REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kp8_1_M DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 1.412 124.232 122.820 -0.000 0.000 2.531 3 A HA 0.515 4.835 4.320 0.000 0.000 0.236 3 A C 0.258 177.843 177.584 0.003 0.000 1.062 3 A CA 0.470 52.511 52.037 0.007 0.000 0.760 3 A CB -0.067 18.939 19.000 0.011 0.000 0.995 3 A HN 0.626 nan 8.150 nan 0.000 0.501 4 K N 1.086 121.493 120.400 0.012 0.000 2.238 4 K HA 0.457 4.777 4.320 0.000 0.000 0.239 4 K C -1.174 175.452 176.600 0.043 0.000 0.987 4 K CA -0.711 55.582 56.287 0.010 0.000 0.857 4 K CB 1.561 34.065 32.500 0.007 0.000 1.154 4 K HN 0.738 nan 8.250 nan 0.000 0.439 5 D N 0.912 121.349 120.400 0.062 0.000 2.278 5 D HA 0.366 5.006 4.640 0.000 0.000 0.245 5 D C -1.298 175.152 176.300 0.251 0.000 1.052 5 D CA -0.588 53.514 54.000 0.170 0.000 0.834 5 D CB 1.383 42.330 40.800 0.244 0.000 1.194 5 D HN 0.055 nan 8.370 nan 0.000 0.481 6 V N 4.280 124.309 119.914 0.191 0.000 2.487 6 V HA 0.453 4.573 4.120 0.000 0.000 0.298 6 V C 0.090 176.151 176.094 -0.055 0.000 1.028 6 V CA -0.784 61.557 62.300 0.068 0.000 0.860 6 V CB 1.736 33.566 31.823 0.012 0.000 0.991 6 V HN 0.385 nan 8.190 nan 0.000 0.427 7 K N 3.772 124.024 120.400 -0.247 0.000 2.318 7 K HA 0.783 5.103 4.320 0.000 0.000 0.249 7 K C -1.528 174.798 176.600 -0.455 0.000 0.942 7 K CA -0.499 55.587 56.287 -0.335 0.000 0.808 7 K CB 2.492 34.600 32.500 -0.652 0.000 1.189 7 K HN 0.454 nan 8.250 nan 0.000 0.428 8 F N -0.316 119.583 119.950 -0.085 0.000 2.611 8 F HA 0.399 4.926 4.527 0.000 0.000 0.324 8 F C 1.330 177.098 175.800 -0.053 0.000 1.061 8 F CA -0.128 57.844 58.000 -0.046 0.000 0.954 8 F CB 1.540 40.523 39.000 -0.028 0.000 1.301 8 F HN 0.806 nan 8.300 nan 0.000 0.482 9 G N 1.586 110.494 108.800 0.180 0.000 2.672 9 G HA2 -0.435 3.525 3.960 0.000 0.000 0.356 9 G HA3 -0.435 3.525 3.960 0.000 0.000 0.356 9 G C 1.284 176.204 174.900 0.033 0.000 1.312 9 G CA 1.013 46.165 45.100 0.086 0.000 0.980 9 G HN 0.708 nan 8.290 nan 0.000 0.540 10 N N 0.852 119.564 118.700 0.021 0.000 2.060 10 N HA -0.159 4.581 4.740 0.000 0.000 0.195 10 N C 1.829 177.325 175.510 -0.023 0.000 1.028 10 N CA 2.106 55.156 53.050 -0.000 0.000 0.861 10 N CB -0.484 38.002 38.487 -0.001 0.000 1.029 10 N HN 0.543 nan 8.380 nan 0.000 0.428 11 D N 0.445 120.826 120.400 -0.033 0.000 2.133 11 D HA -0.121 4.519 4.640 0.000 0.000 0.195 11 D C 1.794 178.006 176.300 -0.148 0.000 0.997 11 D CA 1.342 55.289 54.000 -0.088 0.000 0.840 11 D CB -0.372 40.369 40.800 -0.097 0.000 0.947 11 D HN 0.339 nan 8.370 nan 0.000 0.452 12 A N 0.384 123.124 122.820 -0.134 0.000 1.897 12 A HA 0.079 4.399 4.320 0.000 0.000 0.215 12 A C 2.375 179.925 177.584 -0.056 0.000 1.181 12 A CA 1.855 53.806 52.037 -0.144 0.000 0.620 12 A CB -1.009 17.929 19.000 -0.103 0.000 0.821 12 A HN 0.293 nan 8.150 nan 0.000 0.443 13 G N 0.167 108.949 108.800 -0.031 0.000 2.446 13 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 13 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 13 G C 1.659 176.554 174.900 -0.009 0.000 1.168 13 G CA 2.183 47.277 45.100 -0.009 0.000 0.771 13 G HN 1.027 nan 8.290 nan 0.000 0.551 14 V N -1.170 118.732 119.914 -0.020 0.000 2.407 14 V HA -0.061 4.059 4.120 0.000 0.000 0.248 14 V C 2.517 178.607 176.094 -0.006 0.000 1.055 14 V CA 2.130 64.422 62.300 -0.013 0.000 1.049 14 V CB -0.490 31.321 31.823 -0.020 0.000 0.662 14 V HN 0.101 nan 8.190 nan 0.000 0.455 15 K N 0.091 120.482 120.400 -0.014 0.000 2.026 15 K HA -0.013 4.307 4.320 0.000 0.000 0.208 15 K C 2.260 178.890 176.600 0.050 0.000 1.048 15 K CA 2.096 58.398 56.287 0.025 0.000 0.929 15 K CB -0.588 31.933 32.500 0.035 0.000 0.713 15 K HN 0.523 nan 8.250 nan 0.000 0.439 16 M N 0.354 119.980 119.600 0.044 0.000 2.080 16 M HA -0.197 4.283 4.480 0.000 0.000 0.260 16 M C 2.267 178.584 176.300 0.028 0.000 1.068 16 M CA 1.225 56.551 55.300 0.043 0.000 1.109 16 M CB -0.397 32.224 32.600 0.035 0.000 1.342 16 M HN 0.035 nan 8.290 nan 0.000 0.405 17 L N 0.587 121.821 121.223 0.019 0.000 2.012 17 L HA -0.226 4.114 4.340 0.000 0.000 0.210 17 L C 2.486 179.365 176.870 0.015 0.000 1.073 17 L CA 1.972 56.820 54.840 0.014 0.000 0.748 17 L CB -0.732 41.332 42.059 0.009 0.000 0.891 17 L HN 0.162 nan 8.230 nan 0.000 0.431 18 R N -0.011 120.499 120.500 0.016 0.000 2.091 18 R HA -0.083 4.257 4.340 0.000 0.000 0.238 18 R C 2.180 178.491 176.300 0.018 0.000 1.136 18 R CA 1.852 57.962 56.100 0.016 0.000 0.959 18 R CB -1.444 28.868 30.300 0.019 0.000 0.856 18 R HN 0.466 nan 8.270 nan 0.000 0.437 19 G N -0.127 108.687 108.800 0.025 0.000 2.421 19 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 19 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 19 G C 1.475 176.383 174.900 0.014 0.000 1.171 19 G CA 1.089 46.202 45.100 0.022 0.000 0.775 19 G HN 0.378 nan 8.290 nan 0.000 0.543 20 V N 0.156 120.078 119.914 0.015 0.000 2.515 20 V HA -0.104 4.016 4.120 0.000 0.000 0.250 20 V C 2.216 178.315 176.094 0.008 0.000 1.058 20 V CA 2.272 64.578 62.300 0.011 0.000 1.064 20 V CB -0.537 31.293 31.823 0.013 0.000 0.675 20 V HN 0.197 nan 8.190 nan 0.000 0.461 21 N N 0.887 119.592 118.700 0.009 0.000 2.120 21 N HA -0.088 4.652 4.740 0.000 0.000 0.188 21 N C 1.813 177.325 175.510 0.004 0.000 1.024 21 N CA 1.826 54.880 53.050 0.006 0.000 0.852 21 N CB -0.584 37.907 38.487 0.006 0.000 1.003 21 N HN 0.503 nan 8.380 nan 0.000 0.424 22 V N 1.438 121.355 119.914 0.005 0.000 2.343 22 V HA -0.174 3.946 4.120 0.000 0.000 0.247 22 V C 2.368 178.462 176.094 -0.000 0.000 1.051 22 V CA 1.085 63.386 62.300 0.002 0.000 1.036 22 V CB -0.532 31.293 31.823 0.003 0.000 0.654 22 V HN 0.204 nan 8.190 nan 0.000 0.451 23 L N 0.794 122.017 121.223 -0.000 0.000 1.988 23 L HA -0.062 4.278 4.340 0.000 0.000 0.207 23 L C 2.498 179.366 176.870 -0.002 0.000 1.071 23 L CA 2.393 57.231 54.840 -0.003 0.000 0.744 23 L CB -0.830 41.227 42.059 -0.003 0.000 0.893 23 L HN 0.193 nan 8.230 nan 0.000 0.433 24 A N -0.616 122.204 122.820 0.000 0.000 1.908 24 A HA -0.251 4.069 4.320 0.000 0.000 0.218 24 A C 1.963 179.547 177.584 -0.000 0.000 1.181 24 A CA 2.077 54.115 52.037 0.001 0.000 0.627 24 A CB -0.963 18.040 19.000 0.004 0.000 0.818 24 A HN 0.603 nan 8.150 nan 0.000 0.445 25 D N -0.122 120.278 120.400 -0.000 0.000 2.178 25 D HA 0.008 4.648 4.640 0.000 0.000 0.202 25 D C 2.154 178.452 176.300 -0.003 0.000 0.974 25 D CA 1.395 55.394 54.000 -0.001 0.000 0.841 25 D CB -0.365 40.435 40.800 -0.000 0.000 0.953 25 D HN 0.444 nan 8.370 nan 0.000 0.478 26 A N 0.297 123.114 122.820 -0.004 0.000 1.968 26 A HA -0.061 4.260 4.320 0.000 0.000 0.217 26 A C 2.417 179.997 177.584 -0.007 0.000 1.169 26 A CA 0.830 52.864 52.037 -0.006 0.000 0.638 26 A CB -0.368 18.627 19.000 -0.007 0.000 0.812 26 A HN 0.140 nan 8.150 nan 0.000 0.446 27 V N 1.120 121.031 119.914 -0.006 0.000 2.446 27 V HA -0.197 3.923 4.120 0.000 0.000 0.244 27 V C 2.457 178.548 176.094 -0.005 0.000 1.039 27 V CA 2.013 64.308 62.300 -0.007 0.000 1.045 27 V CB -0.591 31.228 31.823 -0.007 0.000 0.681 27 V HN 0.827 nan 8.190 nan 0.000 0.459 28 K N 1.632 122.030 120.400 -0.003 0.000 2.360 28 K HA -0.100 4.220 4.320 0.000 0.000 0.201 28 K C 1.773 178.371 176.600 -0.002 0.000 1.046 28 K CA 1.686 57.972 56.287 -0.002 0.000 0.945 28 K CB -0.611 31.889 32.500 -0.000 0.000 0.750 28 K HN 0.493 nan 8.250 nan 0.000 0.464 29 V N -0.184 119.728 119.914 -0.003 0.000 3.141 29 V HA -0.108 4.012 4.120 0.000 0.000 0.265 29 V C 2.015 178.107 176.094 -0.004 0.000 1.126 29 V CA 1.610 63.908 62.300 -0.003 0.000 1.141 29 V CB -0.953 30.868 31.823 -0.004 0.000 0.743 29 V HN 0.528 nan 8.190 nan 0.000 0.492 30 T N -2.187 112.364 114.554 -0.005 0.000 3.107 30 T HA 0.281 4.631 4.350 0.000 0.000 0.249 30 T C 0.500 175.196 174.700 -0.006 0.000 1.096 30 T CA -0.133 61.963 62.100 -0.006 0.000 1.012 30 T CB -0.190 68.672 68.868 -0.009 0.000 0.977 30 T HN 0.374 nan 8.240 nan 0.000 0.527 31 L N 2.700 123.921 121.223 -0.003 0.000 2.410 31 L HA 0.547 4.887 4.340 0.000 0.000 0.273 31 L C 0.837 177.707 176.870 -0.001 0.000 1.152 31 L CA 1.517 56.356 54.840 -0.002 0.000 0.855 31 L CB -0.485 41.574 42.059 0.001 0.000 1.129 31 L HN 0.673 nan 8.230 nan 0.000 0.463 32 G N 4.522 113.321 108.800 -0.003 0.000 2.828 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.463 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.463 32 G C -1.768 173.127 174.900 -0.008 0.000 1.394 32 G CA -0.275 44.823 45.100 -0.004 0.000 0.862 32 G HN 0.649 nan 8.290 nan 0.000 0.540 33 P HA -0.030 nan 4.420 nan 0.000 0.219 33 P C 0.885 178.177 177.300 -0.013 0.000 1.146 33 P CA 1.332 64.421 63.100 -0.019 0.000 0.808 33 P CB 0.098 31.779 31.700 -0.032 0.000 0.779 34 K N 0.403 120.800 120.400 -0.006 0.000 2.570 34 K HA 0.268 4.588 4.320 0.000 0.000 0.210 34 K C 1.004 177.604 176.600 -0.000 0.000 1.048 34 K CA -0.250 56.037 56.287 -0.001 0.000 1.167 34 K CB 0.086 32.591 32.500 0.008 0.000 0.892 34 K HN 0.060 nan 8.250 nan 0.000 0.480 35 G N 1.450 110.248 108.800 -0.003 0.000 2.491 35 G HA2 0.054 4.014 3.960 0.000 0.000 0.238 35 G HA3 0.054 4.014 3.960 0.000 0.000 0.238 35 G C 0.119 175.016 174.900 -0.004 0.000 1.277 35 G CA -0.347 44.751 45.100 -0.004 0.000 0.851 35 G HN 0.086 nan 8.290 nan 0.000 0.573 36 R N 0.957 121.455 120.500 -0.004 0.000 2.596 36 R HA 0.224 4.564 4.340 0.000 0.000 0.267 36 R C 0.109 176.406 176.300 -0.005 0.000 1.026 36 R CA -0.773 55.324 56.100 -0.004 0.000 1.087 36 R CB 0.673 30.972 30.300 -0.003 0.000 1.132 36 R HN 0.652 nan 8.270 nan 0.000 0.531 37 N N -0.778 117.919 118.700 -0.005 0.000 2.513 37 N HA 0.304 5.044 4.740 0.000 0.000 0.274 37 N C -0.892 174.614 175.510 -0.007 0.000 1.189 37 N CA -0.328 52.718 53.050 -0.006 0.000 0.975 37 N CB 1.055 39.538 38.487 -0.006 0.000 1.157 37 N HN 0.091 nan 8.380 nan 0.000 0.465 38 V N 1.606 121.515 119.914 -0.008 0.000 2.638 38 V HA 0.314 4.434 4.120 0.000 0.000 0.306 38 V C -0.547 175.541 176.094 -0.009 0.000 1.052 38 V CA -0.813 61.482 62.300 -0.009 0.000 0.885 38 V CB 1.872 33.689 31.823 -0.010 0.000 0.999 38 V HN 0.320 nan 8.190 nan 0.000 0.424 39 V N 6.327 126.236 119.914 -0.009 0.000 2.407 39 V HA 0.474 4.594 4.120 0.000 0.000 0.278 39 V C -0.205 175.882 176.094 -0.013 0.000 1.037 39 V CA -0.413 61.881 62.300 -0.010 0.000 0.900 39 V CB 1.366 33.184 31.823 -0.008 0.000 0.983 39 V HN 0.624 nan 8.190 nan 0.000 0.459 40 L N 3.813 125.027 121.223 -0.014 0.000 2.298 40 L HA 0.513 4.853 4.340 0.000 0.000 0.284 40 L C -0.109 176.748 176.870 -0.021 0.000 1.013 40 L CA -0.607 54.222 54.840 -0.018 0.000 0.824 40 L CB 1.550 43.598 42.059 -0.018 0.000 1.221 40 L HN 0.503 nan 8.230 nan 0.000 0.418 41 D N 3.353 123.737 120.400 -0.026 0.000 2.399 41 D HA 0.192 4.832 4.640 0.000 0.000 0.241 41 D C -0.410 175.863 176.300 -0.045 0.000 1.133 41 D CA 0.386 54.366 54.000 -0.034 0.000 0.890 41 D CB 0.981 41.758 40.800 -0.039 0.000 1.201 41 D HN 0.356 nan 8.370 nan 0.000 0.432 42 K N 0.277 120.646 120.400 -0.051 0.000 2.340 42 K HA 0.232 4.553 4.320 0.000 0.000 0.244 42 K C 1.072 177.589 176.600 -0.139 0.000 0.973 42 K CA -0.596 55.650 56.287 -0.069 0.000 0.828 42 K CB 1.647 34.133 32.500 -0.023 0.000 1.226 42 K HN 0.397 nan 8.250 nan 0.000 0.437 43 S N 0.660 116.207 115.700 -0.255 0.000 2.428 43 S HA 0.013 4.483 4.470 0.000 0.000 0.230 43 S C 0.302 174.461 174.600 -0.736 0.000 1.014 43 S CA 0.661 58.530 58.200 -0.553 0.000 0.957 43 S CB -0.139 62.587 63.200 -0.789 0.000 0.784 43 S HN 0.369 nan 8.310 nan 0.000 0.499 44 F N 0.982 120.929 119.950 -0.006 0.000 2.578 44 F HA 0.695 5.222 4.527 0.000 0.000 0.311 44 F C 0.916 176.712 175.800 -0.006 0.000 1.094 44 F CA -0.384 57.613 58.000 -0.006 0.000 0.923 44 F CB 1.436 40.433 39.000 -0.006 0.000 1.230 44 F HN 0.390 nan 8.300 nan 0.000 0.450 45 G N 0.921 109.840 108.800 0.197 0.000 2.693 45 G HA2 0.262 4.222 3.960 0.000 0.000 0.226 45 G HA3 0.262 4.222 3.960 0.000 0.000 0.226 45 G C -0.495 174.440 174.900 0.059 0.000 1.354 45 G CA -0.584 44.578 45.100 0.103 0.000 0.873 45 G HN 1.287 nan 8.290 nan 0.000 0.562 46 A N 0.782 123.625 122.820 0.039 0.000 2.445 46 A HA 0.680 5.000 4.320 0.000 0.000 0.242 46 A C -1.164 176.429 177.584 0.015 0.000 1.075 46 A CA 0.168 52.218 52.037 0.022 0.000 0.777 46 A CB -0.261 18.749 19.000 0.017 0.000 1.013 46 A HN 0.738 nan 8.150 nan 0.000 0.493 47 P HA 0.264 nan 4.420 nan 0.000 0.273 47 P C -0.213 177.087 177.300 -0.001 0.000 1.250 47 P CA -0.066 63.032 63.100 -0.003 0.000 0.793 47 P CB 0.417 32.113 31.700 -0.007 0.000 1.011 48 T N 1.408 115.959 114.554 -0.005 0.000 2.845 48 T HA 0.475 4.825 4.350 0.000 0.000 0.288 48 T C 0.205 174.901 174.700 -0.007 0.000 0.980 48 T CA -0.134 61.963 62.100 -0.005 0.000 1.071 48 T CB -0.054 68.810 68.868 -0.007 0.000 0.941 48 T HN 0.164 nan 8.240 nan 0.000 0.487 49 I N 2.740 123.306 120.570 -0.006 0.000 2.382 49 I HA 0.447 4.617 4.170 0.000 0.000 0.286 49 I C 0.347 176.460 176.117 -0.008 0.000 1.002 49 I CA -0.451 60.845 61.300 -0.006 0.000 1.135 49 I CB 1.755 39.752 38.000 -0.005 0.000 1.288 49 I HN 0.514 nan 8.210 nan 0.000 0.448 50 T N 4.458 119.006 114.554 -0.009 0.000 2.883 50 T HA 0.436 4.786 4.350 0.000 0.000 0.296 50 T C -0.062 174.631 174.700 -0.011 0.000 1.117 50 T CA -0.554 61.540 62.100 -0.011 0.000 1.006 50 T CB 1.746 70.606 68.868 -0.013 0.000 1.191 50 T HN 0.636 nan 8.240 nan 0.000 0.508 51 K N 1.403 121.796 120.400 -0.012 0.000 2.506 51 K HA 0.218 4.538 4.320 0.000 0.000 0.204 51 K C -0.842 175.750 176.600 -0.014 0.000 1.045 51 K CA -0.233 56.047 56.287 -0.012 0.000 1.074 51 K CB 0.557 33.051 32.500 -0.011 0.000 0.842 51 K HN 0.463 nan 8.250 nan 0.000 0.514 52 D N -0.137 120.253 120.400 -0.016 0.000 2.373 52 D HA 0.149 4.790 4.640 0.000 0.000 0.227 52 D C 1.263 177.552 176.300 -0.019 0.000 1.091 52 D CA -0.229 53.760 54.000 -0.019 0.000 0.840 52 D CB 1.320 42.107 40.800 -0.022 0.000 1.060 52 D HN 0.157 nan 8.370 nan 0.000 0.502 53 G N 2.406 111.195 108.800 -0.018 0.000 2.505 53 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 53 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 53 G C 1.469 176.357 174.900 -0.020 0.000 1.145 53 G CA 0.876 45.966 45.100 -0.017 0.000 0.761 53 G HN 0.488 nan 8.290 nan 0.000 0.571 54 V N 0.874 120.773 119.914 -0.025 0.000 2.427 54 V HA -0.158 3.962 4.120 0.000 0.000 0.248 54 V C 3.078 179.156 176.094 -0.026 0.000 1.051 54 V CA 2.124 64.407 62.300 -0.028 0.000 1.048 54 V CB -0.372 31.431 31.823 -0.033 0.000 0.666 54 V HN 0.371 nan 8.190 nan 0.000 0.456 55 S N -0.080 115.605 115.700 -0.024 0.000 2.382 55 S HA -0.150 4.320 4.470 0.000 0.000 0.228 55 S C 2.012 176.599 174.600 -0.021 0.000 1.027 55 S CA 1.434 59.620 58.200 -0.022 0.000 0.991 55 S CB -0.151 63.037 63.200 -0.020 0.000 0.823 55 S HN 0.402 nan 8.310 nan 0.000 0.469 56 V N 2.073 121.975 119.914 -0.019 0.000 2.270 56 V HA -0.172 3.948 4.120 0.000 0.000 0.245 56 V C 2.699 178.782 176.094 -0.019 0.000 1.043 56 V CA 1.664 63.954 62.300 -0.018 0.000 1.014 56 V CB -1.284 30.531 31.823 -0.015 0.000 0.645 56 V HN 0.532 nan 8.190 nan 0.000 0.447 57 A N -0.055 122.754 122.820 -0.019 0.000 1.908 57 A HA -0.263 4.057 4.320 0.000 0.000 0.218 57 A C 2.359 179.929 177.584 -0.023 0.000 1.181 57 A CA 1.941 53.966 52.037 -0.020 0.000 0.627 57 A CB -0.584 18.403 19.000 -0.022 0.000 0.818 57 A HN 0.493 nan 8.150 nan 0.000 0.445 58 R N -0.536 119.949 120.500 -0.025 0.000 2.127 58 R HA -0.124 4.216 4.340 0.000 0.000 0.238 58 R C 1.543 177.827 176.300 -0.026 0.000 1.134 58 R CA 1.364 57.448 56.100 -0.027 0.000 0.975 58 R CB -0.199 30.084 30.300 -0.028 0.000 0.865 58 R HN 0.537 nan 8.270 nan 0.000 0.447 59 E N 0.239 120.425 120.200 -0.024 0.000 2.371 59 E HA 0.010 4.360 4.350 0.000 0.000 0.194 59 E C 0.487 177.073 176.600 -0.023 0.000 1.012 59 E CA 0.239 56.624 56.400 -0.025 0.000 0.860 59 E CB 0.206 29.892 29.700 -0.024 0.000 0.811 59 E HN 0.160 nan 8.360 nan 0.000 0.502 60 I N 2.337 122.894 120.570 -0.021 0.000 2.505 60 I HA 0.101 4.271 4.170 0.000 0.000 0.287 60 I C 0.400 176.505 176.117 -0.020 0.000 1.104 60 I CA 0.320 61.609 61.300 -0.019 0.000 1.387 60 I CB -0.251 37.740 38.000 -0.015 0.000 1.404 60 I HN -0.037 nan 8.210 nan 0.000 0.528 61 E N 6.983 127.171 120.200 -0.020 0.000 2.321 61 E HA 0.585 4.935 4.350 0.000 0.000 0.278 61 E C -1.662 174.927 176.600 -0.018 0.000 0.902 61 E CA -0.627 55.760 56.400 -0.022 0.000 0.758 61 E CB 2.130 31.815 29.700 -0.026 0.000 1.213 61 E HN 0.440 nan 8.360 nan 0.000 0.426 62 L N 2.964 124.176 121.223 -0.017 0.000 2.322 62 L HA 0.418 4.759 4.340 0.000 0.000 0.269 62 L C 1.378 178.240 176.870 -0.014 0.000 1.012 62 L CA -0.583 54.250 54.840 -0.011 0.000 0.815 62 L CB 1.570 43.628 42.059 -0.001 0.000 1.295 62 L HN 0.744 nan 8.230 nan 0.000 0.438 63 E N 0.391 120.587 120.200 -0.008 0.000 2.051 63 E HA -0.148 4.203 4.350 0.000 0.000 0.189 63 E C 0.450 177.048 176.600 -0.004 0.000 0.979 63 E CA 0.382 56.777 56.400 -0.008 0.000 0.803 63 E CB 0.281 29.979 29.700 -0.003 0.000 0.761 63 E HN 0.658 nan 8.360 nan 0.000 0.451 64 D N 0.762 121.171 120.400 0.015 0.000 2.401 64 D HA -0.067 4.573 4.640 0.000 0.000 0.254 64 D C 0.688 176.994 176.300 0.011 0.000 1.192 64 D CA 0.082 54.107 54.000 0.041 0.000 0.885 64 D CB 0.971 41.818 40.800 0.078 0.000 1.147 64 D HN 0.044 nan 8.370 nan 0.000 0.478 65 K N 3.620 123.989 120.400 -0.051 0.000 2.103 65 K HA -0.162 4.158 4.320 0.000 0.000 0.207 65 K C 1.926 178.378 176.600 -0.247 0.000 1.048 65 K CA 1.158 57.324 56.287 -0.201 0.000 0.930 65 K CB -0.301 31.981 32.500 -0.364 0.000 0.716 65 K HN 0.493 nan 8.250 nan 0.000 0.444 66 F N 1.746 121.684 119.950 -0.021 0.000 2.163 66 F HA -0.048 4.479 4.527 0.000 0.000 0.297 66 F C 2.399 178.187 175.800 -0.020 0.000 1.094 66 F CA 1.006 58.991 58.000 -0.025 0.000 1.290 66 F CB -0.383 38.602 39.000 -0.025 0.000 1.017 66 F HN 0.085 nan 8.300 nan 0.000 0.483 67 E N -0.003 120.297 120.200 0.166 0.000 2.110 67 E HA -0.249 4.101 4.350 0.000 0.000 0.193 67 E C 1.809 178.433 176.600 0.041 0.000 0.988 67 E CA 1.268 57.719 56.400 0.086 0.000 0.804 67 E CB -0.328 29.411 29.700 0.064 0.000 0.745 67 E HN 0.296 nan 8.360 nan 0.000 0.458 68 N N 0.613 119.321 118.700 0.014 0.000 2.166 68 N HA -0.150 4.590 4.740 0.000 0.000 0.186 68 N C 1.714 177.214 175.510 -0.016 0.000 1.019 68 N CA 1.240 54.282 53.050 -0.013 0.000 0.856 68 N CB 0.022 38.487 38.487 -0.038 0.000 0.993 68 N HN 0.080 nan 8.380 nan 0.000 0.426 69 M N -0.764 118.824 119.600 -0.020 0.000 2.086 69 M HA -0.044 4.436 4.480 0.000 0.000 0.261 69 M C 2.202 178.507 176.300 0.007 0.000 1.067 69 M CA 1.721 57.011 55.300 -0.017 0.000 1.116 69 M CB -0.639 31.949 32.600 -0.021 0.000 1.348 69 M HN 0.314 nan 8.290 nan 0.000 0.407 70 G N -0.091 108.726 108.800 0.028 0.000 2.440 70 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 70 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 70 G C 1.615 176.523 174.900 0.013 0.000 1.154 70 G CA 1.068 46.184 45.100 0.027 0.000 0.767 70 G HN 0.548 nan 8.290 nan 0.000 0.552 71 A N 0.023 122.848 122.820 0.008 0.000 1.873 71 A HA -0.044 4.276 4.320 0.000 0.000 0.215 71 A C 2.418 179.999 177.584 -0.006 0.000 1.186 71 A CA 1.918 53.955 52.037 0.001 0.000 0.616 71 A CB -0.337 18.662 19.000 -0.002 0.000 0.823 71 A HN 0.304 nan 8.150 nan 0.000 0.442 72 Q N -0.540 119.254 119.800 -0.011 0.000 2.167 72 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 72 Q C 2.112 178.104 176.000 -0.013 0.000 0.970 72 Q CA 1.423 57.216 55.803 -0.016 0.000 0.855 72 Q CB -0.557 28.167 28.738 -0.023 0.000 0.911 72 Q HN 0.774 nan 8.270 nan 0.000 0.438 73 M N -0.455 119.142 119.600 -0.006 0.000 2.064 73 M HA -0.123 4.357 4.480 0.000 0.000 0.260 73 M C 2.234 178.535 176.300 0.002 0.000 1.073 73 M CA 1.203 56.502 55.300 -0.000 0.000 1.124 73 M CB -0.466 32.138 32.600 0.007 0.000 1.326 73 M HN 0.061 nan 8.290 nan 0.000 0.410 74 V N 0.279 120.195 119.914 0.004 0.000 2.913 74 V HA -0.221 3.899 4.120 0.000 0.000 0.260 74 V C 2.016 178.108 176.094 -0.003 0.000 1.098 74 V CA 1.745 64.049 62.300 0.007 0.000 1.121 74 V CB -0.506 31.323 31.823 0.010 0.000 0.714 74 V HN 0.406 nan 8.190 nan 0.000 0.487 75 K N -0.345 120.049 120.400 -0.011 0.000 2.209 75 K HA -0.121 4.199 4.320 0.000 0.000 0.204 75 K C 2.036 178.616 176.600 -0.034 0.000 1.048 75 K CA 1.254 57.528 56.287 -0.021 0.000 0.940 75 K CB -0.011 32.475 32.500 -0.022 0.000 0.729 75 K HN 0.449 nan 8.250 nan 0.000 0.451 76 E N 0.107 120.287 120.200 -0.032 0.000 2.268 76 E HA -0.130 4.220 4.350 0.000 0.000 0.195 76 E C 1.878 178.431 176.600 -0.078 0.000 0.995 76 E CA 0.647 57.016 56.400 -0.051 0.000 0.836 76 E CB 0.040 29.723 29.700 -0.030 0.000 0.763 76 E HN 0.107 nan 8.360 nan 0.000 0.491 77 V N 1.542 121.432 119.914 -0.039 0.000 2.237 77 V HA -0.279 3.841 4.120 0.000 0.000 0.245 77 V C 2.473 178.519 176.094 -0.080 0.000 1.046 77 V CA 1.957 64.242 62.300 -0.025 0.000 1.007 77 V CB -0.911 30.929 31.823 0.029 0.000 0.638 77 V HN 0.255 nan 8.190 nan 0.000 0.445 78 A N 0.869 123.656 122.820 -0.055 0.000 1.865 78 A HA -0.263 4.057 4.320 0.000 0.000 0.217 78 A C 2.563 180.086 177.584 -0.101 0.000 1.191 78 A CA 2.893 54.894 52.037 -0.059 0.000 0.623 78 A CB -1.067 17.910 19.000 -0.039 0.000 0.826 78 A HN 0.702 nan 8.150 nan 0.000 0.444 79 S N 0.214 115.849 115.700 -0.107 0.000 2.359 79 S HA -0.248 4.222 4.470 0.000 0.000 0.224 79 S C 1.866 176.348 174.600 -0.197 0.000 1.035 79 S CA 1.680 59.809 58.200 -0.120 0.000 1.018 79 S CB -0.477 62.667 63.200 -0.095 0.000 0.876 79 S HN 0.623 nan 8.310 nan 0.000 0.448 80 K N 1.717 121.921 120.400 -0.327 0.000 2.057 80 K HA 0.121 4.441 4.320 0.000 0.000 0.206 80 K C 2.548 178.719 176.600 -0.715 0.000 1.050 80 K CA 1.125 57.039 56.287 -0.622 0.000 0.935 80 K CB -0.510 31.372 32.500 -1.031 0.000 0.715 80 K HN 0.496 nan 8.250 nan 0.000 0.439 81 A N 1.569 124.084 122.820 -0.510 0.000 2.015 81 A HA -0.177 4.143 4.320 0.000 0.000 0.219 81 A C 1.896 179.443 177.584 -0.062 0.000 1.163 81 A CA 1.579 53.530 52.037 -0.143 0.000 0.646 81 A CB -0.474 18.537 19.000 0.019 0.000 0.806 81 A HN 0.240 nan 8.150 nan 0.000 0.448 82 N N 0.541 119.183 118.700 -0.097 0.000 2.080 82 N HA -0.131 4.609 4.740 0.000 0.000 0.189 82 N C 1.147 176.637 175.510 -0.033 0.000 1.036 82 N CA 1.711 54.730 53.050 -0.053 0.000 0.846 82 N CB -0.300 38.150 38.487 -0.062 0.000 1.015 82 N HN 0.357 nan 8.380 nan 0.000 0.423 83 D N -0.095 120.265 120.400 -0.067 0.000 2.149 83 D HA -0.096 4.544 4.640 0.000 0.000 0.198 83 D C 1.565 177.867 176.300 0.004 0.000 0.990 83 D CA 1.266 55.243 54.000 -0.038 0.000 0.839 83 D CB -0.319 40.439 40.800 -0.069 0.000 0.948 83 D HN 0.431 nan 8.370 nan 0.000 0.460 84 A N 0.165 122.993 122.820 0.014 0.000 1.935 84 A HA 0.300 4.620 4.320 0.000 0.000 0.214 84 A C 2.008 179.654 177.584 0.104 0.000 1.178 84 A CA 1.589 53.681 52.037 0.093 0.000 0.640 84 A CB 0.127 19.264 19.000 0.229 0.000 0.825 84 A HN 0.229 nan 8.150 nan 0.000 0.447 85 A N -2.935 119.951 122.820 0.110 0.000 2.427 85 A HA 0.468 4.788 4.320 0.000 0.000 0.225 85 A C 1.617 179.330 177.584 0.215 0.000 1.257 85 A CA 1.045 53.166 52.037 0.140 0.000 0.985 85 A CB -0.269 18.802 19.000 0.118 0.000 1.136 85 A HN 1.824 nan 8.150 nan 0.000 0.538 86 G N -0.423 108.450 108.800 0.123 0.000 2.168 86 G HA2 -0.177 3.783 3.960 0.000 0.000 0.257 86 G HA3 -0.177 3.783 3.960 0.000 0.000 0.257 86 G C -0.181 174.671 174.900 -0.080 0.000 0.997 86 G CA 0.894 45.996 45.100 0.004 0.000 0.708 86 G HN 0.883 nan 8.290 nan 0.000 0.520 87 D N -2.949 117.449 120.400 -0.003 0.000 2.694 87 D HA 0.563 5.203 4.640 0.000 0.000 0.260 87 D C 0.787 177.096 176.300 0.014 0.000 1.250 87 D CA 1.261 55.254 54.000 -0.013 0.000 0.763 87 D CB 0.225 41.025 40.800 -0.001 0.000 1.311 87 D HN 1.395 nan 8.370 nan 0.000 0.420 88 G N 0.351 109.156 108.800 0.008 0.000 2.147 88 G HA2 -0.295 3.666 3.960 0.000 0.000 0.244 88 G HA3 -0.295 3.666 3.960 0.000 0.000 0.244 88 G C 0.965 175.875 174.900 0.017 0.000 1.005 88 G CA 1.622 46.733 45.100 0.018 0.000 0.713 88 G HN 0.945 nan 8.290 nan 0.000 0.515 89 T N -3.479 111.076 114.554 0.001 0.000 2.867 89 T HA -0.049 4.301 4.350 0.000 0.000 0.268 89 T C 2.213 176.913 174.700 -0.000 0.000 1.057 89 T CA 2.404 64.501 62.100 -0.005 0.000 1.136 89 T CB -0.354 68.500 68.868 -0.023 0.000 0.874 89 T HN 0.287 nan 8.240 nan 0.000 0.466 90 T N 1.833 116.386 114.554 -0.002 0.000 2.812 90 T HA -0.037 4.313 4.350 0.000 0.000 0.264 90 T C 2.228 176.932 174.700 0.007 0.000 1.042 90 T CA 1.645 63.745 62.100 -0.000 0.000 1.140 90 T CB -0.822 68.044 68.868 -0.003 0.000 0.870 90 T HN 0.465 nan 8.240 nan 0.000 0.445 91 T N 2.093 116.654 114.554 0.011 0.000 2.746 91 T HA -0.036 4.314 4.350 0.000 0.000 0.267 91 T C 2.384 177.098 174.700 0.024 0.000 1.039 91 T CA 1.175 63.285 62.100 0.017 0.000 1.142 91 T CB -0.495 68.385 68.868 0.020 0.000 0.866 91 T HN 0.422 nan 8.240 nan 0.000 0.444 92 A N 1.139 123.977 122.820 0.031 0.000 1.933 92 A HA -0.110 4.210 4.320 0.000 0.000 0.218 92 A C 2.537 180.142 177.584 0.035 0.000 1.175 92 A CA 1.981 54.045 52.037 0.045 0.000 0.628 92 A CB -1.095 17.942 19.000 0.062 0.000 0.814 92 A HN 0.476 nan 8.150 nan 0.000 0.444 93 T N -0.357 114.209 114.554 0.021 0.000 2.777 93 T HA -0.100 4.250 4.350 0.000 0.000 0.266 93 T C 1.993 176.702 174.700 0.014 0.000 1.040 93 T CA 1.696 63.804 62.100 0.015 0.000 1.141 93 T CB -0.573 68.298 68.868 0.005 0.000 0.868 93 T HN 0.625 nan 8.240 nan 0.000 0.444 94 V N 0.491 120.413 119.914 0.013 0.000 2.548 94 V HA 0.016 4.136 4.120 0.000 0.000 0.249 94 V C 2.159 178.262 176.094 0.014 0.000 1.055 94 V CA 1.302 63.608 62.300 0.011 0.000 1.065 94 V CB -0.940 30.888 31.823 0.008 0.000 0.681 94 V HN 0.439 nan 8.190 nan 0.000 0.462 95 L N 0.678 121.913 121.223 0.019 0.000 2.056 95 L HA -0.021 4.319 4.340 0.000 0.000 0.207 95 L C 3.058 179.941 176.870 0.021 0.000 1.078 95 L CA 1.735 56.588 54.840 0.020 0.000 0.749 95 L CB -0.890 41.184 42.059 0.025 0.000 0.901 95 L HN 0.445 nan 8.230 nan 0.000 0.433 96 A N -0.488 122.347 122.820 0.026 0.000 1.877 96 A HA -0.299 4.021 4.320 0.000 0.000 0.216 96 A C 2.266 179.861 177.584 0.019 0.000 1.186 96 A CA 1.967 54.019 52.037 0.026 0.000 0.620 96 A CB -0.651 18.367 19.000 0.031 0.000 0.822 96 A HN 0.516 nan 8.150 nan 0.000 0.443 97 Q N -0.476 119.333 119.800 0.016 0.000 2.084 97 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 97 Q C 2.160 178.166 176.000 0.011 0.000 0.978 97 Q CA 1.726 57.536 55.803 0.012 0.000 0.844 97 Q CB -0.373 28.370 28.738 0.009 0.000 0.898 97 Q HN 0.580 nan 8.270 nan 0.000 0.426 98 A N 0.836 123.662 122.820 0.011 0.000 1.902 98 A HA -0.165 4.155 4.320 0.000 0.000 0.217 98 A C 1.992 179.582 177.584 0.010 0.000 1.181 98 A CA 1.495 53.538 52.037 0.009 0.000 0.623 98 A CB -0.628 18.378 19.000 0.009 0.000 0.818 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 I N -0.542 120.035 120.570 0.012 0.000 2.286 99 I HA -0.202 3.968 4.170 0.000 0.000 0.245 99 I C 2.283 178.407 176.117 0.012 0.000 1.104 99 I CA 1.098 62.405 61.300 0.012 0.000 1.397 99 I CB -0.328 37.680 38.000 0.014 0.000 1.072 99 I HN 0.276 nan 8.210 nan 0.000 0.417 100 I N 0.438 121.016 120.570 0.013 0.000 2.179 100 I HA -0.275 3.895 4.170 0.000 0.000 0.242 100 I C 2.582 178.706 176.117 0.011 0.000 1.088 100 I CA 1.549 62.857 61.300 0.013 0.000 1.357 100 I CB -0.622 37.387 38.000 0.015 0.000 1.051 100 I HN 0.243 nan 8.210 nan 0.000 0.409 101 T N 0.262 114.822 114.554 0.010 0.000 2.652 101 T HA -0.172 4.178 4.350 0.000 0.000 0.267 101 T C 1.820 176.524 174.700 0.007 0.000 1.039 101 T CA 1.357 63.462 62.100 0.008 0.000 1.153 101 T CB -0.187 68.685 68.868 0.007 0.000 0.863 101 T HN 0.281 nan 8.240 nan 0.000 0.428 102 E N 0.579 120.783 120.200 0.007 0.000 2.152 102 E HA 0.016 4.366 4.350 0.000 0.000 0.192 102 E C 2.510 179.114 176.600 0.007 0.000 0.983 102 E CA 0.863 57.267 56.400 0.006 0.000 0.818 102 E CB -0.772 28.932 29.700 0.006 0.000 0.758 102 E HN 0.571 nan 8.360 nan 0.000 0.467 103 G N 1.266 110.071 108.800 0.008 0.000 2.404 103 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 103 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 103 G C 1.695 176.600 174.900 0.008 0.000 1.174 103 G CA 0.352 45.457 45.100 0.008 0.000 0.780 103 G HN 0.186 nan 8.290 nan 0.000 0.537 104 L N -0.228 121.000 121.223 0.009 0.000 2.201 104 L HA 0.014 4.354 4.340 0.000 0.000 0.212 104 L C 2.892 179.766 176.870 0.006 0.000 1.105 104 L CA 0.833 55.677 54.840 0.008 0.000 0.775 104 L CB -0.240 41.824 42.059 0.008 0.000 0.913 104 L HN 0.196 nan 8.230 nan 0.000 0.440 105 K N 0.170 120.573 120.400 0.005 0.000 2.057 105 K HA -0.103 4.217 4.320 0.000 0.000 0.206 105 K C 2.249 178.852 176.600 0.004 0.000 1.050 105 K CA 1.266 57.555 56.287 0.004 0.000 0.935 105 K CB -0.132 32.370 32.500 0.004 0.000 0.715 105 K HN 0.254 nan 8.250 nan 0.000 0.439 106 A N 0.830 123.653 122.820 0.005 0.000 1.930 106 A HA -0.103 4.217 4.320 0.000 0.000 0.217 106 A C 2.276 179.863 177.584 0.005 0.000 1.175 106 A CA 1.213 53.252 52.037 0.005 0.000 0.627 106 A CB -0.485 18.518 19.000 0.005 0.000 0.815 106 A HN 0.069 nan 8.150 nan 0.000 0.443 107 V N -0.217 119.701 119.914 0.007 0.000 2.307 107 V HA -0.226 3.894 4.120 0.000 0.000 0.245 107 V C 3.050 179.148 176.094 0.007 0.000 1.045 107 V CA 1.877 64.182 62.300 0.008 0.000 1.024 107 V CB -1.112 30.717 31.823 0.010 0.000 0.651 107 V HN 0.600 nan 8.190 nan 0.000 0.449 108 A N -0.048 122.775 122.820 0.005 0.000 1.972 108 A HA -0.074 4.246 4.320 0.000 0.000 0.219 108 A C 2.239 179.825 177.584 0.003 0.000 1.169 108 A CA 1.784 53.823 52.037 0.004 0.000 0.635 108 A CB -0.605 18.396 19.000 0.002 0.000 0.810 108 A HN 0.598 nan 8.150 nan 0.000 0.446 109 A N -1.822 120.999 122.820 0.003 0.000 2.239 109 A HA 0.388 4.708 4.320 0.000 0.000 0.209 109 A C 1.758 179.343 177.584 0.002 0.000 1.171 109 A CA 1.272 53.310 52.037 0.002 0.000 0.768 109 A CB -0.929 18.072 19.000 0.002 0.000 0.790 109 A HN 1.887 nan 8.150 nan 0.000 0.478 110 G N -1.999 106.803 108.800 0.003 0.000 2.144 110 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 110 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 110 G C 0.134 175.037 174.900 0.004 0.000 0.988 110 G CA 0.227 45.329 45.100 0.003 0.000 0.659 110 G HN 0.380 nan 8.290 nan 0.000 0.522 111 M N 0.618 120.221 119.600 0.005 0.000 2.255 111 M HA 0.260 4.740 4.480 0.000 0.000 0.336 111 M C 0.730 177.034 176.300 0.006 0.000 1.135 111 M CA -0.594 54.709 55.300 0.005 0.000 1.145 111 M CB 0.513 33.116 32.600 0.005 0.000 1.473 111 M HN 0.144 nan 8.290 nan 0.000 0.462 112 N N 2.754 121.458 118.700 0.006 0.000 2.427 112 N HA 0.064 4.804 4.740 0.000 0.000 0.269 112 N C -2.090 173.425 175.510 0.009 0.000 1.235 112 N CA -1.147 51.908 53.050 0.007 0.000 0.934 112 N CB 0.996 39.486 38.487 0.006 0.000 1.121 112 N HN 0.293 nan 8.380 nan 0.000 0.480 113 P HA -0.153 nan 4.420 nan 0.000 0.216 113 P C 1.662 178.969 177.300 0.011 0.000 1.153 113 P CA 1.391 64.498 63.100 0.012 0.000 0.858 113 P CB 0.212 31.922 31.700 0.015 0.000 0.789 114 M N -0.922 118.684 119.600 0.011 0.000 2.159 114 M HA -0.130 4.350 4.480 0.000 0.000 0.263 114 M C 1.520 177.824 176.300 0.007 0.000 1.063 114 M CA 1.648 56.953 55.300 0.009 0.000 1.110 114 M CB -1.697 30.908 32.600 0.009 0.000 1.374 114 M HN -0.004 nan 8.290 nan 0.000 0.411 115 D N 0.429 120.833 120.400 0.007 0.000 2.123 115 D HA -0.032 4.608 4.640 0.000 0.000 0.200 115 D C 2.339 178.642 176.300 0.005 0.000 0.976 115 D CA 0.894 54.897 54.000 0.005 0.000 0.831 115 D CB -0.113 40.689 40.800 0.005 0.000 0.974 115 D HN 0.314 nan 8.370 nan 0.000 0.469 116 L N 0.847 122.074 121.223 0.006 0.000 2.012 116 L HA -0.216 4.124 4.340 0.000 0.000 0.210 116 L C 2.559 179.432 176.870 0.006 0.000 1.073 116 L CA 1.326 56.170 54.840 0.006 0.000 0.748 116 L CB -0.364 41.699 42.059 0.007 0.000 0.891 116 L HN -0.004 nan 8.230 nan 0.000 0.431 117 K N 0.350 120.754 120.400 0.007 0.000 2.057 117 K HA -0.245 4.075 4.320 0.000 0.000 0.207 117 K C 2.323 178.926 176.600 0.003 0.000 1.049 117 K CA 1.473 57.764 56.287 0.006 0.000 0.931 117 K CB -0.085 32.420 32.500 0.008 0.000 0.714 117 K HN 0.057 nan 8.250 nan 0.000 0.440 118 R N -0.216 120.286 120.500 0.003 0.000 2.091 118 R HA -0.111 4.229 4.340 0.000 0.000 0.238 118 R C 2.300 178.601 176.300 0.001 0.000 1.136 118 R CA 1.873 57.973 56.100 0.001 0.000 0.959 118 R CB -0.637 29.664 30.300 0.002 0.000 0.856 118 R HN 0.425 nan 8.270 nan 0.000 0.437 119 G N 0.649 109.450 108.800 0.002 0.000 2.418 119 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 119 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 119 G C 1.440 176.341 174.900 0.001 0.000 1.158 119 G CA 0.884 45.985 45.100 0.001 0.000 0.771 119 G HN 0.282 nan 8.290 nan 0.000 0.545 120 I N 0.951 121.522 120.570 0.001 0.000 2.226 120 I HA -0.129 4.041 4.170 0.000 0.000 0.245 120 I C 2.280 178.395 176.117 -0.003 0.000 1.100 120 I CA 1.163 62.463 61.300 0.001 0.000 1.374 120 I CB -0.161 37.840 38.000 0.003 0.000 1.057 120 I HN 0.042 nan 8.210 nan 0.000 0.413 121 D N 0.842 121.239 120.400 -0.004 0.000 2.117 121 D HA -0.218 4.422 4.640 0.000 0.000 0.197 121 D C 2.063 178.357 176.300 -0.009 0.000 0.987 121 D CA 1.219 55.214 54.000 -0.009 0.000 0.829 121 D CB -0.206 40.589 40.800 -0.008 0.000 0.961 121 D HN 0.294 nan 8.370 nan 0.000 0.460 122 K N 0.759 121.155 120.400 -0.006 0.000 2.026 122 K HA -0.108 4.212 4.320 0.000 0.000 0.208 122 K C 2.055 178.652 176.600 -0.005 0.000 1.048 122 K CA 1.332 57.616 56.287 -0.006 0.000 0.929 122 K CB -0.057 32.441 32.500 -0.003 0.000 0.713 122 K HN 0.009 nan 8.250 nan 0.000 0.439 123 A N 0.618 123.436 122.820 -0.004 0.000 1.908 123 A HA -0.123 4.197 4.320 0.000 0.000 0.218 123 A C 2.237 179.818 177.584 -0.005 0.000 1.181 123 A CA 1.750 53.786 52.037 -0.003 0.000 0.627 123 A CB -0.656 18.344 19.000 -0.000 0.000 0.818 123 A HN 0.194 nan 8.150 nan 0.000 0.445 124 V N -0.482 119.427 119.914 -0.009 0.000 2.358 124 V HA -0.217 3.903 4.120 0.000 0.000 0.246 124 V C 2.737 178.820 176.094 -0.018 0.000 1.047 124 V CA 2.430 64.721 62.300 -0.015 0.000 1.035 124 V CB -1.262 30.548 31.823 -0.022 0.000 0.658 124 V HN 0.602 nan 8.190 nan 0.000 0.452 125 T N 0.162 114.705 114.554 -0.018 0.000 2.684 125 T HA -0.192 4.158 4.350 0.000 0.000 0.267 125 T C 1.923 176.615 174.700 -0.013 0.000 1.036 125 T CA 1.885 63.974 62.100 -0.018 0.000 1.148 125 T CB -0.274 68.585 68.868 -0.015 0.000 0.863 125 T HN 0.286 nan 8.240 nan 0.000 0.436 126 V N 1.471 121.380 119.914 -0.008 0.000 2.427 126 V HA -0.103 4.017 4.120 0.000 0.000 0.248 126 V C 2.825 178.917 176.094 -0.004 0.000 1.051 126 V CA 1.470 63.767 62.300 -0.005 0.000 1.048 126 V CB -1.161 30.660 31.823 -0.002 0.000 0.666 126 V HN 0.521 nan 8.190 nan 0.000 0.456 127 A N -0.073 122.744 122.820 -0.004 0.000 1.902 127 A HA -0.161 4.159 4.320 0.000 0.000 0.217 127 A C 2.401 179.983 177.584 -0.004 0.000 1.181 127 A CA 2.077 54.112 52.037 -0.002 0.000 0.623 127 A CB -0.682 18.316 19.000 -0.002 0.000 0.818 127 A HN 0.328 nan 8.150 nan 0.000 0.443 128 V N 0.127 120.035 119.914 -0.010 0.000 2.343 128 V HA -0.284 3.836 4.120 0.000 0.000 0.247 128 V C 2.416 178.505 176.094 -0.008 0.000 1.051 128 V CA 2.356 64.648 62.300 -0.012 0.000 1.036 128 V CB -0.880 30.929 31.823 -0.023 0.000 0.654 128 V HN 0.657 nan 8.190 nan 0.000 0.451 129 E N -0.142 120.054 120.200 -0.007 0.000 2.058 129 E HA -0.289 4.061 4.350 0.000 0.000 0.194 129 E C 2.248 178.848 176.600 -0.000 0.000 0.997 129 E CA 1.488 57.886 56.400 -0.004 0.000 0.801 129 E CB -0.176 29.521 29.700 -0.004 0.000 0.746 129 E HN 0.526 nan 8.360 nan 0.000 0.450 130 E N 0.801 121.002 120.200 0.001 0.000 2.153 130 E HA -0.177 4.173 4.350 0.000 0.000 0.194 130 E C 1.791 178.395 176.600 0.006 0.000 0.988 130 E CA 0.520 56.922 56.400 0.005 0.000 0.811 130 E CB -0.102 29.601 29.700 0.006 0.000 0.746 130 E HN 0.107 nan 8.360 nan 0.000 0.466 131 L N 0.614 121.840 121.223 0.005 0.000 2.093 131 L HA -0.057 4.283 4.340 0.000 0.000 0.208 131 L C 1.846 178.720 176.870 0.006 0.000 1.085 131 L CA 1.751 56.594 54.840 0.007 0.000 0.755 131 L CB -0.248 41.813 42.059 0.004 0.000 0.904 131 L HN 0.007 nan 8.230 nan 0.000 0.435 132 K N -0.959 119.443 120.400 0.004 0.000 2.097 132 K HA -0.067 4.253 4.320 0.000 0.000 0.205 132 K C 2.058 178.662 176.600 0.006 0.000 1.050 132 K CA 1.118 57.407 56.287 0.004 0.000 0.938 132 K CB -0.275 32.225 32.500 0.001 0.000 0.718 132 K HN 0.409 nan 8.250 nan 0.000 0.442 133 A N 1.310 124.134 122.820 0.006 0.000 1.930 133 A HA -0.102 4.218 4.320 0.000 0.000 0.217 133 A C 1.998 179.588 177.584 0.010 0.000 1.175 133 A CA 1.193 53.235 52.037 0.007 0.000 0.627 133 A CB -0.487 18.518 19.000 0.007 0.000 0.815 133 A HN 0.163 nan 8.150 nan 0.000 0.443 134 L N -0.396 120.834 121.223 0.011 0.000 2.418 134 L HA 0.042 4.382 4.340 0.000 0.000 0.218 134 L C 1.359 178.238 176.870 0.014 0.000 1.125 134 L CA 0.068 54.917 54.840 0.015 0.000 0.835 134 L CB -0.377 41.693 42.059 0.017 0.000 0.953 134 L HN 0.305 nan 8.230 nan 0.000 0.454 135 S N 0.425 116.132 115.700 0.012 0.000 2.546 135 S HA 0.136 4.606 4.470 0.000 0.000 0.290 135 S C -0.121 174.485 174.600 0.011 0.000 1.290 135 S CA -0.383 57.824 58.200 0.011 0.000 1.069 135 S CB 0.545 63.751 63.200 0.009 0.000 0.846 135 S HN -0.024 nan 8.310 nan 0.000 0.495 136 V N 8.699 128.620 119.914 0.011 0.000 2.394 136 V HA 0.377 4.497 4.120 0.000 0.000 0.282 136 V C -2.014 174.085 176.094 0.009 0.000 1.031 136 V CA -1.892 60.415 62.300 0.010 0.000 0.881 136 V CB 1.410 33.240 31.823 0.012 0.000 0.982 136 V HN 0.764 nan 8.190 nan 0.000 0.451 137 P HA 0.110 nan 4.420 nan 0.000 0.269 137 P C -0.564 176.739 177.300 0.005 0.000 1.215 137 P CA -0.155 62.949 63.100 0.006 0.000 0.780 137 P CB 0.427 32.130 31.700 0.005 0.000 0.898 138 C N 2.492 121.795 119.300 0.004 0.000 3.445 138 C HA 0.383 4.843 4.460 0.000 0.000 0.213 138 C C 1.289 176.280 174.990 0.002 0.000 1.319 138 C CA 0.108 59.128 59.018 0.003 0.000 1.402 138 C CB -1.563 26.179 27.740 0.003 0.000 1.819 138 C HN 0.531 nan 8.230 nan 0.000 0.491 139 S N 1.035 116.737 115.700 0.002 0.000 2.517 139 S HA 0.065 4.535 4.470 0.000 0.000 0.228 139 S C 0.573 175.173 174.600 0.001 0.000 1.060 139 S CA 0.286 58.486 58.200 0.001 0.000 0.937 139 S CB -0.131 63.069 63.200 0.001 0.000 0.840 139 S HN 0.940 nan 8.310 nan 0.000 0.546 140 D N 1.884 122.285 120.400 0.002 0.000 2.357 140 D HA 0.068 4.709 4.640 0.000 0.000 0.242 140 D C 1.016 177.316 176.300 0.001 0.000 1.153 140 D CA 0.419 54.420 54.000 0.001 0.000 0.918 140 D CB 0.995 41.796 40.800 0.002 0.000 1.181 140 D HN 0.271 nan 8.370 nan 0.000 0.435 141 S N 0.929 116.630 115.700 0.001 0.000 2.419 141 S HA -0.261 4.209 4.470 0.000 0.000 0.235 141 S C 1.683 176.284 174.600 0.001 0.000 1.019 141 S CA 1.039 59.239 58.200 0.001 0.000 0.982 141 S CB -0.332 62.869 63.200 0.001 0.000 0.789 141 S HN 0.644 nan 8.310 nan 0.000 0.490 142 K N 1.722 122.124 120.400 0.002 0.000 2.025 142 K HA 0.001 4.321 4.320 0.000 0.000 0.207 142 K C 2.398 179.000 176.600 0.003 0.000 1.049 142 K CA 1.151 57.440 56.287 0.002 0.000 0.933 142 K CB -0.690 31.812 32.500 0.003 0.000 0.714 142 K HN 0.415 nan 8.250 nan 0.000 0.438 143 A N 1.664 124.486 122.820 0.003 0.000 1.883 143 A HA -0.162 4.158 4.320 0.000 0.000 0.217 143 A C 2.126 179.712 177.584 0.003 0.000 1.186 143 A CA 1.688 53.727 52.037 0.004 0.000 0.624 143 A CB -0.700 18.302 19.000 0.004 0.000 0.822 143 A HN 0.379 nan 8.150 nan 0.000 0.444 144 I N -0.234 120.338 120.570 0.002 0.000 2.208 144 I HA -0.334 3.836 4.170 0.000 0.000 0.245 144 I C 2.967 179.086 176.117 0.003 0.000 1.097 144 I CA 1.195 62.497 61.300 0.002 0.000 1.363 144 I CB -0.427 37.573 38.000 0.001 0.000 1.051 144 I HN 0.388 nan 8.210 nan 0.000 0.413 145 A N 0.128 122.950 122.820 0.003 0.000 1.902 145 A HA -0.248 4.073 4.320 0.000 0.000 0.217 145 A C 2.263 179.849 177.584 0.003 0.000 1.181 145 A CA 1.526 53.564 52.037 0.003 0.000 0.623 145 A CB -0.588 18.414 19.000 0.002 0.000 0.818 145 A HN 0.456 nan 8.150 nan 0.000 0.443 146 Q N -0.536 119.266 119.800 0.003 0.000 1.993 146 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 146 Q C 2.186 178.189 176.000 0.004 0.000 0.984 146 Q CA 1.858 57.663 55.803 0.003 0.000 0.837 146 Q CB -0.414 28.326 28.738 0.003 0.000 0.902 146 Q HN 0.466 nan 8.270 nan 0.000 0.423 147 V N 0.509 120.427 119.914 0.005 0.000 2.332 147 V HA -0.258 3.862 4.120 0.000 0.000 0.248 147 V C 2.201 178.300 176.094 0.009 0.000 1.055 147 V CA 2.033 64.338 62.300 0.007 0.000 1.038 147 V CB -1.229 30.599 31.823 0.009 0.000 0.651 147 V HN 0.586 nan 8.190 nan 0.000 0.450 148 G N -0.725 108.080 108.800 0.008 0.000 2.418 148 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 148 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 148 G C 1.684 176.589 174.900 0.007 0.000 1.158 148 G CA 1.470 46.576 45.100 0.010 0.000 0.771 148 G HN 0.478 nan 8.290 nan 0.000 0.545 149 T N 1.458 116.015 114.554 0.005 0.000 2.708 149 T HA -0.059 4.291 4.350 0.000 0.000 0.266 149 T C 2.390 177.091 174.700 0.001 0.000 1.037 149 T CA 1.048 63.149 62.100 0.002 0.000 1.146 149 T CB -0.183 68.686 68.868 0.001 0.000 0.865 149 T HN 0.242 nan 8.240 nan 0.000 0.435 150 I N 1.317 121.888 120.570 0.001 0.000 2.208 150 I HA -0.170 4.000 4.170 0.000 0.000 0.245 150 I C 2.490 178.608 176.117 0.001 0.000 1.097 150 I CA 1.086 62.386 61.300 -0.001 0.000 1.363 150 I CB -0.386 37.614 38.000 -0.000 0.000 1.051 150 I HN 0.184 nan 8.210 nan 0.000 0.413 151 S N 0.561 116.264 115.700 0.006 0.000 2.481 151 S HA 0.046 4.516 4.470 0.000 0.000 0.231 151 S C 1.616 176.220 174.600 0.006 0.000 0.996 151 S CA 0.899 59.104 58.200 0.009 0.000 0.942 151 S CB -0.067 63.145 63.200 0.020 0.000 0.768 151 S HN 0.511 nan 8.310 nan 0.000 0.520 152 A N 1.389 124.211 122.820 0.004 0.000 2.507 152 A HA 0.446 4.766 4.320 0.000 0.000 0.270 152 A C 0.633 178.216 177.584 -0.001 0.000 1.318 152 A CA -0.333 51.706 52.037 0.003 0.000 0.924 152 A CB -0.568 18.434 19.000 0.004 0.000 1.061 152 A HN 0.386 nan 8.150 nan 0.000 0.516 153 N N -0.441 118.257 118.700 -0.003 0.000 2.780 153 N HA -0.218 4.522 4.740 0.000 0.000 0.247 153 N C 0.210 175.717 175.510 -0.006 0.000 1.076 153 N CA 1.084 54.130 53.050 -0.007 0.000 0.688 153 N CB -1.926 36.557 38.487 -0.007 0.000 0.957 153 N HN 0.517 nan 8.380 nan 0.000 0.551 154 S N -1.648 114.049 115.700 -0.005 0.000 3.490 154 S HA -0.232 4.238 4.470 0.000 0.000 0.301 154 S C -0.318 174.280 174.600 -0.003 0.000 1.233 154 S CA 0.812 59.009 58.200 -0.005 0.000 0.914 154 S CB -1.066 62.130 63.200 -0.007 0.000 1.047 154 S HN 0.739 nan 8.310 nan 0.000 0.602 155 D N 1.610 122.009 120.400 -0.002 0.000 2.453 155 D HA 0.202 4.842 4.640 0.000 0.000 0.223 155 D C 1.117 177.417 176.300 -0.000 0.000 1.183 155 D CA -0.178 53.821 54.000 -0.001 0.000 0.933 155 D CB 0.295 41.095 40.800 -0.001 0.000 1.038 155 D HN 0.492 nan 8.370 nan 0.000 0.513 156 E N 0.990 121.189 120.200 -0.001 0.000 2.333 156 E HA -0.155 4.195 4.350 0.000 0.000 0.200 156 E C 1.317 177.918 176.600 0.001 0.000 1.010 156 E CA 0.965 57.365 56.400 0.000 0.000 0.841 156 E CB 0.319 30.019 29.700 -0.000 0.000 0.757 156 E HN 0.461 nan 8.360 nan 0.000 0.508 157 T N 0.581 115.136 114.554 0.001 0.000 2.668 157 T HA -0.124 4.226 4.350 0.000 0.000 0.262 157 T C 2.107 176.808 174.700 0.002 0.000 1.045 157 T CA 1.183 63.284 62.100 0.001 0.000 1.152 157 T CB -0.235 68.633 68.868 0.000 0.000 0.864 157 T HN 0.006 nan 8.240 nan 0.000 0.419 158 V N 1.556 121.471 119.914 0.002 0.000 2.469 158 V HA -0.147 3.973 4.120 0.000 0.000 0.251 158 V C 2.798 178.895 176.094 0.004 0.000 1.064 158 V CA 1.922 64.224 62.300 0.004 0.000 1.066 158 V CB -1.398 30.427 31.823 0.005 0.000 0.667 158 V HN 0.627 nan 8.190 nan 0.000 0.461 159 G N -0.370 108.432 108.800 0.004 0.000 2.402 159 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 159 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 159 G C 1.630 176.531 174.900 0.003 0.000 1.162 159 G CA 1.016 46.118 45.100 0.004 0.000 0.777 159 G HN 0.519 nan 8.290 nan 0.000 0.539 160 K N -0.002 120.399 120.400 0.002 0.000 2.025 160 K HA 0.074 4.394 4.320 0.000 0.000 0.207 160 K C 2.500 179.101 176.600 0.002 0.000 1.049 160 K CA 0.670 56.958 56.287 0.002 0.000 0.933 160 K CB -0.298 32.202 32.500 0.001 0.000 0.714 160 K HN 0.310 nan 8.250 nan 0.000 0.438 161 L N 1.079 122.303 121.223 0.002 0.000 1.971 161 L HA -0.266 4.074 4.340 0.000 0.000 0.215 161 L C 2.503 179.375 176.870 0.002 0.000 1.072 161 L CA 1.675 56.517 54.840 0.002 0.000 0.758 161 L CB -0.467 41.593 42.059 0.003 0.000 0.889 161 L HN 0.279 nan 8.230 nan 0.000 0.433 162 I N -0.447 120.125 120.570 0.003 0.000 2.208 162 I HA -0.325 3.845 4.170 0.000 0.000 0.245 162 I C 2.752 178.870 176.117 0.001 0.000 1.097 162 I CA 1.259 62.561 61.300 0.003 0.000 1.363 162 I CB -0.532 37.471 38.000 0.005 0.000 1.051 162 I HN 0.267 nan 8.210 nan 0.000 0.413 163 A N 0.502 123.323 122.820 0.001 0.000 1.933 163 A HA -0.207 4.113 4.320 0.000 0.000 0.218 163 A C 2.218 179.802 177.584 -0.000 0.000 1.175 163 A CA 1.641 53.678 52.037 0.000 0.000 0.628 163 A CB -0.506 18.494 19.000 0.001 0.000 0.814 163 A HN 0.473 nan 8.150 nan 0.000 0.444 164 E N -0.199 120.002 120.200 0.000 0.000 2.072 164 E HA -0.047 4.303 4.350 0.000 0.000 0.190 164 E C 2.334 178.934 176.600 -0.000 0.000 0.982 164 E CA 0.809 57.209 56.400 0.000 0.000 0.803 164 E CB -0.299 29.401 29.700 0.000 0.000 0.755 164 E HN 0.597 nan 8.360 nan 0.000 0.453 165 A N 1.382 124.201 122.820 -0.000 0.000 1.908 165 A HA -0.180 4.140 4.320 0.000 0.000 0.218 165 A C 2.163 179.745 177.584 -0.002 0.000 1.181 165 A CA 1.425 53.462 52.037 -0.001 0.000 0.627 165 A CB -0.448 18.551 19.000 -0.001 0.000 0.818 165 A HN 0.143 nan 8.150 nan 0.000 0.445 166 M N -1.200 118.399 119.600 -0.003 0.000 2.419 166 M HA -0.079 4.401 4.480 0.000 0.000 0.264 166 M C 1.622 177.920 176.300 -0.003 0.000 1.082 166 M CA 1.507 56.805 55.300 -0.004 0.000 1.119 166 M CB -0.351 32.246 32.600 -0.005 0.000 1.398 166 M HN 0.466 nan 8.290 nan 0.000 0.453 167 D N 0.573 120.972 120.400 -0.002 0.000 2.234 167 D HA -0.098 4.542 4.640 0.000 0.000 0.205 167 D C 2.003 178.302 176.300 -0.001 0.000 0.962 167 D CA 1.005 55.004 54.000 -0.001 0.000 0.855 167 D CB 0.381 41.180 40.800 -0.001 0.000 0.951 167 D HN -0.001 nan 8.370 nan 0.000 0.500 168 K N -0.053 120.346 120.400 -0.001 0.000 1.995 168 K HA 0.002 4.322 4.320 0.000 0.000 0.207 168 K C 1.992 178.591 176.600 -0.001 0.000 1.041 168 K CA 1.280 57.567 56.287 -0.001 0.000 0.942 168 K CB -0.715 31.785 32.500 -0.001 0.000 0.731 168 K HN 0.238 nan 8.250 nan 0.000 0.439 169 V N -1.834 118.079 119.914 -0.002 0.000 3.596 169 V HA 0.358 4.478 4.120 0.000 0.000 0.289 169 V C 0.534 176.626 176.094 -0.003 0.000 1.336 169 V CA 0.183 62.482 62.300 -0.002 0.000 1.137 169 V CB -0.739 31.083 31.823 -0.002 0.000 0.966 169 V HN 0.421 nan 8.190 nan 0.000 0.428 170 G N 2.037 110.835 108.800 -0.003 0.000 2.721 170 G HA2 -0.198 3.763 3.960 0.000 0.000 0.686 170 G HA3 -0.198 3.763 3.960 0.000 0.000 0.686 170 G C 0.165 175.062 174.900 -0.006 0.000 1.236 170 G CA -0.093 45.005 45.100 -0.004 0.000 0.786 170 G HN 0.755 nan 8.290 nan 0.000 0.616 171 K N -0.032 120.364 120.400 -0.006 0.000 2.519 171 K HA 0.006 4.326 4.320 0.000 0.000 0.196 171 K C 0.986 177.579 176.600 -0.013 0.000 1.041 171 K CA 1.619 57.900 56.287 -0.009 0.000 0.954 171 K CB 0.295 32.790 32.500 -0.008 0.000 0.774 171 K HN 0.429 nan 8.250 nan 0.000 0.480 172 E N 1.134 121.328 120.200 -0.010 0.000 2.498 172 E HA 0.092 4.442 4.350 0.000 0.000 0.203 172 E C 0.811 177.405 176.600 -0.010 0.000 1.013 172 E CA 0.097 56.490 56.400 -0.011 0.000 0.927 172 E CB 0.797 30.493 29.700 -0.007 0.000 1.012 172 E HN 0.418 nan 8.360 nan 0.000 0.482 173 G N 0.945 109.739 108.800 -0.009 0.000 2.599 173 G HA2 0.292 4.252 3.960 0.000 0.000 0.264 173 G HA3 0.292 4.252 3.960 0.000 0.000 0.264 173 G C 0.160 175.054 174.900 -0.010 0.000 1.200 173 G CA -0.470 44.626 45.100 -0.006 0.000 0.896 173 G HN -0.066 nan 8.290 nan 0.000 0.536 174 V N 0.636 120.546 119.914 -0.006 0.000 2.583 174 V HA 0.383 4.503 4.120 0.000 0.000 0.287 174 V C 0.337 176.426 176.094 -0.008 0.000 1.051 174 V CA 0.184 62.479 62.300 -0.009 0.000 1.010 174 V CB 0.744 32.565 31.823 -0.003 0.000 0.988 174 V HN 0.449 nan 8.190 nan 0.000 0.478 175 I N 3.433 123.996 120.570 -0.011 0.000 2.656 175 I HA 0.516 4.686 4.170 0.000 0.000 0.292 175 I C -0.305 175.808 176.117 -0.006 0.000 1.144 175 I CA -0.194 61.102 61.300 -0.007 0.000 1.038 175 I CB 2.611 40.606 38.000 -0.008 0.000 1.244 175 I HN 0.583 nan 8.210 nan 0.000 0.420 176 T N 4.309 118.861 114.554 -0.003 0.000 2.901 176 T HA 0.664 5.014 4.350 0.000 0.000 0.293 176 T C -0.787 173.915 174.700 0.002 0.000 1.084 176 T CA -0.688 61.412 62.100 -0.000 0.000 1.008 176 T CB 2.597 71.464 68.868 -0.002 0.000 1.170 176 T HN 0.448 nan 8.240 nan 0.000 0.509 177 V N -0.667 119.250 119.914 0.005 0.000 2.588 177 V HA 0.844 4.964 4.120 0.000 0.000 0.304 177 V C -0.998 175.099 176.094 0.004 0.000 1.042 177 V CA -0.791 61.512 62.300 0.005 0.000 0.877 177 V CB 1.699 33.527 31.823 0.009 0.000 0.996 177 V HN 0.934 nan 8.190 nan 0.000 0.425 178 E N 1.987 122.188 120.200 0.002 0.000 2.392 178 E HA 0.422 4.772 4.350 0.000 0.000 0.269 178 E C -1.439 175.161 176.600 0.001 0.000 0.924 178 E CA -1.045 55.355 56.400 0.001 0.000 0.784 178 E CB 1.894 31.593 29.700 -0.001 0.000 1.292 178 E HN 0.788 nan 8.360 nan 0.000 0.447 179 D N 1.039 121.439 120.400 0.000 0.000 2.449 179 D HA 0.096 4.736 4.640 0.000 0.000 0.236 179 D C 0.206 176.505 176.300 -0.001 0.000 1.149 179 D CA 0.491 54.491 54.000 -0.000 0.000 0.878 179 D CB 0.899 41.698 40.800 -0.001 0.000 1.198 179 D HN 0.489 nan 8.370 nan 0.000 0.446 180 G N -0.301 108.499 108.800 -0.001 0.000 2.562 180 G HA2 0.243 4.203 3.960 0.000 0.000 0.275 180 G HA3 0.243 4.203 3.960 0.000 0.000 0.275 180 G C 1.105 176.005 174.900 -0.002 0.000 1.196 180 G CA -0.198 44.902 45.100 -0.001 0.000 0.908 180 G HN 0.449 nan 8.290 nan 0.000 0.524 181 T N -3.088 111.465 114.554 -0.002 0.000 3.055 181 T HA 0.397 4.747 4.350 0.000 0.000 0.265 181 T C 1.102 175.801 174.700 -0.002 0.000 1.111 181 T CA 0.786 62.885 62.100 -0.002 0.000 1.118 181 T CB -0.009 68.857 68.868 -0.002 0.000 0.909 181 T HN 2.081 nan 8.240 nan 0.000 0.501 182 G N 1.531 110.330 108.800 -0.001 0.000 3.084 182 G HA2 0.349 4.309 3.960 0.000 0.000 0.543 182 G HA3 0.349 4.309 3.960 0.000 0.000 0.543 182 G C -0.813 174.086 174.900 -0.001 0.000 1.239 182 G CA -0.679 44.420 45.100 -0.001 0.000 1.190 182 G HN 0.759 nan 8.290 nan 0.000 0.549 183 L N 0.895 122.118 121.223 -0.001 0.000 0.809 183 L HA -0.152 4.188 4.340 0.000 0.000 0.364 183 L C 0.284 177.153 176.870 -0.001 0.000 1.004 183 L CA 2.154 56.994 54.840 -0.001 0.000 1.222 183 L CB -0.714 41.344 42.059 -0.001 0.000 0.271 183 L HN 1.969 nan 8.230 nan 0.000 0.176 184 Q N 2.007 121.806 119.800 -0.001 0.000 3.203 184 Q HA -0.090 4.250 4.340 0.000 0.000 0.033 184 Q C -0.668 175.332 176.000 -0.000 0.000 1.693 184 Q CA 0.967 56.770 55.803 -0.000 0.000 0.254 184 Q CB -0.119 28.619 28.738 -0.000 0.000 0.583 184 Q HN 0.670 nan 8.270 nan 0.000 0.322 185 D N 2.586 122.986 120.400 -0.000 0.000 2.329 185 D HA 0.285 4.925 4.640 0.000 0.000 0.246 185 D C -0.103 176.197 176.300 -0.000 0.000 1.111 185 D CA 0.092 54.092 54.000 0.000 0.000 0.941 185 D CB 0.812 41.613 40.800 0.001 0.000 1.169 185 D HN 0.313 nan 8.370 nan 0.000 0.441 186 E N 0.172 120.372 120.200 -0.000 0.000 2.256 186 E HA 0.435 4.785 4.350 0.000 0.000 0.268 186 E C -1.156 175.444 176.600 -0.000 0.000 0.877 186 E CA -0.855 55.545 56.400 -0.000 0.000 0.757 186 E CB 2.397 32.096 29.700 -0.001 0.000 1.183 186 E HN 0.060 nan 8.360 nan 0.000 0.418 187 L N 4.362 125.585 121.223 -0.000 0.000 2.372 187 L HA 0.415 4.755 4.340 0.000 0.000 0.273 187 L C -1.786 175.083 176.870 -0.000 0.000 0.989 187 L CA -0.354 54.486 54.840 -0.000 0.000 0.841 187 L CB 1.083 43.143 42.059 0.000 0.000 1.225 187 L HN 0.473 nan 8.230 nan 0.000 0.414 188 D N 4.372 124.772 120.400 -0.000 0.000 2.896 188 D HA 0.321 4.961 4.640 0.000 0.000 0.241 188 D C -0.938 175.362 176.300 -0.000 0.000 1.188 188 D CA -0.465 53.535 54.000 -0.000 0.000 0.879 188 D CB 2.210 43.010 40.800 -0.001 0.000 1.553 188 D HN 0.220 nan 8.370 nan 0.000 0.515 189 V N 1.462 121.377 119.914 0.000 0.000 2.432 189 V HA 0.355 4.475 4.120 0.000 0.000 0.271 189 V C 0.915 177.010 176.094 0.001 0.000 1.046 189 V CA -0.523 61.778 62.300 0.001 0.000 0.945 189 V CB 0.809 32.633 31.823 0.001 0.000 0.992 189 V HN 0.588 nan 8.190 nan 0.000 0.471 190 V N 2.092 122.007 119.914 0.002 0.000 3.204 190 V HA 0.684 4.804 4.120 0.000 0.000 0.316 190 V C -0.147 175.950 176.094 0.005 0.000 1.160 190 V CA -1.017 61.284 62.300 0.003 0.000 1.044 190 V CB 2.114 33.938 31.823 0.002 0.000 1.136 190 V HN 0.642 nan 8.190 nan 0.000 0.455 191 E N 1.577 121.780 120.200 0.006 0.000 2.104 191 E HA 0.590 4.940 4.350 0.000 0.000 0.278 191 E C 0.128 176.736 176.600 0.013 0.000 1.127 191 E CA 0.613 57.018 56.400 0.009 0.000 0.897 191 E CB 0.688 30.392 29.700 0.008 0.000 1.043 191 E HN 1.076 nan 8.360 nan 0.000 0.410 192 G N 1.673 110.484 108.800 0.017 0.000 2.788 192 G HA2 0.738 4.698 3.960 0.000 0.000 0.293 192 G HA3 0.738 4.698 3.960 0.000 0.000 0.293 192 G C -1.058 173.864 174.900 0.037 0.000 1.392 192 G CA -0.567 44.549 45.100 0.026 0.000 0.810 192 G HN 0.382 nan 8.290 nan 0.000 0.508 193 M N -0.385 119.249 119.600 0.057 0.000 2.643 193 M HA 0.526 5.006 4.480 0.000 0.000 0.276 193 M C -2.398 173.968 176.300 0.110 0.000 1.200 193 M CA -0.641 54.709 55.300 0.083 0.000 0.863 193 M CB 2.491 35.152 32.600 0.101 0.000 1.711 193 M HN 0.622 nan 8.290 nan 0.000 0.492 194 Q N 3.330 123.202 119.800 0.119 0.000 2.263 194 Q HA 0.570 4.910 4.340 0.000 0.000 0.266 194 Q C -2.197 173.886 176.000 0.139 0.000 1.002 194 Q CA -0.574 55.267 55.803 0.063 0.000 0.790 194 Q CB 1.901 30.631 28.738 -0.014 0.000 1.272 194 Q HN 0.582 nan 8.270 nan 0.000 0.435 195 F N 0.102 120.046 119.950 -0.010 0.000 2.579 195 F HA 0.551 5.078 4.527 0.000 0.000 0.324 195 F C -0.324 175.468 175.800 -0.013 0.000 1.058 195 F CA -1.282 56.713 58.000 -0.008 0.000 0.944 195 F CB 0.933 39.931 39.000 -0.004 0.000 1.245 195 F HN 0.261 nan 8.300 nan 0.000 0.477 196 D N 3.314 123.786 120.400 0.119 0.000 2.545 196 D HA 0.193 4.833 4.640 0.000 0.000 0.227 196 D C -0.276 176.046 176.300 0.036 0.000 1.150 196 D CA 0.283 54.293 54.000 0.017 0.000 1.046 196 D CB -0.077 40.749 40.800 0.043 0.000 1.098 196 D HN 0.310 nan 8.370 nan 0.000 0.502 197 R N 0.612 121.053 120.500 -0.099 0.000 2.508 197 R HA 0.453 4.793 4.340 0.000 0.000 0.283 197 R C 0.119 176.305 176.300 -0.191 0.000 1.120 197 R CA -0.680 55.394 56.100 -0.044 0.000 0.958 197 R CB 1.909 32.331 30.300 0.203 0.000 1.215 197 R HN 0.286 nan 8.270 nan 0.000 0.427 198 G N 1.108 109.793 108.800 -0.192 0.000 2.613 198 G HA2 0.465 4.425 3.960 0.000 0.000 0.303 198 G HA3 0.465 4.425 3.960 0.000 0.000 0.303 198 G C -0.592 174.167 174.900 -0.234 0.000 1.312 198 G CA -0.584 44.317 45.100 -0.331 0.000 1.036 198 G HN 0.433 nan 8.290 nan 0.000 0.513 199 Y N -1.163 119.140 120.300 0.006 0.000 2.702 199 Y HA 0.233 4.783 4.550 0.000 0.000 0.336 199 Y C 1.112 177.083 175.900 0.117 0.000 1.235 199 Y CA -0.954 57.176 58.100 0.049 0.000 1.492 199 Y CB 0.269 38.818 38.460 0.149 0.000 1.308 199 Y HN 0.176 nan 8.280 nan 0.000 0.589 200 L N 2.939 124.376 121.223 0.356 0.000 2.675 200 L HA 0.107 4.447 4.340 0.000 0.000 0.239 200 L C 0.066 177.194 176.870 0.429 0.000 1.151 200 L CA 0.729 55.763 54.840 0.324 0.000 0.905 200 L CB -1.132 41.076 42.059 0.248 0.000 1.057 200 L HN 0.916 nan 8.230 nan 0.000 0.435 201 S N -3.988 112.063 115.700 0.585 0.000 2.769 201 S HA 0.228 4.698 4.470 0.000 0.000 0.283 201 S C -2.976 171.689 174.600 0.109 0.000 0.936 201 S CA -1.235 57.171 58.200 0.344 0.000 0.893 201 S CB 0.769 64.105 63.200 0.227 0.000 1.125 201 S HN -0.249 nan 8.310 nan 0.000 0.464 202 P HA 0.420 nan 4.420 nan 0.000 0.330 202 P C 0.374 177.366 177.300 -0.514 0.000 1.377 202 P CA 0.566 63.271 63.100 -0.657 0.000 0.793 202 P CB -0.132 31.157 31.700 -0.685 0.000 1.813 203 Y N -4.831 115.272 120.300 -0.329 0.000 2.818 203 Y HA -0.309 4.241 4.550 0.000 0.000 0.487 203 Y C 1.891 177.637 175.900 -0.258 0.000 1.146 203 Y CA 1.527 59.442 58.100 -0.309 0.000 2.839 203 Y CB -3.105 35.108 38.460 -0.411 0.000 0.893 203 Y HN 0.104 nan 8.280 nan 0.000 0.545 204 F N 0.603 120.542 119.950 -0.018 0.000 2.307 204 F HA -0.081 4.446 4.527 0.000 0.000 0.301 204 F C 1.462 177.211 175.800 -0.086 0.000 1.076 204 F CA 0.869 58.849 58.000 -0.034 0.000 1.383 204 F CB -0.612 38.376 39.000 -0.021 0.000 1.055 204 F HN 0.002 nan 8.300 nan 0.000 0.526 205 I N 2.597 123.138 120.570 -0.048 0.000 2.818 205 I HA -0.153 4.017 4.170 0.000 0.000 0.285 205 I C 0.884 176.993 176.117 -0.014 0.000 1.160 205 I CA 0.179 61.430 61.300 -0.081 0.000 1.370 205 I CB -0.131 37.745 38.000 -0.206 0.000 1.440 205 I HN 0.194 nan 8.210 nan 0.000 0.555 206 N N 5.340 124.056 118.700 0.025 0.000 2.373 206 N HA -0.029 4.711 4.740 0.000 0.000 0.181 206 N C 0.104 175.622 175.510 0.014 0.000 1.082 206 N CA 0.360 53.426 53.050 0.027 0.000 0.885 206 N CB 0.258 38.770 38.487 0.041 0.000 0.977 206 N HN 0.444 nan 8.380 nan 0.000 0.462 207 K N 1.046 121.452 120.400 0.011 0.000 2.624 207 K HA 0.242 4.562 4.320 0.000 0.000 0.200 207 K C -2.095 174.505 176.600 0.001 0.000 1.036 207 K CA -1.743 54.549 56.287 0.008 0.000 1.029 207 K CB 2.002 34.511 32.500 0.014 0.000 1.317 207 K HN 0.033 nan 8.250 nan 0.000 0.555 208 P HA -0.166 nan 4.420 nan 0.000 0.226 208 P C 0.233 177.527 177.300 -0.011 0.000 1.146 208 P CA 1.100 64.190 63.100 -0.018 0.000 0.773 208 P CB 0.502 32.188 31.700 -0.024 0.000 0.772 209 E N -0.217 119.980 120.200 -0.005 0.000 2.110 209 E HA -0.081 4.269 4.350 0.000 0.000 0.193 209 E C 1.582 178.180 176.600 -0.004 0.000 0.988 209 E CA 1.613 58.010 56.400 -0.005 0.000 0.804 209 E CB -0.949 28.749 29.700 -0.003 0.000 0.745 209 E HN 0.257 nan 8.360 nan 0.000 0.458 210 T N -1.451 113.106 114.554 0.005 0.000 3.054 210 T HA 0.272 4.622 4.350 0.000 0.000 0.255 210 T C 1.111 175.829 174.700 0.030 0.000 1.035 210 T CA 0.272 62.381 62.100 0.014 0.000 0.941 210 T CB 0.746 69.628 68.868 0.022 0.000 1.026 210 T HN 0.323 nan 8.240 nan 0.000 0.533 211 G N 1.815 110.628 108.800 0.023 0.000 2.258 211 G HA2 -0.058 3.902 3.960 0.000 0.000 0.274 211 G HA3 -0.058 3.902 3.960 0.000 0.000 0.274 211 G C 0.166 175.126 174.900 0.101 0.000 1.021 211 G CA 0.284 45.406 45.100 0.035 0.000 0.798 211 G HN 0.911 nan 8.290 nan 0.000 0.507 212 A N -1.623 121.249 122.820 0.088 0.000 2.387 212 A HA 0.941 5.261 4.320 0.000 0.000 0.298 212 A C -0.246 177.396 177.584 0.097 0.000 1.165 212 A CA -0.213 51.909 52.037 0.143 0.000 0.814 212 A CB 1.932 20.993 19.000 0.101 0.000 1.357 212 A HN 1.155 nan 8.150 nan 0.000 0.443 213 V N 0.688 120.679 119.914 0.128 0.000 2.513 213 V HA 0.569 4.689 4.120 0.000 0.000 0.299 213 V C -0.181 175.949 176.094 0.060 0.000 1.035 213 V CA -0.403 61.953 62.300 0.093 0.000 0.889 213 V CB 1.344 33.245 31.823 0.129 0.000 0.988 213 V HN 0.919 nan 8.190 nan 0.000 0.440 214 E N 4.052 124.277 120.200 0.042 0.000 2.256 214 E HA 0.695 5.045 4.350 0.000 0.000 0.268 214 E C -1.836 174.775 176.600 0.018 0.000 0.877 214 E CA -0.602 55.813 56.400 0.024 0.000 0.757 214 E CB 1.816 31.527 29.700 0.018 0.000 1.183 214 E HN 0.627 nan 8.360 nan 0.000 0.418 215 L N 3.078 124.305 121.223 0.007 0.000 2.381 215 L HA 0.527 4.867 4.340 0.000 0.000 0.268 215 L C -0.549 176.312 176.870 -0.016 0.000 0.997 215 L CA -0.858 53.982 54.840 -0.001 0.000 0.818 215 L CB 2.162 44.220 42.059 -0.002 0.000 1.310 215 L HN 0.517 nan 8.230 nan 0.000 0.416 216 E N 1.040 121.224 120.200 -0.026 0.000 2.158 216 E HA 0.330 4.680 4.350 0.000 0.000 0.271 216 E C -0.483 176.073 176.600 -0.073 0.000 0.911 216 E CA -0.596 55.780 56.400 -0.040 0.000 0.767 216 E CB 1.709 31.392 29.700 -0.030 0.000 1.120 216 E HN 0.604 nan 8.360 nan 0.000 0.405 217 S N 1.970 117.616 115.700 -0.089 0.000 3.550 217 S HA -0.131 4.339 4.470 0.000 0.000 0.372 217 S C -2.156 172.297 174.600 -0.245 0.000 0.966 217 S CA 0.423 58.534 58.200 -0.149 0.000 1.229 217 S CB -1.410 61.706 63.200 -0.141 0.000 0.917 217 S HN 0.488 nan 8.310 nan 0.000 0.496 218 P HA 0.609 nan 4.420 nan 0.000 0.283 218 P C -0.283 176.867 177.300 -0.250 0.000 1.278 218 P CA -0.790 62.184 63.100 -0.209 0.000 0.834 218 P CB 0.634 32.295 31.700 -0.064 0.000 1.150 219 F N -0.006 119.951 119.950 0.011 0.000 2.385 219 F HA 0.415 4.942 4.527 0.000 0.000 0.336 219 F C 0.854 176.660 175.800 0.010 0.000 1.100 219 F CA -0.377 57.629 58.000 0.010 0.000 1.116 219 F CB 0.627 39.632 39.000 0.008 0.000 1.166 219 F HN 0.014 nan 8.300 nan 0.000 0.511 220 I N 4.760 125.460 120.570 0.218 0.000 2.390 220 I HA 0.202 4.372 4.170 0.000 0.000 0.283 220 I C -1.028 175.143 176.117 0.091 0.000 1.016 220 I CA -0.869 60.504 61.300 0.121 0.000 1.151 220 I CB 1.411 39.464 38.000 0.088 0.000 1.293 220 I HN 0.276 nan 8.210 nan 0.000 0.458 221 L N 8.352 129.616 121.223 0.068 0.000 2.315 221 L HA 0.348 4.688 4.340 0.000 0.000 0.283 221 L C -0.588 176.296 176.870 0.023 0.000 1.089 221 L CA 0.272 55.133 54.840 0.036 0.000 0.833 221 L CB 0.430 42.506 42.059 0.027 0.000 1.170 221 L HN 0.478 nan 8.230 nan 0.000 0.442 222 L N 6.897 128.126 121.223 0.010 0.000 2.417 222 L HA 0.533 4.873 4.340 0.000 0.000 0.258 222 L C 0.239 177.104 176.870 -0.009 0.000 1.088 222 L CA -0.379 54.458 54.840 -0.006 0.000 0.975 222 L CB 0.504 42.554 42.059 -0.015 0.000 1.341 222 L HN 0.787 nan 8.230 nan 0.000 0.431 223 A N 0.813 123.631 122.820 -0.004 0.000 2.276 223 A HA 0.253 4.573 4.320 0.000 0.000 0.300 223 A C 0.025 177.606 177.584 -0.005 0.000 1.235 223 A CA -0.429 51.606 52.037 -0.003 0.000 0.867 223 A CB 0.389 19.392 19.000 0.005 0.000 1.137 223 A HN 0.599 nan 8.150 nan 0.000 0.527 224 D N 2.428 122.823 120.400 -0.008 0.000 2.845 224 D HA 0.326 4.966 4.640 0.000 0.000 0.235 224 D C 0.099 176.399 176.300 -0.000 0.000 1.158 224 D CA 0.201 54.196 54.000 -0.009 0.000 0.990 224 D CB -0.602 40.188 40.800 -0.015 0.000 1.094 224 D HN 0.647 nan 8.370 nan 0.000 0.486 225 K N -1.014 119.390 120.400 0.007 0.000 2.809 225 K HA 0.268 4.588 4.320 0.000 0.000 0.293 225 K C -1.225 175.387 176.600 0.020 0.000 1.061 225 K CA -1.169 55.126 56.287 0.013 0.000 0.837 225 K CB 0.653 33.159 32.500 0.010 0.000 1.524 225 K HN -0.190 nan 8.250 nan 0.000 0.370 226 K N 0.945 121.360 120.400 0.024 0.000 2.185 226 K HA 0.421 4.741 4.320 0.000 0.000 0.271 226 K C -0.526 176.091 176.600 0.028 0.000 1.013 226 K CA -0.479 55.825 56.287 0.030 0.000 0.943 226 K CB 0.764 33.283 32.500 0.032 0.000 0.998 226 K HN 0.372 nan 8.250 nan 0.000 0.468 227 I N 2.111 122.701 120.570 0.033 0.000 2.390 227 I HA 0.077 4.247 4.170 0.000 0.000 0.283 227 I C 0.332 176.470 176.117 0.037 0.000 1.016 227 I CA -0.082 61.237 61.300 0.032 0.000 1.151 227 I CB 1.755 39.776 38.000 0.035 0.000 1.293 227 I HN 0.645 nan 8.210 nan 0.000 0.458 228 S N 3.319 119.037 115.700 0.031 0.000 2.566 228 S HA 0.192 4.662 4.470 0.000 0.000 0.234 228 S C 0.685 175.301 174.600 0.027 0.000 1.075 228 S CA -0.016 58.203 58.200 0.030 0.000 0.926 228 S CB 0.232 63.447 63.200 0.026 0.000 0.811 228 S HN 0.581 nan 8.310 nan 0.000 0.518 229 N N 1.950 120.663 118.700 0.023 0.000 2.434 229 N HA 0.287 5.027 4.740 0.000 0.000 0.272 229 N C 0.534 176.056 175.510 0.021 0.000 1.040 229 N CA -0.094 52.968 53.050 0.019 0.000 0.956 229 N CB 1.681 40.176 38.487 0.015 0.000 1.108 229 N HN 0.177 nan 8.380 nan 0.000 0.481 230 I N 2.874 123.456 120.570 0.021 0.000 2.493 230 I HA -0.222 3.948 4.170 0.000 0.000 0.254 230 I C 1.958 178.084 176.117 0.016 0.000 1.160 230 I CA 1.015 62.328 61.300 0.022 0.000 1.445 230 I CB 0.211 38.223 38.000 0.021 0.000 1.086 230 I HN 0.426 nan 8.210 nan 0.000 0.433 231 R N 0.920 121.427 120.500 0.012 0.000 2.134 231 R HA -0.267 4.073 4.340 0.000 0.000 0.248 231 R C 2.017 178.321 176.300 0.007 0.000 1.143 231 R CA 2.375 58.480 56.100 0.008 0.000 0.957 231 R CB -0.633 29.671 30.300 0.007 0.000 0.867 231 R HN 0.567 nan 8.270 nan 0.000 0.441 232 E N -0.090 120.116 120.200 0.009 0.000 2.118 232 E HA -0.191 4.159 4.350 0.000 0.000 0.195 232 E C 2.020 178.623 176.600 0.005 0.000 0.992 232 E CA 1.187 57.591 56.400 0.006 0.000 0.804 232 E CB -0.040 29.666 29.700 0.009 0.000 0.741 232 E HN 0.282 nan 8.360 nan 0.000 0.458 233 M N 0.241 119.848 119.600 0.011 0.000 2.236 233 M HA -0.018 4.462 4.480 0.000 0.000 0.266 233 M C 2.352 178.657 176.300 0.007 0.000 1.070 233 M CA 0.912 56.219 55.300 0.011 0.000 1.137 233 M CB -0.812 31.801 32.600 0.022 0.000 1.378 233 M HN 0.140 nan 8.290 nan 0.000 0.426 234 L N 0.722 121.950 121.223 0.008 0.000 2.058 234 L HA -0.275 4.065 4.340 0.000 0.000 0.226 234 L C -0.176 176.693 176.870 -0.002 0.000 1.089 234 L CA 2.089 56.932 54.840 0.005 0.000 0.799 234 L CB -2.672 39.390 42.059 0.004 0.000 0.900 234 L HN 0.207 nan 8.230 nan 0.000 0.442 235 P HA -0.118 nan 4.420 nan 0.000 0.215 235 P C 1.850 179.135 177.300 -0.025 0.000 1.157 235 P CA 1.556 64.647 63.100 -0.015 0.000 0.863 235 P CB 0.018 31.708 31.700 -0.016 0.000 0.787 236 V N 0.336 120.234 119.914 -0.026 0.000 2.453 236 V HA -0.166 3.954 4.120 0.000 0.000 0.247 236 V C 2.889 178.962 176.094 -0.034 0.000 1.048 236 V CA 1.261 63.535 62.300 -0.043 0.000 1.049 236 V CB -1.237 30.563 31.823 -0.038 0.000 0.672 236 V HN -0.020 nan 8.190 nan 0.000 0.457 237 L N -0.112 121.106 121.223 -0.008 0.000 2.079 237 L HA -0.211 4.129 4.340 0.000 0.000 0.210 237 L C 2.588 179.463 176.870 0.008 0.000 1.081 237 L CA 1.773 56.620 54.840 0.011 0.000 0.752 237 L CB -0.605 41.467 42.059 0.022 0.000 0.896 237 L HN 0.414 nan 8.230 nan 0.000 0.433 238 E N 0.063 120.262 120.200 -0.002 0.000 2.107 238 E HA -0.151 4.199 4.350 0.000 0.000 0.191 238 E C 2.319 178.911 176.600 -0.012 0.000 0.982 238 E CA 0.960 57.359 56.400 -0.001 0.000 0.809 238 E CB -0.148 29.549 29.700 -0.004 0.000 0.756 238 E HN 0.481 nan 8.360 nan 0.000 0.459 239 A N 1.001 123.798 122.820 -0.038 0.000 1.972 239 A HA -0.123 4.197 4.320 0.000 0.000 0.219 239 A C 2.367 179.902 177.584 -0.082 0.000 1.169 239 A CA 1.064 53.059 52.037 -0.070 0.000 0.635 239 A CB -0.309 18.625 19.000 -0.110 0.000 0.810 239 A HN 0.121 nan 8.150 nan 0.000 0.446 240 V N -0.686 119.195 119.914 -0.055 0.000 3.052 240 V HA -0.028 4.092 4.120 0.000 0.000 0.254 240 V C 2.823 178.971 176.094 0.089 0.000 1.100 240 V CA 1.061 63.375 62.300 0.023 0.000 1.112 240 V CB -0.775 31.093 31.823 0.074 0.000 0.738 240 V HN 0.576 nan 8.190 nan 0.000 0.469 241 A N 0.167 123.016 122.820 0.048 0.000 1.908 241 A HA -0.161 4.159 4.320 0.000 0.000 0.218 241 A C 1.582 179.200 177.584 0.057 0.000 1.181 241 A CA 1.338 53.405 52.037 0.050 0.000 0.627 241 A CB -0.206 18.812 19.000 0.030 0.000 0.818 241 A HN 0.543 nan 8.150 nan 0.000 0.445 242 K N -2.976 117.454 120.400 0.049 0.000 2.318 242 K HA 0.469 4.789 4.320 0.000 0.000 0.243 242 K C 1.062 177.722 176.600 0.100 0.000 1.047 242 K CA 0.138 56.458 56.287 0.054 0.000 0.937 242 K CB 0.194 32.713 32.500 0.032 0.000 1.225 242 K HN 0.698 nan 8.250 nan 0.000 0.506 243 A N -0.058 122.822 122.820 0.100 0.000 3.721 243 A HA -0.217 4.103 4.320 0.000 0.000 0.270 243 A C 1.128 178.786 177.584 0.123 0.000 1.036 243 A CA 1.505 53.629 52.037 0.145 0.000 1.102 243 A CB -2.493 16.677 19.000 0.283 0.000 1.100 243 A HN 1.359 nan 8.150 nan 0.000 0.887 244 G N -0.984 107.877 108.800 0.101 0.000 2.395 244 G HA2 -0.260 3.700 3.960 0.000 0.000 0.300 244 G HA3 -0.260 3.700 3.960 0.000 0.000 0.300 244 G C -0.074 174.860 174.900 0.056 0.000 0.998 244 G CA 1.478 46.620 45.100 0.069 0.000 1.046 244 G HN 1.162 nan 8.290 nan 0.000 0.513 245 K N 0.528 120.986 120.400 0.097 0.000 2.316 245 K HA 0.507 4.827 4.320 0.000 0.000 0.251 245 K C -2.275 174.367 176.600 0.071 0.000 0.934 245 K CA -2.072 54.220 56.287 0.008 0.000 0.802 245 K CB 2.890 35.259 32.500 -0.218 0.000 1.171 245 K HN 0.064 nan 8.250 nan 0.000 0.426 246 P HA 0.117 nan 4.420 nan 0.000 0.274 246 P C -1.138 176.214 177.300 0.088 0.000 1.246 246 P CA -0.560 62.570 63.100 0.051 0.000 0.795 246 P CB 0.742 32.453 31.700 0.019 0.000 1.006 247 L N 1.904 123.185 121.223 0.097 0.000 2.386 247 L HA 0.533 4.873 4.340 0.000 0.000 0.271 247 L C -1.314 175.589 176.870 0.054 0.000 0.993 247 L CA -0.979 53.930 54.840 0.115 0.000 0.819 247 L CB 1.576 43.710 42.059 0.125 0.000 1.294 247 L HN 0.169 nan 8.230 nan 0.000 0.414 248 L N 6.175 127.431 121.223 0.055 0.000 2.298 248 L HA 0.581 4.921 4.340 0.000 0.000 0.284 248 L C -1.131 175.754 176.870 0.025 0.000 1.013 248 L CA -0.211 54.639 54.840 0.017 0.000 0.824 248 L CB 1.054 43.133 42.059 0.032 0.000 1.221 248 L HN 0.425 nan 8.230 nan 0.000 0.418 249 I N 7.263 127.828 120.570 -0.009 0.000 2.301 249 I HA 0.240 4.410 4.170 0.000 0.000 0.292 249 I C 0.079 176.208 176.117 0.021 0.000 1.046 249 I CA -0.021 61.283 61.300 0.007 0.000 1.282 249 I CB 0.771 38.769 38.000 -0.003 0.000 1.409 249 I HN 0.577 nan 8.210 nan 0.000 0.484 250 I N 6.212 126.803 120.570 0.034 0.000 2.523 250 I HA 0.380 4.550 4.170 0.000 0.000 0.281 250 I C 0.592 176.718 176.117 0.015 0.000 1.126 250 I CA -0.165 61.160 61.300 0.042 0.000 1.187 250 I CB 0.609 38.629 38.000 0.033 0.000 1.478 250 I HN 0.591 nan 8.210 nan 0.000 0.522 251 A N 3.063 125.898 122.820 0.025 0.000 2.284 251 A HA 0.387 4.707 4.320 0.000 0.000 0.317 251 A C 1.193 178.792 177.584 0.026 0.000 1.120 251 A CA -0.473 51.575 52.037 0.019 0.000 0.900 251 A CB 0.947 19.962 19.000 0.025 0.000 1.319 251 A HN 0.631 nan 8.150 nan 0.000 0.494 252 E N -0.850 119.364 120.200 0.024 0.000 2.209 252 E HA -0.126 4.224 4.350 0.000 0.000 0.196 252 E C -0.523 176.106 176.600 0.047 0.000 0.993 252 E CA 1.505 57.925 56.400 0.033 0.000 0.819 252 E CB 0.107 29.825 29.700 0.031 0.000 0.745 252 E HN 0.647 nan 8.360 nan 0.000 0.477 253 D N -2.263 118.165 120.400 0.047 0.000 2.898 253 D HA 0.031 4.672 4.640 0.000 0.000 0.254 253 D C -1.977 174.357 176.300 0.056 0.000 1.107 253 D CA -0.442 53.591 54.000 0.056 0.000 0.729 253 D CB 1.206 42.038 40.800 0.054 0.000 1.734 253 D HN -0.132 nan 8.370 nan 0.000 0.452 254 V N 3.145 123.101 119.914 0.070 0.000 2.304 254 V HA 0.400 4.520 4.120 0.000 0.000 0.278 254 V C 0.223 176.367 176.094 0.083 0.000 1.018 254 V CA -0.580 61.766 62.300 0.076 0.000 0.814 254 V CB 1.101 32.980 31.823 0.094 0.000 1.021 254 V HN 0.439 nan 8.190 nan 0.000 0.440 255 E N 2.670 122.909 120.200 0.066 0.000 2.345 255 E HA 0.375 4.725 4.350 0.000 0.000 0.259 255 E C 1.452 178.088 176.600 0.061 0.000 1.117 255 E CA 0.152 56.588 56.400 0.060 0.000 0.913 255 E CB 1.016 30.744 29.700 0.046 0.000 1.057 255 E HN 0.661 nan 8.360 nan 0.000 0.432 256 G N 1.639 110.471 108.800 0.054 0.000 2.864 256 G HA2 -0.448 3.512 3.960 0.000 0.000 0.250 256 G HA3 -0.448 3.512 3.960 0.000 0.000 0.250 256 G C 1.294 176.218 174.900 0.040 0.000 1.154 256 G CA 1.440 46.568 45.100 0.046 0.000 0.755 256 G HN 0.669 nan 8.290 nan 0.000 0.697 257 E N 1.049 121.268 120.200 0.032 0.000 2.055 257 E HA -0.269 4.081 4.350 0.000 0.000 0.209 257 E C 2.962 179.581 176.600 0.033 0.000 1.036 257 E CA 2.151 58.567 56.400 0.026 0.000 0.849 257 E CB -0.901 28.812 29.700 0.022 0.000 0.767 257 E HN 0.418 nan 8.360 nan 0.000 0.461 258 A N 0.908 123.753 122.820 0.042 0.000 1.877 258 A HA -0.181 4.139 4.320 0.000 0.000 0.216 258 A C 2.359 179.989 177.584 0.077 0.000 1.186 258 A CA 1.743 53.812 52.037 0.053 0.000 0.620 258 A CB -0.822 18.210 19.000 0.054 0.000 0.822 258 A HN 0.355 nan 8.150 nan 0.000 0.443 259 L N -0.141 121.138 121.223 0.093 0.000 2.017 259 L HA -0.092 4.248 4.340 0.000 0.000 0.208 259 L C 2.718 179.644 176.870 0.095 0.000 1.073 259 L CA 2.311 57.235 54.840 0.140 0.000 0.745 259 L CB -0.874 41.274 42.059 0.149 0.000 0.894 259 L HN 0.360 nan 8.230 nan 0.000 0.432 260 A N -1.592 121.255 122.820 0.045 0.000 1.917 260 A HA -0.254 4.066 4.320 0.000 0.000 0.219 260 A C 2.265 179.837 177.584 -0.020 0.000 1.182 260 A CA 2.521 54.555 52.037 -0.005 0.000 0.633 260 A CB -1.291 17.704 19.000 -0.007 0.000 0.819 260 A HN 0.553 nan 8.150 nan 0.000 0.448 261 T N 0.489 115.050 114.554 0.011 0.000 2.737 261 T HA -0.079 4.271 4.350 0.000 0.000 0.265 261 T C 1.819 176.533 174.700 0.023 0.000 1.038 261 T CA 1.456 63.562 62.100 0.009 0.000 1.144 261 T CB -0.420 68.462 68.868 0.023 0.000 0.866 261 T HN 0.386 nan 8.240 nan 0.000 0.434 262 L N 0.898 122.167 121.223 0.076 0.000 2.079 262 L HA -0.101 4.239 4.340 0.000 0.000 0.210 262 L C 2.651 179.577 176.870 0.092 0.000 1.081 262 L CA 0.923 55.850 54.840 0.145 0.000 0.752 262 L CB -0.798 41.427 42.059 0.277 0.000 0.896 262 L HN 0.156 nan 8.230 nan 0.000 0.433 263 V N -0.905 118.982 119.914 -0.046 0.000 2.427 263 V HA -0.202 3.918 4.120 0.000 0.000 0.248 263 V C 2.337 178.292 176.094 -0.232 0.000 1.051 263 V CA 1.312 63.444 62.300 -0.282 0.000 1.048 263 V CB -0.136 31.466 31.823 -0.368 0.000 0.666 263 V HN 0.210 nan 8.190 nan 0.000 0.456 264 V N 0.427 120.250 119.914 -0.151 0.000 2.407 264 V HA -0.191 3.929 4.120 0.000 0.000 0.245 264 V C 2.051 178.101 176.094 -0.074 0.000 1.041 264 V CA 2.139 64.362 62.300 -0.130 0.000 1.040 264 V CB -0.888 30.877 31.823 -0.096 0.000 0.671 264 V HN 0.599 nan 8.190 nan 0.000 0.455 265 N N 0.741 119.423 118.700 -0.031 0.000 2.106 265 N HA -0.162 4.578 4.740 0.000 0.000 0.188 265 N C 1.881 177.397 175.510 0.009 0.000 1.029 265 N CA 1.831 54.879 53.050 -0.003 0.000 0.848 265 N CB -0.255 38.244 38.487 0.021 0.000 1.007 265 N HN 0.626 nan 8.380 nan 0.000 0.423 266 T N -1.066 113.508 114.554 0.032 0.000 3.051 266 T HA -0.047 4.303 4.350 0.000 0.000 0.269 266 T C 1.635 176.344 174.700 0.015 0.000 1.127 266 T CA 0.600 62.735 62.100 0.058 0.000 1.107 266 T CB -0.042 68.915 68.868 0.147 0.000 0.898 266 T HN 0.049 nan 8.240 nan 0.000 0.517 267 M N 0.786 120.364 119.600 -0.037 0.000 2.447 267 M HA 0.293 4.773 4.480 0.000 0.000 0.264 267 M C 1.675 177.952 176.300 -0.038 0.000 1.095 267 M CA 0.931 56.193 55.300 -0.063 0.000 1.125 267 M CB 0.004 32.522 32.600 -0.137 0.000 1.389 267 M HN 0.057 nan 8.290 nan 0.000 0.459 268 R N -0.905 119.580 120.500 -0.026 0.000 2.552 268 R HA 0.393 4.733 4.340 0.000 0.000 0.314 268 R C 1.043 177.342 176.300 -0.002 0.000 1.041 268 R CA 0.472 56.562 56.100 -0.017 0.000 1.076 268 R CB -0.090 30.199 30.300 -0.019 0.000 1.290 268 R HN 0.514 nan 8.270 nan 0.000 0.563 269 G N 1.688 110.492 108.800 0.007 0.000 2.220 269 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 269 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 269 G C 0.419 175.332 174.900 0.022 0.000 0.977 269 G CA 0.112 45.222 45.100 0.016 0.000 0.634 269 G HN 0.380 nan 8.290 nan 0.000 0.539 270 I N 1.847 122.428 120.570 0.018 0.000 2.593 270 I HA 0.306 4.476 4.170 0.000 0.000 0.304 270 I C 0.863 177.002 176.117 0.036 0.000 1.176 270 I CA 0.042 61.355 61.300 0.022 0.000 1.533 270 I CB -0.422 37.587 38.000 0.015 0.000 1.492 270 I HN 0.170 nan 8.210 nan 0.000 0.704 271 V N 4.171 124.110 119.914 0.042 0.000 3.493 271 V HA -0.233 3.887 4.120 0.000 0.000 0.498 271 V C 0.004 176.140 176.094 0.070 0.000 0.682 271 V CA 0.280 62.614 62.300 0.056 0.000 2.046 271 V CB -0.902 30.955 31.823 0.058 0.000 2.479 271 V HN 0.720 nan 8.190 nan 0.000 0.507 272 K N 4.246 124.689 120.400 0.073 0.000 2.284 272 K HA 0.706 5.026 4.320 0.000 0.000 0.287 272 K C -0.496 176.161 176.600 0.094 0.000 1.081 272 K CA -0.208 56.130 56.287 0.086 0.000 0.910 272 K CB 1.534 34.074 32.500 0.067 0.000 1.088 272 K HN 0.558 nan 8.250 nan 0.000 0.478 273 V N 1.482 121.472 119.914 0.127 0.000 2.760 273 V HA 0.815 4.935 4.120 0.000 0.000 0.309 273 V C -0.860 175.261 176.094 0.045 0.000 1.077 273 V CA -1.112 61.242 62.300 0.091 0.000 0.910 273 V CB 2.039 33.921 31.823 0.099 0.000 1.008 273 V HN 0.754 nan 8.190 nan 0.000 0.424 274 A N 2.942 125.650 122.820 -0.188 0.000 2.414 274 A HA 1.015 5.335 4.320 0.000 0.000 0.306 274 A C -0.484 176.763 177.584 -0.563 0.000 1.054 274 A CA -0.261 51.349 52.037 -0.712 0.000 0.724 274 A CB 1.882 20.634 19.000 -0.413 0.000 1.267 274 A HN 1.560 nan 8.150 nan 0.000 0.418 275 A N 0.927 123.269 122.820 -0.797 0.000 2.365 275 A HA 0.845 5.165 4.320 0.000 0.000 0.318 275 A C -0.413 177.083 177.584 -0.147 0.000 1.091 275 A CA -0.130 51.735 52.037 -0.288 0.000 0.763 275 A CB 1.308 20.235 19.000 -0.121 0.000 1.248 275 A HN 2.299 nan 8.150 nan 0.000 0.442 276 V N -0.615 119.288 119.914 -0.018 0.000 2.971 276 V HA 0.609 4.729 4.120 0.000 0.000 0.309 276 V C -0.544 175.614 176.094 0.106 0.000 1.130 276 V CA -1.221 61.112 62.300 0.056 0.000 0.964 276 V CB 1.473 33.339 31.823 0.072 0.000 1.029 276 V HN 0.881 nan 8.190 nan 0.000 0.427 277 K N 2.109 122.578 120.400 0.115 0.000 2.319 277 K HA 0.635 4.955 4.320 0.000 0.000 0.265 277 K C 0.443 177.129 176.600 0.143 0.000 1.000 277 K CA 0.343 56.696 56.287 0.110 0.000 0.943 277 K CB 1.060 33.618 32.500 0.096 0.000 0.950 277 K HN 1.133 nan 8.250 nan 0.000 0.485 278 A N 3.695 126.555 122.820 0.066 0.000 2.388 278 A HA 0.251 4.571 4.320 0.000 0.000 0.257 278 A C -2.058 175.526 177.584 -0.000 0.000 1.095 278 A CA -1.305 50.717 52.037 -0.025 0.000 0.791 278 A CB -0.273 18.697 19.000 -0.049 0.000 1.029 278 A HN 0.471 nan 8.150 nan 0.000 0.489 279 P HA 0.324 nan 4.420 nan 0.000 0.269 279 P C 0.726 178.048 177.300 0.036 0.000 1.209 279 P CA 1.482 64.584 63.100 0.003 0.000 0.776 279 P CB 0.474 32.085 31.700 -0.149 0.000 0.876 280 G N 1.957 110.832 108.800 0.124 0.000 2.697 280 G HA2 -0.048 3.912 3.960 0.000 0.000 0.240 280 G HA3 -0.048 3.912 3.960 0.000 0.000 0.240 280 G C -0.790 174.285 174.900 0.292 0.000 1.346 280 G CA 0.094 45.312 45.100 0.196 0.000 0.887 280 G HN 0.780 nan 8.290 nan 0.000 0.569 281 F N -2.675 117.286 119.950 0.017 0.000 2.686 281 F HA 0.803 5.330 4.527 0.000 0.000 0.311 281 F C 0.939 176.750 175.800 0.019 0.000 1.128 281 F CA 0.281 58.292 58.000 0.018 0.000 0.946 281 F CB 0.910 39.926 39.000 0.027 0.000 1.336 281 F HN 2.506 nan 8.300 nan 0.000 0.457 282 G N 1.443 110.174 108.800 -0.114 0.000 2.550 282 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 282 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 282 G C 0.302 175.098 174.900 -0.172 0.000 1.190 282 G CA 0.603 45.579 45.100 -0.207 0.000 0.971 282 G HN 0.867 nan 8.290 nan 0.000 0.559 283 D N 1.200 121.484 120.400 -0.193 0.000 2.077 283 D HA -0.084 4.556 4.640 0.000 0.000 0.196 283 D C 2.530 178.751 176.300 -0.132 0.000 0.986 283 D CA 1.816 55.739 54.000 -0.128 0.000 0.829 283 D CB -0.362 40.375 40.800 -0.105 0.000 0.983 283 D HN 0.682 nan 8.370 nan 0.000 0.453 284 R N 1.477 121.874 120.500 -0.172 0.000 2.154 284 R HA -0.170 4.170 4.340 0.000 0.000 0.248 284 R C 2.223 178.455 176.300 -0.114 0.000 1.155 284 R CA 1.405 57.420 56.100 -0.142 0.000 0.979 284 R CB -0.703 29.498 30.300 -0.165 0.000 0.869 284 R HN 0.128 nan 8.270 nan 0.000 0.452 285 R N 1.589 122.019 120.500 -0.116 0.000 2.097 285 R HA -0.183 4.157 4.340 0.000 0.000 0.236 285 R C 1.726 177.983 176.300 -0.073 0.000 1.135 285 R CA 2.298 58.355 56.100 -0.071 0.000 0.934 285 R CB -0.154 30.125 30.300 -0.035 0.000 0.846 285 R HN 0.353 nan 8.270 nan 0.000 0.431 286 K N -0.031 120.329 120.400 -0.066 0.000 2.032 286 K HA -0.119 4.201 4.320 0.000 0.000 0.209 286 K C 2.199 178.761 176.600 -0.064 0.000 1.048 286 K CA 1.522 57.774 56.287 -0.058 0.000 0.927 286 K CB -0.256 32.216 32.500 -0.047 0.000 0.712 286 K HN 0.285 nan 8.250 nan 0.000 0.441 287 A N 1.375 124.154 122.820 -0.068 0.000 1.940 287 A HA -0.181 4.139 4.320 0.000 0.000 0.219 287 A C 2.157 179.697 177.584 -0.074 0.000 1.176 287 A CA 1.675 53.673 52.037 -0.066 0.000 0.631 287 A CB -0.488 18.472 19.000 -0.068 0.000 0.814 287 A HN 0.205 nan 8.150 nan 0.000 0.446 288 M N -1.139 118.408 119.600 -0.088 0.000 2.156 288 M HA 0.020 4.500 4.480 0.000 0.000 0.264 288 M C 2.210 178.430 176.300 -0.135 0.000 1.067 288 M CA 1.100 56.335 55.300 -0.109 0.000 1.131 288 M CB -0.354 32.174 32.600 -0.120 0.000 1.368 288 M HN 0.441 nan 8.290 nan 0.000 0.416 289 L N 0.373 121.518 121.223 -0.130 0.000 2.187 289 L HA -0.270 4.070 4.340 0.000 0.000 0.213 289 L C 2.537 179.349 176.870 -0.098 0.000 1.100 289 L CA 1.378 56.138 54.840 -0.133 0.000 0.765 289 L CB -0.196 41.805 42.059 -0.097 0.000 0.904 289 L HN 0.347 nan 8.230 nan 0.000 0.437 290 Q N -0.045 119.709 119.800 -0.077 0.000 2.137 290 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 290 Q C 1.715 177.683 176.000 -0.054 0.000 0.960 290 Q CA 1.712 57.482 55.803 -0.056 0.000 0.847 290 Q CB -0.118 28.592 28.738 -0.046 0.000 0.915 290 Q HN 0.448 nan 8.270 nan 0.000 0.448 291 D N -0.058 120.304 120.400 -0.064 0.000 2.182 291 D HA -0.157 4.483 4.640 0.000 0.000 0.201 291 D C 1.795 178.065 176.300 -0.050 0.000 0.986 291 D CA 1.281 55.249 54.000 -0.053 0.000 0.847 291 D CB 0.002 40.767 40.800 -0.059 0.000 0.942 291 D HN 0.395 nan 8.370 nan 0.000 0.467 292 I N 1.204 121.728 120.570 -0.076 0.000 2.252 292 I HA -0.207 3.963 4.170 0.000 0.000 0.245 292 I C 2.630 178.729 176.117 -0.030 0.000 1.102 292 I CA 0.730 61.992 61.300 -0.064 0.000 1.385 292 I CB -0.246 37.681 38.000 -0.122 0.000 1.064 292 I HN -0.095 nan 8.210 nan 0.000 0.414 293 A N 0.769 123.569 122.820 -0.033 0.000 1.858 293 A HA -0.216 4.104 4.320 0.000 0.000 0.216 293 A C 2.385 179.965 177.584 -0.007 0.000 1.190 293 A CA 2.559 54.587 52.037 -0.015 0.000 0.617 293 A CB -1.209 17.779 19.000 -0.020 0.000 0.827 293 A HN 0.375 nan 8.150 nan 0.000 0.443 294 T N 0.285 114.831 114.554 -0.013 0.000 2.803 294 T HA -0.120 4.230 4.350 0.000 0.000 0.269 294 T C 1.774 176.474 174.700 -0.001 0.000 1.052 294 T CA 1.319 63.414 62.100 -0.008 0.000 1.136 294 T CB -0.228 68.632 68.868 -0.013 0.000 0.864 294 T HN 0.288 nan 8.240 nan 0.000 0.467 295 L N 1.737 122.959 121.223 -0.001 0.000 2.095 295 L HA 0.015 4.355 4.340 0.000 0.000 0.204 295 L C 2.412 179.291 176.870 0.015 0.000 1.080 295 L CA 2.124 56.968 54.840 0.007 0.000 0.759 295 L CB -1.289 40.776 42.059 0.010 0.000 0.914 295 L HN 0.413 nan 8.230 nan 0.000 0.439 296 T N -3.643 110.922 114.554 0.018 0.000 3.107 296 T HA 0.213 4.563 4.350 0.000 0.000 0.249 296 T C 1.260 175.980 174.700 0.033 0.000 1.096 296 T CA 0.393 62.510 62.100 0.029 0.000 1.012 296 T CB -0.193 68.698 68.868 0.038 0.000 0.977 296 T HN 0.540 nan 8.240 nan 0.000 0.527 297 G N 0.554 109.368 108.800 0.024 0.000 2.246 297 G HA2 0.012 3.972 3.960 0.000 0.000 0.273 297 G HA3 0.012 3.972 3.960 0.000 0.000 0.273 297 G C 0.346 175.264 174.900 0.031 0.000 1.055 297 G CA -0.139 44.976 45.100 0.025 0.000 0.851 297 G HN 1.017 nan 8.290 nan 0.000 0.500 298 G N -1.705 107.111 108.800 0.025 0.000 2.753 298 G HA2 0.790 4.750 3.960 0.000 0.000 0.285 298 G HA3 0.790 4.750 3.960 0.000 0.000 0.285 298 G C -0.445 174.460 174.900 0.008 0.000 1.344 298 G CA 0.173 45.287 45.100 0.025 0.000 1.050 298 G HN 0.722 nan 8.290 nan 0.000 0.532 299 T N 0.261 114.817 114.554 0.002 0.000 2.890 299 T HA 0.378 4.728 4.350 0.000 0.000 0.295 299 T C -0.152 174.542 174.700 -0.010 0.000 0.993 299 T CA -0.283 61.814 62.100 -0.006 0.000 0.979 299 T CB 1.549 70.412 68.868 -0.008 0.000 0.967 299 T HN 0.377 nan 8.240 nan 0.000 0.441 300 V N 4.783 124.688 119.914 -0.014 0.000 2.540 300 V HA 0.144 4.264 4.120 0.000 0.000 0.297 300 V C 0.548 176.633 176.094 -0.015 0.000 1.024 300 V CA 0.118 62.407 62.300 -0.017 0.000 1.105 300 V CB 0.014 31.822 31.823 -0.024 0.000 0.938 300 V HN 0.785 nan 8.190 nan 0.000 0.482 301 I N 5.471 126.033 120.570 -0.013 0.000 2.317 301 I HA 0.207 4.377 4.170 0.000 0.000 0.286 301 I C 0.537 176.648 176.117 -0.009 0.000 1.119 301 I CA 0.098 61.392 61.300 -0.011 0.000 1.228 301 I CB 0.430 38.425 38.000 -0.009 0.000 1.476 301 I HN 0.730 nan 8.210 nan 0.000 0.514 302 S N 2.429 118.123 115.700 -0.010 0.000 2.525 302 S HA 0.358 4.828 4.470 0.000 0.000 0.290 302 S C 0.665 175.261 174.600 -0.006 0.000 1.152 302 S CA -0.799 57.396 58.200 -0.009 0.000 1.072 302 S CB 1.983 65.176 63.200 -0.012 0.000 1.027 302 S HN 0.518 nan 8.310 nan 0.000 0.500 303 E N 1.136 121.333 120.200 -0.004 0.000 2.347 303 E HA -0.099 4.251 4.350 0.000 0.000 0.196 303 E C 1.296 177.894 176.600 -0.003 0.000 1.008 303 E CA 0.611 57.010 56.400 -0.002 0.000 0.852 303 E CB -0.045 29.655 29.700 0.000 0.000 0.783 303 E HN 0.784 nan 8.360 nan 0.000 0.505 304 E N 0.541 120.738 120.200 -0.005 0.000 2.153 304 E HA -0.139 4.211 4.350 0.000 0.000 0.194 304 E C 1.348 177.945 176.600 -0.006 0.000 0.988 304 E CA 0.771 57.168 56.400 -0.006 0.000 0.811 304 E CB 0.045 29.740 29.700 -0.008 0.000 0.746 304 E HN 0.332 nan 8.360 nan 0.000 0.466 305 I N 0.042 120.608 120.570 -0.007 0.000 3.891 305 I HA 0.167 4.337 4.170 0.000 0.000 0.331 305 I C 0.752 176.865 176.117 -0.006 0.000 1.406 305 I CA -0.163 61.132 61.300 -0.007 0.000 1.139 305 I CB 0.275 38.270 38.000 -0.009 0.000 1.056 305 I HN 0.056 nan 8.210 nan 0.000 0.399 306 G N 2.151 110.948 108.800 -0.005 0.000 2.295 306 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 306 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 306 G C 0.037 174.934 174.900 -0.005 0.000 1.055 306 G CA 0.115 45.213 45.100 -0.004 0.000 0.922 306 G HN 0.371 nan 8.290 nan 0.000 0.503 307 M N -0.227 119.370 119.600 -0.006 0.000 2.363 307 M HA 0.503 4.983 4.480 0.000 0.000 0.343 307 M C 0.253 176.549 176.300 -0.006 0.000 1.165 307 M CA -0.316 54.980 55.300 -0.007 0.000 1.046 307 M CB 1.614 34.209 32.600 -0.009 0.000 1.648 307 M HN 0.239 nan 8.290 nan 0.000 0.452 308 E N 1.885 122.081 120.200 -0.007 0.000 2.227 308 E HA 0.325 4.675 4.350 0.000 0.000 0.268 308 E C 0.202 176.797 176.600 -0.008 0.000 0.907 308 E CA -0.528 55.869 56.400 -0.006 0.000 0.786 308 E CB 2.290 31.987 29.700 -0.005 0.000 1.191 308 E HN 0.666 nan 8.360 nan 0.000 0.411 309 L N 1.536 122.755 121.223 -0.006 0.000 2.201 309 L HA -0.160 4.180 4.340 0.000 0.000 0.212 309 L C 1.624 178.488 176.870 -0.011 0.000 1.105 309 L CA 1.035 55.870 54.840 -0.008 0.000 0.775 309 L CB -0.234 41.824 42.059 -0.002 0.000 0.913 309 L HN 0.529 nan 8.230 nan 0.000 0.440 310 E N 0.673 120.867 120.200 -0.009 0.000 2.110 310 E HA -0.141 4.209 4.350 0.000 0.000 0.193 310 E C 0.951 177.542 176.600 -0.015 0.000 0.988 310 E CA 1.054 57.448 56.400 -0.011 0.000 0.804 310 E CB -0.048 29.647 29.700 -0.007 0.000 0.745 310 E HN 0.307 nan 8.360 nan 0.000 0.458 311 K N 0.515 120.906 120.400 -0.015 0.000 3.165 311 K HA 0.431 4.751 4.320 0.000 0.000 0.259 311 K C -0.791 175.796 176.600 -0.022 0.000 1.282 311 K CA -0.208 56.068 56.287 -0.017 0.000 1.259 311 K CB 0.766 33.258 32.500 -0.014 0.000 1.546 311 K HN -0.025 nan 8.250 nan 0.000 0.384 312 A N 1.184 123.987 122.820 -0.029 0.000 2.335 312 A HA 0.413 4.733 4.320 0.000 0.000 0.304 312 A C 0.057 177.607 177.584 -0.056 0.000 1.118 312 A CA -0.684 51.331 52.037 -0.038 0.000 0.757 312 A CB 0.794 19.774 19.000 -0.034 0.000 1.188 312 A HN 0.293 nan 8.150 nan 0.000 0.460 313 T N -0.046 114.469 114.554 -0.065 0.000 2.936 313 T HA 0.521 4.871 4.350 0.000 0.000 0.282 313 T C 1.072 175.688 174.700 -0.140 0.000 1.003 313 T CA -0.754 61.292 62.100 -0.091 0.000 1.005 313 T CB 0.546 69.371 68.868 -0.070 0.000 1.097 313 T HN 0.382 nan 8.240 nan 0.000 0.532 314 L N -0.013 121.086 121.223 -0.207 0.000 2.447 314 L HA -0.037 4.303 4.340 0.000 0.000 0.225 314 L C 2.688 179.424 176.870 -0.222 0.000 1.148 314 L CA 1.306 55.927 54.840 -0.365 0.000 0.808 314 L CB -0.567 41.211 42.059 -0.470 0.000 0.928 314 L HN 0.859 nan 8.230 nan 0.000 0.448 315 E N 0.035 120.167 120.200 -0.113 0.000 2.299 315 E HA -0.155 4.195 4.350 0.000 0.000 0.193 315 E C 1.294 177.876 176.600 -0.031 0.000 0.998 315 E CA 0.555 56.926 56.400 -0.048 0.000 0.851 315 E CB 0.305 29.985 29.700 -0.032 0.000 0.795 315 E HN 0.473 nan 8.360 nan 0.000 0.492 316 D N 0.261 120.633 120.400 -0.047 0.000 2.194 316 D HA -0.048 4.592 4.640 0.000 0.000 0.204 316 D C 0.306 176.598 176.300 -0.013 0.000 0.964 316 D CA 0.286 54.270 54.000 -0.027 0.000 0.846 316 D CB 0.159 40.939 40.800 -0.033 0.000 0.962 316 D HN 0.129 nan 8.370 nan 0.000 0.490 317 L N 1.165 122.370 121.223 -0.029 0.000 2.485 317 L HA 0.212 4.552 4.340 0.000 0.000 0.275 317 L C 1.469 178.399 176.870 0.100 0.000 1.207 317 L CA 0.292 55.146 54.840 0.023 0.000 0.855 317 L CB 0.452 42.498 42.059 -0.022 0.000 1.114 317 L HN -0.145 nan 8.230 nan 0.000 0.485 318 G N 1.432 110.299 108.800 0.111 0.000 2.543 318 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 318 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 318 G C -0.994 174.002 174.900 0.160 0.000 1.310 318 G CA -0.230 44.934 45.100 0.108 0.000 1.025 318 G HN 0.584 nan 8.290 nan 0.000 0.502 319 Q N -2.038 117.819 119.800 0.095 0.000 2.479 319 Q HA 0.544 4.884 4.340 0.000 0.000 0.276 319 Q C -1.517 174.486 176.000 0.005 0.000 0.989 319 Q CA -0.740 55.089 55.803 0.044 0.000 0.864 319 Q CB 2.027 30.786 28.738 0.036 0.000 1.444 319 Q HN 1.061 nan 8.270 nan 0.000 0.388 320 A N 2.014 124.817 122.820 -0.029 0.000 2.587 320 A HA 0.442 4.762 4.320 0.000 0.000 0.293 320 A C -0.535 177.022 177.584 -0.046 0.000 1.087 320 A CA -0.606 51.418 52.037 -0.021 0.000 0.692 320 A CB 1.641 20.642 19.000 0.002 0.000 1.291 320 A HN 0.813 nan 8.150 nan 0.000 0.407 321 K N -0.403 119.977 120.400 -0.034 0.000 2.209 321 K HA -0.045 4.275 4.320 0.000 0.000 0.204 321 K C 0.754 177.332 176.600 -0.036 0.000 1.048 321 K CA 1.459 57.722 56.287 -0.040 0.000 0.940 321 K CB 0.109 32.593 32.500 -0.026 0.000 0.729 321 K HN 0.561 nan 8.250 nan 0.000 0.451 322 R N -0.216 120.270 120.500 -0.024 0.000 2.604 322 R HA 0.193 4.533 4.340 0.000 0.000 0.261 322 R C -2.065 174.230 176.300 -0.008 0.000 1.080 322 R CA -0.602 55.487 56.100 -0.018 0.000 0.917 322 R CB 1.753 32.045 30.300 -0.014 0.000 1.252 322 R HN -0.060 nan 8.270 nan 0.000 0.456 323 V N 0.371 120.281 119.914 -0.007 0.000 2.808 323 V HA 0.821 4.941 4.120 0.000 0.000 0.308 323 V C -1.249 174.841 176.094 -0.008 0.000 1.099 323 V CA -0.709 61.589 62.300 -0.004 0.000 0.920 323 V CB 2.004 33.831 31.823 0.006 0.000 1.014 323 V HN 0.439 nan 8.190 nan 0.000 0.425 324 V N 5.633 125.535 119.914 -0.020 0.000 2.656 324 V HA 0.672 4.792 4.120 0.000 0.000 0.307 324 V C -0.268 175.802 176.094 -0.041 0.000 1.051 324 V CA -0.441 61.850 62.300 -0.015 0.000 0.893 324 V CB 1.791 33.608 31.823 -0.011 0.000 0.999 324 V HN 1.070 nan 8.190 nan 0.000 0.426 325 I N 0.948 121.516 120.570 -0.004 0.000 2.499 325 I HA 0.673 4.843 4.170 0.000 0.000 0.288 325 I C -0.429 175.720 176.117 0.053 0.000 1.048 325 I CA -0.548 60.738 61.300 -0.024 0.000 1.062 325 I CB 2.004 39.998 38.000 -0.010 0.000 1.238 325 I HN 0.430 nan 8.210 nan 0.000 0.426 326 N N 4.817 123.480 118.700 -0.061 0.000 2.531 326 N HA 0.199 4.939 4.740 0.000 0.000 0.301 326 N C 0.700 175.964 175.510 -0.411 0.000 1.310 326 N CA -0.613 52.403 53.050 -0.056 0.000 0.949 326 N CB 0.631 39.076 38.487 -0.070 0.000 1.111 326 N HN 0.692 nan 8.380 nan 0.000 0.565 327 K N 0.140 120.309 120.400 -0.385 0.000 2.211 327 K HA -0.138 4.182 4.320 0.000 0.000 0.203 327 K C -0.597 175.673 176.600 -0.549 0.000 1.050 327 K CA 1.603 57.481 56.287 -0.682 0.000 0.945 327 K CB -0.014 32.377 32.500 -0.181 0.000 0.732 327 K HN 0.609 nan 8.250 nan 0.000 0.451 328 D N -1.072 119.129 120.400 -0.333 0.000 3.118 328 D HA 0.125 4.765 4.640 0.000 0.000 0.352 328 D C -1.102 175.083 176.300 -0.191 0.000 1.498 328 D CA -0.511 53.352 54.000 -0.229 0.000 0.759 328 D CB 0.750 41.467 40.800 -0.139 0.000 1.251 328 D HN -0.157 nan 8.370 nan 0.000 0.504 329 T N -0.286 114.125 114.554 -0.238 0.000 3.291 329 T HA 0.510 4.860 4.350 0.000 0.000 0.344 329 T C -1.189 173.310 174.700 -0.335 0.000 1.293 329 T CA -0.465 61.482 62.100 -0.256 0.000 1.108 329 T CB 2.032 70.798 68.868 -0.171 0.000 1.231 329 T HN -0.047 nan 8.240 nan 0.000 0.474 330 T N 2.295 116.500 114.554 -0.580 0.000 2.812 330 T HA 0.655 5.005 4.350 0.000 0.000 0.282 330 T C -0.509 173.864 174.700 -0.545 0.000 0.990 330 T CA -0.500 61.213 62.100 -0.645 0.000 0.960 330 T CB 1.625 69.854 68.868 -1.065 0.000 0.948 330 T HN 0.574 nan 8.240 nan 0.000 0.438 331 T N 4.020 118.428 114.554 -0.244 0.000 2.847 331 T HA 0.598 4.948 4.350 0.000 0.000 0.291 331 T C -0.555 174.128 174.700 -0.030 0.000 0.998 331 T CA -0.631 61.403 62.100 -0.110 0.000 0.967 331 T CB 0.054 68.877 68.868 -0.076 0.000 0.954 331 T HN 0.478 nan 8.240 nan 0.000 0.441 332 I N 6.656 127.248 120.570 0.036 0.000 2.304 332 I HA 0.405 4.575 4.170 0.000 0.000 0.291 332 I C -0.059 176.077 176.117 0.033 0.000 1.018 332 I CA -0.670 60.662 61.300 0.053 0.000 1.260 332 I CB 1.087 39.151 38.000 0.105 0.000 1.390 332 I HN 0.534 nan 8.210 nan 0.000 0.475 333 I N 5.831 126.411 120.570 0.015 0.000 2.321 333 I HA 0.206 4.376 4.170 0.000 0.000 0.291 333 I C -0.285 175.835 176.117 0.006 0.000 0.998 333 I CA -0.402 60.904 61.300 0.008 0.000 1.227 333 I CB 0.972 38.973 38.000 0.001 0.000 1.368 333 I HN 0.612 nan 8.210 nan 0.000 0.466 334 D N 4.851 125.255 120.400 0.007 0.000 3.908 334 D HA -0.111 4.529 4.640 0.000 0.000 0.237 334 D C 0.045 176.348 176.300 0.004 0.000 1.091 334 D CA 0.957 54.960 54.000 0.004 0.000 1.147 334 D CB -0.072 40.726 40.800 -0.002 0.000 0.857 334 D HN 0.823 nan 8.370 nan 0.000 0.410 335 G N 1.272 110.078 108.800 0.010 0.000 2.451 335 G HA2 0.444 4.404 3.960 0.000 0.000 0.303 335 G HA3 0.444 4.404 3.960 0.000 0.000 0.303 335 G C 1.335 176.240 174.900 0.010 0.000 1.166 335 G CA -0.396 44.712 45.100 0.012 0.000 0.884 335 G HN 0.400 nan 8.290 nan 0.000 0.514 336 V N 1.785 121.706 119.914 0.012 0.000 2.626 336 V HA -0.003 4.117 4.120 0.000 0.000 0.252 336 V C 2.261 178.364 176.094 0.015 0.000 1.067 336 V CA 1.151 63.459 62.300 0.014 0.000 1.081 336 V CB -1.275 30.562 31.823 0.023 0.000 0.686 336 V HN 0.877 nan 8.190 nan 0.000 0.468 337 G N 1.063 109.872 108.800 0.016 0.000 2.341 337 G HA2 -0.075 3.885 3.960 0.000 0.000 0.231 337 G HA3 -0.075 3.885 3.960 0.000 0.000 0.231 337 G C -0.105 174.801 174.900 0.009 0.000 1.206 337 G CA -0.078 45.029 45.100 0.012 0.000 0.865 337 G HN 0.577 nan 8.290 nan 0.000 0.515 338 E N 1.720 121.925 120.200 0.008 0.000 2.283 338 E HA 0.081 4.431 4.350 0.000 0.000 0.278 338 E C 0.907 177.510 176.600 0.003 0.000 1.027 338 E CA -0.297 56.106 56.400 0.006 0.000 0.843 338 E CB 1.477 31.181 29.700 0.006 0.000 1.062 338 E HN 0.687 nan 8.360 nan 0.000 0.401 339 E N 1.864 122.066 120.200 0.003 0.000 2.284 339 E HA -0.293 4.057 4.350 0.000 0.000 0.200 339 E C 1.673 178.274 176.600 0.000 0.000 1.008 339 E CA 1.098 57.499 56.400 0.001 0.000 0.829 339 E CB -0.078 29.623 29.700 0.001 0.000 0.744 339 E HN 0.584 nan 8.360 nan 0.000 0.491 340 A N 1.654 124.474 122.820 0.001 0.000 1.841 340 A HA -0.070 4.250 4.320 0.000 0.000 0.214 340 A C 2.439 180.022 177.584 -0.002 0.000 1.195 340 A CA 1.632 53.668 52.037 -0.001 0.000 0.611 340 A CB -0.726 18.274 19.000 0.000 0.000 0.835 340 A HN 0.301 nan 8.150 nan 0.000 0.443 341 A N -0.069 122.751 122.820 -0.001 0.000 1.877 341 A HA -0.076 4.245 4.320 0.000 0.000 0.216 341 A C 2.157 179.739 177.584 -0.004 0.000 1.186 341 A CA 1.559 53.595 52.037 -0.003 0.000 0.620 341 A CB -0.706 18.294 19.000 -0.001 0.000 0.822 341 A HN 0.500 nan 8.150 nan 0.000 0.443 342 I N -0.877 119.691 120.570 -0.003 0.000 2.099 342 I HA -0.307 3.863 4.170 0.000 0.000 0.239 342 I C 2.783 178.897 176.117 -0.005 0.000 1.066 342 I CA 1.989 63.287 61.300 -0.003 0.000 1.324 342 I CB -0.452 37.547 38.000 -0.001 0.000 1.037 342 I HN 0.379 nan 8.210 nan 0.000 0.401 343 Q N 1.360 121.158 119.800 -0.004 0.000 2.234 343 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 343 Q C 1.965 177.962 176.000 -0.006 0.000 0.980 343 Q CA 1.986 57.786 55.803 -0.004 0.000 0.869 343 Q CB -0.656 28.081 28.738 -0.003 0.000 0.912 343 Q HN 0.521 nan 8.270 nan 0.000 0.436 344 G N -0.226 108.570 108.800 -0.006 0.000 2.394 344 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 344 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 344 G C 1.546 176.441 174.900 -0.009 0.000 1.165 344 G CA 0.664 45.760 45.100 -0.007 0.000 0.784 344 G HN 0.351 nan 8.290 nan 0.000 0.535 345 R N 0.416 120.910 120.500 -0.010 0.000 2.105 345 R HA -0.040 4.300 4.340 0.000 0.000 0.239 345 R C 2.519 178.810 176.300 -0.015 0.000 1.135 345 R CA 1.547 57.639 56.100 -0.014 0.000 0.967 345 R CB -0.870 29.421 30.300 -0.015 0.000 0.861 345 R HN 0.225 nan 8.270 nan 0.000 0.442 346 V N 0.688 120.595 119.914 -0.012 0.000 2.343 346 V HA -0.217 3.903 4.120 0.000 0.000 0.247 346 V C 2.384 178.470 176.094 -0.013 0.000 1.051 346 V CA 1.928 64.221 62.300 -0.012 0.000 1.036 346 V CB -1.042 30.775 31.823 -0.009 0.000 0.654 346 V HN 0.547 nan 8.190 nan 0.000 0.451 347 A N -0.635 122.179 122.820 -0.011 0.000 1.883 347 A HA -0.301 4.019 4.320 0.000 0.000 0.217 347 A C 2.179 179.756 177.584 -0.012 0.000 1.186 347 A CA 2.090 54.121 52.037 -0.010 0.000 0.624 347 A CB -0.508 18.487 19.000 -0.009 0.000 0.822 347 A HN 0.643 nan 8.150 nan 0.000 0.444 348 Q N -0.384 119.408 119.800 -0.014 0.000 1.985 348 Q HA -0.182 4.158 4.340 0.000 0.000 0.207 348 Q C 2.075 178.064 176.000 -0.018 0.000 0.996 348 Q CA 1.875 57.669 55.803 -0.016 0.000 0.851 348 Q CB -0.464 28.264 28.738 -0.017 0.000 0.921 348 Q HN 0.739 nan 8.270 nan 0.000 0.418 349 I N 0.349 120.906 120.570 -0.021 0.000 2.423 349 I HA -0.280 3.890 4.170 0.000 0.000 0.254 349 I C 2.540 178.643 176.117 -0.023 0.000 1.151 349 I CA 1.018 62.303 61.300 -0.025 0.000 1.421 349 I CB -0.308 37.675 38.000 -0.028 0.000 1.079 349 I HN 0.162 nan 8.210 nan 0.000 0.431 350 R N 0.843 121.332 120.500 -0.018 0.000 2.115 350 R HA -0.154 4.186 4.340 0.000 0.000 0.230 350 R C 2.262 178.553 176.300 -0.015 0.000 1.111 350 R CA 1.284 57.374 56.100 -0.016 0.000 0.976 350 R CB -0.004 30.288 30.300 -0.013 0.000 0.870 350 R HN 0.427 nan 8.270 nan 0.000 0.445 351 Q N -0.692 119.099 119.800 -0.014 0.000 2.212 351 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 351 Q C 1.971 177.962 176.000 -0.015 0.000 0.950 351 Q CA 0.717 56.512 55.803 -0.013 0.000 0.863 351 Q CB 0.239 28.970 28.738 -0.012 0.000 0.944 351 Q HN 0.388 nan 8.270 nan 0.000 0.465 352 Q N 0.605 120.394 119.800 -0.019 0.000 2.112 352 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 352 Q C 2.089 178.076 176.000 -0.021 0.000 0.987 352 Q CA 1.271 57.061 55.803 -0.022 0.000 0.858 352 Q CB -0.306 28.415 28.738 -0.028 0.000 0.905 352 Q HN 0.493 nan 8.270 nan 0.000 0.420 353 I N 1.055 121.612 120.570 -0.022 0.000 2.361 353 I HA -0.226 3.944 4.170 0.000 0.000 0.251 353 I C 2.147 178.256 176.117 -0.014 0.000 1.133 353 I CA 0.851 62.139 61.300 -0.021 0.000 1.413 353 I CB -0.280 37.708 38.000 -0.021 0.000 1.073 353 I HN 0.132 nan 8.210 nan 0.000 0.424 354 E N 1.275 121.468 120.200 -0.012 0.000 2.047 354 E HA -0.190 4.160 4.350 0.000 0.000 0.191 354 E C 1.756 178.352 176.600 -0.007 0.000 0.987 354 E CA 1.207 57.602 56.400 -0.008 0.000 0.799 354 E CB -0.316 29.380 29.700 -0.008 0.000 0.752 354 E HN 0.605 nan 8.360 nan 0.000 0.449 355 E N 0.994 121.189 120.200 -0.008 0.000 2.511 355 E HA 0.150 4.500 4.350 0.000 0.000 0.196 355 E C 0.285 176.881 176.600 -0.006 0.000 1.066 355 E CA -0.032 56.364 56.400 -0.007 0.000 0.871 355 E CB 0.157 29.852 29.700 -0.008 0.000 0.863 355 E HN 0.068 nan 8.360 nan 0.000 0.520 356 A N 1.723 124.539 122.820 -0.007 0.000 2.522 356 A HA 0.053 4.373 4.320 0.000 0.000 0.256 356 A C 1.249 178.835 177.584 0.003 0.000 1.086 356 A CA 0.254 52.288 52.037 -0.005 0.000 0.763 356 A CB -0.071 18.923 19.000 -0.009 0.000 1.024 356 A HN 0.237 nan 8.150 nan 0.000 0.502 357 T N -0.625 113.934 114.554 0.008 0.000 3.069 357 T HA 0.363 4.713 4.350 0.000 0.000 0.252 357 T C 0.495 175.208 174.700 0.022 0.000 1.053 357 T CA 0.462 62.569 62.100 0.013 0.000 0.964 357 T CB -0.097 68.778 68.868 0.011 0.000 1.005 357 T HN 0.790 nan 8.240 nan 0.000 0.532 358 S N -0.178 115.541 115.700 0.031 0.000 2.547 358 S HA 0.357 4.827 4.470 0.000 0.000 0.281 358 S C 0.062 174.697 174.600 0.059 0.000 1.118 358 S CA -0.643 57.588 58.200 0.053 0.000 0.947 358 S CB 1.588 64.836 63.200 0.080 0.000 1.053 358 S HN 0.099 nan 8.310 nan 0.000 0.482 359 D N 2.243 122.684 120.400 0.069 0.000 2.123 359 D HA -0.132 4.508 4.640 0.000 0.000 0.196 359 D C 1.325 177.678 176.300 0.089 0.000 0.992 359 D CA 1.545 55.584 54.000 0.065 0.000 0.833 359 D CB -0.241 40.599 40.800 0.067 0.000 0.954 359 D HN 0.720 nan 8.370 nan 0.000 0.455 360 Y N 2.193 122.495 120.300 0.003 0.000 2.081 360 Y HA -0.247 4.303 4.550 0.000 0.000 0.280 360 Y C 1.660 177.559 175.900 -0.001 0.000 1.163 360 Y CA 2.012 60.115 58.100 0.005 0.000 1.135 360 Y CB -0.465 37.999 38.460 0.007 0.000 0.970 360 Y HN -0.108 nan 8.280 nan 0.000 0.498 361 D N -0.723 119.663 120.400 -0.023 0.000 2.178 361 D HA -0.153 4.487 4.640 0.000 0.000 0.201 361 D C 2.264 178.494 176.300 -0.118 0.000 0.980 361 D CA 1.427 55.360 54.000 -0.111 0.000 0.842 361 D CB -0.263 40.530 40.800 -0.012 0.000 0.948 361 D HN 0.291 nan 8.370 nan 0.000 0.472 362 R N 0.591 121.053 120.500 -0.063 0.000 2.066 362 R HA -0.131 4.209 4.340 0.000 0.000 0.232 362 R C 1.780 178.036 176.300 -0.074 0.000 1.131 362 R CA 1.115 57.185 56.100 -0.050 0.000 0.955 362 R CB 0.110 30.400 30.300 -0.017 0.000 0.851 362 R HN 0.091 nan 8.270 nan 0.000 0.432 363 E N 0.889 121.035 120.200 -0.090 0.000 2.038 363 E HA -0.202 4.148 4.350 0.000 0.000 0.195 363 E C 1.894 178.411 176.600 -0.139 0.000 1.000 363 E CA 1.093 57.437 56.400 -0.094 0.000 0.803 363 E CB -0.183 29.469 29.700 -0.080 0.000 0.750 363 E HN 0.216 nan 8.360 nan 0.000 0.448 364 K N 0.774 121.025 120.400 -0.248 0.000 2.103 364 K HA -0.077 4.243 4.320 0.000 0.000 0.207 364 K C 2.416 178.930 176.600 -0.143 0.000 1.048 364 K CA 0.684 56.827 56.287 -0.241 0.000 0.930 364 K CB -0.539 31.733 32.500 -0.379 0.000 0.716 364 K HN 0.202 nan 8.250 nan 0.000 0.444 365 L N 0.890 122.040 121.223 -0.122 0.000 2.044 365 L HA -0.174 4.166 4.340 0.000 0.000 0.205 365 L C 2.558 179.393 176.870 -0.059 0.000 1.075 365 L CA 1.137 55.929 54.840 -0.081 0.000 0.747 365 L CB -0.430 41.589 42.059 -0.067 0.000 0.903 365 L HN 0.220 nan 8.230 nan 0.000 0.435 366 Q N -0.080 119.687 119.800 -0.055 0.000 2.181 366 Q HA -0.238 4.102 4.340 0.000 0.000 0.205 366 Q C 2.011 177.991 176.000 -0.034 0.000 0.980 366 Q CA 1.407 57.188 55.803 -0.038 0.000 0.862 366 Q CB -0.126 28.593 28.738 -0.032 0.000 0.905 366 Q HN 0.556 nan 8.270 nan 0.000 0.429 367 E N 0.517 120.691 120.200 -0.043 0.000 2.077 367 E HA -0.157 4.193 4.350 0.000 0.000 0.193 367 E C 2.077 178.663 176.600 -0.023 0.000 0.989 367 E CA 0.693 57.074 56.400 -0.030 0.000 0.800 367 E CB 0.033 29.711 29.700 -0.038 0.000 0.746 367 E HN 0.277 nan 8.360 nan 0.000 0.452 368 R N 0.462 120.941 120.500 -0.035 0.000 2.066 368 R HA -0.111 4.229 4.340 0.000 0.000 0.232 368 R C 2.740 179.027 176.300 -0.021 0.000 1.131 368 R CA 1.526 57.608 56.100 -0.030 0.000 0.955 368 R CB -0.637 29.637 30.300 -0.043 0.000 0.851 368 R HN 0.197 nan 8.270 nan 0.000 0.432 369 V N -1.080 118.820 119.914 -0.023 0.000 2.343 369 V HA -0.155 3.965 4.120 0.000 0.000 0.247 369 V C 2.363 178.451 176.094 -0.010 0.000 1.051 369 V CA 1.834 64.124 62.300 -0.017 0.000 1.036 369 V CB -1.117 30.695 31.823 -0.018 0.000 0.654 369 V HN 0.252 nan 8.190 nan 0.000 0.451 370 A N 0.463 123.278 122.820 -0.010 0.000 1.902 370 A HA -0.201 4.119 4.320 0.000 0.000 0.217 370 A C 2.371 179.956 177.584 0.002 0.000 1.181 370 A CA 2.299 54.334 52.037 -0.004 0.000 0.623 370 A CB -0.622 18.375 19.000 -0.004 0.000 0.818 370 A HN 0.615 nan 8.150 nan 0.000 0.443 371 K N -1.266 119.137 120.400 0.005 0.000 2.057 371 K HA -0.049 4.271 4.320 0.000 0.000 0.206 371 K C 1.852 178.461 176.600 0.016 0.000 1.050 371 K CA 1.292 57.590 56.287 0.017 0.000 0.935 371 K CB -0.241 32.276 32.500 0.027 0.000 0.715 371 K HN 0.363 nan 8.250 nan 0.000 0.439 372 L N 0.042 121.268 121.223 0.005 0.000 2.240 372 L HA 0.036 4.376 4.340 0.000 0.000 0.211 372 L C 1.785 178.656 176.870 0.002 0.000 1.106 372 L CA 1.306 56.147 54.840 0.003 0.000 0.793 372 L CB -0.090 41.965 42.059 -0.007 0.000 0.927 372 L HN 0.053 nan 8.230 nan 0.000 0.446 373 A N -1.703 121.117 122.820 0.000 0.000 2.220 373 A HA 0.342 4.662 4.320 0.000 0.000 0.211 373 A C 2.101 179.686 177.584 0.001 0.000 1.176 373 A CA 0.532 52.569 52.037 -0.000 0.000 0.834 373 A CB -0.655 18.343 19.000 -0.003 0.000 0.868 373 A HN 0.405 nan 8.150 nan 0.000 0.488 374 G N -0.387 108.415 108.800 0.004 0.000 2.408 374 G HA2 0.379 4.339 3.960 0.000 0.000 0.215 374 G HA3 0.379 4.339 3.960 0.000 0.000 0.215 374 G C 1.146 176.049 174.900 0.005 0.000 1.156 374 G CA 0.702 45.804 45.100 0.004 0.000 0.793 374 G HN 1.610 nan 8.290 nan 0.000 0.535 375 G N -1.565 107.240 108.800 0.008 0.000 2.584 375 G HA2 0.019 3.979 3.960 0.000 0.000 0.229 375 G HA3 0.019 3.979 3.960 0.000 0.000 0.229 375 G C -0.699 174.207 174.900 0.009 0.000 1.320 375 G CA -0.191 44.914 45.100 0.009 0.000 0.891 375 G HN 1.114 nan 8.290 nan 0.000 0.573 376 V N 0.372 120.290 119.914 0.007 0.000 2.610 376 V HA 0.668 4.788 4.120 0.000 0.000 0.298 376 V C 0.590 176.685 176.094 0.002 0.000 1.067 376 V CA -0.042 62.260 62.300 0.005 0.000 0.894 376 V CB 1.178 33.005 31.823 0.006 0.000 1.015 376 V HN 2.187 nan 8.190 nan 0.000 0.432 377 A N 4.973 127.793 122.820 0.000 0.000 2.404 377 A HA 0.663 4.983 4.320 0.000 0.000 0.273 377 A C -0.275 177.309 177.584 -0.001 0.000 1.144 377 A CA -0.090 51.947 52.037 -0.000 0.000 0.806 377 A CB 0.429 19.429 19.000 -0.001 0.000 1.080 377 A HN 0.761 nan 8.150 nan 0.000 0.509 378 V N 4.828 124.742 119.914 -0.000 0.000 2.417 378 V HA 0.338 4.458 4.120 0.000 0.000 0.291 378 V C -0.049 176.045 176.094 -0.000 0.000 1.024 378 V CA -0.210 62.090 62.300 -0.000 0.000 0.861 378 V CB 1.353 33.175 31.823 -0.001 0.000 0.985 378 V HN 0.732 nan 8.190 nan 0.000 0.436 379 I N 5.131 125.702 120.570 0.001 0.000 2.330 379 I HA 0.403 4.573 4.170 0.000 0.000 0.289 379 I C 0.031 176.149 176.117 0.001 0.000 1.001 379 I CA -0.503 60.798 61.300 0.001 0.000 1.193 379 I CB 1.267 39.269 38.000 0.003 0.000 1.345 379 I HN 0.501 nan 8.210 nan 0.000 0.461 380 K N 6.121 126.521 120.400 0.001 0.000 2.292 380 K HA 0.406 4.726 4.320 0.000 0.000 0.270 380 K C -0.580 176.021 176.600 0.001 0.000 1.062 380 K CA -0.627 55.660 56.287 0.000 0.000 0.916 380 K CB 1.620 34.119 32.500 -0.001 0.000 1.166 380 K HN 0.325 nan 8.250 nan 0.000 0.458 381 V N 2.741 122.655 119.914 0.001 0.000 2.788 381 V HA -0.041 4.079 4.120 0.000 0.000 0.307 381 V C 1.527 177.621 176.094 0.000 0.000 1.069 381 V CA 0.112 62.412 62.300 0.001 0.000 1.173 381 V CB 0.522 32.346 31.823 0.002 0.000 0.925 381 V HN 0.945 nan 8.190 nan 0.000 0.492 382 G N 2.265 111.066 108.800 0.000 0.000 2.443 382 G HA2 0.446 4.406 3.960 0.000 0.000 0.286 382 G HA3 0.446 4.406 3.960 0.000 0.000 0.286 382 G C 0.346 175.245 174.900 -0.000 0.000 1.393 382 G CA 0.483 45.583 45.100 -0.000 0.000 1.080 382 G HN 1.250 nan 8.290 nan 0.000 0.566 383 A N -2.861 119.959 122.820 -0.001 0.000 2.196 383 A HA 0.815 5.135 4.320 0.000 0.000 0.174 383 A C 0.685 178.268 177.584 -0.001 0.000 1.272 383 A CA 1.076 53.113 52.037 -0.001 0.000 2.185 383 A CB -0.530 18.469 19.000 -0.001 0.000 2.596 383 A HN 2.591 nan 8.150 nan 0.000 1.043 384 A N -0.359 122.460 122.820 -0.001 0.000 2.611 384 A HA 0.516 4.836 4.320 0.000 0.000 0.281 384 A C 1.045 178.628 177.584 -0.001 0.000 1.396 384 A CA 1.332 53.369 52.037 -0.001 0.000 0.724 384 A CB -2.623 16.376 19.000 -0.001 0.000 1.126 384 A HN 3.449 nan 8.150 nan 0.000 0.384 385 T N -2.491 112.062 114.554 -0.001 0.000 0.545 385 T HA -0.070 4.280 4.350 0.000 0.000 0.773 385 T C 0.293 174.992 174.700 -0.001 0.000 0.992 385 T CA 1.378 63.477 62.100 -0.001 0.000 4.074 385 T CB -1.117 67.750 68.868 -0.001 0.000 2.301 385 T HN 1.928 nan 8.240 nan 0.000 0.398 386 E N 1.247 121.446 120.200 -0.001 0.000 2.130 386 E HA -0.148 4.202 4.350 0.000 0.000 0.196 386 E C 2.013 178.612 176.600 -0.001 0.000 0.998 386 E CA 2.158 58.557 56.400 -0.001 0.000 0.806 386 E CB -0.131 29.568 29.700 -0.001 0.000 0.738 386 E HN 0.659 nan 8.360 nan 0.000 0.459 387 V N 1.347 121.260 119.914 -0.001 0.000 2.237 387 V HA -0.268 3.852 4.120 0.000 0.000 0.245 387 V C 2.174 178.267 176.094 -0.002 0.000 1.046 387 V CA 2.314 64.613 62.300 -0.002 0.000 1.007 387 V CB -0.707 31.115 31.823 -0.002 0.000 0.638 387 V HN 0.297 nan 8.190 nan 0.000 0.445 388 E N -0.305 119.894 120.200 -0.002 0.000 2.118 388 E HA -0.259 4.091 4.350 0.000 0.000 0.195 388 E C 2.179 178.778 176.600 -0.001 0.000 0.992 388 E CA 1.475 57.874 56.400 -0.002 0.000 0.804 388 E CB -0.264 29.434 29.700 -0.002 0.000 0.741 388 E HN 0.447 nan 8.360 nan 0.000 0.458 389 M N 1.154 120.753 119.600 -0.001 0.000 2.086 389 M HA -0.167 4.313 4.480 0.000 0.000 0.261 389 M C 1.678 177.977 176.300 -0.000 0.000 1.067 389 M CA 1.558 56.857 55.300 -0.001 0.000 1.116 389 M CB -0.156 32.444 32.600 -0.001 0.000 1.348 389 M HN -0.121 nan 8.290 nan 0.000 0.407 390 K N 0.297 120.697 120.400 -0.001 0.000 2.209 390 K HA -0.166 4.154 4.320 0.000 0.000 0.204 390 K C 1.857 178.456 176.600 -0.001 0.000 1.048 390 K CA 1.251 57.538 56.287 -0.001 0.000 0.940 390 K CB -0.498 32.002 32.500 -0.001 0.000 0.729 390 K HN 0.601 nan 8.250 nan 0.000 0.451 391 E N 1.349 121.549 120.200 -0.001 0.000 2.016 391 E HA -0.156 4.194 4.350 0.000 0.000 0.190 391 E C 2.062 178.661 176.600 -0.002 0.000 0.985 391 E CA 0.898 57.297 56.400 -0.002 0.000 0.802 391 E CB 0.080 29.778 29.700 -0.003 0.000 0.762 391 E HN 0.132 nan 8.360 nan 0.000 0.448 392 K N 1.061 121.461 120.400 -0.001 0.000 2.152 392 K HA -0.226 4.094 4.320 0.000 0.000 0.206 392 K C 2.251 178.852 176.600 0.001 0.000 1.048 392 K CA 1.585 57.872 56.287 -0.000 0.000 0.933 392 K CB -0.074 32.426 32.500 0.000 0.000 0.721 392 K HN -0.042 nan 8.250 nan 0.000 0.447 393 K N 0.077 120.478 120.400 0.001 0.000 2.063 393 K HA -0.155 4.165 4.320 0.000 0.000 0.208 393 K C 1.934 178.536 176.600 0.004 0.000 1.048 393 K CA 1.300 57.589 56.287 0.003 0.000 0.928 393 K CB -0.180 32.322 32.500 0.003 0.000 0.713 393 K HN 0.230 nan 8.250 nan 0.000 0.442 394 A N 1.435 124.256 122.820 0.001 0.000 1.902 394 A HA -0.154 4.166 4.320 0.000 0.000 0.217 394 A C 2.095 179.680 177.584 0.001 0.000 1.181 394 A CA 1.403 53.440 52.037 -0.000 0.000 0.623 394 A CB -0.460 18.538 19.000 -0.004 0.000 0.818 394 A HN 0.322 nan 8.150 nan 0.000 0.443 395 R N -0.675 119.826 120.500 0.001 0.000 2.073 395 R HA -0.094 4.246 4.340 0.000 0.000 0.234 395 R C 2.045 178.350 176.300 0.008 0.000 1.134 395 R CA 1.520 57.621 56.100 0.002 0.000 0.952 395 R CB -0.626 29.674 30.300 0.001 0.000 0.850 395 R HN 0.398 nan 8.270 nan 0.000 0.433 396 V N 1.333 121.253 119.914 0.009 0.000 2.407 396 V HA -0.242 3.878 4.120 0.000 0.000 0.248 396 V C 2.040 178.147 176.094 0.022 0.000 1.055 396 V CA 1.800 64.107 62.300 0.013 0.000 1.049 396 V CB -0.465 31.363 31.823 0.010 0.000 0.662 396 V HN 0.359 nan 8.190 nan 0.000 0.455 397 E N -0.069 120.144 120.200 0.021 0.000 2.031 397 E HA -0.230 4.120 4.350 0.000 0.000 0.193 397 E C 2.044 178.677 176.600 0.055 0.000 0.994 397 E CA 1.597 58.017 56.400 0.034 0.000 0.800 397 E CB -0.176 29.539 29.700 0.024 0.000 0.752 397 E HN 0.630 nan 8.360 nan 0.000 0.447 398 D N 0.329 120.749 120.400 0.032 0.000 2.084 398 D HA -0.131 4.509 4.640 0.000 0.000 0.196 398 D C 1.965 178.303 176.300 0.063 0.000 0.985 398 D CA 1.255 55.273 54.000 0.031 0.000 0.826 398 D CB -0.322 40.474 40.800 -0.007 0.000 0.978 398 D HN 0.141 nan 8.370 nan 0.000 0.456 399 A N 1.117 123.961 122.820 0.040 0.000 1.948 399 A HA -0.193 4.127 4.320 0.000 0.000 0.220 399 A C 2.187 179.799 177.584 0.048 0.000 1.177 399 A CA 1.239 53.298 52.037 0.037 0.000 0.636 399 A CB -0.728 18.285 19.000 0.021 0.000 0.815 399 A HN 0.238 nan 8.150 nan 0.000 0.449 400 L N -0.934 120.321 121.223 0.052 0.000 2.027 400 L HA -0.166 4.174 4.340 0.000 0.000 0.206 400 L C 2.399 179.302 176.870 0.054 0.000 1.074 400 L CA 2.676 57.541 54.840 0.041 0.000 0.745 400 L CB -0.895 41.184 42.059 0.034 0.000 0.898 400 L HN 0.617 nan 8.230 nan 0.000 0.433 401 H N -0.139 118.930 119.070 -0.003 0.000 2.319 401 H HA -0.158 4.398 4.556 0.000 0.000 0.299 401 H C 1.912 177.240 175.328 -0.001 0.000 1.092 401 H CA 1.883 57.929 56.048 -0.003 0.000 1.302 401 H CB 0.066 29.826 29.762 -0.003 0.000 1.373 401 H HN 0.481 nan 8.280 nan 0.000 0.497 402 A N -0.143 122.798 122.820 0.202 0.000 1.873 402 A HA -0.132 4.188 4.320 0.000 0.000 0.215 402 A C 2.701 180.316 177.584 0.051 0.000 1.186 402 A CA 2.034 54.151 52.037 0.132 0.000 0.616 402 A CB -0.998 18.055 19.000 0.088 0.000 0.823 402 A HN 0.524 nan 8.150 nan 0.000 0.442 403 T N -0.473 114.100 114.554 0.032 0.000 2.788 403 T HA -0.145 4.205 4.350 0.000 0.000 0.268 403 T C 2.152 176.846 174.700 -0.011 0.000 1.044 403 T CA 1.345 63.450 62.100 0.009 0.000 1.139 403 T CB -0.261 68.612 68.868 0.008 0.000 0.867 403 T HN 0.311 nan 8.240 nan 0.000 0.454 404 R N 1.558 122.036 120.500 -0.036 0.000 2.083 404 R HA 0.026 4.366 4.340 0.000 0.000 0.237 404 R C 2.591 178.854 176.300 -0.063 0.000 1.137 404 R CA 1.969 58.029 56.100 -0.067 0.000 0.951 404 R CB -1.159 29.063 30.300 -0.130 0.000 0.851 404 R HN 0.425 nan 8.270 nan 0.000 0.434 405 A N 0.460 123.239 122.820 -0.068 0.000 1.902 405 A HA -0.092 4.228 4.320 0.000 0.000 0.217 405 A C 2.397 179.975 177.584 -0.009 0.000 1.181 405 A CA 2.097 54.113 52.037 -0.035 0.000 0.623 405 A CB -0.832 18.169 19.000 0.002 0.000 0.818 405 A HN 0.451 nan 8.150 nan 0.000 0.443 406 A N -0.639 122.181 122.820 0.001 0.000 1.940 406 A HA -0.044 4.276 4.320 0.000 0.000 0.219 406 A C 2.212 179.796 177.584 -0.001 0.000 1.176 406 A CA 1.883 53.923 52.037 0.005 0.000 0.631 406 A CB -0.906 18.099 19.000 0.009 0.000 0.814 406 A HN 0.420 nan 8.150 nan 0.000 0.446 407 V N -0.080 119.829 119.914 -0.007 0.000 2.427 407 V HA -0.240 3.880 4.120 0.000 0.000 0.248 407 V C 2.378 178.467 176.094 -0.008 0.000 1.051 407 V CA 2.191 64.487 62.300 -0.008 0.000 1.048 407 V CB -0.735 31.081 31.823 -0.012 0.000 0.666 407 V HN 0.643 nan 8.190 nan 0.000 0.456 408 E N -0.045 120.148 120.200 -0.012 0.000 2.047 408 E HA -0.175 4.175 4.350 0.000 0.000 0.191 408 E C 1.669 178.267 176.600 -0.003 0.000 0.987 408 E CA 1.426 57.820 56.400 -0.010 0.000 0.799 408 E CB 0.003 29.694 29.700 -0.015 0.000 0.752 408 E HN 0.656 nan 8.360 nan 0.000 0.449 409 E N -0.760 119.440 120.200 -0.000 0.000 2.676 409 E HA 0.229 4.579 4.350 0.000 0.000 0.222 409 E C 0.252 176.855 176.600 0.005 0.000 0.968 409 E CA 0.104 56.506 56.400 0.003 0.000 1.090 409 E CB 1.618 31.321 29.700 0.005 0.000 1.066 409 E HN 0.243 nan 8.360 nan 0.000 0.496 410 G N 1.188 109.991 108.800 0.005 0.000 2.615 410 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 410 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 410 G C -0.336 174.570 174.900 0.010 0.000 1.339 410 G CA -0.473 44.631 45.100 0.007 0.000 0.884 410 G HN 0.495 nan 8.290 nan 0.000 0.559 411 V N -2.818 117.103 119.914 0.011 0.000 3.040 411 V HA 0.988 5.108 4.120 0.000 0.000 0.312 411 V C 0.508 176.610 176.094 0.014 0.000 1.115 411 V CA 0.042 62.349 62.300 0.013 0.000 0.998 411 V CB 1.293 33.123 31.823 0.012 0.000 1.042 411 V HN 2.457 nan 8.190 nan 0.000 0.433 412 V N -1.201 118.722 119.914 0.015 0.000 3.160 412 V HA 1.009 5.129 4.120 0.000 0.000 0.310 412 V C 0.439 176.542 176.094 0.016 0.000 1.181 412 V CA -0.723 61.587 62.300 0.016 0.000 1.047 412 V CB 1.260 33.093 31.823 0.017 0.000 1.068 412 V HN 2.098 nan 8.190 nan 0.000 0.441 413 A N 1.007 123.838 122.820 0.018 0.000 2.546 413 A HA 0.615 4.935 4.320 0.000 0.000 0.243 413 A C 0.905 178.496 177.584 0.011 0.000 1.063 413 A CA 0.719 52.765 52.037 0.016 0.000 0.757 413 A CB -0.540 18.474 19.000 0.023 0.000 0.991 413 A HN 1.974 nan 8.150 nan 0.000 0.503 414 G N 0.730 109.532 108.800 0.003 0.000 2.494 414 G HA2 0.515 4.475 3.960 0.000 0.000 0.270 414 G HA3 0.515 4.475 3.960 0.000 0.000 0.270 414 G C 1.153 176.051 174.900 -0.002 0.000 1.423 414 G CA -0.033 45.067 45.100 0.000 0.000 1.055 414 G HN 2.255 nan 8.290 nan 0.000 0.536 415 G N -1.993 106.805 108.800 -0.004 0.000 2.258 415 G HA2 0.200 4.160 3.960 0.000 0.000 0.274 415 G HA3 0.200 4.160 3.960 0.000 0.000 0.274 415 G C 1.513 176.420 174.900 0.012 0.000 1.021 415 G CA 1.223 46.324 45.100 0.001 0.000 0.798 415 G HN 2.461 nan 8.290 nan 0.000 0.507 416 G N -2.351 106.456 108.800 0.012 0.000 2.175 416 G HA2 -0.128 3.832 3.960 0.000 0.000 0.265 416 G HA3 -0.128 3.832 3.960 0.000 0.000 0.265 416 G C 1.834 176.745 174.900 0.019 0.000 0.979 416 G CA 1.921 47.030 45.100 0.015 0.000 0.663 416 G HN 2.236 nan 8.290 nan 0.000 0.533 417 V N -1.552 118.373 119.914 0.019 0.000 2.871 417 V HA 0.388 4.508 4.120 0.000 0.000 0.256 417 V C 2.706 178.818 176.094 0.031 0.000 1.082 417 V CA 1.940 64.257 62.300 0.028 0.000 1.105 417 V CB -0.426 31.413 31.823 0.027 0.000 0.713 417 V HN 1.339 nan 8.190 nan 0.000 0.473 418 A N 0.922 123.757 122.820 0.025 0.000 1.865 418 A HA -0.102 4.218 4.320 0.000 0.000 0.217 418 A C 2.205 179.803 177.584 0.024 0.000 1.191 418 A CA 2.314 54.366 52.037 0.025 0.000 0.623 418 A CB -0.798 18.214 19.000 0.020 0.000 0.826 418 A HN 0.595 nan 8.150 nan 0.000 0.444 419 L N -0.641 120.594 121.223 0.021 0.000 2.191 419 L HA -0.128 4.212 4.340 0.000 0.000 0.212 419 L C 2.427 179.310 176.870 0.021 0.000 1.103 419 L CA 0.810 55.662 54.840 0.019 0.000 0.769 419 L CB -0.376 41.694 42.059 0.017 0.000 0.908 419 L HN 0.401 nan 8.230 nan 0.000 0.438 420 I N -0.806 119.780 120.570 0.026 0.000 2.315 420 I HA -0.220 3.950 4.170 0.000 0.000 0.248 420 I C 2.647 178.784 176.117 0.034 0.000 1.117 420 I CA 0.768 62.086 61.300 0.030 0.000 1.404 420 I CB -0.181 37.841 38.000 0.037 0.000 1.071 420 I HN 0.270 nan 8.210 nan 0.000 0.419 421 R N 0.259 120.782 120.500 0.037 0.000 2.075 421 R HA -0.063 4.277 4.340 0.000 0.000 0.232 421 R C 2.244 178.561 176.300 0.028 0.000 1.126 421 R CA 0.965 57.089 56.100 0.039 0.000 0.963 421 R CB -1.001 29.324 30.300 0.042 0.000 0.858 421 R HN 0.235 nan 8.270 nan 0.000 0.435 422 V N 1.498 121.426 119.914 0.023 0.000 2.295 422 V HA -0.239 3.881 4.120 0.000 0.000 0.246 422 V C 2.575 178.679 176.094 0.016 0.000 1.049 422 V CA 1.925 64.236 62.300 0.017 0.000 1.024 422 V CB -0.952 30.880 31.823 0.014 0.000 0.648 422 V HN 0.316 nan 8.190 nan 0.000 0.447 423 A N 0.913 123.743 122.820 0.017 0.000 1.892 423 A HA -0.271 4.050 4.320 0.000 0.000 0.218 423 A C 2.552 180.145 177.584 0.016 0.000 1.188 423 A CA 2.733 54.779 52.037 0.015 0.000 0.631 423 A CB -0.967 18.042 19.000 0.016 0.000 0.822 423 A HN 0.720 nan 8.150 nan 0.000 0.447 424 S N -0.101 115.611 115.700 0.020 0.000 2.399 424 S HA -0.173 4.297 4.470 0.000 0.000 0.231 424 S C 1.711 176.321 174.600 0.016 0.000 1.022 424 S CA 1.514 59.726 58.200 0.019 0.000 0.983 424 S CB -0.387 62.828 63.200 0.026 0.000 0.803 424 S HN 0.628 nan 8.310 nan 0.000 0.480 425 K N 0.810 121.219 120.400 0.016 0.000 2.365 425 K HA 0.204 4.524 4.320 0.000 0.000 0.199 425 K C 1.168 177.774 176.600 0.010 0.000 1.045 425 K CA 0.646 56.940 56.287 0.013 0.000 0.962 425 K CB -0.238 32.270 32.500 0.013 0.000 0.759 425 K HN 0.450 nan 8.250 nan 0.000 0.469 426 L N -0.078 121.150 121.223 0.009 0.000 2.700 426 L HA 0.209 4.549 4.340 0.000 0.000 0.234 426 L C 1.878 178.752 176.870 0.007 0.000 1.156 426 L CA -0.205 54.639 54.840 0.007 0.000 0.946 426 L CB -0.145 41.918 42.059 0.006 0.000 1.216 426 L HN 0.034 nan 8.230 nan 0.000 0.493 427 A N 0.293 123.117 122.820 0.008 0.000 2.084 427 A HA -0.216 4.104 4.320 0.000 0.000 0.221 427 A C 1.649 179.236 177.584 0.005 0.000 1.161 427 A CA 1.820 53.861 52.037 0.007 0.000 0.653 427 A CB -0.229 18.776 19.000 0.008 0.000 0.802 427 A HN 0.377 nan 8.150 nan 0.000 0.457 428 D N -1.329 119.074 120.400 0.005 0.000 2.349 428 D HA 0.144 4.784 4.640 0.000 0.000 0.214 428 D C 0.269 176.571 176.300 0.003 0.000 1.063 428 D CA -0.276 53.726 54.000 0.004 0.000 0.847 428 D CB -0.064 40.738 40.800 0.003 0.000 0.933 428 D HN 0.338 nan 8.370 nan 0.000 0.513 429 L N 2.057 123.282 121.223 0.003 0.000 2.540 429 L HA 0.022 4.362 4.340 0.000 0.000 0.276 429 L C 0.197 177.068 176.870 0.002 0.000 1.212 429 L CA 0.725 55.567 54.840 0.002 0.000 0.893 429 L CB 0.091 42.152 42.059 0.002 0.000 1.138 429 L HN -0.196 nan 8.230 nan 0.000 0.491 430 R N 3.092 123.593 120.500 0.002 0.000 2.836 430 R HA 0.734 5.074 4.340 0.000 0.000 0.269 430 R C -0.232 176.068 176.300 0.001 0.000 1.010 430 R CA -0.337 55.764 56.100 0.002 0.000 0.930 430 R CB 1.523 31.824 30.300 0.002 0.000 1.218 430 R HN 0.803 nan 8.270 nan 0.000 0.473 431 G N -0.423 108.378 108.800 0.001 0.000 3.107 431 G HA2 0.230 4.190 3.960 0.000 0.000 0.232 431 G HA3 0.230 4.190 3.960 0.000 0.000 0.232 431 G C 0.033 174.933 174.900 0.001 0.000 1.339 431 G CA -0.292 44.809 45.100 0.001 0.000 1.033 431 G HN 0.407 nan 8.290 nan 0.000 0.567 432 Q N -0.568 119.232 119.800 0.001 0.000 2.311 432 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 432 Q C 0.162 176.162 176.000 0.001 0.000 0.954 432 Q CA 1.085 56.889 55.803 0.001 0.000 0.885 432 Q CB 0.012 28.751 28.738 0.001 0.000 0.963 432 Q HN 0.611 nan 8.270 nan 0.000 0.471 433 N N -3.021 115.680 118.700 0.002 0.000 3.106 433 N HA 0.369 5.109 4.740 0.000 0.000 0.253 433 N C -0.187 175.324 175.510 0.002 0.000 1.506 433 N CA -0.071 52.980 53.050 0.002 0.000 0.876 433 N CB 0.175 38.663 38.487 0.002 0.000 1.452 433 N HN -0.148 nan 8.380 nan 0.000 0.542 434 A N -0.271 122.550 122.820 0.002 0.000 1.908 434 A HA -0.181 4.139 4.320 0.000 0.000 0.218 434 A C 1.262 178.848 177.584 0.002 0.000 1.181 434 A CA 2.046 54.084 52.037 0.002 0.000 0.627 434 A CB -1.044 17.957 19.000 0.002 0.000 0.818 434 A HN 0.735 nan 8.150 nan 0.000 0.445 435 D N -0.542 119.860 120.400 0.003 0.000 2.144 435 D HA -0.139 4.501 4.640 0.000 0.000 0.199 435 D C 2.171 178.473 176.300 0.003 0.000 0.984 435 D CA 1.328 55.330 54.000 0.003 0.000 0.834 435 D CB -0.347 40.455 40.800 0.004 0.000 0.955 435 D HN 0.625 nan 8.370 nan 0.000 0.465 436 Q N -0.054 119.747 119.800 0.003 0.000 2.172 436 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 436 Q C 1.716 177.718 176.000 0.003 0.000 0.964 436 Q CA 0.580 56.384 55.803 0.003 0.000 0.855 436 Q CB 0.068 28.808 28.738 0.002 0.000 0.918 436 Q HN 0.239 nan 8.270 nan 0.000 0.444 437 N N 0.052 118.753 118.700 0.002 0.000 2.188 437 N HA -0.113 4.627 4.740 0.000 0.000 0.184 437 N C 1.837 177.349 175.510 0.003 0.000 1.018 437 N CA 0.906 53.957 53.050 0.003 0.000 0.858 437 N CB -0.212 38.277 38.487 0.002 0.000 0.989 437 N HN 0.039 nan 8.380 nan 0.000 0.426 438 V N 0.866 120.782 119.914 0.003 0.000 2.343 438 V HA -0.140 3.980 4.120 0.000 0.000 0.247 438 V C 2.425 178.521 176.094 0.004 0.000 1.051 438 V CA 1.976 64.278 62.300 0.004 0.000 1.036 438 V CB -1.204 30.621 31.823 0.004 0.000 0.654 438 V HN 0.332 nan 8.190 nan 0.000 0.451 439 G N -0.071 108.731 108.800 0.004 0.000 2.440 439 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 439 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 439 G C 1.580 176.482 174.900 0.004 0.000 1.154 439 G CA 1.070 46.173 45.100 0.004 0.000 0.767 439 G HN 0.485 nan 8.290 nan 0.000 0.552 440 I N 0.326 120.898 120.570 0.003 0.000 2.163 440 I HA -0.159 4.011 4.170 0.000 0.000 0.243 440 I C 2.724 178.844 176.117 0.004 0.000 1.085 440 I CA 1.069 62.371 61.300 0.003 0.000 1.347 440 I CB -0.093 37.908 38.000 0.003 0.000 1.044 440 I HN 0.011 nan 8.210 nan 0.000 0.408 441 K N 0.513 120.916 120.400 0.004 0.000 2.097 441 K HA -0.071 4.249 4.320 0.000 0.000 0.205 441 K C 2.137 178.741 176.600 0.005 0.000 1.050 441 K CA 0.988 57.278 56.287 0.005 0.000 0.938 441 K CB -0.753 31.750 32.500 0.004 0.000 0.718 441 K HN 0.205 nan 8.250 nan 0.000 0.442 442 V N 1.729 121.646 119.914 0.005 0.000 2.332 442 V HA -0.277 3.843 4.120 0.000 0.000 0.248 442 V C 2.461 178.559 176.094 0.006 0.000 1.055 442 V CA 2.101 64.405 62.300 0.006 0.000 1.038 442 V CB -0.786 31.041 31.823 0.006 0.000 0.651 442 V HN 0.307 nan 8.190 nan 0.000 0.450 443 A N -0.377 122.446 122.820 0.006 0.000 1.872 443 A HA -0.079 4.241 4.320 0.000 0.000 0.214 443 A C 2.179 179.767 177.584 0.007 0.000 1.187 443 A CA 1.482 53.523 52.037 0.006 0.000 0.614 443 A CB -0.473 18.529 19.000 0.004 0.000 0.826 443 A HN 0.487 nan 8.150 nan 0.000 0.442 444 L N -1.122 120.105 121.223 0.007 0.000 2.079 444 L HA -0.191 4.149 4.340 0.000 0.000 0.210 444 L C 2.819 179.695 176.870 0.009 0.000 1.081 444 L CA 1.753 56.598 54.840 0.008 0.000 0.752 444 L CB -0.563 41.501 42.059 0.008 0.000 0.896 444 L HN 0.429 nan 8.230 nan 0.000 0.433 445 R N 0.252 120.757 120.500 0.008 0.000 2.066 445 R HA -0.141 4.199 4.340 0.000 0.000 0.232 445 R C 2.408 178.713 176.300 0.008 0.000 1.131 445 R CA 1.388 57.493 56.100 0.008 0.000 0.955 445 R CB -0.248 30.055 30.300 0.006 0.000 0.851 445 R HN 0.340 nan 8.270 nan 0.000 0.432 446 A N 0.612 123.436 122.820 0.008 0.000 1.978 446 A HA -0.184 4.136 4.320 0.000 0.000 0.220 446 A C 2.082 179.672 177.584 0.010 0.000 1.170 446 A CA 1.458 53.500 52.037 0.009 0.000 0.636 446 A CB -0.432 18.575 19.000 0.010 0.000 0.810 446 A HN 0.343 nan 8.150 nan 0.000 0.448 447 M N -0.808 118.799 119.600 0.011 0.000 2.446 447 M HA -0.141 4.339 4.480 0.000 0.000 0.263 447 M C 1.621 177.929 176.300 0.013 0.000 1.066 447 M CA 1.176 56.483 55.300 0.012 0.000 1.087 447 M CB -0.226 32.381 32.600 0.012 0.000 1.406 447 M HN 0.489 nan 8.290 nan 0.000 0.459 448 E N 0.006 120.213 120.200 0.011 0.000 2.318 448 E HA -0.007 4.343 4.350 0.000 0.000 0.193 448 E C 2.111 178.715 176.600 0.007 0.000 0.998 448 E CA 0.551 56.957 56.400 0.010 0.000 0.859 448 E CB 0.026 29.732 29.700 0.009 0.000 0.812 448 E HN 0.488 nan 8.360 nan 0.000 0.492 449 A N 2.383 125.207 122.820 0.007 0.000 1.903 449 A HA -0.189 4.131 4.320 0.000 0.000 0.219 449 A C -0.325 177.261 177.584 0.004 0.000 1.191 449 A CA 1.610 53.650 52.037 0.005 0.000 0.638 449 A CB -1.542 17.463 19.000 0.007 0.000 0.823 449 A HN 0.153 nan 8.150 nan 0.000 0.451 450 P HA -0.160 nan 4.420 nan 0.000 0.214 450 P C 1.849 179.153 177.300 0.006 0.000 1.163 450 P CA 1.120 64.225 63.100 0.008 0.000 0.883 450 P CB -0.146 31.561 31.700 0.012 0.000 0.788 451 L N -0.756 120.471 121.223 0.007 0.000 2.012 451 L HA -0.200 4.140 4.340 0.000 0.000 0.210 451 L C 2.469 179.333 176.870 -0.010 0.000 1.073 451 L CA 1.786 56.629 54.840 0.004 0.000 0.748 451 L CB -0.332 41.731 42.059 0.006 0.000 0.891 451 L HN -0.200 nan 8.230 nan 0.000 0.431 452 R N -0.747 119.745 120.500 -0.013 0.000 2.083 452 R HA -0.241 4.099 4.340 0.000 0.000 0.237 452 R C 2.354 178.642 176.300 -0.020 0.000 1.137 452 R CA 1.833 57.919 56.100 -0.023 0.000 0.951 452 R CB -0.407 29.884 30.300 -0.016 0.000 0.851 452 R HN 0.391 nan 8.270 nan 0.000 0.434 453 Q N 0.957 120.752 119.800 -0.008 0.000 2.119 453 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 453 Q C 1.809 177.808 176.000 -0.002 0.000 0.972 453 Q CA 1.458 57.258 55.803 -0.005 0.000 0.847 453 Q CB -0.105 28.633 28.738 -0.001 0.000 0.903 453 Q HN 0.357 nan 8.270 nan 0.000 0.433 454 I N -0.843 119.730 120.570 0.004 0.000 2.179 454 I HA -0.278 3.892 4.170 0.000 0.000 0.242 454 I C 1.999 178.129 176.117 0.023 0.000 1.088 454 I CA 0.981 62.290 61.300 0.016 0.000 1.357 454 I CB -0.285 37.731 38.000 0.028 0.000 1.051 454 I HN 0.072 nan 8.210 nan 0.000 0.409 455 V N 0.603 120.517 119.914 -0.001 0.000 2.295 455 V HA -0.287 3.833 4.120 0.000 0.000 0.246 455 V C 2.401 178.479 176.094 -0.027 0.000 1.049 455 V CA 1.693 63.970 62.300 -0.039 0.000 1.024 455 V CB -0.562 31.166 31.823 -0.159 0.000 0.648 455 V HN 0.356 nan 8.190 nan 0.000 0.447 456 L N 0.926 122.134 121.223 -0.025 0.000 2.079 456 L HA -0.169 4.171 4.340 0.000 0.000 0.210 456 L C 2.128 178.995 176.870 -0.004 0.000 1.081 456 L CA 1.952 56.782 54.840 -0.017 0.000 0.752 456 L CB -0.860 41.190 42.059 -0.014 0.000 0.896 456 L HN 0.343 nan 8.230 nan 0.000 0.433 457 N N -1.446 117.255 118.700 0.002 0.000 2.453 457 N HA -0.127 4.613 4.740 0.000 0.000 0.183 457 N C 1.719 177.236 175.510 0.012 0.000 1.041 457 N CA 1.378 54.432 53.050 0.006 0.000 0.900 457 N CB -0.625 37.865 38.487 0.005 0.000 0.961 457 N HN 0.428 nan 8.380 nan 0.000 0.443 458 C N -0.792 118.522 119.300 0.023 0.000 2.514 458 C HA 0.241 4.701 4.460 0.000 0.000 0.271 458 C C 1.763 176.769 174.990 0.026 0.000 1.399 458 C CA 0.572 59.612 59.018 0.037 0.000 1.765 458 C CB -0.961 26.831 27.740 0.086 0.000 1.893 458 C HN 0.623 nan 8.230 nan 0.000 0.531 459 G N 0.533 109.340 108.800 0.013 0.000 2.141 459 G HA2 -0.145 3.815 3.960 0.000 0.000 0.231 459 G HA3 -0.145 3.815 3.960 0.000 0.000 0.231 459 G C -0.181 174.721 174.900 0.003 0.000 0.984 459 G CA 0.099 45.203 45.100 0.008 0.000 0.660 459 G HN 0.460 nan 8.290 nan 0.000 0.525 460 E N 0.321 120.517 120.200 -0.007 0.000 2.302 460 E HA 0.482 4.832 4.350 0.000 0.000 0.255 460 E C 0.197 176.767 176.600 -0.051 0.000 1.099 460 E CA -0.653 55.728 56.400 -0.031 0.000 0.929 460 E CB 0.508 30.165 29.700 -0.071 0.000 1.203 460 E HN 0.490 nan 8.360 nan 0.000 0.459 461 E N 1.454 121.616 120.200 -0.063 0.000 2.044 461 E HA 0.144 4.494 4.350 0.000 0.000 0.282 461 E C -1.774 174.779 176.600 -0.078 0.000 1.031 461 E CA -1.636 54.732 56.400 -0.053 0.000 0.824 461 E CB 1.043 30.724 29.700 -0.031 0.000 1.076 461 E HN 0.120 nan 8.360 nan 0.000 0.395 462 P HA -0.234 nan 4.420 nan 0.000 0.215 462 P C 1.182 178.451 177.300 -0.052 0.000 1.163 462 P CA 1.304 64.365 63.100 -0.066 0.000 0.894 462 P CB 0.293 31.969 31.700 -0.040 0.000 0.791 463 S N -1.185 114.496 115.700 -0.032 0.000 2.399 463 S HA -0.098 4.372 4.470 0.000 0.000 0.231 463 S C 1.942 176.533 174.600 -0.014 0.000 1.022 463 S CA 1.035 59.224 58.200 -0.018 0.000 0.983 463 S CB -1.025 62.168 63.200 -0.011 0.000 0.803 463 S HN -0.064 nan 8.310 nan 0.000 0.480 464 V N 1.122 121.024 119.914 -0.020 0.000 2.270 464 V HA -0.106 4.014 4.120 0.000 0.000 0.245 464 V C 2.288 178.387 176.094 0.010 0.000 1.043 464 V CA 1.385 63.682 62.300 -0.005 0.000 1.014 464 V CB -0.656 31.164 31.823 -0.004 0.000 0.645 464 V HN 0.331 nan 8.190 nan 0.000 0.447 465 V N 0.377 120.267 119.914 -0.041 0.000 2.343 465 V HA -0.236 3.884 4.120 0.000 0.000 0.247 465 V C 2.719 178.826 176.094 0.021 0.000 1.051 465 V CA 1.951 64.222 62.300 -0.047 0.000 1.036 465 V CB -1.176 30.408 31.823 -0.400 0.000 0.654 465 V HN 0.546 nan 8.190 nan 0.000 0.451 466 A N 0.507 123.318 122.820 -0.015 0.000 1.883 466 A HA -0.318 4.002 4.320 0.000 0.000 0.217 466 A C 2.077 179.688 177.584 0.044 0.000 1.186 466 A CA 2.477 54.523 52.037 0.014 0.000 0.624 466 A CB -0.926 18.074 19.000 -0.001 0.000 0.822 466 A HN 0.619 nan 8.150 nan 0.000 0.444 467 N N -0.787 117.933 118.700 0.034 0.000 2.104 467 N HA -0.130 4.610 4.740 0.000 0.000 0.190 467 N C 1.701 177.244 175.510 0.055 0.000 1.024 467 N CA 2.347 55.418 53.050 0.035 0.000 0.853 467 N CB -0.361 38.137 38.487 0.018 0.000 1.008 467 N HN 0.410 nan 8.380 nan 0.000 0.424 468 T N -0.512 114.085 114.554 0.071 0.000 2.737 468 T HA -0.073 4.277 4.350 0.000 0.000 0.265 468 T C 1.951 176.777 174.700 0.209 0.000 1.038 468 T CA 1.286 63.430 62.100 0.072 0.000 1.144 468 T CB -0.434 68.408 68.868 -0.045 0.000 0.866 468 T HN 0.018 nan 8.240 nan 0.000 0.434 469 V N 1.651 121.714 119.914 0.247 0.000 2.295 469 V HA -0.184 3.936 4.120 0.000 0.000 0.246 469 V C 2.469 178.697 176.094 0.223 0.000 1.049 469 V CA 1.583 64.034 62.300 0.252 0.000 1.024 469 V CB -0.492 31.416 31.823 0.142 0.000 0.648 469 V HN 0.465 nan 8.190 nan 0.000 0.447 470 K N 0.160 120.641 120.400 0.135 0.000 2.209 470 K HA -0.118 4.202 4.320 0.000 0.000 0.204 470 K C 2.182 178.836 176.600 0.090 0.000 1.048 470 K CA 1.314 57.659 56.287 0.097 0.000 0.940 470 K CB -0.543 31.993 32.500 0.060 0.000 0.729 470 K HN 0.588 nan 8.250 nan 0.000 0.451 471 G N 1.099 109.955 108.800 0.093 0.000 2.422 471 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 471 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 471 G C 0.874 175.788 174.900 0.024 0.000 1.140 471 G CA 0.800 45.927 45.100 0.046 0.000 0.775 471 G HN 0.386 nan 8.290 nan 0.000 0.545 472 G N -0.142 108.713 108.800 0.091 0.000 2.531 472 G HA2 0.496 4.456 3.960 0.000 0.000 0.253 472 G HA3 0.496 4.456 3.960 0.000 0.000 0.253 472 G C -0.593 174.351 174.900 0.073 0.000 1.439 472 G CA 0.350 45.433 45.100 -0.027 0.000 1.056 472 G HN 0.443 nan 8.290 nan 0.000 0.555 473 D N -3.959 116.493 120.400 0.086 0.000 2.692 473 D HA 0.510 5.150 4.640 0.000 0.000 0.290 473 D C 0.558 176.928 176.300 0.116 0.000 1.281 473 D CA 0.492 54.547 54.000 0.092 0.000 0.804 473 D CB 0.512 41.334 40.800 0.036 0.000 1.331 473 D HN 1.714 nan 8.370 nan 0.000 0.432 474 G N 0.544 109.396 108.800 0.087 0.000 2.550 474 G HA2 -0.339 3.621 3.960 0.000 0.000 0.277 474 G HA3 -0.339 3.621 3.960 0.000 0.000 0.277 474 G C 0.236 175.199 174.900 0.105 0.000 1.190 474 G CA 0.379 45.528 45.100 0.081 0.000 0.971 474 G HN 0.769 nan 8.290 nan 0.000 0.559 475 N N -0.009 118.755 118.700 0.107 0.000 2.370 475 N HA 0.222 4.962 4.740 0.000 0.000 0.198 475 N C 0.232 175.826 175.510 0.140 0.000 1.156 475 N CA -0.107 53.002 53.050 0.098 0.000 0.839 475 N CB 0.173 38.701 38.487 0.070 0.000 0.989 475 N HN 0.469 nan 8.380 nan 0.000 0.468 476 Y N 1.549 121.884 120.300 0.057 0.000 2.544 476 Y HA 0.334 4.884 4.550 0.000 0.000 0.330 476 Y C 0.650 176.620 175.900 0.116 0.000 1.136 476 Y CA 0.077 58.228 58.100 0.085 0.000 1.417 476 Y CB 0.100 38.608 38.460 0.080 0.000 1.229 476 Y HN -0.000 nan 8.280 nan 0.000 0.532 477 G N 4.150 112.722 108.800 -0.380 0.000 2.682 477 G HA2 0.263 4.223 3.960 0.000 0.000 0.303 477 G HA3 0.263 4.223 3.960 0.000 0.000 0.303 477 G C -2.453 172.286 174.900 -0.267 0.000 1.341 477 G CA -0.938 44.010 45.100 -0.254 0.000 0.784 477 G HN 0.509 nan 8.290 nan 0.000 0.497 478 Y N 1.517 121.617 120.300 -0.334 0.000 2.331 478 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 478 Y C -0.010 175.709 175.900 -0.301 0.000 0.976 478 Y CA -1.314 56.495 58.100 -0.485 0.000 1.137 478 Y CB 1.481 39.633 38.460 -0.514 0.000 1.172 478 Y HN 0.411 nan 8.280 nan 0.000 0.478 479 N N 4.858 123.098 118.700 -0.767 0.000 2.439 479 N HA 0.160 4.900 4.740 0.000 0.000 0.243 479 N C 0.437 175.486 175.510 -0.770 0.000 1.088 479 N CA 0.528 53.246 53.050 -0.554 0.000 0.940 479 N CB 1.291 39.548 38.487 -0.383 0.000 1.180 479 N HN 0.911 nan 8.380 nan 0.000 0.505 480 A N 3.445 125.990 122.820 -0.458 0.000 2.121 480 A HA -0.014 4.306 4.320 0.000 0.000 0.218 480 A C 1.966 179.439 177.584 -0.184 0.000 1.154 480 A CA 1.516 53.400 52.037 -0.255 0.000 0.679 480 A CB -0.253 18.740 19.000 -0.012 0.000 0.795 480 A HN 0.690 nan 8.150 nan 0.000 0.458 481 A N -0.472 122.238 122.820 -0.183 0.000 1.930 481 A HA 0.008 4.328 4.320 0.000 0.000 0.215 481 A C 2.292 179.799 177.584 -0.128 0.000 1.176 481 A CA 2.109 54.074 52.037 -0.120 0.000 0.632 481 A CB -0.756 18.186 19.000 -0.096 0.000 0.819 481 A HN 0.730 nan 8.150 nan 0.000 0.445 482 T N -3.840 110.602 114.554 -0.186 0.000 3.022 482 T HA 0.194 4.544 4.350 0.000 0.000 0.250 482 T C 0.171 174.757 174.700 -0.190 0.000 1.060 482 T CA 0.636 62.643 62.100 -0.154 0.000 1.013 482 T CB -0.173 68.613 68.868 -0.137 0.000 0.982 482 T HN 0.506 nan 8.240 nan 0.000 0.508 483 E N 1.320 121.311 120.200 -0.349 0.000 2.340 483 E HA -0.124 4.226 4.350 0.000 0.000 0.240 483 E C -0.911 175.495 176.600 -0.324 0.000 1.154 483 E CA 0.543 56.715 56.400 -0.381 0.000 0.717 483 E CB -1.340 28.342 29.700 -0.030 0.000 1.250 483 E HN 0.666 nan 8.360 nan 0.000 0.386 484 E N -0.183 119.721 120.200 -0.494 0.000 2.317 484 E HA 0.398 4.748 4.350 0.000 0.000 0.270 484 E C -0.441 175.971 176.600 -0.314 0.000 0.885 484 E CA -0.750 55.519 56.400 -0.218 0.000 0.760 484 E CB 1.033 30.676 29.700 -0.096 0.000 1.227 484 E HN 0.035 nan 8.360 nan 0.000 0.434 485 Y N 0.160 120.441 120.300 -0.031 0.000 2.326 485 Y HA 0.598 5.148 4.550 0.000 0.000 0.324 485 Y C 1.271 177.148 175.900 -0.039 0.000 1.291 485 Y CA 0.662 58.719 58.100 -0.073 0.000 1.348 485 Y CB 1.471 39.941 38.460 0.017 0.000 1.294 485 Y HN 0.682 nan 8.280 nan 0.000 0.525 486 G N 0.529 109.366 108.800 0.063 0.000 2.333 486 G HA2 -0.015 3.945 3.960 0.000 0.000 0.288 486 G HA3 -0.015 3.945 3.960 0.000 0.000 0.288 486 G C -1.871 173.095 174.900 0.109 0.000 1.286 486 G CA -1.181 44.003 45.100 0.141 0.000 0.865 486 G HN 0.527 nan 8.290 nan 0.000 0.506 487 N N 1.147 119.914 118.700 0.112 0.000 2.406 487 N HA 0.139 4.879 4.740 0.000 0.000 0.251 487 N C 1.749 177.279 175.510 0.032 0.000 1.069 487 N CA -0.554 52.551 53.050 0.093 0.000 0.947 487 N CB 0.811 39.350 38.487 0.087 0.000 1.111 487 N HN 0.377 nan 8.380 nan 0.000 0.497 488 M N 3.361 122.970 119.600 0.015 0.000 2.106 488 M HA -0.190 4.290 4.480 0.000 0.000 0.259 488 M C 1.631 177.930 176.300 -0.001 0.000 1.068 488 M CA 1.195 56.488 55.300 -0.010 0.000 1.100 488 M CB -0.643 31.951 32.600 -0.010 0.000 1.351 488 M HN 0.542 nan 8.290 nan 0.000 0.404 489 I N 0.523 121.101 120.570 0.014 0.000 2.202 489 I HA -0.252 3.918 4.170 0.000 0.000 0.242 489 I C 1.923 178.046 176.117 0.010 0.000 1.091 489 I CA 1.444 62.752 61.300 0.013 0.000 1.368 489 I CB -1.689 36.324 38.000 0.020 0.000 1.058 489 I HN 0.236 nan 8.210 nan 0.000 0.410 490 D N 0.611 121.020 120.400 0.016 0.000 2.182 490 D HA -0.157 4.483 4.640 0.000 0.000 0.201 490 D C 2.167 178.468 176.300 0.003 0.000 0.986 490 D CA 1.127 55.135 54.000 0.013 0.000 0.847 490 D CB -0.162 40.651 40.800 0.022 0.000 0.942 490 D HN 0.356 nan 8.370 nan 0.000 0.467 491 M N -0.699 118.898 119.600 -0.005 0.000 2.618 491 M HA 0.140 4.620 4.480 0.000 0.000 0.240 491 M C 0.965 177.252 176.300 -0.023 0.000 1.123 491 M CA 0.410 55.698 55.300 -0.021 0.000 1.060 491 M CB 0.467 33.043 32.600 -0.040 0.000 1.535 491 M HN 0.036 nan 8.290 nan 0.000 0.507 492 G N 2.233 111.025 108.800 -0.013 0.000 2.198 492 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 492 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 492 G C -0.063 174.827 174.900 -0.016 0.000 1.042 492 G CA -0.172 44.920 45.100 -0.012 0.000 0.791 492 G HN 0.541 nan 8.290 nan 0.000 0.502 493 I N 0.896 121.454 120.570 -0.020 0.000 2.361 493 I HA 0.468 4.638 4.170 0.000 0.000 0.282 493 I C 0.427 176.538 176.117 -0.011 0.000 1.075 493 I CA -0.505 60.781 61.300 -0.023 0.000 1.205 493 I CB 0.468 38.444 38.000 -0.040 0.000 1.406 493 I HN 0.014 nan 8.210 nan 0.000 0.481 494 L N 4.577 125.798 121.223 -0.004 0.000 2.354 494 L HA 0.694 5.034 4.340 0.000 0.000 0.264 494 L C -1.026 175.848 176.870 0.007 0.000 1.008 494 L CA -0.938 53.904 54.840 0.003 0.000 0.819 494 L CB 2.096 44.158 42.059 0.006 0.000 1.339 494 L HN 0.270 nan 8.230 nan 0.000 0.420 495 D N 0.714 121.121 120.400 0.012 0.000 2.646 495 D HA 0.405 5.045 4.640 0.000 0.000 0.245 495 D C -2.649 173.663 176.300 0.020 0.000 1.099 495 D CA -1.457 52.553 54.000 0.016 0.000 0.849 495 D CB 2.514 43.324 40.800 0.017 0.000 1.448 495 D HN 0.121 nan 8.370 nan 0.000 0.489 496 P HA 0.105 nan 4.420 nan 0.000 0.271 496 P C 0.770 178.085 177.300 0.025 0.000 1.226 496 P CA -0.025 63.092 63.100 0.027 0.000 0.765 496 P CB 0.681 32.404 31.700 0.038 0.000 0.835 497 T N 2.443 117.009 114.554 0.019 0.000 2.778 497 T HA -0.215 4.135 4.350 0.000 0.000 0.269 497 T C 1.605 176.317 174.700 0.020 0.000 1.050 497 T CA 1.278 63.388 62.100 0.017 0.000 1.137 497 T CB -0.254 68.622 68.868 0.012 0.000 0.860 497 T HN 0.492 nan 8.240 nan 0.000 0.468 498 K N 0.793 121.207 120.400 0.023 0.000 2.057 498 K HA -0.088 4.232 4.320 0.000 0.000 0.207 498 K C 2.438 179.065 176.600 0.045 0.000 1.049 498 K CA 1.417 57.721 56.287 0.029 0.000 0.931 498 K CB -0.327 32.190 32.500 0.028 0.000 0.714 498 K HN 0.326 nan 8.250 nan 0.000 0.440 499 V N 0.188 120.133 119.914 0.051 0.000 2.453 499 V HA -0.145 3.975 4.120 0.000 0.000 0.247 499 V C 1.704 177.830 176.094 0.053 0.000 1.048 499 V CA 2.309 64.646 62.300 0.062 0.000 1.049 499 V CB -0.490 31.369 31.823 0.060 0.000 0.672 499 V HN 0.336 nan 8.190 nan 0.000 0.457 500 T N 0.711 115.288 114.554 0.038 0.000 2.708 500 T HA -0.181 4.169 4.350 0.000 0.000 0.266 500 T C 1.972 176.688 174.700 0.026 0.000 1.037 500 T CA 2.143 64.262 62.100 0.030 0.000 1.146 500 T CB -0.410 68.472 68.868 0.022 0.000 0.865 500 T HN 0.609 nan 8.240 nan 0.000 0.435 501 R N 0.918 121.429 120.500 0.019 0.000 2.081 501 R HA -0.089 4.251 4.340 0.000 0.000 0.235 501 R C 2.489 178.786 176.300 -0.006 0.000 1.131 501 R CA 1.755 57.855 56.100 0.001 0.000 0.960 501 R CB -0.343 29.953 30.300 -0.006 0.000 0.856 501 R HN 0.246 nan 8.270 nan 0.000 0.436 502 S N 0.445 116.165 115.700 0.033 0.000 2.383 502 S HA -0.075 4.395 4.470 0.000 0.000 0.227 502 S C 1.979 176.672 174.600 0.156 0.000 1.026 502 S CA 1.013 59.265 58.200 0.086 0.000 0.981 502 S CB -0.127 63.189 63.200 0.194 0.000 0.818 502 S HN 0.570 nan 8.310 nan 0.000 0.472 503 A N 1.412 124.302 122.820 0.117 0.000 1.902 503 A HA -0.052 4.268 4.320 0.000 0.000 0.217 503 A C 2.130 179.764 177.584 0.083 0.000 1.181 503 A CA 1.383 53.487 52.037 0.111 0.000 0.623 503 A CB -0.706 18.334 19.000 0.068 0.000 0.818 503 A HN 0.416 nan 8.150 nan 0.000 0.443 504 L N -0.220 121.026 121.223 0.038 0.000 2.027 504 L HA -0.169 4.171 4.340 0.000 0.000 0.206 504 L C 2.507 179.370 176.870 -0.012 0.000 1.074 504 L CA 2.294 57.142 54.840 0.014 0.000 0.745 504 L CB -0.726 41.333 42.059 0.001 0.000 0.898 504 L HN 0.503 nan 8.230 nan 0.000 0.433 505 Q N -1.816 117.941 119.800 -0.072 0.000 2.084 505 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 505 Q C 2.127 178.019 176.000 -0.179 0.000 0.978 505 Q CA 1.954 57.657 55.803 -0.167 0.000 0.844 505 Q CB -0.292 28.274 28.738 -0.287 0.000 0.898 505 Q HN 0.516 nan 8.270 nan 0.000 0.426 506 Y N 0.148 120.451 120.300 0.005 0.000 2.263 506 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 506 Y C 2.366 178.268 175.900 0.004 0.000 1.130 506 Y CA 0.812 58.914 58.100 0.004 0.000 1.179 506 Y CB -0.624 37.839 38.460 0.004 0.000 0.998 506 Y HN 0.119 nan 8.280 nan 0.000 0.532 507 A N 0.161 123.068 122.820 0.145 0.000 1.883 507 A HA -0.178 4.142 4.320 0.000 0.000 0.217 507 A C 2.477 180.095 177.584 0.056 0.000 1.186 507 A CA 2.132 54.221 52.037 0.085 0.000 0.624 507 A CB -1.295 17.740 19.000 0.059 0.000 0.822 507 A HN 0.386 nan 8.150 nan 0.000 0.444 508 A N -0.937 121.902 122.820 0.032 0.000 1.933 508 A HA -0.088 4.232 4.320 0.000 0.000 0.218 508 A C 2.467 180.062 177.584 0.018 0.000 1.175 508 A CA 2.193 54.239 52.037 0.015 0.000 0.628 508 A CB -0.967 18.029 19.000 -0.005 0.000 0.814 508 A HN 0.591 nan 8.150 nan 0.000 0.444 509 S N -0.501 115.213 115.700 0.024 0.000 2.351 509 S HA -0.151 4.319 4.470 0.000 0.000 0.220 509 S C 1.919 176.549 174.600 0.050 0.000 1.035 509 S CA 1.902 60.122 58.200 0.034 0.000 1.031 509 S CB -0.577 62.657 63.200 0.058 0.000 0.928 509 S HN 0.323 nan 8.310 nan 0.000 0.433 510 V N 2.299 122.256 119.914 0.072 0.000 2.407 510 V HA -0.104 4.016 4.120 0.000 0.000 0.248 510 V C 2.844 178.960 176.094 0.038 0.000 1.055 510 V CA 1.700 64.033 62.300 0.056 0.000 1.049 510 V CB -1.415 30.443 31.823 0.059 0.000 0.662 510 V HN 0.624 nan 8.190 nan 0.000 0.455 511 A N 0.723 123.564 122.820 0.035 0.000 1.902 511 A HA -0.089 4.231 4.320 0.000 0.000 0.217 511 A C 2.452 180.049 177.584 0.021 0.000 1.181 511 A CA 1.907 53.960 52.037 0.026 0.000 0.623 511 A CB -1.269 17.745 19.000 0.023 0.000 0.818 511 A HN 0.518 nan 8.150 nan 0.000 0.443 512 G N -0.195 108.617 108.800 0.020 0.000 2.442 512 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 512 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 512 G C 1.545 176.456 174.900 0.018 0.000 1.141 512 G CA 1.094 46.204 45.100 0.016 0.000 0.763 512 G HN 0.442 nan 8.290 nan 0.000 0.554 513 L N -0.367 120.868 121.223 0.021 0.000 2.056 513 L HA -0.004 4.336 4.340 0.000 0.000 0.207 513 L C 3.117 179.999 176.870 0.019 0.000 1.078 513 L CA 0.915 55.767 54.840 0.020 0.000 0.749 513 L CB -0.325 41.748 42.059 0.023 0.000 0.901 513 L HN 0.218 nan 8.230 nan 0.000 0.433 514 M N -0.535 119.077 119.600 0.020 0.000 2.132 514 M HA -0.203 4.277 4.480 0.000 0.000 0.263 514 M C 2.311 178.621 176.300 0.018 0.000 1.065 514 M CA 1.812 57.124 55.300 0.019 0.000 1.122 514 M CB -0.330 32.282 32.600 0.020 0.000 1.365 514 M HN 0.204 nan 8.290 nan 0.000 0.411 515 I N 0.079 120.659 120.570 0.017 0.000 2.454 515 I HA -0.215 3.955 4.170 0.000 0.000 0.254 515 I C 1.678 177.805 176.117 0.016 0.000 1.156 515 I CA 1.386 62.696 61.300 0.015 0.000 1.433 515 I CB -0.397 37.612 38.000 0.014 0.000 1.082 515 I HN 0.398 nan 8.210 nan 0.000 0.432 516 T N -3.563 111.001 114.554 0.017 0.000 3.214 516 T HA 0.166 4.516 4.350 0.000 0.000 0.264 516 T C 0.524 175.237 174.700 0.021 0.000 1.012 516 T CA -0.303 61.808 62.100 0.019 0.000 0.901 516 T CB -0.323 68.555 68.868 0.017 0.000 1.070 516 T HN -0.079 nan 8.240 nan 0.000 0.561 517 T N 2.370 116.936 114.554 0.020 0.000 2.817 517 T HA 0.301 4.651 4.350 0.000 0.000 0.293 517 T C 0.642 175.356 174.700 0.023 0.000 0.964 517 T CA -0.464 61.647 62.100 0.018 0.000 1.085 517 T CB 1.502 70.379 68.868 0.015 0.000 0.921 517 T HN 0.088 nan 8.240 nan 0.000 0.502 518 E N 0.502 120.720 120.200 0.030 0.000 2.434 518 E HA 0.168 4.518 4.350 0.000 0.000 0.207 518 E C 0.186 176.809 176.600 0.038 0.000 0.929 518 E CA 0.146 56.582 56.400 0.059 0.000 1.001 518 E CB 0.684 30.441 29.700 0.096 0.000 1.016 518 E HN 0.596 nan 8.360 nan 0.000 0.502 519 C N 0.488 119.758 119.300 -0.050 0.000 2.985 519 C HA 0.698 5.158 4.460 0.000 0.000 0.314 519 C C -1.348 173.542 174.990 -0.167 0.000 1.215 519 C CA -0.655 58.215 59.018 -0.247 0.000 1.414 519 C CB 0.495 28.026 27.740 -0.348 0.000 1.842 519 C HN 0.117 nan 8.230 nan 0.000 0.477 520 M N 4.879 124.375 119.600 -0.174 0.000 2.395 520 M HA 0.595 5.075 4.480 0.000 0.000 0.307 520 M C -1.125 175.223 176.300 0.081 0.000 1.091 520 M CA -0.583 54.735 55.300 0.030 0.000 0.919 520 M CB 2.131 34.876 32.600 0.242 0.000 1.662 520 M HN 0.415 nan 8.290 nan 0.000 0.440 521 V N 1.337 121.261 119.914 0.016 0.000 2.487 521 V HA 0.743 4.863 4.120 0.000 0.000 0.298 521 V C -0.311 175.717 176.094 -0.110 0.000 1.028 521 V CA -0.423 61.866 62.300 -0.019 0.000 0.860 521 V CB 1.860 33.660 31.823 -0.038 0.000 0.991 521 V HN 0.950 nan 8.190 nan 0.000 0.427 522 T N 1.933 116.374 114.554 -0.189 0.000 2.843 522 T HA 0.414 4.764 4.350 0.000 0.000 0.302 522 T C -1.273 173.313 174.700 -0.190 0.000 1.232 522 T CA -0.539 61.391 62.100 -0.283 0.000 1.009 522 T CB 1.896 70.409 68.868 -0.593 0.000 1.254 522 T HN 0.649 nan 8.240 nan 0.000 0.504 523 D N 1.719 122.024 120.400 -0.158 0.000 2.399 523 D HA 0.285 4.925 4.640 0.000 0.000 0.241 523 D C -0.011 176.233 176.300 -0.092 0.000 1.133 523 D CA -0.102 53.840 54.000 -0.096 0.000 0.890 523 D CB 0.417 41.171 40.800 -0.077 0.000 1.201 523 D HN 0.253 nan 8.370 nan 0.000 0.432 524 L N 4.132 125.329 121.223 -0.042 0.000 2.453 524 L HA 0.187 4.527 4.340 0.000 0.000 0.272 524 L C -1.751 175.106 176.870 -0.022 0.000 1.182 524 L CA -1.381 53.450 54.840 -0.014 0.000 0.858 524 L CB 0.234 42.297 42.059 0.007 0.000 1.120 524 L HN 0.298 nan 8.230 nan 0.000 0.474 525 P HA 0.047 nan 4.420 nan 0.000 0.245 525 P C -0.977 176.319 177.300 -0.006 0.000 1.670 525 P CA 0.364 63.457 63.100 -0.012 0.000 1.146 525 P CB -0.100 31.603 31.700 0.005 0.000 1.954 526 K N 0.000 120.393 120.400 -0.011 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 526 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543