REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gru_1_M DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 A N 3.453 126.269 122.820 -0.007 0.000 2.488 3 A HA 0.581 4.901 4.320 0.000 0.000 0.249 3 A C 0.402 177.982 177.584 -0.008 0.000 1.083 3 A CA 0.107 52.143 52.037 -0.001 0.000 0.768 3 A CB 0.146 19.148 19.000 0.004 0.000 1.017 3 A HN 0.607 nan 8.150 nan 0.000 0.496 4 K N 1.506 121.906 120.400 -0.000 0.000 2.106 4 K HA 0.411 4.731 4.320 0.000 0.000 0.246 4 K C -0.842 175.767 176.600 0.016 0.000 0.987 4 K CA -0.671 55.611 56.287 -0.008 0.000 0.904 4 K CB 1.009 33.508 32.500 -0.002 0.000 1.071 4 K HN 0.724 nan 8.250 nan 0.000 0.453 5 D N 0.623 121.024 120.400 0.002 0.000 2.217 5 D HA 0.363 5.003 4.640 0.000 0.000 0.243 5 D C -1.315 175.127 176.300 0.236 0.000 1.054 5 D CA -0.635 53.415 54.000 0.084 0.000 0.838 5 D CB 1.254 42.051 40.800 -0.005 0.000 1.162 5 D HN 0.051 nan 8.370 nan 0.000 0.472 6 V N 4.335 124.418 119.914 0.280 0.000 2.588 6 V HA 0.455 4.575 4.120 0.000 0.000 0.304 6 V C 0.065 176.279 176.094 0.201 0.000 1.042 6 V CA -0.793 61.650 62.300 0.240 0.000 0.877 6 V CB 1.906 33.807 31.823 0.131 0.000 0.996 6 V HN 0.425 nan 8.190 nan 0.000 0.425 7 K N 3.372 123.748 120.400 -0.040 0.000 2.328 7 K HA 0.781 5.101 4.320 0.000 0.000 0.246 7 K C -1.616 174.888 176.600 -0.161 0.000 0.955 7 K CA -0.564 55.657 56.287 -0.110 0.000 0.817 7 K CB 2.514 34.682 32.500 -0.553 0.000 1.208 7 K HN 0.415 nan 8.250 nan 0.000 0.432 8 F N -0.547 119.331 119.950 -0.118 0.000 2.654 8 F HA 0.416 4.943 4.527 0.000 0.000 0.334 8 F C 1.319 177.069 175.800 -0.084 0.000 1.078 8 F CA -0.106 57.846 58.000 -0.080 0.000 0.986 8 F CB 0.854 39.827 39.000 -0.044 0.000 1.362 8 F HN 0.808 nan 8.300 nan 0.000 0.498 9 G N 1.522 110.421 108.800 0.164 0.000 2.672 9 G HA2 -0.457 3.503 3.960 0.000 0.000 0.356 9 G HA3 -0.457 3.503 3.960 0.000 0.000 0.356 9 G C 1.088 175.996 174.900 0.013 0.000 1.312 9 G CA 1.332 46.474 45.100 0.069 0.000 0.980 9 G HN 0.681 nan 8.290 nan 0.000 0.540 10 N N 1.229 119.933 118.700 0.006 0.000 2.025 10 N HA -0.038 4.702 4.740 0.000 0.000 0.194 10 N C 1.842 177.329 175.510 -0.039 0.000 1.044 10 N CA 1.865 54.906 53.050 -0.015 0.000 0.851 10 N CB -0.700 37.781 38.487 -0.010 0.000 1.036 10 N HN 0.623 nan 8.380 nan 0.000 0.422 11 D N 0.215 120.595 120.400 -0.034 0.000 2.248 11 D HA -0.262 4.378 4.640 0.000 0.000 0.189 11 D C 1.726 177.933 176.300 -0.154 0.000 1.011 11 D CA 2.052 56.010 54.000 -0.070 0.000 0.868 11 D CB -0.494 40.281 40.800 -0.042 0.000 0.931 11 D HN 0.385 nan 8.370 nan 0.000 0.449 12 A N 0.399 123.120 122.820 -0.165 0.000 1.832 12 A HA -0.168 4.152 4.320 0.000 0.000 0.214 12 A C 2.149 179.633 177.584 -0.167 0.000 1.200 12 A CA 1.676 53.558 52.037 -0.258 0.000 0.610 12 A CB -0.545 18.333 19.000 -0.204 0.000 0.842 12 A HN 0.104 nan 8.150 nan 0.000 0.444 13 R N -0.609 119.836 120.500 -0.092 0.000 2.096 13 R HA -0.143 4.197 4.340 0.000 0.000 0.240 13 R C 2.068 178.340 176.300 -0.048 0.000 1.139 13 R CA 1.621 57.688 56.100 -0.056 0.000 0.952 13 R CB -0.875 29.406 30.300 -0.032 0.000 0.854 13 R HN 0.394 nan 8.270 nan 0.000 0.436 14 V N 1.721 121.606 119.914 -0.049 0.000 2.252 14 V HA -0.309 3.811 4.120 0.000 0.000 0.249 14 V C 2.388 178.463 176.094 -0.032 0.000 1.056 14 V CA 1.761 64.040 62.300 -0.034 0.000 1.022 14 V CB -0.439 31.366 31.823 -0.031 0.000 0.641 14 V HN 0.253 nan 8.190 nan 0.000 0.445 15 K N -0.572 119.794 120.400 -0.057 0.000 2.020 15 K HA -0.169 4.151 4.320 0.000 0.000 0.212 15 K C 2.150 178.751 176.600 0.001 0.000 1.050 15 K CA 1.832 58.103 56.287 -0.027 0.000 0.929 15 K CB -0.696 31.760 32.500 -0.072 0.000 0.714 15 K HN 0.406 nan 8.250 nan 0.000 0.443 16 M N 0.222 119.811 119.600 -0.018 0.000 2.143 16 M HA -0.236 4.244 4.480 0.000 0.000 0.258 16 M C 2.213 178.516 176.300 0.005 0.000 1.071 16 M CA 1.304 56.605 55.300 0.003 0.000 1.088 16 M CB -0.344 32.249 32.600 -0.012 0.000 1.360 16 M HN 0.070 nan 8.290 nan 0.000 0.404 17 L N 0.326 121.547 121.223 -0.003 0.000 2.005 17 L HA -0.169 4.171 4.340 0.000 0.000 0.207 17 L C 2.361 179.235 176.870 0.006 0.000 1.072 17 L CA 1.883 56.724 54.840 0.000 0.000 0.744 17 L CB -0.545 41.512 42.059 -0.004 0.000 0.895 17 L HN 0.145 nan 8.230 nan 0.000 0.433 18 R N -0.485 120.019 120.500 0.007 0.000 2.083 18 R HA -0.118 4.222 4.340 0.000 0.000 0.237 18 R C 2.224 178.533 176.300 0.016 0.000 1.137 18 R CA 1.257 57.364 56.100 0.012 0.000 0.951 18 R CB -1.254 29.056 30.300 0.015 0.000 0.851 18 R HN 0.582 nan 8.270 nan 0.000 0.434 19 G N 1.003 109.816 108.800 0.022 0.000 2.586 19 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 19 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 19 G C 1.455 176.365 174.900 0.016 0.000 1.216 19 G CA 1.180 46.295 45.100 0.025 0.000 0.786 19 G HN 0.288 nan 8.290 nan 0.000 0.583 20 V N 1.311 121.232 119.914 0.013 0.000 2.231 20 V HA -0.316 3.804 4.120 0.000 0.000 0.248 20 V C 2.284 178.382 176.094 0.007 0.000 1.054 20 V CA 3.079 65.383 62.300 0.008 0.000 1.015 20 V CB -1.058 30.769 31.823 0.006 0.000 0.638 20 V HN 0.596 nan 8.190 nan 0.000 0.444 21 N N -0.489 118.215 118.700 0.007 0.000 2.073 21 N HA -0.251 4.489 4.740 0.000 0.000 0.199 21 N C 1.794 177.308 175.510 0.006 0.000 1.023 21 N CA 2.222 55.276 53.050 0.006 0.000 0.880 21 N CB -0.418 38.073 38.487 0.006 0.000 1.052 21 N HN 0.476 nan 8.380 nan 0.000 0.449 22 V N 1.995 121.913 119.914 0.007 0.000 2.220 22 V HA -0.275 3.845 4.120 0.000 0.000 0.250 22 V C 2.302 178.398 176.094 0.004 0.000 1.056 22 V CA 1.613 63.916 62.300 0.006 0.000 1.016 22 V CB -0.802 31.025 31.823 0.007 0.000 0.639 22 V HN 0.422 nan 8.190 nan 0.000 0.446 23 L N 0.227 121.452 121.223 0.004 0.000 1.991 23 L HA -0.287 4.053 4.340 0.000 0.000 0.221 23 L C 2.520 179.391 176.870 0.001 0.000 1.079 23 L CA 3.105 57.945 54.840 0.001 0.000 0.778 23 L CB -1.245 40.814 42.059 -0.000 0.000 0.893 23 L HN 0.406 nan 8.230 nan 0.000 0.437 24 A N -0.621 122.201 122.820 0.002 0.000 1.902 24 A HA -0.226 4.094 4.320 0.000 0.000 0.217 24 A C 1.865 179.451 177.584 0.003 0.000 1.181 24 A CA 1.724 53.763 52.037 0.002 0.000 0.623 24 A CB -0.666 18.336 19.000 0.004 0.000 0.818 24 A HN 0.578 nan 8.150 nan 0.000 0.443 25 D N -0.077 120.325 120.400 0.003 0.000 2.218 25 D HA -0.019 4.621 4.640 0.000 0.000 0.204 25 D C 2.038 178.340 176.300 0.002 0.000 0.976 25 D CA 1.327 55.329 54.000 0.003 0.000 0.853 25 D CB -0.157 40.645 40.800 0.004 0.000 0.939 25 D HN 0.464 nan 8.370 nan 0.000 0.481 26 A N 0.231 123.052 122.820 0.002 0.000 1.943 26 A HA -0.004 4.316 4.320 0.000 0.000 0.213 26 A C 2.218 179.802 177.584 0.000 0.000 1.181 26 A CA 0.534 52.572 52.037 0.001 0.000 0.653 26 A CB -0.215 18.785 19.000 0.001 0.000 0.833 26 A HN 0.172 nan 8.150 nan 0.000 0.451 27 V N 0.936 120.850 119.914 -0.000 0.000 2.992 27 V HA -0.098 4.022 4.120 0.000 0.000 0.250 27 V C 2.313 178.406 176.094 -0.001 0.000 1.090 27 V CA 1.945 64.244 62.300 -0.001 0.000 1.101 27 V CB -0.435 31.387 31.823 -0.003 0.000 0.743 27 V HN 0.768 nan 8.190 nan 0.000 0.468 28 K N 0.959 121.360 120.400 0.001 0.000 2.097 28 K HA -0.099 4.221 4.320 0.000 0.000 0.205 28 K C 1.743 178.344 176.600 0.002 0.000 1.050 28 K CA 1.945 58.233 56.287 0.002 0.000 0.938 28 K CB -1.090 31.412 32.500 0.003 0.000 0.718 28 K HN 0.495 nan 8.250 nan 0.000 0.442 29 V N 0.436 120.351 119.914 0.001 0.000 3.140 29 V HA -0.119 4.001 4.120 0.000 0.000 0.269 29 V C 1.628 177.722 176.094 -0.000 0.000 1.149 29 V CA 1.688 63.989 62.300 0.001 0.000 1.162 29 V CB -1.417 30.407 31.823 0.002 0.000 0.756 29 V HN 0.584 nan 8.190 nan 0.000 0.523 30 T N -3.918 110.635 114.554 -0.001 0.000 3.174 30 T HA 0.314 4.664 4.350 0.000 0.000 0.269 30 T C 1.111 175.807 174.700 -0.005 0.000 1.017 30 T CA 0.262 62.360 62.100 -0.003 0.000 0.899 30 T CB 0.653 69.519 68.868 -0.004 0.000 1.077 30 T HN 0.310 nan 8.240 nan 0.000 0.552 31 L N 2.702 123.923 121.223 -0.004 0.000 1.993 31 L HA 0.442 4.782 4.340 0.000 0.000 0.206 31 L C 1.664 178.527 176.870 -0.011 0.000 1.074 31 L CA 1.513 56.349 54.840 -0.006 0.000 0.746 31 L CB -1.306 40.751 42.059 -0.003 0.000 0.896 31 L HN 0.432 nan 8.230 nan 0.000 0.435 32 G N -0.635 108.158 108.800 -0.011 0.000 2.794 32 G HA2 0.036 3.996 3.960 0.000 0.000 0.249 32 G HA3 0.036 3.996 3.960 0.000 0.000 0.249 32 G C -1.716 173.168 174.900 -0.027 0.000 1.236 32 G CA 0.125 45.213 45.100 -0.021 0.000 0.880 32 G HN 0.415 nan 8.290 nan 0.000 0.586 33 P HA 0.023 nan 4.420 nan 0.000 0.229 33 P C 0.547 177.827 177.300 -0.034 0.000 1.160 33 P CA 1.022 64.097 63.100 -0.041 0.000 0.777 33 P CB 0.404 32.067 31.700 -0.062 0.000 0.814 34 K N 0.751 121.133 120.400 -0.031 0.000 3.109 34 K HA 0.338 4.658 4.320 0.000 0.000 0.214 34 K C 0.798 177.391 176.600 -0.012 0.000 1.196 34 K CA -0.424 55.851 56.287 -0.021 0.000 1.115 34 K CB 0.618 33.106 32.500 -0.019 0.000 1.103 34 K HN 0.026 nan 8.250 nan 0.000 0.467 35 G N 0.846 109.639 108.800 -0.011 0.000 2.539 35 G HA2 0.185 4.145 3.960 0.000 0.000 0.258 35 G HA3 0.185 4.145 3.960 0.000 0.000 0.258 35 G C 0.116 175.013 174.900 -0.004 0.000 1.202 35 G CA -0.584 44.512 45.100 -0.007 0.000 0.851 35 G HN 0.170 nan 8.290 nan 0.000 0.556 36 R N -0.388 120.111 120.500 -0.002 0.000 2.541 36 R HA 0.266 4.606 4.340 0.000 0.000 0.263 36 R C 0.475 176.774 176.300 -0.002 0.000 1.112 36 R CA -0.534 55.565 56.100 -0.001 0.000 1.170 36 R CB 0.232 30.533 30.300 0.001 0.000 1.167 36 R HN 0.854 nan 8.270 nan 0.000 0.582 37 N N -1.178 117.521 118.700 -0.001 0.000 2.362 37 N HA 0.512 5.252 4.740 0.000 0.000 0.299 37 N C -0.954 174.556 175.510 -0.000 0.000 1.170 37 N CA -0.827 52.222 53.050 -0.001 0.000 0.825 37 N CB 1.774 40.261 38.487 -0.001 0.000 1.299 37 N HN 0.041 nan 8.380 nan 0.000 0.502 38 V N 0.737 120.651 119.914 0.000 0.000 2.881 38 V HA 0.396 4.516 4.120 0.000 0.000 0.316 38 V C -0.189 175.906 176.094 0.001 0.000 1.070 38 V CA -0.803 61.497 62.300 0.000 0.000 0.976 38 V CB 2.009 33.832 31.823 0.000 0.000 1.038 38 V HN 0.490 nan 8.190 nan 0.000 0.446 39 V N 4.570 124.484 119.914 0.001 0.000 2.334 39 V HA 0.384 4.504 4.120 0.000 0.000 0.281 39 V C -0.590 175.506 176.094 0.002 0.000 1.016 39 V CA -0.530 61.771 62.300 0.002 0.000 0.832 39 V CB 1.432 33.256 31.823 0.001 0.000 0.999 39 V HN 0.490 nan 8.190 nan 0.000 0.439 40 L N 3.802 125.027 121.223 0.004 0.000 2.272 40 L HA 0.403 4.743 4.340 0.000 0.000 0.284 40 L C 0.180 177.055 176.870 0.008 0.000 1.045 40 L CA -0.135 54.708 54.840 0.005 0.000 0.842 40 L CB 0.555 42.618 42.059 0.007 0.000 1.224 40 L HN 0.654 nan 8.230 nan 0.000 0.430 41 D N 3.297 123.699 120.400 0.004 0.000 2.493 41 D HA 0.019 4.659 4.640 0.000 0.000 0.240 41 D C 0.057 176.364 176.300 0.011 0.000 1.142 41 D CA 0.707 54.709 54.000 0.003 0.000 0.872 41 D CB 0.897 41.693 40.800 -0.006 0.000 1.173 41 D HN 0.303 nan 8.370 nan 0.000 0.467 42 K N 1.983 122.395 120.400 0.021 0.000 2.138 42 K HA 0.245 4.565 4.320 0.000 0.000 0.263 42 K C 1.046 177.663 176.600 0.029 0.000 0.965 42 K CA -0.643 55.673 56.287 0.048 0.000 0.868 42 K CB 1.386 33.929 32.500 0.073 0.000 1.083 42 K HN 0.364 nan 8.250 nan 0.000 0.443 43 S N 1.982 117.704 115.700 0.037 0.000 2.343 43 S HA -0.084 4.386 4.470 0.000 0.000 0.219 43 S C 0.312 174.775 174.600 -0.229 0.000 1.033 43 S CA 1.243 59.358 58.200 -0.142 0.000 1.014 43 S CB -0.153 62.922 63.200 -0.208 0.000 0.915 43 S HN 0.395 nan 8.310 nan 0.000 0.435 44 F N 1.637 121.584 119.950 -0.006 0.000 2.391 44 F HA 0.618 5.145 4.527 0.000 0.000 0.359 44 F C 1.114 176.911 175.800 -0.004 0.000 1.122 44 F CA -0.095 57.902 58.000 -0.005 0.000 1.120 44 F CB 0.522 39.519 39.000 -0.005 0.000 1.142 44 F HN 0.423 nan 8.300 nan 0.000 0.483 45 G N 1.415 110.297 108.800 0.137 0.000 2.568 45 G HA2 0.160 4.120 3.960 0.000 0.000 0.222 45 G HA3 0.160 4.120 3.960 0.000 0.000 0.222 45 G C -0.522 174.408 174.900 0.050 0.000 1.321 45 G CA -0.678 44.473 45.100 0.086 0.000 0.893 45 G HN 1.069 nan 8.290 nan 0.000 0.569 46 A N 2.028 124.872 122.820 0.040 0.000 2.462 46 A HA 0.665 4.985 4.320 0.000 0.000 0.243 46 A C -0.577 177.022 177.584 0.026 0.000 1.076 46 A CA 0.209 52.261 52.037 0.026 0.000 0.773 46 A CB -0.211 18.802 19.000 0.021 0.000 1.010 46 A HN 0.911 nan 8.150 nan 0.000 0.493 47 P HA 0.170 nan 4.420 nan 0.000 0.272 47 P C -0.397 176.912 177.300 0.014 0.000 1.254 47 P CA 0.083 63.192 63.100 0.014 0.000 0.795 47 P CB 0.408 32.112 31.700 0.007 0.000 1.022 48 T N 1.004 115.566 114.554 0.013 0.000 2.792 48 T HA 0.520 4.870 4.350 0.000 0.000 0.280 48 T C 0.216 174.920 174.700 0.007 0.000 0.990 48 T CA -0.344 61.763 62.100 0.011 0.000 0.960 48 T CB 0.337 69.213 68.868 0.013 0.000 0.939 48 T HN 0.192 nan 8.240 nan 0.000 0.439 49 I N 2.567 123.141 120.570 0.006 0.000 2.392 49 I HA 0.657 4.827 4.170 0.000 0.000 0.295 49 I C 0.520 176.639 176.117 0.003 0.000 0.985 49 I CA -0.432 60.870 61.300 0.003 0.000 1.221 49 I CB 1.862 39.864 38.000 0.003 0.000 1.366 49 I HN 0.534 nan 8.210 nan 0.000 0.467 50 T N 3.863 118.418 114.554 0.001 0.000 2.786 50 T HA 0.345 4.695 4.350 0.000 0.000 0.316 50 T C -0.519 174.180 174.700 -0.001 0.000 1.503 50 T CA -0.651 61.449 62.100 0.000 0.000 1.019 50 T CB 1.580 70.449 68.868 0.001 0.000 1.415 50 T HN 0.694 nan 8.240 nan 0.000 0.496 51 K N 0.944 121.343 120.400 -0.002 0.000 2.469 51 K HA 0.221 4.541 4.320 0.000 0.000 0.204 51 K C -0.776 175.822 176.600 -0.004 0.000 1.047 51 K CA -0.289 55.996 56.287 -0.003 0.000 1.072 51 K CB 0.558 33.055 32.500 -0.005 0.000 0.863 51 K HN 0.437 nan 8.250 nan 0.000 0.530 52 D N 0.405 120.803 120.400 -0.003 0.000 2.411 52 D HA 0.110 4.750 4.640 0.000 0.000 0.225 52 D C 1.257 177.554 176.300 -0.004 0.000 1.156 52 D CA -0.149 53.849 54.000 -0.004 0.000 0.874 52 D CB 1.116 41.914 40.800 -0.003 0.000 1.034 52 D HN 0.193 nan 8.370 nan 0.000 0.502 53 G N 2.529 111.326 108.800 -0.006 0.000 2.513 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 53 G C 1.595 176.491 174.900 -0.007 0.000 1.160 53 G CA 0.902 45.999 45.100 -0.006 0.000 0.767 53 G HN 0.489 nan 8.290 nan 0.000 0.571 54 V N 0.903 120.812 119.914 -0.008 0.000 2.324 54 V HA -0.237 3.883 4.120 0.000 0.000 0.250 54 V C 3.142 179.232 176.094 -0.007 0.000 1.060 54 V CA 2.393 64.687 62.300 -0.010 0.000 1.042 54 V CB -0.619 31.198 31.823 -0.011 0.000 0.650 54 V HN 0.400 nan 8.190 nan 0.000 0.450 55 S N -0.535 115.162 115.700 -0.005 0.000 2.338 55 S HA -0.160 4.310 4.470 0.000 0.000 0.218 55 S C 1.997 176.595 174.600 -0.003 0.000 1.032 55 S CA 1.484 59.683 58.200 -0.002 0.000 0.999 55 S CB -0.272 62.928 63.200 -0.000 0.000 0.905 55 S HN 0.349 nan 8.310 nan 0.000 0.439 56 V N 2.501 122.413 119.914 -0.003 0.000 2.218 56 V HA -0.340 3.780 4.120 0.000 0.000 0.251 56 V C 2.699 178.791 176.094 -0.004 0.000 1.057 56 V CA 2.081 64.379 62.300 -0.002 0.000 1.022 56 V CB -1.451 30.370 31.823 -0.002 0.000 0.645 56 V HN 0.568 nan 8.190 nan 0.000 0.451 57 A N -0.077 122.739 122.820 -0.006 0.000 1.896 57 A HA -0.402 3.918 4.320 0.000 0.000 0.220 57 A C 2.358 179.937 177.584 -0.009 0.000 1.206 57 A CA 2.999 55.031 52.037 -0.008 0.000 0.647 57 A CB -0.852 18.141 19.000 -0.011 0.000 0.828 57 A HN 0.574 nan 8.150 nan 0.000 0.455 58 R N -0.624 119.871 120.500 -0.008 0.000 2.134 58 R HA -0.258 4.082 4.340 0.000 0.000 0.248 58 R C 1.923 178.219 176.300 -0.007 0.000 1.143 58 R CA 2.228 58.323 56.100 -0.008 0.000 0.957 58 R CB -0.302 29.994 30.300 -0.006 0.000 0.867 58 R HN 0.513 nan 8.270 nan 0.000 0.441 59 E N -0.032 120.165 120.200 -0.004 0.000 2.358 59 E HA 0.030 4.380 4.350 0.000 0.000 0.195 59 E C -0.069 176.529 176.600 -0.005 0.000 1.010 59 E CA 0.180 56.578 56.400 -0.003 0.000 0.856 59 E CB 0.127 29.827 29.700 -0.000 0.000 0.795 59 E HN 0.241 nan 8.360 nan 0.000 0.504 60 I N 1.990 122.557 120.570 -0.005 0.000 2.598 60 I HA 0.075 4.245 4.170 0.000 0.000 0.284 60 I C 0.216 176.329 176.117 -0.006 0.000 1.140 60 I CA 0.631 61.928 61.300 -0.005 0.000 1.420 60 I CB 0.031 38.029 38.000 -0.004 0.000 1.387 60 I HN 0.086 nan 8.210 nan 0.000 0.553 61 E N 7.371 127.567 120.200 -0.006 0.000 2.428 61 E HA 0.370 4.720 4.350 0.000 0.000 0.307 61 E C -1.708 174.889 176.600 -0.005 0.000 0.902 61 E CA -0.538 55.858 56.400 -0.007 0.000 0.799 61 E CB 1.319 31.012 29.700 -0.011 0.000 1.351 61 E HN 0.464 nan 8.360 nan 0.000 0.392 62 L N 3.369 124.591 121.223 -0.001 0.000 2.421 62 L HA 0.368 4.708 4.340 0.000 0.000 0.263 62 L C 1.634 178.503 176.870 -0.002 0.000 1.122 62 L CA -0.376 54.466 54.840 0.003 0.000 0.804 62 L CB 1.032 43.099 42.059 0.013 0.000 1.150 62 L HN 0.729 nan 8.230 nan 0.000 0.457 63 E N 0.668 120.868 120.200 -0.001 0.000 2.046 63 E HA -0.164 4.186 4.350 0.000 0.000 0.190 63 E C 0.537 177.133 176.600 -0.006 0.000 0.982 63 E CA 0.366 56.762 56.400 -0.007 0.000 0.800 63 E CB 0.239 29.936 29.700 -0.004 0.000 0.756 63 E HN 0.682 nan 8.360 nan 0.000 0.449 64 D N 1.689 122.097 120.400 0.014 0.000 2.368 64 D HA -0.038 4.602 4.640 0.000 0.000 0.268 64 D C -0.475 175.842 176.300 0.028 0.000 1.298 64 D CA 0.253 54.273 54.000 0.034 0.000 0.938 64 D CB 0.492 41.333 40.800 0.068 0.000 1.101 64 D HN 0.082 nan 8.370 nan 0.000 0.509 65 K N 2.623 122.997 120.400 -0.045 0.000 2.188 65 K HA 0.033 4.353 4.320 0.000 0.000 0.246 65 K C 0.730 177.354 176.600 0.040 0.000 1.026 65 K CA -0.426 55.792 56.287 -0.115 0.000 0.871 65 K CB 0.543 32.852 32.500 -0.318 0.000 1.042 65 K HN 0.375 nan 8.250 nan 0.000 0.509 66 F N -1.196 118.746 119.950 -0.013 0.000 2.535 66 F HA -0.385 4.142 4.527 0.000 0.000 0.738 66 F C 1.840 177.633 175.800 -0.011 0.000 0.485 66 F CA 1.908 59.900 58.000 -0.014 0.000 0.751 66 F CB -1.410 37.585 39.000 -0.009 0.000 1.610 66 F HN 0.730 nan 8.300 nan 0.000 0.275 67 E N 0.124 120.460 120.200 0.226 0.000 2.049 67 E HA -0.286 4.064 4.350 0.000 0.000 0.198 67 E C 1.620 178.264 176.600 0.075 0.000 1.007 67 E CA 1.688 58.153 56.400 0.108 0.000 0.809 67 E CB -0.427 29.321 29.700 0.080 0.000 0.749 67 E HN 0.550 nan 8.360 nan 0.000 0.450 68 N N 0.445 119.183 118.700 0.064 0.000 2.104 68 N HA -0.191 4.549 4.740 0.000 0.000 0.190 68 N C 1.796 177.326 175.510 0.032 0.000 1.024 68 N CA 1.554 54.623 53.050 0.031 0.000 0.853 68 N CB -0.008 38.484 38.487 0.008 0.000 1.008 68 N HN 0.098 nan 8.380 nan 0.000 0.424 69 M N -0.540 119.093 119.600 0.055 0.000 2.065 69 M HA -0.076 4.404 4.480 0.000 0.000 0.259 69 M C 2.368 178.690 176.300 0.037 0.000 1.071 69 M CA 1.823 57.151 55.300 0.048 0.000 1.109 69 M CB -1.133 31.520 32.600 0.088 0.000 1.313 69 M HN 0.327 nan 8.290 nan 0.000 0.408 70 G N 0.300 109.128 108.800 0.047 0.000 2.556 70 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 70 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 70 G C 1.620 176.529 174.900 0.015 0.000 1.156 70 G CA 1.663 46.779 45.100 0.027 0.000 0.766 70 G HN 0.579 nan 8.290 nan 0.000 0.583 71 A N -0.103 122.726 122.820 0.016 0.000 1.835 71 A HA -0.093 4.227 4.320 0.000 0.000 0.215 71 A C 2.411 179.994 177.584 -0.002 0.000 1.199 71 A CA 2.157 54.197 52.037 0.006 0.000 0.615 71 A CB -0.582 18.422 19.000 0.007 0.000 0.838 71 A HN 0.319 nan 8.150 nan 0.000 0.444 72 Q N -0.491 119.307 119.800 -0.002 0.000 2.152 72 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 72 Q C 2.148 178.138 176.000 -0.017 0.000 0.985 72 Q CA 1.861 57.658 55.803 -0.011 0.000 0.863 72 Q CB -0.638 28.094 28.738 -0.009 0.000 0.904 72 Q HN 0.797 nan 8.270 nan 0.000 0.422 73 M N -0.458 119.136 119.600 -0.010 0.000 2.080 73 M HA -0.164 4.316 4.480 0.000 0.000 0.260 73 M C 2.283 178.567 176.300 -0.028 0.000 1.068 73 M CA 1.238 56.529 55.300 -0.016 0.000 1.109 73 M CB -0.367 32.230 32.600 -0.005 0.000 1.342 73 M HN -0.012 nan 8.290 nan 0.000 0.405 74 V N 0.472 120.373 119.914 -0.021 0.000 2.244 74 V HA -0.254 3.866 4.120 0.000 0.000 0.244 74 V C 2.177 178.245 176.094 -0.044 0.000 1.042 74 V CA 1.808 64.091 62.300 -0.027 0.000 1.006 74 V CB -0.763 31.052 31.823 -0.013 0.000 0.641 74 V HN 0.420 nan 8.190 nan 0.000 0.446 75 K N -0.039 120.340 120.400 -0.035 0.000 2.077 75 K HA -0.331 3.989 4.320 0.000 0.000 0.213 75 K C 2.189 178.751 176.600 -0.063 0.000 1.051 75 K CA 2.318 58.581 56.287 -0.040 0.000 0.929 75 K CB -0.324 32.159 32.500 -0.029 0.000 0.715 75 K HN 0.598 nan 8.250 nan 0.000 0.451 76 E N 0.699 120.859 120.200 -0.066 0.000 2.033 76 E HA -0.222 4.128 4.350 0.000 0.000 0.199 76 E C 2.037 178.545 176.600 -0.152 0.000 1.011 76 E CA 1.660 58.008 56.400 -0.087 0.000 0.815 76 E CB -0.062 29.594 29.700 -0.072 0.000 0.755 76 E HN 0.167 nan 8.360 nan 0.000 0.451 77 V N 0.496 120.297 119.914 -0.187 0.000 2.548 77 V HA -0.108 4.012 4.120 0.000 0.000 0.249 77 V C 2.167 178.039 176.094 -0.370 0.000 1.055 77 V CA 1.871 63.953 62.300 -0.363 0.000 1.065 77 V CB -0.255 31.390 31.823 -0.297 0.000 0.681 77 V HN 0.456 nan 8.190 nan 0.000 0.462 78 A N -0.854 121.861 122.820 -0.174 0.000 2.015 78 A HA -0.173 4.147 4.320 0.000 0.000 0.219 78 A C 2.514 180.039 177.584 -0.099 0.000 1.163 78 A CA 2.075 54.053 52.037 -0.098 0.000 0.646 78 A CB -0.764 18.209 19.000 -0.046 0.000 0.806 78 A HN 0.607 nan 8.150 nan 0.000 0.448 79 S N -0.235 115.395 115.700 -0.117 0.000 2.345 79 S HA -0.167 4.303 4.470 0.000 0.000 0.219 79 S C 2.016 176.552 174.600 -0.107 0.000 1.031 79 S CA 1.565 59.712 58.200 -0.087 0.000 0.984 79 S CB -0.343 62.814 63.200 -0.073 0.000 0.874 79 S HN 0.584 nan 8.310 nan 0.000 0.451 80 K N 1.143 121.421 120.400 -0.203 0.000 2.144 80 K HA -0.183 4.137 4.320 0.000 0.000 0.209 80 K C 2.333 178.898 176.600 -0.057 0.000 1.047 80 K CA 1.309 57.464 56.287 -0.221 0.000 0.927 80 K CB -0.562 31.632 32.500 -0.511 0.000 0.716 80 K HN 0.483 nan 8.250 nan 0.000 0.454 81 A N 2.433 125.202 122.820 -0.084 0.000 1.849 81 A HA -0.286 4.034 4.320 0.000 0.000 0.217 81 A C 2.087 179.756 177.584 0.142 0.000 1.202 81 A CA 2.023 54.239 52.037 0.298 0.000 0.629 81 A CB -0.925 18.220 19.000 0.241 0.000 0.834 81 A HN 0.388 nan 8.150 nan 0.000 0.447 82 N N 0.175 118.898 118.700 0.039 0.000 2.094 82 N HA -0.217 4.523 4.740 0.000 0.000 0.191 82 N C 1.184 176.684 175.510 -0.016 0.000 1.023 82 N CA 2.023 55.067 53.050 -0.011 0.000 0.857 82 N CB -0.535 37.929 38.487 -0.038 0.000 1.013 82 N HN 0.401 nan 8.380 nan 0.000 0.426 83 D N 0.389 120.792 120.400 0.004 0.000 2.133 83 D HA -0.128 4.512 4.640 0.000 0.000 0.192 83 D C 0.739 177.064 176.300 0.040 0.000 1.001 83 D CA 1.561 55.570 54.000 0.014 0.000 0.844 83 D CB -0.338 40.471 40.800 0.015 0.000 0.944 83 D HN 0.442 nan 8.370 nan 0.000 0.447 84 A N -1.366 121.504 122.820 0.083 0.000 2.833 84 A HA 0.664 4.984 4.320 0.000 0.000 0.293 84 A C 0.911 178.528 177.584 0.054 0.000 1.338 84 A CA 0.575 52.661 52.037 0.082 0.000 0.959 84 A CB 0.278 19.351 19.000 0.121 0.000 1.094 84 A HN 0.151 nan 8.150 nan 0.000 0.569 85 A N -2.595 120.237 122.820 0.020 0.000 2.461 85 A HA 0.447 4.767 4.320 0.000 0.000 0.149 85 A C 1.513 179.056 177.584 -0.069 0.000 1.814 85 A CA 0.846 52.883 52.037 -0.000 0.000 1.337 85 A CB -0.651 18.357 19.000 0.012 0.000 1.556 85 A HN 1.982 nan 8.150 nan 0.000 0.392 86 G N -0.865 107.831 108.800 -0.173 0.000 2.176 86 G HA2 -0.122 3.838 3.960 0.000 0.000 0.253 86 G HA3 -0.122 3.838 3.960 0.000 0.000 0.253 86 G C -0.145 174.608 174.900 -0.246 0.000 0.979 86 G CA 0.909 45.756 45.100 -0.422 0.000 0.641 86 G HN 1.109 nan 8.290 nan 0.000 0.530 87 D N -3.128 117.203 120.400 -0.115 0.000 2.827 87 D HA 0.485 5.125 4.640 0.000 0.000 0.336 87 D C 1.084 177.369 176.300 -0.024 0.000 1.374 87 D CA 1.175 55.137 54.000 -0.064 0.000 0.794 87 D CB 0.458 41.229 40.800 -0.050 0.000 1.364 87 D HN 1.338 nan 8.370 nan 0.000 0.464 88 G N -0.487 108.306 108.800 -0.012 0.000 2.279 88 G HA2 -0.355 3.606 3.960 0.000 0.000 0.223 88 G HA3 -0.355 3.606 3.960 0.000 0.000 0.223 88 G C 1.189 176.095 174.900 0.010 0.000 1.015 88 G CA 1.310 46.414 45.100 0.007 0.000 0.621 88 G HN 0.642 nan 8.290 nan 0.000 0.506 89 T N 1.143 115.698 114.554 0.001 0.000 2.634 89 T HA -0.335 4.015 4.350 0.000 0.000 0.256 89 T C 2.298 176.996 174.700 -0.003 0.000 1.131 89 T CA 3.178 65.275 62.100 -0.006 0.000 1.149 89 T CB -1.151 67.706 68.868 -0.018 0.000 0.849 89 T HN 0.670 nan 8.240 nan 0.000 0.457 90 T N 1.586 116.138 114.554 -0.004 0.000 2.639 90 T HA -0.106 4.244 4.350 0.000 0.000 0.261 90 T C 2.332 177.034 174.700 0.004 0.000 1.053 90 T CA 1.769 63.867 62.100 -0.002 0.000 1.158 90 T CB -1.051 67.815 68.868 -0.004 0.000 0.863 90 T HN 0.461 nan 8.240 nan 0.000 0.413 91 T N 2.386 116.943 114.554 0.006 0.000 2.624 91 T HA -0.259 4.091 4.350 0.000 0.000 0.266 91 T C 2.288 176.999 174.700 0.019 0.000 1.050 91 T CA 1.707 63.814 62.100 0.011 0.000 1.163 91 T CB -0.872 68.002 68.868 0.011 0.000 0.861 91 T HN 0.470 nan 8.240 nan 0.000 0.443 92 A N 1.206 124.042 122.820 0.028 0.000 1.869 92 A HA -0.234 4.086 4.320 0.000 0.000 0.218 92 A C 2.588 180.189 177.584 0.028 0.000 1.203 92 A CA 2.692 54.754 52.037 0.043 0.000 0.638 92 A CB -1.560 17.477 19.000 0.061 0.000 0.831 92 A HN 0.526 nan 8.150 nan 0.000 0.450 93 T N -0.098 114.464 114.554 0.014 0.000 2.624 93 T HA -0.193 4.157 4.350 0.000 0.000 0.268 93 T C 1.885 176.591 174.700 0.010 0.000 1.041 93 T CA 1.942 64.046 62.100 0.007 0.000 1.159 93 T CB -0.737 68.131 68.868 0.000 0.000 0.863 93 T HN 0.216 nan 8.240 nan 0.000 0.434 94 V N 1.462 121.382 119.914 0.010 0.000 2.282 94 V HA -0.195 3.925 4.120 0.000 0.000 0.249 94 V C 2.495 178.597 176.094 0.013 0.000 1.057 94 V CA 1.722 64.028 62.300 0.010 0.000 1.032 94 V CB -0.848 30.980 31.823 0.009 0.000 0.645 94 V HN 0.415 nan 8.190 nan 0.000 0.447 95 L N -0.028 121.206 121.223 0.017 0.000 2.005 95 L HA -0.127 4.213 4.340 0.000 0.000 0.207 95 L C 2.825 179.707 176.870 0.019 0.000 1.072 95 L CA 1.514 56.366 54.840 0.019 0.000 0.744 95 L CB -1.009 41.065 42.059 0.025 0.000 0.895 95 L HN 0.337 nan 8.230 nan 0.000 0.433 96 A N -0.219 122.614 122.820 0.022 0.000 1.906 96 A HA -0.418 3.902 4.320 0.000 0.000 0.222 96 A C 2.255 179.848 177.584 0.015 0.000 1.282 96 A CA 2.715 54.764 52.037 0.020 0.000 0.675 96 A CB -1.027 17.983 19.000 0.016 0.000 0.838 96 A HN 0.560 nan 8.150 nan 0.000 0.469 97 Q N -1.009 118.798 119.800 0.011 0.000 1.975 97 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 97 Q C 2.318 178.324 176.000 0.010 0.000 0.990 97 Q CA 2.146 57.954 55.803 0.009 0.000 0.845 97 Q CB -0.480 28.263 28.738 0.008 0.000 0.913 97 Q HN 0.662 nan 8.270 nan 0.000 0.420 98 A N 1.020 123.846 122.820 0.011 0.000 1.893 98 A HA -0.311 4.009 4.320 0.000 0.000 0.222 98 A C 2.005 179.595 177.584 0.010 0.000 1.309 98 A CA 2.374 54.417 52.037 0.010 0.000 0.681 98 A CB -1.322 17.686 19.000 0.012 0.000 0.842 98 A HN 0.555 nan 8.150 nan 0.000 0.468 99 I N -0.561 120.016 120.570 0.012 0.000 2.058 99 I HA -0.285 3.885 4.170 0.000 0.000 0.235 99 I C 2.407 178.530 176.117 0.010 0.000 1.053 99 I CA 1.831 63.139 61.300 0.012 0.000 1.313 99 I CB -0.593 37.416 38.000 0.015 0.000 1.039 99 I HN 0.379 nan 8.210 nan 0.000 0.396 100 I N 0.637 121.213 120.570 0.010 0.000 2.147 100 I HA -0.403 3.767 4.170 0.000 0.000 0.245 100 I C 2.575 178.695 176.117 0.005 0.000 1.059 100 I CA 2.044 63.349 61.300 0.007 0.000 1.320 100 I CB -1.025 36.979 38.000 0.007 0.000 1.021 100 I HN 0.408 nan 8.210 nan 0.000 0.415 101 T N 0.283 114.840 114.554 0.006 0.000 2.555 101 T HA -0.193 4.157 4.350 0.000 0.000 0.264 101 T C 1.786 176.489 174.700 0.004 0.000 1.083 101 T CA 1.529 63.632 62.100 0.004 0.000 1.179 101 T CB -0.306 68.566 68.868 0.005 0.000 0.863 101 T HN 0.321 nan 8.240 nan 0.000 0.412 102 E N 0.944 121.147 120.200 0.005 0.000 2.012 102 E HA -0.103 4.247 4.350 0.000 0.000 0.197 102 E C 2.651 179.254 176.600 0.004 0.000 1.007 102 E CA 1.543 57.945 56.400 0.005 0.000 0.816 102 E CB -1.255 28.449 29.700 0.005 0.000 0.762 102 E HN 0.565 nan 8.360 nan 0.000 0.451 103 G N 1.214 110.017 108.800 0.005 0.000 2.507 103 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 103 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 103 G C 1.527 176.429 174.900 0.003 0.000 1.119 103 G CA 0.821 45.924 45.100 0.005 0.000 0.751 103 G HN 0.158 nan 8.290 nan 0.000 0.574 104 L N 0.053 121.277 121.223 0.002 0.000 2.313 104 L HA 0.202 4.542 4.340 0.000 0.000 0.214 104 L C 2.633 179.502 176.870 -0.000 0.000 1.119 104 L CA 1.278 56.118 54.840 0.000 0.000 0.809 104 L CB -0.289 41.770 42.059 -0.001 0.000 0.933 104 L HN 0.195 nan 8.230 nan 0.000 0.449 105 K N -1.094 119.306 120.400 0.001 0.000 2.031 105 K HA -0.025 4.295 4.320 0.000 0.000 0.205 105 K C 2.130 178.731 176.600 0.001 0.000 1.049 105 K CA 1.105 57.392 56.287 0.000 0.000 0.939 105 K CB -0.305 32.196 32.500 0.001 0.000 0.717 105 K HN 0.295 nan 8.250 nan 0.000 0.438 106 A N 1.781 124.602 122.820 0.002 0.000 1.859 106 A HA -0.216 4.104 4.320 0.000 0.000 0.217 106 A C 2.481 180.066 177.584 0.002 0.000 1.198 106 A CA 2.519 54.557 52.037 0.002 0.000 0.629 106 A CB -1.361 17.641 19.000 0.003 0.000 0.830 106 A HN 0.202 nan 8.150 nan 0.000 0.446 107 V N -1.985 117.930 119.914 0.002 0.000 2.250 107 V HA -0.237 3.883 4.120 0.000 0.000 0.250 107 V C 2.571 178.665 176.094 0.001 0.000 1.060 107 V CA 2.437 64.738 62.300 0.002 0.000 1.030 107 V CB -1.767 30.058 31.823 0.002 0.000 0.643 107 V HN 0.686 nan 8.190 nan 0.000 0.445 108 A N 0.276 123.096 122.820 0.000 0.000 2.121 108 A HA 0.316 4.636 4.320 0.000 0.000 0.218 108 A C 2.326 179.909 177.584 -0.001 0.000 1.154 108 A CA 1.707 53.743 52.037 -0.001 0.000 0.679 108 A CB -0.785 18.213 19.000 -0.002 0.000 0.795 108 A HN 1.055 nan 8.150 nan 0.000 0.458 109 A N -2.088 120.732 122.820 -0.000 0.000 2.123 109 A HA 0.411 4.731 4.320 0.000 0.000 0.214 109 A C 1.785 179.369 177.584 -0.000 0.000 1.152 109 A CA 1.501 53.538 52.037 -0.000 0.000 0.728 109 A CB -0.403 18.598 19.000 0.000 0.000 0.814 109 A HN 1.626 nan 8.150 nan 0.000 0.464 110 G N -2.261 106.539 108.800 0.000 0.000 2.421 110 G HA2 -0.149 3.811 3.960 0.000 0.000 0.188 110 G HA3 -0.149 3.811 3.960 0.000 0.000 0.188 110 G C 0.266 175.166 174.900 0.001 0.000 1.001 110 G CA -0.016 45.084 45.100 0.001 0.000 0.693 110 G HN 0.278 nan 8.290 nan 0.000 0.479 111 M N 1.405 121.006 119.600 0.002 0.000 2.232 111 M HA 0.242 4.722 4.480 0.000 0.000 0.321 111 M C 0.737 177.039 176.300 0.003 0.000 1.101 111 M CA -0.231 55.070 55.300 0.002 0.000 1.181 111 M CB 0.298 32.900 32.600 0.003 0.000 1.432 111 M HN 0.256 nan 8.290 nan 0.000 0.457 112 N N 2.194 120.896 118.700 0.003 0.000 2.442 112 N HA 0.113 4.853 4.740 0.000 0.000 0.265 112 N C -2.272 173.240 175.510 0.005 0.000 1.138 112 N CA -1.385 51.668 53.050 0.004 0.000 0.956 112 N CB 1.224 39.713 38.487 0.004 0.000 1.067 112 N HN 0.252 nan 8.380 nan 0.000 0.474 113 P HA -0.033 nan 4.420 nan 0.000 0.216 113 P C 1.510 178.814 177.300 0.006 0.000 1.153 113 P CA 0.834 63.938 63.100 0.006 0.000 0.844 113 P CB 0.201 31.905 31.700 0.006 0.000 0.787 114 M N -0.099 119.504 119.600 0.006 0.000 2.082 114 M HA -0.187 4.293 4.480 0.000 0.000 0.258 114 M C 1.401 177.704 176.300 0.006 0.000 1.069 114 M CA 1.838 57.142 55.300 0.006 0.000 1.102 114 M CB -1.271 31.333 32.600 0.006 0.000 1.336 114 M HN -0.144 nan 8.290 nan 0.000 0.404 115 D N -0.614 119.789 120.400 0.005 0.000 2.091 115 D HA -0.107 4.533 4.640 0.000 0.000 0.199 115 D C 2.139 178.442 176.300 0.005 0.000 0.980 115 D CA 1.302 55.305 54.000 0.005 0.000 0.831 115 D CB -0.445 40.358 40.800 0.004 0.000 0.987 115 D HN 0.341 nan 8.370 nan 0.000 0.460 116 L N 1.095 122.321 121.223 0.005 0.000 1.991 116 L HA -0.290 4.050 4.340 0.000 0.000 0.221 116 L C 2.632 179.506 176.870 0.006 0.000 1.079 116 L CA 1.684 56.527 54.840 0.005 0.000 0.778 116 L CB -0.630 41.432 42.059 0.005 0.000 0.893 116 L HN 0.057 nan 8.230 nan 0.000 0.437 117 K N 0.335 120.739 120.400 0.007 0.000 2.001 117 K HA -0.291 4.029 4.320 0.000 0.000 0.214 117 K C 2.305 178.909 176.600 0.007 0.000 1.050 117 K CA 2.034 58.326 56.287 0.008 0.000 0.934 117 K CB -0.202 32.303 32.500 0.008 0.000 0.718 117 K HN 0.101 nan 8.250 nan 0.000 0.443 118 R N -0.198 120.306 120.500 0.006 0.000 2.122 118 R HA -0.186 4.154 4.340 0.000 0.000 0.236 118 R C 2.389 178.691 176.300 0.005 0.000 1.129 118 R CA 2.240 58.343 56.100 0.005 0.000 0.925 118 R CB -1.050 29.253 30.300 0.004 0.000 0.850 118 R HN 0.495 nan 8.270 nan 0.000 0.431 119 G N 0.906 109.709 108.800 0.005 0.000 2.513 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 119 G C 1.495 176.398 174.900 0.005 0.000 1.160 119 G CA 1.391 46.494 45.100 0.005 0.000 0.767 119 G HN 0.352 nan 8.290 nan 0.000 0.571 120 I N 0.881 121.454 120.570 0.006 0.000 2.072 120 I HA -0.170 4.000 4.170 0.000 0.000 0.235 120 I C 2.477 178.598 176.117 0.006 0.000 1.058 120 I CA 1.565 62.869 61.300 0.007 0.000 1.320 120 I CB -0.408 37.598 38.000 0.009 0.000 1.047 120 I HN 0.113 nan 8.210 nan 0.000 0.397 121 D N 0.922 121.325 120.400 0.006 0.000 2.200 121 D HA -0.295 4.345 4.640 0.000 0.000 0.192 121 D C 1.954 178.255 176.300 0.001 0.000 1.008 121 D CA 1.650 55.652 54.000 0.004 0.000 0.872 121 D CB -0.347 40.456 40.800 0.004 0.000 0.923 121 D HN 0.384 nan 8.370 nan 0.000 0.447 122 K N 0.837 121.238 120.400 0.002 0.000 1.978 122 K HA -0.164 4.156 4.320 0.000 0.000 0.214 122 K C 2.231 178.832 176.600 0.001 0.000 1.049 122 K CA 1.541 57.829 56.287 0.001 0.000 0.939 122 K CB -0.209 32.292 32.500 0.002 0.000 0.721 122 K HN 0.026 nan 8.250 nan 0.000 0.441 123 A N 0.821 123.642 122.820 0.003 0.000 1.896 123 A HA -0.229 4.091 4.320 0.000 0.000 0.220 123 A C 2.305 179.890 177.584 0.002 0.000 1.206 123 A CA 2.434 54.473 52.037 0.004 0.000 0.647 123 A CB -1.166 17.837 19.000 0.005 0.000 0.828 123 A HN 0.240 nan 8.150 nan 0.000 0.455 124 V N -0.438 119.477 119.914 0.001 0.000 2.219 124 V HA -0.308 3.812 4.120 0.000 0.000 0.248 124 V C 2.686 178.776 176.094 -0.006 0.000 1.053 124 V CA 2.689 64.987 62.300 -0.002 0.000 1.009 124 V CB -1.647 30.174 31.823 -0.003 0.000 0.636 124 V HN 0.658 nan 8.190 nan 0.000 0.445 125 T N 0.495 115.045 114.554 -0.007 0.000 2.624 125 T HA -0.354 3.996 4.350 0.000 0.000 0.266 125 T C 1.972 176.668 174.700 -0.007 0.000 1.050 125 T CA 2.332 64.427 62.100 -0.009 0.000 1.163 125 T CB -0.645 68.220 68.868 -0.006 0.000 0.861 125 T HN 0.636 nan 8.240 nan 0.000 0.443 126 A N 1.417 124.235 122.820 -0.003 0.000 1.845 126 A HA 0.175 4.495 4.320 0.000 0.000 0.215 126 A C 2.726 180.310 177.584 -0.000 0.000 1.195 126 A CA 2.084 54.120 52.037 -0.001 0.000 0.616 126 A CB -1.340 17.661 19.000 0.001 0.000 0.832 126 A HN 0.555 nan 8.150 nan 0.000 0.443 127 A N -0.472 122.349 122.820 0.000 0.000 1.940 127 A HA -0.063 4.257 4.320 0.000 0.000 0.219 127 A C 2.211 179.794 177.584 -0.002 0.000 1.176 127 A CA 1.991 54.029 52.037 0.002 0.000 0.631 127 A CB -1.121 17.881 19.000 0.003 0.000 0.814 127 A HN 0.500 nan 8.150 nan 0.000 0.446 128 V N -0.206 119.704 119.914 -0.007 0.000 2.324 128 V HA -0.291 3.829 4.120 0.000 0.000 0.250 128 V C 2.537 178.626 176.094 -0.008 0.000 1.060 128 V CA 2.477 64.770 62.300 -0.012 0.000 1.042 128 V CB -0.871 30.940 31.823 -0.020 0.000 0.650 128 V HN 0.562 nan 8.190 nan 0.000 0.450 129 E N 0.133 120.330 120.200 -0.005 0.000 2.017 129 E HA -0.173 4.177 4.350 0.000 0.000 0.193 129 E C 2.320 178.921 176.600 0.001 0.000 0.997 129 E CA 1.160 57.559 56.400 -0.003 0.000 0.804 129 E CB -0.392 29.307 29.700 -0.002 0.000 0.757 129 E HN 0.517 nan 8.360 nan 0.000 0.448 130 E N 0.072 120.274 120.200 0.003 0.000 2.164 130 E HA -0.251 4.099 4.350 0.000 0.000 0.206 130 E C 2.118 178.722 176.600 0.007 0.000 1.032 130 E CA 0.937 57.341 56.400 0.007 0.000 0.832 130 E CB -0.421 29.284 29.700 0.008 0.000 0.742 130 E HN 0.169 nan 8.360 nan 0.000 0.460 131 L N 1.297 122.523 121.223 0.005 0.000 2.046 131 L HA -0.189 4.151 4.340 0.000 0.000 0.208 131 L C 2.219 179.092 176.870 0.004 0.000 1.077 131 L CA 1.761 56.604 54.840 0.005 0.000 0.747 131 L CB -0.339 41.720 42.059 -0.000 0.000 0.896 131 L HN 0.043 nan 8.230 nan 0.000 0.432 132 K N -1.007 119.394 120.400 0.002 0.000 2.063 132 K HA -0.191 4.129 4.320 0.000 0.000 0.208 132 K C 2.069 178.672 176.600 0.006 0.000 1.048 132 K CA 1.399 57.687 56.287 0.002 0.000 0.928 132 K CB -0.452 32.048 32.500 -0.000 0.000 0.713 132 K HN 0.393 nan 8.250 nan 0.000 0.442 133 A N 1.870 124.694 122.820 0.007 0.000 1.828 133 A HA -0.183 4.137 4.320 0.000 0.000 0.215 133 A C 2.173 179.765 177.584 0.012 0.000 1.203 133 A CA 1.437 53.480 52.037 0.009 0.000 0.614 133 A CB -0.850 18.156 19.000 0.010 0.000 0.844 133 A HN 0.262 nan 8.150 nan 0.000 0.445 134 L N 0.651 121.882 121.223 0.015 0.000 2.189 134 L HA -0.059 4.281 4.340 0.000 0.000 0.214 134 L C 1.529 178.409 176.870 0.018 0.000 1.097 134 L CA 1.651 56.502 54.840 0.019 0.000 0.764 134 L CB -0.883 41.189 42.059 0.022 0.000 0.900 134 L HN 0.341 nan 8.230 nan 0.000 0.436 135 S N -0.800 114.908 115.700 0.013 0.000 2.563 135 S HA 0.105 4.575 4.470 0.000 0.000 0.294 135 S C -0.126 174.482 174.600 0.013 0.000 1.279 135 S CA -0.439 57.769 58.200 0.012 0.000 1.069 135 S CB 0.059 63.264 63.200 0.009 0.000 0.828 135 S HN 0.114 nan 8.310 nan 0.000 0.497 136 V N 8.904 128.826 119.914 0.014 0.000 2.370 136 V HA 0.354 4.474 4.120 0.000 0.000 0.283 136 V C -1.910 174.191 176.094 0.012 0.000 1.023 136 V CA -1.810 60.498 62.300 0.014 0.000 0.857 136 V CB 1.085 32.918 31.823 0.016 0.000 0.985 136 V HN 0.792 nan 8.190 nan 0.000 0.443 137 P HA 0.002 nan 4.420 nan 0.000 0.270 137 P C -0.526 176.781 177.300 0.011 0.000 1.216 137 P CA 0.008 63.114 63.100 0.011 0.000 0.788 137 P CB 0.344 32.050 31.700 0.010 0.000 0.883 138 C N 1.668 120.974 119.300 0.011 0.000 3.027 138 C HA 0.510 4.970 4.460 0.000 0.000 0.350 138 C C 0.937 175.934 174.990 0.010 0.000 1.042 138 C CA 0.330 59.355 59.018 0.011 0.000 1.350 138 C CB -0.786 26.961 27.740 0.012 0.000 1.809 138 C HN 0.635 nan 8.230 nan 0.000 0.513 139 S N 2.626 118.332 115.700 0.009 0.000 3.313 139 S HA 0.197 4.667 4.470 0.000 0.000 0.247 139 S C 0.238 174.843 174.600 0.008 0.000 1.058 139 S CA 0.643 58.849 58.200 0.009 0.000 0.794 139 S CB -0.180 63.026 63.200 0.009 0.000 0.842 139 S HN 0.933 nan 8.310 nan 0.000 0.526 140 D N 1.837 122.241 120.400 0.007 0.000 2.400 140 D HA 0.162 4.802 4.640 0.000 0.000 0.238 140 D C 0.737 177.040 176.300 0.006 0.000 1.157 140 D CA 0.276 54.280 54.000 0.006 0.000 0.889 140 D CB 0.498 41.301 40.800 0.006 0.000 1.199 140 D HN 0.127 nan 8.370 nan 0.000 0.436 141 S N 0.472 116.175 115.700 0.005 0.000 2.493 141 S HA -0.199 4.271 4.470 0.000 0.000 0.243 141 S C 1.490 176.092 174.600 0.004 0.000 0.991 141 S CA 1.097 59.300 58.200 0.004 0.000 0.957 141 S CB -0.284 62.917 63.200 0.003 0.000 0.756 141 S HN 0.649 nan 8.310 nan 0.000 0.521 142 K N 1.792 122.194 120.400 0.005 0.000 1.980 142 K HA -0.017 4.303 4.320 0.000 0.000 0.208 142 K C 2.353 178.956 176.600 0.006 0.000 1.043 142 K CA 1.166 57.456 56.287 0.005 0.000 0.938 142 K CB -0.474 32.029 32.500 0.005 0.000 0.724 142 K HN 0.254 nan 8.250 nan 0.000 0.438 143 A N 1.900 124.724 122.820 0.006 0.000 1.917 143 A HA -0.172 4.148 4.320 0.000 0.000 0.219 143 A C 2.093 179.681 177.584 0.007 0.000 1.182 143 A CA 1.578 53.620 52.037 0.008 0.000 0.633 143 A CB -0.616 18.390 19.000 0.008 0.000 0.819 143 A HN 0.364 nan 8.150 nan 0.000 0.448 144 I N -0.007 120.567 120.570 0.007 0.000 2.076 144 I HA -0.275 3.895 4.170 0.000 0.000 0.237 144 I C 3.003 179.123 176.117 0.005 0.000 1.059 144 I CA 1.676 62.979 61.300 0.006 0.000 1.317 144 I CB -1.795 36.208 38.000 0.005 0.000 1.037 144 I HN 0.365 nan 8.210 nan 0.000 0.398 145 A N -0.040 122.782 122.820 0.004 0.000 1.940 145 A HA -0.287 4.033 4.320 0.000 0.000 0.219 145 A C 2.216 179.802 177.584 0.004 0.000 1.176 145 A CA 2.014 54.053 52.037 0.003 0.000 0.631 145 A CB -0.684 18.317 19.000 0.002 0.000 0.814 145 A HN 0.515 nan 8.150 nan 0.000 0.446 146 Q N 0.050 119.853 119.800 0.005 0.000 1.861 146 Q HA -0.201 4.139 4.340 0.000 0.000 0.242 146 Q C 2.025 178.028 176.000 0.005 0.000 1.025 146 Q CA 2.980 58.786 55.803 0.005 0.000 0.886 146 Q CB -1.153 27.588 28.738 0.006 0.000 0.969 146 Q HN 0.585 nan 8.270 nan 0.000 0.418 147 V N 0.424 120.342 119.914 0.007 0.000 2.313 147 V HA -0.266 3.854 4.120 0.000 0.000 0.253 147 V C 1.871 177.970 176.094 0.009 0.000 1.070 147 V CA 3.044 65.349 62.300 0.008 0.000 1.057 147 V CB -1.378 30.452 31.823 0.011 0.000 0.653 147 V HN 0.607 nan 8.190 nan 0.000 0.450 148 G N -0.229 108.576 108.800 0.008 0.000 2.511 148 G HA2 -0.363 3.597 3.960 0.000 0.000 0.216 148 G HA3 -0.363 3.597 3.960 0.000 0.000 0.216 148 G C 1.764 176.667 174.900 0.005 0.000 1.218 148 G CA 2.273 47.377 45.100 0.007 0.000 0.788 148 G HN 0.757 nan 8.290 nan 0.000 0.560 149 T N 0.199 114.754 114.554 0.003 0.000 2.760 149 T HA -0.140 4.210 4.350 0.000 0.000 0.269 149 T C 2.357 177.058 174.700 0.001 0.000 1.047 149 T CA 1.541 63.642 62.100 0.001 0.000 1.139 149 T CB -0.350 68.519 68.868 0.001 0.000 0.855 149 T HN 0.316 nan 8.240 nan 0.000 0.471 150 I N 1.272 121.842 120.570 0.002 0.000 2.193 150 I HA -0.082 4.088 4.170 0.000 0.000 0.240 150 I C 2.968 179.085 176.117 0.000 0.000 1.084 150 I CA 1.387 62.686 61.300 -0.001 0.000 1.365 150 I CB -0.608 37.391 38.000 -0.001 0.000 1.064 150 I HN 0.293 nan 8.210 nan 0.000 0.410 151 S N 0.553 116.256 115.700 0.005 0.000 2.547 151 S HA 0.032 4.502 4.470 0.000 0.000 0.235 151 S C 1.739 176.345 174.600 0.010 0.000 0.980 151 S CA 0.941 59.146 58.200 0.009 0.000 0.941 151 S CB -0.179 63.032 63.200 0.019 0.000 0.763 151 S HN 0.443 nan 8.310 nan 0.000 0.532 152 A N 1.195 124.018 122.820 0.006 0.000 2.308 152 A HA 0.362 4.682 4.320 0.000 0.000 0.217 152 A C 0.624 178.209 177.584 0.001 0.000 1.216 152 A CA 0.146 52.186 52.037 0.005 0.000 0.864 152 A CB -0.670 18.332 19.000 0.003 0.000 0.902 152 A HN 0.777 nan 8.150 nan 0.000 0.499 153 N N -0.470 118.229 118.700 -0.001 0.000 2.729 153 N HA -0.235 4.505 4.740 0.000 0.000 0.259 153 N C 0.395 175.902 175.510 -0.006 0.000 1.119 153 N CA 0.291 53.338 53.050 -0.005 0.000 0.679 153 N CB -1.051 37.433 38.487 -0.006 0.000 0.892 153 N HN 0.358 nan 8.380 nan 0.000 0.558 154 S N -1.159 114.537 115.700 -0.005 0.000 1.799 154 S HA -0.289 4.181 4.470 0.000 0.000 0.230 154 S C 0.047 174.645 174.600 -0.003 0.000 0.932 154 S CA 1.386 59.583 58.200 -0.005 0.000 1.516 154 S CB -1.023 62.173 63.200 -0.007 0.000 1.962 154 S HN 0.852 nan 8.310 nan 0.000 0.542 155 D N 3.009 123.408 120.400 -0.003 0.000 2.518 155 D HA -0.002 4.638 4.640 0.000 0.000 0.270 155 D C 1.056 177.355 176.300 -0.002 0.000 1.338 155 D CA 0.682 54.681 54.000 -0.002 0.000 0.983 155 D CB 0.232 41.030 40.800 -0.002 0.000 1.126 155 D HN 0.629 nan 8.370 nan 0.000 0.543 156 E N 1.432 121.632 120.200 -0.002 0.000 2.077 156 E HA -0.196 4.154 4.350 0.000 0.000 0.193 156 E C 2.037 178.636 176.600 -0.001 0.000 0.989 156 E CA 1.700 58.100 56.400 -0.001 0.000 0.800 156 E CB -0.070 29.629 29.700 -0.001 0.000 0.746 156 E HN 0.717 nan 8.360 nan 0.000 0.452 157 T N -0.284 114.269 114.554 -0.002 0.000 2.680 157 T HA -0.225 4.125 4.350 0.000 0.000 0.268 157 T C 2.065 176.763 174.700 -0.003 0.000 1.033 157 T CA 1.759 63.857 62.100 -0.002 0.000 1.152 157 T CB -0.860 68.006 68.868 -0.003 0.000 0.859 157 T HN -0.026 nan 8.240 nan 0.000 0.452 158 V N 2.366 122.279 119.914 -0.003 0.000 2.216 158 V HA -0.011 4.109 4.120 0.000 0.000 0.243 158 V C 3.213 179.305 176.094 -0.003 0.000 1.044 158 V CA 2.008 64.306 62.300 -0.003 0.000 0.995 158 V CB -1.692 30.130 31.823 -0.002 0.000 0.633 158 V HN 0.671 nan 8.190 nan 0.000 0.446 159 G N -0.263 108.537 108.800 -0.001 0.000 2.550 159 G HA2 -0.386 3.574 3.960 0.000 0.000 0.222 159 G HA3 -0.386 3.574 3.960 0.000 0.000 0.222 159 G C 1.557 176.457 174.900 -0.001 0.000 1.113 159 G CA 1.490 46.590 45.100 0.000 0.000 0.748 159 G HN 0.555 nan 8.290 nan 0.000 0.585 160 K N -0.200 120.199 120.400 -0.002 0.000 1.969 160 K HA -0.123 4.197 4.320 0.000 0.000 0.223 160 K C 2.496 179.094 176.600 -0.003 0.000 1.048 160 K CA 1.567 57.853 56.287 -0.002 0.000 0.983 160 K CB -0.430 32.069 32.500 -0.002 0.000 0.738 160 K HN 0.153 nan 8.250 nan 0.000 0.446 161 L N 1.548 122.768 121.223 -0.005 0.000 2.064 161 L HA -0.255 4.085 4.340 0.000 0.000 0.216 161 L C 2.368 179.233 176.870 -0.007 0.000 1.077 161 L CA 1.752 56.588 54.840 -0.006 0.000 0.766 161 L CB -0.671 41.383 42.059 -0.008 0.000 0.890 161 L HN 0.380 nan 8.230 nan 0.000 0.435 162 I N -0.902 119.664 120.570 -0.007 0.000 2.194 162 I HA -0.361 3.809 4.170 0.000 0.000 0.246 162 I C 2.622 178.735 176.117 -0.006 0.000 1.093 162 I CA 1.362 62.657 61.300 -0.008 0.000 1.355 162 I CB -0.695 37.301 38.000 -0.007 0.000 1.046 162 I HN 0.294 nan 8.210 nan 0.000 0.413 163 A N 0.654 123.472 122.820 -0.003 0.000 1.873 163 A HA -0.200 4.120 4.320 0.000 0.000 0.215 163 A C 2.215 179.798 177.584 -0.002 0.000 1.186 163 A CA 1.577 53.613 52.037 -0.001 0.000 0.616 163 A CB -0.596 18.404 19.000 0.000 0.000 0.823 163 A HN 0.446 nan 8.150 nan 0.000 0.442 164 E N 0.065 120.263 120.200 -0.003 0.000 2.033 164 E HA -0.210 4.140 4.350 0.000 0.000 0.199 164 E C 2.359 178.957 176.600 -0.004 0.000 1.011 164 E CA 1.103 57.501 56.400 -0.003 0.000 0.815 164 E CB -0.465 29.233 29.700 -0.004 0.000 0.755 164 E HN 0.591 nan 8.360 nan 0.000 0.451 165 A N 1.855 124.671 122.820 -0.006 0.000 1.859 165 A HA -0.303 4.017 4.320 0.000 0.000 0.218 165 A C 2.288 179.869 177.584 -0.006 0.000 1.242 165 A CA 2.526 54.559 52.037 -0.008 0.000 0.661 165 A CB -0.942 18.051 19.000 -0.012 0.000 0.842 165 A HN 0.206 nan 8.150 nan 0.000 0.455 166 M N -1.127 118.470 119.600 -0.005 0.000 2.260 166 M HA -0.194 4.286 4.480 0.000 0.000 0.261 166 M C 1.634 177.934 176.300 -0.001 0.000 1.066 166 M CA 1.924 57.222 55.300 -0.003 0.000 1.082 166 M CB -0.671 31.929 32.600 -0.001 0.000 1.388 166 M HN 0.569 nan 8.290 nan 0.000 0.419 167 D N 0.317 120.716 120.400 -0.001 0.000 2.348 167 D HA -0.085 4.555 4.640 0.000 0.000 0.216 167 D C 1.883 178.183 176.300 -0.001 0.000 0.970 167 D CA 0.900 54.900 54.000 -0.001 0.000 0.889 167 D CB 0.384 41.183 40.800 -0.001 0.000 0.912 167 D HN 0.120 nan 8.370 nan 0.000 0.524 168 K N -0.355 120.044 120.400 -0.002 0.000 2.183 168 K HA 0.097 4.417 4.320 0.000 0.000 0.218 168 K C 1.646 178.244 176.600 -0.002 0.000 1.025 168 K CA 0.281 56.566 56.287 -0.003 0.000 0.944 168 K CB -1.040 31.457 32.500 -0.004 0.000 0.936 168 K HN -0.008 nan 8.250 nan 0.000 0.460 169 V N 0.999 120.911 119.914 -0.003 0.000 3.510 169 V HA 0.115 4.235 4.120 0.000 0.000 0.270 169 V C 0.404 176.497 176.094 -0.001 0.000 1.201 169 V CA 1.242 63.540 62.300 -0.002 0.000 1.166 169 V CB -0.890 30.931 31.823 -0.003 0.000 0.825 169 V HN 0.659 nan 8.190 nan 0.000 0.484 170 G N 0.065 108.865 108.800 -0.000 0.000 2.655 170 G HA2 -0.199 3.761 3.960 0.000 0.000 0.680 170 G HA3 -0.199 3.761 3.960 0.000 0.000 0.680 170 G C 0.172 175.074 174.900 0.003 0.000 1.302 170 G CA 0.063 45.164 45.100 0.002 0.000 0.872 170 G HN 0.294 nan 8.290 nan 0.000 0.540 171 K N -0.010 120.394 120.400 0.006 0.000 2.057 171 K HA -0.045 4.275 4.320 0.000 0.000 0.206 171 K C 1.912 178.518 176.600 0.009 0.000 1.050 171 K CA 1.856 58.147 56.287 0.007 0.000 0.935 171 K CB -0.042 32.464 32.500 0.010 0.000 0.715 171 K HN 0.410 nan 8.250 nan 0.000 0.439 172 E N 0.487 120.693 120.200 0.011 0.000 2.502 172 E HA 0.047 4.397 4.350 0.000 0.000 0.194 172 E C 0.447 177.053 176.600 0.010 0.000 1.062 172 E CA -0.033 56.375 56.400 0.014 0.000 0.867 172 E CB 0.065 29.775 29.700 0.017 0.000 0.888 172 E HN 0.302 nan 8.360 nan 0.000 0.510 173 G N -0.015 108.788 108.800 0.005 0.000 2.614 173 G HA2 0.194 4.154 3.960 0.000 0.000 0.239 173 G HA3 0.194 4.154 3.960 0.000 0.000 0.239 173 G C -0.199 174.701 174.900 -0.000 0.000 1.240 173 G CA -0.518 44.583 45.100 0.002 0.000 0.842 173 G HN 0.048 nan 8.290 nan 0.000 0.584 174 V N 1.931 121.844 119.914 -0.001 0.000 2.364 174 V HA 0.306 4.426 4.120 0.000 0.000 0.272 174 V C -0.215 175.871 176.094 -0.013 0.000 1.036 174 V CA -0.320 61.977 62.300 -0.004 0.000 0.880 174 V CB 0.597 32.422 31.823 0.003 0.000 0.991 174 V HN 0.450 nan 8.190 nan 0.000 0.460 175 I N 4.827 125.383 120.570 -0.023 0.000 2.530 175 I HA 0.727 4.897 4.170 0.000 0.000 0.297 175 I C 0.407 176.500 176.117 -0.040 0.000 1.011 175 I CA -0.010 61.272 61.300 -0.029 0.000 1.107 175 I CB 2.269 40.249 38.000 -0.032 0.000 1.285 175 I HN 0.766 nan 8.210 nan 0.000 0.436 176 T N 2.031 116.563 114.554 -0.036 0.000 2.864 176 T HA 0.921 5.271 4.350 0.000 0.000 0.289 176 T C -0.855 173.823 174.700 -0.036 0.000 1.082 176 T CA -0.776 61.300 62.100 -0.041 0.000 1.009 176 T CB 1.682 70.529 68.868 -0.035 0.000 1.234 176 T HN 0.256 nan 8.240 nan 0.000 0.526 177 V N 0.732 120.624 119.914 -0.036 0.000 2.876 177 V HA 0.710 4.830 4.120 0.000 0.000 0.312 177 V C -0.884 175.195 176.094 -0.025 0.000 1.085 177 V CA -0.880 61.403 62.300 -0.030 0.000 0.945 177 V CB 1.923 33.727 31.823 -0.031 0.000 1.017 177 V HN 1.073 nan 8.190 nan 0.000 0.428 178 E N 0.989 121.176 120.200 -0.021 0.000 2.356 178 E HA 0.417 4.767 4.350 0.000 0.000 0.275 178 E C -1.811 174.780 176.600 -0.016 0.000 0.904 178 E CA -1.023 55.366 56.400 -0.019 0.000 0.757 178 E CB 2.187 31.876 29.700 -0.019 0.000 1.232 178 E HN 0.703 nan 8.360 nan 0.000 0.442 179 D N 1.132 121.523 120.400 -0.014 0.000 2.506 179 D HA 0.198 4.838 4.640 0.000 0.000 0.234 179 D C 0.355 176.648 176.300 -0.012 0.000 1.143 179 D CA 0.664 54.657 54.000 -0.012 0.000 0.871 179 D CB 0.535 41.328 40.800 -0.012 0.000 1.190 179 D HN 0.465 nan 8.370 nan 0.000 0.459 180 G N -0.186 108.607 108.800 -0.011 0.000 2.503 180 G HA2 0.303 4.263 3.960 0.000 0.000 0.257 180 G HA3 0.303 4.263 3.960 0.000 0.000 0.257 180 G C 1.125 176.019 174.900 -0.010 0.000 1.214 180 G CA -0.211 44.883 45.100 -0.010 0.000 0.839 180 G HN 0.531 nan 8.290 nan 0.000 0.559 181 T N -0.803 113.746 114.554 -0.010 0.000 2.978 181 T HA 0.283 4.633 4.350 0.000 0.000 0.262 181 T C 1.334 176.029 174.700 -0.008 0.000 1.063 181 T CA 1.066 63.161 62.100 -0.009 0.000 1.140 181 T CB 0.083 68.945 68.868 -0.009 0.000 0.886 181 T HN 0.757 nan 8.240 nan 0.000 0.470 182 G N 0.660 109.456 108.800 -0.008 0.000 3.234 182 G HA2 0.529 4.489 3.960 0.000 0.000 0.159 182 G HA3 0.529 4.489 3.960 0.000 0.000 0.159 182 G C 0.143 175.039 174.900 -0.006 0.000 1.175 182 G CA -0.136 44.960 45.100 -0.007 0.000 0.900 182 G HN 0.224 nan 8.290 nan 0.000 0.621 183 L N -0.730 120.489 121.223 -0.006 0.000 2.416 183 L HA 0.393 4.733 4.340 0.000 0.000 0.216 183 L C 0.800 177.667 176.870 -0.005 0.000 1.098 183 L CA 0.599 55.436 54.840 -0.005 0.000 0.840 183 L CB -0.285 41.771 42.059 -0.005 0.000 0.981 183 L HN 0.204 nan 8.230 nan 0.000 0.462 184 Q N 1.015 120.812 119.800 -0.006 0.000 2.260 184 Q HA 0.189 4.529 4.340 0.000 0.000 0.242 184 Q C -0.758 175.238 176.000 -0.006 0.000 0.932 184 Q CA -0.310 55.489 55.803 -0.006 0.000 0.891 184 Q CB 1.046 29.780 28.738 -0.005 0.000 1.222 184 Q HN 0.224 nan 8.270 nan 0.000 0.453 185 D N 1.410 121.806 120.400 -0.006 0.000 2.344 185 D HA 0.243 4.883 4.640 0.000 0.000 0.244 185 D C -0.431 175.865 176.300 -0.008 0.000 1.134 185 D CA 0.101 54.096 54.000 -0.007 0.000 0.930 185 D CB 0.809 41.604 40.800 -0.007 0.000 1.175 185 D HN 0.287 nan 8.370 nan 0.000 0.437 186 E N 0.451 120.646 120.200 -0.009 0.000 2.287 186 E HA 0.350 4.700 4.350 0.000 0.000 0.274 186 E C -1.023 175.571 176.600 -0.010 0.000 0.896 186 E CA -0.507 55.888 56.400 -0.009 0.000 0.788 186 E CB 2.259 31.953 29.700 -0.009 0.000 1.244 186 E HN 0.200 nan 8.360 nan 0.000 0.408 187 L N 3.685 124.903 121.223 -0.009 0.000 2.305 187 L HA 0.535 4.875 4.340 0.000 0.000 0.284 187 L C -1.399 175.466 176.870 -0.009 0.000 1.013 187 L CA -0.365 54.469 54.840 -0.010 0.000 0.819 187 L CB 0.711 42.765 42.059 -0.009 0.000 1.227 187 L HN 0.526 nan 8.230 nan 0.000 0.417 188 D N 4.020 124.414 120.400 -0.010 0.000 2.645 188 D HA 0.429 5.069 4.640 0.000 0.000 0.228 188 D C -1.033 175.262 176.300 -0.009 0.000 1.148 188 D CA -0.159 53.836 54.000 -0.009 0.000 0.860 188 D CB 2.890 43.684 40.800 -0.009 0.000 1.548 188 D HN 0.330 nan 8.370 nan 0.000 0.460 189 V N -1.025 118.884 119.914 -0.007 0.000 2.448 189 V HA 0.809 4.929 4.120 0.000 0.000 0.295 189 V C -0.394 175.697 176.094 -0.006 0.000 1.025 189 V CA -0.606 61.690 62.300 -0.007 0.000 0.859 189 V CB 1.495 33.315 31.823 -0.006 0.000 0.988 189 V HN 0.322 nan 8.190 nan 0.000 0.431 190 V N 3.461 123.372 119.914 -0.006 0.000 2.925 190 V HA 0.538 4.658 4.120 0.000 0.000 0.311 190 V C 1.120 177.212 176.094 -0.003 0.000 1.104 190 V CA -0.330 61.967 62.300 -0.005 0.000 0.954 190 V CB 2.421 34.239 31.823 -0.007 0.000 1.022 190 V HN 0.957 nan 8.190 nan 0.000 0.427 191 E N 2.883 123.082 120.200 -0.002 0.000 2.187 191 E HA -0.085 4.265 4.350 0.000 0.000 0.199 191 E C 1.316 177.917 176.600 0.003 0.000 1.004 191 E CA 1.132 57.532 56.400 0.000 0.000 0.813 191 E CB -0.615 29.085 29.700 0.000 0.000 0.736 191 E HN 0.978 nan 8.360 nan 0.000 0.468 192 G N 1.216 110.012 108.800 -0.006 0.000 3.552 192 G HA2 -0.022 3.938 3.960 0.000 0.000 0.717 192 G HA3 -0.022 3.938 3.960 0.000 0.000 0.717 192 G C 0.273 175.173 174.900 -0.001 0.000 1.292 192 G CA 0.744 45.839 45.100 -0.008 0.000 1.240 192 G HN 0.281 nan 8.290 nan 0.000 0.768 193 M N -1.949 117.647 119.600 -0.006 0.000 2.949 193 M HA 0.552 5.032 4.480 0.000 0.000 0.270 193 M C -1.573 174.704 176.300 -0.040 0.000 1.221 193 M CA -0.759 54.545 55.300 0.008 0.000 0.818 193 M CB 1.867 34.502 32.600 0.060 0.000 1.635 193 M HN 0.808 nan 8.290 nan 0.000 0.492 194 Q N 1.711 121.494 119.800 -0.027 0.000 2.578 194 Q HA 0.657 4.997 4.340 0.000 0.000 0.284 194 Q C -2.328 173.660 176.000 -0.019 0.000 0.960 194 Q CA -0.637 55.077 55.803 -0.148 0.000 0.809 194 Q CB 2.714 31.389 28.738 -0.104 0.000 1.462 194 Q HN 0.663 nan 8.270 nan 0.000 0.392 195 F N -0.784 119.176 119.950 0.016 0.000 2.688 195 F HA 0.430 4.957 4.527 0.000 0.000 0.308 195 F C -1.550 174.263 175.800 0.020 0.000 1.117 195 F CA -1.300 56.711 58.000 0.019 0.000 0.976 195 F CB 0.717 39.730 39.000 0.022 0.000 1.291 195 F HN 0.299 nan 8.300 nan 0.000 0.439 196 D N 2.778 123.368 120.400 0.318 0.000 2.367 196 D HA 0.426 5.066 4.640 0.000 0.000 0.255 196 D C -0.417 176.042 176.300 0.265 0.000 1.300 196 D CA 0.610 54.733 54.000 0.206 0.000 0.959 196 D CB 0.298 41.175 40.800 0.128 0.000 1.064 196 D HN 0.579 nan 8.370 nan 0.000 0.509 197 R N 0.860 121.513 120.500 0.255 0.000 2.725 197 R HA 0.481 4.821 4.340 0.000 0.000 0.276 197 R C -0.262 176.108 176.300 0.118 0.000 1.189 197 R CA -0.475 55.764 56.100 0.231 0.000 1.083 197 R CB 1.228 31.790 30.300 0.438 0.000 1.262 197 R HN 0.381 nan 8.270 nan 0.000 0.415 198 G N 1.725 110.517 108.800 -0.013 0.000 2.488 198 G HA2 0.392 4.352 3.960 0.000 0.000 0.318 198 G HA3 0.392 4.352 3.960 0.000 0.000 0.318 198 G C -0.712 174.118 174.900 -0.117 0.000 1.188 198 G CA -0.563 44.432 45.100 -0.175 0.000 0.944 198 G HN 0.513 nan 8.290 nan 0.000 0.495 199 Y N -1.136 119.241 120.300 0.129 0.000 2.652 199 Y HA 0.297 4.847 4.550 0.000 0.000 0.344 199 Y C 0.548 176.511 175.900 0.104 0.000 1.254 199 Y CA -1.151 57.059 58.100 0.183 0.000 1.480 199 Y CB 0.236 38.835 38.460 0.232 0.000 1.345 199 Y HN 0.099 nan 8.280 nan 0.000 0.617 200 L N 2.277 123.718 121.223 0.364 0.000 2.783 200 L HA 0.333 4.673 4.340 0.000 0.000 0.236 200 L C 0.173 177.052 176.870 0.016 0.000 1.225 200 L CA 0.332 55.277 54.840 0.175 0.000 1.026 200 L CB -0.902 41.241 42.059 0.139 0.000 1.314 200 L HN 0.732 nan 8.230 nan 0.000 0.489 201 S N -1.555 114.163 115.700 0.029 0.000 2.546 201 S HA 0.310 4.780 4.470 0.000 0.000 0.303 201 S C -2.371 171.880 174.600 -0.581 0.000 1.067 201 S CA -0.559 57.406 58.200 -0.392 0.000 0.944 201 S CB 1.178 63.737 63.200 -1.068 0.000 1.155 201 S HN -0.111 nan 8.310 nan 0.000 0.449 202 P HA -0.053 nan 4.420 nan 0.000 0.216 202 P C 0.589 177.656 177.300 -0.389 0.000 1.150 202 P CA 0.998 63.749 63.100 -0.581 0.000 0.837 202 P CB -0.072 31.508 31.700 -0.201 0.000 0.786 203 Y N -2.552 117.544 120.300 -0.340 0.000 2.736 203 Y HA -0.113 4.437 4.550 0.000 0.000 0.298 203 Y C 1.658 177.556 175.900 -0.003 0.000 1.156 203 Y CA 0.581 58.578 58.100 -0.171 0.000 1.384 203 Y CB -1.168 37.209 38.460 -0.139 0.000 0.976 203 Y HN -0.004 nan 8.280 nan 0.000 0.556 204 F N -0.789 119.106 119.950 -0.092 0.000 2.446 204 F HA 0.148 4.675 4.527 0.000 0.000 0.292 204 F C 1.217 176.947 175.800 -0.117 0.000 1.096 204 F CA -0.961 56.989 58.000 -0.083 0.000 1.438 204 F CB -0.706 38.248 39.000 -0.077 0.000 1.107 204 F HN -0.192 nan 8.300 nan 0.000 0.546 205 I N 3.055 123.606 120.570 -0.032 0.000 2.996 205 I HA -0.233 3.937 4.170 0.000 0.000 0.311 205 I C 1.176 177.286 176.117 -0.011 0.000 1.219 205 I CA 0.713 61.981 61.300 -0.054 0.000 1.452 205 I CB 0.241 38.164 38.000 -0.129 0.000 1.319 205 I HN 0.259 nan 8.210 nan 0.000 0.564 206 N N 4.622 123.322 118.700 0.000 0.000 2.159 206 N HA 0.037 4.777 4.740 0.000 0.000 0.217 206 N C -0.242 175.263 175.510 -0.008 0.000 1.223 206 N CA -0.181 52.867 53.050 -0.002 0.000 0.896 206 N CB 0.708 39.196 38.487 0.002 0.000 1.064 206 N HN 0.400 nan 8.380 nan 0.000 0.518 207 K N 2.088 122.484 120.400 -0.007 0.000 2.679 207 K HA 0.324 4.644 4.320 0.000 0.000 0.188 207 K C -1.843 174.750 176.600 -0.010 0.000 1.055 207 K CA -1.793 54.490 56.287 -0.006 0.000 1.006 207 K CB 2.186 34.688 32.500 0.003 0.000 1.317 207 K HN -0.018 nan 8.250 nan 0.000 0.584 208 P HA -0.240 nan 4.420 nan 0.000 0.212 208 P C 0.850 178.140 177.300 -0.017 0.000 1.174 208 P CA 1.397 64.480 63.100 -0.028 0.000 0.934 208 P CB 0.395 32.077 31.700 -0.031 0.000 0.791 209 E N -0.935 119.258 120.200 -0.011 0.000 2.455 209 E HA -0.088 4.262 4.350 0.000 0.000 0.202 209 E C 1.517 178.118 176.600 0.002 0.000 1.045 209 E CA 1.133 57.530 56.400 -0.004 0.000 0.872 209 E CB -0.549 29.149 29.700 -0.003 0.000 0.792 209 E HN 0.392 nan 8.360 nan 0.000 0.542 210 T N -1.705 112.852 114.554 0.005 0.000 2.969 210 T HA 0.202 4.552 4.350 0.000 0.000 0.250 210 T C 1.185 175.904 174.700 0.031 0.000 1.021 210 T CA 0.426 62.536 62.100 0.017 0.000 1.003 210 T CB 0.789 69.668 68.868 0.019 0.000 1.040 210 T HN 0.263 nan 8.240 nan 0.000 0.492 211 G N 1.983 110.797 108.800 0.023 0.000 2.249 211 G HA2 0.004 3.964 3.960 0.000 0.000 0.273 211 G HA3 0.004 3.964 3.960 0.000 0.000 0.273 211 G C 0.087 175.043 174.900 0.093 0.000 1.036 211 G CA 0.185 45.309 45.100 0.041 0.000 0.824 211 G HN 0.939 nan 8.290 nan 0.000 0.504 212 A N -1.363 121.496 122.820 0.065 0.000 2.430 212 A HA 0.897 5.217 4.320 0.000 0.000 0.300 212 A C -0.346 177.277 177.584 0.065 0.000 1.124 212 A CA -0.339 51.754 52.037 0.092 0.000 0.766 212 A CB 2.177 21.217 19.000 0.067 0.000 1.328 212 A HN 1.181 nan 8.150 nan 0.000 0.424 213 V N 1.978 121.944 119.914 0.088 0.000 2.284 213 V HA 0.280 4.400 4.120 0.000 0.000 0.274 213 V C -0.399 175.716 176.094 0.035 0.000 1.023 213 V CA -0.308 62.030 62.300 0.062 0.000 0.808 213 V CB 0.610 32.493 31.823 0.100 0.000 1.035 213 V HN 0.889 nan 8.190 nan 0.000 0.445 214 E N 5.324 125.533 120.200 0.015 0.000 2.200 214 E HA 0.596 4.946 4.350 0.000 0.000 0.283 214 E C -1.034 175.561 176.600 -0.008 0.000 1.015 214 E CA -0.397 56.004 56.400 0.001 0.000 0.819 214 E CB 1.813 31.511 29.700 -0.003 0.000 1.081 214 E HN 0.521 nan 8.360 nan 0.000 0.397 215 L N 2.807 124.022 121.223 -0.014 0.000 2.362 215 L HA 0.318 4.658 4.340 0.000 0.000 0.275 215 L C -0.031 176.822 176.870 -0.028 0.000 0.998 215 L CA -1.050 53.778 54.840 -0.020 0.000 0.820 215 L CB 1.683 43.729 42.059 -0.022 0.000 1.270 215 L HN 0.352 nan 8.230 nan 0.000 0.415 216 E N 2.218 122.401 120.200 -0.028 0.000 2.003 216 E HA 0.073 4.423 4.350 0.000 0.000 0.279 216 E C 0.506 177.070 176.600 -0.060 0.000 1.132 216 E CA -0.006 56.371 56.400 -0.038 0.000 0.888 216 E CB 0.868 30.549 29.700 -0.031 0.000 1.056 216 E HN 0.691 nan 8.360 nan 0.000 0.399 217 S N 1.735 117.389 115.700 -0.075 0.000 3.348 217 S HA -0.181 4.289 4.470 0.000 0.000 0.366 217 S C -2.246 172.245 174.600 -0.183 0.000 0.953 217 S CA -0.005 58.123 58.200 -0.121 0.000 1.255 217 S CB -1.755 61.368 63.200 -0.127 0.000 0.906 217 S HN 0.256 nan 8.310 nan 0.000 0.495 218 P HA 0.584 nan 4.420 nan 0.000 0.279 218 P C 0.370 177.572 177.300 -0.164 0.000 1.282 218 P CA -0.759 62.288 63.100 -0.088 0.000 0.788 218 P CB 0.312 32.017 31.700 0.009 0.000 1.139 219 F N -0.708 119.235 119.950 -0.012 0.000 2.368 219 F HA 0.443 4.970 4.527 0.000 0.000 0.315 219 F C 0.749 176.548 175.800 -0.002 0.000 1.145 219 F CA 0.030 58.026 58.000 -0.006 0.000 1.095 219 F CB 0.153 39.149 39.000 -0.006 0.000 1.286 219 F HN -0.008 nan 8.300 nan 0.000 0.530 220 I N 2.310 123.001 120.570 0.200 0.000 2.647 220 I HA 0.316 4.486 4.170 0.000 0.000 0.295 220 I C -1.341 174.841 176.117 0.109 0.000 1.078 220 I CA -0.903 60.469 61.300 0.120 0.000 1.048 220 I CB 2.151 40.201 38.000 0.083 0.000 1.239 220 I HN 0.237 nan 8.210 nan 0.000 0.421 221 L N 6.556 127.830 121.223 0.085 0.000 2.334 221 L HA 0.587 4.927 4.340 0.000 0.000 0.276 221 L C -1.156 175.750 176.870 0.059 0.000 1.014 221 L CA -0.580 54.299 54.840 0.065 0.000 0.815 221 L CB 1.787 43.876 42.059 0.050 0.000 1.268 221 L HN 0.618 nan 8.230 nan 0.000 0.428 222 L N 5.543 126.794 121.223 0.046 0.000 2.556 222 L HA 0.411 4.751 4.340 0.000 0.000 0.243 222 L C 0.588 177.473 176.870 0.025 0.000 1.331 222 L CA -0.354 54.508 54.840 0.037 0.000 0.927 222 L CB 1.031 43.110 42.059 0.034 0.000 1.219 222 L HN 0.719 nan 8.230 nan 0.000 0.490 223 A N 0.198 123.033 122.820 0.025 0.000 2.281 223 A HA 0.208 4.528 4.320 0.000 0.000 0.271 223 A C 0.492 178.083 177.584 0.012 0.000 1.196 223 A CA 0.412 52.460 52.037 0.019 0.000 0.807 223 A CB 0.381 19.394 19.000 0.022 0.000 1.138 223 A HN 0.604 nan 8.150 nan 0.000 0.506 224 D N -2.570 117.836 120.400 0.010 0.000 2.530 224 D HA 0.161 4.801 4.640 0.000 0.000 0.253 224 D C 0.067 176.372 176.300 0.008 0.000 1.338 224 D CA 0.093 54.096 54.000 0.006 0.000 0.806 224 D CB 0.017 40.819 40.800 0.004 0.000 1.160 224 D HN 0.642 nan 8.370 nan 0.000 0.514 225 K N -0.897 119.510 120.400 0.012 0.000 2.263 225 K HA 0.654 4.974 4.320 0.000 0.000 0.249 225 K C -0.898 175.713 176.600 0.019 0.000 1.076 225 K CA -1.050 55.245 56.287 0.014 0.000 0.884 225 K CB 1.173 33.680 32.500 0.013 0.000 1.394 225 K HN -0.326 nan 8.250 nan 0.000 0.476 226 K N 0.748 121.159 120.400 0.019 0.000 2.174 226 K HA 0.356 4.676 4.320 0.000 0.000 0.275 226 K C -0.554 176.060 176.600 0.023 0.000 1.015 226 K CA -0.442 55.859 56.287 0.023 0.000 0.933 226 K CB 0.646 33.159 32.500 0.021 0.000 1.025 226 K HN 0.441 nan 8.250 nan 0.000 0.463 227 I N 2.866 123.453 120.570 0.029 0.000 2.354 227 I HA 0.114 4.284 4.170 0.000 0.000 0.286 227 I C 0.822 176.956 176.117 0.028 0.000 1.007 227 I CA -0.102 61.215 61.300 0.028 0.000 1.167 227 I CB 0.645 38.665 38.000 0.034 0.000 1.320 227 I HN 0.771 nan 8.210 nan 0.000 0.458 228 S N 4.516 120.228 115.700 0.021 0.000 2.517 228 S HA 0.123 4.593 4.470 0.000 0.000 0.228 228 S C 0.800 175.409 174.600 0.016 0.000 1.060 228 S CA -0.053 58.157 58.200 0.018 0.000 0.937 228 S CB 0.149 63.357 63.200 0.013 0.000 0.840 228 S HN 0.610 nan 8.310 nan 0.000 0.546 229 N N 1.060 119.767 118.700 0.013 0.000 2.499 229 N HA 0.271 5.011 4.740 0.000 0.000 0.281 229 N C 0.440 175.957 175.510 0.012 0.000 1.098 229 N CA -0.214 52.842 53.050 0.010 0.000 0.979 229 N CB 1.070 39.561 38.487 0.007 0.000 1.121 229 N HN 0.166 nan 8.380 nan 0.000 0.466 230 I N 3.259 123.835 120.570 0.011 0.000 2.493 230 I HA -0.109 4.061 4.170 0.000 0.000 0.254 230 I C 2.423 178.544 176.117 0.006 0.000 1.160 230 I CA 0.498 61.805 61.300 0.011 0.000 1.445 230 I CB -0.592 37.414 38.000 0.010 0.000 1.086 230 I HN 0.617 nan 8.210 nan 0.000 0.433 231 R N 1.623 122.125 120.500 0.003 0.000 2.222 231 R HA -0.359 3.981 4.340 0.000 0.000 0.235 231 R C 2.160 178.459 176.300 -0.001 0.000 1.112 231 R CA 2.790 58.890 56.100 0.000 0.000 0.897 231 R CB -0.441 29.860 30.300 0.001 0.000 0.882 231 R HN 0.319 nan 8.270 nan 0.000 0.429 232 E N -0.037 120.163 120.200 0.000 0.000 2.233 232 E HA -0.278 4.072 4.350 0.000 0.000 0.210 232 E C 1.876 178.473 176.600 -0.005 0.000 1.046 232 E CA 2.391 58.791 56.400 -0.001 0.000 0.844 232 E CB -0.314 29.387 29.700 0.003 0.000 0.741 232 E HN 0.369 nan 8.360 nan 0.000 0.465 233 M N -0.319 119.279 119.600 -0.004 0.000 2.099 233 M HA -0.016 4.464 4.480 0.000 0.000 0.262 233 M C 1.965 178.254 176.300 -0.019 0.000 1.067 233 M CA 1.186 56.480 55.300 -0.010 0.000 1.124 233 M CB -0.609 31.988 32.600 -0.005 0.000 1.353 233 M HN 0.071 nan 8.290 nan 0.000 0.410 234 L N 0.014 121.228 121.223 -0.015 0.000 2.166 234 L HA -0.328 4.012 4.340 0.000 0.000 0.228 234 L C -0.425 176.429 176.870 -0.027 0.000 1.101 234 L CA 2.040 56.869 54.840 -0.019 0.000 0.821 234 L CB -2.847 39.204 42.059 -0.013 0.000 0.908 234 L HN 0.258 nan 8.230 nan 0.000 0.447 235 P HA -0.161 nan 4.420 nan 0.000 0.210 235 P C 1.830 179.098 177.300 -0.052 0.000 1.189 235 P CA 2.520 65.599 63.100 -0.034 0.000 0.920 235 P CB -0.316 31.367 31.700 -0.028 0.000 0.782 236 V N -1.724 118.156 119.914 -0.056 0.000 2.295 236 V HA -0.191 3.929 4.120 0.000 0.000 0.246 236 V C 2.696 178.730 176.094 -0.099 0.000 1.049 236 V CA 1.728 63.977 62.300 -0.086 0.000 1.024 236 V CB -2.227 29.554 31.823 -0.070 0.000 0.648 236 V HN -0.088 nan 8.190 nan 0.000 0.447 237 L N 1.121 122.304 121.223 -0.066 0.000 2.189 237 L HA -0.180 4.160 4.340 0.000 0.000 0.214 237 L C 2.512 179.342 176.870 -0.065 0.000 1.097 237 L CA 2.538 57.343 54.840 -0.059 0.000 0.764 237 L CB -0.800 41.239 42.059 -0.034 0.000 0.900 237 L HN 0.687 nan 8.230 nan 0.000 0.436 238 E N -1.492 118.669 120.200 -0.065 0.000 2.276 238 E HA -0.039 4.311 4.350 0.000 0.000 0.193 238 E C 2.061 178.611 176.600 -0.083 0.000 0.983 238 E CA 0.620 56.985 56.400 -0.059 0.000 0.861 238 E CB 0.057 29.730 29.700 -0.044 0.000 0.817 238 E HN 0.544 nan 8.360 nan 0.000 0.485 239 A N 1.117 123.868 122.820 -0.115 0.000 1.873 239 A HA -0.122 4.198 4.320 0.000 0.000 0.215 239 A C 2.313 179.759 177.584 -0.229 0.000 1.186 239 A CA 1.584 53.526 52.037 -0.158 0.000 0.616 239 A CB -0.841 18.049 19.000 -0.184 0.000 0.823 239 A HN 0.297 nan 8.150 nan 0.000 0.442 240 V N -3.028 116.713 119.914 -0.288 0.000 3.380 240 V HA 0.251 4.371 4.120 0.000 0.000 0.268 240 V C 2.102 178.123 176.094 -0.123 0.000 1.168 240 V CA 1.293 63.391 62.300 -0.336 0.000 1.156 240 V CB -1.032 30.601 31.823 -0.318 0.000 0.785 240 V HN 0.487 nan 8.190 nan 0.000 0.487 241 A N 0.998 123.762 122.820 -0.093 0.000 1.861 241 A HA 0.048 4.368 4.320 0.000 0.000 0.212 241 A C 2.238 179.804 177.584 -0.030 0.000 1.199 241 A CA 1.364 53.374 52.037 -0.044 0.000 0.613 241 A CB -0.354 18.622 19.000 -0.040 0.000 0.846 241 A HN 0.511 nan 8.150 nan 0.000 0.446 242 K N -0.042 120.333 120.400 -0.042 0.000 2.459 242 K HA 0.199 4.519 4.320 0.000 0.000 0.193 242 K C 1.607 178.200 176.600 -0.012 0.000 1.030 242 K CA 0.558 56.831 56.287 -0.024 0.000 1.026 242 K CB -0.015 32.468 32.500 -0.029 0.000 0.809 242 K HN 0.418 nan 8.250 nan 0.000 0.504 243 A N 0.648 123.454 122.820 -0.024 0.000 2.178 243 A HA 0.161 4.481 4.320 0.000 0.000 0.211 243 A C 1.519 179.165 177.584 0.102 0.000 1.157 243 A CA 0.714 52.772 52.037 0.036 0.000 0.780 243 A CB -0.294 18.674 19.000 -0.053 0.000 0.828 243 A HN 0.351 nan 8.150 nan 0.000 0.476 244 G N -0.408 108.428 108.800 0.060 0.000 2.203 244 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 244 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 244 G C 0.163 175.121 174.900 0.097 0.000 1.012 244 G CA 1.094 46.232 45.100 0.063 0.000 0.749 244 G HN 0.624 nan 8.290 nan 0.000 0.512 245 K N -0.141 120.364 120.400 0.176 0.000 2.340 245 K HA 0.570 4.890 4.320 0.000 0.000 0.244 245 K C -2.534 174.178 176.600 0.186 0.000 0.973 245 K CA -2.258 54.153 56.287 0.205 0.000 0.828 245 K CB 2.030 34.734 32.500 0.341 0.000 1.226 245 K HN -0.037 nan 8.250 nan 0.000 0.437 246 P HA 0.172 nan 4.420 nan 0.000 0.275 246 P C -1.256 176.131 177.300 0.145 0.000 1.266 246 P CA -0.631 62.515 63.100 0.077 0.000 0.793 246 P CB 0.524 32.238 31.700 0.023 0.000 1.074 247 L N 0.784 122.051 121.223 0.074 0.000 2.472 247 L HA 0.506 4.846 4.340 0.000 0.000 0.260 247 L C -1.926 174.960 176.870 0.028 0.000 0.963 247 L CA -0.808 54.092 54.840 0.100 0.000 0.829 247 L CB 1.798 43.902 42.059 0.075 0.000 1.348 247 L HN 0.281 nan 8.230 nan 0.000 0.408 248 L N 4.916 126.170 121.223 0.053 0.000 2.342 248 L HA 0.644 4.984 4.340 0.000 0.000 0.271 248 L C -1.004 175.898 176.870 0.054 0.000 1.008 248 L CA -0.563 54.297 54.840 0.033 0.000 0.818 248 L CB 2.080 44.166 42.059 0.043 0.000 1.296 248 L HN 0.663 nan 8.230 nan 0.000 0.427 249 I N 4.550 125.154 120.570 0.057 0.000 2.646 249 I HA 0.496 4.666 4.170 0.000 0.000 0.299 249 I C -0.698 175.480 176.117 0.101 0.000 1.036 249 I CA -0.671 60.672 61.300 0.071 0.000 1.074 249 I CB 2.540 40.576 38.000 0.060 0.000 1.258 249 I HN 0.449 nan 8.210 nan 0.000 0.430 250 I N 4.547 125.170 120.570 0.088 0.000 2.563 250 I HA 0.702 4.872 4.170 0.000 0.000 0.285 250 I C -0.413 175.732 176.117 0.047 0.000 1.123 250 I CA -0.115 61.237 61.300 0.086 0.000 1.059 250 I CB 1.777 39.838 38.000 0.100 0.000 1.229 250 I HN 0.778 nan 8.210 nan 0.000 0.442 251 A N 4.558 127.401 122.820 0.040 0.000 2.493 251 A HA 0.535 4.855 4.320 0.000 0.000 0.300 251 A C 0.508 178.105 177.584 0.022 0.000 1.152 251 A CA -0.489 51.562 52.037 0.024 0.000 0.643 251 A CB 0.951 19.970 19.000 0.031 0.000 1.316 251 A HN 0.500 nan 8.150 nan 0.000 0.469 252 E N 0.451 120.663 120.200 0.020 0.000 2.072 252 E HA -0.185 4.165 4.350 0.000 0.000 0.218 252 E C 0.143 176.761 176.600 0.030 0.000 1.051 252 E CA 2.183 58.597 56.400 0.022 0.000 0.880 252 E CB 0.023 29.736 29.700 0.023 0.000 0.783 252 E HN 0.635 nan 8.360 nan 0.000 0.473 253 D N -2.527 117.895 120.400 0.037 0.000 3.010 253 D HA 0.216 4.856 4.640 0.000 0.000 0.353 253 D C -1.636 174.695 176.300 0.051 0.000 1.415 253 D CA -0.395 53.633 54.000 0.046 0.000 0.864 253 D CB 1.359 42.181 40.800 0.036 0.000 1.445 253 D HN -0.138 nan 8.370 nan 0.000 0.516 254 V N 1.594 121.541 119.914 0.055 0.000 2.577 254 V HA 0.285 4.405 4.120 0.000 0.000 0.294 254 V C -0.885 175.235 176.094 0.042 0.000 1.052 254 V CA -0.744 61.590 62.300 0.056 0.000 0.891 254 V CB 1.587 33.460 31.823 0.084 0.000 1.017 254 V HN 0.383 nan 8.190 nan 0.000 0.436 255 E N 2.376 122.594 120.200 0.030 0.000 2.354 255 E HA 0.436 4.786 4.350 0.000 0.000 0.269 255 E C 1.454 178.063 176.600 0.016 0.000 1.036 255 E CA 0.673 57.084 56.400 0.018 0.000 0.876 255 E CB 1.281 30.989 29.700 0.013 0.000 1.009 255 E HN 0.713 nan 8.360 nan 0.000 0.416 256 G N 2.691 111.493 108.800 0.003 0.000 2.663 256 G HA2 -0.465 3.495 3.960 0.000 0.000 0.222 256 G HA3 -0.465 3.495 3.960 0.000 0.000 0.222 256 G C 1.312 176.212 174.900 -0.000 0.000 1.146 256 G CA 1.526 46.621 45.100 -0.007 0.000 0.764 256 G HN 0.733 nan 8.290 nan 0.000 0.608 257 E N 0.392 120.593 120.200 0.002 0.000 2.082 257 E HA -0.260 4.090 4.350 0.000 0.000 0.215 257 E C 2.656 179.263 176.600 0.011 0.000 1.048 257 E CA 1.970 58.372 56.400 0.004 0.000 0.869 257 E CB -0.406 29.297 29.700 0.005 0.000 0.773 257 E HN 0.442 nan 8.360 nan 0.000 0.466 258 A N 0.456 123.287 122.820 0.019 0.000 1.943 258 A HA 0.055 4.375 4.320 0.000 0.000 0.213 258 A C 2.122 179.734 177.584 0.047 0.000 1.181 258 A CA 0.601 52.656 52.037 0.030 0.000 0.653 258 A CB -0.441 18.578 19.000 0.032 0.000 0.833 258 A HN 0.410 nan 8.150 nan 0.000 0.451 259 L N -0.216 121.035 121.223 0.048 0.000 1.937 259 L HA -0.095 4.245 4.340 0.000 0.000 0.213 259 L C 2.825 179.723 176.870 0.045 0.000 1.077 259 L CA 1.675 56.556 54.840 0.068 0.000 0.758 259 L CB -0.580 41.506 42.059 0.045 0.000 0.888 259 L HN 0.357 nan 8.230 nan 0.000 0.433 260 A N -0.286 122.531 122.820 -0.005 0.000 1.954 260 A HA -0.363 3.957 4.320 0.000 0.000 0.222 260 A C 2.296 179.870 177.584 -0.016 0.000 1.199 260 A CA 3.174 55.186 52.037 -0.042 0.000 0.657 260 A CB -1.652 17.316 19.000 -0.053 0.000 0.823 260 A HN 0.757 nan 8.150 nan 0.000 0.463 261 T N -1.447 113.113 114.554 0.010 0.000 2.684 261 T HA -0.143 4.207 4.350 0.000 0.000 0.267 261 T C 1.839 176.566 174.700 0.046 0.000 1.036 261 T CA 1.527 63.638 62.100 0.019 0.000 1.148 261 T CB -0.712 68.168 68.868 0.019 0.000 0.863 261 T HN 0.345 nan 8.240 nan 0.000 0.436 262 L N 0.868 122.141 121.223 0.083 0.000 1.989 262 L HA -0.106 4.234 4.340 0.000 0.000 0.211 262 L C 3.017 180.007 176.870 0.200 0.000 1.071 262 L CA 1.218 56.135 54.840 0.128 0.000 0.749 262 L CB -0.990 41.173 42.059 0.173 0.000 0.890 262 L HN 0.168 nan 8.230 nan 0.000 0.431 263 V N -0.186 119.870 119.914 0.236 0.000 2.236 263 V HA -0.365 3.755 4.120 0.000 0.000 0.255 263 V C 2.417 178.585 176.094 0.123 0.000 1.068 263 V CA 2.306 64.722 62.300 0.192 0.000 1.044 263 V CB -0.711 31.051 31.823 -0.102 0.000 0.653 263 V HN 0.250 nan 8.190 nan 0.000 0.448 264 V N 0.450 120.388 119.914 0.040 0.000 2.270 264 V HA -0.266 3.854 4.120 0.000 0.000 0.245 264 V C 2.420 178.547 176.094 0.055 0.000 1.043 264 V CA 2.177 64.496 62.300 0.031 0.000 1.014 264 V CB -1.102 30.721 31.823 0.001 0.000 0.645 264 V HN 0.693 nan 8.190 nan 0.000 0.447 265 N N 0.847 119.579 118.700 0.053 0.000 2.187 265 N HA -0.261 4.479 4.740 0.000 0.000 0.194 265 N C 1.798 177.336 175.510 0.047 0.000 1.002 265 N CA 2.726 55.801 53.050 0.043 0.000 0.882 265 N CB -0.061 38.449 38.487 0.039 0.000 1.003 265 N HN 0.751 nan 8.380 nan 0.000 0.443 266 T N -1.664 112.937 114.554 0.078 0.000 2.988 266 T HA 0.079 4.429 4.350 0.000 0.000 0.240 266 T C 1.414 176.167 174.700 0.088 0.000 1.014 266 T CA 0.229 62.373 62.100 0.072 0.000 1.155 266 T CB -0.505 68.410 68.868 0.079 0.000 0.872 266 T HN 0.283 nan 8.240 nan 0.000 0.440 267 M N 1.883 121.560 119.600 0.129 0.000 2.921 267 M HA 0.564 5.044 4.480 0.000 0.000 0.319 267 M C 0.543 176.891 176.300 0.079 0.000 1.710 267 M CA 0.549 55.923 55.300 0.124 0.000 1.471 267 M CB -1.154 31.556 32.600 0.184 0.000 1.832 267 M HN 0.537 nan 8.290 nan 0.000 0.467 268 R N 1.063 121.597 120.500 0.057 0.000 3.125 268 R HA 0.082 4.422 4.340 0.000 0.000 0.258 268 R C -0.322 175.999 176.300 0.034 0.000 0.968 268 R CA 0.845 56.969 56.100 0.039 0.000 0.656 268 R CB -3.059 27.264 30.300 0.039 0.000 1.251 268 R HN 1.656 nan 8.270 nan 0.000 0.428 269 G N -1.071 107.748 108.800 0.031 0.000 2.690 269 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 269 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 269 G C 0.928 175.837 174.900 0.016 0.000 1.403 269 G CA -0.276 44.838 45.100 0.024 0.000 0.864 269 G HN 0.506 nan 8.290 nan 0.000 0.480 270 I N -0.251 120.325 120.570 0.010 0.000 2.126 270 I HA -0.144 4.026 4.170 0.000 0.000 0.200 270 I C 1.076 177.195 176.117 0.003 0.000 1.014 270 I CA 0.948 62.252 61.300 0.005 0.000 1.339 270 I CB -0.415 37.587 38.000 0.002 0.000 1.086 270 I HN 0.050 nan 8.210 nan 0.000 0.393 271 V N 2.430 122.343 119.914 -0.002 0.000 2.450 271 V HA -0.014 4.106 4.120 0.000 0.000 0.281 271 V C 0.220 176.308 176.094 -0.011 0.000 1.019 271 V CA 0.113 62.409 62.300 -0.007 0.000 1.062 271 V CB 0.149 31.963 31.823 -0.015 0.000 0.979 271 V HN 0.266 nan 8.190 nan 0.000 0.477 272 K N 4.944 125.335 120.400 -0.014 0.000 2.293 272 K HA 0.663 4.983 4.320 0.000 0.000 0.267 272 K C -0.613 175.947 176.600 -0.067 0.000 1.010 272 K CA -0.423 55.846 56.287 -0.030 0.000 0.875 272 K CB 1.361 33.853 32.500 -0.013 0.000 1.106 272 K HN 0.665 nan 8.250 nan 0.000 0.450 273 V N -0.321 119.512 119.914 -0.135 0.000 3.112 273 V HA 0.990 5.110 4.120 0.000 0.000 0.310 273 V C -1.394 174.397 176.094 -0.505 0.000 1.364 273 V CA -0.828 61.348 62.300 -0.207 0.000 1.058 273 V CB 1.448 33.196 31.823 -0.126 0.000 1.079 273 V HN 0.782 nan 8.190 nan 0.000 0.463 274 A N -0.497 122.009 122.820 -0.523 0.000 2.599 274 A HA 1.107 5.427 4.320 0.000 0.000 0.290 274 A C -0.594 176.817 177.584 -0.289 0.000 1.101 274 A CA -0.325 51.145 52.037 -0.945 0.000 0.674 274 A CB 1.147 19.556 19.000 -0.985 0.000 1.277 274 A HN 2.793 nan 8.150 nan 0.000 0.419 275 A N -0.705 122.113 122.820 -0.004 0.000 2.594 275 A HA 0.878 5.198 4.320 0.000 0.000 0.295 275 A C -0.827 176.922 177.584 0.275 0.000 1.071 275 A CA 0.021 52.153 52.037 0.157 0.000 0.685 275 A CB 1.196 20.281 19.000 0.142 0.000 1.285 275 A HN 2.392 nan 8.150 nan 0.000 0.405 276 V N -1.314 118.731 119.914 0.219 0.000 3.049 276 V HA 0.670 4.790 4.120 0.000 0.000 0.309 276 V C -0.414 175.785 176.094 0.175 0.000 1.148 276 V CA -1.268 61.167 62.300 0.225 0.000 0.990 276 V CB 1.386 33.367 31.823 0.264 0.000 1.039 276 V HN 0.948 nan 8.190 nan 0.000 0.430 277 K N 1.689 122.170 120.400 0.135 0.000 2.344 277 K HA 0.579 4.899 4.320 0.000 0.000 0.260 277 K C 0.383 176.987 176.600 0.006 0.000 0.988 277 K CA 0.523 56.852 56.287 0.070 0.000 0.909 277 K CB 0.570 33.101 32.500 0.051 0.000 0.968 277 K HN 1.139 nan 8.250 nan 0.000 0.505 278 A N 3.016 125.800 122.820 -0.061 0.000 2.316 278 A HA 0.352 4.672 4.320 0.000 0.000 0.284 278 A C -2.109 175.321 177.584 -0.257 0.000 1.115 278 A CA -1.480 50.437 52.037 -0.201 0.000 0.812 278 A CB -0.009 18.917 19.000 -0.122 0.000 1.064 278 A HN 0.498 nan 8.150 nan 0.000 0.489 279 P HA 0.366 nan 4.420 nan 0.000 0.272 279 P C 0.549 177.773 177.300 -0.127 0.000 1.240 279 P CA 1.193 64.090 63.100 -0.339 0.000 0.791 279 P CB 0.451 31.823 31.700 -0.547 0.000 0.978 280 G N 0.856 109.659 108.800 0.005 0.000 2.901 280 G HA2 -0.067 3.893 3.960 0.000 0.000 0.654 280 G HA3 -0.067 3.893 3.960 0.000 0.000 0.654 280 G C -0.820 174.181 174.900 0.169 0.000 1.550 280 G CA -0.222 44.917 45.100 0.065 0.000 0.978 280 G HN 0.656 nan 8.290 nan 0.000 0.566 281 F N -0.298 119.635 119.950 -0.028 0.000 2.565 281 F HA 0.835 5.362 4.527 0.000 0.000 0.313 281 F C 0.942 176.737 175.800 -0.008 0.000 1.091 281 F CA -0.305 57.685 58.000 -0.017 0.000 0.915 281 F CB 1.241 40.239 39.000 -0.003 0.000 1.208 281 F HN 2.316 nan 8.300 nan 0.000 0.453 282 G N 2.309 111.149 108.800 0.066 0.000 2.527 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.268 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.268 282 G C 0.495 175.354 174.900 -0.068 0.000 1.175 282 G CA 0.425 45.523 45.100 -0.003 0.000 0.962 282 G HN 0.762 nan 8.290 nan 0.000 0.560 283 D N 0.398 120.745 120.400 -0.088 0.000 2.172 283 D HA -0.135 4.505 4.640 0.000 0.000 0.196 283 D C 2.434 178.666 176.300 -0.114 0.000 0.999 283 D CA 1.698 55.647 54.000 -0.085 0.000 0.856 283 D CB -0.135 40.617 40.800 -0.081 0.000 0.934 283 D HN 0.320 nan 8.370 nan 0.000 0.453 284 R N 1.066 121.457 120.500 -0.183 0.000 2.103 284 R HA -0.154 4.186 4.340 0.000 0.000 0.234 284 R C 2.379 178.602 176.300 -0.129 0.000 1.132 284 R CA 1.859 57.844 56.100 -0.192 0.000 0.925 284 R CB -0.517 29.601 30.300 -0.303 0.000 0.842 284 R HN 0.317 nan 8.270 nan 0.000 0.430 285 R N 0.807 121.243 120.500 -0.108 0.000 2.153 285 R HA -0.212 4.128 4.340 0.000 0.000 0.252 285 R C 1.635 177.894 176.300 -0.068 0.000 1.158 285 R CA 1.675 57.729 56.100 -0.078 0.000 0.975 285 R CB -0.520 29.754 30.300 -0.043 0.000 0.871 285 R HN 0.034 nan 8.270 nan 0.000 0.450 286 K N 1.043 121.408 120.400 -0.058 0.000 1.998 286 K HA -0.232 4.088 4.320 0.000 0.000 0.228 286 K C 2.307 178.880 176.600 -0.045 0.000 1.053 286 K CA 2.190 58.450 56.287 -0.045 0.000 0.988 286 K CB -0.950 31.524 32.500 -0.042 0.000 0.735 286 K HN 0.413 nan 8.250 nan 0.000 0.448 287 A N 1.743 124.532 122.820 -0.052 0.000 1.858 287 A HA -0.182 4.138 4.320 0.000 0.000 0.216 287 A C 2.289 179.845 177.584 -0.047 0.000 1.190 287 A CA 2.037 54.046 52.037 -0.046 0.000 0.617 287 A CB -0.454 18.515 19.000 -0.052 0.000 0.827 287 A HN 0.251 nan 8.150 nan 0.000 0.443 288 M N -1.258 118.303 119.600 -0.064 0.000 3.092 288 M HA -0.295 4.185 4.480 0.000 0.000 0.270 288 M C 2.218 178.482 176.300 -0.061 0.000 1.042 288 M CA 2.297 57.553 55.300 -0.073 0.000 1.052 288 M CB -1.542 30.994 32.600 -0.106 0.000 1.250 288 M HN 0.478 nan 8.290 nan 0.000 0.529 289 L N 0.505 121.688 121.223 -0.067 0.000 2.013 289 L HA -0.252 4.088 4.340 0.000 0.000 0.212 289 L C 2.596 179.456 176.870 -0.015 0.000 1.073 289 L CA 2.323 57.136 54.840 -0.045 0.000 0.753 289 L CB -0.994 41.041 42.059 -0.039 0.000 0.890 289 L HN 0.416 nan 8.230 nan 0.000 0.432 290 Q N 0.019 119.809 119.800 -0.017 0.000 2.062 290 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 290 Q C 1.777 177.777 176.000 -0.000 0.000 0.996 290 Q CA 2.539 58.338 55.803 -0.007 0.000 0.859 290 Q CB -0.659 28.072 28.738 -0.013 0.000 0.920 290 Q HN 0.649 nan 8.270 nan 0.000 0.415 291 D N -0.164 120.233 120.400 -0.005 0.000 2.154 291 D HA -0.217 4.423 4.640 0.000 0.000 0.190 291 D C 1.858 178.171 176.300 0.021 0.000 1.003 291 D CA 2.022 56.025 54.000 0.005 0.000 0.849 291 D CB -0.348 40.454 40.800 0.003 0.000 0.942 291 D HN 0.389 nan 8.370 nan 0.000 0.446 292 I N 0.798 121.387 120.570 0.032 0.000 2.127 292 I HA -0.333 3.837 4.170 0.000 0.000 0.241 292 I C 2.492 178.635 176.117 0.043 0.000 1.075 292 I CA 1.177 62.511 61.300 0.057 0.000 1.334 292 I CB -0.462 37.588 38.000 0.084 0.000 1.040 292 I HN 0.003 nan 8.210 nan 0.000 0.405 293 A N 0.838 123.678 122.820 0.032 0.000 1.870 293 A HA -0.317 4.003 4.320 0.000 0.000 0.219 293 A C 2.378 179.976 177.584 0.024 0.000 1.224 293 A CA 3.119 55.173 52.037 0.028 0.000 0.650 293 A CB -1.455 17.557 19.000 0.020 0.000 0.836 293 A HN 0.439 nan 8.150 nan 0.000 0.454 294 T N 0.042 114.607 114.554 0.017 0.000 2.592 294 T HA -0.265 4.085 4.350 0.000 0.000 0.267 294 T C 1.836 176.545 174.700 0.014 0.000 1.060 294 T CA 1.920 64.028 62.100 0.013 0.000 1.167 294 T CB -0.647 68.227 68.868 0.009 0.000 0.863 294 T HN 0.419 nan 8.240 nan 0.000 0.431 295 L N 1.590 122.824 121.223 0.018 0.000 2.042 295 L HA -0.119 4.221 4.340 0.000 0.000 0.210 295 L C 2.598 179.476 176.870 0.014 0.000 1.076 295 L CA 2.581 57.431 54.840 0.016 0.000 0.749 295 L CB -1.323 40.751 42.059 0.024 0.000 0.893 295 L HN 0.529 nan 8.230 nan 0.000 0.432 296 T N -3.650 110.917 114.554 0.021 0.000 3.088 296 T HA 0.233 4.583 4.350 0.000 0.000 0.259 296 T C 1.438 176.148 174.700 0.016 0.000 1.122 296 T CA 0.410 62.521 62.100 0.018 0.000 1.095 296 T CB -0.575 68.312 68.868 0.032 0.000 0.930 296 T HN 0.791 nan 8.240 nan 0.000 0.508 297 G N 0.649 109.459 108.800 0.017 0.000 2.221 297 G HA2 0.015 3.975 3.960 0.000 0.000 0.265 297 G HA3 0.015 3.975 3.960 0.000 0.000 0.265 297 G C 0.296 175.212 174.900 0.027 0.000 1.041 297 G CA -0.102 45.009 45.100 0.017 0.000 0.807 297 G HN 1.051 nan 8.290 nan 0.000 0.502 298 G N -1.591 107.228 108.800 0.032 0.000 2.552 298 G HA2 0.733 4.693 3.960 0.000 0.000 0.324 298 G HA3 0.733 4.693 3.960 0.000 0.000 0.324 298 G C -0.271 174.648 174.900 0.032 0.000 1.217 298 G CA 0.147 45.271 45.100 0.041 0.000 0.989 298 G HN 0.514 nan 8.290 nan 0.000 0.490 299 T N 0.267 114.841 114.554 0.032 0.000 2.829 299 T HA 0.446 4.796 4.350 0.000 0.000 0.282 299 T C 0.279 174.992 174.700 0.021 0.000 0.990 299 T CA -0.286 61.828 62.100 0.023 0.000 1.028 299 T CB 1.392 70.272 68.868 0.020 0.000 0.951 299 T HN 0.769 nan 8.240 nan 0.000 0.460 300 V N 1.723 121.646 119.914 0.015 0.000 2.385 300 V HA 0.507 4.627 4.120 0.000 0.000 0.269 300 V C -0.205 175.895 176.094 0.009 0.000 1.043 300 V CA -0.928 61.380 62.300 0.012 0.000 0.906 300 V CB -0.171 31.656 31.823 0.007 0.000 0.995 300 V HN 0.647 nan 8.190 nan 0.000 0.467 301 I N 4.905 125.482 120.570 0.010 0.000 2.311 301 I HA 0.248 4.418 4.170 0.000 0.000 0.297 301 I C 0.821 176.941 176.117 0.006 0.000 1.131 301 I CA 0.935 62.240 61.300 0.008 0.000 1.289 301 I CB 0.179 38.184 38.000 0.009 0.000 1.446 301 I HN 0.681 nan 8.210 nan 0.000 0.524 302 S N 5.745 121.447 115.700 0.004 0.000 2.429 302 S HA 0.278 4.748 4.470 0.000 0.000 0.302 302 S C 1.055 175.657 174.600 0.003 0.000 1.115 302 S CA -0.716 57.486 58.200 0.002 0.000 1.095 302 S CB 1.384 64.585 63.200 0.000 0.000 0.987 302 S HN 0.464 nan 8.310 nan 0.000 0.474 303 E N 2.264 122.466 120.200 0.003 0.000 2.268 303 E HA -0.116 4.234 4.350 0.000 0.000 0.195 303 E C 0.516 177.118 176.600 0.002 0.000 0.995 303 E CA 0.784 57.187 56.400 0.003 0.000 0.836 303 E CB 0.003 29.706 29.700 0.005 0.000 0.763 303 E HN 0.719 nan 8.360 nan 0.000 0.491 304 E N 0.155 120.356 120.200 0.002 0.000 2.382 304 E HA 0.053 4.403 4.350 0.000 0.000 0.190 304 E C 0.991 177.591 176.600 0.000 0.000 1.125 304 E CA 0.059 56.460 56.400 0.001 0.000 0.929 304 E CB 0.042 29.742 29.700 -0.000 0.000 1.053 304 E HN 0.264 nan 8.360 nan 0.000 0.475 305 I N -2.103 118.467 120.570 0.001 0.000 4.765 305 I HA 0.159 4.329 4.170 0.000 0.000 0.349 305 I C 1.331 177.448 176.117 0.001 0.000 1.278 305 I CA 0.046 61.346 61.300 0.001 0.000 1.331 305 I CB 1.147 39.148 38.000 0.001 0.000 1.570 305 I HN 0.236 nan 8.210 nan 0.000 0.538 306 G N 2.020 110.821 108.800 0.001 0.000 2.284 306 G HA2 -0.302 3.658 3.960 0.000 0.000 0.247 306 G HA3 -0.302 3.658 3.960 0.000 0.000 0.247 306 G C 0.483 175.384 174.900 0.001 0.000 1.012 306 G CA 0.040 45.140 45.100 0.001 0.000 0.618 306 G HN 0.259 nan 8.290 nan 0.000 0.521 307 M N 1.224 120.825 119.600 0.002 0.000 2.261 307 M HA 0.344 4.824 4.480 0.000 0.000 0.350 307 M C 0.550 176.852 176.300 0.002 0.000 1.343 307 M CA 1.005 56.306 55.300 0.002 0.000 1.003 307 M CB 0.457 33.059 32.600 0.003 0.000 1.848 307 M HN 0.416 nan 8.290 nan 0.000 0.456 308 E N 2.211 122.411 120.200 0.001 0.000 2.355 308 E HA 0.370 4.720 4.350 0.000 0.000 0.261 308 E C 0.141 176.741 176.600 0.001 0.000 0.943 308 E CA -0.679 55.721 56.400 0.002 0.000 0.806 308 E CB 1.486 31.187 29.700 0.001 0.000 1.286 308 E HN 0.733 nan 8.360 nan 0.000 0.424 309 L N 0.819 122.043 121.223 0.001 0.000 2.044 309 L HA -0.081 4.259 4.340 0.000 0.000 0.205 309 L C 2.146 179.013 176.870 -0.005 0.000 1.075 309 L CA 1.080 55.920 54.840 -0.001 0.000 0.747 309 L CB -0.423 41.637 42.059 0.002 0.000 0.903 309 L HN 0.623 nan 8.230 nan 0.000 0.435 310 E N 0.573 120.770 120.200 -0.005 0.000 2.219 310 E HA -0.195 4.155 4.350 0.000 0.000 0.198 310 E C 0.441 177.035 176.600 -0.009 0.000 0.998 310 E CA 0.999 57.394 56.400 -0.008 0.000 0.818 310 E CB -0.038 29.658 29.700 -0.006 0.000 0.741 310 E HN 0.220 nan 8.360 nan 0.000 0.477 311 K N 0.721 121.118 120.400 -0.006 0.000 2.502 311 K HA 0.347 4.667 4.320 0.000 0.000 0.244 311 K C -1.021 175.575 176.600 -0.006 0.000 1.249 311 K CA -0.060 56.223 56.287 -0.006 0.000 1.193 311 K CB 1.103 33.601 32.500 -0.003 0.000 1.674 311 K HN 0.062 nan 8.250 nan 0.000 0.302 312 A N 0.347 123.160 122.820 -0.011 0.000 2.547 312 A HA 0.613 4.933 4.320 0.000 0.000 0.298 312 A C -0.723 176.847 177.584 -0.023 0.000 1.062 312 A CA -0.750 51.280 52.037 -0.012 0.000 0.748 312 A CB 1.165 20.160 19.000 -0.009 0.000 1.288 312 A HN 0.246 nan 8.150 nan 0.000 0.396 313 T N 2.070 116.612 114.554 -0.021 0.000 2.916 313 T HA 0.469 4.819 4.350 0.000 0.000 0.292 313 T C 1.247 175.929 174.700 -0.030 0.000 1.055 313 T CA -0.572 61.508 62.100 -0.033 0.000 1.009 313 T CB 1.097 69.951 68.868 -0.024 0.000 1.118 313 T HN 0.499 nan 8.240 nan 0.000 0.497 314 L N 1.287 122.475 121.223 -0.059 0.000 2.085 314 L HA -0.240 4.100 4.340 0.000 0.000 0.218 314 L C 2.559 179.457 176.870 0.047 0.000 1.080 314 L CA 1.987 56.803 54.840 -0.040 0.000 0.776 314 L CB -1.180 40.834 42.059 -0.075 0.000 0.891 314 L HN 0.878 nan 8.230 nan 0.000 0.437 315 E N -0.975 119.244 120.200 0.033 0.000 2.448 315 E HA -0.246 4.104 4.350 0.000 0.000 0.203 315 E C 0.770 177.395 176.600 0.041 0.000 1.046 315 E CA 1.483 57.908 56.400 0.041 0.000 0.871 315 E CB -0.401 29.313 29.700 0.024 0.000 0.790 315 E HN 0.621 nan 8.360 nan 0.000 0.545 316 D N 0.063 120.486 120.400 0.037 0.000 2.417 316 D HA 0.100 4.740 4.640 0.000 0.000 0.207 316 D C 0.117 176.449 176.300 0.054 0.000 1.075 316 D CA -0.059 53.962 54.000 0.035 0.000 0.851 316 D CB 0.376 41.187 40.800 0.020 0.000 0.976 316 D HN 0.116 nan 8.370 nan 0.000 0.505 317 L N 0.959 122.232 121.223 0.083 0.000 2.418 317 L HA 0.399 4.739 4.340 0.000 0.000 0.265 317 L C 1.357 178.303 176.870 0.127 0.000 1.143 317 L CA -0.100 54.816 54.840 0.126 0.000 0.809 317 L CB 0.943 43.130 42.059 0.214 0.000 1.124 317 L HN -0.165 nan 8.230 nan 0.000 0.456 318 G N 0.414 109.278 108.800 0.107 0.000 2.557 318 G HA2 0.682 4.642 3.960 0.000 0.000 0.302 318 G HA3 0.682 4.642 3.960 0.000 0.000 0.302 318 G C -1.128 173.798 174.900 0.045 0.000 1.311 318 G CA -0.348 44.792 45.100 0.066 0.000 1.030 318 G HN 0.506 nan 8.290 nan 0.000 0.509 319 Q N -1.661 118.134 119.800 -0.008 0.000 2.386 319 Q HA 0.555 4.895 4.340 0.000 0.000 0.274 319 Q C -1.319 174.641 176.000 -0.067 0.000 1.011 319 Q CA -0.754 55.001 55.803 -0.079 0.000 0.867 319 Q CB 2.541 31.185 28.738 -0.156 0.000 1.409 319 Q HN 0.877 nan 8.270 nan 0.000 0.395 320 A N 1.283 124.054 122.820 -0.081 0.000 2.486 320 A HA 0.420 4.740 4.320 0.000 0.000 0.300 320 A C -0.185 177.352 177.584 -0.079 0.000 1.048 320 A CA -0.659 51.341 52.037 -0.062 0.000 0.696 320 A CB 1.298 20.275 19.000 -0.038 0.000 1.278 320 A HN 0.756 nan 8.150 nan 0.000 0.405 321 K N 0.166 120.525 120.400 -0.068 0.000 2.281 321 K HA -0.070 4.250 4.320 0.000 0.000 0.203 321 K C 0.669 177.233 176.600 -0.059 0.000 1.046 321 K CA 1.305 57.551 56.287 -0.068 0.000 0.938 321 K CB 0.026 32.494 32.500 -0.054 0.000 0.737 321 K HN 0.614 nan 8.250 nan 0.000 0.458 322 R N -1.273 119.197 120.500 -0.051 0.000 2.766 322 R HA 0.523 4.863 4.340 0.000 0.000 0.270 322 R C -1.902 174.373 176.300 -0.040 0.000 1.035 322 R CA -0.792 55.282 56.100 -0.043 0.000 0.911 322 R CB 2.673 32.951 30.300 -0.036 0.000 1.243 322 R HN -0.105 nan 8.270 nan 0.000 0.460 323 V N 1.012 120.905 119.914 -0.036 0.000 2.915 323 V HA 0.479 4.599 4.120 0.000 0.000 0.273 323 V C -1.923 174.153 176.094 -0.029 0.000 1.538 323 V CA -0.578 61.698 62.300 -0.040 0.000 0.946 323 V CB 1.918 33.720 31.823 -0.034 0.000 1.183 323 V HN 0.618 nan 8.190 nan 0.000 0.446 324 V N 4.739 124.632 119.914 -0.035 0.000 2.789 324 V HA 0.914 5.034 4.120 0.000 0.000 0.311 324 V C -1.067 175.024 176.094 -0.006 0.000 1.073 324 V CA -0.672 61.622 62.300 -0.010 0.000 0.921 324 V CB 1.859 33.678 31.823 -0.007 0.000 1.009 324 V HN 0.830 nan 8.190 nan 0.000 0.426 325 I N 4.661 125.263 120.570 0.054 0.000 2.689 325 I HA 0.641 4.811 4.170 0.000 0.000 0.299 325 I C -0.133 176.088 176.117 0.173 0.000 1.059 325 I CA -0.304 61.053 61.300 0.096 0.000 1.055 325 I CB 2.196 40.305 38.000 0.181 0.000 1.243 325 I HN 1.013 nan 8.210 nan 0.000 0.425 326 N N 4.018 122.793 118.700 0.125 0.000 2.701 326 N HA 0.321 5.061 4.740 0.000 0.000 0.290 326 N C 0.615 176.109 175.510 -0.026 0.000 1.338 326 N CA -0.776 52.366 53.050 0.154 0.000 0.799 326 N CB 1.310 39.839 38.487 0.071 0.000 1.491 326 N HN 0.560 nan 8.380 nan 0.000 0.540 327 K N -0.382 120.017 120.400 -0.003 0.000 2.137 327 K HA -0.259 4.061 4.320 0.000 0.000 0.216 327 K C -0.457 175.850 176.600 -0.488 0.000 1.052 327 K CA 2.929 59.034 56.287 -0.304 0.000 0.939 327 K CB -0.353 32.116 32.500 -0.051 0.000 0.724 327 K HN 0.812 nan 8.250 nan 0.000 0.465 328 D N -1.625 118.638 120.400 -0.228 0.000 2.914 328 D HA 0.144 4.784 4.640 0.000 0.000 0.349 328 D C -1.072 175.194 176.300 -0.058 0.000 1.540 328 D CA -0.433 53.475 54.000 -0.153 0.000 0.778 328 D CB 0.622 41.367 40.800 -0.091 0.000 1.213 328 D HN -0.023 nan 8.370 nan 0.000 0.451 329 T N -0.201 114.319 114.554 -0.058 0.000 3.295 329 T HA 0.452 4.802 4.350 0.000 0.000 0.331 329 T C -0.832 173.812 174.700 -0.095 0.000 1.142 329 T CA -0.407 61.670 62.100 -0.039 0.000 1.078 329 T CB 2.025 70.879 68.868 -0.025 0.000 1.150 329 T HN -0.072 nan 8.240 nan 0.000 0.465 330 T N 2.254 116.669 114.554 -0.233 0.000 2.895 330 T HA 0.799 5.149 4.350 0.000 0.000 0.283 330 T C -0.271 174.108 174.700 -0.535 0.000 1.014 330 T CA -0.620 61.243 62.100 -0.394 0.000 1.037 330 T CB 1.687 70.213 68.868 -0.569 0.000 1.006 330 T HN 0.680 nan 8.240 nan 0.000 0.468 331 T N 2.428 116.773 114.554 -0.347 0.000 3.395 331 T HA 0.538 4.888 4.350 0.000 0.000 0.330 331 T C -0.943 173.659 174.700 -0.163 0.000 1.076 331 T CA -0.855 61.087 62.100 -0.263 0.000 1.070 331 T CB 0.125 68.898 68.868 -0.159 0.000 1.119 331 T HN 0.631 nan 8.240 nan 0.000 0.462 332 I N 2.752 123.241 120.570 -0.135 0.000 2.607 332 I HA 0.771 4.941 4.170 0.000 0.000 0.305 332 I C -0.950 175.137 176.117 -0.051 0.000 0.995 332 I CA -1.353 59.904 61.300 -0.071 0.000 1.148 332 I CB 1.764 39.741 38.000 -0.039 0.000 1.323 332 I HN 0.559 nan 8.210 nan 0.000 0.461 333 I N 3.264 123.810 120.570 -0.041 0.000 2.447 333 I HA 0.314 4.484 4.170 0.000 0.000 0.287 333 I C -1.100 174.998 176.117 -0.032 0.000 1.023 333 I CA -0.375 60.904 61.300 -0.035 0.000 1.083 333 I CB 1.575 39.553 38.000 -0.036 0.000 1.245 333 I HN 0.729 nan 8.210 nan 0.000 0.434 334 D N 5.024 125.408 120.400 -0.027 0.000 4.161 334 D HA -0.108 4.532 4.640 0.000 0.000 0.246 334 D C -0.069 176.215 176.300 -0.026 0.000 1.064 334 D CA 0.848 54.832 54.000 -0.026 0.000 1.187 334 D CB -0.155 40.627 40.800 -0.030 0.000 0.871 334 D HN 0.823 nan 8.370 nan 0.000 0.413 335 G N 1.408 110.197 108.800 -0.017 0.000 2.390 335 G HA2 0.427 4.387 3.960 0.000 0.000 0.270 335 G HA3 0.427 4.387 3.960 0.000 0.000 0.270 335 G C 1.391 176.281 174.900 -0.016 0.000 1.211 335 G CA -0.345 44.747 45.100 -0.014 0.000 0.842 335 G HN 0.394 nan 8.290 nan 0.000 0.519 336 V N 2.661 122.562 119.914 -0.021 0.000 3.444 336 V HA 0.030 4.150 4.120 0.000 0.000 0.271 336 V C 2.050 178.138 176.094 -0.010 0.000 1.188 336 V CA 0.667 62.954 62.300 -0.021 0.000 1.168 336 V CB -1.123 30.681 31.823 -0.031 0.000 0.810 336 V HN 0.773 nan 8.190 nan 0.000 0.500 337 G N 1.214 110.012 108.800 -0.004 0.000 2.272 337 G HA2 0.073 4.033 3.960 0.000 0.000 0.247 337 G HA3 0.073 4.033 3.960 0.000 0.000 0.247 337 G C 0.064 174.963 174.900 -0.001 0.000 1.272 337 G CA -0.276 44.824 45.100 0.001 0.000 0.921 337 G HN 0.321 nan 8.290 nan 0.000 0.495 338 E N 2.297 122.497 120.200 0.000 0.000 2.558 338 E HA -0.054 4.296 4.350 0.000 0.000 0.255 338 E C 1.289 177.889 176.600 -0.001 0.000 0.968 338 E CA -0.041 56.359 56.400 -0.001 0.000 0.939 338 E CB 0.738 30.438 29.700 0.000 0.000 0.921 338 E HN 0.561 nan 8.360 nan 0.000 0.477 339 E N 2.716 122.914 120.200 -0.003 0.000 2.097 339 E HA -0.250 4.100 4.350 0.000 0.000 0.196 339 E C 1.790 178.389 176.600 -0.002 0.000 1.000 339 E CA 1.549 57.948 56.400 -0.003 0.000 0.804 339 E CB -0.258 29.439 29.700 -0.004 0.000 0.740 339 E HN 0.617 nan 8.360 nan 0.000 0.454 340 A N 1.716 124.535 122.820 -0.002 0.000 1.884 340 A HA -0.246 4.074 4.320 0.000 0.000 0.219 340 A C 2.458 180.041 177.584 -0.001 0.000 1.197 340 A CA 2.887 54.923 52.037 -0.001 0.000 0.637 340 A CB -0.890 18.109 19.000 -0.001 0.000 0.827 340 A HN 0.318 nan 8.150 nan 0.000 0.450 341 A N -0.056 122.764 122.820 -0.000 0.000 1.834 341 A HA -0.110 4.210 4.320 0.000 0.000 0.216 341 A C 2.133 179.717 177.584 0.000 0.000 1.203 341 A CA 1.642 53.679 52.037 0.001 0.000 0.621 341 A CB -0.881 18.121 19.000 0.002 0.000 0.841 341 A HN 0.526 nan 8.150 nan 0.000 0.446 342 I N -0.371 120.200 120.570 0.001 0.000 2.053 342 I HA -0.384 3.786 4.170 0.000 0.000 0.236 342 I C 2.798 178.915 176.117 -0.001 0.000 1.038 342 I CA 1.871 63.171 61.300 0.001 0.000 1.304 342 I CB -0.730 37.271 38.000 0.001 0.000 1.023 342 I HN 0.383 nan 8.210 nan 0.000 0.395 343 Q N 0.800 120.600 119.800 -0.001 0.000 2.152 343 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 343 Q C 2.300 178.298 176.000 -0.003 0.000 0.985 343 Q CA 2.002 57.804 55.803 -0.002 0.000 0.863 343 Q CB -1.121 27.615 28.738 -0.003 0.000 0.904 343 Q HN 0.713 nan 8.270 nan 0.000 0.422 344 G N 0.971 109.769 108.800 -0.002 0.000 2.433 344 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 344 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 344 G C 1.615 176.513 174.900 -0.004 0.000 1.186 344 G CA 1.000 46.098 45.100 -0.003 0.000 0.779 344 G HN 0.303 nan 8.290 nan 0.000 0.543 345 R N 0.291 120.790 120.500 -0.003 0.000 2.119 345 R HA -0.110 4.230 4.340 0.000 0.000 0.246 345 R C 2.610 178.907 176.300 -0.006 0.000 1.146 345 R CA 1.750 57.848 56.100 -0.004 0.000 0.962 345 R CB -0.951 29.347 30.300 -0.003 0.000 0.863 345 R HN 0.253 nan 8.270 nan 0.000 0.442 346 V N 0.662 120.572 119.914 -0.005 0.000 2.231 346 V HA -0.320 3.800 4.120 0.000 0.000 0.248 346 V C 2.406 178.495 176.094 -0.008 0.000 1.054 346 V CA 2.180 64.476 62.300 -0.006 0.000 1.015 346 V CB -1.277 30.543 31.823 -0.005 0.000 0.638 346 V HN 0.591 nan 8.190 nan 0.000 0.444 347 A N -0.636 122.180 122.820 -0.006 0.000 1.896 347 A HA -0.384 3.936 4.320 0.000 0.000 0.220 347 A C 2.149 179.728 177.584 -0.008 0.000 1.206 347 A CA 2.630 54.663 52.037 -0.007 0.000 0.647 347 A CB -0.696 18.300 19.000 -0.005 0.000 0.828 347 A HN 0.698 nan 8.150 nan 0.000 0.455 348 Q N -0.542 119.253 119.800 -0.009 0.000 1.967 348 Q HA -0.217 4.123 4.340 0.000 0.000 0.210 348 Q C 2.181 178.173 176.000 -0.013 0.000 1.005 348 Q CA 1.937 57.734 55.803 -0.010 0.000 0.862 348 Q CB -0.499 28.233 28.738 -0.010 0.000 0.939 348 Q HN 0.753 nan 8.270 nan 0.000 0.417 349 I N 0.427 120.988 120.570 -0.015 0.000 2.087 349 I HA -0.357 3.813 4.170 0.000 0.000 0.240 349 I C 2.548 178.654 176.117 -0.018 0.000 1.054 349 I CA 1.163 62.451 61.300 -0.020 0.000 1.311 349 I CB -0.511 37.476 38.000 -0.021 0.000 1.024 349 I HN 0.232 nan 8.210 nan 0.000 0.402 350 R N 0.596 121.088 120.500 -0.015 0.000 2.168 350 R HA -0.312 4.028 4.340 0.000 0.000 0.242 350 R C 2.143 178.436 176.300 -0.013 0.000 1.123 350 R CA 2.177 58.269 56.100 -0.013 0.000 0.928 350 R CB -1.257 29.038 30.300 -0.010 0.000 0.873 350 R HN 0.562 nan 8.270 nan 0.000 0.434 351 Q N 0.834 120.627 119.800 -0.011 0.000 1.998 351 Q HA -0.258 4.082 4.340 0.000 0.000 0.209 351 Q C 2.089 178.082 176.000 -0.012 0.000 1.002 351 Q CA 2.268 58.065 55.803 -0.010 0.000 0.858 351 Q CB -0.129 28.603 28.738 -0.009 0.000 0.932 351 Q HN 0.469 nan 8.270 nan 0.000 0.416 352 Q N -0.159 119.632 119.800 -0.015 0.000 2.315 352 Q HA -0.211 4.129 4.340 0.000 0.000 0.213 352 Q C 1.872 177.860 176.000 -0.020 0.000 0.994 352 Q CA 1.578 57.370 55.803 -0.018 0.000 0.906 352 Q CB -0.358 28.366 28.738 -0.024 0.000 0.918 352 Q HN 0.562 nan 8.270 nan 0.000 0.427 353 I N 1.158 121.716 120.570 -0.019 0.000 3.444 353 I HA -0.167 4.003 4.170 0.000 0.000 0.287 353 I C 2.271 178.381 176.117 -0.012 0.000 1.302 353 I CA 0.547 61.836 61.300 -0.018 0.000 1.368 353 I CB -0.532 37.457 38.000 -0.018 0.000 1.048 353 I HN 0.322 nan 8.210 nan 0.000 0.487 354 E N 1.403 121.597 120.200 -0.010 0.000 2.106 354 E HA -0.254 4.096 4.350 0.000 0.000 0.192 354 E C 1.550 178.147 176.600 -0.005 0.000 0.984 354 E CA 1.118 57.514 56.400 -0.007 0.000 0.806 354 E CB -0.198 29.498 29.700 -0.007 0.000 0.750 354 E HN 0.372 nan 8.360 nan 0.000 0.458 355 E N 1.466 121.661 120.200 -0.007 0.000 2.086 355 E HA -0.148 4.202 4.350 0.000 0.000 0.200 355 E C 1.426 178.026 176.600 -0.001 0.000 1.012 355 E CA 1.729 58.126 56.400 -0.005 0.000 0.812 355 E CB -0.572 29.124 29.700 -0.007 0.000 0.743 355 E HN 0.495 nan 8.360 nan 0.000 0.453 356 A N -0.228 122.590 122.820 -0.003 0.000 2.723 356 A HA -0.313 4.007 4.320 0.000 0.000 0.305 356 A C 1.349 178.939 177.584 0.010 0.000 1.513 356 A CA 1.465 53.504 52.037 0.002 0.000 0.925 356 A CB -2.396 16.606 19.000 0.002 0.000 0.956 356 A HN 0.269 nan 8.150 nan 0.000 0.508 357 T N -0.420 114.140 114.554 0.010 0.000 3.320 357 T HA 0.320 4.670 4.350 0.000 0.000 0.258 357 T C 0.484 175.201 174.700 0.028 0.000 1.176 357 T CA 1.361 63.471 62.100 0.016 0.000 1.037 357 T CB -0.507 68.369 68.868 0.013 0.000 0.958 357 T HN 1.556 nan 8.240 nan 0.000 0.545 358 S N -0.215 115.506 115.700 0.035 0.000 2.678 358 S HA 0.143 4.613 4.470 0.000 0.000 0.290 358 S C -1.310 173.330 174.600 0.067 0.000 1.047 358 S CA -0.796 57.440 58.200 0.059 0.000 0.851 358 S CB 0.683 63.940 63.200 0.095 0.000 1.058 358 S HN 0.064 nan 8.310 nan 0.000 0.451 359 D N 1.558 122.005 120.400 0.079 0.000 2.352 359 D HA 0.156 4.796 4.640 0.000 0.000 0.232 359 D C 0.681 177.059 176.300 0.130 0.000 1.055 359 D CA 0.507 54.553 54.000 0.077 0.000 0.891 359 D CB 0.042 40.879 40.800 0.061 0.000 0.897 359 D HN 0.498 nan 8.370 nan 0.000 0.529 360 Y N 0.436 120.733 120.300 -0.005 0.000 2.559 360 Y HA 0.103 4.653 4.550 0.000 0.000 0.279 360 Y C 0.998 176.889 175.900 -0.015 0.000 1.117 360 Y CA 0.646 58.742 58.100 -0.007 0.000 1.263 360 Y CB 0.372 38.828 38.460 -0.007 0.000 1.230 360 Y HN -0.205 nan 8.280 nan 0.000 0.528 361 D N -0.179 120.224 120.400 0.004 0.000 2.162 361 D HA -0.036 4.604 4.640 0.000 0.000 0.203 361 D C 2.055 178.305 176.300 -0.084 0.000 0.967 361 D CA 1.013 54.959 54.000 -0.090 0.000 0.840 361 D CB -0.129 40.666 40.800 -0.008 0.000 0.972 361 D HN 0.183 nan 8.370 nan 0.000 0.482 362 R N 0.628 121.109 120.500 -0.033 0.000 2.090 362 R HA -0.068 4.272 4.340 0.000 0.000 0.228 362 R C 2.006 178.281 176.300 -0.041 0.000 1.110 362 R CA 0.951 57.035 56.100 -0.027 0.000 0.973 362 R CB 0.092 30.390 30.300 -0.003 0.000 0.869 362 R HN 0.183 nan 8.270 nan 0.000 0.440 363 E N 0.323 120.498 120.200 -0.042 0.000 2.072 363 E HA -0.224 4.126 4.350 0.000 0.000 0.191 363 E C 1.547 178.087 176.600 -0.100 0.000 0.985 363 E CA 1.197 57.570 56.400 -0.045 0.000 0.801 363 E CB 0.196 29.893 29.700 -0.005 0.000 0.750 363 E HN 0.005 nan 8.360 nan 0.000 0.452 364 K N 0.724 121.008 120.400 -0.194 0.000 1.965 364 K HA -0.086 4.234 4.320 0.000 0.000 0.214 364 K C 2.158 178.676 176.600 -0.138 0.000 1.046 364 K CA 1.354 57.501 56.287 -0.233 0.000 0.944 364 K CB -0.723 31.548 32.500 -0.383 0.000 0.726 364 K HN 0.115 nan 8.250 nan 0.000 0.441 365 L N 0.706 121.857 121.223 -0.120 0.000 2.054 365 L HA -0.359 3.981 4.340 0.000 0.000 0.220 365 L C 2.613 179.449 176.870 -0.057 0.000 1.081 365 L CA 1.691 56.484 54.840 -0.078 0.000 0.780 365 L CB -0.651 41.371 42.059 -0.061 0.000 0.893 365 L HN 0.338 nan 8.230 nan 0.000 0.438 366 Q N 0.540 120.309 119.800 -0.052 0.000 1.956 366 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 366 Q C 1.960 177.942 176.000 -0.030 0.000 0.998 366 Q CA 2.192 57.975 55.803 -0.034 0.000 0.855 366 Q CB -0.243 28.479 28.738 -0.027 0.000 0.928 366 Q HN 0.452 nan 8.270 nan 0.000 0.418 367 E N -0.285 119.894 120.200 -0.036 0.000 2.086 367 E HA -0.310 4.040 4.350 0.000 0.000 0.205 367 E C 2.147 178.736 176.600 -0.018 0.000 1.027 367 E CA 1.704 58.090 56.400 -0.023 0.000 0.830 367 E CB -0.279 29.402 29.700 -0.031 0.000 0.751 367 E HN 0.288 nan 8.360 nan 0.000 0.456 368 R N 0.383 120.865 120.500 -0.031 0.000 2.094 368 R HA -0.186 4.154 4.340 0.000 0.000 0.239 368 R C 2.533 178.826 176.300 -0.011 0.000 1.137 368 R CA 1.730 57.817 56.100 -0.021 0.000 0.943 368 R CB -0.812 29.467 30.300 -0.036 0.000 0.850 368 R HN 0.078 nan 8.270 nan 0.000 0.433 369 V N 1.298 121.202 119.914 -0.017 0.000 2.317 369 V HA -0.349 3.771 4.120 0.000 0.000 0.251 369 V C 2.482 178.574 176.094 -0.005 0.000 1.065 369 V CA 2.086 64.379 62.300 -0.011 0.000 1.049 369 V CB -0.990 30.825 31.823 -0.013 0.000 0.651 369 V HN 0.497 nan 8.190 nan 0.000 0.450 370 A N -0.189 122.629 122.820 -0.004 0.000 1.834 370 A HA -0.222 4.098 4.320 0.000 0.000 0.216 370 A C 2.276 179.864 177.584 0.007 0.000 1.203 370 A CA 1.998 54.035 52.037 0.001 0.000 0.621 370 A CB -0.637 18.364 19.000 0.002 0.000 0.841 370 A HN 0.407 nan 8.150 nan 0.000 0.446 371 K N -0.758 119.651 120.400 0.015 0.000 2.049 371 K HA -0.243 4.077 4.320 0.000 0.000 0.219 371 K C 1.920 178.533 176.600 0.023 0.000 1.056 371 K CA 1.859 58.163 56.287 0.028 0.000 0.946 371 K CB -1.192 31.338 32.500 0.049 0.000 0.723 371 K HN 0.425 nan 8.250 nan 0.000 0.453 372 L N 0.270 121.504 121.223 0.019 0.000 1.961 372 L HA -0.130 4.210 4.340 0.000 0.000 0.209 372 L C 2.285 179.159 176.870 0.007 0.000 1.075 372 L CA 2.335 57.184 54.840 0.015 0.000 0.749 372 L CB -0.999 41.067 42.059 0.011 0.000 0.890 372 L HN 0.226 nan 8.230 nan 0.000 0.433 373 A N -0.999 121.822 122.820 0.003 0.000 1.826 373 A HA 0.084 4.404 4.320 0.000 0.000 0.214 373 A C 2.330 179.913 177.584 -0.001 0.000 1.212 373 A CA 1.531 53.568 52.037 -0.000 0.000 0.605 373 A CB -1.702 17.296 19.000 -0.002 0.000 0.861 373 A HN 0.599 nan 8.150 nan 0.000 0.447 374 G N -0.527 108.267 108.800 -0.009 0.000 3.173 374 G HA2 0.022 3.982 3.960 0.000 0.000 0.310 374 G HA3 0.022 3.982 3.960 0.000 0.000 0.310 374 G C 1.689 176.587 174.900 -0.003 0.000 1.382 374 G CA 2.241 47.338 45.100 -0.006 0.000 1.329 374 G HN 2.335 nan 8.290 nan 0.000 0.777 375 G N -3.083 105.717 108.800 -0.000 0.000 2.655 375 G HA2 0.275 4.235 3.960 0.000 0.000 0.680 375 G HA3 0.275 4.235 3.960 0.000 0.000 0.680 375 G C -0.843 174.058 174.900 0.001 0.000 1.302 375 G CA -0.152 44.948 45.100 0.000 0.000 0.872 375 G HN 1.427 nan 8.290 nan 0.000 0.540 376 V N 0.620 120.533 119.914 -0.001 0.000 2.524 376 V HA 0.724 4.844 4.120 0.000 0.000 0.297 376 V C 0.777 176.867 176.094 -0.007 0.000 1.035 376 V CA -0.088 62.210 62.300 -0.003 0.000 0.867 376 V CB 1.163 32.985 31.823 -0.002 0.000 1.004 376 V HN 2.160 nan 8.190 nan 0.000 0.426 377 A N 4.694 127.509 122.820 -0.009 0.000 2.388 377 A HA 0.792 5.112 4.320 0.000 0.000 0.257 377 A C -0.058 177.517 177.584 -0.015 0.000 1.095 377 A CA -0.133 51.897 52.037 -0.011 0.000 0.791 377 A CB 0.882 19.875 19.000 -0.011 0.000 1.029 377 A HN 1.611 nan 8.150 nan 0.000 0.489 378 V N 0.330 120.235 119.914 -0.015 0.000 3.040 378 V HA 0.870 4.990 4.120 0.000 0.000 0.312 378 V C -0.582 175.502 176.094 -0.017 0.000 1.115 378 V CA -0.862 61.427 62.300 -0.018 0.000 0.998 378 V CB 1.602 33.416 31.823 -0.017 0.000 1.042 378 V HN 0.741 nan 8.190 nan 0.000 0.433 379 I N 1.553 122.112 120.570 -0.019 0.000 2.730 379 I HA 0.583 4.753 4.170 0.000 0.000 0.298 379 I C -0.627 175.480 176.117 -0.016 0.000 1.089 379 I CA -0.828 60.462 61.300 -0.017 0.000 1.041 379 I CB 2.741 40.730 38.000 -0.019 0.000 1.235 379 I HN 0.639 nan 8.210 nan 0.000 0.423 380 K N 4.484 124.876 120.400 -0.014 0.000 2.572 380 K HA 0.403 4.723 4.320 0.000 0.000 0.244 380 K C -1.092 175.501 176.600 -0.011 0.000 0.965 380 K CA -0.651 55.628 56.287 -0.013 0.000 0.943 380 K CB 2.118 34.611 32.500 -0.012 0.000 1.154 380 K HN 0.280 nan 8.250 nan 0.000 0.447 381 V N 2.841 122.748 119.914 -0.012 0.000 2.452 381 V HA -0.004 4.116 4.120 0.000 0.000 0.286 381 V C 1.063 177.152 176.094 -0.009 0.000 0.995 381 V CA 0.033 62.327 62.300 -0.010 0.000 1.116 381 V CB -0.003 31.815 31.823 -0.009 0.000 0.954 381 V HN 0.839 nan 8.190 nan 0.000 0.473 382 G N 3.590 112.386 108.800 -0.008 0.000 2.507 382 G HA2 0.716 4.676 3.960 0.000 0.000 0.271 382 G HA3 0.716 4.676 3.960 0.000 0.000 0.271 382 G C -0.269 174.627 174.900 -0.006 0.000 1.189 382 G CA 0.263 45.359 45.100 -0.007 0.000 0.859 382 G HN 1.337 nan 8.290 nan 0.000 0.542 383 A N -0.669 122.147 122.820 -0.006 0.000 2.567 383 A HA 0.755 5.075 4.320 0.000 0.000 0.291 383 A C 0.546 178.127 177.584 -0.005 0.000 1.048 383 A CA 0.408 52.442 52.037 -0.005 0.000 0.661 383 A CB 0.396 19.393 19.000 -0.005 0.000 1.288 383 A HN 1.805 nan 8.150 nan 0.000 0.424 384 A N 0.051 122.868 122.820 -0.004 0.000 1.831 384 A HA 0.426 4.746 4.320 0.000 0.000 0.213 384 A C 1.470 179.052 177.584 -0.004 0.000 1.223 384 A CA 2.189 54.223 52.037 -0.004 0.000 0.604 384 A CB -0.869 18.128 19.000 -0.004 0.000 0.878 384 A HN 1.793 nan 8.150 nan 0.000 0.450 385 T N -1.349 113.202 114.554 -0.004 0.000 2.922 385 T HA 0.263 4.613 4.350 0.000 0.000 0.285 385 T C 0.875 175.572 174.700 -0.005 0.000 1.005 385 T CA 0.134 62.232 62.100 -0.004 0.000 1.061 385 T CB 1.279 70.144 68.868 -0.004 0.000 1.007 385 T HN 0.461 nan 8.240 nan 0.000 0.502 386 E N 2.134 122.331 120.200 -0.005 0.000 2.204 386 E HA -0.086 4.264 4.350 0.000 0.000 0.195 386 E C 1.771 178.367 176.600 -0.005 0.000 0.990 386 E CA 0.900 57.297 56.400 -0.006 0.000 0.821 386 E CB 0.044 29.740 29.700 -0.006 0.000 0.750 386 E HN 0.574 nan 8.360 nan 0.000 0.477 387 V N 1.351 121.262 119.914 -0.005 0.000 2.216 387 V HA -0.289 3.831 4.120 0.000 0.000 0.243 387 V C 2.460 178.552 176.094 -0.004 0.000 1.044 387 V CA 2.319 64.617 62.300 -0.004 0.000 0.995 387 V CB -0.824 30.997 31.823 -0.004 0.000 0.633 387 V HN 0.414 nan 8.190 nan 0.000 0.446 388 E N -0.382 119.816 120.200 -0.004 0.000 2.086 388 E HA -0.329 4.021 4.350 0.000 0.000 0.200 388 E C 2.225 178.823 176.600 -0.004 0.000 1.012 388 E CA 2.157 58.554 56.400 -0.004 0.000 0.812 388 E CB -0.230 29.468 29.700 -0.004 0.000 0.743 388 E HN 0.401 nan 8.360 nan 0.000 0.453 389 M N 1.163 120.760 119.600 -0.005 0.000 2.800 389 M HA -0.271 4.209 4.480 0.000 0.000 0.271 389 M C 2.023 178.320 176.300 -0.005 0.000 1.059 389 M CA 2.166 57.463 55.300 -0.005 0.000 1.071 389 M CB -0.716 31.881 32.600 -0.006 0.000 1.227 389 M HN 0.045 nan 8.290 nan 0.000 0.505 390 K N -0.418 119.979 120.400 -0.005 0.000 2.211 390 K HA -0.198 4.122 4.320 0.000 0.000 0.204 390 K C 1.962 178.560 176.600 -0.003 0.000 1.047 390 K CA 1.322 57.606 56.287 -0.005 0.000 0.935 390 K CB -0.285 32.212 32.500 -0.005 0.000 0.728 390 K HN 0.421 nan 8.250 nan 0.000 0.452 391 E N 2.056 122.254 120.200 -0.003 0.000 2.007 391 E HA -0.225 4.125 4.350 0.000 0.000 0.194 391 E C 1.917 178.517 176.600 -0.000 0.000 0.999 391 E CA 1.502 57.902 56.400 -0.001 0.000 0.811 391 E CB -0.055 29.644 29.700 -0.002 0.000 0.762 391 E HN 0.161 nan 8.360 nan 0.000 0.450 392 K N 0.983 121.382 120.400 -0.002 0.000 2.052 392 K HA -0.261 4.059 4.320 0.000 0.000 0.215 392 K C 2.382 178.981 176.600 -0.002 0.000 1.053 392 K CA 2.366 58.652 56.287 -0.002 0.000 0.934 392 K CB -0.288 32.210 32.500 -0.003 0.000 0.717 392 K HN 0.002 nan 8.250 nan 0.000 0.450 393 K N 0.041 120.439 120.400 -0.004 0.000 2.107 393 K HA -0.258 4.062 4.320 0.000 0.000 0.211 393 K C 1.919 178.518 176.600 -0.002 0.000 1.049 393 K CA 1.661 57.945 56.287 -0.005 0.000 0.927 393 K CB -0.316 32.180 32.500 -0.007 0.000 0.714 393 K HN 0.317 nan 8.250 nan 0.000 0.452 394 A N 1.436 124.258 122.820 0.002 0.000 1.841 394 A HA -0.213 4.107 4.320 0.000 0.000 0.216 394 A C 2.099 179.692 177.584 0.014 0.000 1.199 394 A CA 1.990 54.033 52.037 0.010 0.000 0.621 394 A CB -0.728 18.278 19.000 0.010 0.000 0.835 394 A HN 0.430 nan 8.150 nan 0.000 0.445 395 R N -0.723 119.783 120.500 0.011 0.000 2.153 395 R HA -0.161 4.179 4.340 0.000 0.000 0.252 395 R C 1.975 178.282 176.300 0.012 0.000 1.158 395 R CA 1.587 57.694 56.100 0.012 0.000 0.975 395 R CB -0.770 29.534 30.300 0.006 0.000 0.871 395 R HN 0.440 nan 8.270 nan 0.000 0.450 396 V N 1.055 120.971 119.914 0.004 0.000 2.237 396 V HA -0.254 3.866 4.120 0.000 0.000 0.245 396 V C 1.965 178.053 176.094 -0.010 0.000 1.046 396 V CA 2.061 64.358 62.300 -0.004 0.000 1.007 396 V CB -0.523 31.294 31.823 -0.011 0.000 0.638 396 V HN 0.366 nan 8.190 nan 0.000 0.445 397 E N 0.078 120.270 120.200 -0.014 0.000 2.171 397 E HA -0.246 4.104 4.350 0.000 0.000 0.197 397 E C 1.825 178.429 176.600 0.006 0.000 0.997 397 E CA 1.485 57.861 56.400 -0.040 0.000 0.810 397 E CB -0.237 29.450 29.700 -0.021 0.000 0.738 397 E HN 0.638 nan 8.360 nan 0.000 0.467 398 D N 0.708 121.150 120.400 0.069 0.000 2.096 398 D HA -0.172 4.468 4.640 0.000 0.000 0.200 398 D C 2.005 178.371 176.300 0.110 0.000 0.980 398 D CA 1.537 55.615 54.000 0.131 0.000 0.860 398 D CB -0.788 40.056 40.800 0.073 0.000 1.005 398 D HN 0.151 nan 8.370 nan 0.000 0.449 399 A N 1.266 124.119 122.820 0.054 0.000 1.906 399 A HA -0.281 4.039 4.320 0.000 0.000 0.222 399 A C 2.357 179.963 177.584 0.036 0.000 1.282 399 A CA 2.337 54.397 52.037 0.038 0.000 0.675 399 A CB -1.359 17.651 19.000 0.016 0.000 0.838 399 A HN 0.378 nan 8.150 nan 0.000 0.469 400 L N -1.633 119.590 121.223 -0.001 0.000 2.034 400 L HA -0.318 4.022 4.340 0.000 0.000 0.217 400 L C 2.620 179.483 176.870 -0.012 0.000 1.077 400 L CA 2.401 57.220 54.840 -0.036 0.000 0.769 400 L CB -0.527 41.473 42.059 -0.098 0.000 0.890 400 L HN 0.590 nan 8.230 nan 0.000 0.435 401 H N -0.126 118.946 119.070 0.004 0.000 2.472 401 H HA -0.247 4.309 4.556 0.000 0.000 0.295 401 H C 2.195 177.527 175.328 0.007 0.000 1.051 401 H CA 1.815 57.867 56.048 0.006 0.000 1.138 401 H CB -0.834 28.932 29.762 0.007 0.000 1.404 401 H HN 0.562 nan 8.280 nan 0.000 0.603 402 A N 0.376 123.299 122.820 0.170 0.000 1.923 402 A HA -0.323 3.997 4.320 0.000 0.000 0.222 402 A C 2.704 180.324 177.584 0.059 0.000 1.258 402 A CA 3.385 55.471 52.037 0.082 0.000 0.670 402 A CB -1.441 17.592 19.000 0.056 0.000 0.834 402 A HN 0.605 nan 8.150 nan 0.000 0.470 403 T N -0.609 113.975 114.554 0.050 0.000 2.635 403 T HA -0.218 4.132 4.350 0.000 0.000 0.267 403 T C 2.010 176.728 174.700 0.030 0.000 1.040 403 T CA 1.731 63.849 62.100 0.030 0.000 1.156 403 T CB -0.311 68.568 68.868 0.018 0.000 0.863 403 T HN 0.578 nan 8.240 nan 0.000 0.430 404 R N 0.901 121.423 120.500 0.036 0.000 2.096 404 R HA -0.075 4.265 4.340 0.000 0.000 0.240 404 R C 2.868 179.192 176.300 0.040 0.000 1.139 404 R CA 1.471 57.592 56.100 0.035 0.000 0.952 404 R CB -0.645 29.680 30.300 0.042 0.000 0.854 404 R HN 0.404 nan 8.270 nan 0.000 0.436 405 A N 1.275 124.127 122.820 0.053 0.000 1.883 405 A HA -0.162 4.158 4.320 0.000 0.000 0.217 405 A C 2.412 180.013 177.584 0.029 0.000 1.186 405 A CA 1.833 53.896 52.037 0.043 0.000 0.624 405 A CB -0.755 18.273 19.000 0.046 0.000 0.822 405 A HN 0.436 nan 8.150 nan 0.000 0.444 406 A N -0.591 122.246 122.820 0.028 0.000 1.908 406 A HA -0.016 4.304 4.320 0.000 0.000 0.218 406 A C 2.256 179.850 177.584 0.018 0.000 1.181 406 A CA 1.925 53.974 52.037 0.020 0.000 0.627 406 A CB -0.994 18.017 19.000 0.020 0.000 0.818 406 A HN 0.390 nan 8.150 nan 0.000 0.445 407 V N 0.191 120.117 119.914 0.019 0.000 2.216 407 V HA -0.307 3.813 4.120 0.000 0.000 0.243 407 V C 2.390 178.494 176.094 0.017 0.000 1.044 407 V CA 2.327 64.637 62.300 0.017 0.000 0.995 407 V CB -1.138 30.695 31.823 0.017 0.000 0.633 407 V HN 0.673 nan 8.190 nan 0.000 0.446 408 E N 0.265 120.477 120.200 0.020 0.000 2.068 408 E HA -0.287 4.063 4.350 0.000 0.000 0.207 408 E C 1.633 178.242 176.600 0.014 0.000 1.032 408 E CA 2.039 58.450 56.400 0.019 0.000 0.839 408 E CB -0.193 29.520 29.700 0.022 0.000 0.758 408 E HN 0.717 nan 8.360 nan 0.000 0.457 409 E N -0.316 119.891 120.200 0.013 0.000 2.660 409 E HA 0.270 4.620 4.350 0.000 0.000 0.216 409 E C 0.399 177.004 176.600 0.009 0.000 0.986 409 E CA 0.114 56.519 56.400 0.008 0.000 1.037 409 E CB 1.318 31.020 29.700 0.004 0.000 1.041 409 E HN 0.283 nan 8.360 nan 0.000 0.480 410 G N 1.413 110.219 108.800 0.011 0.000 2.698 410 G HA2 -0.241 3.719 3.960 0.000 0.000 0.233 410 G HA3 -0.241 3.719 3.960 0.000 0.000 0.233 410 G C -0.115 174.792 174.900 0.011 0.000 1.352 410 G CA -0.288 44.819 45.100 0.011 0.000 0.879 410 G HN 0.544 nan 8.290 nan 0.000 0.567 411 V N -2.775 117.146 119.914 0.011 0.000 3.167 411 V HA 1.020 5.140 4.120 0.000 0.000 0.310 411 V C 0.490 176.591 176.094 0.011 0.000 1.207 411 V CA 0.629 62.935 62.300 0.010 0.000 1.059 411 V CB 1.456 33.285 31.823 0.011 0.000 1.079 411 V HN 2.646 nan 8.190 nan 0.000 0.446 412 V N -2.172 117.748 119.914 0.010 0.000 3.203 412 V HA 0.994 5.114 4.120 0.000 0.000 0.305 412 V C 0.286 176.386 176.094 0.009 0.000 1.361 412 V CA -0.768 61.539 62.300 0.012 0.000 1.066 412 V CB 1.010 32.840 31.823 0.011 0.000 1.085 412 V HN 2.481 nan 8.190 nan 0.000 0.456 413 A N 0.172 122.999 122.820 0.012 0.000 2.548 413 A HA 0.533 4.853 4.320 0.000 0.000 0.247 413 A C 1.215 178.797 177.584 -0.003 0.000 1.067 413 A CA 0.578 52.618 52.037 0.005 0.000 0.757 413 A CB -0.190 18.817 19.000 0.011 0.000 0.996 413 A HN 2.200 nan 8.150 nan 0.000 0.504 414 G N 1.582 110.374 108.800 -0.014 0.000 3.233 414 G HA2 0.326 4.286 3.960 0.000 0.000 0.234 414 G HA3 0.326 4.286 3.960 0.000 0.000 0.234 414 G C 0.813 175.697 174.900 -0.027 0.000 1.137 414 G CA 0.680 45.770 45.100 -0.018 0.000 0.763 414 G HN 1.125 nan 8.290 nan 0.000 0.549 415 G N -0.283 108.495 108.800 -0.037 0.000 3.262 415 G HA2 0.400 4.360 3.960 0.000 0.000 0.228 415 G HA3 0.400 4.360 3.960 0.000 0.000 0.228 415 G C 1.188 176.076 174.900 -0.019 0.000 1.197 415 G CA 0.286 45.359 45.100 -0.045 0.000 0.819 415 G HN 1.193 nan 8.290 nan 0.000 0.531 416 G N -1.097 107.698 108.800 -0.009 0.000 2.176 416 G HA2 -0.342 3.618 3.960 0.000 0.000 0.232 416 G HA3 -0.342 3.618 3.960 0.000 0.000 0.232 416 G C 1.275 176.180 174.900 0.009 0.000 0.986 416 G CA 0.432 45.533 45.100 0.003 0.000 0.643 416 G HN 0.505 nan 8.290 nan 0.000 0.522 417 V N 1.312 121.228 119.914 0.004 0.000 2.220 417 V HA -0.055 4.065 4.120 0.000 0.000 0.246 417 V C 3.348 179.452 176.094 0.017 0.000 1.049 417 V CA 3.222 65.528 62.300 0.009 0.000 1.003 417 V CB -1.588 30.233 31.823 -0.003 0.000 0.634 417 V HN 1.231 nan 8.190 nan 0.000 0.444 418 A N 0.322 123.150 122.820 0.014 0.000 1.909 418 A HA -0.254 4.066 4.320 0.000 0.000 0.221 418 A C 2.225 179.820 177.584 0.018 0.000 1.223 418 A CA 2.482 54.529 52.037 0.017 0.000 0.658 418 A CB -0.769 18.238 19.000 0.011 0.000 0.831 418 A HN 0.427 nan 8.150 nan 0.000 0.462 419 L N -0.637 120.595 121.223 0.015 0.000 1.976 419 L HA -0.183 4.157 4.340 0.000 0.000 0.209 419 L C 2.657 179.539 176.870 0.020 0.000 1.071 419 L CA 1.600 56.449 54.840 0.015 0.000 0.746 419 L CB -1.365 40.702 42.059 0.014 0.000 0.890 419 L HN 0.343 nan 8.230 nan 0.000 0.432 420 I N -0.123 120.461 120.570 0.023 0.000 2.113 420 I HA -0.356 3.814 4.170 0.000 0.000 0.242 420 I C 2.743 178.879 176.117 0.031 0.000 1.057 420 I CA 1.396 62.713 61.300 0.028 0.000 1.314 420 I CB -0.985 37.035 38.000 0.034 0.000 1.022 420 I HN 0.311 nan 8.210 nan 0.000 0.408 421 R N 1.314 121.835 120.500 0.035 0.000 2.171 421 R HA -0.209 4.131 4.340 0.000 0.000 0.226 421 R C 2.392 178.710 176.300 0.030 0.000 1.113 421 R CA 3.022 59.146 56.100 0.039 0.000 0.887 421 R CB -1.116 29.208 30.300 0.041 0.000 0.830 421 R HN 0.321 nan 8.270 nan 0.000 0.432 422 V N -1.051 118.878 119.914 0.024 0.000 2.311 422 V HA -0.306 3.814 4.120 0.000 0.000 0.256 422 V C 2.172 178.276 176.094 0.017 0.000 1.077 422 V CA 2.363 64.675 62.300 0.019 0.000 1.067 422 V CB -1.689 30.143 31.823 0.014 0.000 0.659 422 V HN 0.523 nan 8.190 nan 0.000 0.451 423 A N 1.630 124.461 122.820 0.018 0.000 1.865 423 A HA -0.194 4.126 4.320 0.000 0.000 0.217 423 A C 2.659 180.254 177.584 0.017 0.000 1.191 423 A CA 3.271 55.318 52.037 0.016 0.000 0.623 423 A CB -1.329 17.681 19.000 0.017 0.000 0.826 423 A HN 1.143 nan 8.150 nan 0.000 0.444 424 S N -0.161 115.552 115.700 0.022 0.000 2.400 424 S HA -0.218 4.252 4.470 0.000 0.000 0.232 424 S C 1.864 176.475 174.600 0.019 0.000 1.025 424 S CA 1.419 59.633 58.200 0.022 0.000 0.993 424 S CB -0.326 62.891 63.200 0.029 0.000 0.808 424 S HN 0.455 nan 8.310 nan 0.000 0.478 425 K N 2.382 122.794 120.400 0.020 0.000 1.975 425 K HA -0.022 4.298 4.320 0.000 0.000 0.224 425 K C 1.571 178.179 176.600 0.013 0.000 1.038 425 K CA 1.295 57.592 56.287 0.017 0.000 1.009 425 K CB -1.392 31.118 32.500 0.016 0.000 0.750 425 K HN 0.683 nan 8.250 nan 0.000 0.445 426 L N 0.169 121.399 121.223 0.011 0.000 2.679 426 L HA 0.209 4.549 4.340 0.000 0.000 0.241 426 L C 1.014 177.889 176.870 0.009 0.000 1.441 426 L CA -0.112 54.733 54.840 0.009 0.000 1.181 426 L CB -0.540 41.523 42.059 0.007 0.000 1.451 426 L HN 0.053 nan 8.230 nan 0.000 0.446 427 A N -0.306 122.520 122.820 0.009 0.000 2.275 427 A HA 0.059 4.379 4.320 0.000 0.000 0.212 427 A C 1.606 179.194 177.584 0.007 0.000 1.201 427 A CA 0.240 52.283 52.037 0.009 0.000 0.843 427 A CB -0.034 18.972 19.000 0.010 0.000 0.873 427 A HN 0.632 nan 8.150 nan 0.000 0.492 428 D N -0.828 119.576 120.400 0.006 0.000 2.369 428 D HA 0.041 4.681 4.640 0.000 0.000 0.231 428 D C 0.587 176.889 176.300 0.005 0.000 0.967 428 D CA -0.056 53.947 54.000 0.005 0.000 0.905 428 D CB -0.286 40.517 40.800 0.004 0.000 1.044 428 D HN 0.275 nan 8.370 nan 0.000 0.487 429 L N 2.911 124.136 121.223 0.005 0.000 4.017 429 L HA -0.227 4.113 4.340 0.000 0.000 0.482 429 L C 0.042 176.914 176.870 0.004 0.000 1.045 429 L CA 0.805 55.647 54.840 0.004 0.000 0.650 429 L CB -0.089 41.973 42.059 0.005 0.000 0.973 429 L HN -0.055 nan 8.230 nan 0.000 0.913 430 R N 3.712 124.214 120.500 0.003 0.000 2.923 430 R HA 0.875 5.215 4.340 0.000 0.000 0.252 430 R C 0.053 176.355 176.300 0.003 0.000 1.130 430 R CA -0.320 55.782 56.100 0.003 0.000 1.043 430 R CB 1.426 31.728 30.300 0.003 0.000 1.205 430 R HN 0.784 nan 8.270 nan 0.000 0.495 431 G N -0.130 108.672 108.800 0.003 0.000 2.658 431 G HA2 0.380 4.340 3.960 0.000 0.000 0.292 431 G HA3 0.380 4.340 3.960 0.000 0.000 0.292 431 G C -0.241 174.660 174.900 0.002 0.000 1.320 431 G CA -0.385 44.717 45.100 0.003 0.000 0.933 431 G HN 0.263 nan 8.290 nan 0.000 0.476 432 Q N 0.282 120.084 119.800 0.002 0.000 1.809 432 Q HA -0.049 4.291 4.340 0.000 0.000 0.269 432 Q C 1.422 177.423 176.000 0.002 0.000 0.984 432 Q CA 0.916 56.720 55.803 0.002 0.000 0.885 432 Q CB -0.538 28.201 28.738 0.002 0.000 0.933 432 Q HN 0.690 nan 8.270 nan 0.000 0.422 433 N N 0.947 119.648 118.700 0.002 0.000 2.407 433 N HA -0.127 4.613 4.740 0.000 0.000 0.250 433 N C 0.727 176.239 175.510 0.003 0.000 1.236 433 N CA 0.004 53.055 53.050 0.002 0.000 0.879 433 N CB 0.447 38.935 38.487 0.003 0.000 1.088 433 N HN 0.343 nan 8.380 nan 0.000 0.450 434 E N 2.264 122.465 120.200 0.002 0.000 2.160 434 E HA -0.249 4.101 4.350 0.000 0.000 0.195 434 E C 0.290 176.891 176.600 0.003 0.000 0.991 434 E CA 1.220 57.621 56.400 0.002 0.000 0.810 434 E CB 0.131 29.833 29.700 0.002 0.000 0.742 434 E HN 0.625 nan 8.360 nan 0.000 0.466 435 D N 0.242 120.644 120.400 0.003 0.000 2.384 435 D HA -0.126 4.514 4.640 0.000 0.000 0.222 435 D C 1.494 177.796 176.300 0.004 0.000 0.976 435 D CA 0.783 54.785 54.000 0.003 0.000 0.915 435 D CB 0.109 40.911 40.800 0.003 0.000 0.896 435 D HN 0.469 nan 8.370 nan 0.000 0.523 436 Q N -0.338 119.464 119.800 0.003 0.000 2.349 436 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 436 Q C 1.721 177.723 176.000 0.004 0.000 0.920 436 Q CA 0.065 55.870 55.803 0.004 0.000 0.901 436 Q CB 0.224 28.964 28.738 0.003 0.000 1.021 436 Q HN 0.169 nan 8.270 nan 0.000 0.519 437 N N 0.950 119.652 118.700 0.004 0.000 2.025 437 N HA -0.147 4.593 4.740 0.000 0.000 0.194 437 N C 2.059 177.571 175.510 0.004 0.000 1.044 437 N CA 1.574 54.627 53.050 0.004 0.000 0.851 437 N CB -0.493 37.995 38.487 0.003 0.000 1.036 437 N HN 0.038 nan 8.380 nan 0.000 0.422 438 V N 1.354 121.270 119.914 0.004 0.000 2.282 438 V HA -0.220 3.900 4.120 0.000 0.000 0.249 438 V C 2.594 178.691 176.094 0.005 0.000 1.057 438 V CA 2.118 64.421 62.300 0.004 0.000 1.032 438 V CB -1.571 30.254 31.823 0.004 0.000 0.645 438 V HN 0.372 nan 8.190 nan 0.000 0.447 439 G N 0.350 109.153 108.800 0.005 0.000 2.513 439 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 439 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 439 G C 1.527 176.431 174.900 0.006 0.000 1.160 439 G CA 1.508 46.611 45.100 0.005 0.000 0.767 439 G HN 0.553 nan 8.290 nan 0.000 0.571 440 I N 0.017 120.590 120.570 0.005 0.000 2.252 440 I HA -0.069 4.101 4.170 0.000 0.000 0.245 440 I C 2.746 178.867 176.117 0.006 0.000 1.102 440 I CA 1.087 62.391 61.300 0.006 0.000 1.385 440 I CB -0.219 37.784 38.000 0.005 0.000 1.064 440 I HN 0.008 nan 8.210 nan 0.000 0.414 441 K N 1.141 121.545 120.400 0.006 0.000 1.977 441 K HA -0.154 4.166 4.320 0.000 0.000 0.218 441 K C 1.993 178.597 176.600 0.007 0.000 1.051 441 K CA 1.611 57.901 56.287 0.006 0.000 0.953 441 K CB -0.944 31.559 32.500 0.006 0.000 0.727 441 K HN 0.026 nan 8.250 nan 0.000 0.445 442 V N 1.206 121.124 119.914 0.007 0.000 2.233 442 V HA -0.414 3.706 4.120 0.000 0.000 0.256 442 V C 2.210 178.309 176.094 0.009 0.000 1.069 442 V CA 2.410 64.715 62.300 0.007 0.000 1.054 442 V CB -1.203 30.624 31.823 0.007 0.000 0.664 442 V HN 0.537 nan 8.190 nan 0.000 0.453 443 A N -0.352 122.474 122.820 0.009 0.000 1.870 443 A HA -0.278 4.042 4.320 0.000 0.000 0.219 443 A C 2.196 179.786 177.584 0.010 0.000 1.224 443 A CA 2.729 54.772 52.037 0.010 0.000 0.650 443 A CB -0.813 18.192 19.000 0.008 0.000 0.836 443 A HN 0.527 nan 8.150 nan 0.000 0.454 444 L N -1.408 119.820 121.223 0.009 0.000 1.970 444 L HA -0.217 4.123 4.340 0.000 0.000 0.212 444 L C 2.853 179.729 176.870 0.011 0.000 1.071 444 L CA 2.008 56.854 54.840 0.010 0.000 0.751 444 L CB -0.570 41.494 42.059 0.010 0.000 0.889 444 L HN 0.522 nan 8.230 nan 0.000 0.432 445 R N 0.408 120.914 120.500 0.010 0.000 2.170 445 R HA -0.201 4.139 4.340 0.000 0.000 0.242 445 R C 2.152 178.459 176.300 0.011 0.000 1.145 445 R CA 1.382 57.489 56.100 0.010 0.000 0.984 445 R CB -0.201 30.104 30.300 0.009 0.000 0.869 445 R HN 0.390 nan 8.270 nan 0.000 0.455 446 A N 0.547 123.374 122.820 0.011 0.000 2.067 446 A HA -0.088 4.232 4.320 0.000 0.000 0.219 446 A C 2.013 179.604 177.584 0.013 0.000 1.158 446 A CA 1.139 53.184 52.037 0.012 0.000 0.661 446 A CB -0.278 18.730 19.000 0.012 0.000 0.801 446 A HN 0.373 nan 8.150 nan 0.000 0.452 447 M N -0.778 118.830 119.600 0.013 0.000 2.557 447 M HA -0.051 4.429 4.480 0.000 0.000 0.259 447 M C 1.452 177.761 176.300 0.015 0.000 1.086 447 M CA 0.865 56.173 55.300 0.014 0.000 1.096 447 M CB -0.279 32.330 32.600 0.014 0.000 1.424 447 M HN 0.423 nan 8.290 nan 0.000 0.488 448 E N 0.903 121.112 120.200 0.015 0.000 2.358 448 E HA -0.041 4.309 4.350 0.000 0.000 0.195 448 E C 2.132 178.742 176.600 0.016 0.000 1.010 448 E CA 0.553 56.963 56.400 0.017 0.000 0.856 448 E CB -0.004 29.706 29.700 0.016 0.000 0.795 448 E HN 0.501 nan 8.360 nan 0.000 0.504 449 A N 2.399 125.228 122.820 0.014 0.000 1.873 449 A HA -0.230 4.090 4.320 0.000 0.000 0.219 449 A C -0.302 177.290 177.584 0.014 0.000 1.269 449 A CA 1.932 53.977 52.037 0.013 0.000 0.671 449 A CB -1.819 17.188 19.000 0.013 0.000 0.842 449 A HN 0.148 nan 8.150 nan 0.000 0.460 450 P HA -0.193 nan 4.420 nan 0.000 0.214 450 P C 1.787 179.095 177.300 0.014 0.000 1.169 450 P CA 1.459 64.566 63.100 0.012 0.000 0.908 450 P CB -0.136 31.570 31.700 0.010 0.000 0.791 451 L N -0.392 120.842 121.223 0.019 0.000 1.970 451 L HA -0.192 4.148 4.340 0.000 0.000 0.212 451 L C 2.395 179.285 176.870 0.034 0.000 1.071 451 L CA 1.976 56.834 54.840 0.029 0.000 0.751 451 L CB -1.041 41.039 42.059 0.035 0.000 0.889 451 L HN -0.224 nan 8.230 nan 0.000 0.432 452 R N -1.014 119.501 120.500 0.026 0.000 2.119 452 R HA -0.266 4.074 4.340 0.000 0.000 0.246 452 R C 2.348 178.660 176.300 0.021 0.000 1.146 452 R CA 1.839 57.952 56.100 0.022 0.000 0.962 452 R CB -0.467 29.843 30.300 0.016 0.000 0.863 452 R HN 0.487 nan 8.270 nan 0.000 0.442 453 Q N 0.655 120.466 119.800 0.018 0.000 2.079 453 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 453 Q C 1.833 177.843 176.000 0.017 0.000 0.974 453 Q CA 1.452 57.264 55.803 0.015 0.000 0.840 453 Q CB -0.011 28.733 28.738 0.011 0.000 0.898 453 Q HN 0.209 nan 8.270 nan 0.000 0.430 454 I N -0.233 120.348 120.570 0.019 0.000 2.076 454 I HA -0.257 3.913 4.170 0.000 0.000 0.237 454 I C 2.257 178.395 176.117 0.035 0.000 1.059 454 I CA 1.041 62.352 61.300 0.018 0.000 1.317 454 I CB -1.548 36.460 38.000 0.012 0.000 1.037 454 I HN 0.106 nan 8.210 nan 0.000 0.398 455 V N 1.088 121.040 119.914 0.063 0.000 2.250 455 V HA -0.317 3.803 4.120 0.000 0.000 0.253 455 V C 2.642 178.764 176.094 0.047 0.000 1.065 455 V CA 2.040 64.391 62.300 0.086 0.000 1.039 455 V CB -0.874 30.988 31.823 0.064 0.000 0.647 455 V HN 0.346 nan 8.190 nan 0.000 0.446 456 L N 1.042 122.282 121.223 0.030 0.000 1.978 456 L HA -0.231 4.109 4.340 0.000 0.000 0.218 456 L C 2.211 179.092 176.870 0.018 0.000 1.075 456 L CA 2.289 57.140 54.840 0.019 0.000 0.767 456 L CB -1.190 40.877 42.059 0.014 0.000 0.890 456 L HN 0.366 nan 8.230 nan 0.000 0.434 457 N N -1.034 117.675 118.700 0.016 0.000 2.348 457 N HA -0.173 4.567 4.740 0.000 0.000 0.185 457 N C 1.661 177.178 175.510 0.012 0.000 1.019 457 N CA 1.607 54.663 53.050 0.010 0.000 0.880 457 N CB -0.773 37.718 38.487 0.006 0.000 0.965 457 N HN 0.466 nan 8.380 nan 0.000 0.437 458 C N -0.797 118.515 119.300 0.020 0.000 2.626 458 C HA 0.325 4.785 4.460 0.000 0.000 0.266 458 C C 1.638 176.644 174.990 0.026 0.000 1.317 458 C CA 0.158 59.190 59.018 0.023 0.000 1.716 458 C CB -1.018 26.745 27.740 0.039 0.000 1.819 458 C HN 0.604 nan 8.230 nan 0.000 0.578 459 G N 1.180 109.994 108.800 0.023 0.000 2.137 459 G HA2 -0.163 3.797 3.960 0.000 0.000 0.237 459 G HA3 -0.163 3.797 3.960 0.000 0.000 0.237 459 G C -0.259 174.654 174.900 0.021 0.000 1.002 459 G CA 0.116 45.227 45.100 0.019 0.000 0.702 459 G HN 0.515 nan 8.290 nan 0.000 0.515 460 E N 0.111 120.328 120.200 0.028 0.000 2.243 460 E HA 0.405 4.755 4.350 0.000 0.000 0.260 460 E C 0.074 176.675 176.600 0.002 0.000 0.985 460 E CA -0.871 55.540 56.400 0.019 0.000 0.858 460 E CB 0.658 30.381 29.700 0.038 0.000 1.210 460 E HN 0.212 nan 8.360 nan 0.000 0.411 461 E N 2.193 122.383 120.200 -0.017 0.000 2.238 461 E HA 0.056 4.406 4.350 0.000 0.000 0.264 461 E C -1.746 174.837 176.600 -0.028 0.000 1.136 461 E CA -1.429 54.959 56.400 -0.021 0.000 0.929 461 E CB 0.596 30.281 29.700 -0.026 0.000 1.010 461 E HN 0.185 nan 8.360 nan 0.000 0.440 462 P HA -0.194 nan 4.420 nan 0.000 0.208 462 P C 1.552 178.846 177.300 -0.011 0.000 1.200 462 P CA 1.755 64.851 63.100 -0.006 0.000 0.924 462 P CB 0.025 31.727 31.700 0.003 0.000 0.774 463 S N -0.615 115.082 115.700 -0.006 0.000 2.399 463 S HA -0.233 4.237 4.470 0.000 0.000 0.235 463 S C 2.010 176.604 174.600 -0.009 0.000 1.063 463 S CA 2.282 60.479 58.200 -0.004 0.000 1.070 463 S CB -2.033 61.165 63.200 -0.004 0.000 0.904 463 S HN -0.064 nan 8.310 nan 0.000 0.456 464 V N 1.623 121.526 119.914 -0.019 0.000 2.244 464 V HA -0.140 3.980 4.120 0.000 0.000 0.244 464 V C 2.710 178.788 176.094 -0.027 0.000 1.042 464 V CA 1.779 64.064 62.300 -0.024 0.000 1.006 464 V CB -0.940 30.865 31.823 -0.030 0.000 0.641 464 V HN 0.485 nan 8.190 nan 0.000 0.446 465 V N 0.304 120.182 119.914 -0.060 0.000 2.252 465 V HA -0.322 3.798 4.120 0.000 0.000 0.249 465 V C 2.738 178.843 176.094 0.018 0.000 1.056 465 V CA 2.236 64.491 62.300 -0.074 0.000 1.022 465 V CB -1.329 30.332 31.823 -0.269 0.000 0.641 465 V HN 0.577 nan 8.190 nan 0.000 0.445 466 A N 0.689 123.515 122.820 0.009 0.000 1.859 466 A HA -0.413 3.907 4.320 0.000 0.000 0.218 466 A C 2.032 179.636 177.584 0.034 0.000 1.209 466 A CA 2.915 54.969 52.037 0.029 0.000 0.639 466 A CB -1.207 17.804 19.000 0.019 0.000 0.835 466 A HN 0.711 nan 8.150 nan 0.000 0.450 467 N N -0.268 118.443 118.700 0.017 0.000 2.055 467 N HA -0.264 4.476 4.740 0.000 0.000 0.200 467 N C 1.794 177.314 175.510 0.017 0.000 1.037 467 N CA 4.125 57.183 53.050 0.012 0.000 0.881 467 N CB -0.898 37.588 38.487 -0.002 0.000 1.075 467 N HN 0.579 nan 8.380 nan 0.000 0.470 468 T N -2.334 112.219 114.554 -0.001 0.000 2.897 468 T HA -0.089 4.261 4.350 0.000 0.000 0.271 468 T C 1.911 176.640 174.700 0.049 0.000 1.084 468 T CA 1.589 63.671 62.100 -0.031 0.000 1.123 468 T CB -0.790 67.965 68.868 -0.188 0.000 0.865 468 T HN 0.086 nan 8.240 nan 0.000 0.496 469 V N 1.422 121.389 119.914 0.088 0.000 2.453 469 V HA -0.061 4.059 4.120 0.000 0.000 0.247 469 V C 2.860 179.024 176.094 0.117 0.000 1.048 469 V CA 1.319 63.679 62.300 0.101 0.000 1.049 469 V CB -0.441 31.434 31.823 0.086 0.000 0.672 469 V HN 0.411 nan 8.190 nan 0.000 0.457 470 K N 0.945 121.394 120.400 0.082 0.000 2.032 470 K HA -0.142 4.178 4.320 0.000 0.000 0.209 470 K C 2.286 178.936 176.600 0.082 0.000 1.048 470 K CA 1.636 57.964 56.287 0.069 0.000 0.927 470 K CB -1.198 31.328 32.500 0.043 0.000 0.712 470 K HN 0.509 nan 8.250 nan 0.000 0.441 471 G N 1.558 110.405 108.800 0.078 0.000 2.631 471 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 471 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 471 G C 1.116 176.066 174.900 0.083 0.000 1.214 471 G CA 1.448 46.586 45.100 0.063 0.000 0.785 471 G HN 0.480 nan 8.290 nan 0.000 0.596 472 G N -0.702 108.210 108.800 0.187 0.000 2.518 472 G HA2 0.403 4.363 3.960 0.000 0.000 0.284 472 G HA3 0.403 4.363 3.960 0.000 0.000 0.284 472 G C -0.316 174.675 174.900 0.152 0.000 1.362 472 G CA 0.369 45.568 45.100 0.165 0.000 1.065 472 G HN 0.390 nan 8.290 nan 0.000 0.561 473 D N -2.508 117.976 120.400 0.140 0.000 2.752 473 D HA 0.493 5.133 4.640 0.000 0.000 0.313 473 D C 0.799 177.177 176.300 0.130 0.000 1.225 473 D CA 0.500 54.563 54.000 0.105 0.000 0.976 473 D CB 1.070 41.897 40.800 0.045 0.000 1.443 473 D HN 0.960 nan 8.370 nan 0.000 0.515 474 G N 0.935 109.788 108.800 0.088 0.000 2.594 474 G HA2 -0.310 3.650 3.960 0.000 0.000 0.297 474 G HA3 -0.310 3.650 3.960 0.000 0.000 0.297 474 G C 0.229 175.192 174.900 0.105 0.000 1.273 474 G CA 0.128 45.278 45.100 0.083 0.000 0.974 474 G HN 0.549 nan 8.290 nan 0.000 0.552 475 N N 0.509 119.272 118.700 0.106 0.000 2.346 475 N HA 0.129 4.869 4.740 0.000 0.000 0.225 475 N C -0.070 175.527 175.510 0.146 0.000 1.144 475 N CA 0.150 53.258 53.050 0.097 0.000 0.837 475 N CB 0.178 38.705 38.487 0.067 0.000 1.069 475 N HN 0.478 nan 8.380 nan 0.000 0.487 476 Y N 1.226 121.558 120.300 0.054 0.000 2.436 476 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 476 Y C 0.612 176.580 175.900 0.113 0.000 1.049 476 Y CA -0.397 57.750 58.100 0.078 0.000 1.294 476 Y CB 0.271 38.773 38.460 0.070 0.000 1.179 476 Y HN 0.086 nan 8.280 nan 0.000 0.520 477 G N 4.246 112.783 108.800 -0.439 0.000 2.815 477 G HA2 0.288 4.248 3.960 0.000 0.000 0.305 477 G HA3 0.288 4.248 3.960 0.000 0.000 0.305 477 G C -2.418 172.314 174.900 -0.279 0.000 1.277 477 G CA -0.870 44.018 45.100 -0.354 0.000 0.795 477 G HN 0.532 nan 8.290 nan 0.000 0.528 478 Y N 1.499 121.610 120.300 -0.315 0.000 2.328 478 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 478 Y C -0.318 175.370 175.900 -0.354 0.000 0.966 478 Y CA -1.718 56.049 58.100 -0.555 0.000 1.136 478 Y CB 1.576 39.595 38.460 -0.735 0.000 1.170 478 Y HN 0.401 nan 8.280 nan 0.000 0.470 479 N N 5.108 123.308 118.700 -0.832 0.000 2.439 479 N HA 0.187 4.927 4.740 0.000 0.000 0.243 479 N C 0.620 175.493 175.510 -1.062 0.000 1.088 479 N CA 0.680 53.319 53.050 -0.686 0.000 0.940 479 N CB 1.388 39.656 38.487 -0.366 0.000 1.180 479 N HN 0.968 nan 8.380 nan 0.000 0.505 480 A N 4.257 126.512 122.820 -0.941 0.000 1.917 480 A HA -0.168 4.152 4.320 0.000 0.000 0.219 480 A C 2.106 179.464 177.584 -0.377 0.000 1.182 480 A CA 1.993 53.616 52.037 -0.690 0.000 0.633 480 A CB -0.799 18.030 19.000 -0.284 0.000 0.819 480 A HN 0.725 nan 8.150 nan 0.000 0.448 481 A N -0.924 121.728 122.820 -0.281 0.000 2.024 481 A HA -0.073 4.247 4.320 0.000 0.000 0.220 481 A C 2.166 179.661 177.584 -0.149 0.000 1.164 481 A CA 2.519 54.456 52.037 -0.168 0.000 0.643 481 A CB -0.809 18.112 19.000 -0.131 0.000 0.806 481 A HN 0.947 nan 8.150 nan 0.000 0.451 482 T N -5.202 109.231 114.554 -0.202 0.000 3.004 482 T HA 0.302 4.652 4.350 0.000 0.000 0.266 482 T C 0.247 174.878 174.700 -0.115 0.000 0.986 482 T CA 0.634 62.658 62.100 -0.127 0.000 0.902 482 T CB -0.097 68.710 68.868 -0.102 0.000 1.118 482 T HN 0.537 nan 8.240 nan 0.000 0.522 483 E N 0.848 120.910 120.200 -0.230 0.000 2.637 483 E HA -0.160 4.190 4.350 0.000 0.000 0.265 483 E C -0.755 175.893 176.600 0.080 0.000 1.073 483 E CA 0.615 57.005 56.400 -0.017 0.000 0.778 483 E CB -1.665 28.104 29.700 0.114 0.000 1.362 483 E HN 0.752 nan 8.360 nan 0.000 0.413 484 E N -0.186 119.946 120.200 -0.113 0.000 2.210 484 E HA 0.410 4.760 4.350 0.000 0.000 0.266 484 E C -0.731 175.856 176.600 -0.022 0.000 0.883 484 E CA -0.681 55.738 56.400 0.032 0.000 0.761 484 E CB 1.114 30.834 29.700 0.033 0.000 1.156 484 E HN 0.036 nan 8.360 nan 0.000 0.412 485 Y N 0.846 121.250 120.300 0.172 0.000 2.334 485 Y HA 0.654 5.204 4.550 0.000 0.000 0.325 485 Y C 1.242 177.230 175.900 0.146 0.000 1.308 485 Y CA 0.416 58.574 58.100 0.096 0.000 1.389 485 Y CB 1.311 39.832 38.460 0.101 0.000 1.328 485 Y HN 0.719 nan 8.280 nan 0.000 0.532 486 G N 0.198 109.182 108.800 0.306 0.000 2.373 486 G HA2 -0.086 3.874 3.960 0.000 0.000 0.250 486 G HA3 -0.086 3.874 3.960 0.000 0.000 0.250 486 G C -1.619 173.469 174.900 0.313 0.000 1.304 486 G CA -1.049 44.289 45.100 0.396 0.000 0.948 486 G HN 0.556 nan 8.290 nan 0.000 0.474 487 N N 1.611 120.431 118.700 0.200 0.000 2.521 487 N HA 0.179 4.919 4.740 0.000 0.000 0.236 487 N C 1.909 177.458 175.510 0.065 0.000 1.067 487 N CA -0.522 52.613 53.050 0.141 0.000 0.939 487 N CB 0.552 39.104 38.487 0.108 0.000 1.201 487 N HN 0.403 nan 8.380 nan 0.000 0.511 488 M N 2.913 122.534 119.600 0.034 0.000 2.116 488 M HA -0.253 4.227 4.480 0.000 0.000 0.255 488 M C 1.684 177.984 176.300 0.000 0.000 1.075 488 M CA 1.516 56.811 55.300 -0.009 0.000 1.087 488 M CB -0.663 31.923 32.600 -0.022 0.000 1.340 488 M HN 0.564 nan 8.290 nan 0.000 0.402 489 I N -0.094 120.487 120.570 0.018 0.000 2.163 489 I HA -0.275 3.895 4.170 0.000 0.000 0.240 489 I C 1.905 178.031 176.117 0.016 0.000 1.081 489 I CA 1.207 62.516 61.300 0.015 0.000 1.353 489 I CB -0.574 37.439 38.000 0.022 0.000 1.054 489 I HN 0.210 nan 8.210 nan 0.000 0.407 490 D N 0.810 121.226 120.400 0.026 0.000 2.178 490 D HA -0.163 4.477 4.640 0.000 0.000 0.201 490 D C 2.031 178.340 176.300 0.016 0.000 0.980 490 D CA 1.367 55.382 54.000 0.024 0.000 0.842 490 D CB -0.205 40.616 40.800 0.036 0.000 0.948 490 D HN 0.337 nan 8.370 nan 0.000 0.472 491 M N -0.569 119.038 119.600 0.011 0.000 2.682 491 M HA 0.138 4.618 4.480 0.000 0.000 0.235 491 M C 0.971 177.261 176.300 -0.017 0.000 1.114 491 M CA 0.491 55.788 55.300 -0.005 0.000 1.053 491 M CB 0.219 32.808 32.600 -0.019 0.000 1.599 491 M HN 0.049 nan 8.290 nan 0.000 0.520 492 G N 1.821 110.615 108.800 -0.010 0.000 2.198 492 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 492 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 492 G C -0.220 174.667 174.900 -0.022 0.000 1.042 492 G CA -0.279 44.814 45.100 -0.013 0.000 0.791 492 G HN 0.426 nan 8.290 nan 0.000 0.502 493 I N 0.996 121.550 120.570 -0.026 0.000 2.464 493 I HA 0.585 4.755 4.170 0.000 0.000 0.277 493 I C 0.515 176.617 176.117 -0.024 0.000 1.040 493 I CA -0.845 60.434 61.300 -0.036 0.000 1.153 493 I CB 0.329 38.291 38.000 -0.062 0.000 1.274 493 I HN 0.378 nan 8.210 nan 0.000 0.469 494 L N 2.968 124.182 121.223 -0.016 0.000 2.503 494 L HA 0.877 5.217 4.340 0.000 0.000 0.248 494 L C -1.507 175.359 176.870 -0.006 0.000 1.126 494 L CA -0.823 54.012 54.840 -0.008 0.000 0.929 494 L CB 2.609 44.668 42.059 -0.000 0.000 1.544 494 L HN 0.033 nan 8.230 nan 0.000 0.404 495 D N -0.578 119.822 120.400 -0.001 0.000 2.947 495 D HA 0.404 5.044 4.640 0.000 0.000 0.224 495 D C -2.837 173.467 176.300 0.005 0.000 1.230 495 D CA -1.102 52.899 54.000 0.001 0.000 0.871 495 D CB 2.576 43.375 40.800 -0.001 0.000 1.671 495 D HN 0.301 nan 8.370 nan 0.000 0.507 496 P HA 0.029 nan 4.420 nan 0.000 0.262 496 P C 0.919 178.223 177.300 0.007 0.000 1.199 496 P CA 0.250 63.356 63.100 0.011 0.000 0.763 496 P CB 0.558 32.268 31.700 0.017 0.000 0.790 497 T N 3.224 117.782 114.554 0.006 0.000 2.635 497 T HA -0.311 4.039 4.350 0.000 0.000 0.265 497 T C 1.641 176.340 174.700 -0.002 0.000 1.058 497 T CA 1.792 63.894 62.100 0.003 0.000 1.162 497 T CB -0.444 68.426 68.868 0.004 0.000 0.859 497 T HN 0.510 nan 8.240 nan 0.000 0.449 498 K N 0.619 121.018 120.400 -0.001 0.000 2.015 498 K HA -0.207 4.113 4.320 0.000 0.000 0.216 498 K C 2.456 179.049 176.600 -0.011 0.000 1.052 498 K CA 2.270 58.553 56.287 -0.007 0.000 0.937 498 K CB -0.560 31.941 32.500 0.003 0.000 0.719 498 K HN 0.405 nan 8.250 nan 0.000 0.446 499 V N -0.874 119.039 119.914 -0.002 0.000 2.255 499 V HA -0.233 3.887 4.120 0.000 0.000 0.247 499 V C 1.991 178.085 176.094 -0.000 0.000 1.051 499 V CA 2.474 64.774 62.300 0.000 0.000 1.018 499 V CB -1.390 30.433 31.823 0.000 0.000 0.641 499 V HN 0.367 nan 8.190 nan 0.000 0.445 500 T N 0.381 114.934 114.554 -0.001 0.000 2.624 500 T HA -0.284 4.066 4.350 0.000 0.000 0.268 500 T C 1.965 176.661 174.700 -0.007 0.000 1.041 500 T CA 2.679 64.779 62.100 -0.000 0.000 1.159 500 T CB -0.468 68.400 68.868 0.000 0.000 0.863 500 T HN 0.658 nan 8.240 nan 0.000 0.434 501 R N 0.849 121.338 120.500 -0.019 0.000 2.088 501 R HA -0.146 4.194 4.340 0.000 0.000 0.232 501 R C 2.645 178.907 176.300 -0.064 0.000 1.136 501 R CA 2.065 58.142 56.100 -0.038 0.000 0.926 501 R CB -0.573 29.700 30.300 -0.045 0.000 0.837 501 R HN 0.307 nan 8.270 nan 0.000 0.429 502 S N 0.918 116.571 115.700 -0.079 0.000 2.389 502 S HA -0.316 4.154 4.470 0.000 0.000 0.229 502 S C 2.083 176.656 174.600 -0.045 0.000 1.048 502 S CA 1.628 59.746 58.200 -0.137 0.000 1.117 502 S CB -0.844 62.326 63.200 -0.051 0.000 1.020 502 S HN 0.635 nan 8.310 nan 0.000 0.430 503 A N 2.446 125.292 122.820 0.043 0.000 1.863 503 A HA -0.192 4.128 4.320 0.000 0.000 0.218 503 A C 2.128 179.758 177.584 0.076 0.000 1.233 503 A CA 2.017 54.106 52.037 0.087 0.000 0.655 503 A CB -1.275 17.754 19.000 0.048 0.000 0.839 503 A HN 0.452 nan 8.150 nan 0.000 0.454 504 L N -0.308 120.933 121.223 0.029 0.000 2.051 504 L HA -0.296 4.044 4.340 0.000 0.000 0.214 504 L C 2.604 179.484 176.870 0.015 0.000 1.076 504 L CA 2.765 57.617 54.840 0.020 0.000 0.758 504 L CB -1.065 40.996 42.059 0.003 0.000 0.890 504 L HN 0.629 nan 8.230 nan 0.000 0.433 505 Q N -1.503 118.279 119.800 -0.029 0.000 2.046 505 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 505 Q C 2.110 178.128 176.000 0.030 0.000 0.975 505 Q CA 1.606 57.374 55.803 -0.058 0.000 0.836 505 Q CB -0.300 28.329 28.738 -0.182 0.000 0.896 505 Q HN 0.445 nan 8.270 nan 0.000 0.428 506 Y N 0.804 121.103 120.300 -0.002 0.000 2.128 506 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 506 Y C 2.488 178.387 175.900 -0.002 0.000 1.154 506 Y CA 0.909 59.008 58.100 -0.002 0.000 1.149 506 Y CB -1.026 37.431 38.460 -0.004 0.000 0.976 506 Y HN 0.150 nan 8.280 nan 0.000 0.505 507 A N -0.008 122.917 122.820 0.174 0.000 1.865 507 A HA -0.201 4.119 4.320 0.000 0.000 0.217 507 A C 2.547 180.173 177.584 0.070 0.000 1.191 507 A CA 2.418 54.509 52.037 0.090 0.000 0.623 507 A CB -1.384 17.652 19.000 0.062 0.000 0.826 507 A HN 0.421 nan 8.150 nan 0.000 0.444 508 A N -0.659 122.199 122.820 0.063 0.000 1.873 508 A HA -0.179 4.141 4.320 0.000 0.000 0.218 508 A C 2.452 180.067 177.584 0.051 0.000 1.193 508 A CA 2.557 54.620 52.037 0.043 0.000 0.629 508 A CB -1.312 17.705 19.000 0.029 0.000 0.826 508 A HN 0.726 nan 8.150 nan 0.000 0.447 509 S N -0.854 114.893 115.700 0.078 0.000 2.456 509 S HA -0.242 4.228 4.470 0.000 0.000 0.232 509 S C 1.964 176.600 174.600 0.060 0.000 1.046 509 S CA 2.592 60.843 58.200 0.086 0.000 1.175 509 S CB -1.071 62.228 63.200 0.166 0.000 1.129 509 S HN 0.998 nan 8.310 nan 0.000 0.420 510 V N 2.334 122.284 119.914 0.060 0.000 2.317 510 V HA -0.205 3.915 4.120 0.000 0.000 0.251 510 V C 2.591 178.699 176.094 0.023 0.000 1.065 510 V CA 2.673 64.991 62.300 0.030 0.000 1.049 510 V CB -1.516 30.316 31.823 0.015 0.000 0.651 510 V HN 0.705 nan 8.190 nan 0.000 0.450 511 A N 0.130 122.966 122.820 0.026 0.000 1.849 511 A HA -0.138 4.182 4.320 0.000 0.000 0.217 511 A C 2.484 180.077 177.584 0.015 0.000 1.202 511 A CA 2.424 54.472 52.037 0.019 0.000 0.629 511 A CB -1.770 17.242 19.000 0.020 0.000 0.834 511 A HN 0.769 nan 8.150 nan 0.000 0.447 512 G N -0.642 108.169 108.800 0.018 0.000 2.469 512 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 512 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 512 G C 1.449 176.356 174.900 0.012 0.000 1.150 512 G CA 1.294 46.403 45.100 0.014 0.000 0.763 512 G HN 0.385 nan 8.290 nan 0.000 0.561 513 L N 0.347 121.579 121.223 0.015 0.000 1.997 513 L HA -0.122 4.218 4.340 0.000 0.000 0.216 513 L C 3.039 179.912 176.870 0.004 0.000 1.074 513 L CA 1.885 56.732 54.840 0.011 0.000 0.763 513 L CB -0.427 41.640 42.059 0.014 0.000 0.890 513 L HN 0.281 nan 8.230 nan 0.000 0.434 514 M N -1.681 117.921 119.600 0.004 0.000 2.099 514 M HA -0.197 4.283 4.480 0.000 0.000 0.262 514 M C 2.182 178.480 176.300 -0.003 0.000 1.067 514 M CA 1.665 56.964 55.300 -0.002 0.000 1.124 514 M CB -0.405 32.195 32.600 -0.001 0.000 1.353 514 M HN 0.169 nan 8.290 nan 0.000 0.410 515 I N 0.373 120.943 120.570 0.001 0.000 2.623 515 I HA -0.262 3.908 4.170 0.000 0.000 0.261 515 I C 1.878 177.996 176.117 0.002 0.000 1.204 515 I CA 1.511 62.812 61.300 0.002 0.000 1.444 515 I CB -0.750 37.253 38.000 0.005 0.000 1.094 515 I HN 0.470 nan 8.210 nan 0.000 0.451 516 T N -4.514 110.041 114.554 0.002 0.000 3.044 516 T HA 0.139 4.489 4.350 0.000 0.000 0.260 516 T C 0.696 175.395 174.700 -0.002 0.000 1.019 516 T CA -0.253 61.849 62.100 0.002 0.000 0.921 516 T CB -0.231 68.640 68.868 0.004 0.000 1.053 516 T HN -0.019 nan 8.240 nan 0.000 0.533 517 T N 2.868 117.418 114.554 -0.008 0.000 2.851 517 T HA 0.266 4.616 4.350 0.000 0.000 0.298 517 T C 0.592 175.278 174.700 -0.022 0.000 0.977 517 T CA -0.339 61.750 62.100 -0.019 0.000 1.126 517 T CB 1.231 70.084 68.868 -0.025 0.000 0.916 517 T HN 0.125 nan 8.240 nan 0.000 0.529 518 E N 0.307 120.489 120.200 -0.030 0.000 2.539 518 E HA 0.188 4.538 4.350 0.000 0.000 0.215 518 E C 0.050 176.593 176.600 -0.095 0.000 0.965 518 E CA 0.029 56.420 56.400 -0.015 0.000 1.019 518 E CB 0.813 30.532 29.700 0.032 0.000 1.059 518 E HN 0.565 nan 8.360 nan 0.000 0.496 519 C N 0.499 119.695 119.300 -0.174 0.000 2.985 519 C HA 0.715 5.175 4.460 0.000 0.000 0.314 519 C C -1.530 173.326 174.990 -0.223 0.000 1.215 519 C CA -0.527 58.278 59.018 -0.356 0.000 1.414 519 C CB 0.748 28.202 27.740 -0.476 0.000 1.842 519 C HN 0.137 nan 8.230 nan 0.000 0.477 520 M N 4.680 124.145 119.600 -0.225 0.000 2.324 520 M HA 0.556 5.036 4.480 0.000 0.000 0.288 520 M C -1.209 175.177 176.300 0.145 0.000 1.097 520 M CA -0.466 54.828 55.300 -0.010 0.000 0.928 520 M CB 2.119 34.733 32.600 0.024 0.000 1.648 520 M HN 0.395 nan 8.290 nan 0.000 0.460 521 V N 1.178 121.171 119.914 0.132 0.000 2.680 521 V HA 0.899 5.019 4.120 0.000 0.000 0.309 521 V C -0.250 175.860 176.094 0.027 0.000 1.052 521 V CA -0.356 62.002 62.300 0.096 0.000 0.908 521 V CB 2.174 34.006 31.823 0.015 0.000 1.001 521 V HN 0.962 nan 8.190 nan 0.000 0.431 522 T N 1.356 115.866 114.554 -0.074 0.000 2.693 522 T HA 0.310 4.660 4.350 0.000 0.000 0.304 522 T C -1.759 172.837 174.700 -0.173 0.000 1.471 522 T CA -0.578 61.412 62.100 -0.184 0.000 0.993 522 T CB 1.883 70.503 68.868 -0.413 0.000 1.554 522 T HN 0.628 nan 8.240 nan 0.000 0.496 523 D N 1.207 121.510 120.400 -0.162 0.000 2.358 523 D HA 0.407 5.047 4.640 0.000 0.000 0.244 523 D C 0.171 176.384 176.300 -0.144 0.000 1.163 523 D CA -0.111 53.818 54.000 -0.118 0.000 0.945 523 D CB 0.514 41.261 40.800 -0.088 0.000 1.152 523 D HN 0.413 nan 8.370 nan 0.000 0.451 524 L N 2.180 123.349 121.223 -0.090 0.000 2.395 524 L HA 0.168 4.508 4.340 0.000 0.000 0.269 524 L C -0.511 176.316 176.870 -0.070 0.000 1.133 524 L CA -1.331 53.464 54.840 -0.076 0.000 0.812 524 L CB 0.590 42.627 42.059 -0.037 0.000 1.125 524 L HN 0.343 nan 8.230 nan 0.000 0.452 525 P HA -0.107 nan 4.420 nan 0.000 0.213 525 P C 0.125 177.405 177.300 -0.033 0.000 1.170 525 P CA 1.581 64.652 63.100 -0.049 0.000 0.902 525 P CB 0.164 31.845 31.700 -0.032 0.000 0.789 526 K N 0.000 120.386 120.400 -0.023 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543