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_J 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.508 124.329 122.820 0.001 0.000 2.587 3 A HA 0.489 4.809 4.320 -0.000 0.000 0.233 3 A C 0.270 177.857 177.584 0.005 0.000 1.049 3 A CA 0.571 52.612 52.037 0.008 0.000 0.754 3 A CB -0.089 18.918 19.000 0.012 0.000 0.977 3 A HN 0.637 nan 8.150 nan 0.000 0.509 4 K N 1.082 121.491 120.400 0.015 0.000 2.238 4 K HA 0.457 4.777 4.320 -0.000 0.000 0.239 4 K C -1.158 175.470 176.600 0.048 0.000 0.987 4 K CA -0.715 55.580 56.287 0.014 0.000 0.857 4 K CB 1.627 34.135 32.500 0.012 0.000 1.154 4 K HN 0.745 nan 8.250 nan 0.000 0.439 5 D N 0.997 121.438 120.400 0.068 0.000 2.278 5 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 5 D C -1.275 175.187 176.300 0.271 0.000 1.052 5 D CA -0.575 53.534 54.000 0.182 0.000 0.834 5 D CB 1.429 42.380 40.800 0.251 0.000 1.194 5 D HN 0.049 nan 8.370 nan 0.000 0.481 6 V N 4.161 124.199 119.914 0.207 0.000 2.487 6 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 6 V C 0.044 176.108 176.094 -0.050 0.000 1.028 6 V CA -0.782 61.566 62.300 0.081 0.000 0.860 6 V CB 1.889 33.725 31.823 0.023 0.000 0.991 6 V HN 0.393 nan 8.190 nan 0.000 0.427 7 K N 3.603 123.847 120.400 -0.260 0.000 2.318 7 K HA 0.776 5.096 4.320 -0.000 0.000 0.249 7 K C -1.577 174.744 176.600 -0.465 0.000 0.942 7 K CA -0.508 55.567 56.287 -0.353 0.000 0.808 7 K CB 2.545 34.628 32.500 -0.696 0.000 1.189 7 K HN 0.457 nan 8.250 nan 0.000 0.428 8 F N -0.289 119.603 119.950 -0.096 0.000 2.611 8 F HA 0.398 4.925 4.527 0.000 0.000 0.324 8 F C 1.337 177.102 175.800 -0.059 0.000 1.061 8 F CA -0.119 57.849 58.000 -0.053 0.000 0.954 8 F CB 1.553 40.533 39.000 -0.034 0.000 1.301 8 F HN 0.807 nan 8.300 nan 0.000 0.482 9 G N 1.600 110.501 108.800 0.168 0.000 2.672 9 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.356 9 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.356 9 G C 1.292 176.209 174.900 0.028 0.000 1.312 9 G CA 1.021 46.169 45.100 0.081 0.000 0.980 9 G HN 0.709 nan 8.290 nan 0.000 0.540 10 N N 0.872 119.583 118.700 0.019 0.000 2.091 10 N HA -0.153 4.586 4.740 -0.000 0.000 0.193 10 N C 1.810 177.305 175.510 -0.024 0.000 1.021 10 N CA 2.069 55.118 53.050 -0.001 0.000 0.862 10 N CB -0.458 38.028 38.487 -0.001 0.000 1.018 10 N HN 0.537 nan 8.380 nan 0.000 0.429 11 D N 0.412 120.792 120.400 -0.034 0.000 2.104 11 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 11 D C 1.829 178.042 176.300 -0.144 0.000 0.994 11 D CA 1.273 55.221 54.000 -0.087 0.000 0.830 11 D CB -0.391 40.349 40.800 -0.099 0.000 0.959 11 D HN 0.310 nan 8.370 nan 0.000 0.452 12 A N 0.557 123.295 122.820 -0.137 0.000 1.898 12 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 12 A C 2.385 179.934 177.584 -0.058 0.000 1.181 12 A CA 1.999 53.947 52.037 -0.148 0.000 0.620 12 A CB -1.103 17.830 19.000 -0.112 0.000 0.819 12 A HN 0.295 nan 8.150 nan 0.000 0.442 13 G N 0.105 108.886 108.800 -0.032 0.000 2.476 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 13 G C 1.646 176.541 174.900 -0.007 0.000 1.164 13 G CA 2.243 47.337 45.100 -0.009 0.000 0.768 13 G HN 1.051 nan 8.290 nan 0.000 0.560 14 V N -1.404 118.500 119.914 -0.018 0.000 2.515 14 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 14 V C 2.515 178.608 176.094 -0.001 0.000 1.058 14 V CA 2.034 64.328 62.300 -0.010 0.000 1.064 14 V CB -0.451 31.362 31.823 -0.016 0.000 0.675 14 V HN 0.083 nan 8.190 nan 0.000 0.461 15 K N 0.211 120.606 120.400 -0.008 0.000 2.025 15 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 15 K C 2.248 178.881 176.600 0.055 0.000 1.049 15 K CA 2.070 58.377 56.287 0.033 0.000 0.933 15 K CB -0.604 31.926 32.500 0.050 0.000 0.714 15 K HN 0.515 nan 8.250 nan 0.000 0.438 16 M N 0.382 120.011 119.600 0.048 0.000 2.080 16 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 16 M C 2.256 178.574 176.300 0.030 0.000 1.068 16 M CA 1.237 56.564 55.300 0.045 0.000 1.109 16 M CB -0.396 32.226 32.600 0.037 0.000 1.342 16 M HN 0.033 nan 8.290 nan 0.000 0.405 17 L N 0.512 121.747 121.223 0.021 0.000 2.042 17 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 17 L C 2.473 179.353 176.870 0.016 0.000 1.076 17 L CA 1.924 56.773 54.840 0.016 0.000 0.749 17 L CB -0.655 41.410 42.059 0.011 0.000 0.893 17 L HN 0.151 nan 8.230 nan 0.000 0.432 18 R N -0.067 120.444 120.500 0.019 0.000 2.096 18 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 18 R C 2.166 178.478 176.300 0.020 0.000 1.127 18 R CA 1.699 57.810 56.100 0.018 0.000 0.968 18 R CB -1.362 28.950 30.300 0.021 0.000 0.861 18 R HN 0.443 nan 8.270 nan 0.000 0.440 19 G N -0.101 108.715 108.800 0.026 0.000 2.402 19 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 19 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 19 G C 1.432 176.341 174.900 0.015 0.000 1.162 19 G CA 1.038 46.152 45.100 0.023 0.000 0.777 19 G HN 0.364 nan 8.290 nan 0.000 0.539 20 V N -0.233 119.691 119.914 0.016 0.000 2.667 20 V HA -0.060 4.059 4.120 -0.000 0.000 0.252 20 V C 2.174 178.273 176.094 0.009 0.000 1.065 20 V CA 2.101 64.408 62.300 0.012 0.000 1.083 20 V CB -0.492 31.339 31.823 0.014 0.000 0.692 20 V HN 0.170 nan 8.190 nan 0.000 0.468 21 N N 0.958 119.663 118.700 0.010 0.000 2.142 21 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 21 N C 1.802 177.315 175.510 0.005 0.000 1.023 21 N CA 1.782 54.837 53.050 0.008 0.000 0.852 21 N CB -0.515 37.977 38.487 0.008 0.000 0.998 21 N HN 0.493 nan 8.380 nan 0.000 0.424 22 V N 1.502 121.419 119.914 0.006 0.000 2.295 22 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 22 V C 2.390 178.485 176.094 0.001 0.000 1.049 22 V CA 1.143 63.445 62.300 0.003 0.000 1.024 22 V CB -0.588 31.237 31.823 0.003 0.000 0.648 22 V HN 0.202 nan 8.190 nan 0.000 0.447 23 L N 0.828 122.052 121.223 0.001 0.000 1.976 23 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 23 L C 2.504 179.373 176.870 -0.001 0.000 1.071 23 L CA 2.507 57.346 54.840 -0.002 0.000 0.746 23 L CB -0.886 41.172 42.059 -0.002 0.000 0.890 23 L HN 0.205 nan 8.230 nan 0.000 0.432 24 A N -0.679 122.142 122.820 0.002 0.000 1.908 24 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 24 A C 1.995 179.580 177.584 0.002 0.000 1.181 24 A CA 2.117 54.156 52.037 0.003 0.000 0.627 24 A CB -1.031 17.973 19.000 0.006 0.000 0.818 24 A HN 0.613 nan 8.150 nan 0.000 0.445 25 D N -0.182 120.218 120.400 0.001 0.000 2.178 25 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 25 D C 2.177 178.477 176.300 -0.001 0.000 0.980 25 D CA 1.425 55.425 54.000 0.001 0.000 0.842 25 D CB -0.345 40.456 40.800 0.001 0.000 0.948 25 D HN 0.449 nan 8.370 nan 0.000 0.472 26 A N 0.295 123.114 122.820 -0.002 0.000 1.897 26 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 26 A C 2.471 180.052 177.584 -0.005 0.000 1.181 26 A CA 0.882 52.916 52.037 -0.004 0.000 0.620 26 A CB -0.536 18.461 19.000 -0.006 0.000 0.821 26 A HN 0.133 nan 8.150 nan 0.000 0.443 27 V N 1.403 121.314 119.914 -0.005 0.000 2.379 27 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 27 V C 2.499 178.591 176.094 -0.004 0.000 1.044 27 V CA 2.189 64.486 62.300 -0.005 0.000 1.036 27 V CB -0.714 31.106 31.823 -0.005 0.000 0.664 27 V HN 0.841 nan 8.190 nan 0.000 0.453 28 K N 1.499 121.898 120.400 -0.001 0.000 2.442 28 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 28 K C 1.758 178.358 176.600 -0.000 0.000 1.042 28 K CA 1.649 57.936 56.287 0.000 0.000 0.958 28 K CB -0.583 31.918 32.500 0.002 0.000 0.766 28 K HN 0.499 nan 8.250 nan 0.000 0.474 29 V N -0.295 119.618 119.914 -0.002 0.000 2.970 29 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 29 V C 2.116 178.209 176.094 -0.002 0.000 1.100 29 V CA 1.632 63.931 62.300 -0.002 0.000 1.122 29 V CB -0.984 30.838 31.823 -0.003 0.000 0.721 29 V HN 0.533 nan 8.190 nan 0.000 0.483 30 T N -2.104 112.448 114.554 -0.004 0.000 3.107 30 T HA 0.264 4.614 4.350 -0.000 0.000 0.249 30 T C 0.505 175.203 174.700 -0.004 0.000 1.096 30 T CA -0.102 61.995 62.100 -0.005 0.000 1.012 30 T CB -0.229 68.635 68.868 -0.007 0.000 0.977 30 T HN 0.382 nan 8.240 nan 0.000 0.527 31 L N 2.613 123.834 121.223 -0.002 0.000 2.410 31 L HA 0.560 4.900 4.340 -0.000 0.000 0.273 31 L C 0.780 177.651 176.870 0.001 0.000 1.152 31 L CA 1.511 56.351 54.840 -0.000 0.000 0.855 31 L CB -0.406 41.655 42.059 0.003 0.000 1.129 31 L HN 0.658 nan 8.230 nan 0.000 0.463 32 G N 4.433 113.232 108.800 -0.001 0.000 2.796 32 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.571 32 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.571 32 G C -1.777 173.118 174.900 -0.008 0.000 1.370 32 G CA -0.296 44.802 45.100 -0.003 0.000 0.856 32 G HN 0.641 nan 8.290 nan 0.000 0.538 33 P HA -0.053 nan 4.420 nan 0.000 0.219 33 P C 0.945 178.235 177.300 -0.017 0.000 1.146 33 P CA 1.393 64.480 63.100 -0.021 0.000 0.808 33 P CB 0.088 31.766 31.700 -0.036 0.000 0.779 34 K N 0.105 120.500 120.400 -0.009 0.000 2.498 34 K HA 0.246 4.566 4.320 -0.000 0.000 0.207 34 K C 1.089 177.688 176.600 -0.002 0.000 1.033 34 K CA -0.227 56.057 56.287 -0.005 0.000 1.138 34 K CB 0.089 32.591 32.500 0.003 0.000 0.860 34 K HN 0.064 nan 8.250 nan 0.000 0.490 35 G N 1.785 110.582 108.800 -0.004 0.000 2.474 35 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.233 35 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.233 35 G C 0.140 175.037 174.900 -0.004 0.000 1.278 35 G CA -0.258 44.840 45.100 -0.004 0.000 0.861 35 G HN 0.076 nan 8.290 nan 0.000 0.567 36 R N 0.989 121.487 120.500 -0.004 0.000 2.607 36 R HA 0.237 4.577 4.340 -0.000 0.000 0.261 36 R C 0.127 176.424 176.300 -0.005 0.000 1.051 36 R CA -0.852 55.246 56.100 -0.004 0.000 1.110 36 R CB 0.537 30.835 30.300 -0.003 0.000 1.158 36 R HN 0.660 nan 8.270 nan 0.000 0.543 37 N N -0.820 117.877 118.700 -0.005 0.000 2.513 37 N HA 0.313 5.053 4.740 -0.000 0.000 0.274 37 N C -0.900 174.606 175.510 -0.006 0.000 1.189 37 N CA -0.372 52.675 53.050 -0.006 0.000 0.975 37 N CB 1.129 39.612 38.487 -0.006 0.000 1.157 37 N HN 0.082 nan 8.380 nan 0.000 0.465 38 V N 1.739 121.648 119.914 -0.007 0.000 2.588 38 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 38 V C -0.493 175.595 176.094 -0.009 0.000 1.042 38 V CA -0.807 61.488 62.300 -0.008 0.000 0.877 38 V CB 1.868 33.686 31.823 -0.009 0.000 0.996 38 V HN 0.323 nan 8.190 nan 0.000 0.425 39 V N 6.329 126.237 119.914 -0.009 0.000 2.370 39 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 39 V C -0.215 175.872 176.094 -0.012 0.000 1.029 39 V CA -0.425 61.870 62.300 -0.010 0.000 0.870 39 V CB 1.367 33.185 31.823 -0.008 0.000 0.984 39 V HN 0.622 nan 8.190 nan 0.000 0.451 40 L N 3.860 125.075 121.223 -0.013 0.000 2.298 40 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 40 L C -0.024 176.834 176.870 -0.020 0.000 1.013 40 L CA -0.594 54.235 54.840 -0.017 0.000 0.824 40 L CB 1.472 43.521 42.059 -0.017 0.000 1.221 40 L HN 0.509 nan 8.230 nan 0.000 0.418 41 D N 3.436 123.821 120.400 -0.026 0.000 2.423 41 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 41 D C -0.398 175.877 176.300 -0.043 0.000 1.142 41 D CA 0.440 54.420 54.000 -0.033 0.000 0.884 41 D CB 0.973 41.749 40.800 -0.039 0.000 1.199 41 D HN 0.364 nan 8.370 nan 0.000 0.438 42 K N 0.235 120.606 120.400 -0.048 0.000 2.328 42 K HA 0.214 4.534 4.320 -0.000 0.000 0.246 42 K C 1.072 177.593 176.600 -0.133 0.000 0.955 42 K CA -0.588 55.661 56.287 -0.063 0.000 0.817 42 K CB 1.672 34.161 32.500 -0.018 0.000 1.208 42 K HN 0.384 nan 8.250 nan 0.000 0.432 43 S N 0.900 116.455 115.700 -0.243 0.000 2.423 43 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 43 S C 0.325 174.492 174.600 -0.721 0.000 1.014 43 S CA 0.713 58.595 58.200 -0.529 0.000 0.965 43 S CB -0.173 62.582 63.200 -0.742 0.000 0.785 43 S HN 0.374 nan 8.310 nan 0.000 0.495 44 F N 0.877 120.823 119.950 -0.006 0.000 2.565 44 F HA 0.693 5.220 4.527 -0.000 0.000 0.313 44 F C 0.939 176.736 175.800 -0.006 0.000 1.091 44 F CA -0.383 57.613 58.000 -0.006 0.000 0.915 44 F CB 1.411 40.408 39.000 -0.006 0.000 1.208 44 F HN 0.373 nan 8.300 nan 0.000 0.453 45 G N 0.879 109.796 108.800 0.195 0.000 2.693 45 G HA2 0.255 4.215 3.960 -0.000 0.000 0.226 45 G HA3 0.255 4.215 3.960 -0.000 0.000 0.226 45 G C -0.550 174.385 174.900 0.058 0.000 1.354 45 G CA -0.549 44.613 45.100 0.102 0.000 0.873 45 G HN 1.280 nan 8.290 nan 0.000 0.562 46 A N 0.700 123.543 122.820 0.039 0.000 2.386 46 A HA 0.727 5.047 4.320 -0.000 0.000 0.248 46 A C -1.344 176.249 177.584 0.015 0.000 1.082 46 A CA -0.063 51.987 52.037 0.022 0.000 0.789 46 A CB -0.117 18.893 19.000 0.016 0.000 1.025 46 A HN 0.734 nan 8.150 nan 0.000 0.490 47 P HA 0.266 nan 4.420 nan 0.000 0.272 47 P C -0.292 177.007 177.300 -0.001 0.000 1.230 47 P CA -0.040 63.059 63.100 -0.002 0.000 0.788 47 P CB 0.439 32.135 31.700 -0.007 0.000 0.949 48 T N 2.007 116.558 114.554 -0.004 0.000 2.817 48 T HA 0.418 4.768 4.350 -0.000 0.000 0.293 48 T C 0.309 175.006 174.700 -0.006 0.000 0.964 48 T CA -0.039 62.059 62.100 -0.004 0.000 1.085 48 T CB -0.125 68.739 68.868 -0.007 0.000 0.921 48 T HN 0.179 nan 8.240 nan 0.000 0.502 49 I N 2.856 123.423 120.570 -0.005 0.000 2.355 49 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 49 I C 0.403 176.516 176.117 -0.008 0.000 0.999 49 I CA -0.444 60.852 61.300 -0.006 0.000 1.163 49 I CB 1.716 39.713 38.000 -0.005 0.000 1.316 49 I HN 0.532 nan 8.210 nan 0.000 0.454 50 T N 4.496 119.044 114.554 -0.009 0.000 2.883 50 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 50 T C -0.033 174.661 174.700 -0.010 0.000 1.117 50 T CA -0.540 61.553 62.100 -0.010 0.000 1.006 50 T CB 1.750 70.610 68.868 -0.012 0.000 1.191 50 T HN 0.639 nan 8.240 nan 0.000 0.508 51 K N 1.327 121.720 120.400 -0.012 0.000 2.536 51 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 51 K C -0.889 175.703 176.600 -0.013 0.000 1.063 51 K CA -0.227 56.053 56.287 -0.011 0.000 1.063 51 K CB 0.597 33.091 32.500 -0.011 0.000 0.843 51 K HN 0.500 nan 8.250 nan 0.000 0.521 52 D N -0.163 120.228 120.400 -0.015 0.000 2.373 52 D HA 0.160 4.800 4.640 -0.000 0.000 0.227 52 D C 1.260 177.549 176.300 -0.018 0.000 1.091 52 D CA -0.232 53.757 54.000 -0.018 0.000 0.840 52 D CB 1.335 42.122 40.800 -0.021 0.000 1.060 52 D HN 0.151 nan 8.370 nan 0.000 0.502 53 G N 2.393 111.183 108.800 -0.017 0.000 2.469 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 53 G C 1.494 176.383 174.900 -0.019 0.000 1.150 53 G CA 0.871 45.961 45.100 -0.016 0.000 0.763 53 G HN 0.488 nan 8.290 nan 0.000 0.561 54 V N 0.912 120.812 119.914 -0.023 0.000 2.407 54 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 54 V C 3.103 179.182 176.094 -0.025 0.000 1.055 54 V CA 2.189 64.473 62.300 -0.027 0.000 1.049 54 V CB -0.513 31.291 31.823 -0.032 0.000 0.662 54 V HN 0.372 nan 8.190 nan 0.000 0.455 55 S N -0.117 115.569 115.700 -0.023 0.000 2.368 55 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 55 S C 2.013 176.601 174.600 -0.020 0.000 1.030 55 S CA 1.565 59.752 58.200 -0.021 0.000 0.999 55 S CB -0.206 62.982 63.200 -0.019 0.000 0.844 55 S HN 0.406 nan 8.310 nan 0.000 0.459 56 V N 2.072 121.975 119.914 -0.018 0.000 2.307 56 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 56 V C 2.681 178.765 176.094 -0.018 0.000 1.045 56 V CA 1.665 63.955 62.300 -0.016 0.000 1.024 56 V CB -1.318 30.497 31.823 -0.014 0.000 0.651 56 V HN 0.534 nan 8.190 nan 0.000 0.449 57 A N 0.007 122.816 122.820 -0.018 0.000 1.917 57 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 57 A C 2.363 179.934 177.584 -0.022 0.000 1.182 57 A CA 2.031 54.056 52.037 -0.019 0.000 0.633 57 A CB -0.588 18.400 19.000 -0.021 0.000 0.819 57 A HN 0.508 nan 8.150 nan 0.000 0.448 58 R N -0.616 119.870 120.500 -0.024 0.000 2.152 58 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 58 R C 1.406 177.691 176.300 -0.025 0.000 1.117 58 R CA 1.246 57.330 56.100 -0.026 0.000 0.981 58 R CB -0.147 30.137 30.300 -0.027 0.000 0.870 58 R HN 0.511 nan 8.270 nan 0.000 0.451 59 E N 0.216 120.402 120.200 -0.023 0.000 2.442 59 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 59 E C 0.404 176.991 176.600 -0.022 0.000 1.030 59 E CA 0.246 56.632 56.400 -0.024 0.000 0.869 59 E CB 0.276 29.962 29.700 -0.023 0.000 0.857 59 E HN 0.157 nan 8.360 nan 0.000 0.505 60 I N 2.145 122.703 120.570 -0.020 0.000 2.436 60 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 60 I C 0.340 176.445 176.117 -0.019 0.000 1.083 60 I CA 0.207 61.496 61.300 -0.018 0.000 1.372 60 I CB 0.031 38.022 38.000 -0.014 0.000 1.408 60 I HN -0.055 nan 8.210 nan 0.000 0.516 61 E N 7.046 127.234 120.200 -0.020 0.000 2.304 61 E HA 0.536 4.886 4.350 -0.000 0.000 0.277 61 E C -1.715 174.874 176.600 -0.019 0.000 0.898 61 E CA -0.607 55.781 56.400 -0.022 0.000 0.764 61 E CB 2.098 31.782 29.700 -0.026 0.000 1.216 61 E HN 0.447 nan 8.360 nan 0.000 0.419 62 L N 3.298 124.511 121.223 -0.017 0.000 2.334 62 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 62 L C 1.451 178.312 176.870 -0.016 0.000 1.020 62 L CA -0.523 54.309 54.840 -0.012 0.000 0.812 62 L CB 1.580 43.638 42.059 -0.002 0.000 1.264 62 L HN 0.755 nan 8.230 nan 0.000 0.439 63 E N 0.721 120.916 120.200 -0.010 0.000 2.047 63 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 63 E C 0.516 177.110 176.600 -0.009 0.000 0.987 63 E CA 0.574 56.967 56.400 -0.011 0.000 0.799 63 E CB 0.244 29.941 29.700 -0.005 0.000 0.752 63 E HN 0.670 nan 8.360 nan 0.000 0.449 64 D N 0.620 121.025 120.400 0.010 0.000 2.434 64 D HA -0.072 4.568 4.640 -0.000 0.000 0.252 64 D C 0.664 176.962 176.300 -0.002 0.000 1.185 64 D CA 0.084 54.103 54.000 0.032 0.000 0.886 64 D CB 0.955 41.798 40.800 0.072 0.000 1.148 64 D HN 0.045 nan 8.370 nan 0.000 0.483 65 K N 3.605 123.964 120.400 -0.068 0.000 2.103 65 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 65 K C 1.879 178.313 176.600 -0.275 0.000 1.048 65 K CA 1.129 57.285 56.287 -0.218 0.000 0.930 65 K CB -0.268 32.008 32.500 -0.372 0.000 0.716 65 K HN 0.495 nan 8.250 nan 0.000 0.444 66 F N 1.696 121.634 119.950 -0.019 0.000 2.187 66 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 66 F C 2.382 178.171 175.800 -0.018 0.000 1.091 66 F CA 0.922 58.908 58.000 -0.023 0.000 1.308 66 F CB -0.384 38.602 39.000 -0.023 0.000 1.030 66 F HN 0.070 nan 8.300 nan 0.000 0.487 67 E N 0.037 120.331 120.200 0.158 0.000 2.118 67 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 67 E C 1.788 178.411 176.600 0.038 0.000 0.992 67 E CA 1.360 57.810 56.400 0.083 0.000 0.804 67 E CB -0.346 29.391 29.700 0.062 0.000 0.741 67 E HN 0.310 nan 8.360 nan 0.000 0.458 68 N N 0.563 119.268 118.700 0.010 0.000 2.166 68 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 68 N C 1.728 177.228 175.510 -0.017 0.000 1.019 68 N CA 1.177 54.218 53.050 -0.015 0.000 0.856 68 N CB 0.029 38.492 38.487 -0.040 0.000 0.993 68 N HN 0.076 nan 8.380 nan 0.000 0.426 69 M N -0.740 118.847 119.600 -0.021 0.000 2.117 69 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 69 M C 2.200 178.505 176.300 0.008 0.000 1.065 69 M CA 1.705 56.995 55.300 -0.017 0.000 1.114 69 M CB -0.639 31.951 32.600 -0.017 0.000 1.361 69 M HN 0.318 nan 8.290 nan 0.000 0.408 70 G N -0.046 108.771 108.800 0.028 0.000 2.440 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 70 G C 1.624 176.533 174.900 0.014 0.000 1.154 70 G CA 1.054 46.170 45.100 0.027 0.000 0.767 70 G HN 0.545 nan 8.290 nan 0.000 0.552 71 A N 0.042 122.868 122.820 0.009 0.000 1.877 71 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 71 A C 2.412 179.994 177.584 -0.004 0.000 1.186 71 A CA 1.942 53.980 52.037 0.002 0.000 0.620 71 A CB -0.348 18.651 19.000 -0.001 0.000 0.822 71 A HN 0.306 nan 8.150 nan 0.000 0.443 72 Q N -0.581 119.213 119.800 -0.009 0.000 2.167 72 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 72 Q C 2.099 178.093 176.000 -0.010 0.000 0.970 72 Q CA 1.417 57.212 55.803 -0.014 0.000 0.855 72 Q CB -0.536 28.190 28.738 -0.021 0.000 0.911 72 Q HN 0.780 nan 8.270 nan 0.000 0.438 73 M N -0.550 119.048 119.600 -0.003 0.000 2.077 73 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 73 M C 2.225 178.528 176.300 0.005 0.000 1.070 73 M CA 1.080 56.382 55.300 0.002 0.000 1.125 73 M CB -0.377 32.229 32.600 0.010 0.000 1.339 73 M HN 0.049 nan 8.290 nan 0.000 0.409 74 V N 0.265 120.184 119.914 0.007 0.000 2.759 74 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 74 V C 2.016 178.110 176.094 0.000 0.000 1.080 74 V CA 1.729 64.035 62.300 0.010 0.000 1.101 74 V CB -0.468 31.363 31.823 0.012 0.000 0.698 74 V HN 0.400 nan 8.190 nan 0.000 0.477 75 K N -0.313 120.082 120.400 -0.008 0.000 2.209 75 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 75 K C 2.040 178.622 176.600 -0.030 0.000 1.048 75 K CA 1.264 57.540 56.287 -0.018 0.000 0.940 75 K CB -0.019 32.469 32.500 -0.020 0.000 0.729 75 K HN 0.439 nan 8.250 nan 0.000 0.451 76 E N 0.124 120.308 120.200 -0.027 0.000 2.268 76 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 76 E C 1.859 178.418 176.600 -0.068 0.000 0.995 76 E CA 0.644 57.018 56.400 -0.044 0.000 0.836 76 E CB 0.047 29.734 29.700 -0.023 0.000 0.763 76 E HN 0.109 nan 8.360 nan 0.000 0.491 77 V N 1.456 121.353 119.914 -0.029 0.000 2.237 77 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 77 V C 2.467 178.521 176.094 -0.067 0.000 1.046 77 V CA 1.961 64.254 62.300 -0.010 0.000 1.007 77 V CB -0.892 30.953 31.823 0.037 0.000 0.638 77 V HN 0.258 nan 8.190 nan 0.000 0.445 78 A N 0.782 123.573 122.820 -0.048 0.000 1.865 78 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 78 A C 2.574 180.099 177.584 -0.097 0.000 1.191 78 A CA 2.790 54.794 52.037 -0.054 0.000 0.623 78 A CB -1.017 17.962 19.000 -0.035 0.000 0.826 78 A HN 0.707 nan 8.150 nan 0.000 0.444 79 S N 0.173 115.811 115.700 -0.104 0.000 2.359 79 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 79 S C 1.891 176.374 174.600 -0.196 0.000 1.035 79 S CA 1.694 59.823 58.200 -0.118 0.000 1.018 79 S CB -0.481 62.662 63.200 -0.094 0.000 0.876 79 S HN 0.618 nan 8.310 nan 0.000 0.448 80 K N 1.715 121.918 120.400 -0.328 0.000 2.057 80 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 80 K C 2.610 178.793 176.600 -0.696 0.000 1.050 80 K CA 1.115 57.028 56.287 -0.624 0.000 0.935 80 K CB -0.574 31.287 32.500 -1.066 0.000 0.715 80 K HN 0.499 nan 8.250 nan 0.000 0.439 81 A N 1.776 124.292 122.820 -0.507 0.000 1.933 81 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 81 A C 1.940 179.484 177.584 -0.067 0.000 1.175 81 A CA 1.865 53.816 52.037 -0.143 0.000 0.628 81 A CB -0.591 18.418 19.000 0.016 0.000 0.814 81 A HN 0.271 nan 8.150 nan 0.000 0.444 82 N N 0.395 119.038 118.700 -0.096 0.000 2.106 82 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 82 N C 1.135 176.623 175.510 -0.036 0.000 1.029 82 N CA 1.749 54.768 53.050 -0.052 0.000 0.848 82 N CB -0.314 38.137 38.487 -0.061 0.000 1.007 82 N HN 0.376 nan 8.380 nan 0.000 0.423 83 D N -0.357 120.000 120.400 -0.073 0.000 2.218 83 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 83 D C 1.474 177.770 176.300 -0.007 0.000 0.976 83 D CA 1.101 55.074 54.000 -0.046 0.000 0.853 83 D CB -0.202 40.552 40.800 -0.077 0.000 0.939 83 D HN 0.440 nan 8.370 nan 0.000 0.481 84 A N 0.104 122.925 122.820 0.002 0.000 1.943 84 A HA 0.371 4.691 4.320 -0.000 0.000 0.213 84 A C 1.944 179.583 177.584 0.090 0.000 1.181 84 A CA 1.282 53.364 52.037 0.076 0.000 0.653 84 A CB 0.254 19.370 19.000 0.194 0.000 0.833 84 A HN 0.196 nan 8.150 nan 0.000 0.451 85 A N -2.542 120.338 122.820 0.100 0.000 2.551 85 A HA 0.468 4.788 4.320 -0.000 0.000 0.252 85 A C 1.584 179.291 177.584 0.204 0.000 1.199 85 A CA 1.035 53.150 52.037 0.131 0.000 0.972 85 A CB -0.377 18.690 19.000 0.112 0.000 1.153 85 A HN 1.775 nan 8.150 nan 0.000 0.559 86 G N -0.294 108.581 108.800 0.126 0.000 2.212 86 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.267 86 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.267 86 G C -0.117 174.752 174.900 -0.053 0.000 1.002 86 G CA 1.015 46.129 45.100 0.024 0.000 0.729 86 G HN 0.818 nan 8.290 nan 0.000 0.517 87 D N -2.930 117.476 120.400 0.011 0.000 2.671 87 D HA 0.553 5.193 4.640 -0.000 0.000 0.273 87 D C 0.767 177.078 176.300 0.018 0.000 1.264 87 D CA 1.126 55.125 54.000 -0.003 0.000 0.788 87 D CB 0.320 41.127 40.800 0.011 0.000 1.324 87 D HN 1.329 nan 8.370 nan 0.000 0.424 88 G N 0.379 109.186 108.800 0.011 0.000 2.176 88 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 88 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 88 G C 0.958 175.869 174.900 0.018 0.000 1.024 88 G CA 1.649 46.760 45.100 0.020 0.000 0.755 88 G HN 0.895 nan 8.290 nan 0.000 0.507 89 T N -3.714 110.842 114.554 0.003 0.000 2.904 89 T HA -0.048 4.301 4.350 -0.000 0.000 0.267 89 T C 2.213 176.914 174.700 0.001 0.000 1.059 89 T CA 2.388 64.487 62.100 -0.003 0.000 1.137 89 T CB -0.323 68.532 68.868 -0.020 0.000 0.879 89 T HN 0.270 nan 8.240 nan 0.000 0.467 90 T N 1.848 116.402 114.554 0.000 0.000 2.812 90 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 90 T C 2.210 176.916 174.700 0.009 0.000 1.042 90 T CA 1.719 63.820 62.100 0.002 0.000 1.140 90 T CB -0.832 68.035 68.868 -0.001 0.000 0.870 90 T HN 0.477 nan 8.240 nan 0.000 0.445 91 T N 2.026 116.588 114.554 0.013 0.000 2.746 91 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 91 T C 2.370 177.086 174.700 0.026 0.000 1.039 91 T CA 1.161 63.272 62.100 0.019 0.000 1.142 91 T CB -0.480 68.401 68.868 0.022 0.000 0.866 91 T HN 0.416 nan 8.240 nan 0.000 0.444 92 A N 1.062 123.902 122.820 0.033 0.000 1.933 92 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 92 A C 2.522 180.129 177.584 0.037 0.000 1.175 92 A CA 1.914 53.979 52.037 0.048 0.000 0.628 92 A CB -1.042 17.996 19.000 0.064 0.000 0.814 92 A HN 0.467 nan 8.150 nan 0.000 0.444 93 T N -0.452 114.116 114.554 0.023 0.000 2.857 93 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 93 T C 1.970 176.680 174.700 0.016 0.000 1.048 93 T CA 1.633 63.743 62.100 0.017 0.000 1.139 93 T CB -0.442 68.430 68.868 0.007 0.000 0.874 93 T HN 0.609 nan 8.240 nan 0.000 0.455 94 V N 0.193 120.117 119.914 0.015 0.000 2.719 94 V HA 0.081 4.201 4.120 -0.000 0.000 0.252 94 V C 2.107 178.210 176.094 0.016 0.000 1.065 94 V CA 1.209 63.517 62.300 0.013 0.000 1.086 94 V CB -0.883 30.946 31.823 0.011 0.000 0.700 94 V HN 0.425 nan 8.190 nan 0.000 0.467 95 L N 0.673 121.909 121.223 0.021 0.000 2.056 95 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 95 L C 3.033 179.917 176.870 0.023 0.000 1.078 95 L CA 1.592 56.445 54.840 0.022 0.000 0.749 95 L CB -0.834 41.241 42.059 0.027 0.000 0.901 95 L HN 0.433 nan 8.230 nan 0.000 0.433 96 A N -0.443 122.393 122.820 0.027 0.000 1.877 96 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 96 A C 2.260 179.856 177.584 0.020 0.000 1.186 96 A CA 1.907 53.961 52.037 0.027 0.000 0.620 96 A CB -0.659 18.360 19.000 0.031 0.000 0.822 96 A HN 0.490 nan 8.150 nan 0.000 0.443 97 Q N -0.475 119.335 119.800 0.017 0.000 2.096 97 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 97 Q C 2.155 178.162 176.000 0.012 0.000 0.982 97 Q CA 1.840 57.651 55.803 0.013 0.000 0.850 97 Q CB -0.366 28.379 28.738 0.011 0.000 0.901 97 Q HN 0.593 nan 8.270 nan 0.000 0.422 98 A N 0.666 123.493 122.820 0.012 0.000 1.902 98 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 98 A C 1.976 179.566 177.584 0.011 0.000 1.181 98 A CA 1.377 53.420 52.037 0.011 0.000 0.623 98 A CB -0.563 18.443 19.000 0.011 0.000 0.818 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 I N -0.633 119.945 120.570 0.013 0.000 2.286 99 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 99 I C 2.252 178.377 176.117 0.012 0.000 1.104 99 I CA 1.026 62.334 61.300 0.012 0.000 1.397 99 I CB -0.287 37.721 38.000 0.014 0.000 1.072 99 I HN 0.271 nan 8.210 nan 0.000 0.417 100 I N 0.369 120.947 120.570 0.014 0.000 2.226 100 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 100 I C 2.573 178.697 176.117 0.011 0.000 1.100 100 I CA 1.472 62.780 61.300 0.014 0.000 1.374 100 I CB -0.517 37.492 38.000 0.015 0.000 1.057 100 I HN 0.216 nan 8.210 nan 0.000 0.413 101 T N 0.274 114.834 114.554 0.010 0.000 2.622 101 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 101 T C 1.817 176.522 174.700 0.007 0.000 1.047 101 T CA 1.362 63.467 62.100 0.009 0.000 1.159 101 T CB -0.174 68.698 68.868 0.008 0.000 0.863 101 T HN 0.283 nan 8.240 nan 0.000 0.422 102 E N 0.534 120.738 120.200 0.007 0.000 2.152 102 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 102 E C 2.494 179.098 176.600 0.007 0.000 0.983 102 E CA 0.861 57.265 56.400 0.007 0.000 0.818 102 E CB -0.702 29.002 29.700 0.006 0.000 0.758 102 E HN 0.573 nan 8.360 nan 0.000 0.467 103 G N 1.206 110.011 108.800 0.008 0.000 2.402 103 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 103 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 103 G C 1.712 176.617 174.900 0.008 0.000 1.162 103 G CA 0.259 45.364 45.100 0.008 0.000 0.777 103 G HN 0.168 nan 8.290 nan 0.000 0.539 104 L N -0.229 120.999 121.223 0.009 0.000 2.141 104 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 104 L C 2.879 179.753 176.870 0.006 0.000 1.094 104 L CA 0.887 55.731 54.840 0.008 0.000 0.763 104 L CB -0.261 41.803 42.059 0.008 0.000 0.908 104 L HN 0.184 nan 8.230 nan 0.000 0.437 105 K N 0.135 120.538 120.400 0.006 0.000 2.057 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 105 K C 2.208 178.810 176.600 0.004 0.000 1.050 105 K CA 1.306 57.595 56.287 0.004 0.000 0.935 105 K CB -0.090 32.412 32.500 0.004 0.000 0.715 105 K HN 0.271 nan 8.250 nan 0.000 0.439 106 A N 0.598 123.421 122.820 0.005 0.000 1.930 106 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 106 A C 2.224 179.811 177.584 0.005 0.000 1.175 106 A CA 1.253 53.292 52.037 0.005 0.000 0.627 106 A CB -0.470 18.533 19.000 0.005 0.000 0.815 106 A HN 0.101 nan 8.150 nan 0.000 0.443 107 V N -0.190 119.728 119.914 0.006 0.000 2.358 107 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 107 V C 3.016 179.114 176.094 0.006 0.000 1.047 107 V CA 1.872 64.177 62.300 0.008 0.000 1.035 107 V CB -1.100 30.729 31.823 0.010 0.000 0.658 107 V HN 0.596 nan 8.190 nan 0.000 0.452 108 A N -0.198 122.625 122.820 0.005 0.000 2.070 108 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 108 A C 2.177 179.763 177.584 0.003 0.000 1.159 108 A CA 1.618 53.657 52.037 0.004 0.000 0.656 108 A CB -0.486 18.515 19.000 0.002 0.000 0.800 108 A HN 0.584 nan 8.150 nan 0.000 0.453 109 A N -1.919 120.903 122.820 0.003 0.000 2.238 109 A HA 0.423 4.743 4.320 -0.000 0.000 0.208 109 A C 1.701 179.286 177.584 0.002 0.000 1.177 109 A CA 1.153 53.191 52.037 0.002 0.000 0.804 109 A CB -0.770 18.231 19.000 0.002 0.000 0.823 109 A HN 1.787 nan 8.150 nan 0.000 0.482 110 G N -1.749 107.053 108.800 0.003 0.000 2.176 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 110 G C 0.193 175.095 174.900 0.004 0.000 0.986 110 G CA 0.197 45.299 45.100 0.003 0.000 0.643 110 G HN 0.370 nan 8.290 nan 0.000 0.522 111 M N 0.861 120.463 119.600 0.004 0.000 2.241 111 M HA 0.226 4.706 4.480 -0.000 0.000 0.335 111 M C 0.763 177.066 176.300 0.006 0.000 1.122 111 M CA -0.452 54.851 55.300 0.005 0.000 1.164 111 M CB 0.446 33.049 32.600 0.004 0.000 1.459 111 M HN 0.184 nan 8.290 nan 0.000 0.461 112 N N 2.962 121.666 118.700 0.006 0.000 2.438 112 N HA 0.062 4.802 4.740 -0.000 0.000 0.267 112 N C -2.128 173.387 175.510 0.008 0.000 1.222 112 N CA -1.152 51.902 53.050 0.007 0.000 0.930 112 N CB 1.042 39.532 38.487 0.006 0.000 1.083 112 N HN 0.293 nan 8.380 nan 0.000 0.476 113 P HA -0.163 nan 4.420 nan 0.000 0.215 113 P C 1.709 179.015 177.300 0.010 0.000 1.157 113 P CA 1.486 64.593 63.100 0.011 0.000 0.874 113 P CB 0.187 31.896 31.700 0.014 0.000 0.790 114 M N -0.944 118.662 119.600 0.010 0.000 2.149 114 M HA -0.144 4.335 4.480 -0.000 0.000 0.261 114 M C 1.517 177.820 176.300 0.006 0.000 1.064 114 M CA 1.671 56.976 55.300 0.009 0.000 1.102 114 M CB -1.769 30.837 32.600 0.009 0.000 1.369 114 M HN 0.001 nan 8.290 nan 0.000 0.408 115 D N 0.390 120.793 120.400 0.006 0.000 2.149 115 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 115 D C 2.350 178.653 176.300 0.004 0.000 0.972 115 D CA 0.829 54.832 54.000 0.004 0.000 0.835 115 D CB -0.068 40.735 40.800 0.004 0.000 0.966 115 D HN 0.320 nan 8.370 nan 0.000 0.476 116 L N 0.825 122.051 121.223 0.005 0.000 2.012 116 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 116 L C 2.542 179.415 176.870 0.005 0.000 1.073 116 L CA 1.284 56.127 54.840 0.005 0.000 0.748 116 L CB -0.333 41.730 42.059 0.007 0.000 0.891 116 L HN -0.009 nan 8.230 nan 0.000 0.431 117 K N 0.384 120.787 120.400 0.006 0.000 2.057 117 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 117 K C 2.323 178.925 176.600 0.002 0.000 1.049 117 K CA 1.442 57.732 56.287 0.005 0.000 0.931 117 K CB -0.087 32.417 32.500 0.006 0.000 0.714 117 K HN 0.055 nan 8.250 nan 0.000 0.440 118 R N -0.216 120.285 120.500 0.002 0.000 2.081 118 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 118 R C 2.281 178.580 176.300 -0.001 0.000 1.131 118 R CA 1.790 57.890 56.100 0.000 0.000 0.960 118 R CB -0.577 29.723 30.300 0.001 0.000 0.856 118 R HN 0.423 nan 8.270 nan 0.000 0.436 119 G N 0.712 109.512 108.800 0.001 0.000 2.402 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 119 G C 1.438 176.338 174.900 -0.000 0.000 1.162 119 G CA 0.814 45.914 45.100 0.001 0.000 0.777 119 G HN 0.269 nan 8.290 nan 0.000 0.539 120 I N 1.035 121.606 120.570 0.000 0.000 2.226 120 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 120 I C 2.236 178.350 176.117 -0.004 0.000 1.100 120 I CA 1.196 62.496 61.300 -0.000 0.000 1.374 120 I CB -0.167 37.834 38.000 0.002 0.000 1.057 120 I HN 0.043 nan 8.210 nan 0.000 0.413 121 D N 0.783 121.180 120.400 -0.005 0.000 2.144 121 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 121 D C 2.067 178.361 176.300 -0.011 0.000 0.984 121 D CA 1.140 55.134 54.000 -0.011 0.000 0.834 121 D CB -0.185 40.609 40.800 -0.010 0.000 0.955 121 D HN 0.303 nan 8.370 nan 0.000 0.465 122 K N 0.751 121.147 120.400 -0.007 0.000 2.025 122 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 122 K C 2.053 178.649 176.600 -0.006 0.000 1.049 122 K CA 1.210 57.493 56.287 -0.006 0.000 0.933 122 K CB -0.030 32.467 32.500 -0.004 0.000 0.714 122 K HN -0.002 nan 8.250 nan 0.000 0.438 123 A N 0.685 123.503 122.820 -0.004 0.000 1.908 123 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 123 A C 2.229 179.809 177.584 -0.006 0.000 1.181 123 A CA 1.745 53.780 52.037 -0.003 0.000 0.627 123 A CB -0.654 18.346 19.000 -0.001 0.000 0.818 123 A HN 0.195 nan 8.150 nan 0.000 0.445 124 V N -0.594 119.315 119.914 -0.010 0.000 2.358 124 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 124 V C 2.728 178.811 176.094 -0.019 0.000 1.047 124 V CA 2.387 64.678 62.300 -0.015 0.000 1.035 124 V CB -1.157 30.653 31.823 -0.023 0.000 0.658 124 V HN 0.600 nan 8.190 nan 0.000 0.452 125 T N 0.104 114.647 114.554 -0.018 0.000 2.684 125 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 125 T C 1.902 176.594 174.700 -0.013 0.000 1.036 125 T CA 1.818 63.907 62.100 -0.019 0.000 1.148 125 T CB -0.199 68.660 68.868 -0.016 0.000 0.863 125 T HN 0.297 nan 8.240 nan 0.000 0.436 126 V N 1.388 121.297 119.914 -0.009 0.000 2.453 126 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 126 V C 2.811 178.903 176.094 -0.004 0.000 1.048 126 V CA 1.364 63.661 62.300 -0.005 0.000 1.049 126 V CB -1.097 30.724 31.823 -0.003 0.000 0.672 126 V HN 0.500 nan 8.190 nan 0.000 0.457 127 A N -0.040 122.777 122.820 -0.004 0.000 1.933 127 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 127 A C 2.390 179.972 177.584 -0.003 0.000 1.175 127 A CA 1.998 54.034 52.037 -0.002 0.000 0.628 127 A CB -0.628 18.371 19.000 -0.002 0.000 0.814 127 A HN 0.330 nan 8.150 nan 0.000 0.444 128 V N 0.065 119.974 119.914 -0.009 0.000 2.407 128 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 128 V C 2.396 178.486 176.094 -0.007 0.000 1.055 128 V CA 2.297 64.590 62.300 -0.011 0.000 1.049 128 V CB -0.801 31.009 31.823 -0.022 0.000 0.662 128 V HN 0.652 nan 8.190 nan 0.000 0.455 129 E N -0.153 120.043 120.200 -0.006 0.000 2.051 129 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 129 E C 2.235 178.836 176.600 0.000 0.000 0.991 129 E CA 1.369 57.767 56.400 -0.003 0.000 0.799 129 E CB -0.136 29.562 29.700 -0.003 0.000 0.748 129 E HN 0.517 nan 8.360 nan 0.000 0.449 130 E N 0.811 121.012 120.200 0.002 0.000 2.204 130 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 130 E C 1.768 178.372 176.600 0.007 0.000 0.990 130 E CA 0.481 56.884 56.400 0.005 0.000 0.821 130 E CB -0.067 29.636 29.700 0.006 0.000 0.750 130 E HN 0.109 nan 8.360 nan 0.000 0.477 131 L N 0.510 121.736 121.223 0.006 0.000 2.109 131 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 131 L C 1.810 178.685 176.870 0.008 0.000 1.086 131 L CA 1.682 56.527 54.840 0.008 0.000 0.760 131 L CB -0.190 41.873 42.059 0.006 0.000 0.910 131 L HN -0.004 nan 8.230 nan 0.000 0.437 132 K N -0.977 119.426 120.400 0.005 0.000 2.148 132 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 132 K C 2.050 178.654 176.600 0.006 0.000 1.050 132 K CA 1.065 57.354 56.287 0.005 0.000 0.942 132 K CB -0.245 32.257 32.500 0.002 0.000 0.724 132 K HN 0.390 nan 8.250 nan 0.000 0.446 133 A N 1.191 124.015 122.820 0.007 0.000 1.969 133 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 133 A C 1.978 179.568 177.584 0.010 0.000 1.169 133 A CA 1.108 53.149 52.037 0.008 0.000 0.635 133 A CB -0.422 18.582 19.000 0.007 0.000 0.810 133 A HN 0.150 nan 8.150 nan 0.000 0.445 134 L N -0.507 120.724 121.223 0.012 0.000 2.341 134 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 134 L C 1.379 178.258 176.870 0.015 0.000 1.115 134 L CA 0.080 54.929 54.840 0.015 0.000 0.820 134 L CB -0.338 41.732 42.059 0.018 0.000 0.944 134 L HN 0.315 nan 8.230 nan 0.000 0.452 135 S N 0.406 116.113 115.700 0.013 0.000 2.546 135 S HA 0.114 4.584 4.470 -0.000 0.000 0.290 135 S C -0.109 174.498 174.600 0.012 0.000 1.290 135 S CA -0.397 57.810 58.200 0.012 0.000 1.069 135 S CB 0.541 63.747 63.200 0.010 0.000 0.846 135 S HN -0.025 nan 8.310 nan 0.000 0.495 136 V N 8.835 128.756 119.914 0.012 0.000 2.394 136 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 136 V C -1.991 174.108 176.094 0.009 0.000 1.031 136 V CA -1.856 60.450 62.300 0.011 0.000 0.881 136 V CB 1.248 33.078 31.823 0.013 0.000 0.982 136 V HN 0.767 nan 8.190 nan 0.000 0.451 137 P HA 0.089 nan 4.420 nan 0.000 0.269 137 P C -0.522 176.782 177.300 0.006 0.000 1.215 137 P CA -0.149 62.954 63.100 0.006 0.000 0.780 137 P CB 0.420 32.123 31.700 0.005 0.000 0.898 138 C N 2.502 121.805 119.300 0.004 0.000 3.335 138 C HA 0.398 4.858 4.460 -0.000 0.000 0.217 138 C C 1.233 176.224 174.990 0.002 0.000 1.330 138 C CA 0.107 59.127 59.018 0.004 0.000 1.470 138 C CB -1.524 26.218 27.740 0.004 0.000 1.806 138 C HN 0.537 nan 8.230 nan 0.000 0.468 139 S N 1.118 116.819 115.700 0.002 0.000 2.510 139 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 139 S C 0.541 175.141 174.600 0.001 0.000 1.066 139 S CA 0.185 58.386 58.200 0.001 0.000 0.941 139 S CB -0.099 63.102 63.200 0.002 0.000 0.829 139 S HN 0.940 nan 8.310 nan 0.000 0.530 140 D N 1.869 122.270 120.400 0.002 0.000 2.357 140 D HA 0.085 4.724 4.640 -0.000 0.000 0.242 140 D C 0.924 177.225 176.300 0.002 0.000 1.153 140 D CA 0.326 54.327 54.000 0.002 0.000 0.918 140 D CB 1.002 41.804 40.800 0.002 0.000 1.181 140 D HN 0.257 nan 8.370 nan 0.000 0.435 141 S N 0.546 116.247 115.700 0.001 0.000 2.442 141 S HA -0.232 4.238 4.470 -0.000 0.000 0.236 141 S C 1.644 176.246 174.600 0.002 0.000 1.007 141 S CA 0.847 59.048 58.200 0.001 0.000 0.965 141 S CB -0.292 62.909 63.200 0.001 0.000 0.773 141 S HN 0.636 nan 8.310 nan 0.000 0.504 142 K N 1.648 122.049 120.400 0.002 0.000 2.062 142 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 142 K C 2.341 178.943 176.600 0.003 0.000 1.051 142 K CA 1.039 57.327 56.287 0.003 0.000 0.941 142 K CB -0.614 31.888 32.500 0.003 0.000 0.719 142 K HN 0.407 nan 8.250 nan 0.000 0.440 143 A N 1.651 124.473 122.820 0.003 0.000 1.877 143 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 143 A C 2.096 179.683 177.584 0.004 0.000 1.186 143 A CA 1.478 53.517 52.037 0.004 0.000 0.620 143 A CB -0.634 18.368 19.000 0.004 0.000 0.822 143 A HN 0.355 nan 8.150 nan 0.000 0.443 144 I N -0.183 120.388 120.570 0.003 0.000 2.264 144 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 144 I C 2.917 179.036 176.117 0.003 0.000 1.111 144 I CA 1.103 62.404 61.300 0.002 0.000 1.382 144 I CB -0.366 37.634 38.000 0.001 0.000 1.060 144 I HN 0.387 nan 8.210 nan 0.000 0.418 145 A N 0.159 122.981 122.820 0.003 0.000 1.898 145 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 145 A C 2.268 179.854 177.584 0.004 0.000 1.181 145 A CA 1.332 53.371 52.037 0.003 0.000 0.620 145 A CB -0.541 18.461 19.000 0.002 0.000 0.819 145 A HN 0.423 nan 8.150 nan 0.000 0.442 146 Q N -0.443 119.359 119.800 0.004 0.000 2.030 146 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 146 Q C 2.192 178.194 176.000 0.004 0.000 0.986 146 Q CA 1.879 57.684 55.803 0.004 0.000 0.843 146 Q CB -0.405 28.336 28.738 0.004 0.000 0.904 146 Q HN 0.475 nan 8.270 nan 0.000 0.420 147 V N 0.431 120.349 119.914 0.006 0.000 2.287 147 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 147 V C 2.235 178.334 176.094 0.009 0.000 1.053 147 V CA 2.042 64.347 62.300 0.008 0.000 1.027 147 V CB -1.284 30.544 31.823 0.009 0.000 0.646 147 V HN 0.580 nan 8.190 nan 0.000 0.447 148 G N -0.584 108.221 108.800 0.009 0.000 2.440 148 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 148 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 148 G C 1.690 176.595 174.900 0.008 0.000 1.154 148 G CA 1.599 46.705 45.100 0.010 0.000 0.767 148 G HN 0.477 nan 8.290 nan 0.000 0.552 149 T N 1.370 115.927 114.554 0.005 0.000 2.708 149 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 149 T C 2.385 177.087 174.700 0.002 0.000 1.037 149 T CA 1.061 63.162 62.100 0.003 0.000 1.146 149 T CB -0.175 68.694 68.868 0.001 0.000 0.865 149 T HN 0.253 nan 8.240 nan 0.000 0.435 150 I N 1.262 121.833 120.570 0.002 0.000 2.286 150 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 150 I C 2.388 178.506 176.117 0.002 0.000 1.115 150 I CA 0.978 62.278 61.300 0.000 0.000 1.392 150 I CB -0.316 37.685 38.000 0.000 0.000 1.065 150 I HN 0.181 nan 8.210 nan 0.000 0.418 151 S N 0.594 116.298 115.700 0.007 0.000 2.522 151 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 151 S C 1.594 176.198 174.600 0.007 0.000 0.986 151 S CA 0.813 59.019 58.200 0.010 0.000 0.929 151 S CB 0.011 63.223 63.200 0.021 0.000 0.769 151 S HN 0.495 nan 8.310 nan 0.000 0.529 152 A N 1.452 124.275 122.820 0.005 0.000 2.545 152 A HA 0.460 4.780 4.320 -0.000 0.000 0.277 152 A C 0.618 178.201 177.584 -0.002 0.000 1.301 152 A CA -0.364 51.674 52.037 0.002 0.000 0.935 152 A CB -0.548 18.455 19.000 0.004 0.000 1.093 152 A HN 0.375 nan 8.150 nan 0.000 0.519 153 N N -0.395 118.302 118.700 -0.004 0.000 2.780 153 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 153 N C 0.197 175.703 175.510 -0.007 0.000 1.076 153 N CA 1.087 54.133 53.050 -0.007 0.000 0.688 153 N CB -1.927 36.555 38.487 -0.008 0.000 0.957 153 N HN 0.520 nan 8.380 nan 0.000 0.551 154 S N -1.626 114.070 115.700 -0.005 0.000 3.490 154 S HA -0.229 4.241 4.470 -0.000 0.000 0.301 154 S C -0.346 174.252 174.600 -0.004 0.000 1.233 154 S CA 0.799 58.996 58.200 -0.005 0.000 0.914 154 S CB -1.065 62.130 63.200 -0.008 0.000 1.047 154 S HN 0.740 nan 8.310 nan 0.000 0.602 155 D N 1.585 121.984 120.400 -0.002 0.000 2.453 155 D HA 0.210 4.850 4.640 -0.000 0.000 0.223 155 D C 1.115 177.415 176.300 -0.000 0.000 1.183 155 D CA -0.193 53.806 54.000 -0.001 0.000 0.933 155 D CB 0.345 41.145 40.800 -0.001 0.000 1.038 155 D HN 0.487 nan 8.370 nan 0.000 0.513 156 E N 1.069 121.269 120.200 -0.001 0.000 2.331 156 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 156 E C 1.311 177.912 176.600 0.001 0.000 1.008 156 E CA 0.944 57.345 56.400 0.000 0.000 0.843 156 E CB 0.324 30.024 29.700 -0.000 0.000 0.761 156 E HN 0.466 nan 8.360 nan 0.000 0.507 157 T N 0.638 115.192 114.554 0.001 0.000 2.668 157 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 157 T C 2.120 176.821 174.700 0.002 0.000 1.045 157 T CA 1.184 63.285 62.100 0.001 0.000 1.152 157 T CB -0.236 68.632 68.868 0.000 0.000 0.864 157 T HN 0.006 nan 8.240 nan 0.000 0.419 158 V N 1.578 121.493 119.914 0.002 0.000 2.469 158 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 158 V C 2.800 178.897 176.094 0.005 0.000 1.064 158 V CA 1.875 64.178 62.300 0.004 0.000 1.066 158 V CB -1.432 30.394 31.823 0.005 0.000 0.667 158 V HN 0.621 nan 8.190 nan 0.000 0.461 159 G N -0.282 108.521 108.800 0.004 0.000 2.421 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 159 G C 1.630 176.532 174.900 0.003 0.000 1.171 159 G CA 1.034 46.137 45.100 0.004 0.000 0.775 159 G HN 0.510 nan 8.290 nan 0.000 0.543 160 K N -0.017 120.385 120.400 0.002 0.000 2.026 160 K HA 0.054 4.374 4.320 -0.000 0.000 0.208 160 K C 2.522 179.123 176.600 0.002 0.000 1.048 160 K CA 0.754 57.042 56.287 0.002 0.000 0.929 160 K CB -0.303 32.198 32.500 0.001 0.000 0.713 160 K HN 0.315 nan 8.250 nan 0.000 0.439 161 L N 1.038 122.262 121.223 0.002 0.000 1.971 161 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 161 L C 2.479 179.351 176.870 0.003 0.000 1.072 161 L CA 1.671 56.513 54.840 0.003 0.000 0.758 161 L CB -0.442 41.619 42.059 0.003 0.000 0.889 161 L HN 0.285 nan 8.230 nan 0.000 0.433 162 I N -0.521 120.051 120.570 0.004 0.000 2.208 162 I HA -0.314 3.855 4.170 -0.000 0.000 0.245 162 I C 2.771 178.889 176.117 0.002 0.000 1.097 162 I CA 1.217 62.519 61.300 0.003 0.000 1.363 162 I CB -0.567 37.436 38.000 0.006 0.000 1.051 162 I HN 0.256 nan 8.210 nan 0.000 0.413 163 A N 0.673 123.494 122.820 0.002 0.000 1.902 163 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 163 A C 2.222 179.807 177.584 0.000 0.000 1.181 163 A CA 1.788 53.826 52.037 0.001 0.000 0.623 163 A CB -0.572 18.429 19.000 0.001 0.000 0.818 163 A HN 0.488 nan 8.150 nan 0.000 0.443 164 E N -0.246 119.955 120.200 0.001 0.000 2.106 164 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 164 E C 2.301 178.901 176.600 0.000 0.000 0.984 164 E CA 0.810 57.210 56.400 0.000 0.000 0.806 164 E CB -0.291 29.409 29.700 0.001 0.000 0.750 164 E HN 0.613 nan 8.360 nan 0.000 0.458 165 A N 1.314 124.135 122.820 0.000 0.000 1.933 165 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 165 A C 2.155 179.738 177.584 -0.001 0.000 1.175 165 A CA 1.309 53.345 52.037 -0.000 0.000 0.628 165 A CB -0.401 18.599 19.000 0.000 0.000 0.814 165 A HN 0.133 nan 8.150 nan 0.000 0.444 166 M N -1.167 118.432 119.600 -0.002 0.000 2.419 166 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 166 M C 1.628 177.927 176.300 -0.002 0.000 1.082 166 M CA 1.513 56.811 55.300 -0.003 0.000 1.119 166 M CB -0.352 32.245 32.600 -0.004 0.000 1.398 166 M HN 0.458 nan 8.290 nan 0.000 0.453 167 D N 0.591 120.990 120.400 -0.001 0.000 2.224 167 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 167 D C 2.004 178.303 176.300 -0.001 0.000 0.965 167 D CA 1.001 55.001 54.000 -0.001 0.000 0.852 167 D CB 0.382 41.182 40.800 -0.000 0.000 0.947 167 D HN 0.003 nan 8.370 nan 0.000 0.494 168 K N -0.080 120.319 120.400 -0.001 0.000 1.995 168 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 168 K C 2.001 178.600 176.600 -0.001 0.000 1.041 168 K CA 1.270 57.556 56.287 -0.001 0.000 0.942 168 K CB -0.709 31.791 32.500 -0.000 0.000 0.731 168 K HN 0.233 nan 8.250 nan 0.000 0.439 169 V N -1.820 118.093 119.914 -0.001 0.000 3.633 169 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 169 V C 0.578 176.671 176.094 -0.002 0.000 1.305 169 V CA 0.185 62.484 62.300 -0.001 0.000 1.153 169 V CB -0.756 31.067 31.823 -0.001 0.000 0.950 169 V HN 0.424 nan 8.190 nan 0.000 0.432 170 G N 2.027 110.825 108.800 -0.002 0.000 2.705 170 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 170 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 170 G C 0.160 175.057 174.900 -0.005 0.000 1.285 170 G CA -0.091 45.007 45.100 -0.003 0.000 0.800 170 G HN 0.746 nan 8.290 nan 0.000 0.611 171 K N -0.163 120.234 120.400 -0.006 0.000 2.515 171 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 171 K C 1.001 177.594 176.600 -0.012 0.000 1.038 171 K CA 1.579 57.861 56.287 -0.008 0.000 0.967 171 K CB 0.316 32.812 32.500 -0.007 0.000 0.780 171 K HN 0.414 nan 8.250 nan 0.000 0.483 172 E N 1.144 121.338 120.200 -0.009 0.000 2.489 172 E HA 0.092 4.442 4.350 -0.000 0.000 0.204 172 E C 0.819 177.414 176.600 -0.009 0.000 1.006 172 E CA 0.101 56.495 56.400 -0.010 0.000 0.936 172 E CB 0.812 30.509 29.700 -0.006 0.000 1.002 172 E HN 0.416 nan 8.360 nan 0.000 0.488 173 G N 0.946 109.741 108.800 -0.007 0.000 2.616 173 G HA2 0.293 4.253 3.960 -0.000 0.000 0.268 173 G HA3 0.293 4.253 3.960 -0.000 0.000 0.268 173 G C 0.143 175.039 174.900 -0.007 0.000 1.213 173 G CA -0.473 44.624 45.100 -0.005 0.000 0.926 173 G HN -0.067 nan 8.290 nan 0.000 0.523 174 V N 0.580 120.492 119.914 -0.004 0.000 2.583 174 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 174 V C 0.337 176.428 176.094 -0.005 0.000 1.051 174 V CA 0.197 62.493 62.300 -0.006 0.000 1.010 174 V CB 0.704 32.527 31.823 -0.000 0.000 0.988 174 V HN 0.442 nan 8.190 nan 0.000 0.478 175 I N 3.439 124.004 120.570 -0.008 0.000 2.656 175 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 175 I C -0.290 175.826 176.117 -0.003 0.000 1.144 175 I CA -0.212 61.085 61.300 -0.005 0.000 1.038 175 I CB 2.670 40.667 38.000 -0.005 0.000 1.244 175 I HN 0.589 nan 8.210 nan 0.000 0.420 176 T N 4.129 118.683 114.554 0.000 0.000 2.901 176 T HA 0.660 5.010 4.350 -0.000 0.000 0.293 176 T C -0.825 173.877 174.700 0.004 0.000 1.084 176 T CA -0.692 61.409 62.100 0.002 0.000 1.008 176 T CB 2.570 71.438 68.868 0.000 0.000 1.170 176 T HN 0.454 nan 8.240 nan 0.000 0.509 177 V N -0.725 119.193 119.914 0.006 0.000 2.588 177 V HA 0.849 4.969 4.120 -0.000 0.000 0.304 177 V C -1.015 175.082 176.094 0.005 0.000 1.042 177 V CA -0.799 61.505 62.300 0.006 0.000 0.877 177 V CB 1.716 33.545 31.823 0.009 0.000 0.996 177 V HN 0.939 nan 8.190 nan 0.000 0.425 178 E N 1.957 122.158 120.200 0.003 0.000 2.392 178 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 178 E C -1.454 175.147 176.600 0.001 0.000 0.924 178 E CA -1.048 55.353 56.400 0.001 0.000 0.784 178 E CB 1.889 31.589 29.700 -0.000 0.000 1.292 178 E HN 0.787 nan 8.360 nan 0.000 0.447 179 D N 1.067 121.467 120.400 0.000 0.000 2.472 179 D HA 0.096 4.736 4.640 -0.000 0.000 0.237 179 D C 0.229 176.529 176.300 -0.001 0.000 1.141 179 D CA 0.473 54.473 54.000 -0.000 0.000 0.875 179 D CB 0.903 41.702 40.800 -0.001 0.000 1.192 179 D HN 0.492 nan 8.370 nan 0.000 0.450 180 G N -0.229 108.571 108.800 -0.001 0.000 2.580 180 G HA2 0.232 4.192 3.960 -0.000 0.000 0.278 180 G HA3 0.232 4.192 3.960 -0.000 0.000 0.278 180 G C 1.098 175.997 174.900 -0.001 0.000 1.212 180 G CA -0.181 44.919 45.100 -0.001 0.000 0.939 180 G HN 0.454 nan 8.290 nan 0.000 0.513 181 T N -3.160 111.393 114.554 -0.001 0.000 3.088 181 T HA 0.408 4.758 4.350 -0.000 0.000 0.259 181 T C 1.087 175.786 174.700 -0.002 0.000 1.122 181 T CA 0.770 62.869 62.100 -0.002 0.000 1.095 181 T CB -0.024 68.843 68.868 -0.002 0.000 0.930 181 T HN 2.101 nan 8.240 nan 0.000 0.508 182 G N 1.578 110.377 108.800 -0.001 0.000 3.160 182 G HA2 0.340 4.300 3.960 -0.000 0.000 0.573 182 G HA3 0.340 4.300 3.960 -0.000 0.000 0.573 182 G C -0.802 174.098 174.900 -0.001 0.000 1.286 182 G CA -0.691 44.408 45.100 -0.001 0.000 1.151 182 G HN 0.767 nan 8.290 nan 0.000 0.555 183 L N 0.887 122.110 121.223 -0.001 0.000 0.917 183 L HA -0.157 4.183 4.340 -0.000 0.000 0.366 183 L C 0.323 177.193 176.870 -0.001 0.000 1.004 183 L CA 2.216 57.056 54.840 -0.001 0.000 1.219 183 L CB -0.721 41.337 42.059 -0.001 0.000 0.252 183 L HN 1.995 nan 8.230 nan 0.000 0.192 184 Q N 2.013 121.813 119.800 -0.001 0.000 3.203 184 Q HA -0.092 4.248 4.340 -0.000 0.000 0.033 184 Q C -0.623 175.377 176.000 -0.000 0.000 1.693 184 Q CA 0.963 56.766 55.803 -0.000 0.000 0.254 184 Q CB -0.125 28.613 28.738 -0.000 0.000 0.583 184 Q HN 0.671 nan 8.270 nan 0.000 0.322 185 D N 2.554 122.954 120.400 0.000 0.000 2.344 185 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 185 D C -0.073 176.227 176.300 0.000 0.000 1.134 185 D CA 0.131 54.131 54.000 0.000 0.000 0.930 185 D CB 0.789 41.590 40.800 0.001 0.000 1.175 185 D HN 0.317 nan 8.370 nan 0.000 0.437 186 E N 0.080 120.280 120.200 0.000 0.000 2.272 186 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 186 E C -1.187 175.413 176.600 0.000 0.000 0.877 186 E CA -0.848 55.552 56.400 0.000 0.000 0.755 186 E CB 2.437 32.136 29.700 -0.000 0.000 1.192 186 E HN 0.063 nan 8.360 nan 0.000 0.422 187 L N 4.206 125.429 121.223 0.000 0.000 2.406 187 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 187 L C -1.836 175.035 176.870 0.000 0.000 0.982 187 L CA -0.290 54.550 54.840 0.000 0.000 0.843 187 L CB 1.145 43.205 42.059 0.001 0.000 1.225 187 L HN 0.501 nan 8.230 nan 0.000 0.412 188 D N 4.185 124.585 120.400 0.000 0.000 2.857 188 D HA 0.372 5.011 4.640 -0.000 0.000 0.227 188 D C -1.073 175.227 176.300 0.000 0.000 1.192 188 D CA -0.468 53.532 54.000 0.000 0.000 0.857 188 D CB 2.236 43.036 40.800 -0.000 0.000 1.645 188 D HN 0.237 nan 8.370 nan 0.000 0.482 189 V N 1.026 120.941 119.914 0.001 0.000 2.432 189 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 189 V C 0.824 176.919 176.094 0.002 0.000 1.043 189 V CA -0.595 61.706 62.300 0.001 0.000 0.925 189 V CB 1.014 32.838 31.823 0.001 0.000 0.985 189 V HN 0.598 nan 8.190 nan 0.000 0.466 190 V N 1.786 121.701 119.914 0.002 0.000 3.166 190 V HA 0.683 4.803 4.120 -0.000 0.000 0.317 190 V C -0.169 175.928 176.094 0.005 0.000 1.136 190 V CA -0.991 61.311 62.300 0.003 0.000 1.035 190 V CB 2.131 33.955 31.823 0.002 0.000 1.110 190 V HN 0.666 nan 8.190 nan 0.000 0.450 191 E N 1.677 121.880 120.200 0.006 0.000 2.104 191 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 191 E C 0.143 176.751 176.600 0.013 0.000 1.127 191 E CA 0.651 57.056 56.400 0.008 0.000 0.897 191 E CB 0.636 30.340 29.700 0.007 0.000 1.043 191 E HN 1.083 nan 8.360 nan 0.000 0.410 192 G N 1.730 110.540 108.800 0.017 0.000 2.708 192 G HA2 0.718 4.678 3.960 -0.000 0.000 0.289 192 G HA3 0.718 4.678 3.960 -0.000 0.000 0.289 192 G C -1.073 173.849 174.900 0.037 0.000 1.416 192 G CA -0.582 44.534 45.100 0.026 0.000 0.829 192 G HN 0.377 nan 8.290 nan 0.000 0.480 193 M N -0.283 119.353 119.600 0.059 0.000 2.603 193 M HA 0.567 5.047 4.480 -0.000 0.000 0.275 193 M C -2.294 174.076 176.300 0.117 0.000 1.226 193 M CA -0.676 54.675 55.300 0.085 0.000 0.870 193 M CB 2.574 35.233 32.600 0.098 0.000 1.716 193 M HN 0.612 nan 8.290 nan 0.000 0.482 194 Q N 3.207 123.084 119.800 0.128 0.000 2.271 194 Q HA 0.583 4.922 4.340 -0.000 0.000 0.268 194 Q C -2.197 173.902 176.000 0.164 0.000 1.021 194 Q CA -0.601 55.251 55.803 0.082 0.000 0.802 194 Q CB 1.977 30.715 28.738 0.000 0.000 1.282 194 Q HN 0.587 nan 8.270 nan 0.000 0.431 195 F N 0.053 119.996 119.950 -0.010 0.000 2.593 195 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 195 F C -0.380 175.413 175.800 -0.013 0.000 1.060 195 F CA -1.300 56.695 58.000 -0.008 0.000 0.940 195 F CB 0.974 39.972 39.000 -0.004 0.000 1.268 195 F HN 0.272 nan 8.300 nan 0.000 0.475 196 D N 3.523 123.991 120.400 0.112 0.000 2.545 196 D HA 0.182 4.821 4.640 -0.000 0.000 0.227 196 D C -0.276 176.037 176.300 0.022 0.000 1.150 196 D CA 0.336 54.343 54.000 0.012 0.000 1.046 196 D CB -0.093 40.733 40.800 0.043 0.000 1.098 196 D HN 0.321 nan 8.370 nan 0.000 0.502 197 R N 0.694 121.122 120.500 -0.120 0.000 2.523 197 R HA 0.409 4.749 4.340 -0.000 0.000 0.278 197 R C 0.117 176.292 176.300 -0.209 0.000 1.150 197 R CA -0.658 55.398 56.100 -0.073 0.000 0.987 197 R CB 1.747 32.135 30.300 0.147 0.000 1.232 197 R HN 0.287 nan 8.270 nan 0.000 0.424 198 G N 1.177 109.854 108.800 -0.205 0.000 2.557 198 G HA2 0.450 4.410 3.960 -0.000 0.000 0.302 198 G HA3 0.450 4.410 3.960 -0.000 0.000 0.302 198 G C -0.525 174.233 174.900 -0.237 0.000 1.311 198 G CA -0.565 44.332 45.100 -0.339 0.000 1.030 198 G HN 0.432 nan 8.290 nan 0.000 0.509 199 Y N -1.238 119.060 120.300 -0.003 0.000 2.683 199 Y HA 0.225 4.775 4.550 -0.000 0.000 0.340 199 Y C 1.135 177.100 175.900 0.108 0.000 1.245 199 Y CA -0.921 57.202 58.100 0.038 0.000 1.485 199 Y CB 0.277 38.819 38.460 0.137 0.000 1.328 199 Y HN 0.174 nan 8.280 nan 0.000 0.603 200 L N 2.756 124.191 121.223 0.352 0.000 2.675 200 L HA 0.105 4.445 4.340 -0.000 0.000 0.239 200 L C 0.081 177.206 176.870 0.424 0.000 1.151 200 L CA 0.749 55.782 54.840 0.322 0.000 0.905 200 L CB -1.016 41.190 42.059 0.246 0.000 1.057 200 L HN 0.913 nan 8.230 nan 0.000 0.435 201 S N -3.896 112.152 115.700 0.580 0.000 2.751 201 S HA 0.256 4.725 4.470 -0.000 0.000 0.289 201 S C -2.968 171.689 174.600 0.095 0.000 0.965 201 S CA -1.222 57.179 58.200 0.335 0.000 0.855 201 S CB 0.906 64.240 63.200 0.223 0.000 1.068 201 S HN -0.257 nan 8.310 nan 0.000 0.462 202 P HA 0.409 nan 4.420 nan 0.000 0.321 202 P C 0.337 177.329 177.300 -0.513 0.000 1.338 202 P CA 0.559 63.266 63.100 -0.656 0.000 0.764 202 P CB -0.125 31.169 31.700 -0.678 0.000 1.641 203 Y N -4.903 115.202 120.300 -0.326 0.000 2.802 203 Y HA -0.309 4.241 4.550 -0.000 0.000 0.485 203 Y C 1.895 177.642 175.900 -0.256 0.000 1.190 203 Y CA 1.510 59.427 58.100 -0.306 0.000 2.757 203 Y CB -3.094 35.121 38.460 -0.409 0.000 0.919 203 Y HN 0.105 nan 8.280 nan 0.000 0.540 204 F N 0.626 120.563 119.950 -0.022 0.000 2.250 204 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 204 F C 1.474 177.219 175.800 -0.091 0.000 1.077 204 F CA 0.926 58.903 58.000 -0.039 0.000 1.348 204 F CB -0.624 38.358 39.000 -0.030 0.000 1.040 204 F HN 0.003 nan 8.300 nan 0.000 0.509 205 I N 2.583 123.122 120.570 -0.052 0.000 2.792 205 I HA -0.161 4.008 4.170 -0.000 0.000 0.284 205 I C 0.876 176.985 176.117 -0.014 0.000 1.166 205 I CA 0.221 61.472 61.300 -0.082 0.000 1.375 205 I CB -0.136 37.741 38.000 -0.204 0.000 1.421 205 I HN 0.200 nan 8.210 nan 0.000 0.544 206 N N 5.321 124.036 118.700 0.024 0.000 2.373 206 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 206 N C 0.085 175.604 175.510 0.014 0.000 1.082 206 N CA 0.294 53.360 53.050 0.026 0.000 0.885 206 N CB 0.281 38.792 38.487 0.040 0.000 0.977 206 N HN 0.446 nan 8.380 nan 0.000 0.462 207 K N 1.042 121.449 120.400 0.011 0.000 2.624 207 K HA 0.242 4.561 4.320 -0.000 0.000 0.200 207 K C -2.097 174.504 176.600 0.001 0.000 1.036 207 K CA -1.744 54.547 56.287 0.008 0.000 1.029 207 K CB 2.008 34.517 32.500 0.014 0.000 1.317 207 K HN 0.027 nan 8.250 nan 0.000 0.555 208 P HA -0.167 nan 4.420 nan 0.000 0.226 208 P C 0.246 177.540 177.300 -0.010 0.000 1.146 208 P CA 1.110 64.199 63.100 -0.017 0.000 0.773 208 P CB 0.499 32.186 31.700 -0.023 0.000 0.772 209 E N -0.216 119.981 120.200 -0.005 0.000 2.110 209 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 209 E C 1.543 178.140 176.600 -0.005 0.000 0.988 209 E CA 1.620 58.016 56.400 -0.006 0.000 0.804 209 E CB -0.938 28.760 29.700 -0.004 0.000 0.745 209 E HN 0.262 nan 8.360 nan 0.000 0.458 210 T N -1.466 113.091 114.554 0.004 0.000 3.044 210 T HA 0.276 4.626 4.350 -0.000 0.000 0.260 210 T C 1.103 175.821 174.700 0.029 0.000 1.019 210 T CA 0.245 62.352 62.100 0.013 0.000 0.921 210 T CB 0.783 69.664 68.868 0.020 0.000 1.053 210 T HN 0.318 nan 8.240 nan 0.000 0.533 211 G N 1.842 110.656 108.800 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 0.168 175.132 174.900 0.106 0.000 1.021 211 G CA 0.298 45.421 45.100 0.037 0.000 0.798 211 G HN 0.915 nan 8.290 nan 0.000 0.507 212 A N -1.621 121.253 122.820 0.090 0.000 2.387 212 A HA 0.936 5.256 4.320 -0.000 0.000 0.298 212 A C -0.239 177.404 177.584 0.098 0.000 1.165 212 A CA -0.224 51.901 52.037 0.146 0.000 0.814 212 A CB 1.935 20.996 19.000 0.101 0.000 1.357 212 A HN 1.144 nan 8.150 nan 0.000 0.443 213 V N 0.728 120.720 119.914 0.129 0.000 2.459 213 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 213 V C -0.157 175.972 176.094 0.059 0.000 1.029 213 V CA -0.396 61.959 62.300 0.092 0.000 0.874 213 V CB 1.327 33.225 31.823 0.125 0.000 0.985 213 V HN 0.916 nan 8.190 nan 0.000 0.438 214 E N 4.161 124.386 120.200 0.042 0.000 2.224 214 E HA 0.680 5.030 4.350 -0.000 0.000 0.265 214 E C -1.812 174.799 176.600 0.018 0.000 0.878 214 E CA -0.592 55.822 56.400 0.024 0.000 0.759 214 E CB 1.748 31.459 29.700 0.018 0.000 1.164 214 E HN 0.629 nan 8.360 nan 0.000 0.414 215 L N 3.148 124.375 121.223 0.007 0.000 2.362 215 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 215 L C -0.510 176.350 176.870 -0.016 0.000 1.002 215 L CA -0.859 53.980 54.840 -0.001 0.000 0.818 215 L CB 2.137 44.195 42.059 -0.002 0.000 1.298 215 L HN 0.519 nan 8.230 nan 0.000 0.420 216 E N 1.050 121.234 120.200 -0.026 0.000 2.176 216 E HA 0.329 4.678 4.350 -0.000 0.000 0.267 216 E C -0.507 176.050 176.600 -0.072 0.000 0.893 216 E CA -0.589 55.788 56.400 -0.039 0.000 0.761 216 E CB 1.707 31.390 29.700 -0.029 0.000 1.133 216 E HN 0.604 nan 8.360 nan 0.000 0.409 217 S N 1.954 117.600 115.700 -0.089 0.000 3.550 217 S HA -0.131 4.339 4.470 -0.000 0.000 0.372 217 S C -2.164 172.290 174.600 -0.244 0.000 0.966 217 S CA 0.420 58.531 58.200 -0.150 0.000 1.229 217 S CB -1.417 61.698 63.200 -0.141 0.000 0.917 217 S HN 0.490 nan 8.310 nan 0.000 0.496 218 P HA 0.611 nan 4.420 nan 0.000 0.283 218 P C -0.267 176.884 177.300 -0.248 0.000 1.278 218 P CA -0.790 62.189 63.100 -0.203 0.000 0.834 218 P CB 0.642 32.305 31.700 -0.062 0.000 1.150 219 F N 0.065 120.021 119.950 0.011 0.000 2.379 219 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 219 F C 0.872 176.678 175.800 0.010 0.000 1.096 219 F CA -0.336 57.670 58.000 0.010 0.000 1.105 219 F CB 0.621 39.626 39.000 0.009 0.000 1.189 219 F HN 0.018 nan 8.300 nan 0.000 0.515 220 I N 4.635 125.336 120.570 0.219 0.000 2.390 220 I HA 0.201 4.371 4.170 -0.000 0.000 0.283 220 I C -1.056 175.117 176.117 0.093 0.000 1.016 220 I CA -0.863 60.511 61.300 0.122 0.000 1.151 220 I CB 1.421 39.474 38.000 0.088 0.000 1.293 220 I HN 0.271 nan 8.210 nan 0.000 0.458 221 L N 8.288 129.553 121.223 0.071 0.000 2.313 221 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 221 L C -0.625 176.260 176.870 0.026 0.000 1.092 221 L CA 0.298 55.162 54.840 0.039 0.000 0.831 221 L CB 0.476 42.553 42.059 0.030 0.000 1.159 221 L HN 0.480 nan 8.230 nan 0.000 0.442 222 L N 6.903 128.134 121.223 0.013 0.000 2.426 222 L HA 0.542 4.882 4.340 -0.000 0.000 0.255 222 L C 0.165 177.032 176.870 -0.006 0.000 1.080 222 L CA -0.389 54.450 54.840 -0.002 0.000 0.960 222 L CB 0.596 42.648 42.059 -0.012 0.000 1.326 222 L HN 0.791 nan 8.230 nan 0.000 0.441 223 A N 0.746 123.565 122.820 -0.001 0.000 2.276 223 A HA 0.271 4.591 4.320 -0.000 0.000 0.300 223 A C -0.031 177.552 177.584 -0.002 0.000 1.235 223 A CA -0.415 51.622 52.037 -0.000 0.000 0.867 223 A CB 0.432 19.436 19.000 0.007 0.000 1.137 223 A HN 0.597 nan 8.150 nan 0.000 0.527 224 D N 2.337 122.733 120.400 -0.006 0.000 2.741 224 D HA 0.345 4.985 4.640 -0.000 0.000 0.233 224 D C 0.057 176.358 176.300 0.002 0.000 1.160 224 D CA 0.174 54.170 54.000 -0.007 0.000 1.003 224 D CB -0.588 40.204 40.800 -0.014 0.000 1.064 224 D HN 0.646 nan 8.370 nan 0.000 0.503 225 K N -0.878 119.528 120.400 0.009 0.000 2.809 225 K HA 0.257 4.577 4.320 -0.000 0.000 0.293 225 K C -1.248 175.365 176.600 0.022 0.000 1.061 225 K CA -1.163 55.133 56.287 0.015 0.000 0.837 225 K CB 0.631 33.138 32.500 0.012 0.000 1.524 225 K HN -0.179 nan 8.250 nan 0.000 0.370 226 K N 0.955 121.370 120.400 0.026 0.000 2.185 226 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 226 K C -0.519 176.098 176.600 0.029 0.000 1.013 226 K CA -0.482 55.824 56.287 0.031 0.000 0.943 226 K CB 0.762 33.282 32.500 0.033 0.000 0.998 226 K HN 0.370 nan 8.250 nan 0.000 0.468 227 I N 2.087 122.678 120.570 0.035 0.000 2.382 227 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 227 I C 0.327 176.467 176.117 0.038 0.000 1.007 227 I CA -0.082 61.238 61.300 0.034 0.000 1.142 227 I CB 1.767 39.789 38.000 0.036 0.000 1.289 227 I HN 0.645 nan 8.210 nan 0.000 0.453 228 S N 3.312 119.031 115.700 0.032 0.000 2.566 228 S HA 0.191 4.661 4.470 -0.000 0.000 0.234 228 S C 0.692 175.309 174.600 0.028 0.000 1.075 228 S CA -0.029 58.190 58.200 0.031 0.000 0.926 228 S CB 0.232 63.448 63.200 0.027 0.000 0.811 228 S HN 0.581 nan 8.310 nan 0.000 0.518 229 N N 1.959 120.673 118.700 0.023 0.000 2.434 229 N HA 0.282 5.022 4.740 -0.000 0.000 0.272 229 N C 0.511 176.034 175.510 0.021 0.000 1.040 229 N CA -0.081 52.981 53.050 0.020 0.000 0.956 229 N CB 1.666 40.162 38.487 0.015 0.000 1.108 229 N HN 0.182 nan 8.380 nan 0.000 0.481 230 I N 2.780 123.363 120.570 0.021 0.000 2.493 230 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 230 I C 1.881 178.008 176.117 0.016 0.000 1.160 230 I CA 0.986 62.299 61.300 0.022 0.000 1.445 230 I CB 0.222 38.235 38.000 0.021 0.000 1.086 230 I HN 0.429 nan 8.210 nan 0.000 0.433 231 R N 0.984 121.492 120.500 0.012 0.000 2.119 231 R HA -0.251 4.089 4.340 -0.000 0.000 0.246 231 R C 2.029 178.334 176.300 0.007 0.000 1.146 231 R CA 2.331 58.436 56.100 0.009 0.000 0.962 231 R CB -0.411 29.893 30.300 0.007 0.000 0.863 231 R HN 0.551 nan 8.270 nan 0.000 0.442 232 E N -0.339 119.866 120.200 0.009 0.000 2.110 232 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 232 E C 1.906 178.509 176.600 0.006 0.000 0.988 232 E CA 1.008 57.413 56.400 0.007 0.000 0.804 232 E CB 0.002 29.708 29.700 0.009 0.000 0.745 232 E HN 0.269 nan 8.360 nan 0.000 0.458 233 M N 0.293 119.900 119.600 0.011 0.000 2.236 233 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 233 M C 2.330 178.635 176.300 0.007 0.000 1.070 233 M CA 0.900 56.207 55.300 0.012 0.000 1.137 233 M CB -0.788 31.826 32.600 0.023 0.000 1.378 233 M HN 0.139 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 -0.279 4.061 4.340 -0.000 0.000 0.226 234 L C -0.181 176.687 176.870 -0.002 0.000 1.089 234 L CA 2.108 56.951 54.840 0.005 0.000 0.799 234 L CB -2.710 39.351 42.059 0.004 0.000 0.900 234 L HN 0.204 nan 8.230 nan 0.000 0.442 235 P HA -0.125 nan 4.420 nan 0.000 0.215 235 P C 1.860 179.144 177.300 -0.025 0.000 1.157 235 P CA 1.604 64.695 63.100 -0.015 0.000 0.863 235 P CB -0.009 31.682 31.700 -0.016 0.000 0.787 236 V N 0.354 120.252 119.914 -0.027 0.000 2.453 236 V HA -0.178 3.941 4.120 -0.000 0.000 0.247 236 V C 2.899 178.971 176.094 -0.036 0.000 1.048 236 V CA 1.317 63.590 62.300 -0.044 0.000 1.049 236 V CB -1.267 30.534 31.823 -0.038 0.000 0.672 236 V HN -0.018 nan 8.190 nan 0.000 0.457 237 L N -0.135 121.082 121.223 -0.009 0.000 2.042 237 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 237 L C 2.600 179.473 176.870 0.006 0.000 1.076 237 L CA 1.795 56.641 54.840 0.009 0.000 0.749 237 L CB -0.626 41.446 42.059 0.021 0.000 0.893 237 L HN 0.410 nan 8.230 nan 0.000 0.432 238 E N 0.085 120.283 120.200 -0.004 0.000 2.107 238 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 238 E C 2.323 178.914 176.600 -0.015 0.000 0.982 238 E CA 0.987 57.385 56.400 -0.003 0.000 0.809 238 E CB -0.163 29.534 29.700 -0.006 0.000 0.756 238 E HN 0.485 nan 8.360 nan 0.000 0.459 239 A N 1.017 123.813 122.820 -0.041 0.000 1.972 239 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 239 A C 2.382 179.914 177.584 -0.087 0.000 1.169 239 A CA 1.104 53.097 52.037 -0.074 0.000 0.635 239 A CB -0.347 18.585 19.000 -0.113 0.000 0.810 239 A HN 0.122 nan 8.150 nan 0.000 0.446 240 V N -0.673 119.204 119.914 -0.062 0.000 3.052 240 V HA -0.038 4.082 4.120 -0.000 0.000 0.254 240 V C 2.839 178.981 176.094 0.080 0.000 1.100 240 V CA 1.094 63.400 62.300 0.010 0.000 1.112 240 V CB -0.814 31.045 31.823 0.060 0.000 0.738 240 V HN 0.580 nan 8.190 nan 0.000 0.469 241 A N 0.120 122.966 122.820 0.043 0.000 1.940 241 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 241 A C 1.578 179.194 177.584 0.054 0.000 1.176 241 A CA 1.336 53.401 52.037 0.047 0.000 0.631 241 A CB -0.211 18.806 19.000 0.027 0.000 0.814 241 A HN 0.543 nan 8.150 nan 0.000 0.446 242 K N -2.966 117.461 120.400 0.045 0.000 2.155 242 K HA 0.468 4.788 4.320 -0.000 0.000 0.237 242 K C 1.067 177.725 176.600 0.096 0.000 1.040 242 K CA 0.140 56.458 56.287 0.051 0.000 0.912 242 K CB 0.206 32.724 32.500 0.029 0.000 1.137 242 K HN 0.691 nan 8.250 nan 0.000 0.498 243 A N -0.031 122.847 122.820 0.097 0.000 3.721 243 A HA -0.219 4.101 4.320 -0.000 0.000 0.270 243 A C 1.130 178.790 177.584 0.126 0.000 1.036 243 A CA 1.523 53.646 52.037 0.144 0.000 1.102 243 A CB -2.488 16.678 19.000 0.277 0.000 1.100 243 A HN 1.361 nan 8.150 nan 0.000 0.887 244 G N -0.985 107.877 108.800 0.103 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 -0.075 174.863 174.900 0.062 0.000 0.998 244 G CA 1.484 46.628 45.100 0.073 0.000 1.046 244 G HN 1.159 nan 8.290 nan 0.000 0.513 245 K N 0.537 121.001 120.400 0.107 0.000 2.316 245 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 245 K C -2.258 174.392 176.600 0.083 0.000 0.934 245 K CA -2.077 54.224 56.287 0.023 0.000 0.802 245 K CB 2.868 35.255 32.500 -0.188 0.000 1.171 245 K HN 0.064 nan 8.250 nan 0.000 0.426 246 P HA 0.104 nan 4.420 nan 0.000 0.272 246 P C -1.138 176.218 177.300 0.093 0.000 1.240 246 P CA -0.552 62.581 63.100 0.056 0.000 0.791 246 P CB 0.735 32.448 31.700 0.022 0.000 0.978 247 L N 2.012 123.295 121.223 0.100 0.000 2.362 247 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 247 L C -1.294 175.610 176.870 0.056 0.000 0.998 247 L CA -0.984 53.927 54.840 0.118 0.000 0.820 247 L CB 1.543 43.678 42.059 0.126 0.000 1.270 247 L HN 0.170 nan 8.230 nan 0.000 0.415 248 L N 6.221 127.478 121.223 0.056 0.000 2.298 248 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 248 L C -1.111 175.775 176.870 0.027 0.000 1.013 248 L CA -0.205 54.646 54.840 0.018 0.000 0.824 248 L CB 1.034 43.112 42.059 0.032 0.000 1.221 248 L HN 0.426 nan 8.230 nan 0.000 0.418 249 I N 7.294 127.860 120.570 -0.007 0.000 2.301 249 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 249 I C 0.077 176.208 176.117 0.024 0.000 1.046 249 I CA -0.025 61.280 61.300 0.009 0.000 1.282 249 I CB 0.717 38.716 38.000 -0.001 0.000 1.409 249 I HN 0.575 nan 8.210 nan 0.000 0.484 250 I N 6.175 126.769 120.570 0.040 0.000 2.523 250 I HA 0.379 4.549 4.170 -0.000 0.000 0.281 250 I C 0.623 176.754 176.117 0.024 0.000 1.126 250 I CA -0.160 61.172 61.300 0.052 0.000 1.187 250 I CB 0.588 38.617 38.000 0.048 0.000 1.478 250 I HN 0.593 nan 8.210 nan 0.000 0.522 251 A N 3.258 126.097 122.820 0.032 0.000 2.284 251 A HA 0.387 4.707 4.320 -0.000 0.000 0.317 251 A C 1.184 178.787 177.584 0.032 0.000 1.120 251 A CA -0.472 51.580 52.037 0.025 0.000 0.900 251 A CB 0.936 19.953 19.000 0.029 0.000 1.319 251 A HN 0.631 nan 8.150 nan 0.000 0.494 252 E N -0.885 119.333 120.200 0.029 0.000 2.204 252 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 252 E C -0.581 176.049 176.600 0.051 0.000 0.990 252 E CA 1.437 57.860 56.400 0.038 0.000 0.821 252 E CB 0.115 29.836 29.700 0.035 0.000 0.750 252 E HN 0.638 nan 8.360 nan 0.000 0.477 253 D N -2.151 118.279 120.400 0.050 0.000 2.820 253 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 253 D C -1.953 174.382 176.300 0.058 0.000 1.106 253 D CA -0.436 53.598 54.000 0.058 0.000 0.741 253 D CB 1.244 42.078 40.800 0.057 0.000 2.042 253 D HN -0.134 nan 8.370 nan 0.000 0.459 254 V N 3.330 123.286 119.914 0.071 0.000 2.293 254 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 254 V C 0.296 176.441 176.094 0.085 0.000 1.021 254 V CA -0.565 61.782 62.300 0.078 0.000 0.815 254 V CB 1.014 32.894 31.823 0.096 0.000 1.025 254 V HN 0.439 nan 8.190 nan 0.000 0.448 255 E N 2.667 122.907 120.200 0.067 0.000 2.371 255 E HA 0.348 4.698 4.350 -0.000 0.000 0.257 255 E C 1.469 178.106 176.600 0.062 0.000 1.134 255 E CA 0.204 56.640 56.400 0.061 0.000 0.919 255 E CB 0.966 30.694 29.700 0.047 0.000 1.025 255 E HN 0.658 nan 8.360 nan 0.000 0.438 256 G N 1.671 110.504 108.800 0.054 0.000 2.864 256 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.250 256 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.250 256 G C 1.292 176.216 174.900 0.041 0.000 1.154 256 G CA 1.426 46.553 45.100 0.046 0.000 0.755 256 G HN 0.668 nan 8.290 nan 0.000 0.697 257 E N 1.030 121.250 120.200 0.032 0.000 2.045 257 E HA -0.269 4.080 4.350 -0.000 0.000 0.212 257 E C 2.966 179.586 176.600 0.033 0.000 1.039 257 E CA 2.138 58.554 56.400 0.026 0.000 0.860 257 E CB -0.909 28.805 29.700 0.023 0.000 0.776 257 E HN 0.413 nan 8.360 nan 0.000 0.467 258 A N 0.899 123.745 122.820 0.043 0.000 1.877 258 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 258 A C 2.350 179.981 177.584 0.077 0.000 1.186 258 A CA 1.746 53.816 52.037 0.053 0.000 0.620 258 A CB -0.798 18.234 19.000 0.054 0.000 0.822 258 A HN 0.357 nan 8.150 nan 0.000 0.443 259 L N -0.169 121.110 121.223 0.093 0.000 2.017 259 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 259 L C 2.710 179.637 176.870 0.095 0.000 1.073 259 L CA 2.275 57.199 54.840 0.140 0.000 0.745 259 L CB -0.890 41.258 42.059 0.148 0.000 0.894 259 L HN 0.357 nan 8.230 nan 0.000 0.432 260 A N -1.554 121.293 122.820 0.045 0.000 1.908 260 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 260 A C 2.267 179.838 177.584 -0.022 0.000 1.181 260 A CA 2.510 54.543 52.037 -0.007 0.000 0.627 260 A CB -1.301 17.694 19.000 -0.009 0.000 0.818 260 A HN 0.541 nan 8.150 nan 0.000 0.445 261 T N 0.558 115.117 114.554 0.009 0.000 2.708 261 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 261 T C 1.816 176.529 174.700 0.021 0.000 1.037 261 T CA 1.502 63.607 62.100 0.007 0.000 1.146 261 T CB -0.434 68.447 68.868 0.022 0.000 0.865 261 T HN 0.385 nan 8.240 nan 0.000 0.435 262 L N 0.853 122.119 121.223 0.073 0.000 2.079 262 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 262 L C 2.660 179.581 176.870 0.084 0.000 1.081 262 L CA 0.920 55.846 54.840 0.143 0.000 0.752 262 L CB -0.796 41.431 42.059 0.280 0.000 0.896 262 L HN 0.159 nan 8.230 nan 0.000 0.433 263 V N -0.874 119.005 119.914 -0.058 0.000 2.427 263 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 263 V C 2.353 178.302 176.094 -0.242 0.000 1.051 263 V CA 1.356 63.477 62.300 -0.298 0.000 1.048 263 V CB -0.188 31.411 31.823 -0.374 0.000 0.666 263 V HN 0.206 nan 8.190 nan 0.000 0.456 264 V N 0.468 120.287 119.914 -0.158 0.000 2.323 264 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 264 V C 2.071 178.118 176.094 -0.078 0.000 1.041 264 V CA 2.222 64.441 62.300 -0.135 0.000 1.025 264 V CB -0.920 30.844 31.823 -0.099 0.000 0.656 264 V HN 0.597 nan 8.190 nan 0.000 0.451 265 N N 0.751 119.431 118.700 -0.034 0.000 2.058 265 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 265 N C 1.869 177.383 175.510 0.007 0.000 1.037 265 N CA 1.879 54.926 53.050 -0.005 0.000 0.848 265 N CB -0.281 38.218 38.487 0.020 0.000 1.021 265 N HN 0.635 nan 8.380 nan 0.000 0.422 266 T N -1.117 113.455 114.554 0.029 0.000 3.051 266 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 266 T C 1.623 176.330 174.700 0.011 0.000 1.127 266 T CA 0.610 62.743 62.100 0.055 0.000 1.107 266 T CB -0.038 68.917 68.868 0.145 0.000 0.898 266 T HN 0.052 nan 8.240 nan 0.000 0.517 267 M N 0.772 120.347 119.600 -0.042 0.000 2.447 267 M HA 0.300 4.780 4.480 -0.000 0.000 0.264 267 M C 1.705 177.981 176.300 -0.040 0.000 1.095 267 M CA 0.923 56.183 55.300 -0.067 0.000 1.125 267 M CB 0.016 32.531 32.600 -0.142 0.000 1.389 267 M HN 0.061 nan 8.290 nan 0.000 0.459 268 R N -0.896 119.588 120.500 -0.028 0.000 2.552 268 R HA 0.394 4.734 4.340 -0.000 0.000 0.314 268 R C 1.007 177.305 176.300 -0.003 0.000 1.041 268 R CA 0.478 56.567 56.100 -0.018 0.000 1.076 268 R CB -0.075 30.212 30.300 -0.021 0.000 1.290 268 R HN 0.505 nan 8.270 nan 0.000 0.563 269 G N 1.668 110.471 108.800 0.006 0.000 2.196 269 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.268 269 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.268 269 G C 0.375 175.287 174.900 0.021 0.000 0.975 269 G CA 0.076 45.185 45.100 0.015 0.000 0.648 269 G HN 0.375 nan 8.290 nan 0.000 0.538 270 I N 1.700 122.281 120.570 0.018 0.000 2.472 270 I HA 0.334 4.504 4.170 -0.000 0.000 0.305 270 I C 0.776 176.914 176.117 0.036 0.000 1.196 270 I CA -0.173 61.140 61.300 0.022 0.000 1.613 270 I CB -0.225 37.783 38.000 0.014 0.000 1.501 270 I HN 0.142 nan 8.210 nan 0.000 0.754 271 V N 4.149 124.088 119.914 0.042 0.000 3.493 271 V HA -0.223 3.897 4.120 -0.000 0.000 0.498 271 V C -0.035 176.101 176.094 0.070 0.000 0.682 271 V CA 0.190 62.524 62.300 0.056 0.000 2.046 271 V CB -0.945 30.912 31.823 0.057 0.000 2.479 271 V HN 0.718 nan 8.190 nan 0.000 0.507 272 K N 4.268 124.712 120.400 0.073 0.000 2.284 272 K HA 0.695 5.015 4.320 -0.000 0.000 0.287 272 K C -0.468 176.189 176.600 0.095 0.000 1.081 272 K CA -0.181 56.157 56.287 0.087 0.000 0.910 272 K CB 1.477 34.017 32.500 0.068 0.000 1.088 272 K HN 0.560 nan 8.250 nan 0.000 0.478 273 V N 1.525 121.517 119.914 0.129 0.000 2.760 273 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 273 V C -0.828 175.297 176.094 0.050 0.000 1.077 273 V CA -1.113 61.243 62.300 0.094 0.000 0.910 273 V CB 2.024 33.909 31.823 0.102 0.000 1.008 273 V HN 0.755 nan 8.190 nan 0.000 0.424 274 A N 2.976 125.683 122.820 -0.188 0.000 2.414 274 A HA 1.019 5.339 4.320 -0.000 0.000 0.306 274 A C -0.481 176.762 177.584 -0.568 0.000 1.054 274 A CA -0.270 51.335 52.037 -0.720 0.000 0.724 274 A CB 1.900 20.649 19.000 -0.418 0.000 1.267 274 A HN 1.566 nan 8.150 nan 0.000 0.418 275 A N 0.852 123.192 122.820 -0.800 0.000 2.386 275 A HA 0.839 5.159 4.320 -0.000 0.000 0.311 275 A C -0.445 177.050 177.584 -0.149 0.000 1.068 275 A CA -0.126 51.737 52.037 -0.289 0.000 0.743 275 A CB 1.325 20.252 19.000 -0.121 0.000 1.258 275 A HN 2.302 nan 8.150 nan 0.000 0.429 276 V N -0.574 119.327 119.914 -0.021 0.000 2.971 276 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 276 V C -0.514 175.643 176.094 0.105 0.000 1.130 276 V CA -1.214 61.115 62.300 0.049 0.000 0.964 276 V CB 1.457 33.312 31.823 0.053 0.000 1.029 276 V HN 0.887 nan 8.190 nan 0.000 0.427 277 K N 2.106 122.574 120.400 0.114 0.000 2.276 277 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 277 K C 0.450 177.146 176.600 0.160 0.000 1.001 277 K CA 0.372 56.728 56.287 0.116 0.000 0.927 277 K CB 0.971 33.530 32.500 0.100 0.000 0.969 277 K HN 1.136 nan 8.250 nan 0.000 0.490 278 A N 3.641 126.512 122.820 0.085 0.000 2.388 278 A HA 0.259 4.579 4.320 -0.000 0.000 0.257 278 A C -2.066 175.535 177.584 0.028 0.000 1.095 278 A CA -1.346 50.694 52.037 0.004 0.000 0.791 278 A CB -0.237 18.744 19.000 -0.031 0.000 1.029 278 A HN 0.466 nan 8.150 nan 0.000 0.489 279 P HA 0.317 nan 4.420 nan 0.000 0.269 279 P C 0.714 178.041 177.300 0.046 0.000 1.209 279 P CA 1.490 64.609 63.100 0.031 0.000 0.776 279 P CB 0.454 32.083 31.700 -0.118 0.000 0.876 280 G N 1.903 110.781 108.800 0.129 0.000 2.752 280 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.234 280 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.234 280 G C -0.789 174.281 174.900 0.283 0.000 1.367 280 G CA 0.058 45.276 45.100 0.196 0.000 0.879 280 G HN 0.771 nan 8.290 nan 0.000 0.563 281 F N -2.413 117.549 119.950 0.020 0.000 2.662 281 F HA 0.827 5.354 4.527 -0.000 0.000 0.312 281 F C 0.959 176.771 175.800 0.021 0.000 1.113 281 F CA 0.206 58.218 58.000 0.021 0.000 0.951 281 F CB 0.965 39.983 39.000 0.029 0.000 1.344 281 F HN 2.492 nan 8.300 nan 0.000 0.462 282 G N 1.427 110.156 108.800 -0.118 0.000 2.550 282 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.277 282 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.277 282 G C 0.309 175.105 174.900 -0.174 0.000 1.190 282 G CA 0.589 45.561 45.100 -0.212 0.000 0.971 282 G HN 0.855 nan 8.290 nan 0.000 0.559 283 D N 1.120 121.403 120.400 -0.195 0.000 2.077 283 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 283 D C 2.523 178.744 176.300 -0.132 0.000 0.986 283 D CA 1.711 55.633 54.000 -0.129 0.000 0.829 283 D CB -0.404 40.333 40.800 -0.106 0.000 0.983 283 D HN 0.730 nan 8.370 nan 0.000 0.453 284 R N 1.511 121.908 120.500 -0.171 0.000 2.185 284 R HA -0.168 4.172 4.340 -0.000 0.000 0.247 284 R C 2.200 178.431 176.300 -0.115 0.000 1.159 284 R CA 1.335 57.350 56.100 -0.141 0.000 0.988 284 R CB -0.509 29.694 30.300 -0.162 0.000 0.871 284 R HN 0.116 nan 8.270 nan 0.000 0.458 285 R N 1.570 122.001 120.500 -0.116 0.000 2.080 285 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 285 R C 1.748 178.005 176.300 -0.072 0.000 1.137 285 R CA 2.232 58.290 56.100 -0.070 0.000 0.943 285 R CB -0.125 30.155 30.300 -0.033 0.000 0.846 285 R HN 0.334 nan 8.270 nan 0.000 0.431 286 K N 0.032 120.393 120.400 -0.065 0.000 2.032 286 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 286 K C 2.191 178.752 176.600 -0.064 0.000 1.048 286 K CA 1.526 57.779 56.287 -0.057 0.000 0.927 286 K CB -0.247 32.225 32.500 -0.047 0.000 0.712 286 K HN 0.275 nan 8.250 nan 0.000 0.441 287 A N 1.327 124.106 122.820 -0.069 0.000 1.940 287 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 287 A C 2.142 179.681 177.584 -0.076 0.000 1.176 287 A CA 1.627 53.624 52.037 -0.067 0.000 0.631 287 A CB -0.470 18.489 19.000 -0.069 0.000 0.814 287 A HN 0.205 nan 8.150 nan 0.000 0.446 288 M N -1.142 118.404 119.600 -0.091 0.000 2.236 288 M HA 0.049 4.529 4.480 -0.000 0.000 0.266 288 M C 2.177 178.392 176.300 -0.142 0.000 1.070 288 M CA 0.986 56.218 55.300 -0.113 0.000 1.137 288 M CB -0.306 32.221 32.600 -0.123 0.000 1.378 288 M HN 0.438 nan 8.290 nan 0.000 0.426 289 L N 0.360 121.503 121.223 -0.132 0.000 2.187 289 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 289 L C 2.511 179.320 176.870 -0.101 0.000 1.100 289 L CA 1.356 56.115 54.840 -0.136 0.000 0.765 289 L CB -0.170 41.832 42.059 -0.096 0.000 0.904 289 L HN 0.338 nan 8.230 nan 0.000 0.437 290 Q N -0.074 119.678 119.800 -0.080 0.000 2.137 290 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 290 Q C 1.710 177.676 176.000 -0.057 0.000 0.960 290 Q CA 1.659 57.427 55.803 -0.058 0.000 0.847 290 Q CB -0.089 28.620 28.738 -0.048 0.000 0.915 290 Q HN 0.435 nan 8.270 nan 0.000 0.448 291 D N -0.027 120.332 120.400 -0.068 0.000 2.182 291 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 291 D C 1.774 178.040 176.300 -0.056 0.000 0.986 291 D CA 1.265 55.230 54.000 -0.058 0.000 0.847 291 D CB 0.003 40.764 40.800 -0.064 0.000 0.942 291 D HN 0.397 nan 8.370 nan 0.000 0.467 292 I N 1.163 121.682 120.570 -0.084 0.000 2.252 292 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 292 I C 2.609 178.706 176.117 -0.035 0.000 1.102 292 I CA 0.720 61.976 61.300 -0.073 0.000 1.385 292 I CB -0.230 37.689 38.000 -0.135 0.000 1.064 292 I HN -0.094 nan 8.210 nan 0.000 0.414 293 A N 0.720 123.518 122.820 -0.037 0.000 1.877 293 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 293 A C 2.381 179.960 177.584 -0.008 0.000 1.186 293 A CA 2.479 54.506 52.037 -0.017 0.000 0.620 293 A CB -1.163 17.825 19.000 -0.021 0.000 0.822 293 A HN 0.369 nan 8.150 nan 0.000 0.443 294 T N 0.262 114.807 114.554 -0.015 0.000 2.803 294 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 294 T C 1.757 176.456 174.700 -0.003 0.000 1.052 294 T CA 1.271 63.365 62.100 -0.010 0.000 1.136 294 T CB -0.200 68.659 68.868 -0.015 0.000 0.864 294 T HN 0.286 nan 8.240 nan 0.000 0.467 295 L N 1.770 122.991 121.223 -0.003 0.000 2.127 295 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 295 L C 2.353 179.231 176.870 0.013 0.000 1.080 295 L CA 2.027 56.870 54.840 0.005 0.000 0.768 295 L CB -1.221 40.843 42.059 0.007 0.000 0.924 295 L HN 0.402 nan 8.230 nan 0.000 0.444 296 T N -3.785 110.779 114.554 0.016 0.000 3.086 296 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 296 T C 1.260 175.979 174.700 0.032 0.000 1.074 296 T CA 0.376 62.492 62.100 0.027 0.000 0.988 296 T CB -0.147 68.743 68.868 0.036 0.000 0.988 296 T HN 0.521 nan 8.240 nan 0.000 0.530 297 G N 0.594 109.407 108.800 0.022 0.000 2.246 297 G HA2 0.003 3.963 3.960 -0.000 0.000 0.273 297 G HA3 0.003 3.963 3.960 -0.000 0.000 0.273 297 G C 0.365 175.284 174.900 0.031 0.000 1.055 297 G CA -0.119 44.996 45.100 0.024 0.000 0.851 297 G HN 1.016 nan 8.290 nan 0.000 0.500 298 G N -1.700 107.116 108.800 0.026 0.000 2.642 298 G HA2 0.789 4.749 3.960 -0.000 0.000 0.291 298 G HA3 0.789 4.749 3.960 -0.000 0.000 0.291 298 G C -0.426 174.480 174.900 0.009 0.000 1.345 298 G CA 0.191 45.307 45.100 0.026 0.000 1.043 298 G HN 0.735 nan 8.290 nan 0.000 0.528 299 T N 0.193 114.749 114.554 0.004 0.000 2.949 299 T HA 0.375 4.725 4.350 -0.000 0.000 0.300 299 T C -0.199 174.495 174.700 -0.009 0.000 0.988 299 T CA -0.293 61.804 62.100 -0.005 0.000 0.993 299 T CB 1.587 70.451 68.868 -0.007 0.000 0.984 299 T HN 0.374 nan 8.240 nan 0.000 0.442 300 V N 4.764 124.670 119.914 -0.014 0.000 2.540 300 V HA 0.147 4.267 4.120 -0.000 0.000 0.297 300 V C 0.528 176.614 176.094 -0.014 0.000 1.024 300 V CA 0.111 62.401 62.300 -0.017 0.000 1.105 300 V CB -0.028 31.781 31.823 -0.023 0.000 0.938 300 V HN 0.783 nan 8.190 nan 0.000 0.482 301 I N 5.570 126.133 120.570 -0.011 0.000 2.317 301 I HA 0.211 4.380 4.170 -0.000 0.000 0.286 301 I C 0.555 176.668 176.117 -0.008 0.000 1.119 301 I CA 0.106 61.401 61.300 -0.009 0.000 1.228 301 I CB 0.413 38.408 38.000 -0.008 0.000 1.476 301 I HN 0.727 nan 8.210 nan 0.000 0.514 302 S N 2.477 118.171 115.700 -0.009 0.000 2.565 302 S HA 0.365 4.835 4.470 -0.000 0.000 0.290 302 S C 0.647 175.244 174.600 -0.005 0.000 1.150 302 S CA -0.806 57.390 58.200 -0.008 0.000 1.058 302 S CB 2.012 65.206 63.200 -0.011 0.000 1.032 302 S HN 0.519 nan 8.310 nan 0.000 0.510 303 E N 0.980 121.179 120.200 -0.003 0.000 2.427 303 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 303 E C 1.278 177.876 176.600 -0.003 0.000 1.028 303 E CA 0.534 56.933 56.400 -0.002 0.000 0.864 303 E CB -0.038 29.663 29.700 0.001 0.000 0.813 303 E HN 0.777 nan 8.360 nan 0.000 0.514 304 E N 0.554 120.752 120.200 -0.004 0.000 2.153 304 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 304 E C 1.333 177.929 176.600 -0.006 0.000 0.988 304 E CA 0.760 57.157 56.400 -0.005 0.000 0.811 304 E CB 0.058 29.754 29.700 -0.007 0.000 0.746 304 E HN 0.326 nan 8.360 nan 0.000 0.466 305 I N 0.120 120.686 120.570 -0.007 0.000 3.884 305 I HA 0.163 4.333 4.170 -0.000 0.000 0.330 305 I C 0.743 176.857 176.117 -0.006 0.000 1.451 305 I CA -0.185 61.111 61.300 -0.007 0.000 1.165 305 I CB 0.239 38.234 38.000 -0.008 0.000 1.097 305 I HN 0.056 nan 8.210 nan 0.000 0.404 306 G N 2.181 110.978 108.800 -0.005 0.000 2.323 306 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 306 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 306 G C 0.053 174.951 174.900 -0.005 0.000 1.040 306 G CA 0.170 45.268 45.100 -0.004 0.000 0.942 306 G HN 0.378 nan 8.290 nan 0.000 0.506 307 M N -0.298 119.299 119.600 -0.005 0.000 2.363 307 M HA 0.515 4.995 4.480 -0.000 0.000 0.343 307 M C 0.284 176.581 176.300 -0.005 0.000 1.165 307 M CA -0.323 54.973 55.300 -0.006 0.000 1.046 307 M CB 1.606 34.201 32.600 -0.008 0.000 1.648 307 M HN 0.239 nan 8.290 nan 0.000 0.452 308 E N 1.686 121.883 120.200 -0.006 0.000 2.227 308 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 308 E C 0.163 176.759 176.600 -0.007 0.000 0.907 308 E CA -0.546 55.851 56.400 -0.005 0.000 0.786 308 E CB 2.300 31.997 29.700 -0.005 0.000 1.191 308 E HN 0.660 nan 8.360 nan 0.000 0.411 309 L N 1.462 122.682 121.223 -0.005 0.000 2.217 309 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 309 L C 1.610 178.474 176.870 -0.010 0.000 1.107 309 L CA 0.974 55.810 54.840 -0.007 0.000 0.783 309 L CB -0.200 41.858 42.059 -0.001 0.000 0.919 309 L HN 0.526 nan 8.230 nan 0.000 0.442 310 E N 0.690 120.885 120.200 -0.008 0.000 2.072 310 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 310 E C 0.973 177.564 176.600 -0.015 0.000 0.985 310 E CA 1.047 57.441 56.400 -0.010 0.000 0.801 310 E CB -0.050 29.646 29.700 -0.007 0.000 0.750 310 E HN 0.293 nan 8.360 nan 0.000 0.452 311 K N 0.565 120.956 120.400 -0.014 0.000 3.173 311 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 311 K C -0.760 175.827 176.600 -0.022 0.000 1.235 311 K CA -0.195 56.082 56.287 -0.017 0.000 1.250 311 K CB 0.665 33.157 32.500 -0.013 0.000 1.382 311 K HN -0.020 nan 8.250 nan 0.000 0.421 312 A N 1.183 123.986 122.820 -0.028 0.000 2.335 312 A HA 0.413 4.733 4.320 -0.000 0.000 0.304 312 A C 0.058 177.609 177.584 -0.055 0.000 1.118 312 A CA -0.685 51.330 52.037 -0.037 0.000 0.757 312 A CB 0.807 19.788 19.000 -0.033 0.000 1.188 312 A HN 0.289 nan 8.150 nan 0.000 0.460 313 T N -0.051 114.465 114.554 -0.063 0.000 2.936 313 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 313 T C 1.067 175.685 174.700 -0.137 0.000 1.003 313 T CA -0.759 61.287 62.100 -0.089 0.000 1.005 313 T CB 0.563 69.389 68.868 -0.069 0.000 1.097 313 T HN 0.381 nan 8.240 nan 0.000 0.532 314 L N -0.013 121.087 121.223 -0.205 0.000 2.447 314 L HA -0.041 4.299 4.340 -0.000 0.000 0.225 314 L C 2.692 179.433 176.870 -0.215 0.000 1.148 314 L CA 1.323 55.947 54.840 -0.360 0.000 0.808 314 L CB -0.576 41.204 42.059 -0.466 0.000 0.928 314 L HN 0.860 nan 8.230 nan 0.000 0.448 315 E N 0.076 120.211 120.200 -0.109 0.000 2.230 315 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 315 E C 1.322 177.906 176.600 -0.027 0.000 0.987 315 E CA 0.601 56.974 56.400 -0.044 0.000 0.841 315 E CB 0.293 29.975 29.700 -0.030 0.000 0.783 315 E HN 0.475 nan 8.360 nan 0.000 0.481 316 D N 0.277 120.651 120.400 -0.043 0.000 2.194 316 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 316 D C 0.311 176.606 176.300 -0.008 0.000 0.964 316 D CA 0.290 54.276 54.000 -0.024 0.000 0.846 316 D CB 0.142 40.924 40.800 -0.030 0.000 0.962 316 D HN 0.131 nan 8.370 nan 0.000 0.490 317 L N 1.180 122.389 121.223 -0.022 0.000 2.485 317 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 317 L C 1.475 178.409 176.870 0.107 0.000 1.207 317 L CA 0.323 55.182 54.840 0.032 0.000 0.855 317 L CB 0.408 42.463 42.059 -0.007 0.000 1.114 317 L HN -0.143 nan 8.230 nan 0.000 0.485 318 G N 1.446 110.314 108.800 0.114 0.000 2.543 318 G HA2 0.539 4.499 3.960 -0.000 0.000 0.290 318 G HA3 0.539 4.499 3.960 -0.000 0.000 0.290 318 G C -0.983 174.011 174.900 0.156 0.000 1.310 318 G CA -0.224 44.941 45.100 0.107 0.000 1.025 318 G HN 0.588 nan 8.290 nan 0.000 0.502 319 Q N -2.190 117.664 119.800 0.089 0.000 2.479 319 Q HA 0.543 4.883 4.340 -0.000 0.000 0.276 319 Q C -1.536 174.463 176.000 -0.000 0.000 0.989 319 Q CA -0.728 55.096 55.803 0.035 0.000 0.864 319 Q CB 2.004 30.755 28.738 0.023 0.000 1.444 319 Q HN 1.090 nan 8.270 nan 0.000 0.388 320 A N 1.870 124.669 122.820 -0.034 0.000 2.606 320 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 320 A C -0.604 176.951 177.584 -0.049 0.000 1.082 320 A CA -0.603 51.419 52.037 -0.025 0.000 0.685 320 A CB 1.615 20.615 19.000 -0.000 0.000 1.284 320 A HN 0.800 nan 8.150 nan 0.000 0.408 321 K N -0.430 119.948 120.400 -0.036 0.000 2.211 321 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 321 K C 0.732 177.310 176.600 -0.036 0.000 1.050 321 K CA 1.414 57.677 56.287 -0.040 0.000 0.945 321 K CB 0.120 32.605 32.500 -0.027 0.000 0.732 321 K HN 0.551 nan 8.250 nan 0.000 0.451 322 R N -0.140 120.345 120.500 -0.024 0.000 2.644 322 R HA 0.179 4.519 4.340 -0.000 0.000 0.257 322 R C -2.053 174.242 176.300 -0.008 0.000 1.082 322 R CA -0.582 55.507 56.100 -0.018 0.000 0.927 322 R CB 1.712 32.004 30.300 -0.014 0.000 1.258 322 R HN -0.057 nan 8.270 nan 0.000 0.459 323 V N 0.456 120.366 119.914 -0.007 0.000 2.760 323 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 323 V C -1.225 174.864 176.094 -0.008 0.000 1.077 323 V CA -0.704 61.594 62.300 -0.004 0.000 0.910 323 V CB 2.031 33.857 31.823 0.005 0.000 1.008 323 V HN 0.433 nan 8.190 nan 0.000 0.424 324 V N 5.736 125.639 119.914 -0.019 0.000 2.588 324 V HA 0.653 4.772 4.120 -0.000 0.000 0.304 324 V C -0.262 175.808 176.094 -0.040 0.000 1.042 324 V CA -0.418 61.874 62.300 -0.014 0.000 0.877 324 V CB 1.737 33.554 31.823 -0.010 0.000 0.996 324 V HN 1.055 nan 8.190 nan 0.000 0.425 325 I N 1.167 121.734 120.570 -0.005 0.000 2.499 325 I HA 0.680 4.850 4.170 -0.000 0.000 0.288 325 I C -0.409 175.738 176.117 0.049 0.000 1.048 325 I CA -0.533 60.750 61.300 -0.027 0.000 1.062 325 I CB 1.987 39.978 38.000 -0.016 0.000 1.238 325 I HN 0.426 nan 8.210 nan 0.000 0.426 326 N N 4.790 123.451 118.700 -0.066 0.000 2.531 326 N HA 0.203 4.943 4.740 -0.000 0.000 0.301 326 N C 0.686 175.938 175.510 -0.430 0.000 1.310 326 N CA -0.639 52.371 53.050 -0.065 0.000 0.949 326 N CB 0.667 39.111 38.487 -0.073 0.000 1.111 326 N HN 0.684 nan 8.380 nan 0.000 0.565 327 K N 0.132 120.293 120.400 -0.398 0.000 2.209 327 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 327 K C -0.606 175.663 176.600 -0.552 0.000 1.048 327 K CA 1.665 57.543 56.287 -0.683 0.000 0.940 327 K CB -0.023 32.363 32.500 -0.190 0.000 0.729 327 K HN 0.613 nan 8.250 nan 0.000 0.451 328 D N -1.210 118.986 120.400 -0.339 0.000 3.279 328 D HA 0.117 4.756 4.640 -0.000 0.000 0.336 328 D C -1.118 175.065 176.300 -0.195 0.000 1.512 328 D CA -0.507 53.352 54.000 -0.235 0.000 0.754 328 D CB 0.683 41.396 40.800 -0.145 0.000 1.278 328 D HN -0.154 nan 8.370 nan 0.000 0.553 329 T N -0.204 114.206 114.554 -0.240 0.000 3.435 329 T HA 0.485 4.835 4.350 -0.000 0.000 0.344 329 T C -1.166 173.337 174.700 -0.328 0.000 1.211 329 T CA -0.452 61.496 62.100 -0.253 0.000 1.104 329 T CB 1.985 70.754 68.868 -0.166 0.000 1.196 329 T HN -0.044 nan 8.240 nan 0.000 0.471 330 T N 2.412 116.626 114.554 -0.567 0.000 2.792 330 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 330 T C -0.404 173.986 174.700 -0.517 0.000 0.990 330 T CA -0.481 61.242 62.100 -0.630 0.000 0.960 330 T CB 1.563 69.793 68.868 -1.063 0.000 0.939 330 T HN 0.567 nan 8.240 nan 0.000 0.439 331 T N 4.134 118.551 114.554 -0.228 0.000 2.847 331 T HA 0.583 4.933 4.350 -0.000 0.000 0.291 331 T C -0.481 174.206 174.700 -0.021 0.000 0.998 331 T CA -0.644 61.398 62.100 -0.096 0.000 0.967 331 T CB 0.012 68.841 68.868 -0.066 0.000 0.954 331 T HN 0.477 nan 8.240 nan 0.000 0.441 332 I N 6.702 127.298 120.570 0.044 0.000 2.304 332 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 332 I C -0.017 176.121 176.117 0.035 0.000 1.018 332 I CA -0.635 60.700 61.300 0.057 0.000 1.260 332 I CB 1.012 39.076 38.000 0.107 0.000 1.390 332 I HN 0.530 nan 8.210 nan 0.000 0.475 333 I N 5.842 126.423 120.570 0.017 0.000 2.321 333 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 333 I C -0.242 175.879 176.117 0.006 0.000 0.998 333 I CA -0.404 60.902 61.300 0.010 0.000 1.227 333 I CB 0.974 38.975 38.000 0.002 0.000 1.368 333 I HN 0.615 nan 8.210 nan 0.000 0.466 334 D N 4.855 125.259 120.400 0.007 0.000 3.908 334 D HA -0.112 4.528 4.640 -0.000 0.000 0.237 334 D C 0.059 176.361 176.300 0.003 0.000 1.091 334 D CA 0.949 54.951 54.000 0.003 0.000 1.147 334 D CB -0.074 40.725 40.800 -0.002 0.000 0.857 334 D HN 0.822 nan 8.370 nan 0.000 0.410 335 G N 1.275 110.080 108.800 0.009 0.000 2.476 335 G HA2 0.440 4.400 3.960 -0.000 0.000 0.286 335 G HA3 0.440 4.400 3.960 -0.000 0.000 0.286 335 G C 1.332 176.236 174.900 0.008 0.000 1.177 335 G CA -0.392 44.715 45.100 0.011 0.000 0.870 335 G HN 0.397 nan 8.290 nan 0.000 0.528 336 V N 1.792 121.712 119.914 0.010 0.000 2.515 336 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 336 V C 2.276 178.378 176.094 0.014 0.000 1.058 336 V CA 1.197 63.504 62.300 0.012 0.000 1.064 336 V CB -1.261 30.574 31.823 0.021 0.000 0.675 336 V HN 0.890 nan 8.190 nan 0.000 0.461 337 G N 1.063 109.872 108.800 0.015 0.000 2.351 337 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.231 337 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.231 337 G C -0.110 174.795 174.900 0.008 0.000 1.163 337 G CA -0.056 45.051 45.100 0.011 0.000 0.861 337 G HN 0.582 nan 8.290 nan 0.000 0.500 338 E N 1.725 121.929 120.200 0.007 0.000 2.283 338 E HA 0.088 4.438 4.350 -0.000 0.000 0.278 338 E C 0.917 177.518 176.600 0.003 0.000 1.027 338 E CA -0.315 56.089 56.400 0.005 0.000 0.843 338 E CB 1.494 31.197 29.700 0.005 0.000 1.062 338 E HN 0.690 nan 8.360 nan 0.000 0.401 339 E N 1.860 122.061 120.200 0.002 0.000 2.284 339 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 339 E C 1.689 178.289 176.600 -0.000 0.000 1.008 339 E CA 1.129 57.530 56.400 0.001 0.000 0.829 339 E CB -0.085 29.616 29.700 0.001 0.000 0.744 339 E HN 0.588 nan 8.360 nan 0.000 0.491 340 A N 1.648 124.468 122.820 0.000 0.000 1.841 340 A HA -0.078 4.242 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 1.659 53.695 52.037 -0.001 0.000 0.611 340 A CB -0.722 18.278 19.000 -0.000 0.000 0.835 340 A HN 0.303 nan 8.150 nan 0.000 0.443 341 A N -0.077 122.742 122.820 -0.002 0.000 1.877 341 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 341 A C 2.157 179.738 177.584 -0.005 0.000 1.186 341 A CA 1.549 53.584 52.037 -0.003 0.000 0.620 341 A CB -0.699 18.299 19.000 -0.002 0.000 0.822 341 A HN 0.498 nan 8.150 nan 0.000 0.443 342 I N -0.883 119.685 120.570 -0.003 0.000 2.099 342 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 342 I C 2.786 178.900 176.117 -0.006 0.000 1.066 342 I CA 1.991 63.289 61.300 -0.004 0.000 1.324 342 I CB -0.450 37.549 38.000 -0.002 0.000 1.037 342 I HN 0.376 nan 8.210 nan 0.000 0.401 343 Q N 1.343 121.140 119.800 -0.004 0.000 2.234 343 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 343 Q C 1.972 177.968 176.000 -0.006 0.000 0.980 343 Q CA 2.007 57.807 55.803 -0.005 0.000 0.869 343 Q CB -0.678 28.058 28.738 -0.004 0.000 0.912 343 Q HN 0.524 nan 8.270 nan 0.000 0.436 344 G N -0.225 108.572 108.800 -0.006 0.000 2.394 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 344 G C 1.547 176.441 174.900 -0.010 0.000 1.165 344 G CA 0.686 45.782 45.100 -0.008 0.000 0.784 344 G HN 0.354 nan 8.290 nan 0.000 0.535 345 R N 0.408 120.901 120.500 -0.011 0.000 2.105 345 R HA -0.035 4.305 4.340 -0.000 0.000 0.239 345 R C 2.514 178.804 176.300 -0.016 0.000 1.135 345 R CA 1.532 57.623 56.100 -0.015 0.000 0.967 345 R CB -0.873 29.418 30.300 -0.016 0.000 0.861 345 R HN 0.223 nan 8.270 nan 0.000 0.442 346 V N 0.706 120.612 119.914 -0.013 0.000 2.343 346 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 346 V C 2.381 178.467 176.094 -0.013 0.000 1.051 346 V CA 1.945 64.237 62.300 -0.013 0.000 1.036 346 V CB -1.032 30.785 31.823 -0.010 0.000 0.654 346 V HN 0.551 nan 8.190 nan 0.000 0.451 347 A N -0.669 122.145 122.820 -0.011 0.000 1.908 347 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 347 A C 2.175 179.752 177.584 -0.013 0.000 1.181 347 A CA 2.071 54.101 52.037 -0.011 0.000 0.627 347 A CB -0.494 18.501 19.000 -0.009 0.000 0.818 347 A HN 0.648 nan 8.150 nan 0.000 0.445 348 Q N -0.369 119.422 119.800 -0.014 0.000 1.985 348 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 348 Q C 2.078 178.066 176.000 -0.019 0.000 0.996 348 Q CA 1.855 57.648 55.803 -0.016 0.000 0.851 348 Q CB -0.460 28.268 28.738 -0.018 0.000 0.921 348 Q HN 0.738 nan 8.270 nan 0.000 0.418 349 I N 0.361 120.918 120.570 -0.022 0.000 2.423 349 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 349 I C 2.546 178.649 176.117 -0.023 0.000 1.151 349 I CA 1.035 62.319 61.300 -0.026 0.000 1.421 349 I CB -0.309 37.674 38.000 -0.029 0.000 1.079 349 I HN 0.161 nan 8.210 nan 0.000 0.431 350 R N 0.825 121.314 120.500 -0.019 0.000 2.115 350 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 350 R C 2.264 178.555 176.300 -0.015 0.000 1.111 350 R CA 1.281 57.371 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 0.429 nan 8.270 nan 0.000 0.445 351 Q N -0.706 119.085 119.800 -0.015 0.000 2.212 351 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 351 Q C 1.968 177.959 176.000 -0.015 0.000 0.950 351 Q CA 0.711 56.506 55.803 -0.013 0.000 0.863 351 Q CB 0.241 28.972 28.738 -0.012 0.000 0.944 351 Q HN 0.387 nan 8.270 nan 0.000 0.465 352 Q N 0.612 120.401 119.800 -0.019 0.000 2.112 352 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 352 Q C 2.095 178.082 176.000 -0.022 0.000 0.987 352 Q CA 1.275 57.065 55.803 -0.022 0.000 0.858 352 Q CB -0.313 28.408 28.738 -0.029 0.000 0.905 352 Q HN 0.491 nan 8.270 nan 0.000 0.420 353 I N 1.078 121.635 120.570 -0.022 0.000 2.361 353 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 353 I C 2.156 178.265 176.117 -0.014 0.000 1.133 353 I CA 0.874 62.161 61.300 -0.021 0.000 1.413 353 I CB -0.289 37.699 38.000 -0.020 0.000 1.073 353 I HN 0.141 nan 8.210 nan 0.000 0.424 354 E N 1.266 121.459 120.200 -0.012 0.000 2.047 354 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 354 E C 1.743 178.339 176.600 -0.007 0.000 0.987 354 E CA 1.211 57.606 56.400 -0.008 0.000 0.799 354 E CB -0.315 29.380 29.700 -0.008 0.000 0.752 354 E HN 0.610 nan 8.360 nan 0.000 0.449 355 E N 0.979 121.174 120.200 -0.008 0.000 2.511 355 E HA 0.155 4.504 4.350 -0.000 0.000 0.196 355 E C 0.272 176.869 176.600 -0.006 0.000 1.066 355 E CA -0.044 56.352 56.400 -0.007 0.000 0.871 355 E CB 0.169 29.864 29.700 -0.008 0.000 0.863 355 E HN 0.067 nan 8.360 nan 0.000 0.520 356 A N 1.730 124.546 122.820 -0.007 0.000 2.522 356 A HA 0.057 4.377 4.320 -0.000 0.000 0.256 356 A C 1.264 178.850 177.584 0.004 0.000 1.086 356 A CA 0.206 52.240 52.037 -0.004 0.000 0.763 356 A CB -0.075 18.920 19.000 -0.009 0.000 1.024 356 A HN 0.237 nan 8.150 nan 0.000 0.502 357 T N -0.582 113.978 114.554 0.009 0.000 3.069 357 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 357 T C 0.534 175.248 174.700 0.023 0.000 1.053 357 T CA 0.484 62.592 62.100 0.013 0.000 0.964 357 T CB -0.092 68.782 68.868 0.011 0.000 1.005 357 T HN 0.775 nan 8.240 nan 0.000 0.532 358 S N -0.186 115.533 115.700 0.032 0.000 2.547 358 S HA 0.358 4.828 4.470 -0.000 0.000 0.281 358 S C 0.073 174.710 174.600 0.060 0.000 1.118 358 S CA -0.652 57.580 58.200 0.054 0.000 0.947 358 S CB 1.595 64.844 63.200 0.082 0.000 1.053 358 S HN 0.099 nan 8.310 nan 0.000 0.482 359 D N 2.195 122.638 120.400 0.070 0.000 2.123 359 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 359 D C 1.301 177.657 176.300 0.093 0.000 0.992 359 D CA 1.488 55.528 54.000 0.067 0.000 0.833 359 D CB -0.212 40.628 40.800 0.068 0.000 0.954 359 D HN 0.714 nan 8.370 nan 0.000 0.455 360 Y N 2.231 122.532 120.300 0.003 0.000 2.070 360 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 360 Y C 1.642 177.542 175.900 -0.001 0.000 1.148 360 Y CA 1.977 60.080 58.100 0.005 0.000 1.125 360 Y CB -0.477 37.987 38.460 0.007 0.000 0.975 360 Y HN -0.119 nan 8.280 nan 0.000 0.492 361 D N -0.681 119.710 120.400 -0.015 0.000 2.178 361 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 361 D C 2.251 178.482 176.300 -0.115 0.000 0.980 361 D CA 1.399 55.334 54.000 -0.109 0.000 0.842 361 D CB -0.254 40.540 40.800 -0.009 0.000 0.948 361 D HN 0.299 nan 8.370 nan 0.000 0.472 362 R N 0.562 121.025 120.500 -0.061 0.000 2.066 362 R HA -0.121 4.218 4.340 -0.000 0.000 0.232 362 R C 1.777 178.034 176.300 -0.072 0.000 1.131 362 R CA 1.074 57.145 56.100 -0.048 0.000 0.955 362 R CB 0.124 30.415 30.300 -0.016 0.000 0.851 362 R HN 0.076 nan 8.270 nan 0.000 0.432 363 E N 0.924 121.073 120.200 -0.086 0.000 2.038 363 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 363 E C 1.891 178.410 176.600 -0.135 0.000 1.000 363 E CA 1.099 57.445 56.400 -0.090 0.000 0.803 363 E CB -0.176 29.480 29.700 -0.073 0.000 0.750 363 E HN 0.213 nan 8.360 nan 0.000 0.448 364 K N 0.778 121.032 120.400 -0.244 0.000 2.103 364 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 364 K C 2.423 178.938 176.600 -0.142 0.000 1.048 364 K CA 0.691 56.835 56.287 -0.238 0.000 0.930 364 K CB -0.569 31.705 32.500 -0.376 0.000 0.716 364 K HN 0.203 nan 8.250 nan 0.000 0.444 365 L N 0.930 122.080 121.223 -0.121 0.000 2.056 365 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 365 L C 2.545 179.380 176.870 -0.059 0.000 1.078 365 L CA 1.166 55.958 54.840 -0.081 0.000 0.749 365 L CB -0.421 41.598 42.059 -0.067 0.000 0.901 365 L HN 0.229 nan 8.230 nan 0.000 0.433 366 Q N -0.150 119.617 119.800 -0.055 0.000 2.226 366 Q HA -0.227 4.112 4.340 -0.000 0.000 0.204 366 Q C 1.996 177.976 176.000 -0.033 0.000 0.975 366 Q CA 1.309 57.090 55.803 -0.037 0.000 0.866 366 Q CB -0.101 28.619 28.738 -0.031 0.000 0.915 366 Q HN 0.558 nan 8.270 nan 0.000 0.440 367 E N 0.576 120.751 120.200 -0.043 0.000 2.077 367 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 367 E C 2.080 178.666 176.600 -0.024 0.000 0.989 367 E CA 0.682 57.064 56.400 -0.031 0.000 0.800 367 E CB 0.041 29.718 29.700 -0.038 0.000 0.746 367 E HN 0.272 nan 8.360 nan 0.000 0.452 368 R N 0.484 120.963 120.500 -0.036 0.000 2.066 368 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 368 R C 2.740 179.026 176.300 -0.023 0.000 1.131 368 R CA 1.575 57.656 56.100 -0.032 0.000 0.955 368 R CB -0.677 29.595 30.300 -0.046 0.000 0.851 368 R HN 0.202 nan 8.270 nan 0.000 0.432 369 V N -1.102 118.798 119.914 -0.024 0.000 2.332 369 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 369 V C 2.366 178.453 176.094 -0.011 0.000 1.055 369 V CA 1.851 64.140 62.300 -0.018 0.000 1.038 369 V CB -1.136 30.676 31.823 -0.018 0.000 0.651 369 V HN 0.258 nan 8.190 nan 0.000 0.450 370 A N 0.386 123.200 122.820 -0.010 0.000 1.902 370 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 370 A C 2.369 179.953 177.584 0.002 0.000 1.181 370 A CA 2.279 54.313 52.037 -0.004 0.000 0.623 370 A CB -0.607 18.390 19.000 -0.005 0.000 0.818 370 A HN 0.624 nan 8.150 nan 0.000 0.443 371 K N -1.258 119.144 120.400 0.004 0.000 2.025 371 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 371 K C 1.859 178.467 176.600 0.014 0.000 1.049 371 K CA 1.283 57.580 56.287 0.016 0.000 0.933 371 K CB -0.253 32.262 32.500 0.024 0.000 0.714 371 K HN 0.358 nan 8.250 nan 0.000 0.438 372 L N 0.143 121.368 121.223 0.003 0.000 2.179 372 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 372 L C 1.806 178.676 176.870 0.001 0.000 1.096 372 L CA 1.363 56.203 54.840 0.001 0.000 0.779 372 L CB -0.138 41.916 42.059 -0.009 0.000 0.922 372 L HN 0.069 nan 8.230 nan 0.000 0.443 373 A N -1.747 121.073 122.820 -0.001 0.000 2.220 373 A HA 0.333 4.653 4.320 -0.000 0.000 0.211 373 A C 2.121 179.706 177.584 0.001 0.000 1.176 373 A CA 0.541 52.578 52.037 -0.001 0.000 0.834 373 A CB -0.669 18.329 19.000 -0.004 0.000 0.868 373 A HN 0.405 nan 8.150 nan 0.000 0.488 374 G N -0.345 108.457 108.800 0.003 0.000 2.396 374 G HA2 0.373 4.333 3.960 -0.000 0.000 0.214 374 G HA3 0.373 4.333 3.960 -0.000 0.000 0.214 374 G C 1.155 176.058 174.900 0.005 0.000 1.166 374 G CA 0.729 45.832 45.100 0.004 0.000 0.793 374 G HN 1.626 nan 8.290 nan 0.000 0.533 375 G N -1.614 107.191 108.800 0.009 0.000 2.584 375 G HA2 0.029 3.989 3.960 -0.000 0.000 0.229 375 G HA3 0.029 3.989 3.960 -0.000 0.000 0.229 375 G C -0.698 174.209 174.900 0.010 0.000 1.320 375 G CA -0.191 44.915 45.100 0.009 0.000 0.891 375 G HN 1.128 nan 8.290 nan 0.000 0.573 376 V N 0.561 120.480 119.914 0.008 0.000 2.559 376 V HA 0.660 4.780 4.120 -0.000 0.000 0.289 376 V C 0.658 176.754 176.094 0.003 0.000 1.036 376 V CA -0.020 62.284 62.300 0.006 0.000 0.887 376 V CB 0.969 32.797 31.823 0.008 0.000 1.022 376 V HN 2.204 nan 8.190 nan 0.000 0.442 377 A N 4.674 127.495 122.820 0.002 0.000 2.477 377 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 377 A C -0.256 177.328 177.584 0.001 0.000 1.078 377 A CA -0.016 52.022 52.037 0.001 0.000 0.770 377 A CB 0.561 19.561 19.000 -0.000 0.000 1.011 377 A HN 0.822 nan 8.150 nan 0.000 0.494 378 V N 4.377 124.291 119.914 0.001 0.000 2.444 378 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 378 V C -0.239 175.856 176.094 0.001 0.000 1.022 378 V CA -0.169 62.131 62.300 0.001 0.000 0.850 378 V CB 1.397 33.220 31.823 -0.000 0.000 0.992 378 V HN 0.730 nan 8.190 nan 0.000 0.426 379 I N 5.048 125.619 120.570 0.002 0.000 2.312 379 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 379 I C 0.086 176.204 176.117 0.002 0.000 1.008 379 I CA -0.468 60.833 61.300 0.002 0.000 1.226 379 I CB 1.184 39.186 38.000 0.003 0.000 1.371 379 I HN 0.492 nan 8.210 nan 0.000 0.468 380 K N 6.031 126.431 120.400 0.001 0.000 2.281 380 K HA 0.422 4.742 4.320 -0.000 0.000 0.272 380 K C -0.616 175.984 176.600 0.001 0.000 1.048 380 K CA -0.642 55.645 56.287 0.001 0.000 0.898 380 K CB 1.789 34.289 32.500 -0.000 0.000 1.128 380 K HN 0.322 nan 8.250 nan 0.000 0.460 381 V N 2.836 122.750 119.914 0.001 0.000 2.763 381 V HA 0.002 4.122 4.120 -0.000 0.000 0.306 381 V C 1.481 177.576 176.094 0.000 0.000 1.059 381 V CA -0.049 62.251 62.300 0.001 0.000 1.138 381 V CB 0.706 32.529 31.823 0.002 0.000 0.940 381 V HN 0.958 nan 8.190 nan 0.000 0.489 382 G N 2.309 111.109 108.800 0.000 0.000 2.413 382 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 382 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 382 G C 0.305 175.204 174.900 -0.000 0.000 1.370 382 G CA 0.514 45.613 45.100 -0.000 0.000 1.110 382 G HN 1.258 nan 8.290 nan 0.000 0.596 383 A N -2.932 119.887 122.820 -0.001 0.000 2.588 383 A HA 0.829 5.149 4.320 -0.000 0.000 0.172 383 A C 0.614 178.198 177.584 -0.001 0.000 1.149 383 A CA 1.034 53.070 52.037 -0.001 0.000 1.987 383 A CB -0.488 18.511 19.000 -0.001 0.000 2.500 383 A HN 2.592 nan 8.150 nan 0.000 0.982 384 A N -0.485 122.335 122.820 -0.001 0.000 2.919 384 A HA 0.525 4.845 4.320 -0.000 0.000 0.280 384 A C 1.017 178.601 177.584 -0.001 0.000 1.379 384 A CA 1.301 53.337 52.037 -0.001 0.000 0.729 384 A CB -2.622 16.377 19.000 -0.001 0.000 1.084 384 A HN 3.465 nan 8.150 nan 0.000 0.420 385 T N -2.663 111.890 114.554 -0.001 0.000 0.546 385 T HA -0.057 4.293 4.350 -0.000 0.000 0.773 385 T C 0.268 174.967 174.700 -0.002 0.000 0.992 385 T CA 1.309 63.408 62.100 -0.002 0.000 4.074 385 T CB -1.132 67.736 68.868 -0.002 0.000 2.301 385 T HN 1.891 nan 8.240 nan 0.000 0.398 386 E N 1.254 121.454 120.200 -0.002 0.000 2.171 386 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 386 E C 1.995 178.594 176.600 -0.002 0.000 0.997 386 E CA 2.169 58.568 56.400 -0.002 0.000 0.810 386 E CB -0.123 29.576 29.700 -0.002 0.000 0.738 386 E HN 0.661 nan 8.360 nan 0.000 0.467 387 V N 1.304 121.217 119.914 -0.002 0.000 2.237 387 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 387 V C 2.167 178.260 176.094 -0.002 0.000 1.046 387 V CA 2.294 64.592 62.300 -0.002 0.000 1.007 387 V CB -0.657 31.165 31.823 -0.002 0.000 0.638 387 V HN 0.295 nan 8.190 nan 0.000 0.445 388 E N -0.315 119.884 120.200 -0.002 0.000 2.110 388 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 388 E C 2.191 178.790 176.600 -0.002 0.000 0.988 388 E CA 1.435 57.834 56.400 -0.002 0.000 0.804 388 E CB -0.265 29.433 29.700 -0.002 0.000 0.745 388 E HN 0.440 nan 8.360 nan 0.000 0.458 389 M N 1.193 120.793 119.600 -0.001 0.000 2.086 389 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 389 M C 1.644 177.944 176.300 -0.001 0.000 1.067 389 M CA 1.562 56.861 55.300 -0.001 0.000 1.116 389 M CB -0.159 32.440 32.600 -0.001 0.000 1.348 389 M HN -0.125 nan 8.290 nan 0.000 0.407 390 K N 0.313 120.713 120.400 -0.001 0.000 2.209 390 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 390 K C 1.868 178.467 176.600 -0.002 0.000 1.048 390 K CA 1.241 57.527 56.287 -0.001 0.000 0.940 390 K CB -0.479 32.020 32.500 -0.001 0.000 0.729 390 K HN 0.603 nan 8.250 nan 0.000 0.451 391 E N 1.375 121.574 120.200 -0.002 0.000 2.016 391 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 391 E C 2.064 178.662 176.600 -0.002 0.000 0.985 391 E CA 0.926 57.324 56.400 -0.003 0.000 0.802 391 E CB 0.076 29.774 29.700 -0.003 0.000 0.762 391 E HN 0.131 nan 8.360 nan 0.000 0.448 392 K N 1.073 121.473 120.400 -0.001 0.000 2.103 392 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 392 K C 2.261 178.862 176.600 0.001 0.000 1.048 392 K CA 1.608 57.895 56.287 -0.000 0.000 0.930 392 K CB -0.085 32.415 32.500 -0.000 0.000 0.716 392 K HN -0.040 nan 8.250 nan 0.000 0.444 393 K N 0.073 120.474 120.400 0.001 0.000 2.103 393 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 393 K C 1.923 178.525 176.600 0.003 0.000 1.048 393 K CA 1.261 57.550 56.287 0.003 0.000 0.930 393 K CB -0.168 32.333 32.500 0.002 0.000 0.716 393 K HN 0.237 nan 8.250 nan 0.000 0.444 394 A N 1.469 124.289 122.820 0.001 0.000 1.877 394 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 394 A C 2.098 179.682 177.584 -0.000 0.000 1.186 394 A CA 1.408 53.444 52.037 -0.001 0.000 0.620 394 A CB -0.479 18.518 19.000 -0.005 0.000 0.822 394 A HN 0.320 nan 8.150 nan 0.000 0.443 395 R N -0.681 119.819 120.500 -0.000 0.000 2.091 395 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 395 R C 2.031 178.336 176.300 0.008 0.000 1.136 395 R CA 1.543 57.644 56.100 0.001 0.000 0.959 395 R CB -0.623 29.678 30.300 0.000 0.000 0.856 395 R HN 0.398 nan 8.270 nan 0.000 0.437 396 V N 1.239 121.158 119.914 0.009 0.000 2.407 396 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 396 V C 2.022 178.128 176.094 0.021 0.000 1.055 396 V CA 1.767 64.075 62.300 0.013 0.000 1.049 396 V CB -0.430 31.398 31.823 0.010 0.000 0.662 396 V HN 0.359 nan 8.190 nan 0.000 0.455 397 E N -0.147 120.065 120.200 0.021 0.000 2.051 397 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 397 E C 2.009 178.640 176.600 0.052 0.000 0.991 397 E CA 1.527 57.947 56.400 0.033 0.000 0.799 397 E CB -0.143 29.570 29.700 0.021 0.000 0.748 397 E HN 0.628 nan 8.360 nan 0.000 0.449 398 D N 0.350 120.768 120.400 0.029 0.000 2.084 398 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 398 D C 1.968 178.305 176.300 0.062 0.000 0.985 398 D CA 1.206 55.223 54.000 0.028 0.000 0.826 398 D CB -0.302 40.493 40.800 -0.009 0.000 0.978 398 D HN 0.126 nan 8.370 nan 0.000 0.456 399 A N 1.164 124.008 122.820 0.040 0.000 1.948 399 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 399 A C 2.187 179.801 177.584 0.049 0.000 1.177 399 A CA 1.224 53.284 52.037 0.038 0.000 0.636 399 A CB -0.743 18.270 19.000 0.022 0.000 0.815 399 A HN 0.236 nan 8.150 nan 0.000 0.449 400 L N -0.866 120.389 121.223 0.053 0.000 2.017 400 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 400 L C 2.410 179.314 176.870 0.057 0.000 1.073 400 L CA 2.710 57.576 54.840 0.043 0.000 0.745 400 L CB -0.895 41.186 42.059 0.037 0.000 0.894 400 L HN 0.622 nan 8.230 nan 0.000 0.432 401 H N -0.148 118.920 119.070 -0.003 0.000 2.319 401 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 401 H C 1.921 177.248 175.328 -0.000 0.000 1.097 401 H CA 1.935 57.981 56.048 -0.002 0.000 1.285 401 H CB 0.034 29.794 29.762 -0.003 0.000 1.368 401 H HN 0.482 nan 8.280 nan 0.000 0.495 402 A N -0.095 122.846 122.820 0.201 0.000 1.877 402 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 402 A C 2.702 180.315 177.584 0.047 0.000 1.186 402 A CA 2.150 54.265 52.037 0.130 0.000 0.620 402 A CB -1.045 18.009 19.000 0.091 0.000 0.822 402 A HN 0.535 nan 8.150 nan 0.000 0.443 403 T N -0.542 114.030 114.554 0.030 0.000 2.788 403 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 403 T C 2.139 176.831 174.700 -0.013 0.000 1.044 403 T CA 1.328 63.433 62.100 0.009 0.000 1.139 403 T CB -0.248 68.625 68.868 0.008 0.000 0.867 403 T HN 0.312 nan 8.240 nan 0.000 0.454 404 R N 1.485 121.962 120.500 -0.038 0.000 2.081 404 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 404 R C 2.544 178.804 176.300 -0.067 0.000 1.131 404 R CA 1.785 57.845 56.100 -0.068 0.000 0.960 404 R CB -1.054 29.171 30.300 -0.125 0.000 0.856 404 R HN 0.426 nan 8.270 nan 0.000 0.436 405 A N 0.425 123.201 122.820 -0.073 0.000 1.902 405 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 405 A C 2.366 179.943 177.584 -0.012 0.000 1.181 405 A CA 1.868 53.879 52.037 -0.043 0.000 0.623 405 A CB -0.774 18.219 19.000 -0.011 0.000 0.818 405 A HN 0.416 nan 8.150 nan 0.000 0.443 406 A N -0.651 122.167 122.820 -0.002 0.000 1.978 406 A HA -0.010 4.309 4.320 -0.000 0.000 0.220 406 A C 2.181 179.765 177.584 -0.001 0.000 1.170 406 A CA 1.805 53.845 52.037 0.004 0.000 0.636 406 A CB -0.784 18.221 19.000 0.008 0.000 0.810 406 A HN 0.390 nan 8.150 nan 0.000 0.448 407 V N -0.141 119.769 119.914 -0.008 0.000 2.548 407 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 407 V C 2.347 178.436 176.094 -0.008 0.000 1.055 407 V CA 2.081 64.376 62.300 -0.008 0.000 1.065 407 V CB -0.666 31.150 31.823 -0.012 0.000 0.681 407 V HN 0.638 nan 8.190 nan 0.000 0.462 408 E N -0.009 120.184 120.200 -0.012 0.000 2.047 408 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 408 E C 1.551 178.149 176.600 -0.003 0.000 0.987 408 E CA 1.362 57.756 56.400 -0.010 0.000 0.799 408 E CB 0.029 29.719 29.700 -0.016 0.000 0.752 408 E HN 0.647 nan 8.360 nan 0.000 0.449 409 E N -0.794 119.406 120.200 -0.000 0.000 2.715 409 E HA 0.228 4.578 4.350 -0.000 0.000 0.224 409 E C 0.142 176.745 176.600 0.006 0.000 0.962 409 E CA 0.087 56.489 56.400 0.003 0.000 1.145 409 E CB 1.639 31.342 29.700 0.005 0.000 1.083 409 E HN 0.235 nan 8.360 nan 0.000 0.506 410 G N 1.166 109.969 108.800 0.005 0.000 2.725 410 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 410 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 410 G C -0.324 174.583 174.900 0.010 0.000 1.357 410 G CA -0.470 44.634 45.100 0.007 0.000 0.866 410 G HN 0.505 nan 8.290 nan 0.000 0.548 411 V N -2.711 117.210 119.914 0.012 0.000 3.040 411 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 411 V C 0.541 176.644 176.094 0.015 0.000 1.115 411 V CA 0.061 62.369 62.300 0.014 0.000 0.998 411 V CB 1.356 33.187 31.823 0.013 0.000 1.042 411 V HN 2.447 nan 8.190 nan 0.000 0.433 412 V N -0.646 119.277 119.914 0.016 0.000 3.130 412 V HA 1.014 5.134 4.120 -0.000 0.000 0.310 412 V C 0.483 176.588 176.094 0.018 0.000 1.158 412 V CA -0.687 61.624 62.300 0.018 0.000 1.029 412 V CB 1.221 33.055 31.823 0.019 0.000 1.057 412 V HN 2.077 nan 8.190 nan 0.000 0.436 413 A N 0.896 123.729 122.820 0.021 0.000 2.540 413 A HA 0.623 4.943 4.320 -0.000 0.000 0.239 413 A C 0.861 178.454 177.584 0.016 0.000 1.061 413 A CA 0.733 52.782 52.037 0.019 0.000 0.758 413 A CB -0.466 18.550 19.000 0.027 0.000 0.991 413 A HN 1.991 nan 8.150 nan 0.000 0.502 414 G N 0.098 108.903 108.800 0.008 0.000 2.543 414 G HA2 0.541 4.501 3.960 -0.000 0.000 0.267 414 G HA3 0.541 4.501 3.960 -0.000 0.000 0.267 414 G C 1.079 175.982 174.900 0.005 0.000 1.406 414 G CA -0.097 45.007 45.100 0.006 0.000 1.048 414 G HN 2.263 nan 8.290 nan 0.000 0.548 415 G N -1.999 106.803 108.800 0.004 0.000 2.225 415 G HA2 0.207 4.167 3.960 -0.000 0.000 0.267 415 G HA3 0.207 4.167 3.960 -0.000 0.000 0.267 415 G C 1.520 176.433 174.900 0.022 0.000 1.024 415 G CA 1.181 46.287 45.100 0.010 0.000 0.784 415 G HN 2.467 nan 8.290 nan 0.000 0.507 416 G N -2.282 106.530 108.800 0.020 0.000 2.196 416 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.268 416 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.268 416 G C 1.946 176.863 174.900 0.028 0.000 0.975 416 G CA 2.035 47.149 45.100 0.023 0.000 0.648 416 G HN 2.247 nan 8.290 nan 0.000 0.538 417 V N -1.316 118.616 119.914 0.031 0.000 2.667 417 V HA 0.339 4.459 4.120 -0.000 0.000 0.252 417 V C 2.754 178.871 176.094 0.039 0.000 1.065 417 V CA 2.067 64.391 62.300 0.040 0.000 1.083 417 V CB -0.558 31.292 31.823 0.044 0.000 0.692 417 V HN 1.382 nan 8.190 nan 0.000 0.468 418 A N 0.818 123.657 122.820 0.032 0.000 1.865 418 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 418 A C 2.232 179.833 177.584 0.028 0.000 1.191 418 A CA 2.315 54.370 52.037 0.029 0.000 0.623 418 A CB -0.808 18.207 19.000 0.024 0.000 0.826 418 A HN 0.597 nan 8.150 nan 0.000 0.444 419 L N -0.784 120.454 121.223 0.025 0.000 2.131 419 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 419 L C 2.446 179.331 176.870 0.025 0.000 1.092 419 L CA 0.924 55.778 54.840 0.022 0.000 0.759 419 L CB -0.367 41.704 42.059 0.021 0.000 0.903 419 L HN 0.408 nan 8.230 nan 0.000 0.435 420 I N -0.922 119.666 120.570 0.030 0.000 2.353 420 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 420 I C 2.646 178.785 176.117 0.037 0.000 1.119 420 I CA 0.672 61.993 61.300 0.034 0.000 1.417 420 I CB -0.137 37.889 38.000 0.043 0.000 1.078 420 I HN 0.241 nan 8.210 nan 0.000 0.421 421 R N 0.225 120.749 120.500 0.040 0.000 2.075 421 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 421 R C 2.232 178.549 176.300 0.029 0.000 1.126 421 R CA 1.032 57.155 56.100 0.039 0.000 0.963 421 R CB -1.030 29.296 30.300 0.043 0.000 0.858 421 R HN 0.238 nan 8.270 nan 0.000 0.435 422 V N 1.467 121.396 119.914 0.024 0.000 2.343 422 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 422 V C 2.560 178.664 176.094 0.016 0.000 1.051 422 V CA 1.872 64.183 62.300 0.018 0.000 1.036 422 V CB -0.915 30.917 31.823 0.015 0.000 0.654 422 V HN 0.312 nan 8.190 nan 0.000 0.451 423 A N 0.924 123.754 122.820 0.018 0.000 1.883 423 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 423 A C 2.562 180.155 177.584 0.015 0.000 1.186 423 A CA 2.517 54.563 52.037 0.015 0.000 0.624 423 A CB -0.907 18.103 19.000 0.017 0.000 0.822 423 A HN 0.697 nan 8.150 nan 0.000 0.444 424 S N 0.077 115.789 115.700 0.019 0.000 2.382 424 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 424 S C 1.732 176.340 174.600 0.014 0.000 1.027 424 S CA 1.508 59.718 58.200 0.018 0.000 0.991 424 S CB -0.423 62.791 63.200 0.023 0.000 0.823 424 S HN 0.610 nan 8.310 nan 0.000 0.469 425 K N 0.844 121.253 120.400 0.014 0.000 2.362 425 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 425 K C 1.138 177.743 176.600 0.009 0.000 1.046 425 K CA 0.687 56.980 56.287 0.011 0.000 0.952 425 K CB -0.276 32.231 32.500 0.012 0.000 0.753 425 K HN 0.452 nan 8.250 nan 0.000 0.466 426 L N -0.051 121.177 121.223 0.008 0.000 2.741 426 L HA 0.199 4.539 4.340 -0.000 0.000 0.237 426 L C 1.842 178.715 176.870 0.006 0.000 1.178 426 L CA -0.200 54.644 54.840 0.006 0.000 0.973 426 L CB -0.103 41.960 42.059 0.006 0.000 1.255 426 L HN 0.039 nan 8.230 nan 0.000 0.498 427 A N 0.213 123.037 122.820 0.006 0.000 2.032 427 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 427 A C 1.556 179.143 177.584 0.004 0.000 1.165 427 A CA 1.742 53.782 52.037 0.006 0.000 0.645 427 A CB -0.202 18.802 19.000 0.006 0.000 0.807 427 A HN 0.367 nan 8.150 nan 0.000 0.453 428 D N -1.256 119.146 120.400 0.004 0.000 2.369 428 D HA 0.174 4.814 4.640 -0.000 0.000 0.211 428 D C 0.122 176.423 176.300 0.002 0.000 1.077 428 D CA -0.275 53.727 54.000 0.003 0.000 0.842 428 D CB -0.013 40.788 40.800 0.002 0.000 0.947 428 D HN 0.337 nan 8.370 nan 0.000 0.509 429 L N 1.881 123.105 121.223 0.002 0.000 2.499 429 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 429 L C 0.115 176.986 176.870 0.002 0.000 1.195 429 L CA 0.598 55.439 54.840 0.002 0.000 0.882 429 L CB 0.147 42.208 42.059 0.002 0.000 1.133 429 L HN -0.222 nan 8.230 nan 0.000 0.483 430 R N 3.073 123.574 120.500 0.001 0.000 2.836 430 R HA 0.704 5.044 4.340 -0.000 0.000 0.269 430 R C -0.196 176.104 176.300 0.001 0.000 1.010 430 R CA -0.321 55.779 56.100 0.001 0.000 0.930 430 R CB 1.527 31.828 30.300 0.001 0.000 1.218 430 R HN 0.810 nan 8.270 nan 0.000 0.473 431 G N -0.345 108.455 108.800 0.001 0.000 2.990 431 G HA2 0.209 4.169 3.960 -0.000 0.000 0.208 431 G HA3 0.209 4.169 3.960 -0.000 0.000 0.208 431 G C 0.003 174.904 174.900 0.000 0.000 1.334 431 G CA -0.242 44.858 45.100 0.000 0.000 1.024 431 G HN 0.410 nan 8.290 nan 0.000 0.574 432 Q N -0.398 119.403 119.800 0.001 0.000 2.432 432 Q HA 0.138 4.478 4.340 -0.000 0.000 0.205 432 Q C -0.069 175.932 176.000 0.001 0.000 0.945 432 Q CA 0.694 56.498 55.803 0.001 0.000 0.924 432 Q CB 0.102 28.841 28.738 0.001 0.000 1.016 432 Q HN 0.605 nan 8.270 nan 0.000 0.503 433 N N -3.046 115.655 118.700 0.001 0.000 3.179 433 N HA 0.315 5.055 4.740 -0.000 0.000 0.250 433 N C -0.224 175.287 175.510 0.001 0.000 1.507 433 N CA -0.082 52.969 53.050 0.001 0.000 0.883 433 N CB 0.113 38.601 38.487 0.001 0.000 1.435 433 N HN -0.148 nan 8.380 nan 0.000 0.532 434 A N -0.287 122.533 122.820 0.001 0.000 1.908 434 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 434 A C 1.263 178.848 177.584 0.002 0.000 1.181 434 A CA 2.040 54.078 52.037 0.002 0.000 0.627 434 A CB -1.004 17.997 19.000 0.001 0.000 0.818 434 A HN 0.726 nan 8.150 nan 0.000 0.445 435 D N -0.509 119.892 120.400 0.002 0.000 2.117 435 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 435 D C 2.169 178.471 176.300 0.003 0.000 0.987 435 D CA 1.396 55.398 54.000 0.003 0.000 0.829 435 D CB -0.386 40.416 40.800 0.003 0.000 0.961 435 D HN 0.616 nan 8.370 nan 0.000 0.460 436 Q N 0.007 119.808 119.800 0.002 0.000 2.167 436 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 436 Q C 1.703 177.704 176.000 0.002 0.000 0.970 436 Q CA 0.677 56.481 55.803 0.002 0.000 0.855 436 Q CB 0.044 28.782 28.738 0.002 0.000 0.911 436 Q HN 0.246 nan 8.270 nan 0.000 0.438 437 N N -0.128 118.574 118.700 0.002 0.000 2.244 437 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 437 N C 1.765 177.276 175.510 0.002 0.000 1.016 437 N CA 0.815 53.867 53.050 0.002 0.000 0.866 437 N CB -0.123 38.365 38.487 0.002 0.000 0.980 437 N HN 0.048 nan 8.380 nan 0.000 0.430 438 V N 0.741 120.657 119.914 0.003 0.000 2.358 438 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 438 V C 2.424 178.520 176.094 0.004 0.000 1.047 438 V CA 1.896 64.198 62.300 0.003 0.000 1.035 438 V CB -1.141 30.684 31.823 0.003 0.000 0.658 438 V HN 0.309 nan 8.190 nan 0.000 0.452 439 G N 0.038 108.840 108.800 0.004 0.000 2.446 439 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 439 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 439 G C 1.587 176.489 174.900 0.003 0.000 1.168 439 G CA 1.113 46.215 45.100 0.004 0.000 0.771 439 G HN 0.474 nan 8.290 nan 0.000 0.551 440 I N 0.345 120.916 120.570 0.003 0.000 2.163 440 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 440 I C 2.706 178.825 176.117 0.004 0.000 1.085 440 I CA 1.117 62.419 61.300 0.003 0.000 1.347 440 I CB -0.091 37.910 38.000 0.002 0.000 1.044 440 I HN 0.018 nan 8.210 nan 0.000 0.408 441 K N 0.440 120.842 120.400 0.004 0.000 2.148 441 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 441 K C 2.114 178.717 176.600 0.005 0.000 1.050 441 K CA 0.921 57.211 56.287 0.004 0.000 0.942 441 K CB -0.715 31.788 32.500 0.004 0.000 0.724 441 K HN 0.210 nan 8.250 nan 0.000 0.446 442 V N 1.697 121.614 119.914 0.005 0.000 2.287 442 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 442 V C 2.461 178.559 176.094 0.007 0.000 1.053 442 V CA 2.114 64.417 62.300 0.006 0.000 1.027 442 V CB -0.772 31.054 31.823 0.006 0.000 0.646 442 V HN 0.308 nan 8.190 nan 0.000 0.447 443 A N -0.322 122.501 122.820 0.006 0.000 1.877 443 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 443 A C 2.175 179.763 177.584 0.007 0.000 1.186 443 A CA 1.764 53.805 52.037 0.006 0.000 0.620 443 A CB -0.563 18.439 19.000 0.004 0.000 0.822 443 A HN 0.501 nan 8.150 nan 0.000 0.443 444 L N -1.273 119.954 121.223 0.007 0.000 2.127 444 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 444 L C 2.818 179.693 176.870 0.009 0.000 1.089 444 L CA 1.698 56.543 54.840 0.008 0.000 0.757 444 L CB -0.559 41.505 42.059 0.008 0.000 0.899 444 L HN 0.436 nan 8.230 nan 0.000 0.434 445 R N 0.261 120.766 120.500 0.008 0.000 2.066 445 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 445 R C 2.444 178.750 176.300 0.009 0.000 1.131 445 R CA 1.303 57.408 56.100 0.008 0.000 0.955 445 R CB -0.240 30.065 30.300 0.007 0.000 0.851 445 R HN 0.323 nan 8.270 nan 0.000 0.432 446 A N 0.744 123.570 122.820 0.009 0.000 1.986 446 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 446 A C 2.084 179.676 177.584 0.012 0.000 1.171 446 A CA 1.580 53.624 52.037 0.011 0.000 0.640 446 A CB -0.473 18.534 19.000 0.011 0.000 0.811 446 A HN 0.347 nan 8.150 nan 0.000 0.451 447 M N -0.808 118.799 119.600 0.012 0.000 2.539 447 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 447 M C 1.476 177.785 176.300 0.016 0.000 1.069 447 M CA 1.141 56.450 55.300 0.014 0.000 1.081 447 M CB -0.217 32.392 32.600 0.014 0.000 1.412 447 M HN 0.484 nan 8.290 nan 0.000 0.482 448 E N -0.135 120.074 120.200 0.014 0.000 2.400 448 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 448 E C 2.056 178.663 176.600 0.011 0.000 1.012 448 E CA 0.388 56.797 56.400 0.014 0.000 0.875 448 E CB 0.110 29.818 29.700 0.012 0.000 0.859 448 E HN 0.476 nan 8.360 nan 0.000 0.498 449 A N 2.391 125.218 122.820 0.010 0.000 1.892 449 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 449 A C -0.345 177.245 177.584 0.009 0.000 1.188 449 A CA 1.402 53.444 52.037 0.009 0.000 0.631 449 A CB -1.423 17.583 19.000 0.010 0.000 0.822 449 A HN 0.131 nan 8.150 nan 0.000 0.447 450 P HA -0.164 nan 4.420 nan 0.000 0.214 450 P C 1.845 179.153 177.300 0.013 0.000 1.163 450 P CA 1.070 64.178 63.100 0.014 0.000 0.883 450 P CB -0.144 31.566 31.700 0.017 0.000 0.788 451 L N -0.817 120.415 121.223 0.015 0.000 2.042 451 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 451 L C 2.452 179.323 176.870 0.002 0.000 1.076 451 L CA 1.755 56.604 54.840 0.016 0.000 0.749 451 L CB -0.289 41.782 42.059 0.019 0.000 0.893 451 L HN -0.187 nan 8.230 nan 0.000 0.432 452 R N -0.866 119.632 120.500 -0.003 0.000 2.081 452 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 452 R C 2.345 178.638 176.300 -0.010 0.000 1.131 452 R CA 1.680 57.772 56.100 -0.014 0.000 0.960 452 R CB -0.322 29.973 30.300 -0.009 0.000 0.856 452 R HN 0.374 nan 8.270 nan 0.000 0.436 453 Q N 1.009 120.809 119.800 -0.001 0.000 2.079 453 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 453 Q C 1.821 177.824 176.000 0.005 0.000 0.974 453 Q CA 1.531 57.335 55.803 0.001 0.000 0.840 453 Q CB -0.144 28.596 28.738 0.004 0.000 0.898 453 Q HN 0.338 nan 8.270 nan 0.000 0.430 454 I N -0.715 119.862 120.570 0.011 0.000 2.208 454 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 454 I C 2.009 178.146 176.117 0.033 0.000 1.097 454 I CA 0.979 62.293 61.300 0.023 0.000 1.363 454 I CB -0.271 37.750 38.000 0.034 0.000 1.051 454 I HN 0.069 nan 8.210 nan 0.000 0.413 455 V N 0.446 120.368 119.914 0.014 0.000 2.358 455 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 455 V C 2.351 178.438 176.094 -0.012 0.000 1.047 455 V CA 1.490 63.781 62.300 -0.015 0.000 1.035 455 V CB -0.469 31.278 31.823 -0.126 0.000 0.658 455 V HN 0.339 nan 8.190 nan 0.000 0.452 456 L N 0.950 122.165 121.223 -0.013 0.000 2.012 456 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 456 L C 2.178 179.049 176.870 0.001 0.000 1.073 456 L CA 1.983 56.817 54.840 -0.009 0.000 0.748 456 L CB -0.888 41.166 42.059 -0.007 0.000 0.891 456 L HN 0.327 nan 8.230 nan 0.000 0.431 457 N N -1.247 117.457 118.700 0.007 0.000 2.364 457 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 457 N C 1.732 177.251 175.510 0.014 0.000 1.022 457 N CA 1.476 54.531 53.050 0.008 0.000 0.883 457 N CB -0.713 37.779 38.487 0.007 0.000 0.965 457 N HN 0.435 nan 8.380 nan 0.000 0.438 458 C N -0.746 118.569 119.300 0.025 0.000 2.481 458 C HA 0.234 4.694 4.460 -0.000 0.000 0.275 458 C C 1.732 176.738 174.990 0.028 0.000 1.419 458 C CA 0.503 59.543 59.018 0.037 0.000 1.773 458 C CB -1.052 26.740 27.740 0.087 0.000 1.862 458 C HN 0.627 nan 8.230 nan 0.000 0.530 459 G N 0.693 109.503 108.800 0.016 0.000 2.132 459 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.234 459 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.234 459 G C -0.214 174.691 174.900 0.008 0.000 0.989 459 G CA 0.138 45.244 45.100 0.010 0.000 0.676 459 G HN 0.477 nan 8.290 nan 0.000 0.522 460 E N 0.191 120.391 120.200 0.001 0.000 2.284 460 E HA 0.462 4.812 4.350 -0.000 0.000 0.255 460 E C 0.162 176.736 176.600 -0.043 0.000 1.052 460 E CA -0.732 55.656 56.400 -0.021 0.000 0.904 460 E CB 0.586 30.258 29.700 -0.046 0.000 1.217 460 E HN 0.477 nan 8.360 nan 0.000 0.438 461 E N 1.639 121.807 120.200 -0.055 0.000 2.052 461 E HA 0.125 4.475 4.350 -0.000 0.000 0.283 461 E C -1.746 174.811 176.600 -0.071 0.000 1.071 461 E CA -1.579 54.792 56.400 -0.048 0.000 0.851 461 E CB 0.877 30.561 29.700 -0.028 0.000 1.066 461 E HN 0.120 nan 8.360 nan 0.000 0.396 462 P HA -0.235 nan 4.420 nan 0.000 0.215 462 P C 1.160 178.432 177.300 -0.047 0.000 1.163 462 P CA 1.296 64.360 63.100 -0.060 0.000 0.894 462 P CB 0.301 31.981 31.700 -0.034 0.000 0.791 463 S N -1.160 114.522 115.700 -0.029 0.000 2.383 463 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 463 S C 1.959 176.551 174.600 -0.014 0.000 1.026 463 S CA 1.049 59.239 58.200 -0.016 0.000 0.981 463 S CB -1.057 62.137 63.200 -0.010 0.000 0.818 463 S HN -0.064 nan 8.310 nan 0.000 0.472 464 V N 1.287 121.190 119.914 -0.019 0.000 2.307 464 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 464 V C 2.287 178.384 176.094 0.006 0.000 1.045 464 V CA 1.465 63.761 62.300 -0.006 0.000 1.024 464 V CB -0.676 31.144 31.823 -0.004 0.000 0.651 464 V HN 0.336 nan 8.190 nan 0.000 0.449 465 V N 0.264 120.152 119.914 -0.044 0.000 2.358 465 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 465 V C 2.703 178.810 176.094 0.021 0.000 1.047 465 V CA 1.872 64.141 62.300 -0.052 0.000 1.035 465 V CB -1.141 30.444 31.823 -0.397 0.000 0.658 465 V HN 0.543 nan 8.190 nan 0.000 0.452 466 A N 0.501 123.315 122.820 -0.011 0.000 1.908 466 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 466 A C 2.071 179.680 177.584 0.042 0.000 1.181 466 A CA 2.423 54.471 52.037 0.018 0.000 0.627 466 A CB -0.897 18.105 19.000 0.003 0.000 0.818 466 A HN 0.609 nan 8.150 nan 0.000 0.445 467 N N -0.557 118.160 118.700 0.029 0.000 2.043 467 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 467 N C 1.737 177.272 175.510 0.041 0.000 1.037 467 N CA 2.515 55.581 53.050 0.027 0.000 0.851 467 N CB -0.482 38.013 38.487 0.012 0.000 1.027 467 N HN 0.411 nan 8.380 nan 0.000 0.422 468 T N -0.291 114.293 114.554 0.049 0.000 2.684 468 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 468 T C 1.987 176.781 174.700 0.158 0.000 1.036 468 T CA 1.465 63.586 62.100 0.035 0.000 1.148 468 T CB -0.571 68.250 68.868 -0.078 0.000 0.863 468 T HN 0.029 nan 8.240 nan 0.000 0.436 469 V N 1.564 121.610 119.914 0.220 0.000 2.287 469 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 469 V C 2.483 178.708 176.094 0.218 0.000 1.053 469 V CA 1.603 64.064 62.300 0.270 0.000 1.027 469 V CB -0.496 31.433 31.823 0.177 0.000 0.646 469 V HN 0.472 nan 8.190 nan 0.000 0.447 470 K N 0.105 120.581 120.400 0.126 0.000 2.209 470 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 470 K C 2.190 178.831 176.600 0.068 0.000 1.048 470 K CA 1.252 57.590 56.287 0.085 0.000 0.940 470 K CB -0.531 32.001 32.500 0.052 0.000 0.729 470 K HN 0.586 nan 8.250 nan 0.000 0.451 471 G N 1.114 109.952 108.800 0.063 0.000 2.422 471 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 471 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 471 G C 0.869 175.754 174.900 -0.026 0.000 1.140 471 G CA 0.853 45.959 45.100 0.010 0.000 0.775 471 G HN 0.391 nan 8.290 nan 0.000 0.545 472 G N -0.208 108.594 108.800 0.003 0.000 2.574 472 G HA2 0.501 4.461 3.960 -0.000 0.000 0.248 472 G HA3 0.501 4.461 3.960 -0.000 0.000 0.248 472 G C -0.592 174.317 174.900 0.016 0.000 1.422 472 G CA 0.367 45.389 45.100 -0.130 0.000 1.051 472 G HN 0.456 nan 8.290 nan 0.000 0.560 473 D N -3.962 116.459 120.400 0.035 0.000 2.713 473 D HA 0.512 5.152 4.640 -0.000 0.000 0.306 473 D C 0.597 176.960 176.300 0.104 0.000 1.299 473 D CA 0.523 54.566 54.000 0.071 0.000 0.823 473 D CB 0.485 41.299 40.800 0.023 0.000 1.353 473 D HN 1.730 nan 8.370 nan 0.000 0.447 474 G N 0.462 109.310 108.800 0.080 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 0.255 175.218 174.900 0.104 0.000 1.190 474 G CA 0.407 45.554 45.100 0.078 0.000 0.971 474 G HN 0.777 nan 8.290 nan 0.000 0.559 475 N N -0.016 118.747 118.700 0.106 0.000 2.370 475 N HA 0.224 4.964 4.740 -0.000 0.000 0.198 475 N C 0.297 175.892 175.510 0.142 0.000 1.156 475 N CA -0.092 53.017 53.050 0.100 0.000 0.839 475 N CB 0.150 38.679 38.487 0.070 0.000 0.989 475 N HN 0.473 nan 8.380 nan 0.000 0.468 476 Y N 1.509 121.843 120.300 0.056 0.000 2.526 476 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 476 Y C 0.717 176.688 175.900 0.118 0.000 1.156 476 Y CA 0.205 58.354 58.100 0.083 0.000 1.419 476 Y CB 0.167 38.668 38.460 0.069 0.000 1.250 476 Y HN 0.012 nan 8.280 nan 0.000 0.540 477 G N 3.960 112.537 108.800 -0.373 0.000 2.619 477 G HA2 0.275 4.235 3.960 -0.000 0.000 0.305 477 G HA3 0.275 4.235 3.960 -0.000 0.000 0.305 477 G C -2.485 172.304 174.900 -0.185 0.000 1.330 477 G CA -0.921 44.057 45.100 -0.203 0.000 0.789 477 G HN 0.515 nan 8.290 nan 0.000 0.487 478 Y N 1.501 121.648 120.300 -0.254 0.000 2.328 478 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 478 Y C -0.078 175.659 175.900 -0.272 0.000 0.966 478 Y CA -1.375 56.478 58.100 -0.410 0.000 1.136 478 Y CB 1.538 39.733 38.460 -0.441 0.000 1.170 478 Y HN 0.419 nan 8.280 nan 0.000 0.470 479 N N 4.763 123.033 118.700 -0.717 0.000 2.439 479 N HA 0.171 4.911 4.740 -0.000 0.000 0.243 479 N C 0.449 175.508 175.510 -0.752 0.000 1.088 479 N CA 0.560 53.293 53.050 -0.529 0.000 0.940 479 N CB 1.384 39.650 38.487 -0.369 0.000 1.180 479 N HN 0.915 nan 8.380 nan 0.000 0.505 480 A N 3.679 126.231 122.820 -0.447 0.000 2.067 480 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 480 A C 2.016 179.476 177.584 -0.207 0.000 1.158 480 A CA 1.545 53.415 52.037 -0.278 0.000 0.661 480 A CB -0.346 18.630 19.000 -0.039 0.000 0.801 480 A HN 0.702 nan 8.150 nan 0.000 0.452 481 A N -0.339 122.367 122.820 -0.190 0.000 1.897 481 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 481 A C 2.321 179.821 177.584 -0.140 0.000 1.181 481 A CA 2.265 54.225 52.037 -0.129 0.000 0.620 481 A CB -0.894 18.045 19.000 -0.103 0.000 0.821 481 A HN 0.743 nan 8.150 nan 0.000 0.443 482 T N -3.836 110.600 114.554 -0.197 0.000 3.022 482 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 482 T C 0.174 174.749 174.700 -0.209 0.000 1.060 482 T CA 0.617 62.617 62.100 -0.168 0.000 1.013 482 T CB -0.139 68.641 68.868 -0.146 0.000 0.982 482 T HN 0.524 nan 8.240 nan 0.000 0.508 483 E N 1.320 121.295 120.200 -0.375 0.000 2.340 483 E HA -0.124 4.226 4.350 -0.000 0.000 0.240 483 E C -0.906 175.475 176.600 -0.366 0.000 1.154 483 E CA 0.544 56.689 56.400 -0.425 0.000 0.717 483 E CB -1.395 28.260 29.700 -0.075 0.000 1.250 483 E HN 0.665 nan 8.360 nan 0.000 0.386 484 E N -0.242 119.641 120.200 -0.528 0.000 2.340 484 E HA 0.418 4.768 4.350 -0.000 0.000 0.273 484 E C -0.426 175.969 176.600 -0.343 0.000 0.891 484 E CA -0.736 55.511 56.400 -0.254 0.000 0.757 484 E CB 1.046 30.676 29.700 -0.116 0.000 1.231 484 E HN 0.039 nan 8.360 nan 0.000 0.439 485 Y N 0.100 120.375 120.300 -0.042 0.000 2.326 485 Y HA 0.623 5.173 4.550 -0.000 0.000 0.324 485 Y C 1.274 177.117 175.900 -0.095 0.000 1.291 485 Y CA 0.603 58.639 58.100 -0.108 0.000 1.348 485 Y CB 1.513 39.942 38.460 -0.053 0.000 1.294 485 Y HN 0.688 nan 8.280 nan 0.000 0.525 486 G N 0.381 109.173 108.800 -0.013 0.000 2.333 486 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.288 486 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.288 486 G C -1.909 173.027 174.900 0.059 0.000 1.286 486 G CA -1.175 43.975 45.100 0.084 0.000 0.865 486 G HN 0.530 nan 8.290 nan 0.000 0.506 487 N N 1.087 119.840 118.700 0.088 0.000 2.406 487 N HA 0.150 4.890 4.740 -0.000 0.000 0.251 487 N C 1.708 177.234 175.510 0.026 0.000 1.069 487 N CA -0.554 52.545 53.050 0.081 0.000 0.947 487 N CB 0.857 39.392 38.487 0.081 0.000 1.111 487 N HN 0.373 nan 8.380 nan 0.000 0.497 488 M N 3.401 123.008 119.600 0.012 0.000 2.149 488 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 488 M C 1.613 177.913 176.300 -0.000 0.000 1.064 488 M CA 1.122 56.417 55.300 -0.009 0.000 1.102 488 M CB -0.622 31.975 32.600 -0.005 0.000 1.369 488 M HN 0.543 nan 8.290 nan 0.000 0.408 489 I N 0.521 121.099 120.570 0.015 0.000 2.202 489 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 489 I C 1.916 178.039 176.117 0.010 0.000 1.091 489 I CA 1.409 62.717 61.300 0.014 0.000 1.368 489 I CB -1.671 36.341 38.000 0.021 0.000 1.058 489 I HN 0.239 nan 8.210 nan 0.000 0.410 490 D N 0.598 121.007 120.400 0.015 0.000 2.178 490 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 490 D C 2.159 178.460 176.300 0.002 0.000 0.980 490 D CA 1.112 55.120 54.000 0.012 0.000 0.842 490 D CB -0.130 40.682 40.800 0.021 0.000 0.948 490 D HN 0.362 nan 8.370 nan 0.000 0.472 491 M N -0.720 118.877 119.600 -0.006 0.000 2.561 491 M HA 0.151 4.631 4.480 -0.000 0.000 0.238 491 M C 0.999 177.286 176.300 -0.022 0.000 1.131 491 M CA 0.389 55.676 55.300 -0.021 0.000 1.046 491 M CB 0.524 33.100 32.600 -0.040 0.000 1.532 491 M HN 0.019 nan 8.290 nan 0.000 0.497 492 G N 2.233 111.025 108.800 -0.013 0.000 2.176 492 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 492 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 492 G C -0.047 174.844 174.900 -0.015 0.000 1.024 492 G CA -0.171 44.922 45.100 -0.011 0.000 0.755 492 G HN 0.539 nan 8.290 nan 0.000 0.507 493 I N 1.008 121.567 120.570 -0.018 0.000 2.361 493 I HA 0.455 4.625 4.170 -0.000 0.000 0.282 493 I C 0.480 176.592 176.117 -0.008 0.000 1.075 493 I CA -0.468 60.820 61.300 -0.020 0.000 1.205 493 I CB 0.393 38.371 38.000 -0.036 0.000 1.406 493 I HN 0.021 nan 8.210 nan 0.000 0.481 494 L N 4.617 125.839 121.223 -0.002 0.000 2.341 494 L HA 0.699 5.039 4.340 -0.000 0.000 0.267 494 L C -0.996 175.880 176.870 0.009 0.000 1.009 494 L CA -0.963 53.880 54.840 0.005 0.000 0.819 494 L CB 2.054 44.117 42.059 0.008 0.000 1.323 494 L HN 0.272 nan 8.230 nan 0.000 0.425 495 D N 0.649 121.057 120.400 0.014 0.000 2.646 495 D HA 0.388 5.028 4.640 -0.000 0.000 0.245 495 D C -2.655 173.658 176.300 0.022 0.000 1.099 495 D CA -1.427 52.584 54.000 0.019 0.000 0.849 495 D CB 2.526 43.338 40.800 0.019 0.000 1.448 495 D HN 0.125 nan 8.370 nan 0.000 0.489 496 P HA 0.088 nan 4.420 nan 0.000 0.267 496 P C 0.838 178.153 177.300 0.026 0.000 1.209 496 P CA 0.003 63.120 63.100 0.027 0.000 0.763 496 P CB 0.660 32.382 31.700 0.037 0.000 0.816 497 T N 2.489 117.056 114.554 0.020 0.000 2.778 497 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 497 T C 1.601 176.313 174.700 0.021 0.000 1.050 497 T CA 1.334 63.446 62.100 0.019 0.000 1.137 497 T CB -0.259 68.618 68.868 0.014 0.000 0.860 497 T HN 0.497 nan 8.240 nan 0.000 0.468 498 K N 0.760 121.174 120.400 0.024 0.000 2.057 498 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 498 K C 2.425 179.053 176.600 0.046 0.000 1.049 498 K CA 1.337 57.642 56.287 0.030 0.000 0.931 498 K CB -0.312 32.204 32.500 0.026 0.000 0.714 498 K HN 0.318 nan 8.250 nan 0.000 0.440 499 V N 0.245 120.190 119.914 0.051 0.000 2.453 499 V HA -0.148 3.971 4.120 -0.000 0.000 0.247 499 V C 1.691 177.817 176.094 0.054 0.000 1.048 499 V CA 2.348 64.685 62.300 0.062 0.000 1.049 499 V CB -0.488 31.371 31.823 0.060 0.000 0.672 499 V HN 0.339 nan 8.190 nan 0.000 0.457 500 T N 0.588 115.166 114.554 0.040 0.000 2.777 500 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 500 T C 1.966 176.684 174.700 0.030 0.000 1.040 500 T CA 2.026 64.145 62.100 0.033 0.000 1.141 500 T CB -0.382 68.501 68.868 0.025 0.000 0.868 500 T HN 0.605 nan 8.240 nan 0.000 0.444 501 R N 0.945 121.459 120.500 0.023 0.000 2.081 501 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 501 R C 2.506 178.809 176.300 0.004 0.000 1.131 501 R CA 1.742 57.846 56.100 0.007 0.000 0.960 501 R CB -0.339 29.961 30.300 -0.000 0.000 0.856 501 R HN 0.242 nan 8.270 nan 0.000 0.436 502 S N 0.595 116.320 115.700 0.042 0.000 2.368 502 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 502 S C 2.033 176.727 174.600 0.157 0.000 1.030 502 S CA 1.091 59.350 58.200 0.100 0.000 0.999 502 S CB -0.260 63.057 63.200 0.195 0.000 0.844 502 S HN 0.574 nan 8.310 nan 0.000 0.459 503 A N 1.541 124.433 122.820 0.120 0.000 1.883 503 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 503 A C 2.158 179.792 177.584 0.084 0.000 1.186 503 A CA 1.664 53.766 52.037 0.110 0.000 0.624 503 A CB -0.832 18.208 19.000 0.067 0.000 0.822 503 A HN 0.417 nan 8.150 nan 0.000 0.444 504 L N -0.277 120.971 121.223 0.041 0.000 2.056 504 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 504 L C 2.518 179.381 176.870 -0.011 0.000 1.078 504 L CA 2.334 57.184 54.840 0.016 0.000 0.749 504 L CB -0.715 41.346 42.059 0.003 0.000 0.901 504 L HN 0.518 nan 8.230 nan 0.000 0.433 505 Q N -1.882 117.878 119.800 -0.067 0.000 2.079 505 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 505 Q C 2.117 178.002 176.000 -0.192 0.000 0.974 505 Q CA 1.865 57.568 55.803 -0.167 0.000 0.840 505 Q CB -0.270 28.297 28.738 -0.284 0.000 0.898 505 Q HN 0.516 nan 8.270 nan 0.000 0.430 506 Y N 0.144 120.447 120.300 0.005 0.000 2.314 506 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 506 Y C 2.323 178.225 175.900 0.004 0.000 1.129 506 Y CA 0.788 58.891 58.100 0.004 0.000 1.201 506 Y CB -0.528 37.934 38.460 0.004 0.000 0.999 506 Y HN 0.122 nan 8.280 nan 0.000 0.541 507 A N 0.101 123.003 122.820 0.136 0.000 1.858 507 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 507 A C 2.472 180.087 177.584 0.052 0.000 1.190 507 A CA 2.011 54.097 52.037 0.082 0.000 0.617 507 A CB -1.263 17.771 19.000 0.057 0.000 0.827 507 A HN 0.372 nan 8.150 nan 0.000 0.443 508 A N -0.813 122.023 122.820 0.028 0.000 1.933 508 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 508 A C 2.475 180.068 177.584 0.014 0.000 1.175 508 A CA 2.193 54.237 52.037 0.012 0.000 0.628 508 A CB -0.986 18.010 19.000 -0.007 0.000 0.814 508 A HN 0.626 nan 8.150 nan 0.000 0.444 509 S N -0.462 115.247 115.700 0.014 0.000 2.351 509 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 509 S C 1.909 176.536 174.600 0.045 0.000 1.035 509 S CA 1.982 60.196 58.200 0.024 0.000 1.031 509 S CB -0.564 62.658 63.200 0.036 0.000 0.928 509 S HN 0.319 nan 8.310 nan 0.000 0.433 510 V N 2.244 122.198 119.914 0.067 0.000 2.427 510 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 510 V C 2.913 179.028 176.094 0.037 0.000 1.051 510 V CA 1.583 63.916 62.300 0.054 0.000 1.048 510 V CB -1.442 30.417 31.823 0.060 0.000 0.666 510 V HN 0.629 nan 8.190 nan 0.000 0.456 511 A N 0.804 123.644 122.820 0.034 0.000 1.908 511 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 511 A C 2.433 180.029 177.584 0.020 0.000 1.181 511 A CA 2.049 54.101 52.037 0.025 0.000 0.627 511 A CB -1.260 17.753 19.000 0.022 0.000 0.818 511 A HN 0.523 nan 8.150 nan 0.000 0.445 512 G N -0.252 108.559 108.800 0.018 0.000 2.418 512 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 512 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 512 G C 1.558 176.468 174.900 0.016 0.000 1.158 512 G CA 1.047 46.156 45.100 0.014 0.000 0.771 512 G HN 0.439 nan 8.290 nan 0.000 0.545 513 L N -0.264 120.971 121.223 0.020 0.000 2.046 513 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 513 L C 3.133 180.014 176.870 0.018 0.000 1.077 513 L CA 1.035 55.886 54.840 0.020 0.000 0.747 513 L CB -0.335 41.738 42.059 0.023 0.000 0.896 513 L HN 0.240 nan 8.230 nan 0.000 0.432 514 M N -0.590 119.022 119.600 0.020 0.000 2.132 514 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 514 M C 2.312 178.622 176.300 0.017 0.000 1.065 514 M CA 1.806 57.117 55.300 0.019 0.000 1.122 514 M CB -0.365 32.247 32.600 0.020 0.000 1.365 514 M HN 0.192 nan 8.290 nan 0.000 0.411 515 I N 0.154 120.734 120.570 0.016 0.000 2.423 515 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 515 I C 1.809 177.935 176.117 0.015 0.000 1.151 515 I CA 1.459 62.768 61.300 0.015 0.000 1.421 515 I CB -0.433 37.575 38.000 0.013 0.000 1.079 515 I HN 0.409 nan 8.210 nan 0.000 0.431 516 T N -3.584 110.980 114.554 0.016 0.000 3.176 516 T HA 0.156 4.506 4.350 -0.000 0.000 0.263 516 T C 0.545 175.256 174.700 0.019 0.000 1.021 516 T CA -0.294 61.816 62.100 0.017 0.000 0.905 516 T CB -0.353 68.524 68.868 0.016 0.000 1.057 516 T HN -0.070 nan 8.240 nan 0.000 0.558 517 T N 2.425 116.990 114.554 0.018 0.000 2.780 517 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 517 T C 0.642 175.354 174.700 0.019 0.000 0.949 517 T CA -0.460 61.649 62.100 0.016 0.000 1.074 517 T CB 1.450 70.326 68.868 0.012 0.000 0.910 517 T HN 0.100 nan 8.240 nan 0.000 0.501 518 E N 0.624 120.839 120.200 0.025 0.000 2.413 518 E HA 0.163 4.512 4.350 -0.000 0.000 0.203 518 E C 0.207 176.819 176.600 0.021 0.000 0.957 518 E CA 0.160 56.592 56.400 0.053 0.000 0.950 518 E CB 0.673 30.430 29.700 0.094 0.000 0.957 518 E HN 0.578 nan 8.360 nan 0.000 0.497 519 C N 0.606 119.865 119.300 -0.067 0.000 2.783 519 C HA 0.689 5.149 4.460 -0.000 0.000 0.312 519 C C -1.280 173.605 174.990 -0.176 0.000 1.182 519 C CA -0.644 58.212 59.018 -0.270 0.000 1.432 519 C CB 0.402 27.924 27.740 -0.362 0.000 1.933 519 C HN 0.118 nan 8.230 nan 0.000 0.473 520 M N 5.040 124.533 119.600 -0.178 0.000 2.395 520 M HA 0.604 5.084 4.480 -0.000 0.000 0.307 520 M C -1.099 175.256 176.300 0.091 0.000 1.091 520 M CA -0.592 54.726 55.300 0.030 0.000 0.919 520 M CB 2.113 34.850 32.600 0.229 0.000 1.662 520 M HN 0.392 nan 8.290 nan 0.000 0.440 521 V N 1.269 121.203 119.914 0.034 0.000 2.487 521 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 521 V C -0.320 175.723 176.094 -0.085 0.000 1.028 521 V CA -0.420 61.882 62.300 0.003 0.000 0.860 521 V CB 1.916 33.723 31.823 -0.027 0.000 0.991 521 V HN 0.954 nan 8.190 nan 0.000 0.427 522 T N 1.902 116.360 114.554 -0.160 0.000 2.843 522 T HA 0.409 4.759 4.350 -0.000 0.000 0.302 522 T C -1.362 173.229 174.700 -0.181 0.000 1.232 522 T CA -0.537 61.404 62.100 -0.264 0.000 1.009 522 T CB 1.909 70.429 68.868 -0.581 0.000 1.254 522 T HN 0.651 nan 8.240 nan 0.000 0.504 523 D N 1.748 122.056 120.400 -0.154 0.000 2.399 523 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 523 D C -0.030 176.214 176.300 -0.094 0.000 1.133 523 D CA -0.098 53.845 54.000 -0.095 0.000 0.890 523 D CB 0.443 41.196 40.800 -0.077 0.000 1.201 523 D HN 0.260 nan 8.370 nan 0.000 0.432 524 L N 4.457 125.654 121.223 -0.043 0.000 2.453 524 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 524 L C -1.755 175.100 176.870 -0.025 0.000 1.182 524 L CA -1.299 53.532 54.840 -0.016 0.000 0.858 524 L CB 0.191 42.254 42.059 0.006 0.000 1.120 524 L HN 0.312 nan 8.230 nan 0.000 0.474 525 P HA 0.055 nan 4.420 nan 0.000 0.252 525 P C -0.954 176.342 177.300 -0.007 0.000 1.635 525 P CA 0.342 63.432 63.100 -0.016 0.000 1.206 525 P CB -0.057 31.642 31.700 -0.000 0.000 1.911 526 K N 0.000 120.393 120.400 -0.012 0.000 2.780 526 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 526 K CA 0.000 56.282 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