REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gru_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 3 A N 1.582 124.398 122.820 -0.006 0.000 2.546 3 A HA 0.498 4.818 4.320 0.000 0.000 0.243 3 A C 0.424 178.006 177.584 -0.005 0.000 1.063 3 A CA 0.456 52.493 52.037 0.000 0.000 0.757 3 A CB -0.158 18.845 19.000 0.005 0.000 0.991 3 A HN 0.643 nan 8.150 nan 0.000 0.503 4 K N 0.891 121.293 120.400 0.004 0.000 2.419 4 K HA 0.529 4.849 4.320 0.000 0.000 0.246 4 K C -0.917 175.701 176.600 0.029 0.000 1.037 4 K CA -0.605 55.682 56.287 0.000 0.000 0.982 4 K CB 0.773 33.275 32.500 0.003 0.000 1.283 4 K HN 0.704 nan 8.250 nan 0.000 0.500 5 D N 0.812 121.242 120.400 0.051 0.000 2.386 5 D HA 0.208 4.848 4.640 0.000 0.000 0.247 5 D C -1.229 175.235 176.300 0.273 0.000 1.336 5 D CA -0.529 53.562 54.000 0.152 0.000 0.976 5 D CB 0.771 41.667 40.800 0.160 0.000 1.257 5 D HN 0.251 nan 8.370 nan 0.000 0.570 6 V N 0.961 120.974 119.914 0.165 0.000 2.617 6 V HA 0.715 4.835 4.120 0.000 0.000 0.298 6 V C -0.261 175.810 176.094 -0.038 0.000 1.048 6 V CA -0.404 61.917 62.300 0.035 0.000 0.964 6 V CB 1.555 33.306 31.823 -0.120 0.000 1.004 6 V HN 0.354 nan 8.190 nan 0.000 0.466 7 K N 3.460 123.698 120.400 -0.270 0.000 2.482 7 K HA 0.662 4.982 4.320 0.000 0.000 0.251 7 K C -1.684 174.714 176.600 -0.336 0.000 0.936 7 K CA -0.333 55.774 56.287 -0.299 0.000 0.791 7 K CB 2.165 34.243 32.500 -0.704 0.000 1.213 7 K HN 0.654 nan 8.250 nan 0.000 0.428 8 F N 0.254 120.138 119.950 -0.109 0.000 2.572 8 F HA 0.509 5.036 4.527 -0.000 0.000 0.342 8 F C 1.509 177.262 175.800 -0.077 0.000 1.064 8 F CA -0.077 57.881 58.000 -0.070 0.000 1.008 8 F CB 0.568 39.543 39.000 -0.042 0.000 1.303 8 F HN 0.787 nan 8.300 nan 0.000 0.492 9 G N 1.180 110.087 108.800 0.179 0.000 2.551 9 G HA2 -0.500 3.460 3.960 0.000 0.000 0.383 9 G HA3 -0.500 3.460 3.960 0.000 0.000 0.383 9 G C 1.025 175.936 174.900 0.020 0.000 1.370 9 G CA 1.085 46.230 45.100 0.075 0.000 0.940 9 G HN 0.943 nan 8.290 nan 0.000 0.524 10 N N 0.259 118.965 118.700 0.010 0.000 2.073 10 N HA -0.192 4.548 4.740 0.000 0.000 0.199 10 N C 1.727 177.220 175.510 -0.029 0.000 1.023 10 N CA 2.875 55.920 53.050 -0.008 0.000 0.880 10 N CB -0.365 38.118 38.487 -0.006 0.000 1.052 10 N HN 0.574 nan 8.380 nan 0.000 0.449 11 D N -0.098 120.280 120.400 -0.037 0.000 2.108 11 D HA -0.191 4.449 4.640 0.000 0.000 0.190 11 D C 1.949 178.173 176.300 -0.128 0.000 0.995 11 D CA 1.904 55.859 54.000 -0.075 0.000 0.834 11 D CB -1.068 39.682 40.800 -0.084 0.000 0.967 11 D HN 0.468 nan 8.370 nan 0.000 0.446 12 A N 1.183 123.901 122.820 -0.169 0.000 1.869 12 A HA -0.305 4.015 4.320 0.000 0.000 0.218 12 A C 2.175 179.689 177.584 -0.116 0.000 1.203 12 A CA 2.336 54.232 52.037 -0.236 0.000 0.638 12 A CB -0.732 18.146 19.000 -0.204 0.000 0.831 12 A HN 0.167 nan 8.150 nan 0.000 0.450 13 R N -0.882 119.581 120.500 -0.061 0.000 2.115 13 R HA -0.175 4.165 4.340 0.000 0.000 0.239 13 R C 2.106 178.393 176.300 -0.021 0.000 1.133 13 R CA 1.859 57.943 56.100 -0.027 0.000 0.935 13 R CB -1.113 29.178 30.300 -0.014 0.000 0.853 13 R HN 0.418 nan 8.270 nan 0.000 0.433 14 V N 1.954 121.853 119.914 -0.027 0.000 2.222 14 V HA -0.361 3.759 4.120 0.000 0.000 0.252 14 V C 2.434 178.523 176.094 -0.008 0.000 1.060 14 V CA 1.966 64.256 62.300 -0.017 0.000 1.027 14 V CB -0.569 31.241 31.823 -0.022 0.000 0.644 14 V HN 0.329 nan 8.190 nan 0.000 0.448 15 K N -0.618 119.770 120.400 -0.020 0.000 2.034 15 K HA -0.285 4.035 4.320 0.000 0.000 0.214 15 K C 2.171 178.797 176.600 0.043 0.000 1.051 15 K CA 2.390 58.688 56.287 0.017 0.000 0.931 15 K CB -0.766 31.740 32.500 0.010 0.000 0.715 15 K HN 0.519 nan 8.250 nan 0.000 0.446 16 M N 0.685 120.306 119.600 0.036 0.000 2.089 16 M HA -0.246 4.234 4.480 0.000 0.000 0.257 16 M C 2.186 178.505 176.300 0.031 0.000 1.071 16 M CA 1.587 56.915 55.300 0.046 0.000 1.096 16 M CB -0.183 32.435 32.600 0.031 0.000 1.330 16 M HN 0.126 nan 8.290 nan 0.000 0.403 17 L N 0.649 121.883 121.223 0.018 0.000 2.017 17 L HA -0.187 4.153 4.340 0.000 0.000 0.208 17 L C 2.318 179.198 176.870 0.016 0.000 1.073 17 L CA 1.893 56.742 54.840 0.015 0.000 0.745 17 L CB -0.757 41.307 42.059 0.008 0.000 0.894 17 L HN 0.283 nan 8.230 nan 0.000 0.432 18 R N -0.412 120.100 120.500 0.018 0.000 2.103 18 R HA -0.151 4.189 4.340 0.000 0.000 0.242 18 R C 2.220 178.533 176.300 0.022 0.000 1.142 18 R CA 1.298 57.409 56.100 0.019 0.000 0.960 18 R CB -1.270 29.044 30.300 0.023 0.000 0.858 18 R HN 0.588 nan 8.270 nan 0.000 0.439 19 G N 1.097 109.915 108.800 0.030 0.000 2.480 19 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 19 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 19 G C 1.542 176.454 174.900 0.019 0.000 1.200 19 G CA 1.147 46.264 45.100 0.029 0.000 0.782 19 G HN 0.135 nan 8.290 nan 0.000 0.554 20 V N 1.681 121.606 119.914 0.019 0.000 2.220 20 V HA -0.357 3.763 4.120 0.000 0.000 0.250 20 V C 2.518 178.618 176.094 0.011 0.000 1.056 20 V CA 2.444 64.752 62.300 0.014 0.000 1.016 20 V CB -1.121 30.711 31.823 0.014 0.000 0.639 20 V HN 0.514 nan 8.190 nan 0.000 0.446 21 N N -0.008 118.698 118.700 0.010 0.000 2.036 21 N HA -0.234 4.506 4.740 0.000 0.000 0.199 21 N C 1.733 177.246 175.510 0.006 0.000 1.036 21 N CA 1.852 54.906 53.050 0.008 0.000 0.870 21 N CB -0.441 38.050 38.487 0.008 0.000 1.055 21 N HN 0.348 nan 8.380 nan 0.000 0.436 22 V N 2.132 122.051 119.914 0.007 0.000 2.231 22 V HA -0.266 3.854 4.120 0.000 0.000 0.250 22 V C 2.315 178.411 176.094 0.003 0.000 1.058 22 V CA 1.599 63.902 62.300 0.005 0.000 1.022 22 V CB -0.887 30.940 31.823 0.007 0.000 0.640 22 V HN 0.389 nan 8.190 nan 0.000 0.445 23 L N 0.620 121.846 121.223 0.004 0.000 1.944 23 L HA -0.232 4.108 4.340 0.000 0.000 0.218 23 L C 2.613 179.484 176.870 0.002 0.000 1.075 23 L CA 3.049 57.891 54.840 0.002 0.000 0.767 23 L CB -1.722 40.339 42.059 0.003 0.000 0.890 23 L HN 0.362 nan 8.230 nan 0.000 0.434 24 A N 0.127 122.949 122.820 0.004 0.000 1.882 24 A HA -0.340 3.980 4.320 0.000 0.000 0.220 24 A C 1.896 179.481 177.584 0.002 0.000 1.253 24 A CA 2.528 54.567 52.037 0.004 0.000 0.664 24 A CB -1.293 17.710 19.000 0.005 0.000 0.838 24 A HN 0.646 nan 8.150 nan 0.000 0.460 25 D N -0.234 120.167 120.400 0.001 0.000 2.172 25 D HA -0.119 4.521 4.640 0.000 0.000 0.196 25 D C 1.965 178.264 176.300 -0.002 0.000 0.999 25 D CA 1.758 55.758 54.000 -0.000 0.000 0.856 25 D CB -0.475 40.325 40.800 0.000 0.000 0.934 25 D HN 0.524 nan 8.370 nan 0.000 0.453 26 A N -0.149 122.669 122.820 -0.002 0.000 2.167 26 A HA 0.042 4.362 4.320 0.000 0.000 0.214 26 A C 2.153 179.734 177.584 -0.005 0.000 1.151 26 A CA 0.519 52.553 52.037 -0.004 0.000 0.735 26 A CB 0.137 19.134 19.000 -0.005 0.000 0.802 26 A HN 0.175 nan 8.150 nan 0.000 0.467 27 V N -0.716 119.196 119.914 -0.003 0.000 3.379 27 V HA -0.060 4.060 4.120 0.000 0.000 0.249 27 V C 2.047 178.139 176.094 -0.003 0.000 1.184 27 V CA 1.033 63.331 62.300 -0.003 0.000 1.106 27 V CB -0.196 31.626 31.823 -0.002 0.000 0.826 27 V HN 0.448 nan 8.190 nan 0.000 0.465 28 K N 1.318 121.717 120.400 -0.002 0.000 2.001 28 K HA -0.200 4.120 4.320 0.000 0.000 0.214 28 K C 2.186 178.784 176.600 -0.003 0.000 1.050 28 K CA 1.979 58.266 56.287 -0.002 0.000 0.934 28 K CB -0.910 31.589 32.500 -0.001 0.000 0.718 28 K HN 0.490 nan 8.250 nan 0.000 0.443 29 V N 0.670 120.581 119.914 -0.004 0.000 2.409 29 V HA -0.266 3.854 4.120 0.000 0.000 0.261 29 V C 1.844 177.935 176.094 -0.005 0.000 1.099 29 V CA 2.377 64.674 62.300 -0.005 0.000 1.100 29 V CB -1.771 30.048 31.823 -0.006 0.000 0.677 29 V HN 0.506 nan 8.190 nan 0.000 0.460 30 T N -2.140 112.411 114.554 -0.005 0.000 3.260 30 T HA 0.560 4.910 4.350 0.000 0.000 0.254 30 T C -0.256 174.441 174.700 -0.004 0.000 0.951 30 T CA -0.305 61.791 62.100 -0.005 0.000 0.918 30 T CB -0.027 68.837 68.868 -0.007 0.000 1.098 30 T HN 0.423 nan 8.240 nan 0.000 0.563 31 L N 1.768 122.989 121.223 -0.003 0.000 2.296 31 L HA 0.773 5.113 4.340 0.000 0.000 0.286 31 L C 0.449 177.318 176.870 -0.001 0.000 1.023 31 L CA 0.972 55.811 54.840 -0.002 0.000 0.812 31 L CB 0.656 42.715 42.059 -0.001 0.000 1.223 31 L HN 0.668 nan 8.230 nan 0.000 0.421 32 G N 4.797 113.596 108.800 -0.002 0.000 2.756 32 G HA2 -0.153 3.807 3.960 0.000 0.000 0.678 32 G HA3 -0.153 3.807 3.960 0.000 0.000 0.678 32 G C -2.197 172.701 174.900 -0.004 0.000 1.349 32 G CA -0.316 44.783 45.100 -0.002 0.000 0.847 32 G HN 0.577 nan 8.290 nan 0.000 0.548 33 P HA -0.105 nan 4.420 nan 0.000 0.216 33 P C 1.010 178.305 177.300 -0.008 0.000 1.150 33 P CA 1.641 64.735 63.100 -0.011 0.000 0.837 33 P CB 0.045 31.734 31.700 -0.019 0.000 0.786 34 K N 0.438 120.836 120.400 -0.004 0.000 2.596 34 K HA 0.233 4.553 4.320 0.000 0.000 0.211 34 K C 1.048 177.647 176.600 -0.001 0.000 1.046 34 K CA -0.363 55.924 56.287 -0.001 0.000 1.202 34 K CB -0.053 32.450 32.500 0.005 0.000 0.925 34 K HN 0.107 nan 8.250 nan 0.000 0.486 35 G N 0.879 109.677 108.800 -0.003 0.000 2.503 35 G HA2 0.209 4.169 3.960 0.000 0.000 0.257 35 G HA3 0.209 4.169 3.960 0.000 0.000 0.257 35 G C -0.199 174.698 174.900 -0.005 0.000 1.214 35 G CA -0.451 44.647 45.100 -0.004 0.000 0.839 35 G HN 0.214 nan 8.290 nan 0.000 0.559 36 R N 0.206 120.703 120.500 -0.005 0.000 2.893 36 R HA 0.380 4.720 4.340 0.000 0.000 0.245 36 R C -0.342 175.953 176.300 -0.007 0.000 1.192 36 R CA -0.961 55.136 56.100 -0.006 0.000 1.077 36 R CB 1.052 31.349 30.300 -0.006 0.000 1.253 36 R HN 0.488 nan 8.270 nan 0.000 0.505 37 N N -0.417 118.278 118.700 -0.009 0.000 2.483 37 N HA 0.479 5.219 4.740 0.000 0.000 0.285 37 N C -1.039 174.464 175.510 -0.012 0.000 1.210 37 N CA -0.454 52.590 53.050 -0.010 0.000 0.931 37 N CB 1.879 40.359 38.487 -0.011 0.000 1.220 37 N HN 0.101 nan 8.380 nan 0.000 0.542 38 V N 0.420 120.325 119.914 -0.014 0.000 2.962 38 V HA 0.460 4.580 4.120 0.000 0.000 0.313 38 V C -0.347 175.734 176.094 -0.021 0.000 1.099 38 V CA -0.851 61.440 62.300 -0.016 0.000 0.971 38 V CB 2.297 34.111 31.823 -0.015 0.000 1.028 38 V HN 0.291 nan 8.190 nan 0.000 0.430 39 V N 4.470 124.369 119.914 -0.026 0.000 2.384 39 V HA 0.477 4.597 4.120 0.000 0.000 0.287 39 V C -0.353 175.714 176.094 -0.045 0.000 1.020 39 V CA -0.450 61.829 62.300 -0.034 0.000 0.850 39 V CB 1.501 33.303 31.823 -0.035 0.000 0.987 39 V HN 0.613 nan 8.190 nan 0.000 0.436 40 L N 3.826 125.017 121.223 -0.054 0.000 2.265 40 L HA 0.486 4.826 4.340 0.000 0.000 0.289 40 L C 0.156 176.954 176.870 -0.119 0.000 1.033 40 L CA -0.436 54.361 54.840 -0.071 0.000 0.814 40 L CB 1.366 43.392 42.059 -0.055 0.000 1.203 40 L HN 0.604 nan 8.230 nan 0.000 0.423 41 D N 3.483 123.802 120.400 -0.135 0.000 2.363 41 D HA 0.263 4.903 4.640 0.000 0.000 0.240 41 D C -0.679 175.411 176.300 -0.350 0.000 1.236 41 D CA 0.297 54.185 54.000 -0.186 0.000 0.927 41 D CB 0.767 41.481 40.800 -0.142 0.000 1.150 41 D HN 0.391 nan 8.370 nan 0.000 0.458 42 K N 0.140 120.264 120.400 -0.460 0.000 2.606 42 K HA 0.136 4.456 4.320 0.000 0.000 0.259 42 K C 0.249 176.477 176.600 -0.621 0.000 1.001 42 K CA -0.367 55.322 56.287 -0.998 0.000 0.881 42 K CB 1.601 33.419 32.500 -1.138 0.000 1.288 42 K HN 0.413 nan 8.250 nan 0.000 0.452 43 S N 2.323 117.754 115.700 -0.448 0.000 2.399 43 S HA -0.135 4.335 4.470 0.000 0.000 0.231 43 S C 1.632 176.324 174.600 0.154 0.000 1.022 43 S CA 0.801 58.996 58.200 -0.008 0.000 0.983 43 S CB -0.495 62.804 63.200 0.166 0.000 0.803 43 S HN 0.460 nan 8.310 nan 0.000 0.480 44 F N 3.023 122.968 119.950 -0.008 0.000 2.066 44 F HA 0.194 4.721 4.527 0.000 0.000 0.302 44 F C 2.253 178.049 175.800 -0.007 0.000 1.254 44 F CA 0.380 58.376 58.000 -0.008 0.000 1.219 44 F CB -1.743 37.252 39.000 -0.009 0.000 0.936 44 F HN 0.443 nan 8.300 nan 0.000 0.542 45 G N -1.392 107.511 108.800 0.172 0.000 3.414 45 G HA2 0.586 4.546 3.960 0.000 0.000 0.189 45 G HA3 0.586 4.546 3.960 0.000 0.000 0.189 45 G C -0.763 174.128 174.900 -0.015 0.000 1.329 45 G CA 0.005 45.143 45.100 0.064 0.000 0.851 45 G HN 0.590 nan 8.290 nan 0.000 0.671 46 A N 0.222 123.032 122.820 -0.016 0.000 2.322 46 A HA 0.722 5.042 4.320 0.000 0.000 0.269 46 A C -2.228 175.311 177.584 -0.075 0.000 1.094 46 A CA -0.859 51.153 52.037 -0.041 0.000 0.807 46 A CB 0.041 19.028 19.000 -0.022 0.000 1.047 46 A HN 0.358 nan 8.150 nan 0.000 0.487 47 P HA 0.207 nan 4.420 nan 0.000 0.269 47 P C -0.211 177.047 177.300 -0.070 0.000 1.217 47 P CA 0.254 63.293 63.100 -0.102 0.000 0.783 47 P CB 0.457 32.108 31.700 -0.081 0.000 0.898 48 T N 1.818 116.329 114.554 -0.071 0.000 2.859 48 T HA 0.581 4.931 4.350 0.000 0.000 0.281 48 T C -0.069 174.611 174.700 -0.034 0.000 1.005 48 T CA -0.322 61.754 62.100 -0.041 0.000 1.025 48 T CB 0.232 69.080 68.868 -0.033 0.000 0.977 48 T HN 0.156 nan 8.240 nan 0.000 0.458 49 I N 2.623 123.179 120.570 -0.023 0.000 2.420 49 I HA 0.435 4.605 4.170 0.000 0.000 0.282 49 I C 0.243 176.351 176.117 -0.014 0.000 1.019 49 I CA -0.508 60.780 61.300 -0.019 0.000 1.130 49 I CB 1.677 39.667 38.000 -0.016 0.000 1.262 49 I HN 0.480 nan 8.210 nan 0.000 0.454 50 T N 3.834 118.380 114.554 -0.014 0.000 2.864 50 T HA 0.400 4.750 4.350 0.000 0.000 0.289 50 T C 0.017 174.710 174.700 -0.011 0.000 1.082 50 T CA -0.466 61.627 62.100 -0.011 0.000 1.009 50 T CB 2.174 71.036 68.868 -0.011 0.000 1.234 50 T HN 0.700 nan 8.240 nan 0.000 0.526 51 K N 0.767 121.160 120.400 -0.011 0.000 2.501 51 K HA 0.206 4.526 4.320 0.000 0.000 0.204 51 K C -0.526 176.067 176.600 -0.011 0.000 1.067 51 K CA -0.242 56.039 56.287 -0.010 0.000 1.060 51 K CB 0.440 32.935 32.500 -0.008 0.000 0.873 51 K HN 0.469 nan 8.250 nan 0.000 0.540 52 D N 0.294 120.686 120.400 -0.013 0.000 2.365 52 D HA 0.120 4.760 4.640 0.000 0.000 0.237 52 D C 1.161 177.452 176.300 -0.015 0.000 1.190 52 D CA 0.099 54.088 54.000 -0.017 0.000 0.867 52 D CB 1.250 42.037 40.800 -0.022 0.000 1.050 52 D HN 0.314 nan 8.370 nan 0.000 0.491 53 G N 2.912 111.704 108.800 -0.013 0.000 2.574 53 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 53 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 53 G C 1.534 176.427 174.900 -0.012 0.000 1.173 53 G CA 0.953 46.047 45.100 -0.010 0.000 0.772 53 G HN 0.497 nan 8.290 nan 0.000 0.585 54 V N 0.484 120.388 119.914 -0.016 0.000 2.490 54 V HA -0.141 3.979 4.120 0.000 0.000 0.250 54 V C 2.944 179.027 176.094 -0.017 0.000 1.061 54 V CA 2.755 65.043 62.300 -0.019 0.000 1.064 54 V CB -0.382 31.424 31.823 -0.028 0.000 0.670 54 V HN 0.358 nan 8.190 nan 0.000 0.461 55 S N -0.473 115.217 115.700 -0.016 0.000 2.356 55 S HA -0.163 4.307 4.470 0.000 0.000 0.223 55 S C 1.809 176.405 174.600 -0.007 0.000 1.032 55 S CA 1.671 59.865 58.200 -0.010 0.000 1.005 55 S CB -0.184 63.010 63.200 -0.010 0.000 0.867 55 S HN 0.503 nan 8.310 nan 0.000 0.449 56 V N 2.095 122.003 119.914 -0.009 0.000 2.216 56 V HA -0.214 3.906 4.120 0.000 0.000 0.243 56 V C 2.642 178.732 176.094 -0.007 0.000 1.044 56 V CA 1.702 63.996 62.300 -0.009 0.000 0.995 56 V CB -1.448 30.369 31.823 -0.009 0.000 0.633 56 V HN 0.532 nan 8.190 nan 0.000 0.446 57 A N 0.364 123.179 122.820 -0.007 0.000 1.900 57 A HA -0.418 3.902 4.320 0.000 0.000 0.225 57 A C 2.240 179.821 177.584 -0.006 0.000 1.414 57 A CA 3.147 55.180 52.037 -0.007 0.000 0.702 57 A CB -0.944 18.050 19.000 -0.009 0.000 0.845 57 A HN 0.585 nan 8.150 nan 0.000 0.478 58 R N -0.919 119.577 120.500 -0.006 0.000 2.140 58 R HA -0.190 4.150 4.340 0.000 0.000 0.250 58 R C 1.859 178.162 176.300 0.005 0.000 1.150 58 R CA 1.545 57.644 56.100 -0.002 0.000 0.966 58 R CB -0.487 29.814 30.300 0.000 0.000 0.869 58 R HN 0.577 nan 8.270 nan 0.000 0.445 59 E N 0.405 120.609 120.200 0.006 0.000 2.409 59 E HA -0.048 4.302 4.350 0.000 0.000 0.198 59 E C 0.425 177.026 176.600 0.001 0.000 1.024 59 E CA 0.473 56.878 56.400 0.008 0.000 0.861 59 E CB 0.053 29.753 29.700 -0.000 0.000 0.788 59 E HN 0.243 nan 8.360 nan 0.000 0.521 60 I N 1.763 122.332 120.570 -0.002 0.000 2.396 60 I HA 0.177 4.347 4.170 0.000 0.000 0.289 60 I C 0.365 176.480 176.117 -0.003 0.000 1.056 60 I CA -0.045 61.253 61.300 -0.003 0.000 1.365 60 I CB 0.327 38.325 38.000 -0.003 0.000 1.407 60 I HN -0.091 nan 8.210 nan 0.000 0.509 61 E N 5.990 126.187 120.200 -0.003 0.000 2.278 61 E HA 0.484 4.834 4.350 0.000 0.000 0.272 61 E C -1.740 174.856 176.600 -0.006 0.000 0.890 61 E CA -0.701 55.696 56.400 -0.006 0.000 0.770 61 E CB 1.917 31.614 29.700 -0.005 0.000 1.212 61 E HN 0.248 nan 8.360 nan 0.000 0.415 62 L N 3.252 124.471 121.223 -0.007 0.000 2.344 62 L HA 0.303 4.643 4.340 0.000 0.000 0.272 62 L C 1.425 178.290 176.870 -0.010 0.000 1.035 62 L CA 0.157 54.995 54.840 -0.004 0.000 0.807 62 L CB 1.272 43.334 42.059 0.005 0.000 1.237 62 L HN 0.766 nan 8.230 nan 0.000 0.442 63 E N 0.215 120.412 120.200 -0.005 0.000 2.072 63 E HA -0.160 4.190 4.350 0.000 0.000 0.190 63 E C -0.224 176.368 176.600 -0.013 0.000 0.982 63 E CA 0.472 56.867 56.400 -0.010 0.000 0.803 63 E CB 0.275 29.973 29.700 -0.003 0.000 0.755 63 E HN 0.742 nan 8.360 nan 0.000 0.453 64 D N 0.714 121.117 120.400 0.006 0.000 2.363 64 D HA -0.049 4.591 4.640 0.000 0.000 0.263 64 D C 0.924 177.213 176.300 -0.018 0.000 1.258 64 D CA 0.007 54.020 54.000 0.023 0.000 0.907 64 D CB 0.648 41.491 40.800 0.071 0.000 1.107 64 D HN -0.101 nan 8.370 nan 0.000 0.495 65 K N 3.210 123.543 120.400 -0.112 0.000 2.089 65 K HA -0.206 4.114 4.320 0.000 0.000 0.210 65 K C 1.550 177.996 176.600 -0.257 0.000 1.048 65 K CA 1.415 57.550 56.287 -0.254 0.000 0.926 65 K CB -0.369 31.855 32.500 -0.459 0.000 0.714 65 K HN 0.535 nan 8.250 nan 0.000 0.448 66 F N 1.118 121.060 119.950 -0.014 0.000 2.149 66 F HA -0.019 4.508 4.527 -0.000 0.000 0.294 66 F C 2.433 178.225 175.800 -0.013 0.000 1.095 66 F CA 0.814 58.805 58.000 -0.016 0.000 1.276 66 F CB -0.537 38.453 39.000 -0.016 0.000 1.023 66 F HN 0.091 nan 8.300 nan 0.000 0.480 67 E N 0.206 120.515 120.200 0.182 0.000 2.085 67 E HA -0.281 4.069 4.350 0.000 0.000 0.194 67 E C 1.885 178.520 176.600 0.058 0.000 0.994 67 E CA 1.433 57.892 56.400 0.098 0.000 0.801 67 E CB -0.314 29.428 29.700 0.070 0.000 0.743 67 E HN 0.306 nan 8.360 nan 0.000 0.453 68 N N 0.462 119.181 118.700 0.033 0.000 2.069 68 N HA -0.181 4.559 4.740 0.000 0.000 0.191 68 N C 1.739 177.251 175.510 0.003 0.000 1.031 68 N CA 1.490 54.542 53.050 0.003 0.000 0.852 68 N CB -0.023 38.448 38.487 -0.026 0.000 1.018 68 N HN 0.077 nan 8.380 nan 0.000 0.423 69 M N -0.449 119.155 119.600 0.006 0.000 2.073 69 M HA -0.106 4.374 4.480 0.000 0.000 0.258 69 M C 2.256 178.572 176.300 0.025 0.000 1.070 69 M CA 1.897 57.204 55.300 0.011 0.000 1.103 69 M CB -0.930 31.689 32.600 0.033 0.000 1.321 69 M HN 0.373 nan 8.290 nan 0.000 0.405 70 G N 0.004 108.832 108.800 0.045 0.000 2.529 70 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 70 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 70 G C 1.600 176.512 174.900 0.020 0.000 1.177 70 G CA 1.362 46.483 45.100 0.035 0.000 0.773 70 G HN 0.576 nan 8.290 nan 0.000 0.573 71 A N -0.350 122.481 122.820 0.017 0.000 1.902 71 A HA -0.073 4.247 4.320 0.000 0.000 0.217 71 A C 2.373 179.958 177.584 0.002 0.000 1.181 71 A CA 1.989 54.031 52.037 0.009 0.000 0.623 71 A CB -0.395 18.610 19.000 0.007 0.000 0.818 71 A HN 0.330 nan 8.150 nan 0.000 0.443 72 Q N -0.775 119.024 119.800 -0.001 0.000 2.291 72 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 72 Q C 2.039 178.034 176.000 -0.008 0.000 0.976 72 Q CA 1.411 57.209 55.803 -0.008 0.000 0.875 72 Q CB -0.375 28.355 28.738 -0.013 0.000 0.927 72 Q HN 0.802 nan 8.270 nan 0.000 0.450 73 M N -0.492 119.106 119.600 -0.002 0.000 2.155 73 M HA -0.109 4.371 4.480 0.000 0.000 0.258 73 M C 2.301 178.599 176.300 -0.003 0.000 1.092 73 M CA 1.095 56.393 55.300 -0.003 0.000 1.153 73 M CB -0.541 32.061 32.600 0.004 0.000 1.316 73 M HN 0.037 nan 8.290 nan 0.000 0.431 74 V N -0.173 119.743 119.914 0.003 0.000 2.370 74 V HA -0.324 3.796 4.120 0.000 0.000 0.252 74 V C 2.174 178.267 176.094 -0.002 0.000 1.068 74 V CA 2.304 64.607 62.300 0.005 0.000 1.061 74 V CB -1.494 30.334 31.823 0.009 0.000 0.656 74 V HN 0.532 nan 8.190 nan 0.000 0.455 75 K N 0.670 121.066 120.400 -0.006 0.000 2.173 75 K HA -0.325 3.995 4.320 0.000 0.000 0.207 75 K C 2.270 178.855 176.600 -0.024 0.000 1.046 75 K CA 2.268 58.547 56.287 -0.013 0.000 0.929 75 K CB -0.245 32.247 32.500 -0.013 0.000 0.720 75 K HN 0.744 nan 8.250 nan 0.000 0.453 76 E N 0.227 120.409 120.200 -0.030 0.000 2.204 76 E HA -0.140 4.210 4.350 0.000 0.000 0.194 76 E C 1.895 178.453 176.600 -0.070 0.000 0.989 76 E CA 0.916 57.283 56.400 -0.054 0.000 0.824 76 E CB 0.086 29.753 29.700 -0.055 0.000 0.756 76 E HN 0.312 nan 8.360 nan 0.000 0.477 77 V N 0.265 120.159 119.914 -0.032 0.000 2.270 77 V HA -0.188 3.932 4.120 0.000 0.000 0.245 77 V C 2.265 178.354 176.094 -0.008 0.000 1.043 77 V CA 2.096 64.392 62.300 -0.006 0.000 1.014 77 V CB -0.735 31.116 31.823 0.046 0.000 0.645 77 V HN 0.315 nan 8.190 nan 0.000 0.447 78 A N -0.045 122.773 122.820 -0.003 0.000 1.927 78 A HA -0.276 4.044 4.320 0.000 0.000 0.220 78 A C 2.602 180.172 177.584 -0.023 0.000 1.185 78 A CA 3.011 55.047 52.037 -0.003 0.000 0.639 78 A CB -1.317 17.679 19.000 -0.006 0.000 0.820 78 A HN 0.804 nan 8.150 nan 0.000 0.451 79 S N -1.005 114.666 115.700 -0.049 0.000 2.336 79 S HA -0.185 4.285 4.470 0.000 0.000 0.214 79 S C 2.212 176.745 174.600 -0.112 0.000 1.032 79 S CA 1.664 59.821 58.200 -0.071 0.000 1.001 79 S CB -0.363 62.791 63.200 -0.076 0.000 0.953 79 S HN 0.404 nan 8.310 nan 0.000 0.430 80 K N 1.491 121.766 120.400 -0.208 0.000 2.107 80 K HA -0.106 4.214 4.320 0.000 0.000 0.211 80 K C 2.235 178.650 176.600 -0.308 0.000 1.049 80 K CA 1.699 57.737 56.287 -0.415 0.000 0.927 80 K CB -1.296 30.707 32.500 -0.829 0.000 0.714 80 K HN 0.464 nan 8.250 nan 0.000 0.452 81 A N 1.182 123.949 122.820 -0.088 0.000 1.948 81 A HA -0.237 4.083 4.320 0.000 0.000 0.220 81 A C 2.102 179.746 177.584 0.100 0.000 1.177 81 A CA 2.128 54.286 52.037 0.201 0.000 0.636 81 A CB -0.721 18.375 19.000 0.159 0.000 0.815 81 A HN 0.618 nan 8.150 nan 0.000 0.449 82 N N -0.918 117.787 118.700 0.010 0.000 2.216 82 N HA -0.142 4.598 4.740 0.000 0.000 0.183 82 N C 0.880 176.383 175.510 -0.011 0.000 1.017 82 N CA 1.108 54.148 53.050 -0.017 0.000 0.861 82 N CB -0.092 38.369 38.487 -0.044 0.000 0.986 82 N HN 0.439 nan 8.380 nan 0.000 0.428 83 D N 0.739 121.127 120.400 -0.019 0.000 2.183 83 D HA -0.074 4.566 4.640 0.000 0.000 0.203 83 D C 1.808 178.139 176.300 0.052 0.000 0.969 83 D CA 0.592 54.590 54.000 -0.003 0.000 0.842 83 D CB -0.114 40.661 40.800 -0.042 0.000 0.957 83 D HN 0.346 nan 8.370 nan 0.000 0.484 84 A N 1.068 123.950 122.820 0.104 0.000 1.845 84 A HA 0.125 4.445 4.320 0.000 0.000 0.215 84 A C 1.882 179.545 177.584 0.132 0.000 1.195 84 A CA 2.185 54.334 52.037 0.186 0.000 0.616 84 A CB -0.127 19.121 19.000 0.413 0.000 0.832 84 A HN 0.247 nan 8.150 nan 0.000 0.443 85 A N -2.618 120.271 122.820 0.114 0.000 2.569 85 A HA 0.490 4.810 4.320 0.000 0.000 0.284 85 A C 1.220 178.844 177.584 0.067 0.000 0.948 85 A CA 0.852 52.950 52.037 0.102 0.000 1.007 85 A CB -0.715 18.336 19.000 0.085 0.000 1.232 85 A HN 1.995 nan 8.150 nan 0.000 0.530 86 G N 0.180 108.977 108.800 -0.005 0.000 2.422 86 G HA2 -0.093 3.867 3.960 0.000 0.000 0.301 86 G HA3 -0.093 3.867 3.960 0.000 0.000 0.301 86 G C -0.164 174.654 174.900 -0.136 0.000 0.981 86 G CA 1.115 46.111 45.100 -0.174 0.000 0.994 86 G HN 0.944 nan 8.290 nan 0.000 0.514 87 D N -2.774 117.602 120.400 -0.040 0.000 2.926 87 D HA 0.504 5.144 4.640 0.000 0.000 0.272 87 D C 0.867 177.173 176.300 0.008 0.000 1.172 87 D CA 1.256 55.244 54.000 -0.020 0.000 0.731 87 D CB 0.175 40.972 40.800 -0.005 0.000 1.282 87 D HN 1.347 nan 8.370 nan 0.000 0.430 88 G N 0.447 109.251 108.800 0.007 0.000 2.195 88 G HA2 -0.341 3.619 3.960 0.000 0.000 0.246 88 G HA3 -0.341 3.619 3.960 0.000 0.000 0.246 88 G C 1.154 176.067 174.900 0.022 0.000 0.984 88 G CA 1.568 46.678 45.100 0.016 0.000 0.633 88 G HN 1.125 nan 8.290 nan 0.000 0.525 89 T N -0.753 113.811 114.554 0.016 0.000 2.536 89 T HA -0.277 4.073 4.350 0.000 0.000 0.263 89 T C 2.225 176.934 174.700 0.014 0.000 1.115 89 T CA 3.027 65.136 62.100 0.016 0.000 1.180 89 T CB -1.445 67.422 68.868 -0.003 0.000 0.864 89 T HN 0.609 nan 8.240 nan 0.000 0.419 90 T N 1.912 116.469 114.554 0.005 0.000 2.624 90 T HA -0.188 4.162 4.350 0.000 0.000 0.268 90 T C 2.282 176.987 174.700 0.010 0.000 1.041 90 T CA 2.199 64.302 62.100 0.005 0.000 1.159 90 T CB -1.379 67.489 68.868 0.001 0.000 0.863 90 T HN 0.619 nan 8.240 nan 0.000 0.434 91 T N 2.182 116.742 114.554 0.011 0.000 2.635 91 T HA -0.161 4.189 4.350 0.000 0.000 0.267 91 T C 2.360 177.071 174.700 0.018 0.000 1.040 91 T CA 1.497 63.604 62.100 0.012 0.000 1.156 91 T CB -0.874 68.001 68.868 0.011 0.000 0.863 91 T HN 0.498 nan 8.240 nan 0.000 0.430 92 A N 1.601 124.438 122.820 0.028 0.000 1.859 92 A HA -0.250 4.070 4.320 0.000 0.000 0.218 92 A C 2.559 180.163 177.584 0.034 0.000 1.209 92 A CA 2.783 54.845 52.037 0.042 0.000 0.639 92 A CB -1.677 17.366 19.000 0.071 0.000 0.835 92 A HN 0.504 nan 8.150 nan 0.000 0.450 93 T N -0.188 114.383 114.554 0.029 0.000 2.624 93 T HA -0.255 4.095 4.350 0.000 0.000 0.266 93 T C 1.824 176.535 174.700 0.017 0.000 1.050 93 T CA 2.134 64.247 62.100 0.021 0.000 1.163 93 T CB -0.916 67.959 68.868 0.013 0.000 0.861 93 T HN 0.197 nan 8.240 nan 0.000 0.443 94 V N 1.433 121.355 119.914 0.013 0.000 2.278 94 V HA -0.222 3.898 4.120 0.000 0.000 0.251 94 V C 2.516 178.616 176.094 0.011 0.000 1.062 94 V CA 1.808 64.114 62.300 0.010 0.000 1.038 94 V CB -0.791 31.036 31.823 0.007 0.000 0.646 94 V HN 0.453 nan 8.190 nan 0.000 0.447 95 L N -0.337 120.895 121.223 0.015 0.000 1.989 95 L HA -0.206 4.134 4.340 0.000 0.000 0.211 95 L C 2.769 179.649 176.870 0.017 0.000 1.071 95 L CA 1.719 56.568 54.840 0.015 0.000 0.749 95 L CB -0.959 41.111 42.059 0.017 0.000 0.890 95 L HN 0.385 nan 8.230 nan 0.000 0.431 96 A N 0.131 122.964 122.820 0.022 0.000 1.849 96 A HA -0.367 3.953 4.320 0.000 0.000 0.217 96 A C 2.149 179.743 177.584 0.016 0.000 1.202 96 A CA 2.320 54.371 52.037 0.022 0.000 0.629 96 A CB -0.948 18.067 19.000 0.025 0.000 0.834 96 A HN 0.498 nan 8.150 nan 0.000 0.447 97 Q N 0.104 119.912 119.800 0.014 0.000 2.084 97 Q HA -0.259 4.081 4.340 0.000 0.000 0.215 97 Q C 1.930 177.936 176.000 0.010 0.000 1.020 97 Q CA 3.510 59.319 55.803 0.011 0.000 0.887 97 Q CB -0.992 27.751 28.738 0.009 0.000 0.975 97 Q HN 0.661 nan 8.270 nan 0.000 0.413 98 A N 0.372 123.198 122.820 0.009 0.000 1.834 98 A HA -0.192 4.128 4.320 0.000 0.000 0.216 98 A C 2.298 179.888 177.584 0.009 0.000 1.203 98 A CA 1.973 54.015 52.037 0.008 0.000 0.621 98 A CB -1.120 17.884 19.000 0.007 0.000 0.841 98 A HN 0.552 nan 8.150 nan 0.000 0.446 99 I N -0.223 120.354 120.570 0.011 0.000 2.113 99 I HA -0.356 3.814 4.170 0.000 0.000 0.242 99 I C 2.442 178.565 176.117 0.011 0.000 1.064 99 I CA 1.949 63.256 61.300 0.011 0.000 1.320 99 I CB -0.538 37.470 38.000 0.014 0.000 1.028 99 I HN 0.377 nan 8.210 nan 0.000 0.406 100 I N 0.210 120.787 120.570 0.012 0.000 2.127 100 I HA -0.326 3.844 4.170 0.000 0.000 0.241 100 I C 2.607 178.729 176.117 0.009 0.000 1.075 100 I CA 1.906 63.212 61.300 0.011 0.000 1.334 100 I CB -0.831 37.176 38.000 0.012 0.000 1.040 100 I HN 0.302 nan 8.210 nan 0.000 0.405 101 T N 0.450 115.009 114.554 0.008 0.000 2.536 101 T HA -0.245 4.105 4.350 0.000 0.000 0.263 101 T C 1.818 176.521 174.700 0.005 0.000 1.115 101 T CA 1.735 63.839 62.100 0.006 0.000 1.180 101 T CB -0.376 68.495 68.868 0.005 0.000 0.864 101 T HN 0.307 nan 8.240 nan 0.000 0.419 102 E N 0.719 120.923 120.200 0.006 0.000 2.049 102 E HA -0.124 4.226 4.350 0.000 0.000 0.198 102 E C 2.531 179.134 176.600 0.006 0.000 1.007 102 E CA 1.518 57.921 56.400 0.005 0.000 0.809 102 E CB -1.211 28.493 29.700 0.005 0.000 0.749 102 E HN 0.582 nan 8.360 nan 0.000 0.450 103 G N 1.850 110.654 108.800 0.007 0.000 2.631 103 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 103 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 103 G C 1.784 176.688 174.900 0.007 0.000 1.214 103 G CA 1.420 46.524 45.100 0.007 0.000 0.785 103 G HN 0.226 nan 8.290 nan 0.000 0.596 104 L N 0.301 121.528 121.223 0.006 0.000 2.013 104 L HA -0.179 4.161 4.340 0.000 0.000 0.212 104 L C 2.860 179.733 176.870 0.004 0.000 1.073 104 L CA 1.971 56.815 54.840 0.005 0.000 0.753 104 L CB -0.518 41.544 42.059 0.004 0.000 0.890 104 L HN 0.280 nan 8.230 nan 0.000 0.432 105 K N 0.251 120.653 120.400 0.004 0.000 2.113 105 K HA -0.232 4.088 4.320 0.000 0.000 0.208 105 K C 2.007 178.609 176.600 0.003 0.000 1.047 105 K CA 1.596 57.885 56.287 0.003 0.000 0.928 105 K CB -0.079 32.422 32.500 0.003 0.000 0.716 105 K HN 0.339 nan 8.250 nan 0.000 0.446 106 A N 0.109 122.931 122.820 0.004 0.000 2.067 106 A HA -0.008 4.312 4.320 0.000 0.000 0.217 106 A C 2.034 179.621 177.584 0.005 0.000 1.156 106 A CA 0.830 52.869 52.037 0.004 0.000 0.683 106 A CB -0.028 18.975 19.000 0.005 0.000 0.808 106 A HN 0.156 nan 8.150 nan 0.000 0.455 107 V N -0.302 119.615 119.914 0.005 0.000 2.488 107 V HA -0.146 3.974 4.120 0.000 0.000 0.246 107 V C 2.978 179.074 176.094 0.005 0.000 1.046 107 V CA 1.602 63.906 62.300 0.006 0.000 1.053 107 V CB -1.026 30.801 31.823 0.007 0.000 0.679 107 V HN 0.552 nan 8.190 nan 0.000 0.458 108 A N 0.306 123.129 122.820 0.004 0.000 1.972 108 A HA -0.080 4.240 4.320 0.000 0.000 0.219 108 A C 2.343 179.928 177.584 0.002 0.000 1.169 108 A CA 1.800 53.839 52.037 0.002 0.000 0.635 108 A CB -0.631 18.369 19.000 0.001 0.000 0.810 108 A HN 0.567 nan 8.150 nan 0.000 0.446 109 A N -1.653 121.168 122.820 0.002 0.000 2.121 109 A HA 0.337 4.657 4.320 0.000 0.000 0.218 109 A C 1.814 179.400 177.584 0.002 0.000 1.154 109 A CA 1.515 53.553 52.037 0.002 0.000 0.679 109 A CB -0.886 18.116 19.000 0.002 0.000 0.795 109 A HN 1.959 nan 8.150 nan 0.000 0.458 110 G N -2.062 106.740 108.800 0.003 0.000 2.141 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.195 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.195 110 G C -0.038 174.864 174.900 0.004 0.000 1.012 110 G CA 0.146 45.248 45.100 0.003 0.000 0.696 110 G HN 0.363 nan 8.290 nan 0.000 0.508 111 M N 0.105 119.708 119.600 0.005 0.000 2.409 111 M HA 0.367 4.847 4.480 0.000 0.000 0.329 111 M C 0.543 176.847 176.300 0.007 0.000 1.180 111 M CA -0.935 54.368 55.300 0.005 0.000 1.053 111 M CB 1.094 33.697 32.600 0.005 0.000 1.586 111 M HN 0.170 nan 8.290 nan 0.000 0.461 112 N N 2.236 120.940 118.700 0.007 0.000 2.431 112 N HA 0.119 4.859 4.740 0.000 0.000 0.265 112 N C -2.248 173.267 175.510 0.009 0.000 1.184 112 N CA -1.203 51.852 53.050 0.008 0.000 0.943 112 N CB 0.844 39.336 38.487 0.008 0.000 1.080 112 N HN 0.219 nan 8.380 nan 0.000 0.477 113 P HA -0.156 nan 4.420 nan 0.000 0.215 113 P C 1.334 178.640 177.300 0.011 0.000 1.157 113 P CA 1.086 64.192 63.100 0.011 0.000 0.868 113 P CB 0.081 31.789 31.700 0.012 0.000 0.788 114 M N -0.442 119.165 119.600 0.011 0.000 2.202 114 M HA -0.168 4.312 4.480 0.000 0.000 0.262 114 M C 1.201 177.507 176.300 0.010 0.000 1.063 114 M CA 1.801 57.107 55.300 0.011 0.000 1.097 114 M CB -1.029 31.577 32.600 0.011 0.000 1.382 114 M HN -0.182 nan 8.290 nan 0.000 0.413 115 D N -0.638 119.767 120.400 0.009 0.000 2.162 115 D HA -0.060 4.580 4.640 0.000 0.000 0.203 115 D C 2.094 178.399 176.300 0.008 0.000 0.967 115 D CA 1.017 55.022 54.000 0.008 0.000 0.840 115 D CB -0.222 40.583 40.800 0.007 0.000 0.972 115 D HN 0.373 nan 8.370 nan 0.000 0.482 116 L N 1.000 122.228 121.223 0.008 0.000 1.990 116 L HA -0.238 4.102 4.340 0.000 0.000 0.213 116 L C 2.592 179.468 176.870 0.009 0.000 1.072 116 L CA 1.404 56.249 54.840 0.008 0.000 0.755 116 L CB -0.464 41.600 42.059 0.009 0.000 0.889 116 L HN 0.017 nan 8.230 nan 0.000 0.432 117 K N 0.243 120.650 120.400 0.010 0.000 2.020 117 K HA -0.231 4.089 4.320 0.000 0.000 0.212 117 K C 2.296 178.902 176.600 0.011 0.000 1.050 117 K CA 1.641 57.935 56.287 0.011 0.000 0.929 117 K CB -0.046 32.462 32.500 0.012 0.000 0.714 117 K HN 0.212 nan 8.250 nan 0.000 0.443 118 R N -0.375 120.131 120.500 0.010 0.000 2.080 118 R HA -0.122 4.218 4.340 0.000 0.000 0.236 118 R C 2.559 178.864 176.300 0.008 0.000 1.137 118 R CA 1.471 57.576 56.100 0.009 0.000 0.943 118 R CB -0.942 29.363 30.300 0.008 0.000 0.846 118 R HN 0.441 nan 8.270 nan 0.000 0.431 119 G N 1.926 110.731 108.800 0.007 0.000 2.529 119 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 119 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 119 G C 1.518 176.422 174.900 0.007 0.000 1.177 119 G CA 1.192 46.296 45.100 0.006 0.000 0.773 119 G HN 0.201 nan 8.290 nan 0.000 0.573 120 I N 0.809 121.384 120.570 0.008 0.000 2.113 120 I HA -0.166 4.004 4.170 0.000 0.000 0.238 120 I C 2.483 178.605 176.117 0.007 0.000 1.070 120 I CA 1.497 62.802 61.300 0.008 0.000 1.332 120 I CB -0.446 37.560 38.000 0.010 0.000 1.044 120 I HN 0.099 nan 8.210 nan 0.000 0.402 121 D N 1.133 121.539 120.400 0.009 0.000 2.154 121 D HA -0.282 4.358 4.640 0.000 0.000 0.190 121 D C 2.034 178.337 176.300 0.005 0.000 1.003 121 D CA 1.780 55.785 54.000 0.008 0.000 0.849 121 D CB -0.314 40.492 40.800 0.010 0.000 0.942 121 D HN 0.351 nan 8.370 nan 0.000 0.446 122 K N 0.879 121.282 120.400 0.005 0.000 1.991 122 K HA -0.155 4.165 4.320 0.000 0.000 0.212 122 K C 2.207 178.808 176.600 0.002 0.000 1.049 122 K CA 1.557 57.846 56.287 0.003 0.000 0.932 122 K CB -0.226 32.277 32.500 0.004 0.000 0.717 122 K HN 0.020 nan 8.250 nan 0.000 0.441 123 A N 0.684 123.505 122.820 0.003 0.000 1.971 123 A HA -0.205 4.115 4.320 0.000 0.000 0.222 123 A C 2.250 179.834 177.584 -0.000 0.000 1.182 123 A CA 2.213 54.252 52.037 0.002 0.000 0.649 123 A CB -0.856 18.146 19.000 0.004 0.000 0.818 123 A HN 0.248 nan 8.150 nan 0.000 0.458 124 V N -0.861 119.052 119.914 -0.001 0.000 2.283 124 V HA -0.194 3.926 4.120 0.000 0.000 0.243 124 V C 2.698 178.786 176.094 -0.010 0.000 1.039 124 V CA 2.356 64.653 62.300 -0.006 0.000 1.016 124 V CB -1.305 30.514 31.823 -0.007 0.000 0.650 124 V HN 0.618 nan 8.190 nan 0.000 0.449 125 T N 0.755 115.305 114.554 -0.007 0.000 2.685 125 T HA -0.287 4.063 4.350 0.000 0.000 0.268 125 T C 1.995 176.690 174.700 -0.008 0.000 1.034 125 T CA 1.872 63.967 62.100 -0.009 0.000 1.149 125 T CB -0.507 68.359 68.868 -0.004 0.000 0.860 125 T HN 0.579 nan 8.240 nan 0.000 0.449 126 A N 1.623 124.440 122.820 -0.005 0.000 1.845 126 A HA 0.159 4.479 4.320 0.000 0.000 0.215 126 A C 2.736 180.317 177.584 -0.005 0.000 1.195 126 A CA 1.940 53.976 52.037 -0.003 0.000 0.616 126 A CB -1.349 17.650 19.000 -0.001 0.000 0.832 126 A HN 0.530 nan 8.150 nan 0.000 0.443 127 A N -0.666 122.151 122.820 -0.005 0.000 1.986 127 A HA -0.053 4.267 4.320 0.000 0.000 0.220 127 A C 2.200 179.778 177.584 -0.011 0.000 1.171 127 A CA 2.021 54.054 52.037 -0.006 0.000 0.640 127 A CB -0.894 18.102 19.000 -0.007 0.000 0.811 127 A HN 0.436 nan 8.150 nan 0.000 0.451 128 V N -0.057 119.847 119.914 -0.016 0.000 2.323 128 V HA -0.173 3.947 4.120 0.000 0.000 0.244 128 V C 2.526 178.611 176.094 -0.015 0.000 1.041 128 V CA 1.899 64.186 62.300 -0.021 0.000 1.025 128 V CB -0.715 31.091 31.823 -0.029 0.000 0.656 128 V HN 0.499 nan 8.190 nan 0.000 0.451 129 E N 0.035 120.228 120.200 -0.011 0.000 2.058 129 E HA -0.225 4.125 4.350 0.000 0.000 0.194 129 E C 2.232 178.830 176.600 -0.005 0.000 0.997 129 E CA 1.155 57.551 56.400 -0.007 0.000 0.801 129 E CB -0.458 29.240 29.700 -0.004 0.000 0.746 129 E HN 0.548 nan 8.360 nan 0.000 0.450 130 E N 0.758 120.956 120.200 -0.004 0.000 2.113 130 E HA -0.216 4.134 4.350 0.000 0.000 0.210 130 E C 2.384 178.983 176.600 -0.001 0.000 1.040 130 E CA 1.042 57.442 56.400 -0.001 0.000 0.847 130 E CB -0.519 29.181 29.700 0.001 0.000 0.755 130 E HN 0.322 nan 8.360 nan 0.000 0.459 131 L N 0.347 121.568 121.223 -0.005 0.000 2.017 131 L HA -0.167 4.173 4.340 0.000 0.000 0.208 131 L C 2.460 179.328 176.870 -0.004 0.000 1.073 131 L CA 1.313 56.150 54.840 -0.005 0.000 0.745 131 L CB -0.560 41.492 42.059 -0.011 0.000 0.894 131 L HN 0.070 nan 8.230 nan 0.000 0.432 132 K N 0.368 120.764 120.400 -0.007 0.000 2.286 132 K HA -0.167 4.153 4.320 0.000 0.000 0.203 132 K C 2.148 178.748 176.600 -0.001 0.000 1.045 132 K CA 1.177 57.461 56.287 -0.005 0.000 0.935 132 K CB -0.238 32.259 32.500 -0.006 0.000 0.737 132 K HN 0.342 nan 8.250 nan 0.000 0.460 133 A N 1.223 124.043 122.820 0.000 0.000 1.832 133 A HA -0.122 4.198 4.320 0.000 0.000 0.214 133 A C 1.939 179.525 177.584 0.004 0.000 1.204 133 A CA 1.144 53.182 52.037 0.003 0.000 0.606 133 A CB -0.514 18.488 19.000 0.004 0.000 0.849 133 A HN 0.102 nan 8.150 nan 0.000 0.445 134 L N 0.633 121.860 121.223 0.006 0.000 2.265 134 L HA -0.006 4.334 4.340 0.000 0.000 0.215 134 L C 1.681 178.555 176.870 0.007 0.000 1.117 134 L CA 1.034 55.879 54.840 0.008 0.000 0.782 134 L CB -1.056 41.009 42.059 0.010 0.000 0.914 134 L HN 0.309 nan 8.230 nan 0.000 0.441 135 S N 0.000 115.703 115.700 0.004 0.000 2.546 135 S HA 0.309 4.779 4.470 0.000 0.000 0.290 135 S C -0.237 174.366 174.600 0.005 0.000 1.290 135 S CA -0.406 57.796 58.200 0.004 0.000 1.069 135 S CB 0.179 63.380 63.200 0.001 0.000 0.846 135 S HN 0.144 nan 8.310 nan 0.000 0.495 136 V N 3.207 123.125 119.914 0.006 0.000 2.789 136 V HA 0.702 4.822 4.120 0.000 0.000 0.311 136 V C -2.946 173.152 176.094 0.006 0.000 1.073 136 V CA -2.789 59.515 62.300 0.006 0.000 0.921 136 V CB 1.218 33.046 31.823 0.008 0.000 1.009 136 V HN 0.662 nan 8.190 nan 0.000 0.426 137 P HA 0.116 nan 4.420 nan 0.000 0.261 137 P C -0.474 176.829 177.300 0.005 0.000 1.183 137 P CA 0.234 63.337 63.100 0.005 0.000 0.761 137 P CB 0.200 31.902 31.700 0.004 0.000 0.785 138 C N 4.202 123.505 119.300 0.005 0.000 2.239 138 C HA 0.467 4.927 4.460 0.000 0.000 0.323 138 C C 1.442 176.435 174.990 0.004 0.000 1.205 138 C CA 0.498 59.519 59.018 0.005 0.000 1.584 138 C CB -1.235 26.509 27.740 0.006 0.000 2.201 138 C HN 0.731 nan 8.230 nan 0.000 0.475 139 S N 2.698 118.401 115.700 0.004 0.000 2.930 139 S HA 0.163 4.633 4.470 0.000 0.000 0.253 139 S C 0.014 174.616 174.600 0.002 0.000 1.083 139 S CA 0.233 58.435 58.200 0.003 0.000 0.836 139 S CB -0.640 62.561 63.200 0.003 0.000 0.814 139 S HN 0.844 nan 8.310 nan 0.000 0.467 140 D N 2.179 122.581 120.400 0.003 0.000 2.399 140 D HA 0.363 5.003 4.640 0.000 0.000 0.241 140 D C 0.837 177.138 176.300 0.002 0.000 1.133 140 D CA 0.029 54.030 54.000 0.002 0.000 0.890 140 D CB 0.761 41.562 40.800 0.002 0.000 1.201 140 D HN 0.048 nan 8.370 nan 0.000 0.432 141 S N 0.994 116.695 115.700 0.001 0.000 2.400 141 S HA -0.239 4.231 4.470 0.000 0.000 0.232 141 S C 1.587 176.188 174.600 0.001 0.000 1.025 141 S CA 1.204 59.404 58.200 0.001 0.000 0.993 141 S CB -0.369 62.831 63.200 0.000 0.000 0.808 141 S HN 0.646 nan 8.310 nan 0.000 0.478 142 K N 1.590 121.990 120.400 0.001 0.000 1.987 142 K HA -0.186 4.134 4.320 0.000 0.000 0.216 142 K C 2.324 178.925 176.600 0.001 0.000 1.051 142 K CA 1.464 57.751 56.287 0.001 0.000 0.942 142 K CB -0.510 31.991 32.500 0.001 0.000 0.722 142 K HN 0.282 nan 8.250 nan 0.000 0.444 143 A N 1.568 124.390 122.820 0.002 0.000 1.884 143 A HA -0.222 4.098 4.320 0.000 0.000 0.219 143 A C 2.184 179.770 177.584 0.004 0.000 1.197 143 A CA 2.117 54.156 52.037 0.003 0.000 0.637 143 A CB -0.882 18.121 19.000 0.004 0.000 0.827 143 A HN 0.456 nan 8.150 nan 0.000 0.450 144 I N -0.399 120.173 120.570 0.004 0.000 2.248 144 I HA -0.338 3.832 4.170 0.000 0.000 0.248 144 I C 2.874 178.994 176.117 0.005 0.000 1.107 144 I CA 1.166 62.469 61.300 0.005 0.000 1.373 144 I CB -0.338 37.664 38.000 0.003 0.000 1.055 144 I HN 0.410 nan 8.210 nan 0.000 0.418 145 A N -0.098 122.724 122.820 0.003 0.000 1.968 145 A HA -0.202 4.118 4.320 0.000 0.000 0.217 145 A C 2.224 179.810 177.584 0.002 0.000 1.169 145 A CA 1.157 53.196 52.037 0.003 0.000 0.638 145 A CB -0.412 18.589 19.000 0.001 0.000 0.812 145 A HN 0.444 nan 8.150 nan 0.000 0.446 146 Q N -0.377 119.424 119.800 0.002 0.000 2.119 146 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 146 Q C 2.201 178.203 176.000 0.002 0.000 0.972 146 Q CA 1.827 57.630 55.803 0.000 0.000 0.847 146 Q CB -0.392 28.346 28.738 -0.001 0.000 0.903 146 Q HN 0.740 nan 8.270 nan 0.000 0.433 147 V N -2.579 117.339 119.914 0.005 0.000 2.488 147 V HA 0.028 4.148 4.120 0.000 0.000 0.246 147 V C 1.913 178.014 176.094 0.012 0.000 1.046 147 V CA 1.888 64.193 62.300 0.009 0.000 1.053 147 V CB -1.127 30.703 31.823 0.012 0.000 0.679 147 V HN 0.292 nan 8.190 nan 0.000 0.458 148 G N 0.373 109.180 108.800 0.012 0.000 2.421 148 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 148 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 148 G C 1.565 176.472 174.900 0.011 0.000 1.171 148 G CA 1.636 46.746 45.100 0.015 0.000 0.775 148 G HN 0.489 nan 8.290 nan 0.000 0.543 149 T N 1.155 115.713 114.554 0.006 0.000 2.652 149 T HA -0.164 4.186 4.350 0.000 0.000 0.267 149 T C 2.309 177.008 174.700 -0.000 0.000 1.039 149 T CA 1.298 63.399 62.100 0.002 0.000 1.153 149 T CB -0.229 68.638 68.868 -0.002 0.000 0.863 149 T HN 0.137 nan 8.240 nan 0.000 0.428 150 I N 0.874 121.443 120.570 -0.001 0.000 2.208 150 I HA -0.160 4.010 4.170 0.000 0.000 0.245 150 I C 2.624 178.741 176.117 -0.000 0.000 1.097 150 I CA 1.253 62.551 61.300 -0.004 0.000 1.363 150 I CB -0.602 37.395 38.000 -0.005 0.000 1.051 150 I HN 0.146 nan 8.210 nan 0.000 0.413 151 S N 0.452 116.156 115.700 0.006 0.000 2.353 151 S HA -0.076 4.394 4.470 0.000 0.000 0.222 151 S C 1.646 176.250 174.600 0.007 0.000 1.035 151 S CA 0.940 59.146 58.200 0.010 0.000 1.025 151 S CB -0.619 62.593 63.200 0.020 0.000 0.902 151 S HN 0.512 nan 8.310 nan 0.000 0.440 152 A N 1.803 124.628 122.820 0.009 0.000 3.051 152 A HA 0.287 4.607 4.320 0.000 0.000 0.257 152 A C 0.496 178.081 177.584 0.001 0.000 1.785 152 A CA -0.008 52.033 52.037 0.007 0.000 1.420 152 A CB -1.754 17.251 19.000 0.009 0.000 1.063 152 A HN 0.780 nan 8.150 nan 0.000 0.630 153 N N 1.002 119.701 118.700 -0.002 0.000 2.718 153 N HA -0.249 4.491 4.740 0.000 0.000 0.268 153 N C 0.004 175.510 175.510 -0.007 0.000 0.965 153 N CA 0.520 53.567 53.050 -0.005 0.000 0.817 153 N CB -0.585 37.899 38.487 -0.005 0.000 0.914 153 N HN 0.669 nan 8.380 nan 0.000 0.558 154 S N -0.554 115.141 115.700 -0.008 0.000 3.748 154 S HA -0.200 4.270 4.470 0.000 0.000 0.329 154 S C -0.554 174.041 174.600 -0.008 0.000 1.104 154 S CA 0.864 59.058 58.200 -0.011 0.000 0.954 154 S CB -0.773 62.417 63.200 -0.016 0.000 0.910 154 S HN 0.709 nan 8.310 nan 0.000 0.494 155 D N 0.816 121.213 120.400 -0.004 0.000 2.427 155 D HA 0.287 4.928 4.640 0.000 0.000 0.226 155 D C 1.088 177.386 176.300 -0.002 0.000 1.076 155 D CA -0.468 53.530 54.000 -0.003 0.000 0.849 155 D CB 0.727 41.527 40.800 -0.001 0.000 1.052 155 D HN 0.438 nan 8.370 nan 0.000 0.515 156 E N 1.281 121.479 120.200 -0.004 0.000 2.085 156 E HA -0.162 4.188 4.350 0.000 0.000 0.194 156 E C 1.561 178.160 176.600 -0.001 0.000 0.994 156 E CA 1.364 57.762 56.400 -0.003 0.000 0.801 156 E CB 0.148 29.845 29.700 -0.005 0.000 0.743 156 E HN 0.489 nan 8.360 nan 0.000 0.453 157 T N 1.106 115.659 114.554 -0.001 0.000 2.685 157 T HA -0.192 4.158 4.350 0.000 0.000 0.268 157 T C 2.051 176.752 174.700 0.002 0.000 1.034 157 T CA 1.436 63.536 62.100 -0.000 0.000 1.149 157 T CB -0.340 68.528 68.868 -0.000 0.000 0.860 157 T HN -0.017 nan 8.240 nan 0.000 0.449 158 V N 1.432 121.348 119.914 0.003 0.000 2.221 158 V HA -0.055 4.065 4.120 0.000 0.000 0.240 158 V C 2.946 179.043 176.094 0.006 0.000 1.041 158 V CA 1.998 64.301 62.300 0.006 0.000 0.991 158 V CB -1.570 30.258 31.823 0.008 0.000 0.634 158 V HN 0.553 nan 8.190 nan 0.000 0.450 159 G N 0.271 109.074 108.800 0.006 0.000 2.545 159 G HA2 -0.428 3.532 3.960 0.000 0.000 0.222 159 G HA3 -0.428 3.532 3.960 0.000 0.000 0.222 159 G C 1.548 176.450 174.900 0.003 0.000 1.126 159 G CA 1.753 46.856 45.100 0.005 0.000 0.754 159 G HN 0.502 nan 8.290 nan 0.000 0.583 160 K N 0.230 120.631 120.400 0.002 0.000 1.991 160 K HA -0.047 4.273 4.320 0.000 0.000 0.212 160 K C 2.326 178.927 176.600 0.001 0.000 1.049 160 K CA 1.325 57.612 56.287 0.001 0.000 0.932 160 K CB -0.939 31.561 32.500 -0.000 0.000 0.717 160 K HN 0.223 nan 8.250 nan 0.000 0.441 161 L N 0.972 122.196 121.223 0.002 0.000 1.989 161 L HA -0.061 4.279 4.340 0.000 0.000 0.211 161 L C 2.264 179.135 176.870 0.002 0.000 1.071 161 L CA 1.707 56.548 54.840 0.002 0.000 0.749 161 L CB -0.603 41.458 42.059 0.003 0.000 0.890 161 L HN 0.368 nan 8.230 nan 0.000 0.431 162 I N -0.668 119.904 120.570 0.003 0.000 2.091 162 I HA -0.409 3.761 4.170 0.000 0.000 0.239 162 I C 2.610 178.727 176.117 0.001 0.000 1.061 162 I CA 1.499 62.801 61.300 0.003 0.000 1.317 162 I CB -0.846 37.158 38.000 0.007 0.000 1.031 162 I HN 0.384 nan 8.210 nan 0.000 0.401 163 A N 0.563 123.384 122.820 0.002 0.000 1.903 163 A HA -0.298 4.022 4.320 0.000 0.000 0.219 163 A C 2.181 179.765 177.584 -0.001 0.000 1.191 163 A CA 2.270 54.307 52.037 0.001 0.000 0.638 163 A CB -0.833 18.167 19.000 0.001 0.000 0.823 163 A HN 0.531 nan 8.150 nan 0.000 0.451 164 E N -0.430 119.769 120.200 -0.001 0.000 2.021 164 E HA -0.196 4.154 4.350 0.000 0.000 0.200 164 E C 2.435 179.033 176.600 -0.003 0.000 1.015 164 E CA 1.098 57.497 56.400 -0.002 0.000 0.824 164 E CB -0.458 29.241 29.700 -0.002 0.000 0.762 164 E HN 0.619 nan 8.360 nan 0.000 0.454 165 A N 1.798 124.616 122.820 -0.003 0.000 1.863 165 A HA -0.308 4.012 4.320 0.000 0.000 0.218 165 A C 2.304 179.885 177.584 -0.005 0.000 1.233 165 A CA 2.530 54.565 52.037 -0.004 0.000 0.655 165 A CB -0.906 18.091 19.000 -0.004 0.000 0.839 165 A HN 0.202 nan 8.150 nan 0.000 0.454 166 M N -1.157 118.440 119.600 -0.005 0.000 2.108 166 M HA -0.244 4.236 4.480 0.000 0.000 0.257 166 M C 1.921 178.219 176.300 -0.004 0.000 1.071 166 M CA 2.265 57.561 55.300 -0.006 0.000 1.093 166 M CB -0.876 31.721 32.600 -0.005 0.000 1.345 166 M HN 0.605 nan 8.290 nan 0.000 0.403 167 D N 0.045 120.443 120.400 -0.003 0.000 2.265 167 D HA -0.139 4.501 4.640 0.000 0.000 0.208 167 D C 1.742 178.040 176.300 -0.003 0.000 0.977 167 D CA 1.294 55.292 54.000 -0.003 0.000 0.871 167 D CB 0.278 41.077 40.800 -0.002 0.000 0.925 167 D HN 0.108 nan 8.370 nan 0.000 0.485 168 K N -0.492 119.905 120.400 -0.004 0.000 2.218 168 K HA 0.086 4.406 4.320 0.000 0.000 0.222 168 K C 2.025 178.622 176.600 -0.005 0.000 1.030 168 K CA 1.110 57.394 56.287 -0.005 0.000 0.946 168 K CB -0.760 31.737 32.500 -0.005 0.000 1.000 168 K HN -0.003 nan 8.250 nan 0.000 0.461 169 V N -1.128 118.783 119.914 -0.005 0.000 2.736 169 V HA -0.035 4.085 4.120 0.000 0.000 0.262 169 V C 1.125 177.217 176.094 -0.004 0.000 1.114 169 V CA 1.606 63.903 62.300 -0.005 0.000 1.133 169 V CB -1.830 29.990 31.823 -0.005 0.000 0.703 169 V HN 0.549 nan 8.190 nan 0.000 0.495 170 G N 0.235 109.033 108.800 -0.004 0.000 2.466 170 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 170 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 170 G C 0.214 175.112 174.900 -0.003 0.000 1.237 170 G CA 0.220 45.319 45.100 -0.003 0.000 0.954 170 G HN 0.410 nan 8.290 nan 0.000 0.580 171 K N 0.413 120.812 120.400 -0.002 0.000 2.202 171 K HA 0.196 4.516 4.320 0.000 0.000 0.201 171 K C 1.718 178.317 176.600 -0.003 0.000 1.051 171 K CA 1.218 57.504 56.287 -0.002 0.000 0.977 171 K CB 0.302 32.801 32.500 -0.000 0.000 0.792 171 K HN 0.511 nan 8.250 nan 0.000 0.469 172 E N 1.018 121.217 120.200 -0.001 0.000 2.465 172 E HA 0.085 4.435 4.350 0.000 0.000 0.195 172 E C 0.219 176.819 176.600 -0.000 0.000 1.028 172 E CA -0.443 55.957 56.400 0.000 0.000 0.899 172 E CB 0.931 30.633 29.700 0.003 0.000 1.032 172 E HN 0.185 nan 8.360 nan 0.000 0.468 173 G N 1.065 109.864 108.800 -0.002 0.000 2.432 173 G HA2 0.302 4.262 3.960 0.000 0.000 0.257 173 G HA3 0.302 4.262 3.960 0.000 0.000 0.257 173 G C 0.103 175.000 174.900 -0.005 0.000 1.238 173 G CA -0.409 44.689 45.100 -0.002 0.000 0.838 173 G HN -0.045 nan 8.290 nan 0.000 0.547 174 V N 2.482 122.395 119.914 -0.002 0.000 2.644 174 V HA 0.482 4.602 4.120 0.000 0.000 0.295 174 V C 0.297 176.386 176.094 -0.009 0.000 1.053 174 V CA -0.294 62.003 62.300 -0.005 0.000 0.987 174 V CB 1.246 33.072 31.823 0.005 0.000 1.006 174 V HN 0.554 nan 8.190 nan 0.000 0.472 175 I N 3.583 124.142 120.570 -0.019 0.000 2.534 175 I HA 0.581 4.751 4.170 0.000 0.000 0.288 175 I C -0.250 175.854 176.117 -0.022 0.000 1.077 175 I CA -0.290 60.999 61.300 -0.019 0.000 1.051 175 I CB 2.419 40.405 38.000 -0.024 0.000 1.234 175 I HN 0.780 nan 8.210 nan 0.000 0.425 176 T N 2.227 116.776 114.554 -0.007 0.000 2.896 176 T HA 0.702 5.052 4.350 0.000 0.000 0.297 176 T C -1.087 173.617 174.700 0.007 0.000 1.108 176 T CA -0.879 61.221 62.100 -0.000 0.000 1.004 176 T CB 2.325 71.198 68.868 0.008 0.000 1.159 176 T HN 0.336 nan 8.240 nan 0.000 0.499 177 V N 0.945 120.868 119.914 0.015 0.000 2.555 177 V HA 0.755 4.875 4.120 0.000 0.000 0.302 177 V C -1.179 174.926 176.094 0.018 0.000 1.038 177 V CA -0.408 61.903 62.300 0.018 0.000 0.887 177 V CB 1.445 33.283 31.823 0.026 0.000 0.991 177 V HN 1.088 nan 8.190 nan 0.000 0.434 178 E N 3.556 123.765 120.200 0.015 0.000 2.392 178 E HA 0.448 4.798 4.350 0.000 0.000 0.269 178 E C -1.616 174.992 176.600 0.012 0.000 0.924 178 E CA -0.995 55.413 56.400 0.014 0.000 0.784 178 E CB 1.601 31.309 29.700 0.013 0.000 1.292 178 E HN 0.668 nan 8.360 nan 0.000 0.447 179 D N 1.128 121.535 120.400 0.011 0.000 2.424 179 D HA 0.178 4.818 4.640 0.000 0.000 0.244 179 D C 0.145 176.450 176.300 0.008 0.000 1.134 179 D CA 0.312 54.318 54.000 0.010 0.000 0.881 179 D CB 1.225 42.031 40.800 0.009 0.000 1.191 179 D HN 0.493 nan 8.370 nan 0.000 0.445 180 G N 0.260 109.064 108.800 0.007 0.000 2.557 180 G HA2 0.305 4.265 3.960 0.000 0.000 0.292 180 G HA3 0.305 4.265 3.960 0.000 0.000 0.292 180 G C 1.110 176.013 174.900 0.005 0.000 1.237 180 G CA -0.081 45.022 45.100 0.006 0.000 0.978 180 G HN 0.430 nan 8.290 nan 0.000 0.498 181 T N -1.821 112.735 114.554 0.004 0.000 2.818 181 T HA 0.216 4.566 4.350 0.000 0.000 0.246 181 T C 1.808 176.509 174.700 0.003 0.000 1.036 181 T CA 1.103 63.205 62.100 0.003 0.000 1.160 181 T CB -0.791 68.078 68.868 0.002 0.000 0.869 181 T HN 0.734 nan 8.240 nan 0.000 0.419 182 G N 0.893 109.694 108.800 0.002 0.000 2.529 182 G HA2 0.430 4.390 3.960 0.000 0.000 0.234 182 G HA3 0.430 4.390 3.960 0.000 0.000 0.234 182 G C 0.606 175.507 174.900 0.002 0.000 1.527 182 G CA -0.174 44.926 45.100 0.001 0.000 1.062 182 G HN 0.463 nan 8.290 nan 0.000 0.558 183 L N -0.718 120.506 121.223 0.001 0.000 2.701 183 L HA 0.230 4.570 4.340 0.000 0.000 0.238 183 L C 0.315 177.186 176.870 0.001 0.000 1.106 183 L CA 0.043 54.883 54.840 0.001 0.000 0.898 183 L CB 0.206 42.266 42.059 0.000 0.000 1.188 183 L HN 0.302 nan 8.230 nan 0.000 0.508 184 Q N 0.521 120.321 119.800 0.001 0.000 2.235 184 Q HA 0.246 4.586 4.340 0.000 0.000 0.250 184 Q C -0.687 175.314 176.000 0.001 0.000 0.909 184 Q CA -0.331 55.473 55.803 0.001 0.000 0.910 184 Q CB 0.956 29.694 28.738 -0.000 0.000 1.223 184 Q HN -0.020 nan 8.270 nan 0.000 0.432 185 D N 1.712 122.113 120.400 0.002 0.000 2.372 185 D HA 0.081 4.721 4.640 0.000 0.000 0.243 185 D C -0.461 175.840 176.300 0.002 0.000 1.121 185 D CA 0.209 54.210 54.000 0.003 0.000 0.898 185 D CB 0.960 41.762 40.800 0.003 0.000 1.202 185 D HN 0.501 nan 8.370 nan 0.000 0.428 186 E N 1.009 121.211 120.200 0.002 0.000 2.308 186 E HA 0.353 4.703 4.350 0.000 0.000 0.275 186 E C -1.750 174.851 176.600 0.001 0.000 0.890 186 E CA -0.840 55.561 56.400 0.001 0.000 0.754 186 E CB 1.745 31.446 29.700 0.001 0.000 1.207 186 E HN 0.125 nan 8.360 nan 0.000 0.426 187 L N 4.033 125.256 121.223 -0.000 0.000 2.287 187 L HA 0.514 4.854 4.340 0.000 0.000 0.287 187 L C -1.528 175.340 176.870 -0.002 0.000 1.022 187 L CA -0.205 54.634 54.840 -0.000 0.000 0.814 187 L CB 1.337 43.395 42.059 -0.001 0.000 1.217 187 L HN 0.433 nan 8.230 nan 0.000 0.420 188 D N 4.087 124.486 120.400 -0.002 0.000 2.362 188 D HA 0.564 5.204 4.640 0.000 0.000 0.247 188 D C -0.993 175.305 176.300 -0.004 0.000 1.050 188 D CA -0.014 53.984 54.000 -0.003 0.000 0.839 188 D CB 2.481 43.279 40.800 -0.003 0.000 1.283 188 D HN 0.270 nan 8.370 nan 0.000 0.477 189 V N 2.212 122.123 119.914 -0.006 0.000 2.409 189 V HA 0.229 4.349 4.120 0.000 0.000 0.290 189 V C 0.082 176.170 176.094 -0.010 0.000 1.017 189 V CA -0.885 61.411 62.300 -0.007 0.000 0.841 189 V CB 1.826 33.645 31.823 -0.007 0.000 1.003 189 V HN 0.298 nan 8.190 nan 0.000 0.426 190 V N 4.636 124.544 119.914 -0.010 0.000 2.555 190 V HA 0.300 4.420 4.120 0.000 0.000 0.286 190 V C 0.294 176.378 176.094 -0.017 0.000 1.044 190 V CA -0.244 62.047 62.300 -0.015 0.000 1.026 190 V CB 1.163 32.979 31.823 -0.012 0.000 0.981 190 V HN 0.770 nan 8.190 nan 0.000 0.480 191 E N 3.041 123.227 120.200 -0.023 0.000 2.166 191 E HA 0.592 4.942 4.350 0.000 0.000 0.275 191 E C 0.662 177.244 176.600 -0.031 0.000 0.941 191 E CA 0.648 57.033 56.400 -0.024 0.000 0.784 191 E CB 1.711 31.397 29.700 -0.024 0.000 1.115 191 E HN 0.912 nan 8.360 nan 0.000 0.399 192 G N 2.712 111.496 108.800 -0.027 0.000 2.514 192 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 192 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 192 G C -0.275 174.603 174.900 -0.036 0.000 1.150 192 G CA 0.356 45.437 45.100 -0.032 0.000 0.959 192 G HN 0.472 nan 8.290 nan 0.000 0.556 193 M N 1.211 120.778 119.600 -0.056 0.000 2.364 193 M HA 0.756 5.236 4.480 0.000 0.000 0.334 193 M C -0.467 175.754 176.300 -0.131 0.000 1.107 193 M CA -0.279 54.978 55.300 -0.070 0.000 0.988 193 M CB 1.645 34.205 32.600 -0.067 0.000 1.673 193 M HN 1.035 nan 8.290 nan 0.000 0.441 194 Q N 3.968 123.685 119.800 -0.138 0.000 2.574 194 Q HA 0.463 4.803 4.340 0.000 0.000 0.265 194 Q C -2.206 173.734 176.000 -0.100 0.000 0.975 194 Q CA -0.613 55.056 55.803 -0.224 0.000 0.923 194 Q CB 1.322 29.978 28.738 -0.136 0.000 1.518 194 Q HN 0.726 nan 8.270 nan 0.000 0.401 195 F N 0.555 120.506 119.950 0.001 0.000 2.814 195 F HA 0.588 5.115 4.527 0.000 0.000 0.353 195 F C -0.021 175.781 175.800 0.004 0.000 1.177 195 F CA -1.236 56.767 58.000 0.006 0.000 1.036 195 F CB 0.225 39.231 39.000 0.011 0.000 1.455 195 F HN 0.435 nan 8.300 nan 0.000 0.520 196 D N -0.578 120.073 120.400 0.418 0.000 3.060 196 D HA 0.289 4.929 4.640 0.000 0.000 0.245 196 D C 0.152 176.564 176.300 0.187 0.000 1.274 196 D CA 0.046 54.181 54.000 0.225 0.000 0.864 196 D CB -0.426 40.440 40.800 0.110 0.000 1.073 196 D HN 0.820 nan 8.370 nan 0.000 0.473 197 R N 0.032 120.750 120.500 0.363 0.000 2.480 197 R HA 0.680 5.020 4.340 0.000 0.000 0.306 197 R C 0.288 176.729 176.300 0.235 0.000 0.958 197 R CA -0.386 55.838 56.100 0.207 0.000 0.861 197 R CB 0.981 31.302 30.300 0.035 0.000 1.171 197 R HN 0.285 nan 8.270 nan 0.000 0.445 198 G N 0.584 109.471 108.800 0.145 0.000 2.535 198 G HA2 0.515 4.475 3.960 0.000 0.000 0.303 198 G HA3 0.515 4.475 3.960 0.000 0.000 0.303 198 G C -0.355 174.683 174.900 0.230 0.000 1.237 198 G CA -0.371 44.801 45.100 0.121 0.000 0.986 198 G HN 0.919 nan 8.290 nan 0.000 0.494 199 Y N -0.199 120.147 120.300 0.077 0.000 2.304 199 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 199 Y C 0.601 176.545 175.900 0.072 0.000 1.123 199 Y CA -2.248 55.897 58.100 0.075 0.000 1.218 199 Y CB 0.665 39.167 38.460 0.069 0.000 1.207 199 Y HN 0.122 nan 8.280 nan 0.000 0.495 200 L N 2.650 123.976 121.223 0.172 0.000 2.179 200 L HA -0.002 4.338 4.340 0.000 0.000 0.208 200 L C 1.369 178.223 176.870 -0.026 0.000 1.096 200 L CA 1.432 56.314 54.840 0.069 0.000 0.779 200 L CB -0.828 41.265 42.059 0.058 0.000 0.922 200 L HN 0.763 nan 8.230 nan 0.000 0.443 201 S N 0.037 115.687 115.700 -0.084 0.000 3.489 201 S HA 0.272 4.742 4.470 0.000 0.000 0.227 201 S C -1.552 172.786 174.600 -0.436 0.000 1.360 201 S CA -1.179 56.952 58.200 -0.115 0.000 0.934 201 S CB 0.038 63.209 63.200 -0.049 0.000 1.410 201 S HN 0.098 nan 8.310 nan 0.000 0.483 202 P HA -0.184 nan 4.420 nan 0.000 0.219 202 P C 0.531 177.547 177.300 -0.472 0.000 1.146 202 P CA 1.162 63.611 63.100 -1.085 0.000 0.808 202 P CB -0.186 31.209 31.700 -0.510 0.000 0.779 203 Y N -0.576 119.544 120.300 -0.301 0.000 2.421 203 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 203 Y C 2.666 178.515 175.900 -0.086 0.000 1.136 203 Y CA 0.623 58.641 58.100 -0.136 0.000 1.255 203 Y CB -1.975 36.429 38.460 -0.094 0.000 0.991 203 Y HN -0.102 nan 8.280 nan 0.000 0.552 204 F N 1.188 121.174 119.950 0.059 0.000 2.811 204 F HA 0.342 4.869 4.527 0.000 0.000 0.292 204 F C 0.549 176.440 175.800 0.152 0.000 1.240 204 F CA -0.842 57.207 58.000 0.082 0.000 1.422 204 F CB -1.880 37.159 39.000 0.065 0.000 1.045 204 F HN -0.053 nan 8.300 nan 0.000 0.512 205 I N 1.673 122.347 120.570 0.174 0.000 2.533 205 I HA 0.019 4.189 4.170 0.000 0.000 0.284 205 I C 1.380 177.569 176.117 0.121 0.000 1.109 205 I CA -0.106 61.327 61.300 0.220 0.000 1.412 205 I CB 0.687 38.806 38.000 0.199 0.000 1.396 205 I HN 0.530 nan 8.210 nan 0.000 0.543 206 N N 6.769 125.528 118.700 0.098 0.000 2.141 206 N HA -0.090 4.650 4.740 0.000 0.000 0.187 206 N C 1.361 176.896 175.510 0.041 0.000 1.068 206 N CA 1.357 54.441 53.050 0.058 0.000 0.906 206 N CB 0.204 38.715 38.487 0.040 0.000 1.069 206 N HN 0.606 nan 8.380 nan 0.000 0.461 207 K N 0.396 120.812 120.400 0.026 0.000 2.183 207 K HA 0.184 4.504 4.320 0.000 0.000 0.218 207 K C -1.523 175.086 176.600 0.015 0.000 1.025 207 K CA -0.247 56.051 56.287 0.017 0.000 0.944 207 K CB -0.901 31.603 32.500 0.006 0.000 0.936 207 K HN 0.166 nan 8.250 nan 0.000 0.460 208 P HA 0.052 nan 4.420 nan 0.000 0.275 208 P C -0.788 176.517 177.300 0.009 0.000 1.270 208 P CA -0.024 63.078 63.100 0.003 0.000 0.791 208 P CB 0.524 32.219 31.700 -0.008 0.000 1.089 209 E N -0.964 119.239 120.200 0.005 0.000 2.849 209 E HA 0.362 4.712 4.350 0.000 0.000 0.257 209 E C 0.224 176.823 176.600 -0.001 0.000 1.306 209 E CA -0.043 56.364 56.400 0.010 0.000 1.058 209 E CB -0.469 29.235 29.700 0.007 0.000 1.249 209 E HN 0.409 nan 8.360 nan 0.000 0.638 210 T N -0.600 113.956 114.554 0.003 0.000 5.658 210 T HA -0.116 4.234 4.350 0.000 0.000 0.271 210 T C 0.805 175.477 174.700 -0.048 0.000 2.170 210 T CA 1.130 63.220 62.100 -0.016 0.000 3.657 210 T CB -1.726 67.123 68.868 -0.032 0.000 0.929 210 T HN 1.102 nan 8.240 nan 0.000 1.134 211 G N 0.173 108.978 108.800 0.008 0.000 2.136 211 G HA2 0.093 4.053 3.960 0.000 0.000 0.242 211 G HA3 0.093 4.053 3.960 0.000 0.000 0.242 211 G C 0.201 175.014 174.900 -0.145 0.000 0.989 211 G CA 0.371 45.465 45.100 -0.009 0.000 0.682 211 G HN 1.989 nan 8.290 nan 0.000 0.522 212 A N -0.021 122.765 122.820 -0.058 0.000 2.505 212 A HA 0.562 4.882 4.320 0.000 0.000 0.271 212 A C 0.650 178.230 177.584 -0.007 0.000 1.112 212 A CA 0.699 52.703 52.037 -0.055 0.000 0.781 212 A CB 0.387 19.367 19.000 -0.032 0.000 1.059 212 A HN 1.227 nan 8.150 nan 0.000 0.508 213 V N 3.346 123.248 119.914 -0.021 0.000 2.547 213 V HA 0.449 4.569 4.120 0.000 0.000 0.299 213 V C 0.189 176.282 176.094 -0.001 0.000 1.040 213 V CA -0.466 61.849 62.300 0.025 0.000 0.913 213 V CB 1.571 33.432 31.823 0.063 0.000 0.992 213 V HN 0.928 nan 8.190 nan 0.000 0.449 214 E N 4.076 124.279 120.200 0.006 0.000 3.544 214 E HA 0.295 4.645 4.350 0.000 0.000 0.264 214 E C -1.161 175.433 176.600 -0.010 0.000 1.225 214 E CA -0.344 56.049 56.400 -0.011 0.000 1.045 214 E CB 1.182 30.874 29.700 -0.014 0.000 1.338 214 E HN 0.554 nan 8.360 nan 0.000 0.395 215 L N 2.014 123.232 121.223 -0.009 0.000 2.565 215 L HA 0.108 4.448 4.340 0.000 0.000 0.275 215 L C 0.609 177.453 176.870 -0.042 0.000 1.137 215 L CA 0.066 54.896 54.840 -0.016 0.000 0.915 215 L CB -0.294 41.761 42.059 -0.007 0.000 1.232 215 L HN 0.284 nan 8.230 nan 0.000 0.473 216 E N 3.324 123.498 120.200 -0.045 0.000 2.299 216 E HA 0.019 4.369 4.350 0.000 0.000 0.272 216 E C 0.638 177.178 176.600 -0.100 0.000 1.043 216 E CA 0.223 56.587 56.400 -0.061 0.000 0.895 216 E CB 0.631 30.304 29.700 -0.045 0.000 1.011 216 E HN 0.519 nan 8.360 nan 0.000 0.432 217 S N 4.284 119.910 115.700 -0.123 0.000 3.631 217 S HA -0.111 4.359 4.470 0.000 0.000 0.366 217 S C -2.219 172.183 174.600 -0.331 0.000 0.993 217 S CA 0.340 58.423 58.200 -0.195 0.000 1.167 217 S CB -1.000 62.094 63.200 -0.176 0.000 0.909 217 S HN 0.582 nan 8.310 nan 0.000 0.478 218 P HA 0.406 nan 4.420 nan 0.000 0.277 218 P C -0.289 176.754 177.300 -0.429 0.000 1.276 218 P CA -0.413 62.518 63.100 -0.282 0.000 0.788 218 P CB 0.298 31.939 31.700 -0.099 0.000 1.114 219 F N -0.517 119.437 119.950 0.008 0.000 2.445 219 F HA 0.327 4.854 4.527 0.000 0.000 0.348 219 F C 0.389 176.196 175.800 0.012 0.000 1.125 219 F CA -0.740 57.265 58.000 0.008 0.000 0.983 219 F CB 0.563 39.568 39.000 0.008 0.000 1.198 219 F HN -0.006 nan 8.300 nan 0.000 0.436 220 I N 4.606 125.282 120.570 0.178 0.000 2.474 220 I HA 0.263 4.433 4.170 0.000 0.000 0.287 220 I C -0.494 175.690 176.117 0.112 0.000 1.048 220 I CA -0.318 61.051 61.300 0.115 0.000 1.383 220 I CB 0.787 38.832 38.000 0.075 0.000 1.412 220 I HN 0.332 nan 8.210 nan 0.000 0.531 221 L N 7.752 129.030 121.223 0.091 0.000 2.381 221 L HA 0.693 5.033 4.340 0.000 0.000 0.274 221 L C -1.450 175.456 176.870 0.059 0.000 0.988 221 L CA -0.480 54.401 54.840 0.068 0.000 0.824 221 L CB 1.393 43.488 42.059 0.059 0.000 1.263 221 L HN 0.333 nan 8.230 nan 0.000 0.410 222 L N 5.065 126.316 121.223 0.046 0.000 2.365 222 L HA 0.995 5.335 4.340 0.000 0.000 0.273 222 L C 0.020 176.902 176.870 0.021 0.000 1.000 222 L CA -0.094 54.770 54.840 0.039 0.000 0.819 222 L CB 1.508 43.592 42.059 0.043 0.000 1.284 222 L HN 0.796 nan 8.230 nan 0.000 0.418 223 A N 1.027 123.854 122.820 0.013 0.000 2.539 223 A HA 0.858 5.178 4.320 0.000 0.000 0.272 223 A C -0.972 176.604 177.584 -0.013 0.000 1.286 223 A CA -0.374 51.663 52.037 -0.001 0.000 0.792 223 A CB 1.049 20.049 19.000 -0.001 0.000 1.355 223 A HN 0.677 nan 8.150 nan 0.000 0.472 224 D N -0.402 119.985 120.400 -0.021 0.000 2.760 224 D HA 0.502 5.142 4.640 0.000 0.000 0.314 224 D C -0.025 176.252 176.300 -0.038 0.000 1.464 224 D CA 0.926 54.904 54.000 -0.036 0.000 0.797 224 D CB 0.946 41.724 40.800 -0.038 0.000 1.149 224 D HN 0.825 nan 8.370 nan 0.000 0.455 225 K N -0.779 119.603 120.400 -0.030 0.000 2.615 225 K HA 0.790 5.110 4.320 0.000 0.000 0.291 225 K C -0.477 176.111 176.600 -0.021 0.000 1.017 225 K CA -0.492 55.778 56.287 -0.028 0.000 0.882 225 K CB 0.274 32.760 32.500 -0.024 0.000 1.522 225 K HN 0.092 nan 8.250 nan 0.000 0.412 226 K N 0.090 120.479 120.400 -0.019 0.000 2.209 226 K HA 0.871 5.191 4.320 0.000 0.000 0.238 226 K C -0.107 176.487 176.600 -0.010 0.000 1.028 226 K CA 0.366 56.645 56.287 -0.013 0.000 0.935 226 K CB 0.449 32.941 32.500 -0.013 0.000 1.162 226 K HN 0.854 nan 8.250 nan 0.000 0.485 227 I N 0.685 121.251 120.570 -0.008 0.000 2.867 227 I HA 0.293 4.463 4.170 0.000 0.000 0.282 227 I C 1.392 177.503 176.117 -0.010 0.000 1.437 227 I CA 0.016 61.311 61.300 -0.008 0.000 0.918 227 I CB 0.705 38.702 38.000 -0.006 0.000 1.612 227 I HN 0.813 nan 8.210 nan 0.000 0.592 228 S N 2.792 118.486 115.700 -0.010 0.000 2.341 228 S HA -0.062 4.408 4.470 0.000 0.000 0.204 228 S C 1.688 176.280 174.600 -0.013 0.000 1.038 228 S CA 1.768 59.961 58.200 -0.011 0.000 1.013 228 S CB -0.535 62.659 63.200 -0.010 0.000 0.994 228 S HN 0.559 nan 8.310 nan 0.000 0.430 229 N N -0.061 118.632 118.700 -0.012 0.000 2.236 229 N HA 0.484 5.224 4.740 0.000 0.000 0.196 229 N C 1.319 176.821 175.510 -0.012 0.000 1.114 229 N CA 0.765 53.807 53.050 -0.013 0.000 0.859 229 N CB -0.632 37.848 38.487 -0.012 0.000 0.982 229 N HN 0.962 nan 8.380 nan 0.000 0.493 230 I N 0.247 120.810 120.570 -0.011 0.000 3.492 230 I HA 0.414 4.584 4.170 0.000 0.000 0.305 230 I C 2.525 178.635 176.117 -0.011 0.000 1.256 230 I CA 1.122 62.415 61.300 -0.011 0.000 1.244 230 I CB -2.591 35.402 38.000 -0.011 0.000 1.001 230 I HN 0.770 nan 8.210 nan 0.000 0.536 231 R N 0.743 121.236 120.500 -0.012 0.000 2.332 231 R HA 0.029 4.369 4.340 0.000 0.000 0.239 231 R C 1.202 177.495 176.300 -0.011 0.000 1.160 231 R CA 1.596 57.689 56.100 -0.012 0.000 1.020 231 R CB -2.146 28.145 30.300 -0.015 0.000 0.859 231 R HN 1.543 nan 8.270 nan 0.000 0.478 232 E N 0.257 120.450 120.200 -0.011 0.000 2.493 232 E HA 0.381 4.731 4.350 0.000 0.000 0.255 232 E C 0.803 177.396 176.600 -0.011 0.000 0.999 232 E CA 0.788 57.181 56.400 -0.011 0.000 0.934 232 E CB -0.552 29.141 29.700 -0.011 0.000 0.940 232 E HN 1.204 nan 8.360 nan 0.000 0.473 233 M N -0.660 118.933 119.600 -0.012 0.000 5.720 233 M HA 0.014 4.494 4.480 0.000 0.000 0.685 233 M C 0.432 176.724 176.300 -0.014 0.000 2.399 233 M CA -0.075 55.217 55.300 -0.013 0.000 0.334 233 M CB -0.994 31.599 32.600 -0.011 0.000 1.967 233 M HN 0.330 nan 8.290 nan 0.000 0.745 234 L N 2.228 123.443 121.223 -0.013 0.000 2.197 234 L HA -0.042 4.298 4.340 0.000 0.000 0.215 234 L C -0.470 176.390 176.870 -0.017 0.000 1.095 234 L CA 2.541 57.373 54.840 -0.013 0.000 0.764 234 L CB -2.144 39.908 42.059 -0.012 0.000 0.897 234 L HN 0.386 nan 8.230 nan 0.000 0.436 235 P HA -0.176 nan 4.420 nan 0.000 0.213 235 P C 1.870 179.150 177.300 -0.034 0.000 1.170 235 P CA 1.716 64.801 63.100 -0.025 0.000 0.902 235 P CB -0.028 31.657 31.700 -0.025 0.000 0.789 236 V N 0.840 120.732 119.914 -0.036 0.000 2.332 236 V HA -0.228 3.892 4.120 0.000 0.000 0.248 236 V C 2.833 178.899 176.094 -0.046 0.000 1.055 236 V CA 1.583 63.853 62.300 -0.050 0.000 1.038 236 V CB -1.441 30.357 31.823 -0.041 0.000 0.651 236 V HN 0.034 nan 8.190 nan 0.000 0.450 237 L N 0.616 121.823 121.223 -0.025 0.000 1.932 237 L HA -0.232 4.108 4.340 0.000 0.000 0.217 237 L C 2.972 179.835 176.870 -0.013 0.000 1.077 237 L CA 2.673 57.506 54.840 -0.012 0.000 0.765 237 L CB -0.913 41.143 42.059 -0.005 0.000 0.888 237 L HN 0.433 nan 8.230 nan 0.000 0.433 238 E N 0.030 120.222 120.200 -0.014 0.000 2.147 238 E HA -0.305 4.045 4.350 0.000 0.000 0.199 238 E C 2.040 178.628 176.600 -0.020 0.000 1.005 238 E CA 1.915 58.308 56.400 -0.011 0.000 0.810 238 E CB -1.300 28.393 29.700 -0.012 0.000 0.736 238 E HN 0.798 nan 8.360 nan 0.000 0.460 239 A N 0.070 122.866 122.820 -0.040 0.000 1.986 239 A HA -0.015 4.305 4.320 0.000 0.000 0.220 239 A C 2.689 180.230 177.584 -0.072 0.000 1.171 239 A CA 2.039 54.037 52.037 -0.065 0.000 0.640 239 A CB -0.362 18.578 19.000 -0.099 0.000 0.811 239 A HN 0.566 nan 8.150 nan 0.000 0.451 240 V N -0.918 118.964 119.914 -0.054 0.000 2.500 240 V HA -0.038 4.082 4.120 0.000 0.000 0.243 240 V C 2.941 179.072 176.094 0.062 0.000 1.039 240 V CA 1.258 63.563 62.300 0.008 0.000 1.053 240 V CB -1.056 30.806 31.823 0.065 0.000 0.695 240 V HN 0.576 nan 8.190 nan 0.000 0.463 241 A N 0.457 123.299 122.820 0.036 0.000 1.986 241 A HA -0.282 4.038 4.320 0.000 0.000 0.220 241 A C 2.293 179.897 177.584 0.034 0.000 1.171 241 A CA 2.253 54.311 52.037 0.035 0.000 0.640 241 A CB -0.468 18.543 19.000 0.019 0.000 0.811 241 A HN 0.407 nan 8.150 nan 0.000 0.451 242 K N 0.262 120.675 120.400 0.022 0.000 1.965 242 K HA -0.067 4.253 4.320 0.000 0.000 0.214 242 K C 2.156 178.780 176.600 0.039 0.000 1.046 242 K CA 1.751 58.049 56.287 0.018 0.000 0.944 242 K CB -0.946 31.552 32.500 -0.002 0.000 0.726 242 K HN 0.327 nan 8.250 nan 0.000 0.441 243 A N 0.050 122.903 122.820 0.055 0.000 2.032 243 A HA -0.060 4.260 4.320 0.000 0.000 0.221 243 A C 1.506 179.165 177.584 0.124 0.000 1.165 243 A CA 2.271 54.374 52.037 0.110 0.000 0.645 243 A CB -0.968 18.149 19.000 0.194 0.000 0.807 243 A HN 0.785 nan 8.150 nan 0.000 0.453 244 G N -1.753 107.114 108.800 0.111 0.000 2.160 244 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 244 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 244 G C -0.010 174.945 174.900 0.092 0.000 1.022 244 G CA 0.528 45.678 45.100 0.084 0.000 0.741 244 G HN 0.483 nan 8.290 nan 0.000 0.508 245 K N 0.562 121.058 120.400 0.160 0.000 2.156 245 K HA 0.547 4.867 4.320 0.000 0.000 0.250 245 K C -2.038 174.615 176.600 0.089 0.000 0.955 245 K CA -2.025 54.312 56.287 0.082 0.000 0.855 245 K CB 2.126 34.608 32.500 -0.029 0.000 1.101 245 K HN 0.157 nan 8.250 nan 0.000 0.434 246 P HA 0.147 nan 4.420 nan 0.000 0.273 246 P C -0.634 176.705 177.300 0.064 0.000 1.250 246 P CA -0.468 62.648 63.100 0.027 0.000 0.793 246 P CB 0.823 32.517 31.700 -0.010 0.000 1.011 247 L N 1.762 123.033 121.223 0.080 0.000 2.431 247 L HA 0.436 4.776 4.340 0.000 0.000 0.266 247 L C -1.103 175.817 176.870 0.084 0.000 0.978 247 L CA -1.055 53.852 54.840 0.112 0.000 0.822 247 L CB 1.930 44.068 42.059 0.132 0.000 1.310 247 L HN 0.300 nan 8.230 nan 0.000 0.409 248 L N 5.007 126.282 121.223 0.087 0.000 2.329 248 L HA 0.630 4.970 4.340 0.000 0.000 0.279 248 L C -1.166 175.756 176.870 0.087 0.000 1.014 248 L CA -0.361 54.526 54.840 0.078 0.000 0.814 248 L CB 1.869 43.962 42.059 0.057 0.000 1.257 248 L HN 0.547 nan 8.230 nan 0.000 0.424 249 I N 4.980 125.604 120.570 0.090 0.000 2.785 249 I HA 0.574 4.744 4.170 0.000 0.000 0.302 249 I C -0.373 175.804 176.117 0.099 0.000 1.069 249 I CA -0.344 61.006 61.300 0.083 0.000 1.045 249 I CB 2.189 40.228 38.000 0.066 0.000 1.236 249 I HN 0.406 nan 8.210 nan 0.000 0.429 250 I N 3.351 123.971 120.570 0.084 0.000 2.644 250 I HA 0.849 5.019 4.170 0.000 0.000 0.291 250 I C -0.532 175.610 176.117 0.041 0.000 1.180 250 I CA -0.415 60.936 61.300 0.085 0.000 1.040 250 I CB 1.941 40.013 38.000 0.120 0.000 1.255 250 I HN 0.797 nan 8.210 nan 0.000 0.422 251 A N 3.853 126.683 122.820 0.016 0.000 2.415 251 A HA 0.469 4.789 4.320 0.000 0.000 0.294 251 A C -0.073 177.497 177.584 -0.024 0.000 1.019 251 A CA -0.513 51.520 52.037 -0.006 0.000 0.603 251 A CB 0.672 19.672 19.000 0.000 0.000 1.382 251 A HN 0.594 nan 8.150 nan 0.000 0.483 252 E N 0.007 120.187 120.200 -0.034 0.000 2.233 252 E HA 0.086 4.436 4.350 0.000 0.000 0.199 252 E C 0.243 176.827 176.600 -0.027 0.000 1.004 252 E CA 2.346 58.721 56.400 -0.042 0.000 0.819 252 E CB -0.026 29.646 29.700 -0.046 0.000 0.738 252 E HN 0.696 nan 8.360 nan 0.000 0.478 253 D N -3.555 116.837 120.400 -0.013 0.000 2.960 253 D HA 0.079 4.719 4.640 0.000 0.000 0.317 253 D C -1.925 174.377 176.300 0.004 0.000 1.298 253 D CA -0.265 53.734 54.000 -0.002 0.000 0.725 253 D CB 0.375 41.173 40.800 -0.004 0.000 1.281 253 D HN -0.221 nan 8.370 nan 0.000 0.446 254 V N 1.158 121.077 119.914 0.008 0.000 2.697 254 V HA 0.488 4.608 4.120 0.000 0.000 0.300 254 V C -0.775 175.319 176.094 0.000 0.000 1.115 254 V CA -0.770 61.533 62.300 0.005 0.000 0.912 254 V CB 1.622 33.452 31.823 0.012 0.000 1.024 254 V HN 0.514 nan 8.190 nan 0.000 0.431 255 E N 2.084 122.280 120.200 -0.007 0.000 2.319 255 E HA 0.511 4.861 4.350 0.000 0.000 0.268 255 E C 1.359 177.945 176.600 -0.023 0.000 1.050 255 E CA 0.555 56.948 56.400 -0.012 0.000 0.878 255 E CB 1.359 31.052 29.700 -0.012 0.000 1.066 255 E HN 0.714 nan 8.360 nan 0.000 0.406 256 G N 1.712 110.494 108.800 -0.029 0.000 2.505 256 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 256 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 256 G C 1.278 176.144 174.900 -0.057 0.000 1.145 256 G CA 0.956 46.023 45.100 -0.054 0.000 0.761 256 G HN 0.600 nan 8.290 nan 0.000 0.571 257 E N 1.155 121.331 120.200 -0.040 0.000 2.095 257 E HA -0.289 4.061 4.350 0.000 0.000 0.212 257 E C 2.758 179.334 176.600 -0.040 0.000 1.044 257 E CA 1.920 58.298 56.400 -0.037 0.000 0.857 257 E CB -0.577 29.108 29.700 -0.025 0.000 0.764 257 E HN 0.340 nan 8.360 nan 0.000 0.462 258 A N 1.001 123.801 122.820 -0.033 0.000 1.873 258 A HA -0.112 4.208 4.320 0.000 0.000 0.215 258 A C 2.600 180.159 177.584 -0.043 0.000 1.186 258 A CA 1.501 53.520 52.037 -0.030 0.000 0.616 258 A CB -0.781 18.207 19.000 -0.019 0.000 0.823 258 A HN 0.306 nan 8.150 nan 0.000 0.442 259 L N -0.532 120.659 121.223 -0.053 0.000 1.956 259 L HA -0.251 4.089 4.340 0.000 0.000 0.216 259 L C 3.109 179.905 176.870 -0.124 0.000 1.073 259 L CA 1.341 56.133 54.840 -0.081 0.000 0.762 259 L CB -1.011 40.995 42.059 -0.089 0.000 0.889 259 L HN 0.443 nan 8.230 nan 0.000 0.433 260 A N -0.119 122.618 122.820 -0.138 0.000 1.870 260 A HA -0.401 3.919 4.320 0.000 0.000 0.219 260 A C 2.426 179.939 177.584 -0.119 0.000 1.286 260 A CA 3.409 55.352 52.037 -0.157 0.000 0.682 260 A CB -1.520 17.413 19.000 -0.113 0.000 0.844 260 A HN 0.487 nan 8.150 nan 0.000 0.460 261 T N -1.154 113.353 114.554 -0.078 0.000 2.665 261 T HA -0.218 4.132 4.350 0.000 0.000 0.268 261 T C 1.807 176.475 174.700 -0.053 0.000 1.035 261 T CA 2.073 64.139 62.100 -0.056 0.000 1.151 261 T CB -0.547 68.297 68.868 -0.039 0.000 0.862 261 T HN 0.494 nan 8.240 nan 0.000 0.438 262 L N 1.358 122.550 121.223 -0.053 0.000 2.043 262 L HA -0.063 4.277 4.340 0.000 0.000 0.212 262 L C 2.528 179.370 176.870 -0.046 0.000 1.075 262 L CA 1.765 56.582 54.840 -0.039 0.000 0.752 262 L CB -1.057 40.982 42.059 -0.033 0.000 0.891 262 L HN 0.251 nan 8.230 nan 0.000 0.432 263 V N -0.778 119.083 119.914 -0.088 0.000 2.215 263 V HA -0.373 3.747 4.120 0.000 0.000 0.249 263 V C 2.479 178.542 176.094 -0.051 0.000 1.054 263 V CA 2.197 64.439 62.300 -0.098 0.000 1.012 263 V CB -0.968 30.724 31.823 -0.219 0.000 0.639 263 V HN 0.383 nan 8.190 nan 0.000 0.448 264 V N 0.691 120.571 119.914 -0.057 0.000 2.568 264 V HA -0.250 3.870 4.120 0.000 0.000 0.253 264 V C 2.264 178.350 176.094 -0.015 0.000 1.072 264 V CA 1.994 64.276 62.300 -0.030 0.000 1.084 264 V CB -1.047 30.757 31.823 -0.032 0.000 0.676 264 V HN 0.572 nan 8.190 nan 0.000 0.469 265 N N 0.936 119.626 118.700 -0.016 0.000 2.106 265 N HA -0.144 4.596 4.740 0.000 0.000 0.188 265 N C 2.160 177.673 175.510 0.005 0.000 1.029 265 N CA 2.256 55.304 53.050 -0.005 0.000 0.848 265 N CB -0.560 37.924 38.487 -0.005 0.000 1.007 265 N HN 0.707 nan 8.380 nan 0.000 0.423 266 T N -1.293 113.265 114.554 0.007 0.000 2.915 266 T HA -0.034 4.316 4.350 0.000 0.000 0.269 266 T C 1.986 176.698 174.700 0.020 0.000 1.071 266 T CA 0.773 62.884 62.100 0.018 0.000 1.132 266 T CB -0.012 68.871 68.868 0.025 0.000 0.878 266 T HN -0.103 nan 8.240 nan 0.000 0.479 267 M N 1.864 121.472 119.600 0.014 0.000 2.074 267 M HA 0.223 4.703 4.480 0.000 0.000 0.258 267 M C 3.078 179.386 176.300 0.014 0.000 1.083 267 M CA 2.098 57.409 55.300 0.017 0.000 1.128 267 M CB -1.119 31.489 32.600 0.014 0.000 1.301 267 M HN 0.365 nan 8.290 nan 0.000 0.417 268 R N 0.200 120.705 120.500 0.009 0.000 2.355 268 R HA 0.196 4.536 4.340 0.000 0.000 0.219 268 R C 1.606 177.912 176.300 0.010 0.000 1.107 268 R CA 1.433 57.538 56.100 0.008 0.000 1.021 268 R CB -2.170 28.132 30.300 0.004 0.000 0.852 268 R HN 0.883 nan 8.270 nan 0.000 0.475 269 G N -0.755 108.053 108.800 0.013 0.000 2.132 269 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 269 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 269 G C 1.014 175.923 174.900 0.016 0.000 0.989 269 G CA 0.399 45.508 45.100 0.015 0.000 0.676 269 G HN 0.535 nan 8.290 nan 0.000 0.522 270 I N -0.404 120.174 120.570 0.014 0.000 2.202 270 I HA 0.092 4.262 4.170 0.000 0.000 0.242 270 I C 1.206 177.336 176.117 0.021 0.000 1.091 270 I CA 1.847 63.155 61.300 0.014 0.000 1.368 270 I CB -0.094 37.911 38.000 0.009 0.000 1.058 270 I HN 0.528 nan 8.210 nan 0.000 0.410 271 V N -1.813 118.115 119.914 0.024 0.000 2.719 271 V HA 0.317 4.437 4.120 0.000 0.000 0.289 271 V C -0.775 175.340 176.094 0.035 0.000 1.167 271 V CA -1.165 61.155 62.300 0.035 0.000 0.929 271 V CB 0.960 32.805 31.823 0.037 0.000 1.050 271 V HN 0.063 nan 8.190 nan 0.000 0.448 272 K N 3.460 123.882 120.400 0.037 0.000 2.336 272 K HA 0.690 5.010 4.320 0.000 0.000 0.290 272 K C -0.545 176.081 176.600 0.044 0.000 1.067 272 K CA -0.004 56.305 56.287 0.036 0.000 0.962 272 K CB 1.297 33.815 32.500 0.030 0.000 1.008 272 K HN 0.684 nan 8.250 nan 0.000 0.467 273 V N 0.678 120.619 119.914 0.046 0.000 3.112 273 V HA 0.853 4.973 4.120 0.000 0.000 0.310 273 V C -1.173 174.956 176.094 0.059 0.000 1.364 273 V CA -1.023 61.310 62.300 0.054 0.000 1.058 273 V CB 2.054 33.908 31.823 0.053 0.000 1.079 273 V HN 0.845 nan 8.190 nan 0.000 0.463 274 A N -0.104 122.757 122.820 0.068 0.000 2.519 274 A HA 0.924 5.244 4.320 0.000 0.000 0.298 274 A C -1.131 176.509 177.584 0.094 0.000 0.963 274 A CA 0.136 52.221 52.037 0.081 0.000 0.624 274 A CB 0.518 19.589 19.000 0.118 0.000 1.356 274 A HN 2.419 nan 8.150 nan 0.000 0.441 275 A N -0.575 122.307 122.820 0.103 0.000 2.532 275 A HA 1.044 5.364 4.320 0.000 0.000 0.290 275 A C -0.548 177.124 177.584 0.147 0.000 1.143 275 A CA -0.106 51.998 52.037 0.112 0.000 0.728 275 A CB 1.376 20.424 19.000 0.079 0.000 1.317 275 A HN 2.467 nan 8.150 nan 0.000 0.414 276 V N -1.639 118.366 119.914 0.153 0.000 2.932 276 V HA 0.643 4.763 4.120 0.000 0.000 0.307 276 V C -0.418 175.750 176.094 0.124 0.000 1.147 276 V CA -0.968 61.437 62.300 0.174 0.000 0.951 276 V CB 1.292 33.263 31.823 0.247 0.000 1.031 276 V HN 1.144 nan 8.190 nan 0.000 0.426 277 K N 2.675 123.115 120.400 0.066 0.000 2.440 277 K HA 0.569 4.889 4.320 0.000 0.000 0.270 277 K C 0.672 177.203 176.600 -0.116 0.000 0.980 277 K CA 0.514 56.794 56.287 -0.011 0.000 0.953 277 K CB 1.060 33.544 32.500 -0.026 0.000 0.925 277 K HN 1.307 nan 8.250 nan 0.000 0.497 278 A N 4.950 127.687 122.820 -0.138 0.000 2.261 278 A HA 0.198 4.518 4.320 0.000 0.000 0.275 278 A C -1.781 175.559 177.584 -0.407 0.000 1.246 278 A CA -0.974 50.915 52.037 -0.246 0.000 0.810 278 A CB -0.717 18.209 19.000 -0.123 0.000 1.168 278 A HN 0.767 nan 8.150 nan 0.000 0.506 279 P HA -0.033 nan 4.420 nan 0.000 0.213 279 P C 1.144 178.331 177.300 -0.188 0.000 1.090 279 P CA 1.890 64.788 63.100 -0.336 0.000 0.875 279 P CB -0.032 31.562 31.700 -0.177 0.000 0.553 280 G N -2.554 106.196 108.800 -0.083 0.000 2.506 280 G HA2 0.205 4.165 3.960 0.000 0.000 0.188 280 G HA3 0.205 4.165 3.960 0.000 0.000 0.188 280 G C -0.546 174.381 174.900 0.046 0.000 1.780 280 G CA 0.042 45.136 45.100 -0.010 0.000 0.727 280 G HN 0.288 nan 8.290 nan 0.000 0.784 281 F N 2.448 122.368 119.950 -0.052 0.000 2.440 281 F HA 0.521 5.048 4.527 -0.000 0.000 0.323 281 F C 1.586 177.361 175.800 -0.042 0.000 1.192 281 F CA 0.097 58.072 58.000 -0.042 0.000 1.252 281 F CB 1.191 40.167 39.000 -0.039 0.000 1.214 281 F HN 0.354 nan 8.300 nan 0.000 0.578 282 G N 1.883 109.830 108.800 -1.422 0.000 2.777 282 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 282 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 282 G C 1.091 175.679 174.900 -0.520 0.000 1.295 282 G CA 1.154 45.685 45.100 -0.948 0.000 0.800 282 G HN 0.753 nan 8.290 nan 0.000 0.637 283 D N 0.066 120.200 120.400 -0.443 0.000 2.384 283 D HA -0.057 4.583 4.640 0.000 0.000 0.222 283 D C 2.184 178.492 176.300 0.014 0.000 0.976 283 D CA 0.488 54.445 54.000 -0.072 0.000 0.915 283 D CB 0.078 40.932 40.800 0.090 0.000 0.896 283 D HN 0.391 nan 8.370 nan 0.000 0.523 284 R N 1.360 121.889 120.500 0.048 0.000 2.060 284 R HA -0.080 4.260 4.340 0.000 0.000 0.218 284 R C 2.520 178.815 176.300 -0.009 0.000 1.200 284 R CA 0.676 56.815 56.100 0.066 0.000 0.935 284 R CB -0.015 30.369 30.300 0.139 0.000 0.814 284 R HN 0.019 nan 8.270 nan 0.000 0.460 285 R N 1.114 121.587 120.500 -0.045 0.000 2.168 285 R HA -0.227 4.113 4.340 0.000 0.000 0.242 285 R C 2.141 178.409 176.300 -0.053 0.000 1.123 285 R CA 2.266 58.324 56.100 -0.070 0.000 0.928 285 R CB -0.868 29.369 30.300 -0.104 0.000 0.873 285 R HN 0.273 nan 8.270 nan 0.000 0.434 286 K N 0.694 121.051 120.400 -0.072 0.000 2.089 286 K HA -0.152 4.168 4.320 0.000 0.000 0.210 286 K C 2.396 178.980 176.600 -0.028 0.000 1.048 286 K CA 1.729 57.984 56.287 -0.054 0.000 0.926 286 K CB -0.375 32.079 32.500 -0.077 0.000 0.714 286 K HN 0.428 nan 8.250 nan 0.000 0.448 287 A N 1.096 123.903 122.820 -0.023 0.000 2.024 287 A HA -0.103 4.217 4.320 0.000 0.000 0.220 287 A C 1.314 178.902 177.584 0.006 0.000 1.164 287 A CA 1.169 53.203 52.037 -0.005 0.000 0.643 287 A CB -0.290 18.712 19.000 0.002 0.000 0.806 287 A HN 0.227 nan 8.150 nan 0.000 0.451 288 M N 0.059 119.664 119.600 0.007 0.000 2.741 288 M HA 0.462 4.942 4.480 0.000 0.000 0.283 288 M C -0.235 176.088 176.300 0.039 0.000 1.176 288 M CA 0.091 55.408 55.300 0.029 0.000 1.139 288 M CB 0.647 33.270 32.600 0.037 0.000 1.234 288 M HN 0.282 nan 8.290 nan 0.000 0.497 289 L N -0.925 120.320 121.223 0.036 0.000 1.768 289 L HA 0.010 4.350 4.340 0.000 0.000 0.178 289 L C 1.604 178.496 176.870 0.037 0.000 1.256 289 L CA 0.040 54.906 54.840 0.043 0.000 1.175 289 L CB -0.272 41.801 42.059 0.024 0.000 2.460 289 L HN 0.345 nan 8.230 nan 0.000 0.499 290 Q N 1.825 121.639 119.800 0.024 0.000 2.096 290 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 290 Q C 1.363 177.378 176.000 0.026 0.000 0.993 290 Q CA 2.505 58.320 55.803 0.020 0.000 0.862 290 Q CB -0.942 27.804 28.738 0.014 0.000 0.915 290 Q HN 0.724 nan 8.270 nan 0.000 0.416 291 D N 0.672 121.089 120.400 0.028 0.000 2.116 291 D HA -0.211 4.429 4.640 0.000 0.000 0.193 291 D C 1.658 177.979 176.300 0.036 0.000 0.998 291 D CA 1.627 55.645 54.000 0.031 0.000 0.836 291 D CB -0.515 40.306 40.800 0.035 0.000 0.951 291 D HN 0.348 nan 8.370 nan 0.000 0.449 292 I N 0.964 121.563 120.570 0.049 0.000 2.113 292 I HA -0.254 3.916 4.170 0.000 0.000 0.238 292 I C 2.691 178.833 176.117 0.042 0.000 1.070 292 I CA 1.116 62.448 61.300 0.054 0.000 1.332 292 I CB -0.689 37.363 38.000 0.086 0.000 1.044 292 I HN 0.140 nan 8.210 nan 0.000 0.402 293 A N 1.636 124.482 122.820 0.042 0.000 1.862 293 A HA -0.339 3.981 4.320 0.000 0.000 0.214 293 A C 2.480 180.083 177.584 0.031 0.000 1.228 293 A CA 3.704 55.763 52.037 0.037 0.000 0.665 293 A CB -1.668 17.351 19.000 0.031 0.000 0.845 293 A HN 0.549 nan 8.150 nan 0.000 0.459 294 T N -1.108 113.461 114.554 0.025 0.000 2.701 294 T HA -0.330 4.020 4.350 0.000 0.000 0.265 294 T C 1.764 176.476 174.700 0.020 0.000 1.032 294 T CA 2.073 64.186 62.100 0.021 0.000 1.158 294 T CB -1.012 67.867 68.868 0.018 0.000 0.854 294 T HN 0.442 nan 8.240 nan 0.000 0.463 295 L N 1.572 122.808 121.223 0.020 0.000 1.943 295 L HA -0.137 4.203 4.340 0.000 0.000 0.215 295 L C 3.044 179.923 176.870 0.015 0.000 1.074 295 L CA 2.613 57.462 54.840 0.015 0.000 0.759 295 L CB -1.005 41.062 42.059 0.013 0.000 0.888 295 L HN 0.627 nan 8.230 nan 0.000 0.433 296 T N -2.674 111.892 114.554 0.019 0.000 3.051 296 T HA 0.068 4.418 4.350 0.000 0.000 0.269 296 T C 1.237 175.957 174.700 0.034 0.000 1.127 296 T CA 0.578 62.692 62.100 0.022 0.000 1.107 296 T CB -0.391 68.494 68.868 0.028 0.000 0.898 296 T HN 0.806 nan 8.240 nan 0.000 0.517 297 G N 0.280 109.100 108.800 0.033 0.000 2.165 297 G HA2 0.071 4.031 3.960 0.000 0.000 0.226 297 G HA3 0.071 4.031 3.960 0.000 0.000 0.226 297 G C 0.204 175.130 174.900 0.043 0.000 1.035 297 G CA -0.324 44.797 45.100 0.035 0.000 0.744 297 G HN 1.005 nan 8.290 nan 0.000 0.501 298 G N -1.279 107.547 108.800 0.043 0.000 2.491 298 G HA2 0.655 4.615 3.960 0.000 0.000 0.327 298 G HA3 0.655 4.615 3.960 0.000 0.000 0.327 298 G C -0.200 174.718 174.900 0.029 0.000 1.189 298 G CA 0.101 45.228 45.100 0.044 0.000 0.956 298 G HN 0.570 nan 8.290 nan 0.000 0.491 299 T N 1.358 115.925 114.554 0.022 0.000 3.042 299 T HA 0.337 4.687 4.350 0.000 0.000 0.356 299 T C 0.569 175.277 174.700 0.012 0.000 1.233 299 T CA -0.237 61.870 62.100 0.013 0.000 1.038 299 T CB 0.690 69.561 68.868 0.005 0.000 1.089 299 T HN 0.368 nan 8.240 nan 0.000 0.531 300 V N 4.174 124.096 119.914 0.014 0.000 2.953 300 V HA -0.008 4.112 4.120 0.000 0.000 0.304 300 V C 0.827 176.923 176.094 0.004 0.000 1.138 300 V CA 0.282 62.589 62.300 0.012 0.000 1.266 300 V CB 0.191 32.020 31.823 0.009 0.000 0.923 300 V HN 0.737 nan 8.190 nan 0.000 0.505 301 I N 3.949 124.520 120.570 0.001 0.000 2.287 301 I HA 0.124 4.294 4.170 0.000 0.000 0.290 301 I C 0.863 176.974 176.117 -0.009 0.000 1.069 301 I CA -0.043 61.255 61.300 -0.004 0.000 1.237 301 I CB 1.213 39.210 38.000 -0.004 0.000 1.418 301 I HN 0.795 nan 8.210 nan 0.000 0.481 302 S N 4.713 120.407 115.700 -0.010 0.000 3.988 302 S HA -0.043 4.427 4.470 0.000 0.000 0.180 302 S C 1.386 175.977 174.600 -0.015 0.000 1.242 302 S CA -0.341 57.851 58.200 -0.013 0.000 0.947 302 S CB -0.218 62.975 63.200 -0.011 0.000 1.519 302 S HN 0.700 nan 8.310 nan 0.000 0.439 303 E N 2.060 122.249 120.200 -0.017 0.000 2.253 303 E HA -0.282 4.068 4.350 0.000 0.000 0.202 303 E C 0.997 177.586 176.600 -0.019 0.000 1.014 303 E CA 1.822 58.211 56.400 -0.018 0.000 0.823 303 E CB -0.052 29.635 29.700 -0.021 0.000 0.736 303 E HN 0.933 nan 8.360 nan 0.000 0.478 304 E N -0.857 119.331 120.200 -0.021 0.000 2.340 304 E HA 0.052 4.402 4.350 0.000 0.000 0.194 304 E C 0.810 177.400 176.600 -0.016 0.000 0.996 304 E CA 0.009 56.397 56.400 -0.020 0.000 0.869 304 E CB 0.342 30.026 29.700 -0.026 0.000 0.835 304 E HN 0.159 nan 8.360 nan 0.000 0.493 305 I N -0.512 120.049 120.570 -0.015 0.000 4.701 305 I HA 0.174 4.344 4.170 0.000 0.000 0.198 305 I C 1.475 177.586 176.117 -0.010 0.000 1.312 305 I CA -0.453 60.840 61.300 -0.012 0.000 1.480 305 I CB -0.517 37.476 38.000 -0.011 0.000 1.461 305 I HN -0.146 nan 8.210 nan 0.000 0.513 306 G N 1.273 110.067 108.800 -0.009 0.000 3.263 306 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 306 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 306 G C -0.192 174.703 174.900 -0.009 0.000 0.982 306 G CA 0.249 45.344 45.100 -0.009 0.000 1.897 306 G HN 0.250 nan 8.290 nan 0.000 0.624 307 M N -0.808 118.786 119.600 -0.010 0.000 2.682 307 M HA 0.416 4.896 4.480 0.000 0.000 0.272 307 M C -1.053 175.240 176.300 -0.012 0.000 1.232 307 M CA -0.652 54.642 55.300 -0.011 0.000 0.849 307 M CB 2.482 35.076 32.600 -0.010 0.000 1.695 307 M HN 0.223 nan 8.290 nan 0.000 0.481 308 E N -0.109 120.084 120.200 -0.012 0.000 2.433 308 E HA 0.502 4.852 4.350 0.000 0.000 0.264 308 E C -0.688 175.904 176.600 -0.012 0.000 0.960 308 E CA -0.940 55.452 56.400 -0.012 0.000 0.866 308 E CB 1.290 30.983 29.700 -0.012 0.000 1.615 308 E HN 0.300 nan 8.360 nan 0.000 0.442 309 L N 0.980 122.195 121.223 -0.012 0.000 1.845 309 L HA -0.175 4.165 4.340 0.000 0.000 0.239 309 L C 1.899 178.761 176.870 -0.013 0.000 1.068 309 L CA 1.562 56.395 54.840 -0.012 0.000 1.094 309 L CB -0.924 41.128 42.059 -0.012 0.000 0.996 309 L HN 0.560 nan 8.230 nan 0.000 0.528 310 E N -0.054 120.137 120.200 -0.014 0.000 2.197 310 E HA -0.234 4.116 4.350 0.000 0.000 0.205 310 E C 0.901 177.490 176.600 -0.019 0.000 1.029 310 E CA 1.017 57.407 56.400 -0.017 0.000 0.828 310 E CB -0.572 29.118 29.700 -0.017 0.000 0.737 310 E HN 0.118 nan 8.360 nan 0.000 0.464 311 K N 1.263 121.653 120.400 -0.017 0.000 1.895 311 K HA 0.098 4.418 4.320 0.000 0.000 0.229 311 K C -1.047 175.542 176.600 -0.018 0.000 1.161 311 K CA 0.847 57.123 56.287 -0.017 0.000 1.288 311 K CB -1.210 31.282 32.500 -0.014 0.000 0.962 311 K HN 0.184 nan 8.250 nan 0.000 0.326 312 A N 2.549 125.355 122.820 -0.023 0.000 2.272 312 A HA 0.175 4.495 4.320 0.000 0.000 0.286 312 A C -0.498 177.062 177.584 -0.039 0.000 0.977 312 A CA -0.801 51.220 52.037 -0.027 0.000 0.822 312 A CB 0.092 19.078 19.000 -0.023 0.000 0.955 312 A HN 0.373 nan 8.150 nan 0.000 0.349 313 T N 3.284 117.811 114.554 -0.045 0.000 2.904 313 T HA 0.427 4.777 4.350 0.000 0.000 0.290 313 T C 1.988 176.630 174.700 -0.097 0.000 1.018 313 T CA 0.220 62.282 62.100 -0.064 0.000 1.075 313 T CB 0.481 69.315 68.868 -0.056 0.000 0.986 313 T HN 1.505 nan 8.240 nan 0.000 0.523 314 L N 1.442 122.580 121.223 -0.142 0.000 2.189 314 L HA -0.126 4.214 4.340 0.000 0.000 0.214 314 L C 2.032 178.742 176.870 -0.267 0.000 1.097 314 L CA 1.517 56.207 54.840 -0.251 0.000 0.764 314 L CB -1.620 40.244 42.059 -0.325 0.000 0.900 314 L HN 0.668 nan 8.230 nan 0.000 0.436 315 E N -0.238 119.865 120.200 -0.161 0.000 2.204 315 E HA -0.183 4.167 4.350 0.000 0.000 0.194 315 E C 1.594 178.164 176.600 -0.050 0.000 0.989 315 E CA 1.260 57.602 56.400 -0.098 0.000 0.824 315 E CB -1.008 28.658 29.700 -0.055 0.000 0.756 315 E HN 0.550 nan 8.360 nan 0.000 0.477 316 D N 1.146 121.517 120.400 -0.049 0.000 2.149 316 D HA -0.098 4.542 4.640 0.000 0.000 0.198 316 D C 0.784 177.085 176.300 0.001 0.000 0.990 316 D CA 0.624 54.613 54.000 -0.019 0.000 0.839 316 D CB -0.214 40.572 40.800 -0.022 0.000 0.948 316 D HN 0.250 nan 8.370 nan 0.000 0.460 317 L N 0.618 121.835 121.223 -0.011 0.000 2.517 317 L HA 0.050 4.390 4.340 0.000 0.000 0.294 317 L C 1.370 178.306 176.870 0.110 0.000 1.264 317 L CA 0.109 54.978 54.840 0.049 0.000 0.839 317 L CB 0.078 42.160 42.059 0.038 0.000 1.098 317 L HN -0.057 nan 8.230 nan 0.000 0.525 318 G N 0.552 109.430 108.800 0.131 0.000 2.461 318 G HA2 0.597 4.557 3.960 0.000 0.000 0.329 318 G HA3 0.597 4.557 3.960 0.000 0.000 0.329 318 G C -1.081 173.912 174.900 0.155 0.000 1.170 318 G CA -0.401 44.770 45.100 0.117 0.000 0.935 318 G HN 0.507 nan 8.290 nan 0.000 0.492 319 Q N -1.154 118.703 119.800 0.095 0.000 2.387 319 Q HA 0.790 5.130 4.340 0.000 0.000 0.273 319 Q C -0.325 175.661 176.000 -0.024 0.000 1.089 319 Q CA -0.400 55.415 55.803 0.020 0.000 0.824 319 Q CB 2.439 31.180 28.738 0.004 0.000 1.367 319 Q HN 0.947 nan 8.270 nan 0.000 0.443 320 A N 0.613 123.389 122.820 -0.073 0.000 2.606 320 A HA 0.465 4.785 4.320 0.000 0.000 0.293 320 A C -0.207 177.326 177.584 -0.085 0.000 1.082 320 A CA -0.710 51.289 52.037 -0.063 0.000 0.685 320 A CB 1.128 20.098 19.000 -0.050 0.000 1.284 320 A HN 0.630 nan 8.150 nan 0.000 0.408 321 K N -0.132 120.229 120.400 -0.066 0.000 2.001 321 K HA -0.120 4.200 4.320 0.000 0.000 0.214 321 K C 1.122 177.678 176.600 -0.073 0.000 1.050 321 K CA 2.099 58.347 56.287 -0.066 0.000 0.934 321 K CB 0.049 32.519 32.500 -0.050 0.000 0.718 321 K HN 0.637 nan 8.250 nan 0.000 0.443 322 R N -1.151 119.311 120.500 -0.065 0.000 2.921 322 R HA 0.247 4.587 4.340 0.000 0.000 0.268 322 R C -1.910 174.355 176.300 -0.058 0.000 1.008 322 R CA -0.493 55.571 56.100 -0.061 0.000 0.876 322 R CB 1.171 31.441 30.300 -0.051 0.000 1.395 322 R HN 0.011 nan 8.270 nan 0.000 0.443 323 V N -1.600 118.283 119.914 -0.052 0.000 3.181 323 V HA 0.842 4.962 4.120 0.000 0.000 0.308 323 V C -1.496 174.565 176.094 -0.056 0.000 1.214 323 V CA -0.711 61.553 62.300 -0.060 0.000 1.053 323 V CB 2.191 33.982 31.823 -0.053 0.000 1.069 323 V HN 0.417 nan 8.190 nan 0.000 0.441 324 V N 2.677 122.548 119.914 -0.073 0.000 2.532 324 V HA 0.637 4.757 4.120 0.000 0.000 0.294 324 V C -1.070 174.967 176.094 -0.095 0.000 1.036 324 V CA -0.000 62.256 62.300 -0.073 0.000 0.876 324 V CB 1.222 33.003 31.823 -0.070 0.000 1.012 324 V HN 0.809 nan 8.190 nan 0.000 0.432 325 I N 5.364 125.872 120.570 -0.104 0.000 2.785 325 I HA 0.651 4.821 4.170 0.000 0.000 0.302 325 I C 0.151 176.089 176.117 -0.297 0.000 1.069 325 I CA -0.270 60.935 61.300 -0.158 0.000 1.045 325 I CB 2.223 40.159 38.000 -0.107 0.000 1.236 325 I HN 0.735 nan 8.210 nan 0.000 0.429 326 N N 2.773 121.254 118.700 -0.365 0.000 3.427 326 N HA 0.360 5.100 4.740 0.000 0.000 0.364 326 N C -0.113 174.998 175.510 -0.664 0.000 1.538 326 N CA -0.610 52.155 53.050 -0.476 0.000 0.662 326 N CB 0.532 38.887 38.487 -0.220 0.000 1.881 326 N HN 0.230 nan 8.380 nan 0.000 0.634 327 K N -0.391 119.805 120.400 -0.340 0.000 2.417 327 K HA 0.289 4.609 4.320 0.000 0.000 0.196 327 K C -0.597 176.008 176.600 0.008 0.000 1.023 327 K CA 0.355 56.599 56.287 -0.072 0.000 1.122 327 K CB 0.194 32.752 32.500 0.098 0.000 0.850 327 K HN 0.403 nan 8.250 nan 0.000 0.521 328 D N -1.025 119.356 120.400 -0.032 0.000 2.475 328 D HA 0.059 4.699 4.640 0.000 0.000 0.306 328 D C -0.551 175.777 176.300 0.047 0.000 1.304 328 D CA 0.193 54.208 54.000 0.025 0.000 0.862 328 D CB 1.237 42.049 40.800 0.021 0.000 1.306 328 D HN -0.088 nan 8.370 nan 0.000 0.494 329 T N 0.244 114.806 114.554 0.014 0.000 3.097 329 T HA 0.420 4.770 4.350 0.000 0.000 0.332 329 T C -0.661 174.025 174.700 -0.023 0.000 1.269 329 T CA -0.311 61.813 62.100 0.040 0.000 1.076 329 T CB 2.770 71.640 68.868 0.004 0.000 1.209 329 T HN -0.301 nan 8.240 nan 0.000 0.474 330 T N 2.245 116.764 114.554 -0.058 0.000 2.924 330 T HA 0.853 5.203 4.350 0.000 0.000 0.291 330 T C -0.759 173.733 174.700 -0.345 0.000 1.045 330 T CA -0.659 61.321 62.100 -0.200 0.000 1.015 330 T CB 1.811 70.554 68.868 -0.209 0.000 1.103 330 T HN 0.649 nan 8.240 nan 0.000 0.496 331 T N 1.752 116.147 114.554 -0.265 0.000 3.097 331 T HA 0.439 4.789 4.350 0.000 0.000 0.332 331 T C -0.833 173.763 174.700 -0.173 0.000 1.269 331 T CA -0.574 61.384 62.100 -0.236 0.000 1.076 331 T CB 0.883 69.659 68.868 -0.153 0.000 1.209 331 T HN 0.455 nan 8.240 nan 0.000 0.474 332 I N 3.637 124.109 120.570 -0.163 0.000 2.312 332 I HA 0.311 4.481 4.170 0.000 0.000 0.290 332 I C 1.490 177.558 176.117 -0.081 0.000 1.008 332 I CA -0.643 60.591 61.300 -0.110 0.000 1.226 332 I CB 1.122 39.064 38.000 -0.097 0.000 1.371 332 I HN 0.712 nan 8.210 nan 0.000 0.468 333 I N 3.679 124.208 120.570 -0.068 0.000 2.118 333 I HA -0.197 3.973 4.170 0.000 0.000 0.241 333 I C 0.414 176.503 176.117 -0.047 0.000 1.070 333 I CA 1.641 62.909 61.300 -0.055 0.000 1.327 333 I CB -0.060 37.910 38.000 -0.050 0.000 1.034 333 I HN 0.662 nan 8.210 nan 0.000 0.405 334 D N -0.337 120.036 120.400 -0.046 0.000 2.414 334 D HA 0.177 4.817 4.640 0.000 0.000 0.187 334 D C -0.604 175.676 176.300 -0.033 0.000 1.255 334 D CA -0.107 53.871 54.000 -0.036 0.000 0.825 334 D CB 0.823 41.605 40.800 -0.031 0.000 1.912 334 D HN 0.111 nan 8.370 nan 0.000 0.530 335 G N 2.254 111.039 108.800 -0.025 0.000 2.546 335 G HA2 0.420 4.380 3.960 0.000 0.000 0.320 335 G HA3 0.420 4.380 3.960 0.000 0.000 0.320 335 G C 0.470 175.366 174.900 -0.007 0.000 0.984 335 G CA -0.436 44.655 45.100 -0.015 0.000 1.183 335 G HN 0.402 nan 8.290 nan 0.000 0.443 336 V N 2.386 122.295 119.914 -0.009 0.000 2.568 336 V HA 0.226 4.346 4.120 0.000 0.000 0.270 336 V C 1.198 177.296 176.094 0.007 0.000 0.963 336 V CA 0.955 63.254 62.300 -0.002 0.000 1.161 336 V CB -0.485 31.336 31.823 -0.002 0.000 0.969 336 V HN 0.752 nan 8.190 nan 0.000 0.464 337 G N 3.803 112.607 108.800 0.005 0.000 2.760 337 G HA2 0.496 4.456 3.960 0.000 0.000 0.285 337 G HA3 0.496 4.456 3.960 0.000 0.000 0.285 337 G C -0.482 174.422 174.900 0.007 0.000 1.496 337 G CA -0.646 44.459 45.100 0.009 0.000 1.026 337 G HN 0.654 nan 8.290 nan 0.000 0.536 338 E N 1.245 121.450 120.200 0.008 0.000 2.739 338 E HA -0.120 4.230 4.350 0.000 0.000 0.278 338 E C 0.506 177.109 176.600 0.005 0.000 0.978 338 E CA 0.453 56.856 56.400 0.006 0.000 0.978 338 E CB 1.053 30.758 29.700 0.007 0.000 0.982 338 E HN 0.503 nan 8.360 nan 0.000 0.469 339 E N 1.413 121.616 120.200 0.004 0.000 2.274 339 E HA -0.126 4.224 4.350 0.000 0.000 0.194 339 E C 1.729 178.332 176.600 0.005 0.000 0.996 339 E CA 1.039 57.441 56.400 0.004 0.000 0.840 339 E CB -0.176 29.525 29.700 0.003 0.000 0.772 339 E HN 0.579 nan 8.360 nan 0.000 0.491 340 A N 1.099 123.922 122.820 0.005 0.000 1.908 340 A HA -0.159 4.161 4.320 0.000 0.000 0.218 340 A C 2.339 179.927 177.584 0.006 0.000 1.181 340 A CA 2.088 54.128 52.037 0.005 0.000 0.627 340 A CB -0.781 18.222 19.000 0.005 0.000 0.818 340 A HN 0.306 nan 8.150 nan 0.000 0.445 341 A N -0.107 122.717 122.820 0.007 0.000 1.854 341 A HA 0.040 4.360 4.320 0.000 0.000 0.214 341 A C 2.086 179.675 177.584 0.008 0.000 1.192 341 A CA 1.219 53.261 52.037 0.008 0.000 0.611 341 A CB -0.620 18.386 19.000 0.010 0.000 0.832 341 A HN 0.476 nan 8.150 nan 0.000 0.442 342 I N -0.507 120.068 120.570 0.007 0.000 2.043 342 I HA -0.374 3.796 4.170 0.000 0.000 0.231 342 I C 2.696 178.817 176.117 0.007 0.000 1.024 342 I CA 1.983 63.288 61.300 0.007 0.000 1.309 342 I CB -0.756 37.247 38.000 0.005 0.000 1.030 342 I HN 0.278 nan 8.210 nan 0.000 0.389 343 Q N 1.026 120.830 119.800 0.006 0.000 2.248 343 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 343 Q C 2.103 178.107 176.000 0.006 0.000 0.984 343 Q CA 1.701 57.507 55.803 0.006 0.000 0.875 343 Q CB -0.981 27.760 28.738 0.005 0.000 0.910 343 Q HN 0.690 nan 8.270 nan 0.000 0.433 344 G N 0.348 109.152 108.800 0.007 0.000 2.453 344 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 344 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 344 G C 1.362 176.266 174.900 0.008 0.000 1.201 344 G CA 0.345 45.450 45.100 0.007 0.000 0.784 344 G HN 0.155 nan 8.290 nan 0.000 0.545 345 R N 0.145 120.650 120.500 0.009 0.000 2.303 345 R HA 0.001 4.341 4.340 0.000 0.000 0.225 345 R C 2.362 178.668 176.300 0.010 0.000 1.114 345 R CA 0.527 56.633 56.100 0.010 0.000 1.007 345 R CB -0.448 29.860 30.300 0.012 0.000 0.861 345 R HN 0.419 nan 8.270 nan 0.000 0.471 346 V N -0.401 119.518 119.914 0.009 0.000 2.492 346 V HA 0.011 4.131 4.120 0.000 0.000 0.241 346 V C 2.408 178.507 176.094 0.008 0.000 1.041 346 V CA 1.240 63.545 62.300 0.009 0.000 1.057 346 V CB -0.674 31.154 31.823 0.008 0.000 0.711 346 V HN 0.207 nan 8.190 nan 0.000 0.468 347 A N 1.443 124.267 122.820 0.007 0.000 1.917 347 A HA -0.322 3.998 4.320 0.000 0.000 0.219 347 A C 2.093 179.681 177.584 0.007 0.000 1.182 347 A CA 2.438 54.479 52.037 0.007 0.000 0.633 347 A CB -0.606 18.398 19.000 0.006 0.000 0.819 347 A HN 0.753 nan 8.150 nan 0.000 0.448 348 Q N -0.074 119.730 119.800 0.007 0.000 2.488 348 Q HA 0.138 4.478 4.340 0.000 0.000 0.211 348 Q C 1.227 177.232 176.000 0.008 0.000 0.967 348 Q CA 1.373 57.180 55.803 0.007 0.000 0.926 348 Q CB -0.710 28.032 28.738 0.007 0.000 0.992 348 Q HN 0.687 nan 8.270 nan 0.000 0.506 349 I N -0.286 120.290 120.570 0.009 0.000 3.419 349 I HA 0.011 4.181 4.170 0.000 0.000 0.286 349 I C 1.630 177.753 176.117 0.009 0.000 1.268 349 I CA -0.144 61.162 61.300 0.010 0.000 1.414 349 I CB -0.035 37.971 38.000 0.011 0.000 1.074 349 I HN 0.129 nan 8.210 nan 0.000 0.457 350 R N 0.799 121.304 120.500 0.009 0.000 2.120 350 R HA -0.191 4.149 4.340 0.000 0.000 0.234 350 R C 2.105 178.411 176.300 0.009 0.000 1.123 350 R CA 1.163 57.268 56.100 0.009 0.000 0.975 350 R CB -0.523 29.782 30.300 0.008 0.000 0.866 350 R HN 0.346 nan 8.270 nan 0.000 0.446 351 Q N 1.139 120.944 119.800 0.009 0.000 2.212 351 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 351 Q C 1.806 177.812 176.000 0.009 0.000 0.950 351 Q CA 1.402 57.210 55.803 0.009 0.000 0.863 351 Q CB 0.060 28.802 28.738 0.007 0.000 0.944 351 Q HN 0.385 nan 8.270 nan 0.000 0.465 352 Q N -0.009 119.796 119.800 0.009 0.000 2.050 352 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 352 Q C 1.979 177.986 176.000 0.011 0.000 0.980 352 Q CA 1.586 57.394 55.803 0.009 0.000 0.840 352 Q CB -0.202 28.541 28.738 0.009 0.000 0.898 352 Q HN 0.400 nan 8.270 nan 0.000 0.424 353 I N 1.595 122.172 120.570 0.012 0.000 2.139 353 I HA -0.294 3.876 4.170 0.000 0.000 0.211 353 I C 1.125 177.252 176.117 0.016 0.000 1.000 353 I CA 1.234 62.542 61.300 0.014 0.000 1.327 353 I CB -0.671 37.337 38.000 0.012 0.000 1.052 353 I HN 0.351 nan 8.210 nan 0.000 0.385 354 E N 2.522 122.731 120.200 0.014 0.000 2.030 354 E HA -0.049 4.301 4.350 0.000 0.000 0.267 354 E C -0.288 176.321 176.600 0.016 0.000 1.172 354 E CA 0.120 56.529 56.400 0.015 0.000 1.080 354 E CB -0.336 29.372 29.700 0.014 0.000 1.080 354 E HN 0.244 nan 8.360 nan 0.000 0.446 355 E N 1.647 121.857 120.200 0.018 0.000 2.195 355 E HA 0.393 4.743 4.350 0.000 0.000 0.271 355 E C -0.200 176.413 176.600 0.021 0.000 0.923 355 E CA -0.727 55.683 56.400 0.017 0.000 0.790 355 E CB 1.478 31.188 29.700 0.016 0.000 1.155 355 E HN 0.361 nan 8.360 nan 0.000 0.402 356 A N 3.280 126.111 122.820 0.019 0.000 2.236 356 A HA 0.066 4.386 4.320 0.000 0.000 0.214 356 A C 0.840 178.438 177.584 0.024 0.000 1.287 356 A CA 0.859 52.909 52.037 0.021 0.000 0.909 356 A CB -0.539 18.472 19.000 0.017 0.000 0.839 356 A HN 0.622 nan 8.150 nan 0.000 0.486 357 T N -2.147 112.423 114.554 0.027 0.000 3.056 357 T HA 0.105 4.455 4.350 0.000 0.000 0.241 357 T C 1.499 176.228 174.700 0.048 0.000 1.006 357 T CA 0.890 63.011 62.100 0.036 0.000 1.115 357 T CB 0.081 68.968 68.868 0.031 0.000 0.939 357 T HN 0.735 nan 8.240 nan 0.000 0.462 358 S N 1.039 116.767 115.700 0.046 0.000 4.158 358 S HA -0.285 4.185 4.470 0.000 0.000 0.535 358 S C 0.129 174.771 174.600 0.070 0.000 1.843 358 S CA 1.857 60.088 58.200 0.051 0.000 4.225 358 S CB -1.874 61.353 63.200 0.046 0.000 0.460 358 S HN 0.637 nan 8.310 nan 0.000 0.454 359 D N 0.804 121.249 120.400 0.075 0.000 2.346 359 D HA 0.275 4.915 4.640 0.000 0.000 0.260 359 D C 0.776 177.188 176.300 0.186 0.000 1.252 359 D CA 0.806 54.861 54.000 0.091 0.000 0.895 359 D CB 0.266 41.099 40.800 0.055 0.000 1.097 359 D HN 0.609 nan 8.370 nan 0.000 0.489 360 Y N 2.709 123.015 120.300 0.009 0.000 3.292 360 Y HA -0.349 4.201 4.550 0.000 0.000 0.425 360 Y C 1.050 176.954 175.900 0.006 0.000 1.369 360 Y CA 1.588 59.691 58.100 0.005 0.000 2.058 360 Y CB -1.615 36.844 38.460 -0.002 0.000 0.895 360 Y HN 0.575 nan 8.280 nan 0.000 0.449 361 D N 0.033 120.516 120.400 0.138 0.000 2.096 361 D HA -0.019 4.621 4.640 0.000 0.000 0.207 361 D C 1.898 178.226 176.300 0.047 0.000 0.976 361 D CA 1.950 55.973 54.000 0.038 0.000 0.875 361 D CB -0.261 40.557 40.800 0.030 0.000 1.009 361 D HN 0.417 nan 8.370 nan 0.000 0.449 362 R N 0.299 120.830 120.500 0.052 0.000 2.417 362 R HA -0.107 4.233 4.340 0.000 0.000 0.220 362 R C 1.771 178.100 176.300 0.048 0.000 1.128 362 R CA 0.850 56.975 56.100 0.042 0.000 1.048 362 R CB -0.213 30.111 30.300 0.039 0.000 0.835 362 R HN 0.525 nan 8.270 nan 0.000 0.483 363 E N 0.942 121.187 120.200 0.075 0.000 2.033 363 E HA -0.075 4.275 4.350 0.000 0.000 0.194 363 E C 1.580 178.221 176.600 0.069 0.000 0.960 363 E CA 0.562 57.011 56.400 0.081 0.000 0.842 363 E CB -0.032 29.749 29.700 0.136 0.000 0.816 363 E HN 0.169 nan 8.360 nan 0.000 0.468 364 K N 1.157 121.607 120.400 0.083 0.000 2.281 364 K HA -0.100 4.220 4.320 0.000 0.000 0.203 364 K C 2.196 178.817 176.600 0.034 0.000 1.046 364 K CA 0.576 56.897 56.287 0.056 0.000 0.938 364 K CB -0.104 32.416 32.500 0.034 0.000 0.737 364 K HN 0.126 nan 8.250 nan 0.000 0.458 365 L N 0.852 122.092 121.223 0.028 0.000 1.950 365 L HA -0.262 4.078 4.340 0.000 0.000 0.210 365 L C 2.156 179.041 176.870 0.024 0.000 1.079 365 L CA 1.516 56.368 54.840 0.020 0.000 0.754 365 L CB -0.201 41.868 42.059 0.018 0.000 0.889 365 L HN 0.093 nan 8.230 nan 0.000 0.433 366 Q N 0.172 119.986 119.800 0.024 0.000 2.268 366 Q HA -0.292 4.048 4.340 0.000 0.000 0.210 366 Q C 1.796 177.808 176.000 0.021 0.000 0.988 366 Q CA 1.927 57.742 55.803 0.020 0.000 0.883 366 Q CB -0.276 28.471 28.738 0.016 0.000 0.911 366 Q HN 0.560 nan 8.270 nan 0.000 0.430 367 E N 0.110 120.327 120.200 0.028 0.000 2.005 367 E HA -0.283 4.067 4.350 0.000 0.000 0.198 367 E C 2.024 178.643 176.600 0.032 0.000 1.010 367 E CA 1.243 57.662 56.400 0.031 0.000 0.825 367 E CB -0.154 29.571 29.700 0.042 0.000 0.769 367 E HN 0.266 nan 8.360 nan 0.000 0.456 368 R N 0.254 120.776 120.500 0.036 0.000 2.113 368 R HA -0.199 4.141 4.340 0.000 0.000 0.244 368 R C 2.362 178.679 176.300 0.027 0.000 1.142 368 R CA 1.979 58.101 56.100 0.038 0.000 0.953 368 R CB -0.534 29.788 30.300 0.037 0.000 0.860 368 R HN 0.200 nan 8.270 nan 0.000 0.438 369 V N 1.172 121.099 119.914 0.022 0.000 2.277 369 V HA -0.345 3.775 4.120 0.000 0.000 0.253 369 V C 2.572 178.674 176.094 0.014 0.000 1.067 369 V CA 2.229 64.539 62.300 0.017 0.000 1.047 369 V CB -1.047 30.784 31.823 0.014 0.000 0.649 369 V HN 0.609 nan 8.190 nan 0.000 0.447 370 A N -0.764 122.064 122.820 0.014 0.000 1.972 370 A HA -0.206 4.114 4.320 0.000 0.000 0.219 370 A C 2.280 179.869 177.584 0.009 0.000 1.169 370 A CA 1.861 53.904 52.037 0.010 0.000 0.635 370 A CB -0.390 18.616 19.000 0.009 0.000 0.810 370 A HN 0.593 nan 8.150 nan 0.000 0.446 371 K N -0.534 119.875 120.400 0.015 0.000 2.305 371 K HA 0.196 4.516 4.320 0.000 0.000 0.199 371 K C 0.884 177.490 176.600 0.009 0.000 1.047 371 K CA 0.407 56.701 56.287 0.012 0.000 0.976 371 K CB -0.092 32.422 32.500 0.024 0.000 0.765 371 K HN 0.432 nan 8.250 nan 0.000 0.474 372 L N -0.054 121.176 121.223 0.013 0.000 2.660 372 L HA 0.103 4.443 4.340 0.000 0.000 0.238 372 L C 1.071 177.944 176.870 0.006 0.000 1.161 372 L CA 0.053 54.900 54.840 0.011 0.000 0.937 372 L CB -0.023 42.045 42.059 0.015 0.000 1.122 372 L HN 0.176 nan 8.230 nan 0.000 0.435 373 A N -1.415 121.407 122.820 0.003 0.000 3.416 373 A HA 0.178 4.498 4.320 0.000 0.000 0.198 373 A C 1.136 178.720 177.584 -0.001 0.000 1.377 373 A CA 0.262 52.300 52.037 0.000 0.000 1.281 373 A CB -1.076 17.925 19.000 0.002 0.000 0.987 373 A HN 0.266 nan 8.150 nan 0.000 0.424 374 G N -0.096 108.704 108.800 0.000 0.000 2.679 374 G HA2 0.540 4.500 3.960 0.000 0.000 0.202 374 G HA3 0.540 4.500 3.960 0.000 0.000 0.202 374 G C 0.538 175.436 174.900 -0.003 0.000 1.566 374 G CA 0.382 45.482 45.100 -0.001 0.000 1.074 374 G HN 1.619 nan 8.290 nan 0.000 0.564 375 G N -2.685 106.113 108.800 -0.003 0.000 2.642 375 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 375 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 375 G C -1.846 173.053 174.900 -0.002 0.000 1.341 375 G CA -0.340 44.758 45.100 -0.004 0.000 0.916 375 G HN 0.677 nan 8.290 nan 0.000 0.474 376 V N 0.009 119.922 119.914 -0.002 0.000 2.555 376 V HA 0.841 4.961 4.120 0.000 0.000 0.302 376 V C 0.224 176.317 176.094 -0.000 0.000 1.038 376 V CA -0.404 61.897 62.300 0.002 0.000 0.887 376 V CB 1.370 33.198 31.823 0.007 0.000 0.991 376 V HN 1.276 nan 8.190 nan 0.000 0.434 377 A N 3.902 126.722 122.820 -0.000 0.000 2.469 377 A HA 0.982 5.302 4.320 0.000 0.000 0.299 377 A C -1.356 176.229 177.584 0.001 0.000 1.098 377 A CA -0.609 51.428 52.037 -0.001 0.000 0.737 377 A CB 2.185 21.183 19.000 -0.003 0.000 1.312 377 A HN 0.687 nan 8.150 nan 0.000 0.414 378 V N 1.445 121.360 119.914 0.002 0.000 2.971 378 V HA 0.522 4.642 4.120 0.000 0.000 0.309 378 V C -0.868 175.228 176.094 0.004 0.000 1.130 378 V CA -0.291 62.012 62.300 0.004 0.000 0.964 378 V CB 2.028 33.855 31.823 0.007 0.000 1.029 378 V HN 0.791 nan 8.190 nan 0.000 0.427 379 I N 2.854 123.428 120.570 0.006 0.000 2.509 379 I HA 0.515 4.685 4.170 0.000 0.000 0.293 379 I C -0.469 175.653 176.117 0.008 0.000 1.020 379 I CA -0.765 60.539 61.300 0.006 0.000 1.088 379 I CB 2.227 40.231 38.000 0.007 0.000 1.267 379 I HN 0.473 nan 8.210 nan 0.000 0.430 380 K N 5.030 125.434 120.400 0.006 0.000 2.274 380 K HA 0.547 4.867 4.320 0.000 0.000 0.262 380 K C -1.049 175.555 176.600 0.007 0.000 0.961 380 K CA -0.687 55.604 56.287 0.007 0.000 0.833 380 K CB 2.436 34.939 32.500 0.005 0.000 1.102 380 K HN 0.262 nan 8.250 nan 0.000 0.436 381 V N 2.188 122.107 119.914 0.008 0.000 2.498 381 V HA 0.289 4.409 4.120 0.000 0.000 0.279 381 V C 0.740 176.838 176.094 0.006 0.000 1.048 381 V CA -0.651 61.653 62.300 0.008 0.000 0.967 381 V CB 1.335 33.164 31.823 0.009 0.000 0.988 381 V HN 0.911 nan 8.190 nan 0.000 0.473 382 G N 2.889 111.691 108.800 0.004 0.000 2.356 382 G HA2 0.709 4.669 3.960 0.000 0.000 0.298 382 G HA3 0.709 4.669 3.960 0.000 0.000 0.298 382 G C -0.492 174.410 174.900 0.003 0.000 1.145 382 G CA 0.095 45.197 45.100 0.003 0.000 0.850 382 G HN 1.311 nan 8.290 nan 0.000 0.487 383 A N 0.626 123.447 122.820 0.003 0.000 2.565 383 A HA 0.722 5.042 4.320 0.000 0.000 0.298 383 A C 0.560 178.145 177.584 0.002 0.000 1.062 383 A CA 0.317 52.356 52.037 0.002 0.000 0.723 383 A CB 0.753 19.755 19.000 0.003 0.000 1.282 383 A HN 1.744 nan 8.150 nan 0.000 0.400 384 A N 1.109 123.930 122.820 0.001 0.000 1.872 384 A HA 0.335 4.655 4.320 0.000 0.000 0.214 384 A C 1.596 179.180 177.584 0.001 0.000 1.187 384 A CA 2.475 54.513 52.037 0.001 0.000 0.614 384 A CB -0.828 18.172 19.000 -0.000 0.000 0.826 384 A HN 1.967 nan 8.150 nan 0.000 0.442 385 T N -3.803 110.751 114.554 0.001 0.000 2.888 385 T HA 0.455 4.805 4.350 0.000 0.000 0.283 385 T C 0.736 175.438 174.700 0.002 0.000 1.013 385 T CA 0.233 62.334 62.100 0.001 0.000 0.938 385 T CB 1.428 70.296 68.868 -0.001 0.000 1.298 385 T HN 0.313 nan 8.240 nan 0.000 0.580 386 E N -0.653 119.549 120.200 0.003 0.000 2.201 386 E HA 0.001 4.351 4.350 0.000 0.000 0.193 386 E C 2.095 178.697 176.600 0.004 0.000 0.957 386 E CA 0.602 57.005 56.400 0.005 0.000 0.858 386 E CB 0.065 29.769 29.700 0.007 0.000 0.816 386 E HN 0.552 nan 8.360 nan 0.000 0.475 387 V N -0.527 119.387 119.914 0.001 0.000 2.867 387 V HA -0.142 3.978 4.120 0.000 0.000 0.260 387 V C 1.912 178.005 176.094 -0.002 0.000 1.099 387 V CA 2.037 64.336 62.300 -0.002 0.000 1.122 387 V CB -0.410 31.409 31.823 -0.006 0.000 0.708 387 V HN 0.251 nan 8.190 nan 0.000 0.490 388 E N 0.054 120.254 120.200 -0.001 0.000 2.065 388 E HA -0.120 4.230 4.350 0.000 0.000 0.191 388 E C 2.095 178.696 176.600 0.002 0.000 0.960 388 E CA 0.920 57.320 56.400 -0.000 0.000 0.824 388 E CB -0.174 29.526 29.700 -0.001 0.000 0.793 388 E HN 0.444 nan 8.360 nan 0.000 0.459 389 M N 1.580 121.182 119.600 0.003 0.000 2.192 389 M HA -0.220 4.260 4.480 0.000 0.000 0.256 389 M C 1.528 177.832 176.300 0.007 0.000 1.076 389 M CA 1.624 56.927 55.300 0.005 0.000 1.075 389 M CB -0.031 32.573 32.600 0.006 0.000 1.368 389 M HN -0.031 nan 8.290 nan 0.000 0.406 390 K N -0.475 119.929 120.400 0.006 0.000 1.974 390 K HA -0.178 4.142 4.320 0.000 0.000 0.211 390 K C 1.937 178.540 176.600 0.005 0.000 1.039 390 K CA 1.696 57.988 56.287 0.007 0.000 0.947 390 K CB -0.730 31.774 32.500 0.007 0.000 0.735 390 K HN 0.345 nan 8.250 nan 0.000 0.441 391 E N 1.910 122.111 120.200 0.002 0.000 2.068 391 E HA -0.288 4.062 4.350 0.000 0.000 0.207 391 E C 1.897 178.498 176.600 0.002 0.000 1.032 391 E CA 2.138 58.538 56.400 -0.000 0.000 0.839 391 E CB -0.191 29.507 29.700 -0.003 0.000 0.758 391 E HN 0.109 nan 8.360 nan 0.000 0.457 392 K N 0.822 121.224 120.400 0.003 0.000 1.980 392 K HA -0.240 4.080 4.320 0.000 0.000 0.223 392 K C 2.173 178.778 176.600 0.009 0.000 1.052 392 K CA 2.495 58.784 56.287 0.005 0.000 0.974 392 K CB -0.625 31.878 32.500 0.005 0.000 0.734 392 K HN 0.152 nan 8.250 nan 0.000 0.447 393 K N -0.433 119.973 120.400 0.010 0.000 2.173 393 K HA -0.240 4.080 4.320 0.000 0.000 0.207 393 K C 1.797 178.409 176.600 0.019 0.000 1.046 393 K CA 1.513 57.809 56.287 0.015 0.000 0.929 393 K CB -0.342 32.167 32.500 0.015 0.000 0.720 393 K HN 0.317 nan 8.250 nan 0.000 0.453 394 A N 1.535 124.362 122.820 0.012 0.000 1.829 394 A HA -0.203 4.117 4.320 0.000 0.000 0.216 394 A C 2.042 179.631 177.584 0.008 0.000 1.207 394 A CA 1.848 53.889 52.037 0.007 0.000 0.622 394 A CB -0.716 18.283 19.000 -0.002 0.000 0.846 394 A HN 0.378 nan 8.150 nan 0.000 0.447 395 R N -0.598 119.905 120.500 0.005 0.000 2.133 395 R HA -0.164 4.176 4.340 0.000 0.000 0.247 395 R C 1.981 178.295 176.300 0.022 0.000 1.151 395 R CA 1.604 57.708 56.100 0.007 0.000 0.971 395 R CB -0.952 29.351 30.300 0.004 0.000 0.866 395 R HN 0.430 nan 8.270 nan 0.000 0.447 396 V N 1.392 121.322 119.914 0.026 0.000 2.317 396 V HA -0.290 3.830 4.120 0.000 0.000 0.251 396 V C 2.104 178.237 176.094 0.065 0.000 1.065 396 V CA 2.097 64.418 62.300 0.036 0.000 1.049 396 V CB -0.535 31.305 31.823 0.030 0.000 0.651 396 V HN 0.403 nan 8.190 nan 0.000 0.450 397 E N -0.173 120.078 120.200 0.085 0.000 2.072 397 E HA -0.208 4.142 4.350 0.000 0.000 0.191 397 E C 2.011 178.769 176.600 0.263 0.000 0.985 397 E CA 1.281 57.791 56.400 0.183 0.000 0.801 397 E CB -0.280 29.534 29.700 0.190 0.000 0.750 397 E HN 0.600 nan 8.360 nan 0.000 0.452 398 D N 0.952 121.398 120.400 0.076 0.000 2.154 398 D HA -0.233 4.407 4.640 0.000 0.000 0.190 398 D C 1.880 178.245 176.300 0.107 0.000 1.003 398 D CA 1.763 55.773 54.000 0.018 0.000 0.849 398 D CB -0.412 40.380 40.800 -0.014 0.000 0.942 398 D HN 0.206 nan 8.370 nan 0.000 0.446 399 A N 0.908 123.779 122.820 0.085 0.000 1.902 399 A HA -0.136 4.184 4.320 0.000 0.000 0.217 399 A C 2.122 179.760 177.584 0.090 0.000 1.181 399 A CA 0.962 53.041 52.037 0.070 0.000 0.623 399 A CB -0.749 18.277 19.000 0.043 0.000 0.818 399 A HN 0.279 nan 8.150 nan 0.000 0.443 400 L N -0.415 120.874 121.223 0.110 0.000 2.043 400 L HA -0.240 4.100 4.340 0.000 0.000 0.212 400 L C 2.235 179.117 176.870 0.019 0.000 1.075 400 L CA 2.795 57.665 54.840 0.051 0.000 0.752 400 L CB -1.358 40.717 42.059 0.027 0.000 0.891 400 L HN 0.577 nan 8.230 nan 0.000 0.432 401 H N -0.329 118.746 119.070 0.009 0.000 2.307 401 H HA 0.065 4.621 4.556 -0.000 0.000 0.303 401 H C 2.253 177.588 175.328 0.012 0.000 1.073 401 H CA 1.395 57.451 56.048 0.012 0.000 1.338 401 H CB -0.526 29.244 29.762 0.013 0.000 1.389 401 H HN 0.422 nan 8.280 nan 0.000 0.503 402 A N 0.656 123.570 122.820 0.157 0.000 1.881 402 A HA -0.317 4.003 4.320 0.000 0.000 0.219 402 A C 2.568 180.184 177.584 0.054 0.000 1.215 402 A CA 3.318 55.404 52.037 0.082 0.000 0.648 402 A CB -1.535 17.499 19.000 0.058 0.000 0.832 402 A HN 0.663 nan 8.150 nan 0.000 0.455 403 T N -1.954 112.625 114.554 0.043 0.000 2.570 403 T HA -0.301 4.049 4.350 0.000 0.000 0.266 403 T C 1.937 176.647 174.700 0.017 0.000 1.071 403 T CA 1.602 63.716 62.100 0.023 0.000 1.172 403 T CB -0.598 68.279 68.868 0.014 0.000 0.864 403 T HN 0.452 nan 8.240 nan 0.000 0.421 404 R N 1.966 122.471 120.500 0.009 0.000 2.159 404 R HA -0.155 4.185 4.340 0.000 0.000 0.252 404 R C 2.893 179.203 176.300 0.016 0.000 1.144 404 R CA 1.970 58.070 56.100 -0.000 0.000 0.961 404 R CB -1.535 28.751 30.300 -0.024 0.000 0.877 404 R HN 0.689 nan 8.270 nan 0.000 0.444 405 A N 0.729 123.569 122.820 0.033 0.000 1.898 405 A HA 0.006 4.326 4.320 0.000 0.000 0.216 405 A C 2.430 180.027 177.584 0.022 0.000 1.181 405 A CA 1.701 53.758 52.037 0.033 0.000 0.620 405 A CB -0.556 18.472 19.000 0.047 0.000 0.819 405 A HN 0.389 nan 8.150 nan 0.000 0.442 406 A N -0.441 122.392 122.820 0.021 0.000 1.902 406 A HA 0.001 4.321 4.320 0.000 0.000 0.217 406 A C 2.230 179.821 177.584 0.011 0.000 1.181 406 A CA 1.787 53.833 52.037 0.014 0.000 0.623 406 A CB -0.957 18.052 19.000 0.014 0.000 0.818 406 A HN 0.362 nan 8.150 nan 0.000 0.443 407 V N 1.233 121.153 119.914 0.010 0.000 2.233 407 V HA -0.332 3.788 4.120 0.000 0.000 0.247 407 V C 2.632 178.731 176.094 0.007 0.000 1.050 407 V CA 2.499 64.803 62.300 0.007 0.000 1.010 407 V CB -1.035 30.791 31.823 0.005 0.000 0.637 407 V HN 0.921 nan 8.190 nan 0.000 0.444 408 E N 0.286 120.491 120.200 0.009 0.000 2.208 408 E HA -0.223 4.127 4.350 0.000 0.000 0.193 408 E C 1.799 178.404 176.600 0.008 0.000 0.988 408 E CA 1.580 57.986 56.400 0.009 0.000 0.828 408 E CB -0.096 29.610 29.700 0.011 0.000 0.763 408 E HN 0.717 nan 8.360 nan 0.000 0.478 409 E N 0.341 120.546 120.200 0.008 0.000 2.660 409 E HA 0.210 4.560 4.350 0.000 0.000 0.216 409 E C 0.219 176.822 176.600 0.004 0.000 0.986 409 E CA 0.277 56.680 56.400 0.006 0.000 1.037 409 E CB 0.645 30.348 29.700 0.005 0.000 1.041 409 E HN 0.373 nan 8.360 nan 0.000 0.480 410 G N 0.204 109.008 108.800 0.006 0.000 2.752 410 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 410 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 410 G C -0.164 174.739 174.900 0.006 0.000 1.367 410 G CA -0.275 44.828 45.100 0.006 0.000 0.879 410 G HN 0.709 nan 8.290 nan 0.000 0.563 411 V N -3.431 116.487 119.914 0.006 0.000 3.182 411 V HA 0.998 5.118 4.120 0.000 0.000 0.308 411 V C 0.539 176.637 176.094 0.006 0.000 1.240 411 V CA 0.162 62.465 62.300 0.006 0.000 1.063 411 V CB 1.188 33.015 31.823 0.007 0.000 1.076 411 V HN 2.567 nan 8.190 nan 0.000 0.446 412 V N -2.791 117.127 119.914 0.006 0.000 3.206 412 V HA 1.007 5.127 4.120 0.000 0.000 0.305 412 V C 0.216 176.315 176.094 0.009 0.000 1.257 412 V CA -0.697 61.608 62.300 0.008 0.000 1.057 412 V CB 1.298 33.125 31.823 0.007 0.000 1.075 412 V HN 2.282 nan 8.190 nan 0.000 0.443 413 A N 1.083 123.911 122.820 0.012 0.000 2.491 413 A HA 0.665 4.985 4.320 0.000 0.000 0.261 413 A C 0.943 178.531 177.584 0.008 0.000 1.101 413 A CA 0.620 52.664 52.037 0.012 0.000 0.772 413 A CB -0.527 18.485 19.000 0.021 0.000 1.043 413 A HN 2.050 nan 8.150 nan 0.000 0.501 414 G N 1.220 110.021 108.800 0.002 0.000 2.468 414 G HA2 0.477 4.437 3.960 0.000 0.000 0.264 414 G HA3 0.477 4.437 3.960 0.000 0.000 0.264 414 G C 1.237 176.136 174.900 -0.002 0.000 1.460 414 G CA 0.035 45.135 45.100 -0.001 0.000 1.060 414 G HN 2.248 nan 8.290 nan 0.000 0.543 415 G N -2.164 106.634 108.800 -0.004 0.000 2.166 415 G HA2 0.196 4.156 3.960 0.000 0.000 0.260 415 G HA3 0.196 4.156 3.960 0.000 0.000 0.260 415 G C 1.511 176.415 174.900 0.007 0.000 0.986 415 G CA 1.162 46.262 45.100 0.000 0.000 0.683 415 G HN 2.478 nan 8.290 nan 0.000 0.527 416 G N -2.212 106.591 108.800 0.006 0.000 2.225 416 G HA2 -0.094 3.866 3.960 0.000 0.000 0.267 416 G HA3 -0.094 3.866 3.960 0.000 0.000 0.267 416 G C 1.451 176.359 174.900 0.012 0.000 1.024 416 G CA 1.548 46.653 45.100 0.008 0.000 0.784 416 G HN 1.864 nan 8.290 nan 0.000 0.507 417 V N -0.177 119.746 119.914 0.014 0.000 2.346 417 V HA 0.247 4.367 4.120 0.000 0.000 0.244 417 V C 2.982 179.091 176.094 0.024 0.000 1.037 417 V CA 2.405 64.719 62.300 0.022 0.000 1.029 417 V CB -0.522 31.314 31.823 0.023 0.000 0.663 417 V HN 1.277 nan 8.190 nan 0.000 0.454 418 A N 0.291 123.123 122.820 0.019 0.000 1.870 418 A HA -0.291 4.029 4.320 0.000 0.000 0.219 418 A C 2.140 179.733 177.584 0.016 0.000 1.224 418 A CA 2.734 54.781 52.037 0.017 0.000 0.650 418 A CB -1.115 17.891 19.000 0.011 0.000 0.836 418 A HN 0.529 nan 8.150 nan 0.000 0.454 419 L N -0.760 120.469 121.223 0.011 0.000 1.971 419 L HA -0.175 4.165 4.340 0.000 0.000 0.215 419 L C 2.482 179.360 176.870 0.014 0.000 1.072 419 L CA 2.121 56.966 54.840 0.009 0.000 0.758 419 L CB -0.589 41.474 42.059 0.006 0.000 0.889 419 L HN 0.565 nan 8.230 nan 0.000 0.433 420 I N -1.415 119.165 120.570 0.017 0.000 2.399 420 I HA -0.370 3.800 4.170 0.000 0.000 0.254 420 I C 2.650 178.783 176.117 0.027 0.000 1.146 420 I CA 1.047 62.361 61.300 0.022 0.000 1.412 420 I CB -0.037 37.978 38.000 0.026 0.000 1.076 420 I HN 0.235 nan 8.210 nan 0.000 0.432 421 R N 0.554 121.072 120.500 0.030 0.000 2.056 421 R HA -0.118 4.222 4.340 0.000 0.000 0.227 421 R C 2.301 178.615 176.300 0.024 0.000 1.149 421 R CA 2.154 58.275 56.100 0.034 0.000 0.937 421 R CB -1.146 29.176 30.300 0.038 0.000 0.835 421 R HN 0.421 nan 8.270 nan 0.000 0.430 422 V N -0.114 119.811 119.914 0.018 0.000 2.660 422 V HA -0.150 3.970 4.120 0.000 0.000 0.257 422 V C 1.897 177.998 176.094 0.012 0.000 1.088 422 V CA 2.034 64.341 62.300 0.013 0.000 1.106 422 V CB -0.971 30.857 31.823 0.008 0.000 0.686 422 V HN 0.342 nan 8.190 nan 0.000 0.481 423 A N 1.617 124.445 122.820 0.013 0.000 1.877 423 A HA -0.151 4.169 4.320 0.000 0.000 0.216 423 A C 2.651 180.243 177.584 0.013 0.000 1.186 423 A CA 2.596 54.640 52.037 0.012 0.000 0.620 423 A CB -1.194 17.814 19.000 0.013 0.000 0.822 423 A HN 1.064 nan 8.150 nan 0.000 0.443 424 S N 0.192 115.902 115.700 0.017 0.000 2.383 424 S HA -0.206 4.264 4.470 0.000 0.000 0.229 424 S C 1.770 176.378 174.600 0.014 0.000 1.030 424 S CA 1.555 59.765 58.200 0.017 0.000 1.002 424 S CB -0.453 62.760 63.200 0.022 0.000 0.829 424 S HN 0.601 nan 8.310 nan 0.000 0.467 425 K N 0.921 121.329 120.400 0.014 0.000 2.209 425 K HA 0.100 4.420 4.320 0.000 0.000 0.204 425 K C 1.114 177.719 176.600 0.008 0.000 1.048 425 K CA 0.997 57.291 56.287 0.011 0.000 0.940 425 K CB -0.362 32.144 32.500 0.011 0.000 0.729 425 K HN 0.464 nan 8.250 nan 0.000 0.451 426 L N -0.065 121.163 121.223 0.008 0.000 2.791 426 L HA 0.231 4.571 4.340 0.000 0.000 0.239 426 L C 1.578 178.452 176.870 0.006 0.000 1.203 426 L CA -0.380 54.464 54.840 0.006 0.000 1.002 426 L CB 0.216 42.278 42.059 0.005 0.000 1.295 426 L HN 0.008 nan 8.230 nan 0.000 0.504 427 A N -0.249 122.576 122.820 0.007 0.000 2.186 427 A HA -0.154 4.166 4.320 0.000 0.000 0.219 427 A C 1.392 178.979 177.584 0.005 0.000 1.159 427 A CA 1.400 53.441 52.037 0.007 0.000 0.680 427 A CB -0.195 18.809 19.000 0.008 0.000 0.787 427 A HN 0.405 nan 8.150 nan 0.000 0.467 428 D N -1.255 119.148 120.400 0.005 0.000 2.469 428 D HA 0.167 4.807 4.640 0.000 0.000 0.215 428 D C -0.156 176.146 176.300 0.004 0.000 1.154 428 D CA -0.338 53.664 54.000 0.004 0.000 0.832 428 D CB 0.245 41.048 40.800 0.004 0.000 1.008 428 D HN 0.318 nan 8.370 nan 0.000 0.506 429 L N 2.086 123.311 121.223 0.004 0.000 2.455 429 L HA 0.165 4.505 4.340 0.000 0.000 0.272 429 L C 0.042 176.914 176.870 0.004 0.000 1.174 429 L CA 0.495 55.337 54.840 0.004 0.000 0.869 429 L CB 0.132 42.194 42.059 0.004 0.000 1.130 429 L HN -0.203 nan 8.230 nan 0.000 0.474 430 R N 3.130 123.632 120.500 0.004 0.000 2.836 430 R HA 0.766 5.106 4.340 0.000 0.000 0.269 430 R C -0.391 175.911 176.300 0.004 0.000 1.010 430 R CA -0.471 55.631 56.100 0.004 0.000 0.930 430 R CB 1.547 31.849 30.300 0.003 0.000 1.218 430 R HN 0.813 nan 8.270 nan 0.000 0.473 431 G N -0.494 108.309 108.800 0.004 0.000 3.013 431 G HA2 0.255 4.215 3.960 0.000 0.000 0.278 431 G HA3 0.255 4.215 3.960 0.000 0.000 0.278 431 G C 0.139 175.042 174.900 0.004 0.000 1.353 431 G CA -0.414 44.688 45.100 0.004 0.000 1.043 431 G HN 0.422 nan 8.290 nan 0.000 0.523 432 Q N -0.459 119.344 119.800 0.004 0.000 2.248 432 Q HA -0.106 4.234 4.340 0.000 0.000 0.208 432 Q C 0.851 176.854 176.000 0.004 0.000 0.984 432 Q CA 1.581 57.386 55.803 0.004 0.000 0.875 432 Q CB -0.098 28.643 28.738 0.004 0.000 0.910 432 Q HN 0.623 nan 8.270 nan 0.000 0.433 433 N N -1.785 116.917 118.700 0.004 0.000 3.204 433 N HA 0.010 4.750 4.740 0.000 0.000 0.285 433 N C 0.245 175.757 175.510 0.004 0.000 1.536 433 N CA -0.323 52.729 53.050 0.004 0.000 0.832 433 N CB 1.013 39.503 38.487 0.004 0.000 1.645 433 N HN -0.220 nan 8.380 nan 0.000 0.586 434 E N 0.472 120.674 120.200 0.004 0.000 2.028 434 E HA -0.106 4.244 4.350 0.000 0.000 0.191 434 E C 0.554 177.156 176.600 0.004 0.000 0.988 434 E CA 1.817 58.219 56.400 0.004 0.000 0.799 434 E CB -0.614 29.088 29.700 0.003 0.000 0.755 434 E HN 0.595 nan 8.360 nan 0.000 0.447 435 D N 0.429 120.831 120.400 0.004 0.000 2.154 435 D HA -0.237 4.403 4.640 0.000 0.000 0.190 435 D C 2.024 178.327 176.300 0.005 0.000 1.003 435 D CA 1.807 55.809 54.000 0.005 0.000 0.849 435 D CB -0.344 40.459 40.800 0.005 0.000 0.942 435 D HN 0.316 nan 8.370 nan 0.000 0.446 436 Q N -0.275 119.528 119.800 0.005 0.000 2.112 436 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 436 Q C 1.847 177.850 176.000 0.005 0.000 0.987 436 Q CA 1.160 56.966 55.803 0.005 0.000 0.858 436 Q CB -0.077 28.664 28.738 0.005 0.000 0.905 436 Q HN 0.355 nan 8.270 nan 0.000 0.420 437 N N -0.283 118.420 118.700 0.005 0.000 2.166 437 N HA -0.127 4.613 4.740 0.000 0.000 0.186 437 N C 1.867 177.380 175.510 0.005 0.000 1.019 437 N CA 1.119 54.171 53.050 0.004 0.000 0.856 437 N CB -0.284 38.205 38.487 0.004 0.000 0.993 437 N HN 0.077 nan 8.380 nan 0.000 0.426 438 V N 1.220 121.137 119.914 0.005 0.000 2.261 438 V HA -0.156 3.964 4.120 0.000 0.000 0.246 438 V C 2.578 178.675 176.094 0.005 0.000 1.047 438 V CA 2.065 64.367 62.300 0.005 0.000 1.015 438 V CB -1.371 30.455 31.823 0.004 0.000 0.642 438 V HN 0.321 nan 8.190 nan 0.000 0.446 439 G N 0.034 108.837 108.800 0.006 0.000 2.505 439 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 439 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 439 G C 1.534 176.438 174.900 0.006 0.000 1.145 439 G CA 1.451 46.555 45.100 0.006 0.000 0.761 439 G HN 0.493 nan 8.290 nan 0.000 0.571 440 I N -0.060 120.513 120.570 0.006 0.000 2.090 440 I HA -0.128 4.042 4.170 0.000 0.000 0.236 440 I C 2.789 178.909 176.117 0.005 0.000 1.064 440 I CA 1.375 62.678 61.300 0.005 0.000 1.324 440 I CB -0.286 37.717 38.000 0.005 0.000 1.044 440 I HN 0.017 nan 8.210 nan 0.000 0.399 441 K N 0.882 121.285 120.400 0.005 0.000 2.077 441 K HA -0.189 4.131 4.320 0.000 0.000 0.213 441 K C 1.894 178.497 176.600 0.005 0.000 1.051 441 K CA 1.408 57.698 56.287 0.005 0.000 0.929 441 K CB -0.934 31.569 32.500 0.005 0.000 0.715 441 K HN 0.134 nan 8.250 nan 0.000 0.451 442 V N 0.610 120.527 119.914 0.006 0.000 2.220 442 V HA -0.376 3.744 4.120 0.000 0.000 0.250 442 V C 2.238 178.335 176.094 0.006 0.000 1.056 442 V CA 2.367 64.670 62.300 0.006 0.000 1.016 442 V CB -1.075 30.752 31.823 0.006 0.000 0.639 442 V HN 0.487 nan 8.190 nan 0.000 0.446 443 A N -0.218 122.606 122.820 0.007 0.000 1.884 443 A HA -0.251 4.069 4.320 0.000 0.000 0.219 443 A C 2.196 179.783 177.584 0.006 0.000 1.197 443 A CA 2.499 54.540 52.037 0.007 0.000 0.637 443 A CB -0.784 18.220 19.000 0.006 0.000 0.827 443 A HN 0.538 nan 8.150 nan 0.000 0.450 444 L N -1.342 119.884 121.223 0.006 0.000 2.013 444 L HA -0.267 4.073 4.340 0.000 0.000 0.212 444 L C 2.818 179.692 176.870 0.007 0.000 1.073 444 L CA 2.089 56.933 54.840 0.006 0.000 0.753 444 L CB -0.640 41.423 42.059 0.007 0.000 0.890 444 L HN 0.447 nan 8.230 nan 0.000 0.432 445 R N 0.183 120.687 120.500 0.006 0.000 2.103 445 R HA -0.221 4.119 4.340 0.000 0.000 0.242 445 R C 2.298 178.602 176.300 0.006 0.000 1.142 445 R CA 1.643 57.746 56.100 0.006 0.000 0.960 445 R CB -0.290 30.014 30.300 0.005 0.000 0.858 445 R HN 0.416 nan 8.270 nan 0.000 0.439 446 A N 0.490 123.313 122.820 0.006 0.000 2.015 446 A HA -0.121 4.199 4.320 0.000 0.000 0.219 446 A C 1.992 179.579 177.584 0.006 0.000 1.163 446 A CA 1.236 53.277 52.037 0.006 0.000 0.646 446 A CB -0.343 18.662 19.000 0.007 0.000 0.806 446 A HN 0.348 nan 8.150 nan 0.000 0.448 447 M N -0.413 119.191 119.600 0.006 0.000 2.700 447 M HA -0.082 4.398 4.480 0.000 0.000 0.249 447 M C 1.068 177.373 176.300 0.007 0.000 1.082 447 M CA 0.906 56.210 55.300 0.006 0.000 1.077 447 M CB -0.347 32.257 32.600 0.006 0.000 1.477 447 M HN 0.431 nan 8.290 nan 0.000 0.529 448 E N 0.543 120.747 120.200 0.006 0.000 2.478 448 E HA 0.079 4.429 4.350 0.000 0.000 0.194 448 E C 2.049 178.650 176.600 0.002 0.000 1.045 448 E CA 0.265 56.669 56.400 0.006 0.000 0.868 448 E CB 0.123 29.826 29.700 0.005 0.000 0.885 448 E HN 0.504 nan 8.360 nan 0.000 0.505 449 A N 2.446 125.268 122.820 0.003 0.000 1.841 449 A HA -0.140 4.180 4.320 0.000 0.000 0.216 449 A C -0.327 177.257 177.584 0.000 0.000 1.199 449 A CA 1.331 53.368 52.037 0.001 0.000 0.621 449 A CB -1.558 17.445 19.000 0.004 0.000 0.835 449 A HN 0.104 nan 8.150 nan 0.000 0.445 450 P HA -0.217 nan 4.420 nan 0.000 0.214 450 P C 1.850 179.151 177.300 0.001 0.000 1.169 450 P CA 1.318 64.419 63.100 0.003 0.000 0.908 450 P CB -0.153 31.550 31.700 0.005 0.000 0.791 451 L N -0.055 121.169 121.223 0.001 0.000 1.956 451 L HA -0.223 4.117 4.340 0.000 0.000 0.216 451 L C 2.407 179.270 176.870 -0.012 0.000 1.073 451 L CA 2.023 56.862 54.840 -0.001 0.000 0.762 451 L CB -0.521 41.540 42.059 0.002 0.000 0.889 451 L HN -0.056 nan 8.230 nan 0.000 0.433 452 R N -0.987 119.503 120.500 -0.016 0.000 2.339 452 R HA -0.114 4.226 4.340 0.000 0.000 0.199 452 R C 1.808 178.095 176.300 -0.022 0.000 1.018 452 R CA 0.472 56.555 56.100 -0.027 0.000 1.036 452 R CB -0.244 30.041 30.300 -0.025 0.000 0.899 452 R HN 0.451 nan 8.270 nan 0.000 0.473 453 Q N 1.225 121.018 119.800 -0.013 0.000 2.226 453 Q HA 0.141 4.481 4.340 0.000 0.000 0.199 453 Q C 2.055 178.050 176.000 -0.009 0.000 0.945 453 Q CA 0.859 56.656 55.803 -0.009 0.000 0.861 453 Q CB 0.107 28.842 28.738 -0.004 0.000 0.953 453 Q HN 0.421 nan 8.270 nan 0.000 0.490 454 I N 0.114 120.681 120.570 -0.005 0.000 2.163 454 I HA -0.288 3.882 4.170 0.000 0.000 0.243 454 I C 2.276 178.393 176.117 0.000 0.000 1.085 454 I CA 1.015 62.316 61.300 0.002 0.000 1.347 454 I CB -0.445 37.561 38.000 0.011 0.000 1.044 454 I HN -0.032 nan 8.210 nan 0.000 0.408 455 V N 0.644 120.546 119.914 -0.020 0.000 2.287 455 V HA -0.284 3.836 4.120 0.000 0.000 0.248 455 V C 2.415 178.485 176.094 -0.040 0.000 1.053 455 V CA 1.611 63.879 62.300 -0.053 0.000 1.027 455 V CB -0.537 31.211 31.823 -0.124 0.000 0.646 455 V HN 0.331 nan 8.190 nan 0.000 0.447 456 L N 0.552 121.756 121.223 -0.032 0.000 2.131 456 L HA -0.110 4.230 4.340 0.000 0.000 0.210 456 L C 1.858 178.721 176.870 -0.013 0.000 1.092 456 L CA 1.775 56.601 54.840 -0.023 0.000 0.759 456 L CB -1.233 40.815 42.059 -0.019 0.000 0.903 456 L HN 0.431 nan 8.230 nan 0.000 0.435 457 N N -2.227 116.469 118.700 -0.008 0.000 2.575 457 N HA -0.073 4.667 4.740 0.000 0.000 0.192 457 N C 0.603 176.115 175.510 0.002 0.000 1.200 457 N CA 0.389 53.438 53.050 -0.002 0.000 0.897 457 N CB -0.030 38.457 38.487 -0.001 0.000 0.990 457 N HN 0.348 nan 8.380 nan 0.000 0.449 458 C N -0.469 118.833 119.300 0.003 0.000 3.240 458 C HA 0.332 4.792 4.460 0.000 0.000 0.271 458 C C 1.404 176.397 174.990 0.006 0.000 1.534 458 C CA -0.667 58.358 59.018 0.013 0.000 1.796 458 C CB -0.449 27.312 27.740 0.036 0.000 2.892 458 C HN 0.495 nan 8.230 nan 0.000 0.566 459 G N 2.182 110.980 108.800 -0.004 0.000 2.305 459 G HA2 -0.215 3.745 3.960 0.000 0.000 0.287 459 G HA3 -0.215 3.745 3.960 0.000 0.000 0.287 459 G C -0.374 174.519 174.900 -0.012 0.000 1.036 459 G CA 0.515 45.611 45.100 -0.006 0.000 0.887 459 G HN 0.703 nan 8.290 nan 0.000 0.505 460 E N -0.307 119.876 120.200 -0.027 0.000 2.369 460 E HA 0.325 4.675 4.350 0.000 0.000 0.270 460 E C -0.371 176.191 176.600 -0.063 0.000 0.909 460 E CA -1.095 55.277 56.400 -0.047 0.000 0.775 460 E CB 1.077 30.733 29.700 -0.074 0.000 1.270 460 E HN 0.235 nan 8.360 nan 0.000 0.445 461 E N 2.221 122.384 120.200 -0.062 0.000 2.406 461 E HA -0.023 4.327 4.350 0.000 0.000 0.247 461 E C -1.985 174.567 176.600 -0.080 0.000 1.160 461 E CA -1.010 55.356 56.400 -0.056 0.000 0.950 461 E CB 0.030 29.705 29.700 -0.042 0.000 0.993 461 E HN 0.271 nan 8.360 nan 0.000 0.472 462 P HA -0.172 nan 4.420 nan 0.000 0.216 462 P C 1.478 178.745 177.300 -0.054 0.000 1.153 462 P CA 1.367 64.427 63.100 -0.067 0.000 0.848 462 P CB 0.226 31.901 31.700 -0.042 0.000 0.787 463 S N -1.343 114.335 115.700 -0.036 0.000 2.406 463 S HA -0.084 4.386 4.470 0.000 0.000 0.228 463 S C 2.021 176.608 174.600 -0.021 0.000 1.020 463 S CA 1.015 59.202 58.200 -0.023 0.000 0.965 463 S CB -1.641 61.550 63.200 -0.015 0.000 0.798 463 S HN -0.063 nan 8.310 nan 0.000 0.488 464 V N 1.733 121.630 119.914 -0.029 0.000 2.270 464 V HA -0.117 4.003 4.120 0.000 0.000 0.245 464 V C 2.602 178.690 176.094 -0.011 0.000 1.043 464 V CA 1.475 63.764 62.300 -0.018 0.000 1.014 464 V CB -0.715 31.096 31.823 -0.018 0.000 0.645 464 V HN 0.408 nan 8.190 nan 0.000 0.447 465 V N 0.294 120.174 119.914 -0.057 0.000 2.214 465 V HA -0.316 3.804 4.120 0.000 0.000 0.244 465 V C 2.752 178.861 176.094 0.025 0.000 1.045 465 V CA 2.309 64.576 62.300 -0.055 0.000 0.993 465 V CB -1.421 30.209 31.823 -0.323 0.000 0.633 465 V HN 0.560 nan 8.190 nan 0.000 0.449 466 A N 0.435 123.244 122.820 -0.018 0.000 1.957 466 A HA -0.400 3.920 4.320 0.000 0.000 0.224 466 A C 2.009 179.615 177.584 0.037 0.000 1.287 466 A CA 2.750 54.794 52.037 0.011 0.000 0.682 466 A CB -1.062 17.935 19.000 -0.004 0.000 0.833 466 A HN 0.684 nan 8.150 nan 0.000 0.482 467 N N -0.564 118.152 118.700 0.027 0.000 2.013 467 N HA -0.169 4.571 4.740 0.000 0.000 0.195 467 N C 2.106 177.644 175.510 0.048 0.000 1.051 467 N CA 2.755 55.823 53.050 0.029 0.000 0.851 467 N CB -1.254 37.241 38.487 0.013 0.000 1.044 467 N HN 0.770 nan 8.380 nan 0.000 0.422 468 T N -0.362 114.215 114.554 0.038 0.000 2.737 468 T HA -0.115 4.235 4.350 0.000 0.000 0.269 468 T C 2.122 176.906 174.700 0.140 0.000 1.040 468 T CA 1.623 63.732 62.100 0.015 0.000 1.142 468 T CB -0.863 67.897 68.868 -0.180 0.000 0.861 468 T HN -0.019 nan 8.240 nan 0.000 0.456 469 V N 1.711 121.719 119.914 0.156 0.000 2.427 469 V HA -0.100 4.020 4.120 0.000 0.000 0.248 469 V C 2.798 178.997 176.094 0.174 0.000 1.051 469 V CA 1.841 64.235 62.300 0.156 0.000 1.048 469 V CB -0.562 31.326 31.823 0.110 0.000 0.666 469 V HN 0.553 nan 8.190 nan 0.000 0.456 470 K N 0.190 120.661 120.400 0.117 0.000 2.228 470 K HA -0.004 4.316 4.320 0.000 0.000 0.202 470 K C 2.221 178.878 176.600 0.095 0.000 1.051 470 K CA 1.058 57.401 56.287 0.093 0.000 0.960 470 K CB -0.403 32.131 32.500 0.055 0.000 0.743 470 K HN 0.546 nan 8.250 nan 0.000 0.458 471 G N 1.582 110.442 108.800 0.100 0.000 2.422 471 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 471 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 471 G C 0.856 175.792 174.900 0.061 0.000 1.140 471 G CA 0.661 45.797 45.100 0.060 0.000 0.775 471 G HN 0.359 nan 8.290 nan 0.000 0.545 472 G N -0.454 108.455 108.800 0.181 0.000 2.631 472 G HA2 0.428 4.388 3.960 0.000 0.000 0.271 472 G HA3 0.428 4.388 3.960 0.000 0.000 0.271 472 G C -0.810 174.158 174.900 0.113 0.000 1.302 472 G CA -0.146 45.036 45.100 0.136 0.000 1.002 472 G HN 0.302 nan 8.290 nan 0.000 0.519 473 D N -2.441 118.009 120.400 0.083 0.000 2.687 473 D HA 0.544 5.184 4.640 0.000 0.000 0.264 473 D C 1.147 177.511 176.300 0.107 0.000 1.091 473 D CA 0.400 54.441 54.000 0.069 0.000 1.123 473 D CB 0.750 41.560 40.800 0.016 0.000 1.407 473 D HN 0.734 nan 8.370 nan 0.000 0.591 474 G N 0.443 109.286 108.800 0.072 0.000 2.685 474 G HA2 -0.411 3.549 3.960 0.000 0.000 0.357 474 G HA3 -0.411 3.549 3.960 0.000 0.000 0.357 474 G C 0.228 175.186 174.900 0.097 0.000 1.272 474 G CA 0.764 45.907 45.100 0.071 0.000 0.972 474 G HN 0.679 nan 8.290 nan 0.000 0.550 475 N N 0.074 118.835 118.700 0.101 0.000 2.346 475 N HA 0.211 4.951 4.740 0.000 0.000 0.225 475 N C -0.135 175.469 175.510 0.157 0.000 1.144 475 N CA -0.277 52.833 53.050 0.101 0.000 0.837 475 N CB 0.296 38.824 38.487 0.068 0.000 1.069 475 N HN 0.444 nan 8.380 nan 0.000 0.487 476 Y N 1.837 122.169 120.300 0.054 0.000 2.511 476 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 476 Y C 0.470 176.437 175.900 0.112 0.000 1.177 476 Y CA -0.088 58.061 58.100 0.080 0.000 1.422 476 Y CB 0.469 38.974 38.460 0.074 0.000 1.271 476 Y HN 0.055 nan 8.280 nan 0.000 0.550 477 G N 4.544 113.189 108.800 -0.258 0.000 2.673 477 G HA2 0.288 4.248 3.960 0.000 0.000 0.292 477 G HA3 0.288 4.248 3.960 0.000 0.000 0.292 477 G C -2.445 172.318 174.900 -0.229 0.000 1.450 477 G CA -1.000 43.979 45.100 -0.201 0.000 0.837 477 G HN 0.645 nan 8.290 nan 0.000 0.505 478 Y N 1.649 121.749 120.300 -0.332 0.000 2.309 478 Y HA 0.513 5.063 4.550 -0.000 0.000 0.327 478 Y C 0.267 175.959 175.900 -0.346 0.000 1.172 478 Y CA -0.670 57.083 58.100 -0.578 0.000 1.280 478 Y CB 1.318 39.396 38.460 -0.637 0.000 1.234 478 Y HN 0.439 nan 8.280 nan 0.000 0.512 479 N N 4.745 122.854 118.700 -0.985 0.000 2.609 479 N HA 0.217 4.957 4.740 0.000 0.000 0.234 479 N C 0.318 175.349 175.510 -0.799 0.000 1.001 479 N CA 0.454 53.133 53.050 -0.619 0.000 0.926 479 N CB 1.217 39.448 38.487 -0.426 0.000 1.130 479 N HN 0.926 nan 8.380 nan 0.000 0.510 480 A N 3.723 126.319 122.820 -0.373 0.000 1.948 480 A HA -0.161 4.159 4.320 0.000 0.000 0.220 480 A C 2.078 179.588 177.584 -0.125 0.000 1.177 480 A CA 2.107 54.094 52.037 -0.084 0.000 0.636 480 A CB -0.640 18.396 19.000 0.060 0.000 0.815 480 A HN 0.700 nan 8.150 nan 0.000 0.449 481 A N -0.657 122.077 122.820 -0.143 0.000 1.873 481 A HA -0.077 4.243 4.320 0.000 0.000 0.215 481 A C 2.388 179.898 177.584 -0.122 0.000 1.186 481 A CA 2.467 54.442 52.037 -0.102 0.000 0.616 481 A CB -1.159 17.791 19.000 -0.084 0.000 0.823 481 A HN 0.861 nan 8.150 nan 0.000 0.442 482 T N -3.597 110.843 114.554 -0.190 0.000 3.081 482 T HA 0.184 4.534 4.350 0.000 0.000 0.250 482 T C 0.360 174.936 174.700 -0.206 0.000 1.100 482 T CA 0.781 62.780 62.100 -0.168 0.000 1.038 482 T CB -0.342 68.426 68.868 -0.166 0.000 0.962 482 T HN 0.588 nan 8.240 nan 0.000 0.516 483 E N 1.497 121.493 120.200 -0.339 0.000 2.513 483 E HA -0.173 4.177 4.350 0.000 0.000 0.257 483 E C -0.429 175.956 176.600 -0.359 0.000 1.098 483 E CA 0.860 57.077 56.400 -0.305 0.000 0.752 483 E CB -1.670 28.023 29.700 -0.012 0.000 1.324 483 E HN 0.974 nan 8.360 nan 0.000 0.403 484 E N -0.846 118.978 120.200 -0.627 0.000 2.352 484 E HA 0.439 4.789 4.350 0.000 0.000 0.280 484 E C -0.740 175.611 176.600 -0.416 0.000 0.930 484 E CA -0.956 55.253 56.400 -0.318 0.000 0.765 484 E CB 0.855 30.507 29.700 -0.081 0.000 1.219 484 E HN 0.016 nan 8.360 nan 0.000 0.434 485 Y N 1.130 121.373 120.300 -0.095 0.000 2.296 485 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 485 Y C 1.351 177.244 175.900 -0.013 0.000 1.292 485 Y CA 1.216 59.250 58.100 -0.111 0.000 1.490 485 Y CB 1.018 39.427 38.460 -0.086 0.000 1.359 485 Y HN 0.928 nan 8.280 nan 0.000 0.599 486 G N -0.031 108.867 108.800 0.164 0.000 2.351 486 G HA2 -0.037 3.923 3.960 0.000 0.000 0.279 486 G HA3 -0.037 3.923 3.960 0.000 0.000 0.279 486 G C -1.758 173.252 174.900 0.183 0.000 1.297 486 G CA -1.161 44.080 45.100 0.234 0.000 0.886 486 G HN 0.600 nan 8.290 nan 0.000 0.493 487 N N 1.163 119.945 118.700 0.137 0.000 2.411 487 N HA 0.166 4.906 4.740 0.000 0.000 0.259 487 N C 1.792 177.327 175.510 0.042 0.000 1.103 487 N CA -0.514 52.597 53.050 0.101 0.000 0.954 487 N CB 0.833 39.368 38.487 0.080 0.000 1.085 487 N HN 0.392 nan 8.380 nan 0.000 0.485 488 M N 3.412 123.030 119.600 0.029 0.000 2.202 488 M HA -0.165 4.315 4.480 0.000 0.000 0.262 488 M C 1.508 177.810 176.300 0.004 0.000 1.063 488 M CA 1.050 56.350 55.300 0.000 0.000 1.097 488 M CB -0.541 32.059 32.600 0.000 0.000 1.382 488 M HN 0.542 nan 8.290 nan 0.000 0.413 489 I N 0.489 121.069 120.570 0.016 0.000 2.193 489 I HA -0.220 3.950 4.170 0.000 0.000 0.240 489 I C 1.842 177.964 176.117 0.009 0.000 1.084 489 I CA 1.288 62.596 61.300 0.012 0.000 1.365 489 I CB -1.529 36.482 38.000 0.017 0.000 1.064 489 I HN 0.247 nan 8.210 nan 0.000 0.410 490 D N 0.632 121.041 120.400 0.015 0.000 2.265 490 D HA -0.168 4.472 4.640 0.000 0.000 0.208 490 D C 2.132 178.434 176.300 0.003 0.000 0.977 490 D CA 1.065 55.072 54.000 0.012 0.000 0.871 490 D CB -0.062 40.749 40.800 0.019 0.000 0.925 490 D HN 0.396 nan 8.370 nan 0.000 0.485 491 M N -0.975 118.624 119.600 -0.002 0.000 2.556 491 M HA 0.147 4.627 4.480 0.000 0.000 0.245 491 M C 1.168 177.458 176.300 -0.017 0.000 1.128 491 M CA 0.505 55.795 55.300 -0.016 0.000 1.069 491 M CB 0.595 33.175 32.600 -0.032 0.000 1.469 491 M HN 0.018 nan 8.290 nan 0.000 0.494 492 G N 2.325 111.119 108.800 -0.010 0.000 2.160 492 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 492 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 492 G C 0.049 174.942 174.900 -0.012 0.000 1.022 492 G CA -0.236 44.859 45.100 -0.008 0.000 0.741 492 G HN 0.531 nan 8.290 nan 0.000 0.508 493 I N 1.514 122.075 120.570 -0.015 0.000 2.243 493 I HA 0.317 4.487 4.170 0.000 0.000 0.289 493 I C 0.634 176.746 176.117 -0.009 0.000 1.140 493 I CA -0.246 61.043 61.300 -0.018 0.000 1.289 493 I CB -0.026 37.956 38.000 -0.031 0.000 1.498 493 I HN 0.053 nan 8.210 nan 0.000 0.561 494 L N 3.541 124.762 121.223 -0.004 0.000 2.325 494 L HA 0.616 4.956 4.340 0.000 0.000 0.278 494 L C -0.777 176.095 176.870 0.003 0.000 1.023 494 L CA -0.897 53.943 54.840 0.001 0.000 0.811 494 L CB 1.480 43.541 42.059 0.003 0.000 1.249 494 L HN 0.233 nan 8.230 nan 0.000 0.431 495 D N 3.050 123.452 120.400 0.004 0.000 2.391 495 D HA 0.297 4.937 4.640 0.000 0.000 0.245 495 D C -2.482 173.822 176.300 0.007 0.000 1.069 495 D CA -1.426 52.578 54.000 0.006 0.000 0.831 495 D CB 1.995 42.797 40.800 0.004 0.000 1.204 495 D HN 0.273 nan 8.370 nan 0.000 0.503 496 P HA -0.041 nan 4.420 nan 0.000 0.261 496 P C 0.854 178.158 177.300 0.007 0.000 1.203 496 P CA 0.012 63.119 63.100 0.012 0.000 0.767 496 P CB 0.686 32.398 31.700 0.020 0.000 0.785 497 T N 3.426 117.982 114.554 0.004 0.000 2.635 497 T HA -0.268 4.082 4.350 0.000 0.000 0.265 497 T C 1.671 176.367 174.700 -0.008 0.000 1.058 497 T CA 2.152 64.251 62.100 -0.002 0.000 1.162 497 T CB -0.470 68.397 68.868 -0.002 0.000 0.859 497 T HN 0.519 nan 8.240 nan 0.000 0.449 498 K N 0.765 121.163 120.400 -0.004 0.000 2.089 498 K HA -0.175 4.145 4.320 0.000 0.000 0.210 498 K C 2.400 178.991 176.600 -0.015 0.000 1.048 498 K CA 1.919 58.200 56.287 -0.010 0.000 0.926 498 K CB -0.377 32.127 32.500 0.005 0.000 0.714 498 K HN 0.442 nan 8.250 nan 0.000 0.448 499 V N -1.376 118.538 119.914 -0.000 0.000 2.283 499 V HA -0.167 3.953 4.120 0.000 0.000 0.243 499 V C 1.914 178.000 176.094 -0.014 0.000 1.039 499 V CA 2.200 64.502 62.300 0.003 0.000 1.016 499 V CB -1.240 30.594 31.823 0.017 0.000 0.650 499 V HN 0.280 nan 8.190 nan 0.000 0.449 500 T N 0.601 115.148 114.554 -0.011 0.000 2.685 500 T HA -0.254 4.096 4.350 0.000 0.000 0.268 500 T C 2.078 176.756 174.700 -0.035 0.000 1.034 500 T CA 2.378 64.469 62.100 -0.015 0.000 1.149 500 T CB -0.507 68.355 68.868 -0.010 0.000 0.860 500 T HN 0.542 nan 8.240 nan 0.000 0.449 501 R N 0.941 121.411 120.500 -0.050 0.000 2.062 501 R HA -0.021 4.319 4.340 0.000 0.000 0.229 501 R C 2.534 178.745 176.300 -0.149 0.000 1.128 501 R CA 1.655 57.707 56.100 -0.081 0.000 0.960 501 R CB -0.665 29.591 30.300 -0.074 0.000 0.855 501 R HN 0.334 nan 8.270 nan 0.000 0.432 502 S N 1.020 116.611 115.700 -0.180 0.000 2.368 502 S HA -0.116 4.354 4.470 0.000 0.000 0.225 502 S C 2.097 176.534 174.600 -0.273 0.000 1.030 502 S CA 1.266 59.240 58.200 -0.377 0.000 0.999 502 S CB -0.327 62.731 63.200 -0.236 0.000 0.844 502 S HN 0.554 nan 8.310 nan 0.000 0.459 503 A N 1.771 124.548 122.820 -0.071 0.000 1.940 503 A HA -0.065 4.255 4.320 0.000 0.000 0.219 503 A C 2.093 179.674 177.584 -0.004 0.000 1.176 503 A CA 1.215 53.259 52.037 0.013 0.000 0.631 503 A CB -0.683 18.327 19.000 0.018 0.000 0.814 503 A HN 0.442 nan 8.150 nan 0.000 0.446 504 L N -0.346 120.850 121.223 -0.045 0.000 2.044 504 L HA -0.172 4.168 4.340 0.000 0.000 0.205 504 L C 2.487 179.334 176.870 -0.040 0.000 1.075 504 L CA 2.216 57.037 54.840 -0.031 0.000 0.747 504 L CB -1.262 40.775 42.059 -0.036 0.000 0.903 504 L HN 0.552 nan 8.230 nan 0.000 0.435 505 Q N -0.853 118.878 119.800 -0.116 0.000 1.948 505 Q HA -0.259 4.081 4.340 0.000 0.000 0.205 505 Q C 2.113 178.108 176.000 -0.007 0.000 0.992 505 Q CA 2.027 57.754 55.803 -0.128 0.000 0.849 505 Q CB -0.492 28.067 28.738 -0.298 0.000 0.918 505 Q HN 0.405 nan 8.270 nan 0.000 0.421 506 Y N 0.608 120.910 120.300 0.004 0.000 2.102 506 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 506 Y C 2.483 178.384 175.900 0.002 0.000 1.178 506 Y CA 0.879 58.981 58.100 0.003 0.000 1.146 506 Y CB -1.293 37.168 38.460 0.002 0.000 0.968 506 Y HN 0.207 nan 8.280 nan 0.000 0.504 507 A N 0.065 122.984 122.820 0.164 0.000 1.851 507 A HA -0.174 4.146 4.320 0.000 0.000 0.216 507 A C 2.582 180.205 177.584 0.066 0.000 1.195 507 A CA 2.582 54.673 52.037 0.090 0.000 0.622 507 A CB -1.389 17.646 19.000 0.058 0.000 0.831 507 A HN 0.414 nan 8.150 nan 0.000 0.444 508 A N -0.970 121.881 122.820 0.051 0.000 1.865 508 A HA -0.160 4.160 4.320 0.000 0.000 0.217 508 A C 2.457 180.069 177.584 0.046 0.000 1.191 508 A CA 2.465 54.524 52.037 0.037 0.000 0.623 508 A CB -1.325 17.689 19.000 0.023 0.000 0.826 508 A HN 0.679 nan 8.150 nan 0.000 0.444 509 S N -0.832 114.909 115.700 0.067 0.000 2.393 509 S HA -0.267 4.203 4.470 0.000 0.000 0.234 509 S C 2.004 176.637 174.600 0.055 0.000 1.064 509 S CA 3.111 61.355 58.200 0.074 0.000 1.088 509 S CB -0.926 62.352 63.200 0.130 0.000 0.939 509 S HN 1.136 nan 8.310 nan 0.000 0.448 510 V N -0.384 119.563 119.914 0.054 0.000 2.300 510 V HA 0.280 4.400 4.120 0.000 0.000 0.241 510 V C 2.543 178.654 176.094 0.028 0.000 1.034 510 V CA 1.311 63.631 62.300 0.034 0.000 1.021 510 V CB -1.756 30.083 31.823 0.026 0.000 0.662 510 V HN 0.518 nan 8.190 nan 0.000 0.458 511 A N 1.692 124.530 122.820 0.030 0.000 1.894 511 A HA -0.230 4.090 4.320 0.000 0.000 0.220 511 A C 2.481 180.077 177.584 0.021 0.000 1.237 511 A CA 3.518 55.569 52.037 0.024 0.000 0.660 511 A CB -1.896 17.118 19.000 0.024 0.000 0.835 511 A HN 1.005 nan 8.150 nan 0.000 0.461 512 G N -0.541 108.273 108.800 0.023 0.000 2.631 512 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 512 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 512 G C 1.572 176.483 174.900 0.017 0.000 1.214 512 G CA 1.405 46.516 45.100 0.019 0.000 0.785 512 G HN 0.495 nan 8.290 nan 0.000 0.596 513 L N -0.502 120.732 121.223 0.019 0.000 1.971 513 L HA -0.184 4.156 4.340 0.000 0.000 0.215 513 L C 3.033 179.911 176.870 0.014 0.000 1.072 513 L CA 1.922 56.772 54.840 0.016 0.000 0.758 513 L CB -0.401 41.667 42.059 0.015 0.000 0.889 513 L HN 0.286 nan 8.230 nan 0.000 0.433 514 M N -0.089 119.519 119.600 0.014 0.000 2.103 514 M HA -0.290 4.190 4.480 0.000 0.000 0.255 514 M C 2.072 178.379 176.300 0.012 0.000 1.074 514 M CA 2.123 57.431 55.300 0.013 0.000 1.090 514 M CB -0.379 32.230 32.600 0.015 0.000 1.325 514 M HN 0.383 nan 8.290 nan 0.000 0.403 515 I N -2.185 118.393 120.570 0.012 0.000 3.334 515 I HA -0.056 4.114 4.170 0.000 0.000 0.282 515 I C 1.131 177.255 176.117 0.011 0.000 1.313 515 I CA 1.301 62.608 61.300 0.011 0.000 1.396 515 I CB -0.882 37.124 38.000 0.011 0.000 1.054 515 I HN 0.290 nan 8.210 nan 0.000 0.495 516 T N -1.920 112.641 114.554 0.011 0.000 3.214 516 T HA 0.238 4.588 4.350 0.000 0.000 0.264 516 T C 0.485 175.192 174.700 0.011 0.000 1.012 516 T CA -0.392 61.715 62.100 0.012 0.000 0.901 516 T CB -0.729 68.147 68.868 0.013 0.000 1.070 516 T HN 0.216 nan 8.240 nan 0.000 0.561 517 T N 2.201 116.761 114.554 0.009 0.000 2.869 517 T HA 0.354 4.704 4.350 0.000 0.000 0.295 517 T C 0.713 175.417 174.700 0.007 0.000 0.987 517 T CA -0.362 61.740 62.100 0.004 0.000 1.109 517 T CB 1.748 70.616 68.868 0.000 0.000 0.932 517 T HN 0.340 nan 8.240 nan 0.000 0.518 518 E N 0.493 120.698 120.200 0.008 0.000 2.500 518 E HA 0.205 4.555 4.350 0.000 0.000 0.217 518 E C -0.056 176.555 176.600 0.018 0.000 0.848 518 E CA -0.112 56.309 56.400 0.035 0.000 1.217 518 E CB 0.559 30.297 29.700 0.063 0.000 1.217 518 E HN 0.639 nan 8.360 nan 0.000 0.573 519 C N 0.228 119.487 119.300 -0.068 0.000 3.173 519 C HA 0.813 5.273 4.460 0.000 0.000 0.310 519 C C -1.678 173.204 174.990 -0.181 0.000 1.306 519 C CA -0.650 58.219 59.018 -0.249 0.000 1.426 519 C CB 0.769 28.258 27.740 -0.419 0.000 1.800 519 C HN 0.326 nan 8.230 nan 0.000 0.470 520 M N 4.081 123.556 119.600 -0.209 0.000 2.322 520 M HA 0.534 5.014 4.480 0.000 0.000 0.286 520 M C -1.263 175.093 176.300 0.094 0.000 1.111 520 M CA -0.443 54.854 55.300 -0.004 0.000 0.941 520 M CB 2.141 34.814 32.600 0.122 0.000 1.671 520 M HN 0.422 nan 8.290 nan 0.000 0.470 521 V N 0.830 120.787 119.914 0.072 0.000 2.555 521 V HA 0.922 5.042 4.120 0.000 0.000 0.302 521 V C -0.239 175.848 176.094 -0.012 0.000 1.038 521 V CA -0.455 61.874 62.300 0.049 0.000 0.887 521 V CB 1.898 33.710 31.823 -0.018 0.000 0.991 521 V HN 0.962 nan 8.190 nan 0.000 0.434 522 T N 1.664 116.165 114.554 -0.089 0.000 2.718 522 T HA 0.369 4.719 4.350 0.000 0.000 0.306 522 T C -1.555 173.039 174.700 -0.177 0.000 1.485 522 T CA -0.518 61.456 62.100 -0.211 0.000 0.997 522 T CB 1.871 70.449 68.868 -0.482 0.000 1.504 522 T HN 0.706 nan 8.240 nan 0.000 0.497 523 D N 0.871 121.169 120.400 -0.170 0.000 2.377 523 D HA 0.484 5.124 4.640 0.000 0.000 0.245 523 D C 0.097 176.323 176.300 -0.123 0.000 1.196 523 D CA -0.188 53.744 54.000 -0.113 0.000 0.962 523 D CB 0.409 41.156 40.800 -0.089 0.000 1.127 523 D HN 0.386 nan 8.370 nan 0.000 0.471 524 L N 1.850 123.033 121.223 -0.066 0.000 2.418 524 L HA 0.248 4.588 4.340 0.000 0.000 0.265 524 L C -1.439 175.403 176.870 -0.048 0.000 1.143 524 L CA -1.523 53.291 54.840 -0.043 0.000 0.809 524 L CB 0.421 42.473 42.059 -0.012 0.000 1.124 524 L HN 0.340 nan 8.230 nan 0.000 0.456 525 P HA 0.102 nan 4.420 nan 0.000 0.238 525 P C -0.501 176.789 177.300 -0.017 0.000 1.649 525 P CA 0.593 63.677 63.100 -0.026 0.000 0.960 525 P CB -0.230 31.468 31.700 -0.004 0.000 1.911 526 K N 0.000 120.387 120.400 -0.022 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543