q CB -0.316 28.405 28.738 -0.028 0.000 0.905 352 Q HN 0.495 nan 8.270 nan 0.000 0.420 353 I N 1.027 121.584 120.570 -0.022 0.000 2.493 353 I HA -0.222 3.950 4.170 0.003 0.000 0.254 353 I C 2.141 178.250 176.117 -0.014 0.000 1.160 353 I CA 0.823 62.111 61.300 -0.020 0.000 1.445 353 I CB -0.266 37.722 38.000 -0.020 0.000 1.086 353 I HN 0.134 nan 8.210 nan 0.000 0.433 354 E N 1.288 121.481 120.200 -0.012 0.000 2.047 354 E HA -0.186 4.166 4.350 0.003 0.000 0.191 354 E C 1.722 178.318 176.600 -0.007 0.000 0.987 354 E CA 1.185 57.581 56.400 -0.008 0.000 0.799 354 E CB -0.323 29.372 29.700 -0.008 0.000 0.752 354 E HN 0.600 nan 8.360 nan 0.000 0.449 355 E N 1.027 121.222 120.200 -0.008 0.000 2.511 355 E HA 0.148 4.500 4.350 0.003 0.000 0.196 355 E C 0.239 176.836 176.600 -0.005 0.000 1.066 355 E CA -0.050 56.346 56.400 -0.007 0.000 0.871 355 E CB 0.145 29.840 29.700 -0.008 0.000 0.863 355 E HN 0.069 nan 8.360 nan 0.000 0.520 356 A N 1.688 124.504 122.820 -0.007 0.000 2.491 356 A HA 0.067 4.389 4.320 0.003 0.000 0.261 356 A C 1.261 178.847 177.584 0.004 0.000 1.101 356 A CA 0.145 52.180 52.037 -0.004 0.000 0.772 356 A CB -0.057 18.937 19.000 -0.009 0.000 1.043 356 A HN 0.236 nan 8.150 nan 0.000 0.501 357 T N -0.613 113.946 114.554 0.009 0.000 3.069 357 T HA 0.335 4.687 4.350 0.003 0.000 0.252 357 T C 0.544 175.258 174.700 0.023 0.000 1.053 357 T CA 0.495 62.602 62.100 0.013 0.000 0.964 357 T CB -0.071 68.804 68.868 0.011 0.000 1.005 357 T HN 0.749 nan 8.240 nan 0.000 0.532 358 S N -0.062 115.657 115.700 0.031 0.000 2.547 358 S HA 0.356 4.828 4.470 0.003 0.000 0.281 358 S C 0.123 174.758 174.600 0.060 0.000 1.118 358 S CA -0.659 57.573 58.200 0.054 0.000 0.947 358 S CB 1.549 64.798 63.200 0.082 0.000 1.053 358 S HN 0.108 nan 8.310 nan 0.000 0.482 359 D N 2.375 122.817 120.400 0.069 0.000 2.123 359 D HA -0.135 4.507 4.640 0.003 0.000 0.196 359 D C 1.318 177.671 176.300 0.089 0.000 0.992 359 D CA 1.523 55.562 54.000 0.065 0.000 0.833 359 D CB -0.238 40.602 40.800 0.067 0.000 0.954 359 D HN 0.729 nan 8.370 nan 0.000 0.455 360 Y N 2.202 122.504 120.300 0.003 0.000 2.081 360 Y HA -0.247 4.305 4.550 0.003 0.000 0.280 360 Y C 1.634 177.533 175.900 -0.001 0.000 1.163 360 Y CA 2.006 60.109 58.100 0.005 0.000 1.135 360 Y CB -0.473 37.991 38.460 0.007 0.000 0.970 360 Y HN -0.111 nan 8.280 nan 0.000 0.498 361 D N -0.744 119.642 120.400 -0.022 0.000 2.178 361 D HA -0.143 4.499 4.640 0.003 0.000 0.201 361 D C 2.252 178.483 176.300 -0.115 0.000 0.980 361 D CA 1.344 55.277 54.000 -0.111 0.000 0.842 361 D CB -0.241 40.553 40.800 -0.011 0.000 0.948 361 D HN 0.299 nan 8.370 nan 0.000 0.472 362 R N 0.591 121.054 120.500 -0.062 0.000 2.066 362 R HA -0.120 4.222 4.340 0.003 0.000 0.232 362 R C 1.773 178.030 176.300 -0.072 0.000 1.131 362 R CA 1.071 57.141 56.100 -0.049 0.000 0.955 362 R CB 0.125 30.415 30.300 -0.016 0.000 0.851 362 R HN 0.080 nan 8.270 nan 0.000 0.432 363 E N 0.936 121.084 120.200 -0.086 0.000 2.038 363 E HA -0.204 4.148 4.350 0.003 0.000 0.195 363 E C 1.882 178.402 176.600 -0.134 0.000 1.000 363 E CA 1.096 57.443 56.400 -0.089 0.000 0.803 363 E CB -0.190 29.466 29.700 -0.073 0.000 0.750 363 E HN 0.209 nan 8.360 nan 0.000 0.448 364 K N 0.757 121.012 120.400 -0.243 0.000 2.152 364 K HA -0.082 4.240 4.320 0.003 0.000 0.206 364 K C 2.393 178.908 176.600 -0.143 0.000 1.048 364 K CA 0.680 56.824 56.287 -0.238 0.000 0.933 364 K CB -0.498 31.773 32.500 -0.382 0.000 0.721 364 K HN 0.207 nan 8.250 nan 0.000 0.447 365 L N 0.774 121.925 121.223 -0.121 0.000 2.072 365 L HA -0.157 4.185 4.340 0.003 0.000 0.205 365 L C 2.509 179.344 176.870 -0.058 0.000 1.079 365 L CA 1.061 55.852 54.840 -0.080 0.000 0.752 365 L CB -0.396 41.623 42.059 -0.066 0.000 0.906 365 L HN 0.203 nan 8.230 nan 0.000 0.436 366 Q N -0.100 119.667 119.800 -0.054 0.000 2.226 366 Q HA -0.229 4.113 4.340 0.003 0.000 0.204 366 Q C 1.968 177.949 176.000 -0.032 0.000 0.975 366 Q CA 1.299 57.081 55.803 -0.036 0.000 0.866 366 Q CB -0.094 28.626 28.738 -0.030 0.000 0.915 366 Q HN 0.549 nan 8.270 nan 0.000 0.440 367 E N 0.499 120.674 120.200 -0.042 0.000 2.106 367 E HA -0.139 4.213 4.350 0.003 0.000 0.192 367 E C 2.054 178.640 176.600 -0.023 0.000 0.984 367 E CA 0.610 56.993 56.400 -0.029 0.000 0.806 367 E CB 0.078 29.756 29.700 -0.036 0.000 0.750 367 E HN 0.273 nan 8.360 nan 0.000 0.458 368 R N 0.448 120.928 120.500 -0.034 0.000 2.062 368 R HA -0.104 4.238 4.340 0.003 0.000 0.229 368 R C 2.730 179.017 176.300 -0.021 0.000 1.128 368 R CA 1.482 57.564 56.100 -0.029 0.000 0.960 368 R CB -0.596 29.678 30.300 -0.043 0.000 0.855 368 R HN 0.187 nan 8.270 nan 0.000 0.432 369 V N -1.064 118.836 119.914 -0.023 0.000 2.343 369 V HA -0.153 3.969 4.120 0.003 0.000 0.247 369 V C 2.361 178.449 176.094 -0.010 0.000 1.051 369 V CA 1.852 64.142 62.300 -0.016 0.000 1.036 369 V CB -1.124 30.688 31.823 -0.017 0.000 0.654 369 V HN 0.248 nan 8.190 nan 0.000 0.451 370 A N 0.372 123.187 122.820 -0.009 0.000 1.902 370 A HA -0.193 4.129 4.320 0.003 0.000 0.217 370 A C 2.368 179.954 177.584 0.003 0.000 1.181 370 A CA 2.251 54.286 52.037 -0.003 0.000 0.623 370 A CB -0.598 18.399 19.000 -0.004 0.000 0.818 370 A HN 0.624 nan 8.150 nan 0.000 0.443 371 K N -1.267 119.136 120.400 0.006 0.000 2.057 371 K HA -0.034 4.288 4.320 0.003 0.000 0.206 371 K C 1.854 178.464 176.600 0.016 0.000 1.050 371 K CA 1.239 57.536 56.287 0.018 0.000 0.935 371 K CB -0.236 32.281 32.500 0.027 0.000 0.715 371 K HN 0.362 nan 8.250 nan 0.000 0.439 372 L N 0.161 121.388 121.223 0.006 0.000 2.179 372 L HA 0.029 4.371 4.340 0.003 0.000 0.208 372 L C 1.813 178.684 176.870 0.003 0.000 1.096 372 L CA 1.374 56.216 54.840 0.003 0.000 0.779 372 L CB -0.161 41.894 42.059 -0.006 0.000 0.922 372 L HN 0.056 nan 8.230 nan 0.000 0.443 373 A N -1.690 121.131 122.820 0.001 0.000 2.267 373 A HA 0.334 4.656 4.320 0.003 0.000 0.213 373 A C 2.098 179.683 177.584 0.002 0.000 1.192 373 A CA 0.552 52.589 52.037 -0.000 0.000 0.851 373 A CB -0.672 18.327 19.000 -0.003 0.000 0.881 373 A HN 0.413 nan 8.150 nan 0.000 0.494 374 G N -0.497 108.306 108.800 0.004 0.000 2.426 374 G HA2 0.382 4.344 3.960 0.003 0.000 0.214 374 G HA3 0.382 4.344 3.960 0.003 0.000 0.214 374 G C 1.142 176.046 174.900 0.006 0.000 1.156 374 G CA 0.681 45.784 45.100 0.004 0.000 0.802 374 G HN 1.583 nan 8.290 nan 0.000 0.534 375 G N -1.459 107.346 108.800 0.009 0.000 2.593 375 G HA2 0.003 3.965 3.960 0.003 0.000 0.237 375 G HA3 0.003 3.965 3.960 0.003 0.000 0.237 375 G C -0.651 174.255 174.900 0.010 0.000 1.312 375 G CA -0.149 44.956 45.100 0.009 0.000 0.896 375 G HN 1.126 nan 8.290 nan 0.000 0.574 376 V N 0.364 120.283 119.914 0.007 0.000 2.577 376 V HA 0.661 4.783 4.120 0.003 0.000 0.294 376 V C 0.590 176.685 176.094 0.002 0.000 1.052 376 V CA -0.047 62.256 62.300 0.005 0.000 0.891 376 V CB 1.103 32.930 31.823 0.006 0.000 1.017 376 V HN 2.191 nan 8.190 nan 0.000 0.436 377 A N 4.826 127.646 122.820 0.001 0.000 2.454 377 A HA 0.675 4.997 4.320 0.003 0.000 0.260 377 A C -0.280 177.304 177.584 -0.000 0.000 1.106 377 A CA -0.090 51.947 52.037 0.000 0.000 0.780 377 A CB 0.521 19.520 19.000 -0.001 0.000 1.044 377 A HN 0.794 nan 8.150 nan 0.000 0.498 378 V N 4.777 124.691 119.914 -0.000 0.000 2.384 378 V HA 0.318 4.440 4.120 0.003 0.000 0.287 378 V C -0.092 176.002 176.094 0.000 0.000 1.020 378 V CA -0.205 62.095 62.300 -0.000 0.000 0.850 378 V CB 1.347 33.170 31.823 -0.001 0.000 0.987 378 V HN 0.737 nan 8.190 nan 0.000 0.436 379 I N 5.190 125.761 120.570 0.001 0.000 2.312 379 I HA 0.385 4.557 4.170 0.003 0.000 0.290 379 I C 0.104 176.222 176.117 0.001 0.000 1.008 379 I CA -0.445 60.856 61.300 0.002 0.000 1.226 379 I CB 1.130 39.132 38.000 0.003 0.000 1.371 379 I HN 0.505 nan 8.210 nan 0.000 0.468 380 K N 6.075 126.475 120.400 0.001 0.000 2.281 380 K HA 0.418 4.740 4.320 0.003 0.000 0.272 380 K C -0.636 175.964 176.600 0.001 0.000 1.048 380 K CA -0.640 55.647 56.287 0.000 0.000 0.898 380 K CB 1.804 34.304 32.500 -0.001 0.000 1.128 380 K HN 0.318 nan 8.250 nan 0.000 0.460 381 V N 2.881 122.795 119.914 0.001 0.000 2.740 381 V HA 0.007 4.129 4.120 0.003 0.000 0.303 381 V C 1.465 177.559 176.094 0.000 0.000 1.054 381 V CA -0.054 62.246 62.300 0.001 0.000 1.106 381 V CB 0.741 32.565 31.823 0.001 0.000 0.957 381 V HN 0.956 nan 8.190 nan 0.000 0.486 382 G N 2.476 111.276 108.800 0.000 0.000 2.504 382 G HA2 0.423 4.385 3.960 0.003 0.000 0.291 382 G HA3 0.423 4.385 3.960 0.003 0.000 0.291 382 G C 0.361 175.261 174.900 -0.000 0.000 1.345 382 G CA 0.513 45.613 45.100 -0.000 0.000 1.090 382 G HN 1.232 nan 8.290 nan 0.000 0.591 383 A N -2.708 120.111 122.820 -0.001 0.000 2.196 383 A HA 0.822 5.144 4.320 0.003 0.000 0.174 383 A C 0.741 178.324 177.584 -0.001 0.000 1.272 383 A CA 1.091 53.127 52.037 -0.001 0.000 2.185 383 A CB -0.522 18.478 19.000 -0.001 0.000 2.596 383 A HN 2.600 nan 8.150 nan 0.000 1.043 384 A N -0.392 122.428 122.820 -0.001 0.000 2.611 384 A HA 0.514 4.836 4.320 0.003 0.000 0.281 384 A C 1.045 178.628 177.584 -0.001 0.000 1.396 384 A CA 1.329 53.365 52.037 -0.001 0.000 0.724 384 A CB -2.617 16.383 19.000 -0.001 0.000 1.126 384 A HN 3.447 nan 8.150 nan 0.000 0.384 385 T N -2.678 111.875 114.554 -0.001 0.000 0.542 385 T HA -0.068 4.284 4.350 0.003 0.000 0.774 385 T C 0.269 174.968 174.700 -0.001 0.000 0.992 385 T CA 1.345 63.445 62.100 -0.001 0.000 4.076 385 T CB -1.072 67.796 68.868 -0.001 0.000 2.302 385 T HN 1.893 nan 8.240 nan 0.000 0.398 386 E N 1.142 121.341 120.200 -0.001 0.000 2.160 386 E HA -0.128 4.224 4.350 0.003 0.000 0.195 386 E C 2.012 178.611 176.600 -0.001 0.000 0.991 386 E CA 2.045 58.445 56.400 -0.001 0.000 0.810 386 E CB -0.115 29.584 29.700 -0.001 0.000 0.742 386 E HN 0.647 nan 8.360 nan 0.000 0.466 387 V N 1.377 121.290 119.914 -0.001 0.000 2.237 387 V HA -0.265 3.857 4.120 0.003 0.000 0.245 387 V C 2.157 178.250 176.094 -0.002 0.000 1.046 387 V CA 2.295 64.594 62.300 -0.002 0.000 1.007 387 V CB -0.702 31.120 31.823 -0.002 0.000 0.638 387 V HN 0.292 nan 8.190 nan 0.000 0.445 388 E N -0.252 119.947 120.200 -0.002 0.000 2.118 388 E HA -0.260 4.092 4.350 0.003 0.000 0.195 388 E C 2.178 178.777 176.600 -0.002 0.000 0.992 388 E CA 1.483 57.882 56.400 -0.002 0.000 0.804 388 E CB -0.273 29.426 29.700 -0.002 0.000 0.741 388 E HN 0.443 nan 8.360 nan 0.000 0.458 389 M N 1.138 120.737 119.600 -0.001 0.000 2.117 389 M HA -0.157 4.325 4.480 0.003 0.000 0.262 389 M C 1.626 177.926 176.300 -0.001 0.000 1.065 389 M CA 1.550 56.850 55.300 -0.001 0.000 1.114 389 M CB -0.141 32.459 32.600 -0.001 0.000 1.361 389 M HN -0.125 nan 8.290 nan 0.000 0.408 390 K N 0.313 120.713 120.400 -0.001 0.000 2.211 390 K HA -0.150 4.172 4.320 0.003 0.000 0.203 390 K C 1.860 178.460 176.600 -0.002 0.000 1.050 390 K CA 1.185 57.471 56.287 -0.001 0.000 0.945 390 K CB -0.454 32.045 32.500 -0.001 0.000 0.732 390 K HN 0.599 nan 8.250 nan 0.000 0.451 391 E N 1.428 121.627 120.200 -0.002 0.000 2.016 391 E HA -0.163 4.189 4.350 0.003 0.000 0.190 391 E C 2.052 178.651 176.600 -0.002 0.000 0.985 391 E CA 0.930 57.328 56.400 -0.003 0.000 0.802 391 E CB 0.055 29.753 29.700 -0.003 0.000 0.762 391 E HN 0.120 nan 8.360 nan 0.000 0.448 392 K N 1.041 121.441 120.400 -0.001 0.000 2.160 392 K HA -0.235 4.087 4.320 0.003 0.000 0.206 392 K C 2.231 178.832 176.600 0.001 0.000 1.047 392 K CA 1.643 57.930 56.287 -0.000 0.000 0.930 392 K CB -0.087 32.413 32.500 -0.000 0.000 0.720 392 K HN -0.030 nan 8.250 nan 0.000 0.450 393 K N -0.036 120.364 120.400 0.001 0.000 2.097 393 K HA -0.128 4.194 4.320 0.003 0.000 0.206 393 K C 1.904 178.506 176.600 0.003 0.000 1.049 393 K CA 1.195 57.483 56.287 0.002 0.000 0.933 393 K CB -0.138 32.363 32.500 0.002 0.000 0.717 393 K HN 0.233 nan 8.250 nan 0.000 0.442 394 A N 1.345 124.165 122.820 0.000 0.000 1.898 394 A HA -0.114 4.208 4.320 0.003 0.000 0.216 394 A C 2.065 179.649 177.584 -0.000 0.000 1.181 394 A CA 1.165 53.200 52.037 -0.002 0.000 0.620 394 A CB -0.385 18.611 19.000 -0.006 0.000 0.819 394 A HN 0.295 nan 8.150 nan 0.000 0.442 395 R N -0.635 119.866 120.500 0.000 0.000 2.081 395 R HA -0.084 4.258 4.340 0.003 0.000 0.235 395 R C 2.018 178.323 176.300 0.008 0.000 1.131 395 R CA 1.475 57.576 56.100 0.002 0.000 0.960 395 R CB -0.557 29.744 30.300 0.001 0.000 0.856 395 R HN 0.390 nan 8.270 nan 0.000 0.436 396 V N 1.303 121.222 119.914 0.009 0.000 2.407 396 V HA -0.232 3.890 4.120 0.003 0.000 0.248 396 V C 1.999 178.105 176.094 0.021 0.000 1.055 396 V CA 1.773 64.081 62.300 0.013 0.000 1.049 396 V CB -0.428 31.401 31.823 0.009 0.000 0.662 396 V HN 0.355 nan 8.190 nan 0.000 0.455 397 E N -0.128 120.084 120.200 0.020 0.000 2.051 397 E HA -0.224 4.128 4.350 0.003 0.000 0.192 397 E C 2.030 178.661 176.600 0.052 0.000 0.991 397 E CA 1.528 57.947 56.400 0.032 0.000 0.799 397 E CB -0.167 29.546 29.700 0.020 0.000 0.748 397 E HN 0.608 nan 8.360 nan 0.000 0.449 398 D N 0.302 120.719 120.400 0.029 0.000 2.097 398 D HA -0.116 4.526 4.640 0.003 0.000 0.197 398 D C 1.932 178.269 176.300 0.062 0.000 0.984 398 D CA 1.207 55.224 54.000 0.029 0.000 0.826 398 D CB -0.229 40.568 40.800 -0.005 0.000 0.973 398 D HN 0.138 nan 8.370 nan 0.000 0.460 399 A N 1.068 123.913 122.820 0.041 0.000 1.908 399 A HA -0.168 4.154 4.320 0.003 0.000 0.218 399 A C 2.183 179.796 177.584 0.048 0.000 1.181 399 A CA 1.093 53.153 52.037 0.038 0.000 0.627 399 A CB -0.721 18.292 19.000 0.022 0.000 0.818 399 A HN 0.233 nan 8.150 nan 0.000 0.445 400 L N -0.751 120.502 121.223 0.051 0.000 1.994 400 L HA -0.197 4.145 4.340 0.003 0.000 0.208 400 L C 2.414 179.316 176.870 0.052 0.000 1.071 400 L CA 2.736 57.601 54.840 0.041 0.000 0.745 400 L CB -0.899 41.181 42.059 0.035 0.000 0.892 400 L HN 0.624 nan 8.230 nan 0.000 0.431 401 H N -0.249 118.819 119.070 -0.003 0.000 2.352 401 H HA -0.150 4.408 4.556 0.003 0.000 0.299 401 H C 1.904 177.231 175.328 -0.001 0.000 1.097 401 H CA 1.844 57.891 56.048 -0.003 0.000 1.311 401 H CB 0.100 29.859 29.762 -0.004 0.000 1.377 401 H HN 0.492 nan 8.280 nan 0.000 0.504 402 A N -0.142 122.789 122.820 0.185 0.000 1.873 402 A HA -0.121 4.201 4.320 0.003 0.000 0.215 402 A C 2.693 180.300 177.584 0.039 0.000 1.186 402 A CA 1.934 54.043 52.037 0.120 0.000 0.616 402 A CB -0.974 18.080 19.000 0.089 0.000 0.823 402 A HN 0.513 nan 8.150 nan 0.000 0.442 403 T N -0.465 114.103 114.554 0.024 0.000 2.788 403 T HA -0.142 4.210 4.350 0.003 0.000 0.268 403 T C 2.149 176.839 174.700 -0.017 0.000 1.044 403 T CA 1.360 63.463 62.100 0.005 0.000 1.139 403 T CB -0.254 68.618 68.868 0.005 0.000 0.867 403 T HN 0.302 nan 8.240 nan 0.000 0.454 404 R N 1.458 121.932 120.500 -0.044 0.000 2.081 404 R HA 0.069 4.411 4.340 0.003 0.000 0.235 404 R C 2.533 178.787 176.300 -0.076 0.000 1.131 404 R CA 1.768 57.824 56.100 -0.074 0.000 0.960 404 R CB -1.057 29.164 30.300 -0.132 0.000 0.856 404 R HN 0.430 nan 8.270 nan 0.000 0.436 405 A N 0.390 123.160 122.820 -0.084 0.000 1.877 405 A HA -0.058 4.264 4.320 0.003 0.000 0.216 405 A C 2.380 179.954 177.584 -0.017 0.000 1.186 405 A CA 1.898 53.905 52.037 -0.050 0.000 0.620 405 A CB -0.788 18.203 19.000 -0.016 0.000 0.822 405 A HN 0.413 nan 8.150 nan 0.000 0.443 406 A N -0.573 122.243 122.820 -0.007 0.000 1.940 406 A HA -0.032 4.290 4.320 0.003 0.000 0.219 406 A C 2.211 179.793 177.584 -0.004 0.000 1.176 406 A CA 1.840 53.878 52.037 0.001 0.000 0.631 406 A CB -0.926 18.077 19.000 0.006 0.000 0.814 406 A HN 0.405 nan 8.150 nan 0.000 0.446 407 V N -0.009 119.899 119.914 -0.010 0.000 2.407 407 V HA -0.263 3.859 4.120 0.003 0.000 0.248 407 V C 2.396 178.484 176.094 -0.010 0.000 1.055 407 V CA 2.291 64.585 62.300 -0.010 0.000 1.049 407 V CB -0.773 31.041 31.823 -0.015 0.000 0.662 407 V HN 0.651 nan 8.190 nan 0.000 0.455 408 E N -0.150 120.042 120.200 -0.014 0.000 2.047 408 E HA -0.169 4.183 4.350 0.003 0.000 0.191 408 E C 1.659 178.256 176.600 -0.004 0.000 0.987 408 E CA 1.409 57.803 56.400 -0.011 0.000 0.799 408 E CB 0.007 29.697 29.700 -0.016 0.000 0.752 408 E HN 0.658 nan 8.360 nan 0.000 0.449 409 E N -0.822 119.377 120.200 -0.001 0.000 2.676 409 E HA 0.233 4.585 4.350 0.003 0.000 0.222 409 E C 0.156 176.759 176.600 0.006 0.000 0.968 409 E CA 0.090 56.492 56.400 0.003 0.000 1.090 409 E CB 1.657 31.360 29.700 0.006 0.000 1.066 409 E HN 0.236 nan 8.360 nan 0.000 0.496 410 G N 1.185 109.988 108.800 0.005 0.000 2.698 410 G HA2 -0.201 3.761 3.960 0.003 0.000 0.225 410 G HA3 -0.201 3.761 3.960 0.003 0.000 0.225 410 G C -0.342 174.564 174.900 0.010 0.000 1.345 410 G CA -0.485 44.619 45.100 0.007 0.000 0.871 410 G HN 0.494 nan 8.290 nan 0.000 0.540 411 V N -2.617 117.304 119.914 0.012 0.000 3.001 411 V HA 0.978 5.100 4.120 0.003 0.000 0.314 411 V C 0.560 176.663 176.094 0.015 0.000 1.099 411 V CA 0.026 62.335 62.300 0.014 0.000 0.989 411 V CB 1.356 33.187 31.823 0.013 0.000 1.040 411 V HN 2.424 nan 8.190 nan 0.000 0.434 412 V N -0.435 119.489 119.914 0.017 0.000 3.130 412 V HA 1.003 5.125 4.120 0.003 0.000 0.310 412 V C 0.522 176.627 176.094 0.019 0.000 1.158 412 V CA -0.705 61.607 62.300 0.019 0.000 1.029 412 V CB 1.217 33.052 31.823 0.019 0.000 1.057 412 V HN 2.111 nan 8.190 nan 0.000 0.436 413 A N 1.186 124.019 122.820 0.022 0.000 2.587 413 A HA 0.556 4.878 4.320 0.003 0.000 0.235 413 A C 0.906 178.500 177.584 0.016 0.000 1.044 413 A CA 0.856 52.906 52.037 0.021 0.000 0.754 413 A CB -0.645 18.372 19.000 0.028 0.000 0.968 413 A HN 2.018 nan 8.150 nan 0.000 0.509 414 G N 0.360 109.166 108.800 0.009 0.000 2.543 414 G HA2 0.549 4.511 3.960 0.003 0.000 0.267 414 G HA3 0.549 4.511 3.960 0.003 0.000 0.267 414 G C 1.109 176.013 174.900 0.006 0.000 1.406 414 G CA -0.102 45.002 45.100 0.007 0.000 1.048 414 G HN 2.277 nan 8.290 nan 0.000 0.548 415 G N -1.942 106.861 108.800 0.005 0.000 2.258 415 G HA2 0.206 4.168 3.960 0.003 0.000 0.274 415 G HA3 0.206 4.168 3.960 0.003 0.000 0.274 415 G C 1.513 176.425 174.900 0.020 0.000 1.021 415 G CA 1.237 46.343 45.100 0.011 0.000 0.798 415 G HN 2.466 nan 8.290 nan 0.000 0.507 416 G N -2.420 106.391 108.800 0.018 0.000 2.189 416 G HA2 -0.143 3.819 3.960 0.003 0.000 0.267 416 G HA3 -0.143 3.819 3.960 0.003 0.000 0.267 416 G C 1.881 176.795 174.900 0.022 0.000 0.975 416 G CA 1.942 47.054 45.100 0.020 0.000 0.644 416 G HN 2.225 nan 8.290 nan 0.000 0.537 417 V N -1.094 118.834 119.914 0.023 0.000 2.719 417 V HA 0.380 4.502 4.120 0.003 0.000 0.252 417 V C 2.742 178.855 176.094 0.032 0.000 1.065 417 V CA 2.025 64.342 62.300 0.029 0.000 1.086 417 V CB -0.476 31.364 31.823 0.027 0.000 0.700 417 V HN 1.374 nan 8.190 nan 0.000 0.467 418 A N 0.849 123.686 122.820 0.027 0.000 1.865 418 A HA -0.116 4.206 4.320 0.003 0.000 0.217 418 A C 2.225 179.825 177.584 0.026 0.000 1.191 418 A CA 2.360 54.413 52.037 0.027 0.000 0.623 418 A CB -0.784 18.230 19.000 0.023 0.000 0.826 418 A HN 0.599 nan 8.150 nan 0.000 0.444 419 L N -0.996 120.241 121.223 0.023 0.000 2.083 419 L HA -0.125 4.217 4.340 0.003 0.000 0.209 419 L C 2.539 179.422 176.870 0.022 0.000 1.083 419 L CA 1.283 56.136 54.840 0.020 0.000 0.752 419 L CB -0.360 41.710 42.059 0.019 0.000 0.899 419 L HN 0.466 nan 8.230 nan 0.000 0.433 420 I N -0.395 120.190 120.570 0.025 0.000 2.315 420 I HA -0.282 3.890 4.170 0.003 0.000 0.248 420 I C 2.767 178.904 176.117 0.033 0.000 1.117 420 I CA 0.880 62.196 61.300 0.027 0.000 1.404 420 I CB 0.061 38.078 38.000 0.029 0.000 1.071 420 I HN 0.187 nan 8.210 nan 0.000 0.419 421 R N 0.250 120.772 120.500 0.038 0.000 2.092 421 R HA -0.094 4.248 4.340 0.003 0.000 0.231 421 R C 1.968 178.287 176.300 0.032 0.000 1.119 421 R CA 1.587 57.713 56.100 0.043 0.000 0.970 421 R CB -0.714 29.616 30.300 0.050 0.000 0.864 421 R HN 0.219 nan 8.270 nan 0.000 0.440 422 V N 0.736 120.666 119.914 0.026 0.000 2.343 422 V HA -0.195 3.927 4.120 0.003 0.000 0.247 422 V C 2.317 178.421 176.094 0.018 0.000 1.051 422 V CA 1.891 64.203 62.300 0.020 0.000 1.036 422 V CB -0.904 30.929 31.823 0.016 0.000 0.654 422 V HN 0.521 nan 8.190 nan 0.000 0.451 423 A N -0.448 122.382 122.820 0.018 0.000 1.940 423 A HA -0.242 4.080 4.320 0.003 0.000 0.219 423 A C 2.486 180.079 177.584 0.016 0.000 1.176 423 A CA 2.335 54.381 52.037 0.015 0.000 0.631 423 A CB -0.744 18.266 19.000 0.015 0.000 0.814 423 A HN 0.509 nan 8.150 nan 0.000 0.446 424 S N -0.212 115.501 115.700 0.021 0.000 2.370 424 S HA -0.151 4.321 4.470 0.003 0.000 0.226 424 S C 1.736 176.347 174.600 0.017 0.000 1.033 424 S CA 1.657 59.870 58.200 0.021 0.000 1.011 424 S CB -0.233 62.984 63.200 0.029 0.000 0.852 424 S HN 0.666 nan 8.310 nan 0.000 0.457 425 K N 0.703 121.113 120.400 0.017 0.000 2.525 425 K HA 0.157 4.479 4.320 0.003 0.000 0.192 425 K C 0.714 177.320 176.600 0.010 0.000 1.029 425 K CA 0.465 56.761 56.287 0.014 0.000 1.029 425 K CB -0.019 32.490 32.500 0.014 0.000 0.814 425 K HN 0.348 nan 8.250 nan 0.000 0.503 426 L N -0.319 120.910 121.223 0.010 0.000 2.857 426 L HA 0.241 4.583 4.340 0.003 0.000 0.249 426 L C 1.747 178.621 176.870 0.007 0.000 1.172 426 L CA -0.189 54.656 54.840 0.007 0.000 0.980 426 L CB 0.210 42.273 42.059 0.007 0.000 1.299 426 L HN 0.034 nan 8.230 nan 0.000 0.535 427 A N 0.172 122.996 122.820 0.007 0.000 2.032 427 A HA -0.212 4.110 4.320 0.003 0.000 0.221 427 A C 1.636 179.222 177.584 0.005 0.000 1.165 427 A CA 1.846 53.886 52.037 0.006 0.000 0.645 427 A CB -0.209 18.795 19.000 0.007 0.000 0.807 427 A HN 0.336 nan 8.150 nan 0.000 0.453 428 D N -1.270 119.133 120.400 0.004 0.000 2.350 428 D HA 0.129 4.771 4.640 0.003 0.000 0.213 428 D C 0.440 176.742 176.300 0.003 0.000 1.031 428 D CA -0.190 53.812 54.000 0.003 0.000 0.861 428 D CB -0.204 40.598 40.800 0.003 0.000 0.926 428 D HN 0.341 nan 8.370 nan 0.000 0.520 429 L N 1.752 122.977 121.223 0.003 0.000 2.525 429 L HA 0.031 4.373 4.340 0.003 0.000 0.278 429 L C 0.213 177.084 176.870 0.002 0.000 1.218 429 L CA 0.771 55.612 54.840 0.002 0.000 0.878 429 L CB 0.149 42.209 42.059 0.002 0.000 1.127 429 L HN -0.181 nan 8.230 nan 0.000 0.492 430 R N 2.881 123.382 120.500 0.001 0.000 2.799 430 R HA 0.713 5.055 4.340 0.003 0.000 0.270 430 R C -0.256 176.045 176.300 0.001 0.000 1.010 430 R CA -0.310 55.790 56.100 0.001 0.000 0.916 430 R CB 1.381 31.682 30.300 0.001 0.000 1.228 430 R HN 0.797 nan 8.270 nan 0.000 0.469 431 G N -0.411 108.389 108.800 0.001 0.000 3.119 431 G HA2 0.243 4.205 3.960 0.003 0.000 0.206 431 G HA3 0.243 4.205 3.960 0.003 0.000 0.206 431 G C 0.002 174.902 174.900 0.000 0.000 1.313 431 G CA -0.266 44.835 45.100 0.000 0.000 1.010 431 G HN 0.393 nan 8.290 nan 0.000 0.578 432 Q N -0.541 119.260 119.800 0.000 0.000 2.311 432 Q HA 0.098 4.440 4.340 0.003 0.000 0.203 432 Q C 0.090 176.091 176.000 0.001 0.000 0.954 432 Q CA 1.006 56.809 55.803 0.000 0.000 0.885 432 Q CB 0.050 28.788 28.738 0.000 0.000 0.963 432 Q HN 0.612 nan 8.270 nan 0.000 0.471 433 N N -3.020 115.680 118.700 0.001 0.000 3.020 433 N HA 0.373 5.115 4.740 0.003 0.000 0.248 433 N C -0.180 175.330 175.510 0.001 0.000 1.480 433 N CA -0.069 52.981 53.050 0.001 0.000 0.874 433 N CB 0.219 38.707 38.487 0.001 0.000 1.433 433 N HN -0.145 nan 8.380 nan 0.000 0.530 434 A N -0.212 122.609 122.820 0.001 0.000 1.917 434 A HA -0.208 4.114 4.320 0.003 0.000 0.219 434 A C 1.244 178.829 177.584 0.002 0.000 1.182 434 A CA 2.123 54.160 52.037 0.001 0.000 0.633 434 A CB -1.054 17.946 19.000 0.001 0.000 0.819 434 A HN 0.744 nan 8.150 nan 0.000 0.448 435 D N -0.600 119.801 120.400 0.002 0.000 2.144 435 D HA -0.137 4.505 4.640 0.003 0.000 0.199 435 D C 2.177 178.478 176.300 0.003 0.000 0.984 435 D CA 1.376 55.378 54.000 0.002 0.000 0.834 435 D CB -0.366 40.436 40.800 0.003 0.000 0.955 435 D HN 0.634 nan 8.370 nan 0.000 0.465 436 Q N -0.063 119.738 119.800 0.002 0.000 2.167 436 Q HA -0.063 4.279 4.340 0.003 0.000 0.202 436 Q C 1.682 177.684 176.000 0.002 0.000 0.970 436 Q CA 0.610 56.414 55.803 0.002 0.000 0.855 436 Q CB 0.065 28.804 28.738 0.001 0.000 0.911 436 Q HN 0.237 nan 8.270 nan 0.000 0.438 437 N N -0.015 118.686 118.700 0.002 0.000 2.188 437 N HA -0.111 4.631 4.740 0.003 0.000 0.184 437 N C 1.780 177.292 175.510 0.002 0.000 1.018 437 N CA 0.861 53.912 53.050 0.002 0.000 0.858 437 N CB -0.175 38.312 38.487 0.002 0.000 0.989 437 N HN 0.042 nan 8.380 nan 0.000 0.426 438 V N 0.781 120.696 119.914 0.002 0.000 2.427 438 V HA -0.110 4.012 4.120 0.003 0.000 0.248 438 V C 2.397 178.493 176.094 0.003 0.000 1.051 438 V CA 1.906 64.208 62.300 0.003 0.000 1.048 438 V CB -1.130 30.694 31.823 0.003 0.000 0.666 438 V HN 0.322 nan 8.190 nan 0.000 0.456 439 G N 0.008 108.810 108.800 0.003 0.000 2.446 439 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 439 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 439 G C 1.585 176.487 174.900 0.003 0.000 1.168 439 G CA 1.121 46.224 45.100 0.003 0.000 0.771 439 G HN 0.468 nan 8.290 nan 0.000 0.551 440 I N 0.446 121.018 120.570 0.002 0.000 2.118 440 I HA -0.203 3.969 4.170 0.003 0.000 0.241 440 I C 2.780 178.899 176.117 0.003 0.000 1.070 440 I CA 1.273 62.575 61.300 0.002 0.000 1.327 440 I CB -0.102 37.899 38.000 0.002 0.000 1.034 440 I HN 0.022 nan 8.210 nan 0.000 0.405 441 K N 0.412 120.814 120.400 0.004 0.000 2.097 441 K HA -0.094 4.228 4.320 0.003 0.000 0.206 441 K C 2.119 178.722 176.600 0.005 0.000 1.049 441 K CA 1.020 57.309 56.287 0.004 0.000 0.933 441 K CB -0.781 31.721 32.500 0.004 0.000 0.717 441 K HN 0.221 nan 8.250 nan 0.000 0.442 442 V N 1.668 121.585 119.914 0.005 0.000 2.332 442 V HA -0.279 3.843 4.120 0.003 0.000 0.248 442 V C 2.463 178.560 176.094 0.006 0.000 1.055 442 V CA 2.096 64.399 62.300 0.005 0.000 1.038 442 V CB -0.754 31.072 31.823 0.005 0.000 0.651 442 V HN 0.318 nan 8.190 nan 0.000 0.450 443 A N -0.416 122.407 122.820 0.005 0.000 1.873 443 A HA -0.106 4.216 4.320 0.003 0.000 0.215 443 A C 2.170 179.758 177.584 0.007 0.000 1.186 443 A CA 1.594 53.634 52.037 0.006 0.000 0.616 443 A CB -0.502 18.500 19.000 0.004 0.000 0.823 443 A HN 0.499 nan 8.150 nan 0.000 0.442 444 L N -1.199 120.028 121.223 0.006 0.000 2.131 444 L HA -0.166 4.176 4.340 0.003 0.000 0.210 444 L C 2.799 179.674 176.870 0.008 0.000 1.092 444 L CA 1.638 56.483 54.840 0.008 0.000 0.759 444 L CB -0.507 41.556 42.059 0.007 0.000 0.903 444 L HN 0.426 nan 8.230 nan 0.000 0.435 445 R N 0.254 120.758 120.500 0.007 0.000 2.073 445 R HA -0.104 4.238 4.340 0.003 0.000 0.229 445 R C 2.372 178.677 176.300 0.007 0.000 1.120 445 R CA 1.228 57.332 56.100 0.007 0.000 0.967 445 R CB -0.166 30.137 30.300 0.006 0.000 0.862 445 R HN 0.326 nan 8.270 nan 0.000 0.436 446 A N 0.497 123.322 122.820 0.008 0.000 2.015 446 A HA -0.135 4.187 4.320 0.003 0.000 0.219 446 A C 2.037 179.627 177.584 0.010 0.000 1.163 446 A CA 1.134 53.176 52.037 0.009 0.000 0.646 446 A CB -0.348 18.658 19.000 0.010 0.000 0.806 446 A HN 0.315 nan 8.150 nan 0.000 0.448 447 M N -0.575 119.032 119.600 0.011 0.000 2.446 447 M HA -0.132 4.350 4.480 0.003 0.000 0.263 447 M C 1.467 177.775 176.300 0.013 0.000 1.066 447 M CA 1.126 56.433 55.300 0.012 0.000 1.087 447 M CB -0.229 32.379 32.600 0.012 0.000 1.406 447 M HN 0.485 nan 8.290 nan 0.000 0.459 448 E N 0.010 120.216 120.200 0.011 0.000 2.385 448 E HA 0.016 4.368 4.350 0.003 0.000 0.194 448 E C 2.066 178.670 176.600 0.006 0.000 1.013 448 E CA 0.507 56.912 56.400 0.009 0.000 0.866 448 E CB 0.047 29.751 29.700 0.007 0.000 0.832 448 E HN 0.479 nan 8.360 nan 0.000 0.500 449 A N 2.437 125.261 122.820 0.007 0.000 1.908 449 A HA -0.136 4.186 4.320 0.003 0.000 0.218 449 A C -0.295 177.292 177.584 0.005 0.000 1.181 449 A CA 1.282 53.322 52.037 0.005 0.000 0.627 449 A CB -1.338 17.666 19.000 0.007 0.000 0.818 449 A HN 0.134 nan 8.150 nan 0.000 0.445 450 P HA -0.139 nan 4.420 nan 0.000 0.216 450 P C 1.799 179.104 177.300 0.009 0.000 1.153 450 P CA 0.919 64.025 63.100 0.010 0.000 0.848 450 P CB -0.113 31.595 31.700 0.014 0.000 0.787 451 L N -0.734 120.494 121.223 0.009 0.000 2.046 451 L HA -0.159 4.183 4.340 0.003 0.000 0.208 451 L C 2.402 179.267 176.870 -0.008 0.000 1.077 451 L CA 1.680 56.525 54.840 0.008 0.000 0.747 451 L CB -0.269 41.795 42.059 0.008 0.000 0.896 451 L HN -0.191 nan 8.230 nan 0.000 0.432 452 R N -0.688 119.804 120.500 -0.013 0.000 2.081 452 R HA -0.221 4.121 4.340 0.003 0.000 0.235 452 R C 2.333 178.623 176.300 -0.018 0.000 1.131 452 R CA 1.701 57.787 56.100 -0.023 0.000 0.960 452 R CB -0.330 29.961 30.300 -0.016 0.000 0.856 452 R HN 0.382 nan 8.270 nan 0.000 0.436 453 Q N 0.983 120.779 119.800 -0.007 0.000 2.119 453 Q HA -0.053 4.289 4.340 0.003 0.000 0.201 453 Q C 1.779 177.780 176.000 0.001 0.000 0.972 453 Q CA 1.414 57.215 55.803 -0.003 0.000 0.847 453 Q CB -0.068 28.670 28.738 0.001 0.000 0.903 453 Q HN 0.345 nan 8.270 nan 0.000 0.433 454 I N -0.867 119.708 120.570 0.007 0.000 2.226 454 I HA -0.246 3.926 4.170 0.003 0.000 0.245 454 I C 1.947 178.082 176.117 0.030 0.000 1.100 454 I CA 0.764 62.077 61.300 0.020 0.000 1.374 454 I CB -0.161 37.858 38.000 0.032 0.000 1.057 454 I HN 0.063 nan 8.210 nan 0.000 0.413 455 V N 0.501 120.420 119.914 0.008 0.000 2.307 455 V HA -0.275 3.847 4.120 0.003 0.000 0.245 455 V C 2.377 178.462 176.094 -0.015 0.000 1.045 455 V CA 1.539 63.827 62.300 -0.021 0.000 1.024 455 V CB -0.496 31.244 31.823 -0.138 0.000 0.651 455 V HN 0.333 nan 8.190 nan 0.000 0.449 456 L N 0.942 122.153 121.223 -0.019 0.000 2.042 456 L HA -0.186 4.156 4.340 0.003 0.000 0.210 456 L C 2.162 179.032 176.870 -0.001 0.000 1.076 456 L CA 2.005 56.838 54.840 -0.012 0.000 0.749 456 L CB -0.971 41.081 42.059 -0.011 0.000 0.893 456 L HN 0.336 nan 8.230 nan 0.000 0.432 457 N N -1.375 117.328 118.700 0.004 0.000 2.364 457 N HA -0.154 4.588 4.740 0.003 0.000 0.183 457 N C 1.735 177.252 175.510 0.012 0.000 1.022 457 N CA 1.470 54.524 53.050 0.007 0.000 0.883 457 N CB -0.712 37.778 38.487 0.006 0.000 0.965 457 N HN 0.421 nan 8.380 nan 0.000 0.438 458 C N -0.743 118.570 119.300 0.023 0.000 2.500 458 C HA 0.241 4.703 4.460 0.003 0.000 0.273 458 C C 1.693 176.698 174.990 0.025 0.000 1.428 458 C CA 0.468 59.506 59.018 0.034 0.000 1.766 458 C CB -1.148 26.640 27.740 0.079 0.000 1.817 458 C HN 0.629 nan 8.230 nan 0.000 0.543 459 G N 0.802 109.610 108.800 0.013 0.000 2.136 459 G HA2 -0.157 3.805 3.960 0.003 0.000 0.242 459 G HA3 -0.157 3.805 3.960 0.003 0.000 0.242 459 G C -0.152 174.752 174.900 0.007 0.000 0.989 459 G CA 0.242 45.347 45.100 0.008 0.000 0.682 459 G HN 0.480 nan 8.290 nan 0.000 0.522 460 E N 0.093 120.293 120.200 -0.000 0.000 2.446 460 E HA 0.469 4.821 4.350 0.003 0.000 0.251 460 E C 0.229 176.802 176.600 -0.045 0.000 1.087 460 E CA -0.702 55.687 56.400 -0.019 0.000 0.937 460 E CB 0.496 30.177 29.700 -0.032 0.000 1.254 460 E HN 0.485 nan 8.360 nan 0.000 0.479 461 E N 1.538 121.700 120.200 -0.063 0.000 2.046 461 E HA 0.155 4.507 4.350 0.003 0.000 0.279 461 E C -1.814 174.736 176.600 -0.083 0.000 0.989 461 E CA -1.619 54.748 56.400 -0.056 0.000 0.798 461 E CB 1.041 30.721 29.700 -0.034 0.000 1.086 461 E HN 0.114 nan 8.360 nan 0.000 0.399 462 P HA -0.261 nan 4.420 nan 0.000 0.214 462 P C 1.182 178.447 177.300 -0.058 0.000 1.172 462 P CA 1.370 64.429 63.100 -0.068 0.000 0.925 462 P CB 0.250 31.926 31.700 -0.040 0.000 0.793 463 S N -1.097 114.581 115.700 -0.036 0.000 2.383 463 S HA -0.114 4.358 4.470 0.003 0.000 0.229 463 S C 1.983 176.571 174.600 -0.020 0.000 1.030 463 S CA 1.162 59.349 58.200 -0.023 0.000 1.002 463 S CB -1.138 62.053 63.200 -0.014 0.000 0.829 463 S HN -0.061 nan 8.310 nan 0.000 0.467 464 V N 1.158 121.057 119.914 -0.026 0.000 2.307 464 V HA -0.111 4.011 4.120 0.003 0.000 0.245 464 V C 2.277 178.371 176.094 -0.000 0.000 1.045 464 V CA 1.381 63.674 62.300 -0.010 0.000 1.024 464 V CB -0.612 31.208 31.823 -0.005 0.000 0.651 464 V HN 0.344 nan 8.190 nan 0.000 0.449 465 V N 0.278 120.157 119.914 -0.059 0.000 2.358 465 V HA -0.199 3.923 4.120 0.003 0.000 0.246 465 V C 2.690 178.782 176.094 -0.003 0.000 1.047 465 V CA 1.845 64.100 62.300 -0.076 0.000 1.035 465 V CB -1.095 30.455 31.823 -0.456 0.000 0.658 465 V HN 0.542 nan 8.190 nan 0.000 0.452 466 A N 0.516 123.318 122.820 -0.029 0.000 1.902 466 A HA -0.294 4.028 4.320 0.003 0.000 0.217 466 A C 2.071 179.670 177.584 0.026 0.000 1.181 466 A CA 2.380 54.418 52.037 0.000 0.000 0.623 466 A CB -0.866 18.128 19.000 -0.009 0.000 0.818 466 A HN 0.616 nan 8.150 nan 0.000 0.443 467 N N -0.747 117.964 118.700 0.018 0.000 2.120 467 N HA -0.118 4.624 4.740 0.003 0.000 0.188 467 N C 1.673 177.204 175.510 0.034 0.000 1.024 467 N CA 2.236 55.299 53.050 0.021 0.000 0.852 467 N CB -0.301 38.191 38.487 0.008 0.000 1.003 467 N HN 0.400 nan 8.380 nan 0.000 0.424 468 T N -0.523 114.054 114.554 0.039 0.000 2.737 468 T HA -0.068 4.284 4.350 0.003 0.000 0.265 468 T C 1.962 176.746 174.700 0.141 0.000 1.038 468 T CA 1.251 63.365 62.100 0.022 0.000 1.144 468 T CB -0.448 68.344 68.868 -0.127 0.000 0.866 468 T HN 0.008 nan 8.240 nan 0.000 0.434 469 V N 1.763 121.771 119.914 0.156 0.000 2.255 469 V HA -0.197 3.925 4.120 0.003 0.000 0.247 469 V C 2.477 178.681 176.094 0.183 0.000 1.051 469 V CA 1.607 64.005 62.300 0.164 0.000 1.018 469 V CB -0.519 31.357 31.823 0.088 0.000 0.641 469 V HN 0.470 nan 8.190 nan 0.000 0.445 470 K N 0.212 120.677 120.400 0.109 0.000 2.211 470 K HA -0.137 4.185 4.320 0.003 0.000 0.204 470 K C 2.134 178.783 176.600 0.081 0.000 1.047 470 K CA 1.392 57.728 56.287 0.083 0.000 0.935 470 K CB -0.552 31.978 32.500 0.050 0.000 0.728 470 K HN 0.593 nan 8.250 nan 0.000 0.452 471 G N 1.008 109.859 108.800 0.085 0.000 2.484 471 G HA2 -0.074 3.888 3.960 0.003 0.000 0.218 471 G HA3 -0.074 3.888 3.960 0.003 0.000 0.218 471 G C 0.829 175.750 174.900 0.036 0.000 1.130 471 G CA 0.625 45.753 45.100 0.047 0.000 0.784 471 G HN 0.368 nan 8.290 nan 0.000 0.543 472 G N -0.875 107.995 108.800 0.118 0.000 2.531 472 G HA2 0.495 4.457 3.960 0.003 0.000 0.253 472 G HA3 0.495 4.457 3.960 0.003 0.000 0.253 472 G C -0.800 174.144 174.900 0.073 0.000 1.439 472 G CA -0.366 44.750 45.100 0.027 0.000 1.056 472 G HN 0.177 nan 8.290 nan 0.000 0.555 473 D N -2.313 118.128 120.400 0.068 0.000 2.626 473 D HA 0.482 5.124 4.640 0.003 0.000 0.278 473 D C 0.759 177.121 176.300 0.104 0.000 1.211 473 D CA 0.509 54.550 54.000 0.069 0.000 0.903 473 D CB 1.772 42.582 40.800 0.017 0.000 1.408 473 D HN 0.879 nan 8.370 nan 0.000 0.454 474 G N 1.037 109.884 108.800 0.078 0.000 2.614 474 G HA2 -0.356 3.606 3.960 0.003 0.000 0.303 474 G HA3 -0.356 3.606 3.960 0.003 0.000 0.303 474 G C 0.230 175.193 174.900 0.105 0.000 1.270 474 G CA 0.589 45.736 45.100 0.078 0.000 0.988 474 G HN 0.640 nan 8.290 nan 0.000 0.551 475 N N 0.025 118.788 118.700 0.105 0.000 2.362 475 N HA 0.274 5.016 4.740 0.003 0.000 0.211 475 N C 0.088 175.689 175.510 0.152 0.000 1.170 475 N CA -0.112 52.999 53.050 0.103 0.000 0.828 475 N CB 0.162 38.691 38.487 0.070 0.000 1.034 475 N HN 0.491 nan 8.380 nan 0.000 0.475 476 Y N 1.348 121.682 120.300 0.056 0.000 2.544 476 Y HA 0.388 4.939 4.550 0.002 0.000 0.330 476 Y C 0.697 176.666 175.900 0.116 0.000 1.136 476 Y CA -0.052 58.097 58.100 0.082 0.000 1.417 476 Y CB 0.060 38.562 38.460 0.071 0.000 1.229 476 Y HN 0.048 nan 8.280 nan 0.000 0.532 477 G N 4.105 112.726 108.800 -0.298 0.000 2.782 477 G HA2 0.281 4.243 3.960 0.003 0.000 0.304 477 G HA3 0.281 4.243 3.960 0.003 0.000 0.304 477 G C -2.434 172.359 174.900 -0.179 0.000 1.315 477 G CA -0.877 44.102 45.100 -0.202 0.000 0.791 477 G HN 0.504 nan 8.290 nan 0.000 0.519 478 Y N 1.463 121.614 120.300 -0.248 0.000 2.328 478 Y HA 0.568 5.120 4.550 0.004 0.000 0.337 478 Y C -0.183 175.572 175.900 -0.241 0.000 0.966 478 Y CA -1.377 56.505 58.100 -0.364 0.000 1.136 478 Y CB 1.589 39.819 38.460 -0.383 0.000 1.170 478 Y HN 0.423 nan 8.280 nan 0.000 0.470 479 N N 4.552 122.841 118.700 -0.686 0.000 2.415 479 N HA 0.201 4.943 4.740 0.003 0.000 0.246 479 N C 0.300 175.384 175.510 -0.710 0.000 1.078 479 N CA 0.536 53.288 53.050 -0.497 0.000 0.942 479 N CB 1.552 39.828 38.487 -0.352 0.000 1.140 479 N HN 0.902 nan 8.380 nan 0.000 0.501 480 A N 3.614 126.196 122.820 -0.395 0.000 2.066 480 A HA 0.073 4.395 4.320 0.003 0.000 0.218 480 A C 1.953 179.431 177.584 -0.176 0.000 1.157 480 A CA 1.303 53.195 52.037 -0.241 0.000 0.670 480 A CB -0.269 18.717 19.000 -0.023 0.000 0.804 480 A HN 0.706 nan 8.150 nan 0.000 0.453 481 A N -0.212 122.508 122.820 -0.167 0.000 1.897 481 A HA -0.029 4.293 4.320 0.003 0.000 0.215 481 A C 2.302 179.810 177.584 -0.126 0.000 1.181 481 A CA 2.192 54.160 52.037 -0.114 0.000 0.620 481 A CB -0.882 18.063 19.000 -0.091 0.000 0.821 481 A HN 0.714 nan 8.150 nan 0.000 0.443 482 T N -3.837 110.609 114.554 -0.179 0.000 3.040 482 T HA 0.252 4.604 4.350 0.003 0.000 0.250 482 T C 0.238 174.817 174.700 -0.203 0.000 1.058 482 T CA 0.638 62.645 62.100 -0.155 0.000 0.988 482 T CB -0.210 68.575 68.868 -0.137 0.000 0.993 482 T HN 0.517 nan 8.240 nan 0.000 0.519 483 E N 1.377 121.364 120.200 -0.354 0.000 2.271 483 E HA -0.130 4.222 4.350 0.003 0.000 0.223 483 E C -0.861 175.501 176.600 -0.396 0.000 1.223 483 E CA 0.391 56.528 56.400 -0.438 0.000 0.704 483 E CB -0.779 28.872 29.700 -0.081 0.000 1.194 483 E HN 0.634 nan 8.360 nan 0.000 0.375 484 E N -0.305 119.559 120.200 -0.559 0.000 2.367 484 E HA 0.327 4.679 4.350 0.003 0.000 0.273 484 E C -0.700 175.663 176.600 -0.394 0.000 0.903 484 E CA -0.755 55.474 56.400 -0.284 0.000 0.764 484 E CB 0.997 30.623 29.700 -0.123 0.000 1.252 484 E HN 0.066 nan 8.360 nan 0.000 0.446 485 Y N 0.002 120.292 120.300 -0.016 0.000 2.316 485 Y HA 0.589 5.141 4.550 0.002 0.000 0.324 485 Y C 1.194 177.093 175.900 -0.000 0.000 1.267 485 Y CA 0.640 58.722 58.100 -0.029 0.000 1.311 485 Y CB 1.629 40.134 38.460 0.074 0.000 1.267 485 Y HN 0.654 nan 8.280 nan 0.000 0.516 486 G N 0.931 109.802 108.800 0.119 0.000 2.320 486 G HA2 0.023 3.985 3.960 0.003 0.000 0.296 486 G HA3 0.023 3.985 3.960 0.003 0.000 0.296 486 G C -1.999 172.989 174.900 0.147 0.000 1.306 486 G CA -1.175 44.024 45.100 0.165 0.000 0.836 486 G HN 0.531 nan 8.290 nan 0.000 0.517 487 N N 0.768 119.553 118.700 0.142 0.000 2.422 487 N HA 0.137 4.879 4.740 0.003 0.000 0.264 487 N C 1.544 177.087 175.510 0.054 0.000 1.063 487 N CA -0.604 52.518 53.050 0.120 0.000 0.959 487 N CB 0.952 39.502 38.487 0.106 0.000 1.087 487 N HN 0.339 nan 8.380 nan 0.000 0.483 488 M N 3.446 123.070 119.600 0.040 0.000 2.213 488 M HA -0.126 4.356 4.480 0.003 0.000 0.263 488 M C 1.628 177.936 176.300 0.014 0.000 1.062 488 M CA 0.863 56.170 55.300 0.012 0.000 1.105 488 M CB -0.592 32.014 32.600 0.009 0.000 1.385 488 M HN 0.568 nan 8.290 nan 0.000 0.417 489 I N 0.432 121.018 120.570 0.026 0.000 2.193 489 I HA -0.237 3.935 4.170 0.003 0.000 0.240 489 I C 2.170 178.298 176.117 0.018 0.000 1.084 489 I CA 1.557 62.869 61.300 0.021 0.000 1.365 489 I CB -1.441 36.575 38.000 0.026 0.000 1.064 489 I HN 0.258 nan 8.210 nan 0.000 0.410 490 D N 0.718 121.133 120.400 0.025 0.000 2.149 490 D HA -0.204 4.438 4.640 0.003 0.000 0.198 490 D C 2.114 178.421 176.300 0.011 0.000 0.990 490 D CA 1.400 55.412 54.000 0.021 0.000 0.839 490 D CB -0.013 40.806 40.800 0.032 0.000 0.948 490 D HN 0.252 nan 8.370 nan 0.000 0.460 491 M N -1.217 118.386 119.600 0.005 0.000 2.561 491 M HA 0.208 4.690 4.480 0.003 0.000 0.238 491 M C 1.234 177.526 176.300 -0.014 0.000 1.131 491 M CA 0.640 55.934 55.300 -0.011 0.000 1.046 491 M CB 0.597 33.180 32.600 -0.028 0.000 1.532 491 M HN 0.182 nan 8.290 nan 0.000 0.497 492 G N 2.281 111.078 108.800 -0.006 0.000 2.198 492 G HA2 -0.243 3.719 3.960 0.003 0.000 0.257 492 G HA3 -0.243 3.719 3.960 0.003 0.000 0.257 492 G C -0.060 174.834 174.900 -0.011 0.000 1.042 492 G CA -0.176 44.920 45.100 -0.006 0.000 0.791 492 G HN 0.529 nan 8.290 nan 0.000 0.502 493 I N 0.835 121.397 120.570 -0.013 0.000 2.361 493 I HA 0.468 4.640 4.170 0.003 0.000 0.282 493 I C 0.451 176.564 176.117 -0.005 0.000 1.075 493 I CA -0.471 60.819 61.300 -0.017 0.000 1.205 493 I CB 0.467 38.448 38.000 -0.032 0.000 1.406 493 I HN 0.005 nan 8.210 nan 0.000 0.481 494 L N 4.773 125.996 121.223 0.000 0.000 2.333 494 L HA 0.679 5.021 4.340 0.003 0.000 0.263 494 L C -0.994 175.883 176.870 0.010 0.000 1.014 494 L CA -0.931 53.913 54.840 0.007 0.000 0.820 494 L CB 2.147 44.211 42.059 0.009 0.000 1.352 494 L HN 0.298 nan 8.230 nan 0.000 0.421 495 D N 0.539 120.947 120.400 0.015 0.000 2.619 495 D HA 0.406 5.048 4.640 0.003 0.000 0.241 495 D C -2.639 173.675 176.300 0.023 0.000 1.087 495 D CA -1.430 52.582 54.000 0.019 0.000 0.851 495 D CB 2.437 43.249 40.800 0.020 0.000 1.474 495 D HN 0.100 nan 8.370 nan 0.000 0.478 496 P HA 0.096 nan 4.420 nan 0.000 0.268 496 P C 0.789 178.105 177.300 0.026 0.000 1.204 496 P CA -0.004 63.112 63.100 0.027 0.000 0.768 496 P CB 0.684 32.406 31.700 0.036 0.000 0.842 497 T N 2.156 116.722 114.554 0.021 0.000 2.803 497 T HA -0.191 4.161 4.350 0.003 0.000 0.269 497 T C 1.602 176.315 174.700 0.023 0.000 1.052 497 T CA 1.190 63.302 62.100 0.020 0.000 1.136 497 T CB -0.264 68.612 68.868 0.014 0.000 0.864 497 T HN 0.491 nan 8.240 nan 0.000 0.467 498 K N 1.039 121.453 120.400 0.025 0.000 2.097 498 K HA -0.093 4.229 4.320 0.003 0.000 0.206 498 K C 2.434 179.063 176.600 0.049 0.000 1.049 498 K CA 1.417 57.723 56.287 0.032 0.000 0.933 498 K CB -0.251 32.265 32.500 0.027 0.000 0.717 498 K HN 0.379 nan 8.250 nan 0.000 0.442 499 V N -0.912 119.034 119.914 0.052 0.000 2.488 499 V HA -0.116 4.006 4.120 0.003 0.000 0.246 499 V C 1.771 177.899 176.094 0.056 0.000 1.046 499 V CA 2.072 64.409 62.300 0.063 0.000 1.053 499 V CB -0.594 31.266 31.823 0.061 0.000 0.679 499 V HN 0.215 nan 8.190 nan 0.000 0.458 500 T N 0.579 115.158 114.554 0.042 0.000 2.777 500 T HA -0.139 4.213 4.350 0.003 0.000 0.266 500 T C 1.987 176.707 174.700 0.033 0.000 1.040 500 T CA 2.103 64.224 62.100 0.035 0.000 1.141 500 T CB -0.374 68.510 68.868 0.026 0.000 0.868 500 T HN 0.605 nan 8.240 nan 0.000 0.444 501 R N 0.923 121.440 120.500 0.028 0.000 2.073 501 R HA -0.072 4.270 4.340 0.003 0.000 0.234 501 R C 2.512 178.822 176.300 0.016 0.000 1.134 501 R CA 1.691 57.799 56.100 0.013 0.000 0.952 501 R CB -0.333 29.971 30.300 0.005 0.000 0.850 501 R HN 0.240 nan 8.270 nan 0.000 0.433 502 S N 0.622 116.356 115.700 0.057 0.000 2.368 502 S HA -0.103 4.369 4.470 0.003 0.000 0.225 502 S C 2.009 176.725 174.600 0.192 0.000 1.030 502 S CA 1.084 59.361 58.200 0.129 0.000 0.999 502 S CB -0.201 63.128 63.200 0.215 0.000 0.844 502 S HN 0.566 nan 8.310 nan 0.000 0.459 503 A N 1.620 124.519 122.820 0.132 0.000 1.883 503 A HA -0.081 4.241 4.320 0.003 0.000 0.217 503 A C 2.144 179.785 177.584 0.095 0.000 1.186 503 A CA 1.546 53.654 52.037 0.120 0.000 0.624 503 A CB -0.836 18.206 19.000 0.071 0.000 0.822 503 A HN 0.414 nan 8.150 nan 0.000 0.444 504 L N -0.103 121.150 121.223 0.050 0.000 2.017 504 L HA -0.211 4.131 4.340 0.003 0.000 0.208 504 L C 2.491 179.359 176.870 -0.004 0.000 1.073 504 L CA 2.439 57.293 54.840 0.022 0.000 0.745 504 L CB -0.766 41.297 42.059 0.008 0.000 0.894 504 L HN 0.528 nan 8.230 nan 0.000 0.432 505 Q N -2.035 117.732 119.800 -0.056 0.000 2.119 505 Q HA -0.195 4.147 4.340 0.003 0.000 0.201 505 Q C 2.094 177.980 176.000 -0.190 0.000 0.972 505 Q CA 1.745 57.453 55.803 -0.157 0.000 0.847 505 Q CB -0.236 28.344 28.738 -0.264 0.000 0.903 505 Q HN 0.529 nan 8.270 nan 0.000 0.433 506 Y N 0.148 120.451 120.300 0.005 0.000 2.286 506 Y HA -0.078 4.474 4.550 0.003 0.000 0.293 506 Y C 2.347 178.250 175.900 0.004 0.000 1.124 506 Y CA 0.817 58.920 58.100 0.004 0.000 1.178 506 Y CB -0.472 37.991 38.460 0.004 0.000 1.010 506 Y HN 0.113 nan 8.280 nan 0.000 0.536 507 A N 0.113 123.019 122.820 0.142 0.000 1.877 507 A HA -0.145 4.177 4.320 0.003 0.000 0.216 507 A C 2.455 180.071 177.584 0.053 0.000 1.186 507 A CA 1.961 54.049 52.037 0.084 0.000 0.620 507 A CB -1.262 17.774 19.000 0.059 0.000 0.822 507 A HN 0.374 nan 8.150 nan 0.000 0.443 508 A N -0.765 122.073 122.820 0.029 0.000 1.933 508 A HA -0.087 4.235 4.320 0.003 0.000 0.218 508 A C 2.473 180.064 177.584 0.012 0.000 1.175 508 A CA 2.215 54.259 52.037 0.011 0.000 0.628 508 A CB -0.878 18.117 19.000 -0.009 0.000 0.814 508 A HN 0.632 nan 8.150 nan 0.000 0.444 509 S N -0.519 115.189 115.700 0.013 0.000 2.338 509 S HA -0.127 4.345 4.470 0.003 0.000 0.218 509 S C 1.905 176.531 174.600 0.044 0.000 1.032 509 S CA 1.756 59.968 58.200 0.020 0.000 0.999 509 S CB -0.568 62.645 63.200 0.021 0.000 0.905 509 S HN 0.303 nan 8.310 nan 0.000 0.439 510 V N 2.424 122.380 119.914 0.069 0.000 2.427 510 V HA -0.074 4.048 4.120 0.003 0.000 0.248 510 V C 2.939 179.055 176.094 0.037 0.000 1.051 510 V CA 1.644 63.977 62.300 0.056 0.000 1.048 510 V CB -1.457 30.402 31.823 0.061 0.000 0.666 510 V HN 0.631 nan 8.190 nan 0.000 0.456 511 A N 0.778 123.618 122.820 0.034 0.000 1.877 511 A HA -0.112 4.210 4.320 0.003 0.000 0.216 511 A C 2.447 180.043 177.584 0.020 0.000 1.186 511 A CA 1.974 54.026 52.037 0.025 0.000 0.620 511 A CB -1.278 17.736 19.000 0.022 0.000 0.822 511 A HN 0.523 nan 8.150 nan 0.000 0.443 512 G N -0.315 108.496 108.800 0.018 0.000 2.442 512 G HA2 -0.165 3.797 3.960 0.003 0.000 0.219 512 G HA3 -0.165 3.797 3.960 0.003 0.000 0.219 512 G C 1.545 176.454 174.900 0.016 0.000 1.141 512 G CA 1.062 46.170 45.100 0.014 0.000 0.763 512 G HN 0.440 nan 8.290 nan 0.000 0.554 513 L N -0.270 120.965 121.223 0.020 0.000 2.027 513 L HA -0.012 4.330 4.340 0.003 0.000 0.206 513 L C 3.149 180.031 176.870 0.019 0.000 1.074 513 L CA 0.915 55.767 54.840 0.020 0.000 0.745 513 L CB -0.354 41.719 42.059 0.023 0.000 0.898 513 L HN 0.216 nan 8.230 nan 0.000 0.433 514 M N -0.422 119.190 119.600 0.020 0.000 2.086 514 M HA -0.236 4.246 4.480 0.003 0.000 0.261 514 M C 2.349 178.660 176.300 0.018 0.000 1.067 514 M CA 1.902 57.214 55.300 0.020 0.000 1.116 514 M CB -0.502 32.110 32.600 0.021 0.000 1.348 514 M HN 0.211 nan 8.290 nan 0.000 0.407 515 I N 0.256 120.836 120.570 0.016 0.000 2.423 515 I HA -0.231 3.941 4.170 0.003 0.000 0.254 515 I C 1.778 177.904 176.117 0.016 0.000 1.151 515 I CA 1.525 62.834 61.300 0.015 0.000 1.421 515 I CB -0.451 37.557 38.000 0.013 0.000 1.079 515 I HN 0.425 nan 8.210 nan 0.000 0.431 516 T N -3.590 110.974 114.554 0.016 0.000 3.176 516 T HA 0.152 4.504 4.350 0.003 0.000 0.263 516 T C 0.547 175.260 174.700 0.020 0.000 1.021 516 T CA -0.294 61.817 62.100 0.018 0.000 0.905 516 T CB -0.352 68.525 68.868 0.016 0.000 1.057 516 T HN -0.063 nan 8.240 nan 0.000 0.558 517 T N 2.550 117.116 114.554 0.020 0.000 2.780 517 T HA 0.279 4.631 4.350 0.003 0.000 0.294 517 T C 0.677 175.391 174.700 0.023 0.000 0.949 517 T CA -0.431 61.680 62.100 0.018 0.000 1.074 517 T CB 1.418 70.295 68.868 0.015 0.000 0.910 517 T HN 0.069 nan 8.240 nan 0.000 0.501 518 E N 0.628 120.845 120.200 0.030 0.000 2.447 518 E HA 0.170 4.522 4.350 0.003 0.000 0.204 518 E C 0.206 176.829 176.600 0.039 0.000 0.977 518 E CA 0.118 56.554 56.400 0.059 0.000 0.950 518 E CB 0.544 30.301 29.700 0.095 0.000 0.975 518 E HN 0.617 nan 8.360 nan 0.000 0.496 519 C N 0.278 119.551 119.300 -0.046 0.000 2.985 519 C HA 0.684 5.146 4.460 0.003 0.000 0.332 519 C C -1.452 173.447 174.990 -0.152 0.000 1.164 519 C CA -0.702 58.180 59.018 -0.226 0.000 1.347 519 C CB 0.366 27.904 27.740 -0.336 0.000 1.764 519 C HN 0.121 nan 8.230 nan 0.000 0.489 520 M N 4.730 124.239 119.600 -0.151 0.000 2.395 520 M HA 0.649 5.131 4.480 0.003 0.000 0.307 520 M C -1.098 175.265 176.300 0.105 0.000 1.091 520 M CA -0.618 54.709 55.300 0.044 0.000 0.919 520 M CB 2.181 34.925 32.600 0.240 0.000 1.662 520 M HN 0.413 nan 8.290 nan 0.000 0.440 521 V N 1.003 120.943 119.914 0.044 0.000 2.531 521 V HA 0.783 4.905 4.120 0.003 0.000 0.301 521 V C -0.385 175.656 176.094 -0.089 0.000 1.034 521 V CA -0.436 61.867 62.300 0.005 0.000 0.865 521 V CB 1.919 33.725 31.823 -0.028 0.000 0.995 521 V HN 0.957 nan 8.190 nan 0.000 0.424 522 T N 1.685 116.140 114.554 -0.166 0.000 2.843 522 T HA 0.356 4.708 4.350 0.003 0.000 0.302 522 T C -1.397 173.193 174.700 -0.183 0.000 1.232 522 T CA -0.582 61.359 62.100 -0.265 0.000 1.009 522 T CB 1.883 70.410 68.868 -0.567 0.000 1.254 522 T HN 0.657 nan 8.240 nan 0.000 0.504 523 D N 1.967 122.275 120.400 -0.153 0.000 2.443 523 D HA 0.192 4.834 4.640 0.003 0.000 0.239 523 D C 0.152 176.396 176.300 -0.094 0.000 1.136 523 D CA -0.072 53.870 54.000 -0.095 0.000 0.879 523 D CB 0.594 41.348 40.800 -0.077 0.000 1.195 523 D HN 0.303 nan 8.370 nan 0.000 0.443 524 L N 4.464 125.661 121.223 -0.043 0.000 2.456 524 L HA 0.136 4.478 4.340 0.003 0.000 0.272 524 L C -1.751 175.103 176.870 -0.026 0.000 1.189 524 L CA -1.097 53.733 54.840 -0.016 0.000 0.846 524 L CB 0.204 42.267 42.059 0.007 0.000 1.111 524 L HN 0.233 nan 8.230 nan 0.000 0.475 525 P HA 0.065 nan 4.420 nan 0.000 0.252 525 P C -1.097 176.198 177.300 -0.009 0.000 1.694 525 P CA 0.333 63.422 63.100 -0.018 0.000 1.163 525 P CB -0.098 31.601 31.700 -0.003 0.000 1.934 526 K N 0.000 120.392 120.400 -0.014 0.000 2.780 526 K HA 0.000 4.322 4.320 0.003 0.000 0.191 526 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 526 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543