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 1sx3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.455 124.276 122.820 0.001 0.000 2.531 3 A HA 0.525 4.845 4.320 0.000 0.000 0.236 3 A C 0.178 177.766 177.584 0.006 0.000 1.062 3 A CA 0.393 52.435 52.037 0.008 0.000 0.760 3 A CB -0.061 18.947 19.000 0.014 0.000 0.995 3 A HN 0.590 nan 8.150 nan 0.000 0.501 4 K N 1.544 121.954 120.400 0.016 0.000 2.156 4 K HA 0.393 4.713 4.320 0.000 0.000 0.250 4 K C -1.127 175.505 176.600 0.053 0.000 0.955 4 K CA -0.697 55.599 56.287 0.016 0.000 0.855 4 K CB 1.703 34.210 32.500 0.011 0.000 1.101 4 K HN 0.744 nan 8.250 nan 0.000 0.434 5 D N 1.118 121.564 120.400 0.078 0.000 2.168 5 D HA 0.353 4.993 4.640 0.000 0.000 0.246 5 D C -1.204 175.270 176.300 0.290 0.000 1.050 5 D CA -0.569 53.551 54.000 0.199 0.000 0.857 5 D CB 1.297 42.271 40.800 0.291 0.000 1.169 5 D HN 0.040 nan 8.370 nan 0.000 0.453 6 V N 4.296 124.339 119.914 0.214 0.000 2.483 6 V HA 0.414 4.534 4.120 0.000 0.000 0.297 6 V C 0.073 176.135 176.094 -0.055 0.000 1.027 6 V CA -0.790 61.553 62.300 0.072 0.000 0.855 6 V CB 1.744 33.575 31.823 0.013 0.000 0.995 6 V HN 0.401 nan 8.190 nan 0.000 0.424 7 K N 3.561 123.827 120.400 -0.224 0.000 2.340 7 K HA 0.804 5.124 4.320 0.000 0.000 0.244 7 K C -1.623 174.719 176.600 -0.431 0.000 0.973 7 K CA -0.597 55.492 56.287 -0.331 0.000 0.828 7 K CB 2.550 34.668 32.500 -0.637 0.000 1.226 7 K HN 0.454 nan 8.250 nan 0.000 0.437 8 F N -0.181 119.720 119.950 -0.081 0.000 2.576 8 F HA 0.402 4.929 4.527 0.000 0.000 0.313 8 F C 1.004 176.776 175.800 -0.047 0.000 1.078 8 F CA 0.002 57.978 58.000 -0.039 0.000 0.921 8 F CB 2.008 40.993 39.000 -0.026 0.000 1.232 8 F HN 0.820 nan 8.300 nan 0.000 0.459 9 G N 2.435 111.334 108.800 0.164 0.000 2.634 9 G HA2 -0.397 3.563 3.960 0.000 0.000 0.309 9 G HA3 -0.397 3.563 3.960 0.000 0.000 0.309 9 G C 1.167 176.090 174.900 0.038 0.000 1.265 9 G CA 0.674 45.829 45.100 0.092 0.000 0.998 9 G HN 0.702 nan 8.290 nan 0.000 0.551 10 N N 0.702 119.418 118.700 0.026 0.000 2.094 10 N HA -0.155 4.585 4.740 0.000 0.000 0.191 10 N C 1.759 177.258 175.510 -0.017 0.000 1.023 10 N CA 2.047 55.099 53.050 0.004 0.000 0.857 10 N CB -0.325 38.164 38.487 0.003 0.000 1.013 10 N HN 0.546 nan 8.380 nan 0.000 0.426 11 D N 0.549 120.932 120.400 -0.027 0.000 2.149 11 D HA -0.093 4.547 4.640 0.000 0.000 0.198 11 D C 1.815 178.034 176.300 -0.135 0.000 0.990 11 D CA 0.964 54.915 54.000 -0.081 0.000 0.839 11 D CB -0.331 40.412 40.800 -0.095 0.000 0.948 11 D HN 0.300 nan 8.370 nan 0.000 0.460 12 A N 0.677 123.426 122.820 -0.118 0.000 1.873 12 A HA 0.024 4.344 4.320 0.000 0.000 0.215 12 A C 2.398 179.954 177.584 -0.046 0.000 1.186 12 A CA 1.989 53.953 52.037 -0.121 0.000 0.616 12 A CB -1.093 17.858 19.000 -0.081 0.000 0.823 12 A HN 0.295 nan 8.150 nan 0.000 0.442 13 G N -0.086 108.701 108.800 -0.021 0.000 2.440 13 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 13 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 13 G C 1.674 176.572 174.900 -0.003 0.000 1.154 13 G CA 2.017 47.115 45.100 -0.003 0.000 0.767 13 G HN 1.090 nan 8.290 nan 0.000 0.552 14 V N -0.612 119.293 119.914 -0.015 0.000 2.490 14 V HA -0.071 4.049 4.120 0.000 0.000 0.250 14 V C 2.467 178.559 176.094 -0.003 0.000 1.061 14 V CA 2.269 64.563 62.300 -0.010 0.000 1.064 14 V CB -0.392 31.422 31.823 -0.015 0.000 0.670 14 V HN 0.146 nan 8.190 nan 0.000 0.461 15 K N -0.007 120.387 120.400 -0.011 0.000 2.057 15 K HA 0.009 4.329 4.320 0.000 0.000 0.206 15 K C 2.228 178.860 176.600 0.054 0.000 1.050 15 K CA 1.987 58.291 56.287 0.029 0.000 0.935 15 K CB -0.599 31.933 32.500 0.053 0.000 0.715 15 K HN 0.521 nan 8.250 nan 0.000 0.439 16 M N 0.461 120.090 119.600 0.048 0.000 2.080 16 M HA -0.191 4.289 4.480 0.000 0.000 0.260 16 M C 2.224 178.544 176.300 0.032 0.000 1.068 16 M CA 1.291 56.619 55.300 0.047 0.000 1.109 16 M CB -0.323 32.300 32.600 0.039 0.000 1.342 16 M HN 0.040 nan 8.290 nan 0.000 0.405 17 L N 0.314 121.551 121.223 0.023 0.000 2.083 17 L HA -0.176 4.164 4.340 0.000 0.000 0.209 17 L C 2.394 179.275 176.870 0.018 0.000 1.083 17 L CA 1.840 56.691 54.840 0.018 0.000 0.752 17 L CB -0.574 41.492 42.059 0.012 0.000 0.899 17 L HN 0.153 nan 8.230 nan 0.000 0.433 18 R N -0.195 120.317 120.500 0.020 0.000 2.115 18 R HA 0.031 4.371 4.340 0.000 0.000 0.226 18 R C 2.102 178.415 176.300 0.021 0.000 1.100 18 R CA 1.558 57.669 56.100 0.019 0.000 0.980 18 R CB -1.218 29.094 30.300 0.019 0.000 0.875 18 R HN 0.391 nan 8.270 nan 0.000 0.445 19 G N 0.048 108.865 108.800 0.028 0.000 2.403 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 19 G C 1.437 176.348 174.900 0.017 0.000 1.154 19 G CA 0.717 45.832 45.100 0.024 0.000 0.784 19 G HN 0.299 nan 8.290 nan 0.000 0.538 20 V N 0.971 120.896 119.914 0.018 0.000 2.407 20 V HA -0.169 3.951 4.120 0.000 0.000 0.248 20 V C 2.244 178.346 176.094 0.012 0.000 1.055 20 V CA 2.543 64.852 62.300 0.015 0.000 1.049 20 V CB -0.509 31.324 31.823 0.016 0.000 0.662 20 V HN 0.246 nan 8.190 nan 0.000 0.455 21 N N 0.467 119.174 118.700 0.012 0.000 2.142 21 N HA -0.086 4.654 4.740 0.000 0.000 0.186 21 N C 1.813 177.327 175.510 0.008 0.000 1.023 21 N CA 1.789 54.845 53.050 0.010 0.000 0.852 21 N CB -0.558 37.934 38.487 0.009 0.000 0.998 21 N HN 0.499 nan 8.380 nan 0.000 0.424 22 V N 1.615 121.534 119.914 0.008 0.000 2.295 22 V HA -0.185 3.935 4.120 0.000 0.000 0.246 22 V C 2.416 178.513 176.094 0.004 0.000 1.049 22 V CA 1.169 63.472 62.300 0.006 0.000 1.024 22 V CB -0.571 31.256 31.823 0.006 0.000 0.648 22 V HN 0.208 nan 8.190 nan 0.000 0.447 23 L N 0.628 121.854 121.223 0.004 0.000 2.017 23 L HA -0.094 4.246 4.340 0.000 0.000 0.208 23 L C 2.374 179.245 176.870 0.002 0.000 1.073 23 L CA 2.434 57.275 54.840 0.002 0.000 0.745 23 L CB -0.665 41.395 42.059 0.002 0.000 0.894 23 L HN 0.207 nan 8.230 nan 0.000 0.432 24 A N -0.927 121.896 122.820 0.005 0.000 1.929 24 A HA -0.146 4.174 4.320 0.000 0.000 0.216 24 A C 1.915 179.501 177.584 0.004 0.000 1.176 24 A CA 1.488 53.528 52.037 0.006 0.000 0.628 24 A CB -0.729 18.276 19.000 0.008 0.000 0.816 24 A HN 0.528 nan 8.150 nan 0.000 0.444 25 D N 0.457 120.860 120.400 0.004 0.000 2.144 25 D HA -0.063 4.577 4.640 0.000 0.000 0.199 25 D C 2.186 178.487 176.300 0.002 0.000 0.984 25 D CA 1.496 55.498 54.000 0.003 0.000 0.834 25 D CB -0.407 40.394 40.800 0.003 0.000 0.955 25 D HN 0.417 nan 8.370 nan 0.000 0.465 26 A N 0.425 123.246 122.820 0.001 0.000 1.877 26 A HA -0.132 4.188 4.320 0.000 0.000 0.216 26 A C 2.492 180.075 177.584 -0.001 0.000 1.186 26 A CA 1.250 53.286 52.037 -0.001 0.000 0.620 26 A CB -0.701 18.298 19.000 -0.002 0.000 0.822 26 A HN 0.160 nan 8.150 nan 0.000 0.443 27 V N 1.158 121.072 119.914 -0.001 0.000 2.453 27 V HA -0.214 3.906 4.120 0.000 0.000 0.247 27 V C 2.531 178.625 176.094 0.000 0.000 1.048 27 V CA 2.165 64.465 62.300 -0.001 0.000 1.049 27 V CB -0.614 31.208 31.823 -0.001 0.000 0.672 27 V HN 0.850 nan 8.190 nan 0.000 0.457 28 K N 1.302 121.704 120.400 0.002 0.000 2.365 28 K HA -0.062 4.258 4.320 0.000 0.000 0.199 28 K C 1.844 178.446 176.600 0.003 0.000 1.045 28 K CA 1.552 57.841 56.287 0.004 0.000 0.962 28 K CB -0.471 32.033 32.500 0.005 0.000 0.759 28 K HN 0.465 nan 8.250 nan 0.000 0.469 29 V N 0.253 120.168 119.914 0.002 0.000 2.913 29 V HA -0.127 3.993 4.120 0.000 0.000 0.260 29 V C 1.955 178.049 176.094 0.001 0.000 1.098 29 V CA 1.768 64.069 62.300 0.001 0.000 1.121 29 V CB -1.117 30.706 31.823 0.000 0.000 0.714 29 V HN 0.528 nan 8.190 nan 0.000 0.487 30 T N -2.117 112.437 114.554 0.000 0.000 3.122 30 T HA 0.319 4.669 4.350 0.000 0.000 0.250 30 T C 0.428 175.127 174.700 -0.000 0.000 1.067 30 T CA -0.149 61.950 62.100 -0.001 0.000 0.966 30 T CB -0.157 68.709 68.868 -0.003 0.000 1.002 30 T HN 0.390 nan 8.240 nan 0.000 0.542 31 L N 2.643 123.867 121.223 0.003 0.000 2.418 31 L HA 0.580 4.920 4.340 0.000 0.000 0.274 31 L C 0.692 177.565 176.870 0.005 0.000 1.135 31 L CA 1.461 56.304 54.840 0.005 0.000 0.870 31 L CB -0.536 41.528 42.059 0.008 0.000 1.154 31 L HN 0.649 nan 8.230 nan 0.000 0.462 32 G N 4.571 113.372 108.800 0.003 0.000 2.685 32 G HA2 -0.159 3.802 3.960 0.000 0.000 0.387 32 G HA3 -0.159 3.802 3.960 0.000 0.000 0.387 32 G C -2.005 172.893 174.900 -0.004 0.000 1.324 32 G CA -0.293 44.808 45.100 0.002 0.000 0.878 32 G HN 0.563 nan 8.290 nan 0.000 0.527 33 P HA 0.036 nan 4.420 nan 0.000 0.220 33 P C 0.857 178.149 177.300 -0.013 0.000 1.148 33 P CA 1.217 64.307 63.100 -0.017 0.000 0.803 33 P CB 0.124 31.805 31.700 -0.032 0.000 0.782 34 K N 0.440 120.836 120.400 -0.006 0.000 2.576 34 K HA 0.254 4.574 4.320 0.000 0.000 0.209 34 K C 0.987 177.588 176.600 0.001 0.000 1.049 34 K CA -0.200 56.086 56.287 -0.002 0.000 1.140 34 K CB 0.379 32.882 32.500 0.005 0.000 0.871 34 K HN 0.049 nan 8.250 nan 0.000 0.479 35 G N 1.569 110.368 108.800 -0.001 0.000 2.474 35 G HA2 -0.017 3.943 3.960 0.000 0.000 0.233 35 G HA3 -0.017 3.943 3.960 0.000 0.000 0.233 35 G C 0.189 175.088 174.900 -0.002 0.000 1.278 35 G CA -0.275 44.824 45.100 -0.000 0.000 0.861 35 G HN 0.122 nan 8.290 nan 0.000 0.567 36 R N 0.835 121.334 120.500 -0.001 0.000 2.607 36 R HA 0.222 4.562 4.340 0.000 0.000 0.261 36 R C 0.070 176.368 176.300 -0.003 0.000 1.051 36 R CA -0.825 55.274 56.100 -0.002 0.000 1.110 36 R CB 0.647 30.946 30.300 -0.001 0.000 1.158 36 R HN 0.654 nan 8.270 nan 0.000 0.543 37 N N -0.737 117.961 118.700 -0.003 0.000 2.530 37 N HA 0.240 4.980 4.740 0.000 0.000 0.277 37 N C -0.840 174.668 175.510 -0.004 0.000 1.168 37 N CA -0.297 52.751 53.050 -0.004 0.000 0.979 37 N CB 1.103 39.588 38.487 -0.004 0.000 1.141 37 N HN 0.096 nan 8.380 nan 0.000 0.459 38 V N 2.024 121.936 119.914 -0.004 0.000 2.495 38 V HA 0.339 4.459 4.120 0.000 0.000 0.298 38 V C -0.267 175.824 176.094 -0.005 0.000 1.031 38 V CA -0.818 61.479 62.300 -0.005 0.000 0.871 38 V CB 1.803 33.623 31.823 -0.005 0.000 0.988 38 V HN 0.322 nan 8.190 nan 0.000 0.432 39 V N 6.370 126.280 119.914 -0.005 0.000 2.370 39 V HA 0.459 4.579 4.120 0.000 0.000 0.279 39 V C -0.225 175.865 176.094 -0.007 0.000 1.029 39 V CA -0.390 61.906 62.300 -0.006 0.000 0.870 39 V CB 1.326 33.146 31.823 -0.006 0.000 0.984 39 V HN 0.626 nan 8.190 nan 0.000 0.451 40 L N 3.881 125.100 121.223 -0.006 0.000 2.298 40 L HA 0.528 4.868 4.340 0.000 0.000 0.284 40 L C -0.098 176.767 176.870 -0.008 0.000 1.013 40 L CA -0.616 54.219 54.840 -0.007 0.000 0.824 40 L CB 1.499 43.554 42.059 -0.006 0.000 1.221 40 L HN 0.471 nan 8.230 nan 0.000 0.418 41 D N 3.349 123.741 120.400 -0.013 0.000 2.399 41 D HA 0.205 4.845 4.640 0.000 0.000 0.241 41 D C -0.438 175.852 176.300 -0.017 0.000 1.133 41 D CA 0.390 54.379 54.000 -0.019 0.000 0.890 41 D CB 0.980 41.763 40.800 -0.029 0.000 1.201 41 D HN 0.363 nan 8.370 nan 0.000 0.432 42 K N 0.242 120.631 120.400 -0.018 0.000 2.385 42 K HA 0.193 4.513 4.320 0.000 0.000 0.248 42 K C 0.844 177.415 176.600 -0.049 0.000 0.955 42 K CA -0.560 55.724 56.287 -0.005 0.000 0.816 42 K CB 1.750 34.266 32.500 0.027 0.000 1.250 42 K HN 0.379 nan 8.250 nan 0.000 0.434 43 S N 1.171 116.835 115.700 -0.061 0.000 2.481 43 S HA 0.032 4.502 4.470 0.000 0.000 0.231 43 S C 0.247 174.525 174.600 -0.535 0.000 0.996 43 S CA 0.536 58.573 58.200 -0.272 0.000 0.942 43 S CB -0.123 62.934 63.200 -0.238 0.000 0.768 43 S HN 0.390 nan 8.310 nan 0.000 0.520 44 F N 0.824 120.771 119.950 -0.005 0.000 2.556 44 F HA 0.657 5.184 4.527 0.000 0.000 0.314 44 F C 0.982 176.779 175.800 -0.004 0.000 1.106 44 F CA -0.034 57.963 58.000 -0.004 0.000 0.911 44 F CB 1.718 40.715 39.000 -0.004 0.000 1.190 44 F HN 0.350 nan 8.300 nan 0.000 0.448 45 G N 1.249 110.145 108.800 0.160 0.000 2.645 45 G HA2 0.134 4.094 3.960 0.000 0.000 0.239 45 G HA3 0.134 4.094 3.960 0.000 0.000 0.239 45 G C -0.427 174.501 174.900 0.047 0.000 1.331 45 G CA -0.576 44.580 45.100 0.092 0.000 0.890 45 G HN 1.255 nan 8.290 nan 0.000 0.572 46 A N 1.489 124.330 122.820 0.035 0.000 2.462 46 A HA 0.664 4.984 4.320 0.000 0.000 0.243 46 A C -0.914 176.680 177.584 0.016 0.000 1.076 46 A CA 0.153 52.201 52.037 0.019 0.000 0.773 46 A CB -0.213 18.796 19.000 0.016 0.000 1.010 46 A HN 0.856 nan 8.150 nan 0.000 0.493 47 P HA 0.191 nan 4.420 nan 0.000 0.271 47 P C -0.171 177.132 177.300 0.004 0.000 1.233 47 P CA -0.038 63.064 63.100 0.002 0.000 0.789 47 P CB 0.233 31.930 31.700 -0.005 0.000 0.951 48 T N 1.674 116.230 114.554 0.003 0.000 2.856 48 T HA 0.452 4.802 4.350 0.000 0.000 0.292 48 T C 0.366 175.065 174.700 -0.001 0.000 0.980 48 T CA -0.055 62.046 62.100 0.002 0.000 1.091 48 T CB -0.059 68.810 68.868 0.002 0.000 0.936 48 T HN 0.192 nan 8.240 nan 0.000 0.503 49 I N 2.497 123.066 120.570 -0.002 0.000 2.406 49 I HA 0.499 4.669 4.170 0.000 0.000 0.290 49 I C 0.244 176.358 176.117 -0.004 0.000 0.999 49 I CA -0.498 60.800 61.300 -0.003 0.000 1.124 49 I CB 2.055 40.053 38.000 -0.003 0.000 1.289 49 I HN 0.519 nan 8.210 nan 0.000 0.441 50 T N 4.411 118.961 114.554 -0.005 0.000 2.868 50 T HA 0.421 4.771 4.350 0.000 0.000 0.306 50 T C -0.278 174.418 174.700 -0.007 0.000 1.224 50 T CA -0.569 61.527 62.100 -0.007 0.000 1.012 50 T CB 1.684 70.548 68.868 -0.008 0.000 1.221 50 T HN 0.660 nan 8.240 nan 0.000 0.499 51 K N 1.589 121.984 120.400 -0.008 0.000 2.506 51 K HA 0.221 4.541 4.320 0.000 0.000 0.204 51 K C -0.830 175.765 176.600 -0.009 0.000 1.045 51 K CA -0.259 56.023 56.287 -0.008 0.000 1.074 51 K CB 0.575 33.070 32.500 -0.008 0.000 0.842 51 K HN 0.501 nan 8.250 nan 0.000 0.514 52 D N -0.355 120.038 120.400 -0.011 0.000 2.349 52 D HA 0.173 4.813 4.640 0.000 0.000 0.232 52 D C 1.180 177.472 176.300 -0.013 0.000 1.071 52 D CA -0.369 53.623 54.000 -0.013 0.000 0.832 52 D CB 1.445 42.236 40.800 -0.016 0.000 1.086 52 D HN 0.108 nan 8.370 nan 0.000 0.504 53 G N 2.344 111.137 108.800 -0.012 0.000 2.440 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 53 G C 1.490 176.382 174.900 -0.014 0.000 1.154 53 G CA 0.794 45.887 45.100 -0.010 0.000 0.767 53 G HN 0.481 nan 8.290 nan 0.000 0.552 54 V N 1.044 120.947 119.914 -0.018 0.000 2.287 54 V HA -0.215 3.905 4.120 0.000 0.000 0.248 54 V C 3.129 179.212 176.094 -0.020 0.000 1.053 54 V CA 2.298 64.585 62.300 -0.022 0.000 1.027 54 V CB -0.654 31.153 31.823 -0.027 0.000 0.646 54 V HN 0.375 nan 8.190 nan 0.000 0.447 55 S N -0.342 115.347 115.700 -0.018 0.000 2.383 55 S HA -0.182 4.288 4.470 0.000 0.000 0.229 55 S C 1.964 176.557 174.600 -0.013 0.000 1.030 55 S CA 1.610 59.800 58.200 -0.016 0.000 1.002 55 S CB -0.235 62.957 63.200 -0.014 0.000 0.829 55 S HN 0.405 nan 8.310 nan 0.000 0.467 56 V N 1.804 121.711 119.914 -0.012 0.000 2.307 56 V HA -0.171 3.949 4.120 0.000 0.000 0.245 56 V C 2.647 178.734 176.094 -0.011 0.000 1.045 56 V CA 1.651 63.945 62.300 -0.010 0.000 1.024 56 V CB -1.251 30.567 31.823 -0.008 0.000 0.651 56 V HN 0.536 nan 8.190 nan 0.000 0.449 57 A N -0.035 122.777 122.820 -0.013 0.000 1.908 57 A HA -0.256 4.064 4.320 0.000 0.000 0.218 57 A C 2.355 179.929 177.584 -0.016 0.000 1.181 57 A CA 1.898 53.927 52.037 -0.014 0.000 0.627 57 A CB -0.571 18.419 19.000 -0.017 0.000 0.818 57 A HN 0.493 nan 8.150 nan 0.000 0.445 58 R N -0.547 119.942 120.500 -0.018 0.000 2.159 58 R HA -0.100 4.240 4.340 0.000 0.000 0.237 58 R C 1.345 177.635 176.300 -0.016 0.000 1.131 58 R CA 1.258 57.346 56.100 -0.019 0.000 0.982 58 R CB -0.139 30.149 30.300 -0.020 0.000 0.868 58 R HN 0.521 nan 8.270 nan 0.000 0.453 59 E N 0.201 120.393 120.200 -0.014 0.000 2.442 59 E HA 0.038 4.388 4.350 0.000 0.000 0.195 59 E C 0.416 177.009 176.600 -0.012 0.000 1.030 59 E CA 0.189 56.581 56.400 -0.012 0.000 0.869 59 E CB 0.309 30.003 29.700 -0.010 0.000 0.857 59 E HN 0.160 nan 8.360 nan 0.000 0.505 60 I N 2.390 122.953 120.570 -0.012 0.000 2.421 60 I HA 0.118 4.288 4.170 0.000 0.000 0.291 60 I C 0.396 176.506 176.117 -0.012 0.000 1.089 60 I CA 0.329 61.623 61.300 -0.010 0.000 1.354 60 I CB -0.144 37.851 38.000 -0.008 0.000 1.413 60 I HN -0.034 nan 8.210 nan 0.000 0.513 61 E N 7.130 127.323 120.200 -0.012 0.000 2.331 61 E HA 0.649 4.999 4.350 0.000 0.000 0.275 61 E C -1.762 174.831 176.600 -0.011 0.000 0.895 61 E CA -0.649 55.742 56.400 -0.014 0.000 0.753 61 E CB 2.333 32.023 29.700 -0.017 0.000 1.216 61 E HN 0.447 nan 8.360 nan 0.000 0.434 62 L N 3.010 124.227 121.223 -0.011 0.000 2.341 62 L HA 0.398 4.738 4.340 0.000 0.000 0.267 62 L C 1.181 178.047 176.870 -0.007 0.000 1.009 62 L CA -0.631 54.206 54.840 -0.004 0.000 0.819 62 L CB 1.858 43.920 42.059 0.004 0.000 1.323 62 L HN 0.762 nan 8.230 nan 0.000 0.425 63 E N 0.607 120.806 120.200 -0.001 0.000 2.033 63 E HA -0.139 4.211 4.350 0.000 0.000 0.189 63 E C 0.448 177.050 176.600 0.003 0.000 0.979 63 E CA 0.358 56.757 56.400 -0.002 0.000 0.802 63 E CB 0.278 29.979 29.700 0.002 0.000 0.763 63 E HN 0.676 nan 8.360 nan 0.000 0.449 64 D N 0.946 121.360 120.400 0.023 0.000 2.472 64 D HA -0.082 4.558 4.640 0.000 0.000 0.248 64 D C 0.653 176.971 176.300 0.030 0.000 1.174 64 D CA 0.194 54.225 54.000 0.052 0.000 0.883 64 D CB 0.904 41.752 40.800 0.081 0.000 1.149 64 D HN 0.096 nan 8.370 nan 0.000 0.488 65 K N 3.602 123.992 120.400 -0.017 0.000 2.148 65 K HA -0.122 4.198 4.320 0.000 0.000 0.204 65 K C 1.866 178.339 176.600 -0.211 0.000 1.050 65 K CA 0.886 57.075 56.287 -0.164 0.000 0.942 65 K CB -0.112 32.203 32.500 -0.308 0.000 0.724 65 K HN 0.481 nan 8.250 nan 0.000 0.446 66 F N 1.948 121.887 119.950 -0.018 0.000 2.187 66 F HA -0.038 4.489 4.527 0.000 0.000 0.295 66 F C 2.321 178.111 175.800 -0.017 0.000 1.091 66 F CA 0.977 58.964 58.000 -0.021 0.000 1.308 66 F CB -0.289 38.698 39.000 -0.022 0.000 1.030 66 F HN 0.054 nan 8.300 nan 0.000 0.487 67 E N 0.038 120.338 120.200 0.167 0.000 2.110 67 E HA -0.240 4.110 4.350 0.000 0.000 0.193 67 E C 1.758 178.385 176.600 0.044 0.000 0.988 67 E CA 1.273 57.724 56.400 0.086 0.000 0.804 67 E CB -0.379 29.360 29.700 0.064 0.000 0.745 67 E HN 0.308 nan 8.360 nan 0.000 0.458 68 N N 0.941 119.653 118.700 0.020 0.000 2.069 68 N HA -0.179 4.561 4.740 0.000 0.000 0.191 68 N C 1.770 177.271 175.510 -0.015 0.000 1.031 68 N CA 1.426 54.471 53.050 -0.009 0.000 0.852 68 N CB -0.045 38.423 38.487 -0.032 0.000 1.018 68 N HN 0.066 nan 8.380 nan 0.000 0.423 69 M N -0.658 118.927 119.600 -0.026 0.000 2.082 69 M HA -0.112 4.368 4.480 0.000 0.000 0.258 69 M C 2.198 178.503 176.300 0.008 0.000 1.069 69 M CA 1.942 57.230 55.300 -0.020 0.000 1.102 69 M CB -0.749 31.833 32.600 -0.030 0.000 1.336 69 M HN 0.339 nan 8.290 nan 0.000 0.404 70 G N -0.437 108.382 108.800 0.032 0.000 2.432 70 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 70 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 70 G C 1.602 176.512 174.900 0.016 0.000 1.135 70 G CA 0.983 46.100 45.100 0.029 0.000 0.767 70 G HN 0.563 nan 8.290 nan 0.000 0.550 71 A N 0.028 122.855 122.820 0.011 0.000 1.898 71 A HA -0.014 4.306 4.320 0.000 0.000 0.216 71 A C 2.401 179.984 177.584 -0.003 0.000 1.181 71 A CA 1.754 53.793 52.037 0.004 0.000 0.620 71 A CB -0.277 18.723 19.000 0.000 0.000 0.819 71 A HN 0.287 nan 8.150 nan 0.000 0.442 72 Q N -0.592 119.203 119.800 -0.008 0.000 2.167 72 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 72 Q C 2.077 178.070 176.000 -0.011 0.000 0.970 72 Q CA 1.271 57.066 55.803 -0.014 0.000 0.855 72 Q CB -0.511 28.214 28.738 -0.022 0.000 0.911 72 Q HN 0.773 nan 8.270 nan 0.000 0.438 73 M N -0.574 119.023 119.600 -0.004 0.000 2.077 73 M HA -0.123 4.357 4.480 0.000 0.000 0.261 73 M C 2.239 178.542 176.300 0.004 0.000 1.070 73 M CA 1.173 56.474 55.300 0.001 0.000 1.125 73 M CB -0.462 32.143 32.600 0.009 0.000 1.339 73 M HN 0.057 nan 8.290 nan 0.000 0.409 74 V N 0.371 120.289 119.914 0.007 0.000 2.626 74 V HA -0.237 3.883 4.120 0.000 0.000 0.252 74 V C 1.993 178.087 176.094 0.001 0.000 1.067 74 V CA 1.858 64.163 62.300 0.010 0.000 1.081 74 V CB -0.456 31.375 31.823 0.013 0.000 0.686 74 V HN 0.410 nan 8.190 nan 0.000 0.468 75 K N -0.350 120.045 120.400 -0.008 0.000 2.280 75 K HA -0.133 4.187 4.320 0.000 0.000 0.202 75 K C 1.985 178.566 176.600 -0.031 0.000 1.047 75 K CA 1.224 57.500 56.287 -0.018 0.000 0.942 75 K CB -0.048 32.439 32.500 -0.021 0.000 0.739 75 K HN 0.445 nan 8.250 nan 0.000 0.457 76 E N 0.127 120.310 120.200 -0.028 0.000 2.338 76 E HA -0.122 4.228 4.350 0.000 0.000 0.197 76 E C 1.782 178.339 176.600 -0.072 0.000 1.007 76 E CA 0.615 56.986 56.400 -0.048 0.000 0.849 76 E CB 0.119 29.803 29.700 -0.026 0.000 0.774 76 E HN 0.106 nan 8.360 nan 0.000 0.506 77 V N 1.166 121.061 119.914 -0.032 0.000 2.283 77 V HA -0.204 3.917 4.120 0.000 0.000 0.243 77 V C 2.438 178.492 176.094 -0.066 0.000 1.039 77 V CA 1.702 63.991 62.300 -0.017 0.000 1.016 77 V CB -0.785 31.062 31.823 0.040 0.000 0.650 77 V HN 0.234 nan 8.190 nan 0.000 0.449 78 A N 0.791 123.583 122.820 -0.046 0.000 1.908 78 A HA -0.240 4.080 4.320 0.000 0.000 0.218 78 A C 2.511 180.037 177.584 -0.098 0.000 1.181 78 A CA 2.628 54.635 52.037 -0.050 0.000 0.627 78 A CB -0.771 18.210 19.000 -0.033 0.000 0.818 78 A HN 0.693 nan 8.150 nan 0.000 0.445 79 S N -0.777 114.853 115.700 -0.116 0.000 2.470 79 S HA -0.017 4.453 4.470 0.000 0.000 0.225 79 S C 1.749 176.226 174.600 -0.204 0.000 1.006 79 S CA 1.101 59.227 58.200 -0.125 0.000 0.934 79 S CB -0.140 63.005 63.200 -0.092 0.000 0.778 79 S HN 0.580 nan 8.310 nan 0.000 0.517 80 K N 1.710 121.901 120.400 -0.349 0.000 2.031 80 K HA 0.245 4.565 4.320 0.000 0.000 0.205 80 K C 2.573 178.734 176.600 -0.731 0.000 1.049 80 K CA 1.008 56.897 56.287 -0.664 0.000 0.939 80 K CB -0.572 31.265 32.500 -1.105 0.000 0.717 80 K HN 0.417 nan 8.250 nan 0.000 0.438 81 A N 1.923 124.431 122.820 -0.522 0.000 1.892 81 A HA -0.296 4.024 4.320 0.000 0.000 0.218 81 A C 2.003 179.550 177.584 -0.063 0.000 1.188 81 A CA 2.259 54.229 52.037 -0.112 0.000 0.631 81 A CB -0.818 18.189 19.000 0.012 0.000 0.822 81 A HN 0.313 nan 8.150 nan 0.000 0.447 82 N N 0.142 118.787 118.700 -0.092 0.000 2.084 82 N HA -0.143 4.598 4.740 0.000 0.000 0.190 82 N C 1.173 176.660 175.510 -0.038 0.000 1.030 82 N CA 1.880 54.900 53.050 -0.050 0.000 0.849 82 N CB -0.356 38.097 38.487 -0.058 0.000 1.012 82 N HN 0.422 nan 8.380 nan 0.000 0.423 83 D N -0.258 120.096 120.400 -0.077 0.000 2.144 83 D HA -0.054 4.587 4.640 0.000 0.000 0.199 83 D C 1.620 177.916 176.300 -0.006 0.000 0.984 83 D CA 1.257 55.228 54.000 -0.048 0.000 0.834 83 D CB -0.413 40.339 40.800 -0.080 0.000 0.955 83 D HN 0.433 nan 8.370 nan 0.000 0.465 84 A N 0.083 122.904 122.820 0.001 0.000 1.975 84 A HA 0.311 4.631 4.320 0.000 0.000 0.215 84 A C 2.008 179.649 177.584 0.096 0.000 1.170 84 A CA 1.661 53.750 52.037 0.087 0.000 0.656 84 A CB 0.103 19.236 19.000 0.222 0.000 0.821 84 A HN 0.235 nan 8.150 nan 0.000 0.449 85 A N -3.121 119.759 122.820 0.101 0.000 2.242 85 A HA 0.468 4.788 4.320 0.000 0.000 0.205 85 A C 1.639 179.343 177.584 0.200 0.000 1.353 85 A CA 1.053 53.165 52.037 0.125 0.000 1.005 85 A CB -0.240 18.828 19.000 0.113 0.000 1.127 85 A HN 1.850 nan 8.150 nan 0.000 0.498 86 G N -0.392 108.485 108.800 0.128 0.000 2.160 86 G HA2 -0.113 3.847 3.960 0.000 0.000 0.251 86 G HA3 -0.113 3.847 3.960 0.000 0.000 0.251 86 G C -0.252 174.650 174.900 0.002 0.000 1.008 86 G CA 0.779 45.915 45.100 0.059 0.000 0.724 86 G HN 0.915 nan 8.290 nan 0.000 0.514 87 D N -2.809 117.614 120.400 0.039 0.000 2.755 87 D HA 0.567 5.207 4.640 0.000 0.000 0.277 87 D C 0.869 177.189 176.300 0.033 0.000 1.261 87 D CA 1.333 55.344 54.000 0.019 0.000 0.759 87 D CB 0.308 41.132 40.800 0.040 0.000 1.279 87 D HN 1.413 nan 8.370 nan 0.000 0.420 88 G N 0.042 108.856 108.800 0.024 0.000 2.141 88 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 88 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 88 G C 0.983 175.899 174.900 0.028 0.000 0.982 88 G CA 1.639 46.758 45.100 0.032 0.000 0.662 88 G HN 1.006 nan 8.290 nan 0.000 0.527 89 T N -3.022 111.539 114.554 0.012 0.000 2.904 89 T HA -0.014 4.336 4.350 0.000 0.000 0.267 89 T C 2.208 176.913 174.700 0.008 0.000 1.059 89 T CA 2.448 64.551 62.100 0.004 0.000 1.137 89 T CB -0.378 68.482 68.868 -0.014 0.000 0.879 89 T HN 0.276 nan 8.240 nan 0.000 0.467 90 T N 1.963 116.522 114.554 0.007 0.000 2.770 90 T HA -0.050 4.300 4.350 0.000 0.000 0.263 90 T C 2.238 176.947 174.700 0.015 0.000 1.039 90 T CA 1.680 63.784 62.100 0.008 0.000 1.142 90 T CB -0.948 67.922 68.868 0.004 0.000 0.868 90 T HN 0.469 nan 8.240 nan 0.000 0.435 91 T N 2.382 116.948 114.554 0.019 0.000 2.624 91 T HA -0.193 4.157 4.350 0.000 0.000 0.268 91 T C 2.358 177.077 174.700 0.032 0.000 1.041 91 T CA 1.521 63.636 62.100 0.025 0.000 1.159 91 T CB -0.689 68.196 68.868 0.028 0.000 0.863 91 T HN 0.451 nan 8.240 nan 0.000 0.434 92 A N 0.979 123.823 122.820 0.040 0.000 1.940 92 A HA -0.144 4.176 4.320 0.000 0.000 0.219 92 A C 2.568 180.177 177.584 0.042 0.000 1.176 92 A CA 2.195 54.264 52.037 0.054 0.000 0.631 92 A CB -1.183 17.862 19.000 0.074 0.000 0.814 92 A HN 0.509 nan 8.150 nan 0.000 0.446 93 T N -0.654 113.916 114.554 0.027 0.000 2.857 93 T HA -0.091 4.259 4.350 0.000 0.000 0.266 93 T C 1.957 176.669 174.700 0.020 0.000 1.048 93 T CA 1.488 63.601 62.100 0.021 0.000 1.139 93 T CB -0.476 68.399 68.868 0.011 0.000 0.874 93 T HN 0.518 nan 8.240 nan 0.000 0.455 94 V N 1.098 121.023 119.914 0.019 0.000 2.427 94 V HA -0.060 4.060 4.120 0.000 0.000 0.248 94 V C 2.154 178.259 176.094 0.020 0.000 1.051 94 V CA 1.424 63.734 62.300 0.017 0.000 1.048 94 V CB -0.782 31.049 31.823 0.014 0.000 0.666 94 V HN 0.471 nan 8.190 nan 0.000 0.456 95 L N 0.628 121.865 121.223 0.024 0.000 1.989 95 L HA -0.109 4.231 4.340 0.000 0.000 0.211 95 L C 3.051 179.936 176.870 0.026 0.000 1.071 95 L CA 2.045 56.900 54.840 0.025 0.000 0.749 95 L CB -1.072 41.006 42.059 0.031 0.000 0.890 95 L HN 0.462 nan 8.230 nan 0.000 0.431 96 A N -0.471 122.367 122.820 0.031 0.000 1.873 96 A HA -0.346 3.974 4.320 0.000 0.000 0.218 96 A C 2.261 179.858 177.584 0.023 0.000 1.193 96 A CA 2.281 54.336 52.037 0.030 0.000 0.629 96 A CB -0.850 18.171 19.000 0.034 0.000 0.826 96 A HN 0.555 nan 8.150 nan 0.000 0.447 97 Q N -0.589 119.223 119.800 0.020 0.000 2.061 97 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 97 Q C 2.204 178.213 176.000 0.015 0.000 0.984 97 Q CA 2.073 57.885 55.803 0.016 0.000 0.846 97 Q CB -0.400 28.346 28.738 0.013 0.000 0.902 97 Q HN 0.599 nan 8.270 nan 0.000 0.421 98 A N 0.640 123.469 122.820 0.014 0.000 1.902 98 A HA -0.171 4.149 4.320 0.000 0.000 0.217 98 A C 2.010 179.602 177.584 0.013 0.000 1.181 98 A CA 1.554 53.599 52.037 0.013 0.000 0.623 98 A CB -0.662 18.345 19.000 0.013 0.000 0.818 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 I N -0.502 120.077 120.570 0.015 0.000 2.202 99 I HA -0.230 3.940 4.170 0.000 0.000 0.242 99 I C 2.301 178.426 176.117 0.014 0.000 1.091 99 I CA 1.222 62.530 61.300 0.014 0.000 1.368 99 I CB -0.312 37.697 38.000 0.016 0.000 1.058 99 I HN 0.285 nan 8.210 nan 0.000 0.410 100 I N 0.236 120.815 120.570 0.016 0.000 2.163 100 I HA -0.303 3.868 4.170 0.000 0.000 0.243 100 I C 2.574 178.699 176.117 0.013 0.000 1.085 100 I CA 1.630 62.939 61.300 0.016 0.000 1.347 100 I CB -0.616 37.394 38.000 0.017 0.000 1.044 100 I HN 0.234 nan 8.210 nan 0.000 0.408 101 T N 0.246 114.807 114.554 0.012 0.000 2.652 101 T HA -0.184 4.166 4.350 0.000 0.000 0.267 101 T C 1.796 176.501 174.700 0.009 0.000 1.039 101 T CA 1.456 63.562 62.100 0.010 0.000 1.153 101 T CB -0.185 68.689 68.868 0.009 0.000 0.863 101 T HN 0.330 nan 8.240 nan 0.000 0.428 102 E N 0.394 120.600 120.200 0.009 0.000 2.158 102 E HA 0.054 4.404 4.350 0.000 0.000 0.191 102 E C 2.537 179.142 176.600 0.008 0.000 0.982 102 E CA 0.716 57.120 56.400 0.008 0.000 0.823 102 E CB -0.595 29.109 29.700 0.007 0.000 0.766 102 E HN 0.558 nan 8.360 nan 0.000 0.468 103 G N 1.884 110.689 108.800 0.009 0.000 2.433 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 103 G C 1.721 176.627 174.900 0.010 0.000 1.186 103 G CA 0.487 45.592 45.100 0.010 0.000 0.779 103 G HN 0.159 nan 8.290 nan 0.000 0.543 104 L N -0.135 121.094 121.223 0.010 0.000 2.191 104 L HA -0.046 4.294 4.340 0.000 0.000 0.212 104 L C 2.844 179.719 176.870 0.008 0.000 1.103 104 L CA 1.086 55.932 54.840 0.010 0.000 0.769 104 L CB -0.295 41.770 42.059 0.010 0.000 0.908 104 L HN 0.184 nan 8.230 nan 0.000 0.438 105 K N 0.006 120.410 120.400 0.007 0.000 2.155 105 K HA -0.060 4.260 4.320 0.000 0.000 0.203 105 K C 2.235 178.838 176.600 0.005 0.000 1.052 105 K CA 1.027 57.317 56.287 0.006 0.000 0.948 105 K CB -0.048 32.455 32.500 0.005 0.000 0.728 105 K HN 0.282 nan 8.250 nan 0.000 0.448 106 A N 0.631 123.455 122.820 0.006 0.000 1.929 106 A HA -0.079 4.241 4.320 0.000 0.000 0.216 106 A C 2.211 179.799 177.584 0.006 0.000 1.176 106 A CA 1.019 53.059 52.037 0.006 0.000 0.628 106 A CB -0.403 18.601 19.000 0.006 0.000 0.816 106 A HN 0.054 nan 8.150 nan 0.000 0.444 107 V N 0.064 119.983 119.914 0.008 0.000 2.295 107 V HA -0.268 3.852 4.120 0.000 0.000 0.246 107 V C 3.062 179.160 176.094 0.008 0.000 1.049 107 V CA 1.944 64.250 62.300 0.009 0.000 1.024 107 V CB -1.266 30.563 31.823 0.011 0.000 0.648 107 V HN 0.595 nan 8.190 nan 0.000 0.447 108 A N -0.027 122.797 122.820 0.007 0.000 1.978 108 A HA -0.128 4.192 4.320 0.000 0.000 0.220 108 A C 2.260 179.846 177.584 0.004 0.000 1.170 108 A CA 2.023 54.063 52.037 0.005 0.000 0.636 108 A CB -0.627 18.375 19.000 0.004 0.000 0.810 108 A HN 0.623 nan 8.150 nan 0.000 0.448 109 A N -2.237 120.585 122.820 0.004 0.000 2.206 109 A HA 0.406 4.726 4.320 0.000 0.000 0.211 109 A C 1.719 179.304 177.584 0.003 0.000 1.158 109 A CA 1.327 53.365 52.037 0.003 0.000 0.761 109 A CB -0.644 18.357 19.000 0.003 0.000 0.801 109 A HN 1.840 nan 8.150 nan 0.000 0.473 110 G N -2.172 106.630 108.800 0.004 0.000 2.175 110 G HA2 -0.161 3.799 3.960 0.000 0.000 0.182 110 G HA3 -0.161 3.799 3.960 0.000 0.000 0.182 110 G C 0.113 175.016 174.900 0.005 0.000 1.003 110 G CA 0.026 45.128 45.100 0.004 0.000 0.666 110 G HN 0.299 nan 8.290 nan 0.000 0.506 111 M N 0.902 120.505 119.600 0.005 0.000 2.288 111 M HA 0.300 4.780 4.480 0.000 0.000 0.334 111 M C 0.500 176.805 176.300 0.007 0.000 1.150 111 M CA -0.665 54.638 55.300 0.005 0.000 1.118 111 M CB 0.708 33.311 32.600 0.005 0.000 1.501 111 M HN 0.146 nan 8.290 nan 0.000 0.462 112 N N 3.033 121.737 118.700 0.007 0.000 2.431 112 N HA 0.101 4.841 4.740 0.000 0.000 0.265 112 N C -2.124 173.391 175.510 0.009 0.000 1.184 112 N CA -1.431 51.624 53.050 0.008 0.000 0.943 112 N CB 1.059 39.550 38.487 0.007 0.000 1.080 112 N HN 0.271 nan 8.380 nan 0.000 0.477 113 P HA -0.116 nan 4.420 nan 0.000 0.216 113 P C 1.619 178.926 177.300 0.011 0.000 1.150 113 P CA 1.345 64.453 63.100 0.012 0.000 0.837 113 P CB 0.201 31.911 31.700 0.016 0.000 0.786 114 M N -0.902 118.705 119.600 0.011 0.000 2.175 114 M HA -0.113 4.368 4.480 0.000 0.000 0.264 114 M C 1.421 177.725 176.300 0.007 0.000 1.063 114 M CA 1.572 56.878 55.300 0.010 0.000 1.119 114 M CB -1.603 31.003 32.600 0.010 0.000 1.377 114 M HN -0.014 nan 8.290 nan 0.000 0.415 115 D N 0.689 121.093 120.400 0.007 0.000 2.117 115 D HA -0.029 4.611 4.640 0.000 0.000 0.198 115 D C 2.336 178.639 176.300 0.005 0.000 0.982 115 D CA 0.915 54.918 54.000 0.005 0.000 0.828 115 D CB -0.151 40.652 40.800 0.005 0.000 0.967 115 D HN 0.312 nan 8.370 nan 0.000 0.464 116 L N 0.820 122.047 121.223 0.006 0.000 2.012 116 L HA -0.204 4.136 4.340 0.000 0.000 0.210 116 L C 2.530 179.404 176.870 0.006 0.000 1.073 116 L CA 1.330 56.173 54.840 0.006 0.000 0.748 116 L CB -0.362 41.702 42.059 0.008 0.000 0.891 116 L HN -0.003 nan 8.230 nan 0.000 0.431 117 K N 0.310 120.714 120.400 0.007 0.000 2.097 117 K HA -0.233 4.087 4.320 0.000 0.000 0.206 117 K C 2.309 178.911 176.600 0.003 0.000 1.049 117 K CA 1.325 57.616 56.287 0.006 0.000 0.933 117 K CB -0.000 32.504 32.500 0.007 0.000 0.717 117 K HN 0.079 nan 8.250 nan 0.000 0.442 118 R N -0.083 120.419 120.500 0.003 0.000 2.075 118 R HA -0.065 4.275 4.340 0.000 0.000 0.232 118 R C 2.296 178.596 176.300 -0.000 0.000 1.126 118 R CA 1.696 57.797 56.100 0.001 0.000 0.963 118 R CB -0.625 29.676 30.300 0.002 0.000 0.858 118 R HN 0.375 nan 8.270 nan 0.000 0.435 119 G N 0.933 109.734 108.800 0.001 0.000 2.446 119 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 119 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 119 G C 1.434 176.334 174.900 0.000 0.000 1.168 119 G CA 1.160 46.261 45.100 0.001 0.000 0.771 119 G HN 0.295 nan 8.290 nan 0.000 0.551 120 I N 0.967 121.537 120.570 0.001 0.000 2.179 120 I HA -0.141 4.029 4.170 0.000 0.000 0.242 120 I C 2.310 178.425 176.117 -0.004 0.000 1.088 120 I CA 1.310 62.611 61.300 0.000 0.000 1.357 120 I CB -0.164 37.837 38.000 0.003 0.000 1.051 120 I HN 0.049 nan 8.210 nan 0.000 0.409 121 D N 0.637 121.033 120.400 -0.005 0.000 2.144 121 D HA -0.209 4.431 4.640 0.000 0.000 0.199 121 D C 2.065 178.359 176.300 -0.011 0.000 0.984 121 D CA 1.134 55.127 54.000 -0.011 0.000 0.834 121 D CB -0.196 40.598 40.800 -0.010 0.000 0.955 121 D HN 0.305 nan 8.370 nan 0.000 0.465 122 K N 0.650 121.046 120.400 -0.007 0.000 2.025 122 K HA -0.065 4.255 4.320 0.000 0.000 0.207 122 K C 2.046 178.643 176.600 -0.006 0.000 1.049 122 K CA 1.151 57.434 56.287 -0.006 0.000 0.933 122 K CB -0.008 32.489 32.500 -0.004 0.000 0.714 122 K HN 0.004 nan 8.250 nan 0.000 0.438 123 A N 0.786 123.604 122.820 -0.004 0.000 1.883 123 A HA -0.131 4.189 4.320 0.000 0.000 0.217 123 A C 2.248 179.828 177.584 -0.006 0.000 1.186 123 A CA 1.782 53.817 52.037 -0.003 0.000 0.624 123 A CB -0.811 18.188 19.000 -0.001 0.000 0.822 123 A HN 0.179 nan 8.150 nan 0.000 0.444 124 V N -0.304 119.604 119.914 -0.010 0.000 2.332 124 V HA -0.260 3.860 4.120 0.000 0.000 0.248 124 V C 2.745 178.827 176.094 -0.020 0.000 1.055 124 V CA 2.537 64.827 62.300 -0.016 0.000 1.038 124 V CB -1.269 30.540 31.823 -0.024 0.000 0.651 124 V HN 0.624 nan 8.190 nan 0.000 0.450 125 T N -0.056 114.487 114.554 -0.019 0.000 2.708 125 T HA -0.161 4.189 4.350 0.000 0.000 0.266 125 T C 1.936 176.628 174.700 -0.013 0.000 1.037 125 T CA 1.761 63.849 62.100 -0.019 0.000 1.146 125 T CB -0.202 68.656 68.868 -0.016 0.000 0.865 125 T HN 0.302 nan 8.240 nan 0.000 0.435 126 V N 1.768 121.676 119.914 -0.009 0.000 2.343 126 V HA -0.159 3.961 4.120 0.000 0.000 0.247 126 V C 2.881 178.973 176.094 -0.004 0.000 1.051 126 V CA 1.655 63.951 62.300 -0.005 0.000 1.036 126 V CB -1.255 30.567 31.823 -0.003 0.000 0.654 126 V HN 0.519 nan 8.190 nan 0.000 0.451 127 A N -0.227 122.591 122.820 -0.004 0.000 1.940 127 A HA -0.167 4.154 4.320 0.000 0.000 0.219 127 A C 2.400 179.981 177.584 -0.004 0.000 1.176 127 A CA 2.165 54.201 52.037 -0.002 0.000 0.631 127 A CB -0.648 18.351 19.000 -0.002 0.000 0.814 127 A HN 0.349 nan 8.150 nan 0.000 0.446 128 V N -0.120 119.788 119.914 -0.010 0.000 2.323 128 V HA -0.246 3.874 4.120 0.000 0.000 0.244 128 V C 2.368 178.457 176.094 -0.008 0.000 1.041 128 V CA 2.200 64.493 62.300 -0.012 0.000 1.025 128 V CB -0.855 30.954 31.823 -0.023 0.000 0.656 128 V HN 0.654 nan 8.190 nan 0.000 0.451 129 E N -0.009 120.186 120.200 -0.007 0.000 2.070 129 E HA -0.314 4.036 4.350 0.000 0.000 0.197 129 E C 2.215 178.815 176.600 0.000 0.000 1.004 129 E CA 1.720 58.117 56.400 -0.004 0.000 0.805 129 E CB -0.148 29.550 29.700 -0.003 0.000 0.744 129 E HN 0.549 nan 8.360 nan 0.000 0.451 130 E N 0.558 120.759 120.200 0.001 0.000 2.152 130 E HA -0.136 4.214 4.350 0.000 0.000 0.192 130 E C 1.758 178.362 176.600 0.007 0.000 0.983 130 E CA 0.394 56.796 56.400 0.005 0.000 0.818 130 E CB -0.073 29.630 29.700 0.006 0.000 0.758 130 E HN 0.088 nan 8.360 nan 0.000 0.467 131 L N 0.837 122.063 121.223 0.006 0.000 2.083 131 L HA -0.077 4.263 4.340 0.000 0.000 0.209 131 L C 1.873 178.747 176.870 0.007 0.000 1.083 131 L CA 1.770 56.614 54.840 0.008 0.000 0.752 131 L CB -0.365 41.697 42.059 0.006 0.000 0.899 131 L HN 0.048 nan 8.230 nan 0.000 0.433 132 K N -1.275 119.128 120.400 0.004 0.000 2.097 132 K HA -0.057 4.263 4.320 0.000 0.000 0.205 132 K C 2.028 178.632 176.600 0.006 0.000 1.050 132 K CA 1.107 57.397 56.287 0.004 0.000 0.938 132 K CB -0.196 32.306 32.500 0.002 0.000 0.718 132 K HN 0.374 nan 8.250 nan 0.000 0.442 133 A N 1.123 123.947 122.820 0.006 0.000 1.969 133 A HA -0.079 4.241 4.320 0.000 0.000 0.218 133 A C 1.971 179.561 177.584 0.010 0.000 1.169 133 A CA 1.076 53.117 52.037 0.007 0.000 0.635 133 A CB -0.417 18.587 19.000 0.007 0.000 0.810 133 A HN 0.154 nan 8.150 nan 0.000 0.445 134 L N -0.484 120.746 121.223 0.012 0.000 2.313 134 L HA 0.019 4.359 4.340 0.000 0.000 0.214 134 L C 1.286 178.165 176.870 0.015 0.000 1.119 134 L CA 0.067 54.916 54.840 0.015 0.000 0.809 134 L CB -0.333 41.737 42.059 0.018 0.000 0.933 134 L HN 0.274 nan 8.230 nan 0.000 0.449 135 S N 0.390 116.097 115.700 0.012 0.000 2.544 135 S HA 0.092 4.562 4.470 0.000 0.000 0.290 135 S C 0.011 174.618 174.600 0.011 0.000 1.276 135 S CA -0.422 57.785 58.200 0.012 0.000 1.075 135 S CB 0.429 63.634 63.200 0.009 0.000 0.849 135 S HN -0.041 nan 8.310 nan 0.000 0.494 136 V N 9.268 129.189 119.914 0.012 0.000 2.461 136 V HA 0.287 4.407 4.120 0.000 0.000 0.275 136 V C -1.877 174.222 176.094 0.009 0.000 1.047 136 V CA -1.699 60.608 62.300 0.011 0.000 0.955 136 V CB 0.945 32.776 31.823 0.013 0.000 0.988 136 V HN 0.732 nan 8.190 nan 0.000 0.471 137 P HA 0.142 nan 4.420 nan 0.000 0.272 137 P C -0.582 176.721 177.300 0.005 0.000 1.230 137 P CA -0.306 62.798 63.100 0.005 0.000 0.788 137 P CB 0.477 32.180 31.700 0.005 0.000 0.949 138 C N 2.035 121.337 119.300 0.003 0.000 3.188 138 C HA 0.447 4.907 4.460 0.000 0.000 0.230 138 C C 1.126 176.116 174.990 0.001 0.000 1.239 138 C CA 0.127 59.147 59.018 0.002 0.000 1.494 138 C CB -1.487 26.254 27.740 0.002 0.000 1.798 138 C HN 0.531 nan 8.230 nan 0.000 0.458 139 S N 1.456 117.157 115.700 0.001 0.000 2.599 139 S HA 0.125 4.595 4.470 0.000 0.000 0.236 139 S C 0.280 174.881 174.600 0.001 0.000 1.077 139 S CA 0.197 58.398 58.200 0.001 0.000 0.906 139 S CB 0.118 63.319 63.200 0.001 0.000 0.804 139 S HN 0.943 nan 8.310 nan 0.000 0.497 140 D N 0.988 121.388 120.400 0.001 0.000 2.387 140 D HA 0.327 4.967 4.640 0.000 0.000 0.251 140 D C 1.045 177.346 176.300 0.001 0.000 1.141 140 D CA -0.114 53.887 54.000 0.001 0.000 0.987 140 D CB 0.565 41.366 40.800 0.002 0.000 1.116 140 D HN 0.082 nan 8.370 nan 0.000 0.491 141 S N -0.485 115.215 115.700 0.001 0.000 2.453 141 S HA -0.197 4.273 4.470 0.000 0.000 0.231 141 S C 1.601 176.202 174.600 0.002 0.000 1.005 141 S CA 0.639 58.840 58.200 0.001 0.000 0.949 141 S CB -0.428 62.772 63.200 0.001 0.000 0.774 141 S HN 0.539 nan 8.310 nan 0.000 0.510 142 K N 1.750 122.151 120.400 0.002 0.000 2.009 142 K HA -0.063 4.257 4.320 0.000 0.000 0.210 142 K C 2.403 179.004 176.600 0.003 0.000 1.049 142 K CA 1.353 57.641 56.287 0.002 0.000 0.929 142 K CB -0.733 31.769 32.500 0.003 0.000 0.714 142 K HN 0.436 nan 8.250 nan 0.000 0.440 143 A N 1.399 124.220 122.820 0.003 0.000 1.908 143 A HA -0.172 4.148 4.320 0.000 0.000 0.218 143 A C 2.121 179.706 177.584 0.003 0.000 1.181 143 A CA 1.668 53.707 52.037 0.003 0.000 0.627 143 A CB -0.634 18.369 19.000 0.004 0.000 0.818 143 A HN 0.379 nan 8.150 nan 0.000 0.445 144 I N -0.295 120.276 120.570 0.002 0.000 2.179 144 I HA -0.299 3.871 4.170 0.000 0.000 0.242 144 I C 2.980 179.099 176.117 0.003 0.000 1.088 144 I CA 1.121 62.422 61.300 0.002 0.000 1.357 144 I CB -0.366 37.634 38.000 0.000 0.000 1.051 144 I HN 0.362 nan 8.210 nan 0.000 0.409 145 A N 0.005 122.826 122.820 0.003 0.000 1.902 145 A HA -0.277 4.043 4.320 0.000 0.000 0.217 145 A C 2.270 179.856 177.584 0.003 0.000 1.181 145 A CA 1.690 53.729 52.037 0.003 0.000 0.623 145 A CB -0.689 18.312 19.000 0.002 0.000 0.818 145 A HN 0.446 nan 8.150 nan 0.000 0.443 146 Q N -0.664 119.138 119.800 0.003 0.000 2.045 146 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 146 Q C 2.174 178.176 176.000 0.004 0.000 0.991 146 Q CA 2.114 57.919 55.803 0.003 0.000 0.851 146 Q CB -0.340 28.400 28.738 0.004 0.000 0.911 146 Q HN 0.488 nan 8.270 nan 0.000 0.418 147 V N -0.101 119.816 119.914 0.005 0.000 2.358 147 V HA -0.190 3.930 4.120 0.000 0.000 0.246 147 V C 2.174 178.273 176.094 0.009 0.000 1.047 147 V CA 1.837 64.141 62.300 0.007 0.000 1.035 147 V CB -1.158 30.669 31.823 0.007 0.000 0.658 147 V HN 0.580 nan 8.190 nan 0.000 0.452 148 G N -0.261 108.544 108.800 0.008 0.000 2.476 148 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 148 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 148 G C 1.699 176.604 174.900 0.008 0.000 1.164 148 G CA 1.746 46.851 45.100 0.010 0.000 0.768 148 G HN 0.462 nan 8.290 nan 0.000 0.560 149 T N 1.306 115.863 114.554 0.005 0.000 2.674 149 T HA -0.077 4.273 4.350 0.000 0.000 0.265 149 T C 2.409 177.110 174.700 0.002 0.000 1.039 149 T CA 1.169 63.271 62.100 0.003 0.000 1.150 149 T CB -0.228 68.641 68.868 0.002 0.000 0.864 149 T HN 0.247 nan 8.240 nan 0.000 0.427 150 I N 1.539 122.110 120.570 0.002 0.000 2.194 150 I HA -0.195 3.975 4.170 0.000 0.000 0.246 150 I C 2.383 178.501 176.117 0.003 0.000 1.093 150 I CA 1.198 62.499 61.300 0.001 0.000 1.355 150 I CB -0.343 37.658 38.000 0.001 0.000 1.046 150 I HN 0.209 nan 8.210 nan 0.000 0.413 151 S N 0.488 116.193 115.700 0.008 0.000 2.561 151 S HA 0.130 4.600 4.470 0.000 0.000 0.225 151 S C 1.478 176.083 174.600 0.009 0.000 0.977 151 S CA 0.679 58.887 58.200 0.012 0.000 0.926 151 S CB 0.000 63.214 63.200 0.023 0.000 0.769 151 S HN 0.484 nan 8.310 nan 0.000 0.533 152 A N 1.560 124.384 122.820 0.006 0.000 2.610 152 A HA 0.499 4.819 4.320 0.000 0.000 0.286 152 A C 0.637 178.221 177.584 -0.000 0.000 1.306 152 A CA -0.464 51.575 52.037 0.004 0.000 0.942 152 A CB -0.586 18.418 19.000 0.005 0.000 1.112 152 A HN 0.323 nan 8.150 nan 0.000 0.527 153 N N -0.276 118.423 118.700 -0.002 0.000 2.754 153 N HA -0.219 4.521 4.740 0.000 0.000 0.248 153 N C 0.180 175.687 175.510 -0.006 0.000 1.093 153 N CA 1.160 54.207 53.050 -0.006 0.000 0.699 153 N CB -1.852 36.631 38.487 -0.006 0.000 1.016 153 N HN 0.572 nan 8.380 nan 0.000 0.552 154 S N -1.768 113.930 115.700 -0.005 0.000 3.593 154 S HA -0.217 4.254 4.470 0.000 0.000 0.301 154 S C -0.450 174.148 174.600 -0.003 0.000 1.209 154 S CA 0.719 58.917 58.200 -0.005 0.000 0.878 154 S CB -1.138 62.057 63.200 -0.007 0.000 1.000 154 S HN 0.729 nan 8.310 nan 0.000 0.578 155 D N 1.398 121.797 120.400 -0.002 0.000 2.441 155 D HA 0.295 4.935 4.640 0.000 0.000 0.221 155 D C 1.096 177.396 176.300 -0.000 0.000 1.156 155 D CA -0.306 53.693 54.000 -0.001 0.000 0.896 155 D CB 0.501 41.301 40.800 -0.001 0.000 1.028 155 D HN 0.440 nan 8.370 nan 0.000 0.509 156 E N 1.283 121.483 120.200 -0.000 0.000 2.153 156 E HA -0.140 4.210 4.350 0.000 0.000 0.194 156 E C 1.421 178.022 176.600 0.001 0.000 0.988 156 E CA 0.998 57.398 56.400 0.000 0.000 0.811 156 E CB 0.244 29.944 29.700 -0.000 0.000 0.746 156 E HN 0.497 nan 8.360 nan 0.000 0.466 157 T N 1.081 115.635 114.554 0.001 0.000 2.597 157 T HA -0.195 4.155 4.350 0.000 0.000 0.267 157 T C 2.094 176.795 174.700 0.002 0.000 1.053 157 T CA 1.632 63.733 62.100 0.001 0.000 1.165 157 T CB -0.359 68.510 68.868 0.000 0.000 0.863 157 T HN 0.012 nan 8.240 nan 0.000 0.427 158 V N 1.185 121.101 119.914 0.002 0.000 2.407 158 V HA -0.087 4.033 4.120 0.000 0.000 0.248 158 V C 2.828 178.925 176.094 0.005 0.000 1.055 158 V CA 1.865 64.168 62.300 0.004 0.000 1.049 158 V CB -1.379 30.447 31.823 0.005 0.000 0.662 158 V HN 0.628 nan 8.190 nan 0.000 0.455 159 G N -0.433 108.369 108.800 0.004 0.000 2.421 159 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 159 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 159 G C 1.642 176.544 174.900 0.003 0.000 1.171 159 G CA 1.011 46.113 45.100 0.004 0.000 0.775 159 G HN 0.466 nan 8.290 nan 0.000 0.543 160 K N 0.007 120.408 120.400 0.002 0.000 2.032 160 K HA -0.005 4.315 4.320 0.000 0.000 0.209 160 K C 2.555 179.156 176.600 0.002 0.000 1.048 160 K CA 0.985 57.274 56.287 0.002 0.000 0.927 160 K CB -0.334 32.167 32.500 0.001 0.000 0.712 160 K HN 0.323 nan 8.250 nan 0.000 0.441 161 L N 0.809 122.033 121.223 0.003 0.000 1.990 161 L HA -0.257 4.083 4.340 0.000 0.000 0.213 161 L C 2.501 179.373 176.870 0.003 0.000 1.072 161 L CA 1.523 56.365 54.840 0.003 0.000 0.755 161 L CB -0.364 41.697 42.059 0.003 0.000 0.889 161 L HN 0.269 nan 8.230 nan 0.000 0.432 162 I N -0.653 119.919 120.570 0.004 0.000 2.286 162 I HA -0.270 3.900 4.170 0.000 0.000 0.248 162 I C 2.679 178.797 176.117 0.002 0.000 1.115 162 I CA 1.118 62.420 61.300 0.004 0.000 1.392 162 I CB -0.376 37.628 38.000 0.006 0.000 1.065 162 I HN 0.218 nan 8.210 nan 0.000 0.418 163 A N 0.266 123.087 122.820 0.002 0.000 1.930 163 A HA -0.199 4.121 4.320 0.000 0.000 0.217 163 A C 2.221 179.805 177.584 0.001 0.000 1.175 163 A CA 1.520 53.557 52.037 0.001 0.000 0.627 163 A CB -0.491 18.510 19.000 0.001 0.000 0.815 163 A HN 0.427 nan 8.150 nan 0.000 0.443 164 E N -0.169 120.032 120.200 0.001 0.000 2.072 164 E HA -0.103 4.247 4.350 0.000 0.000 0.191 164 E C 2.351 178.951 176.600 0.001 0.000 0.985 164 E CA 0.898 57.298 56.400 0.001 0.000 0.801 164 E CB -0.302 29.399 29.700 0.001 0.000 0.750 164 E HN 0.607 nan 8.360 nan 0.000 0.452 165 A N 1.308 124.129 122.820 0.001 0.000 1.883 165 A HA -0.203 4.117 4.320 0.000 0.000 0.217 165 A C 2.166 179.750 177.584 -0.000 0.000 1.186 165 A CA 1.512 53.549 52.037 0.001 0.000 0.624 165 A CB -0.486 18.515 19.000 0.001 0.000 0.822 165 A HN 0.154 nan 8.150 nan 0.000 0.444 166 M N -1.192 118.408 119.600 -0.001 0.000 2.374 166 M HA -0.123 4.357 4.480 0.000 0.000 0.264 166 M C 1.645 177.944 176.300 -0.001 0.000 1.067 166 M CA 1.678 56.977 55.300 -0.002 0.000 1.103 166 M CB -0.390 32.208 32.600 -0.003 0.000 1.402 166 M HN 0.492 nan 8.290 nan 0.000 0.444 167 D N 0.357 120.757 120.400 -0.000 0.000 2.234 167 D HA -0.091 4.549 4.640 0.000 0.000 0.205 167 D C 2.023 178.323 176.300 -0.000 0.000 0.962 167 D CA 0.948 54.948 54.000 -0.000 0.000 0.855 167 D CB 0.360 41.160 40.800 0.000 0.000 0.951 167 D HN 0.012 nan 8.370 nan 0.000 0.500 168 K N -0.141 120.259 120.400 0.000 0.000 2.044 168 K HA -0.002 4.318 4.320 0.000 0.000 0.204 168 K C 1.905 178.505 176.600 0.000 0.000 1.049 168 K CA 1.140 57.427 56.287 0.000 0.000 0.945 168 K CB -0.123 32.377 32.500 0.001 0.000 0.724 168 K HN 0.268 nan 8.250 nan 0.000 0.440 169 V N -2.918 116.996 119.914 0.000 0.000 3.578 169 V HA 0.398 4.518 4.120 0.000 0.000 0.290 169 V C 0.526 176.620 176.094 -0.000 0.000 1.376 169 V CA 0.216 62.517 62.300 0.001 0.000 1.083 169 V CB -0.264 31.560 31.823 0.001 0.000 0.911 169 V HN 0.348 nan 8.190 nan 0.000 0.433 170 G N 2.082 110.881 108.800 -0.001 0.000 2.690 170 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 170 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 170 G C 0.149 175.047 174.900 -0.003 0.000 1.277 170 G CA -0.092 45.007 45.100 -0.002 0.000 0.799 170 G HN 0.682 nan 8.290 nan 0.000 0.613 171 K N -0.291 120.106 120.400 -0.004 0.000 2.365 171 K HA 0.062 4.382 4.320 0.000 0.000 0.199 171 K C 0.961 177.555 176.600 -0.010 0.000 1.045 171 K CA 1.506 57.789 56.287 -0.007 0.000 0.962 171 K CB 0.322 32.818 32.500 -0.007 0.000 0.759 171 K HN 0.464 nan 8.250 nan 0.000 0.469 172 E N 1.561 121.756 120.200 -0.007 0.000 2.444 172 E HA 0.096 4.446 4.350 0.000 0.000 0.191 172 E C 0.636 177.233 176.600 -0.005 0.000 1.041 172 E CA -0.006 56.390 56.400 -0.008 0.000 0.883 172 E CB 0.823 30.520 29.700 -0.004 0.000 1.024 172 E HN 0.404 nan 8.360 nan 0.000 0.470 173 G N 0.672 109.469 108.800 -0.004 0.000 2.547 173 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 173 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 173 G C 0.011 174.910 174.900 -0.002 0.000 1.211 173 G CA -0.509 44.590 45.100 -0.001 0.000 0.950 173 G HN -0.038 nan 8.290 nan 0.000 0.504 174 V N 0.570 120.485 119.914 0.002 0.000 2.530 174 V HA 0.367 4.487 4.120 0.000 0.000 0.282 174 V C 0.147 176.241 176.094 -0.001 0.000 1.048 174 V CA 0.060 62.359 62.300 -0.000 0.000 0.997 174 V CB 0.618 32.444 31.823 0.005 0.000 0.987 174 V HN 0.427 nan 8.190 nan 0.000 0.477 175 I N 4.089 124.657 120.570 -0.003 0.000 2.533 175 I HA 0.529 4.699 4.170 0.000 0.000 0.290 175 I C -0.051 176.068 176.117 0.002 0.000 1.056 175 I CA -0.146 61.154 61.300 -0.000 0.000 1.057 175 I CB 2.433 40.432 38.000 -0.001 0.000 1.240 175 I HN 0.595 nan 8.210 nan 0.000 0.423 176 T N 4.516 119.072 114.554 0.003 0.000 2.926 176 T HA 0.695 5.045 4.350 0.000 0.000 0.289 176 T C -0.576 174.127 174.700 0.006 0.000 1.054 176 T CA -0.729 61.374 62.100 0.005 0.000 1.015 176 T CB 2.507 71.376 68.868 0.001 0.000 1.167 176 T HN 0.443 nan 8.240 nan 0.000 0.526 177 V N -1.089 118.829 119.914 0.007 0.000 2.735 177 V HA 0.845 4.966 4.120 0.000 0.000 0.310 177 V C -1.072 175.024 176.094 0.004 0.000 1.061 177 V CA -0.825 61.479 62.300 0.006 0.000 0.913 177 V CB 1.799 33.628 31.823 0.009 0.000 1.005 177 V HN 0.948 nan 8.190 nan 0.000 0.428 178 E N 1.529 121.730 120.200 0.001 0.000 2.410 178 E HA 0.428 4.778 4.350 0.000 0.000 0.269 178 E C -1.577 175.022 176.600 -0.001 0.000 0.937 178 E CA -1.096 55.303 56.400 -0.001 0.000 0.793 178 E CB 1.663 31.362 29.700 -0.003 0.000 1.314 178 E HN 0.789 nan 8.360 nan 0.000 0.447 179 D N 1.136 121.535 120.400 -0.002 0.000 2.488 179 D HA 0.131 4.771 4.640 0.000 0.000 0.238 179 D C 0.204 176.503 176.300 -0.003 0.000 1.138 179 D CA 0.452 54.451 54.000 -0.003 0.000 0.873 179 D CB 0.718 41.515 40.800 -0.004 0.000 1.183 179 D HN 0.496 nan 8.370 nan 0.000 0.458 180 G N 0.145 108.944 108.800 -0.003 0.000 2.572 180 G HA2 0.278 4.238 3.960 0.000 0.000 0.261 180 G HA3 0.278 4.238 3.960 0.000 0.000 0.261 180 G C 1.077 175.975 174.900 -0.003 0.000 1.197 180 G CA -0.138 44.961 45.100 -0.003 0.000 0.870 180 G HN 0.468 nan 8.290 nan 0.000 0.548 181 T N -2.419 112.133 114.554 -0.003 0.000 3.057 181 T HA 0.437 4.787 4.350 0.000 0.000 0.254 181 T C 1.159 175.857 174.700 -0.003 0.000 1.094 181 T CA 0.977 63.075 62.100 -0.004 0.000 1.088 181 T CB 0.269 69.134 68.868 -0.004 0.000 0.934 181 T HN 1.046 nan 8.240 nan 0.000 0.497 182 G N 0.338 109.136 108.800 -0.003 0.000 2.894 182 G HA2 0.456 4.416 3.960 0.000 0.000 0.164 182 G HA3 0.456 4.416 3.960 0.000 0.000 0.164 182 G C -0.104 174.795 174.900 -0.002 0.000 1.180 182 G CA 0.018 45.117 45.100 -0.003 0.000 0.997 182 G HN 0.102 nan 8.290 nan 0.000 0.572 183 L N 0.076 121.297 121.223 -0.002 0.000 2.202 183 L HA 0.379 4.719 4.340 0.000 0.000 0.205 183 L C 0.754 177.623 176.870 -0.002 0.000 1.083 183 L CA 1.180 56.019 54.840 -0.002 0.000 0.790 183 L CB -0.394 41.664 42.059 -0.002 0.000 0.942 183 L HN 0.498 nan 8.230 nan 0.000 0.452 184 Q N 0.425 120.224 119.800 -0.001 0.000 2.226 184 Q HA 0.193 4.533 4.340 0.000 0.000 0.256 184 Q C -0.880 175.120 176.000 -0.001 0.000 0.962 184 Q CA -0.892 54.910 55.803 -0.001 0.000 0.887 184 Q CB 1.447 30.184 28.738 -0.001 0.000 1.282 184 Q HN 0.125 nan 8.270 nan 0.000 0.449 185 D N 1.848 122.247 120.400 -0.001 0.000 2.372 185 D HA 0.100 4.740 4.640 0.000 0.000 0.243 185 D C -0.574 175.726 176.300 -0.000 0.000 1.121 185 D CA 0.409 54.409 54.000 -0.000 0.000 0.898 185 D CB 0.778 41.578 40.800 0.000 0.000 1.202 185 D HN 0.343 nan 8.370 nan 0.000 0.428 186 E N 0.197 120.397 120.200 -0.001 0.000 2.266 186 E HA 0.514 4.864 4.350 0.000 0.000 0.268 186 E C -1.044 175.556 176.600 -0.000 0.000 0.879 186 E CA -0.958 55.442 56.400 -0.001 0.000 0.762 186 E CB 2.452 32.151 29.700 -0.001 0.000 1.199 186 E HN 0.083 nan 8.360 nan 0.000 0.422 187 L N 3.652 124.874 121.223 -0.000 0.000 2.372 187 L HA 0.432 4.772 4.340 0.000 0.000 0.273 187 L C -1.777 175.093 176.870 -0.000 0.000 0.989 187 L CA -0.336 54.504 54.840 0.000 0.000 0.841 187 L CB 1.023 43.082 42.059 0.001 0.000 1.225 187 L HN 0.497 nan 8.230 nan 0.000 0.414 188 D N 3.828 124.228 120.400 -0.000 0.000 2.523 188 D HA 0.503 5.143 4.640 0.000 0.000 0.236 188 D C -1.021 175.279 176.300 0.000 0.000 1.094 188 D CA -0.570 53.430 54.000 -0.000 0.000 0.942 188 D CB 2.184 42.983 40.800 -0.001 0.000 1.447 188 D HN 0.205 nan 8.370 nan 0.000 0.479 189 V N 0.626 120.541 119.914 0.001 0.000 2.357 189 V HA 0.450 4.570 4.120 0.000 0.000 0.284 189 V C 0.454 176.549 176.094 0.002 0.000 1.018 189 V CA -0.767 61.535 62.300 0.002 0.000 0.841 189 V CB 1.081 32.905 31.823 0.002 0.000 0.991 189 V HN 0.604 nan 8.190 nan 0.000 0.437 190 V N 1.641 121.556 119.914 0.003 0.000 2.994 190 V HA 0.689 4.809 4.120 0.000 0.000 0.318 190 V C 0.008 176.105 176.094 0.006 0.000 1.085 190 V CA -0.968 61.334 62.300 0.003 0.000 0.998 190 V CB 1.908 33.732 31.823 0.002 0.000 1.063 190 V HN 0.675 nan 8.190 nan 0.000 0.447 191 E N 1.519 121.723 120.200 0.007 0.000 2.417 191 E HA 0.564 4.914 4.350 0.000 0.000 0.261 191 E C 0.311 176.920 176.600 0.015 0.000 1.000 191 E CA 1.111 57.517 56.400 0.010 0.000 0.919 191 E CB 0.812 30.517 29.700 0.010 0.000 0.955 191 E HN 1.236 nan 8.360 nan 0.000 0.455 192 G N 1.279 110.092 108.800 0.021 0.000 2.342 192 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 192 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 192 G C -1.303 173.622 174.900 0.042 0.000 1.313 192 G CA -0.693 44.425 45.100 0.031 0.000 0.830 192 G HN 0.399 nan 8.290 nan 0.000 0.506 193 M N -0.098 119.538 119.600 0.061 0.000 2.605 193 M HA 0.494 4.974 4.480 0.000 0.000 0.281 193 M C -2.103 174.260 176.300 0.105 0.000 1.166 193 M CA -0.597 54.756 55.300 0.089 0.000 0.875 193 M CB 2.502 35.175 32.600 0.120 0.000 1.732 193 M HN 0.735 nan 8.290 nan 0.000 0.504 194 Q N 3.208 123.070 119.800 0.104 0.000 2.356 194 Q HA 0.741 5.081 4.340 0.000 0.000 0.270 194 Q C -2.086 174.001 176.000 0.146 0.000 1.058 194 Q CA -0.640 55.192 55.803 0.048 0.000 0.802 194 Q CB 2.156 30.891 28.738 -0.005 0.000 1.303 194 Q HN 0.561 nan 8.270 nan 0.000 0.444 195 F N -0.212 119.741 119.950 0.006 0.000 2.613 195 F HA 0.493 5.020 4.527 0.000 0.000 0.314 195 F C -0.605 175.198 175.800 0.006 0.000 1.075 195 F CA -1.173 56.831 58.000 0.007 0.000 0.945 195 F CB 1.193 40.199 39.000 0.010 0.000 1.310 195 F HN 0.334 nan 8.300 nan 0.000 0.467 196 D N 3.125 123.640 120.400 0.192 0.000 2.801 196 D HA 0.151 4.791 4.640 0.000 0.000 0.232 196 D C -0.321 176.037 176.300 0.097 0.000 1.128 196 D CA 0.269 54.316 54.000 0.077 0.000 1.003 196 D CB -0.036 40.813 40.800 0.082 0.000 1.110 196 D HN 0.280 nan 8.370 nan 0.000 0.477 197 R N 0.149 120.655 120.500 0.010 0.000 2.564 197 R HA 0.507 4.848 4.340 0.000 0.000 0.284 197 R C 0.284 176.514 176.300 -0.115 0.000 1.031 197 R CA -0.721 55.397 56.100 0.030 0.000 0.904 197 R CB 2.109 32.560 30.300 0.250 0.000 1.199 197 R HN 0.162 nan 8.270 nan 0.000 0.443 198 G N 1.012 109.735 108.800 -0.127 0.000 2.613 198 G HA2 0.443 4.403 3.960 0.000 0.000 0.303 198 G HA3 0.443 4.403 3.960 0.000 0.000 0.303 198 G C -0.591 174.226 174.900 -0.138 0.000 1.312 198 G CA -0.543 44.408 45.100 -0.249 0.000 1.036 198 G HN 0.449 nan 8.290 nan 0.000 0.513 199 Y N -1.505 118.839 120.300 0.074 0.000 2.426 199 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 199 Y C 1.169 177.173 175.900 0.174 0.000 1.256 199 Y CA -0.891 57.312 58.100 0.172 0.000 1.451 199 Y CB 0.468 39.070 38.460 0.238 0.000 1.342 199 Y HN 0.161 nan 8.280 nan 0.000 0.600 200 L N 1.369 122.894 121.223 0.504 0.000 2.529 200 L HA 0.159 4.499 4.340 0.000 0.000 0.223 200 L C 0.385 177.399 176.870 0.241 0.000 1.113 200 L CA 0.569 55.603 54.840 0.324 0.000 0.861 200 L CB -0.102 42.141 42.059 0.306 0.000 1.012 200 L HN 0.821 nan 8.230 nan 0.000 0.461 201 S N -2.726 113.091 115.700 0.195 0.000 2.536 201 S HA 0.423 4.893 4.470 0.000 0.000 0.271 201 S C -2.461 171.984 174.600 -0.258 0.000 1.134 201 S CA -1.124 57.024 58.200 -0.086 0.000 0.897 201 S CB 1.894 64.915 63.200 -0.299 0.000 1.094 201 S HN -0.274 nan 8.310 nan 0.000 0.473 202 P HA -0.037 nan 4.420 nan 0.000 0.221 202 P C 0.577 177.501 177.300 -0.626 0.000 1.145 202 P CA 1.003 63.714 63.100 -0.650 0.000 0.795 202 P CB -0.221 31.186 31.700 -0.489 0.000 0.775 203 Y N -2.125 117.926 120.300 -0.414 0.000 2.403 203 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 203 Y C 1.863 177.606 175.900 -0.262 0.000 1.143 203 Y CA 0.753 58.651 58.100 -0.336 0.000 1.257 203 Y CB -1.388 36.870 38.460 -0.337 0.000 0.984 203 Y HN -0.071 nan 8.280 nan 0.000 0.550 204 F N -0.146 119.779 119.950 -0.042 0.000 2.546 204 F HA -0.048 4.479 4.527 0.000 0.000 0.298 204 F C 1.005 176.735 175.800 -0.116 0.000 1.120 204 F CA -0.383 57.583 58.000 -0.057 0.000 1.456 204 F CB -1.187 37.794 39.000 -0.032 0.000 1.088 204 F HN -0.129 nan 8.300 nan 0.000 0.572 205 I N 2.479 122.996 120.570 -0.088 0.000 2.664 205 I HA -0.158 4.012 4.170 0.000 0.000 0.284 205 I C 1.032 177.137 176.117 -0.020 0.000 1.154 205 I CA 0.222 61.454 61.300 -0.113 0.000 1.402 205 I CB 0.211 38.074 38.000 -0.230 0.000 1.395 205 I HN 0.149 nan 8.210 nan 0.000 0.545 206 N N 5.507 124.212 118.700 0.008 0.000 2.282 206 N HA 0.003 4.743 4.740 0.000 0.000 0.185 206 N C 0.082 175.593 175.510 0.003 0.000 1.099 206 N CA 0.167 53.226 53.050 0.015 0.000 0.878 206 N CB 0.319 38.821 38.487 0.025 0.000 0.993 206 N HN 0.408 nan 8.380 nan 0.000 0.481 207 K N 1.317 121.716 120.400 -0.002 0.000 2.602 207 K HA 0.273 4.593 4.320 0.000 0.000 0.201 207 K C -2.006 174.588 176.600 -0.010 0.000 1.070 207 K CA -1.768 54.517 56.287 -0.003 0.000 1.026 207 K CB 1.671 34.173 32.500 0.003 0.000 1.534 207 K HN 0.034 nan 8.250 nan 0.000 0.560 208 P HA -0.173 nan 4.420 nan 0.000 0.224 208 P C 0.220 177.510 177.300 -0.016 0.000 1.142 208 P CA 1.149 64.236 63.100 -0.023 0.000 0.778 208 P CB 0.435 32.122 31.700 -0.022 0.000 0.764 209 E N -0.589 119.605 120.200 -0.011 0.000 2.107 209 E HA -0.057 4.293 4.350 0.000 0.000 0.191 209 E C 1.595 178.188 176.600 -0.012 0.000 0.982 209 E CA 1.361 57.754 56.400 -0.012 0.000 0.809 209 E CB -0.968 28.726 29.700 -0.009 0.000 0.756 209 E HN 0.201 nan 8.360 nan 0.000 0.459 210 T N -0.699 113.852 114.554 -0.004 0.000 3.086 210 T HA 0.218 4.568 4.350 0.000 0.000 0.250 210 T C 1.111 175.821 174.700 0.016 0.000 1.074 210 T CA 0.372 62.473 62.100 0.002 0.000 0.988 210 T CB 0.371 69.245 68.868 0.010 0.000 0.988 210 T HN 0.360 nan 8.240 nan 0.000 0.530 211 G N 1.809 110.615 108.800 0.010 0.000 2.341 211 G HA2 -0.058 3.902 3.960 0.000 0.000 0.292 211 G HA3 -0.058 3.902 3.960 0.000 0.000 0.292 211 G C 0.139 175.080 174.900 0.069 0.000 1.021 211 G CA 0.231 45.344 45.100 0.022 0.000 0.905 211 G HN 0.894 nan 8.290 nan 0.000 0.508 212 A N -1.452 121.397 122.820 0.048 0.000 2.387 212 A HA 0.916 5.236 4.320 0.000 0.000 0.303 212 A C -0.239 177.375 177.584 0.049 0.000 1.145 212 A CA -0.359 51.730 52.037 0.086 0.000 0.801 212 A CB 2.095 21.135 19.000 0.067 0.000 1.342 212 A HN 1.124 nan 8.150 nan 0.000 0.440 213 V N 1.033 120.998 119.914 0.085 0.000 2.417 213 V HA 0.494 4.614 4.120 0.000 0.000 0.291 213 V C -0.147 175.972 176.094 0.042 0.000 1.024 213 V CA -0.364 61.973 62.300 0.062 0.000 0.861 213 V CB 1.206 33.089 31.823 0.101 0.000 0.985 213 V HN 0.917 nan 8.190 nan 0.000 0.436 214 E N 4.484 124.698 120.200 0.023 0.000 2.224 214 E HA 0.683 5.033 4.350 0.000 0.000 0.265 214 E C -1.721 174.879 176.600 -0.000 0.000 0.878 214 E CA -0.596 55.809 56.400 0.009 0.000 0.759 214 E CB 1.783 31.487 29.700 0.006 0.000 1.164 214 E HN 0.606 nan 8.360 nan 0.000 0.414 215 L N 3.250 124.468 121.223 -0.009 0.000 2.386 215 L HA 0.487 4.827 4.340 0.000 0.000 0.271 215 L C -0.489 176.364 176.870 -0.029 0.000 0.993 215 L CA -0.784 54.044 54.840 -0.020 0.000 0.819 215 L CB 2.100 44.144 42.059 -0.025 0.000 1.294 215 L HN 0.459 nan 8.230 nan 0.000 0.414 216 E N 1.441 121.619 120.200 -0.037 0.000 2.151 216 E HA 0.312 4.662 4.350 0.000 0.000 0.275 216 E C -0.350 176.203 176.600 -0.078 0.000 0.936 216 E CA -0.531 55.841 56.400 -0.047 0.000 0.777 216 E CB 1.595 31.273 29.700 -0.037 0.000 1.108 216 E HN 0.615 nan 8.360 nan 0.000 0.401 217 S N 2.053 117.696 115.700 -0.094 0.000 3.550 217 S HA -0.125 4.345 4.470 0.000 0.000 0.372 217 S C -2.203 172.254 174.600 -0.239 0.000 0.966 217 S CA 0.272 58.380 58.200 -0.153 0.000 1.229 217 S CB -1.344 61.765 63.200 -0.151 0.000 0.917 217 S HN 0.479 nan 8.310 nan 0.000 0.496 218 P HA 0.537 nan 4.420 nan 0.000 0.282 218 P C 0.006 177.170 177.300 -0.227 0.000 1.259 218 P CA -0.694 62.300 63.100 -0.176 0.000 0.826 218 P CB 0.496 32.160 31.700 -0.060 0.000 1.064 219 F N 0.389 120.336 119.950 -0.005 0.000 2.382 219 F HA 0.360 4.887 4.527 0.000 0.000 0.331 219 F C 0.960 176.759 175.800 -0.002 0.000 1.121 219 F CA -0.015 57.983 58.000 -0.003 0.000 1.183 219 F CB 0.288 39.285 39.000 -0.005 0.000 1.207 219 F HN 0.043 nan 8.300 nan 0.000 0.555 220 I N 4.004 124.709 120.570 0.226 0.000 2.448 220 I HA 0.203 4.373 4.170 0.000 0.000 0.281 220 I C -1.141 175.032 176.117 0.094 0.000 1.027 220 I CA -0.786 60.588 61.300 0.123 0.000 1.111 220 I CB 1.516 39.572 38.000 0.095 0.000 1.236 220 I HN 0.265 nan 8.210 nan 0.000 0.452 221 L N 8.336 129.598 121.223 0.066 0.000 2.313 221 L HA 0.413 4.753 4.340 0.000 0.000 0.282 221 L C -0.819 176.068 176.870 0.029 0.000 1.092 221 L CA 0.216 55.076 54.840 0.034 0.000 0.831 221 L CB 0.484 42.555 42.059 0.020 0.000 1.159 221 L HN 0.459 nan 8.230 nan 0.000 0.442 222 L N 6.762 127.995 121.223 0.017 0.000 2.313 222 L HA 0.652 4.992 4.340 0.000 0.000 0.273 222 L C 0.015 176.884 176.870 -0.001 0.000 1.028 222 L CA -0.305 54.538 54.840 0.006 0.000 0.871 222 L CB 0.926 42.983 42.059 -0.003 0.000 1.242 222 L HN 0.780 nan 8.230 nan 0.000 0.434 223 A N 1.342 124.164 122.820 0.003 0.000 2.287 223 A HA 0.421 4.741 4.320 0.000 0.000 0.317 223 A C -0.383 177.203 177.584 0.002 0.000 1.220 223 A CA -0.475 51.564 52.037 0.003 0.000 0.835 223 A CB 0.802 19.808 19.000 0.010 0.000 1.180 223 A HN 0.636 nan 8.150 nan 0.000 0.500 224 D N 2.245 122.643 120.400 -0.002 0.000 2.943 224 D HA 0.385 5.025 4.640 0.000 0.000 0.249 224 D C -0.064 176.239 176.300 0.005 0.000 1.231 224 D CA 0.130 54.128 54.000 -0.003 0.000 0.979 224 D CB -0.572 40.222 40.800 -0.010 0.000 1.053 224 D HN 0.633 nan 8.370 nan 0.000 0.504 225 K N -0.975 119.433 120.400 0.012 0.000 2.772 225 K HA 0.285 4.606 4.320 0.000 0.000 0.292 225 K C -1.264 175.350 176.600 0.025 0.000 1.049 225 K CA -1.158 55.139 56.287 0.017 0.000 0.846 225 K CB 0.649 33.157 32.500 0.014 0.000 1.514 225 K HN -0.196 nan 8.250 nan 0.000 0.373 226 K N 1.233 121.650 120.400 0.028 0.000 2.249 226 K HA 0.346 4.666 4.320 0.000 0.000 0.280 226 K C -0.520 176.099 176.600 0.032 0.000 1.033 226 K CA -0.351 55.956 56.287 0.034 0.000 0.946 226 K CB 0.610 33.130 32.500 0.034 0.000 1.005 226 K HN 0.374 nan 8.250 nan 0.000 0.469 227 I N 2.498 123.091 120.570 0.038 0.000 2.328 227 I HA 0.048 4.218 4.170 0.000 0.000 0.287 227 I C 0.544 176.685 176.117 0.040 0.000 1.012 227 I CA 0.007 61.329 61.300 0.036 0.000 1.195 227 I CB 1.575 39.598 38.000 0.039 0.000 1.350 227 I HN 0.665 nan 8.210 nan 0.000 0.464 228 S N 3.553 119.273 115.700 0.033 0.000 2.566 228 S HA 0.181 4.651 4.470 0.000 0.000 0.234 228 S C 0.704 175.321 174.600 0.029 0.000 1.075 228 S CA -0.006 58.213 58.200 0.032 0.000 0.926 228 S CB 0.205 63.421 63.200 0.026 0.000 0.811 228 S HN 0.592 nan 8.310 nan 0.000 0.518 229 N N 1.844 120.559 118.700 0.024 0.000 2.455 229 N HA 0.285 5.025 4.740 0.000 0.000 0.280 229 N C 0.554 176.077 175.510 0.022 0.000 1.055 229 N CA -0.134 52.928 53.050 0.021 0.000 0.961 229 N CB 1.710 40.206 38.487 0.015 0.000 1.121 229 N HN 0.113 nan 8.380 nan 0.000 0.476 230 I N 2.576 123.159 120.570 0.022 0.000 2.286 230 I HA -0.237 3.933 4.170 0.000 0.000 0.248 230 I C 2.116 178.241 176.117 0.015 0.000 1.115 230 I CA 1.115 62.428 61.300 0.021 0.000 1.392 230 I CB 0.152 38.165 38.000 0.021 0.000 1.065 230 I HN 0.495 nan 8.210 nan 0.000 0.418 231 R N 0.827 121.334 120.500 0.011 0.000 2.159 231 R HA -0.282 4.058 4.340 0.000 0.000 0.249 231 R C 2.010 178.313 176.300 0.005 0.000 1.136 231 R CA 2.588 58.693 56.100 0.007 0.000 0.951 231 R CB -0.560 29.743 30.300 0.006 0.000 0.876 231 R HN 0.575 nan 8.270 nan 0.000 0.440 232 E N -0.290 119.914 120.200 0.007 0.000 2.118 232 E HA -0.201 4.149 4.350 0.000 0.000 0.195 232 E C 2.014 178.615 176.600 0.002 0.000 0.992 232 E CA 1.134 57.536 56.400 0.004 0.000 0.804 232 E CB -0.075 29.629 29.700 0.007 0.000 0.741 232 E HN 0.282 nan 8.360 nan 0.000 0.458 233 M N 0.384 119.987 119.600 0.006 0.000 2.236 233 M HA -0.026 4.454 4.480 0.000 0.000 0.266 233 M C 2.339 178.638 176.300 -0.001 0.000 1.070 233 M CA 0.960 56.263 55.300 0.004 0.000 1.137 233 M CB -0.788 31.820 32.600 0.013 0.000 1.378 233 M HN 0.147 nan 8.290 nan 0.000 0.426 234 L N 0.619 121.843 121.223 0.001 0.000 2.011 234 L HA -0.273 4.067 4.340 0.000 0.000 0.225 234 L C -0.259 176.606 176.870 -0.009 0.000 1.084 234 L CA 2.115 56.954 54.840 -0.002 0.000 0.791 234 L CB -2.574 39.484 42.059 -0.000 0.000 0.898 234 L HN 0.192 nan 8.230 nan 0.000 0.440 235 P HA -0.119 nan 4.420 nan 0.000 0.217 235 P C 1.852 179.132 177.300 -0.034 0.000 1.150 235 P CA 1.454 64.541 63.100 -0.022 0.000 0.832 235 P CB 0.003 31.691 31.700 -0.021 0.000 0.787 236 V N 0.167 120.059 119.914 -0.036 0.000 2.453 236 V HA -0.171 3.949 4.120 0.000 0.000 0.247 236 V C 2.826 178.890 176.094 -0.049 0.000 1.048 236 V CA 1.291 63.558 62.300 -0.055 0.000 1.049 236 V CB -1.172 30.622 31.823 -0.049 0.000 0.672 236 V HN 0.000 nan 8.190 nan 0.000 0.457 237 L N -0.160 121.049 121.223 -0.024 0.000 2.046 237 L HA -0.200 4.140 4.340 0.000 0.000 0.208 237 L C 2.594 179.460 176.870 -0.008 0.000 1.077 237 L CA 1.802 56.637 54.840 -0.008 0.000 0.747 237 L CB -0.563 41.498 42.059 0.003 0.000 0.896 237 L HN 0.401 nan 8.230 nan 0.000 0.432 238 E N 0.031 120.223 120.200 -0.013 0.000 2.107 238 E HA -0.153 4.197 4.350 0.000 0.000 0.191 238 E C 2.294 178.882 176.600 -0.020 0.000 0.982 238 E CA 0.974 57.368 56.400 -0.010 0.000 0.809 238 E CB -0.157 29.537 29.700 -0.010 0.000 0.756 238 E HN 0.474 nan 8.360 nan 0.000 0.459 239 A N 1.025 123.819 122.820 -0.044 0.000 1.933 239 A HA -0.141 4.179 4.320 0.000 0.000 0.218 239 A C 2.477 180.013 177.584 -0.079 0.000 1.175 239 A CA 1.131 53.125 52.037 -0.071 0.000 0.628 239 A CB -0.564 18.370 19.000 -0.110 0.000 0.814 239 A HN 0.119 nan 8.150 nan 0.000 0.444 240 V N -0.216 119.655 119.914 -0.071 0.000 2.358 240 V HA -0.195 3.925 4.120 0.000 0.000 0.246 240 V C 3.037 179.178 176.094 0.078 0.000 1.047 240 V CA 1.673 63.976 62.300 0.006 0.000 1.035 240 V CB -1.254 30.596 31.823 0.045 0.000 0.658 240 V HN 0.602 nan 8.190 nan 0.000 0.452 241 A N -0.346 122.499 122.820 0.041 0.000 1.948 241 A HA -0.292 4.028 4.320 0.000 0.000 0.220 241 A C 2.335 179.945 177.584 0.043 0.000 1.177 241 A CA 2.222 54.284 52.037 0.041 0.000 0.636 241 A CB -0.466 18.548 19.000 0.023 0.000 0.815 241 A HN 0.521 nan 8.150 nan 0.000 0.449 242 K N -0.796 119.624 120.400 0.033 0.000 2.057 242 K HA -0.001 4.319 4.320 0.000 0.000 0.206 242 K C 2.103 178.737 176.600 0.056 0.000 1.050 242 K CA 0.986 57.292 56.287 0.032 0.000 0.935 242 K CB -0.248 32.261 32.500 0.014 0.000 0.715 242 K HN 0.438 nan 8.250 nan 0.000 0.439 243 A N 0.392 123.268 122.820 0.094 0.000 2.209 243 A HA 0.054 4.374 4.320 0.000 0.000 0.212 243 A C 1.329 178.986 177.584 0.122 0.000 1.158 243 A CA 1.074 53.200 52.037 0.149 0.000 0.742 243 A CB -0.583 18.608 19.000 0.319 0.000 0.790 243 A HN 0.469 nan 8.150 nan 0.000 0.472 244 G N -0.772 108.084 108.800 0.095 0.000 2.225 244 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 244 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 244 G C 0.133 175.064 174.900 0.050 0.000 1.024 244 G CA 0.938 46.074 45.100 0.060 0.000 0.784 244 G HN 0.627 nan 8.290 nan 0.000 0.507 245 K N 0.318 120.772 120.400 0.090 0.000 2.221 245 K HA 0.607 4.927 4.320 0.000 0.000 0.243 245 K C -2.243 174.394 176.600 0.061 0.000 0.968 245 K CA -2.041 54.258 56.287 0.019 0.000 0.846 245 K CB 2.249 34.660 32.500 -0.148 0.000 1.141 245 K HN 0.045 nan 8.250 nan 0.000 0.434 246 P HA 0.195 nan 4.420 nan 0.000 0.276 246 P C -1.330 176.007 177.300 0.061 0.000 1.252 246 P CA -0.606 62.509 63.100 0.025 0.000 0.802 246 P CB 0.679 32.373 31.700 -0.010 0.000 1.035 247 L N 1.712 122.966 121.223 0.051 0.000 2.356 247 L HA 0.502 4.842 4.340 0.000 0.000 0.277 247 L C -1.271 175.598 176.870 -0.002 0.000 0.996 247 L CA -0.981 53.900 54.840 0.069 0.000 0.822 247 L CB 1.428 43.531 42.059 0.074 0.000 1.256 247 L HN 0.146 nan 8.230 nan 0.000 0.413 248 L N 6.320 127.554 121.223 0.018 0.000 2.264 248 L HA 0.552 4.892 4.340 0.000 0.000 0.289 248 L C -0.926 175.952 176.870 0.013 0.000 1.044 248 L CA -0.119 54.717 54.840 -0.008 0.000 0.807 248 L CB 0.815 42.887 42.059 0.021 0.000 1.192 248 L HN 0.427 nan 8.230 nan 0.000 0.425 249 I N 7.169 127.730 120.570 -0.016 0.000 2.312 249 I HA 0.243 4.413 4.170 0.000 0.000 0.291 249 I C 0.050 176.195 176.117 0.046 0.000 1.031 249 I CA -0.150 61.157 61.300 0.012 0.000 1.293 249 I CB 0.738 38.738 38.000 -0.000 0.000 1.403 249 I HN 0.543 nan 8.210 nan 0.000 0.484 250 I N 6.235 126.840 120.570 0.059 0.000 2.361 250 I HA 0.462 4.632 4.170 0.000 0.000 0.282 250 I C 0.459 176.602 176.117 0.042 0.000 1.075 250 I CA -0.207 61.138 61.300 0.075 0.000 1.205 250 I CB 0.945 38.989 38.000 0.073 0.000 1.406 250 I HN 0.631 nan 8.210 nan 0.000 0.481 251 A N 4.374 127.225 122.820 0.052 0.000 2.309 251 A HA 0.412 4.732 4.320 0.000 0.000 0.317 251 A C 1.085 178.695 177.584 0.044 0.000 1.134 251 A CA -0.525 51.536 52.037 0.040 0.000 0.866 251 A CB 1.165 20.192 19.000 0.044 0.000 1.329 251 A HN 0.713 nan 8.150 nan 0.000 0.477 252 E N -0.768 119.453 120.200 0.036 0.000 2.160 252 E HA -0.155 4.195 4.350 0.000 0.000 0.195 252 E C -0.429 176.205 176.600 0.057 0.000 0.991 252 E CA 1.601 58.026 56.400 0.042 0.000 0.810 252 E CB 0.139 29.861 29.700 0.037 0.000 0.742 252 E HN 0.626 nan 8.360 nan 0.000 0.466 253 D N -2.174 118.262 120.400 0.059 0.000 2.728 253 D HA 0.149 4.789 4.640 0.000 0.000 0.249 253 D C -1.954 174.389 176.300 0.072 0.000 1.225 253 D CA -0.510 53.532 54.000 0.069 0.000 0.748 253 D CB 1.878 42.715 40.800 0.061 0.000 1.326 253 D HN -0.145 nan 8.370 nan 0.000 0.426 254 V N 2.405 122.372 119.914 0.089 0.000 2.376 254 V HA 0.463 4.583 4.120 0.000 0.000 0.287 254 V C 0.073 176.222 176.094 0.092 0.000 1.015 254 V CA -0.629 61.727 62.300 0.093 0.000 0.834 254 V CB 1.358 33.253 31.823 0.121 0.000 1.001 254 V HN 0.426 nan 8.190 nan 0.000 0.428 255 E N 2.382 122.625 120.200 0.071 0.000 2.254 255 E HA 0.565 4.915 4.350 0.000 0.000 0.261 255 E C 1.338 177.972 176.600 0.057 0.000 1.051 255 E CA -0.063 56.374 56.400 0.060 0.000 0.902 255 E CB 1.372 31.099 29.700 0.046 0.000 1.168 255 E HN 0.690 nan 8.360 nan 0.000 0.423 256 G N 1.392 110.220 108.800 0.047 0.000 3.903 256 G HA2 -0.466 3.494 3.960 0.000 0.000 0.260 256 G HA3 -0.466 3.494 3.960 0.000 0.000 0.260 256 G C 1.248 176.171 174.900 0.039 0.000 0.882 256 G CA 1.422 46.545 45.100 0.039 0.000 0.749 256 G HN 0.676 nan 8.290 nan 0.000 1.415 257 E N 0.972 121.191 120.200 0.032 0.000 2.048 257 E HA -0.223 4.127 4.350 0.000 0.000 0.202 257 E C 3.006 179.629 176.600 0.038 0.000 1.021 257 E CA 2.129 58.546 56.400 0.029 0.000 0.825 257 E CB -0.693 29.021 29.700 0.024 0.000 0.756 257 E HN 0.498 nan 8.360 nan 0.000 0.454 258 A N 0.769 123.617 122.820 0.047 0.000 1.898 258 A HA -0.149 4.172 4.320 0.000 0.000 0.216 258 A C 2.257 179.891 177.584 0.084 0.000 1.181 258 A CA 1.341 53.412 52.037 0.057 0.000 0.620 258 A CB -0.629 18.404 19.000 0.056 0.000 0.819 258 A HN 0.317 nan 8.150 nan 0.000 0.442 259 L N -0.127 121.154 121.223 0.097 0.000 1.994 259 L HA -0.058 4.282 4.340 0.000 0.000 0.208 259 L C 2.762 179.693 176.870 0.102 0.000 1.071 259 L CA 2.220 57.143 54.840 0.139 0.000 0.745 259 L CB -0.854 41.283 42.059 0.131 0.000 0.892 259 L HN 0.352 nan 8.230 nan 0.000 0.431 260 A N -1.616 121.237 122.820 0.055 0.000 1.958 260 A HA -0.289 4.031 4.320 0.000 0.000 0.221 260 A C 2.274 179.867 177.584 0.016 0.000 1.178 260 A CA 2.651 54.699 52.037 0.018 0.000 0.642 260 A CB -1.314 17.691 19.000 0.008 0.000 0.816 260 A HN 0.563 nan 8.150 nan 0.000 0.453 261 T N 0.222 114.799 114.554 0.038 0.000 2.770 261 T HA -0.021 4.330 4.350 0.000 0.000 0.263 261 T C 1.819 176.558 174.700 0.066 0.000 1.039 261 T CA 1.337 63.459 62.100 0.037 0.000 1.142 261 T CB -0.370 68.520 68.868 0.036 0.000 0.868 261 T HN 0.388 nan 8.240 nan 0.000 0.435 262 L N 0.874 122.168 121.223 0.118 0.000 2.042 262 L HA -0.111 4.229 4.340 0.000 0.000 0.210 262 L C 2.659 179.684 176.870 0.259 0.000 1.076 262 L CA 0.901 55.858 54.840 0.196 0.000 0.749 262 L CB -0.861 41.360 42.059 0.270 0.000 0.893 262 L HN 0.143 nan 8.230 nan 0.000 0.432 263 V N -0.556 119.458 119.914 0.168 0.000 2.255 263 V HA -0.263 3.857 4.120 0.000 0.000 0.247 263 V C 2.427 178.493 176.094 -0.047 0.000 1.051 263 V CA 1.766 64.063 62.300 -0.005 0.000 1.018 263 V CB -0.333 31.396 31.823 -0.156 0.000 0.641 263 V HN 0.204 nan 8.190 nan 0.000 0.445 264 V N 0.428 120.310 119.914 -0.054 0.000 2.407 264 V HA -0.267 3.853 4.120 0.000 0.000 0.248 264 V C 1.971 178.054 176.094 -0.020 0.000 1.055 264 V CA 2.391 64.652 62.300 -0.065 0.000 1.049 264 V CB -0.988 30.802 31.823 -0.055 0.000 0.662 264 V HN 0.632 nan 8.190 nan 0.000 0.455 265 N N -0.078 118.635 118.700 0.022 0.000 2.376 265 N HA -0.099 4.641 4.740 0.000 0.000 0.177 265 N C 1.843 177.381 175.510 0.048 0.000 1.024 265 N CA 1.295 54.364 53.050 0.032 0.000 0.893 265 N CB 0.033 38.543 38.487 0.039 0.000 0.980 265 N HN 0.645 nan 8.380 nan 0.000 0.439 266 T N -1.465 113.142 114.554 0.088 0.000 3.067 266 T HA 0.055 4.405 4.350 0.000 0.000 0.261 266 T C 1.713 176.453 174.700 0.068 0.000 1.110 266 T CA 0.266 62.426 62.100 0.100 0.000 1.113 266 T CB 0.042 69.024 68.868 0.190 0.000 0.917 266 T HN -0.023 nan 8.240 nan 0.000 0.499 267 M N 1.210 120.827 119.600 0.029 0.000 2.254 267 M HA 0.248 4.728 4.480 0.000 0.000 0.265 267 M C 1.925 178.217 176.300 -0.013 0.000 1.066 267 M CA 1.242 56.534 55.300 -0.013 0.000 1.123 267 M CB -0.114 32.437 32.600 -0.082 0.000 1.388 267 M HN 0.066 nan 8.290 nan 0.000 0.425 268 R N -0.788 119.707 120.500 -0.008 0.000 2.356 268 R HA 0.323 4.663 4.340 0.000 0.000 0.234 268 R C 1.164 177.465 176.300 0.002 0.000 0.929 268 R CA 0.534 56.629 56.100 -0.008 0.000 1.084 268 R CB -0.220 30.074 30.300 -0.011 0.000 1.105 268 R HN 0.586 nan 8.270 nan 0.000 0.515 269 G N 1.478 110.285 108.800 0.011 0.000 2.257 269 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 269 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 269 G C 0.994 175.904 174.900 0.016 0.000 0.984 269 G CA 0.681 45.790 45.100 0.014 0.000 0.626 269 G HN 0.336 nan 8.290 nan 0.000 0.540 270 I N -0.228 120.351 120.570 0.015 0.000 2.065 270 I HA -0.190 3.980 4.170 0.000 0.000 0.236 270 I C 1.228 177.358 176.117 0.021 0.000 1.028 270 I CA 2.120 63.430 61.300 0.016 0.000 1.299 270 I CB -0.566 37.443 38.000 0.014 0.000 1.015 270 I HN 0.168 nan 8.210 nan 0.000 0.396 271 V N -0.092 119.839 119.914 0.028 0.000 2.789 271 V HA 0.280 4.400 4.120 0.000 0.000 0.311 271 V C -0.699 175.415 176.094 0.034 0.000 1.073 271 V CA -1.027 61.291 62.300 0.031 0.000 0.921 271 V CB 1.895 33.736 31.823 0.030 0.000 1.009 271 V HN 0.088 nan 8.190 nan 0.000 0.426 272 K N 2.764 123.181 120.400 0.028 0.000 2.231 272 K HA 0.610 4.930 4.320 0.000 0.000 0.275 272 K C -0.879 175.717 176.600 -0.007 0.000 1.105 272 K CA 0.039 56.338 56.287 0.020 0.000 0.931 272 K CB 1.015 33.524 32.500 0.015 0.000 1.296 272 K HN 0.479 nan 8.250 nan 0.000 0.446 273 V N 1.711 121.604 119.914 -0.035 0.000 2.656 273 V HA 0.794 4.914 4.120 0.000 0.000 0.307 273 V C -0.616 175.234 176.094 -0.406 0.000 1.051 273 V CA -1.091 61.131 62.300 -0.129 0.000 0.893 273 V CB 1.879 33.658 31.823 -0.073 0.000 0.999 273 V HN 0.722 nan 8.190 nan 0.000 0.426 274 A N 3.177 125.686 122.820 -0.518 0.000 2.401 274 A HA 1.013 5.333 4.320 0.000 0.000 0.310 274 A C -0.440 176.768 177.584 -0.627 0.000 1.075 274 A CA -0.349 51.080 52.037 -1.013 0.000 0.746 274 A CB 1.883 20.578 19.000 -0.509 0.000 1.277 274 A HN 1.504 nan 8.150 nan 0.000 0.425 275 A N 0.880 123.322 122.820 -0.629 0.000 2.371 275 A HA 0.788 5.108 4.320 0.000 0.000 0.311 275 A C -0.396 177.248 177.584 0.100 0.000 1.068 275 A CA -0.140 51.836 52.037 -0.101 0.000 0.744 275 A CB 1.194 20.216 19.000 0.037 0.000 1.239 275 A HN 2.257 nan 8.150 nan 0.000 0.435 276 V N -0.385 119.597 119.914 0.113 0.000 2.962 276 V HA 0.623 4.744 4.120 0.000 0.000 0.313 276 V C -0.350 175.844 176.094 0.167 0.000 1.099 276 V CA -1.238 61.159 62.300 0.160 0.000 0.971 276 V CB 1.534 33.458 31.823 0.167 0.000 1.028 276 V HN 0.862 nan 8.190 nan 0.000 0.430 277 K N 1.946 122.444 120.400 0.163 0.000 2.380 277 K HA 0.576 4.896 4.320 0.000 0.000 0.267 277 K C 0.434 177.131 176.600 0.163 0.000 0.990 277 K CA 0.369 56.740 56.287 0.141 0.000 0.946 277 K CB 1.012 33.583 32.500 0.120 0.000 0.937 277 K HN 1.106 nan 8.250 nan 0.000 0.491 278 A N 3.773 126.640 122.820 0.078 0.000 2.371 278 A HA 0.277 4.597 4.320 0.000 0.000 0.257 278 A C -2.111 175.466 177.584 -0.013 0.000 1.089 278 A CA -1.301 50.723 52.037 -0.023 0.000 0.794 278 A CB -0.244 18.728 19.000 -0.048 0.000 1.029 278 A HN 0.434 nan 8.150 nan 0.000 0.488 279 P HA 0.387 nan 4.420 nan 0.000 0.271 279 P C 0.683 177.990 177.300 0.012 0.000 1.218 279 P CA 1.462 64.541 63.100 -0.036 0.000 0.780 279 P CB 0.494 32.073 31.700 -0.202 0.000 0.901 280 G N 1.600 110.460 108.800 0.100 0.000 2.750 280 G HA2 -0.021 3.939 3.960 0.000 0.000 0.228 280 G HA3 -0.021 3.939 3.960 0.000 0.000 0.228 280 G C -0.875 174.173 174.900 0.246 0.000 1.367 280 G CA -0.057 45.137 45.100 0.156 0.000 0.871 280 G HN 0.725 nan 8.290 nan 0.000 0.560 281 F N -1.985 117.978 119.950 0.022 0.000 2.643 281 F HA 0.832 5.359 4.527 0.000 0.000 0.314 281 F C 1.051 176.865 175.800 0.022 0.000 1.096 281 F CA 0.177 58.190 58.000 0.022 0.000 0.953 281 F CB 0.988 40.006 39.000 0.029 0.000 1.345 281 F HN 2.461 nan 8.300 nan 0.000 0.468 282 G N 1.568 110.349 108.800 -0.031 0.000 2.596 282 G HA2 -0.336 3.624 3.960 0.000 0.000 0.295 282 G HA3 -0.336 3.624 3.960 0.000 0.000 0.295 282 G C 0.451 175.265 174.900 -0.143 0.000 1.240 282 G CA 0.782 45.808 45.100 -0.125 0.000 0.985 282 G HN 0.867 nan 8.290 nan 0.000 0.555 283 D N 1.111 121.412 120.400 -0.165 0.000 2.087 283 D HA -0.126 4.514 4.640 0.000 0.000 0.192 283 D C 2.518 178.745 176.300 -0.122 0.000 0.993 283 D CA 1.987 55.918 54.000 -0.116 0.000 0.828 283 D CB -0.365 40.376 40.800 -0.098 0.000 0.968 283 D HN 0.718 nan 8.370 nan 0.000 0.448 284 R N 1.157 121.557 120.500 -0.167 0.000 2.241 284 R HA -0.040 4.300 4.340 0.000 0.000 0.224 284 R C 2.106 178.339 176.300 -0.112 0.000 1.101 284 R CA 0.910 56.929 56.100 -0.135 0.000 0.995 284 R CB -0.454 29.756 30.300 -0.149 0.000 0.870 284 R HN 0.107 nan 8.270 nan 0.000 0.463 285 R N 1.740 122.175 120.500 -0.109 0.000 2.081 285 R HA -0.112 4.228 4.340 0.000 0.000 0.235 285 R C 1.387 177.644 176.300 -0.070 0.000 1.131 285 R CA 1.828 57.885 56.100 -0.070 0.000 0.960 285 R CB -0.043 30.239 30.300 -0.030 0.000 0.856 285 R HN 0.305 nan 8.270 nan 0.000 0.436 286 K N 0.175 120.538 120.400 -0.062 0.000 2.026 286 K HA -0.079 4.241 4.320 0.000 0.000 0.208 286 K C 2.181 178.746 176.600 -0.059 0.000 1.048 286 K CA 1.514 57.770 56.287 -0.053 0.000 0.929 286 K CB -0.240 32.234 32.500 -0.042 0.000 0.713 286 K HN 0.221 nan 8.250 nan 0.000 0.439 287 A N 1.274 124.056 122.820 -0.063 0.000 1.940 287 A HA -0.187 4.133 4.320 0.000 0.000 0.219 287 A C 2.141 179.682 177.584 -0.071 0.000 1.176 287 A CA 1.684 53.684 52.037 -0.062 0.000 0.631 287 A CB -0.497 18.465 19.000 -0.063 0.000 0.814 287 A HN 0.213 nan 8.150 nan 0.000 0.446 288 M N -1.154 118.393 119.600 -0.088 0.000 2.200 288 M HA 0.025 4.505 4.480 0.000 0.000 0.265 288 M C 2.178 178.395 176.300 -0.138 0.000 1.066 288 M CA 0.955 56.188 55.300 -0.112 0.000 1.127 288 M CB -0.322 32.202 32.600 -0.127 0.000 1.379 288 M HN 0.415 nan 8.290 nan 0.000 0.420 289 L N 0.200 121.347 121.223 -0.126 0.000 2.079 289 L HA -0.273 4.067 4.340 0.000 0.000 0.210 289 L C 2.605 179.424 176.870 -0.086 0.000 1.081 289 L CA 1.472 56.240 54.840 -0.119 0.000 0.752 289 L CB -0.293 41.715 42.059 -0.085 0.000 0.896 289 L HN 0.336 nan 8.230 nan 0.000 0.433 290 Q N 0.054 119.814 119.800 -0.067 0.000 2.119 290 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 290 Q C 1.664 177.638 176.000 -0.045 0.000 0.972 290 Q CA 1.728 57.503 55.803 -0.047 0.000 0.847 290 Q CB -0.115 28.599 28.738 -0.040 0.000 0.903 290 Q HN 0.418 nan 8.270 nan 0.000 0.433 291 D N -0.101 120.265 120.400 -0.056 0.000 2.133 291 D HA -0.176 4.464 4.640 0.000 0.000 0.195 291 D C 1.811 178.087 176.300 -0.039 0.000 0.997 291 D CA 1.378 55.351 54.000 -0.046 0.000 0.840 291 D CB -0.167 40.602 40.800 -0.052 0.000 0.947 291 D HN 0.390 nan 8.370 nan 0.000 0.452 292 I N 1.028 121.561 120.570 -0.061 0.000 2.252 292 I HA -0.212 3.958 4.170 0.000 0.000 0.245 292 I C 2.533 178.642 176.117 -0.012 0.000 1.102 292 I CA 0.817 62.093 61.300 -0.040 0.000 1.385 292 I CB -0.258 37.690 38.000 -0.086 0.000 1.064 292 I HN -0.082 nan 8.210 nan 0.000 0.414 293 A N 0.747 123.555 122.820 -0.021 0.000 1.859 293 A HA -0.257 4.063 4.320 0.000 0.000 0.217 293 A C 2.398 179.983 177.584 0.001 0.000 1.198 293 A CA 2.764 54.797 52.037 -0.006 0.000 0.629 293 A CB -1.305 17.687 19.000 -0.013 0.000 0.830 293 A HN 0.376 nan 8.150 nan 0.000 0.446 294 T N 0.248 114.798 114.554 -0.006 0.000 2.737 294 T HA -0.137 4.213 4.350 0.000 0.000 0.269 294 T C 1.788 176.491 174.700 0.005 0.000 1.040 294 T CA 1.334 63.433 62.100 -0.002 0.000 1.142 294 T CB -0.286 68.577 68.868 -0.008 0.000 0.861 294 T HN 0.295 nan 8.240 nan 0.000 0.456 295 L N 1.581 122.808 121.223 0.007 0.000 2.093 295 L HA -0.040 4.300 4.340 0.000 0.000 0.208 295 L C 2.345 179.227 176.870 0.020 0.000 1.085 295 L CA 2.096 56.944 54.840 0.014 0.000 0.755 295 L CB -1.080 40.991 42.059 0.021 0.000 0.904 295 L HN 0.454 nan 8.230 nan 0.000 0.435 296 T N -4.616 109.953 114.554 0.025 0.000 3.069 296 T HA 0.258 4.608 4.350 0.000 0.000 0.252 296 T C 1.269 175.992 174.700 0.038 0.000 1.053 296 T CA 0.392 62.513 62.100 0.034 0.000 0.964 296 T CB 0.242 69.137 68.868 0.045 0.000 1.005 296 T HN 0.458 nan 8.240 nan 0.000 0.532 297 G N 0.714 109.531 108.800 0.029 0.000 2.179 297 G HA2 -0.046 3.914 3.960 0.000 0.000 0.257 297 G HA3 -0.046 3.914 3.960 0.000 0.000 0.257 297 G C 0.415 175.336 174.900 0.035 0.000 1.010 297 G CA -0.112 45.005 45.100 0.030 0.000 0.736 297 G HN 1.018 nan 8.290 nan 0.000 0.513 298 G N -1.660 107.160 108.800 0.033 0.000 2.557 298 G HA2 0.729 4.689 3.960 0.000 0.000 0.302 298 G HA3 0.729 4.689 3.960 0.000 0.000 0.302 298 G C -0.370 174.537 174.900 0.013 0.000 1.311 298 G CA 0.283 45.401 45.100 0.030 0.000 1.030 298 G HN 0.706 nan 8.290 nan 0.000 0.509 299 T N 0.033 114.591 114.554 0.006 0.000 2.881 299 T HA 0.359 4.709 4.350 0.000 0.000 0.291 299 T C -0.162 174.534 174.700 -0.006 0.000 0.990 299 T CA -0.312 61.786 62.100 -0.002 0.000 0.976 299 T CB 1.681 70.546 68.868 -0.005 0.000 0.970 299 T HN 0.355 nan 8.240 nan 0.000 0.438 300 V N 4.754 124.662 119.914 -0.010 0.000 2.493 300 V HA 0.124 4.244 4.120 0.000 0.000 0.292 300 V C 0.452 176.539 176.094 -0.011 0.000 1.016 300 V CA 0.132 62.425 62.300 -0.013 0.000 1.097 300 V CB -0.171 31.641 31.823 -0.019 0.000 0.947 300 V HN 0.756 nan 8.190 nan 0.000 0.479 301 I N 5.837 126.401 120.570 -0.009 0.000 2.276 301 I HA 0.234 4.404 4.170 0.000 0.000 0.290 301 I C 0.481 176.594 176.117 -0.007 0.000 1.109 301 I CA 0.208 61.503 61.300 -0.008 0.000 1.229 301 I CB 0.442 38.437 38.000 -0.008 0.000 1.452 301 I HN 0.704 nan 8.210 nan 0.000 0.497 302 S N 2.876 118.571 115.700 -0.007 0.000 2.509 302 S HA 0.386 4.856 4.470 0.000 0.000 0.297 302 S C 0.575 175.172 174.600 -0.004 0.000 1.118 302 S CA -0.863 57.333 58.200 -0.006 0.000 1.074 302 S CB 2.131 65.326 63.200 -0.009 0.000 1.038 302 S HN 0.544 nan 8.310 nan 0.000 0.498 303 E N 1.131 121.330 120.200 -0.002 0.000 2.347 303 E HA -0.114 4.236 4.350 0.000 0.000 0.196 303 E C 1.187 177.786 176.600 -0.001 0.000 1.008 303 E CA 0.752 57.151 56.400 -0.000 0.000 0.852 303 E CB -0.017 29.684 29.700 0.002 0.000 0.783 303 E HN 0.795 nan 8.360 nan 0.000 0.505 304 E N 0.498 120.696 120.200 -0.003 0.000 2.150 304 E HA -0.128 4.222 4.350 0.000 0.000 0.193 304 E C 1.550 178.147 176.600 -0.004 0.000 0.985 304 E CA 0.765 57.163 56.400 -0.003 0.000 0.814 304 E CB 0.001 29.698 29.700 -0.005 0.000 0.752 304 E HN 0.326 nan 8.360 nan 0.000 0.466 305 I N 0.135 120.702 120.570 -0.005 0.000 3.812 305 I HA 0.151 4.321 4.170 0.000 0.000 0.320 305 I C 0.964 177.078 176.117 -0.005 0.000 1.276 305 I CA 0.099 61.395 61.300 -0.006 0.000 1.164 305 I CB -0.075 37.921 38.000 -0.007 0.000 1.009 305 I HN 0.118 nan 8.210 nan 0.000 0.431 306 G N 1.977 110.775 108.800 -0.004 0.000 2.225 306 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 306 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 306 G C 0.050 174.947 174.900 -0.004 0.000 1.060 306 G CA -0.084 45.014 45.100 -0.003 0.000 0.833 306 G HN 0.345 nan 8.290 nan 0.000 0.498 307 M N -0.042 119.555 119.600 -0.005 0.000 2.363 307 M HA 0.519 4.999 4.480 0.000 0.000 0.343 307 M C 0.307 176.604 176.300 -0.006 0.000 1.165 307 M CA -0.329 54.967 55.300 -0.006 0.000 1.046 307 M CB 1.480 34.075 32.600 -0.008 0.000 1.648 307 M HN 0.240 nan 8.290 nan 0.000 0.452 308 E N 1.742 121.938 120.200 -0.007 0.000 2.212 308 E HA 0.338 4.688 4.350 0.000 0.000 0.270 308 E C 0.211 176.805 176.600 -0.009 0.000 0.956 308 E CA -0.592 55.804 56.400 -0.006 0.000 0.825 308 E CB 2.091 31.787 29.700 -0.006 0.000 1.167 308 E HN 0.663 nan 8.360 nan 0.000 0.400 309 L N 1.328 122.547 121.223 -0.007 0.000 2.291 309 L HA -0.113 4.227 4.340 0.000 0.000 0.214 309 L C 1.584 178.446 176.870 -0.014 0.000 1.120 309 L CA 0.883 55.717 54.840 -0.010 0.000 0.799 309 L CB -0.158 41.899 42.059 -0.004 0.000 0.925 309 L HN 0.539 nan 8.230 nan 0.000 0.446 310 E N 0.543 120.736 120.200 -0.011 0.000 2.106 310 E HA -0.129 4.221 4.350 0.000 0.000 0.192 310 E C 0.914 177.504 176.600 -0.018 0.000 0.984 310 E CA 0.970 57.362 56.400 -0.013 0.000 0.806 310 E CB 0.039 29.734 29.700 -0.009 0.000 0.750 310 E HN 0.261 nan 8.360 nan 0.000 0.458 311 K N 0.443 120.832 120.400 -0.017 0.000 3.129 311 K HA 0.437 4.757 4.320 0.000 0.000 0.241 311 K C -0.854 175.731 176.600 -0.025 0.000 1.239 311 K CA -0.251 56.024 56.287 -0.019 0.000 1.239 311 K CB 0.926 33.417 32.500 -0.015 0.000 1.347 311 K HN -0.026 nan 8.250 nan 0.000 0.435 312 A N 0.998 123.799 122.820 -0.032 0.000 2.359 312 A HA 0.480 4.800 4.320 0.000 0.000 0.303 312 A C 0.023 177.571 177.584 -0.061 0.000 1.066 312 A CA -0.662 51.350 52.037 -0.042 0.000 0.730 312 A CB 0.897 19.873 19.000 -0.039 0.000 1.211 312 A HN 0.268 nan 8.150 nan 0.000 0.439 313 T N -0.152 114.360 114.554 -0.071 0.000 2.922 313 T HA 0.545 4.895 4.350 0.000 0.000 0.281 313 T C 1.172 175.782 174.700 -0.151 0.000 1.005 313 T CA -0.742 61.300 62.100 -0.097 0.000 0.982 313 T CB 0.471 69.295 68.868 -0.074 0.000 1.158 313 T HN 0.346 nan 8.240 nan 0.000 0.566 314 L N -0.044 121.051 121.223 -0.214 0.000 2.187 314 L HA -0.066 4.274 4.340 0.000 0.000 0.213 314 L C 2.885 179.617 176.870 -0.229 0.000 1.100 314 L CA 1.592 56.208 54.840 -0.374 0.000 0.765 314 L CB -0.563 41.242 42.059 -0.424 0.000 0.904 314 L HN 0.865 nan 8.230 nan 0.000 0.437 315 E N 0.195 120.328 120.200 -0.112 0.000 2.150 315 E HA -0.217 4.133 4.350 0.000 0.000 0.193 315 E C 1.485 178.067 176.600 -0.029 0.000 0.985 315 E CA 1.058 57.431 56.400 -0.043 0.000 0.814 315 E CB 0.186 29.869 29.700 -0.029 0.000 0.752 315 E HN 0.459 nan 8.360 nan 0.000 0.466 316 D N 0.131 120.502 120.400 -0.048 0.000 2.183 316 D HA -0.081 4.559 4.640 0.000 0.000 0.203 316 D C 0.223 176.514 176.300 -0.014 0.000 0.969 316 D CA 0.434 54.416 54.000 -0.029 0.000 0.842 316 D CB 0.066 40.844 40.800 -0.037 0.000 0.957 316 D HN 0.137 nan 8.370 nan 0.000 0.484 317 L N 0.929 122.132 121.223 -0.033 0.000 2.426 317 L HA 0.269 4.609 4.340 0.000 0.000 0.271 317 L C 1.430 178.368 176.870 0.112 0.000 1.169 317 L CA 0.065 54.919 54.840 0.023 0.000 0.836 317 L CB 0.749 42.783 42.059 -0.042 0.000 1.112 317 L HN -0.160 nan 8.230 nan 0.000 0.465 318 G N 1.597 110.469 108.800 0.120 0.000 2.563 318 G HA2 0.511 4.471 3.960 0.000 0.000 0.283 318 G HA3 0.511 4.471 3.960 0.000 0.000 0.283 318 G C -0.922 174.080 174.900 0.171 0.000 1.309 318 G CA -0.220 44.952 45.100 0.120 0.000 1.022 318 G HN 0.555 nan 8.290 nan 0.000 0.501 319 Q N -2.119 117.736 119.800 0.093 0.000 2.472 319 Q HA 0.574 4.914 4.340 0.000 0.000 0.281 319 Q C -1.308 174.688 176.000 -0.006 0.000 0.997 319 Q CA -0.735 55.082 55.803 0.023 0.000 0.828 319 Q CB 2.309 31.041 28.738 -0.010 0.000 1.443 319 Q HN 1.011 nan 8.270 nan 0.000 0.390 320 A N 1.565 124.360 122.820 -0.042 0.000 2.606 320 A HA 0.413 4.733 4.320 0.000 0.000 0.293 320 A C -0.519 177.034 177.584 -0.052 0.000 1.082 320 A CA -0.597 51.423 52.037 -0.029 0.000 0.685 320 A CB 1.524 20.523 19.000 -0.003 0.000 1.284 320 A HN 0.777 nan 8.150 nan 0.000 0.408 321 K N -0.447 119.930 120.400 -0.038 0.000 2.097 321 K HA -0.051 4.269 4.320 0.000 0.000 0.206 321 K C 0.653 177.228 176.600 -0.042 0.000 1.049 321 K CA 1.333 57.593 56.287 -0.044 0.000 0.933 321 K CB 0.101 32.584 32.500 -0.030 0.000 0.717 321 K HN 0.529 nan 8.250 nan 0.000 0.442 322 R N -0.026 120.457 120.500 -0.029 0.000 2.561 322 R HA 0.183 4.523 4.340 0.000 0.000 0.266 322 R C -1.808 174.484 176.300 -0.014 0.000 1.091 322 R CA -0.493 55.593 56.100 -0.023 0.000 0.927 322 R CB 2.005 32.295 30.300 -0.017 0.000 1.240 322 R HN -0.049 nan 8.270 nan 0.000 0.449 323 V N 0.725 120.631 119.914 -0.014 0.000 2.735 323 V HA 0.831 4.951 4.120 0.000 0.000 0.310 323 V C -1.144 174.943 176.094 -0.012 0.000 1.061 323 V CA -0.639 61.655 62.300 -0.010 0.000 0.913 323 V CB 2.121 33.943 31.823 -0.002 0.000 1.005 323 V HN 0.411 nan 8.190 nan 0.000 0.428 324 V N 6.071 125.974 119.914 -0.019 0.000 2.487 324 V HA 0.600 4.720 4.120 0.000 0.000 0.298 324 V C -0.159 175.922 176.094 -0.022 0.000 1.028 324 V CA -0.404 61.891 62.300 -0.010 0.000 0.860 324 V CB 1.587 33.405 31.823 -0.007 0.000 0.991 324 V HN 1.050 nan 8.190 nan 0.000 0.427 325 I N 1.595 122.179 120.570 0.024 0.000 2.447 325 I HA 0.662 4.832 4.170 0.000 0.000 0.287 325 I C -0.636 175.565 176.117 0.140 0.000 1.023 325 I CA -0.426 60.897 61.300 0.039 0.000 1.083 325 I CB 1.994 40.025 38.000 0.051 0.000 1.245 325 I HN 0.444 nan 8.210 nan 0.000 0.434 326 N N 5.204 123.926 118.700 0.037 0.000 2.431 326 N HA 0.195 4.935 4.740 0.000 0.000 0.289 326 N C 0.734 176.101 175.510 -0.240 0.000 1.277 326 N CA -0.535 52.537 53.050 0.037 0.000 0.972 326 N CB 0.860 39.328 38.487 -0.031 0.000 1.143 326 N HN 0.662 nan 8.380 nan 0.000 0.578 327 K N 0.044 120.271 120.400 -0.288 0.000 2.152 327 K HA -0.181 4.139 4.320 0.000 0.000 0.206 327 K C -0.449 175.846 176.600 -0.509 0.000 1.048 327 K CA 1.944 57.848 56.287 -0.639 0.000 0.933 327 K CB 0.006 32.385 32.500 -0.202 0.000 0.721 327 K HN 0.615 nan 8.250 nan 0.000 0.447 328 D N -1.943 118.289 120.400 -0.281 0.000 2.783 328 D HA 0.100 4.740 4.640 0.000 0.000 0.306 328 D C -0.799 175.416 176.300 -0.142 0.000 1.633 328 D CA -0.460 53.428 54.000 -0.187 0.000 0.796 328 D CB 0.789 41.518 40.800 -0.118 0.000 1.230 328 D HN -0.184 nan 8.370 nan 0.000 0.441 329 T N -0.301 114.151 114.554 -0.170 0.000 2.933 329 T HA 0.639 4.990 4.350 0.000 0.000 0.305 329 T C -1.158 173.379 174.700 -0.271 0.000 1.092 329 T CA -0.415 61.569 62.100 -0.194 0.000 1.008 329 T CB 2.229 71.024 68.868 -0.122 0.000 1.102 329 T HN -0.104 nan 8.240 nan 0.000 0.469 330 T N 2.106 116.361 114.554 -0.497 0.000 2.841 330 T HA 0.658 5.008 4.350 0.000 0.000 0.285 330 T C -0.622 173.773 174.700 -0.508 0.000 0.991 330 T CA -0.538 61.218 62.100 -0.574 0.000 0.966 330 T CB 1.533 69.795 68.868 -1.010 0.000 0.962 330 T HN 0.654 nan 8.240 nan 0.000 0.438 331 T N 3.404 117.815 114.554 -0.237 0.000 2.841 331 T HA 0.679 5.029 4.350 0.000 0.000 0.285 331 T C -0.794 173.881 174.700 -0.042 0.000 0.991 331 T CA -0.706 61.323 62.100 -0.119 0.000 0.966 331 T CB 0.277 69.102 68.868 -0.072 0.000 0.962 331 T HN 0.484 nan 8.240 nan 0.000 0.438 332 I N 5.930 126.511 120.570 0.018 0.000 2.328 332 I HA 0.420 4.590 4.170 0.000 0.000 0.287 332 I C -0.385 175.751 176.117 0.030 0.000 1.012 332 I CA -0.831 60.496 61.300 0.044 0.000 1.195 332 I CB 1.262 39.322 38.000 0.102 0.000 1.350 332 I HN 0.589 nan 8.210 nan 0.000 0.464 333 I N 6.069 126.647 120.570 0.013 0.000 2.330 333 I HA 0.242 4.413 4.170 0.000 0.000 0.289 333 I C -0.338 175.781 176.117 0.003 0.000 1.001 333 I CA -0.243 61.061 61.300 0.007 0.000 1.193 333 I CB 0.926 38.925 38.000 -0.001 0.000 1.345 333 I HN 0.565 nan 8.210 nan 0.000 0.461 334 D N 4.945 125.349 120.400 0.006 0.000 3.026 334 D HA -0.109 4.531 4.640 0.000 0.000 0.248 334 D C 0.241 176.542 176.300 0.002 0.000 1.100 334 D CA 0.869 54.870 54.000 0.002 0.000 0.855 334 D CB -0.358 40.439 40.800 -0.005 0.000 1.011 334 D HN 0.804 nan 8.370 nan 0.000 0.423 335 G N 0.300 109.106 108.800 0.010 0.000 2.483 335 G HA2 0.344 4.304 3.960 0.000 0.000 0.248 335 G HA3 0.344 4.304 3.960 0.000 0.000 0.248 335 G C 1.462 176.367 174.900 0.009 0.000 1.248 335 G CA -0.252 44.856 45.100 0.013 0.000 0.838 335 G HN 0.332 nan 8.290 nan 0.000 0.566 336 V N 2.620 122.539 119.914 0.010 0.000 2.626 336 V HA -0.010 4.110 4.120 0.000 0.000 0.252 336 V C 2.284 178.387 176.094 0.014 0.000 1.067 336 V CA 1.166 63.472 62.300 0.010 0.000 1.081 336 V CB -1.149 30.683 31.823 0.015 0.000 0.686 336 V HN 0.889 nan 8.190 nan 0.000 0.468 337 G N 0.969 109.779 108.800 0.017 0.000 2.238 337 G HA2 -0.055 3.905 3.960 0.000 0.000 0.234 337 G HA3 -0.055 3.905 3.960 0.000 0.000 0.234 337 G C -0.073 174.833 174.900 0.010 0.000 1.181 337 G CA -0.087 45.022 45.100 0.014 0.000 0.871 337 G HN 0.541 nan 8.290 nan 0.000 0.490 338 E N 1.527 121.732 120.200 0.009 0.000 2.331 338 E HA 0.065 4.415 4.350 0.000 0.000 0.272 338 E C 0.953 177.556 176.600 0.005 0.000 1.036 338 E CA -0.287 56.117 56.400 0.006 0.000 0.864 338 E CB 1.447 31.151 29.700 0.006 0.000 1.035 338 E HN 0.678 nan 8.360 nan 0.000 0.408 339 E N 1.731 121.933 120.200 0.004 0.000 2.160 339 E HA -0.257 4.093 4.350 0.000 0.000 0.195 339 E C 1.834 178.434 176.600 0.001 0.000 0.991 339 E CA 1.013 57.414 56.400 0.002 0.000 0.810 339 E CB -0.039 29.662 29.700 0.002 0.000 0.742 339 E HN 0.607 nan 8.360 nan 0.000 0.466 340 A N 1.779 124.600 122.820 0.001 0.000 1.859 340 A HA -0.230 4.090 4.320 0.000 0.000 0.217 340 A C 2.437 180.021 177.584 -0.000 0.000 1.198 340 A CA 2.159 54.197 52.037 0.000 0.000 0.629 340 A CB -0.852 18.149 19.000 0.001 0.000 0.830 340 A HN 0.322 nan 8.150 nan 0.000 0.446 341 A N -0.546 122.274 122.820 0.001 0.000 1.898 341 A HA -0.033 4.287 4.320 0.000 0.000 0.216 341 A C 2.181 179.764 177.584 -0.002 0.000 1.181 341 A CA 1.524 53.561 52.037 -0.001 0.000 0.620 341 A CB -0.606 18.395 19.000 0.001 0.000 0.819 341 A HN 0.508 nan 8.150 nan 0.000 0.442 342 I N -0.965 119.605 120.570 -0.000 0.000 2.142 342 I HA -0.255 3.915 4.170 0.000 0.000 0.240 342 I C 2.751 178.866 176.117 -0.002 0.000 1.078 342 I CA 1.727 63.027 61.300 -0.001 0.000 1.343 342 I CB -0.288 37.714 38.000 0.002 0.000 1.046 342 I HN 0.330 nan 8.210 nan 0.000 0.405 343 Q N 1.278 121.077 119.800 -0.002 0.000 2.170 343 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 343 Q C 2.001 177.999 176.000 -0.004 0.000 0.976 343 Q CA 1.962 57.764 55.803 -0.003 0.000 0.858 343 Q CB -0.721 28.016 28.738 -0.002 0.000 0.907 343 Q HN 0.501 nan 8.270 nan 0.000 0.433 344 G N -0.321 108.476 108.800 -0.004 0.000 2.403 344 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 344 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 344 G C 1.587 176.482 174.900 -0.007 0.000 1.154 344 G CA 0.663 45.759 45.100 -0.005 0.000 0.784 344 G HN 0.365 nan 8.290 nan 0.000 0.538 345 R N 0.191 120.686 120.500 -0.008 0.000 2.081 345 R HA 0.003 4.343 4.340 0.000 0.000 0.235 345 R C 2.548 178.840 176.300 -0.013 0.000 1.131 345 R CA 1.353 57.446 56.100 -0.011 0.000 0.960 345 R CB -0.753 29.540 30.300 -0.012 0.000 0.856 345 R HN 0.184 nan 8.270 nan 0.000 0.436 346 V N 0.861 120.769 119.914 -0.010 0.000 2.255 346 V HA -0.271 3.849 4.120 0.000 0.000 0.247 346 V C 2.365 178.452 176.094 -0.011 0.000 1.051 346 V CA 2.084 64.378 62.300 -0.011 0.000 1.018 346 V CB -0.990 30.828 31.823 -0.007 0.000 0.641 346 V HN 0.586 nan 8.190 nan 0.000 0.445 347 A N -1.128 121.686 122.820 -0.009 0.000 1.940 347 A HA -0.314 4.006 4.320 0.000 0.000 0.219 347 A C 2.163 179.741 177.584 -0.011 0.000 1.176 347 A CA 2.145 54.177 52.037 -0.009 0.000 0.631 347 A CB -0.482 18.514 19.000 -0.007 0.000 0.814 347 A HN 0.663 nan 8.150 nan 0.000 0.446 348 Q N -0.513 119.280 119.800 -0.012 0.000 1.993 348 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 348 Q C 2.105 178.095 176.000 -0.017 0.000 0.984 348 Q CA 1.719 57.514 55.803 -0.014 0.000 0.837 348 Q CB -0.356 28.373 28.738 -0.015 0.000 0.902 348 Q HN 0.753 nan 8.270 nan 0.000 0.423 349 I N 0.278 120.837 120.570 -0.019 0.000 2.208 349 I HA -0.306 3.864 4.170 0.000 0.000 0.245 349 I C 2.541 178.645 176.117 -0.022 0.000 1.097 349 I CA 1.168 62.454 61.300 -0.024 0.000 1.363 349 I CB -0.314 37.670 38.000 -0.026 0.000 1.051 349 I HN 0.148 nan 8.210 nan 0.000 0.413 350 R N 0.575 121.065 120.500 -0.018 0.000 2.152 350 R HA -0.181 4.159 4.340 0.000 0.000 0.232 350 R C 2.307 178.598 176.300 -0.014 0.000 1.117 350 R CA 1.288 57.379 56.100 -0.015 0.000 0.981 350 R CB -0.036 30.257 30.300 -0.012 0.000 0.870 350 R HN 0.446 nan 8.270 nan 0.000 0.451 351 Q N -0.575 119.217 119.800 -0.014 0.000 2.137 351 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 351 Q C 1.959 177.950 176.000 -0.014 0.000 0.960 351 Q CA 0.932 56.728 55.803 -0.012 0.000 0.847 351 Q CB 0.272 29.003 28.738 -0.011 0.000 0.915 351 Q HN 0.482 nan 8.270 nan 0.000 0.448 352 Q N 0.362 120.151 119.800 -0.018 0.000 2.135 352 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 352 Q C 2.073 178.060 176.000 -0.021 0.000 0.981 352 Q CA 1.066 56.857 55.803 -0.020 0.000 0.856 352 Q CB -0.263 28.459 28.738 -0.027 0.000 0.902 352 Q HN 0.467 nan 8.270 nan 0.000 0.425 353 I N 1.370 121.927 120.570 -0.022 0.000 2.286 353 I HA -0.247 3.924 4.170 0.000 0.000 0.248 353 I C 2.143 178.251 176.117 -0.015 0.000 1.115 353 I CA 1.031 62.318 61.300 -0.021 0.000 1.392 353 I CB -0.291 37.696 38.000 -0.022 0.000 1.065 353 I HN 0.156 nan 8.210 nan 0.000 0.418 354 E N 1.031 121.224 120.200 -0.012 0.000 2.107 354 E HA -0.186 4.164 4.350 0.000 0.000 0.191 354 E C 1.749 178.345 176.600 -0.007 0.000 0.982 354 E CA 1.127 57.521 56.400 -0.009 0.000 0.809 354 E CB -0.270 29.426 29.700 -0.007 0.000 0.756 354 E HN 0.633 nan 8.360 nan 0.000 0.459 355 E N 0.971 121.166 120.200 -0.008 0.000 2.442 355 E HA 0.189 4.539 4.350 0.000 0.000 0.195 355 E C 0.464 177.060 176.600 -0.006 0.000 1.030 355 E CA 0.077 56.474 56.400 -0.007 0.000 0.869 355 E CB 0.261 29.957 29.700 -0.008 0.000 0.857 355 E HN 0.069 nan 8.360 nan 0.000 0.505 356 A N 1.859 124.675 122.820 -0.008 0.000 2.561 356 A HA 0.014 4.334 4.320 0.000 0.000 0.251 356 A C 1.187 178.772 177.584 0.002 0.000 1.062 356 A CA 0.524 52.558 52.037 -0.006 0.000 0.761 356 A CB -0.163 18.829 19.000 -0.013 0.000 0.986 356 A HN 0.247 nan 8.150 nan 0.000 0.510 357 T N -0.558 114.001 114.554 0.008 0.000 3.105 357 T HA 0.401 4.751 4.350 0.000 0.000 0.253 357 T C 0.385 175.098 174.700 0.022 0.000 1.047 357 T CA 0.384 62.492 62.100 0.013 0.000 0.944 357 T CB -0.281 68.594 68.868 0.011 0.000 1.016 357 T HN 1.153 nan 8.240 nan 0.000 0.544 358 S N -0.194 115.524 115.700 0.030 0.000 2.572 358 S HA 0.341 4.811 4.470 0.000 0.000 0.274 358 S C -0.076 174.557 174.600 0.055 0.000 1.150 358 S CA -0.630 57.600 58.200 0.051 0.000 0.944 358 S CB 1.602 64.848 63.200 0.076 0.000 1.071 358 S HN 0.021 nan 8.310 nan 0.000 0.479 359 D N 2.410 122.848 120.400 0.063 0.000 2.116 359 D HA -0.144 4.496 4.640 0.000 0.000 0.193 359 D C 1.359 177.700 176.300 0.068 0.000 0.998 359 D CA 1.805 55.839 54.000 0.056 0.000 0.836 359 D CB -0.353 40.485 40.800 0.063 0.000 0.951 359 D HN 0.740 nan 8.370 nan 0.000 0.449 360 Y N 1.968 122.269 120.300 0.003 0.000 2.081 360 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 360 Y C 1.673 177.571 175.900 -0.003 0.000 1.163 360 Y CA 2.149 60.252 58.100 0.004 0.000 1.135 360 Y CB -0.441 38.023 38.460 0.008 0.000 0.970 360 Y HN -0.070 nan 8.280 nan 0.000 0.498 361 D N -0.810 119.566 120.400 -0.039 0.000 2.117 361 D HA -0.151 4.490 4.640 0.000 0.000 0.197 361 D C 2.256 178.479 176.300 -0.128 0.000 0.987 361 D CA 1.473 55.406 54.000 -0.111 0.000 0.829 361 D CB -0.234 40.561 40.800 -0.010 0.000 0.961 361 D HN 0.249 nan 8.370 nan 0.000 0.460 362 R N 0.782 121.238 120.500 -0.074 0.000 2.097 362 R HA -0.175 4.165 4.340 0.000 0.000 0.236 362 R C 1.959 178.206 176.300 -0.087 0.000 1.135 362 R CA 1.491 57.555 56.100 -0.061 0.000 0.934 362 R CB -0.023 30.260 30.300 -0.028 0.000 0.846 362 R HN 0.187 nan 8.270 nan 0.000 0.431 363 E N 0.655 120.791 120.200 -0.107 0.000 2.085 363 E HA -0.218 4.133 4.350 0.000 0.000 0.194 363 E C 1.888 178.398 176.600 -0.149 0.000 0.994 363 E CA 1.004 57.339 56.400 -0.109 0.000 0.801 363 E CB -0.189 29.454 29.700 -0.095 0.000 0.743 363 E HN 0.245 nan 8.360 nan 0.000 0.453 364 K N 0.899 121.145 120.400 -0.257 0.000 2.103 364 K HA -0.056 4.264 4.320 0.000 0.000 0.207 364 K C 2.431 178.943 176.600 -0.146 0.000 1.048 364 K CA 0.682 56.820 56.287 -0.249 0.000 0.930 364 K CB -0.541 31.729 32.500 -0.383 0.000 0.716 364 K HN 0.200 nan 8.250 nan 0.000 0.444 365 L N 0.867 122.015 121.223 -0.125 0.000 2.005 365 L HA -0.193 4.148 4.340 0.000 0.000 0.207 365 L C 2.594 179.428 176.870 -0.061 0.000 1.072 365 L CA 1.242 56.033 54.840 -0.082 0.000 0.744 365 L CB -0.511 41.508 42.059 -0.068 0.000 0.895 365 L HN 0.198 nan 8.230 nan 0.000 0.433 366 Q N -0.033 119.732 119.800 -0.058 0.000 2.152 366 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 366 Q C 2.107 178.087 176.000 -0.034 0.000 0.985 366 Q CA 1.746 57.525 55.803 -0.040 0.000 0.863 366 Q CB -0.186 28.532 28.738 -0.035 0.000 0.904 366 Q HN 0.533 nan 8.270 nan 0.000 0.422 367 E N 0.275 120.449 120.200 -0.044 0.000 2.077 367 E HA -0.176 4.174 4.350 0.000 0.000 0.193 367 E C 2.097 178.684 176.600 -0.023 0.000 0.989 367 E CA 0.765 57.147 56.400 -0.030 0.000 0.800 367 E CB 0.015 29.693 29.700 -0.037 0.000 0.746 367 E HN 0.275 nan 8.360 nan 0.000 0.452 368 R N 0.437 120.916 120.500 -0.035 0.000 2.066 368 R HA -0.127 4.213 4.340 0.000 0.000 0.232 368 R C 2.757 179.045 176.300 -0.020 0.000 1.131 368 R CA 1.586 57.668 56.100 -0.030 0.000 0.955 368 R CB -0.780 29.494 30.300 -0.044 0.000 0.851 368 R HN 0.219 nan 8.270 nan 0.000 0.432 369 V N -0.867 119.034 119.914 -0.022 0.000 2.287 369 V HA -0.189 3.932 4.120 0.000 0.000 0.248 369 V C 2.393 178.482 176.094 -0.008 0.000 1.053 369 V CA 1.924 64.215 62.300 -0.015 0.000 1.027 369 V CB -1.228 30.585 31.823 -0.017 0.000 0.646 369 V HN 0.266 nan 8.190 nan 0.000 0.447 370 A N 0.524 123.340 122.820 -0.008 0.000 1.917 370 A HA -0.257 4.063 4.320 0.000 0.000 0.219 370 A C 2.341 179.929 177.584 0.005 0.000 1.182 370 A CA 2.528 54.564 52.037 -0.002 0.000 0.633 370 A CB -0.703 18.296 19.000 -0.002 0.000 0.819 370 A HN 0.662 nan 8.150 nan 0.000 0.448 371 K N -1.326 119.079 120.400 0.009 0.000 2.026 371 K HA -0.073 4.247 4.320 0.000 0.000 0.208 371 K C 1.888 178.500 176.600 0.020 0.000 1.048 371 K CA 1.344 57.644 56.287 0.022 0.000 0.929 371 K CB -0.265 32.255 32.500 0.033 0.000 0.713 371 K HN 0.350 nan 8.250 nan 0.000 0.439 372 L N 0.256 121.485 121.223 0.009 0.000 2.131 372 L HA 0.019 4.359 4.340 0.000 0.000 0.206 372 L C 1.950 178.823 176.870 0.006 0.000 1.087 372 L CA 1.488 56.332 54.840 0.007 0.000 0.767 372 L CB -0.414 41.643 42.059 -0.002 0.000 0.917 372 L HN 0.087 nan 8.230 nan 0.000 0.441 373 A N -1.522 121.299 122.820 0.003 0.000 2.132 373 A HA 0.232 4.552 4.320 0.000 0.000 0.213 373 A C 2.157 179.744 177.584 0.004 0.000 1.154 373 A CA 0.750 52.788 52.037 0.002 0.000 0.753 373 A CB -0.817 18.183 19.000 -0.001 0.000 0.826 373 A HN 0.431 nan 8.150 nan 0.000 0.469 374 G N -0.724 108.080 108.800 0.006 0.000 2.494 374 G HA2 0.371 4.331 3.960 0.000 0.000 0.216 374 G HA3 0.371 4.331 3.960 0.000 0.000 0.216 374 G C 1.162 176.067 174.900 0.008 0.000 1.140 374 G CA 0.663 45.767 45.100 0.007 0.000 0.801 374 G HN 1.503 nan 8.290 nan 0.000 0.536 375 G N -1.268 107.539 108.800 0.012 0.000 2.601 375 G HA2 -0.071 3.890 3.960 0.000 0.000 0.252 375 G HA3 -0.071 3.890 3.960 0.000 0.000 0.252 375 G C -0.533 174.375 174.900 0.013 0.000 1.294 375 G CA -0.004 45.103 45.100 0.012 0.000 0.912 375 G HN 1.093 nan 8.290 nan 0.000 0.574 376 V N 0.314 120.234 119.914 0.010 0.000 2.612 376 V HA 0.675 4.795 4.120 0.000 0.000 0.301 376 V C 0.608 176.705 176.094 0.005 0.000 1.059 376 V CA -0.051 62.253 62.300 0.008 0.000 0.886 376 V CB 1.285 33.114 31.823 0.009 0.000 1.007 376 V HN 2.094 nan 8.190 nan 0.000 0.426 377 A N 4.717 127.539 122.820 0.003 0.000 2.409 377 A HA 0.692 5.012 4.320 0.000 0.000 0.262 377 A C -0.366 177.219 177.584 0.002 0.000 1.113 377 A CA -0.195 51.843 52.037 0.002 0.000 0.790 377 A CB 0.626 19.627 19.000 0.002 0.000 1.046 377 A HN 0.796 nan 8.150 nan 0.000 0.496 378 V N 5.133 125.048 119.914 0.001 0.000 2.350 378 V HA 0.237 4.357 4.120 0.000 0.000 0.285 378 V C -0.078 176.016 176.094 0.001 0.000 1.014 378 V CA -0.132 62.169 62.300 0.001 0.000 0.831 378 V CB 0.987 32.810 31.823 -0.001 0.000 1.000 378 V HN 0.747 nan 8.190 nan 0.000 0.433 379 I N 5.479 126.050 120.570 0.002 0.000 2.322 379 I HA 0.275 4.445 4.170 0.000 0.000 0.292 379 I C 0.441 176.559 176.117 0.001 0.000 1.060 379 I CA -0.054 61.247 61.300 0.002 0.000 1.309 379 I CB 0.559 38.561 38.000 0.004 0.000 1.415 379 I HN 0.477 nan 8.210 nan 0.000 0.492 380 K N 5.893 126.293 120.400 0.000 0.000 2.240 380 K HA 0.459 4.779 4.320 0.000 0.000 0.271 380 K C -0.874 175.726 176.600 -0.000 0.000 1.018 380 K CA -0.654 55.632 56.287 -0.000 0.000 0.874 380 K CB 2.085 34.584 32.500 -0.002 0.000 1.098 380 K HN 0.306 nan 8.250 nan 0.000 0.458 381 V N 2.904 122.818 119.914 -0.000 0.000 2.385 381 V HA 0.231 4.351 4.120 0.000 0.000 0.269 381 V C 0.727 176.821 176.094 -0.001 0.000 1.043 381 V CA -0.671 61.630 62.300 0.000 0.000 0.906 381 V CB 1.086 32.909 31.823 0.001 0.000 0.995 381 V HN 0.901 nan 8.190 nan 0.000 0.467 382 G N 3.407 112.207 108.800 -0.001 0.000 2.420 382 G HA2 0.749 4.709 3.960 0.000 0.000 0.284 382 G HA3 0.749 4.709 3.960 0.000 0.000 0.284 382 G C -0.349 174.551 174.900 -0.001 0.000 1.177 382 G CA 0.291 45.391 45.100 -0.001 0.000 0.841 382 G HN 1.214 nan 8.290 nan 0.000 0.527 383 A N -0.127 122.692 122.820 -0.002 0.000 2.564 383 A HA 0.775 5.096 4.320 0.000 0.000 0.291 383 A C 0.722 178.304 177.584 -0.002 0.000 1.102 383 A CA 0.343 52.379 52.037 -0.002 0.000 0.660 383 A CB 0.494 19.492 19.000 -0.002 0.000 1.283 383 A HN 1.745 nan 8.150 nan 0.000 0.430 384 A N -0.479 122.339 122.820 -0.002 0.000 1.935 384 A HA 0.451 4.771 4.320 0.000 0.000 0.214 384 A C 1.209 178.791 177.584 -0.002 0.000 1.178 384 A CA 2.238 54.274 52.037 -0.002 0.000 0.640 384 A CB -0.484 18.515 19.000 -0.002 0.000 0.825 384 A HN 2.062 nan 8.150 nan 0.000 0.447 385 T N -4.525 110.028 114.554 -0.002 0.000 2.901 385 T HA 0.471 4.821 4.350 0.000 0.000 0.293 385 T C 0.446 175.144 174.700 -0.003 0.000 1.084 385 T CA 0.062 62.160 62.100 -0.003 0.000 1.008 385 T CB 1.853 70.720 68.868 -0.003 0.000 1.170 385 T HN 0.220 nan 8.240 nan 0.000 0.509 386 E N 0.103 120.301 120.200 -0.003 0.000 2.097 386 E HA -0.164 4.186 4.350 0.000 0.000 0.196 386 E C 1.832 178.430 176.600 -0.003 0.000 1.000 386 E CA 1.686 58.084 56.400 -0.003 0.000 0.804 386 E CB -0.263 29.435 29.700 -0.003 0.000 0.740 386 E HN 0.548 nan 8.360 nan 0.000 0.454 387 V N 0.869 120.781 119.914 -0.003 0.000 2.295 387 V HA -0.238 3.883 4.120 0.000 0.000 0.246 387 V C 2.128 178.220 176.094 -0.003 0.000 1.049 387 V CA 2.204 64.502 62.300 -0.003 0.000 1.024 387 V CB -0.594 31.227 31.823 -0.003 0.000 0.648 387 V HN 0.258 nan 8.190 nan 0.000 0.447 388 E N -0.697 119.501 120.200 -0.003 0.000 2.204 388 E HA -0.162 4.188 4.350 0.000 0.000 0.194 388 E C 2.134 178.732 176.600 -0.003 0.000 0.989 388 E CA 0.962 57.360 56.400 -0.003 0.000 0.824 388 E CB -0.099 29.599 29.700 -0.003 0.000 0.756 388 E HN 0.463 nan 8.360 nan 0.000 0.477 389 M N 0.636 120.234 119.600 -0.003 0.000 2.160 389 M HA -0.118 4.362 4.480 0.000 0.000 0.264 389 M C 1.567 177.866 176.300 -0.002 0.000 1.073 389 M CA 1.250 56.549 55.300 -0.002 0.000 1.142 389 M CB 0.036 32.635 32.600 -0.002 0.000 1.358 389 M HN -0.115 nan 8.290 nan 0.000 0.422 390 K N 0.468 120.866 120.400 -0.003 0.000 2.152 390 K HA -0.197 4.123 4.320 0.000 0.000 0.206 390 K C 1.803 178.401 176.600 -0.003 0.000 1.048 390 K CA 1.355 57.640 56.287 -0.003 0.000 0.933 390 K CB -0.683 31.815 32.500 -0.003 0.000 0.721 390 K HN 0.566 nan 8.250 nan 0.000 0.447 391 E N 1.330 121.528 120.200 -0.003 0.000 2.028 391 E HA -0.171 4.179 4.350 0.000 0.000 0.191 391 E C 2.110 178.709 176.600 -0.003 0.000 0.988 391 E CA 1.043 57.441 56.400 -0.004 0.000 0.799 391 E CB 0.095 29.793 29.700 -0.004 0.000 0.755 391 E HN 0.190 nan 8.360 nan 0.000 0.447 392 K N 0.991 121.390 120.400 -0.002 0.000 2.097 392 K HA -0.200 4.120 4.320 0.000 0.000 0.206 392 K C 2.293 178.893 176.600 0.000 0.000 1.049 392 K CA 1.433 57.719 56.287 -0.001 0.000 0.933 392 K CB -0.062 32.438 32.500 -0.001 0.000 0.717 392 K HN -0.060 nan 8.250 nan 0.000 0.442 393 K N 0.204 120.604 120.400 0.000 0.000 2.063 393 K HA -0.162 4.158 4.320 0.000 0.000 0.208 393 K C 1.970 178.571 176.600 0.002 0.000 1.048 393 K CA 1.332 57.620 56.287 0.001 0.000 0.928 393 K CB -0.201 32.300 32.500 0.000 0.000 0.713 393 K HN 0.210 nan 8.250 nan 0.000 0.442 394 A N 1.518 124.338 122.820 -0.001 0.000 1.883 394 A HA -0.182 4.138 4.320 0.000 0.000 0.217 394 A C 2.153 179.736 177.584 -0.001 0.000 1.186 394 A CA 1.557 53.592 52.037 -0.003 0.000 0.624 394 A CB -0.539 18.457 19.000 -0.007 0.000 0.822 394 A HN 0.342 nan 8.150 nan 0.000 0.444 395 R N -0.833 119.667 120.500 -0.000 0.000 2.081 395 R HA -0.088 4.252 4.340 0.000 0.000 0.235 395 R C 2.060 178.364 176.300 0.008 0.000 1.131 395 R CA 1.502 57.603 56.100 0.002 0.000 0.960 395 R CB -0.448 29.853 30.300 0.001 0.000 0.856 395 R HN 0.414 nan 8.270 nan 0.000 0.436 396 V N 0.897 120.816 119.914 0.009 0.000 2.358 396 V HA -0.219 3.901 4.120 0.000 0.000 0.246 396 V C 1.927 178.034 176.094 0.022 0.000 1.047 396 V CA 1.739 64.047 62.300 0.013 0.000 1.035 396 V CB -0.378 31.451 31.823 0.010 0.000 0.658 396 V HN 0.351 nan 8.190 nan 0.000 0.452 397 E N -0.091 120.122 120.200 0.021 0.000 2.058 397 E HA -0.245 4.105 4.350 0.000 0.000 0.194 397 E C 2.035 178.667 176.600 0.052 0.000 0.997 397 E CA 1.614 58.034 56.400 0.033 0.000 0.801 397 E CB -0.165 29.547 29.700 0.019 0.000 0.746 397 E HN 0.582 nan 8.360 nan 0.000 0.450 398 D N 0.050 120.467 120.400 0.028 0.000 2.097 398 D HA -0.126 4.514 4.640 0.000 0.000 0.195 398 D C 1.906 178.244 176.300 0.064 0.000 0.989 398 D CA 1.261 55.277 54.000 0.028 0.000 0.827 398 D CB -0.234 40.565 40.800 -0.002 0.000 0.966 398 D HN 0.161 nan 8.370 nan 0.000 0.456 399 A N 0.900 123.747 122.820 0.044 0.000 1.902 399 A HA -0.160 4.160 4.320 0.000 0.000 0.217 399 A C 2.177 179.792 177.584 0.052 0.000 1.181 399 A CA 1.052 53.114 52.037 0.041 0.000 0.623 399 A CB -0.697 18.318 19.000 0.024 0.000 0.818 399 A HN 0.240 nan 8.150 nan 0.000 0.443 400 L N -0.779 120.478 121.223 0.056 0.000 2.017 400 L HA -0.189 4.151 4.340 0.000 0.000 0.208 400 L C 2.404 179.309 176.870 0.059 0.000 1.073 400 L CA 2.677 57.544 54.840 0.046 0.000 0.745 400 L CB -0.892 41.192 42.059 0.041 0.000 0.894 400 L HN 0.618 nan 8.230 nan 0.000 0.432 401 H N -0.231 118.839 119.070 0.000 0.000 2.319 401 H HA -0.173 4.383 4.556 0.000 0.000 0.297 401 H C 1.927 177.257 175.328 0.003 0.000 1.097 401 H CA 1.896 57.944 56.048 0.001 0.000 1.285 401 H CB 0.090 29.852 29.762 0.001 0.000 1.368 401 H HN 0.490 nan 8.280 nan 0.000 0.495 402 A N -0.187 122.737 122.820 0.173 0.000 1.902 402 A HA -0.132 4.188 4.320 0.000 0.000 0.217 402 A C 2.665 180.265 177.584 0.025 0.000 1.181 402 A CA 1.987 54.085 52.037 0.103 0.000 0.623 402 A CB -0.915 18.138 19.000 0.088 0.000 0.818 402 A HN 0.520 nan 8.150 nan 0.000 0.443 403 T N -0.705 113.859 114.554 0.016 0.000 2.867 403 T HA -0.104 4.247 4.350 0.000 0.000 0.268 403 T C 2.140 176.827 174.700 -0.023 0.000 1.057 403 T CA 1.257 63.357 62.100 -0.001 0.000 1.136 403 T CB -0.206 68.664 68.868 0.004 0.000 0.874 403 T HN 0.299 nan 8.240 nan 0.000 0.466 404 R N 1.525 121.994 120.500 -0.051 0.000 2.075 404 R HA 0.164 4.504 4.340 0.000 0.000 0.232 404 R C 2.534 178.785 176.300 -0.081 0.000 1.126 404 R CA 1.569 57.623 56.100 -0.076 0.000 0.963 404 R CB -1.052 29.173 30.300 -0.125 0.000 0.858 404 R HN 0.407 nan 8.270 nan 0.000 0.435 405 A N 0.491 123.252 122.820 -0.099 0.000 1.902 405 A HA -0.081 4.239 4.320 0.000 0.000 0.217 405 A C 2.356 179.925 177.584 -0.026 0.000 1.181 405 A CA 1.912 53.910 52.037 -0.066 0.000 0.623 405 A CB -0.730 18.244 19.000 -0.044 0.000 0.818 405 A HN 0.405 nan 8.150 nan 0.000 0.443 406 A N -0.684 122.127 122.820 -0.015 0.000 1.933 406 A HA 0.000 4.320 4.320 0.000 0.000 0.218 406 A C 2.216 179.796 177.584 -0.007 0.000 1.175 406 A CA 1.747 53.781 52.037 -0.004 0.000 0.628 406 A CB -0.868 18.132 19.000 0.001 0.000 0.814 406 A HN 0.382 nan 8.150 nan 0.000 0.444 407 V N 0.144 120.050 119.914 -0.013 0.000 2.427 407 V HA -0.256 3.864 4.120 0.000 0.000 0.248 407 V C 2.376 178.463 176.094 -0.011 0.000 1.051 407 V CA 2.272 64.565 62.300 -0.012 0.000 1.048 407 V CB -0.767 31.047 31.823 -0.015 0.000 0.666 407 V HN 0.660 nan 8.190 nan 0.000 0.456 408 E N -0.357 119.833 120.200 -0.016 0.000 2.106 408 E HA -0.174 4.176 4.350 0.000 0.000 0.192 408 E C 1.626 178.223 176.600 -0.005 0.000 0.984 408 E CA 1.372 57.765 56.400 -0.012 0.000 0.806 408 E CB 0.037 29.727 29.700 -0.017 0.000 0.750 408 E HN 0.661 nan 8.360 nan 0.000 0.458 409 E N -1.288 118.910 120.200 -0.003 0.000 2.712 409 E HA 0.193 4.543 4.350 0.000 0.000 0.221 409 E C 0.303 176.905 176.600 0.003 0.000 0.943 409 E CA 0.161 56.562 56.400 0.001 0.000 1.259 409 E CB 1.697 31.398 29.700 0.003 0.000 1.167 409 E HN 0.209 nan 8.360 nan 0.000 0.569 410 G N 1.409 110.211 108.800 0.003 0.000 2.615 410 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 410 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 410 G C -0.379 174.526 174.900 0.008 0.000 1.339 410 G CA -0.428 44.675 45.100 0.005 0.000 0.884 410 G HN 0.524 nan 8.290 nan 0.000 0.559 411 V N -2.592 117.328 119.914 0.010 0.000 2.962 411 V HA 0.974 5.094 4.120 0.000 0.000 0.313 411 V C 0.514 176.617 176.094 0.014 0.000 1.099 411 V CA 0.053 62.361 62.300 0.013 0.000 0.971 411 V CB 1.275 33.105 31.823 0.012 0.000 1.028 411 V HN 2.430 nan 8.190 nan 0.000 0.430 412 V N -0.284 119.639 119.914 0.016 0.000 3.102 412 V HA 1.017 5.137 4.120 0.000 0.000 0.312 412 V C 0.506 176.612 176.094 0.020 0.000 1.135 412 V CA -0.662 61.650 62.300 0.019 0.000 1.022 412 V CB 1.304 33.139 31.823 0.020 0.000 1.056 412 V HN 2.074 nan 8.190 nan 0.000 0.436 413 A N 1.085 123.919 122.820 0.023 0.000 2.540 413 A HA 0.612 4.932 4.320 0.000 0.000 0.239 413 A C 0.875 178.471 177.584 0.020 0.000 1.061 413 A CA 0.721 52.771 52.037 0.022 0.000 0.758 413 A CB -0.515 18.503 19.000 0.031 0.000 0.991 413 A HN 1.986 nan 8.150 nan 0.000 0.502 414 G N 0.218 109.025 108.800 0.012 0.000 2.510 414 G HA2 0.540 4.500 3.960 0.000 0.000 0.280 414 G HA3 0.540 4.500 3.960 0.000 0.000 0.280 414 G C 1.103 176.010 174.900 0.012 0.000 1.386 414 G CA -0.095 45.011 45.100 0.011 0.000 1.047 414 G HN 2.269 nan 8.290 nan 0.000 0.527 415 G N -2.151 106.655 108.800 0.011 0.000 2.179 415 G HA2 0.201 4.161 3.960 0.000 0.000 0.257 415 G HA3 0.201 4.161 3.960 0.000 0.000 0.257 415 G C 1.540 176.460 174.900 0.032 0.000 1.010 415 G CA 1.125 46.238 45.100 0.020 0.000 0.736 415 G HN 2.480 nan 8.290 nan 0.000 0.513 416 G N -2.139 106.678 108.800 0.028 0.000 2.196 416 G HA2 -0.156 3.804 3.960 0.000 0.000 0.268 416 G HA3 -0.156 3.804 3.960 0.000 0.000 0.268 416 G C 2.061 176.982 174.900 0.035 0.000 0.975 416 G CA 2.097 47.215 45.100 0.030 0.000 0.648 416 G HN 2.193 nan 8.290 nan 0.000 0.538 417 V N 0.008 119.945 119.914 0.038 0.000 2.295 417 V HA 0.111 4.231 4.120 0.000 0.000 0.246 417 V C 2.940 179.060 176.094 0.043 0.000 1.049 417 V CA 2.778 65.105 62.300 0.046 0.000 1.024 417 V CB -0.898 30.957 31.823 0.053 0.000 0.648 417 V HN 1.533 nan 8.190 nan 0.000 0.447 418 A N 0.405 123.247 122.820 0.036 0.000 1.903 418 A HA -0.204 4.116 4.320 0.000 0.000 0.219 418 A C 2.255 179.857 177.584 0.030 0.000 1.191 418 A CA 2.565 54.621 52.037 0.032 0.000 0.638 418 A CB -0.873 18.143 19.000 0.026 0.000 0.823 418 A HN 0.659 nan 8.150 nan 0.000 0.451 419 L N -1.040 120.200 121.223 0.028 0.000 2.093 419 L HA -0.120 4.220 4.340 0.000 0.000 0.208 419 L C 2.503 179.389 176.870 0.027 0.000 1.085 419 L CA 0.996 55.851 54.840 0.024 0.000 0.755 419 L CB -0.390 41.682 42.059 0.023 0.000 0.904 419 L HN 0.390 nan 8.230 nan 0.000 0.435 420 I N -0.739 119.851 120.570 0.033 0.000 2.252 420 I HA -0.248 3.922 4.170 0.000 0.000 0.245 420 I C 2.723 178.862 176.117 0.038 0.000 1.102 420 I CA 0.816 62.138 61.300 0.036 0.000 1.385 420 I CB -0.131 37.896 38.000 0.044 0.000 1.064 420 I HN 0.245 nan 8.210 nan 0.000 0.414 421 R N 0.119 120.644 120.500 0.042 0.000 2.081 421 R HA -0.094 4.246 4.340 0.000 0.000 0.235 421 R C 2.202 178.520 176.300 0.029 0.000 1.131 421 R CA 1.066 57.190 56.100 0.040 0.000 0.960 421 R CB -1.043 29.284 30.300 0.044 0.000 0.856 421 R HN 0.254 nan 8.270 nan 0.000 0.436 422 V N 1.232 121.161 119.914 0.025 0.000 2.307 422 V HA -0.207 3.913 4.120 0.000 0.000 0.245 422 V C 2.532 178.636 176.094 0.016 0.000 1.045 422 V CA 1.785 64.096 62.300 0.018 0.000 1.024 422 V CB -0.881 30.951 31.823 0.016 0.000 0.651 422 V HN 0.313 nan 8.190 nan 0.000 0.449 423 A N 0.808 123.639 122.820 0.018 0.000 1.908 423 A HA -0.258 4.062 4.320 0.000 0.000 0.218 423 A C 2.551 180.144 177.584 0.015 0.000 1.181 423 A CA 2.615 54.661 52.037 0.015 0.000 0.627 423 A CB -0.851 18.159 19.000 0.016 0.000 0.818 423 A HN 0.707 nan 8.150 nan 0.000 0.445 424 S N -0.455 115.257 115.700 0.018 0.000 2.423 424 S HA -0.103 4.367 4.470 0.000 0.000 0.231 424 S C 1.724 176.332 174.600 0.013 0.000 1.014 424 S CA 1.346 59.556 58.200 0.017 0.000 0.965 424 S CB -0.329 62.883 63.200 0.021 0.000 0.785 424 S HN 0.587 nan 8.310 nan 0.000 0.495 425 K N 0.727 121.135 120.400 0.014 0.000 2.362 425 K HA 0.189 4.509 4.320 0.000 0.000 0.200 425 K C 1.135 177.740 176.600 0.008 0.000 1.046 425 K CA 0.744 57.038 56.287 0.011 0.000 0.952 425 K CB -0.245 32.262 32.500 0.011 0.000 0.753 425 K HN 0.449 nan 8.250 nan 0.000 0.466 426 L N -0.301 120.926 121.223 0.008 0.000 2.700 426 L HA 0.194 4.534 4.340 0.000 0.000 0.234 426 L C 1.820 178.693 176.870 0.005 0.000 1.156 426 L CA -0.208 54.636 54.840 0.006 0.000 0.946 426 L CB -0.052 42.011 42.059 0.005 0.000 1.216 426 L HN 0.055 nan 8.230 nan 0.000 0.493 427 A N 0.201 123.025 122.820 0.006 0.000 2.084 427 A HA -0.216 4.104 4.320 0.000 0.000 0.221 427 A C 1.591 179.178 177.584 0.003 0.000 1.161 427 A CA 1.824 53.864 52.037 0.005 0.000 0.653 427 A CB -0.231 18.771 19.000 0.005 0.000 0.802 427 A HN 0.354 nan 8.150 nan 0.000 0.457 428 D N -1.524 118.878 120.400 0.003 0.000 2.369 428 D HA 0.170 4.810 4.640 0.000 0.000 0.211 428 D C 0.250 176.551 176.300 0.002 0.000 1.077 428 D CA -0.264 53.738 54.000 0.002 0.000 0.842 428 D CB -0.042 40.759 40.800 0.002 0.000 0.947 428 D HN 0.353 nan 8.370 nan 0.000 0.509 429 L N 1.773 122.997 121.223 0.002 0.000 2.490 429 L HA 0.120 4.460 4.340 0.000 0.000 0.274 429 L C 0.062 176.932 176.870 0.001 0.000 1.201 429 L CA 0.622 55.463 54.840 0.002 0.000 0.869 429 L CB 0.178 42.238 42.059 0.002 0.000 1.123 429 L HN -0.232 nan 8.230 nan 0.000 0.484 430 R N 2.946 123.447 120.500 0.001 0.000 2.808 430 R HA 0.717 5.057 4.340 0.000 0.000 0.272 430 R C -0.192 176.108 176.300 0.001 0.000 0.995 430 R CA -0.288 55.812 56.100 0.001 0.000 0.917 430 R CB 1.522 31.822 30.300 0.001 0.000 1.217 430 R HN 0.818 nan 8.270 nan 0.000 0.471 431 G N -0.297 108.504 108.800 0.001 0.000 3.212 431 G HA2 0.230 4.190 3.960 0.000 0.000 0.188 431 G HA3 0.230 4.190 3.960 0.000 0.000 0.188 431 G C -0.077 174.824 174.900 0.001 0.000 1.254 431 G CA -0.224 44.876 45.100 0.001 0.000 0.957 431 G HN 0.397 nan 8.290 nan 0.000 0.596 432 Q N -0.343 119.457 119.800 0.001 0.000 2.398 432 Q HA 0.172 4.512 4.340 0.000 0.000 0.204 432 Q C 0.080 176.081 176.000 0.001 0.000 0.932 432 Q CA 0.674 56.477 55.803 0.001 0.000 0.916 432 Q CB 0.180 28.919 28.738 0.001 0.000 1.024 432 Q HN 0.587 nan 8.270 nan 0.000 0.504 433 N N -2.617 116.083 118.700 0.001 0.000 3.106 433 N HA 0.196 4.936 4.740 0.000 0.000 0.253 433 N C 0.292 175.803 175.510 0.002 0.000 1.506 433 N CA 0.087 53.138 53.050 0.001 0.000 0.876 433 N CB 0.104 38.593 38.487 0.002 0.000 1.452 433 N HN -0.158 nan 8.380 nan 0.000 0.542 434 E N -0.318 119.883 120.200 0.002 0.000 2.110 434 E HA -0.175 4.175 4.350 0.000 0.000 0.193 434 E C 0.871 177.472 176.600 0.002 0.000 0.988 434 E CA 1.972 58.373 56.400 0.002 0.000 0.804 434 E CB -1.106 28.595 29.700 0.002 0.000 0.745 434 E HN 0.657 nan 8.360 nan 0.000 0.458 435 D N 0.019 120.421 120.400 0.003 0.000 2.178 435 D HA -0.107 4.533 4.640 0.000 0.000 0.202 435 D C 2.115 178.417 176.300 0.003 0.000 0.974 435 D CA 1.151 55.153 54.000 0.003 0.000 0.841 435 D CB -0.212 40.590 40.800 0.004 0.000 0.953 435 D HN 0.578 nan 8.370 nan 0.000 0.478 436 Q N 0.048 119.850 119.800 0.003 0.000 2.172 436 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 436 Q C 1.671 177.673 176.000 0.002 0.000 0.964 436 Q CA 0.600 56.405 55.803 0.003 0.000 0.855 436 Q CB 0.063 28.802 28.738 0.002 0.000 0.918 436 Q HN 0.228 nan 8.270 nan 0.000 0.444 437 N N 0.070 118.771 118.700 0.002 0.000 2.188 437 N HA -0.109 4.631 4.740 0.000 0.000 0.184 437 N C 1.839 177.351 175.510 0.003 0.000 1.018 437 N CA 0.880 53.932 53.050 0.002 0.000 0.858 437 N CB -0.216 38.272 38.487 0.002 0.000 0.989 437 N HN 0.034 nan 8.380 nan 0.000 0.426 438 V N 0.930 120.846 119.914 0.003 0.000 2.358 438 V HA -0.132 3.988 4.120 0.000 0.000 0.246 438 V C 2.457 178.553 176.094 0.004 0.000 1.047 438 V CA 1.952 64.254 62.300 0.004 0.000 1.035 438 V CB -1.264 30.562 31.823 0.004 0.000 0.658 438 V HN 0.321 nan 8.190 nan 0.000 0.452 439 G N 0.090 108.892 108.800 0.004 0.000 2.513 439 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 439 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 439 G C 1.590 176.492 174.900 0.004 0.000 1.160 439 G CA 1.417 46.520 45.100 0.004 0.000 0.767 439 G HN 0.492 nan 8.290 nan 0.000 0.571 440 I N 0.241 120.813 120.570 0.003 0.000 2.226 440 I HA -0.126 4.044 4.170 0.000 0.000 0.245 440 I C 2.672 178.791 176.117 0.004 0.000 1.100 440 I CA 1.060 62.362 61.300 0.003 0.000 1.374 440 I CB -0.020 37.981 38.000 0.002 0.000 1.057 440 I HN -0.026 nan 8.210 nan 0.000 0.413 441 K N 0.339 120.741 120.400 0.004 0.000 2.097 441 K HA -0.055 4.265 4.320 0.000 0.000 0.205 441 K C 2.122 178.726 176.600 0.006 0.000 1.050 441 K CA 0.958 57.248 56.287 0.005 0.000 0.938 441 K CB -0.802 31.700 32.500 0.004 0.000 0.718 441 K HN 0.187 nan 8.250 nan 0.000 0.442 442 V N 1.610 121.527 119.914 0.006 0.000 2.255 442 V HA -0.281 3.839 4.120 0.000 0.000 0.247 442 V C 2.422 178.521 176.094 0.007 0.000 1.051 442 V CA 2.192 64.496 62.300 0.007 0.000 1.018 442 V CB -0.800 31.027 31.823 0.007 0.000 0.641 442 V HN 0.315 nan 8.190 nan 0.000 0.445 443 A N -0.484 122.340 122.820 0.007 0.000 1.898 443 A HA -0.095 4.225 4.320 0.000 0.000 0.216 443 A C 2.166 179.755 177.584 0.008 0.000 1.181 443 A CA 1.563 53.604 52.037 0.007 0.000 0.620 443 A CB -0.481 18.522 19.000 0.004 0.000 0.819 443 A HN 0.520 nan 8.150 nan 0.000 0.442 444 L N -1.341 119.887 121.223 0.007 0.000 2.083 444 L HA -0.142 4.198 4.340 0.000 0.000 0.209 444 L C 2.776 179.652 176.870 0.010 0.000 1.083 444 L CA 1.540 56.385 54.840 0.009 0.000 0.752 444 L CB -0.533 41.531 42.059 0.008 0.000 0.899 444 L HN 0.390 nan 8.230 nan 0.000 0.433 445 R N 0.329 120.835 120.500 0.009 0.000 2.075 445 R HA -0.118 4.222 4.340 0.000 0.000 0.232 445 R C 2.384 178.690 176.300 0.010 0.000 1.126 445 R CA 1.336 57.442 56.100 0.009 0.000 0.963 445 R CB -0.229 30.076 30.300 0.008 0.000 0.858 445 R HN 0.340 nan 8.270 nan 0.000 0.435 446 A N 0.243 123.069 122.820 0.011 0.000 2.070 446 A HA -0.141 4.179 4.320 0.000 0.000 0.220 446 A C 2.002 179.594 177.584 0.014 0.000 1.159 446 A CA 1.157 53.201 52.037 0.012 0.000 0.656 446 A CB -0.327 18.680 19.000 0.013 0.000 0.800 446 A HN 0.306 nan 8.150 nan 0.000 0.453 447 M N -0.573 119.035 119.600 0.014 0.000 2.394 447 M HA -0.105 4.375 4.480 0.000 0.000 0.264 447 M C 1.561 177.872 176.300 0.018 0.000 1.073 447 M CA 1.054 56.364 55.300 0.016 0.000 1.111 447 M CB -0.235 32.374 32.600 0.015 0.000 1.401 447 M HN 0.493 nan 8.290 nan 0.000 0.448 448 E N 0.506 120.716 120.200 0.017 0.000 2.274 448 E HA -0.085 4.265 4.350 0.000 0.000 0.194 448 E C 2.077 178.686 176.600 0.015 0.000 0.996 448 E CA 0.833 57.243 56.400 0.017 0.000 0.840 448 E CB -0.153 29.556 29.700 0.015 0.000 0.772 448 E HN 0.505 nan 8.360 nan 0.000 0.491 449 A N 2.474 125.303 122.820 0.014 0.000 1.917 449 A HA -0.147 4.173 4.320 0.000 0.000 0.219 449 A C -0.215 177.377 177.584 0.013 0.000 1.182 449 A CA 1.327 53.372 52.037 0.012 0.000 0.633 449 A CB -1.399 17.608 19.000 0.012 0.000 0.819 449 A HN 0.163 nan 8.150 nan 0.000 0.448 450 P HA -0.148 nan 4.420 nan 0.000 0.215 450 P C 1.784 179.095 177.300 0.019 0.000 1.157 450 P CA 0.936 64.047 63.100 0.018 0.000 0.868 450 P CB -0.148 31.565 31.700 0.021 0.000 0.788 451 L N -0.771 120.465 121.223 0.021 0.000 2.046 451 L HA -0.152 4.188 4.340 0.000 0.000 0.208 451 L C 2.446 179.320 176.870 0.008 0.000 1.077 451 L CA 1.710 56.563 54.840 0.022 0.000 0.747 451 L CB -0.253 41.823 42.059 0.027 0.000 0.896 451 L HN -0.194 nan 8.230 nan 0.000 0.432 452 R N -0.917 119.584 120.500 0.002 0.000 2.115 452 R HA -0.182 4.158 4.340 0.000 0.000 0.230 452 R C 2.263 178.559 176.300 -0.006 0.000 1.111 452 R CA 1.379 57.473 56.100 -0.010 0.000 0.976 452 R CB -0.185 30.112 30.300 -0.006 0.000 0.870 452 R HN 0.377 nan 8.270 nan 0.000 0.445 453 Q N 0.947 120.749 119.800 0.003 0.000 2.187 453 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 453 Q C 1.718 177.723 176.000 0.009 0.000 0.957 453 Q CA 1.224 57.030 55.803 0.005 0.000 0.857 453 Q CB 0.018 28.760 28.738 0.008 0.000 0.929 453 Q HN 0.305 nan 8.270 nan 0.000 0.453 454 I N -0.752 119.828 120.570 0.016 0.000 2.226 454 I HA -0.261 3.909 4.170 0.000 0.000 0.245 454 I C 1.936 178.076 176.117 0.037 0.000 1.100 454 I CA 0.853 62.170 61.300 0.029 0.000 1.374 454 I CB -0.201 37.823 38.000 0.041 0.000 1.057 454 I HN 0.061 nan 8.210 nan 0.000 0.413 455 V N 0.466 120.391 119.914 0.019 0.000 2.295 455 V HA -0.277 3.843 4.120 0.000 0.000 0.246 455 V C 2.365 178.455 176.094 -0.007 0.000 1.049 455 V CA 1.664 63.958 62.300 -0.010 0.000 1.024 455 V CB -0.545 31.211 31.823 -0.112 0.000 0.648 455 V HN 0.347 nan 8.190 nan 0.000 0.447 456 L N 0.863 122.080 121.223 -0.009 0.000 2.083 456 L HA -0.137 4.203 4.340 0.000 0.000 0.209 456 L C 2.171 179.043 176.870 0.004 0.000 1.083 456 L CA 1.866 56.703 54.840 -0.006 0.000 0.752 456 L CB -0.945 41.111 42.059 -0.005 0.000 0.899 456 L HN 0.323 nan 8.230 nan 0.000 0.433 457 N N -1.035 117.671 118.700 0.009 0.000 2.289 457 N HA -0.174 4.566 4.740 0.000 0.000 0.184 457 N C 1.769 177.288 175.510 0.015 0.000 1.016 457 N CA 1.626 54.682 53.050 0.011 0.000 0.872 457 N CB -0.792 37.701 38.487 0.010 0.000 0.973 457 N HN 0.435 nan 8.380 nan 0.000 0.433 458 C N -0.544 118.772 119.300 0.028 0.000 2.472 458 C HA 0.192 4.652 4.460 0.000 0.000 0.278 458 C C 1.770 176.776 174.990 0.028 0.000 1.447 458 C CA 0.382 59.423 59.018 0.038 0.000 1.773 458 C CB -1.257 26.536 27.740 0.088 0.000 1.793 458 C HN 0.628 nan 8.230 nan 0.000 0.544 459 G N 0.752 109.562 108.800 0.016 0.000 2.143 459 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 459 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 459 G C -0.153 174.752 174.900 0.009 0.000 0.991 459 G CA 0.327 45.433 45.100 0.011 0.000 0.689 459 G HN 0.527 nan 8.290 nan 0.000 0.522 460 E N 0.259 120.461 120.200 0.003 0.000 2.267 460 E HA 0.444 4.794 4.350 0.000 0.000 0.258 460 E C 0.261 176.837 176.600 -0.041 0.000 1.074 460 E CA -0.644 55.744 56.400 -0.020 0.000 0.915 460 E CB 0.594 30.269 29.700 -0.042 0.000 1.186 460 E HN 0.520 nan 8.360 nan 0.000 0.439 461 E N 1.595 121.764 120.200 -0.052 0.000 2.089 461 E HA 0.126 4.477 4.350 0.000 0.000 0.284 461 E C -1.712 174.847 176.600 -0.067 0.000 1.023 461 E CA -1.676 54.698 56.400 -0.044 0.000 0.819 461 E CB 0.971 30.655 29.700 -0.026 0.000 1.076 461 E HN 0.121 nan 8.360 nan 0.000 0.396 462 P HA -0.186 nan 4.420 nan 0.000 0.216 462 P C 1.142 178.416 177.300 -0.044 0.000 1.153 462 P CA 1.190 64.257 63.100 -0.056 0.000 0.858 462 P CB 0.338 32.019 31.700 -0.031 0.000 0.789 463 S N -1.244 114.439 115.700 -0.028 0.000 2.387 463 S HA -0.063 4.408 4.470 0.000 0.000 0.226 463 S C 1.932 176.524 174.600 -0.013 0.000 1.026 463 S CA 0.770 58.961 58.200 -0.016 0.000 0.972 463 S CB -0.914 62.281 63.200 -0.009 0.000 0.814 463 S HN -0.072 nan 8.310 nan 0.000 0.477 464 V N 1.373 121.276 119.914 -0.018 0.000 2.270 464 V HA -0.126 3.994 4.120 0.000 0.000 0.245 464 V C 2.300 178.396 176.094 0.004 0.000 1.043 464 V CA 1.479 63.776 62.300 -0.005 0.000 1.014 464 V CB -0.702 31.120 31.823 -0.002 0.000 0.645 464 V HN 0.328 nan 8.190 nan 0.000 0.447 465 V N 0.412 120.300 119.914 -0.044 0.000 2.343 465 V HA -0.268 3.852 4.120 0.000 0.000 0.247 465 V C 2.708 178.815 176.094 0.020 0.000 1.051 465 V CA 2.081 64.350 62.300 -0.052 0.000 1.036 465 V CB -1.235 30.363 31.823 -0.376 0.000 0.654 465 V HN 0.556 nan 8.190 nan 0.000 0.451 466 A N 0.397 123.213 122.820 -0.007 0.000 1.877 466 A HA -0.290 4.030 4.320 0.000 0.000 0.216 466 A C 2.082 179.689 177.584 0.039 0.000 1.186 466 A CA 2.324 54.373 52.037 0.019 0.000 0.620 466 A CB -0.894 18.110 19.000 0.006 0.000 0.822 466 A HN 0.601 nan 8.150 nan 0.000 0.443 467 N N -0.660 118.055 118.700 0.025 0.000 2.104 467 N HA -0.124 4.616 4.740 0.000 0.000 0.190 467 N C 1.650 177.179 175.510 0.031 0.000 1.024 467 N CA 2.275 55.339 53.050 0.022 0.000 0.853 467 N CB -0.312 38.180 38.487 0.008 0.000 1.008 467 N HN 0.419 nan 8.380 nan 0.000 0.424 468 T N -0.748 113.830 114.554 0.039 0.000 2.812 468 T HA -0.022 4.329 4.350 0.000 0.000 0.264 468 T C 1.948 176.734 174.700 0.143 0.000 1.042 468 T CA 1.013 63.120 62.100 0.013 0.000 1.140 468 T CB -0.295 68.493 68.868 -0.134 0.000 0.870 468 T HN 0.003 nan 8.240 nan 0.000 0.445 469 V N 1.911 121.945 119.914 0.200 0.000 2.295 469 V HA -0.179 3.941 4.120 0.000 0.000 0.246 469 V C 2.424 178.641 176.094 0.205 0.000 1.049 469 V CA 1.522 63.977 62.300 0.259 0.000 1.024 469 V CB -0.518 31.416 31.823 0.185 0.000 0.648 469 V HN 0.483 nan 8.190 nan 0.000 0.447 470 K N 0.381 120.851 120.400 0.116 0.000 2.211 470 K HA -0.137 4.183 4.320 0.000 0.000 0.204 470 K C 2.073 178.706 176.600 0.054 0.000 1.047 470 K CA 1.462 57.794 56.287 0.075 0.000 0.935 470 K CB -0.492 32.035 32.500 0.045 0.000 0.728 470 K HN 0.588 nan 8.250 nan 0.000 0.452 471 G N 0.847 109.673 108.800 0.043 0.000 2.623 471 G HA2 0.006 3.966 3.960 0.000 0.000 0.214 471 G HA3 0.006 3.966 3.960 0.000 0.000 0.214 471 G C 0.770 175.633 174.900 -0.062 0.000 1.138 471 G CA 0.424 45.517 45.100 -0.012 0.000 0.794 471 G HN 0.348 nan 8.290 nan 0.000 0.535 472 G N -0.104 108.670 108.800 -0.044 0.000 2.574 472 G HA2 0.520 4.480 3.960 0.000 0.000 0.248 472 G HA3 0.520 4.480 3.960 0.000 0.000 0.248 472 G C -0.667 174.219 174.900 -0.023 0.000 1.422 472 G CA 0.111 45.090 45.100 -0.202 0.000 1.051 472 G HN 0.372 nan 8.290 nan 0.000 0.560 473 D N -3.857 116.545 120.400 0.004 0.000 2.768 473 D HA 0.536 5.176 4.640 0.000 0.000 0.327 473 D C 0.627 176.986 176.300 0.098 0.000 1.302 473 D CA 0.255 54.290 54.000 0.059 0.000 0.897 473 D CB 0.316 41.126 40.800 0.016 0.000 1.420 473 D HN 1.411 nan 8.370 nan 0.000 0.494 474 G N 0.221 109.066 108.800 0.075 0.000 2.583 474 G HA2 -0.375 3.585 3.960 0.000 0.000 0.292 474 G HA3 -0.375 3.585 3.960 0.000 0.000 0.292 474 G C 0.210 175.172 174.900 0.104 0.000 1.203 474 G CA 0.515 45.660 45.100 0.075 0.000 0.987 474 G HN 0.749 nan 8.290 nan 0.000 0.554 475 N N -0.089 118.676 118.700 0.108 0.000 2.370 475 N HA 0.236 4.976 4.740 0.000 0.000 0.198 475 N C 0.230 175.827 175.510 0.145 0.000 1.156 475 N CA -0.124 52.987 53.050 0.102 0.000 0.839 475 N CB 0.185 38.715 38.487 0.072 0.000 0.989 475 N HN 0.470 nan 8.380 nan 0.000 0.468 476 Y N 1.504 121.837 120.300 0.055 0.000 2.632 476 Y HA 0.283 4.833 4.550 0.000 0.000 0.329 476 Y C 0.730 176.701 175.900 0.117 0.000 1.174 476 Y CA 0.220 58.368 58.100 0.080 0.000 1.469 476 Y CB 0.082 38.580 38.460 0.063 0.000 1.242 476 Y HN 0.005 nan 8.280 nan 0.000 0.540 477 G N 4.065 112.674 108.800 -0.318 0.000 2.706 477 G HA2 0.249 4.209 3.960 0.000 0.000 0.307 477 G HA3 0.249 4.209 3.960 0.000 0.000 0.307 477 G C -2.432 172.385 174.900 -0.139 0.000 1.307 477 G CA -0.902 44.099 45.100 -0.165 0.000 0.790 477 G HN 0.471 nan 8.290 nan 0.000 0.503 478 Y N 1.615 121.792 120.300 -0.206 0.000 2.331 478 Y HA 0.550 5.100 4.550 0.000 0.000 0.338 478 Y C -0.019 175.725 175.900 -0.259 0.000 0.976 478 Y CA -1.523 56.354 58.100 -0.372 0.000 1.137 478 Y CB 1.379 39.622 38.460 -0.362 0.000 1.172 478 Y HN 0.411 nan 8.280 nan 0.000 0.478 479 N N 4.675 122.950 118.700 -0.708 0.000 2.415 479 N HA 0.185 4.925 4.740 0.000 0.000 0.246 479 N C 0.256 175.327 175.510 -0.733 0.000 1.078 479 N CA 0.529 53.264 53.050 -0.524 0.000 0.942 479 N CB 1.364 39.636 38.487 -0.358 0.000 1.140 479 N HN 0.873 nan 8.380 nan 0.000 0.501 480 A N 3.576 126.130 122.820 -0.444 0.000 2.123 480 A HA 0.127 4.447 4.320 0.000 0.000 0.214 480 A C 1.980 179.442 177.584 -0.203 0.000 1.152 480 A CA 1.097 52.953 52.037 -0.301 0.000 0.728 480 A CB -0.276 18.708 19.000 -0.027 0.000 0.814 480 A HN 0.694 nan 8.150 nan 0.000 0.464 481 A N 0.039 122.751 122.820 -0.181 0.000 1.898 481 A HA -0.083 4.237 4.320 0.000 0.000 0.216 481 A C 2.319 179.818 177.584 -0.143 0.000 1.181 481 A CA 2.316 54.277 52.037 -0.127 0.000 0.620 481 A CB -0.995 17.947 19.000 -0.097 0.000 0.819 481 A HN 0.714 nan 8.150 nan 0.000 0.442 482 T N -3.569 110.866 114.554 -0.199 0.000 3.060 482 T HA 0.227 4.577 4.350 0.000 0.000 0.249 482 T C 0.262 174.838 174.700 -0.206 0.000 1.079 482 T CA 0.635 62.634 62.100 -0.167 0.000 1.013 482 T CB -0.260 68.517 68.868 -0.151 0.000 0.975 482 T HN 0.572 nan 8.240 nan 0.000 0.518 483 E N 1.346 121.335 120.200 -0.352 0.000 2.389 483 E HA -0.132 4.218 4.350 0.000 0.000 0.243 483 E C -0.883 175.501 176.600 -0.360 0.000 1.154 483 E CA 0.439 56.599 56.400 -0.401 0.000 0.723 483 E CB -1.007 28.647 29.700 -0.077 0.000 1.261 483 E HN 0.651 nan 8.360 nan 0.000 0.390 484 E N -0.240 119.653 120.200 -0.511 0.000 2.317 484 E HA 0.356 4.706 4.350 0.000 0.000 0.270 484 E C -0.457 175.889 176.600 -0.422 0.000 0.885 484 E CA -0.745 55.479 56.400 -0.294 0.000 0.760 484 E CB 0.950 30.569 29.700 -0.135 0.000 1.227 484 E HN 0.064 nan 8.360 nan 0.000 0.434 485 Y N 0.166 120.435 120.300 -0.053 0.000 2.300 485 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 485 Y C 1.318 177.144 175.900 -0.122 0.000 1.270 485 Y CA 0.764 58.787 58.100 -0.129 0.000 1.352 485 Y CB 1.332 39.756 38.460 -0.060 0.000 1.286 485 Y HN 0.684 nan 8.280 nan 0.000 0.536 486 G N 0.645 109.415 108.800 -0.050 0.000 2.323 486 G HA2 -0.018 3.943 3.960 0.000 0.000 0.291 486 G HA3 -0.018 3.943 3.960 0.000 0.000 0.291 486 G C -1.916 172.999 174.900 0.025 0.000 1.278 486 G CA -1.168 43.962 45.100 0.050 0.000 0.860 486 G HN 0.511 nan 8.290 nan 0.000 0.504 487 N N 1.075 119.819 118.700 0.073 0.000 2.408 487 N HA 0.164 4.904 4.740 0.000 0.000 0.257 487 N C 1.649 177.172 175.510 0.022 0.000 1.064 487 N CA -0.531 52.562 53.050 0.072 0.000 0.952 487 N CB 0.920 39.456 38.487 0.081 0.000 1.093 487 N HN 0.362 nan 8.380 nan 0.000 0.490 488 M N 3.303 122.911 119.600 0.013 0.000 2.159 488 M HA -0.139 4.341 4.480 0.000 0.000 0.263 488 M C 1.501 177.801 176.300 0.000 0.000 1.063 488 M CA 0.974 56.269 55.300 -0.008 0.000 1.110 488 M CB -0.626 31.972 32.600 -0.004 0.000 1.374 488 M HN 0.502 nan 8.290 nan 0.000 0.411 489 I N 0.884 121.462 120.570 0.015 0.000 2.202 489 I HA -0.235 3.935 4.170 0.000 0.000 0.242 489 I C 1.893 178.015 176.117 0.009 0.000 1.091 489 I CA 1.392 62.700 61.300 0.013 0.000 1.368 489 I CB -1.696 36.316 38.000 0.020 0.000 1.058 489 I HN 0.224 nan 8.210 nan 0.000 0.410 490 D N 0.235 120.644 120.400 0.014 0.000 2.218 490 D HA -0.134 4.506 4.640 0.000 0.000 0.204 490 D C 2.150 178.450 176.300 0.000 0.000 0.976 490 D CA 0.991 54.997 54.000 0.011 0.000 0.853 490 D CB -0.145 40.667 40.800 0.019 0.000 0.939 490 D HN 0.351 nan 8.370 nan 0.000 0.481 491 M N -0.872 118.723 119.600 -0.008 0.000 2.561 491 M HA 0.161 4.641 4.480 0.000 0.000 0.238 491 M C 0.985 177.271 176.300 -0.023 0.000 1.131 491 M CA 0.324 55.611 55.300 -0.023 0.000 1.046 491 M CB 0.619 33.193 32.600 -0.044 0.000 1.532 491 M HN 0.028 nan 8.290 nan 0.000 0.497 492 G N 2.240 111.031 108.800 -0.014 0.000 2.176 492 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 492 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 492 G C -0.034 174.857 174.900 -0.015 0.000 1.024 492 G CA -0.150 44.943 45.100 -0.012 0.000 0.755 492 G HN 0.541 nan 8.290 nan 0.000 0.507 493 I N 1.023 121.583 120.570 -0.018 0.000 2.377 493 I HA 0.435 4.605 4.170 0.000 0.000 0.282 493 I C 0.487 176.600 176.117 -0.006 0.000 1.091 493 I CA -0.450 60.840 61.300 -0.018 0.000 1.207 493 I CB 0.398 38.378 38.000 -0.034 0.000 1.429 493 I HN -0.006 nan 8.210 nan 0.000 0.491 494 L N 4.408 125.631 121.223 0.000 0.000 2.342 494 L HA 0.655 4.995 4.340 0.000 0.000 0.271 494 L C -0.920 175.957 176.870 0.012 0.000 1.008 494 L CA -0.907 53.937 54.840 0.008 0.000 0.818 494 L CB 2.024 44.088 42.059 0.009 0.000 1.296 494 L HN 0.305 nan 8.230 nan 0.000 0.427 495 D N 1.290 121.700 120.400 0.016 0.000 2.498 495 D HA 0.401 5.041 4.640 0.000 0.000 0.247 495 D C -2.584 173.729 176.300 0.022 0.000 1.070 495 D CA -1.457 52.555 54.000 0.021 0.000 0.842 495 D CB 2.294 43.108 40.800 0.022 0.000 1.361 495 D HN 0.127 nan 8.370 nan 0.000 0.484 496 P HA 0.091 nan 4.420 nan 0.000 0.267 496 P C 0.783 178.097 177.300 0.024 0.000 1.205 496 P CA -0.083 63.031 63.100 0.024 0.000 0.765 496 P CB 0.639 32.356 31.700 0.029 0.000 0.828 497 T N 2.268 116.833 114.554 0.018 0.000 2.778 497 T HA -0.217 4.133 4.350 0.000 0.000 0.269 497 T C 1.572 176.283 174.700 0.019 0.000 1.050 497 T CA 1.409 63.519 62.100 0.017 0.000 1.137 497 T CB -0.291 68.584 68.868 0.012 0.000 0.860 497 T HN 0.517 nan 8.240 nan 0.000 0.468 498 K N 0.982 121.394 120.400 0.021 0.000 2.097 498 K HA -0.064 4.256 4.320 0.000 0.000 0.205 498 K C 2.397 179.023 176.600 0.043 0.000 1.050 498 K CA 1.241 57.543 56.287 0.026 0.000 0.938 498 K CB -0.243 32.269 32.500 0.021 0.000 0.718 498 K HN 0.330 nan 8.250 nan 0.000 0.442 499 V N -0.053 119.889 119.914 0.047 0.000 2.488 499 V HA -0.122 3.998 4.120 0.000 0.000 0.246 499 V C 1.656 177.783 176.094 0.055 0.000 1.046 499 V CA 2.201 64.538 62.300 0.061 0.000 1.053 499 V CB -0.458 31.404 31.823 0.065 0.000 0.679 499 V HN 0.326 nan 8.190 nan 0.000 0.458 500 T N 0.550 115.128 114.554 0.040 0.000 2.777 500 T HA -0.127 4.223 4.350 0.000 0.000 0.266 500 T C 1.963 176.681 174.700 0.029 0.000 1.040 500 T CA 1.977 64.097 62.100 0.034 0.000 1.141 500 T CB -0.362 68.522 68.868 0.026 0.000 0.868 500 T HN 0.592 nan 8.240 nan 0.000 0.444 501 R N 1.016 121.529 120.500 0.021 0.000 2.073 501 R HA -0.091 4.249 4.340 0.000 0.000 0.234 501 R C 2.554 178.851 176.300 -0.005 0.000 1.134 501 R CA 1.775 57.876 56.100 0.002 0.000 0.952 501 R CB -0.397 29.900 30.300 -0.004 0.000 0.850 501 R HN 0.245 nan 8.270 nan 0.000 0.433 502 S N 0.716 116.436 115.700 0.034 0.000 2.359 502 S HA -0.168 4.302 4.470 0.000 0.000 0.224 502 S C 2.061 176.751 174.600 0.150 0.000 1.035 502 S CA 1.272 59.526 58.200 0.090 0.000 1.018 502 S CB -0.363 62.958 63.200 0.201 0.000 0.876 502 S HN 0.585 nan 8.310 nan 0.000 0.448 503 A N 1.349 124.242 122.820 0.122 0.000 1.883 503 A HA -0.103 4.217 4.320 0.000 0.000 0.217 503 A C 2.167 179.803 177.584 0.087 0.000 1.186 503 A CA 1.669 53.777 52.037 0.118 0.000 0.624 503 A CB -0.767 18.278 19.000 0.076 0.000 0.822 503 A HN 0.421 nan 8.150 nan 0.000 0.444 504 L N -0.410 120.837 121.223 0.040 0.000 2.093 504 L HA -0.141 4.199 4.340 0.000 0.000 0.208 504 L C 2.459 179.319 176.870 -0.017 0.000 1.085 504 L CA 2.182 57.031 54.840 0.014 0.000 0.755 504 L CB -0.620 41.440 42.059 0.001 0.000 0.904 504 L HN 0.502 nan 8.230 nan 0.000 0.435 505 Q N -1.830 117.922 119.800 -0.081 0.000 2.083 505 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 505 Q C 2.126 178.008 176.000 -0.197 0.000 0.969 505 Q CA 1.809 57.505 55.803 -0.179 0.000 0.838 505 Q CB -0.272 28.277 28.738 -0.314 0.000 0.900 505 Q HN 0.505 nan 8.270 nan 0.000 0.436 506 Y N 0.335 120.639 120.300 0.006 0.000 2.242 506 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 506 Y C 2.364 178.267 175.900 0.005 0.000 1.137 506 Y CA 0.876 58.978 58.100 0.005 0.000 1.181 506 Y CB -0.646 37.817 38.460 0.005 0.000 0.989 506 Y HN 0.132 nan 8.280 nan 0.000 0.527 507 A N 0.078 122.986 122.820 0.146 0.000 1.883 507 A HA -0.165 4.155 4.320 0.000 0.000 0.217 507 A C 2.451 180.069 177.584 0.056 0.000 1.186 507 A CA 2.136 54.225 52.037 0.087 0.000 0.624 507 A CB -1.228 17.809 19.000 0.062 0.000 0.822 507 A HN 0.383 nan 8.150 nan 0.000 0.444 508 A N -1.106 121.731 122.820 0.029 0.000 1.968 508 A HA 0.015 4.335 4.320 0.000 0.000 0.217 508 A C 2.433 180.026 177.584 0.015 0.000 1.169 508 A CA 1.921 53.965 52.037 0.012 0.000 0.638 508 A CB -0.745 18.250 19.000 -0.009 0.000 0.812 508 A HN 0.605 nan 8.150 nan 0.000 0.446 509 S N -0.506 115.205 115.700 0.019 0.000 2.355 509 S HA -0.105 4.365 4.470 0.000 0.000 0.222 509 S C 1.832 176.463 174.600 0.051 0.000 1.031 509 S CA 1.715 59.931 58.200 0.028 0.000 0.993 509 S CB -0.363 62.859 63.200 0.037 0.000 0.859 509 S HN 0.263 nan 8.310 nan 0.000 0.453 510 V N 1.948 121.906 119.914 0.072 0.000 2.591 510 V HA 0.089 4.209 4.120 0.000 0.000 0.249 510 V C 2.832 178.950 176.094 0.040 0.000 1.053 510 V CA 1.311 63.646 62.300 0.058 0.000 1.068 510 V CB -1.080 30.781 31.823 0.063 0.000 0.689 510 V HN 0.597 nan 8.190 nan 0.000 0.462 511 A N 0.725 123.568 122.820 0.038 0.000 1.930 511 A HA -0.041 4.279 4.320 0.000 0.000 0.217 511 A C 2.386 179.983 177.584 0.022 0.000 1.175 511 A CA 1.770 53.824 52.037 0.027 0.000 0.627 511 A CB -1.010 18.006 19.000 0.025 0.000 0.815 511 A HN 0.503 nan 8.150 nan 0.000 0.443 512 G N -0.116 108.697 108.800 0.021 0.000 2.408 512 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 512 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 512 G C 1.534 176.445 174.900 0.018 0.000 1.150 512 G CA 0.949 46.059 45.100 0.016 0.000 0.776 512 G HN 0.428 nan 8.290 nan 0.000 0.542 513 L N -0.037 121.198 121.223 0.021 0.000 2.042 513 L HA -0.122 4.218 4.340 0.000 0.000 0.210 513 L C 3.132 180.014 176.870 0.020 0.000 1.076 513 L CA 1.246 56.098 54.840 0.021 0.000 0.749 513 L CB -0.374 41.699 42.059 0.024 0.000 0.893 513 L HN 0.246 nan 8.230 nan 0.000 0.432 514 M N -0.674 118.939 119.600 0.021 0.000 2.132 514 M HA -0.203 4.277 4.480 0.000 0.000 0.263 514 M C 2.313 178.624 176.300 0.019 0.000 1.065 514 M CA 1.814 57.126 55.300 0.021 0.000 1.122 514 M CB -0.446 32.167 32.600 0.022 0.000 1.365 514 M HN 0.202 nan 8.290 nan 0.000 0.411 515 I N 0.220 120.801 120.570 0.018 0.000 2.454 515 I HA -0.202 3.968 4.170 0.000 0.000 0.254 515 I C 1.846 177.973 176.117 0.018 0.000 1.156 515 I CA 1.409 62.719 61.300 0.017 0.000 1.433 515 I CB -0.432 37.577 38.000 0.015 0.000 1.082 515 I HN 0.405 nan 8.210 nan 0.000 0.432 516 T N -3.436 111.128 114.554 0.018 0.000 3.186 516 T HA 0.148 4.498 4.350 0.000 0.000 0.257 516 T C 0.574 175.287 174.700 0.021 0.000 1.029 516 T CA -0.274 61.838 62.100 0.019 0.000 0.916 516 T CB -0.408 68.470 68.868 0.017 0.000 1.041 516 T HN -0.070 nan 8.240 nan 0.000 0.562 517 T N 2.652 117.219 114.554 0.021 0.000 2.749 517 T HA 0.259 4.609 4.350 0.000 0.000 0.295 517 T C 0.722 175.436 174.700 0.024 0.000 0.936 517 T CA -0.346 61.765 62.100 0.019 0.000 1.060 517 T CB 1.286 70.164 68.868 0.016 0.000 0.904 517 T HN 0.079 nan 8.240 nan 0.000 0.500 518 E N 0.939 121.156 120.200 0.029 0.000 2.389 518 E HA 0.166 4.516 4.350 0.000 0.000 0.199 518 E C 0.152 176.770 176.600 0.029 0.000 0.978 518 E CA 0.040 56.474 56.400 0.057 0.000 0.912 518 E CB 0.437 30.194 29.700 0.096 0.000 0.907 518 E HN 0.605 nan 8.360 nan 0.000 0.494 519 C N 0.368 119.635 119.300 -0.054 0.000 2.880 519 C HA 0.702 5.162 4.460 0.000 0.000 0.320 519 C C -1.342 173.558 174.990 -0.150 0.000 1.176 519 C CA -0.719 58.156 59.018 -0.238 0.000 1.390 519 C CB 0.202 27.733 27.740 -0.349 0.000 1.846 519 C HN 0.155 nan 8.230 nan 0.000 0.478 520 M N 5.115 124.628 119.600 -0.144 0.000 2.395 520 M HA 0.646 5.126 4.480 0.000 0.000 0.307 520 M C -1.082 175.287 176.300 0.114 0.000 1.091 520 M CA -0.611 54.722 55.300 0.055 0.000 0.919 520 M CB 2.118 34.874 32.600 0.260 0.000 1.662 520 M HN 0.361 nan 8.290 nan 0.000 0.440 521 V N 1.021 120.950 119.914 0.026 0.000 2.531 521 V HA 0.797 4.917 4.120 0.000 0.000 0.301 521 V C -0.375 175.639 176.094 -0.134 0.000 1.034 521 V CA -0.415 61.873 62.300 -0.019 0.000 0.865 521 V CB 1.902 33.702 31.823 -0.039 0.000 0.995 521 V HN 0.966 nan 8.190 nan 0.000 0.424 522 T N 1.740 116.165 114.554 -0.214 0.000 2.792 522 T HA 0.392 4.742 4.350 0.000 0.000 0.303 522 T C -1.455 173.127 174.700 -0.197 0.000 1.310 522 T CA -0.566 61.352 62.100 -0.303 0.000 1.007 522 T CB 1.893 70.392 68.868 -0.614 0.000 1.335 522 T HN 0.639 nan 8.240 nan 0.000 0.504 523 D N 2.024 122.328 120.400 -0.160 0.000 2.443 523 D HA 0.262 4.902 4.640 0.000 0.000 0.239 523 D C 0.110 176.359 176.300 -0.085 0.000 1.136 523 D CA -0.107 53.837 54.000 -0.094 0.000 0.879 523 D CB 0.373 41.127 40.800 -0.077 0.000 1.195 523 D HN 0.239 nan 8.370 nan 0.000 0.443 524 L N 4.197 125.400 121.223 -0.033 0.000 2.490 524 L HA 0.146 4.486 4.340 0.000 0.000 0.274 524 L C -1.858 175.005 176.870 -0.013 0.000 1.201 524 L CA -1.342 53.496 54.840 -0.003 0.000 0.869 524 L CB -0.236 41.831 42.059 0.012 0.000 1.123 524 L HN 0.267 nan 8.230 nan 0.000 0.484 525 P HA 0.188 nan 4.420 nan 0.000 0.266 525 P C -0.739 176.560 177.300 -0.001 0.000 1.419 525 P CA 0.163 63.260 63.100 -0.006 0.000 1.112 525 P CB 0.266 31.973 31.700 0.011 0.000 1.438 526 K N 0.000 120.396 120.400 -0.007 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 526 K CB 0.000 32.501 32.500 0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543